============================================================================= 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 27 1.000 9.989 99.284 20.657 -99.200 -91.000 TYR 30 0.840 3.815 98.695 21.330 -99.200 -91.000 PHE 41 1.000 -1.240 94.213 36.304 -99.200 -91.000 PHE 55 1.000 8.532 92.698 30.115 -99.200 -91.000 HIS 56 0.900 5.530 96.356 26.762 -99.200 -91.000 PHE 58 1.000 13.760 89.038 24.627 -99.200 -91.000 TYR 59 0.840 8.277 89.446 25.118 -99.200 -91.000 PHE 60 1.000 6.943 95.388 19.431 -99.200 -91.000 TRP 64 1.040 13.587 91.448 14.218 -99.200 -91.000 TRP6 64 1.020 11.883 93.092 14.210 -99.200 -91.000 HIS 72 0.900 -7.331 87.449 9.464 -99.200 -91.000 HIS 79 0.900 -18.953 94.711 24.502 -99.200 -91.000 HIS 81 0.900 -17.177 100.473 28.970 -99.200 -91.000 TYR 92 0.840 -8.930 94.148 21.602 -99.200 -91.000 TYR 98 0.840 -0.122 80.294 16.125 -99.200 -91.000 TRP 116 1.040 -6.962 103.144 22.913 -99.200 -91.000 TRP6 116 1.020 -5.031 103.293 21.563 -99.200 -91.000 HIS 117 0.900 -4.800 111.327 28.499 -99.200 -91.000 TRP 123 1.040 -7.790 108.785 20.181 -99.200 -91.000 TRP6 123 1.020 -8.849 109.059 22.273 -99.200 -91.000 HIS 127 0.900 -3.036 99.031 32.659 -99.200 -91.000 PHE 128 1.000 -0.054 96.075 26.954 -99.200 -91.000 HIS 129 0.900 -5.068 92.734 33.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkxG1 ASP 340 HA 0.01 -0.05 0.21 -0.75 4.63 4.04 1hkxG1 ASP 340 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 1hkxG1 ASP 340 HB3 0.00 0.10 0.11 -0.04 2.70 2.87 1hkxG1 GLU 341 H -0.00 0.16 0.13 -0.55 8.60 8.35 1hkxG1 GLU 341 HA -0.01 0.02 0.39 -0.75 4.29 3.93 1hkxG1 GLU 341 HB2 -0.00 0.01 -0.09 -0.04 2.09 1.97 1hkxG1 GLU 341 HB3 -0.00 0.33 0.09 -0.04 1.99 2.36 1hkxG1 GLU 341 HG2 -0.00 0.05 0.03 -0.04 2.34 2.37 1hkxG1 GLU 341 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.36 1hkxG1 ASP 342 H 0.00 0.06 -1.22 -0.55 8.40 6.69 1hkxG1 ASP 342 HA 0.00 0.18 0.69 -0.75 4.63 4.75 1hkxG1 ASP 342 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1hkxG1 ASP 342 HB3 0.01 0.21 0.03 -0.04 2.70 2.90 1hkxG1 THR 343 H 0.00 0.06 -0.06 -0.55 8.28 7.73 1hkxG1 THR 343 HA 0.01 0.14 0.41 -0.75 4.39 4.19 1hkxG1 THR 343 HB 0.00 0.08 0.06 -0.04 4.32 4.42 1hkxG1 THR 343 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1hkxG1 LYS 344 H -0.01 0.01 -0.58 -0.55 8.42 7.29 1hkxG1 LYS 344 HA -0.03 0.11 0.38 -0.75 4.32 4.03 1hkxG1 LYS 344 HB2 -0.02 -0.07 0.04 -0.04 1.87 1.78 1hkxG1 LYS 344 HB3 -0.02 0.27 0.04 -0.04 1.79 2.04 1hkxG1 LYS 344 HG2 -0.02 0.04 -0.00 -0.04 1.46 1.44 1hkxG1 LYS 344 HG3 -0.03 0.01 -0.14 -0.04 1.46 1.26 1hkxG1 LYS 344 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.64 1hkxG1 LYS 344 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1hkxG1 LYS 344 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1hkxG1 LYS 344 HE3 -0.02 0.02 0.00 -0.04 2.99 2.94 1hkxG1 VAL 345 H -0.01 0.18 -0.25 -0.55 8.24 7.62 1hkxG1 VAL 345 HA -0.03 0.10 0.50 -0.75 4.13 3.94 1hkxG1 VAL 345 HB -0.01 0.01 0.05 -0.04 2.12 2.13 1hkxG1 VAL 345 HG13 -0.01 0.04 0.06 -0.04 0.97 1.01 1hkxG1 VAL 345 HG23 0.00 -0.02 0.09 -0.04 0.95 0.98 1hkxG1 ARG 346 H -0.01 0.55 -0.19 -0.55 8.46 8.26 1hkxG1 ARG 346 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1hkxG1 ARG 346 HB2 0.01 -0.01 0.17 -0.04 1.90 2.02 1hkxG1 ARG 346 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 1hkxG1 ARG 346 HG2 0.08 0.01 0.01 -0.04 1.67 1.72 1hkxG1 ARG 346 HG3 0.03 0.15 0.02 -0.04 1.67 1.82 1hkxG1 ARG 346 HD2 0.04 -0.10 -0.14 -0.04 3.22 2.97 1hkxG1 ARG 346 HD3 0.08 0.03 -0.04 -0.04 3.22 3.24 1hkxG1 LYS 347 H -0.05 0.50 -0.26 -0.55 8.42 8.06 1hkxG1 LYS 347 HA -0.13 0.02 0.42 -0.75 4.32 3.88 1hkxG1 LYS 347 HB2 -0.06 0.14 0.14 -0.04 1.87 2.05 1hkxG1 LYS 347 HB3 -0.08 -0.04 -0.02 -0.04 1.79 1.61 1hkxG1 LYS 347 HG2 -0.06 -0.08 -0.03 -0.04 1.46 1.24 1hkxG1 LYS 347 HG3 -0.04 0.23 0.08 -0.04 1.46 1.69 1hkxG1 LYS 347 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.57 1hkxG1 LYS 347 HD3 -0.08 -0.04 0.02 -0.04 1.68 1.54 1hkxG1 LYS 347 HE2 -0.05 -0.01 -0.10 -0.04 2.99 2.79 1hkxG1 LYS 347 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1hkxG1 GLN 348 H -0.07 0.37 -0.27 -0.55 8.47 7.96 1hkxG1 GLN 348 HA -0.09 0.03 0.41 -0.75 4.36 3.95 1hkxG1 GLN 348 HB2 -0.06 0.05 0.11 -0.04 2.15 2.22 1hkxG1 GLN 348 HB3 -0.05 0.10 0.11 -0.04 2.02 2.14 1hkxG1 GLN 348 HG2 -0.04 0.00 -0.01 -0.04 2.40 2.30 1hkxG1 GLN 348 HG3 -0.06 -0.01 -0.13 -0.04 2.39 2.15 1hkxG1 GLN 348 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1hkxG1 GLN 348 HE22 -0.06 0.00 -0.01 -0.04 7.69 7.58 1hkxG1 GLU 349 H -0.10 0.37 -0.49 -0.55 8.60 7.84 1hkxG1 GLU 349 HA -0.11 0.01 0.41 -0.75 4.29 3.85 1hkxG1 GLU 349 HB2 -0.02 0.00 0.13 -0.04 2.09 2.16 1hkxG1 GLU 349 HB3 -0.09 0.35 0.26 -0.04 1.99 2.47 1hkxG1 GLU 349 HG2 0.21 -0.01 -0.02 -0.04 2.34 2.49 1hkxG1 GLU 349 HG3 -0.29 -0.04 -0.35 -0.04 2.34 1.62 1hkxG1 ILE 350 H -0.32 0.44 -0.17 -0.55 8.25 7.65 1hkxG1 ILE 350 HA -0.94 0.01 0.36 -0.75 4.18 2.86 1hkxG1 ILE 350 HB -0.33 0.10 0.13 -0.04 1.89 1.75 1hkxG1 ILE 350 HG12 -0.51 -0.04 -0.08 -0.04 1.49 0.81 1hkxG1 ILE 350 HG13 -1.12 -0.03 -0.08 -0.04 1.21 -0.06 1hkxG1 ILE 350 HG23 -0.25 -0.01 -0.26 -0.04 0.93 0.37 1hkxG1 ILE 350 HD13 -1.26 0.05 -0.12 -0.04 0.88 -0.49 1hkxG1 ILE 351 H -0.21 0.57 -0.17 -0.55 8.25 7.89 1hkxG1 ILE 351 HA -0.15 0.00 0.36 -0.75 4.18 3.64 1hkxG1 ILE 351 HB -0.12 0.09 0.13 -0.04 1.89 1.95 1hkxG1 ILE 351 HG12 -0.10 -0.05 -0.04 -0.04 1.49 1.27 1hkxG1 ILE 351 HG13 -0.11 0.16 -0.00 -0.04 1.21 1.21 1hkxG1 ILE 351 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.66 1hkxG1 ILE 351 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 1hkxG1 LYS 352 H -0.18 0.54 -0.33 -0.55 8.42 7.89 1hkxG1 LYS 352 HA -0.10 0.02 0.45 -0.75 4.32 3.94 1hkxG1 LYS 352 HB2 -0.09 0.03 0.11 -0.04 1.87 1.87 1hkxG1 LYS 352 HB3 -0.13 0.16 0.18 -0.04 1.79 1.96 1hkxG1 LYS 352 HG2 -0.07 -0.00 -0.18 -0.04 1.46 1.17 1hkxG1 LYS 352 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.33 1hkxG1 LYS 352 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1hkxG1 LYS 352 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 1hkxG1 LYS 352 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1hkxG1 LYS 352 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 1hkxG1 VAL 353 H -0.34 0.49 -0.06 -0.55 8.24 7.78 1hkxG1 VAL 353 HA -0.13 0.04 0.45 -0.75 4.13 3.73 1hkxG1 VAL 353 HB -0.68 0.02 -0.01 -0.04 2.12 1.41 1hkxG1 VAL 353 HG13 -0.23 0.02 0.04 -0.04 0.97 0.76 1hkxG1 VAL 353 HG23 -1.39 0.02 0.03 -0.04 0.95 -0.43 1hkxG1 THR 354 H -0.21 0.50 -0.30 -0.55 8.28 7.72 1hkxG1 THR 354 HA 0.44 0.03 0.38 -0.75 4.39 4.50 1hkxG1 THR 354 HB -0.08 0.11 0.07 -0.04 4.32 4.38 1hkxG1 THR 354 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 1hkxG1 GLU 355 H -0.08 0.53 -0.18 -0.55 8.60 8.33 1hkxG1 GLU 355 HA -0.06 0.00 0.39 -0.75 4.29 3.87 1hkxG1 GLU 355 HB2 -0.07 0.15 0.23 -0.04 2.09 2.36 1hkxG1 GLU 355 HB3 -0.04 -0.04 -0.04 -0.04 1.99 1.83 1hkxG1 GLU 355 HG2 -0.07 -0.03 0.02 -0.04 2.34 2.22 1hkxG1 GLU 355 HG3 -0.11 -0.02 0.03 -0.04 2.34 2.19 1hkxG1 GLN 356 H -0.01 0.56 -0.21 -0.55 8.47 8.26 1hkxG1 GLN 356 HA 0.04 -0.00 0.40 -0.75 4.36 4.04 1hkxG1 GLN 356 HB2 0.03 0.09 0.20 -0.04 2.15 2.42 1hkxG1 GLN 356 HB3 0.06 -0.04 -0.02 -0.04 2.02 1.97 1hkxG1 GLN 356 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 1hkxG1 GLN 356 HG3 -0.01 0.11 0.04 -0.04 2.39 2.49 1hkxG1 GLN 356 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 1hkxG1 GLN 356 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1hkxG1 LEU 357 H 0.15 0.65 -0.19 -0.55 8.37 8.43 1hkxG1 LEU 357 HA 0.20 -0.00 0.35 -0.75 4.35 4.15 1hkxG1 LEU 357 HB2 0.38 0.07 0.09 -0.04 1.64 2.14 1hkxG1 LEU 357 HB3 0.23 0.12 0.15 -0.04 1.64 2.10 1hkxG1 LEU 357 HG 0.19 -0.04 -0.27 -0.04 1.64 1.48 1hkxG1 LEU 357 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 1hkxG1 LEU 357 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.71 1hkxG1 ILE 358 H 0.08 0.63 -0.16 -0.55 8.25 8.25 1hkxG1 ILE 358 HA 0.04 0.02 0.34 -0.75 4.18 3.82 1hkxG1 ILE 358 HB -0.01 0.10 0.09 -0.04 1.89 2.03 1hkxG1 ILE 358 HG12 0.06 -0.03 -0.06 -0.04 1.49 1.42 1hkxG1 ILE 358 HG13 0.05 0.18 0.03 -0.04 1.21 1.42 1hkxG1 ILE 358 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1hkxG1 ILE 358 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.60 1hkxG1 GLU 359 H 0.05 0.54 -0.29 -0.55 8.60 8.35 1hkxG1 GLU 359 HA 0.03 0.02 0.40 -0.75 4.29 3.99 1hkxG1 GLU 359 HB2 0.05 0.12 0.16 -0.04 2.09 2.38 1hkxG1 GLU 359 HB3 0.05 -0.07 -0.02 -0.04 1.99 1.91 1hkxG1 GLU 359 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1hkxG1 GLU 359 HG3 0.01 0.24 0.05 -0.04 2.34 2.61 1hkxG1 ALA 360 H 0.11 0.61 -0.14 -0.55 8.40 8.44 1hkxG1 ALA 360 HA 0.15 -0.05 0.38 -0.75 4.34 4.07 1hkxG1 ALA 360 HB3 0.22 0.05 0.03 -0.04 1.41 1.67 1hkxG1 ILE 361 H 0.12 0.61 -0.19 -0.55 8.25 8.25 1hkxG1 ILE 361 HA -0.12 -0.05 0.28 -0.75 4.18 3.53 1hkxG1 ILE 361 HB -0.04 0.10 0.10 -0.04 1.89 2.02 1hkxG1 ILE 361 HG12 -0.17 -0.07 -0.08 -0.04 1.49 1.13 1hkxG1 ILE 361 HG13 0.17 0.14 -0.02 -0.04 1.21 1.46 1hkxG1 ILE 361 HG23 -0.28 0.00 -0.22 -0.04 0.93 0.39 1hkxG1 ILE 361 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.65 1hkxG1 SER 362 H -0.00 0.73 -0.11 -0.55 8.46 8.53 1hkxG1 SER 362 HA -0.06 0.02 0.35 -0.75 4.49 4.04 1hkxG1 SER 362 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 1hkxG1 SER 362 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 1hkxG1 ASN 363 H 0.07 0.41 -0.43 -0.55 8.53 8.03 1hkxG1 ASN 363 HA 0.09 0.16 0.80 -0.75 4.76 5.06 1hkxG1 ASN 363 HB2 0.12 -0.02 0.07 -0.04 2.88 3.01 1hkxG1 ASN 363 HB3 0.10 -0.09 0.14 -0.04 2.79 2.91 1hkxG1 ASN 363 HD21 0.05 -0.06 -0.04 -0.04 7.03 6.94 1hkxG1 ASN 363 HD22 0.07 -0.08 -0.08 -0.04 7.74 7.62 1hkxG1 GLY 364 H 0.03 0.55 -0.35 -0.55 8.43 8.11 1hkxG1 GLY 364 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 1hkxG1 GLY 364 HA3 0.45 0.02 0.34 -0.51 4.01 4.31 1hkxG1 ASP 365 H 0.31 0.53 -0.29 -0.55 8.40 8.40 1hkxG1 ASP 365 HA 0.35 0.09 0.65 -0.75 4.63 4.96 1hkxG1 ASP 365 HB2 0.18 0.14 0.01 -0.04 2.71 3.00 1hkxG1 ASP 365 HB3 0.21 0.02 0.19 -0.04 2.70 3.09 1hkxG1 PHE 366 H 0.54 0.41 0.06 -0.55 8.34 8.80 1hkxG1 PHE 366 HA -0.29 0.09 0.28 -0.75 4.62 3.95 1hkxG1 PHE 366 HB2 -0.13 0.09 0.07 -0.04 3.15 3.14 1hkxG1 PHE 366 HB3 0.04 -0.00 0.06 -0.04 3.06 3.11 1hkxG1 PHE 366 HD2 -0.98 0.03 -0.10 -0.04 7.28 6.19 1hkxG1 PHE 366 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.19 1hkxG1 PHE 366 HZ 0.04 -0.01 -0.12 -0.04 7.32 7.19 1hkxG1 GLU 367 H 0.18 0.12 -0.18 -0.55 8.60 8.18 1hkxG1 GLU 367 HA -0.05 0.09 0.41 -0.75 4.29 3.98 1hkxG1 GLU 367 HB2 0.09 -0.03 0.07 -0.04 2.09 2.18 1hkxG1 GLU 367 HB3 0.04 0.06 -0.07 -0.04 1.99 1.98 1hkxG1 GLU 367 HG2 0.06 0.04 0.01 -0.04 2.34 2.41 1hkxG1 GLU 367 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 1hkxG1 SER 368 H 0.09 0.13 -0.17 -0.55 8.46 7.96 1hkxG1 SER 368 HA 0.04 0.06 0.37 -0.75 4.49 4.21 1hkxG1 SER 368 HB2 0.14 0.12 0.05 -0.04 3.95 4.22 1hkxG1 SER 368 HB3 0.09 0.03 -0.01 -0.04 3.93 4.00 1hkxG1 TYR 369 H 0.14 0.32 -0.37 -0.55 8.29 7.83 1hkxG1 TYR 369 HA 0.02 0.05 0.31 -0.75 4.56 4.18 1hkxG1 TYR 369 HB2 0.13 0.07 -0.08 -0.04 3.06 3.15 1hkxG1 TYR 369 HB3 -0.42 0.09 0.10 -0.04 2.98 2.71 1hkxG1 TYR 369 HD2 -0.14 -0.00 -0.12 -0.04 7.15 6.85 1hkxG1 TYR 369 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.66 1hkxG1 THR 370 H -0.35 0.63 -0.04 -0.55 8.28 7.97 1hkxG1 THR 370 HA -0.34 -0.01 0.32 -0.75 4.39 3.62 1hkxG1 THR 370 HB -0.21 -0.04 0.04 -0.04 4.32 4.07 1hkxG1 THR 370 HG23 -0.92 0.07 0.04 -0.04 1.22 0.37 1hkxG1 LYS 371 H -0.10 0.37 -0.41 -0.55 8.42 7.72 1hkxG1 LYS 371 HA -0.03 -0.02 0.39 -0.75 4.32 3.90 1hkxG1 LYS 371 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 1hkxG1 LYS 371 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 1hkxG1 LYS 371 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1hkxG1 LYS 371 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 1hkxG1 LYS 371 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1hkxG1 LYS 371 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 1hkxG1 LYS 371 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1hkxG1 LYS 371 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1hkxG1 MET 372 H -0.08 0.41 -0.36 -0.55 8.47 7.89 1hkxG1 MET 372 HA 0.10 0.15 0.70 -0.75 4.52 4.73 1hkxG1 MET 372 HB2 -0.04 0.10 0.11 -0.04 2.15 2.28 1hkxG1 MET 372 HB3 0.22 -0.13 0.14 -0.04 2.03 2.21 1hkxG1 MET 372 HG2 0.13 -0.03 -0.03 -0.04 2.63 2.66 1hkxG1 MET 372 HG3 0.07 0.23 0.01 -0.04 2.56 2.82 1hkxG1 MET 372 HE3 0.14 0.01 -0.26 -0.04 2.10 1.95 1hkxG1 CYS 373 H -0.16 0.41 -0.28 -0.55 8.50 7.93 1hkxG1 CYS 373 HA -0.12 -0.02 1.13 -0.75 4.58 4.81 1hkxG1 CYS 373 HB2 -0.25 -0.03 0.01 -0.04 2.97 2.66 1hkxG1 CYS 373 HB3 -0.15 0.04 -0.03 -0.04 2.97 2.78 1hkxG1 ASP 374 H -0.02 0.61 0.23 -0.55 8.40 8.67 1hkxG1 ASP 374 HA 0.02 0.13 0.52 -0.75 4.63 4.55 1hkxG1 ASP 374 HB2 0.07 0.02 -0.05 -0.04 2.71 2.71 1hkxG1 ASP 374 HB3 0.02 0.07 0.10 -0.04 2.70 2.86 1hkxG1 PRO 375 HA 0.02 0.05 0.44 -0.51 4.44 4.44 1hkxG1 PRO 375 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 1hkxG1 PRO 375 HB3 0.02 -0.00 0.12 -0.04 2.02 2.11 1hkxG1 PRO 375 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1hkxG1 PRO 375 HG3 0.01 0.11 0.12 -0.04 2.03 2.22 1hkxG1 PRO 375 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1hkxG1 PRO 375 HD3 0.01 0.26 0.28 -0.04 3.65 4.16 1hkxG1 GLY 376 H 0.01 0.11 -0.30 -0.55 8.43 7.71 1hkxG1 GLY 376 HA2 0.01 0.11 0.67 -0.51 4.01 4.29 1hkxG1 GLY 376 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 1hkxG1 MET 377 H 0.03 0.37 -0.60 -0.55 8.47 7.72 1hkxG1 MET 377 HA 0.02 0.17 0.43 -0.75 4.52 4.38 1hkxG1 MET 377 HB2 0.01 0.17 0.09 -0.04 2.15 2.37 1hkxG1 MET 377 HB3 0.07 -0.11 -0.09 -0.04 2.03 1.86 1hkxG1 MET 377 HG2 0.06 0.11 -0.41 -0.04 2.63 2.35 1hkxG1 MET 377 HG3 0.03 -0.07 -0.34 -0.04 2.56 2.14 1hkxG1 MET 377 HE3 0.07 -0.02 -0.15 -0.04 2.10 1.96 1hkxG1 THR 378 H 0.03 0.44 0.33 -0.55 8.28 8.53 1hkxG1 THR 378 HA -0.08 0.32 1.03 -0.75 4.39 4.91 1hkxG1 THR 378 HB -0.04 0.10 0.24 -0.04 4.32 4.58 1hkxG1 THR 378 HG23 0.02 -0.06 -0.07 -0.04 1.22 1.07 1hkxG1 ALA 379 H -0.25 0.54 0.35 -0.55 8.40 8.49 1hkxG1 ALA 379 HA -0.58 0.21 0.83 -0.75 4.34 4.04 1hkxG1 ALA 379 HB3 -0.79 0.00 -0.13 -0.04 1.41 0.46 1hkxG1 PHE 380 H -0.39 0.65 0.45 -0.55 8.34 8.49 1hkxG1 PHE 380 HA -0.24 0.21 0.87 -0.75 4.62 4.71 1hkxG1 PHE 380 HB2 -0.63 -0.02 0.23 -0.04 3.15 2.69 1hkxG1 PHE 380 HB3 -0.71 0.01 0.01 -0.04 3.06 2.33 1hkxG1 PHE 380 HD2 -0.26 0.06 -0.08 -0.04 7.28 6.97 1hkxG1 PHE 380 HE2 -0.10 -0.00 -0.18 -0.04 7.38 7.05 1hkxG1 PHE 380 HZ -0.09 -0.01 -0.05 -0.04 7.32 7.13 1hkxG1 GLU 381 H 0.04 0.30 0.17 -0.55 8.60 8.57 1hkxG1 GLU 381 HA 0.11 0.38 0.62 -0.75 4.29 4.65 1hkxG1 GLU 381 HB2 0.15 0.11 0.06 -0.04 2.09 2.37 1hkxG1 GLU 381 HB3 0.19 0.10 -0.18 -0.04 1.99 2.05 1hkxG1 GLU 381 HG2 0.06 -0.01 -0.17 -0.04 2.34 2.18 1hkxG1 GLU 381 HG3 0.12 -0.25 -0.22 -0.04 2.34 1.94 1hkxG1 PRO 382 HA 0.02 -0.01 0.45 -0.51 4.44 4.40 1hkxG1 PRO 382 HB2 0.01 0.11 0.06 -0.04 2.28 2.42 1hkxG1 PRO 382 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 1hkxG1 PRO 382 HG2 0.02 0.19 -0.12 -0.04 2.03 2.08 1hkxG1 PRO 382 HG3 0.03 -0.08 0.12 -0.04 2.03 2.06 1hkxG1 PRO 382 HD2 0.06 0.17 0.06 -0.04 3.68 3.93 1hkxG1 PRO 382 HD3 0.08 0.49 0.11 -0.04 3.65 4.29 1hkxG1 GLU 383 H 0.03 0.18 -0.27 -0.55 8.60 7.98 1hkxG1 GLU 383 HA 0.08 0.09 0.39 -0.75 4.29 4.10 1hkxG1 GLU 383 HB2 0.01 -0.01 -0.05 -0.04 2.09 1.99 1hkxG1 GLU 383 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1hkxG1 GLU 383 HG2 -0.72 0.03 0.00 -0.04 2.34 1.61 1hkxG1 GLU 383 HG3 -0.10 -0.01 -0.00 -0.04 2.34 2.18 1hkxG1 ALA 384 H 0.07 0.52 -0.37 -0.55 8.40 8.07 1hkxG1 ALA 384 HA 0.06 0.16 0.70 -0.75 4.34 4.50 1hkxG1 ALA 384 HB3 -0.21 -0.01 0.11 -0.04 1.41 1.25 1hkxG1 LEU 385 H 0.05 0.46 -0.29 -0.55 8.37 8.05 1hkxG1 LEU 385 HA 0.01 0.06 0.36 -0.75 4.35 4.03 1hkxG1 LEU 385 HB2 0.01 0.07 -0.04 -0.04 1.64 1.63 1hkxG1 LEU 385 HB3 0.01 -0.04 0.17 -0.04 1.64 1.74 1hkxG1 LEU 385 HG 0.07 0.10 -0.19 -0.04 1.64 1.58 1hkxG1 LEU 385 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.88 1hkxG1 LEU 385 HD23 0.03 0.02 0.06 -0.04 0.89 0.95 1hkxG1 GLY 386 H -0.01 0.10 -0.15 -0.55 8.43 7.83 1hkxG1 GLY 386 HA2 -0.08 -0.05 0.29 -0.51 4.01 3.66 1hkxG1 GLY 386 HA3 -0.03 0.10 0.56 -0.51 4.01 4.12 1hkxG1 ASN 387 H -0.01 0.50 -0.35 -0.55 8.53 8.13 1hkxG1 ASN 387 HA 0.04 0.11 0.86 -0.75 4.76 5.02 1hkxG1 ASN 387 HB2 -0.10 0.12 0.05 -0.04 2.88 2.91 1hkxG1 ASN 387 HB3 -0.07 -0.03 -0.02 -0.04 2.79 2.63 1hkxG1 ASN 387 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.89 1hkxG1 ASN 387 HD22 -0.03 0.20 0.01 -0.04 7.74 7.88 1hkxG1 LEU 388 H 0.01 0.12 0.17 -0.55 8.37 8.12 1hkxG1 LEU 388 HA -0.41 0.23 0.75 -0.75 4.35 4.16 1hkxG1 LEU 388 HB2 -0.16 -0.03 0.12 -0.04 1.64 1.52 1hkxG1 LEU 388 HB3 -0.21 -0.04 0.15 -0.04 1.64 1.51 1hkxG1 LEU 388 HG -1.47 -0.01 -0.05 -0.04 1.64 0.06 1hkxG1 LEU 388 HD13 -0.31 -0.02 -0.03 -0.04 0.93 0.53 1hkxG1 LEU 388 HD23 -0.37 0.02 -0.06 -0.04 0.89 0.43 1hkxG1 VAL 389 H -0.30 0.63 0.39 -0.55 8.24 8.41 1hkxG1 VAL 389 HA -0.23 0.11 0.86 -0.75 4.13 4.12 1hkxG1 VAL 389 HB -0.38 0.01 0.08 -0.04 2.12 1.79 1hkxG1 VAL 389 HG13 -0.33 -0.00 -0.12 -0.04 0.97 0.47 1hkxG1 VAL 389 HG23 -0.85 0.02 -0.10 -0.04 0.95 -0.02 1hkxG1 GLU 390 H -0.10 0.12 0.22 -0.55 8.60 8.29 1hkxG1 GLU 390 HA -0.04 0.38 1.13 -0.75 4.29 5.01 1hkxG1 GLU 390 HB2 -0.04 -0.08 0.09 -0.04 2.09 2.03 1hkxG1 GLU 390 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 1hkxG1 GLU 390 HG2 -0.08 0.10 -0.05 -0.04 2.34 2.27 1hkxG1 GLU 390 HG3 -0.09 -0.02 -0.14 -0.04 2.34 2.05 1hkxG1 GLY 391 H 0.04 0.50 0.17 -0.55 8.43 8.59 1hkxG1 GLY 391 HA2 0.08 0.29 0.48 -0.51 4.01 4.36 1hkxG1 GLY 391 HA3 0.09 -0.05 0.54 -0.51 4.01 4.08 1hkxG1 LEU 392 H 0.17 0.16 0.20 -0.55 8.37 8.35 1hkxG1 LEU 392 HA 0.58 0.22 0.66 -0.75 4.35 5.06 1hkxG1 LEU 392 HB2 0.22 0.00 0.04 -0.04 1.64 1.87 1hkxG1 LEU 392 HB3 0.38 -0.02 0.04 -0.04 1.64 2.00 1hkxG1 LEU 392 HG 0.12 0.05 -0.16 -0.04 1.64 1.61 1hkxG1 LEU 392 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 1hkxG1 LEU 392 HD23 -0.16 0.03 -0.04 -0.04 0.89 0.67 1hkxG1 ASP 393 H 0.18 0.11 -0.00 -0.55 8.40 8.14 1hkxG1 ASP 393 HA 0.15 0.05 0.36 -0.75 4.63 4.43 1hkxG1 ASP 393 HB2 0.10 -0.01 0.14 -0.04 2.71 2.90 1hkxG1 ASP 393 HB3 0.11 0.07 0.08 -0.04 2.70 2.92 1hkxG1 PHE 394 H 0.21 0.22 -0.35 -0.55 8.34 7.87 1hkxG1 PHE 394 HA -0.02 0.08 0.36 -0.75 4.62 4.28 1hkxG1 PHE 394 HB2 -0.09 0.01 0.02 -0.04 3.15 3.05 1hkxG1 PHE 394 HB3 -0.32 0.08 -0.10 -0.04 3.06 2.68 1hkxG1 PHE 394 HD2 -0.25 -0.01 -0.19 -0.04 7.28 6.80 1hkxG1 PHE 394 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 1hkxG1 PHE 394 HZ 0.08 0.26 -0.22 -0.04 7.32 7.40 1hkxG1 HIS 395 H 0.24 0.26 -0.38 -0.55 8.41 7.98 1hkxG1 HIS 395 HA 0.41 0.12 0.53 -0.75 4.63 4.93 1hkxG1 HIS 395 HB2 0.49 0.08 0.02 -0.04 3.26 3.81 1hkxG1 HIS 395 HB3 0.50 0.01 -0.01 -0.04 3.20 3.66 1hkxG1 HIS 395 HD2 0.47 0.04 -0.13 -0.04 6.97 7.30 1hkxG1 HIS 395 HE1 0.17 0.08 -0.24 -0.04 7.75 7.72 1hkxG1 ARG 396 H 0.08 0.40 -0.20 -0.55 8.46 8.19 1hkxG1 ARG 396 HA -0.92 -0.03 0.31 -0.75 4.34 2.94 1hkxG1 ARG 396 HB2 -0.67 -0.03 0.08 -0.04 1.90 1.23 1hkxG1 ARG 396 HB3 -0.16 0.27 0.12 -0.04 1.80 1.99 1hkxG1 ARG 396 HG2 -0.24 0.03 -0.33 -0.04 1.67 1.08 1hkxG1 ARG 396 HG3 -0.55 -0.08 0.05 -0.04 1.67 1.05 1hkxG1 ARG 396 HD2 -0.09 0.06 -0.01 -0.04 3.22 3.14 1hkxG1 ARG 396 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.03 1hkxG1 PHE 397 H -0.06 0.26 -0.61 -0.55 8.34 7.39 1hkxG1 PHE 397 HA -0.32 0.03 0.35 -0.75 4.62 3.93 1hkxG1 PHE 397 HB2 -0.40 -0.01 0.03 -0.04 3.15 2.74 1hkxG1 PHE 397 HB3 -0.78 0.12 0.02 -0.04 3.06 2.37 1hkxG1 PHE 397 HD2 -0.83 0.00 -0.11 -0.04 7.28 6.31 1hkxG1 PHE 397 HE2 -0.25 -0.01 -0.03 -0.04 7.38 7.06 1hkxG1 PHE 397 HZ -0.17 -0.02 -0.00 -0.04 7.32 7.09 1hkxG1 TYR 398 H 0.00 0.35 -0.13 -0.55 8.29 7.96 1hkxG1 TYR 398 HA -0.30 0.11 0.40 -0.75 4.56 4.01 1hkxG1 TYR 398 HB2 -0.04 0.07 0.04 -0.04 3.06 3.08 1hkxG1 TYR 398 HB3 -0.18 0.04 0.02 -0.04 2.98 2.82 1hkxG1 TYR 398 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 1hkxG1 TYR 398 HE2 -0.28 0.02 -0.03 -0.04 6.85 6.53 1hkxG1 PHE 399 H 0.14 0.21 -0.40 -0.55 8.34 7.73 1hkxG1 PHE 399 HA -0.44 0.14 0.48 -0.75 4.62 4.05 1hkxG1 PHE 399 HB2 -0.40 -0.03 0.18 -0.04 3.15 2.87 1hkxG1 PHE 399 HB3 -0.30 0.03 0.03 -0.04 3.06 2.78 1hkxG1 PHE 399 HD2 0.04 0.12 -0.23 -0.04 7.28 7.17 1hkxG1 PHE 399 HE2 -0.10 0.01 -0.29 -0.04 7.38 6.96 1hkxG1 PHE 399 HZ -1.28 -0.00 -0.16 -0.04 7.32 5.84 1hkxG1 GLU 400 H -0.36 0.34 0.11 -0.55 8.60 8.14 1hkxG1 GLU 400 HA -0.65 -0.04 0.34 -0.75 4.29 3.18 1hkxG1 GLU 400 HB2 -0.23 -0.04 0.18 -0.04 2.09 1.96 1hkxG1 GLU 400 HB3 -0.37 0.11 0.11 -0.04 1.99 1.81 1hkxG1 GLU 400 HG2 -0.17 0.01 -0.12 -0.04 2.34 2.02 1hkxG1 GLU 400 HG3 0.05 -0.05 0.10 -0.04 2.34 2.39 1hkxG1 ASN 401 H -0.74 0.35 -0.80 -0.55 8.53 6.79 1hkxG1 ASN 401 HA -0.49 0.12 1.17 -0.75 4.76 4.82 1hkxG1 ASN 401 HB2 -1.37 0.28 0.15 -0.04 2.88 1.90 1hkxG1 ASN 401 HB3 -0.61 -0.08 0.22 -0.04 2.79 2.27 1hkxG1 ASN 401 HD21 -0.25 -0.07 -0.06 -0.04 7.03 6.61 1hkxG1 ASN 401 HD22 -1.39 0.10 0.01 -0.04 7.74 6.42 1hkxG1 LEU 402 H -0.71 0.26 -0.05 -0.55 8.37 7.33 1hkxG1 LEU 402 HA -0.16 -0.01 0.46 -0.75 4.35 3.88 1hkxG1 LEU 402 HB2 -0.28 0.15 -0.27 -0.04 1.64 1.20 1hkxG1 LEU 402 HB3 -0.24 0.06 0.17 -0.04 1.64 1.58 1hkxG1 LEU 402 HG -0.10 -0.13 0.12 -0.04 1.64 1.50 1hkxG1 LEU 402 HD13 -0.10 -0.01 0.15 -0.04 0.93 0.93 1hkxG1 LEU 402 HD23 -0.09 -0.00 0.03 -0.04 0.89 0.79 1hkxG1 TRP 403 H -0.15 0.18 0.11 -0.55 7.97 7.56 1hkxG1 TRP 403 HA -0.03 0.16 0.41 -0.75 4.62 4.40 1hkxG1 TRP 403 HB2 -0.04 -0.02 0.08 -0.04 3.23 3.21 1hkxG1 TRP 403 HB3 -0.02 0.00 0.09 -0.04 3.23 3.26 1hkxG1 TRP 403 HD1 -0.05 -0.03 0.09 -0.04 7.22 7.19 1hkxG1 TRP 403 HE1 -0.04 -0.04 0.11 -0.04 10.20 10.19 1hkxG1 TRP 403 HE3 -0.00 -0.03 0.03 -0.04 7.59 7.56 1hkxG1 TRP 403 HZ2 0.02 -0.09 0.01 -0.04 7.44 7.35 1hkxG1 TRP 403 HZ3 0.08 0.07 0.16 -0.04 7.13 7.40 1hkxG1 TRP 403 HH2 0.14 0.02 0.15 -0.04 7.19 7.46 1hkxG1 SER 404 H 0.08 0.04 -0.64 -0.55 8.46 7.39 1hkxG1 SER 404 HA 0.09 0.07 0.26 -0.75 4.49 4.15 1hkxG1 SER 404 HB2 0.02 0.07 -0.08 -0.04 3.95 3.91 1hkxG1 SER 404 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 1hkxG1 ARG 405 H 0.09 0.33 -0.66 -0.55 8.46 7.67 1hkxG1 ARG 405 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 1hkxG1 ARG 405 HB2 0.10 0.02 0.01 -0.04 1.90 1.99 1hkxG1 ARG 405 HB3 0.04 0.04 0.09 -0.04 1.80 1.93 1hkxG1 ARG 405 HG2 -0.03 -0.12 0.07 -0.04 1.67 1.55 1hkxG1 ARG 405 HG3 0.00 0.43 0.16 -0.04 1.67 2.22 1hkxG1 ARG 405 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.08 1hkxG1 ARG 405 HD3 -0.03 0.07 0.06 -0.04 3.22 3.27 1hkxG1 ASN 406 H 0.10 0.43 -0.29 -0.55 8.53 8.23 1hkxG1 ASN 406 HA 0.05 0.06 0.37 -0.75 4.76 4.48 1hkxG1 ASN 406 HB2 0.04 -0.01 0.14 -0.04 2.88 3.02 1hkxG1 ASN 406 HB3 0.02 -0.05 0.16 -0.04 2.79 2.88 1hkxG1 ASN 406 HD21 0.07 0.05 0.02 -0.04 7.03 7.12 1hkxG1 ASN 406 HD22 0.05 -0.01 -0.00 -0.04 7.74 7.74 1hkxG1 SER 407 H 0.04 0.87 -0.28 -0.55 8.46 8.54 1hkxG1 SER 407 HA 0.03 0.07 0.70 -0.75 4.49 4.54 1hkxG1 SER 407 HB2 0.03 -0.12 0.02 -0.04 3.95 3.84 1hkxG1 SER 407 HB3 0.03 0.03 -0.17 -0.04 3.93 3.78 1hkxG1 LYS 408 H 0.05 0.20 0.18 -0.55 8.42 8.29 1hkxG1 LYS 408 HA 0.04 0.18 0.85 -0.75 4.32 4.64 1hkxG1 LYS 408 HB2 0.07 -0.03 0.10 -0.04 1.87 1.97 1hkxG1 LYS 408 HB3 0.06 -0.10 0.08 -0.04 1.79 1.79 1hkxG1 LYS 408 HG2 0.09 0.11 -0.06 -0.04 1.46 1.56 1hkxG1 LYS 408 HG3 0.12 -0.09 -0.05 -0.04 1.46 1.40 1hkxG1 LYS 408 HD2 0.05 -0.06 0.04 -0.04 1.69 1.68 1hkxG1 LYS 408 HD3 0.05 0.06 0.27 -0.04 1.68 2.02 1hkxG1 LYS 408 HE2 0.02 -0.00 -0.17 -0.04 2.99 2.80 1hkxG1 LYS 408 HE3 0.03 0.05 0.04 -0.04 2.99 3.07 1hkxG1 PRO 409 HA 0.05 0.04 0.46 -0.51 4.44 4.48 1hkxG1 PRO 409 HB2 0.03 -0.01 0.07 -0.04 2.28 2.33 1hkxG1 PRO 409 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 1hkxG1 PRO 409 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1hkxG1 PRO 409 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 1hkxG1 PRO 409 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 1hkxG1 PRO 409 HD3 0.03 0.22 0.32 -0.04 3.65 4.17 1hkxG1 VAL 410 H 0.07 0.17 0.22 -0.55 8.24 8.15 1hkxG1 VAL 410 HA 0.11 0.33 1.17 -0.75 4.13 4.98 1hkxG1 VAL 410 HB 0.05 -0.01 0.19 -0.04 2.12 2.31 1hkxG1 VAL 410 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 1hkxG1 VAL 410 HG23 0.06 0.07 -0.03 -0.04 0.95 1.01 1hkxG1 HIS 411 H 0.16 0.62 0.30 -0.55 8.41 8.94 1hkxG1 HIS 411 HA 0.02 0.16 1.02 -0.75 4.63 5.08 1hkxG1 HIS 411 HB2 0.02 -0.01 -0.05 -0.04 3.26 3.19 1hkxG1 HIS 411 HB3 0.02 -0.02 0.12 -0.04 3.20 3.28 1hkxG1 HIS 411 HD2 0.01 0.02 0.08 -0.04 6.97 7.04 1hkxG1 HIS 411 HE1 0.00 -0.06 -0.06 -0.04 7.75 7.59 1hkxG1 THR 412 H -0.39 0.19 0.20 -0.55 8.28 7.73 1hkxG1 THR 412 HA -0.12 0.35 1.18 -0.75 4.39 5.05 1hkxG1 THR 412 HB -0.11 -0.03 0.04 -0.04 4.32 4.17 1hkxG1 THR 412 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 1hkxG1 THR 413 H -0.07 0.67 0.38 -0.55 8.28 8.71 1hkxG1 THR 413 HA -0.11 0.15 0.95 -0.75 4.39 4.62 1hkxG1 THR 413 HB -0.00 -0.04 0.10 -0.04 4.32 4.34 1hkxG1 THR 413 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.03 1hkxG1 ILE 414 H -0.06 0.20 0.14 -0.55 8.25 7.98 1hkxG1 ILE 414 HA 0.03 0.26 0.93 -0.75 4.18 4.65 1hkxG1 ILE 414 HB -0.12 -0.03 0.16 -0.04 1.89 1.86 1hkxG1 ILE 414 HG12 -0.32 0.06 -0.12 -0.04 1.49 1.07 1hkxG1 ILE 414 HG13 -0.14 -0.05 -0.20 -0.04 1.21 0.77 1hkxG1 ILE 414 HG23 -0.28 -0.00 -0.16 -0.04 0.93 0.44 1hkxG1 ILE 414 HD13 -0.30 0.00 -0.10 -0.04 0.88 0.44 1hkxG1 LEU 415 H 0.11 0.73 0.32 -0.55 8.37 8.99 1hkxG1 LEU 415 HA 0.04 0.19 1.08 -0.75 4.35 4.90 1hkxG1 LEU 415 HB2 0.07 -0.02 0.09 -0.04 1.64 1.74 1hkxG1 LEU 415 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 1hkxG1 LEU 415 HG 0.04 0.02 -0.20 -0.04 1.64 1.46 1hkxG1 LEU 415 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1hkxG1 LEU 415 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 1hkxG1 ASN 416 H 0.05 0.12 0.19 -0.55 8.53 8.33 1hkxG1 ASN 416 HA 0.07 0.04 0.38 -0.75 4.76 4.49 1hkxG1 ASN 416 HB2 0.07 -0.05 0.01 -0.04 2.88 2.87 1hkxG1 ASN 416 HB3 0.10 0.05 -0.05 -0.04 2.79 2.85 1hkxG1 ASN 416 HD21 0.09 -0.01 0.02 -0.04 7.03 7.09 1hkxG1 ASN 416 HD22 0.06 -0.02 0.02 -0.04 7.74 7.75 1hkxG1 PRO 417 HA 0.21 0.21 0.49 -0.51 4.44 4.83 1hkxG1 PRO 417 HB2 -0.03 -0.04 -0.05 -0.04 2.28 2.11 1hkxG1 PRO 417 HB3 0.02 -0.00 -0.04 -0.04 2.02 1.96 1hkxG1 PRO 417 HG2 -0.04 0.03 -0.05 -0.04 2.03 1.93 1hkxG1 PRO 417 HG3 0.01 0.04 -0.24 -0.04 2.03 1.80 1hkxG1 PRO 417 HD2 -0.01 0.06 0.09 -0.04 3.68 3.79 1hkxG1 PRO 417 HD3 0.04 -0.06 -0.29 -0.04 3.65 3.30 1hkxG1 HIS 418 H 0.20 0.36 0.29 -0.55 8.41 8.72 1hkxG1 HIS 418 HA -0.05 0.07 0.79 -0.75 4.63 4.69 1hkxG1 HIS 418 HB2 0.02 0.04 0.21 -0.04 3.26 3.48 1hkxG1 HIS 418 HB3 -0.11 -0.03 0.04 -0.04 3.20 3.06 1hkxG1 HIS 418 HD2 -0.05 -0.04 0.03 -0.04 6.97 6.86 1hkxG1 HIS 418 HE1 0.01 -0.08 -0.02 -0.04 7.75 7.62 1hkxG1 ILE 419 H -0.10 0.15 0.16 -0.55 8.25 7.91 1hkxG1 ILE 419 HA 0.03 0.38 1.25 -0.75 4.18 5.08 1hkxG1 ILE 419 HB -0.07 -0.05 0.08 -0.04 1.89 1.81 1hkxG1 ILE 419 HG12 -0.09 0.02 -0.03 -0.04 1.49 1.35 1hkxG1 ILE 419 HG13 -0.00 0.04 -0.11 -0.04 1.21 1.10 1hkxG1 ILE 419 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.64 1hkxG1 ILE 419 HD13 -0.05 -0.04 -0.20 -0.04 0.88 0.55 1hkxG1 HIS 420 H 0.13 0.65 0.38 -0.55 8.41 9.02 1hkxG1 HIS 420 HA 0.05 0.11 0.89 -0.75 4.63 4.93 1hkxG1 HIS 420 HB2 0.07 -0.02 0.20 -0.04 3.26 3.48 1hkxG1 HIS 420 HB3 0.06 0.03 0.00 -0.04 3.20 3.25 1hkxG1 HIS 420 HD2 0.07 0.04 -0.14 -0.04 6.97 6.90 1hkxG1 HIS 420 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 1hkxG1 LEU 421 H 0.09 0.15 0.14 -0.55 8.37 8.20 1hkxG1 LEU 421 HA 0.09 0.16 0.87 -0.75 4.35 4.72 1hkxG1 LEU 421 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 1hkxG1 LEU 421 HB3 0.08 0.09 0.04 -0.04 1.64 1.81 1hkxG1 LEU 421 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 1hkxG1 LEU 421 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1hkxG1 LEU 421 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 1hkxG1 MET 422 H 0.15 0.80 0.28 -0.55 8.47 9.15 1hkxG1 MET 422 HA 0.09 0.05 0.80 -0.75 4.52 4.71 1hkxG1 MET 422 HB2 0.14 0.01 0.10 -0.04 2.15 2.36 1hkxG1 MET 422 HB3 0.09 -0.04 0.05 -0.04 2.03 2.09 1hkxG1 MET 422 HG2 0.09 0.02 -0.21 -0.04 2.63 2.48 1hkxG1 MET 422 HG3 0.13 -0.11 -0.96 -0.04 2.56 1.57 1hkxG1 MET 422 HE3 0.17 0.06 -0.39 -0.04 2.10 1.90 1hkxG1 GLY 423 H 0.08 0.10 0.05 -0.55 8.43 8.12 1hkxG1 GLY 423 HA2 0.07 0.04 0.37 -0.51 4.01 3.98 1hkxG1 GLY 423 HA3 0.09 0.12 0.66 -0.51 4.01 4.37 1hkxG1 ASP 424 H 0.05 0.15 0.18 -0.55 8.40 8.23 1hkxG1 ASP 424 HA 0.12 0.18 0.64 -0.75 4.63 4.82 1hkxG1 ASP 424 HB2 0.00 0.01 0.08 -0.04 2.71 2.76 1hkxG1 ASP 424 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1hkxG1 GLU 425 H 0.07 0.06 -0.09 -0.55 8.60 8.09 1hkxG1 GLU 425 HA -0.36 0.23 0.93 -0.75 4.29 4.34 1hkxG1 GLU 425 HB2 -0.07 0.04 0.08 -0.04 2.09 2.09 1hkxG1 GLU 425 HB3 -0.38 0.17 0.25 -0.04 1.99 1.98 1hkxG1 GLU 425 HG2 -0.05 -0.15 -0.03 -0.04 2.34 2.07 1hkxG1 GLU 425 HG3 -0.10 0.05 0.01 -0.04 2.34 2.26 1hkxG1 SER 426 H 0.28 0.20 -0.27 -0.55 8.46 8.13 1hkxG1 SER 426 HA 0.54 0.33 1.11 -0.75 4.49 5.71 1hkxG1 SER 426 HB2 0.34 0.00 0.04 -0.04 3.95 4.29 1hkxG1 SER 426 HB3 0.22 0.05 0.14 -0.04 3.93 4.30 1hkxG1 ALA 427 H 0.41 0.68 0.34 -0.55 8.40 9.29 1hkxG1 ALA 427 HA 0.14 0.23 1.01 -0.75 4.34 4.96 1hkxG1 ALA 427 HB3 -0.22 -0.02 -0.06 -0.04 1.41 1.07 1hkxG1 CYS 428 H 0.15 0.48 0.36 -0.55 8.50 8.94 1hkxG1 CYS 428 HA 0.21 0.24 1.14 -0.75 4.58 5.42 1hkxG1 CYS 428 HB2 0.15 0.01 -0.07 -0.04 2.97 3.02 1hkxG1 CYS 428 HB3 0.21 -0.04 0.18 -0.04 2.97 3.28 1hkxG1 ILE 429 H 0.23 0.60 0.38 -0.55 8.25 8.92 1hkxG1 ILE 429 HA 0.17 0.37 1.27 -0.75 4.18 5.25 1hkxG1 ILE 429 HB 0.17 -0.07 -0.11 -0.04 1.89 1.84 1hkxG1 ILE 429 HG12 0.40 0.03 -0.30 -0.04 1.49 1.58 1hkxG1 ILE 429 HG13 0.15 0.02 -0.10 -0.04 1.21 1.23 1hkxG1 ILE 429 HG23 0.45 0.01 0.00 -0.04 0.93 1.35 1hkxG1 ILE 429 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.69 1hkxG1 ALA 430 H 0.19 0.53 0.39 -0.55 8.40 8.97 1hkxG1 ALA 430 HA -0.03 0.35 1.17 -0.75 4.34 5.08 1hkxG1 ALA 430 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 1hkxG1 TYR 431 H -0.46 0.58 0.38 -0.55 8.29 8.24 1hkxG1 TYR 431 HA 0.05 0.25 0.64 -0.75 4.56 4.75 1hkxG1 TYR 431 HB2 0.03 0.08 0.00 -0.04 3.06 3.14 1hkxG1 TYR 431 HB3 0.05 -0.06 -0.24 -0.04 2.98 2.69 1hkxG1 TYR 431 HD2 0.04 0.03 -0.51 -0.04 7.15 6.66 1hkxG1 TYR 431 HE2 0.04 0.00 -0.18 -0.04 6.85 6.67 1hkxG1 ILE 432 H 0.17 0.57 0.28 -0.55 8.25 8.72 1hkxG1 ILE 432 HA 0.00 0.14 0.88 -0.75 4.18 4.45 1hkxG1 ILE 432 HB 0.07 -0.09 0.15 -0.04 1.89 1.98 1hkxG1 ILE 432 HG12 0.05 0.06 -0.01 -0.04 1.49 1.55 1hkxG1 ILE 432 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 1hkxG1 ILE 432 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.80 1hkxG1 ILE 432 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 1hkxG1 ARG 433 H 0.05 0.75 0.42 -0.55 8.46 9.13 1hkxG1 ARG 433 HA 0.17 0.23 1.06 -0.75 4.34 5.04 1hkxG1 ARG 433 HB2 0.30 -0.02 -0.04 -0.04 1.90 2.09 1hkxG1 ARG 433 HB3 0.07 0.02 0.19 -0.04 1.80 2.04 1hkxG1 ARG 433 HG2 0.06 -0.02 -0.30 -0.04 1.67 1.37 1hkxG1 ARG 433 HG3 0.11 0.00 -0.08 -0.04 1.67 1.66 1hkxG1 ARG 433 HD2 0.15 -0.02 -0.12 -0.04 3.22 3.20 1hkxG1 ARG 433 HD3 0.05 -0.02 -0.12 -0.04 3.22 3.09 1hkxG1 ILE 434 H 0.05 0.66 0.37 -0.55 8.25 8.78 1hkxG1 ILE 434 HA 0.05 0.34 1.19 -0.75 4.18 5.00 1hkxG1 ILE 434 HB 0.03 -0.05 0.15 -0.04 1.89 1.98 1hkxG1 ILE 434 HG12 0.04 0.04 -0.10 -0.04 1.49 1.43 1hkxG1 ILE 434 HG13 0.05 -0.05 -0.22 -0.04 1.21 0.95 1hkxG1 ILE 434 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 1hkxG1 ILE 434 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 1hkxG1 THR 435 H 0.07 0.61 0.40 -0.55 8.28 8.81 1hkxG1 THR 435 HA 0.04 0.31 1.20 -0.75 4.39 5.19 1hkxG1 THR 435 HB 0.11 -0.09 0.13 -0.04 4.32 4.44 1hkxG1 THR 435 HG23 0.09 0.01 -0.19 -0.04 1.22 1.09 1hkxG1 GLN 436 H 0.10 0.74 0.37 -0.55 8.47 9.14 1hkxG1 GLN 436 HA 0.03 0.29 1.07 -0.75 4.36 4.99 1hkxG1 GLN 436 HB2 0.14 -0.06 0.22 -0.04 2.15 2.41 1hkxG1 GLN 436 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 1hkxG1 GLN 436 HG2 0.03 0.03 -0.07 -0.04 2.40 2.35 1hkxG1 GLN 436 HG3 0.08 -0.06 -0.21 -0.04 2.39 2.16 1hkxG1 GLN 436 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.88 1hkxG1 GLN 436 HE22 0.03 0.01 -0.08 -0.04 7.69 7.61 1hkxG1 TYR 437 H -0.28 0.60 0.37 -0.55 8.29 8.44 1hkxG1 TYR 437 HA 0.03 0.30 0.88 -0.75 4.56 5.02 1hkxG1 TYR 437 HB2 0.01 -0.07 0.02 -0.04 3.06 2.98 1hkxG1 TYR 437 HB3 0.01 -0.02 -0.17 -0.04 2.98 2.76 1hkxG1 TYR 437 HD2 0.01 0.02 -0.27 -0.04 7.15 6.87 1hkxG1 TYR 437 HE2 0.01 -0.06 -0.19 -0.04 6.85 6.57 1hkxG1 LEU 438 H 0.15 0.07 0.01 -0.55 8.37 8.06 1hkxG1 LEU 438 HA -0.06 0.32 0.62 -0.75 4.35 4.48 1hkxG1 LEU 438 HB2 0.06 -0.05 0.16 -0.04 1.64 1.77 1hkxG1 LEU 438 HB3 0.02 -0.15 0.08 -0.04 1.64 1.54 1hkxG1 LEU 438 HG 0.02 0.04 -0.11 -0.04 1.64 1.55 1hkxG1 LEU 438 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 1hkxG1 LEU 438 HD23 -0.02 0.07 -0.24 -0.04 0.89 0.66 1hkxG1 ASP 439 H 0.05 0.06 0.10 -0.55 8.40 8.06 1hkxG1 ASP 439 HA 0.05 -0.10 0.39 -0.75 4.63 4.22 1hkxG1 ASP 439 HB2 0.18 0.24 -0.23 -0.04 2.71 2.86 1hkxG1 ASP 439 HB3 0.08 -0.19 0.21 -0.04 2.70 2.77 1hkxG1 ALA 440 H 0.07 0.13 0.18 -0.55 8.40 8.23 1hkxG1 ALA 440 HA 0.05 0.01 0.34 -0.75 4.34 3.99 1hkxG1 ALA 440 HB3 0.08 0.11 0.06 -0.04 1.41 1.62 1hkxG1 GLY 441 H 0.03 -0.05 -0.14 -0.55 8.43 7.73 1hkxG1 GLY 441 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 1hkxG1 GLY 441 HA3 0.01 0.21 0.60 -0.51 4.01 4.33 1hkxG1 GLY 442 H 0.03 -0.21 -0.25 -0.55 8.43 7.46 1hkxG1 GLY 442 HA2 0.02 -0.19 0.31 -0.51 4.01 3.64 1hkxG1 GLY 442 HA3 0.01 0.07 0.38 -0.51 4.01 3.96 1hkxG1 ILE 443 H -0.00 0.26 -0.81 -0.55 8.25 7.15 1hkxG1 ILE 443 HA -0.02 0.12 0.66 -0.75 4.18 4.18 1hkxG1 ILE 443 HB -0.02 0.11 -0.07 -0.04 1.89 1.87 1hkxG1 ILE 443 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.32 1hkxG1 ILE 443 HG13 -0.00 0.00 -0.25 -0.04 1.21 0.92 1hkxG1 ILE 443 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 1hkxG1 ILE 443 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1hkxG1 PRO 444 HA -0.14 0.25 0.66 -0.51 4.44 4.70 1hkxG1 PRO 444 HB2 -0.06 -0.05 0.11 -0.04 2.28 2.24 1hkxG1 PRO 444 HB3 -0.06 0.01 0.04 -0.04 2.02 1.97 1hkxG1 PRO 444 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.01 1hkxG1 PRO 444 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 1hkxG1 PRO 444 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 1hkxG1 PRO 444 HD3 -0.03 0.20 0.27 -0.04 3.65 4.05 1hkxG1 ARG 445 H -0.44 0.75 0.48 -0.55 8.46 8.69 1hkxG1 ARG 445 HA -0.17 0.09 0.84 -0.75 4.34 4.35 1hkxG1 ARG 445 HB2 -0.76 0.09 0.00 -0.04 1.90 1.19 1hkxG1 ARG 445 HB3 -0.21 -0.08 0.05 -0.04 1.80 1.53 1hkxG1 ARG 445 HG2 -0.10 0.04 -0.08 -0.04 1.67 1.49 1hkxG1 ARG 445 HG3 -0.15 0.14 -0.51 -0.04 1.67 1.11 1hkxG1 ARG 445 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 1hkxG1 ARG 445 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 1hkxG1 THR 446 H -0.08 0.18 0.20 -0.55 8.28 8.03 1hkxG1 THR 446 HA 0.00 0.43 1.28 -0.75 4.39 5.35 1hkxG1 THR 446 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1hkxG1 THR 446 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.05 1hkxG1 ALA 447 H 0.17 0.61 0.41 -0.55 8.40 9.04 1hkxG1 ALA 447 HA 0.10 0.15 1.01 -0.75 4.34 4.84 1hkxG1 ALA 447 HB3 0.14 0.00 0.05 -0.04 1.41 1.57 1hkxG1 GLN 448 H 0.04 0.19 0.27 -0.55 8.47 8.42 1hkxG1 GLN 448 HA 0.04 0.39 1.19 -0.75 4.36 5.22 1hkxG1 GLN 448 HB2 0.03 0.00 -0.05 -0.04 2.15 2.09 1hkxG1 GLN 448 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 1hkxG1 GLN 448 HG2 0.01 0.01 -0.14 -0.04 2.40 2.24 1hkxG1 GLN 448 HG3 0.03 0.02 0.00 -0.04 2.39 2.39 1hkxG1 GLN 448 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.87 1hkxG1 GLN 448 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.53 1hkxG1 SER 449 H 0.02 0.42 0.37 -0.55 8.46 8.73 1hkxG1 SER 449 HA -0.00 0.08 0.82 -0.75 4.49 4.63 1hkxG1 SER 449 HB2 0.00 0.26 0.12 -0.04 3.95 4.29 1hkxG1 SER 449 HB3 0.01 -0.25 0.01 -0.04 3.93 3.66 1hkxG1 GLU 450 H -0.03 0.40 0.33 -0.55 8.60 8.75 1hkxG1 GLU 450 HA -0.09 0.15 0.96 -0.75 4.29 4.54 1hkxG1 GLU 450 HB2 -0.08 -0.06 0.19 -0.04 2.09 2.09 1hkxG1 GLU 450 HB3 -0.10 0.05 0.05 -0.04 1.99 1.95 1hkxG1 GLU 450 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.24 1hkxG1 GLU 450 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.25 1hkxG1 GLU 451 H -0.34 0.62 0.44 -0.55 8.60 8.77 1hkxG1 GLU 451 HA -0.12 0.41 1.31 -0.75 4.29 5.14 1hkxG1 GLU 451 HB2 -0.89 -0.05 0.01 -0.04 2.09 1.12 1hkxG1 GLU 451 HB3 -0.18 0.02 -0.02 -0.04 1.99 1.77 1hkxG1 GLU 451 HG2 -0.06 0.06 -0.35 -0.04 2.34 1.94 1hkxG1 GLU 451 HG3 -0.15 0.01 -0.26 -0.04 2.34 1.90 1hkxG1 THR 452 H -0.03 0.54 0.39 -0.55 8.28 8.63 1hkxG1 THR 452 HA -0.05 0.26 1.08 -0.75 4.39 4.94 1hkxG1 THR 452 HB 0.03 -0.06 0.21 -0.04 4.32 4.46 1hkxG1 THR 452 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 1hkxG1 ARG 453 H 0.07 0.71 0.37 -0.55 8.46 9.06 1hkxG1 ARG 453 HA -0.09 0.21 1.09 -0.75 4.34 4.79 1hkxG1 ARG 453 HB2 0.11 -0.07 0.14 -0.04 1.90 2.04 1hkxG1 ARG 453 HB3 -0.51 0.02 0.01 -0.04 1.80 1.28 1hkxG1 ARG 453 HG2 0.07 -0.06 -0.39 -0.04 1.67 1.24 1hkxG1 ARG 453 HG3 0.26 -0.02 -0.10 -0.04 1.67 1.77 1hkxG1 ARG 453 HD2 -0.27 -0.00 -0.05 -0.04 3.22 2.85 1hkxG1 ARG 453 HD3 -0.16 0.05 0.02 -0.04 3.22 3.09 1hkxG1 VAL 454 H -0.14 0.77 0.41 -0.55 8.24 8.73 1hkxG1 VAL 454 HA 0.08 0.19 1.22 -0.75 4.13 4.86 1hkxG1 VAL 454 HB 0.09 -0.09 0.26 -0.04 2.12 2.34 1hkxG1 VAL 454 HG13 0.13 0.01 -0.05 -0.04 0.97 1.01 1hkxG1 VAL 454 HG23 0.14 0.00 -0.11 -0.04 0.95 0.94 1hkxG1 TRP 455 H 0.32 0.71 0.37 -0.55 7.97 8.82 1hkxG1 TRP 455 HA 0.21 0.26 1.05 -0.75 4.62 5.38 1hkxG1 TRP 455 HB2 -0.13 -0.08 0.05 -0.04 3.23 3.03 1hkxG1 TRP 455 HB3 0.23 -0.01 -0.12 -0.04 3.23 3.29 1hkxG1 TRP 455 HD1 -0.08 -0.01 -0.19 -0.04 7.22 6.89 1hkxG1 TRP 455 HE1 -0.03 -0.00 -0.12 -0.04 10.20 10.00 1hkxG1 TRP 455 HE3 0.25 -0.01 -0.46 -0.04 7.59 7.33 1hkxG1 TRP 455 HZ2 -0.02 -0.03 -0.25 -0.04 7.44 7.09 1hkxG1 TRP 455 HZ3 0.09 0.24 -0.24 -0.04 7.13 7.18 1hkxG1 TRP 455 HH2 0.01 0.07 -0.15 -0.04 7.19 7.08 1hkxG1 HIS 456 H 0.64 0.76 0.40 -0.55 8.41 9.66 1hkxG1 HIS 456 HA 0.40 0.32 1.15 -0.75 4.63 5.76 1hkxG1 HIS 456 HB2 0.18 -0.04 -0.08 -0.04 3.26 3.28 1hkxG1 HIS 456 HB3 0.16 -0.01 0.09 -0.04 3.20 3.40 1hkxG1 HIS 456 HD2 0.13 -0.01 0.05 -0.04 6.97 7.09 1hkxG1 HIS 456 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.62 1hkxG1 ARG 457 H -0.41 0.87 0.32 -0.55 8.46 8.69 1hkxG1 ARG 457 HA -0.64 0.12 0.47 -0.75 4.34 3.53 1hkxG1 ARG 457 HB2 -1.88 0.00 0.04 -0.04 1.90 0.02 1hkxG1 ARG 457 HB3 -0.66 -0.10 0.24 -0.04 1.80 1.23 1hkxG1 ARG 457 HG2 -0.61 0.00 -0.09 -0.04 1.67 0.93 1hkxG1 ARG 457 HG3 -0.54 -0.13 -0.38 -0.04 1.67 0.59 1hkxG1 ARG 457 HD2 -0.84 0.03 -0.69 -0.04 3.22 1.68 1hkxG1 ARG 457 HD3 -2.64 -0.06 -0.22 -0.04 3.22 0.27 1hkxG1 ARG 458 H -0.21 0.77 0.21 -0.55 8.46 8.68 1hkxG1 ARG 458 HA -0.15 0.10 0.97 -0.75 4.34 4.51 1hkxG1 ARG 458 HB2 0.04 0.00 -0.10 -0.04 1.90 1.81 1hkxG1 ARG 458 HB3 -0.00 0.12 0.10 -0.04 1.80 1.98 1hkxG1 ARG 458 HG2 -0.02 0.01 -0.40 -0.04 1.67 1.22 1hkxG1 ARG 458 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.56 1hkxG1 ARG 458 HD2 0.03 0.07 -0.04 -0.04 3.22 3.24 1hkxG1 ARG 458 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1hkxG1 ASP 459 H -0.10 0.14 0.09 -0.55 8.40 7.98 1hkxG1 ASP 459 HA -0.08 0.00 0.33 -0.75 4.63 4.13 1hkxG1 ASP 459 HB2 -0.04 0.16 -0.00 -0.04 2.71 2.79 1hkxG1 ASP 459 HB3 -0.04 -0.00 0.20 -0.04 2.70 2.82 1hkxG1 GLY 460 H -0.18 0.04 -0.35 -0.55 8.43 7.38 1hkxG1 GLY 460 HA2 -0.16 -0.04 0.29 -0.51 4.01 3.59 1hkxG1 GLY 460 HA3 -0.10 0.19 0.67 -0.51 4.01 4.26 1hkxG1 LYS 461 H -0.10 0.43 -0.26 -0.55 8.42 7.94 1hkxG1 LYS 461 HA -0.11 0.15 1.02 -0.75 4.32 4.62 1hkxG1 LYS 461 HB2 0.05 0.06 0.06 -0.04 1.87 1.99 1hkxG1 LYS 461 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1hkxG1 LYS 461 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 1hkxG1 LYS 461 HG3 0.02 0.03 -0.11 -0.04 1.46 1.36 1hkxG1 LYS 461 HD2 0.05 0.17 -0.04 -0.04 1.69 1.83 1hkxG1 LYS 461 HD3 0.02 -0.09 -0.01 -0.04 1.68 1.56 1hkxG1 LYS 461 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 1hkxG1 LYS 461 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 1hkxG1 TRP 462 H 0.16 0.10 0.13 -0.55 7.97 7.81 1hkxG1 TRP 462 HA 0.08 0.06 0.47 -0.75 4.62 4.48 1hkxG1 TRP 462 HB2 -0.25 -0.01 0.08 -0.04 3.23 3.00 1hkxG1 TRP 462 HB3 -0.06 0.00 -0.13 -0.04 3.23 3.00 1hkxG1 TRP 462 HD1 -0.19 0.01 -0.00 -0.04 7.22 7.00 1hkxG1 TRP 462 HE1 -0.12 -0.01 -0.07 -0.04 10.20 9.96 1hkxG1 TRP 462 HE3 0.22 -0.01 -0.45 -0.04 7.59 7.30 1hkxG1 TRP 462 HZ2 -0.05 0.01 -0.11 -0.04 7.44 7.24 1hkxG1 TRP 462 HZ3 0.12 0.10 -0.57 -0.04 7.13 6.74 1hkxG1 TRP 462 HH2 0.01 -0.03 -0.50 -0.04 7.19 6.64 1hkxG1 GLN 463 H 0.56 0.48 0.31 -0.55 8.47 9.27 1hkxG1 GLN 463 HA 0.39 0.41 0.89 -0.75 4.36 5.30 1hkxG1 GLN 463 HB2 0.20 -0.02 0.04 -0.04 2.15 2.33 1hkxG1 GLN 463 HB3 0.12 -0.06 -0.20 -0.04 2.02 1.84 1hkxG1 GLN 463 HG2 0.14 0.19 -0.24 -0.04 2.40 2.45 1hkxG1 GLN 463 HG3 0.11 0.02 -0.33 -0.04 2.39 2.14 1hkxG1 GLN 463 HE21 0.02 -0.09 -0.08 -0.04 6.97 6.78 1hkxG1 GLN 463 HE22 0.04 0.35 -0.13 -0.04 7.69 7.90 1hkxG1 ILE 464 H -0.06 0.71 0.43 -0.55 8.25 8.78 1hkxG1 ILE 464 HA -0.43 0.16 0.80 -0.75 4.18 3.96 1hkxG1 ILE 464 HB -0.32 0.02 0.16 -0.04 1.89 1.72 1hkxG1 ILE 464 HG12 -1.92 -0.04 -0.09 -0.04 1.49 -0.60 1hkxG1 ILE 464 HG13 -1.34 0.09 -0.02 -0.04 1.21 -0.11 1hkxG1 ILE 464 HG23 -0.18 -0.00 -0.18 -0.04 0.93 0.52 1hkxG1 ILE 464 HD13 -0.53 -0.00 -0.07 -0.04 0.88 0.23 1hkxG1 VAL 465 H -0.05 0.70 0.50 -0.55 8.24 8.85 1hkxG1 VAL 465 HA 0.02 0.10 0.87 -0.75 4.13 4.36 1hkxG1 VAL 465 HB 0.11 0.03 0.02 -0.04 2.12 2.24 1hkxG1 VAL 465 HG13 0.06 0.01 -0.10 -0.04 0.97 0.91 1hkxG1 VAL 465 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.90 1hkxG1 HIS 466 H -0.01 0.23 0.33 -0.55 8.41 8.41 1hkxG1 HIS 466 HA -0.07 0.39 0.75 -0.75 4.63 4.95 1hkxG1 HIS 466 HB2 -0.07 0.11 -0.01 -0.04 3.26 3.25 1hkxG1 HIS 466 HB3 -0.03 -0.11 -0.04 -0.04 3.20 2.99 1hkxG1 HIS 466 HD2 0.03 -0.06 -0.20 -0.04 6.97 6.69 1hkxG1 HIS 466 HE1 -0.44 -0.04 -0.18 -0.04 7.75 7.05 1hkxG1 PHE 467 H -0.68 0.57 0.42 -0.55 8.34 8.10 1hkxG1 PHE 467 HA -0.34 0.20 0.81 -0.75 4.62 4.54 1hkxG1 PHE 467 HB2 -0.15 0.12 0.25 -0.04 3.15 3.32 1hkxG1 PHE 467 HB3 -0.23 -0.07 -0.12 -0.04 3.06 2.60 1hkxG1 PHE 467 HD2 -0.09 -0.01 -0.25 -0.04 7.28 6.89 1hkxG1 PHE 467 HE2 -0.11 0.01 -0.16 -0.04 7.38 7.08 1hkxG1 PHE 467 HZ 0.05 0.02 -0.15 -0.04 7.32 7.19 1hkxG1 HIS 468 H 0.13 0.55 0.37 -0.55 8.41 8.91 1hkxG1 HIS 468 HA -0.00 0.27 1.06 -0.75 4.63 5.20 1hkxG1 HIS 468 HB2 0.07 -0.03 -0.12 -0.04 3.26 3.14 1hkxG1 HIS 468 HB3 0.04 -0.06 0.15 -0.04 3.20 3.29 1hkxG1 HIS 468 HD2 0.04 0.19 -0.31 -0.04 6.97 6.84 1hkxG1 HIS 468 HE1 -0.12 -0.02 -0.07 -0.04 7.75 7.49 1hkxG1 ARG 469 H 0.28 0.75 0.39 -0.55 8.46 9.33 1hkxG1 ARG 469 HA 0.09 0.33 1.19 -0.75 4.34 5.20 1hkxG1 ARG 469 HB2 0.32 -0.03 0.02 -0.04 1.90 2.17 1hkxG1 ARG 469 HB3 0.16 -0.08 0.06 -0.04 1.80 1.90 1hkxG1 ARG 469 HG2 0.03 0.08 -0.04 -0.04 1.67 1.70 1hkxG1 ARG 469 HG3 0.06 -0.03 -0.11 -0.04 1.67 1.54 1hkxG1 ARG 469 HD2 0.04 -0.07 -0.37 -0.04 3.22 2.78 1hkxG1 ARG 469 HD3 0.02 -0.04 -0.24 -0.04 3.22 2.92 1hkxG1 SER 470 H 0.01 0.74 0.41 -0.55 8.46 9.07 1hkxG1 SER 470 HA 0.04 0.13 0.84 -0.75 4.49 4.75 1hkxG1 SER 470 HB2 -0.06 0.03 0.17 -0.04 3.95 4.04 1hkxG1 SER 470 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1hkxG1 GLY 471 H 0.01 0.19 0.20 -0.55 8.43 8.28 1hkxG1 GLY 471 HA2 0.01 -0.00 0.41 -0.51 4.01 3.92 1hkxG1 GLY 471 HA3 0.01 0.17 1.32 -0.51 4.01 5.00 1hkxG1 ALA 472 H 0.01 0.27 0.21 -0.55 8.40 8.34 1hkxG1 ALA 472 HA -0.00 0.20 1.12 -0.75 4.34 4.90 1hkxG1 ALA 472 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 1hkxG1 PRO 473 HA -0.07 -0.05 0.27 -0.51 4.44 4.09 1hkxG1 PRO 473 HB2 -0.01 0.01 -0.15 -0.04 2.28 2.09 1hkxG1 PRO 473 HB3 -0.02 0.07 -0.07 -0.04 2.02 1.95 1hkxG1 PRO 473 HG2 0.02 0.08 -0.12 -0.04 2.03 1.97 1hkxG1 PRO 473 HG3 0.01 0.03 -0.08 -0.04 2.03 1.95 1hkxG1 PRO 473 HD2 0.01 -0.06 -0.01 -0.04 3.68 3.58 1hkxG1 PRO 473 HD3 0.01 0.08 -0.01 -0.04 3.65 3.69 1hkxG1 SER 474 H -0.10 0.03 -0.03 -0.55 8.46 7.81 1hkxG1 SER 474 HA -0.13 0.02 0.41 -0.75 4.49 4.03 1hkxG1 SER 474 HB2 -0.13 -0.10 -0.00 -0.04 3.95 3.68 1hkxG1 SER 474 HB3 -0.14 0.00 0.02 -0.04 3.93 3.78