============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 6 0.900 46.647 2.355 26.649 -99.200 -91.000 PHE 11 1.000 53.053 12.525 28.908 -99.200 -91.000 PHE 14 1.000 61.962 14.008 41.243 -99.200 -91.000 TRP 24 1.040 62.918 25.837 51.077 -99.200 -91.000 TRP6 24 1.020 62.524 27.917 52.136 -99.200 -91.000 HIS 26 0.900 72.601 30.082 48.416 -99.200 -91.000 PHE 33 1.000 63.370 18.756 41.631 -99.200 -91.000 HIS 40 0.900 70.862 12.430 44.353 -99.200 -91.000 TYR 44 0.840 73.228 7.458 42.628 -99.200 -91.000 PHE 54 1.000 63.179 11.577 37.861 -99.200 -91.000 PHE 59 1.000 67.613 7.752 52.029 -99.200 -91.000 PHE 61 1.000 65.683 17.838 48.273 -99.200 -91.000 PHE 82 1.000 64.452 7.623 29.456 -99.200 -91.000 TYR 83 0.840 68.098 0.761 33.574 -99.200 -91.000 PHE 85 1.000 70.788 1.332 28.529 -99.200 -91.000 HIS 88 0.900 77.145 2.560 25.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6mB1 ALA 317 HA -0.00 -0.10 0.21 -0.75 4.34 3.70 3d6mB1 ALA 317 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.37 3d6mB1 ILE 318 H -0.00 0.07 0.12 -0.55 8.25 7.89 3d6mB1 ILE 318 HA -0.01 0.21 0.92 -0.75 4.18 4.55 3d6mB1 ILE 318 HB -0.01 0.02 0.02 -0.04 1.89 1.88 3d6mB1 ILE 318 HG12 -0.00 -0.02 0.07 -0.04 1.49 1.49 3d6mB1 ILE 318 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.12 3d6mB1 ILE 318 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 3d6mB1 ILE 318 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 3d6mB1 ARG 319 H -0.01 0.27 0.18 -0.55 8.46 8.35 3d6mB1 ARG 319 HA -0.01 0.12 0.79 -0.75 4.34 4.49 3d6mB1 ARG 319 HB2 -0.01 0.03 -0.24 -0.04 1.90 1.64 3d6mB1 ARG 319 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.68 3d6mB1 ARG 319 HG2 -0.02 0.05 0.06 -0.04 1.67 1.72 3d6mB1 ARG 319 HG3 -0.01 0.00 0.07 -0.04 1.67 1.69 3d6mB1 ARG 319 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 3d6mB1 ARG 319 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 3d6mB1 LYS 320 H -0.03 0.12 0.13 -0.55 8.42 8.09 3d6mB1 LYS 320 HA -0.03 0.10 0.63 -0.75 4.32 4.26 3d6mB1 LYS 320 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 3d6mB1 LYS 320 HB3 -0.08 0.03 -0.04 -0.04 1.79 1.66 3d6mB1 LYS 320 HG2 -0.03 0.03 -0.02 -0.04 1.46 1.40 3d6mB1 LYS 320 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 3d6mB1 LYS 320 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 3d6mB1 LYS 320 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 3d6mB1 LYS 320 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3d6mB1 LYS 320 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3d6mB1 ALA 321 H -0.04 0.24 0.19 -0.55 8.40 8.25 3d6mB1 ALA 321 HA -0.08 0.12 0.69 -0.75 4.34 4.31 3d6mB1 ALA 321 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 3d6mB1 HIS 322 H -0.02 0.12 0.06 -0.55 8.41 8.02 3d6mB1 HIS 322 HA 0.02 0.02 0.50 -0.75 4.63 4.42 3d6mB1 HIS 322 HB2 0.02 -0.00 -0.02 -0.04 3.26 3.22 3d6mB1 HIS 322 HB3 0.03 0.04 -0.07 -0.04 3.20 3.16 3d6mB1 HIS 322 HD2 0.01 0.00 0.04 -0.04 6.97 6.97 3d6mB1 HIS 322 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 3d6mB1 ILE 323 H 0.10 0.09 0.18 -0.55 8.25 8.07 3d6mB1 ILE 323 HA 0.07 0.13 0.44 -0.75 4.18 4.06 3d6mB1 ILE 323 HB 0.04 0.02 0.14 -0.04 1.89 2.06 3d6mB1 ILE 323 HG12 0.06 -0.00 -0.05 -0.04 1.49 1.45 3d6mB1 ILE 323 HG13 0.05 0.03 0.09 -0.04 1.21 1.33 3d6mB1 ILE 323 HG23 0.06 -0.00 0.03 -0.04 0.93 0.97 3d6mB1 ILE 323 HD13 0.03 -0.00 0.02 -0.04 0.88 0.88 3d6mB1 GLU 324 H 0.12 0.09 -0.11 -0.55 8.60 8.15 3d6mB1 GLU 324 HA 0.26 0.21 0.89 -0.75 4.29 4.90 3d6mB1 GLU 324 HB2 0.06 0.03 -0.11 -0.04 2.09 2.03 3d6mB1 GLU 324 HB3 0.06 -0.04 0.09 -0.04 1.99 2.06 3d6mB1 GLU 324 HG2 0.12 -0.03 -0.27 -0.04 2.34 2.12 3d6mB1 GLU 324 HG3 0.08 0.04 -0.05 -0.04 2.34 2.37 3d6mB1 LYS 325 H 0.20 0.41 0.11 -0.55 8.42 8.58 3d6mB1 LYS 325 HA 0.07 0.08 0.58 -0.75 4.32 4.30 3d6mB1 LYS 325 HB2 0.04 0.03 -0.31 -0.04 1.87 1.59 3d6mB1 LYS 325 HB3 0.03 0.04 -0.11 -0.04 1.79 1.71 3d6mB1 LYS 325 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 3d6mB1 LYS 325 HG3 -0.06 0.07 0.19 -0.04 1.46 1.63 3d6mB1 LYS 325 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 3d6mB1 LYS 325 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 3d6mB1 LYS 325 HE2 0.13 -0.02 0.01 -0.04 2.99 3.06 3d6mB1 LYS 325 HE3 0.06 0.03 -0.05 -0.04 2.99 3.00 3d6mB1 ASP 326 H 0.00 0.62 0.15 -0.55 8.40 8.62 3d6mB1 ASP 326 HA -0.05 -0.05 0.20 -0.75 4.63 3.98 3d6mB1 ASP 326 HB2 -0.20 0.17 0.10 -0.04 2.71 2.74 3d6mB1 ASP 326 HB3 -0.15 -0.04 0.16 -0.04 2.70 2.64 3d6mB1 PHE 327 H 0.19 -0.00 -0.28 -0.55 8.34 7.69 3d6mB1 PHE 327 HA 0.02 0.24 0.89 -0.75 4.62 5.01 3d6mB1 PHE 327 HB2 0.01 -0.05 0.00 -0.04 3.15 3.07 3d6mB1 PHE 327 HB3 0.03 0.07 -0.09 -0.04 3.06 3.03 3d6mB1 PHE 327 HD2 0.02 -0.06 -0.10 -0.04 7.28 7.10 3d6mB1 PHE 327 HE2 0.01 -0.01 0.02 -0.04 7.38 7.37 3d6mB1 PHE 327 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 3d6mB1 ILE 328 H 0.23 0.32 0.14 -0.55 8.25 8.38 3d6mB1 ILE 328 HA 0.16 0.13 0.30 -0.75 4.18 4.02 3d6mB1 ILE 328 HB 0.12 -0.01 0.07 -0.04 1.89 2.02 3d6mB1 ILE 328 HG12 0.36 0.01 -0.30 -0.04 1.49 1.51 3d6mB1 ILE 328 HG13 0.16 0.05 0.02 -0.04 1.21 1.40 3d6mB1 ILE 328 HG23 0.21 -0.01 -0.04 -0.04 0.93 1.05 3d6mB1 ILE 328 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.84 3d6mB1 ALA 329 H 0.13 0.55 0.17 -0.55 8.40 8.71 3d6mB1 ALA 329 HA 0.17 0.20 0.97 -0.75 4.34 4.93 3d6mB1 ALA 329 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 3d6mB1 PHE 330 H 0.16 0.25 0.08 -0.55 8.34 8.27 3d6mB1 PHE 330 HA -0.09 0.23 0.89 -0.75 4.62 4.90 3d6mB1 PHE 330 HB2 -0.54 -0.03 -0.18 -0.04 3.15 2.35 3d6mB1 PHE 330 HB3 -0.28 -0.02 0.09 -0.04 3.06 2.81 3d6mB1 PHE 330 HD2 -0.55 0.05 -0.19 -0.04 7.28 6.55 3d6mB1 PHE 330 HE2 -0.03 0.01 -0.26 -0.04 7.38 7.06 3d6mB1 PHE 330 HZ 0.15 0.07 -0.08 -0.04 7.32 7.41 3d6mB1 CYS 331 H -0.05 0.77 0.27 -0.55 8.50 8.95 3d6mB1 CYS 331 HA -0.35 0.12 0.86 -0.75 4.58 4.46 3d6mB1 CYS 331 HB2 -0.19 0.14 0.11 -0.04 2.97 3.00 3d6mB1 CYS 331 HB3 -0.24 -0.06 0.09 -0.04 2.97 2.72 3d6mB1 SER 332 H -0.59 0.13 0.14 -0.55 8.46 7.59 3d6mB1 SER 332 HA -1.97 0.09 0.23 -0.75 4.49 2.08 3d6mB1 SER 332 HB2 -0.43 -0.05 0.07 -0.04 3.95 3.50 3d6mB1 SER 332 HB3 -0.71 -0.02 0.07 -0.04 3.93 3.22 3d6mB1 SER 333 H -0.38 0.12 -0.23 -0.55 8.46 7.42 3d6mB1 SER 333 HA -0.28 0.09 0.19 -0.75 4.49 3.74 3d6mB1 SER 333 HB2 -0.16 -0.04 -0.01 -0.04 3.95 3.70 3d6mB1 SER 333 HB3 -0.23 0.06 -0.24 -0.04 3.93 3.48 3d6mB1 THR 334 H -0.12 0.03 0.11 -0.55 8.28 7.76 3d6mB1 THR 334 HA -0.08 0.10 0.66 -0.75 4.39 4.31 3d6mB1 THR 334 HB -0.04 0.06 0.07 -0.04 4.32 4.37 3d6mB1 THR 334 HG23 -0.04 0.05 0.02 -0.04 1.22 1.21 3d6mB1 PRO 335 HA -0.07 -0.01 0.43 -0.51 4.44 4.28 3d6mB1 PRO 335 HB2 -0.04 0.04 0.04 -0.04 2.28 2.28 3d6mB1 PRO 335 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 3d6mB1 PRO 335 HG2 -0.03 0.04 0.08 -0.04 2.03 2.07 3d6mB1 PRO 335 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 3d6mB1 PRO 335 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 3d6mB1 PRO 335 HD3 -0.05 0.15 0.21 -0.04 3.65 3.91 3d6mB1 ASP 336 H -0.06 0.10 0.14 -0.55 8.40 8.04 3d6mB1 ASP 336 HA -0.05 -0.03 0.34 -0.75 4.63 4.14 3d6mB1 ASP 336 HB2 -0.04 0.32 0.34 -0.04 2.71 3.29 3d6mB1 ASP 336 HB3 -0.04 -0.04 0.14 -0.04 2.70 2.72 3d6mB1 ASN 337 H -0.09 0.37 -0.23 -0.55 8.53 8.04 3d6mB1 ASN 337 HA -0.08 0.14 0.78 -0.75 4.76 4.85 3d6mB1 ASN 337 HB2 -0.08 0.05 -0.01 -0.04 2.88 2.80 3d6mB1 ASN 337 HB3 -0.06 0.00 0.04 -0.04 2.79 2.74 3d6mB1 ASN 337 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 3d6mB1 ASN 337 HD22 -0.04 -0.10 -0.11 -0.04 7.74 7.45 3d6mB1 VAL 338 H -0.14 0.11 0.15 -0.55 8.24 7.81 3d6mB1 VAL 338 HA -0.27 0.06 0.44 -0.75 4.13 3.61 3d6mB1 VAL 338 HB -0.76 0.05 0.05 -0.04 2.12 1.42 3d6mB1 VAL 338 HG13 -0.27 0.00 0.04 -0.04 0.97 0.70 3d6mB1 VAL 338 HG23 -0.42 0.01 -0.03 -0.04 0.95 0.46 3d6mB1 SER 339 H -0.39 0.20 0.19 -0.55 8.46 7.91 3d6mB1 SER 339 HA -0.24 0.21 0.63 -0.75 4.49 4.34 3d6mB1 SER 339 HB2 -0.20 -0.02 0.01 -0.04 3.95 3.69 3d6mB1 SER 339 HB3 -0.15 -0.05 -0.00 -0.04 3.93 3.68 3d6mB1 TRP 340 H 0.15 0.15 0.10 -0.55 7.97 7.83 3d6mB1 TRP 340 HA 0.01 0.21 0.74 -0.75 4.62 4.82 3d6mB1 TRP 340 HB2 0.07 -0.02 0.04 -0.04 3.23 3.28 3d6mB1 TRP 340 HB3 0.05 0.02 -0.05 -0.04 3.23 3.21 3d6mB1 TRP 340 HD1 0.01 0.03 -0.37 -0.04 7.22 6.85 3d6mB1 TRP 340 HE1 -0.01 0.35 -0.19 -0.04 10.20 10.32 3d6mB1 TRP 340 HE3 0.01 -0.03 -0.01 -0.04 7.59 7.52 3d6mB1 TRP 340 HZ2 -0.01 0.04 0.04 -0.04 7.44 7.47 3d6mB1 TRP 340 HZ3 -0.01 -0.00 0.00 -0.04 7.13 7.08 3d6mB1 TRP 340 HH2 -0.01 0.01 0.02 -0.04 7.19 7.18 3d6mB1 ARG 341 H 0.25 0.31 0.14 -0.55 8.46 8.61 3d6mB1 ARG 341 HA 0.17 0.01 0.76 -0.75 4.34 4.53 3d6mB1 ARG 341 HB2 0.07 -0.01 -0.12 -0.04 1.90 1.80 3d6mB1 ARG 341 HB3 0.07 0.04 0.05 -0.04 1.80 1.91 3d6mB1 ARG 341 HG2 0.08 0.06 -0.50 -0.04 1.67 1.27 3d6mB1 ARG 341 HG3 0.09 -0.11 -0.29 -0.04 1.67 1.31 3d6mB1 ARG 341 HD2 0.04 0.05 -0.11 -0.04 3.22 3.16 3d6mB1 ARG 341 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 3d6mB1 HIS 342 H 0.23 0.53 0.08 -0.55 8.41 8.71 3d6mB1 HIS 342 HA 0.08 0.19 0.73 -0.75 4.63 4.87 3d6mB1 HIS 342 HB2 0.06 0.06 0.09 -0.04 3.26 3.44 3d6mB1 HIS 342 HB3 0.05 -0.05 0.14 -0.04 3.20 3.30 3d6mB1 HIS 342 HD2 0.01 0.05 0.02 -0.04 6.97 7.01 3d6mB1 HIS 342 HE1 0.01 0.07 0.01 -0.04 7.75 7.80 3d6mB1 PRO 343 HA 0.04 0.10 0.29 -0.51 4.44 4.35 3d6mB1 PRO 343 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 3d6mB1 PRO 343 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 3d6mB1 PRO 343 HG2 -0.23 -0.01 0.09 -0.04 2.03 1.84 3d6mB1 PRO 343 HG3 -0.14 0.08 0.10 -0.04 2.03 2.02 3d6mB1 PRO 343 HD2 -0.80 0.05 0.28 -0.04 3.68 3.16 3d6mB1 PRO 343 HD3 -0.14 0.25 0.26 -0.04 3.65 3.98 3d6mB1 THR 344 H 0.55 -0.07 -0.27 -0.55 8.28 7.95 3d6mB1 THR 344 HA 0.10 0.29 1.03 -0.75 4.39 5.06 3d6mB1 THR 344 HB 0.07 0.04 0.06 -0.04 4.32 4.45 3d6mB1 THR 344 HG23 0.09 0.01 -0.12 -0.04 1.22 1.15 3d6mB1 MET 345 H 0.34 -0.09 -0.04 -0.55 8.47 8.14 3d6mB1 MET 345 HA -0.03 0.20 0.69 -0.75 4.52 4.63 3d6mB1 MET 345 HB2 -0.28 -0.03 0.06 -0.04 2.15 1.85 3d6mB1 MET 345 HB3 -0.12 0.03 0.08 -0.04 2.03 1.99 3d6mB1 MET 345 HG2 -0.55 -0.10 -0.04 -0.04 2.63 1.90 3d6mB1 MET 345 HG3 -0.46 0.02 0.01 -0.04 2.56 2.08 3d6mB1 MET 345 HE3 -0.04 0.05 -0.20 -0.04 2.10 1.86 3d6mB1 GLY 346 H 0.14 0.32 -0.16 -0.55 8.43 8.18 3d6mB1 GLY 346 HA2 0.08 0.06 0.24 -0.51 4.01 3.87 3d6mB1 GLY 346 HA3 0.06 0.14 0.58 -0.51 4.01 4.28 3d6mB1 SER 347 H 0.07 0.14 0.15 -0.55 8.46 8.28 3d6mB1 SER 347 HA 0.14 0.08 0.73 -0.75 4.49 4.68 3d6mB1 SER 347 HB2 0.10 -0.08 0.17 -0.04 3.95 4.10 3d6mB1 SER 347 HB3 0.12 0.03 0.11 -0.04 3.93 4.15 3d6mB1 VAL 348 H 0.22 0.49 0.29 -0.55 8.24 8.69 3d6mB1 VAL 348 HA 0.15 0.11 0.31 -0.75 4.13 3.94 3d6mB1 VAL 348 HB 0.22 0.00 0.08 -0.04 2.12 2.37 3d6mB1 VAL 348 HG13 0.37 0.09 0.10 -0.04 0.97 1.50 3d6mB1 VAL 348 HG23 0.27 0.00 -0.05 -0.04 0.95 1.13 3d6mB1 PHE 349 H 0.31 0.12 -0.04 -0.55 8.34 8.17 3d6mB1 PHE 349 HA 0.26 0.15 0.40 -0.75 4.62 4.68 3d6mB1 PHE 349 HB2 -0.16 0.13 0.12 -0.04 3.15 3.20 3d6mB1 PHE 349 HB3 -0.06 -0.09 0.09 -0.04 3.06 2.96 3d6mB1 PHE 349 HD2 -0.22 0.01 -0.07 -0.04 7.28 6.97 3d6mB1 PHE 349 HE2 -0.94 0.04 -0.14 -0.04 7.38 6.30 3d6mB1 PHE 349 HZ -0.97 0.04 -0.26 -0.04 7.32 6.10 3d6mB1 ILE 350 H 0.11 0.05 -0.30 -0.55 8.25 7.57 3d6mB1 ILE 350 HA -0.28 0.06 0.33 -0.75 4.18 3.54 3d6mB1 ILE 350 HB 0.04 0.05 0.15 -0.04 1.89 2.08 3d6mB1 ILE 350 HG12 0.13 -0.09 0.03 -0.04 1.49 1.51 3d6mB1 ILE 350 HG13 0.05 0.02 0.04 -0.04 1.21 1.29 3d6mB1 ILE 350 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 3d6mB1 ILE 350 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 3d6mB1 GLY 351 H 0.04 0.56 -0.09 -0.55 8.43 8.39 3d6mB1 GLY 351 HA2 0.01 0.01 0.38 -0.51 4.01 3.91 3d6mB1 GLY 351 HA3 0.03 0.12 0.28 -0.51 4.01 3.93 3d6mB1 ARG 352 H 0.07 0.58 -0.14 -0.55 8.46 8.42 3d6mB1 ARG 352 HA 0.11 0.00 0.43 -0.75 4.34 4.13 3d6mB1 ARG 352 HB2 0.06 0.12 0.14 -0.04 1.90 2.18 3d6mB1 ARG 352 HB3 0.19 0.04 0.09 -0.04 1.80 2.09 3d6mB1 ARG 352 HG2 -0.18 0.08 -0.02 -0.04 1.67 1.51 3d6mB1 ARG 352 HG3 0.12 -0.08 -0.00 -0.04 1.67 1.67 3d6mB1 ARG 352 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 3d6mB1 ARG 352 HD3 0.09 -0.07 0.04 -0.04 3.22 3.24 3d6mB1 LEU 353 H -0.13 0.61 -0.15 -0.55 8.37 8.15 3d6mB1 LEU 353 HA 0.06 -0.00 0.42 -0.75 4.35 4.07 3d6mB1 LEU 353 HB2 -0.64 0.04 0.08 -0.04 1.64 1.07 3d6mB1 LEU 353 HB3 -0.29 0.11 0.17 -0.04 1.64 1.59 3d6mB1 LEU 353 HG 0.01 -0.02 -0.22 -0.04 1.64 1.37 3d6mB1 LEU 353 HD13 0.23 -0.02 -0.02 -0.04 0.93 1.08 3d6mB1 LEU 353 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.57 3d6mB1 ILE 354 H -0.01 0.61 -0.08 -0.55 8.25 8.22 3d6mB1 ILE 354 HA 0.04 -0.02 0.42 -0.75 4.18 3.86 3d6mB1 ILE 354 HB 0.01 0.14 0.18 -0.04 1.89 2.18 3d6mB1 ILE 354 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 3d6mB1 ILE 354 HG13 -0.02 0.05 0.09 -0.04 1.21 1.29 3d6mB1 ILE 354 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 3d6mB1 ILE 354 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 3d6mB1 GLU 355 H 0.06 0.56 -0.10 -0.55 8.60 8.58 3d6mB1 GLU 355 HA -0.01 -0.01 0.37 -0.75 4.29 3.89 3d6mB1 GLU 355 HB2 0.07 0.11 0.17 -0.04 2.09 2.40 3d6mB1 GLU 355 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.88 3d6mB1 GLU 355 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.27 3d6mB1 GLU 355 HG3 0.01 0.17 0.12 -0.04 2.34 2.60 3d6mB1 HIS 356 H 0.29 0.57 -0.15 -0.55 8.41 8.57 3d6mB1 HIS 356 HA 0.22 0.02 0.47 -0.75 4.63 4.59 3d6mB1 HIS 356 HB2 0.18 0.12 0.14 -0.04 3.26 3.66 3d6mB1 HIS 356 HB3 0.26 -0.07 -0.02 -0.04 3.20 3.33 3d6mB1 HIS 356 HD2 0.14 -0.06 -0.09 -0.04 6.97 6.92 3d6mB1 HIS 356 HE1 0.05 -0.01 0.00 -0.04 7.75 7.76 3d6mB1 MET 357 H 0.17 0.67 -0.08 -0.55 8.47 8.68 3d6mB1 MET 357 HA 0.11 -0.04 0.48 -0.75 4.52 4.31 3d6mB1 MET 357 HB2 0.07 0.13 0.21 -0.04 2.15 2.51 3d6mB1 MET 357 HB3 0.05 -0.06 0.03 -0.04 2.03 2.01 3d6mB1 MET 357 HG2 0.17 0.18 0.05 -0.04 2.63 2.98 3d6mB1 MET 357 HG3 0.12 -0.05 -0.03 -0.04 2.56 2.55 3d6mB1 MET 357 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 3d6mB1 GLN 358 H 0.03 0.73 -0.05 -0.55 8.47 8.62 3d6mB1 GLN 358 HA -0.01 -0.02 0.37 -0.75 4.36 3.94 3d6mB1 GLN 358 HB2 -0.04 0.14 0.18 -0.04 2.15 2.39 3d6mB1 GLN 358 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 3d6mB1 GLN 358 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.32 3d6mB1 GLN 358 HG3 0.00 0.16 0.08 -0.04 2.39 2.60 3d6mB1 GLN 358 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3d6mB1 GLN 358 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 3d6mB1 GLU 359 H -0.11 0.45 -0.17 -0.55 8.60 8.23 3d6mB1 GLU 359 HA -0.23 0.05 0.47 -0.75 4.29 3.82 3d6mB1 GLU 359 HB2 -0.34 -0.01 0.11 -0.04 2.09 1.81 3d6mB1 GLU 359 HB3 -0.55 0.06 0.18 -0.04 1.99 1.63 3d6mB1 GLU 359 HG2 -1.36 -0.03 -0.04 -0.04 2.34 0.87 3d6mB1 GLU 359 HG3 -1.25 -0.02 -0.21 -0.04 2.34 0.83 3d6mB1 TYR 360 H 0.01 0.53 -0.09 -0.55 8.29 8.19 3d6mB1 TYR 360 HA -0.01 0.16 0.81 -0.75 4.56 4.77 3d6mB1 TYR 360 HB2 0.03 0.16 0.07 -0.04 3.06 3.28 3d6mB1 TYR 360 HB3 -0.00 -0.13 0.07 -0.04 2.98 2.88 3d6mB1 TYR 360 HD2 0.05 0.04 0.03 -0.04 7.15 7.23 3d6mB1 TYR 360 HE2 -0.08 0.00 -0.04 -0.04 6.85 6.69 3d6mB1 ALA 361 H 0.04 0.67 0.10 -0.55 8.40 8.66 3d6mB1 ALA 361 HA -0.04 0.04 0.50 -0.75 4.34 4.08 3d6mB1 ALA 361 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.46 3d6mB1 CYS 362 H 0.01 0.19 -0.36 -0.55 8.50 7.79 3d6mB1 CYS 362 HA 0.03 0.04 0.38 -0.75 4.58 4.27 3d6mB1 CYS 362 HB2 0.03 -0.00 0.05 -0.04 2.97 3.01 3d6mB1 CYS 362 HB3 0.01 0.01 0.06 -0.04 2.97 3.01 3d6mB1 SER 363 H 0.07 0.32 -0.25 -0.55 8.46 8.05 3d6mB1 SER 363 HA 0.05 0.20 0.95 -0.75 4.49 4.94 3d6mB1 SER 363 HB2 0.08 -0.04 0.04 -0.04 3.95 3.98 3d6mB1 SER 363 HB3 0.06 0.00 -0.09 -0.04 3.93 3.86 3d6mB1 CYS 364 H 0.06 0.61 0.19 -0.55 8.50 8.82 3d6mB1 CYS 364 HA 0.04 0.12 0.95 -0.75 4.58 4.93 3d6mB1 CYS 364 HB2 -0.03 0.05 -0.01 -0.04 2.97 2.93 3d6mB1 CYS 364 HB3 -0.12 -0.10 -0.02 -0.04 2.97 2.68 3d6mB1 ASP 365 H -0.46 0.08 0.13 -0.55 8.40 7.60 3d6mB1 ASP 365 HA -0.81 0.28 0.60 -0.75 4.63 3.94 3d6mB1 ASP 365 HB2 -0.57 -0.15 0.01 -0.04 2.71 1.96 3d6mB1 ASP 365 HB3 -1.45 0.10 -0.04 -0.04 2.70 1.26 3d6mB1 VAL 366 H -0.43 0.49 0.31 -0.55 8.24 8.06 3d6mB1 VAL 366 HA -0.52 0.12 0.26 -0.75 4.13 3.23 3d6mB1 VAL 366 HB -0.83 0.02 0.06 -0.04 2.12 1.32 3d6mB1 VAL 366 HG13 -0.51 0.10 0.09 -0.04 0.97 0.61 3d6mB1 VAL 366 HG23 -0.16 -0.01 0.02 -0.04 0.95 0.77 3d6mB1 GLU 367 H -0.33 0.06 -0.10 -0.55 8.60 7.68 3d6mB1 GLU 367 HA -0.33 0.10 0.40 -0.75 4.29 3.71 3d6mB1 GLU 367 HB2 -0.17 -0.06 0.06 -0.04 2.09 1.88 3d6mB1 GLU 367 HB3 -0.12 0.08 -0.04 -0.04 1.99 1.87 3d6mB1 GLU 367 HG2 -0.09 0.02 0.02 -0.04 2.34 2.25 3d6mB1 GLU 367 HG3 -0.11 -0.04 0.05 -0.04 2.34 2.20 3d6mB1 GLU 368 H -0.26 0.07 -0.28 -0.55 8.60 7.59 3d6mB1 GLU 368 HA -0.13 0.07 0.46 -0.75 4.29 3.93 3d6mB1 GLU 368 HB2 -0.14 -0.02 0.07 -0.04 2.09 1.96 3d6mB1 GLU 368 HB3 -0.20 0.06 0.09 -0.04 1.99 1.89 3d6mB1 GLU 368 HG2 -0.12 0.02 -0.04 -0.04 2.34 2.16 3d6mB1 GLU 368 HG3 -0.16 0.03 -0.33 -0.04 2.34 1.84 3d6mB1 ILE 369 H -0.26 0.50 -0.19 -0.55 8.25 7.75 3d6mB1 ILE 369 HA -0.08 0.04 0.42 -0.75 4.18 3.80 3d6mB1 ILE 369 HB -0.22 0.07 0.05 -0.04 1.89 1.74 3d6mB1 ILE 369 HG12 0.04 -0.03 -0.15 -0.04 1.49 1.31 3d6mB1 ILE 369 HG13 -0.15 0.10 -0.21 -0.04 1.21 0.91 3d6mB1 ILE 369 HG23 0.21 -0.01 -0.23 -0.04 0.93 0.86 3d6mB1 ILE 369 HD13 -0.09 0.02 -0.20 -0.04 0.88 0.56 3d6mB1 PHE 370 H -0.28 0.51 -0.21 -0.55 8.34 7.81 3d6mB1 PHE 370 HA -0.26 0.02 0.32 -0.75 4.62 3.95 3d6mB1 PHE 370 HB2 -0.47 0.09 0.12 -0.04 3.15 2.86 3d6mB1 PHE 370 HB3 -1.53 -0.04 -0.03 -0.04 3.06 1.42 3d6mB1 PHE 370 HD2 -0.25 -0.05 -0.16 -0.04 7.28 6.79 3d6mB1 PHE 370 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.26 3d6mB1 PHE 370 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 3d6mB1 ARG 371 H -0.05 0.46 -0.17 -0.55 8.46 8.14 3d6mB1 ARG 371 HA 0.05 0.02 0.45 -0.75 4.34 4.11 3d6mB1 ARG 371 HB2 -0.03 0.02 0.12 -0.04 1.90 1.96 3d6mB1 ARG 371 HB3 -0.05 0.14 0.14 -0.04 1.80 1.99 3d6mB1 ARG 371 HG2 0.02 -0.01 -0.14 -0.04 1.67 1.50 3d6mB1 ARG 371 HG3 0.02 -0.02 0.03 -0.04 1.67 1.67 3d6mB1 ARG 371 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3d6mB1 ARG 371 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 3d6mB1 LYS 372 H -0.04 0.49 -0.18 -0.55 8.42 8.14 3d6mB1 LYS 372 HA 0.06 -0.01 0.44 -0.75 4.32 4.07 3d6mB1 LYS 372 HB2 -0.05 0.13 0.15 -0.04 1.87 2.06 3d6mB1 LYS 372 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 3d6mB1 LYS 372 HG2 -0.19 -0.04 0.02 -0.04 1.46 1.21 3d6mB1 LYS 372 HG3 -0.18 0.16 0.06 -0.04 1.46 1.46 3d6mB1 LYS 372 HD2 -0.70 -0.02 -0.05 -0.04 1.69 0.89 3d6mB1 LYS 372 HD3 -1.11 -0.01 -0.02 -0.04 1.68 0.50 3d6mB1 LYS 372 HE2 -0.27 -0.02 -0.07 -0.04 2.99 2.58 3d6mB1 LYS 372 HE3 -0.50 -0.01 -0.07 -0.04 2.99 2.37 3d6mB1 VAL 373 H 0.01 0.53 -0.16 -0.55 8.24 8.07 3d6mB1 VAL 373 HA -0.50 0.00 0.42 -0.75 4.13 3.30 3d6mB1 VAL 373 HB 0.45 0.14 0.11 -0.04 2.12 2.78 3d6mB1 VAL 373 HG13 0.33 -0.02 -0.17 -0.04 0.97 1.06 3d6mB1 VAL 373 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 3d6mB1 ARG 374 H 0.26 0.55 -0.13 -0.55 8.46 8.59 3d6mB1 ARG 374 HA 0.31 0.01 0.39 -0.75 4.34 4.30 3d6mB1 ARG 374 HB2 0.18 0.11 0.18 -0.04 1.90 2.33 3d6mB1 ARG 374 HB3 0.17 -0.04 0.01 -0.04 1.80 1.90 3d6mB1 ARG 374 HG2 0.32 0.02 -0.07 -0.04 1.67 1.90 3d6mB1 ARG 374 HG3 0.32 0.13 -0.04 -0.04 1.67 2.04 3d6mB1 ARG 374 HD2 0.13 0.05 0.02 -0.04 3.22 3.38 3d6mB1 ARG 374 HD3 0.22 -0.16 -0.08 -0.04 3.22 3.15 3d6mB1 PHE 375 H 0.27 0.57 -0.11 -0.55 8.34 8.52 3d6mB1 PHE 375 HA 0.08 -0.01 0.43 -0.75 4.62 4.37 3d6mB1 PHE 375 HB2 0.04 -0.01 0.11 -0.04 3.15 3.24 3d6mB1 PHE 375 HB3 0.04 0.12 0.16 -0.04 3.06 3.35 3d6mB1 PHE 375 HD2 0.05 0.02 -0.04 -0.04 7.28 7.26 3d6mB1 PHE 375 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.33 3d6mB1 PHE 375 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 3d6mB1 SER 376 H 0.15 0.53 -0.18 -0.55 8.46 8.41 3d6mB1 SER 376 HA -0.07 -0.02 0.42 -0.75 4.49 4.06 3d6mB1 SER 376 HB2 0.03 -0.10 0.13 -0.04 3.95 3.97 3d6mB1 SER 376 HB3 0.17 0.05 0.15 -0.04 3.93 4.25 3d6mB1 PHE 377 H 0.18 0.47 -0.44 -0.55 8.34 8.00 3d6mB1 PHE 377 HA -0.00 0.06 0.75 -0.75 4.62 4.67 3d6mB1 PHE 377 HB2 0.04 0.15 0.20 -0.04 3.15 3.50 3d6mB1 PHE 377 HB3 0.03 0.14 0.28 -0.04 3.06 3.46 3d6mB1 PHE 377 HD2 0.07 0.13 0.05 -0.04 7.28 7.48 3d6mB1 PHE 377 HE2 0.12 -0.09 -0.05 -0.04 7.38 7.32 3d6mB1 PHE 377 HZ 0.14 -0.14 -0.31 -0.04 7.32 6.97 3d6mB1 GLU 378 H -0.13 0.47 -0.25 -0.55 8.60 8.14 3d6mB1 GLU 378 HA 0.02 0.01 0.07 -0.75 4.29 3.64 3d6mB1 GLU 378 HB2 -0.24 0.12 0.23 -0.04 2.09 2.16 3d6mB1 GLU 378 HB3 -0.31 -0.04 0.09 -0.04 1.99 1.69 3d6mB1 GLU 378 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.20 3d6mB1 GLU 378 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 3d6mB1 GLN 379 H -0.08 0.13 -0.23 -0.55 8.47 7.74 3d6mB1 GLN 379 HA -0.03 0.16 0.81 -0.75 4.36 4.56 3d6mB1 GLN 379 HB2 -0.06 -0.03 0.14 -0.04 2.15 2.16 3d6mB1 GLN 379 HB3 -0.03 0.01 0.03 -0.04 2.02 1.98 3d6mB1 GLN 379 HG2 -0.13 -0.03 -0.04 -0.04 2.40 2.16 3d6mB1 GLN 379 HG3 -0.07 -0.03 0.00 -0.04 2.39 2.26 3d6mB1 GLN 379 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.86 3d6mB1 GLN 379 HE22 -0.08 -0.01 -0.04 -0.04 7.69 7.52 3d6mB1 PRO 380 HA 0.03 0.03 0.28 -0.51 4.44 4.27 3d6mB1 PRO 380 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 3d6mB1 PRO 380 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 3d6mB1 PRO 380 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 3d6mB1 PRO 380 HG3 0.02 0.01 0.08 -0.04 2.03 2.11 3d6mB1 PRO 380 HD2 -0.00 -0.00 0.25 -0.04 3.68 3.88 3d6mB1 PRO 380 HD3 0.01 0.47 0.29 -0.04 3.65 4.38 3d6mB1 ASP 381 H -0.02 0.08 0.03 -0.55 8.40 7.95 3d6mB1 ASP 381 HA -0.04 0.23 0.78 -0.75 4.63 4.85 3d6mB1 ASP 381 HB2 -0.08 -0.16 0.22 -0.04 2.71 2.65 3d6mB1 ASP 381 HB3 -0.05 0.13 0.07 -0.04 2.70 2.81 3d6mB1 GLY 382 H -0.11 0.15 0.12 -0.55 8.43 8.04 3d6mB1 GLY 382 HA2 -0.08 0.12 0.43 -0.51 4.01 3.97 3d6mB1 GLY 382 HA3 -0.13 0.02 0.32 -0.51 4.01 3.70 3d6mB1 ARG 383 H -0.29 0.03 -0.38 -0.55 8.46 7.27 3d6mB1 ARG 383 HA -0.97 0.20 0.77 -0.75 4.34 3.59 3d6mB1 ARG 383 HB2 -0.69 -0.04 0.11 -0.04 1.90 1.24 3d6mB1 ARG 383 HB3 -2.19 -0.02 0.04 -0.04 1.80 -0.41 3d6mB1 ARG 383 HG2 -2.39 0.08 -0.03 -0.04 1.67 -0.71 3d6mB1 ARG 383 HG3 -0.75 -0.06 -0.36 -0.04 1.67 0.46 3d6mB1 ARG 383 HD2 -0.40 -0.02 -0.04 -0.04 3.22 2.72 3d6mB1 ARG 383 HD3 -0.61 -0.05 -0.04 -0.04 3.22 2.48 3d6mB1 ALA 384 H 0.13 0.20 -0.09 -0.55 8.40 8.10 3d6mB1 ALA 384 HA 0.11 0.11 0.61 -0.75 4.34 4.42 3d6mB1 ALA 384 HB3 0.09 0.04 0.02 -0.04 1.41 1.52 3d6mB1 GLN 385 H 0.17 0.38 0.25 -0.55 8.47 8.72 3d6mB1 GLN 385 HA 0.02 0.05 0.36 -0.75 4.36 4.03 3d6mB1 GLN 385 HB2 -0.17 0.06 0.19 -0.04 2.15 2.19 3d6mB1 GLN 385 HB3 0.14 0.10 0.07 -0.04 2.02 2.30 3d6mB1 GLN 385 HG2 0.12 -0.02 -0.02 -0.04 2.40 2.44 3d6mB1 GLN 385 HG3 -0.72 0.09 -0.11 -0.04 2.39 1.61 3d6mB1 GLN 385 HE21 -0.05 -0.25 0.09 -0.04 6.97 6.72 3d6mB1 GLN 385 HE22 -0.37 0.63 0.12 -0.04 7.69 8.03 3d6mB1 MET 386 H -0.13 0.07 0.10 -0.55 8.47 7.97 3d6mB1 MET 386 HA -0.12 0.28 0.91 -0.75 4.52 4.83 3d6mB1 MET 386 HB2 0.00 0.05 -0.10 -0.04 2.15 2.06 3d6mB1 MET 386 HB3 -0.04 -0.13 0.11 -0.04 2.03 1.93 3d6mB1 MET 386 HG2 0.02 -0.06 -0.03 -0.04 2.63 2.52 3d6mB1 MET 386 HG3 -0.00 0.02 -0.18 -0.04 2.56 2.36 3d6mB1 MET 386 HE3 0.09 0.04 -0.08 -0.04 2.10 2.11 3d6mB1 PRO 387 HA -0.44 0.07 0.12 -0.51 4.44 3.68 3d6mB1 PRO 387 HB2 0.05 -0.05 -0.11 -0.04 2.28 2.13 3d6mB1 PRO 387 HB3 -0.82 0.04 -0.04 -0.04 2.02 1.16 3d6mB1 PRO 387 HG2 -0.15 0.01 -0.08 -0.04 2.03 1.77 3d6mB1 PRO 387 HG3 -0.65 0.07 0.00 -0.04 2.03 1.41 3d6mB1 PRO 387 HD2 -0.13 0.12 0.14 -0.04 3.68 3.76 3d6mB1 PRO 387 HD3 -0.87 0.20 -0.08 -0.04 3.65 2.85 3d6mB1 THR 388 H -0.18 0.45 0.16 -0.55 8.28 8.16 3d6mB1 THR 388 HA 0.10 0.15 0.86 -0.75 4.39 4.75 3d6mB1 THR 388 HB -0.04 0.00 0.02 -0.04 4.32 4.26 3d6mB1 THR 388 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 3d6mB1 THR 389 H 0.13 0.17 0.13 -0.55 8.28 8.17 3d6mB1 THR 389 HA 0.21 0.27 1.01 -0.75 4.39 5.13 3d6mB1 THR 389 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 3d6mB1 THR 389 HG23 0.09 0.01 -0.05 -0.04 1.22 1.23 3d6mB1 GLU 390 H 0.10 0.69 0.29 -0.55 8.60 9.14 3d6mB1 GLU 390 HA 0.03 0.17 0.94 -0.75 4.29 4.68 3d6mB1 GLU 390 HB2 0.02 -0.05 -0.07 -0.04 2.09 1.96 3d6mB1 GLU 390 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.92 3d6mB1 GLU 390 HG2 0.03 -0.01 -0.72 -0.04 2.34 1.59 3d6mB1 GLU 390 HG3 -0.01 -0.02 -0.16 -0.04 2.34 2.11 3d6mB1 ARG 391 H 0.01 0.18 0.12 -0.55 8.46 8.22 3d6mB1 ARG 391 HA -0.00 0.06 0.29 -0.75 4.34 3.94 3d6mB1 ARG 391 HB2 -0.03 -0.02 -0.12 -0.04 1.90 1.69 3d6mB1 ARG 391 HB3 -0.04 0.05 -0.11 -0.04 1.80 1.66 3d6mB1 ARG 391 HG2 -0.09 -0.01 -0.02 -0.04 1.67 1.51 3d6mB1 ARG 391 HG3 -0.05 0.03 -0.01 -0.04 1.67 1.60 3d6mB1 ARG 391 HD2 -0.07 0.01 -0.03 -0.04 3.22 3.08 3d6mB1 ARG 391 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.99 3d6mB1 VAL 392 H 0.03 0.09 -0.07 -0.55 8.24 7.73 3d6mB1 VAL 392 HA 0.09 0.23 0.54 -0.75 4.13 4.23 3d6mB1 VAL 392 HB 0.03 0.01 0.11 -0.04 2.12 2.23 3d6mB1 VAL 392 HG13 0.03 0.00 -0.00 -0.04 0.97 0.96 3d6mB1 VAL 392 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 3d6mB1 THR 393 H 0.11 0.55 0.30 -0.55 8.28 8.69 3d6mB1 THR 393 HA 0.02 0.30 0.82 -0.75 4.39 4.77 3d6mB1 THR 393 HB 0.02 -0.07 0.27 -0.04 4.32 4.51 3d6mB1 THR 393 HG23 0.03 0.05 -0.18 -0.04 1.22 1.07 3d6mB1 LEU 394 H 0.03 0.17 0.04 -0.55 8.37 8.06 3d6mB1 LEU 394 HA -0.02 -0.03 0.66 -0.75 4.35 4.21 3d6mB1 LEU 394 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 3d6mB1 LEU 394 HB3 -0.01 0.16 0.07 -0.04 1.64 1.82 3d6mB1 LEU 394 HG 0.04 0.11 -0.11 -0.04 1.64 1.64 3d6mB1 LEU 394 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3d6mB1 LEU 394 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.58 3d6mB1 THR 395 H -0.02 0.09 0.24 -0.55 8.28 8.04 3d6mB1 THR 395 HA -0.01 0.21 0.77 -0.75 4.39 4.60 3d6mB1 THR 395 HB -0.01 0.01 0.11 -0.04 4.32 4.40 3d6mB1 THR 395 HG23 -0.04 0.03 0.02 -0.04 1.22 1.19 3d6mB1 ARG 396 H -0.01 0.03 0.03 -0.55 8.46 7.96 3d6mB1 ARG 396 HA 0.02 0.21 0.74 -0.75 4.34 4.55 3d6mB1 ARG 396 HB2 0.02 -0.03 -0.02 -0.04 1.90 1.82 3d6mB1 ARG 396 HB3 0.05 0.05 0.11 -0.04 1.80 1.98 3d6mB1 ARG 396 HG2 0.03 0.06 0.00 -0.04 1.67 1.72 3d6mB1 ARG 396 HG3 0.01 -0.07 -0.41 -0.04 1.67 1.15 3d6mB1 ARG 396 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3d6mB1 ARG 396 HD3 0.03 0.04 -0.00 -0.04 3.22 3.25 3d6mB1 CYS 397 H 0.06 0.17 0.11 -0.55 8.50 8.30 3d6mB1 CYS 397 HA -0.05 0.04 0.72 -0.75 4.58 4.53 3d6mB1 CYS 397 HB2 0.17 0.05 0.11 -0.04 2.97 3.27 3d6mB1 CYS 397 HB3 -0.21 -0.05 -0.01 -0.04 2.97 2.66 3d6mB1 PHE 398 H -0.05 0.03 0.14 -0.55 8.34 7.91 3d6mB1 PHE 398 HA -0.03 0.28 0.89 -0.75 4.62 5.01 3d6mB1 PHE 398 HB2 -0.07 0.06 0.01 -0.04 3.15 3.11 3d6mB1 PHE 398 HB3 -0.16 -0.17 0.22 -0.04 3.06 2.91 3d6mB1 PHE 398 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.22 3d6mB1 PHE 398 HE2 0.03 0.06 -0.05 -0.04 7.38 7.38 3d6mB1 PHE 398 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 3d6mB1 TYR 399 H 0.21 0.31 0.02 -0.55 8.29 8.28 3d6mB1 TYR 399 HA -0.40 0.15 0.88 -0.75 4.56 4.43 3d6mB1 TYR 399 HB2 -0.71 0.04 0.07 -0.04 3.06 2.42 3d6mB1 TYR 399 HB3 -1.28 0.02 -0.05 -0.04 2.98 1.63 3d6mB1 TYR 399 HD2 -0.20 0.11 -0.23 -0.04 7.15 6.79 3d6mB1 TYR 399 HE2 -0.07 0.13 -0.16 -0.04 6.85 6.70 3d6mB1 LEU 400 H -0.31 0.28 0.16 -0.55 8.37 7.95 3d6mB1 LEU 400 HA -0.16 0.11 0.46 -0.75 4.35 4.01 3d6mB1 LEU 400 HB2 -0.18 0.08 0.14 -0.04 1.64 1.64 3d6mB1 LEU 400 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 3d6mB1 LEU 400 HG -0.12 0.00 0.01 -0.04 1.64 1.49 3d6mB1 LEU 400 HD13 -0.19 0.00 -0.02 -0.04 0.93 0.68 3d6mB1 LEU 400 HD23 -0.48 -0.00 0.00 -0.04 0.89 0.37 3d6mB1 PHE 401 H -0.33 0.05 -0.20 -0.55 8.34 7.31 3d6mB1 PHE 401 HA 0.09 0.11 0.25 -0.75 4.62 4.32 3d6mB1 PHE 401 HB2 0.09 0.08 -0.13 -0.04 3.15 3.15 3d6mB1 PHE 401 HB3 0.11 -0.01 0.09 -0.04 3.06 3.21 3d6mB1 PHE 401 HD2 0.02 0.08 -0.11 -0.04 7.28 7.23 3d6mB1 PHE 401 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.27 3d6mB1 PHE 401 HZ -0.15 -0.03 -0.02 -0.04 7.32 7.08 3d6mB1 PRO 402 HA 0.06 0.01 0.34 -0.51 4.44 4.35 3d6mB1 PRO 402 HB2 0.02 0.06 -0.06 -0.04 2.28 2.25 3d6mB1 PRO 402 HB3 0.02 0.02 0.00 -0.04 2.02 2.02 3d6mB1 PRO 402 HG2 0.04 0.05 -0.04 -0.04 2.03 2.04 3d6mB1 PRO 402 HG3 0.01 -0.03 -0.20 -0.04 2.03 1.77 3d6mB1 PRO 402 HD2 0.05 0.15 -0.04 -0.04 3.68 3.80 3d6mB1 PRO 402 HD3 -0.00 0.02 -0.26 -0.04 3.65 3.37 3d6mB1 GLY 403 H 0.00 0.11 0.16 -0.55 8.43 8.16 3d6mB1 GLY 403 HA2 -0.10 -0.02 0.35 -0.51 4.01 3.73 3d6mB1 GLY 403 HA3 -0.21 0.18 0.73 -0.51 4.01 4.20 3d6mB1 HIS 404 H 0.09 0.47 -0.09 -0.55 8.41 8.34 3d6mB1 HIS 404 HA 0.02 0.18 0.71 -0.75 4.63 4.78 3d6mB1 HIS 404 HB2 0.07 0.15 0.06 -0.04 3.26 3.50 3d6mB1 HIS 404 HB3 -0.03 -0.06 0.05 -0.04 3.20 3.12 3d6mB1 HIS 404 HD2 0.12 0.06 -0.29 -0.04 6.97 6.81 3d6mB1 HIS 404 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.61