============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 23 0.840 -9.209 -16.486 -21.985 -99.200 -91.000 TRP 25 1.040 -12.442 -10.624 -28.623 -99.200 -91.000 TRP6 25 1.020 -14.224 -9.852 -27.275 -99.200 -91.000 TYR 38 0.840 -11.646 -22.080 -27.709 -99.200 -91.000 HIS 39 0.900 -9.116 -25.319 -19.350 -99.200 -91.000 HIS 55 0.900 7.604 5.617 -25.155 -99.200 -91.000 PHE 57 1.000 10.463 7.912 -26.326 -99.200 -91.000 TYR 62 0.840 5.292 2.500 -23.762 -99.200 -91.000 PHE 64 1.000 2.185 -6.347 -32.539 -99.200 -91.000 TRP 65 1.040 3.518 -0.029 -36.448 -99.200 -91.000 TRP6 65 1.020 3.334 0.981 -38.586 -99.200 -91.000 TRP 76 1.040 -0.143 0.997 -22.130 -99.200 -91.000 TRP6 76 1.020 -1.411 -0.740 -21.146 -99.200 -91.000 HIS 91 0.900 -9.475 -3.476 -26.849 -99.200 -91.000 PHE 123 1.000 -7.255 -19.690 -30.459 -99.200 -91.000 TYR 126 0.840 -0.290 -10.342 -31.891 -99.200 -91.000 PHE 130 1.000 3.723 -1.789 -21.934 -99.200 -91.000 PHE 135 1.000 2.662 1.749 -18.548 -99.200 -91.000 TYR 139 0.840 -3.646 -13.836 -23.976 -99.200 -91.000 TYR 141 0.840 -9.385 -12.008 -25.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mfbD1 LEU 332 HA -0.00 0.04 0.14 -0.75 4.35 3.77 3mfbD1 LEU 332 HB2 0.00 -0.04 0.02 -0.04 1.64 1.58 3mfbD1 LEU 332 HB3 0.00 -0.13 -0.18 -0.04 1.64 1.29 3mfbD1 LEU 332 HG -0.00 0.24 -0.31 -0.04 1.64 1.53 3mfbD1 LEU 332 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 3mfbD1 LEU 332 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.81 3mfbD1 LEU 333 H 0.00 0.64 0.01 -0.55 8.37 8.48 3mfbD1 LEU 333 HA 0.00 0.09 0.58 -0.75 4.35 4.27 3mfbD1 LEU 333 HB2 0.00 0.14 0.07 -0.04 1.64 1.81 3mfbD1 LEU 333 HB3 0.00 -0.04 0.23 -0.04 1.64 1.79 3mfbD1 LEU 333 HG 0.01 -0.00 -0.01 -0.04 1.64 1.59 3mfbD1 LEU 333 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3mfbD1 LEU 333 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 3mfbD1 THR 334 H 0.00 0.56 -0.23 -0.55 8.28 8.07 3mfbD1 THR 334 HA 0.00 0.07 0.42 -0.75 4.39 4.13 3mfbD1 THR 334 HB 0.00 0.03 0.18 -0.04 4.32 4.50 3mfbD1 THR 334 HG23 0.00 0.08 -0.00 -0.04 1.22 1.25 3mfbD1 PRO 335 HA 0.01 0.13 0.47 -0.51 4.44 4.53 3mfbD1 PRO 335 HB2 0.01 0.02 0.05 -0.04 2.28 2.31 3mfbD1 PRO 335 HB3 0.01 0.10 0.11 -0.04 2.02 2.19 3mfbD1 PRO 335 HG2 0.00 0.09 0.10 -0.04 2.03 2.18 3mfbD1 PRO 335 HG3 0.01 0.09 0.12 -0.04 2.03 2.20 3mfbD1 PRO 335 HD2 0.00 0.09 0.23 -0.04 3.68 3.97 3mfbD1 PRO 335 HD3 0.00 0.11 0.25 -0.04 3.65 3.97 3mfbD1 GLU 336 H 0.01 0.10 -0.23 -0.55 8.60 7.94 3mfbD1 GLU 336 HA 0.01 0.13 0.45 -0.75 4.29 4.13 3mfbD1 GLU 336 HB2 0.01 -0.03 0.08 -0.04 2.09 2.10 3mfbD1 GLU 336 HB3 0.01 0.05 -0.05 -0.04 1.99 1.95 3mfbD1 GLU 336 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 3mfbD1 GLU 336 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 3mfbD1 LYS 337 H 0.01 0.09 -0.20 -0.55 8.42 7.75 3mfbD1 LYS 337 HA 0.01 0.07 0.46 -0.75 4.32 4.10 3mfbD1 LYS 337 HB2 0.00 0.04 0.13 -0.04 1.87 2.01 3mfbD1 LYS 337 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 3mfbD1 LYS 337 HG2 0.00 -0.17 0.13 -0.04 1.46 1.38 3mfbD1 LYS 337 HG3 0.00 0.45 0.21 -0.04 1.46 2.08 3mfbD1 LYS 337 HD2 0.00 0.01 0.04 -0.04 1.69 1.71 3mfbD1 LYS 337 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 3mfbD1 LYS 337 HE2 0.00 -0.05 0.03 -0.04 2.99 2.92 3mfbD1 LYS 337 HE3 0.00 0.12 0.05 -0.04 2.99 3.12 3mfbD1 LEU 338 H 0.01 0.58 -0.21 -0.55 8.37 8.20 3mfbD1 LEU 338 HA 0.01 0.05 0.33 -0.75 4.35 3.98 3mfbD1 LEU 338 HB2 0.01 0.07 0.06 -0.04 1.64 1.74 3mfbD1 LEU 338 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.51 3mfbD1 LEU 338 HG 0.01 0.09 -0.10 -0.04 1.64 1.59 3mfbD1 LEU 338 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 3mfbD1 LEU 338 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3mfbD1 LEU 339 H 0.01 0.37 -0.42 -0.55 8.37 7.78 3mfbD1 LEU 339 HA 0.00 0.01 0.44 -0.75 4.35 4.05 3mfbD1 LEU 339 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 3mfbD1 LEU 339 HB3 0.01 0.10 0.13 -0.04 1.64 1.84 3mfbD1 LEU 339 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 3mfbD1 LEU 339 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 3mfbD1 LEU 339 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 3mfbD1 GLU 340 H 0.01 0.41 -0.24 -0.55 8.60 8.22 3mfbD1 GLU 340 HA 0.01 0.00 0.42 -0.75 4.29 3.96 3mfbD1 GLU 340 HB2 0.01 0.02 0.15 -0.04 2.09 2.22 3mfbD1 GLU 340 HB3 0.01 0.19 0.18 -0.04 1.99 2.33 3mfbD1 GLU 340 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 3mfbD1 GLU 340 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3mfbD1 ALA 341 H 0.01 0.40 -0.30 -0.55 8.40 7.96 3mfbD1 ALA 341 HA 0.01 0.04 0.45 -0.75 4.34 4.08 3mfbD1 ALA 341 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 3mfbD1 ALA 342 H 0.00 0.50 -0.16 -0.55 8.40 8.20 3mfbD1 ALA 342 HA 0.01 0.27 0.32 -0.75 4.34 4.18 3mfbD1 ALA 342 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.23 3mfbD1 ASN 343 H 0.01 0.67 -0.11 -0.55 8.53 8.55 3mfbD1 ASN 343 HA 0.01 -0.01 0.38 -0.75 4.76 4.39 3mfbD1 ASN 343 HB2 0.01 0.11 0.12 -0.04 2.88 3.08 3mfbD1 ASN 343 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 3mfbD1 ASN 343 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.89 3mfbD1 ASN 343 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.63 3mfbD1 LYS 344 H 0.02 0.25 -0.59 -0.55 8.42 7.54 3mfbD1 LYS 344 HA 0.02 0.17 0.93 -0.75 4.32 4.69 3mfbD1 LYS 344 HB2 0.02 -0.05 0.16 -0.04 1.87 1.95 3mfbD1 LYS 344 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 3mfbD1 LYS 344 HG2 0.01 0.27 0.12 -0.04 1.46 1.82 3mfbD1 LYS 344 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.31 3mfbD1 LYS 344 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3mfbD1 LYS 344 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3mfbD1 LYS 344 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 3mfbD1 LYS 344 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 3mfbD1 GLN 345 H 0.03 0.53 -0.15 -0.55 8.47 8.33 3mfbD1 GLN 345 HA 0.05 0.10 0.48 -0.75 4.36 4.24 3mfbD1 GLN 345 HB2 0.05 0.09 0.25 -0.04 2.15 2.49 3mfbD1 GLN 345 HB3 0.07 -0.08 0.23 -0.04 2.02 2.20 3mfbD1 GLN 345 HG2 0.04 -0.06 -0.49 -0.04 2.40 1.85 3mfbD1 GLN 345 HG3 0.05 -0.07 -0.07 -0.04 2.39 2.26 3mfbD1 GLN 345 HE21 0.06 -0.08 0.08 -0.04 6.97 6.98 3mfbD1 GLN 345 HE22 0.04 0.12 -0.02 -0.04 7.69 7.79 3mfbD1 GLY 346 H 0.02 0.71 0.02 -0.55 8.43 8.64 3mfbD1 GLY 346 HA2 0.02 0.11 0.64 -0.51 4.01 4.27 3mfbD1 GLY 346 HA3 0.02 -0.06 0.38 -0.51 4.01 3.84 3mfbD1 THR 347 H 0.01 0.19 0.20 -0.55 8.28 8.13 3mfbD1 THR 347 HA 0.02 0.20 0.92 -0.75 4.39 4.78 3mfbD1 THR 347 HB 0.00 -0.00 -0.17 -0.04 4.32 4.11 3mfbD1 THR 347 HG23 0.01 0.00 -0.36 -0.04 1.22 0.83 3mfbD1 VAL 348 H 0.01 0.56 0.30 -0.55 8.24 8.56 3mfbD1 VAL 348 HA -0.00 0.13 0.70 -0.75 4.13 4.21 3mfbD1 VAL 348 HB 0.00 0.00 0.06 -0.04 2.12 2.14 3mfbD1 VAL 348 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3mfbD1 VAL 348 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 3mfbD1 PRO 349 HA -0.03 0.25 0.37 -0.51 4.44 4.52 3mfbD1 PRO 349 HB2 -0.03 0.04 -0.10 -0.04 2.28 2.15 3mfbD1 PRO 349 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.92 3mfbD1 PRO 349 HG2 -0.02 -0.11 -0.15 -0.04 2.03 1.71 3mfbD1 PRO 349 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.98 3mfbD1 PRO 349 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 3mfbD1 PRO 349 HD3 -0.01 0.15 0.10 -0.04 3.65 3.85 3mfbD1 SER 350 H -0.05 0.50 0.25 -0.55 8.46 8.61 3mfbD1 SER 350 HA -0.05 -0.08 0.59 -0.75 4.49 4.20 3mfbD1 SER 350 HB2 -0.07 0.02 -0.04 -0.04 3.95 3.81 3mfbD1 SER 350 HB3 -0.08 0.09 0.01 -0.04 3.93 3.90 3mfbD1 ARG 351 H -0.04 0.57 0.29 -0.55 8.46 8.72 3mfbD1 ARG 351 HA -0.03 0.04 0.51 -0.75 4.34 4.10 3mfbD1 ARG 351 HB2 -0.04 0.07 0.20 -0.04 1.90 2.09 3mfbD1 ARG 351 HB3 -0.02 0.02 0.17 -0.04 1.80 1.93 3mfbD1 ARG 351 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 3mfbD1 ARG 351 HG3 -0.06 0.02 0.17 -0.04 1.67 1.75 3mfbD1 ARG 351 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.13 3mfbD1 ARG 351 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 3mfbD1 VAL 352 H -0.07 0.12 -0.22 -0.55 8.24 7.51 3mfbD1 VAL 352 HA -0.07 0.35 1.09 -0.75 4.13 4.75 3mfbD1 VAL 352 HB 0.03 -0.05 -0.19 -0.04 2.12 1.87 3mfbD1 VAL 352 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 3mfbD1 VAL 352 HG23 -0.41 0.01 -0.12 -0.04 0.95 0.39 3mfbD1 ARG 353 H -0.20 0.49 0.32 -0.55 8.46 8.52 3mfbD1 ARG 353 HA -0.04 0.13 0.74 -0.75 4.34 4.42 3mfbD1 ARG 353 HB2 -0.18 -0.01 -0.02 -0.04 1.90 1.65 3mfbD1 ARG 353 HB3 -0.08 0.03 -0.01 -0.04 1.80 1.70 3mfbD1 ARG 353 HG2 -0.06 -0.00 -0.06 -0.04 1.67 1.50 3mfbD1 ARG 353 HG3 -0.14 -0.01 -0.48 -0.04 1.67 1.00 3mfbD1 ARG 353 HD2 -0.21 0.00 -0.23 -0.04 3.22 2.74 3mfbD1 ARG 353 HD3 -0.48 0.03 -0.04 -0.04 3.22 2.69 3mfbD1 TYR 354 H 0.41 0.17 0.13 -0.55 8.29 8.45 3mfbD1 TYR 354 HA -0.10 0.26 1.16 -0.75 4.56 5.13 3mfbD1 TYR 354 HB2 -0.67 -0.04 -0.04 -0.04 3.06 2.27 3mfbD1 TYR 354 HB3 -1.39 0.03 -0.03 -0.04 2.98 1.55 3mfbD1 TYR 354 HD2 -0.25 0.01 -0.33 -0.04 7.15 6.54 3mfbD1 TYR 354 HE2 -0.16 0.07 -0.23 -0.04 6.85 6.49 3mfbD1 GLN 355 H -0.18 0.68 0.40 -0.55 8.47 8.83 3mfbD1 GLN 355 HA 0.15 0.10 0.70 -0.75 4.36 4.55 3mfbD1 GLN 355 HB2 -0.49 0.06 -0.12 -0.04 2.15 1.56 3mfbD1 GLN 355 HB3 -0.04 -0.01 -0.11 -0.04 2.02 1.82 3mfbD1 GLN 355 HG2 -0.01 -0.13 -0.29 -0.04 2.40 1.93 3mfbD1 GLN 355 HG3 -0.12 0.19 0.13 -0.04 2.39 2.55 3mfbD1 GLN 355 HE21 -0.36 -0.16 -0.10 -0.04 6.97 6.31 3mfbD1 GLN 355 HE22 -0.44 0.66 -0.03 -0.04 7.69 7.85 3mfbD1 TRP 356 H 0.32 0.29 0.05 -0.55 7.97 8.09 3mfbD1 TRP 356 HA 0.11 0.25 0.64 -0.75 4.62 4.87 3mfbD1 TRP 356 HB2 0.08 -0.00 0.03 -0.04 3.23 3.30 3mfbD1 TRP 356 HB3 0.06 -0.04 0.02 -0.04 3.23 3.23 3mfbD1 TRP 356 HD1 0.19 0.08 -0.78 -0.04 7.22 6.67 3mfbD1 TRP 356 HE1 -0.42 0.15 -0.18 -0.04 10.20 9.71 3mfbD1 TRP 356 HE3 0.05 -0.06 -0.30 -0.04 7.59 7.24 3mfbD1 TRP 356 HZ2 -0.17 0.11 -0.35 -0.04 7.44 6.98 3mfbD1 TRP 356 HZ3 0.02 0.01 -0.12 -0.04 7.13 6.99 3mfbD1 TRP 356 HH2 -0.03 0.04 -0.04 -0.04 7.19 7.13 3mfbD1 GLU 358 HA 0.08 0.04 0.28 -0.75 4.29 3.93 3mfbD1 GLU 358 HB2 0.06 0.02 -0.03 -0.04 2.09 2.10 3mfbD1 GLU 358 HB3 0.04 -0.04 0.09 -0.04 1.99 2.04 3mfbD1 GLU 358 HG2 0.03 -0.12 -0.50 -0.04 2.34 1.71 3mfbD1 GLU 358 HG3 0.03 0.11 -0.21 -0.04 2.34 2.24 3mfbD1 ASP 359 H 0.04 0.59 0.11 -0.55 8.40 8.59 3mfbD1 ASP 359 HA 0.02 0.15 0.75 -0.75 4.63 4.79 3mfbD1 ASP 359 HB2 0.03 0.13 0.07 -0.04 2.71 2.90 3mfbD1 ASP 359 HB3 0.03 -0.09 0.26 -0.04 2.70 2.85 3mfbD1 GLU 360 H 0.02 0.31 0.15 -0.55 8.60 8.52 3mfbD1 GLU 360 HA 0.01 0.10 0.29 -0.75 4.29 3.94 3mfbD1 GLU 360 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 3mfbD1 GLU 360 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 3mfbD1 GLU 360 HG2 0.01 -0.00 0.12 -0.04 2.34 2.43 3mfbD1 GLU 360 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 3mfbD1 GLU 361 H 0.01 -0.06 -0.73 -0.55 8.60 7.27 3mfbD1 GLU 361 HA 0.01 0.25 0.88 -0.75 4.29 4.67 3mfbD1 GLU 361 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 3mfbD1 GLU 361 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 3mfbD1 GLU 361 HG2 0.01 0.06 -0.06 -0.04 2.34 2.31 3mfbD1 GLU 361 HG3 0.01 -0.07 -0.14 -0.04 2.34 2.09 3mfbD1 THR 362 H 0.01 0.19 0.12 -0.55 8.28 8.05 3mfbD1 THR 362 HA 0.01 0.27 0.96 -0.75 4.39 4.87 3mfbD1 THR 362 HB 0.01 0.04 0.13 -0.04 4.32 4.46 3mfbD1 THR 362 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 3mfbD1 GLY 363 H 0.01 0.59 0.28 -0.55 8.43 8.76 3mfbD1 GLY 363 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 3mfbD1 GLY 363 HA3 0.00 0.14 0.58 -0.51 4.01 4.22 3mfbD1 ARG 364 H 0.02 -0.08 -0.41 -0.55 8.46 7.43 3mfbD1 ARG 364 HA 0.02 0.10 0.45 -0.75 4.34 4.15 3mfbD1 ARG 364 HB2 0.03 -0.10 0.05 -0.04 1.90 1.83 3mfbD1 ARG 364 HB3 0.04 0.10 0.03 -0.04 1.80 1.93 3mfbD1 ARG 364 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 3mfbD1 ARG 364 HG3 0.01 0.03 -0.04 -0.04 1.67 1.63 3mfbD1 ARG 364 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3mfbD1 ARG 364 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 3mfbD1 LEU 365 H 0.06 0.15 0.22 -0.55 8.37 8.26 3mfbD1 LEU 365 HA 0.14 0.21 0.93 -0.75 4.35 4.87 3mfbD1 LEU 365 HB2 0.09 -0.03 0.06 -0.04 1.64 1.72 3mfbD1 LEU 365 HB3 0.35 -0.02 0.02 -0.04 1.64 1.95 3mfbD1 LEU 365 HG 0.01 0.09 -0.09 -0.04 1.64 1.60 3mfbD1 LEU 365 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 3mfbD1 LEU 365 HD23 0.08 0.03 -0.19 -0.04 0.89 0.77 3mfbD1 LYS 366 H 0.25 0.28 0.18 -0.55 8.42 8.58 3mfbD1 LYS 366 HA 0.19 0.12 0.81 -0.75 4.32 4.68 3mfbD1 LYS 366 HB2 0.07 -0.01 -0.18 -0.04 1.87 1.71 3mfbD1 LYS 366 HB3 0.05 0.00 0.01 -0.04 1.79 1.82 3mfbD1 LYS 366 HG2 -0.03 0.20 -0.24 -0.04 1.46 1.34 3mfbD1 LYS 366 HG3 0.02 -0.02 0.09 -0.04 1.46 1.51 3mfbD1 LYS 366 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.58 3mfbD1 LYS 366 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.54 3mfbD1 LYS 366 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.86 3mfbD1 LYS 366 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.96 3mfbD1 ALA 367 H -0.12 0.13 0.16 -0.55 8.40 8.02 3mfbD1 ALA 367 HA -0.71 0.24 0.74 -0.75 4.34 3.85 3mfbD1 ALA 367 HB3 -0.77 0.00 0.08 -0.04 1.41 0.68 3mfbD1 VAL 368 H -0.28 0.67 0.44 -0.55 8.24 8.53 3mfbD1 VAL 368 HA -0.20 0.20 0.75 -0.75 4.13 4.12 3mfbD1 VAL 368 HB -0.40 -0.01 0.09 -0.04 2.12 1.76 3mfbD1 VAL 368 HG13 -0.12 -0.02 -0.26 -0.04 0.97 0.53 3mfbD1 VAL 368 HG23 -0.14 0.01 -0.08 -0.04 0.95 0.70 3mfbD1 GLY 369 H -0.38 0.51 0.35 -0.55 8.43 8.36 3mfbD1 GLY 369 HA2 -0.59 0.26 1.16 -0.51 4.01 4.33 3mfbD1 GLY 369 HA3 -0.95 -0.01 0.30 -0.51 4.01 2.84 3mfbD1 TYR 370 H -0.30 0.57 0.38 -0.55 8.29 8.38 3mfbD1 TYR 370 HA -0.22 0.19 0.90 -0.75 4.56 4.67 3mfbD1 TYR 370 HB2 -0.01 -0.04 -0.10 -0.04 3.06 2.88 3mfbD1 TYR 370 HB3 -0.03 0.08 -0.02 -0.04 2.98 2.97 3mfbD1 TYR 370 HD2 0.06 0.06 -0.16 -0.04 7.15 7.07 3mfbD1 TYR 370 HE2 -0.13 -0.04 -0.19 -0.04 6.85 6.46 3mfbD1 HIS 371 H -0.01 0.21 0.17 -0.55 8.41 8.24 3mfbD1 HIS 371 HA -0.06 0.28 0.92 -0.75 4.63 5.01 3mfbD1 HIS 371 HB2 -0.01 -0.04 0.19 -0.04 3.26 3.36 3mfbD1 HIS 371 HB3 -0.03 0.05 0.07 -0.04 3.20 3.26 3mfbD1 HIS 371 HD2 -0.07 0.12 -0.02 -0.04 6.97 6.96 3mfbD1 HIS 371 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.61 3mfbD1 THR 372 H 0.03 0.60 0.21 -0.55 8.28 8.57 3mfbD1 THR 372 HA -0.02 0.08 0.52 -0.75 4.39 4.22 3mfbD1 THR 372 HB -0.08 -0.16 -0.14 -0.04 4.32 3.91 3mfbD1 THR 372 HG23 -0.10 0.03 -0.18 -0.04 1.22 0.93 3mfbD1 SER 373 H -0.03 0.12 0.06 -0.55 8.46 8.06 3mfbD1 SER 373 HA -0.02 0.34 0.87 -0.75 4.49 4.92 3mfbD1 SER 373 HB2 -0.01 0.13 -0.09 -0.04 3.95 3.94 3mfbD1 SER 373 HB3 -0.02 -0.08 0.04 -0.04 3.93 3.84 3mfbD1 GLU 375 HA -0.02 0.00 0.29 -0.75 4.29 3.82 3mfbD1 GLU 375 HB2 -0.01 0.00 0.08 -0.04 2.09 2.11 3mfbD1 GLU 375 HB3 -0.01 -0.09 -0.07 -0.04 1.99 1.78 3mfbD1 GLU 375 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 3mfbD1 GLU 375 HG3 -0.01 0.04 -0.24 -0.04 2.34 2.09 3mfbD1 SER 376 H -0.02 0.06 -1.10 -0.55 8.46 6.86 3mfbD1 SER 376 HA -0.02 0.04 0.41 -0.75 4.49 4.16 3mfbD1 SER 376 HB2 -0.02 0.01 0.09 -0.04 3.95 3.98 3mfbD1 SER 376 HB3 -0.03 0.16 0.24 -0.04 3.93 4.25 3mfbD1 GLY 377 H -0.04 0.43 0.21 -0.55 8.43 8.49 3mfbD1 GLY 377 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 3mfbD1 GLY 377 HA3 -0.03 0.24 0.84 -0.51 4.01 4.55 3mfbD1 ARG 378 H -0.06 0.09 -0.05 -0.55 8.46 7.89 3mfbD1 ARG 378 HA -0.09 0.23 0.79 -0.75 4.34 4.52 3mfbD1 ARG 378 HB2 -0.07 0.00 0.02 -0.04 1.90 1.81 3mfbD1 ARG 378 HB3 -0.14 0.02 0.11 -0.04 1.80 1.75 3mfbD1 ARG 378 HG2 -0.23 0.05 0.12 -0.04 1.67 1.57 3mfbD1 ARG 378 HG3 -0.09 -0.04 0.05 -0.04 1.67 1.55 3mfbD1 ARG 378 HD2 -0.09 0.01 0.04 -0.04 3.22 3.15 3mfbD1 ARG 378 HD3 -0.09 0.03 -0.04 -0.04 3.22 3.08 3mfbD1 ASP 379 H -0.07 0.05 -0.52 -0.55 8.40 7.31 3mfbD1 ASP 379 HA -0.11 0.27 0.66 -0.75 4.63 4.70 3mfbD1 ASP 379 HB2 -0.06 0.09 0.04 -0.04 2.71 2.74 3mfbD1 ASP 379 HB3 -0.06 -0.09 -0.10 -0.04 2.70 2.42 3mfbD1 GLN 380 H -0.07 0.13 -0.27 -0.55 8.47 7.71 3mfbD1 GLN 380 HA -0.04 0.13 0.48 -0.75 4.36 4.17 3mfbD1 GLN 380 HB2 -0.04 0.05 0.00 -0.04 2.15 2.12 3mfbD1 GLN 380 HB3 -0.02 0.00 -0.16 -0.04 2.02 1.80 3mfbD1 GLN 380 HG2 -0.03 -0.07 -0.13 -0.04 2.40 2.13 3mfbD1 GLN 380 HG3 -0.02 0.03 -0.09 -0.04 2.39 2.26 3mfbD1 GLN 380 HE21 -0.02 0.01 -0.13 -0.04 6.97 6.79 3mfbD1 GLN 380 HE22 -0.02 -0.02 -0.16 -0.04 7.69 7.45 3mfbD1 VAL 381 H -0.01 0.62 0.26 -0.55 8.24 8.55 3mfbD1 VAL 381 HA -0.01 0.16 0.86 -0.75 4.13 4.38 3mfbD1 VAL 381 HB 0.05 0.04 0.03 -0.04 2.12 2.20 3mfbD1 VAL 381 HG13 0.21 0.01 -0.28 -0.04 0.97 0.87 3mfbD1 VAL 381 HG23 0.04 0.02 -0.21 -0.04 0.95 0.75 3mfbD1 ARG 382 H -0.03 0.19 0.09 -0.55 8.46 8.16 3mfbD1 ARG 382 HA 0.03 0.18 0.58 -0.75 4.34 4.38 3mfbD1 ARG 382 HB2 -0.03 0.03 0.18 -0.04 1.90 2.04 3mfbD1 ARG 382 HB3 0.12 0.07 -0.01 -0.04 1.80 1.94 3mfbD1 ARG 382 HG2 0.04 0.07 -0.01 -0.04 1.67 1.72 3mfbD1 ARG 382 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 3mfbD1 ARG 382 HD2 0.10 -0.02 0.02 -0.04 3.22 3.28 3mfbD1 ARG 382 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 3mfbD1 VAL 383 H 0.04 0.70 0.27 -0.55 8.24 8.70 3mfbD1 VAL 383 HA 0.02 0.18 0.97 -0.75 4.13 4.55 3mfbD1 VAL 383 HB 0.01 -0.03 -0.24 -0.04 2.12 1.82 3mfbD1 VAL 383 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.80 3mfbD1 VAL 383 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 3mfbD1 ARG 384 H -0.10 0.70 0.38 -0.55 8.46 8.88 3mfbD1 ARG 384 HA -0.04 0.20 0.98 -0.75 4.34 4.73 3mfbD1 ARG 384 HB2 -0.63 -0.05 -0.03 -0.04 1.90 1.14 3mfbD1 ARG 384 HB3 -0.22 0.03 -0.01 -0.04 1.80 1.56 3mfbD1 ARG 384 HG2 0.03 -0.04 -0.62 -0.04 1.67 1.00 3mfbD1 ARG 384 HG3 -0.21 -0.05 -0.14 -0.04 1.67 1.24 3mfbD1 ARG 384 HD2 0.20 -0.04 0.05 -0.04 3.22 3.40 3mfbD1 ARG 384 HD3 0.07 0.17 0.18 -0.04 3.22 3.60 3mfbD1 LEU 385 H -0.02 0.22 0.16 -0.55 8.37 8.18 3mfbD1 LEU 385 HA -0.11 0.13 0.81 -0.75 4.35 4.43 3mfbD1 LEU 385 HB2 -0.02 -0.05 -0.01 -0.04 1.64 1.52 3mfbD1 LEU 385 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 3mfbD1 LEU 385 HG 0.00 0.20 -0.24 -0.04 1.64 1.56 3mfbD1 LEU 385 HD13 -0.02 0.04 -0.17 -0.04 0.93 0.73 3mfbD1 LEU 385 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3mfbD1 LEU 386 H -0.22 0.87 0.35 -0.55 8.37 8.82 3mfbD1 LEU 386 HA -0.02 0.11 0.54 -0.75 4.35 4.22 3mfbD1 LEU 386 HB2 -0.53 -0.00 0.04 -0.04 1.64 1.11 3mfbD1 LEU 386 HB3 -0.17 -0.06 -0.11 -0.04 1.64 1.26 3mfbD1 LEU 386 HG -0.46 -0.00 -0.20 -0.04 1.64 0.94 3mfbD1 LEU 386 HD13 -1.42 -0.01 -0.29 -0.04 0.93 -0.83 3mfbD1 LEU 386 HD23 -0.09 -0.00 -0.37 -0.04 0.89 0.39 3mfbD1 LYS 387 H 0.09 0.65 0.39 -0.55 8.42 9.00 3mfbD1 LYS 387 HA 0.08 0.14 0.93 -0.75 4.32 4.72 3mfbD1 LYS 387 HB2 0.07 0.03 0.15 -0.04 1.87 2.07 3mfbD1 LYS 387 HB3 0.02 0.00 0.01 -0.04 1.79 1.79 3mfbD1 LYS 387 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 3mfbD1 LYS 387 HG3 0.05 0.10 -0.04 -0.04 1.46 1.53 3mfbD1 LYS 387 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.52 3mfbD1 LYS 387 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 3mfbD1 LYS 387 HE2 -0.10 -0.03 0.01 -0.04 2.99 2.83 3mfbD1 LYS 387 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 3mfbD1 HIS 388 H 0.11 0.16 0.20 -0.55 8.41 8.32 3mfbD1 HIS 388 HA -0.32 0.18 0.81 -0.75 4.63 4.55 3mfbD1 HIS 388 HB2 -0.08 -0.01 0.13 -0.04 3.26 3.26 3mfbD1 HIS 388 HB3 -0.62 -0.03 0.16 -0.04 3.20 2.66 3mfbD1 HIS 388 HD2 0.07 -0.04 -0.02 -0.04 6.97 6.93 3mfbD1 HIS 388 HE1 -0.33 -0.00 -0.16 -0.04 7.75 7.21 3mfbD1 ASP 389 H -0.10 1.04 0.36 -0.55 8.40 9.15 3mfbD1 ASP 389 HA -0.04 0.14 0.85 -0.75 4.63 4.82 3mfbD1 ASP 389 HB2 0.05 0.05 -0.06 -0.04 2.71 2.70 3mfbD1 ASP 389 HB3 0.02 -0.01 0.12 -0.04 2.70 2.78 3mfbD1 PHE 390 H -0.18 0.26 -0.01 -0.55 8.34 7.86 3mfbD1 PHE 390 HA -0.02 0.04 0.42 -0.75 4.62 4.31 3mfbD1 PHE 390 HB2 -0.06 0.04 0.11 -0.04 3.15 3.20 3mfbD1 PHE 390 HB3 -0.08 0.03 0.02 -0.04 3.06 2.99 3mfbD1 PHE 390 HD2 -0.20 0.02 0.03 -0.04 7.28 7.09 3mfbD1 PHE 390 HE2 -0.35 0.02 0.01 -0.04 7.38 7.02 3mfbD1 PHE 390 HZ -0.22 -0.01 0.01 -0.04 7.32 7.06 3mfbD1 PRO 391 HA 0.07 0.08 0.40 -0.51 4.44 4.48 3mfbD1 PRO 391 HB2 0.06 0.03 -0.04 -0.04 2.28 2.29 3mfbD1 PRO 391 HB3 0.05 0.04 0.06 -0.04 2.02 2.14 3mfbD1 PRO 391 HG2 0.07 0.06 0.04 -0.04 2.03 2.15 3mfbD1 PRO 391 HG3 0.08 0.05 0.05 -0.04 2.03 2.16 3mfbD1 PRO 391 HD2 0.08 0.05 -0.05 -0.04 3.68 3.72 3mfbD1 PRO 391 HD3 0.20 0.06 0.15 -0.04 3.65 4.02 3mfbD1 ASN 392 H 0.05 0.17 -0.55 -0.55 8.53 7.66 3mfbD1 ASN 392 HA 0.04 0.23 0.90 -0.75 4.76 5.17 3mfbD1 ASN 392 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.84 3mfbD1 ASN 392 HB3 0.03 0.01 0.04 -0.04 2.79 2.83 3mfbD1 ASN 392 HD21 0.06 0.00 -0.09 -0.04 7.03 6.95 3mfbD1 ASN 392 HD22 0.06 -0.02 -0.09 -0.04 7.74 7.65 3mfbD1 ASN 393 H 0.07 0.30 -0.15 -0.55 8.53 8.21 3mfbD1 ASN 393 HA 0.12 -0.06 0.34 -0.75 4.76 4.41 3mfbD1 ASN 393 HB2 0.05 0.13 -0.13 -0.04 2.88 2.89 3mfbD1 ASN 393 HB3 0.08 -0.08 0.19 -0.04 2.79 2.94 3mfbD1 ASN 393 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 3mfbD1 ASN 393 HD22 0.05 0.01 -0.18 -0.04 7.74 7.58 3mfbD1 ARG 394 H -0.02 0.38 -0.00 -0.55 8.46 8.26 3mfbD1 ARG 394 HA -0.01 0.15 0.74 -0.75 4.34 4.47 3mfbD1 ARG 394 HB2 0.02 -0.09 -0.21 -0.04 1.90 1.58 3mfbD1 ARG 394 HB3 0.05 -0.04 -0.04 -0.04 1.80 1.73 3mfbD1 ARG 394 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 3mfbD1 ARG 394 HG3 0.02 0.40 -0.76 -0.04 1.67 1.29 3mfbD1 ARG 394 HD2 0.01 -0.06 -0.12 -0.04 3.22 3.01 3mfbD1 ARG 394 HD3 0.01 0.04 -0.08 -0.04 3.22 3.14 3mfbD1 TYR 395 H 0.20 0.58 0.33 -0.55 8.29 8.85 3mfbD1 TYR 395 HA -0.10 0.19 0.93 -0.75 4.56 4.82 3mfbD1 TYR 395 HB2 0.14 0.07 0.18 -0.04 3.06 3.40 3mfbD1 TYR 395 HB3 -0.14 -0.01 -0.06 -0.04 2.98 2.74 3mfbD1 TYR 395 HD2 0.10 0.11 -0.17 -0.04 7.15 7.15 3mfbD1 TYR 395 HE2 0.25 -0.01 -0.07 -0.04 6.85 6.98 3mfbD1 GLU 396 H 0.13 0.69 0.38 -0.55 8.60 9.25 3mfbD1 GLU 396 HA 0.12 0.36 0.98 -0.75 4.29 5.00 3mfbD1 GLU 396 HB2 0.19 -0.04 0.02 -0.04 2.09 2.22 3mfbD1 GLU 396 HB3 0.11 0.04 -0.11 -0.04 1.99 1.99 3mfbD1 GLU 396 HG2 0.13 0.00 -0.13 -0.04 2.34 2.30 3mfbD1 GLU 396 HG3 0.27 -0.03 -0.09 -0.04 2.34 2.44 3mfbD1 PHE 397 H 0.13 0.56 0.35 -0.55 8.34 8.83 3mfbD1 PHE 397 HA 0.09 0.19 0.94 -0.75 4.62 5.09 3mfbD1 PHE 397 HB2 -0.11 0.05 -0.13 -0.04 3.15 2.92 3mfbD1 PHE 397 HB3 -0.12 -0.02 0.06 -0.04 3.06 2.95 3mfbD1 PHE 397 HD2 -0.18 0.01 -0.08 -0.04 7.28 6.98 3mfbD1 PHE 397 HE2 -0.59 0.03 -0.12 -0.04 7.38 6.66 3mfbD1 PHE 397 HZ -0.32 -0.01 -0.11 -0.04 7.32 6.84 3mfbD1 TRP 398 H 0.03 0.28 0.12 -0.55 7.97 7.85 3mfbD1 TRP 398 HA -0.44 0.03 0.97 -0.75 4.62 4.43 3mfbD1 TRP 398 HB2 -0.19 0.00 0.11 -0.04 3.23 3.11 3mfbD1 TRP 398 HB3 -0.20 0.14 -0.03 -0.04 3.23 3.10 3mfbD1 TRP 398 HD1 -0.10 -0.12 -0.43 -0.04 7.22 6.54 3mfbD1 TRP 398 HE1 -0.04 0.00 -0.15 -0.04 10.20 9.97 3mfbD1 TRP 398 HE3 -0.09 0.14 -0.21 -0.04 7.59 7.39 3mfbD1 TRP 398 HZ2 -0.03 -0.00 -0.09 -0.04 7.44 7.27 3mfbD1 TRP 398 HZ3 -0.04 0.07 -0.37 -0.04 7.13 6.75 3mfbD1 TRP 398 HH2 -0.03 0.06 -0.15 -0.04 7.19 7.02 3mfbD1 GLU 399 H -0.45 0.10 0.13 -0.55 8.60 7.84 3mfbD1 GLU 399 HA -0.39 0.11 0.46 -0.75 4.29 3.72 3mfbD1 GLU 399 HB2 -0.11 -0.02 0.02 -0.04 2.09 1.93 3mfbD1 GLU 399 HB3 0.04 0.05 0.07 -0.04 1.99 2.11 3mfbD1 GLU 399 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 3mfbD1 GLU 399 HG3 -0.20 -0.05 0.01 -0.04 2.34 2.05 3mfbD1 GLU 400 H 0.09 0.14 0.14 -0.55 8.60 8.42 3mfbD1 GLU 400 HA 0.05 0.05 0.46 -0.75 4.29 4.10 3mfbD1 GLU 400 HB2 0.09 0.00 0.18 -0.04 2.09 2.32 3mfbD1 GLU 400 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 3mfbD1 GLU 400 HG2 0.13 0.01 0.10 -0.04 2.34 2.53 3mfbD1 GLU 400 HG3 0.09 0.03 0.06 -0.04 2.34 2.49 3mfbD1 GLY 401 H 0.05 0.15 0.20 -0.55 8.43 8.29 3mfbD1 GLY 401 HA2 0.05 -0.00 0.32 -0.51 4.01 3.86 3mfbD1 GLY 401 HA3 0.04 0.08 0.46 -0.51 4.01 4.07 3mfbD1 ALA 402 H 0.07 0.37 -0.29 -0.55 8.40 8.00 3mfbD1 ALA 402 HA -0.02 0.07 0.50 -0.75 4.34 4.14 3mfbD1 ALA 402 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 3mfbD1 THR 403 H -0.06 0.14 0.15 -0.55 8.28 7.96 3mfbD1 THR 403 HA 0.19 0.19 0.76 -0.75 4.39 4.77 3mfbD1 THR 403 HB 0.03 -0.02 0.15 -0.04 4.32 4.45 3mfbD1 THR 403 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 3mfbD1 GLY 404 H -0.45 0.17 -0.15 -0.55 8.43 7.46 3mfbD1 GLY 404 HA2 -1.02 0.11 0.42 -0.51 4.01 3.02 3mfbD1 GLY 404 HA3 -0.49 0.06 0.26 -0.51 4.01 3.33 3mfbD1 PRO 405 HA -1.61 -0.00 0.37 -0.51 4.44 2.69 3mfbD1 PRO 405 HB2 -0.26 0.07 -0.13 -0.04 2.28 1.92 3mfbD1 PRO 405 HB3 -0.24 -0.01 -0.00 -0.04 2.02 1.73 3mfbD1 PRO 405 HG2 -0.29 0.05 0.01 -0.04 2.03 1.76 3mfbD1 PRO 405 HG3 -0.14 0.04 -0.01 -0.04 2.03 1.89 3mfbD1 PRO 405 HD2 -0.44 0.11 0.17 -0.04 3.68 3.48 3mfbD1 PRO 405 HD3 -0.42 0.11 0.10 -0.04 3.65 3.39 3mfbD1 THR 406 H -0.48 0.52 0.46 -0.55 8.28 8.24 3mfbD1 THR 406 HA -0.25 0.15 0.86 -0.75 4.39 4.39 3mfbD1 THR 406 HB -0.24 0.05 0.10 -0.04 4.32 4.19 3mfbD1 THR 406 HG23 -0.08 0.00 -0.00 -0.04 1.22 1.10 3mfbD1 ILE 407 H -0.10 0.28 0.32 -0.55 8.25 8.21 3mfbD1 ILE 407 HA -0.06 0.30 1.02 -0.75 4.18 4.68 3mfbD1 ILE 407 HB 0.13 -0.11 0.04 -0.04 1.89 1.91 3mfbD1 ILE 407 HG12 0.00 0.13 -0.21 -0.04 1.49 1.38 3mfbD1 ILE 407 HG13 0.08 -0.15 -0.35 -0.04 1.21 0.75 3mfbD1 ILE 407 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 3mfbD1 ILE 407 HD13 0.07 0.00 -0.16 -0.04 0.88 0.76 3mfbD1 LEU 408 H -0.04 0.93 0.42 -0.55 8.37 9.13 3mfbD1 LEU 408 HA 0.08 0.29 1.12 -0.75 4.35 5.08 3mfbD1 LEU 408 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 3mfbD1 LEU 408 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 3mfbD1 LEU 408 HG -0.07 -0.06 -0.43 -0.04 1.64 1.04 3mfbD1 LEU 408 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 3mfbD1 LEU 408 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 3mfbD1 TRP 409 H 0.23 0.49 0.25 -0.55 7.97 8.40 3mfbD1 TRP 409 HA -0.03 0.37 0.78 -0.75 4.62 4.99 3mfbD1 TRP 409 HB2 -0.02 0.06 -0.22 -0.04 3.23 3.00 3mfbD1 TRP 409 HB3 0.09 -0.09 0.04 -0.04 3.23 3.23 3mfbD1 TRP 409 HD1 -0.01 -0.07 -0.46 -0.04 7.22 6.65 3mfbD1 TRP 409 HE1 -1.88 0.04 -0.19 -0.04 10.20 8.13 3mfbD1 TRP 409 HE3 -0.01 0.05 -0.30 -0.04 7.59 7.28 3mfbD1 TRP 409 HZ2 -0.38 0.06 -0.07 -0.04 7.44 7.01 3mfbD1 TRP 409 HZ3 0.02 0.02 -0.15 -0.04 7.13 6.98 3mfbD1 TRP 409 HH2 -0.03 0.06 -0.08 -0.04 7.19 7.10 3mfbD1 THR 410 H -0.23 0.28 0.11 -0.55 8.28 7.89 3mfbD1 THR 410 HA 0.11 0.25 1.06 -0.75 4.39 5.06 3mfbD1 THR 410 HB -0.08 -0.10 0.18 -0.04 4.32 4.28 3mfbD1 THR 410 HG23 0.02 0.10 0.11 -0.04 1.22 1.42 3mfbD1 PRO 411 HA 0.23 0.07 0.33 -0.51 4.44 4.56 3mfbD1 PRO 411 HB2 0.39 0.05 0.06 -0.04 2.28 2.74 3mfbD1 PRO 411 HB3 0.79 0.01 0.04 -0.04 2.02 2.81 3mfbD1 PRO 411 HG2 0.20 0.07 -0.05 -0.04 2.03 2.20 3mfbD1 PRO 411 HG3 0.30 -0.00 -0.03 -0.04 2.03 2.25 3mfbD1 PRO 411 HD2 0.13 0.32 0.23 -0.04 3.68 4.31 3mfbD1 PRO 411 HD3 0.38 0.13 0.10 -0.04 3.65 4.21 3mfbD1 ASP 412 H 0.02 -0.00 -0.87 -0.55 8.40 7.00 3mfbD1 ASP 412 HA 0.05 0.14 0.62 -0.75 4.63 4.69 3mfbD1 ASP 412 HB2 0.00 -0.02 0.01 -0.04 2.71 2.66 3mfbD1 ASP 412 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 3mfbD1 ASN 413 H -0.11 0.24 0.03 -0.55 8.53 8.14 3mfbD1 ASN 413 HA -0.07 0.09 0.69 -0.75 4.76 4.72 3mfbD1 ASN 413 HB2 -0.25 -0.12 0.19 -0.04 2.88 2.65 3mfbD1 ASN 413 HB3 -0.16 0.20 0.08 -0.04 2.79 2.86 3mfbD1 ASN 413 HD21 -0.08 -0.05 -0.04 -0.04 7.03 6.82 3mfbD1 ASN 413 HD22 -0.11 0.08 -0.03 -0.04 7.74 7.64 3mfbD1 PRO 414 HA -0.40 0.13 0.40 -0.51 4.44 4.06 3mfbD1 PRO 414 HB2 -1.24 -0.19 0.05 -0.04 2.28 0.86 3mfbD1 PRO 414 HB3 -0.18 -0.02 -0.03 -0.04 2.02 1.75 3mfbD1 PRO 414 HG2 -0.31 0.01 -0.11 -0.04 2.03 1.58 3mfbD1 PRO 414 HG3 0.12 0.03 -0.04 -0.04 2.03 2.10 3mfbD1 PRO 414 HD2 -0.06 0.08 0.34 -0.04 3.68 4.00 3mfbD1 PRO 414 HD3 0.01 0.15 -0.32 -0.04 3.65 3.46 3mfbD1 GLY 415 H -2.43 0.06 0.04 -0.55 8.43 5.56 3mfbD1 GLY 415 HA2 -1.04 0.00 0.28 -0.51 4.01 2.75 3mfbD1 GLY 415 HA3 -0.50 0.28 0.87 -0.51 4.01 4.15 3mfbD1 ILE 416 H -0.10 0.12 0.09 -0.55 8.25 7.81 3mfbD1 ILE 416 HA 0.07 0.17 0.63 -0.75 4.18 4.30 3mfbD1 ILE 416 HB 0.08 -0.01 0.04 -0.04 1.89 1.96 3mfbD1 ILE 416 HG12 0.42 -0.08 -0.07 -0.04 1.49 1.72 3mfbD1 ILE 416 HG13 0.19 0.04 -0.13 -0.04 1.21 1.27 3mfbD1 ILE 416 HG23 -0.27 -0.00 -0.24 -0.04 0.93 0.37 3mfbD1 ILE 416 HD13 0.28 0.01 -0.14 -0.04 0.88 0.99 3mfbD1 GLU 417 H -0.11 0.59 0.39 -0.55 8.60 8.93 3mfbD1 GLU 417 HA -0.25 0.17 0.78 -0.75 4.29 4.23 3mfbD1 GLU 417 HB2 -0.11 -0.07 -0.06 -0.04 2.09 1.81 3mfbD1 GLU 417 HB3 -0.10 0.02 -0.02 -0.04 1.99 1.84 3mfbD1 GLU 417 HG2 -0.11 0.13 -0.20 -0.04 2.34 2.12 3mfbD1 GLU 417 HG3 -0.18 0.04 -0.51 -0.04 2.34 1.65 3mfbD1 LEU 418 H -0.16 0.28 0.17 -0.55 8.37 8.13 3mfbD1 LEU 418 HA -0.12 0.21 0.95 -0.75 4.35 4.64 3mfbD1 LEU 418 HB2 -0.12 0.07 0.11 -0.04 1.64 1.66 3mfbD1 LEU 418 HB3 -0.10 -0.16 0.11 -0.04 1.64 1.45 3mfbD1 LEU 418 HG -0.11 0.24 0.20 -0.04 1.64 1.92 3mfbD1 LEU 418 HD13 -0.35 -0.06 -0.39 -0.04 0.93 0.10 3mfbD1 LEU 418 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.73 3mfbD1 PRO 419 HA -0.08 0.07 0.48 -0.51 4.44 4.40 3mfbD1 PRO 419 HB2 -0.11 -0.02 0.03 -0.04 2.28 2.14 3mfbD1 PRO 419 HB3 -0.11 -0.02 0.04 -0.04 2.02 1.89 3mfbD1 PRO 419 HG2 -0.15 -0.03 0.03 -0.04 2.03 1.84 3mfbD1 PRO 419 HG3 -0.20 0.24 0.01 -0.04 2.03 2.04 3mfbD1 PRO 419 HD2 -0.14 0.37 0.17 -0.04 3.68 4.04 3mfbD1 PRO 419 HD3 -0.12 0.03 -0.09 -0.04 3.65 3.43 3mfbD1 THR 420 H -0.09 0.04 -0.40 -0.55 8.28 7.28 3mfbD1 THR 420 HA -0.07 0.18 0.77 -0.75 4.39 4.51 3mfbD1 THR 420 HB -0.06 -0.09 0.09 -0.04 4.32 4.22 3mfbD1 THR 420 HG23 -0.08 0.01 -0.06 -0.04 1.22 1.05 3mfbD1 ASP 421 H -0.06 0.12 0.05 -0.55 8.40 7.96 3mfbD1 ASP 421 HA -0.06 0.27 0.77 -0.75 4.63 4.85 3mfbD1 ASP 421 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.66 3mfbD1 ASP 421 HB3 -0.06 -0.02 0.15 -0.04 2.70 2.73 3mfbD1 THR 422 H -0.07 0.14 -0.45 -0.55 8.28 7.36 3mfbD1 THR 422 HA -0.12 0.15 0.77 -0.75 4.39 4.43 3mfbD1 THR 422 HB -0.09 0.06 0.05 -0.04 4.32 4.30 3mfbD1 THR 422 HG23 -0.05 -0.03 -0.09 -0.04 1.22 1.01 3mfbD1 ALA 423 H -0.34 0.08 0.17 -0.55 8.40 7.76 3mfbD1 ALA 423 HA -0.53 0.13 0.49 -0.75 4.34 3.67 3mfbD1 ALA 423 HB3 -1.53 -0.00 0.08 -0.04 1.41 -0.09 3mfbD1 HIS 424 H -0.65 0.25 0.21 -0.55 8.41 7.67 3mfbD1 HIS 424 HA -0.01 0.30 0.69 -0.75 4.63 4.84 3mfbD1 HIS 424 HB2 -0.05 0.00 -0.05 -0.04 3.26 3.13 3mfbD1 HIS 424 HB3 -0.09 0.07 -0.20 -0.04 3.20 2.93 3mfbD1 HIS 424 HD2 -0.14 0.21 -0.09 -0.04 6.97 6.90 3mfbD1 HIS 424 HE1 -0.06 0.08 0.02 -0.04 7.75 7.75 3mfbD1 GLY 425 H -0.30 0.50 0.32 -0.55 8.43 8.40 3mfbD1 GLY 425 HA2 -0.02 0.17 0.87 -0.51 4.01 4.52 3mfbD1 GLY 425 HA3 -0.48 0.02 0.32 -0.51 4.01 3.35 3mfbD1 GLU 426 H 0.07 0.29 0.22 -0.55 8.60 8.64 3mfbD1 GLU 426 HA 0.16 0.24 0.69 -0.75 4.29 4.63 3mfbD1 GLU 426 HB2 0.17 0.04 0.04 -0.04 2.09 2.29 3mfbD1 GLU 426 HB3 0.12 0.02 -0.12 -0.04 1.99 1.96 3mfbD1 GLU 426 HG2 0.16 0.03 -0.14 -0.04 2.34 2.34 3mfbD1 GLU 426 HG3 0.23 -0.07 -0.12 -0.04 2.34 2.34 3mfbD1 GLN 427 H 0.22 0.52 0.27 -0.55 8.47 8.93 3mfbD1 GLN 427 HA 0.13 0.09 0.60 -0.75 4.36 4.42 3mfbD1 GLN 427 HB2 0.11 -0.00 -0.35 -0.04 2.15 1.86 3mfbD1 GLN 427 HB3 0.13 -0.01 -0.02 -0.04 2.02 2.09 3mfbD1 GLN 427 HG2 0.04 -0.01 -0.10 -0.04 2.40 2.30 3mfbD1 GLN 427 HG3 0.07 0.09 0.03 -0.04 2.39 2.54 3mfbD1 GLN 427 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 3mfbD1 GLN 427 HE22 0.02 0.05 -0.21 -0.04 7.69 7.50 3mfbD1 PRO 428 HA 0.10 0.09 0.66 -0.51 4.44 4.78 3mfbD1 PRO 428 HB2 0.07 0.00 0.05 -0.04 2.28 2.36 3mfbD1 PRO 428 HB3 0.07 0.07 0.10 -0.04 2.02 2.21 3mfbD1 PRO 428 HG2 0.11 0.01 0.06 -0.04 2.03 2.17 3mfbD1 PRO 428 HG3 0.14 0.02 0.03 -0.04 2.03 2.18 3mfbD1 PRO 428 HD2 0.09 0.10 0.20 -0.04 3.68 4.03 3mfbD1 PRO 428 HD3 0.13 0.10 0.15 -0.04 3.65 3.98 3mfbD1 VAL 429 H 0.07 0.54 0.27 -0.55 8.24 8.58 3mfbD1 VAL 429 HA 0.06 0.16 0.65 -0.75 4.13 4.24 3mfbD1 VAL 429 HB 0.05 -0.04 -0.01 -0.04 2.12 2.07 3mfbD1 VAL 429 HG13 0.03 0.05 -0.10 -0.04 0.97 0.90 3mfbD1 VAL 429 HG23 0.09 -0.03 -0.17 -0.04 0.95 0.80 3mfbD1 ILE 430 H 0.02 0.82 0.36 -0.55 8.25 8.90 3mfbD1 ILE 430 HA 0.02 0.08 0.50 -0.75 4.18 4.03 3mfbD1 ILE 430 HB 0.01 -0.11 0.16 -0.04 1.89 1.91 3mfbD1 ILE 430 HG12 0.02 -0.01 0.01 -0.04 1.49 1.46 3mfbD1 ILE 430 HG13 0.02 0.12 0.01 -0.04 1.21 1.32 3mfbD1 ILE 430 HG23 0.01 0.00 -0.15 -0.04 0.93 0.74 3mfbD1 ILE 430 HD13 0.01 0.04 -0.04 -0.04 0.88 0.85 3mfbD1 PRO 431 HA 0.01 -0.02 0.40 -0.51 4.44 4.32 3mfbD1 PRO 431 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 3mfbD1 PRO 431 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 3mfbD1 PRO 431 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 3mfbD1 PRO 431 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 3mfbD1 PRO 431 HD2 0.01 0.03 0.19 -0.04 3.68 3.88 3mfbD1 PRO 431 HD3 0.02 0.34 0.34 -0.04 3.65 4.31 3mfbD1 SER 432 H 0.01 0.15 0.10 -0.55 8.46 8.18 3mfbD1 SER 432 HA 0.00 -0.02 -0.11 -0.75 4.49 3.61 3mfbD1 SER 432 HB2 0.00 0.11 -0.17 -0.04 3.95 3.86 3mfbD1 SER 432 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 3mfbD1 ALA 433 H 0.00 0.19 -0.22 -0.55 8.40 7.83 3mfbD1 ALA 433 HA 0.00 0.19 0.63 -0.75 4.34 4.40 3mfbD1 ALA 433 HB3 0.00 -0.00 -0.15 -0.04 1.41 1.22 3mfbD1 ILE 434 H -0.00 0.14 0.06 -0.55 8.25 7.90 3mfbD1 ILE 434 HA -0.01 0.13 0.45 -0.75 4.18 4.00 3mfbD1 ILE 434 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 3mfbD1 ILE 434 HG12 -0.01 -0.02 0.07 -0.04 1.49 1.49 3mfbD1 ILE 434 HG13 -0.01 0.00 0.02 -0.04 1.21 1.18 3mfbD1 ILE 434 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.76 3mfbD1 ILE 434 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 3mfbD1 PRO 435 HA -0.01 -0.01 0.40 -0.51 4.44 4.31 3mfbD1 PRO 435 HB2 -0.01 0.01 0.12 -0.04 2.28 2.36 3mfbD1 PRO 435 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 3mfbD1 PRO 435 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 3mfbD1 PRO 435 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 3mfbD1 PRO 435 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 3mfbD1 PRO 435 HD3 -0.01 0.16 0.27 -0.04 3.65 4.03 3mfbD1 GLY 436 H -0.02 0.14 0.19 -0.55 8.43 8.19 3mfbD1 GLY 436 HA2 -0.03 0.01 -0.01 -0.51 4.01 3.47 3mfbD1 GLY 436 HA3 -0.02 0.22 0.77 -0.51 4.01 4.47 3mfbD1 LEU 437 H -0.02 0.71 0.05 -0.55 8.37 8.56 3mfbD1 LEU 437 HA -0.02 0.19 0.94 -0.75 4.35 4.71 3mfbD1 LEU 437 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.60 3mfbD1 LEU 437 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.72 3mfbD1 LEU 437 HG -0.02 0.05 -0.31 -0.04 1.64 1.32 3mfbD1 LEU 437 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3mfbD1 LEU 437 HD23 -0.03 0.05 -0.21 -0.04 0.89 0.67 3mfbD1 GLU 438 H -0.02 0.03 -0.02 -0.55 8.60 8.05 3mfbD1 GLU 438 HA -0.00 0.13 0.45 -0.75 4.29 4.11 3mfbD1 GLU 438 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 3mfbD1 GLU 438 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 3mfbD1 GLU 438 HG2 -0.01 0.07 -0.29 -0.04 2.34 2.06 3mfbD1 GLU 438 HG3 0.01 0.02 -0.06 -0.04 2.34 2.26 3mfbD1 ILE 439 H -0.04 0.03 -0.33 -0.55 8.25 7.35 3mfbD1 ILE 439 HA -0.03 0.26 0.96 -0.75 4.18 4.62 3mfbD1 ILE 439 HB -0.15 -0.08 0.08 -0.04 1.89 1.70 3mfbD1 ILE 439 HG12 -0.12 0.05 -0.11 -0.04 1.49 1.27 3mfbD1 ILE 439 HG13 -0.10 -0.16 -0.16 -0.04 1.21 0.75 3mfbD1 ILE 439 HG23 -0.31 0.05 -0.18 -0.04 0.93 0.45 3mfbD1 ILE 439 HD13 -0.62 0.02 -0.05 -0.04 0.88 0.19 3mfbD1 PRO 440 HA 0.02 0.00 0.45 -0.51 4.44 4.41 3mfbD1 PRO 440 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 3mfbD1 PRO 440 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 3mfbD1 PRO 440 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.01 3mfbD1 PRO 440 HG3 0.04 0.12 0.03 -0.04 2.03 2.17 3mfbD1 PRO 440 HD2 0.03 0.08 0.21 -0.04 3.68 3.97 3mfbD1 PRO 440 HD3 0.02 0.13 0.19 -0.04 3.65 3.96 3mfbD1 GLU 441 H 0.05 0.06 0.06 -0.55 8.60 8.23 3mfbD1 GLU 441 HA 0.22 0.16 0.28 -0.75 4.29 4.20 3mfbD1 GLU 441 HB2 0.06 -0.04 0.09 -0.04 2.09 2.16 3mfbD1 GLU 441 HB3 0.12 0.03 0.02 -0.04 1.99 2.12 3mfbD1 GLU 441 HG2 0.11 0.05 -0.09 -0.04 2.34 2.37 3mfbD1 GLU 441 HG3 0.07 -0.00 0.00 -0.04 2.34 2.37 3mfbD1 ASP 443 HA -0.01 -0.10 0.05 -0.75 4.63 3.82 3mfbD1 ASP 443 HB2 0.00 0.03 0.17 -0.04 2.71 2.87 3mfbD1 ASP 443 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73 3mfbD1 ASP 444 H -0.01 0.08 0.02 -0.55 8.40 7.94 3mfbD1 ASP 444 HA -0.01 -0.05 0.27 -0.75 4.63 4.09 3mfbD1 ASP 444 HB2 -0.00 -0.06 -0.17 -0.04 2.71 2.43 3mfbD1 ASP 444 HB3 -0.01 0.22 0.12 -0.04 2.70 2.99 3mfbD1 VAL 445 H -0.02 0.12 -0.38 -0.55 8.24 7.41 3mfbD1 VAL 445 HA -0.06 0.18 0.83 -0.75 4.13 4.32 3mfbD1 VAL 445 HB -0.05 -0.04 -0.06 -0.04 2.12 1.93 3mfbD1 VAL 445 HG13 -0.05 0.02 -0.37 -0.04 0.97 0.53 3mfbD1 VAL 445 HG23 -0.12 0.09 -0.21 -0.04 0.95 0.67 3mfbD1 SER 446 H -0.06 0.19 0.04 -0.55 8.46 8.09 3mfbD1 SER 446 HA -0.06 0.02 0.40 -0.75 4.49 4.09 3mfbD1 SER 446 HB2 -0.05 -0.01 0.05 -0.04 3.95 3.91 3mfbD1 SER 446 HB3 -0.09 0.04 0.08 -0.04 3.93 3.93 3mfbD1 ILE 447 H -0.11 0.14 0.15 -0.55 8.25 7.87 3mfbD1 ILE 447 HA -0.34 0.18 0.84 -0.75 4.18 4.11 3mfbD1 ILE 447 HB -0.21 -0.06 0.14 -0.04 1.89 1.71 3mfbD1 ILE 447 HG12 -0.31 -0.00 -0.17 -0.04 1.49 0.96 3mfbD1 ILE 447 HG13 -0.11 0.07 -0.11 -0.04 1.21 1.02 3mfbD1 ILE 447 HG23 -0.68 0.01 -0.26 -0.04 0.93 -0.05 3mfbD1 ILE 447 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.58 3mfbD1 LEU 448 H -0.43 0.48 0.26 -0.55 8.37 8.12 3mfbD1 LEU 448 HA -0.11 0.04 0.61 -0.75 4.35 4.13 3mfbD1 LEU 448 HB2 -0.23 0.08 0.10 -0.04 1.64 1.54 3mfbD1 LEU 448 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 3mfbD1 LEU 448 HG -0.32 0.07 0.03 -0.04 1.64 1.38 3mfbD1 LEU 448 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 3mfbD1 LEU 448 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.62 3mfbD1 ALA 449 H -0.02 0.12 0.10 -0.55 8.40 8.05 3mfbD1 ALA 449 HA 0.03 0.21 0.78 -0.75 4.34 4.61 3mfbD1 ALA 449 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 3mfbD1 THR 450 H 0.11 0.22 -0.43 -0.55 8.28 7.63 3mfbD1 THR 450 HA 0.04 0.15 0.77 -0.75 4.39 4.59 3mfbD1 THR 450 HB 0.06 -0.10 -0.04 -0.04 4.32 4.21 3mfbD1 THR 450 HG23 0.24 0.04 -0.15 -0.04 1.22 1.31 3mfbD1 PRO 451 HA 0.01 0.13 0.29 -0.51 4.44 4.36 3mfbD1 PRO 451 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 3mfbD1 PRO 451 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 3mfbD1 PRO 451 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 3mfbD1 PRO 451 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3mfbD1 PRO 451 HD2 0.03 0.06 0.19 -0.04 3.68 3.91 3mfbD1 PRO 451 HD3 0.02 0.13 0.12 -0.04 3.65 3.88 3mfbD1 PRO 453 HA -0.07 -0.11 0.02 -0.51 4.44 3.77 3mfbD1 PRO 453 HB2 -0.22 0.04 -0.15 -0.04 2.28 1.91 3mfbD1 PRO 453 HB3 -0.19 -0.05 0.03 -0.04 2.02 1.77 3mfbD1 PRO 453 HG2 -0.94 0.00 -0.12 -0.04 2.03 0.94 3mfbD1 PRO 453 HG3 -0.34 0.01 0.15 -0.04 2.03 1.81 3mfbD1 PRO 453 HD2 -0.37 -0.03 -0.18 -0.04 3.68 3.06 3mfbD1 PRO 453 HD3 -0.68 0.07 -1.43 -0.04 3.65 1.57 3mfbD1 ASP 454 H -0.01 0.08 0.05 -0.55 8.40 7.97 3mfbD1 ASP 454 HA 0.03 0.09 0.46 -0.75 4.63 4.46 3mfbD1 ASP 454 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 3mfbD1 ASP 454 HB3 0.02 -0.06 0.07 -0.04 2.70 2.70 3mfbD1 GLU 455 H 0.05 0.15 0.19 -0.55 8.60 8.44 3mfbD1 GLU 455 HA 0.19 0.15 0.35 -0.75 4.29 4.22 3mfbD1 GLU 455 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 3mfbD1 GLU 455 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 3mfbD1 GLU 455 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 3mfbD1 GLU 455 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 3mfbD1 LYS 456 H 0.06 0.00 -0.43 -0.55 8.42 7.49 3mfbD1 LYS 456 HA 0.06 0.10 0.37 -0.75 4.32 4.09 3mfbD1 LYS 456 HB2 0.03 -0.05 -0.02 -0.04 1.87 1.78 3mfbD1 LYS 456 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 3mfbD1 LYS 456 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 3mfbD1 LYS 456 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 3mfbD1 LYS 456 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 3mfbD1 LYS 456 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3mfbD1 LYS 456 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 3mfbD1 LYS 456 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 3mfbD1 ASP 457 H 0.05 0.62 -0.32 -0.55 8.40 8.20 3mfbD1 ASP 457 HA -0.01 0.13 0.71 -0.75 4.63 4.70 3mfbD1 ASP 457 HB2 -0.16 0.07 -0.02 -0.04 2.71 2.57 3mfbD1 ASP 457 HB3 -0.14 0.00 0.11 -0.04 2.70 2.63 3mfbD1 PHE 458 H 0.18 0.51 -0.32 -0.55 8.34 8.16 3mfbD1 PHE 458 HA 0.07 0.13 0.90 -0.75 4.62 4.97 3mfbD1 PHE 458 HB2 -0.01 0.10 0.14 -0.04 3.15 3.35 3mfbD1 PHE 458 HB3 0.02 -0.08 -0.00 -0.04 3.06 2.96 3mfbD1 PHE 458 HD2 0.01 0.04 -0.16 -0.04 7.28 7.13 3mfbD1 PHE 458 HE2 -0.08 0.01 -0.34 -0.04 7.38 6.93 3mfbD1 PHE 458 HZ -0.33 -0.02 -0.22 -0.04 7.32 6.71 3mfbD1 ARG 459 H 0.24 0.20 0.04 -0.55 8.46 8.39 3mfbD1 ARG 459 HA 0.02 0.14 0.72 -0.75 4.34 4.47 3mfbD1 ARG 459 HB2 0.12 0.03 -0.27 -0.04 1.90 1.73 3mfbD1 ARG 459 HB3 0.17 0.19 0.09 -0.04 1.80 2.21 3mfbD1 ARG 459 HG2 0.23 -0.05 -0.02 -0.04 1.67 1.79 3mfbD1 ARG 459 HG3 0.15 -0.00 0.03 -0.04 1.67 1.81 3mfbD1 ARG 459 HD2 0.11 -0.11 -0.07 -0.04 3.22 3.11 3mfbD1 ARG 459 HD3 0.14 0.15 -0.17 -0.04 3.22 3.30 3mfbD1 ASP 460 H -0.05 0.18 0.10 -0.55 8.40 8.09 3mfbD1 ASP 460 HA 0.02 0.30 1.24 -0.75 4.63 5.44 3mfbD1 ASP 460 HB2 -0.15 0.05 0.16 -0.04 2.71 2.72 3mfbD1 ASP 460 HB3 0.22 0.00 0.11 -0.04 2.70 2.99 3mfbD1 TYR 461 H -0.11 0.63 0.46 -0.55 8.29 8.72 3mfbD1 TYR 461 HA -0.01 0.22 0.73 -0.75 4.56 4.75 3mfbD1 TYR 461 HB2 -0.17 -0.06 -0.12 -0.04 3.06 2.67 3mfbD1 TYR 461 HB3 -0.24 0.01 -0.07 -0.04 2.98 2.64 3mfbD1 TYR 461 HD2 -0.04 0.01 -0.21 -0.04 7.15 6.87 3mfbD1 TYR 461 HE2 0.20 -0.01 -0.12 -0.04 6.85 6.88 3mfbD1 ILE 462 H 0.09 0.66 0.33 -0.55 8.25 8.77 3mfbD1 ILE 462 HA 0.12 0.18 0.80 -0.75 4.18 4.52 3mfbD1 ILE 462 HB 0.07 0.04 0.07 -0.04 1.89 2.02 3mfbD1 ILE 462 HG12 0.25 0.00 -0.08 -0.04 1.49 1.63 3mfbD1 ILE 462 HG13 0.29 -0.00 -0.25 -0.04 1.21 1.21 3mfbD1 ILE 462 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.67 3mfbD1 ILE 462 HD13 0.07 -0.00 -0.13 -0.04 0.88 0.78 3mfbD1 LEU 463 H -0.06 0.77 0.24 -0.55 8.37 8.77 3mfbD1 LEU 463 HA -0.25 0.28 0.98 -0.75 4.35 4.60 3mfbD1 LEU 463 HB2 -0.27 -0.01 0.08 -0.04 1.64 1.40 3mfbD1 LEU 463 HB3 -0.41 -0.02 -0.10 -0.04 1.64 1.07 3mfbD1 LEU 463 HG -0.15 0.05 -0.18 -0.04 1.64 1.32 3mfbD1 LEU 463 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.55 3mfbD1 LEU 463 HD23 -0.63 0.01 -0.23 -0.04 0.89 -0.01 3mfbD1 VAL 464 H -0.20 0.82 0.40 -0.55 8.24 8.71 3mfbD1 VAL 464 HA -0.08 0.11 0.91 -0.75 4.13 4.32 3mfbD1 VAL 464 HB -0.08 -0.02 -0.01 -0.04 2.12 1.97 3mfbD1 VAL 464 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3mfbD1 VAL 464 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 3mfbD1 PHE 465 H 0.12 0.20 0.11 -0.55 8.34 8.22 3mfbD1 PHE 465 HA -0.23 0.16 0.65 -0.75 4.62 4.44 3mfbD1 PHE 465 HB2 -0.18 0.13 0.09 -0.04 3.15 3.15 3mfbD1 PHE 465 HB3 -0.26 -0.16 -0.00 -0.04 3.06 2.60 3mfbD1 PHE 465 HD2 -0.93 0.02 -0.18 -0.04 7.28 6.15 3mfbD1 PHE 465 HE2 -1.17 0.07 -0.16 -0.04 7.38 6.07 3mfbD1 PHE 465 HZ -2.87 -0.01 -0.17 -0.04 7.32 4.23 3mfbD1 PRO 466 HA 0.08 0.14 0.43 -0.51 4.44 4.58 3mfbD1 PRO 466 HB2 0.19 0.03 0.09 -0.04 2.28 2.56 3mfbD1 PRO 466 HB3 0.17 0.11 0.17 -0.04 2.02 2.43 3mfbD1 PRO 466 HG2 0.34 -0.19 0.12 -0.04 2.03 2.26 3mfbD1 PRO 466 HG3 0.52 0.06 0.08 -0.04 2.03 2.65 3mfbD1 PRO 466 HD2 0.08 0.04 0.16 -0.04 3.68 3.92 3mfbD1 PRO 466 HD3 0.13 0.34 0.15 -0.04 3.65 4.23 3mfbD1 GLU 467 H 0.17 0.08 0.00 -0.55 8.60 8.31 3mfbD1 GLU 467 HA 0.06 0.25 0.77 -0.75 4.29 4.62 3mfbD1 GLU 467 HB2 0.06 0.05 0.14 -0.04 2.09 2.29 3mfbD1 GLU 467 HB3 0.11 -0.01 0.05 -0.04 1.99 2.09 3mfbD1 GLU 467 HG2 0.16 -0.03 -0.00 -0.04 2.34 2.42 3mfbD1 GLU 467 HG3 0.06 -0.04 -0.32 -0.04 2.34 2.00 3mfbD1 ASN 468 H 0.07 0.27 -0.80 -0.55 8.53 7.53 3mfbD1 ASN 468 HA 0.02 0.12 0.24 -0.75 4.76 4.39 3mfbD1 ASN 468 HB2 -0.00 0.19 -0.27 -0.04 2.88 2.75 3mfbD1 ASN 468 HB3 -0.04 -0.01 0.18 -0.04 2.79 2.88 3mfbD1 ASN 468 HD21 0.02 -0.03 0.00 -0.04 7.03 6.99 3mfbD1 ASN 468 HD22 0.04 0.08 -0.08 -0.04 7.74 7.74 3mfbD1 ALA 469 H 0.00 -0.10 -0.34 -0.55 8.40 7.42 3mfbD1 ALA 469 HA -0.20 0.10 0.25 -0.75 4.34 3.74 3mfbD1 ALA 469 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 3mfbD1 PHE 470 H -0.37 -0.00 -0.60 -0.55 8.34 6.81 3mfbD1 PHE 470 HA -0.38 0.20 0.62 -0.75 4.62 4.30 3mfbD1 PHE 470 HB2 -3.39 -0.13 -0.14 -0.04 3.15 -0.55 3mfbD1 PHE 470 HB3 -1.18 0.12 -0.04 -0.04 3.06 1.92 3mfbD1 PHE 470 HD2 -0.60 -0.06 -0.14 -0.04 7.28 6.43 3mfbD1 PHE 470 HE2 0.27 -0.02 -0.08 -0.04 7.38 7.52 3mfbD1 PHE 470 HZ 0.25 0.00 -0.02 -0.04 7.32 7.51 3mfbD1 PRO 471 HA -0.02 0.08 0.56 -0.51 4.44 4.54 3mfbD1 PRO 471 HB2 0.01 0.15 0.07 -0.04 2.28 2.47 3mfbD1 PRO 471 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 3mfbD1 PRO 471 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 3mfbD1 PRO 471 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 3mfbD1 PRO 471 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 3mfbD1 PRO 471 HD3 -0.05 0.15 0.12 -0.04 3.65 3.82 3mfbD1 PRO 472 HA 0.05 0.21 0.56 -0.51 4.44 4.75 3mfbD1 PRO 472 HB2 0.03 0.02 -0.07 -0.04 2.28 2.22 3mfbD1 PRO 472 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 3mfbD1 PRO 472 HG2 0.03 0.04 0.06 -0.04 2.03 2.13 3mfbD1 PRO 472 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 3mfbD1 PRO 472 HD2 0.02 0.09 0.24 -0.04 3.68 3.98 3mfbD1 PRO 472 HD3 0.02 0.08 0.23 -0.04 3.65 3.95 3mfbD1 ILE 473 H -0.01 0.46 0.31 -0.55 8.25 8.46 3mfbD1 ILE 473 HA 0.10 0.12 1.04 -0.75 4.18 4.69 3mfbD1 ILE 473 HB 0.03 0.10 -0.19 -0.04 1.89 1.80 3mfbD1 ILE 473 HG12 0.14 0.05 -0.37 -0.04 1.49 1.27 3mfbD1 ILE 473 HG13 0.16 0.05 -0.32 -0.04 1.21 1.06 3mfbD1 ILE 473 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 3mfbD1 ILE 473 HD13 0.32 -0.02 -0.18 -0.04 0.88 0.95 3mfbD1 TYR 474 H 0.24 0.59 0.27 -0.55 8.29 8.83 3mfbD1 TYR 474 HA 0.09 0.23 0.99 -0.75 4.56 5.12 3mfbD1 TYR 474 HB2 0.09 -0.05 0.07 -0.04 3.06 3.12 3mfbD1 TYR 474 HB3 0.11 0.10 0.18 -0.04 2.98 3.33 3mfbD1 TYR 474 HD2 0.15 -0.02 -0.15 -0.04 7.15 7.09 3mfbD1 TYR 474 HE2 0.18 -0.04 -0.12 -0.04 6.85 6.83 3mfbD1 VAL 475 H -0.32 0.68 0.43 -0.55 8.24 8.47 3mfbD1 VAL 475 HA -0.05 0.33 1.06 -0.75 4.13 4.71 3mfbD1 VAL 475 HB 0.03 -0.03 -0.19 -0.04 2.12 1.89 3mfbD1 VAL 475 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 3mfbD1 VAL 475 HG23 0.04 0.03 -0.13 -0.04 0.95 0.86 3mfbD1 TYR 476 H -0.24 0.49 0.27 -0.55 8.29 8.26 3mfbD1 TYR 476 HA 0.06 0.21 1.01 -0.75 4.56 5.08 3mfbD1 TYR 476 HB2 0.20 0.11 -0.14 -0.04 3.06 3.19 3mfbD1 TYR 476 HB3 0.07 -0.03 -0.08 -0.04 2.98 2.90 3mfbD1 TYR 476 HD2 -0.06 -0.00 -0.34 -0.04 7.15 6.71 3mfbD1 TYR 476 HE2 -0.74 0.02 -0.22 -0.04 6.85 5.87 3mfbD1 LEU 477 H 0.27 0.77 0.31 -0.55 8.37 9.18 3mfbD1 LEU 477 HA 0.15 0.23 0.96 -0.75 4.35 4.94 3mfbD1 LEU 477 HB2 0.16 0.04 0.01 -0.04 1.64 1.82 3mfbD1 LEU 477 HB3 0.07 0.02 0.10 -0.04 1.64 1.79 3mfbD1 LEU 477 HG 0.22 0.03 -0.08 -0.04 1.64 1.77 3mfbD1 LEU 477 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.93 3mfbD1 LEU 477 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.72 3mfbD1 SER 478 H -0.13 0.36 0.18 -0.55 8.46 8.32 3mfbD1 SER 478 HA 0.27 0.06 0.55 -0.75 4.49 4.61 3mfbD1 SER 478 HB2 -0.01 0.07 0.15 -0.04 3.95 4.11 3mfbD1 SER 478 HB3 -0.27 -0.07 0.13 -0.04 3.93 3.69 3mfbD1 LYS 479 H 0.09 0.13 0.18 -0.55 8.42 8.27 3mfbD1 LYS 479 HA 0.07 0.06 0.33 -0.75 4.32 4.02 3mfbD1 LYS 479 HB2 0.05 -0.00 0.19 -0.04 1.87 2.07 3mfbD1 LYS 479 HB3 0.03 0.02 -0.05 -0.04 1.79 1.75 3mfbD1 LYS 479 HG2 0.04 -0.01 0.07 -0.04 1.46 1.52 3mfbD1 LYS 479 HG3 0.04 0.07 0.06 -0.04 1.46 1.60 3mfbD1 LYS 479 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 3mfbD1 LYS 479 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 3mfbD1 LYS 479 HE2 0.02 0.06 -0.06 -0.04 2.99 2.97 3mfbD1 LYS 479 HE3 0.01 -0.10 -0.05 -0.04 2.99 2.81 3mfbD1 LEU 480 H 0.05 0.11 0.07 -0.55 8.37 8.04 3mfbD1 LEU 480 HA 0.01 0.15 0.31 -0.75 4.35 4.07 3mfbD1 LEU 480 HB2 0.04 0.04 0.09 -0.04 1.64 1.78 3mfbD1 LEU 480 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 3mfbD1 LEU 480 HG 0.00 0.03 0.01 -0.04 1.64 1.64 3mfbD1 LEU 480 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 3mfbD1 LEU 480 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85