============================================================================= 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 29.379 15.382 67.160 -99.200 -91.000 PHE 11 1.000 19.156 21.766 69.365 -99.200 -91.000 PHE 14 1.000 17.652 30.699 81.633 -99.200 -91.000 TRP 24 1.040 5.755 31.681 91.436 -99.200 -91.000 TRP6 24 1.020 3.640 31.316 92.428 -99.200 -91.000 HIS 26 0.900 1.518 41.380 88.691 -99.200 -91.000 PHE 33 1.000 12.945 32.124 82.041 -99.200 -91.000 HIS 40 0.900 19.343 39.570 84.666 -99.200 -91.000 TYR 44 0.840 24.343 42.114 83.022 -99.200 -91.000 PHE 54 1.000 20.148 31.841 78.272 -99.200 -91.000 PHE 59 1.000 23.982 36.392 92.407 -99.200 -91.000 PHE 61 1.000 13.859 34.490 88.630 -99.200 -91.000 PHE 82 1.000 24.138 33.176 69.889 -99.200 -91.000 TYR 83 0.840 30.978 36.725 73.993 -99.200 -91.000 PHE 85 1.000 30.419 39.518 68.931 -99.200 -91.000 HIS 88 0.900 29.362 45.479 66.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6fB1 ALA 317 HA -0.00 -0.08 0.18 -0.75 4.34 3.68 3d6fB1 ALA 317 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 3d6fB1 ILE 318 H -0.00 0.07 0.10 -0.55 8.25 7.87 3d6fB1 ILE 318 HA -0.01 0.19 0.88 -0.75 4.18 4.49 3d6fB1 ILE 318 HB -0.01 0.04 -0.00 -0.04 1.89 1.88 3d6fB1 ILE 318 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.50 3d6fB1 ILE 318 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 3d6fB1 ILE 318 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 3d6fB1 ILE 318 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 3d6fB1 LYS 319 H -0.01 0.23 0.18 -0.55 8.42 8.27 3d6fB1 LYS 319 HA -0.01 0.14 0.81 -0.75 4.32 4.50 3d6fB1 LYS 319 HB2 -0.01 0.00 -0.01 -0.04 1.87 1.81 3d6fB1 LYS 319 HB3 -0.02 0.09 -0.02 -0.04 1.79 1.80 3d6fB1 LYS 319 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 3d6fB1 LYS 319 HG3 -0.01 0.05 -0.31 -0.04 1.46 1.15 3d6fB1 LYS 319 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 3d6fB1 LYS 319 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 3d6fB1 LYS 319 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3d6fB1 LYS 319 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 3d6fB1 LYS 320 H -0.03 0.12 0.13 -0.55 8.42 8.09 3d6fB1 LYS 320 HA -0.03 0.12 0.70 -0.75 4.32 4.35 3d6fB1 LYS 320 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 3d6fB1 LYS 320 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.67 3d6fB1 LYS 320 HG2 -0.03 0.04 -0.03 -0.04 1.46 1.40 3d6fB1 LYS 320 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 3d6fB1 LYS 320 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 3d6fB1 LYS 320 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 3d6fB1 LYS 320 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 3d6fB1 LYS 320 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3d6fB1 ALA 321 H -0.04 0.26 0.18 -0.55 8.40 8.25 3d6fB1 ALA 321 HA -0.09 0.11 0.64 -0.75 4.34 4.25 3d6fB1 ALA 321 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 3d6fB1 HIS 322 H -0.07 0.12 0.06 -0.55 8.41 7.97 3d6fB1 HIS 322 HA 0.02 0.01 0.48 -0.75 4.63 4.39 3d6fB1 HIS 322 HB2 0.02 -0.00 -0.02 -0.04 3.26 3.22 3d6fB1 HIS 322 HB3 0.03 0.05 -0.07 -0.04 3.20 3.16 3d6fB1 HIS 322 HD2 0.01 0.00 0.04 -0.04 6.97 6.97 3d6fB1 HIS 322 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 3d6fB1 ILE 323 H 0.10 0.10 0.19 -0.55 8.25 8.09 3d6fB1 ILE 323 HA 0.06 0.13 0.45 -0.75 4.18 4.07 3d6fB1 ILE 323 HB 0.04 0.02 0.15 -0.04 1.89 2.06 3d6fB1 ILE 323 HG12 0.05 -0.00 -0.04 -0.04 1.49 1.46 3d6fB1 ILE 323 HG13 0.04 0.03 0.09 -0.04 1.21 1.33 3d6fB1 ILE 323 HG23 0.06 -0.00 0.02 -0.04 0.93 0.96 3d6fB1 ILE 323 HD13 0.03 -0.00 0.02 -0.04 0.88 0.88 3d6fB1 GLU 324 H 0.12 0.08 -0.14 -0.55 8.60 8.11 3d6fB1 GLU 324 HA 0.24 0.21 0.87 -0.75 4.29 4.85 3d6fB1 GLU 324 HB2 0.07 0.03 -0.13 -0.04 2.09 2.02 3d6fB1 GLU 324 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 3d6fB1 GLU 324 HG2 0.14 -0.03 -0.28 -0.04 2.34 2.13 3d6fB1 GLU 324 HG3 0.12 0.04 -0.05 -0.04 2.34 2.41 3d6fB1 LYS 325 H 0.18 0.40 0.11 -0.55 8.42 8.55 3d6fB1 LYS 325 HA 0.05 0.08 0.60 -0.75 4.32 4.30 3d6fB1 LYS 325 HB2 0.04 0.01 -0.32 -0.04 1.87 1.56 3d6fB1 LYS 325 HB3 0.03 0.04 -0.10 -0.04 1.79 1.72 3d6fB1 LYS 325 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.44 3d6fB1 LYS 325 HG3 -0.07 0.07 0.19 -0.04 1.46 1.61 3d6fB1 LYS 325 HD2 -0.03 0.00 0.04 -0.04 1.69 1.66 3d6fB1 LYS 325 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.57 3d6fB1 LYS 325 HE2 0.13 -0.02 0.01 -0.04 2.99 3.07 3d6fB1 LYS 325 HE3 0.07 0.03 -0.05 -0.04 2.99 3.00 3d6fB1 ASP 326 H -0.01 0.62 0.11 -0.55 8.40 8.58 3d6fB1 ASP 326 HA -0.06 -0.06 0.19 -0.75 4.63 3.95 3d6fB1 ASP 326 HB2 -0.21 0.18 0.08 -0.04 2.71 2.72 3d6fB1 ASP 326 HB3 -0.16 -0.03 0.16 -0.04 2.70 2.62 3d6fB1 PHE 327 H 0.16 -0.01 -0.26 -0.55 8.34 7.67 3d6fB1 PHE 327 HA 0.01 0.23 0.87 -0.75 4.62 4.97 3d6fB1 PHE 327 HB2 0.01 -0.06 -0.01 -0.04 3.15 3.05 3d6fB1 PHE 327 HB3 0.02 0.09 -0.07 -0.04 3.06 3.07 3d6fB1 PHE 327 HD2 0.01 -0.06 -0.09 -0.04 7.28 7.10 3d6fB1 PHE 327 HE2 0.01 0.00 0.01 -0.04 7.38 7.37 3d6fB1 PHE 327 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 3d6fB1 ILE 328 H 0.23 0.32 0.15 -0.55 8.25 8.40 3d6fB1 ILE 328 HA 0.15 0.14 0.28 -0.75 4.18 4.00 3d6fB1 ILE 328 HB 0.11 -0.01 0.08 -0.04 1.89 2.03 3d6fB1 ILE 328 HG12 0.33 0.03 -0.25 -0.04 1.49 1.56 3d6fB1 ILE 328 HG13 0.15 0.03 0.05 -0.04 1.21 1.40 3d6fB1 ILE 328 HG23 0.21 -0.01 -0.05 -0.04 0.93 1.04 3d6fB1 ILE 328 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 3d6fB1 ALA 329 H 0.13 0.53 0.17 -0.55 8.40 8.68 3d6fB1 ALA 329 HA 0.16 0.18 0.93 -0.75 4.34 4.85 3d6fB1 ALA 329 HB3 0.06 0.01 -0.00 -0.04 1.41 1.43 3d6fB1 PHE 330 H 0.15 0.24 0.08 -0.55 8.34 8.25 3d6fB1 PHE 330 HA -0.11 0.25 0.89 -0.75 4.62 4.90 3d6fB1 PHE 330 HB2 -0.60 -0.04 -0.18 -0.04 3.15 2.29 3d6fB1 PHE 330 HB3 -0.27 -0.02 0.08 -0.04 3.06 2.81 3d6fB1 PHE 330 HD2 -0.55 0.06 -0.20 -0.04 7.28 6.55 3d6fB1 PHE 330 HE2 -0.03 0.01 -0.27 -0.04 7.38 7.05 3d6fB1 PHE 330 HZ 0.14 0.08 -0.09 -0.04 7.32 7.40 3d6fB1 CYS 331 H -0.04 0.79 0.27 -0.55 8.50 8.97 3d6fB1 CYS 331 HA -0.35 0.11 0.82 -0.75 4.58 4.41 3d6fB1 CYS 331 HB2 -0.18 0.13 0.13 -0.04 2.97 3.01 3d6fB1 CYS 331 HB3 -0.24 -0.05 0.09 -0.04 2.97 2.73 3d6fB1 SER 332 H -0.61 0.13 0.15 -0.55 8.46 7.58 3d6fB1 SER 332 HA -2.02 0.09 0.31 -0.75 4.49 2.11 3d6fB1 SER 332 HB2 -0.42 -0.05 0.07 -0.04 3.95 3.51 3d6fB1 SER 332 HB3 -0.69 -0.02 0.08 -0.04 3.93 3.25 3d6fB1 SER 333 H -0.38 0.10 -0.24 -0.55 8.46 7.40 3d6fB1 SER 333 HA -0.27 0.11 0.22 -0.75 4.49 3.79 3d6fB1 SER 333 HB2 -0.16 -0.03 -0.03 -0.04 3.95 3.70 3d6fB1 SER 333 HB3 -0.22 0.06 -0.23 -0.04 3.93 3.50 3d6fB1 THR 334 H -0.11 0.02 0.11 -0.55 8.28 7.75 3d6fB1 THR 334 HA -0.08 0.10 0.64 -0.75 4.39 4.30 3d6fB1 THR 334 HB -0.04 0.06 0.08 -0.04 4.32 4.38 3d6fB1 THR 334 HG23 -0.04 0.05 0.03 -0.04 1.22 1.22 3d6fB1 PRO 335 HA -0.07 0.01 0.44 -0.51 4.44 4.31 3d6fB1 PRO 335 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 3d6fB1 PRO 335 HB3 -0.04 0.01 0.09 -0.04 2.02 2.03 3d6fB1 PRO 335 HG2 -0.03 0.04 0.08 -0.04 2.03 2.07 3d6fB1 PRO 335 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 3d6fB1 PRO 335 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 3d6fB1 PRO 335 HD3 -0.05 0.15 0.21 -0.04 3.65 3.91 3d6fB1 ASP 336 H -0.06 0.10 0.13 -0.55 8.40 8.03 3d6fB1 ASP 336 HA -0.05 -0.02 0.33 -0.75 4.63 4.13 3d6fB1 ASP 336 HB2 -0.04 0.00 0.23 -0.04 2.71 2.87 3d6fB1 ASP 336 HB3 -0.04 0.00 0.13 -0.04 2.70 2.75 3d6fB1 ASN 337 H -0.08 0.37 -0.39 -0.55 8.53 7.88 3d6fB1 ASN 337 HA -0.08 0.14 0.74 -0.75 4.76 4.81 3d6fB1 ASN 337 HB2 -0.08 0.05 -0.00 -0.04 2.88 2.80 3d6fB1 ASN 337 HB3 -0.06 0.00 0.04 -0.04 2.79 2.74 3d6fB1 ASN 337 HD21 -0.02 -0.01 -0.13 -0.04 7.03 6.82 3d6fB1 ASN 337 HD22 -0.04 0.06 -0.25 -0.04 7.74 7.47 3d6fB1 VAL 338 H -0.15 0.11 0.15 -0.55 8.24 7.80 3d6fB1 VAL 338 HA -0.27 0.06 0.44 -0.75 4.13 3.60 3d6fB1 VAL 338 HB -0.75 0.04 0.04 -0.04 2.12 1.40 3d6fB1 VAL 338 HG13 -0.26 0.00 0.04 -0.04 0.97 0.71 3d6fB1 VAL 338 HG23 -0.42 0.01 -0.03 -0.04 0.95 0.47 3d6fB1 SER 339 H -0.38 0.19 0.18 -0.55 8.46 7.91 3d6fB1 SER 339 HA -0.24 0.21 0.67 -0.75 4.49 4.38 3d6fB1 SER 339 HB2 -0.20 -0.02 0.02 -0.04 3.95 3.71 3d6fB1 SER 339 HB3 -0.15 -0.05 -0.02 -0.04 3.93 3.68 3d6fB1 TRP 340 H 0.16 0.16 0.10 -0.55 7.97 7.83 3d6fB1 TRP 340 HA 0.01 0.21 0.71 -0.75 4.62 4.80 3d6fB1 TRP 340 HB2 0.07 -0.01 0.05 -0.04 3.23 3.30 3d6fB1 TRP 340 HB3 0.05 0.01 -0.03 -0.04 3.23 3.22 3d6fB1 TRP 340 HD1 0.02 0.04 -0.36 -0.04 7.22 6.89 3d6fB1 TRP 340 HE1 0.00 0.32 -0.19 -0.04 10.20 10.29 3d6fB1 TRP 340 HE3 0.01 -0.03 -0.00 -0.04 7.59 7.52 3d6fB1 TRP 340 HZ2 -0.00 0.05 0.03 -0.04 7.44 7.47 3d6fB1 TRP 340 HZ3 -0.00 -0.00 -0.00 -0.04 7.13 7.08 3d6fB1 TRP 340 HH2 -0.00 0.01 0.01 -0.04 7.19 7.17 3d6fB1 ARG 341 H 0.28 0.31 0.14 -0.55 8.46 8.64 3d6fB1 ARG 341 HA 0.18 0.00 0.77 -0.75 4.34 4.53 3d6fB1 ARG 341 HB2 0.08 -0.01 -0.12 -0.04 1.90 1.80 3d6fB1 ARG 341 HB3 0.07 0.04 0.02 -0.04 1.80 1.89 3d6fB1 ARG 341 HG2 0.08 0.06 -0.54 -0.04 1.67 1.23 3d6fB1 ARG 341 HG3 0.09 -0.11 -0.33 -0.04 1.67 1.28 3d6fB1 ARG 341 HD2 0.04 0.05 -0.12 -0.04 3.22 3.15 3d6fB1 ARG 341 HD3 0.04 -0.04 -0.07 -0.04 3.22 3.11 3d6fB1 HIS 342 H 0.23 0.64 0.14 -0.55 8.41 8.88 3d6fB1 HIS 342 HA 0.08 0.18 0.71 -0.75 4.63 4.85 3d6fB1 HIS 342 HB2 0.06 0.06 0.10 -0.04 3.26 3.45 3d6fB1 HIS 342 HB3 0.05 -0.10 0.15 -0.04 3.20 3.26 3d6fB1 HIS 342 HD2 0.01 0.04 0.03 -0.04 6.97 7.01 3d6fB1 HIS 342 HE1 0.01 0.07 0.02 -0.04 7.75 7.81 3d6fB1 PRO 343 HA 0.01 0.11 0.34 -0.51 4.44 4.39 3d6fB1 PRO 343 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.24 3d6fB1 PRO 343 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 3d6fB1 PRO 343 HG2 -0.34 -0.02 0.11 -0.04 2.03 1.73 3d6fB1 PRO 343 HG3 -0.19 0.08 0.10 -0.04 2.03 1.98 3d6fB1 PRO 343 HD2 -0.96 0.05 0.29 -0.04 3.68 3.02 3d6fB1 PRO 343 HD3 -0.18 0.25 0.26 -0.04 3.65 3.94 3d6fB1 THR 344 H 0.40 -0.05 -0.19 -0.55 8.28 7.89 3d6fB1 THR 344 HA 0.09 0.29 1.00 -0.75 4.39 5.02 3d6fB1 THR 344 HB 0.08 0.04 0.02 -0.04 4.32 4.42 3d6fB1 THR 344 HG23 0.06 0.00 -0.10 -0.04 1.22 1.15 3d6fB1 MET 345 H 0.47 -0.09 -0.04 -0.55 8.47 8.26 3d6fB1 MET 345 HA 0.01 0.19 0.64 -0.75 4.52 4.61 3d6fB1 MET 345 HB2 -0.22 -0.04 0.06 -0.04 2.15 1.90 3d6fB1 MET 345 HB3 -0.09 0.04 0.06 -0.04 2.03 1.99 3d6fB1 MET 345 HG2 -0.39 -0.10 -0.03 -0.04 2.63 2.07 3d6fB1 MET 345 HG3 -0.45 0.02 0.01 -0.04 2.56 2.10 3d6fB1 MET 345 HE3 -0.01 -0.03 -0.21 -0.04 2.10 1.81 3d6fB1 GLY 346 H 0.16 0.30 -0.14 -0.55 8.43 8.20 3d6fB1 GLY 346 HA2 0.08 0.08 0.23 -0.51 4.01 3.90 3d6fB1 GLY 346 HA3 0.07 0.15 0.61 -0.51 4.01 4.33 3d6fB1 SER 347 H 0.08 0.15 0.16 -0.55 8.46 8.30 3d6fB1 SER 347 HA 0.14 0.10 0.77 -0.75 4.49 4.75 3d6fB1 SER 347 HB2 0.09 -0.07 0.19 -0.04 3.95 4.12 3d6fB1 SER 347 HB3 0.13 0.01 0.12 -0.04 3.93 4.15 3d6fB1 VAL 348 H 0.21 0.46 0.28 -0.55 8.24 8.64 3d6fB1 VAL 348 HA 0.15 0.10 0.33 -0.75 4.13 3.96 3d6fB1 VAL 348 HB 0.21 -0.00 0.08 -0.04 2.12 2.36 3d6fB1 VAL 348 HG13 0.37 0.10 0.09 -0.04 0.97 1.49 3d6fB1 VAL 348 HG23 0.24 0.03 -0.04 -0.04 0.95 1.14 3d6fB1 PHE 349 H 0.31 0.13 -0.03 -0.55 8.34 8.19 3d6fB1 PHE 349 HA 0.25 0.16 0.44 -0.75 4.62 4.72 3d6fB1 PHE 349 HB2 -0.19 0.15 0.12 -0.04 3.15 3.19 3d6fB1 PHE 349 HB3 -0.07 -0.08 0.09 -0.04 3.06 2.95 3d6fB1 PHE 349 HD2 -0.25 0.01 -0.07 -0.04 7.28 6.93 3d6fB1 PHE 349 HE2 -0.98 0.03 -0.14 -0.04 7.38 6.25 3d6fB1 PHE 349 HZ -0.99 0.04 -0.26 -0.04 7.32 6.07 3d6fB1 ILE 350 H 0.11 0.05 -0.26 -0.55 8.25 7.60 3d6fB1 ILE 350 HA -0.27 0.07 0.41 -0.75 4.18 3.63 3d6fB1 ILE 350 HB 0.04 0.05 0.16 -0.04 1.89 2.10 3d6fB1 ILE 350 HG12 0.13 -0.09 0.04 -0.04 1.49 1.54 3d6fB1 ILE 350 HG13 0.06 0.03 0.05 -0.04 1.21 1.30 3d6fB1 ILE 350 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 3d6fB1 ILE 350 HD13 0.01 0.02 -0.01 -0.04 0.88 0.85 3d6fB1 GLY 351 H 0.04 0.60 -0.05 -0.55 8.43 8.47 3d6fB1 GLY 351 HA2 0.01 0.01 0.40 -0.51 4.01 3.93 3d6fB1 GLY 351 HA3 0.03 0.11 0.28 -0.51 4.01 3.92 3d6fB1 ARG 352 H 0.06 0.55 -0.20 -0.55 8.46 8.32 3d6fB1 ARG 352 HA 0.11 0.01 0.45 -0.75 4.34 4.16 3d6fB1 ARG 352 HB2 0.08 0.13 0.14 -0.04 1.90 2.22 3d6fB1 ARG 352 HB3 0.20 0.04 0.10 -0.04 1.80 2.10 3d6fB1 ARG 352 HG2 -0.12 0.08 -0.02 -0.04 1.67 1.57 3d6fB1 ARG 352 HG3 0.10 -0.08 -0.01 -0.04 1.67 1.64 3d6fB1 ARG 352 HD2 0.01 0.02 0.01 -0.04 3.22 3.23 3d6fB1 ARG 352 HD3 0.08 -0.07 0.05 -0.04 3.22 3.25 3d6fB1 LEU 353 H -0.14 0.53 -0.18 -0.55 8.37 8.04 3d6fB1 LEU 353 HA 0.05 0.01 0.45 -0.75 4.35 4.11 3d6fB1 LEU 353 HB2 -0.59 0.05 0.09 -0.04 1.64 1.15 3d6fB1 LEU 353 HB3 -0.28 0.10 0.19 -0.04 1.64 1.61 3d6fB1 LEU 353 HG 0.03 -0.03 -0.22 -0.04 1.64 1.38 3d6fB1 LEU 353 HD13 0.25 -0.02 -0.04 -0.04 0.93 1.08 3d6fB1 LEU 353 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 3d6fB1 ILE 354 H -0.01 0.59 -0.05 -0.55 8.25 8.23 3d6fB1 ILE 354 HA 0.04 -0.01 0.41 -0.75 4.18 3.87 3d6fB1 ILE 354 HB 0.01 0.13 0.16 -0.04 1.89 2.15 3d6fB1 ILE 354 HG12 0.01 -0.05 0.03 -0.04 1.49 1.45 3d6fB1 ILE 354 HG13 -0.01 0.06 0.10 -0.04 1.21 1.32 3d6fB1 ILE 354 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 3d6fB1 ILE 354 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 3d6fB1 GLU 355 H 0.06 0.53 -0.14 -0.55 8.60 8.51 3d6fB1 GLU 355 HA -0.00 -0.00 0.39 -0.75 4.29 3.93 3d6fB1 GLU 355 HB2 0.10 0.14 0.17 -0.04 2.09 2.46 3d6fB1 GLU 355 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.89 3d6fB1 GLU 355 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 3d6fB1 GLU 355 HG3 0.02 0.11 0.11 -0.04 2.34 2.53 3d6fB1 HIS 356 H 0.30 0.52 -0.17 -0.55 8.41 8.51 3d6fB1 HIS 356 HA 0.20 0.02 0.47 -0.75 4.63 4.57 3d6fB1 HIS 356 HB2 0.17 0.13 0.15 -0.04 3.26 3.67 3d6fB1 HIS 356 HB3 0.24 -0.07 -0.02 -0.04 3.20 3.30 3d6fB1 HIS 356 HD2 0.13 -0.07 -0.09 -0.04 6.97 6.90 3d6fB1 HIS 356 HE1 0.07 -0.01 0.01 -0.04 7.75 7.77 3d6fB1 MET 357 H 0.17 0.70 -0.06 -0.55 8.47 8.72 3d6fB1 MET 357 HA 0.11 -0.04 0.50 -0.75 4.52 4.33 3d6fB1 MET 357 HB2 0.07 0.10 0.16 -0.04 2.15 2.45 3d6fB1 MET 357 HB3 0.05 -0.06 0.02 -0.04 2.03 2.00 3d6fB1 MET 357 HG2 0.17 0.18 0.03 -0.04 2.63 2.97 3d6fB1 MET 357 HG3 0.12 -0.05 -0.05 -0.04 2.56 2.55 3d6fB1 MET 357 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.08 3d6fB1 GLN 358 H 0.03 0.73 -0.06 -0.55 8.47 8.62 3d6fB1 GLN 358 HA -0.01 -0.01 0.44 -0.75 4.36 4.02 3d6fB1 GLN 358 HB2 -0.03 0.14 0.17 -0.04 2.15 2.38 3d6fB1 GLN 358 HB3 -0.04 -0.04 0.02 -0.04 2.02 1.91 3d6fB1 GLN 358 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.33 3d6fB1 GLN 358 HG3 0.01 0.11 0.06 -0.04 2.39 2.53 3d6fB1 GLN 358 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 3d6fB1 GLN 358 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 3d6fB1 GLU 359 H -0.11 0.39 -0.22 -0.55 8.60 8.12 3d6fB1 GLU 359 HA -0.23 0.07 0.51 -0.75 4.29 3.88 3d6fB1 GLU 359 HB2 -0.33 0.00 0.10 -0.04 2.09 1.82 3d6fB1 GLU 359 HB3 -0.57 0.05 0.18 -0.04 1.99 1.61 3d6fB1 GLU 359 HG2 -1.32 -0.02 -0.04 -0.04 2.34 0.91 3d6fB1 GLU 359 HG3 -1.19 -0.02 -0.19 -0.04 2.34 0.90 3d6fB1 TYR 360 H 0.01 0.60 -0.01 -0.55 8.29 8.34 3d6fB1 TYR 360 HA -0.01 0.17 0.76 -0.75 4.56 4.72 3d6fB1 TYR 360 HB2 0.03 0.14 0.07 -0.04 3.06 3.26 3d6fB1 TYR 360 HB3 -0.01 -0.12 0.09 -0.04 2.98 2.90 3d6fB1 TYR 360 HD2 0.03 0.03 0.03 -0.04 7.15 7.20 3d6fB1 TYR 360 HE2 -0.12 0.00 -0.04 -0.04 6.85 6.66 3d6fB1 ALA 361 H 0.03 0.53 -0.01 -0.55 8.40 8.40 3d6fB1 ALA 361 HA -0.05 0.06 0.51 -0.75 4.34 4.10 3d6fB1 ALA 361 HB3 -0.03 0.00 0.13 -0.04 1.41 1.48 3d6fB1 CYS 362 H 0.01 0.20 -0.30 -0.55 8.50 7.85 3d6fB1 CYS 362 HA 0.03 0.05 0.43 -0.75 4.58 4.34 3d6fB1 CYS 362 HB2 0.04 0.01 0.06 -0.04 2.97 3.03 3d6fB1 CYS 362 HB3 0.02 0.02 0.06 -0.04 2.97 3.03 3d6fB1 SER 363 H 0.06 0.24 -0.30 -0.55 8.46 7.92 3d6fB1 SER 363 HA 0.06 0.20 0.89 -0.75 4.49 4.88 3d6fB1 SER 363 HB2 0.07 -0.03 0.05 -0.04 3.95 4.00 3d6fB1 SER 363 HB3 0.06 0.00 -0.11 -0.04 3.93 3.84 3d6fB1 CYS 364 H 0.05 0.54 0.17 -0.55 8.50 8.71 3d6fB1 CYS 364 HA 0.02 0.12 0.98 -0.75 4.58 4.95 3d6fB1 CYS 364 HB2 -0.03 0.07 0.02 -0.04 2.97 2.99 3d6fB1 CYS 364 HB3 -0.13 -0.10 0.01 -0.04 2.97 2.71 3d6fB1 ASP 365 H -0.50 0.09 0.13 -0.55 8.40 7.57 3d6fB1 ASP 365 HA -0.83 0.29 0.65 -0.75 4.63 3.99 3d6fB1 ASP 365 HB2 -0.57 -0.13 0.01 -0.04 2.71 1.98 3d6fB1 ASP 365 HB3 -1.54 0.09 -0.07 -0.04 2.70 1.15 3d6fB1 VAL 366 H -0.44 0.52 0.31 -0.55 8.24 8.08 3d6fB1 VAL 366 HA -0.53 0.11 0.27 -0.75 4.13 3.23 3d6fB1 VAL 366 HB -0.85 0.02 0.03 -0.04 2.12 1.28 3d6fB1 VAL 366 HG13 -0.42 0.08 0.09 -0.04 0.97 0.68 3d6fB1 VAL 366 HG23 -0.10 -0.00 0.08 -0.04 0.95 0.88 3d6fB1 GLU 367 H -0.33 0.07 -0.09 -0.55 8.60 7.70 3d6fB1 GLU 367 HA -0.31 0.10 0.43 -0.75 4.29 3.76 3d6fB1 GLU 367 HB2 -0.17 -0.06 0.05 -0.04 2.09 1.88 3d6fB1 GLU 367 HB3 -0.12 0.08 -0.05 -0.04 1.99 1.87 3d6fB1 GLU 367 HG2 -0.08 0.02 0.02 -0.04 2.34 2.26 3d6fB1 GLU 367 HG3 -0.11 -0.04 0.05 -0.04 2.34 2.20 3d6fB1 GLU 368 H -0.26 0.08 -0.28 -0.55 8.60 7.60 3d6fB1 GLU 368 HA -0.13 0.08 0.46 -0.75 4.29 3.94 3d6fB1 GLU 368 HB2 -0.21 0.12 0.11 -0.04 2.09 2.08 3d6fB1 GLU 368 HB3 -0.14 0.05 -0.02 -0.04 1.99 1.84 3d6fB1 GLU 368 HG2 -0.10 0.05 0.02 -0.04 2.34 2.27 3d6fB1 GLU 368 HG3 -0.15 -0.10 0.02 -0.04 2.34 2.07 3d6fB1 ILE 369 H -0.26 0.47 -0.17 -0.55 8.25 7.74 3d6fB1 ILE 369 HA -0.05 0.05 0.36 -0.75 4.18 3.77 3d6fB1 ILE 369 HB -0.21 0.05 0.04 -0.04 1.89 1.74 3d6fB1 ILE 369 HG12 0.04 -0.02 -0.16 -0.04 1.49 1.31 3d6fB1 ILE 369 HG13 -0.16 0.11 -0.21 -0.04 1.21 0.91 3d6fB1 ILE 369 HG23 0.20 -0.00 -0.23 -0.04 0.93 0.85 3d6fB1 ILE 369 HD13 -0.11 0.03 -0.20 -0.04 0.88 0.56 3d6fB1 PHE 370 H -0.28 0.58 -0.14 -0.55 8.34 7.96 3d6fB1 PHE 370 HA -0.22 0.02 0.36 -0.75 4.62 4.03 3d6fB1 PHE 370 HB2 -0.45 0.08 0.09 -0.04 3.15 2.83 3d6fB1 PHE 370 HB3 -1.45 -0.03 -0.05 -0.04 3.06 1.49 3d6fB1 PHE 370 HD2 -0.24 -0.05 -0.13 -0.04 7.28 6.82 3d6fB1 PHE 370 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.25 3d6fB1 PHE 370 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 3d6fB1 ARG 371 H -0.04 0.42 -0.26 -0.55 8.46 8.02 3d6fB1 ARG 371 HA 0.06 0.03 0.49 -0.75 4.34 4.16 3d6fB1 ARG 371 HB2 -0.03 0.04 0.13 -0.04 1.90 2.00 3d6fB1 ARG 371 HB3 -0.05 0.13 0.15 -0.04 1.80 1.99 3d6fB1 ARG 371 HG2 0.03 -0.02 -0.11 -0.04 1.67 1.53 3d6fB1 ARG 371 HG3 0.03 -0.02 0.04 -0.04 1.67 1.68 3d6fB1 ARG 371 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3d6fB1 ARG 371 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 3d6fB1 LYS 372 H -0.02 0.51 -0.13 -0.55 8.42 8.22 3d6fB1 LYS 372 HA 0.06 0.00 0.47 -0.75 4.32 4.10 3d6fB1 LYS 372 HB2 0.01 0.16 0.17 -0.04 1.87 2.17 3d6fB1 LYS 372 HB3 0.12 -0.04 0.01 -0.04 1.79 1.84 3d6fB1 LYS 372 HG2 -0.20 -0.04 0.03 -0.04 1.46 1.20 3d6fB1 LYS 372 HG3 -0.17 0.14 0.05 -0.04 1.46 1.44 3d6fB1 LYS 372 HD2 -0.52 -0.03 -0.06 -0.04 1.69 1.04 3d6fB1 LYS 372 HD3 -1.15 -0.00 -0.02 -0.04 1.68 0.47 3d6fB1 LYS 372 HE2 -0.29 -0.02 -0.06 -0.04 2.99 2.58 3d6fB1 LYS 372 HE3 -0.59 -0.01 -0.06 -0.04 2.99 2.29 3d6fB1 VAL 373 H 0.02 0.49 -0.18 -0.55 8.24 8.02 3d6fB1 VAL 373 HA -0.46 0.02 0.44 -0.75 4.13 3.37 3d6fB1 VAL 373 HB 0.43 0.15 0.12 -0.04 2.12 2.78 3d6fB1 VAL 373 HG13 0.32 -0.02 -0.17 -0.04 0.97 1.06 3d6fB1 VAL 373 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 3d6fB1 ARG 374 H 0.25 0.50 -0.15 -0.55 8.46 8.51 3d6fB1 ARG 374 HA 0.30 0.03 0.42 -0.75 4.34 4.34 3d6fB1 ARG 374 HB2 0.18 0.11 0.19 -0.04 1.90 2.34 3d6fB1 ARG 374 HB3 0.17 -0.04 0.01 -0.04 1.80 1.91 3d6fB1 ARG 374 HG2 0.32 0.05 -0.06 -0.04 1.67 1.94 3d6fB1 ARG 374 HG3 0.29 0.16 -0.01 -0.04 1.67 2.06 3d6fB1 ARG 374 HD2 0.13 0.05 0.03 -0.04 3.22 3.39 3d6fB1 ARG 374 HD3 0.20 -0.18 -0.05 -0.04 3.22 3.14 3d6fB1 PHE 375 H 0.28 0.52 -0.14 -0.55 8.34 8.44 3d6fB1 PHE 375 HA 0.08 0.01 0.44 -0.75 4.62 4.39 3d6fB1 PHE 375 HB2 0.04 0.01 0.12 -0.04 3.15 3.27 3d6fB1 PHE 375 HB3 0.06 0.13 0.16 -0.04 3.06 3.36 3d6fB1 PHE 375 HD2 0.05 0.03 -0.06 -0.04 7.28 7.26 3d6fB1 PHE 375 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 3d6fB1 PHE 375 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 3d6fB1 SER 376 H 0.20 0.46 -0.25 -0.55 8.46 8.32 3d6fB1 SER 376 HA -0.01 -0.01 0.42 -0.75 4.49 4.14 3d6fB1 SER 376 HB2 0.04 -0.09 0.13 -0.04 3.95 3.99 3d6fB1 SER 376 HB3 0.23 0.04 0.14 -0.04 3.93 4.30 3d6fB1 PHE 377 H 0.21 0.39 -0.52 -0.55 8.34 7.86 3d6fB1 PHE 377 HA 0.01 0.08 0.77 -0.75 4.62 4.73 3d6fB1 PHE 377 HB2 0.05 0.14 0.18 -0.04 3.15 3.48 3d6fB1 PHE 377 HB3 0.03 0.15 0.27 -0.04 3.06 3.47 3d6fB1 PHE 377 HD2 0.07 0.17 0.06 -0.04 7.28 7.54 3d6fB1 PHE 377 HE2 0.11 -0.08 -0.05 -0.04 7.38 7.32 3d6fB1 PHE 377 HZ 0.13 -0.13 -0.33 -0.04 7.32 6.95 3d6fB1 GLU 378 H -0.10 0.46 -0.25 -0.55 8.60 8.16 3d6fB1 GLU 378 HA 0.01 0.01 0.19 -0.75 4.29 3.75 3d6fB1 GLU 378 HB2 -0.26 0.06 0.22 -0.04 2.09 2.08 3d6fB1 GLU 378 HB3 -0.35 -0.03 0.12 -0.04 1.99 1.69 3d6fB1 GLU 378 HG2 -0.09 -0.03 -0.09 -0.04 2.34 2.09 3d6fB1 GLU 378 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 3d6fB1 GLN 379 H -0.10 0.11 -0.21 -0.55 8.47 7.73 3d6fB1 GLN 379 HA -0.03 0.14 0.73 -0.75 4.36 4.44 3d6fB1 GLN 379 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.13 3d6fB1 GLN 379 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.94 3d6fB1 GLN 379 HG2 -0.13 -0.02 -0.01 -0.04 2.40 2.20 3d6fB1 GLN 379 HG3 -0.06 -0.03 0.00 -0.04 2.39 2.26 3d6fB1 GLN 379 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 3d6fB1 GLN 379 HE22 -0.10 -0.02 -0.06 -0.04 7.69 7.47 3d6fB1 PRO 380 HA 0.04 0.03 0.41 -0.51 4.44 4.41 3d6fB1 PRO 380 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 3d6fB1 PRO 380 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 3d6fB1 PRO 380 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 3d6fB1 PRO 380 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 3d6fB1 PRO 380 HD2 -0.00 0.00 0.23 -0.04 3.68 3.87 3d6fB1 PRO 380 HD3 -0.00 0.33 0.48 -0.04 3.65 4.41 3d6fB1 ASP 381 H -0.01 0.08 0.04 -0.55 8.40 7.96 3d6fB1 ASP 381 HA -0.04 0.24 0.79 -0.75 4.63 4.86 3d6fB1 ASP 381 HB2 -0.07 -0.18 0.21 -0.04 2.71 2.63 3d6fB1 ASP 381 HB3 -0.05 0.13 0.02 -0.04 2.70 2.76 3d6fB1 GLY 382 H -0.10 0.14 0.12 -0.55 8.43 8.04 3d6fB1 GLY 382 HA2 -0.08 0.13 0.47 -0.51 4.01 4.01 3d6fB1 GLY 382 HA3 -0.14 0.02 0.32 -0.51 4.01 3.70 3d6fB1 ARG 383 H -0.28 0.04 -0.30 -0.55 8.46 7.37 3d6fB1 ARG 383 HA -0.99 0.22 0.79 -0.75 4.34 3.61 3d6fB1 ARG 383 HB2 -0.61 -0.05 0.10 -0.04 1.90 1.30 3d6fB1 ARG 383 HB3 -1.60 -0.02 0.08 -0.04 1.80 0.22 3d6fB1 ARG 383 HG2 -1.48 -0.05 -0.03 -0.04 1.67 0.07 3d6fB1 ARG 383 HG3 -2.22 0.14 -0.04 -0.04 1.67 -0.49 3d6fB1 ARG 383 HD2 -0.47 -0.07 -0.32 -0.04 3.22 2.31 3d6fB1 ARG 383 HD3 -0.39 -0.02 -0.06 -0.04 3.22 2.71 3d6fB1 ALA 384 H 0.09 0.22 -0.14 -0.55 8.40 8.02 3d6fB1 ALA 384 HA 0.13 0.11 0.62 -0.75 4.34 4.45 3d6fB1 ALA 384 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 3d6fB1 GLN 385 H 0.18 0.39 0.25 -0.55 8.47 8.75 3d6fB1 GLN 385 HA 0.03 0.04 0.40 -0.75 4.36 4.08 3d6fB1 GLN 385 HB2 -0.12 0.04 0.20 -0.04 2.15 2.22 3d6fB1 GLN 385 HB3 0.19 0.09 -0.03 -0.04 2.02 2.23 3d6fB1 GLN 385 HG2 0.09 -0.02 -0.00 -0.04 2.40 2.43 3d6fB1 GLN 385 HG3 -0.60 0.11 -0.14 -0.04 2.39 1.72 3d6fB1 GLN 385 HE21 -0.03 -0.25 0.09 -0.04 6.97 6.74 3d6fB1 GLN 385 HE22 -0.36 0.56 0.12 -0.04 7.69 7.97 3d6fB1 MET 386 H -0.12 0.06 0.10 -0.55 8.47 7.97 3d6fB1 MET 386 HA -0.12 0.28 0.90 -0.75 4.52 4.83 3d6fB1 MET 386 HB2 0.00 0.05 -0.11 -0.04 2.15 2.06 3d6fB1 MET 386 HB3 -0.04 -0.13 0.11 -0.04 2.03 1.94 3d6fB1 MET 386 HG2 0.02 -0.06 -0.03 -0.04 2.63 2.52 3d6fB1 MET 386 HG3 0.00 0.01 -0.16 -0.04 2.56 2.37 3d6fB1 MET 386 HE3 0.09 0.04 -0.08 -0.04 2.10 2.11 3d6fB1 PRO 387 HA -0.45 0.07 0.10 -0.51 4.44 3.65 3d6fB1 PRO 387 HB2 0.06 -0.05 -0.12 -0.04 2.28 2.13 3d6fB1 PRO 387 HB3 -0.77 0.03 -0.04 -0.04 2.02 1.21 3d6fB1 PRO 387 HG2 -0.19 0.03 -0.08 -0.04 2.03 1.75 3d6fB1 PRO 387 HG3 -0.63 0.04 0.01 -0.04 2.03 1.41 3d6fB1 PRO 387 HD2 -0.16 0.12 0.15 -0.04 3.68 3.76 3d6fB1 PRO 387 HD3 -0.84 0.19 -0.10 -0.04 3.65 2.86 3d6fB1 THR 388 H -0.19 0.46 0.16 -0.55 8.28 8.17 3d6fB1 THR 388 HA 0.11 0.15 0.87 -0.75 4.39 4.76 3d6fB1 THR 388 HB -0.04 0.00 0.00 -0.04 4.32 4.24 3d6fB1 THR 388 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 3d6fB1 THR 389 H 0.13 0.18 0.14 -0.55 8.28 8.17 3d6fB1 THR 389 HA 0.19 0.29 1.00 -0.75 4.39 5.10 3d6fB1 THR 389 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 3d6fB1 THR 389 HG23 0.08 0.00 -0.06 -0.04 1.22 1.21 3d6fB1 GLU 390 H 0.09 0.66 0.30 -0.55 8.60 9.10 3d6fB1 GLU 390 HA 0.03 0.17 0.91 -0.75 4.29 4.64 3d6fB1 GLU 390 HB2 0.02 -0.05 -0.05 -0.04 2.09 1.96 3d6fB1 GLU 390 HB3 -0.00 -0.00 -0.01 -0.04 1.99 1.93 3d6fB1 GLU 390 HG2 0.02 -0.00 -0.65 -0.04 2.34 1.67 3d6fB1 GLU 390 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.12 3d6fB1 ARG 391 H 0.01 0.18 0.12 -0.55 8.46 8.21 3d6fB1 ARG 391 HA -0.00 0.06 0.30 -0.75 4.34 3.95 3d6fB1 ARG 391 HB2 -0.03 -0.02 -0.11 -0.04 1.90 1.70 3d6fB1 ARG 391 HB3 -0.03 0.04 -0.13 -0.04 1.80 1.64 3d6fB1 ARG 391 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.50 3d6fB1 ARG 391 HG3 -0.04 0.03 -0.02 -0.04 1.67 1.60 3d6fB1 ARG 391 HD2 -0.07 0.01 -0.03 -0.04 3.22 3.08 3d6fB1 ARG 391 HD3 -0.13 -0.01 -0.06 -0.04 3.22 2.99 3d6fB1 VAL 392 H 0.03 0.09 -0.06 -0.55 8.24 7.74 3d6fB1 VAL 392 HA 0.08 0.24 0.60 -0.75 4.13 4.29 3d6fB1 VAL 392 HB 0.03 0.02 0.10 -0.04 2.12 2.22 3d6fB1 VAL 392 HG13 0.03 -0.01 0.01 -0.04 0.97 0.97 3d6fB1 VAL 392 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.77 3d6fB1 THR 393 H 0.10 0.59 0.32 -0.55 8.28 8.74 3d6fB1 THR 393 HA 0.01 0.29 0.78 -0.75 4.39 4.72 3d6fB1 THR 393 HB 0.02 -0.07 0.27 -0.04 4.32 4.50 3d6fB1 THR 393 HG23 0.02 0.05 -0.19 -0.04 1.22 1.06 3d6fB1 LEU 394 H 0.03 0.18 0.06 -0.55 8.37 8.09 3d6fB1 LEU 394 HA -0.02 -0.04 0.65 -0.75 4.35 4.19 3d6fB1 LEU 394 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 3d6fB1 LEU 394 HB3 -0.01 0.16 0.07 -0.04 1.64 1.82 3d6fB1 LEU 394 HG 0.04 0.12 -0.11 -0.04 1.64 1.65 3d6fB1 LEU 394 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.89 3d6fB1 LEU 394 HD23 -0.04 -0.03 -0.20 -0.04 0.89 0.58 3d6fB1 THR 395 H -0.02 0.09 0.26 -0.55 8.28 8.05 3d6fB1 THR 395 HA -0.01 0.19 0.71 -0.75 4.39 4.53 3d6fB1 THR 395 HB -0.01 0.01 0.11 -0.04 4.32 4.40 3d6fB1 THR 395 HG23 -0.03 0.03 0.03 -0.04 1.22 1.21 3d6fB1 ARG 396 H -0.00 0.03 0.02 -0.55 8.46 7.96 3d6fB1 ARG 396 HA 0.02 0.20 0.75 -0.75 4.34 4.56 3d6fB1 ARG 396 HB2 0.02 -0.03 -0.04 -0.04 1.90 1.81 3d6fB1 ARG 396 HB3 0.06 0.06 0.10 -0.04 1.80 1.97 3d6fB1 ARG 396 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 3d6fB1 ARG 396 HG3 0.01 -0.05 -0.43 -0.04 1.67 1.16 3d6fB1 ARG 396 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 3d6fB1 ARG 396 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 3d6fB1 CYS 397 H 0.06 0.18 0.12 -0.55 8.50 8.31 3d6fB1 CYS 397 HA -0.05 0.03 0.70 -0.75 4.58 4.52 3d6fB1 CYS 397 HB2 0.19 0.05 0.12 -0.04 2.97 3.29 3d6fB1 CYS 397 HB3 -0.18 -0.05 -0.01 -0.04 2.97 2.69 3d6fB1 PHE 398 H -0.04 0.05 0.14 -0.55 8.34 7.94 3d6fB1 PHE 398 HA -0.04 0.26 0.88 -0.75 4.62 4.97 3d6fB1 PHE 398 HB2 -0.07 0.06 0.01 -0.04 3.15 3.11 3d6fB1 PHE 398 HB3 -0.16 -0.16 0.22 -0.04 3.06 2.92 3d6fB1 PHE 398 HD2 -0.04 -0.00 -0.00 -0.04 7.28 7.20 3d6fB1 PHE 398 HE2 0.02 0.05 -0.05 -0.04 7.38 7.36 3d6fB1 PHE 398 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 3d6fB1 TYR 399 H 0.16 0.31 0.05 -0.55 8.29 8.27 3d6fB1 TYR 399 HA -0.45 0.15 0.86 -0.75 4.56 4.36 3d6fB1 TYR 399 HB2 -0.74 0.04 0.07 -0.04 3.06 2.39 3d6fB1 TYR 399 HB3 -1.28 0.02 -0.06 -0.04 2.98 1.62 3d6fB1 TYR 399 HD2 -0.22 0.11 -0.24 -0.04 7.15 6.76 3d6fB1 TYR 399 HE2 -0.08 0.12 -0.18 -0.04 6.85 6.67 3d6fB1 LEU 400 H -0.37 0.28 0.18 -0.55 8.37 7.91 3d6fB1 LEU 400 HA -0.22 0.10 0.43 -0.75 4.35 3.90 3d6fB1 LEU 400 HB2 -0.19 0.09 0.14 -0.04 1.64 1.64 3d6fB1 LEU 400 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.47 3d6fB1 LEU 400 HG -0.14 0.00 0.02 -0.04 1.64 1.49 3d6fB1 LEU 400 HD13 -0.14 0.00 -0.02 -0.04 0.93 0.74 3d6fB1 LEU 400 HD23 -0.58 -0.01 -0.01 -0.04 0.89 0.25 3d6fB1 PHE 401 H -0.39 0.05 -0.22 -0.55 8.34 7.23 3d6fB1 PHE 401 HA 0.05 0.11 0.26 -0.75 4.62 4.28 3d6fB1 PHE 401 HB2 0.06 0.08 -0.06 -0.04 3.15 3.19 3d6fB1 PHE 401 HB3 0.01 -0.02 0.09 -0.04 3.06 3.10 3d6fB1 PHE 401 HD2 -0.03 0.07 -0.09 -0.04 7.28 7.19 3d6fB1 PHE 401 HE2 -0.09 -0.00 -0.01 -0.04 7.38 7.23 3d6fB1 PHE 401 HZ -0.19 -0.03 -0.02 -0.04 7.32 7.04 3d6fB1 PRO 402 HA 0.09 0.02 0.36 -0.51 4.44 4.40 3d6fB1 PRO 402 HB2 0.04 0.06 -0.06 -0.04 2.28 2.27 3d6fB1 PRO 402 HB3 0.03 0.02 0.00 -0.04 2.02 2.03 3d6fB1 PRO 402 HG2 0.06 0.05 -0.01 -0.04 2.03 2.08 3d6fB1 PRO 402 HG3 0.01 -0.03 -0.21 -0.04 2.03 1.77 3d6fB1 PRO 402 HD2 0.05 0.14 -0.01 -0.04 3.68 3.82 3d6fB1 PRO 402 HD3 -0.01 0.04 -0.24 -0.04 3.65 3.40 3d6fB1 GLY 403 H 0.04 0.11 0.16 -0.55 8.43 8.20 3d6fB1 GLY 403 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.80 3d6fB1 GLY 403 HA3 -0.08 0.19 0.76 -0.51 4.01 4.36 3d6fB1 HIS 404 H 0.18 0.55 -0.12 -0.55 8.41 8.47 3d6fB1 HIS 404 HA 0.02 0.18 0.72 -0.75 4.63 4.79 3d6fB1 HIS 404 HB2 0.09 0.20 0.08 -0.04 3.26 3.59 3d6fB1 HIS 404 HB3 -0.03 -0.05 0.05 -0.04 3.20 3.13 3d6fB1 HIS 404 HD2 -0.05 -0.03 -0.02 -0.04 6.97 6.82 3d6fB1 HIS 404 HE1 0.03 -0.00 -0.09 -0.04 7.75 7.65