============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 30 1.000 27.658 24.153 32.547 -99.200 -91.000 TYR 33 0.840 27.500 26.403 38.276 -99.200 -91.000 PHE 44 1.000 12.878 26.971 45.605 -99.200 -91.000 PHE 58 1.000 16.636 27.650 34.597 -99.200 -91.000 HIS 59 0.900 21.624 25.925 37.494 -99.200 -91.000 PHE 61 1.000 19.707 30.640 27.343 -99.200 -91.000 TYR 62 0.840 20.460 32.035 32.742 -99.200 -91.000 PHE 63 1.000 28.199 29.063 33.881 -99.200 -91.000 TRP 67 1.040 30.933 31.688 25.076 -99.200 -91.000 TRP6 67 1.020 30.977 30.691 27.226 -99.200 -91.000 HIS 75 0.900 35.677 43.486 43.307 -99.200 -91.000 HIS 82 0.900 26.598 35.105 59.760 -99.200 -91.000 HIS 84 0.900 24.276 27.934 60.308 -99.200 -91.000 TYR 95 0.840 27.425 33.873 49.359 -99.200 -91.000 TYR 101 0.840 25.638 45.593 36.865 -99.200 -91.000 TRP 119 1.040 29.309 24.884 49.665 -99.200 -91.000 TRP6 119 1.020 30.412 24.901 47.577 -99.200 -91.000 HIS 120 0.900 27.374 14.937 50.451 -99.200 -91.000 TRP 126 1.040 34.107 20.735 50.841 -99.200 -91.000 TRP6 126 1.020 32.487 20.088 52.431 -99.200 -91.000 HIS 130 0.900 18.224 24.086 47.513 -99.200 -91.000 PHE 131 1.000 21.936 27.992 42.740 -99.200 -91.000 HIS 132 0.900 15.894 30.460 48.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkxM1 THR 337 HA 0.01 -0.14 0.22 -0.75 4.39 3.72 1hkxM1 THR 337 HB 0.01 0.02 0.00 -0.04 4.32 4.31 1hkxM1 THR 337 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1hkxM1 ILE 338 H 0.00 -0.23 0.18 -0.55 8.25 7.65 1hkxM1 ILE 338 HA 0.00 0.19 0.71 -0.75 4.18 4.32 1hkxM1 ILE 338 HB 0.00 -0.04 0.06 -0.04 1.89 1.87 1hkxM1 ILE 338 HG12 0.00 0.01 -0.02 -0.04 1.49 1.43 1hkxM1 ILE 338 HG13 0.00 -0.04 -0.15 -0.04 1.21 0.98 1hkxM1 ILE 338 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 1hkxM1 ILE 338 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 1hkxM1 GLU 339 H 0.00 -0.13 0.15 -0.55 8.60 8.07 1hkxM1 GLU 339 HA 0.00 0.07 0.38 -0.75 4.29 3.99 1hkxM1 GLU 339 HB2 0.00 0.00 0.12 -0.04 2.09 2.18 1hkxM1 GLU 339 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 1hkxM1 GLU 339 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 1hkxM1 GLU 339 HG3 0.00 0.05 0.07 -0.04 2.34 2.41 1hkxM1 ASP 340 H 0.00 0.11 0.14 -0.55 8.40 8.11 1hkxM1 ASP 340 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 1hkxM1 ASP 340 HB2 0.01 0.08 0.11 -0.04 2.71 2.86 1hkxM1 ASP 340 HB3 0.01 -0.02 0.14 -0.04 2.70 2.78 1hkxM1 GLU 341 H -0.00 0.13 -0.05 -0.55 8.60 8.13 1hkxM1 GLU 341 HA -0.00 0.21 0.55 -0.75 4.29 4.30 1hkxM1 GLU 341 HB2 -0.00 0.19 0.09 -0.04 2.09 2.33 1hkxM1 GLU 341 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 1hkxM1 GLU 341 HG2 -0.01 -0.08 0.18 -0.04 2.34 2.40 1hkxM1 GLU 341 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 1hkxM1 ASP 342 H 0.00 0.07 -0.82 -0.55 8.40 7.09 1hkxM1 ASP 342 HA -0.00 0.03 0.35 -0.75 4.63 4.25 1hkxM1 ASP 342 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 1hkxM1 ASP 342 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1hkxM1 THR 343 H 0.00 0.26 -0.71 -0.55 8.28 7.29 1hkxM1 THR 343 HA 0.00 0.01 0.37 -0.75 4.39 4.01 1hkxM1 THR 343 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 1hkxM1 THR 343 HG23 0.01 0.03 0.03 -0.04 1.22 1.26 1hkxM1 LYS 344 H -0.01 0.05 -1.16 -0.55 8.42 6.74 1hkxM1 LYS 344 HA -0.03 0.18 0.82 -0.75 4.32 4.54 1hkxM1 LYS 344 HB2 -0.02 0.08 0.07 -0.04 1.87 1.96 1hkxM1 LYS 344 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 1hkxM1 LYS 344 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1hkxM1 LYS 344 HG3 -0.03 -0.03 -0.23 -0.04 1.46 1.13 1hkxM1 LYS 344 HD2 -0.04 -0.04 0.12 -0.04 1.69 1.69 1hkxM1 LYS 344 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 1hkxM1 LYS 344 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1hkxM1 LYS 344 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1hkxM1 VAL 345 H -0.02 0.19 0.18 -0.55 8.24 8.04 1hkxM1 VAL 345 HA -0.04 0.12 0.54 -0.75 4.13 4.00 1hkxM1 VAL 345 HB -0.02 0.03 0.07 -0.04 2.12 2.16 1hkxM1 VAL 345 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 1hkxM1 VAL 345 HG23 -0.01 -0.00 0.10 -0.04 0.95 1.00 1hkxM1 ARG 346 H -0.02 0.45 -0.06 -0.55 8.46 8.29 1hkxM1 ARG 346 HA 0.01 0.11 0.45 -0.75 4.34 4.15 1hkxM1 ARG 346 HB2 -0.00 -0.09 0.09 -0.04 1.90 1.85 1hkxM1 ARG 346 HB3 0.01 0.06 -0.06 -0.04 1.80 1.76 1hkxM1 ARG 346 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 1hkxM1 ARG 346 HG3 0.02 0.07 -0.11 -0.04 1.67 1.61 1hkxM1 ARG 346 HD2 0.02 -0.07 -0.19 -0.04 3.22 2.94 1hkxM1 ARG 346 HD3 0.04 0.05 -0.06 -0.04 3.22 3.22 1hkxM1 LYS 347 H -0.05 0.23 -0.37 -0.55 8.42 7.68 1hkxM1 LYS 347 HA -0.13 0.03 0.38 -0.75 4.32 3.85 1hkxM1 LYS 347 HB2 -0.07 0.16 0.10 -0.04 1.87 2.02 1hkxM1 LYS 347 HB3 -0.09 -0.03 0.02 -0.04 1.79 1.65 1hkxM1 LYS 347 HG2 -0.06 -0.10 0.01 -0.04 1.46 1.27 1hkxM1 LYS 347 HG3 -0.04 0.12 0.10 -0.04 1.46 1.60 1hkxM1 LYS 347 HD2 -0.05 0.08 0.13 -0.04 1.69 1.81 1hkxM1 LYS 347 HD3 -0.07 -0.09 0.09 -0.04 1.68 1.57 1hkxM1 LYS 347 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 1hkxM1 LYS 347 HE3 -0.02 0.02 0.09 -0.04 2.99 3.05 1hkxM1 GLN 348 H -0.07 0.36 -0.43 -0.55 8.47 7.78 1hkxM1 GLN 348 HA -0.10 0.03 0.37 -0.75 4.36 3.90 1hkxM1 GLN 348 HB2 -0.06 0.08 0.11 -0.04 2.15 2.24 1hkxM1 GLN 348 HB3 -0.06 -0.06 0.21 -0.04 2.02 2.07 1hkxM1 GLN 348 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 1hkxM1 GLN 348 HG3 -0.06 0.02 -0.20 -0.04 2.39 2.10 1hkxM1 GLN 348 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 1hkxM1 GLN 348 HE22 -0.06 0.00 -0.01 -0.04 7.69 7.59 1hkxM1 GLU 349 H -0.11 0.41 -0.50 -0.55 8.60 7.85 1hkxM1 GLU 349 HA -0.12 0.04 0.50 -0.75 4.29 3.96 1hkxM1 GLU 349 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 1hkxM1 GLU 349 HB3 -0.11 0.13 0.14 -0.04 1.99 2.11 1hkxM1 GLU 349 HG2 -0.08 -0.08 -0.08 -0.04 2.34 2.06 1hkxM1 GLU 349 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1hkxM1 ILE 350 H -0.31 0.41 -0.17 -0.55 8.25 7.63 1hkxM1 ILE 350 HA -0.96 0.00 0.35 -0.75 4.18 2.82 1hkxM1 ILE 350 HB -0.34 0.12 0.16 -0.04 1.89 1.79 1hkxM1 ILE 350 HG12 -0.47 -0.04 -0.09 -0.04 1.49 0.85 1hkxM1 ILE 350 HG13 -1.00 -0.03 -0.07 -0.04 1.21 0.06 1hkxM1 ILE 350 HG23 -0.27 -0.01 -0.25 -0.04 0.93 0.36 1hkxM1 ILE 350 HD13 -1.20 0.03 -0.12 -0.04 0.88 -0.45 1hkxM1 ILE 351 H -0.23 0.47 -0.24 -0.55 8.25 7.71 1hkxM1 ILE 351 HA -0.20 0.03 0.40 -0.75 4.18 3.66 1hkxM1 ILE 351 HB -0.14 0.09 0.06 -0.04 1.89 1.86 1hkxM1 ILE 351 HG12 -0.13 -0.04 -0.06 -0.04 1.49 1.22 1hkxM1 ILE 351 HG13 -0.13 0.14 -0.04 -0.04 1.21 1.13 1hkxM1 ILE 351 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.66 1hkxM1 ILE 351 HD13 -0.10 -0.00 -0.05 -0.04 0.88 0.69 1hkxM1 LYS 352 H -0.21 0.34 -0.47 -0.55 8.42 7.53 1hkxM1 LYS 352 HA -0.11 0.01 0.41 -0.75 4.32 3.87 1hkxM1 LYS 352 HB2 -0.10 0.05 0.18 -0.04 1.87 1.95 1hkxM1 LYS 352 HB3 -0.16 0.24 0.31 -0.04 1.79 2.14 1hkxM1 LYS 352 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.34 1hkxM1 LYS 352 HG3 -0.08 -0.02 -0.21 -0.04 1.46 1.10 1hkxM1 LYS 352 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1hkxM1 LYS 352 HD3 -0.06 -0.04 0.07 -0.04 1.68 1.61 1hkxM1 LYS 352 HE2 -0.06 0.04 0.03 -0.04 2.99 2.96 1hkxM1 LYS 352 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 1hkxM1 VAL 353 H -0.40 0.60 -0.02 -0.55 8.24 7.87 1hkxM1 VAL 353 HA -0.16 0.03 0.44 -0.75 4.13 3.68 1hkxM1 VAL 353 HB -0.67 0.00 -0.01 -0.04 2.12 1.40 1hkxM1 VAL 353 HG13 -0.32 0.05 0.02 -0.04 0.97 0.67 1hkxM1 VAL 353 HG23 -1.85 0.03 -0.00 -0.04 0.95 -0.91 1hkxM1 THR 354 H -0.35 0.57 -0.20 -0.55 8.28 7.74 1hkxM1 THR 354 HA 0.53 0.02 0.34 -0.75 4.39 4.53 1hkxM1 THR 354 HB -0.12 0.08 0.05 -0.04 4.32 4.29 1hkxM1 THR 354 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 1hkxM1 GLU 355 H -0.10 0.48 -0.41 -0.55 8.60 8.02 1hkxM1 GLU 355 HA -0.06 0.04 0.47 -0.75 4.29 3.98 1hkxM1 GLU 355 HB2 -0.09 0.34 0.19 -0.04 2.09 2.49 1hkxM1 GLU 355 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.85 1hkxM1 GLU 355 HG2 -0.06 -0.03 -0.00 -0.04 2.34 2.21 1hkxM1 GLU 355 HG3 -0.10 -0.03 -0.00 -0.04 2.34 2.16 1hkxM1 GLN 356 H -0.03 0.50 -0.10 -0.55 8.47 8.30 1hkxM1 GLN 356 HA 0.02 0.01 0.42 -0.75 4.36 4.06 1hkxM1 GLN 356 HB2 0.03 0.14 0.23 -0.04 2.15 2.51 1hkxM1 GLN 356 HB3 0.04 -0.06 -0.00 -0.04 2.02 1.96 1hkxM1 GLN 356 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 1hkxM1 GLN 356 HG3 -0.04 0.37 0.10 -0.04 2.39 2.78 1hkxM1 GLN 356 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1hkxM1 GLN 356 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 1hkxM1 LEU 357 H 0.13 0.81 -0.07 -0.55 8.37 8.70 1hkxM1 LEU 357 HA 0.14 -0.03 0.27 -0.75 4.35 3.98 1hkxM1 LEU 357 HB2 0.37 0.06 0.07 -0.04 1.64 2.10 1hkxM1 LEU 357 HB3 0.22 0.13 0.05 -0.04 1.64 2.00 1hkxM1 LEU 357 HG 0.11 -0.03 -0.19 -0.04 1.64 1.49 1hkxM1 LEU 357 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 1hkxM1 LEU 357 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.62 1hkxM1 ILE 358 H 0.07 0.38 -0.52 -0.55 8.25 7.63 1hkxM1 ILE 358 HA 0.08 0.05 0.46 -0.75 4.18 4.02 1hkxM1 ILE 358 HB 0.00 0.10 0.12 -0.04 1.89 2.07 1hkxM1 ILE 358 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.44 1hkxM1 ILE 358 HG13 0.07 0.03 -0.05 -0.04 1.21 1.22 1hkxM1 ILE 358 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 1hkxM1 ILE 358 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.72 1hkxM1 GLU 359 H 0.06 0.50 -0.23 -0.55 8.60 8.38 1hkxM1 GLU 359 HA 0.04 0.05 0.42 -0.75 4.29 4.06 1hkxM1 GLU 359 HB2 0.03 0.12 0.17 -0.04 2.09 2.37 1hkxM1 GLU 359 HB3 0.05 0.00 0.08 -0.04 1.99 2.09 1hkxM1 GLU 359 HG2 0.05 -0.03 0.03 -0.04 2.34 2.34 1hkxM1 GLU 359 HG3 0.02 0.00 0.04 -0.04 2.34 2.37 1hkxM1 ALA 360 H 0.12 0.53 -0.15 -0.55 8.40 8.36 1hkxM1 ALA 360 HA 0.16 -0.02 0.36 -0.75 4.34 4.09 1hkxM1 ALA 360 HB3 0.21 0.05 0.00 -0.04 1.41 1.62 1hkxM1 ILE 361 H 0.22 0.46 -0.22 -0.55 8.25 8.15 1hkxM1 ILE 361 HA 0.19 -0.05 0.35 -0.75 4.18 3.91 1hkxM1 ILE 361 HB 0.07 0.10 0.08 -0.04 1.89 2.10 1hkxM1 ILE 361 HG12 0.08 -0.06 -0.04 -0.04 1.49 1.42 1hkxM1 ILE 361 HG13 0.40 0.02 0.03 -0.04 1.21 1.61 1hkxM1 ILE 361 HG23 -0.14 0.02 -0.17 -0.04 0.93 0.59 1hkxM1 ILE 361 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 1hkxM1 SER 362 H 0.07 0.44 -0.32 -0.55 8.46 8.11 1hkxM1 SER 362 HA 0.00 0.05 0.37 -0.75 4.49 4.16 1hkxM1 SER 362 HB2 0.04 0.05 0.15 -0.04 3.95 4.14 1hkxM1 SER 362 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 1hkxM1 ASN 363 H 0.12 0.36 -0.26 -0.55 8.53 8.20 1hkxM1 ASN 363 HA 0.09 0.16 0.75 -0.75 4.76 5.01 1hkxM1 ASN 363 HB2 0.12 -0.04 0.02 -0.04 2.88 2.93 1hkxM1 ASN 363 HB3 0.08 -0.08 0.05 -0.04 2.79 2.80 1hkxM1 ASN 363 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 1hkxM1 ASN 363 HD22 0.06 -0.09 -0.06 -0.04 7.74 7.61 1hkxM1 GLY 364 H 0.20 0.35 -0.28 -0.55 8.43 8.15 1hkxM1 GLY 364 HA2 0.44 0.00 0.33 -0.51 4.01 4.27 1hkxM1 GLY 364 HA3 0.55 0.15 0.56 -0.51 4.01 4.76 1hkxM1 ASP 365 H 0.56 0.48 -0.04 -0.55 8.40 8.86 1hkxM1 ASP 365 HA 0.21 0.14 0.76 -0.75 4.63 4.99 1hkxM1 ASP 365 HB2 0.13 0.15 -0.12 -0.04 2.71 2.83 1hkxM1 ASP 365 HB3 0.19 0.06 0.15 -0.04 2.70 3.06 1hkxM1 PHE 366 H 0.39 0.29 -0.09 -0.55 8.34 8.38 1hkxM1 PHE 366 HA -0.84 0.11 0.25 -0.75 4.62 3.38 1hkxM1 PHE 366 HB2 -0.10 0.07 0.05 -0.04 3.15 3.13 1hkxM1 PHE 366 HB3 -0.01 -0.00 0.01 -0.04 3.06 3.01 1hkxM1 PHE 366 HD2 -0.86 0.03 -0.11 -0.04 7.28 6.30 1hkxM1 PHE 366 HE2 0.02 0.02 -0.16 -0.04 7.38 7.22 1hkxM1 PHE 366 HZ 0.12 0.01 -0.11 -0.04 7.32 7.31 1hkxM1 GLU 367 H 0.11 0.11 -0.23 -0.55 8.60 8.04 1hkxM1 GLU 367 HA -0.03 0.07 0.34 -0.75 4.29 3.92 1hkxM1 GLU 367 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 1hkxM1 GLU 367 HB3 0.02 0.05 -0.00 -0.04 1.99 2.01 1hkxM1 GLU 367 HG2 0.05 0.06 0.01 -0.04 2.34 2.41 1hkxM1 GLU 367 HG3 0.09 0.03 0.01 -0.04 2.34 2.43 1hkxM1 SER 368 H 0.02 0.14 -0.17 -0.55 8.46 7.90 1hkxM1 SER 368 HA 0.00 0.04 0.37 -0.75 4.49 4.14 1hkxM1 SER 368 HB2 0.08 0.10 0.06 -0.04 3.95 4.15 1hkxM1 SER 368 HB3 0.05 0.02 -0.02 -0.04 3.93 3.94 1hkxM1 TYR 369 H 0.00 0.36 -0.30 -0.55 8.29 7.80 1hkxM1 TYR 369 HA -0.07 0.02 0.29 -0.75 4.56 4.05 1hkxM1 TYR 369 HB2 -0.17 -0.00 -0.06 -0.04 3.06 2.79 1hkxM1 TYR 369 HB3 -0.74 0.11 0.08 -0.04 2.98 2.38 1hkxM1 TYR 369 HD2 -0.20 0.01 -0.15 -0.04 7.15 6.76 1hkxM1 TYR 369 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.66 1hkxM1 THR 370 H -0.37 0.59 -0.08 -0.55 8.28 7.87 1hkxM1 THR 370 HA -0.28 0.02 0.35 -0.75 4.39 3.73 1hkxM1 THR 370 HB -0.17 0.05 0.08 -0.04 4.32 4.25 1hkxM1 THR 370 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 1hkxM1 LYS 371 H -0.10 0.45 -0.18 -0.55 8.42 8.04 1hkxM1 LYS 371 HA -0.02 -0.01 0.39 -0.75 4.32 3.92 1hkxM1 LYS 371 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.86 1hkxM1 LYS 371 HB3 -0.01 0.17 0.13 -0.04 1.79 2.04 1hkxM1 LYS 371 HG2 0.03 0.05 -0.18 -0.04 1.46 1.32 1hkxM1 LYS 371 HG3 0.01 -0.06 0.06 -0.04 1.46 1.44 1hkxM1 LYS 371 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1hkxM1 LYS 371 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1hkxM1 LYS 371 HE2 0.01 0.11 0.03 -0.04 2.99 3.10 1hkxM1 LYS 371 HE3 0.03 0.01 -0.06 -0.04 2.99 2.94 1hkxM1 MET 372 H -0.10 0.37 -0.44 -0.55 8.47 7.75 1hkxM1 MET 372 HA 0.12 0.27 0.82 -0.75 4.52 4.97 1hkxM1 MET 372 HB2 -0.05 0.11 0.06 -0.04 2.15 2.22 1hkxM1 MET 372 HB3 0.27 -0.12 0.12 -0.04 2.03 2.26 1hkxM1 MET 372 HG2 0.16 0.00 -0.04 -0.04 2.63 2.72 1hkxM1 MET 372 HG3 0.05 0.04 -0.09 -0.04 2.56 2.52 1hkxM1 MET 372 HE3 0.06 0.02 -0.25 -0.04 2.10 1.88 1hkxM1 CYS 373 H -0.12 0.65 -0.34 -0.55 8.50 8.14 1hkxM1 CYS 373 HA -0.13 -0.00 1.18 -0.75 4.58 4.87 1hkxM1 CYS 373 HB2 -0.22 -0.00 0.10 -0.04 2.97 2.82 1hkxM1 CYS 373 HB3 -0.10 0.02 -0.09 -0.04 2.97 2.76 1hkxM1 ASP 374 H -0.02 0.52 0.17 -0.55 8.40 8.53 1hkxM1 ASP 374 HA 0.03 0.13 0.53 -0.75 4.63 4.55 1hkxM1 ASP 374 HB2 0.05 0.03 -0.05 -0.04 2.71 2.70 1hkxM1 ASP 374 HB3 0.01 0.14 0.13 -0.04 2.70 2.94 1hkxM1 PRO 375 HA 0.05 0.04 0.43 -0.51 4.44 4.45 1hkxM1 PRO 375 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 1hkxM1 PRO 375 HB3 0.04 -0.01 0.13 -0.04 2.02 2.13 1hkxM1 PRO 375 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1hkxM1 PRO 375 HG3 0.03 0.10 0.11 -0.04 2.03 2.22 1hkxM1 PRO 375 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 1hkxM1 PRO 375 HD3 0.02 0.26 0.30 -0.04 3.65 4.19 1hkxM1 GLY 376 H 0.01 0.08 -0.41 -0.55 8.43 7.57 1hkxM1 GLY 376 HA2 0.01 0.12 0.66 -0.51 4.01 4.29 1hkxM1 GLY 376 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 1hkxM1 MET 377 H 0.03 0.41 -0.47 -0.55 8.47 7.90 1hkxM1 MET 377 HA 0.01 0.24 0.46 -0.75 4.52 4.47 1hkxM1 MET 377 HB2 0.01 0.15 0.14 -0.04 2.15 2.41 1hkxM1 MET 377 HB3 0.08 -0.11 -0.05 -0.04 2.03 1.91 1hkxM1 MET 377 HG2 0.03 0.01 -0.39 -0.04 2.63 2.24 1hkxM1 MET 377 HG3 0.01 -0.04 -0.31 -0.04 2.56 2.18 1hkxM1 MET 377 HE3 0.15 -0.01 -0.20 -0.04 2.10 2.00 1hkxM1 THR 378 H -0.00 0.30 0.36 -0.55 8.28 8.40 1hkxM1 THR 378 HA -0.10 0.41 1.19 -0.75 4.39 5.14 1hkxM1 THR 378 HB -0.16 -0.02 0.09 -0.04 4.32 4.19 1hkxM1 THR 378 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 1hkxM1 ALA 379 H -0.34 0.50 0.37 -0.55 8.40 8.39 1hkxM1 ALA 379 HA -0.85 0.27 0.91 -0.75 4.34 3.92 1hkxM1 ALA 379 HB3 -0.93 -0.00 -0.14 -0.04 1.41 0.30 1hkxM1 PHE 380 H -0.48 0.59 0.42 -0.55 8.34 8.32 1hkxM1 PHE 380 HA -0.28 0.24 0.88 -0.75 4.62 4.71 1hkxM1 PHE 380 HB2 -0.75 -0.03 0.26 -0.04 3.15 2.59 1hkxM1 PHE 380 HB3 -0.68 0.02 0.04 -0.04 3.06 2.39 1hkxM1 PHE 380 HD2 -0.25 0.07 -0.06 -0.04 7.28 7.01 1hkxM1 PHE 380 HE2 -0.07 -0.00 -0.17 -0.04 7.38 7.11 1hkxM1 PHE 380 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.16 1hkxM1 GLU 381 H 0.01 0.33 0.18 -0.55 8.60 8.57 1hkxM1 GLU 381 HA 0.11 0.32 0.67 -0.75 4.29 4.64 1hkxM1 GLU 381 HB2 0.16 0.13 0.07 -0.04 2.09 2.42 1hkxM1 GLU 381 HB3 0.22 0.08 -0.17 -0.04 1.99 2.08 1hkxM1 GLU 381 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.15 1hkxM1 GLU 381 HG3 0.12 -0.25 -0.19 -0.04 2.34 1.98 1hkxM1 PRO 382 HA 0.03 -0.00 0.46 -0.51 4.44 4.41 1hkxM1 PRO 382 HB2 0.02 0.10 0.06 -0.04 2.28 2.42 1hkxM1 PRO 382 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1hkxM1 PRO 382 HG2 0.03 0.25 -0.12 -0.04 2.03 2.15 1hkxM1 PRO 382 HG3 0.04 -0.08 0.07 -0.04 2.03 2.01 1hkxM1 PRO 382 HD2 0.06 0.20 0.08 -0.04 3.68 3.98 1hkxM1 PRO 382 HD3 0.09 0.28 0.02 -0.04 3.65 4.00 1hkxM1 GLU 383 H 0.06 0.17 -0.28 -0.55 8.60 8.01 1hkxM1 GLU 383 HA 0.11 0.09 0.36 -0.75 4.29 4.10 1hkxM1 GLU 383 HB2 0.22 -0.02 -0.05 -0.04 2.09 2.20 1hkxM1 GLU 383 HB3 0.27 0.01 0.01 -0.04 1.99 2.24 1hkxM1 GLU 383 HG2 -0.51 0.03 -0.02 -0.04 2.34 1.80 1hkxM1 GLU 383 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.25 1hkxM1 ALA 384 H 0.05 0.33 -0.34 -0.55 8.40 7.89 1hkxM1 ALA 384 HA 0.03 0.13 0.55 -0.75 4.34 4.29 1hkxM1 ALA 384 HB3 -0.31 -0.01 0.08 -0.04 1.41 1.13 1hkxM1 LEU 385 H 0.05 0.45 -0.54 -0.55 8.37 7.78 1hkxM1 LEU 385 HA 0.02 0.07 0.35 -0.75 4.35 4.03 1hkxM1 LEU 385 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 1hkxM1 LEU 385 HB3 0.01 -0.04 0.15 -0.04 1.64 1.73 1hkxM1 LEU 385 HG 0.07 0.15 -0.14 -0.04 1.64 1.68 1hkxM1 LEU 385 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.89 1hkxM1 LEU 385 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 1hkxM1 GLY 386 H -0.01 0.11 -0.17 -0.55 8.43 7.82 1hkxM1 GLY 386 HA2 -0.07 -0.05 0.31 -0.51 4.01 3.69 1hkxM1 GLY 386 HA3 -0.03 0.12 0.58 -0.51 4.01 4.17 1hkxM1 ASN 387 H -0.01 0.62 -0.31 -0.55 8.53 8.29 1hkxM1 ASN 387 HA 0.05 0.10 0.82 -0.75 4.76 4.98 1hkxM1 ASN 387 HB2 -0.09 0.07 0.05 -0.04 2.88 2.87 1hkxM1 ASN 387 HB3 -0.06 -0.05 0.04 -0.04 2.79 2.68 1hkxM1 ASN 387 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.91 1hkxM1 ASN 387 HD22 -0.02 0.19 0.01 -0.04 7.74 7.88 1hkxM1 LEU 388 H -0.01 0.13 0.18 -0.55 8.37 8.12 1hkxM1 LEU 388 HA -0.45 0.32 0.86 -0.75 4.35 4.32 1hkxM1 LEU 388 HB2 -0.21 -0.01 0.08 -0.04 1.64 1.46 1hkxM1 LEU 388 HB3 -0.16 -0.05 0.21 -0.04 1.64 1.60 1hkxM1 LEU 388 HG -0.39 -0.04 -0.02 -0.04 1.64 1.15 1hkxM1 LEU 388 HD13 -0.22 0.02 -0.24 -0.04 0.93 0.45 1hkxM1 LEU 388 HD23 -1.26 0.04 -0.08 -0.04 0.89 -0.45 1hkxM1 VAL 389 H -0.35 0.56 0.36 -0.55 8.24 8.26 1hkxM1 VAL 389 HA -0.20 0.19 0.99 -0.75 4.13 4.35 1hkxM1 VAL 389 HB -0.33 -0.03 0.04 -0.04 2.12 1.76 1hkxM1 VAL 389 HG13 -0.82 0.03 -0.12 -0.04 0.97 0.02 1hkxM1 VAL 389 HG23 -0.35 0.04 -0.09 -0.04 0.95 0.50 1hkxM1 GLU 390 H -0.08 0.17 0.24 -0.55 8.60 8.38 1hkxM1 GLU 390 HA -0.03 0.45 1.18 -0.75 4.29 5.13 1hkxM1 GLU 390 HB2 -0.06 -0.03 -0.11 -0.04 2.09 1.85 1hkxM1 GLU 390 HB3 -0.03 -0.09 0.06 -0.04 1.99 1.89 1hkxM1 GLU 390 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.18 1hkxM1 GLU 390 HG3 -0.02 0.23 -0.15 -0.04 2.34 2.37 1hkxM1 GLY 391 H 0.06 0.70 0.18 -0.55 8.43 8.82 1hkxM1 GLY 391 HA2 0.09 0.32 0.47 -0.51 4.01 4.38 1hkxM1 GLY 391 HA3 0.09 0.00 0.73 -0.51 4.01 4.32 1hkxM1 LEU 392 H 0.19 0.15 0.19 -0.55 8.37 8.35 1hkxM1 LEU 392 HA 0.61 0.23 0.73 -0.75 4.35 5.17 1hkxM1 LEU 392 HB2 0.26 0.01 0.08 -0.04 1.64 1.94 1hkxM1 LEU 392 HB3 0.56 -0.03 -0.01 -0.04 1.64 2.12 1hkxM1 LEU 392 HG 0.36 0.03 -0.10 -0.04 1.64 1.89 1hkxM1 LEU 392 HD13 0.11 -0.00 -0.25 -0.04 0.93 0.75 1hkxM1 LEU 392 HD23 -0.08 0.02 -0.06 -0.04 0.89 0.73 1hkxM1 ASP 393 H 0.17 0.13 -0.02 -0.55 8.40 8.13 1hkxM1 ASP 393 HA 0.11 0.06 0.34 -0.75 4.63 4.39 1hkxM1 ASP 393 HB2 0.09 0.01 0.15 -0.04 2.71 2.92 1hkxM1 ASP 393 HB3 0.06 0.08 -0.05 -0.04 2.70 2.75 1hkxM1 PHE 394 H 0.16 0.19 -0.35 -0.55 8.34 7.78 1hkxM1 PHE 394 HA -0.04 0.07 0.28 -0.75 4.62 4.17 1hkxM1 PHE 394 HB2 -0.12 0.01 -0.00 -0.04 3.15 2.99 1hkxM1 PHE 394 HB3 -0.44 0.06 -0.11 -0.04 3.06 2.52 1hkxM1 PHE 394 HD2 -0.12 -0.00 -0.21 -0.04 7.28 6.91 1hkxM1 PHE 394 HE2 0.06 -0.01 -0.14 -0.04 7.38 7.26 1hkxM1 PHE 394 HZ 0.08 0.18 -0.29 -0.04 7.32 7.25 1hkxM1 HIS 395 H 0.11 0.18 -0.43 -0.55 8.41 7.73 1hkxM1 HIS 395 HA 0.47 0.12 0.45 -0.75 4.63 4.91 1hkxM1 HIS 395 HB2 0.49 0.06 -0.04 -0.04 3.26 3.73 1hkxM1 HIS 395 HB3 0.37 0.03 -0.01 -0.04 3.20 3.54 1hkxM1 HIS 395 HD2 0.47 0.03 -0.15 -0.04 6.97 7.28 1hkxM1 HIS 395 HE1 0.13 0.10 -0.23 -0.04 7.75 7.70 1hkxM1 ARG 396 H 0.19 0.42 -0.28 -0.55 8.46 8.25 1hkxM1 ARG 396 HA -0.35 -0.01 0.34 -0.75 4.34 3.57 1hkxM1 ARG 396 HB2 -0.46 0.01 0.06 -0.04 1.90 1.47 1hkxM1 ARG 396 HB3 -0.15 0.19 0.12 -0.04 1.80 1.91 1hkxM1 ARG 396 HG2 -0.37 -0.06 -0.11 -0.04 1.67 1.08 1hkxM1 ARG 396 HG3 -1.10 -0.05 0.04 -0.04 1.67 0.51 1hkxM1 ARG 396 HD2 -0.15 0.04 -0.03 -0.04 3.22 3.04 1hkxM1 ARG 396 HD3 -0.19 -0.01 -0.04 -0.04 3.22 2.94 1hkxM1 PHE 397 H -0.03 0.35 -0.42 -0.55 8.34 7.70 1hkxM1 PHE 397 HA -0.31 -0.01 0.30 -0.75 4.62 3.85 1hkxM1 PHE 397 HB2 -0.41 -0.00 0.06 -0.04 3.15 2.76 1hkxM1 PHE 397 HB3 -0.80 0.13 0.01 -0.04 3.06 2.36 1hkxM1 PHE 397 HD2 -0.77 0.01 -0.09 -0.04 7.28 6.38 1hkxM1 PHE 397 HE2 -0.26 -0.00 -0.03 -0.04 7.38 7.04 1hkxM1 PHE 397 HZ -0.19 -0.01 -0.01 -0.04 7.32 7.07 1hkxM1 TYR 398 H -0.03 0.38 -0.32 -0.55 8.29 7.77 1hkxM1 TYR 398 HA -0.39 0.12 0.50 -0.75 4.56 4.03 1hkxM1 TYR 398 HB2 -0.17 0.09 0.01 -0.04 3.06 2.94 1hkxM1 TYR 398 HB3 -0.24 0.04 0.03 -0.04 2.98 2.77 1hkxM1 TYR 398 HD2 -0.01 0.05 0.01 -0.04 7.15 7.16 1hkxM1 TYR 398 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.64 1hkxM1 PHE 399 H 0.07 0.22 -0.29 -0.55 8.34 7.79 1hkxM1 PHE 399 HA -0.16 0.20 0.59 -0.75 4.62 4.50 1hkxM1 PHE 399 HB2 -0.16 0.05 0.18 -0.04 3.15 3.18 1hkxM1 PHE 399 HB3 0.11 -0.09 -0.05 -0.04 3.06 2.99 1hkxM1 PHE 399 HD2 0.23 0.07 -0.13 -0.04 7.28 7.41 1hkxM1 PHE 399 HE2 -0.16 0.01 -0.21 -0.04 7.38 6.97 1hkxM1 PHE 399 HZ -0.41 0.01 -0.15 -0.04 7.32 6.72 1hkxM1 GLU 400 H -0.30 0.56 0.10 -0.55 8.60 8.40 1hkxM1 GLU 400 HA -0.74 -0.00 0.30 -0.75 4.29 3.09 1hkxM1 GLU 400 HB2 -0.36 0.09 0.06 -0.04 2.09 1.84 1hkxM1 GLU 400 HB3 -0.31 -0.03 -0.06 -0.04 1.99 1.55 1hkxM1 GLU 400 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 1hkxM1 GLU 400 HG3 -0.21 -0.02 0.05 -0.04 2.34 2.12 1hkxM1 ASN 401 H -0.73 0.33 -0.57 -0.55 8.53 7.01 1hkxM1 ASN 401 HA -0.56 0.13 0.90 -0.75 4.76 4.48 1hkxM1 ASN 401 HB2 -1.01 0.17 0.14 -0.04 2.88 2.13 1hkxM1 ASN 401 HB3 -0.51 -0.08 0.19 -0.04 2.79 2.34 1hkxM1 ASN 401 HD21 -0.17 -0.05 -0.04 -0.04 7.03 6.72 1hkxM1 ASN 401 HD22 -0.27 -0.02 0.00 -0.04 7.74 7.41 1hkxM1 LEU 402 H -0.93 0.41 -0.54 -0.55 8.37 6.77 1hkxM1 LEU 402 HA -0.20 -0.08 0.48 -0.75 4.35 3.80 1hkxM1 LEU 402 HB2 -0.28 0.37 0.12 -0.04 1.64 1.81 1hkxM1 LEU 402 HB3 -0.13 -0.07 0.09 -0.04 1.64 1.50 1hkxM1 LEU 402 HG -0.29 0.12 -0.42 -0.04 1.64 1.01 1hkxM1 LEU 402 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 1hkxM1 LEU 402 HD23 -0.11 -0.06 0.12 -0.04 0.89 0.80 1hkxM1 TRP 403 H 0.01 0.08 0.08 -0.55 7.97 7.59 1hkxM1 TRP 403 HA -0.00 0.33 0.85 -0.75 4.62 5.04 1hkxM1 TRP 403 HB2 -0.02 -0.04 0.09 -0.04 3.23 3.21 1hkxM1 TRP 403 HB3 -0.00 -0.03 0.10 -0.04 3.23 3.26 1hkxM1 TRP 403 HD1 -0.02 -0.05 0.03 -0.04 7.22 7.14 1hkxM1 TRP 403 HE1 -0.01 -0.06 0.04 -0.04 10.20 10.13 1hkxM1 TRP 403 HE3 0.03 0.09 0.17 -0.04 7.59 7.83 1hkxM1 TRP 403 HZ2 0.02 -0.11 -0.04 -0.04 7.44 7.27 1hkxM1 TRP 403 HZ3 0.18 -0.04 0.13 -0.04 7.13 7.36 1hkxM1 TRP 403 HH2 0.16 -0.25 -0.15 -0.04 7.19 6.91 1hkxM1 SER 404 H 0.12 0.08 -0.03 -0.55 8.46 8.08 1hkxM1 SER 404 HA 0.10 0.04 0.44 -0.75 4.49 4.32 1hkxM1 SER 404 HB2 0.05 -0.05 0.17 -0.04 3.95 4.08 1hkxM1 SER 404 HB3 0.06 0.01 0.11 -0.04 3.93 4.07 1hkxM1 ARG 405 H 0.15 0.77 -0.57 -0.55 8.46 8.25 1hkxM1 ARG 405 HA 0.07 0.13 0.30 -0.75 4.34 4.09 1hkxM1 ARG 405 HB2 0.08 -0.04 0.03 -0.04 1.90 1.93 1hkxM1 ARG 405 HB3 0.07 0.07 0.13 -0.04 1.80 2.03 1hkxM1 ARG 405 HG2 0.23 -0.03 -0.04 -0.04 1.67 1.79 1hkxM1 ARG 405 HG3 0.16 0.16 -0.15 -0.04 1.67 1.80 1hkxM1 ARG 405 HD2 0.06 0.17 -0.03 -0.04 3.22 3.39 1hkxM1 ARG 405 HD3 0.08 -0.22 -0.29 -0.04 3.22 2.74 1hkxM1 ASN 406 H 0.06 -0.05 -0.71 -0.55 8.53 7.28 1hkxM1 ASN 406 HA 0.03 0.10 0.36 -0.75 4.76 4.49 1hkxM1 ASN 406 HB2 0.04 -0.15 0.14 -0.04 2.88 2.87 1hkxM1 ASN 406 HB3 0.03 0.03 0.05 -0.04 2.79 2.85 1hkxM1 ASN 406 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1hkxM1 ASN 406 HD22 0.06 -0.08 0.05 -0.04 7.74 7.72 1hkxM1 SER 407 H 0.04 0.07 0.01 -0.55 8.46 8.03 1hkxM1 SER 407 HA 0.03 0.08 0.40 -0.75 4.49 4.24 1hkxM1 SER 407 HB2 0.03 -0.01 0.20 -0.04 3.95 4.12 1hkxM1 SER 407 HB3 0.03 -0.03 0.12 -0.04 3.93 4.01 1hkxM1 LYS 408 H 0.05 0.08 -1.95 -0.55 8.42 6.04 1hkxM1 LYS 408 HA 0.06 0.07 0.82 -0.75 4.32 4.52 1hkxM1 LYS 408 HB2 0.04 0.09 -0.12 -0.04 1.87 1.84 1hkxM1 LYS 408 HB3 0.05 -0.06 0.11 -0.04 1.79 1.85 1hkxM1 LYS 408 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 1hkxM1 LYS 408 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 1hkxM1 LYS 408 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 1hkxM1 LYS 408 HD3 0.03 -0.05 -0.10 -0.04 1.68 1.52 1hkxM1 LYS 408 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.87 1hkxM1 LYS 408 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 1hkxM1 PRO 409 HA 0.05 0.07 0.58 -0.51 4.44 4.63 1hkxM1 PRO 409 HB2 0.04 -0.05 0.10 -0.04 2.28 2.33 1hkxM1 PRO 409 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 1hkxM1 PRO 409 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 1hkxM1 PRO 409 HG3 0.03 0.15 0.10 -0.04 2.03 2.28 1hkxM1 PRO 409 HD2 0.04 0.03 -0.06 -0.04 3.68 3.64 1hkxM1 PRO 409 HD3 0.04 0.02 -0.41 -0.04 3.65 3.26 1hkxM1 VAL 410 H 0.07 0.21 0.28 -0.55 8.24 8.24 1hkxM1 VAL 410 HA 0.11 0.29 1.10 -0.75 4.13 4.87 1hkxM1 VAL 410 HB 0.05 0.07 0.13 -0.04 2.12 2.34 1hkxM1 VAL 410 HG13 0.05 -0.03 -0.26 -0.04 0.97 0.70 1hkxM1 VAL 410 HG23 0.09 0.00 -0.20 -0.04 0.95 0.80 1hkxM1 HIS 411 H 0.17 0.60 0.34 -0.55 8.41 8.98 1hkxM1 HIS 411 HA 0.03 0.16 1.00 -0.75 4.63 5.07 1hkxM1 HIS 411 HB2 0.03 0.01 0.01 -0.04 3.26 3.27 1hkxM1 HIS 411 HB3 0.03 -0.05 0.14 -0.04 3.20 3.28 1hkxM1 HIS 411 HD2 0.02 0.02 0.06 -0.04 6.97 7.02 1hkxM1 HIS 411 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.62 1hkxM1 THR 412 H -0.54 0.19 0.22 -0.55 8.28 7.59 1hkxM1 THR 412 HA -0.08 0.34 1.25 -0.75 4.39 5.15 1hkxM1 THR 412 HB -0.13 -0.04 0.00 -0.04 4.32 4.11 1hkxM1 THR 412 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 1hkxM1 THR 413 H -0.02 0.65 0.38 -0.55 8.28 8.74 1hkxM1 THR 413 HA -0.06 0.13 0.89 -0.75 4.39 4.60 1hkxM1 THR 413 HB 0.04 -0.06 0.09 -0.04 4.32 4.35 1hkxM1 THR 413 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1hkxM1 ILE 414 H -0.03 0.18 0.08 -0.55 8.25 7.94 1hkxM1 ILE 414 HA 0.09 0.36 1.02 -0.75 4.18 4.90 1hkxM1 ILE 414 HB -0.11 -0.04 0.17 -0.04 1.89 1.87 1hkxM1 ILE 414 HG12 -0.21 0.09 -0.11 -0.04 1.49 1.21 1hkxM1 ILE 414 HG13 -0.11 -0.07 -0.25 -0.04 1.21 0.74 1hkxM1 ILE 414 HG23 -0.25 -0.00 -0.13 -0.04 0.93 0.51 1hkxM1 ILE 414 HD13 -0.32 0.00 -0.13 -0.04 0.88 0.40 1hkxM1 LEU 415 H 0.10 0.41 0.12 -0.55 8.37 8.46 1hkxM1 LEU 415 HA 0.04 0.05 0.60 -0.75 4.35 4.29 1hkxM1 LEU 415 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1hkxM1 LEU 415 HB3 0.06 0.02 -0.08 -0.04 1.64 1.60 1hkxM1 LEU 415 HG 0.05 0.01 -0.03 -0.04 1.64 1.62 1hkxM1 LEU 415 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1hkxM1 LEU 415 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 1hkxM1 ASN 416 H 0.04 0.09 0.20 -0.55 8.53 8.31 1hkxM1 ASN 416 HA 0.02 0.05 0.40 -0.75 4.76 4.47 1hkxM1 ASN 416 HB2 0.07 -0.07 -0.03 -0.04 2.88 2.81 1hkxM1 ASN 416 HB3 0.12 0.05 -0.02 -0.04 2.79 2.90 1hkxM1 ASN 416 HD21 0.19 -0.01 0.01 -0.04 7.03 7.18 1hkxM1 ASN 416 HD22 0.10 -0.03 0.00 -0.04 7.74 7.77 1hkxM1 PRO 417 HA 0.18 0.24 0.58 -0.51 4.44 4.94 1hkxM1 PRO 417 HB2 -0.06 -0.05 -0.05 -0.04 2.28 2.08 1hkxM1 PRO 417 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 1hkxM1 PRO 417 HG2 -0.06 0.00 0.01 -0.04 2.03 1.95 1hkxM1 PRO 417 HG3 -0.01 0.07 -0.21 -0.04 2.03 1.84 1hkxM1 PRO 417 HD2 -0.05 0.03 0.14 -0.04 3.68 3.77 1hkxM1 PRO 417 HD3 0.01 0.01 -0.16 -0.04 3.65 3.47 1hkxM1 HIS 418 H 0.18 0.38 0.31 -0.55 8.41 8.72 1hkxM1 HIS 418 HA -0.06 0.10 0.85 -0.75 4.63 4.76 1hkxM1 HIS 418 HB2 -0.03 0.01 0.22 -0.04 3.26 3.42 1hkxM1 HIS 418 HB3 -0.17 -0.01 0.03 -0.04 3.20 3.00 1hkxM1 HIS 418 HD2 0.02 0.46 -0.17 -0.04 6.97 7.23 1hkxM1 HIS 418 HE1 -0.01 -0.06 -0.00 -0.04 7.75 7.64 1hkxM1 ILE 419 H -0.08 0.15 0.17 -0.55 8.25 7.94 1hkxM1 ILE 419 HA 0.00 0.30 1.07 -0.75 4.18 4.80 1hkxM1 ILE 419 HB -0.07 -0.02 0.12 -0.04 1.89 1.88 1hkxM1 ILE 419 HG12 -0.12 0.04 -0.01 -0.04 1.49 1.36 1hkxM1 ILE 419 HG13 -0.04 0.03 -0.11 -0.04 1.21 1.04 1hkxM1 ILE 419 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.66 1hkxM1 ILE 419 HD13 -0.07 -0.04 -0.18 -0.04 0.88 0.55 1hkxM1 HIS 420 H 0.10 0.58 0.34 -0.55 8.41 8.89 1hkxM1 HIS 420 HA 0.05 0.17 0.92 -0.75 4.63 5.01 1hkxM1 HIS 420 HB2 0.07 -0.01 0.23 -0.04 3.26 3.51 1hkxM1 HIS 420 HB3 0.06 -0.00 0.00 -0.04 3.20 3.21 1hkxM1 HIS 420 HD2 0.06 -0.00 -0.11 -0.04 6.97 6.87 1hkxM1 HIS 420 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 1hkxM1 LEU 421 H 0.09 0.17 0.04 -0.55 8.37 8.12 1hkxM1 LEU 421 HA 0.08 0.10 0.63 -0.75 4.35 4.41 1hkxM1 LEU 421 HB2 0.06 -0.03 0.16 -0.04 1.64 1.78 1hkxM1 LEU 421 HB3 0.07 0.15 0.03 -0.04 1.64 1.85 1hkxM1 LEU 421 HG 0.02 -0.03 -0.01 -0.04 1.64 1.58 1hkxM1 LEU 421 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1hkxM1 LEU 421 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 1hkxM1 MET 422 H 0.13 0.46 0.10 -0.55 8.47 8.61 1hkxM1 MET 422 HA 0.08 0.11 0.87 -0.75 4.52 4.83 1hkxM1 MET 422 HB2 0.13 -0.04 -0.00 -0.04 2.15 2.20 1hkxM1 MET 422 HB3 0.09 -0.04 -0.04 -0.04 2.03 2.00 1hkxM1 MET 422 HG2 0.07 -0.02 -0.07 -0.04 2.63 2.57 1hkxM1 MET 422 HG3 0.07 0.04 -0.18 -0.04 2.56 2.45 1hkxM1 MET 422 HE3 0.14 -0.02 -0.10 -0.04 2.10 2.08 1hkxM1 GLY 423 H 0.07 0.13 0.06 -0.55 8.43 8.14 1hkxM1 GLY 423 HA2 0.05 0.04 0.33 -0.51 4.01 3.93 1hkxM1 GLY 423 HA3 0.07 -0.02 0.43 -0.51 4.01 3.97 1hkxM1 ASP 424 H 0.05 0.04 0.24 -0.55 8.40 8.19 1hkxM1 ASP 424 HA 0.10 0.24 0.88 -0.75 4.63 5.10 1hkxM1 ASP 424 HB2 0.01 -0.00 0.06 -0.04 2.71 2.74 1hkxM1 ASP 424 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1hkxM1 GLU 425 H 0.05 -0.04 0.17 -0.55 8.60 8.24 1hkxM1 GLU 425 HA -0.21 0.23 0.86 -0.75 4.29 4.42 1hkxM1 GLU 425 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.11 1hkxM1 GLU 425 HB3 -0.21 0.03 0.14 -0.04 1.99 1.90 1hkxM1 GLU 425 HG2 -0.22 0.09 0.06 -0.04 2.34 2.23 1hkxM1 GLU 425 HG3 -0.08 -0.09 0.01 -0.04 2.34 2.15 1hkxM1 SER 426 H 0.22 0.34 -0.07 -0.55 8.46 8.41 1hkxM1 SER 426 HA 0.62 0.19 0.98 -0.75 4.49 5.53 1hkxM1 SER 426 HB2 0.29 0.14 0.24 -0.04 3.95 4.58 1hkxM1 SER 426 HB3 0.26 -0.10 -0.10 -0.04 3.93 3.96 1hkxM1 ALA 427 H 0.30 0.74 0.40 -0.55 8.40 9.29 1hkxM1 ALA 427 HA 0.12 0.17 0.69 -0.75 4.34 4.57 1hkxM1 ALA 427 HB3 -0.21 0.00 -0.10 -0.04 1.41 1.06 1hkxM1 CYS 428 H 0.14 0.27 0.27 -0.55 8.50 8.63 1hkxM1 CYS 428 HA 0.23 0.24 1.05 -0.75 4.58 5.34 1hkxM1 CYS 428 HB2 0.16 0.02 -0.02 -0.04 2.97 3.09 1hkxM1 CYS 428 HB3 0.23 -0.01 0.17 -0.04 2.97 3.31 1hkxM1 ILE 429 H 0.25 0.57 0.36 -0.55 8.25 8.89 1hkxM1 ILE 429 HA 0.15 0.40 1.22 -0.75 4.18 5.19 1hkxM1 ILE 429 HB 0.13 -0.08 -0.12 -0.04 1.89 1.78 1hkxM1 ILE 429 HG12 0.34 0.05 -0.29 -0.04 1.49 1.55 1hkxM1 ILE 429 HG13 0.11 -0.00 -0.17 -0.04 1.21 1.11 1hkxM1 ILE 429 HG23 0.47 0.04 0.03 -0.04 0.93 1.42 1hkxM1 ILE 429 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 1hkxM1 ALA 430 H 0.18 0.51 0.38 -0.55 8.40 8.91 1hkxM1 ALA 430 HA 0.02 0.39 1.17 -0.75 4.34 5.17 1hkxM1 ALA 430 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 1hkxM1 TYR 431 H -0.41 0.53 0.38 -0.55 8.29 8.25 1hkxM1 TYR 431 HA 0.07 0.28 0.63 -0.75 4.56 4.78 1hkxM1 TYR 431 HB2 0.03 0.10 -0.05 -0.04 3.06 3.10 1hkxM1 TYR 431 HB3 0.04 -0.07 -0.23 -0.04 2.98 2.67 1hkxM1 TYR 431 HD2 0.04 0.05 -0.46 -0.04 7.15 6.74 1hkxM1 TYR 431 HE2 0.05 -0.00 -0.19 -0.04 6.85 6.67 1hkxM1 ILE 432 H 0.17 0.56 0.24 -0.55 8.25 8.67 1hkxM1 ILE 432 HA -0.01 0.13 0.81 -0.75 4.18 4.35 1hkxM1 ILE 432 HB 0.08 -0.10 0.13 -0.04 1.89 1.96 1hkxM1 ILE 432 HG12 0.05 0.07 -0.04 -0.04 1.49 1.54 1hkxM1 ILE 432 HG13 0.04 -0.03 -0.04 -0.04 1.21 1.13 1hkxM1 ILE 432 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1hkxM1 ILE 432 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 1hkxM1 ARG 433 H 0.02 0.84 0.43 -0.55 8.46 9.20 1hkxM1 ARG 433 HA 0.18 0.25 1.06 -0.75 4.34 5.08 1hkxM1 ARG 433 HB2 0.16 -0.01 -0.04 -0.04 1.90 1.96 1hkxM1 ARG 433 HB3 0.05 -0.03 0.18 -0.04 1.80 1.95 1hkxM1 ARG 433 HG2 0.07 -0.03 -0.23 -0.04 1.67 1.44 1hkxM1 ARG 433 HG3 0.14 0.01 -0.05 -0.04 1.67 1.74 1hkxM1 ARG 433 HD2 0.16 -0.02 -0.12 -0.04 3.22 3.20 1hkxM1 ARG 433 HD3 0.04 -0.01 -0.14 -0.04 3.22 3.08 1hkxM1 ILE 434 H 0.07 0.59 0.34 -0.55 8.25 8.70 1hkxM1 ILE 434 HA 0.06 0.32 1.13 -0.75 4.18 4.94 1hkxM1 ILE 434 HB 0.06 -0.07 0.16 -0.04 1.89 2.00 1hkxM1 ILE 434 HG12 0.06 -0.06 -0.15 -0.04 1.49 1.30 1hkxM1 ILE 434 HG13 0.05 -0.03 -0.05 -0.04 1.21 1.14 1hkxM1 ILE 434 HG23 0.07 0.01 -0.14 -0.04 0.93 0.82 1hkxM1 ILE 434 HD13 0.05 0.02 -0.06 -0.04 0.88 0.84 1hkxM1 THR 435 H 0.09 0.55 0.36 -0.55 8.28 8.73 1hkxM1 THR 435 HA 0.07 0.35 1.18 -0.75 4.39 5.24 1hkxM1 THR 435 HB 0.04 0.06 -0.00 -0.04 4.32 4.38 1hkxM1 THR 435 HG23 0.04 -0.03 -0.21 -0.04 1.22 0.99 1hkxM1 GLN 436 H 0.14 0.62 0.33 -0.55 8.47 9.02 1hkxM1 GLN 436 HA 0.07 0.31 1.05 -0.75 4.36 5.03 1hkxM1 GLN 436 HB2 0.15 -0.08 0.23 -0.04 2.15 2.40 1hkxM1 GLN 436 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1hkxM1 GLN 436 HG2 0.04 0.03 -0.05 -0.04 2.40 2.37 1hkxM1 GLN 436 HG3 0.10 -0.08 -0.17 -0.04 2.39 2.19 1hkxM1 GLN 436 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 1hkxM1 GLN 436 HE22 0.02 0.01 -0.07 -0.04 7.69 7.61 1hkxM1 TYR 437 H -0.20 0.55 0.36 -0.55 8.29 8.45 1hkxM1 TYR 437 HA 0.03 0.27 0.91 -0.75 4.56 5.02 1hkxM1 TYR 437 HB2 0.02 -0.06 -0.02 -0.04 3.06 2.95 1hkxM1 TYR 437 HB3 0.02 0.01 -0.18 -0.04 2.98 2.78 1hkxM1 TYR 437 HD2 0.01 0.00 -0.28 -0.04 7.15 6.85 1hkxM1 TYR 437 HE2 0.01 -0.07 -0.22 -0.04 6.85 6.53 1hkxM1 LEU 438 H 0.15 0.13 0.05 -0.55 8.37 8.15 1hkxM1 LEU 438 HA -0.05 0.27 0.74 -0.75 4.35 4.55 1hkxM1 LEU 438 HB2 0.06 0.08 0.22 -0.04 1.64 1.95 1hkxM1 LEU 438 HB3 0.03 -0.17 0.20 -0.04 1.64 1.67 1hkxM1 LEU 438 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 1hkxM1 LEU 438 HD13 -0.02 0.05 -0.21 -0.04 0.93 0.72 1hkxM1 LEU 438 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1hkxM1 ASP 439 H 0.06 0.14 0.11 -0.55 8.40 8.17 1hkxM1 ASP 439 HA 0.05 0.00 0.27 -0.75 4.63 4.20 1hkxM1 ASP 439 HB2 0.07 -0.07 0.16 -0.04 2.71 2.82 1hkxM1 ASP 439 HB3 0.09 0.08 0.02 -0.04 2.70 2.85 1hkxM1 ALA 440 H 0.07 0.12 0.17 -0.55 8.40 8.21 1hkxM1 ALA 440 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 1hkxM1 ALA 440 HB3 0.03 0.12 0.06 -0.04 1.41 1.58 1hkxM1 GLY 441 H 0.03 0.01 -0.26 -0.55 8.43 7.66 1hkxM1 GLY 441 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1hkxM1 GLY 441 HA3 0.01 0.17 0.55 -0.51 4.01 4.23 1hkxM1 GLY 442 H 0.01 0.88 -0.73 -0.55 8.43 8.05 1hkxM1 GLY 442 HA2 0.01 -0.11 0.22 -0.51 4.01 3.62 1hkxM1 GLY 442 HA3 0.00 0.13 0.81 -0.51 4.01 4.45 1hkxM1 ILE 443 H -0.01 0.16 -0.18 -0.55 8.25 7.67 1hkxM1 ILE 443 HA -0.03 0.05 0.54 -0.75 4.18 3.99 1hkxM1 ILE 443 HB -0.04 0.08 0.03 -0.04 1.89 1.93 1hkxM1 ILE 443 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.32 1hkxM1 ILE 443 HG13 -0.01 -0.05 -0.01 -0.04 1.21 1.11 1hkxM1 ILE 443 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 1hkxM1 ILE 443 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 1hkxM1 PRO 444 HA -0.12 0.24 0.67 -0.51 4.44 4.71 1hkxM1 PRO 444 HB2 -0.06 -0.06 0.09 -0.04 2.28 2.22 1hkxM1 PRO 444 HB3 -0.06 0.01 0.06 -0.04 2.02 2.00 1hkxM1 PRO 444 HG2 -0.03 -0.03 0.08 -0.04 2.03 2.00 1hkxM1 PRO 444 HG3 -0.04 0.08 0.03 -0.04 2.03 2.06 1hkxM1 PRO 444 HD2 -0.04 0.03 0.23 -0.04 3.68 3.86 1hkxM1 PRO 444 HD3 -0.03 0.14 0.25 -0.04 3.65 3.97 1hkxM1 ARG 445 H -0.37 0.67 0.44 -0.55 8.46 8.65 1hkxM1 ARG 445 HA -0.17 0.09 0.86 -0.75 4.34 4.36 1hkxM1 ARG 445 HB2 -0.99 0.07 0.01 -0.04 1.90 0.94 1hkxM1 ARG 445 HB3 -0.29 -0.07 0.05 -0.04 1.80 1.45 1hkxM1 ARG 445 HG2 -0.18 0.20 -0.48 -0.04 1.67 1.17 1hkxM1 ARG 445 HG3 -0.11 -0.09 -0.07 -0.04 1.67 1.36 1hkxM1 ARG 445 HD2 -0.06 -0.11 0.07 -0.04 3.22 3.07 1hkxM1 ARG 445 HD3 -0.10 0.36 0.24 -0.04 3.22 3.68 1hkxM1 THR 446 H -0.07 0.19 0.21 -0.55 8.28 8.06 1hkxM1 THR 446 HA 0.04 0.37 1.22 -0.75 4.39 5.27 1hkxM1 THR 446 HB 0.02 -0.05 0.06 -0.04 4.32 4.31 1hkxM1 THR 446 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 1hkxM1 ALA 447 H 0.19 0.59 0.41 -0.55 8.40 9.04 1hkxM1 ALA 447 HA 0.11 0.15 1.00 -0.75 4.34 4.85 1hkxM1 ALA 447 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 1hkxM1 GLN 448 H 0.05 0.18 0.30 -0.55 8.47 8.45 1hkxM1 GLN 448 HA 0.04 0.47 1.24 -0.75 4.36 5.36 1hkxM1 GLN 448 HB2 0.04 0.00 -0.13 -0.04 2.15 2.02 1hkxM1 GLN 448 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1hkxM1 GLN 448 HG2 0.02 0.03 -0.07 -0.04 2.40 2.33 1hkxM1 GLN 448 HG3 0.03 -0.00 -0.04 -0.04 2.39 2.34 1hkxM1 GLN 448 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 1hkxM1 GLN 448 HE22 0.01 -0.01 -0.14 -0.04 7.69 7.51 1hkxM1 SER 449 H 0.02 0.43 0.39 -0.55 8.46 8.76 1hkxM1 SER 449 HA 0.00 0.06 0.80 -0.75 4.49 4.59 1hkxM1 SER 449 HB2 0.01 0.32 0.13 -0.04 3.95 4.37 1hkxM1 SER 449 HB3 0.01 -0.15 -0.16 -0.04 3.93 3.58 1hkxM1 GLU 450 H -0.03 0.32 0.32 -0.55 8.60 8.67 1hkxM1 GLU 450 HA -0.11 0.19 0.99 -0.75 4.29 4.61 1hkxM1 GLU 450 HB2 -0.06 -0.07 0.16 -0.04 2.09 2.08 1hkxM1 GLU 450 HB3 -0.09 0.06 0.04 -0.04 1.99 1.95 1hkxM1 GLU 450 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 1hkxM1 GLU 450 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.23 1hkxM1 GLU 451 H -0.39 0.59 0.43 -0.55 8.60 8.68 1hkxM1 GLU 451 HA -0.09 0.40 1.25 -0.75 4.29 5.10 1hkxM1 GLU 451 HB2 -0.89 -0.05 0.00 -0.04 2.09 1.11 1hkxM1 GLU 451 HB3 -0.16 0.01 -0.02 -0.04 1.99 1.78 1hkxM1 GLU 451 HG2 -0.07 0.07 -0.33 -0.04 2.34 1.97 1hkxM1 GLU 451 HG3 -0.18 0.00 -0.28 -0.04 2.34 1.84 1hkxM1 THR 452 H 0.03 0.56 0.42 -0.55 8.28 8.74 1hkxM1 THR 452 HA 0.02 0.29 1.10 -0.75 4.39 5.04 1hkxM1 THR 452 HB 0.10 -0.05 0.21 -0.04 4.32 4.54 1hkxM1 THR 452 HG23 0.13 -0.01 -0.17 -0.04 1.22 1.13 1hkxM1 ARG 453 H 0.13 0.64 0.34 -0.55 8.46 9.02 1hkxM1 ARG 453 HA -0.06 0.21 1.08 -0.75 4.34 4.82 1hkxM1 ARG 453 HB2 0.23 -0.07 0.18 -0.04 1.90 2.20 1hkxM1 ARG 453 HB3 -0.54 0.01 -0.01 -0.04 1.80 1.22 1hkxM1 ARG 453 HG2 0.11 -0.06 -0.47 -0.04 1.67 1.21 1hkxM1 ARG 453 HG3 0.32 -0.00 -0.11 -0.04 1.67 1.84 1hkxM1 ARG 453 HD2 -0.28 -0.01 -0.07 -0.04 3.22 2.81 1hkxM1 ARG 453 HD3 -0.24 0.04 -0.01 -0.04 3.22 2.97 1hkxM1 VAL 454 H -0.06 0.74 0.38 -0.55 8.24 8.76 1hkxM1 VAL 454 HA 0.12 0.16 1.11 -0.75 4.13 4.76 1hkxM1 VAL 454 HB 0.10 -0.13 0.29 -0.04 2.12 2.34 1hkxM1 VAL 454 HG13 0.13 0.02 0.01 -0.04 0.97 1.09 1hkxM1 VAL 454 HG23 0.18 0.03 -0.05 -0.04 0.95 1.06 1hkxM1 TRP 455 H 0.35 0.56 0.38 -0.55 7.97 8.72 1hkxM1 TRP 455 HA 0.18 0.29 1.05 -0.75 4.62 5.38 1hkxM1 TRP 455 HB2 -0.26 -0.07 0.00 -0.04 3.23 2.87 1hkxM1 TRP 455 HB3 0.13 -0.03 -0.04 -0.04 3.23 3.25 1hkxM1 TRP 455 HD1 -0.10 0.02 -0.12 -0.04 7.22 6.98 1hkxM1 TRP 455 HE1 -0.05 0.00 -0.08 -0.04 10.20 10.03 1hkxM1 TRP 455 HE3 0.16 -0.03 -0.37 -0.04 7.59 7.30 1hkxM1 TRP 455 HZ2 -0.07 -0.03 -0.16 -0.04 7.44 7.15 1hkxM1 TRP 455 HZ3 0.03 0.12 -0.18 -0.04 7.13 7.05 1hkxM1 TRP 455 HH2 -0.05 0.09 -0.26 -0.04 7.19 6.93 1hkxM1 HIS 456 H 0.68 0.52 0.37 -0.55 8.41 9.43 1hkxM1 HIS 456 HA 0.47 0.22 0.96 -0.75 4.63 5.53 1hkxM1 HIS 456 HB2 0.20 0.00 -0.06 -0.04 3.26 3.36 1hkxM1 HIS 456 HB3 0.18 -0.01 0.07 -0.04 3.20 3.40 1hkxM1 HIS 456 HD2 0.10 -0.06 -0.03 -0.04 6.97 6.93 1hkxM1 HIS 456 HE1 0.01 -0.06 -0.13 -0.04 7.75 7.52 1hkxM1 ARG 457 H -0.48 0.82 0.31 -0.55 8.46 8.56 1hkxM1 ARG 457 HA -0.41 0.10 0.70 -0.75 4.34 3.97 1hkxM1 ARG 457 HB2 -2.28 -0.06 -0.04 -0.04 1.90 -0.52 1hkxM1 ARG 457 HB3 -0.78 -0.06 0.16 -0.04 1.80 1.08 1hkxM1 ARG 457 HG2 -0.49 0.14 -0.66 -0.04 1.67 0.62 1hkxM1 ARG 457 HG3 -0.99 -0.04 -0.55 -0.04 1.67 0.05 1hkxM1 ARG 457 HD2 -0.45 -0.08 -0.06 -0.04 3.22 2.59 1hkxM1 ARG 457 HD3 -0.41 0.01 -0.05 -0.04 3.22 2.72 1hkxM1 ARG 458 H -0.10 0.57 0.23 -0.55 8.46 8.61 1hkxM1 ARG 458 HA -0.03 0.05 0.77 -0.75 4.34 4.37 1hkxM1 ARG 458 HB2 0.14 0.00 -0.01 -0.04 1.90 1.98 1hkxM1 ARG 458 HB3 0.05 0.10 0.12 -0.04 1.80 2.03 1hkxM1 ARG 458 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.45 1hkxM1 ARG 458 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.59 1hkxM1 ARG 458 HD2 0.06 0.04 -0.02 -0.04 3.22 3.25 1hkxM1 ARG 458 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1hkxM1 ASP 459 H -0.07 0.11 0.10 -0.55 8.40 8.00 1hkxM1 ASP 459 HA -0.07 0.01 0.32 -0.75 4.63 4.14 1hkxM1 ASP 459 HB2 -0.05 0.24 0.31 -0.04 2.71 3.17 1hkxM1 ASP 459 HB3 -0.05 -0.08 0.26 -0.04 2.70 2.79 1hkxM1 GLY 460 H -0.08 0.07 0.23 -0.55 8.43 8.10 1hkxM1 GLY 460 HA2 -0.19 0.18 0.72 -0.51 4.01 4.21 1hkxM1 GLY 460 HA3 -0.10 -0.04 0.29 -0.51 4.01 3.65 1hkxM1 LYS 461 H -0.09 0.17 0.13 -0.55 8.42 8.07 1hkxM1 LYS 461 HA -0.05 0.10 0.88 -0.75 4.32 4.50 1hkxM1 LYS 461 HB2 0.05 0.08 0.08 -0.04 1.87 2.04 1hkxM1 LYS 461 HB3 -0.00 -0.10 0.06 -0.04 1.79 1.70 1hkxM1 LYS 461 HG2 0.03 0.08 -0.08 -0.04 1.46 1.45 1hkxM1 LYS 461 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 1hkxM1 LYS 461 HD2 -0.02 -0.11 0.10 -0.04 1.69 1.62 1hkxM1 LYS 461 HD3 -0.04 0.13 0.29 -0.04 1.68 2.01 1hkxM1 LYS 461 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1hkxM1 LYS 461 HE3 -0.01 -0.12 -0.02 -0.04 2.99 2.80 1hkxM1 TRP 462 H 0.24 0.07 0.14 -0.55 7.97 7.87 1hkxM1 TRP 462 HA 0.09 0.10 0.52 -0.75 4.62 4.57 1hkxM1 TRP 462 HB2 -0.10 -0.03 0.05 -0.04 3.23 3.11 1hkxM1 TRP 462 HB3 0.21 -0.01 -0.08 -0.04 3.23 3.31 1hkxM1 TRP 462 HD1 -0.15 -0.01 -0.01 -0.04 7.22 7.00 1hkxM1 TRP 462 HE1 -0.12 -0.02 -0.08 -0.04 10.20 9.94 1hkxM1 TRP 462 HE3 0.20 -0.05 -0.41 -0.04 7.59 7.29 1hkxM1 TRP 462 HZ2 -0.06 0.00 -0.13 -0.04 7.44 7.21 1hkxM1 TRP 462 HZ3 0.08 0.06 -0.39 -0.04 7.13 6.83 1hkxM1 TRP 462 HH2 -0.01 0.07 -0.52 -0.04 7.19 6.69 1hkxM1 GLN 463 H 0.63 0.30 0.26 -0.55 8.47 9.11 1hkxM1 GLN 463 HA 0.32 0.29 0.68 -0.75 4.36 4.89 1hkxM1 GLN 463 HB2 0.21 -0.02 -0.03 -0.04 2.15 2.27 1hkxM1 GLN 463 HB3 0.10 -0.07 -0.29 -0.04 2.02 1.72 1hkxM1 GLN 463 HG2 0.13 0.26 -0.13 -0.04 2.40 2.62 1hkxM1 GLN 463 HG3 0.14 -0.02 -0.42 -0.04 2.39 2.04 1hkxM1 GLN 463 HE21 0.02 -0.11 -0.06 -0.04 6.97 6.79 1hkxM1 GLN 463 HE22 0.04 0.54 -0.04 -0.04 7.69 8.18 1hkxM1 ILE 464 H -0.11 0.99 0.46 -0.55 8.25 9.04 1hkxM1 ILE 464 HA -0.49 0.09 0.67 -0.75 4.18 3.70 1hkxM1 ILE 464 HB -0.30 0.01 0.23 -0.04 1.89 1.78 1hkxM1 ILE 464 HG12 -1.01 0.11 0.03 -0.04 1.49 0.58 1hkxM1 ILE 464 HG13 -0.66 -0.00 -0.04 -0.04 1.21 0.48 1hkxM1 ILE 464 HG23 -0.17 -0.01 -0.22 -0.04 0.93 0.49 1hkxM1 ILE 464 HD13 -1.88 -0.02 -0.13 -0.04 0.88 -1.19 1hkxM1 VAL 465 H -0.04 0.83 0.55 -0.55 8.24 9.02 1hkxM1 VAL 465 HA 0.02 0.04 0.72 -0.75 4.13 4.15 1hkxM1 VAL 465 HB 0.11 0.12 0.10 -0.04 2.12 2.41 1hkxM1 VAL 465 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1hkxM1 VAL 465 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1hkxM1 HIS 466 H 0.01 0.27 0.30 -0.55 8.41 8.44 1hkxM1 HIS 466 HA -0.07 0.26 0.73 -0.75 4.63 4.79 1hkxM1 HIS 466 HB2 -0.06 0.11 -0.00 -0.04 3.26 3.27 1hkxM1 HIS 466 HB3 -0.01 -0.11 -0.02 -0.04 3.20 3.01 1hkxM1 HIS 466 HD2 0.06 -0.09 -0.28 -0.04 6.97 6.61 1hkxM1 HIS 466 HE1 -0.45 -0.04 -0.14 -0.04 7.75 7.07 1hkxM1 PHE 467 H -0.86 0.57 0.43 -0.55 8.34 7.92 1hkxM1 PHE 467 HA -0.19 0.22 0.86 -0.75 4.62 4.75 1hkxM1 PHE 467 HB2 -0.13 0.14 0.28 -0.04 3.15 3.39 1hkxM1 PHE 467 HB3 -0.23 -0.08 -0.16 -0.04 3.06 2.55 1hkxM1 PHE 467 HD2 -0.11 -0.00 -0.25 -0.04 7.28 6.87 1hkxM1 PHE 467 HE2 -0.15 0.00 -0.15 -0.04 7.38 7.04 1hkxM1 PHE 467 HZ 0.05 0.00 -0.15 -0.04 7.32 7.19 1hkxM1 HIS 468 H 0.27 0.52 0.40 -0.55 8.41 9.05 1hkxM1 HIS 468 HA 0.04 0.26 1.07 -0.75 4.63 5.24 1hkxM1 HIS 468 HB2 0.20 -0.02 -0.20 -0.04 3.26 3.20 1hkxM1 HIS 468 HB3 0.12 -0.07 0.12 -0.04 3.20 3.34 1hkxM1 HIS 468 HD2 0.31 -0.03 -0.07 -0.04 6.97 7.14 1hkxM1 HIS 468 HE1 -0.08 -0.01 -0.12 -0.04 7.75 7.49 1hkxM1 ARG 469 H 0.29 0.73 0.42 -0.55 8.46 9.35 1hkxM1 ARG 469 HA 0.12 0.40 1.25 -0.75 4.34 5.36 1hkxM1 ARG 469 HB2 0.18 -0.03 -0.03 -0.04 1.90 1.98 1hkxM1 ARG 469 HB3 0.22 -0.08 0.16 -0.04 1.80 2.05 1hkxM1 ARG 469 HG2 0.07 -0.07 -0.39 -0.04 1.67 1.23 1hkxM1 ARG 469 HG3 0.03 0.05 -0.03 -0.04 1.67 1.69 1hkxM1 ARG 469 HD2 0.02 0.02 -0.30 -0.04 3.22 2.91 1hkxM1 ARG 469 HD3 0.02 -0.06 -0.20 -0.04 3.22 2.94 1hkxM1 SER 470 H 0.03 0.62 0.39 -0.55 8.46 8.96 1hkxM1 SER 470 HA 0.06 0.14 0.84 -0.75 4.49 4.78 1hkxM1 SER 470 HB2 -0.02 -0.09 0.14 -0.04 3.95 3.94 1hkxM1 SER 470 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1hkxM1 GLY 471 H 0.02 0.15 0.20 -0.55 8.43 8.25 1hkxM1 GLY 471 HA2 0.01 -0.02 0.41 -0.51 4.01 3.91 1hkxM1 GLY 471 HA3 0.01 0.18 1.16 -0.51 4.01 4.86 1hkxM1 ALA 472 H 0.01 0.53 0.31 -0.55 8.40 8.71 1hkxM1 ALA 472 HA 0.00 0.22 1.13 -0.75 4.34 4.94 1hkxM1 ALA 472 HB3 0.02 -0.05 0.10 -0.04 1.41 1.44 1hkxM1 PRO 473 HA -0.08 -0.02 0.24 -0.51 4.44 4.07 1hkxM1 PRO 473 HB2 -0.01 0.02 -0.17 -0.04 2.28 2.08 1hkxM1 PRO 473 HB3 -0.02 0.06 -0.08 -0.04 2.02 1.94 1hkxM1 PRO 473 HG2 0.02 0.16 -0.18 -0.04 2.03 2.00 1hkxM1 PRO 473 HG3 0.02 0.02 -0.13 -0.04 2.03 1.89 1hkxM1 PRO 473 HD2 0.01 0.10 -0.28 -0.04 3.68 3.46 1hkxM1 PRO 473 HD3 0.02 -0.03 0.07 -0.04 3.65 3.66 1hkxM1 SER 474 H -0.10 0.08 -0.03 -0.55 8.46 7.86 1hkxM1 SER 474 HA -0.10 0.07 0.69 -0.75 4.49 4.39 1hkxM1 SER 474 HB2 -0.14 -0.06 -0.14 -0.04 3.95 3.57 1hkxM1 SER 474 HB3 -0.15 0.04 0.00 -0.04 3.93 3.78