============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 25 0.840 13.868 7.836 -19.466 -99.200 -91.000 TYR 28 0.840 4.167 12.735 -18.841 -99.200 -91.000 PHE 31 1.000 0.125 14.775 -15.287 -99.200 -91.000 HIS 50 0.900 14.141 -4.101 -15.464 -99.200 -91.000 TRP 54 1.040 18.867 -5.426 -6.085 -99.200 -91.000 TRP6 54 1.020 17.185 -5.694 -4.443 -99.200 -91.000 PHE 61 1.000 16.268 -13.478 -2.642 -99.200 -91.000 HIS 67 0.900 6.964 -22.975 -2.261 -99.200 -91.000 HIS 71 0.900 5.752 -14.733 3.127 -99.200 -91.000 TRP 77 1.040 5.029 -5.840 -3.432 -99.200 -91.000 TRP6 77 1.020 4.110 -4.041 -4.664 -99.200 -91.000 TRP 87 1.040 19.839 6.445 -4.685 -99.200 -91.000 TRP6 87 1.020 21.548 7.347 -3.356 -99.200 -91.000 HIS 92 0.900 15.697 16.299 -9.299 -99.200 -91.000 PHE 98 1.000 6.520 8.926 -8.378 -99.200 -91.000 PHE 119 1.000 3.100 12.239 -5.085 -99.200 -91.000 PHE 129 1.000 16.928 7.582 2.595 -99.200 -91.000 PHE 139 1.000 19.346 3.005 -2.654 -99.200 -91.000 TYR 153 0.840 12.446 -11.876 13.306 -99.200 -91.000 PHE 155 1.000 11.177 -17.189 6.262 -99.200 -91.000 HIS 166 0.900 21.769 -18.310 4.579 -99.200 -91.000 HIS 168 0.900 17.356 -14.011 12.115 -99.200 -91.000 HIS 180 0.900 35.313 -1.781 5.475 -99.200 -91.000 HIS 193 0.900 28.929 2.039 18.564 -99.200 -91.000 HIS 205 0.900 10.640 7.365 10.047 -99.200 -91.000 HIS 208 0.900 3.041 4.489 9.114 -99.200 -91.000 HIS 216 0.900 -3.825 5.442 -3.052 -99.200 -91.000 TYR 218 0.840 -7.508 -5.138 -1.598 -99.200 -91.000 HIS 239 0.900 1.948 -6.803 1.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hlvA1 ASN 304 HA -0.03 -0.02 0.14 -0.75 4.76 4.09 3hlvA1 ASN 304 HB2 -0.05 0.01 0.12 -0.04 2.88 2.92 3hlvA1 ASN 304 HB3 -0.03 0.00 0.06 -0.04 2.79 2.78 3hlvA1 ASN 304 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.91 3hlvA1 ASN 304 HD22 -0.03 -0.07 -0.08 -0.04 7.74 7.52 3hlvA1 SER 305 H -0.02 0.28 -0.06 -0.55 8.46 8.11 3hlvA1 SER 305 HA -0.03 0.10 0.66 -0.75 4.49 4.47 3hlvA1 SER 305 HB2 -0.07 0.12 -0.09 -0.04 3.95 3.86 3hlvA1 SER 305 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 3hlvA1 LEU 306 H -0.00 0.27 -0.01 -0.55 8.37 8.08 3hlvA1 LEU 306 HA 0.01 0.16 0.69 -0.75 4.35 4.45 3hlvA1 LEU 306 HB2 -0.00 0.04 0.06 -0.04 1.64 1.69 3hlvA1 LEU 306 HB3 -0.00 0.05 0.12 -0.04 1.64 1.77 3hlvA1 LEU 306 HG -0.00 0.01 0.01 -0.04 1.64 1.62 3hlvA1 LEU 306 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 3hlvA1 LEU 306 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 3hlvA1 ALA 307 H 0.03 0.08 -0.30 -0.55 8.40 7.66 3hlvA1 ALA 307 HA 0.01 0.16 0.62 -0.75 4.34 4.38 3hlvA1 ALA 307 HB3 0.04 0.02 -0.09 -0.04 1.41 1.33 3hlvA1 LEU 308 H 0.03 0.27 -0.34 -0.55 8.37 7.79 3hlvA1 LEU 308 HA 0.02 0.11 0.50 -0.75 4.35 4.22 3hlvA1 LEU 308 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 3hlvA1 LEU 308 HB3 0.04 0.46 0.28 -0.04 1.64 2.38 3hlvA1 LEU 308 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 3hlvA1 LEU 308 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3hlvA1 LEU 308 HD23 0.01 0.01 -0.17 -0.04 0.89 0.71 3hlvA1 SER 309 H 0.01 0.03 -0.34 -0.55 8.46 7.61 3hlvA1 SER 309 HA -0.00 0.17 0.50 -0.75 4.49 4.40 3hlvA1 SER 309 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 3hlvA1 SER 309 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 3hlvA1 LEU 310 H -0.00 0.23 -0.72 -0.55 8.37 7.33 3hlvA1 LEU 310 HA -0.01 0.04 0.62 -0.75 4.35 4.24 3hlvA1 LEU 310 HB2 -0.01 0.19 -0.02 -0.04 1.64 1.76 3hlvA1 LEU 310 HB3 -0.01 0.02 -0.14 -0.04 1.64 1.46 3hlvA1 LEU 310 HG -0.01 -0.04 -0.01 -0.04 1.64 1.55 3hlvA1 LEU 310 HD13 -0.00 0.04 0.05 -0.04 0.93 0.98 3hlvA1 LEU 310 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.66 3hlvA1 THR 311 H -0.02 0.05 0.15 -0.55 8.28 7.92 3hlvA1 THR 311 HA -0.05 0.24 0.74 -0.75 4.39 4.57 3hlvA1 THR 311 HB -0.03 0.13 0.14 -0.04 4.32 4.53 3hlvA1 THR 311 HG23 -0.03 -0.11 -0.00 -0.04 1.22 1.03 3hlvA1 ALA 312 H -0.13 0.21 0.14 -0.55 8.40 8.08 3hlvA1 ALA 312 HA -0.07 0.14 0.36 -0.75 4.34 4.03 3hlvA1 ALA 312 HB3 -0.34 0.03 0.12 -0.04 1.41 1.18 3hlvA1 ASP 313 H -0.07 0.05 -0.27 -0.55 8.40 7.57 3hlvA1 ASP 313 HA 0.03 0.17 0.78 -0.75 4.63 4.86 3hlvA1 ASP 313 HB2 0.00 -0.02 0.06 -0.04 2.71 2.70 3hlvA1 ASP 313 HB3 0.02 0.07 -0.08 -0.04 2.70 2.67 3hlvA1 GLN 314 H -0.02 0.04 -0.08 -0.55 8.47 7.87 3hlvA1 GLN 314 HA 0.00 0.12 0.56 -0.75 4.36 4.30 3hlvA1 GLN 314 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.19 3hlvA1 GLN 314 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 3hlvA1 GLN 314 HG2 -0.00 0.08 0.07 -0.04 2.40 2.50 3hlvA1 GLN 314 HG3 -0.01 -0.11 0.10 -0.04 2.39 2.33 3hlvA1 GLN 314 HE21 -0.01 0.09 0.05 -0.04 6.97 7.06 3hlvA1 GLN 314 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 3hlvA1 MET 315 H -0.01 0.14 -0.70 -0.55 8.47 7.35 3hlvA1 MET 315 HA -0.01 0.16 0.61 -0.75 4.52 4.53 3hlvA1 MET 315 HB2 -0.01 0.11 0.07 -0.04 2.15 2.28 3hlvA1 MET 315 HB3 -0.01 0.01 -0.00 -0.04 2.03 1.99 3hlvA1 MET 315 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.48 3hlvA1 MET 315 HG3 -0.02 0.04 -0.15 -0.04 2.56 2.39 3hlvA1 MET 315 HE3 -0.03 0.01 0.00 -0.04 2.10 2.05 3hlvA1 VAL 316 H 0.01 0.39 0.13 -0.55 8.24 8.22 3hlvA1 VAL 316 HA 0.01 0.08 0.34 -0.75 4.13 3.80 3hlvA1 VAL 316 HB 0.03 0.06 0.19 -0.04 2.12 2.37 3hlvA1 VAL 316 HG13 0.04 -0.00 0.02 -0.04 0.97 0.99 3hlvA1 VAL 316 HG23 0.02 0.02 0.08 -0.04 0.95 1.02 3hlvA1 SER 317 H 0.01 0.25 -0.67 -0.55 8.46 7.50 3hlvA1 SER 317 HA 0.02 0.08 0.50 -0.75 4.49 4.34 3hlvA1 SER 317 HB2 0.02 -0.02 0.06 -0.04 3.95 3.96 3hlvA1 SER 317 HB3 0.02 0.14 0.10 -0.04 3.93 4.15 3hlvA1 ALA 318 H 0.01 0.26 -0.35 -0.55 8.40 7.77 3hlvA1 ALA 318 HA 0.01 0.05 0.62 -0.75 4.34 4.26 3hlvA1 ALA 318 HB3 -0.01 0.07 0.23 -0.04 1.41 1.66 3hlvA1 LEU 319 H 0.01 0.42 -0.10 -0.55 8.37 8.15 3hlvA1 LEU 319 HA 0.02 0.18 0.46 -0.75 4.35 4.25 3hlvA1 LEU 319 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 3hlvA1 LEU 319 HB3 0.04 0.02 -0.05 -0.04 1.64 1.62 3hlvA1 LEU 319 HG -0.02 0.05 -0.01 -0.04 1.64 1.61 3hlvA1 LEU 319 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 3hlvA1 LEU 319 HD23 -0.08 0.03 0.02 -0.04 0.89 0.82 3hlvA1 LEU 320 H 0.03 0.37 -0.18 -0.55 8.37 8.05 3hlvA1 LEU 320 HA 0.06 0.03 0.47 -0.75 4.35 4.16 3hlvA1 LEU 320 HB2 0.04 0.02 0.17 -0.04 1.64 1.83 3hlvA1 LEU 320 HB3 0.04 -0.03 0.01 -0.04 1.64 1.63 3hlvA1 LEU 320 HG 0.03 0.21 0.11 -0.04 1.64 1.94 3hlvA1 LEU 320 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 3hlvA1 LEU 320 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.81 3hlvA1 ASP 321 H 0.05 0.11 -0.85 -0.55 8.40 7.16 3hlvA1 ASP 321 HA 0.06 0.01 0.25 -0.75 4.63 4.19 3hlvA1 ASP 321 HB2 0.03 0.40 0.25 -0.04 2.71 3.35 3hlvA1 ASP 321 HB3 0.04 0.10 0.04 -0.04 2.70 2.84 3hlvA1 ALA 322 H 0.09 0.21 -0.22 -0.55 8.40 7.93 3hlvA1 ALA 322 HA 0.12 0.03 0.49 -0.75 4.34 4.23 3hlvA1 ALA 322 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 3hlvA1 GLU 323 H 0.16 0.18 -0.53 -0.55 8.60 7.87 3hlvA1 GLU 323 HA 0.14 -0.03 0.24 -0.75 4.29 3.89 3hlvA1 GLU 323 HB2 0.09 0.11 0.06 -0.04 2.09 2.31 3hlvA1 GLU 323 HB3 0.07 0.04 -0.05 -0.04 1.99 2.00 3hlvA1 GLU 323 HG2 0.11 0.10 0.11 -0.04 2.34 2.62 3hlvA1 GLU 323 HG3 0.08 -0.11 0.04 -0.04 2.34 2.32 3hlvA1 PRO 324 HA 0.09 0.11 0.55 -0.51 4.44 4.67 3hlvA1 PRO 324 HB2 -0.09 0.04 -0.05 -0.04 2.28 2.13 3hlvA1 PRO 324 HB3 0.00 -0.06 0.04 -0.04 2.02 1.96 3hlvA1 PRO 324 HG2 -0.44 -0.04 0.00 -0.04 2.03 1.52 3hlvA1 PRO 324 HG3 -0.22 0.04 -0.02 -0.04 2.03 1.79 3hlvA1 PRO 324 HD2 -0.24 0.02 0.13 -0.04 3.68 3.55 3hlvA1 PRO 324 HD3 -0.45 0.13 0.06 -0.04 3.65 3.36 3hlvA1 PRO 325 HA -0.00 0.09 0.52 -0.51 4.44 4.54 3hlvA1 PRO 325 HB2 -0.07 -0.01 -0.13 -0.04 2.28 2.03 3hlvA1 PRO 325 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3hlvA1 PRO 325 HG2 -0.41 -0.04 0.02 -0.04 2.03 1.55 3hlvA1 PRO 325 HG3 -0.05 0.01 0.03 -0.04 2.03 1.98 3hlvA1 PRO 325 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 3hlvA1 PRO 325 HD3 0.09 0.20 0.15 -0.04 3.65 4.05 3hlvA1 ILE 326 H -0.02 0.12 0.07 -0.55 8.25 7.87 3hlvA1 ILE 326 HA -0.07 0.15 0.81 -0.75 4.18 4.31 3hlvA1 ILE 326 HB -0.05 -0.06 0.15 -0.04 1.89 1.89 3hlvA1 ILE 326 HG12 -0.03 0.05 -0.06 -0.04 1.49 1.40 3hlvA1 ILE 326 HG13 -0.01 0.03 -0.12 -0.04 1.21 1.08 3hlvA1 ILE 326 HG23 -0.14 0.01 -0.07 -0.04 0.93 0.68 3hlvA1 ILE 326 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 3hlvA1 LEU 327 H -0.09 0.20 0.12 -0.55 8.37 8.04 3hlvA1 LEU 327 HA -0.02 0.01 0.20 -0.75 4.35 3.79 3hlvA1 LEU 327 HB2 -0.05 0.03 0.09 -0.04 1.64 1.67 3hlvA1 LEU 327 HB3 0.01 0.04 0.03 -0.04 1.64 1.67 3hlvA1 LEU 327 HG -0.02 -0.06 -0.04 -0.04 1.64 1.48 3hlvA1 LEU 327 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 3hlvA1 LEU 327 HD23 -0.41 0.02 -0.05 -0.04 0.89 0.42 3hlvA1 TYR 328 H 0.14 0.13 0.18 -0.55 8.29 8.19 3hlvA1 TYR 328 HA 0.01 0.11 0.87 -0.75 4.56 4.80 3hlvA1 TYR 328 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 3hlvA1 TYR 328 HB3 0.03 0.14 -0.07 -0.04 2.98 3.04 3hlvA1 TYR 328 HD2 0.02 0.01 0.04 -0.04 7.15 7.18 3hlvA1 TYR 328 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 3hlvA1 SER 329 H 0.21 0.03 0.12 -0.55 8.46 8.27 3hlvA1 SER 329 HA 0.11 0.13 0.77 -0.75 4.49 4.75 3hlvA1 SER 329 HB2 0.07 -0.02 -0.01 -0.04 3.95 3.95 3hlvA1 SER 329 HB3 0.18 0.12 -0.04 -0.04 3.93 4.14 3hlvA1 GLU 330 H 0.12 0.12 0.12 -0.55 8.60 8.41 3hlvA1 GLU 330 HA 0.09 0.23 0.77 -0.75 4.29 4.62 3hlvA1 GLU 330 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 3hlvA1 GLU 330 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 3hlvA1 GLU 330 HG2 0.05 0.02 -0.02 -0.04 2.34 2.34 3hlvA1 GLU 330 HG3 0.07 -0.04 0.02 -0.04 2.34 2.34 3hlvA1 TYR 331 H 0.23 -0.10 -0.07 -0.55 8.29 7.81 3hlvA1 TYR 331 HA 0.05 0.01 0.47 -0.75 4.56 4.33 3hlvA1 TYR 331 HB2 0.09 -0.03 0.10 -0.04 3.06 3.17 3hlvA1 TYR 331 HB3 0.08 -0.01 -0.00 -0.04 2.98 3.01 3hlvA1 TYR 331 HD2 0.15 -0.00 -0.12 -0.04 7.15 7.14 3hlvA1 TYR 331 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 3hlvA1 ASP 332 H -0.52 0.13 0.06 -0.55 8.40 7.53 3hlvA1 ASP 332 HA -0.29 0.29 0.68 -0.75 4.63 4.56 3hlvA1 ASP 332 HB2 -0.18 0.02 0.01 -0.04 2.71 2.52 3hlvA1 ASP 332 HB3 -0.27 -0.01 0.10 -0.04 2.70 2.47 3hlvA1 PRO 336 HA -0.05 -0.10 0.27 -0.51 4.44 4.04 3hlvA1 PRO 336 HB2 0.02 -0.03 -0.16 -0.04 2.28 2.06 3hlvA1 PRO 336 HB3 0.00 0.00 0.02 -0.04 2.02 2.00 3hlvA1 PRO 336 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 3hlvA1 PRO 336 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 3hlvA1 PRO 336 HD2 -0.03 -0.03 0.11 -0.04 3.68 3.69 3hlvA1 PRO 336 HD3 -0.05 0.01 0.10 -0.04 3.65 3.68 3hlvA1 PHE 337 H 0.09 0.13 0.11 -0.55 8.34 8.11 3hlvA1 PHE 337 HA 0.04 0.07 0.63 -0.75 4.62 4.61 3hlvA1 PHE 337 HB2 0.02 -0.02 0.21 -0.04 3.15 3.33 3hlvA1 PHE 337 HB3 0.01 0.02 0.07 -0.04 3.06 3.12 3hlvA1 PHE 337 HD2 0.06 -0.00 0.07 -0.04 7.28 7.36 3hlvA1 PHE 337 HE2 0.17 -0.01 0.00 -0.04 7.38 7.50 3hlvA1 PHE 337 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 3hlvA1 SER 338 H 0.16 0.18 0.22 -0.55 8.46 8.47 3hlvA1 SER 338 HA 0.06 0.30 0.98 -0.75 4.49 5.08 3hlvA1 SER 338 HB2 0.05 0.18 0.14 -0.04 3.95 4.28 3hlvA1 SER 338 HB3 0.05 -0.35 0.16 -0.04 3.93 3.75 3hlvA1 GLU 339 H 0.02 0.23 0.23 -0.55 8.60 8.53 3hlvA1 GLU 339 HA -0.03 0.14 0.62 -0.75 4.29 4.27 3hlvA1 GLU 339 HB2 -0.00 -0.10 0.18 -0.04 2.09 2.13 3hlvA1 GLU 339 HB3 -0.01 0.54 0.36 -0.04 1.99 2.83 3hlvA1 GLU 339 HG2 0.01 -0.00 0.20 -0.04 2.34 2.50 3hlvA1 GLU 339 HG3 0.01 -0.11 0.08 -0.04 2.34 2.28 3hlvA1 ALA 340 H 0.02 0.10 0.07 -0.55 8.40 8.04 3hlvA1 ALA 340 HA 0.01 0.13 0.56 -0.75 4.34 4.29 3hlvA1 ALA 340 HB3 0.01 0.12 0.14 -0.04 1.41 1.64 3hlvA1 SER 341 H 0.04 -0.10 -0.35 -0.55 8.46 7.50 3hlvA1 SER 341 HA 0.05 0.16 0.50 -0.75 4.49 4.45 3hlvA1 SER 341 HB2 0.07 0.09 0.17 -0.04 3.95 4.24 3hlvA1 SER 341 HB3 0.11 -0.03 0.31 -0.04 3.93 4.28 3hlvA1 MET 342 H 0.02 0.54 -0.14 -0.55 8.47 8.34 3hlvA1 MET 342 HA 0.03 0.08 0.35 -0.75 4.52 4.23 3hlvA1 MET 342 HB2 -0.25 -0.02 0.07 -0.04 2.15 1.91 3hlvA1 MET 342 HB3 -0.15 0.14 0.13 -0.04 2.03 2.10 3hlvA1 MET 342 HG2 -0.12 0.07 0.03 -0.04 2.63 2.57 3hlvA1 MET 342 HG3 -0.12 0.01 -0.39 -0.04 2.56 2.02 3hlvA1 MET 342 HE3 -0.59 0.02 0.00 -0.04 2.10 1.49 3hlvA1 MET 343 H -0.02 0.43 -0.25 -0.55 8.47 8.09 3hlvA1 MET 343 HA -0.06 0.00 0.49 -0.75 4.52 4.19 3hlvA1 MET 343 HB2 -0.01 0.39 0.16 -0.04 2.15 2.65 3hlvA1 MET 343 HB3 -0.00 0.01 -0.09 -0.04 2.03 1.91 3hlvA1 MET 343 HG2 -0.07 -0.06 -0.00 -0.04 2.63 2.46 3hlvA1 MET 343 HG3 -0.02 0.01 -0.01 -0.04 2.56 2.50 3hlvA1 MET 343 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 3hlvA1 GLY 344 H 0.01 0.30 -0.65 -0.55 8.43 7.54 3hlvA1 GLY 344 HA2 0.01 0.05 0.54 -0.51 4.01 4.11 3hlvA1 GLY 344 HA3 0.02 0.17 0.28 -0.51 4.01 3.97 3hlvA1 LEU 345 H 0.01 0.24 -0.40 -0.55 8.37 7.67 3hlvA1 LEU 345 HA 0.04 -0.01 0.25 -0.75 4.35 3.87 3hlvA1 LEU 345 HB2 -0.01 0.28 0.35 -0.04 1.64 2.22 3hlvA1 LEU 345 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 3hlvA1 LEU 345 HG 0.13 0.17 0.07 -0.04 1.64 1.97 3hlvA1 LEU 345 HD13 0.31 -0.02 0.02 -0.04 0.93 1.20 3hlvA1 LEU 345 HD23 0.16 -0.03 0.03 -0.04 0.89 1.01 3hlvA1 LEU 346 H -0.08 0.57 0.07 -0.55 8.37 8.38 3hlvA1 LEU 346 HA -0.12 0.04 0.37 -0.75 4.35 3.89 3hlvA1 LEU 346 HB2 -0.14 0.03 0.11 -0.04 1.64 1.60 3hlvA1 LEU 346 HB3 -0.14 0.01 -0.02 -0.04 1.64 1.46 3hlvA1 LEU 346 HG -0.69 0.02 0.02 -0.04 1.64 0.95 3hlvA1 LEU 346 HD13 -0.44 0.03 -0.02 -0.04 0.93 0.45 3hlvA1 LEU 346 HD23 -0.34 -0.00 -0.07 -0.04 0.89 0.44 3hlvA1 THR 347 H -0.02 0.44 -0.44 -0.55 8.28 7.72 3hlvA1 THR 347 HA 0.03 0.09 0.67 -0.75 4.39 4.42 3hlvA1 THR 347 HB 0.02 -0.13 0.03 -0.04 4.32 4.20 3hlvA1 THR 347 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 3hlvA1 ASN 348 H 0.01 0.59 -0.02 -0.55 8.53 8.58 3hlvA1 ASN 348 HA 0.02 0.01 0.70 -0.75 4.76 4.73 3hlvA1 ASN 348 HB2 0.02 -0.04 0.12 -0.04 2.88 2.95 3hlvA1 ASN 348 HB3 0.03 0.24 0.16 -0.04 2.79 3.17 3hlvA1 ASN 348 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 3hlvA1 ASN 348 HD22 0.03 -0.02 0.01 -0.04 7.74 7.73 3hlvA1 LEU 349 H 0.02 0.40 -0.20 -0.55 8.37 8.05 3hlvA1 LEU 349 HA 0.05 0.08 0.54 -0.75 4.35 4.26 3hlvA1 LEU 349 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 3hlvA1 LEU 349 HB3 0.02 0.10 0.07 -0.04 1.64 1.79 3hlvA1 LEU 349 HG 0.04 -0.08 -0.18 -0.04 1.64 1.38 3hlvA1 LEU 349 HD13 0.07 0.04 -0.20 -0.04 0.93 0.80 3hlvA1 LEU 349 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3hlvA1 ALA 350 H 0.04 0.48 -0.12 -0.55 8.40 8.25 3hlvA1 ALA 350 HA 0.09 0.06 0.36 -0.75 4.34 4.10 3hlvA1 ALA 350 HB3 0.14 0.03 0.11 -0.04 1.41 1.64 3hlvA1 ASP 351 H 0.03 0.40 -0.41 -0.55 8.40 7.87 3hlvA1 ASP 351 HA -0.03 0.00 0.42 -0.75 4.63 4.27 3hlvA1 ASP 351 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 3hlvA1 ASP 351 HB3 0.01 0.11 0.10 -0.04 2.70 2.88 3hlvA1 ARG 352 H 0.05 0.44 -0.26 -0.55 8.46 8.14 3hlvA1 ARG 352 HA 0.08 0.01 0.60 -0.75 4.34 4.28 3hlvA1 ARG 352 HB2 0.07 0.18 0.27 -0.04 1.90 2.38 3hlvA1 ARG 352 HB3 0.11 -0.03 0.01 -0.04 1.80 1.85 3hlvA1 ARG 352 HG2 0.09 -0.05 0.07 -0.04 1.67 1.73 3hlvA1 ARG 352 HG3 0.06 0.02 0.10 -0.04 1.67 1.80 3hlvA1 ARG 352 HD2 0.08 -0.02 0.05 -0.04 3.22 3.28 3hlvA1 ARG 352 HD3 0.07 -0.05 0.02 -0.04 3.22 3.22 3hlvA1 GLU 353 H 0.07 0.65 0.01 -0.55 8.60 8.79 3hlvA1 GLU 353 HA 0.08 -0.00 0.39 -0.75 4.29 4.00 3hlvA1 GLU 353 HB2 0.08 0.23 0.16 -0.04 2.09 2.53 3hlvA1 GLU 353 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 3hlvA1 GLU 353 HG2 0.04 0.16 0.06 -0.04 2.34 2.56 3hlvA1 GLU 353 HG3 0.06 -0.07 -0.11 -0.04 2.34 2.18 3hlvA1 LEU 354 H 0.06 0.28 -0.68 -0.55 8.37 7.48 3hlvA1 LEU 354 HA 0.08 0.05 0.25 -0.75 4.35 3.98 3hlvA1 LEU 354 HB2 -0.03 0.11 0.11 -0.04 1.64 1.79 3hlvA1 LEU 354 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 3hlvA1 LEU 354 HG 0.02 0.44 0.04 -0.04 1.64 2.09 3hlvA1 LEU 354 HD13 -0.38 -0.04 -0.11 -0.04 0.93 0.36 3hlvA1 LEU 354 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 3hlvA1 VAL 355 H 0.05 0.47 -0.03 -0.55 8.24 8.18 3hlvA1 VAL 355 HA 0.00 0.04 0.51 -0.75 4.13 3.93 3hlvA1 VAL 355 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 3hlvA1 VAL 355 HG13 -0.07 0.12 0.09 -0.04 0.97 1.07 3hlvA1 VAL 355 HG23 -0.08 -0.01 0.02 -0.04 0.95 0.83 3hlvA1 HIS 356 H 0.16 0.32 -0.22 -0.55 8.41 8.13 3hlvA1 HIS 356 HA 0.06 0.07 0.66 -0.75 4.63 4.67 3hlvA1 HIS 356 HB2 0.02 0.14 0.14 -0.04 3.26 3.53 3hlvA1 HIS 356 HB3 0.04 0.04 0.06 -0.04 3.20 3.29 3hlvA1 HIS 356 HD2 0.05 0.04 0.05 -0.04 6.97 7.06 3hlvA1 HIS 356 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.65 3hlvA1 MET 357 H 0.14 0.43 -0.09 -0.55 8.47 8.39 3hlvA1 MET 357 HA 0.16 0.07 0.35 -0.75 4.52 4.34 3hlvA1 MET 357 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 3hlvA1 MET 357 HB3 0.13 0.16 0.14 -0.04 2.03 2.42 3hlvA1 MET 357 HG2 0.36 -0.05 -0.16 -0.04 2.63 2.74 3hlvA1 MET 357 HG3 -0.04 0.00 -0.00 -0.04 2.56 2.48 3hlvA1 MET 357 HE3 0.14 0.01 -0.05 -0.04 2.10 2.16 3hlvA1 ILE 358 H 0.11 0.27 -0.42 -0.55 8.25 7.66 3hlvA1 ILE 358 HA 0.10 0.06 0.42 -0.75 4.18 4.01 3hlvA1 ILE 358 HB 0.05 0.11 0.10 -0.04 1.89 2.11 3hlvA1 ILE 358 HG12 0.07 -0.04 0.00 -0.04 1.49 1.48 3hlvA1 ILE 358 HG13 0.08 0.15 0.06 -0.04 1.21 1.46 3hlvA1 ILE 358 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 3hlvA1 ILE 358 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.77 3hlvA1 ASN 359 H 0.09 0.34 -0.16 -0.55 8.53 8.25 3hlvA1 ASN 359 HA 0.05 0.02 0.61 -0.75 4.76 4.68 3hlvA1 ASN 359 HB2 0.10 0.19 0.14 -0.04 2.88 3.27 3hlvA1 ASN 359 HB3 0.07 -0.01 0.02 -0.04 2.79 2.83 3hlvA1 ASN 359 HD21 0.00 -0.04 0.02 -0.04 7.03 6.98 3hlvA1 ASN 359 HD22 0.03 -0.01 0.05 -0.04 7.74 7.76 3hlvA1 TRP 360 H 0.31 0.36 -0.28 -0.55 7.97 7.82 3hlvA1 TRP 360 HA -0.02 0.11 0.40 -0.75 4.62 4.36 3hlvA1 TRP 360 HB2 0.01 0.19 0.01 -0.04 3.23 3.40 3hlvA1 TRP 360 HB3 -0.00 -0.00 0.09 -0.04 3.23 3.27 3hlvA1 TRP 360 HD1 -0.02 0.10 -0.51 -0.04 7.22 6.76 3hlvA1 TRP 360 HE1 -0.08 -0.02 -0.11 -0.04 10.20 9.95 3hlvA1 TRP 360 HE3 -0.08 0.36 -0.03 -0.04 7.59 7.79 3hlvA1 TRP 360 HZ2 -0.14 -0.05 -0.24 -0.04 7.44 6.96 3hlvA1 TRP 360 HZ3 -0.10 -0.05 -0.05 -0.04 7.13 6.89 3hlvA1 TRP 360 HH2 -0.11 0.08 -0.01 -0.04 7.19 7.11 3hlvA1 ALA 361 H 0.09 0.36 -0.27 -0.55 8.40 8.04 3hlvA1 ALA 361 HA -1.22 0.07 0.61 -0.75 4.34 3.04 3hlvA1 ALA 361 HB3 -0.56 0.04 0.08 -0.04 1.41 0.93 3hlvA1 LYS 362 H -0.10 0.50 -0.14 -0.55 8.42 8.12 3hlvA1 LYS 362 HA 0.22 -0.05 0.23 -0.75 4.32 3.96 3hlvA1 LYS 362 HB2 0.01 0.17 0.08 -0.04 1.87 2.09 3hlvA1 LYS 362 HB3 0.06 -0.11 0.06 -0.04 1.79 1.76 3hlvA1 LYS 362 HG2 0.11 -0.09 0.06 -0.04 1.46 1.50 3hlvA1 LYS 362 HG3 0.04 0.54 0.29 -0.04 1.46 2.29 3hlvA1 LYS 362 HD2 0.03 0.01 0.04 -0.04 1.69 1.74 3hlvA1 LYS 362 HD3 0.04 -0.07 0.01 -0.04 1.68 1.63 3hlvA1 LYS 362 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 3hlvA1 LYS 362 HE3 0.04 0.01 -0.18 -0.04 2.99 2.82 3hlvA1 ARG 363 H -0.19 0.19 -0.91 -0.55 8.46 6.99 3hlvA1 ARG 363 HA -0.06 -0.00 0.41 -0.75 4.34 3.93 3hlvA1 ARG 363 HB2 -0.09 0.10 0.03 -0.04 1.90 1.90 3hlvA1 ARG 363 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.77 3hlvA1 ARG 363 HG2 0.00 -0.12 -0.07 -0.04 1.67 1.44 3hlvA1 ARG 363 HG3 -0.01 0.21 0.02 -0.04 1.67 1.84 3hlvA1 ARG 363 HD2 0.06 -0.06 -0.11 -0.04 3.22 3.06 3hlvA1 ARG 363 HD3 0.07 0.07 -0.06 -0.04 3.22 3.27 3hlvA1 VAL 364 H -0.41 0.58 -0.32 -0.55 8.24 7.54 3hlvA1 VAL 364 HA -0.27 0.11 0.76 -0.75 4.13 3.98 3hlvA1 VAL 364 HB -0.65 0.15 0.20 -0.04 2.12 1.78 3hlvA1 VAL 364 HG13 -0.17 -0.06 -0.18 -0.04 0.97 0.52 3hlvA1 VAL 364 HG23 -0.85 0.03 0.03 -0.04 0.95 0.12 3hlvA1 PRO 365 HA -0.01 -0.05 0.31 -0.51 4.44 4.18 3hlvA1 PRO 365 HB2 -0.02 0.01 0.08 -0.04 2.28 2.30 3hlvA1 PRO 365 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.03 3hlvA1 PRO 365 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.04 3hlvA1 PRO 365 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 3hlvA1 PRO 365 HD2 -0.09 0.05 0.15 -0.04 3.68 3.75 3hlvA1 PRO 365 HD3 -0.09 0.44 0.22 -0.04 3.65 4.17 3hlvA1 GLY 366 H 0.03 0.09 0.17 -0.55 8.43 8.18 3hlvA1 GLY 366 HA2 0.10 -0.11 0.34 -0.51 4.01 3.83 3hlvA1 GLY 366 HA3 0.03 0.20 0.63 -0.51 4.01 4.36 3hlvA1 PHE 367 H 0.12 0.57 -0.06 -0.55 8.34 8.42 3hlvA1 PHE 367 HA -0.02 0.06 0.39 -0.75 4.62 4.30 3hlvA1 PHE 367 HB2 -0.15 0.02 0.01 -0.04 3.15 3.00 3hlvA1 PHE 367 HB3 -0.13 0.22 0.07 -0.04 3.06 3.18 3hlvA1 PHE 367 HD2 -0.07 0.00 -0.24 -0.04 7.28 6.93 3hlvA1 PHE 367 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 3hlvA1 PHE 367 HZ 0.03 0.06 -0.02 -0.04 7.32 7.34 3hlvA1 VAL 368 H 0.07 0.11 0.01 -0.55 8.24 7.87 3hlvA1 VAL 368 HA -0.10 0.21 0.65 -0.75 4.13 4.15 3hlvA1 VAL 368 HB 0.08 0.12 0.10 -0.04 2.12 2.38 3hlvA1 VAL 368 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 3hlvA1 VAL 368 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.97 3hlvA1 ASP 369 H -0.01 0.02 -0.49 -0.55 8.40 7.38 3hlvA1 ASP 369 HA -0.07 0.09 0.60 -0.75 4.63 4.49 3hlvA1 ASP 369 HB2 0.08 0.20 0.05 -0.04 2.71 3.00 3hlvA1 ASP 369 HB3 -0.22 0.01 0.05 -0.04 2.70 2.49 3hlvA1 LEU 370 H -0.14 0.24 -0.43 -0.55 8.37 7.49 3hlvA1 LEU 370 HA -0.10 -0.04 0.41 -0.75 4.35 3.86 3hlvA1 LEU 370 HB2 -0.40 0.39 0.12 -0.04 1.64 1.71 3hlvA1 LEU 370 HB3 -0.22 -0.03 -0.11 -0.04 1.64 1.24 3hlvA1 LEU 370 HG -0.13 0.03 -0.05 -0.04 1.64 1.46 3hlvA1 LEU 370 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 3hlvA1 LEU 370 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.85 3hlvA1 THR 371 H -0.11 0.04 0.16 -0.55 8.28 7.82 3hlvA1 THR 371 HA -0.08 0.19 0.42 -0.75 4.39 4.16 3hlvA1 THR 371 HB -0.03 -0.11 0.16 -0.04 4.32 4.29 3hlvA1 THR 371 HG23 -0.07 0.04 0.09 -0.04 1.22 1.24 3hlvA1 LEU 372 H -0.08 0.16 0.21 -0.55 8.37 8.11 3hlvA1 LEU 372 HA -0.08 0.20 0.32 -0.75 4.35 4.04 3hlvA1 LEU 372 HB2 -0.11 0.03 0.19 -0.04 1.64 1.71 3hlvA1 LEU 372 HB3 -0.24 -0.01 0.06 -0.04 1.64 1.41 3hlvA1 LEU 372 HG -0.10 0.01 0.03 -0.04 1.64 1.54 3hlvA1 LEU 372 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 3hlvA1 LEU 372 HD23 -0.04 0.03 0.03 -0.04 0.89 0.86 3hlvA1 HIS 373 H -0.02 0.05 -0.09 -0.55 8.41 7.81 3hlvA1 HIS 373 HA 0.03 0.14 0.55 -0.75 4.63 4.60 3hlvA1 HIS 373 HB2 -0.01 0.00 0.08 -0.04 3.26 3.29 3hlvA1 HIS 373 HB3 0.01 0.00 0.01 -0.04 3.20 3.18 3hlvA1 HIS 373 HD2 0.02 0.03 0.04 -0.04 6.97 7.02 3hlvA1 HIS 373 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 3hlvA1 ASP 374 H 0.04 0.05 -0.40 -0.55 8.40 7.54 3hlvA1 ASP 374 HA 0.29 0.11 0.55 -0.75 4.63 4.83 3hlvA1 ASP 374 HB2 -0.06 0.09 0.05 -0.04 2.71 2.74 3hlvA1 ASP 374 HB3 0.05 0.07 0.01 -0.04 2.70 2.79 3hlvA1 GLN 375 H -0.02 0.38 -0.25 -0.55 8.47 8.03 3hlvA1 GLN 375 HA -0.05 0.11 0.48 -0.75 4.36 4.14 3hlvA1 GLN 375 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 3hlvA1 GLN 375 HB3 0.13 -0.02 -0.04 -0.04 2.02 2.05 3hlvA1 GLN 375 HG2 -1.15 0.07 -0.02 -0.04 2.40 1.26 3hlvA1 GLN 375 HG3 -0.30 0.15 -0.16 -0.04 2.39 2.04 3hlvA1 GLN 375 HE21 -0.09 -0.11 0.02 -0.04 6.97 6.75 3hlvA1 GLN 375 HE22 -0.41 0.35 0.20 -0.04 7.69 7.79 3hlvA1 VAL 376 H 0.10 0.34 -0.21 -0.55 8.24 7.93 3hlvA1 VAL 376 HA 0.13 0.03 0.34 -0.75 4.13 3.88 3hlvA1 VAL 376 HB 0.18 0.13 0.18 -0.04 2.12 2.57 3hlvA1 VAL 376 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.94 3hlvA1 VAL 376 HG23 0.05 0.14 0.11 -0.04 0.95 1.21 3hlvA1 HIS 377 H 0.27 0.33 -0.25 -0.55 8.41 8.22 3hlvA1 HIS 377 HA 0.07 0.04 0.30 -0.75 4.63 4.29 3hlvA1 HIS 377 HB2 0.12 0.07 0.13 -0.04 3.26 3.54 3hlvA1 HIS 377 HB3 0.13 0.03 0.06 -0.04 3.20 3.38 3hlvA1 HIS 377 HD2 -0.21 0.06 -0.12 -0.04 6.97 6.66 3hlvA1 HIS 377 HE1 -0.04 0.07 0.00 -0.04 7.75 7.74 3hlvA1 LEU 378 H 0.21 0.44 -0.11 -0.55 8.37 8.36 3hlvA1 LEU 378 HA -0.01 -0.05 0.53 -0.75 4.35 4.07 3hlvA1 LEU 378 HB2 0.26 0.12 0.15 -0.04 1.64 2.13 3hlvA1 LEU 378 HB3 0.24 0.06 0.01 -0.04 1.64 1.92 3hlvA1 LEU 378 HG 0.23 0.02 0.07 -0.04 1.64 1.91 3hlvA1 LEU 378 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.02 3hlvA1 LEU 378 HD23 0.05 0.09 0.11 -0.04 0.89 1.10 3hlvA1 LEU 379 H 0.16 0.36 -0.60 -0.55 8.37 7.74 3hlvA1 LEU 379 HA 0.18 0.09 0.54 -0.75 4.35 4.40 3hlvA1 LEU 379 HB2 0.19 0.25 0.15 -0.04 1.64 2.19 3hlvA1 LEU 379 HB3 0.15 -0.07 -0.06 -0.04 1.64 1.62 3hlvA1 LEU 379 HG 0.16 0.03 -0.07 -0.04 1.64 1.72 3hlvA1 LEU 379 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 3hlvA1 LEU 379 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3hlvA1 GLU 380 H 0.11 0.53 0.19 -0.55 8.60 8.88 3hlvA1 GLU 380 HA 0.33 0.03 0.74 -0.75 4.29 4.64 3hlvA1 GLU 380 HB2 0.13 0.06 0.13 -0.04 2.09 2.37 3hlvA1 GLU 380 HB3 0.07 -0.05 0.10 -0.04 1.99 2.07 3hlvA1 GLU 380 HG2 0.08 0.07 0.08 -0.04 2.34 2.53 3hlvA1 GLU 380 HG3 -0.02 0.08 -0.11 -0.04 2.34 2.25 3hlvA1 CYS 381 H -0.02 0.40 -0.31 -0.55 8.50 8.02 3hlvA1 CYS 381 HA -0.11 0.15 0.79 -0.75 4.58 4.67 3hlvA1 CYS 381 HB2 -0.22 0.16 0.11 -0.04 2.97 2.97 3hlvA1 CYS 381 HB3 -0.15 -0.05 -0.16 -0.04 2.97 2.57 3hlvA1 ALA 382 H 0.12 0.22 -0.24 -0.55 8.40 7.96 3hlvA1 ALA 382 HA 0.00 0.12 0.65 -0.75 4.34 4.37 3hlvA1 ALA 382 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 3hlvA1 TRP 383 H 0.36 0.29 -0.25 -0.55 7.97 7.82 3hlvA1 TRP 383 HA 0.04 0.04 0.20 -0.75 4.62 4.15 3hlvA1 TRP 383 HB2 0.04 -0.08 0.03 -0.04 3.23 3.18 3hlvA1 TRP 383 HB3 0.06 0.41 0.21 -0.04 3.23 3.86 3hlvA1 TRP 383 HD1 0.11 0.11 0.05 -0.04 7.22 7.45 3hlvA1 TRP 383 HE1 0.13 0.25 -0.02 -0.04 10.20 10.52 3hlvA1 TRP 383 HE3 0.01 -0.02 -0.27 -0.04 7.59 7.27 3hlvA1 TRP 383 HZ2 -0.02 0.04 -0.14 -0.04 7.44 7.29 3hlvA1 TRP 383 HZ3 -0.00 -0.03 -0.09 -0.04 7.13 6.96 3hlvA1 TRP 383 HH2 -0.01 -0.03 -0.06 -0.04 7.19 7.05 3hlvA1 LEU 384 H -1.24 0.24 -0.10 -0.55 8.37 6.71 3hlvA1 LEU 384 HA -0.54 0.06 0.37 -0.75 4.35 3.49 3hlvA1 LEU 384 HB2 -2.20 0.03 0.02 -0.04 1.64 -0.55 3hlvA1 LEU 384 HB3 -0.91 0.07 0.00 -0.04 1.64 0.76 3hlvA1 LEU 384 HG -0.39 -0.01 -0.16 -0.04 1.64 1.04 3hlvA1 LEU 384 HD13 -0.26 -0.02 0.03 -0.04 0.93 0.64 3hlvA1 LEU 384 HD23 -0.40 0.03 -0.10 -0.04 0.89 0.38 3hlvA1 GLU 385 H -0.28 0.18 -0.33 -0.55 8.60 7.63 3hlvA1 GLU 385 HA -0.13 0.06 0.44 -0.75 4.29 3.90 3hlvA1 GLU 385 HB2 -0.09 0.14 0.06 -0.04 2.09 2.16 3hlvA1 GLU 385 HB3 -0.05 0.01 -0.10 -0.04 1.99 1.81 3hlvA1 GLU 385 HG2 -0.05 -0.08 -0.25 -0.04 2.34 1.92 3hlvA1 GLU 385 HG3 -0.11 -0.03 -0.05 -0.04 2.34 2.12 3hlvA1 ILE 386 H -0.04 0.57 -0.08 -0.55 8.25 8.14 3hlvA1 ILE 386 HA -0.07 -0.00 0.44 -0.75 4.18 3.80 3hlvA1 ILE 386 HB 0.03 0.15 0.11 -0.04 1.89 2.14 3hlvA1 ILE 386 HG12 0.05 0.04 0.03 -0.04 1.49 1.58 3hlvA1 ILE 386 HG13 0.03 -0.05 0.01 -0.04 1.21 1.16 3hlvA1 ILE 386 HG23 -0.28 -0.01 -0.17 -0.04 0.93 0.43 3hlvA1 ILE 386 HD13 0.23 -0.00 -0.13 -0.04 0.88 0.95 3hlvA1 LEU 387 H -0.03 0.51 -0.16 -0.55 8.37 8.14 3hlvA1 LEU 387 HA -0.01 0.06 0.48 -0.75 4.35 4.12 3hlvA1 LEU 387 HB2 0.03 0.11 0.15 -0.04 1.64 1.90 3hlvA1 LEU 387 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 3hlvA1 LEU 387 HG 0.08 -0.03 0.05 -0.04 1.64 1.70 3hlvA1 LEU 387 HD13 0.11 0.02 -0.05 -0.04 0.93 0.96 3hlvA1 LEU 387 HD23 0.31 -0.01 -0.03 -0.04 0.89 1.13 3hlvA1 MET 388 H -0.07 0.35 -0.62 -0.55 8.47 7.59 3hlvA1 MET 388 HA -0.07 0.06 0.49 -0.75 4.52 4.25 3hlvA1 MET 388 HB2 -0.08 0.20 0.19 -0.04 2.15 2.41 3hlvA1 MET 388 HB3 -0.09 -0.09 -0.05 -0.04 2.03 1.76 3hlvA1 MET 388 HG2 -0.09 -0.09 -0.07 -0.04 2.63 2.34 3hlvA1 MET 388 HG3 -0.13 0.29 0.01 -0.04 2.56 2.69 3hlvA1 MET 388 HE3 -0.13 -0.02 -0.13 -0.04 2.10 1.78 3hlvA1 ILE 389 H -0.02 0.54 0.08 -0.55 8.25 8.31 3hlvA1 ILE 389 HA 0.05 0.03 0.46 -0.75 4.18 3.97 3hlvA1 ILE 389 HB 0.04 0.03 0.07 -0.04 1.89 1.98 3hlvA1 ILE 389 HG12 0.40 0.00 -0.09 -0.04 1.49 1.76 3hlvA1 ILE 389 HG13 0.35 -0.03 0.02 -0.04 1.21 1.52 3hlvA1 ILE 389 HG23 -0.05 0.03 0.02 -0.04 0.93 0.89 3hlvA1 ILE 389 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.75 3hlvA1 GLY 390 H 0.06 0.48 -0.24 -0.55 8.43 8.18 3hlvA1 GLY 390 HA2 0.45 0.04 0.44 -0.51 4.01 4.44 3hlvA1 GLY 390 HA3 0.11 0.14 0.25 -0.51 4.01 3.99 3hlvA1 LEU 391 H -0.01 0.40 -0.24 -0.55 8.37 7.96 3hlvA1 LEU 391 HA -0.12 0.10 0.37 -0.75 4.35 3.95 3hlvA1 LEU 391 HB2 -0.13 0.04 0.11 -0.04 1.64 1.62 3hlvA1 LEU 391 HB3 -0.13 0.08 0.18 -0.04 1.64 1.74 3hlvA1 LEU 391 HG -0.37 -0.00 -0.38 -0.04 1.64 0.85 3hlvA1 LEU 391 HD13 -0.71 -0.02 -0.24 -0.04 0.93 -0.08 3hlvA1 LEU 391 HD23 -0.36 -0.03 -0.08 -0.04 0.89 0.39 3hlvA1 VAL 392 H -0.03 0.38 -0.53 -0.55 8.24 7.52 3hlvA1 VAL 392 HA -0.20 0.01 0.38 -0.75 4.13 3.57 3hlvA1 VAL 392 HB -0.15 0.08 0.13 -0.04 2.12 2.14 3hlvA1 VAL 392 HG13 -0.69 -0.03 -0.22 -0.04 0.97 -0.02 3hlvA1 VAL 392 HG23 -0.21 0.06 0.01 -0.04 0.95 0.77 3hlvA1 TRP 393 H 0.26 0.50 -0.14 -0.55 7.97 8.04 3hlvA1 TRP 393 HA 0.01 0.01 0.58 -0.75 4.62 4.47 3hlvA1 TRP 393 HB2 -0.37 -0.04 0.12 -0.04 3.23 2.90 3hlvA1 TRP 393 HB3 -0.36 0.22 0.24 -0.04 3.23 3.29 3hlvA1 TRP 393 HD1 -0.47 0.06 -0.09 -0.04 7.22 6.68 3hlvA1 TRP 393 HE1 -0.29 -0.00 -0.06 -0.04 10.20 9.80 3hlvA1 TRP 393 HE3 -0.05 -0.00 -0.02 -0.04 7.59 7.48 3hlvA1 TRP 393 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.23 3hlvA1 TRP 393 HZ3 -0.06 0.17 -0.26 -0.04 7.13 6.93 3hlvA1 TRP 393 HH2 -0.07 -0.10 -0.11 -0.04 7.19 6.88 3hlvA1 ARG 394 H -0.02 0.60 -0.11 -0.55 8.46 8.38 3hlvA1 ARG 394 HA -0.35 -0.01 0.41 -0.75 4.34 3.64 3hlvA1 ARG 394 HB2 -0.17 0.17 0.18 -0.04 1.90 2.04 3hlvA1 ARG 394 HB3 -0.19 0.00 -0.02 -0.04 1.80 1.55 3hlvA1 ARG 394 HG2 -0.06 -0.09 0.00 -0.04 1.67 1.48 3hlvA1 ARG 394 HG3 -0.02 0.10 -0.09 -0.04 1.67 1.62 3hlvA1 ARG 394 HD2 -0.13 -0.05 -0.08 -0.04 3.22 2.92 3hlvA1 ARG 394 HD3 -0.07 -0.10 -0.05 -0.04 3.22 2.96 3hlvA1 SER 395 H -0.20 0.41 -0.31 -0.55 8.46 7.80 3hlvA1 SER 395 HA -0.14 0.05 0.44 -0.75 4.49 4.09 3hlvA1 SER 395 HB2 -0.20 0.01 0.08 -0.04 3.95 3.80 3hlvA1 SER 395 HB3 -0.19 0.34 0.35 -0.04 3.93 4.39 3hlvA1 MET 396 H -0.28 0.40 -0.77 -0.55 8.47 7.27 3hlvA1 MET 396 HA -0.10 0.05 0.31 -0.75 4.52 4.02 3hlvA1 MET 396 HB2 -0.51 0.14 0.14 -0.04 2.15 1.88 3hlvA1 MET 396 HB3 -0.22 -0.07 -0.05 -0.04 2.03 1.65 3hlvA1 MET 396 HG2 0.03 0.12 0.16 -0.04 2.63 2.90 3hlvA1 MET 396 HG3 -0.18 0.02 0.25 -0.04 2.56 2.60 3hlvA1 MET 396 HE3 -0.12 0.00 -0.08 -0.04 2.10 1.86 3hlvA1 GLU 397 H -0.23 0.21 -0.12 -0.55 8.60 7.91 3hlvA1 GLU 397 HA -0.15 0.14 0.67 -0.75 4.29 4.19 3hlvA1 GLU 397 HB2 -0.24 -0.02 0.21 -0.04 2.09 1.99 3hlvA1 GLU 397 HB3 -0.18 -0.01 0.09 -0.04 1.99 1.85 3hlvA1 GLU 397 HG2 -0.31 -0.00 0.06 -0.04 2.34 2.05 3hlvA1 GLU 397 HG3 -0.20 0.04 0.01 -0.04 2.34 2.16 3hlvA1 HIS 398 H -0.06 0.47 -0.99 -0.55 8.41 7.29 3hlvA1 HIS 398 HA -0.08 0.11 0.69 -0.75 4.63 4.60 3hlvA1 HIS 398 HB2 -0.14 -0.02 -0.03 -0.04 3.26 3.03 3hlvA1 HIS 398 HB3 -0.10 -0.06 0.05 -0.04 3.20 3.04 3hlvA1 HIS 398 HD2 -0.05 -0.04 -0.02 -0.04 6.97 6.81 3hlvA1 HIS 398 HE1 -0.09 -0.03 -0.05 -0.04 7.75 7.54 3hlvA1 PRO 399 HA -0.03 0.10 0.46 -0.51 4.44 4.45 3hlvA1 PRO 399 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.19 3hlvA1 PRO 399 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 3hlvA1 PRO 399 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.98 3hlvA1 PRO 399 HG3 -0.05 0.11 0.05 -0.04 2.03 2.10 3hlvA1 PRO 399 HD2 -0.08 0.06 0.06 -0.04 3.68 3.69 3hlvA1 PRO 399 HD3 -0.10 0.14 -0.26 -0.04 3.65 3.39 3hlvA1 GLY 400 H -0.02 0.15 0.16 -0.55 8.43 8.17 3hlvA1 GLY 400 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 3hlvA1 GLY 400 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 3hlvA1 LYS 401 H -0.01 0.54 -0.62 -0.55 8.42 7.78 3hlvA1 LYS 401 HA 0.01 0.12 0.95 -0.75 4.32 4.65 3hlvA1 LYS 401 HB2 0.02 0.13 -0.15 -0.04 1.87 1.83 3hlvA1 LYS 401 HB3 -0.08 -0.06 -0.35 -0.04 1.79 1.27 3hlvA1 LYS 401 HG2 0.01 -0.00 -0.21 -0.04 1.46 1.21 3hlvA1 LYS 401 HG3 0.03 -0.09 -0.25 -0.04 1.46 1.10 3hlvA1 LYS 401 HD2 0.03 -0.12 -0.20 -0.04 1.69 1.36 3hlvA1 LYS 401 HD3 0.04 0.35 -0.14 -0.04 1.68 1.88 3hlvA1 LYS 401 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 3hlvA1 LYS 401 HE3 0.10 0.05 -0.08 -0.04 2.99 3.02 3hlvA1 LEU 402 H -0.07 0.61 0.15 -0.55 8.37 8.51 3hlvA1 LEU 402 HA -0.35 0.23 0.86 -0.75 4.35 4.32 3hlvA1 LEU 402 HB2 -0.39 -0.06 0.16 -0.04 1.64 1.31 3hlvA1 LEU 402 HB3 -1.14 0.01 -0.05 -0.04 1.64 0.43 3hlvA1 LEU 402 HG -0.28 -0.03 -0.28 -0.04 1.64 1.01 3hlvA1 LEU 402 HD13 -1.03 0.00 -0.05 -0.04 0.93 -0.19 3hlvA1 LEU 402 HD23 -0.38 0.03 -0.19 -0.04 0.89 0.30 3hlvA1 LEU 403 H -0.34 0.28 -0.01 -0.55 8.37 7.76 3hlvA1 LEU 403 HA -0.21 0.05 0.53 -0.75 4.35 3.96 3hlvA1 LEU 403 HB2 -0.36 0.01 -0.10 -0.04 1.64 1.15 3hlvA1 LEU 403 HB3 -0.26 0.03 -0.09 -0.04 1.64 1.28 3hlvA1 LEU 403 HG -0.19 -0.02 -0.54 -0.04 1.64 0.84 3hlvA1 LEU 403 HD13 -0.25 -0.03 -0.13 -0.04 0.93 0.48 3hlvA1 LEU 403 HD23 -0.20 -0.00 -0.13 -0.04 0.89 0.52 3hlvA1 PHE 404 H 0.00 0.41 0.23 -0.55 8.34 8.43 3hlvA1 PHE 404 HA -0.11 0.07 0.46 -0.75 4.62 4.27 3hlvA1 PHE 404 HB2 -0.10 -0.01 0.20 -0.04 3.15 3.20 3hlvA1 PHE 404 HB3 -0.08 -0.04 -0.00 -0.04 3.06 2.90 3hlvA1 PHE 404 HD2 -0.11 0.14 0.13 -0.04 7.28 7.40 3hlvA1 PHE 404 HE2 -0.18 -0.04 0.01 -0.04 7.38 7.13 3hlvA1 PHE 404 HZ -0.70 -0.05 -0.05 -0.04 7.32 6.49 3hlvA1 ALA 405 H 0.05 0.15 0.05 -0.55 8.40 8.10 3hlvA1 ALA 405 HA -0.13 0.44 0.63 -0.75 4.34 4.53 3hlvA1 ALA 405 HB3 -0.05 -0.03 -0.03 -0.04 1.41 1.26 3hlvA1 PRO 406 HA -0.19 0.12 0.39 -0.51 4.44 4.26 3hlvA1 PRO 406 HB2 -0.62 -0.03 0.04 -0.04 2.28 1.63 3hlvA1 PRO 406 HB3 -0.20 0.05 0.07 -0.04 2.02 1.89 3hlvA1 PRO 406 HG2 -0.97 0.08 0.04 -0.04 2.03 1.14 3hlvA1 PRO 406 HG3 -0.34 0.07 0.02 -0.04 2.03 1.74 3hlvA1 PRO 406 HD2 -0.89 -0.01 0.24 -0.04 3.68 2.98 3hlvA1 PRO 406 HD3 -0.35 0.33 0.11 -0.04 3.65 3.69 3hlvA1 ASN 407 H -0.03 0.06 -0.25 -0.55 8.53 7.77 3hlvA1 ASN 407 HA 0.04 0.26 0.87 -0.75 4.76 5.17 3hlvA1 ASN 407 HB2 0.19 0.00 0.13 -0.04 2.88 3.16 3hlvA1 ASN 407 HB3 0.24 0.04 -0.02 -0.04 2.79 3.01 3hlvA1 ASN 407 HD21 0.21 0.18 0.03 -0.04 7.03 7.42 3hlvA1 ASN 407 HD22 0.18 -0.01 0.01 -0.04 7.74 7.87 3hlvA1 LEU 408 H -0.06 0.58 -0.52 -0.55 8.37 7.82 3hlvA1 LEU 408 HA -0.22 0.11 0.39 -0.75 4.35 3.88 3hlvA1 LEU 408 HB2 -0.10 0.07 -0.08 -0.04 1.64 1.49 3hlvA1 LEU 408 HB3 -0.00 -0.17 0.12 -0.04 1.64 1.54 3hlvA1 LEU 408 HG -0.03 -0.02 0.09 -0.04 1.64 1.64 3hlvA1 LEU 408 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.59 3hlvA1 LEU 408 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 3hlvA1 LEU 409 H -0.06 0.18 -0.07 -0.55 8.37 7.88 3hlvA1 LEU 409 HA -0.03 0.32 0.84 -0.75 4.35 4.73 3hlvA1 LEU 409 HB2 -0.21 0.08 -0.12 -0.04 1.64 1.35 3hlvA1 LEU 409 HB3 -0.10 -0.01 0.06 -0.04 1.64 1.54 3hlvA1 LEU 409 HG -0.06 -0.04 -0.34 -0.04 1.64 1.16 3hlvA1 LEU 409 HD13 -0.34 0.02 -0.23 -0.04 0.93 0.34 3hlvA1 LEU 409 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 3hlvA1 LEU 410 H 0.18 0.52 0.27 -0.55 8.37 8.79 3hlvA1 LEU 410 HA 0.09 0.02 0.39 -0.75 4.35 4.10 3hlvA1 LEU 410 HB2 0.57 0.06 0.16 -0.04 1.64 2.38 3hlvA1 LEU 410 HB3 0.49 0.03 -0.08 -0.04 1.64 2.04 3hlvA1 LEU 410 HG 0.17 -0.01 -0.06 -0.04 1.64 1.70 3hlvA1 LEU 410 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.65 3hlvA1 LEU 410 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 3hlvA1 ASP 411 H 0.09 0.06 0.24 -0.55 8.40 8.24 3hlvA1 ASP 411 HA 0.09 0.34 0.73 -0.75 4.63 5.04 3hlvA1 ASP 411 HB2 0.05 -0.06 0.22 -0.04 2.71 2.88 3hlvA1 ASP 411 HB3 0.04 -0.10 0.16 -0.04 2.70 2.76 3hlvA1 ARG 412 H 0.09 0.46 0.27 -0.55 8.46 8.73 3hlvA1 ARG 412 HA 0.35 0.08 0.37 -0.75 4.34 4.38 3hlvA1 ARG 412 HB2 0.09 -0.02 0.12 -0.04 1.90 2.05 3hlvA1 ARG 412 HB3 0.10 0.14 0.12 -0.04 1.80 2.11 3hlvA1 ARG 412 HG2 0.04 -0.13 0.03 -0.04 1.67 1.57 3hlvA1 ARG 412 HG3 0.03 -0.02 -0.08 -0.04 1.67 1.57 3hlvA1 ARG 412 HD2 0.03 -0.01 0.08 -0.04 3.22 3.28 3hlvA1 ARG 412 HD3 0.03 0.11 0.16 -0.04 3.22 3.49 3hlvA1 ASN 413 H 0.02 -0.09 -0.83 -0.55 8.53 7.07 3hlvA1 ASN 413 HA -0.06 0.24 0.91 -0.75 4.76 5.10 3hlvA1 ASN 413 HB2 0.00 -0.02 0.04 -0.04 2.88 2.86 3hlvA1 ASN 413 HB3 -0.02 0.03 -0.05 -0.04 2.79 2.71 3hlvA1 ASN 413 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.99 3hlvA1 ASN 413 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.59 3hlvA1 GLN 414 H -0.05 0.13 0.02 -0.55 8.47 8.02 3hlvA1 GLN 414 HA -0.12 0.10 0.50 -0.75 4.36 4.08 3hlvA1 GLN 414 HB2 -0.08 0.06 0.11 -0.04 2.15 2.21 3hlvA1 GLN 414 HB3 -0.22 0.03 0.16 -0.04 2.02 1.95 3hlvA1 GLN 414 HG2 0.02 0.06 0.06 -0.04 2.40 2.50 3hlvA1 GLN 414 HG3 0.01 -0.10 0.15 -0.04 2.39 2.41 3hlvA1 GLN 414 HE21 0.11 0.16 0.07 -0.04 6.97 7.27 3hlvA1 GLN 414 HE22 0.07 -0.05 0.13 -0.04 7.69 7.80 3hlvA1 GLY 415 H -0.49 0.18 -0.80 -0.55 8.43 6.77 3hlvA1 GLY 415 HA2 -0.85 0.13 0.46 -0.51 4.01 3.25 3hlvA1 GLY 415 HA3 -1.45 0.08 0.10 -0.51 4.01 2.23 3hlvA1 LYS 416 H -0.23 0.51 -0.29 -0.55 8.42 7.86 3hlvA1 LYS 416 HA -0.11 -0.01 0.63 -0.75 4.32 4.07 3hlvA1 LYS 416 HB2 -0.09 0.24 0.14 -0.04 1.87 2.12 3hlvA1 LYS 416 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 3hlvA1 LYS 416 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 3hlvA1 LYS 416 HG3 -0.09 -0.08 0.05 -0.04 1.46 1.29 3hlvA1 LYS 416 HD2 -0.06 -0.01 0.17 -0.04 1.69 1.74 3hlvA1 LYS 416 HD3 -0.05 0.05 0.11 -0.04 1.68 1.74 3hlvA1 LYS 416 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 3hlvA1 LYS 416 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 3hlvA1 CYS 417 H -0.18 0.27 -0.49 -0.55 8.50 7.55 3hlvA1 CYS 417 HA -0.06 0.07 0.24 -0.75 4.58 4.07 3hlvA1 CYS 417 HB2 -0.19 0.33 0.11 -0.04 2.97 3.18 3hlvA1 CYS 417 HB3 -0.11 -0.07 -0.04 -0.04 2.97 2.71 3hlvA1 VAL 418 H -0.10 0.23 -0.75 -0.55 8.24 7.08 3hlvA1 VAL 418 HA -0.01 0.13 0.79 -0.75 4.13 4.28 3hlvA1 VAL 418 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 3hlvA1 VAL 418 HG13 0.16 0.01 -0.18 -0.04 0.97 0.92 3hlvA1 VAL 418 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.76 3hlvA1 GLU 419 H -0.02 0.17 0.07 -0.55 8.60 8.28 3hlvA1 GLU 419 HA -0.05 0.03 0.20 -0.75 4.29 3.72 3hlvA1 GLU 419 HB2 -0.04 -0.00 0.17 -0.04 2.09 2.18 3hlvA1 GLU 419 HB3 -0.08 0.05 0.15 -0.04 1.99 2.06 3hlvA1 GLU 419 HG2 -0.04 0.04 0.02 -0.04 2.34 2.32 3hlvA1 GLU 419 HG3 -0.05 0.00 -0.01 -0.04 2.34 2.24 3hlvA1 GLY 420 H -0.05 0.15 0.31 -0.55 8.43 8.30 3hlvA1 GLY 420 HA2 -0.04 -0.04 0.39 -0.51 4.01 3.81 3hlvA1 GLY 420 HA3 -0.12 0.20 0.69 -0.51 4.01 4.27 3hlvA1 MET 421 H 0.03 0.80 0.10 -0.55 8.47 8.86 3hlvA1 MET 421 HA 0.35 0.08 0.56 -0.75 4.52 4.75 3hlvA1 MET 421 HB2 0.26 -0.06 -0.01 -0.04 2.15 2.29 3hlvA1 MET 421 HB3 -0.02 0.37 0.24 -0.04 2.03 2.58 3hlvA1 MET 421 HG2 -0.04 -0.03 -0.01 -0.04 2.63 2.51 3hlvA1 MET 421 HG3 0.05 -0.11 -0.15 -0.04 2.56 2.32 3hlvA1 MET 421 HE3 0.00 0.00 -0.05 -0.04 2.10 2.01 3hlvA1 VAL 422 H -0.03 0.11 -0.07 -0.55 8.24 7.71 3hlvA1 VAL 422 HA -0.11 0.00 0.14 -0.75 4.13 3.42 3hlvA1 VAL 422 HB -0.11 0.03 -0.27 -0.04 2.12 1.73 3hlvA1 VAL 422 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 3hlvA1 VAL 422 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.82 3hlvA1 GLU 423 H 0.03 0.14 -0.33 -0.55 8.60 7.90 3hlvA1 GLU 423 HA 0.04 0.08 0.44 -0.75 4.29 4.09 3hlvA1 GLU 423 HB2 0.03 0.11 0.07 -0.04 2.09 2.27 3hlvA1 GLU 423 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 3hlvA1 GLU 423 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 3hlvA1 GLU 423 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3hlvA1 ILE 424 H 0.11 0.26 -0.28 -0.55 8.25 7.79 3hlvA1 ILE 424 HA 0.05 0.04 0.39 -0.75 4.18 3.90 3hlvA1 ILE 424 HB 0.16 0.16 0.17 -0.04 1.89 2.33 3hlvA1 ILE 424 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 3hlvA1 ILE 424 HG13 0.11 0.02 0.04 -0.04 1.21 1.35 3hlvA1 ILE 424 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 3hlvA1 ILE 424 HD13 0.13 0.02 -0.02 -0.04 0.88 0.97 3hlvA1 PHE 425 H 0.38 0.52 0.02 -0.55 8.34 8.71 3hlvA1 PHE 425 HA 0.02 0.02 0.41 -0.75 4.62 4.32 3hlvA1 PHE 425 HB2 0.01 0.04 0.11 -0.04 3.15 3.27 3hlvA1 PHE 425 HB3 0.00 0.03 -0.09 -0.04 3.06 2.96 3hlvA1 PHE 425 HD2 0.03 0.04 -0.08 -0.04 7.28 7.22 3hlvA1 PHE 425 HE2 0.03 0.05 -0.19 -0.04 7.38 7.22 3hlvA1 PHE 425 HZ 0.05 -0.02 -0.12 -0.04 7.32 7.19 3hlvA1 ASP 426 H 0.14 0.48 -0.46 -0.55 8.40 8.01 3hlvA1 ASP 426 HA 0.05 -0.01 0.32 -0.75 4.63 4.23 3hlvA1 ASP 426 HB2 0.05 0.23 0.18 -0.04 2.71 3.13 3hlvA1 ASP 426 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.60 3hlvA1 MET 427 H 0.03 0.42 -0.09 -0.55 8.47 8.28 3hlvA1 MET 427 HA -0.03 0.04 0.57 -0.75 4.52 4.34 3hlvA1 MET 427 HB2 0.01 0.10 0.20 -0.04 2.15 2.42 3hlvA1 MET 427 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.96 3hlvA1 MET 427 HG2 0.01 -0.02 0.04 -0.04 2.63 2.62 3hlvA1 MET 427 HG3 0.02 0.05 0.03 -0.04 2.56 2.62 3hlvA1 MET 427 HE3 0.01 0.02 -0.09 -0.04 2.10 2.00 3hlvA1 LEU 428 H -0.05 0.56 -0.10 -0.55 8.37 8.24 3hlvA1 LEU 428 HA -0.13 0.02 0.45 -0.75 4.35 3.94 3hlvA1 LEU 428 HB2 -0.18 0.17 0.14 -0.04 1.64 1.73 3hlvA1 LEU 428 HB3 -0.22 -0.01 -0.05 -0.04 1.64 1.31 3hlvA1 LEU 428 HG -0.09 -0.01 -0.02 -0.04 1.64 1.48 3hlvA1 LEU 428 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.57 3hlvA1 LEU 428 HD23 -0.14 0.00 -0.04 -0.04 0.89 0.67 3hlvA1 LEU 429 H -0.07 0.62 -0.09 -0.55 8.37 8.29 3hlvA1 LEU 429 HA -0.10 0.06 0.39 -0.75 4.35 3.94 3hlvA1 LEU 429 HB2 -0.01 0.03 0.18 -0.04 1.64 1.80 3hlvA1 LEU 429 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 3hlvA1 LEU 429 HG -0.06 0.09 -0.10 -0.04 1.64 1.53 3hlvA1 LEU 429 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 3hlvA1 LEU 429 HD23 -0.06 -0.02 -0.25 -0.04 0.89 0.52 3hlvA1 ALA 430 H -0.04 0.85 -0.00 -0.55 8.40 8.66 3hlvA1 ALA 430 HA -0.03 -0.02 0.51 -0.75 4.34 4.04 3hlvA1 ALA 430 HB3 -0.06 0.03 0.15 -0.04 1.41 1.49 3hlvA1 THR 431 H -0.09 0.50 -0.37 -0.55 8.28 7.77 3hlvA1 THR 431 HA -0.05 -0.02 0.34 -0.75 4.39 3.90 3hlvA1 THR 431 HB -0.19 0.13 0.16 -0.04 4.32 4.38 3hlvA1 THR 431 HG23 -0.28 -0.03 -0.07 -0.04 1.22 0.80 3hlvA1 SER 432 H -0.17 0.58 -0.02 -0.55 8.46 8.30 3hlvA1 SER 432 HA -0.28 0.01 0.55 -0.75 4.49 4.02 3hlvA1 SER 432 HB2 -0.14 0.22 0.04 -0.04 3.95 4.04 3hlvA1 SER 432 HB3 -0.20 -0.00 0.12 -0.04 3.93 3.81 3hlvA1 SER 433 H -0.06 0.53 -0.19 -0.55 8.46 8.19 3hlvA1 SER 433 HA -0.00 0.03 0.56 -0.75 4.49 4.33 3hlvA1 SER 433 HB2 -0.03 0.07 0.16 -0.04 3.95 4.11 3hlvA1 SER 433 HB3 -0.01 0.19 0.16 -0.04 3.93 4.22 3hlvA1 ARG 434 H 0.02 0.34 -0.36 -0.55 8.46 7.91 3hlvA1 ARG 434 HA 0.09 0.02 0.49 -0.75 4.34 4.18 3hlvA1 ARG 434 HB2 0.09 0.01 0.10 -0.04 1.90 2.06 3hlvA1 ARG 434 HB3 0.17 0.21 0.23 -0.04 1.80 2.38 3hlvA1 ARG 434 HG2 0.22 -0.02 -0.01 -0.04 1.67 1.81 3hlvA1 ARG 434 HG3 0.19 -0.02 -0.22 -0.04 1.67 1.58 3hlvA1 ARG 434 HD2 0.09 0.00 0.02 -0.04 3.22 3.29 3hlvA1 ARG 434 HD3 0.13 -0.02 -0.01 -0.04 3.22 3.27 3hlvA1 PHE 435 H 0.37 0.56 0.08 -0.55 8.34 8.79 3hlvA1 PHE 435 HA 0.07 -0.03 0.39 -0.75 4.62 4.30 3hlvA1 PHE 435 HB2 0.05 0.13 0.24 -0.04 3.15 3.53 3hlvA1 PHE 435 HB3 0.10 -0.01 -0.02 -0.04 3.06 3.08 3hlvA1 PHE 435 HD2 0.18 -0.01 -0.02 -0.04 7.28 7.39 3hlvA1 PHE 435 HE2 0.22 -0.00 -0.03 -0.04 7.38 7.52 3hlvA1 PHE 435 HZ 0.11 -0.04 -0.04 -0.04 7.32 7.31 3hlvA1 ARG 436 H 0.15 0.79 -0.18 -0.55 8.46 8.66 3hlvA1 ARG 436 HA 0.05 -0.03 0.32 -0.75 4.34 3.92 3hlvA1 ARG 436 HB2 0.00 0.17 0.19 -0.04 1.90 2.22 3hlvA1 ARG 436 HB3 0.02 0.03 0.18 -0.04 1.80 1.99 3hlvA1 ARG 436 HG2 -0.01 -0.05 -0.19 -0.04 1.67 1.38 3hlvA1 ARG 436 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.58 3hlvA1 ARG 436 HD2 -0.04 -0.11 0.03 -0.04 3.22 3.05 3hlvA1 ARG 436 HD3 -0.05 0.40 0.14 -0.04 3.22 3.67 3hlvA1 MET 437 H 0.07 0.44 -0.29 -0.55 8.47 8.14 3hlvA1 MET 437 HA 0.02 0.02 0.46 -0.75 4.52 4.27 3hlvA1 MET 437 HB2 0.05 0.09 0.18 -0.04 2.15 2.42 3hlvA1 MET 437 HB3 0.03 -0.10 0.09 -0.04 2.03 2.01 3hlvA1 MET 437 HG2 0.02 0.30 0.18 -0.04 2.63 3.09 3hlvA1 MET 437 HG3 0.02 -0.10 0.06 -0.04 2.56 2.49 3hlvA1 MET 437 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 3hlvA1 MET 438 H 0.07 0.57 -0.14 -0.55 8.47 8.42 3hlvA1 MET 438 HA 0.02 0.13 0.88 -0.75 4.52 4.80 3hlvA1 MET 438 HB2 0.01 -0.08 0.12 -0.04 2.15 2.17 3hlvA1 MET 438 HB3 0.04 -0.02 0.03 -0.04 2.03 2.04 3hlvA1 MET 438 HG2 0.05 0.08 -0.06 -0.04 2.63 2.66 3hlvA1 MET 438 HG3 -0.01 -0.01 -0.24 -0.04 2.56 2.26 3hlvA1 MET 438 HE3 0.04 0.01 -0.10 -0.04 2.10 2.00 3hlvA1 ASN 439 H 0.04 0.34 -0.57 -0.55 8.53 7.78 3hlvA1 ASN 439 HA 0.03 0.07 0.33 -0.75 4.76 4.43 3hlvA1 ASN 439 HB2 0.01 0.04 -0.00 -0.04 2.88 2.89 3hlvA1 ASN 439 HB3 0.01 0.01 -0.31 -0.04 2.79 2.45 3hlvA1 ASN 439 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 3hlvA1 ASN 439 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 3hlvA1 LEU 440 H 0.05 0.34 -0.09 -0.55 8.37 8.12 3hlvA1 LEU 440 HA -0.02 0.01 0.37 -0.75 4.35 3.96 3hlvA1 LEU 440 HB2 -0.27 0.01 0.06 -0.04 1.64 1.40 3hlvA1 LEU 440 HB3 0.04 -0.01 0.04 -0.04 1.64 1.67 3hlvA1 LEU 440 HG 0.01 0.17 -0.22 -0.04 1.64 1.55 3hlvA1 LEU 440 HD13 -0.20 -0.04 -0.00 -0.04 0.93 0.64 3hlvA1 LEU 440 HD23 -0.37 -0.02 -0.05 -0.04 0.89 0.42 3hlvA1 GLN 441 H 0.01 0.05 0.24 -0.55 8.47 8.22 3hlvA1 GLN 441 HA 0.15 0.24 0.66 -0.75 4.36 4.66 3hlvA1 GLN 441 HB2 0.02 0.15 0.18 -0.04 2.15 2.45 3hlvA1 GLN 441 HB3 0.01 -0.25 0.07 -0.04 2.02 1.80 3hlvA1 GLN 441 HG2 0.02 0.05 0.06 -0.04 2.40 2.49 3hlvA1 GLN 441 HG3 0.05 -0.15 0.13 -0.04 2.39 2.38 3hlvA1 GLN 441 HE21 0.04 0.06 0.02 -0.04 6.97 7.05 3hlvA1 GLN 441 HE22 0.05 -0.07 0.05 -0.04 7.69 7.68 3hlvA1 GLY 442 H 0.12 0.23 0.20 -0.55 8.43 8.43 3hlvA1 GLY 442 HA2 -0.70 0.15 0.38 -0.51 4.01 3.34 3hlvA1 GLY 442 HA3 -0.01 0.13 0.34 -0.51 4.01 3.97 3hlvA1 GLU 443 H -0.01 0.08 -0.14 -0.55 8.60 7.99 3hlvA1 GLU 443 HA -0.02 0.21 0.54 -0.75 4.29 4.26 3hlvA1 GLU 443 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 3hlvA1 GLU 443 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 3hlvA1 GLU 443 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 3hlvA1 GLU 443 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 3hlvA1 GLU 444 H -0.05 0.11 -0.38 -0.55 8.60 7.74 3hlvA1 GLU 444 HA -0.05 0.14 0.71 -0.75 4.29 4.33 3hlvA1 GLU 444 HB2 -0.05 0.08 0.17 -0.04 2.09 2.25 3hlvA1 GLU 444 HB3 -0.08 0.03 -0.00 -0.04 1.99 1.90 3hlvA1 GLU 444 HG2 -0.04 0.05 0.06 -0.04 2.34 2.36 3hlvA1 GLU 444 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 3hlvA1 PHE 445 H -0.10 0.47 -0.01 -0.55 8.34 8.15 3hlvA1 PHE 445 HA -0.24 0.01 0.33 -0.75 4.62 3.97 3hlvA1 PHE 445 HB2 -0.65 0.04 0.06 -0.04 3.15 2.57 3hlvA1 PHE 445 HB3 -0.91 0.08 0.14 -0.04 3.06 2.33 3hlvA1 PHE 445 HD2 -0.33 0.03 -0.09 -0.04 7.28 6.85 3hlvA1 PHE 445 HE2 -0.14 0.13 -0.21 -0.04 7.38 7.11 3hlvA1 PHE 445 HZ -0.16 -0.02 -0.06 -0.04 7.32 7.05 3hlvA1 VAL 446 H -0.10 0.24 -0.51 -0.55 8.24 7.32 3hlvA1 VAL 446 HA -0.35 0.11 0.35 -0.75 4.13 3.48 3hlvA1 VAL 446 HB 0.01 0.01 -0.10 -0.04 2.12 2.00 3hlvA1 VAL 446 HG13 0.05 0.04 -0.04 -0.04 0.97 0.99 3hlvA1 VAL 446 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 3hlvA1 CYS 447 H -0.12 0.32 -0.49 -0.55 8.50 7.66 3hlvA1 CYS 447 HA -0.05 0.08 0.53 -0.75 4.58 4.39 3hlvA1 CYS 447 HB2 -0.06 0.16 0.27 -0.04 2.97 3.29 3hlvA1 CYS 447 HB3 -0.04 -0.01 0.00 -0.04 2.97 2.88 3hlvA1 LEU 448 H -0.12 0.59 0.09 -0.55 8.37 8.38 3hlvA1 LEU 448 HA -0.07 -0.00 0.52 -0.75 4.35 4.05 3hlvA1 LEU 448 HB2 -0.18 0.08 0.13 -0.04 1.64 1.63 3hlvA1 LEU 448 HB3 -0.12 0.03 -0.08 -0.04 1.64 1.42 3hlvA1 LEU 448 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 3hlvA1 LEU 448 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 3hlvA1 LEU 448 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.61 3hlvA1 LYS 449 H -0.35 0.56 -0.35 -0.55 8.42 7.72 3hlvA1 LYS 449 HA -0.15 -0.03 0.26 -0.75 4.32 3.65 3hlvA1 LYS 449 HB2 -0.90 0.16 0.09 -0.04 1.87 1.19 3hlvA1 LYS 449 HB3 -0.18 0.12 0.00 -0.04 1.79 1.70 3hlvA1 LYS 449 HG2 -0.16 0.01 -0.03 -0.04 1.46 1.23 3hlvA1 LYS 449 HG3 -0.33 -0.08 0.05 -0.04 1.46 1.06 3hlvA1 LYS 449 HD2 -0.46 -0.05 -0.05 -0.04 1.69 1.10 3hlvA1 LYS 449 HD3 -0.59 0.03 -0.06 -0.04 1.68 1.02 3hlvA1 LYS 449 HE2 -1.74 0.02 -0.07 -0.04 2.99 1.17 3hlvA1 LYS 449 HE3 -0.89 -0.03 -0.04 -0.04 2.99 1.99 3hlvA1 SER 450 H -0.03 0.28 -0.64 -0.55 8.46 7.52 3hlvA1 SER 450 HA 0.04 0.10 0.50 -0.75 4.49 4.39 3hlvA1 SER 450 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 3hlvA1 SER 450 HB3 -0.07 -0.06 0.01 -0.04 3.93 3.77 3hlvA1 ILE 451 H -0.03 0.62 0.05 -0.55 8.25 8.34 3hlvA1 ILE 451 HA -0.02 0.02 0.52 -0.75 4.18 3.94 3hlvA1 ILE 451 HB -0.03 0.14 0.22 -0.04 1.89 2.18 3hlvA1 ILE 451 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 3hlvA1 ILE 451 HG13 -0.03 0.13 0.05 -0.04 1.21 1.32 3hlvA1 ILE 451 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3hlvA1 ILE 451 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.71 3hlvA1 ILE 452 H -0.01 0.58 -0.15 -0.55 8.25 8.13 3hlvA1 ILE 452 HA -0.01 -0.02 0.26 -0.75 4.18 3.65 3hlvA1 ILE 452 HB 0.02 0.17 0.00 -0.04 1.89 2.04 3hlvA1 ILE 452 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.38 3hlvA1 ILE 452 HG13 -0.02 0.42 0.06 -0.04 1.21 1.63 3hlvA1 ILE 452 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 3hlvA1 ILE 452 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3hlvA1 LEU 453 H 0.07 0.31 -0.44 -0.55 8.37 7.76 3hlvA1 LEU 453 HA 0.08 0.05 0.48 -0.75 4.35 4.21 3hlvA1 LEU 453 HB2 0.19 0.00 0.09 -0.04 1.64 1.88 3hlvA1 LEU 453 HB3 0.00 0.15 0.13 -0.04 1.64 1.88 3hlvA1 LEU 453 HG 0.07 -0.03 -0.26 -0.04 1.64 1.38 3hlvA1 LEU 453 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 3hlvA1 LEU 453 HD23 -0.68 0.01 -0.01 -0.04 0.89 0.16 3hlvA1 LEU 454 H 0.01 0.41 -0.22 -0.55 8.37 8.02 3hlvA1 LEU 454 HA 0.05 0.08 0.54 -0.75 4.35 4.27 3hlvA1 LEU 454 HB2 -0.01 0.22 0.19 -0.04 1.64 2.00 3hlvA1 LEU 454 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.53 3hlvA1 LEU 454 HG -0.01 -0.07 0.03 -0.04 1.64 1.55 3hlvA1 LEU 454 HD13 0.13 0.01 -0.11 -0.04 0.93 0.93 3hlvA1 LEU 454 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 3hlvA1 ASN 455 H -0.03 0.76 0.08 -0.55 8.53 8.79 3hlvA1 ASN 455 HA -0.12 0.09 0.57 -0.75 4.76 4.54 3hlvA1 ASN 455 HB2 -0.05 -0.03 0.02 -0.04 2.88 2.78 3hlvA1 ASN 455 HB3 -0.06 0.04 -0.07 -0.04 2.79 2.66 3hlvA1 ASN 455 HD21 -0.08 -0.03 -0.09 -0.04 7.03 6.79 3hlvA1 ASN 455 HD22 -0.06 0.02 -0.16 -0.04 7.74 7.49 3hlvA1 SER 456 H -0.05 0.33 -0.29 -0.55 8.46 7.91 3hlvA1 SER 456 HA -0.08 0.03 0.15 -0.75 4.49 3.83 3hlvA1 SER 456 HB2 -0.04 -0.01 -0.03 -0.04 3.95 3.82 3hlvA1 SER 456 HB3 -0.03 0.16 0.15 -0.04 3.93 4.16 3hlvA1 GLY 457 H -0.12 0.18 -0.22 -0.55 8.43 7.73 3hlvA1 GLY 457 HA2 -0.18 0.23 0.81 -0.51 4.01 4.36 3hlvA1 GLY 457 HA3 -0.22 0.05 0.21 -0.51 4.01 3.54 3hlvA1 VAL 458 H -0.22 0.26 -0.33 -0.55 8.24 7.40 3hlvA1 VAL 458 HA -0.64 0.06 0.27 -0.75 4.13 3.06 3hlvA1 VAL 458 HB -0.13 0.32 0.16 -0.04 2.12 2.43 3hlvA1 VAL 458 HG13 -0.31 0.02 -0.16 -0.04 0.97 0.48 3hlvA1 VAL 458 HG23 0.11 -0.03 0.08 -0.04 0.95 1.08 3hlvA1 TYR 459 H -0.12 0.21 -0.24 -0.55 8.29 7.59 3hlvA1 TYR 459 HA 0.04 0.25 1.10 -0.75 4.56 5.19 3hlvA1 TYR 459 HB2 0.00 0.03 0.02 -0.04 3.06 3.07 3hlvA1 TYR 459 HB3 0.03 0.00 0.16 -0.04 2.98 3.13 3hlvA1 TYR 459 HD2 0.07 0.12 -0.23 -0.04 7.15 7.07 3hlvA1 TYR 459 HE2 0.31 -0.01 -0.05 -0.04 6.85 7.07 3hlvA1 THR 460 H -0.12 0.25 -0.37 -0.55 8.28 7.48 3hlvA1 THR 460 HA 0.04 0.20 0.81 -0.75 4.39 4.69 3hlvA1 THR 460 HB 0.09 -0.02 0.15 -0.04 4.32 4.51 3hlvA1 THR 460 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 3hlvA1 PHE 461 H 0.04 0.13 -0.56 -0.55 8.34 7.40 3hlvA1 PHE 461 HA 0.01 0.02 0.71 -0.75 4.62 4.60 3hlvA1 PHE 461 HB2 0.07 0.11 0.12 -0.04 3.15 3.41 3hlvA1 PHE 461 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.98 3hlvA1 PHE 461 HD2 0.03 0.06 0.07 -0.04 7.28 7.40 3hlvA1 PHE 461 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.34 3hlvA1 PHE 461 HZ 0.04 0.04 -0.02 -0.04 7.32 7.34 3hlvA1 LEU 462 H 0.13 0.11 0.08 -0.55 8.37 8.15 3hlvA1 LEU 462 HA 0.06 0.04 0.10 -0.75 4.35 3.80 3hlvA1 LEU 462 HB2 0.06 0.07 -0.40 -0.04 1.64 1.33 3hlvA1 LEU 462 HB3 0.03 -0.05 0.05 -0.04 1.64 1.62 3hlvA1 LEU 462 HG 0.06 0.19 0.10 -0.04 1.64 1.95 3hlvA1 LEU 462 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 3hlvA1 LEU 462 HD23 0.04 -0.04 -0.43 -0.04 0.89 0.42 3hlvA1 THR 465 HA -0.01 0.07 0.18 -0.75 4.39 3.87 3hlvA1 THR 465 HB -0.03 -0.23 0.06 -0.04 4.32 4.08 3hlvA1 THR 465 HG23 -0.02 -0.16 0.17 -0.04 1.22 1.17 3hlvA1 LEU 466 H -0.02 0.14 0.15 -0.55 8.37 8.10 3hlvA1 LEU 466 HA -0.01 0.19 0.56 -0.75 4.35 4.33 3hlvA1 LEU 466 HB2 -0.01 0.07 0.11 -0.04 1.64 1.76 3hlvA1 LEU 466 HB3 -0.01 0.02 0.15 -0.04 1.64 1.76 3hlvA1 LEU 466 HG -0.01 0.05 0.02 -0.04 1.64 1.66 3hlvA1 LEU 466 HD13 -0.02 -0.07 0.08 -0.04 0.93 0.88 3hlvA1 LEU 466 HD23 -0.02 0.01 -0.27 -0.04 0.89 0.58 3hlvA1 LYS 467 H -0.03 0.09 0.04 -0.55 8.42 7.97 3hlvA1 LYS 467 HA -0.03 0.15 0.50 -0.75 4.32 4.19 3hlvA1 LYS 467 HB2 -0.03 0.07 0.09 -0.04 1.87 1.95 3hlvA1 LYS 467 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.83 3hlvA1 LYS 467 HG2 -0.06 -0.00 -0.18 -0.04 1.46 1.18 3hlvA1 LYS 467 HG3 -0.05 0.05 -0.02 -0.04 1.46 1.40 3hlvA1 LYS 467 HD2 -0.07 0.03 -0.38 -0.04 1.69 1.23 3hlvA1 LYS 467 HD3 -0.05 0.03 -0.08 -0.04 1.68 1.54 3hlvA1 LYS 467 HE2 -0.03 0.06 0.02 -0.04 2.99 2.99 3hlvA1 LYS 467 HE3 -0.03 -0.15 0.09 -0.04 2.99 2.85 3hlvA1 SER 468 H -0.04 0.10 -0.24 -0.55 8.46 7.73 3hlvA1 SER 468 HA -0.13 0.06 0.43 -0.75 4.49 4.10 3hlvA1 SER 468 HB2 -0.13 -0.01 0.10 -0.04 3.95 3.86 3hlvA1 SER 468 HB3 -0.06 -0.05 0.08 -0.04 3.93 3.85 3hlvA1 LEU 469 H -0.03 0.13 -0.63 -0.55 8.37 7.30 3hlvA1 LEU 469 HA 0.02 0.11 0.59 -0.75 4.35 4.31 3hlvA1 LEU 469 HB2 -0.00 0.10 0.19 -0.04 1.64 1.89 3hlvA1 LEU 469 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.56 3hlvA1 LEU 469 HG 0.02 -0.05 0.04 -0.04 1.64 1.61 3hlvA1 LEU 469 HD13 0.02 0.05 -0.03 -0.04 0.93 0.92 3hlvA1 LEU 469 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 3hlvA1 GLU 470 H -0.02 0.30 -0.16 -0.55 8.60 8.17 3hlvA1 GLU 470 HA 0.03 0.05 0.46 -0.75 4.29 4.07 3hlvA1 GLU 470 HB2 -0.02 0.09 0.18 -0.04 2.09 2.29 3hlvA1 GLU 470 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.94 3hlvA1 GLU 470 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 3hlvA1 GLU 470 HG3 -0.00 0.06 0.06 -0.04 2.34 2.42 3hlvA1 GLU 471 H -0.06 0.27 -0.41 -0.55 8.60 7.86 3hlvA1 GLU 471 HA 0.01 0.06 0.60 -0.75 4.29 4.20 3hlvA1 GLU 471 HB2 -0.21 0.25 0.18 -0.04 2.09 2.26 3hlvA1 GLU 471 HB3 -0.25 0.01 0.03 -0.04 1.99 1.74 3hlvA1 GLU 471 HG2 -0.15 -0.07 0.08 -0.04 2.34 2.17 3hlvA1 GLU 471 HG3 -0.10 0.02 0.06 -0.04 2.34 2.28 3hlvA1 LYS 472 H -0.04 0.38 -0.05 -0.55 8.42 8.16 3hlvA1 LYS 472 HA 0.04 0.05 0.40 -0.75 4.32 4.05 3hlvA1 LYS 472 HB2 0.11 0.22 0.21 -0.04 1.87 2.37 3hlvA1 LYS 472 HB3 0.24 -0.03 0.00 -0.04 1.79 1.96 3hlvA1 LYS 472 HG2 0.38 0.13 0.15 -0.04 1.46 2.08 3hlvA1 LYS 472 HG3 0.13 -0.01 0.17 -0.04 1.46 1.71 3hlvA1 LYS 472 HD2 0.10 -0.05 0.09 -0.04 1.69 1.79 3hlvA1 LYS 472 HD3 0.17 -0.03 0.05 -0.04 1.68 1.83 3hlvA1 LYS 472 HE2 0.22 -0.10 -0.03 -0.04 2.99 3.04 3hlvA1 LYS 472 HE3 0.12 -0.00 -0.05 -0.04 2.99 3.02 3hlvA1 ASP 473 H 0.09 0.33 -0.36 -0.55 8.40 7.92 3hlvA1 ASP 473 HA 0.28 0.07 0.48 -0.75 4.63 4.71 3hlvA1 ASP 473 HB2 0.10 0.06 0.05 -0.04 2.71 2.89 3hlvA1 ASP 473 HB3 0.08 0.04 0.01 -0.04 2.70 2.79 3hlvA1 HIS 474 H 0.13 0.55 -0.15 -0.55 8.41 8.39 3hlvA1 HIS 474 HA 0.01 -0.01 0.62 -0.75 4.63 4.50 3hlvA1 HIS 474 HB2 -0.02 0.02 0.22 -0.04 3.26 3.44 3hlvA1 HIS 474 HB3 -0.04 0.14 0.40 -0.04 3.20 3.66 3hlvA1 HIS 474 HD2 -0.06 -0.02 -0.00 -0.04 6.97 6.84 3hlvA1 HIS 474 HE1 -0.02 -0.14 0.01 -0.04 7.75 7.56 3hlvA1 ILE 475 H -0.05 0.82 0.00 -0.55 8.25 8.47 3hlvA1 ILE 475 HA -0.39 -0.03 0.18 -0.75 4.18 3.19 3hlvA1 ILE 475 HB -0.10 -0.02 0.07 -0.04 1.89 1.79 3hlvA1 ILE 475 HG12 -0.09 -0.11 0.11 -0.04 1.49 1.35 3hlvA1 ILE 475 HG13 -0.01 0.04 0.04 -0.04 1.21 1.24 3hlvA1 ILE 475 HG23 -0.07 0.16 0.03 -0.04 0.93 1.01 3hlvA1 ILE 475 HD13 -0.12 0.02 -0.22 -0.04 0.88 0.51 3hlvA1 HIS 476 H -0.02 0.33 -0.50 -0.55 8.41 7.68 3hlvA1 HIS 476 HA 0.02 0.03 0.58 -0.75 4.63 4.50 3hlvA1 HIS 476 HB2 0.05 0.05 0.16 -0.04 3.26 3.48 3hlvA1 HIS 476 HB3 0.05 -0.08 0.02 -0.04 3.20 3.15 3hlvA1 HIS 476 HD2 0.08 -0.06 0.02 -0.04 6.97 6.96 3hlvA1 HIS 476 HE1 0.37 -0.02 -0.05 -0.04 7.75 8.01 3hlvA1 ARG 477 H 0.02 0.62 -0.26 -0.55 8.46 8.29 3hlvA1 ARG 477 HA 0.04 0.02 0.58 -0.75 4.34 4.22 3hlvA1 ARG 477 HB2 0.02 0.37 0.41 -0.04 1.90 2.66 3hlvA1 ARG 477 HB3 0.03 -0.11 0.05 -0.04 1.80 1.72 3hlvA1 ARG 477 HG2 0.05 -0.10 0.07 -0.04 1.67 1.65 3hlvA1 ARG 477 HG3 0.07 0.36 0.15 -0.04 1.67 2.22 3hlvA1 ARG 477 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.24 3hlvA1 ARG 477 HD3 0.07 -0.05 0.05 -0.04 3.22 3.25 3hlvA1 VAL 478 H -0.13 0.41 -0.01 -0.55 8.24 7.97 3hlvA1 VAL 478 HA -0.03 0.06 0.52 -0.75 4.13 3.92 3hlvA1 VAL 478 HB -0.13 -0.04 0.01 -0.04 2.12 1.92 3hlvA1 VAL 478 HG13 -0.21 0.05 0.03 -0.04 0.97 0.80 3hlvA1 VAL 478 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.79 3hlvA1 LEU 479 H -0.03 0.51 -0.23 -0.55 8.37 8.07 3hlvA1 LEU 479 HA -0.01 0.01 0.39 -0.75 4.35 3.98 3hlvA1 LEU 479 HB2 0.05 0.11 0.21 -0.04 1.64 1.97 3hlvA1 LEU 479 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 3hlvA1 LEU 479 HG -0.02 0.08 0.04 -0.04 1.64 1.69 3hlvA1 LEU 479 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 3hlvA1 LEU 479 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.85 3hlvA1 ASP 480 H 0.02 0.38 -0.52 -0.55 8.40 7.73 3hlvA1 ASP 480 HA 0.02 0.03 0.63 -0.75 4.63 4.55 3hlvA1 ASP 480 HB2 0.02 0.20 0.19 -0.04 2.71 3.08 3hlvA1 ASP 480 HB3 0.01 -0.09 0.04 -0.04 2.70 2.63 3hlvA1 LYS 481 H -0.00 0.40 -0.16 -0.55 8.42 8.10 3hlvA1 LYS 481 HA -0.00 0.01 0.68 -0.75 4.32 4.26 3hlvA1 LYS 481 HB2 -0.01 0.09 0.27 -0.04 1.87 2.18 3hlvA1 LYS 481 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 3hlvA1 LYS 481 HG2 -0.01 -0.09 0.09 -0.04 1.46 1.42 3hlvA1 LYS 481 HG3 -0.00 0.04 0.07 -0.04 1.46 1.53 3hlvA1 LYS 481 HD2 -0.01 0.17 0.04 -0.04 1.69 1.85 3hlvA1 LYS 481 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3hlvA1 LYS 481 HE2 -0.02 -0.03 -0.25 -0.04 2.99 2.65 3hlvA1 LYS 481 HE3 -0.02 -0.15 -0.05 -0.04 2.99 2.73 3hlvA1 ILE 482 H -0.01 0.58 -0.12 -0.55 8.25 8.15 3hlvA1 ILE 482 HA -0.01 0.01 0.44 -0.75 4.18 3.86 3hlvA1 ILE 482 HB -0.01 0.11 0.04 -0.04 1.89 1.98 3hlvA1 ILE 482 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 3hlvA1 ILE 482 HG13 -0.02 0.28 -0.00 -0.04 1.21 1.42 3hlvA1 ILE 482 HG23 -0.02 -0.01 0.03 -0.04 0.93 0.88 3hlvA1 ILE 482 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.67 3hlvA1 THR 483 H 0.00 0.32 -0.45 -0.55 8.28 7.60 3hlvA1 THR 483 HA 0.01 0.04 0.61 -0.75 4.39 4.29 3hlvA1 THR 483 HB 0.01 0.18 0.16 -0.04 4.32 4.64 3hlvA1 THR 483 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 3hlvA1 ASP 484 H 0.01 0.50 -0.12 -0.55 8.40 8.25 3hlvA1 ASP 484 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 3hlvA1 ASP 484 HB2 0.00 0.15 0.16 -0.04 2.71 2.98 3hlvA1 ASP 484 HB3 0.01 -0.09 0.09 -0.04 2.70 2.67 3hlvA1 THR 485 H 0.01 0.49 -0.29 -0.55 8.28 7.94 3hlvA1 THR 485 HA 0.05 -0.02 0.58 -0.75 4.39 4.24 3hlvA1 THR 485 HB 0.01 0.11 0.17 -0.04 4.32 4.57 3hlvA1 THR 485 HG23 0.03 0.01 0.03 -0.04 1.22 1.24 3hlvA1 LEU 486 H 0.01 0.61 -0.07 -0.55 8.37 8.37 3hlvA1 LEU 486 HA 0.00 -0.02 0.43 -0.75 4.35 4.00 3hlvA1 LEU 486 HB2 0.00 0.18 0.30 -0.04 1.64 2.08 3hlvA1 LEU 486 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 3hlvA1 LEU 486 HG -0.02 0.02 0.10 -0.04 1.64 1.70 3hlvA1 LEU 486 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 3hlvA1 LEU 486 HD23 -0.03 -0.02 0.10 -0.04 0.89 0.89 3hlvA1 ILE 487 H 0.03 0.50 -0.37 -0.55 8.25 7.86 3hlvA1 ILE 487 HA 0.01 0.05 0.50 -0.75 4.18 3.99 3hlvA1 ILE 487 HB 0.04 0.14 0.05 -0.04 1.89 2.08 3hlvA1 ILE 487 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.45 3hlvA1 ILE 487 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.13 3hlvA1 ILE 487 HG23 0.05 0.01 -0.06 -0.04 0.93 0.89 3hlvA1 ILE 487 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3hlvA1 HIS 488 H 0.12 0.69 0.00 -0.55 8.41 8.68 3hlvA1 HIS 488 HA -0.00 -0.01 0.58 -0.75 4.63 4.44 3hlvA1 HIS 488 HB2 -0.00 0.08 0.24 -0.04 3.26 3.54 3hlvA1 HIS 488 HB3 -0.00 0.12 0.28 -0.04 3.20 3.55 3hlvA1 HIS 488 HD2 -0.00 0.01 0.06 -0.04 6.97 7.00 3hlvA1 HIS 488 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 3hlvA1 LEU 489 H 0.04 0.65 -0.10 -0.55 8.37 8.41 3hlvA1 LEU 489 HA -0.14 -0.02 0.36 -0.75 4.35 3.79 3hlvA1 LEU 489 HB2 -0.02 0.26 0.07 -0.04 1.64 1.91 3hlvA1 LEU 489 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.47 3hlvA1 LEU 489 HG 0.05 0.30 0.06 -0.04 1.64 2.00 3hlvA1 LEU 489 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 3hlvA1 LEU 489 HD23 0.02 -0.04 0.00 -0.04 0.89 0.84 3hlvA1 MET 490 H -0.04 0.31 -0.46 -0.55 8.47 7.73 3hlvA1 MET 490 HA -0.05 0.06 0.51 -0.75 4.52 4.29 3hlvA1 MET 490 HB2 -0.03 0.08 0.10 -0.04 2.15 2.25 3hlvA1 MET 490 HB3 -0.04 -0.06 0.04 -0.04 2.03 1.93 3hlvA1 MET 490 HG2 -0.03 -0.04 -0.00 -0.04 2.63 2.52 3hlvA1 MET 490 HG3 -0.02 0.31 0.12 -0.04 2.56 2.94 3hlvA1 MET 490 HE3 -0.02 -0.02 -0.15 -0.04 2.10 1.87 3hlvA1 ALA 491 H -0.07 0.53 -0.02 -0.55 8.40 8.29 3hlvA1 ALA 491 HA -0.05 0.11 0.58 -0.75 4.34 4.23 3hlvA1 ALA 491 HB3 -0.05 0.01 0.16 -0.04 1.41 1.50 3hlvA1 LYS 492 H -0.20 0.61 -0.09 -0.55 8.42 8.19 3hlvA1 LYS 492 HA -0.11 0.01 0.34 -0.75 4.32 3.81 3hlvA1 LYS 492 HB2 -0.40 -0.01 0.06 -0.04 1.87 1.48 3hlvA1 LYS 492 HB3 -0.17 0.13 0.09 -0.04 1.79 1.80 3hlvA1 LYS 492 HG2 -0.08 0.01 -0.08 -0.04 1.46 1.27 3hlvA1 LYS 492 HG3 -0.08 -0.01 0.07 -0.04 1.46 1.39 3hlvA1 LYS 492 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 3hlvA1 LYS 492 HD3 -0.22 -0.03 -0.02 -0.04 1.68 1.37 3hlvA1 LYS 492 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 3hlvA1 LYS 492 HE3 -0.10 0.02 -0.03 -0.04 2.99 2.84 3hlvA1 ALA 493 H -0.07 0.32 -0.27 -0.55 8.40 7.83 3hlvA1 ALA 493 HA -0.04 0.06 0.54 -0.75 4.34 4.15 3hlvA1 ALA 493 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 3hlvA1 GLY 494 H -0.05 0.37 -0.67 -0.55 8.43 7.53 3hlvA1 GLY 494 HA2 -0.03 0.05 0.24 -0.51 4.01 3.75 3hlvA1 GLY 494 HA3 -0.03 0.05 0.48 -0.51 4.01 4.01 3hlvA1 LEU 495 H -0.04 0.50 0.08 -0.55 8.37 8.36 3hlvA1 LEU 495 HA -0.03 0.04 0.63 -0.75 4.35 4.23 3hlvA1 LEU 495 HB2 -0.05 0.02 -0.07 -0.04 1.64 1.50 3hlvA1 LEU 495 HB3 -0.04 -0.14 -0.12 -0.04 1.64 1.30 3hlvA1 LEU 495 HG -0.04 0.10 0.02 -0.04 1.64 1.69 3hlvA1 LEU 495 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3hlvA1 LEU 495 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 3hlvA1 THR 496 H -0.04 0.08 0.17 -0.55 8.28 7.94 3hlvA1 THR 496 HA -0.04 0.16 0.46 -0.75 4.39 4.21 3hlvA1 THR 496 HB -0.03 -0.01 0.17 -0.04 4.32 4.41 3hlvA1 THR 496 HG23 -0.02 0.06 0.10 -0.04 1.22 1.31 3hlvA1 LEU 497 H -0.07 0.19 0.17 -0.55 8.37 8.11 3hlvA1 LEU 497 HA -0.23 0.14 0.48 -0.75 4.35 3.98 3hlvA1 LEU 497 HB2 -0.06 -0.01 0.20 -0.04 1.64 1.72 3hlvA1 LEU 497 HB3 -0.14 0.03 -0.02 -0.04 1.64 1.47 3hlvA1 LEU 497 HG -0.08 0.01 0.05 -0.04 1.64 1.58 3hlvA1 LEU 497 HD13 -0.07 0.02 0.06 -0.04 0.93 0.90 3hlvA1 LEU 497 HD23 0.02 0.01 0.04 -0.04 0.89 0.93 3hlvA1 GLN 498 H -0.08 0.11 -0.12 -0.55 8.47 7.83 3hlvA1 GLN 498 HA -0.01 0.07 0.35 -0.75 4.36 4.02 3hlvA1 GLN 498 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 3hlvA1 GLN 498 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.99 3hlvA1 GLN 498 HG2 0.01 0.03 -0.22 -0.04 2.40 2.17 3hlvA1 GLN 498 HG3 0.03 0.01 0.01 -0.04 2.39 2.41 3hlvA1 GLN 498 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 3hlvA1 GLN 498 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 3hlvA1 GLN 499 H -0.06 0.03 -0.23 -0.55 8.47 7.67 3hlvA1 GLN 499 HA -0.02 0.06 0.50 -0.75 4.36 4.15 3hlvA1 GLN 499 HB2 -0.04 -0.12 0.11 -0.04 2.15 2.06 3hlvA1 GLN 499 HB3 -0.03 0.09 -0.05 -0.04 2.02 1.98 3hlvA1 GLN 499 HG2 -0.02 0.08 0.06 -0.04 2.40 2.48 3hlvA1 GLN 499 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.33 3hlvA1 GLN 499 HE21 -0.01 0.04 0.04 -0.04 6.97 6.99 3hlvA1 GLN 499 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 3hlvA1 GLN 500 H -0.13 0.51 -0.37 -0.55 8.47 7.93 3hlvA1 GLN 500 HA -0.05 0.06 0.59 -0.75 4.36 4.20 3hlvA1 GLN 500 HB2 -0.28 0.17 0.26 -0.04 2.15 2.25 3hlvA1 GLN 500 HB3 -0.10 -0.07 -0.04 -0.04 2.02 1.77 3hlvA1 GLN 500 HG2 -0.06 -0.08 -0.15 -0.04 2.40 2.07 3hlvA1 GLN 500 HG3 -0.09 0.19 -0.31 -0.04 2.39 2.15 3hlvA1 GLN 500 HE21 -0.05 -0.10 -0.03 -0.04 6.97 6.75 3hlvA1 GLN 500 HE22 -0.06 0.53 -0.17 -0.04 7.69 7.94 3hlvA1 HIS 501 H -0.38 0.58 0.11 -0.55 8.41 8.19 3hlvA1 HIS 501 HA -0.00 0.02 0.41 -0.75 4.63 4.30 3hlvA1 HIS 501 HB2 -0.00 0.06 0.11 -0.04 3.26 3.39 3hlvA1 HIS 501 HB3 -0.00 -0.02 0.03 -0.04 3.20 3.17 3hlvA1 HIS 501 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.91 3hlvA1 HIS 501 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 3hlvA1 GLN 502 H 0.04 0.56 -0.24 -0.55 8.47 8.28 3hlvA1 GLN 502 HA 0.05 0.01 0.23 -0.75 4.36 3.89 3hlvA1 GLN 502 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 3hlvA1 GLN 502 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 3hlvA1 GLN 502 HG2 -0.00 -0.00 0.22 -0.04 2.40 2.57 3hlvA1 GLN 502 HG3 0.01 0.06 -0.11 -0.04 2.39 2.30 3hlvA1 GLN 502 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 3hlvA1 GLN 502 HE22 0.02 0.02 -0.07 -0.04 7.69 7.61 3hlvA1 ARG 503 H 0.00 0.42 -0.27 -0.55 8.46 8.06 3hlvA1 ARG 503 HA 0.00 0.02 0.54 -0.75 4.34 4.15 3hlvA1 ARG 503 HB2 -0.01 0.00 0.13 -0.04 1.90 1.98 3hlvA1 ARG 503 HB3 -0.01 0.17 0.20 -0.04 1.80 2.12 3hlvA1 ARG 503 HG2 -0.02 -0.03 -0.22 -0.04 1.67 1.36 3hlvA1 ARG 503 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.60 3hlvA1 ARG 503 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 3hlvA1 ARG 503 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 3hlvA1 LEU 504 H 0.02 0.66 -0.10 -0.55 8.37 8.41 3hlvA1 LEU 504 HA 0.00 -0.01 0.46 -0.75 4.35 4.04 3hlvA1 LEU 504 HB2 0.04 0.05 0.10 -0.04 1.64 1.79 3hlvA1 LEU 504 HB3 0.05 0.20 0.23 -0.04 1.64 2.09 3hlvA1 LEU 504 HG 0.02 -0.02 -0.17 -0.04 1.64 1.44 3hlvA1 LEU 504 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 3hlvA1 LEU 504 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 3hlvA1 ALA 505 H 0.03 0.56 -0.19 -0.55 8.40 8.25 3hlvA1 ALA 505 HA 0.00 -0.02 0.32 -0.75 4.34 3.88 3hlvA1 ALA 505 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3hlvA1 GLN 506 H 0.01 0.54 -0.01 -0.55 8.47 8.46 3hlvA1 GLN 506 HA 0.00 -0.03 0.38 -0.75 4.36 3.96 3hlvA1 GLN 506 HB2 0.00 0.12 0.20 -0.04 2.15 2.43 3hlvA1 GLN 506 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.97 3hlvA1 GLN 506 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 3hlvA1 GLN 506 HG3 0.01 0.14 0.13 -0.04 2.39 2.64 3hlvA1 GLN 506 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.84 3hlvA1 GLN 506 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 3hlvA1 LEU 507 H -0.01 0.64 -0.27 -0.55 8.37 8.19 3hlvA1 LEU 507 HA -0.02 0.01 0.50 -0.75 4.35 4.09 3hlvA1 LEU 507 HB2 -0.02 0.23 0.21 -0.04 1.64 2.01 3hlvA1 LEU 507 HB3 -0.04 -0.11 0.00 -0.04 1.64 1.45 3hlvA1 LEU 507 HG -0.03 0.24 0.04 -0.04 1.64 1.84 3hlvA1 LEU 507 HD13 -0.05 -0.03 0.00 -0.04 0.93 0.80 3hlvA1 LEU 507 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.71 3hlvA1 LEU 508 H -0.01 0.61 0.07 -0.55 8.37 8.49 3hlvA1 LEU 508 HA -0.02 0.00 0.54 -0.75 4.35 4.13 3hlvA1 LEU 508 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 3hlvA1 LEU 508 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.53 3hlvA1 LEU 508 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 3hlvA1 LEU 508 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3hlvA1 LEU 508 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 3hlvA1 LEU 509 H -0.03 0.61 -0.25 -0.55 8.37 8.16 3hlvA1 LEU 509 HA -0.08 0.06 0.59 -0.75 4.35 4.16 3hlvA1 LEU 509 HB2 -0.04 0.14 0.05 -0.04 1.64 1.75 3hlvA1 LEU 509 HB3 -0.10 -0.07 0.06 -0.04 1.64 1.49 3hlvA1 LEU 509 HG -0.02 0.12 -0.09 -0.04 1.64 1.61 3hlvA1 LEU 509 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3hlvA1 LEU 509 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3hlvA1 ILE 510 H -0.04 0.42 -0.32 -0.55 8.25 7.76 3hlvA1 ILE 510 HA -0.37 0.11 0.80 -0.75 4.18 3.96 3hlvA1 ILE 510 HB 0.11 0.15 0.13 -0.04 1.89 2.23 3hlvA1 ILE 510 HG12 0.25 -0.07 0.07 -0.04 1.49 1.70 3hlvA1 ILE 510 HG13 0.40 -0.06 0.15 -0.04 1.21 1.67 3hlvA1 ILE 510 HG23 0.21 0.13 -0.06 -0.04 0.93 1.17 3hlvA1 ILE 510 HD13 0.36 0.01 0.04 -0.04 0.88 1.25 3hlvA1 LEU 511 H -0.03 0.30 -0.36 -0.55 8.37 7.74 3hlvA1 LEU 511 HA 0.04 0.05 0.46 -0.75 4.35 4.15 3hlvA1 LEU 511 HB2 -0.02 0.24 0.11 -0.04 1.64 1.93 3hlvA1 LEU 511 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.59 3hlvA1 LEU 511 HG 0.01 0.18 0.10 -0.04 1.64 1.89 3hlvA1 LEU 511 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3hlvA1 LEU 511 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.84 3hlvA1 SER 512 H -0.08 0.23 -0.43 -0.55 8.46 7.62 3hlvA1 SER 512 HA 0.00 0.10 0.55 -0.75 4.49 4.40 3hlvA1 SER 512 HB2 -0.12 0.12 0.03 -0.04 3.95 3.94 3hlvA1 SER 512 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 3hlvA1 HIS 513 H -0.13 0.22 -0.26 -0.55 8.41 7.70 3hlvA1 HIS 513 HA 0.04 0.03 0.46 -0.75 4.63 4.40 3hlvA1 HIS 513 HB2 0.03 0.30 0.20 -0.04 3.26 3.75 3hlvA1 HIS 513 HB3 0.02 -0.03 0.01 -0.04 3.20 3.15 3hlvA1 HIS 513 HD2 -0.03 -0.05 -0.01 -0.04 6.97 6.83 3hlvA1 HIS 513 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 3hlvA1 ILE 514 H 0.10 0.44 -0.21 -0.55 8.25 8.02 3hlvA1 ILE 514 HA 0.02 0.01 0.34 -0.75 4.18 3.79 3hlvA1 ILE 514 HB 0.02 0.19 0.11 -0.04 1.89 2.18 3hlvA1 ILE 514 HG12 0.09 0.32 0.13 -0.04 1.49 1.99 3hlvA1 ILE 514 HG13 0.08 -0.02 -0.01 -0.04 1.21 1.22 3hlvA1 ILE 514 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3hlvA1 ILE 514 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 3hlvA1 ARG 515 H 0.03 0.42 -0.32 -0.55 8.46 8.04 3hlvA1 ARG 515 HA -0.03 0.00 0.42 -0.75 4.34 3.98 3hlvA1 ARG 515 HB2 -0.00 0.05 0.14 -0.04 1.90 2.04 3hlvA1 ARG 515 HB3 0.03 0.11 0.17 -0.04 1.80 2.07 3hlvA1 ARG 515 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 3hlvA1 ARG 515 HG3 0.01 -0.06 -0.10 -0.04 1.67 1.48 3hlvA1 ARG 515 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 3hlvA1 ARG 515 HD3 -0.02 -0.03 0.06 -0.04 3.22 3.19 3hlvA1 HIS 516 H 0.15 0.45 -0.34 -0.55 8.41 8.12 3hlvA1 HIS 516 HA 0.00 0.03 0.48 -0.75 4.63 4.39 3hlvA1 HIS 516 HB2 0.05 0.06 0.13 -0.04 3.26 3.46 3hlvA1 HIS 516 HB3 0.03 0.12 0.25 -0.04 3.20 3.56 3hlvA1 HIS 516 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 3hlvA1 HIS 516 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 3hlvA1 MET 517 H 0.08 0.58 0.05 -0.55 8.47 8.63 3hlvA1 MET 517 HA -0.12 -0.06 0.45 -0.75 4.52 4.04 3hlvA1 MET 517 HB2 -0.03 0.18 0.09 -0.04 2.15 2.34 3hlvA1 MET 517 HB3 -0.06 -0.06 -0.05 -0.04 2.03 1.82 3hlvA1 MET 517 HG2 0.00 -0.09 0.01 -0.04 2.63 2.51 3hlvA1 MET 517 HG3 0.06 0.11 0.04 -0.04 2.56 2.73 3hlvA1 MET 517 HE3 -0.03 0.02 -0.18 -0.04 2.10 1.88 3hlvA1 SER 518 H -0.09 0.55 -0.34 -0.55 8.46 8.03 3hlvA1 SER 518 HA -0.22 -0.02 0.28 -0.75 4.49 3.78 3hlvA1 SER 518 HB2 -0.20 -0.09 -0.07 -0.04 3.95 3.55 3hlvA1 SER 518 HB3 -0.12 0.12 0.13 -0.04 3.93 4.03 3hlvA1 ASN 519 H -0.12 0.57 -0.14 -0.55 8.53 8.29 3hlvA1 ASN 519 HA -0.13 0.04 0.47 -0.75 4.76 4.40 3hlvA1 ASN 519 HB2 -0.15 0.29 0.33 -0.04 2.88 3.31 3hlvA1 ASN 519 HB3 -0.09 -0.09 0.02 -0.04 2.79 2.60 3hlvA1 ASN 519 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.94 3hlvA1 ASN 519 HD22 0.02 -0.07 0.03 -0.04 7.74 7.67 3hlvA1 LYS 520 H -0.22 0.60 -0.03 -0.55 8.42 8.22 3hlvA1 LYS 520 HA -0.09 0.03 0.47 -0.75 4.32 3.97 3hlvA1 LYS 520 HB2 -0.19 0.08 0.12 -0.04 1.87 1.85 3hlvA1 LYS 520 HB3 -0.09 -0.08 -0.02 -0.04 1.79 1.56 3hlvA1 LYS 520 HG2 -0.41 0.04 0.01 -0.04 1.46 1.06 3hlvA1 LYS 520 HG3 -0.55 -0.03 -0.09 -0.04 1.46 0.76 3hlvA1 LYS 520 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.54 3hlvA1 LYS 520 HD3 -0.07 -0.04 0.03 -0.04 1.68 1.56 3hlvA1 LYS 520 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 3hlvA1 LYS 520 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3hlvA1 GLY 521 H -0.13 0.76 -0.13 -0.55 8.43 8.39 3hlvA1 GLY 521 HA2 -0.01 -0.03 0.55 -0.51 4.01 4.01 3hlvA1 GLY 521 HA3 -0.11 0.11 0.32 -0.51 4.01 3.82 3hlvA1 MET 522 H -0.14 0.45 -0.39 -0.55 8.47 7.84 3hlvA1 MET 522 HA -0.07 0.01 0.55 -0.75 4.52 4.26 3hlvA1 MET 522 HB2 -0.34 0.23 0.18 -0.04 2.15 2.18 3hlvA1 MET 522 HB3 -0.17 0.14 0.07 -0.04 2.03 2.03 3hlvA1 MET 522 HG2 -0.52 0.06 0.05 -0.04 2.63 2.18 3hlvA1 MET 522 HG3 -0.10 -0.08 0.11 -0.04 2.56 2.46 3hlvA1 MET 522 HE3 -0.91 0.01 -0.02 -0.04 2.10 1.14 3hlvA1 GLU 523 H 0.00 0.28 -0.25 -0.55 8.60 8.09 3hlvA1 GLU 523 HA 0.13 0.18 0.85 -0.75 4.29 4.69 3hlvA1 GLU 523 HB2 0.07 -0.04 0.07 -0.04 2.09 2.14 3hlvA1 GLU 523 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 3hlvA1 GLU 523 HG2 -0.01 0.12 0.17 -0.04 2.34 2.57 3hlvA1 GLU 523 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 3hlvA1 HIS 524 H 0.13 0.34 -0.10 -0.55 8.41 8.23 3hlvA1 HIS 524 HA 0.02 0.09 0.61 -0.75 4.63 4.60 3hlvA1 HIS 524 HB2 0.00 0.08 0.13 -0.04 3.26 3.43 3hlvA1 HIS 524 HB3 0.01 0.07 0.18 -0.04 3.20 3.41 3hlvA1 HIS 524 HD2 0.02 0.05 -0.08 -0.04 6.97 6.91 3hlvA1 HIS 524 HE1 -0.00 -0.06 -0.18 -0.04 7.75 7.46 3hlvA1 LEU 525 H 0.10 0.70 -0.03 -0.55 8.37 8.60 3hlvA1 LEU 525 HA 0.08 -0.03 0.38 -0.75 4.35 4.02 3hlvA1 LEU 525 HB2 0.04 0.16 0.18 -0.04 1.64 1.98 3hlvA1 LEU 525 HB3 0.12 0.08 0.10 -0.04 1.64 1.91 3hlvA1 LEU 525 HG 0.19 0.01 -0.11 -0.04 1.64 1.69 3hlvA1 LEU 525 HD13 0.08 -0.03 0.04 -0.04 0.93 0.97 3hlvA1 LEU 525 HD23 0.34 -0.00 -0.03 -0.04 0.89 1.16 3hlvA1 TYR 526 H 0.23 0.21 -0.76 -0.55 8.29 7.42 3hlvA1 TYR 526 HA 0.07 0.01 0.32 -0.75 4.56 4.21 3hlvA1 TYR 526 HB2 0.06 0.26 0.14 -0.04 3.06 3.48 3hlvA1 TYR 526 HB3 0.04 0.05 0.06 -0.04 2.98 3.10 3hlvA1 TYR 526 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 3hlvA1 TYR 526 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 3hlvA1 SER 527 H 0.12 0.44 -0.21 -0.55 8.46 8.26 3hlvA1 SER 527 HA -0.10 0.02 0.50 -0.75 4.49 4.16 3hlvA1 SER 527 HB2 -0.04 -0.07 0.08 -0.04 3.95 3.88 3hlvA1 SER 527 HB3 0.01 0.13 0.17 -0.04 3.93 4.21 3hlvA1 MET 528 H 0.13 0.66 -0.19 -0.55 8.47 8.52 3hlvA1 MET 528 HA 0.04 0.01 0.53 -0.75 4.52 4.35 3hlvA1 MET 528 HB2 0.18 0.17 0.09 -0.04 2.15 2.55 3hlvA1 MET 528 HB3 0.07 -0.02 -0.03 -0.04 2.03 2.01 3hlvA1 MET 528 HG2 0.16 -0.04 -0.07 -0.04 2.63 2.65 3hlvA1 MET 528 HG3 0.08 -0.08 -0.03 -0.04 2.56 2.48 3hlvA1 MET 528 HE3 0.01 0.01 -0.05 -0.04 2.10 2.02 3hlvA1 LYS 529 H 0.04 0.51 -0.07 -0.55 8.42 8.35 3hlvA1 LYS 529 HA 0.01 -0.03 0.35 -0.75 4.32 3.90 3hlvA1 LYS 529 HB2 0.02 -0.05 0.08 -0.04 1.87 1.87 3hlvA1 LYS 529 HB3 0.06 0.00 0.11 -0.04 1.79 1.92 3hlvA1 LYS 529 HG2 0.11 -0.02 0.09 -0.04 1.46 1.60 3hlvA1 LYS 529 HG3 -0.19 0.16 0.02 -0.04 1.46 1.42 3hlvA1 LYS 529 HD2 0.07 -0.07 -0.03 -0.04 1.69 1.63 3hlvA1 LYS 529 HD3 0.26 -0.01 -0.02 -0.04 1.68 1.87 3hlvA1 LYS 529 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 3hlvA1 LYS 529 HE3 -0.35 0.04 -0.03 -0.04 2.99 2.60 3hlvA1 CYS 530 H -0.14 0.31 -0.48 -0.55 8.50 7.64 3hlvA1 CYS 530 HA -0.11 0.04 0.35 -0.75 4.58 4.10 3hlvA1 CYS 530 HB2 -0.18 -0.05 0.10 -0.04 2.97 2.79 3hlvA1 CYS 530 HB3 -0.36 0.17 0.16 -0.04 2.97 2.90 3hlvA1 LYS 531 H -0.05 0.40 -0.03 -0.55 8.42 8.18 3hlvA1 LYS 531 HA -0.03 0.12 0.78 -0.75 4.32 4.44 3hlvA1 LYS 531 HB2 -0.02 -0.05 0.18 -0.04 1.87 1.94 3hlvA1 LYS 531 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.79 3hlvA1 LYS 531 HG2 -0.02 0.28 0.10 -0.04 1.46 1.78 3hlvA1 LYS 531 HG3 -0.01 -0.11 -0.02 -0.04 1.46 1.28 3hlvA1 LYS 531 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.54 3hlvA1 LYS 531 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.57 3hlvA1 LYS 531 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 3hlvA1 LYS 531 HE3 -0.04 0.28 0.11 -0.04 2.99 3.30 3hlvA1 ASN 532 H -0.02 0.35 -0.89 -0.55 8.53 7.42 3hlvA1 ASN 532 HA -0.00 0.03 0.30 -0.75 4.76 4.33 3hlvA1 ASN 532 HB2 -0.01 0.10 -0.15 -0.04 2.88 2.78 3hlvA1 ASN 532 HB3 -0.01 -0.01 -0.06 -0.04 2.79 2.67 3hlvA1 ASN 532 HD21 0.00 -0.06 -0.09 -0.04 7.03 6.84 3hlvA1 ASN 532 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.66 3hlvA1 VAL 533 H 0.01 0.18 -0.04 -0.55 8.24 7.84 3hlvA1 VAL 533 HA 0.01 0.15 0.55 -0.75 4.13 4.08 3hlvA1 VAL 533 HB 0.01 0.11 -0.03 -0.04 2.12 2.17 3hlvA1 VAL 533 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 3hlvA1 VAL 533 HG23 0.01 -0.05 0.02 -0.04 0.95 0.88 3hlvA1 VAL 534 H 0.01 0.15 -0.06 -0.55 8.24 7.79 3hlvA1 VAL 534 HA 0.01 0.17 0.46 -0.75 4.13 4.02 3hlvA1 VAL 534 HB 0.01 0.03 -0.15 -0.04 2.12 1.98 3hlvA1 VAL 534 HG13 0.01 -0.02 -0.37 -0.04 0.97 0.55 3hlvA1 VAL 534 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 3hlvA1 PRO 535 HA 0.01 0.08 0.53 -0.51 4.44 4.55 3hlvA1 PRO 535 HB2 0.01 0.03 -0.08 -0.04 2.28 2.21 3hlvA1 PRO 535 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 3hlvA1 PRO 535 HG2 0.01 -0.01 0.11 -0.04 2.03 2.11 3hlvA1 PRO 535 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 3hlvA1 PRO 535 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 3hlvA1 PRO 535 HD3 0.01 0.16 0.04 -0.04 3.65 3.82 3hlvA1 LEU 536 H 0.02 0.15 0.18 -0.55 8.37 8.17 3hlvA1 LEU 536 HA 0.01 0.12 0.77 -0.75 4.35 4.50 3hlvA1 LEU 536 HB2 0.01 0.09 0.00 -0.04 1.64 1.70 3hlvA1 LEU 536 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 3hlvA1 LEU 536 HG 0.03 0.05 -0.01 -0.04 1.64 1.68 3hlvA1 LEU 536 HD13 0.03 -0.01 0.09 -0.04 0.93 1.00 3hlvA1 LEU 536 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 3hlvA1 SER 537 H -0.00 0.13 0.13 -0.55 8.46 8.17 3hlvA1 SER 537 HA -0.00 0.15 0.42 -0.75 4.49 4.31 3hlvA1 SER 537 HB2 -0.01 0.15 0.18 -0.04 3.95 4.22 3hlvA1 SER 537 HB3 -0.03 -0.20 0.09 -0.04 3.93 3.75 3hlvA1 ASP 538 H -0.02 0.16 0.20 -0.55 8.40 8.20 3hlvA1 ASP 538 HA -0.01 0.22 0.61 -0.75 4.63 4.70 3hlvA1 ASP 538 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 3hlvA1 ASP 538 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 3hlvA1 LEU 539 H -0.04 0.07 0.05 -0.55 8.37 7.91 3hlvA1 LEU 539 HA -0.07 0.15 0.43 -0.75 4.35 4.10 3hlvA1 LEU 539 HB2 -0.05 -0.00 0.13 -0.04 1.64 1.68 3hlvA1 LEU 539 HB3 -0.09 0.01 0.02 -0.04 1.64 1.53 3hlvA1 LEU 539 HG -0.05 0.03 0.01 -0.04 1.64 1.59 3hlvA1 LEU 539 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.77 3hlvA1 LEU 539 HD23 -0.14 0.01 -0.00 -0.04 0.89 0.72 3hlvA1 LEU 540 H -0.08 -0.03 -0.41 -0.55 8.37 7.30 3hlvA1 LEU 540 HA -0.32 0.12 0.32 -0.75 4.35 3.72 3hlvA1 LEU 540 HB2 -0.08 -0.07 0.06 -0.04 1.64 1.51 3hlvA1 LEU 540 HB3 -0.05 0.08 -0.04 -0.04 1.64 1.60 3hlvA1 LEU 540 HG 0.00 0.02 -0.04 -0.04 1.64 1.57 3hlvA1 LEU 540 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.76 3hlvA1 LEU 540 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 3hlvA1 LEU 541 H -0.04 0.33 -0.39 -0.55 8.37 7.72 3hlvA1 LEU 541 HA 0.03 0.04 0.39 -0.75 4.35 4.05 3hlvA1 LEU 541 HB2 -0.01 0.09 0.19 -0.04 1.64 1.88 3hlvA1 LEU 541 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 3hlvA1 LEU 541 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 3hlvA1 LEU 541 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 3hlvA1 LEU 541 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 3hlvA1 GLU 542 H -0.05 0.44 -0.24 -0.55 8.60 8.21 3hlvA1 GLU 542 HA -0.00 0.01 0.35 -0.75 4.29 3.90 3hlvA1 GLU 542 HB2 -0.05 0.09 0.22 -0.04 2.09 2.30 3hlvA1 GLU 542 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 3hlvA1 GLU 542 HG2 0.00 -0.01 0.04 -0.04 2.34 2.32 3hlvA1 GLU 542 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3hlvA1 MET 543 H -0.22 0.55 -0.18 -0.55 8.47 8.08 3hlvA1 MET 543 HA -0.23 0.00 0.36 -0.75 4.52 3.90 3hlvA1 MET 543 HB2 -0.75 0.07 0.17 -0.04 2.15 1.60 3hlvA1 MET 543 HB3 -1.31 0.01 -0.01 -0.04 2.03 0.67 3hlvA1 MET 543 HG2 -2.56 -0.06 -0.01 -0.04 2.63 -0.04 3hlvA1 MET 543 HG3 -1.86 0.03 0.10 -0.04 2.56 0.79 3hlvA1 MET 543 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.91 3hlvA1 LEU 544 H -0.03 0.45 -0.30 -0.55 8.37 7.94 3hlvA1 LEU 544 HA 0.33 0.05 0.50 -0.75 4.35 4.48 3hlvA1 LEU 544 HB2 0.22 -0.07 0.05 -0.04 1.64 1.81 3hlvA1 LEU 544 HB3 0.10 0.12 0.19 -0.04 1.64 2.01 3hlvA1 LEU 544 HG 0.19 0.01 -0.23 -0.04 1.64 1.57 3hlvA1 LEU 544 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 3hlvA1 LEU 544 HD23 0.26 -0.03 -0.09 -0.04 0.89 0.99 3hlvA1 ASP 545 H 0.06 0.74 0.10 -0.55 8.40 8.76 3hlvA1 ASP 545 HA 0.01 -0.03 0.49 -0.75 4.63 4.35 3hlvA1 ASP 545 HB2 0.04 0.08 0.12 -0.04 2.71 2.91 3hlvA1 ASP 545 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70 3hlvA1 ALA 546 H 0.10 0.37 -0.58 -0.55 8.40 7.74 3hlvA1 ALA 546 HA 0.05 0.03 0.34 -0.75 4.34 4.01 3hlvA1 ALA 546 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 3hlvA1 HIS 547 H 0.22 0.35 -0.24 -0.55 8.41 8.19 3hlvA1 HIS 547 HA 0.03 0.09 0.59 -0.75 4.63 4.58 3hlvA1 HIS 547 HB2 0.04 0.16 0.17 -0.04 3.26 3.60 3hlvA1 HIS 547 HB3 -0.02 -0.08 0.06 -0.04 3.20 3.12 3hlvA1 HIS 547 HD2 0.32 0.14 0.12 -0.04 6.97 7.51 3hlvA1 HIS 547 HE1 -0.08 -0.02 0.05 -0.04 7.75 7.66 3hlvA1 ARG 548 H 0.01 0.24 -0.58 -0.55 8.46 7.58 3hlvA1 ARG 548 HA -0.03 0.17 0.62 -0.75 4.34 4.35 3hlvA1 ARG 548 HB2 -0.15 -0.04 0.04 -0.04 1.90 1.70 3hlvA1 ARG 548 HB3 -0.27 0.01 -0.19 -0.04 1.80 1.31 3hlvA1 ARG 548 HG2 -0.58 -0.04 -0.02 -0.04 1.67 0.99 3hlvA1 ARG 548 HG3 -0.11 0.10 0.12 -0.04 1.67 1.74 3hlvA1 ARG 548 HD2 0.05 -0.06 0.03 -0.04 3.22 3.20 3hlvA1 ARG 548 HD3 -0.00 0.05 0.06 -0.04 3.22 3.28