============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 6 1.000 -14.146 31.105 75.419 -99.200 -91.000 TYR 10 0.840 -4.869 32.825 79.524 -99.200 -91.000 PHE 12 1.000 2.822 29.539 83.044 -99.200 -91.000 HIS 13 0.900 0.372 34.581 89.740 -99.200 -91.000 HIS 19 0.900 0.691 43.929 70.333 -99.200 -91.000 TYR 24 0.840 2.303 41.225 75.982 -99.200 -91.000 PHE 38 1.000 2.940 27.206 87.893 -99.200 -91.000 PHE 45 1.000 6.834 26.661 79.415 -99.200 -91.000 TYR 52 0.840 16.412 37.742 60.925 -99.200 -91.000 TYR 54 0.840 25.348 34.792 63.528 -99.200 -91.000 TYR 56 0.840 17.326 28.558 68.628 -99.200 -91.000 HIS 60 0.900 18.887 27.938 72.059 -99.200 -91.000 HIS 68 0.900 13.005 35.033 61.428 -99.200 -91.000 PHE 76 1.000 7.999 22.456 66.672 -99.200 -91.000 PHE 94 1.000 3.542 31.663 70.005 -99.200 -91.000 HIS 95 0.900 12.135 34.393 73.054 -99.200 -91.000 PHE 98 1.000 15.067 44.616 71.218 -99.200 -91.000 TYR 109 0.840 0.138 31.662 60.709 -99.200 -91.000 TYR 120 0.840 -15.472 30.076 69.496 -99.200 -91.000 HIS 124 0.900 -5.506 20.323 67.494 -99.200 -91.000 TYR 125 0.840 -0.497 23.790 69.643 -99.200 -91.000 TYR 129 0.840 0.638 32.031 79.528 -99.200 -91.000 TYR 135 0.840 18.165 35.045 74.824 -99.200 -91.000 PHE 138 1.000 14.808 33.602 80.523 -99.200 -91.000 PHE 139 1.000 22.682 36.865 78.138 -99.200 -91.000 TYR 145 0.840 16.649 30.349 85.350 -99.200 -91.000 TYR 151 0.840 21.263 39.753 73.408 -99.200 -91.000 HIS 155 0.900 26.932 42.679 63.612 -99.200 -91.000 HIS 156 0.900 19.698 45.775 64.847 -99.200 -91.000 PHE 159 1.000 21.573 53.228 55.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c25A1 MET 335 HA 0.09 -0.05 0.14 -0.75 4.52 3.94 1c25A1 MET 335 HB2 0.13 -0.12 0.15 -0.04 2.15 2.27 1c25A1 MET 335 HB3 0.10 -0.03 0.07 -0.04 2.03 2.13 1c25A1 MET 335 HG2 0.12 -0.05 -0.01 -0.04 2.63 2.65 1c25A1 MET 335 HG3 0.22 0.09 -0.17 -0.04 2.56 2.66 1c25A1 MET 335 HE3 0.12 -0.01 -0.01 -0.04 2.10 2.16 1c25A1 LEU 336 H 0.11 0.07 0.10 -0.55 8.37 8.09 1c25A1 LEU 336 HA -0.06 0.06 0.76 -0.75 4.35 4.36 1c25A1 LEU 336 HB2 0.10 0.01 0.06 -0.04 1.64 1.77 1c25A1 LEU 336 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 1c25A1 LEU 336 HG 0.08 -0.10 -0.08 -0.04 1.64 1.49 1c25A1 LEU 336 HD13 0.18 0.04 -0.01 -0.04 0.93 1.10 1c25A1 LEU 336 HD23 0.02 -0.00 -0.31 -0.04 0.89 0.55 1c25A1 ILE 337 H -0.34 0.64 0.31 -0.55 8.25 8.31 1c25A1 ILE 337 HA -0.83 0.14 0.58 -0.75 4.18 3.32 1c25A1 ILE 337 HB -0.50 0.23 0.10 -0.04 1.89 1.68 1c25A1 ILE 337 HG12 -0.29 0.15 -0.02 -0.04 1.49 1.30 1c25A1 ILE 337 HG13 -0.31 -0.27 -0.15 -0.04 1.21 0.44 1c25A1 ILE 337 HG23 -0.95 -0.01 -0.29 -0.04 0.93 -0.36 1c25A1 ILE 337 HD13 -0.22 0.01 -0.14 -0.04 0.88 0.49 1c25A1 GLY 338 H -0.32 0.57 0.35 -0.55 8.43 8.48 1c25A1 GLY 338 HA2 -0.40 0.04 0.39 -0.51 4.01 3.53 1c25A1 GLY 338 HA3 -0.26 0.05 0.39 -0.51 4.01 3.68 1c25A1 ASP 339 H -0.33 -0.01 -0.26 -0.55 8.40 7.24 1c25A1 ASP 339 HA -0.29 0.44 0.93 -0.75 4.63 4.95 1c25A1 ASP 339 HB2 -0.13 -0.01 0.06 -0.04 2.71 2.59 1c25A1 ASP 339 HB3 -0.19 0.04 0.05 -0.04 2.70 2.56 1c25A1 PHE 340 H -0.67 0.68 -0.16 -0.55 8.34 7.63 1c25A1 PHE 340 HA -0.09 0.05 0.29 -0.75 4.62 4.12 1c25A1 PHE 340 HB2 -0.07 0.13 -0.10 -0.04 3.15 3.07 1c25A1 PHE 340 HB3 -0.04 -0.06 0.15 -0.04 3.06 3.06 1c25A1 PHE 340 HD2 -0.09 -0.02 -0.16 -0.04 7.28 6.97 1c25A1 PHE 340 HE2 -0.11 -0.03 -0.02 -0.04 7.38 7.19 1c25A1 PHE 340 HZ 0.10 -0.05 -0.02 -0.04 7.32 7.32 1c25A1 SER 341 H -0.11 -0.03 -0.46 -0.55 8.46 7.31 1c25A1 SER 341 HA -0.00 0.18 0.64 -0.75 4.49 4.55 1c25A1 SER 341 HB2 -0.05 -0.00 0.06 -0.04 3.95 3.92 1c25A1 SER 341 HB3 -0.05 0.08 -0.01 -0.04 3.93 3.91 1c25A1 LYS 342 H -0.11 0.15 -0.02 -0.55 8.42 7.88 1c25A1 LYS 342 HA -0.04 0.10 0.27 -0.75 4.32 3.90 1c25A1 LYS 342 HB2 -0.06 -0.04 0.17 -0.04 1.87 1.90 1c25A1 LYS 342 HB3 -0.06 0.24 0.06 -0.04 1.79 1.99 1c25A1 LYS 342 HG2 -0.13 -0.19 -0.23 -0.04 1.46 0.87 1c25A1 LYS 342 HG3 -0.15 0.16 -0.19 -0.04 1.46 1.25 1c25A1 LYS 342 HD2 -0.09 -0.01 -0.08 -0.04 1.69 1.46 1c25A1 LYS 342 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.57 1c25A1 LYS 342 HE2 -0.06 0.05 -0.15 -0.04 2.99 2.79 1c25A1 LYS 342 HE3 -0.10 -0.11 -0.15 -0.04 2.99 2.60 1c25A1 GLY 343 H -0.06 0.15 0.10 -0.55 8.43 8.08 1c25A1 GLY 343 HA2 -0.11 0.12 0.90 -0.51 4.01 4.41 1c25A1 GLY 343 HA3 -0.02 0.11 0.33 -0.51 4.01 3.93 1c25A1 TYR 344 H 0.13 0.32 0.13 -0.55 8.29 8.31 1c25A1 TYR 344 HA -0.09 -0.02 0.45 -0.75 4.56 4.14 1c25A1 TYR 344 HB2 0.02 0.09 0.09 -0.04 3.06 3.22 1c25A1 TYR 344 HB3 0.11 -0.05 -0.05 -0.04 2.98 2.96 1c25A1 TYR 344 HD2 -0.20 0.06 -0.05 -0.04 7.15 6.92 1c25A1 TYR 344 HE2 -0.26 0.04 -0.04 -0.04 6.85 6.56 1c25A1 LEU 345 H -0.11 0.05 0.12 -0.55 8.37 7.89 1c25A1 LEU 345 HA -0.14 0.15 0.47 -0.75 4.35 4.07 1c25A1 LEU 345 HB2 -0.29 0.06 0.06 -0.04 1.64 1.42 1c25A1 LEU 345 HB3 -0.79 -0.08 0.05 -0.04 1.64 0.77 1c25A1 LEU 345 HG -0.88 -0.05 -0.25 -0.04 1.64 0.42 1c25A1 LEU 345 HD13 -0.10 0.02 0.02 -0.04 0.93 0.82 1c25A1 LEU 345 HD23 -0.31 -0.00 -0.10 -0.04 0.89 0.44 1c25A1 PHE 346 H -0.21 -0.01 -0.11 -0.55 8.34 7.46 1c25A1 PHE 346 HA -0.25 0.16 0.63 -0.75 4.62 4.41 1c25A1 PHE 346 HB2 -0.39 0.01 -0.15 -0.04 3.15 2.57 1c25A1 PHE 346 HB3 -0.18 -0.02 0.02 -0.04 3.06 2.85 1c25A1 PHE 346 HD2 -0.98 0.05 -0.27 -0.04 7.28 6.05 1c25A1 PHE 346 HE2 -0.35 0.02 -0.16 -0.04 7.38 6.84 1c25A1 PHE 346 HZ -0.20 0.04 -0.14 -0.04 7.32 6.99 1c25A1 HIS 347 H 0.18 0.05 0.14 -0.55 8.41 8.24 1c25A1 HIS 347 HA 0.12 0.17 0.57 -0.75 4.63 4.73 1c25A1 HIS 347 HB2 0.07 -0.11 0.08 -0.04 3.26 3.27 1c25A1 HIS 347 HB3 0.07 0.04 -0.00 -0.04 3.20 3.26 1c25A1 HIS 347 HD2 0.08 0.03 0.01 -0.04 6.97 7.03 1c25A1 HIS 347 HE1 0.12 0.01 -0.01 -0.04 7.75 7.83 1c25A1 THR 348 H 0.17 0.20 0.19 -0.55 8.28 8.29 1c25A1 THR 348 HA 0.15 0.21 1.17 -0.75 4.39 5.16 1c25A1 THR 348 HB 0.12 0.02 0.09 -0.04 4.32 4.51 1c25A1 THR 348 HG23 0.15 0.03 -0.23 -0.04 1.22 1.13 1c25A1 VAL 349 H 0.14 0.37 0.16 -0.55 8.24 8.35 1c25A1 VAL 349 HA 0.05 0.18 0.88 -0.75 4.13 4.48 1c25A1 VAL 349 HB 0.08 -0.03 -0.11 -0.04 2.12 2.01 1c25A1 VAL 349 HG13 0.00 0.05 0.06 -0.04 0.97 1.04 1c25A1 VAL 349 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.86 1c25A1 ALA 350 H -0.01 0.08 0.15 -0.55 8.40 8.09 1c25A1 ALA 350 HA -0.03 0.13 0.46 -0.75 4.34 4.14 1c25A1 ALA 350 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 1c25A1 GLY 351 H -0.23 0.33 0.17 -0.55 8.43 8.15 1c25A1 GLY 351 HA2 -0.51 0.13 0.61 -0.51 4.01 3.73 1c25A1 GLY 351 HA3 -1.73 0.01 0.26 -0.51 4.01 2.04 1c25A1 LYS 352 H -0.38 0.12 0.13 -0.55 8.42 7.74 1c25A1 LYS 352 HA -0.18 0.12 0.34 -0.75 4.32 3.85 1c25A1 LYS 352 HB2 -0.16 0.02 0.14 -0.04 1.87 1.83 1c25A1 LYS 352 HB3 -0.31 -0.06 0.14 -0.04 1.79 1.51 1c25A1 LYS 352 HG2 -0.44 0.02 -0.14 -0.04 1.46 0.85 1c25A1 LYS 352 HG3 -0.17 0.04 0.06 -0.04 1.46 1.35 1c25A1 LYS 352 HD2 -0.09 0.02 0.03 -0.04 1.69 1.60 1c25A1 LYS 352 HD3 -0.27 -0.08 0.02 -0.04 1.68 1.31 1c25A1 LYS 352 HE2 -0.14 0.01 -0.03 -0.04 2.99 2.79 1c25A1 LYS 352 HE3 -0.07 0.05 0.01 -0.04 2.99 2.94 1c25A1 HIS 353 H 0.11 0.08 -0.15 -0.55 8.41 7.91 1c25A1 HIS 353 HA 0.07 0.18 0.89 -0.75 4.63 5.02 1c25A1 HIS 353 HB2 0.24 -0.00 0.16 -0.04 3.26 3.61 1c25A1 HIS 353 HB3 0.09 0.02 0.04 -0.04 3.20 3.31 1c25A1 HIS 353 HD2 0.05 0.08 -0.03 -0.04 6.97 7.03 1c25A1 HIS 353 HE1 0.09 -0.17 0.04 -0.04 7.75 7.67 1c25A1 GLN 354 H 0.07 0.26 0.10 -0.55 8.47 8.36 1c25A1 GLN 354 HA 0.08 0.12 0.29 -0.75 4.36 4.08 1c25A1 GLN 354 HB2 0.05 0.01 0.03 -0.04 2.15 2.20 1c25A1 GLN 354 HB3 0.04 0.04 0.14 -0.04 2.02 2.19 1c25A1 GLN 354 HG2 0.02 -0.01 0.14 -0.04 2.40 2.51 1c25A1 GLN 354 HG3 0.01 0.00 0.06 -0.04 2.39 2.43 1c25A1 GLN 354 HE21 -0.05 -0.04 0.02 -0.04 6.97 6.86 1c25A1 GLN 354 HE22 -0.03 -0.02 0.08 -0.04 7.69 7.68 1c25A1 ASP 355 H 0.13 -0.05 -0.53 -0.55 8.40 7.41 1c25A1 ASP 355 HA 0.06 0.20 0.66 -0.75 4.63 4.81 1c25A1 ASP 355 HB2 0.05 0.05 0.11 -0.04 2.71 2.87 1c25A1 ASP 355 HB3 0.06 -0.04 0.02 -0.04 2.70 2.70 1c25A1 LEU 356 H 0.17 0.45 -0.16 -0.55 8.37 8.29 1c25A1 LEU 356 HA -0.00 0.21 0.89 -0.75 4.35 4.69 1c25A1 LEU 356 HB2 0.15 0.01 0.00 -0.04 1.64 1.76 1c25A1 LEU 356 HB3 -0.12 -0.00 -0.03 -0.04 1.64 1.45 1c25A1 LEU 356 HG 0.03 -0.10 -0.19 -0.04 1.64 1.34 1c25A1 LEU 356 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.75 1c25A1 LEU 356 HD23 -0.07 0.06 -0.10 -0.04 0.89 0.74 1c25A1 LYS 357 H -0.10 0.19 0.16 -0.55 8.42 8.12 1c25A1 LYS 357 HA 0.05 0.17 0.81 -0.75 4.32 4.60 1c25A1 LYS 357 HB2 -0.34 0.13 0.26 -0.04 1.87 1.88 1c25A1 LYS 357 HB3 -0.10 0.01 -0.00 -0.04 1.79 1.65 1c25A1 LYS 357 HG2 -0.43 -0.01 -0.04 -0.04 1.46 0.93 1c25A1 LYS 357 HG3 -1.73 0.00 -0.00 -0.04 1.46 -0.31 1c25A1 LYS 357 HD2 -0.29 -0.01 -0.03 -0.04 1.69 1.32 1c25A1 LYS 357 HD3 -0.11 0.04 -0.13 -0.04 1.68 1.44 1c25A1 LYS 357 HE2 -0.28 0.06 -0.07 -0.04 2.99 2.65 1c25A1 LYS 357 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 1c25A1 TYR 358 H 0.32 0.31 0.23 -0.55 8.29 8.60 1c25A1 TYR 358 HA 0.15 0.19 1.05 -0.75 4.56 5.21 1c25A1 TYR 358 HB2 0.07 0.37 0.05 -0.04 3.06 3.51 1c25A1 TYR 358 HB3 0.08 -0.08 0.04 -0.04 2.98 2.99 1c25A1 TYR 358 HD2 0.08 0.09 -0.15 -0.04 7.15 7.13 1c25A1 TYR 358 HE2 0.11 0.18 -0.03 -0.04 6.85 7.06 1c25A1 ILE 359 H 0.19 0.50 0.42 -0.55 8.25 8.81 1c25A1 ILE 359 HA 0.12 0.22 0.96 -0.75 4.18 4.72 1c25A1 ILE 359 HB -0.03 -0.05 0.09 -0.04 1.89 1.87 1c25A1 ILE 359 HG12 0.09 -0.02 -0.15 -0.04 1.49 1.37 1c25A1 ILE 359 HG13 0.05 -0.01 -0.24 -0.04 1.21 0.96 1c25A1 ILE 359 HG23 -0.04 0.07 -0.20 -0.04 0.93 0.71 1c25A1 ILE 359 HD13 -0.06 -0.00 -0.18 -0.04 0.88 0.60 1c25A1 SER 360 H 0.05 0.15 0.16 -0.55 8.46 8.28 1c25A1 SER 360 HA 0.07 0.25 0.66 -0.75 4.49 4.72 1c25A1 SER 360 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1c25A1 SER 360 HB3 0.04 0.09 0.09 -0.04 3.93 4.10 1c25A1 PRO 361 HA 0.21 0.11 0.48 -0.51 4.44 4.73 1c25A1 PRO 361 HB2 -0.09 0.10 -0.07 -0.04 2.28 2.18 1c25A1 PRO 361 HB3 0.18 0.04 0.00 -0.04 2.02 2.20 1c25A1 PRO 361 HG2 -0.02 0.02 0.05 -0.04 2.03 2.03 1c25A1 PRO 361 HG3 0.02 0.07 -0.07 -0.04 2.03 2.01 1c25A1 PRO 361 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1c25A1 PRO 361 HD3 0.08 0.42 0.13 -0.04 3.65 4.23 1c25A1 GLU 362 H -0.03 0.11 -0.18 -0.55 8.60 7.97 1c25A1 GLU 362 HA -0.11 0.15 0.33 -0.75 4.29 3.91 1c25A1 GLU 362 HB2 -0.03 -0.08 0.05 -0.04 2.09 1.98 1c25A1 GLU 362 HB3 -0.05 0.08 -0.05 -0.04 1.99 1.93 1c25A1 GLU 362 HG2 -0.05 0.06 -0.01 -0.04 2.34 2.31 1c25A1 GLU 362 HG3 -0.08 0.07 -0.02 -0.04 2.34 2.28 1c25A1 ILE 363 H -0.02 0.02 -0.23 -0.55 8.25 7.47 1c25A1 ILE 363 HA -0.05 0.10 0.40 -0.75 4.18 3.87 1c25A1 ILE 363 HB -0.06 0.02 0.13 -0.04 1.89 1.93 1c25A1 ILE 363 HG12 0.01 -0.12 0.06 -0.04 1.49 1.40 1c25A1 ILE 363 HG13 0.06 0.20 0.09 -0.04 1.21 1.52 1c25A1 ILE 363 HG23 -0.29 0.04 -0.10 -0.04 0.93 0.54 1c25A1 ILE 363 HD13 0.09 0.01 0.01 -0.04 0.88 0.95 1c25A1 MET 364 H -0.04 0.46 -0.26 -0.55 8.47 8.09 1c25A1 MET 364 HA -0.10 0.00 0.23 -0.75 4.52 3.90 1c25A1 MET 364 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.10 1c25A1 MET 364 HB3 0.16 0.10 0.10 -0.04 2.03 2.35 1c25A1 MET 364 HG2 -0.35 -0.04 -0.12 -0.04 2.63 2.08 1c25A1 MET 364 HG3 0.03 0.06 -0.32 -0.04 2.56 2.29 1c25A1 MET 364 HE3 0.15 0.01 -0.10 -0.04 2.10 2.11 1c25A1 ALA 365 H -0.06 0.57 -0.23 -0.55 8.40 8.14 1c25A1 ALA 365 HA -0.27 0.05 0.48 -0.75 4.34 3.86 1c25A1 ALA 365 HB3 -0.56 0.02 0.07 -0.04 1.41 0.91 1c25A1 SER 366 H -0.09 0.47 -0.23 -0.55 8.46 8.07 1c25A1 SER 366 HA -0.03 0.06 0.34 -0.75 4.49 4.11 1c25A1 SER 366 HB2 -0.07 -0.04 0.06 -0.04 3.95 3.87 1c25A1 SER 366 HB3 -0.05 0.05 0.11 -0.04 3.93 4.01 1c25A1 VAL 367 H -0.14 0.47 -0.20 -0.55 8.24 7.81 1c25A1 VAL 367 HA -0.03 -0.09 0.32 -0.75 4.13 3.58 1c25A1 VAL 367 HB -0.34 0.17 0.05 -0.04 2.12 1.95 1c25A1 VAL 367 HG13 -0.88 -0.01 -0.16 -0.04 0.97 -0.11 1c25A1 VAL 367 HG23 -0.73 0.05 -0.07 -0.04 0.95 0.17 1c25A1 LEU 368 H -0.03 0.38 -0.24 -0.55 8.37 7.93 1c25A1 LEU 368 HA 0.06 0.06 0.39 -0.75 4.35 4.10 1c25A1 LEU 368 HB2 0.18 0.12 0.15 -0.04 1.64 2.05 1c25A1 LEU 368 HB3 0.29 -0.00 0.05 -0.04 1.64 1.93 1c25A1 LEU 368 HG 0.12 0.13 0.06 -0.04 1.64 1.91 1c25A1 LEU 368 HD13 0.27 -0.03 -0.02 -0.04 0.93 1.11 1c25A1 LEU 368 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.03 1c25A1 ASN 369 H 0.05 0.27 -0.42 -0.55 8.53 7.90 1c25A1 ASN 369 HA 0.07 0.07 0.56 -0.75 4.76 4.72 1c25A1 ASN 369 HB2 0.01 0.07 0.14 -0.04 2.88 3.06 1c25A1 ASN 369 HB3 0.02 -0.06 0.10 -0.04 2.79 2.80 1c25A1 ASN 369 HD21 0.18 -0.07 -0.13 -0.04 7.03 6.96 1c25A1 ASN 369 HD22 0.04 -0.09 -0.12 -0.04 7.74 7.53 1c25A1 GLY 370 H -0.01 0.35 -0.62 -0.55 8.43 7.61 1c25A1 GLY 370 HA2 -0.00 0.04 0.25 -0.51 4.01 3.78 1c25A1 GLY 370 HA3 -0.01 0.15 0.55 -0.51 4.01 4.18 1c25A1 LYS 371 H -0.09 0.48 0.01 -0.55 8.42 8.27 1c25A1 LYS 371 HA -0.21 0.07 0.18 -0.75 4.32 3.60 1c25A1 LYS 371 HB2 -0.22 0.07 0.02 -0.04 1.87 1.70 1c25A1 LYS 371 HB3 -0.33 -0.08 -0.15 -0.04 1.79 1.20 1c25A1 LYS 371 HG2 -1.70 -0.01 -0.24 -0.04 1.46 -0.52 1c25A1 LYS 371 HG3 -0.49 0.01 0.03 -0.04 1.46 0.97 1c25A1 LYS 371 HD2 -0.19 0.01 -0.03 -0.04 1.69 1.43 1c25A1 LYS 371 HD3 -0.22 -0.05 -0.09 -0.04 1.68 1.28 1c25A1 LYS 371 HE2 -0.22 0.01 -0.06 -0.04 2.99 2.68 1c25A1 LYS 371 HE3 -0.23 0.02 -0.03 -0.04 2.99 2.71 1c25A1 PHE 372 H 0.06 0.13 -0.26 -0.55 8.34 7.71 1c25A1 PHE 372 HA 0.03 0.23 0.91 -0.75 4.62 5.03 1c25A1 PHE 372 HB2 0.07 0.02 -0.02 -0.04 3.15 3.18 1c25A1 PHE 372 HB3 0.08 -0.04 0.12 -0.04 3.06 3.18 1c25A1 PHE 372 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.17 1c25A1 PHE 372 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.24 1c25A1 PHE 372 HZ 0.10 -0.01 -0.06 -0.04 7.32 7.31 1c25A1 ALA 373 H 0.03 0.60 -0.18 -0.55 8.40 8.30 1c25A1 ALA 373 HA 0.07 0.06 0.26 -0.75 4.34 3.97 1c25A1 ALA 373 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 1c25A1 ASN 374 H 0.06 0.04 -0.45 -0.55 8.53 7.63 1c25A1 ASN 374 HA 0.04 0.17 0.57 -0.75 4.76 4.79 1c25A1 ASN 374 HB2 0.03 0.01 0.05 -0.04 2.88 2.93 1c25A1 ASN 374 HB3 0.03 -0.02 0.02 -0.04 2.79 2.78 1c25A1 ASN 374 HD21 0.05 -0.02 -0.07 -0.04 7.03 6.96 1c25A1 ASN 374 HD22 0.04 0.00 -0.09 -0.04 7.74 7.64 1c25A1 LEU 375 H 0.13 0.30 -0.09 -0.55 8.37 8.17 1c25A1 LEU 375 HA 0.06 0.19 0.82 -0.75 4.35 4.67 1c25A1 LEU 375 HB2 0.18 0.02 0.08 -0.04 1.64 1.88 1c25A1 LEU 375 HB3 0.06 -0.04 0.10 -0.04 1.64 1.73 1c25A1 LEU 375 HG 0.15 -0.07 -0.03 -0.04 1.64 1.65 1c25A1 LEU 375 HD13 0.21 -0.01 0.01 -0.04 0.93 1.09 1c25A1 LEU 375 HD23 0.06 0.03 -0.09 -0.04 0.89 0.85 1c25A1 ILE 376 H 0.10 0.34 -0.15 -0.55 8.25 7.99 1c25A1 ILE 376 HA 0.06 0.08 0.97 -0.75 4.18 4.53 1c25A1 ILE 376 HB 0.10 0.02 -0.09 -0.04 1.89 1.87 1c25A1 ILE 376 HG12 0.06 -0.00 -0.18 -0.04 1.49 1.32 1c25A1 ILE 376 HG13 0.13 0.02 -0.15 -0.04 1.21 1.17 1c25A1 ILE 376 HG23 0.18 -0.01 -0.33 -0.04 0.93 0.73 1c25A1 ILE 376 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 1c25A1 LYS 377 H 0.06 0.57 0.14 -0.55 8.42 8.63 1c25A1 LYS 377 HA 0.05 0.09 0.49 -0.75 4.32 4.20 1c25A1 LYS 377 HB2 0.03 -0.04 -0.17 -0.04 1.87 1.64 1c25A1 LYS 377 HB3 0.04 -0.00 -0.17 -0.04 1.79 1.61 1c25A1 LYS 377 HG2 0.01 0.17 -0.09 -0.04 1.46 1.51 1c25A1 LYS 377 HG3 0.03 -0.08 -0.21 -0.04 1.46 1.16 1c25A1 LYS 377 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1c25A1 LYS 377 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1c25A1 LYS 377 HE2 0.01 0.03 0.01 -0.04 2.99 3.01 1c25A1 LYS 377 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 1c25A1 GLU 378 H 0.10 0.38 0.15 -0.55 8.60 8.68 1c25A1 GLU 378 HA 0.12 0.11 0.62 -0.75 4.29 4.39 1c25A1 GLU 378 HB2 0.06 0.13 -0.13 -0.04 2.09 2.12 1c25A1 GLU 378 HB3 0.07 -0.05 -0.06 -0.04 1.99 1.92 1c25A1 GLU 378 HG2 0.07 0.00 -0.13 -0.04 2.34 2.24 1c25A1 GLU 378 HG3 0.09 -0.04 -0.45 -0.04 2.34 1.90 1c25A1 PHE 379 H 0.23 0.27 0.07 -0.55 8.34 8.36 1c25A1 PHE 379 HA 0.09 0.16 0.85 -0.75 4.62 4.96 1c25A1 PHE 379 HB2 0.11 -0.00 -0.11 -0.04 3.15 3.11 1c25A1 PHE 379 HB3 0.09 0.03 0.06 -0.04 3.06 3.20 1c25A1 PHE 379 HD2 0.13 0.04 -0.11 -0.04 7.28 7.29 1c25A1 PHE 379 HE2 0.22 -0.02 -0.18 -0.04 7.38 7.36 1c25A1 PHE 379 HZ 0.03 -0.08 -0.15 -0.04 7.32 7.08 1c25A1 VAL 380 H -0.24 0.78 0.32 -0.55 8.24 8.55 1c25A1 VAL 380 HA -0.09 0.23 0.98 -0.75 4.13 4.49 1c25A1 VAL 380 HB -0.20 -0.10 0.14 -0.04 2.12 1.91 1c25A1 VAL 380 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1c25A1 VAL 380 HG23 0.01 0.05 -0.18 -0.04 0.95 0.78 1c25A1 ILE 381 H -0.15 0.35 0.11 -0.55 8.25 8.01 1c25A1 ILE 381 HA -0.29 0.16 0.95 -0.75 4.18 4.25 1c25A1 ILE 381 HB -0.03 -0.02 0.02 -0.04 1.89 1.82 1c25A1 ILE 381 HG12 -0.37 -0.03 -0.20 -0.04 1.49 0.84 1c25A1 ILE 381 HG13 -0.31 0.01 -0.38 -0.04 1.21 0.48 1c25A1 ILE 381 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.72 1c25A1 ILE 381 HD13 0.14 0.02 -0.18 -0.04 0.88 0.82 1c25A1 ILE 382 H -0.29 0.88 0.31 -0.55 8.25 8.61 1c25A1 ILE 382 HA -0.20 0.26 0.97 -0.75 4.18 4.46 1c25A1 ILE 382 HB -0.44 -0.05 0.20 -0.04 1.89 1.55 1c25A1 ILE 382 HG12 -0.48 0.00 -0.22 -0.04 1.49 0.76 1c25A1 ILE 382 HG13 -0.35 -0.02 -0.09 -0.04 1.21 0.72 1c25A1 ILE 382 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1c25A1 ILE 382 HD13 -0.09 0.04 -0.12 -0.04 0.88 0.66 1c25A1 ASP 383 H -0.20 0.90 0.29 -0.55 8.40 8.84 1c25A1 ASP 383 HA -0.72 0.07 0.79 -0.75 4.63 4.00 1c25A1 ASP 383 HB2 0.03 0.03 -0.04 -0.04 2.71 2.69 1c25A1 ASP 383 HB3 -0.16 0.05 0.00 -0.04 2.70 2.55 1c25A1 CYS 384 H -0.28 0.68 0.40 -0.55 8.50 8.76 1c25A1 CYS 384 HA -0.11 0.28 0.45 -0.75 4.58 4.45 1c25A1 CYS 384 HB2 -0.07 -0.19 -0.01 -0.04 2.97 2.65 1c25A1 CYS 384 HB3 -0.10 0.00 0.13 -0.04 2.97 2.96 1c25A1 ARG 385 H -0.09 0.07 -0.27 -0.55 8.46 7.62 1c25A1 ARG 385 HA 0.02 0.03 0.59 -0.75 4.34 4.23 1c25A1 ARG 385 HB2 0.03 0.09 -0.02 -0.04 1.90 1.96 1c25A1 ARG 385 HB3 0.07 -0.02 0.13 -0.04 1.80 1.94 1c25A1 ARG 385 HG2 0.05 -0.10 -0.09 -0.04 1.67 1.49 1c25A1 ARG 385 HG3 0.02 -0.14 -0.10 -0.04 1.67 1.41 1c25A1 ARG 385 HD2 0.09 0.04 -0.06 -0.04 3.22 3.25 1c25A1 ARG 385 HD3 0.15 0.08 -0.15 -0.04 3.22 3.25 1c25A1 TYR 386 H 0.12 0.06 0.18 -0.55 8.29 8.11 1c25A1 TYR 386 HA -0.62 0.17 0.53 -0.75 4.56 3.89 1c25A1 TYR 386 HB2 -0.06 -0.05 0.19 -0.04 3.06 3.09 1c25A1 TYR 386 HB3 -0.11 -0.03 0.07 -0.04 2.98 2.87 1c25A1 TYR 386 HD2 -0.13 -0.03 0.11 -0.04 7.15 7.06 1c25A1 TYR 386 HE2 0.05 0.01 0.05 -0.04 6.85 6.92 1c25A1 PRO 387 HA 0.02 0.11 0.33 -0.51 4.44 4.39 1c25A1 PRO 387 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 1c25A1 PRO 387 HB3 0.01 0.10 0.08 -0.04 2.02 2.17 1c25A1 PRO 387 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 1c25A1 PRO 387 HG3 -0.10 0.08 0.10 -0.04 2.03 2.07 1c25A1 PRO 387 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1c25A1 PRO 387 HD3 -0.32 0.16 0.26 -0.04 3.65 3.71 1c25A1 TYR 388 H 0.19 0.05 -0.30 -0.55 8.29 7.68 1c25A1 TYR 388 HA 0.02 0.13 0.35 -0.75 4.56 4.31 1c25A1 TYR 388 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.03 1c25A1 TYR 388 HB3 -0.03 -0.06 -0.00 -0.04 2.98 2.84 1c25A1 TYR 388 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.95 1c25A1 TYR 388 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.79 1c25A1 GLU 389 H 0.14 0.10 -0.25 -0.55 8.60 8.04 1c25A1 GLU 389 HA -0.04 0.44 0.51 -0.75 4.29 4.45 1c25A1 GLU 389 HB2 0.07 -0.07 0.08 -0.04 2.09 2.14 1c25A1 GLU 389 HB3 0.04 0.03 0.04 -0.04 1.99 2.07 1c25A1 GLU 389 HG2 0.10 0.07 0.04 -0.04 2.34 2.51 1c25A1 GLU 389 HG3 0.18 -0.07 0.14 -0.04 2.34 2.54 1c25A1 TYR 390 H 0.12 0.37 -0.13 -0.55 8.29 8.11 1c25A1 TYR 390 HA -0.11 0.06 0.19 -0.75 4.56 3.95 1c25A1 TYR 390 HB2 -0.12 -0.12 -0.10 -0.04 3.06 2.69 1c25A1 TYR 390 HB3 -0.10 0.01 -0.00 -0.04 2.98 2.86 1c25A1 TYR 390 HD2 -0.16 -0.04 -0.13 -0.04 7.15 6.78 1c25A1 TYR 390 HE2 -0.34 0.02 -0.20 -0.04 6.85 6.28 1c25A1 GLU 391 H 0.05 0.54 -0.30 -0.55 8.60 8.35 1c25A1 GLU 391 HA -0.13 0.02 0.35 -0.75 4.29 3.78 1c25A1 GLU 391 HB2 0.03 0.02 0.09 -0.04 2.09 2.20 1c25A1 GLU 391 HB3 -0.14 0.06 0.03 -0.04 1.99 1.91 1c25A1 GLU 391 HG2 -0.05 0.03 -0.00 -0.04 2.34 2.28 1c25A1 GLU 391 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1c25A1 GLY 392 H -0.19 0.40 -0.37 -0.55 8.43 7.72 1c25A1 GLY 392 HA2 -0.15 -0.01 0.41 -0.51 4.01 3.74 1c25A1 GLY 392 HA3 -0.20 -0.06 0.30 -0.51 4.01 3.54 1c25A1 GLY 393 H -0.15 0.39 -0.59 -0.55 8.43 7.53 1c25A1 GLY 393 HA2 -0.13 0.07 0.12 -0.51 4.01 3.56 1c25A1 GLY 393 HA3 -0.01 0.34 0.64 -0.51 4.01 4.47 1c25A1 HIS 394 H -0.52 0.61 0.11 -0.55 8.41 8.06 1c25A1 HIS 394 HA -0.53 0.02 0.72 -0.75 4.63 4.09 1c25A1 HIS 394 HB2 -0.02 -0.14 0.02 -0.04 3.26 3.08 1c25A1 HIS 394 HB3 -0.48 0.00 -0.04 -0.04 3.20 2.64 1c25A1 HIS 394 HD2 0.01 0.18 -0.16 -0.04 6.97 6.95 1c25A1 HIS 394 HE1 -0.31 -0.08 -0.00 -0.04 7.75 7.31 1c25A1 ILE 395 H 0.28 -0.00 0.06 -0.55 8.25 8.04 1c25A1 ILE 395 HA 0.25 0.12 0.30 -0.75 4.18 4.09 1c25A1 ILE 395 HB 0.07 -0.10 0.02 -0.04 1.89 1.85 1c25A1 ILE 395 HG12 -0.45 0.08 -0.10 -0.04 1.49 0.98 1c25A1 ILE 395 HG13 0.08 -0.09 -0.00 -0.04 1.21 1.15 1c25A1 ILE 395 HG23 -0.09 0.07 -0.11 -0.04 0.93 0.75 1c25A1 ILE 395 HD13 -0.82 -0.01 -0.13 -0.04 0.88 -0.12 1c25A1 LYS 396 H 0.19 0.66 0.39 -0.55 8.42 9.10 1c25A1 LYS 396 HA 0.09 0.00 0.47 -0.75 4.32 4.13 1c25A1 LYS 396 HB2 0.16 0.10 0.21 -0.04 1.87 2.30 1c25A1 LYS 396 HB3 0.11 -0.03 -0.02 -0.04 1.79 1.81 1c25A1 LYS 396 HG2 0.04 -0.07 -0.04 -0.04 1.46 1.35 1c25A1 LYS 396 HG3 0.06 -0.02 -0.30 -0.04 1.46 1.15 1c25A1 LYS 396 HD2 0.10 0.03 -0.12 -0.04 1.69 1.66 1c25A1 LYS 396 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.59 1c25A1 LYS 396 HE2 0.01 -0.11 -0.07 -0.04 2.99 2.78 1c25A1 LYS 396 HE3 0.03 0.24 -0.29 -0.04 2.99 2.93 1c25A1 GLY 397 H 0.18 0.15 0.19 -0.55 8.43 8.39 1c25A1 GLY 397 HA2 0.13 -0.01 0.36 -0.51 4.01 3.98 1c25A1 GLY 397 HA3 0.14 0.13 0.61 -0.51 4.01 4.38 1c25A1 ALA 398 H 0.22 0.52 -0.38 -0.55 8.40 8.21 1c25A1 ALA 398 HA 0.04 0.08 0.52 -0.75 4.34 4.23 1c25A1 ALA 398 HB3 0.20 -0.04 -0.04 -0.04 1.41 1.49 1c25A1 VAL 399 H -0.09 0.68 0.44 -0.55 8.24 8.71 1c25A1 VAL 399 HA -0.23 0.13 0.77 -0.75 4.13 4.05 1c25A1 VAL 399 HB -0.26 -0.02 0.19 -0.04 2.12 1.98 1c25A1 VAL 399 HG13 -0.89 -0.01 -0.14 -0.04 0.97 -0.10 1c25A1 VAL 399 HG23 -0.07 0.05 0.00 -0.04 0.95 0.88 1c25A1 ASN 400 H -0.66 0.20 0.10 -0.55 8.53 7.63 1c25A1 ASN 400 HA -0.52 0.32 0.83 -0.75 4.76 4.64 1c25A1 ASN 400 HB2 -2.47 0.04 0.04 -0.04 2.88 0.45 1c25A1 ASN 400 HB3 -0.79 -0.01 0.19 -0.04 2.79 2.14 1c25A1 ASN 400 HD21 -0.18 0.49 -0.22 -0.04 7.03 7.08 1c25A1 ASN 400 HD22 -0.34 0.31 0.00 -0.04 7.74 7.67 1c25A1 LEU 401 H -0.24 0.55 0.02 -0.55 8.37 8.14 1c25A1 LEU 401 HA -0.18 0.08 0.69 -0.75 4.35 4.19 1c25A1 LEU 401 HB2 -0.10 -0.01 0.06 -0.04 1.64 1.54 1c25A1 LEU 401 HB3 -0.09 -0.08 -0.10 -0.04 1.64 1.33 1c25A1 LEU 401 HG -0.35 0.00 -0.44 -0.04 1.64 0.82 1c25A1 LEU 401 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1c25A1 LEU 401 HD23 -0.44 0.10 -0.14 -0.04 0.89 0.37 1c25A1 HIS 402 H -0.05 0.14 -0.04 -0.55 8.41 7.92 1c25A1 HIS 402 HA -0.19 0.19 0.62 -0.75 4.63 4.50 1c25A1 HIS 402 HB2 -0.20 0.21 -0.02 -0.04 3.26 3.21 1c25A1 HIS 402 HB3 -0.17 -0.08 0.08 -0.04 3.20 3.00 1c25A1 HIS 402 HD2 -0.19 -0.02 -0.09 -0.04 6.97 6.63 1c25A1 HIS 402 HE1 -0.90 -0.09 0.03 -0.04 7.75 6.74 1c25A1 MET 403 H -0.08 0.06 0.02 -0.55 8.47 7.92 1c25A1 MET 403 HA -0.26 0.24 0.83 -0.75 4.52 4.58 1c25A1 MET 403 HB2 -0.07 -0.10 0.04 -0.04 2.15 1.98 1c25A1 MET 403 HB3 -0.10 -0.02 0.07 -0.04 2.03 1.93 1c25A1 MET 403 HG2 0.02 -0.02 -0.00 -0.04 2.63 2.58 1c25A1 MET 403 HG3 -0.01 0.07 0.01 -0.04 2.56 2.59 1c25A1 MET 403 HE3 0.11 0.01 -0.01 -0.04 2.10 2.17 1c25A1 GLU 404 H -0.23 0.23 0.16 -0.55 8.60 8.21 1c25A1 GLU 404 HA -0.35 0.12 0.29 -0.75 4.29 3.60 1c25A1 GLU 404 HB2 -0.35 0.02 0.05 -0.04 2.09 1.78 1c25A1 GLU 404 HB3 -1.03 0.08 0.06 -0.04 1.99 1.06 1c25A1 GLU 404 HG2 -0.32 -0.02 0.11 -0.04 2.34 2.07 1c25A1 GLU 404 HG3 -0.26 0.01 0.11 -0.04 2.34 2.16 1c25A1 GLU 405 H -0.12 0.07 -0.20 -0.55 8.60 7.80 1c25A1 GLU 405 HA -0.02 0.14 0.39 -0.75 4.29 4.04 1c25A1 GLU 405 HB2 -0.01 0.09 0.01 -0.04 2.09 2.14 1c25A1 GLU 405 HB3 -0.04 0.04 0.07 -0.04 1.99 2.02 1c25A1 GLU 405 HG2 -0.07 -0.17 -0.02 -0.04 2.34 2.05 1c25A1 GLU 405 HG3 -0.04 0.05 -0.14 -0.04 2.34 2.17 1c25A1 GLU 406 H -0.06 0.17 -0.34 -0.55 8.60 7.82 1c25A1 GLU 406 HA -0.00 0.12 0.48 -0.75 4.29 4.14 1c25A1 GLU 406 HB2 -0.07 0.06 0.09 -0.04 2.09 2.14 1c25A1 GLU 406 HB3 -0.07 0.10 0.03 -0.04 1.99 2.01 1c25A1 GLU 406 HG2 -0.04 0.10 0.03 -0.04 2.34 2.40 1c25A1 GLU 406 HG3 -0.04 -0.10 0.02 -0.04 2.34 2.18 1c25A1 VAL 407 H -0.03 0.36 -0.17 -0.55 8.24 7.84 1c25A1 VAL 407 HA 0.09 0.03 0.39 -0.75 4.13 3.90 1c25A1 VAL 407 HB 0.03 0.14 0.12 -0.04 2.12 2.38 1c25A1 VAL 407 HG13 0.18 0.00 -0.07 -0.04 0.97 1.04 1c25A1 VAL 407 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.82 1c25A1 GLU 408 H 0.08 0.45 -0.22 -0.55 8.60 8.37 1c25A1 GLU 408 HA 0.15 0.01 0.28 -0.75 4.29 3.98 1c25A1 GLU 408 HB2 0.18 0.01 0.08 -0.04 2.09 2.31 1c25A1 GLU 408 HB3 0.07 0.12 0.17 -0.04 1.99 2.31 1c25A1 GLU 408 HG2 0.09 -0.04 -0.04 -0.04 2.34 2.30 1c25A1 GLU 408 HG3 0.07 0.05 -0.19 -0.04 2.34 2.23 1c25A1 ASP 409 H 0.06 0.44 -0.14 -0.55 8.40 8.21 1c25A1 ASP 409 HA 0.05 0.03 0.26 -0.75 4.63 4.22 1c25A1 ASP 409 HB2 0.06 0.01 0.18 -0.04 2.71 2.92 1c25A1 ASP 409 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 1c25A1 PHE 410 H 0.18 0.43 -0.30 -0.55 8.34 8.10 1c25A1 PHE 410 HA -0.01 0.08 0.44 -0.75 4.62 4.38 1c25A1 PHE 410 HB2 -0.04 0.01 0.08 -0.04 3.15 3.16 1c25A1 PHE 410 HB3 -0.04 -0.12 0.15 -0.04 3.06 3.01 1c25A1 PHE 410 HD2 -0.06 -0.04 -0.06 -0.04 7.28 7.08 1c25A1 PHE 410 HE2 -0.06 -0.02 -0.05 -0.04 7.38 7.22 1c25A1 PHE 410 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 1c25A1 LEU 411 H 0.12 0.29 0.10 -0.55 8.37 8.34 1c25A1 LEU 411 HA -0.24 0.17 0.56 -0.75 4.35 4.09 1c25A1 LEU 411 HB2 -0.04 0.01 0.15 -0.04 1.64 1.72 1c25A1 LEU 411 HB3 -0.47 0.01 -0.04 -0.04 1.64 1.09 1c25A1 LEU 411 HG 0.15 -0.06 -0.01 -0.04 1.64 1.68 1c25A1 LEU 411 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.64 1c25A1 LEU 411 HD23 -0.41 0.02 -0.07 -0.04 0.89 0.39 1c25A1 LEU 412 H 0.06 0.24 0.02 -0.55 8.37 8.14 1c25A1 LEU 412 HA 0.15 0.06 0.20 -0.75 4.35 4.01 1c25A1 LEU 412 HB2 0.07 0.07 0.09 -0.04 1.64 1.83 1c25A1 LEU 412 HB3 0.06 -0.00 0.01 -0.04 1.64 1.67 1c25A1 LEU 412 HG 0.08 -0.10 -0.05 -0.04 1.64 1.53 1c25A1 LEU 412 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 1c25A1 LEU 412 HD23 0.11 0.03 -0.13 -0.04 0.89 0.87 1c25A1 LYS 413 H 0.01 0.21 -0.51 -0.55 8.42 7.58 1c25A1 LYS 413 HA -0.00 0.05 0.57 -0.75 4.32 4.18 1c25A1 LYS 413 HB2 0.01 0.38 0.17 -0.04 1.87 2.40 1c25A1 LYS 413 HB3 -0.01 -0.05 -0.04 -0.04 1.79 1.66 1c25A1 LYS 413 HG2 0.02 -0.09 -0.00 -0.04 1.46 1.34 1c25A1 LYS 413 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1c25A1 LYS 413 HD2 0.03 0.02 -0.26 -0.04 1.69 1.44 1c25A1 LYS 413 HD3 0.04 0.12 -0.51 -0.04 1.68 1.29 1c25A1 LYS 413 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 1c25A1 LYS 413 HE3 0.04 -0.08 -0.16 -0.04 2.99 2.74 1c25A1 LYS 414 H -0.07 0.30 -0.27 -0.55 8.42 7.82 1c25A1 LYS 414 HA -0.08 0.15 0.93 -0.75 4.32 4.56 1c25A1 LYS 414 HB2 -0.09 -0.05 0.10 -0.04 1.87 1.79 1c25A1 LYS 414 HB3 -0.07 -0.07 0.01 -0.04 1.79 1.62 1c25A1 LYS 414 HG2 -0.20 0.26 0.22 -0.04 1.46 1.70 1c25A1 LYS 414 HG3 -0.23 -0.01 0.24 -0.04 1.46 1.41 1c25A1 LYS 414 HD2 -0.11 -0.06 0.04 -0.04 1.69 1.52 1c25A1 LYS 414 HD3 -0.10 -0.06 0.05 -0.04 1.68 1.53 1c25A1 LYS 414 HE2 -0.15 -0.09 0.02 -0.04 2.99 2.72 1c25A1 LYS 414 HE3 -0.83 0.06 0.05 -0.04 2.99 2.23 1c25A1 PRO 415 HA -0.20 0.22 0.73 -0.51 4.44 4.68 1c25A1 PRO 415 HB2 -1.34 -0.18 0.15 -0.04 2.28 0.87 1c25A1 PRO 415 HB3 -0.36 0.10 -0.06 -0.04 2.02 1.66 1c25A1 PRO 415 HG2 -0.44 -0.05 -0.06 -0.04 2.03 1.45 1c25A1 PRO 415 HG3 -0.26 0.14 -0.07 -0.04 2.03 1.79 1c25A1 PRO 415 HD2 -0.15 0.01 0.08 -0.04 3.68 3.58 1c25A1 PRO 415 HD3 -0.11 0.34 -0.58 -0.04 3.65 3.25 1c25A1 ILE 416 H -0.49 0.10 0.10 -0.55 8.25 7.42 1c25A1 ILE 416 HA -0.06 -0.00 0.44 -0.75 4.18 3.80 1c25A1 ILE 416 HB -0.10 0.08 0.10 -0.04 1.89 1.93 1c25A1 ILE 416 HG12 0.06 -0.00 0.04 -0.04 1.49 1.55 1c25A1 ILE 416 HG13 -0.30 -0.05 -0.14 -0.04 1.21 0.67 1c25A1 ILE 416 HG23 -0.03 0.01 -0.01 -0.04 0.93 0.87 1c25A1 ILE 416 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 1c25A1 VAL 417 H -0.07 0.15 0.22 -0.55 8.24 7.99 1c25A1 VAL 417 HA -0.04 -0.00 0.29 -0.75 4.13 3.63 1c25A1 VAL 417 HB -0.06 0.01 -0.46 -0.04 2.12 1.57 1c25A1 VAL 417 HG13 -0.02 0.05 -0.16 -0.04 0.97 0.80 1c25A1 VAL 417 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.89 1c25A1 PRO 418 HA -0.01 -0.00 0.69 -0.51 4.44 4.60 1c25A1 PRO 418 HB2 -0.00 0.03 0.12 -0.04 2.28 2.38 1c25A1 PRO 418 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 1c25A1 PRO 418 HG2 0.00 0.09 0.12 -0.04 2.03 2.19 1c25A1 PRO 418 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1c25A1 PRO 418 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 1c25A1 PRO 418 HD3 -0.01 0.07 0.11 -0.04 3.65 3.77 1c25A1 THR 419 H -0.02 0.32 0.24 -0.55 8.28 8.27 1c25A1 THR 419 HA -0.02 0.13 0.35 -0.75 4.39 4.10 1c25A1 THR 419 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 1c25A1 THR 419 HG23 -0.03 0.08 0.09 -0.04 1.22 1.32 1c25A1 ASP 420 H -0.01 0.02 -0.21 -0.55 8.40 7.65 1c25A1 ASP 420 HA -0.01 -0.02 0.25 -0.75 4.63 4.10 1c25A1 ASP 420 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 1c25A1 ASP 420 HB3 0.00 0.02 -0.15 -0.04 2.70 2.53 1c25A1 GLY 421 H -0.01 0.18 -0.46 -0.55 8.43 7.60 1c25A1 GLY 421 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.75 1c25A1 GLY 421 HA3 -0.01 0.09 0.67 -0.51 4.01 4.25 1c25A1 LYS 422 H -0.00 0.25 -0.13 -0.55 8.42 7.98 1c25A1 LYS 422 HA 0.01 0.15 0.74 -0.75 4.32 4.46 1c25A1 LYS 422 HB2 0.02 0.02 -0.09 -0.04 1.87 1.77 1c25A1 LYS 422 HB3 0.03 -0.08 -0.23 -0.04 1.79 1.47 1c25A1 LYS 422 HG2 0.02 0.07 -0.09 -0.04 1.46 1.43 1c25A1 LYS 422 HG3 0.02 -0.03 -0.16 -0.04 1.46 1.24 1c25A1 LYS 422 HD2 0.02 -0.06 -0.14 -0.04 1.69 1.47 1c25A1 LYS 422 HD3 0.04 0.03 -0.49 -0.04 1.68 1.22 1c25A1 LYS 422 HE2 0.03 0.20 0.01 -0.04 2.99 3.18 1c25A1 LYS 422 HE3 0.02 -0.12 -0.04 -0.04 2.99 2.81 1c25A1 ARG 423 H 0.01 0.73 0.39 -0.55 8.46 9.04 1c25A1 ARG 423 HA -0.02 0.17 0.67 -0.75 4.34 4.40 1c25A1 ARG 423 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.89 1c25A1 ARG 423 HB3 -0.04 -0.01 -0.14 -0.04 1.80 1.57 1c25A1 ARG 423 HG2 -0.07 -0.00 -0.06 -0.04 1.67 1.50 1c25A1 ARG 423 HG3 -0.04 0.10 0.03 -0.04 1.67 1.73 1c25A1 ARG 423 HD2 -0.11 -0.03 -0.06 -0.04 3.22 2.98 1c25A1 ARG 423 HD3 -0.14 -0.09 -0.05 -0.04 3.22 2.90 1c25A1 VAL 424 H -0.01 0.21 0.22 -0.55 8.24 8.11 1c25A1 VAL 424 HA 0.08 0.18 0.95 -0.75 4.13 4.58 1c25A1 VAL 424 HB 0.00 -0.00 0.24 -0.04 2.12 2.32 1c25A1 VAL 424 HG13 0.14 -0.00 -0.08 -0.04 0.97 0.98 1c25A1 VAL 424 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.91 1c25A1 ILE 425 H 0.16 0.68 0.33 -0.55 8.25 8.86 1c25A1 ILE 425 HA 0.10 0.28 0.91 -0.75 4.18 4.71 1c25A1 ILE 425 HB 0.44 0.01 0.05 -0.04 1.89 2.35 1c25A1 ILE 425 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.35 1c25A1 ILE 425 HG13 0.04 -0.03 -0.68 -0.04 1.21 0.49 1c25A1 ILE 425 HG23 0.43 -0.02 -0.22 -0.04 0.93 1.07 1c25A1 ILE 425 HD13 -0.22 -0.01 -0.15 -0.04 0.88 0.46 1c25A1 VAL 426 H 0.06 0.52 0.33 -0.55 8.24 8.59 1c25A1 VAL 426 HA -0.26 0.30 1.10 -0.75 4.13 4.52 1c25A1 VAL 426 HB -0.17 -0.05 0.09 -0.04 2.12 1.96 1c25A1 VAL 426 HG13 -0.80 -0.02 -0.15 -0.04 0.97 -0.04 1c25A1 VAL 426 HG23 -0.16 0.02 -0.20 -0.04 0.95 0.56 1c25A1 VAL 427 H -0.39 0.79 0.41 -0.55 8.24 8.51 1c25A1 VAL 427 HA 0.08 0.20 1.00 -0.75 4.13 4.66 1c25A1 VAL 427 HB -0.17 -0.02 0.08 -0.04 2.12 1.96 1c25A1 VAL 427 HG13 0.10 -0.03 -0.24 -0.04 0.97 0.76 1c25A1 VAL 427 HG23 0.11 0.01 -0.23 -0.04 0.95 0.81 1c25A1 PHE 428 H 0.22 0.70 0.46 -0.55 8.34 9.16 1c25A1 PHE 428 HA -0.05 0.31 1.10 -0.75 4.62 5.23 1c25A1 PHE 428 HB2 -0.04 -0.03 0.11 -0.04 3.15 3.15 1c25A1 PHE 428 HB3 -0.05 -0.06 0.05 -0.04 3.06 2.96 1c25A1 PHE 428 HD2 -0.06 0.06 -0.04 -0.04 7.28 7.21 1c25A1 PHE 428 HE2 -0.06 0.03 -0.09 -0.04 7.38 7.21 1c25A1 PHE 428 HZ -0.10 0.04 -0.08 -0.04 7.32 7.14 1c25A1 HIS 429 H -0.04 0.68 0.43 -0.55 8.41 8.93 1c25A1 HIS 429 HA 0.09 0.00 0.65 -0.75 4.63 4.61 1c25A1 HIS 429 HB2 0.08 -0.11 0.13 -0.04 3.26 3.32 1c25A1 HIS 429 HB3 0.05 0.06 -0.20 -0.04 3.20 3.07 1c25A1 HIS 429 HD2 -0.03 0.06 -0.25 -0.04 6.97 6.71 1c25A1 HIS 429 HE1 0.07 0.06 -0.03 -0.04 7.75 7.80 1c25A1 CYS 430 H 0.18 -0.02 0.07 -0.55 8.50 8.19 1c25A1 CYS 430 HA -0.04 0.22 0.86 -0.75 4.58 4.86 1c25A1 CYS 430 HB2 0.02 0.07 0.18 -0.04 2.97 3.20 1c25A1 CYS 430 HB3 -0.01 0.19 -0.10 -0.04 2.97 3.01 1c25A1 GLU 431 H 0.00 0.16 0.19 -0.55 8.60 8.41 1c25A1 GLU 431 HA -0.15 0.19 0.51 -0.75 4.29 4.09 1c25A1 GLU 431 HB2 -0.16 -0.09 0.26 -0.04 2.09 2.06 1c25A1 GLU 431 HB3 -1.01 0.15 0.08 -0.04 1.99 1.17 1c25A1 GLU 431 HG2 0.03 0.11 0.09 -0.04 2.34 2.54 1c25A1 GLU 431 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 1c25A1 PHE 432 H 0.02 0.03 0.07 -0.55 8.34 7.91 1c25A1 PHE 432 HA 0.12 0.38 0.54 -0.75 4.62 4.91 1c25A1 PHE 432 HB2 0.09 -0.03 0.04 -0.04 3.15 3.22 1c25A1 PHE 432 HB3 0.08 0.10 0.13 -0.04 3.06 3.32 1c25A1 PHE 432 HD2 0.09 0.02 0.01 -0.04 7.28 7.36 1c25A1 PHE 432 HE2 0.10 0.05 -0.01 -0.04 7.38 7.48 1c25A1 PHE 432 HZ 0.09 0.07 -0.02 -0.04 7.32 7.43 1c25A1 SER 433 H 0.15 -0.03 -0.34 -0.55 8.46 7.69 1c25A1 SER 433 HA 0.16 -0.18 0.27 -0.75 4.49 3.98 1c25A1 SER 433 HB2 0.21 -0.02 -0.05 -0.04 3.95 4.05 1c25A1 SER 433 HB3 0.20 0.07 0.14 -0.04 3.93 4.29 1c25A1 SER 434 H 0.18 0.01 -0.21 -0.55 8.46 7.90 1c25A1 SER 434 HA 0.21 0.14 0.78 -0.75 4.49 4.87 1c25A1 SER 434 HB2 0.21 -0.07 0.03 -0.04 3.95 4.09 1c25A1 SER 434 HB3 0.14 0.07 0.07 -0.04 3.93 4.17 1c25A1 GLU 435 H 0.20 0.24 0.03 -0.55 8.60 8.53 1c25A1 GLU 435 HA 0.08 0.08 0.40 -0.75 4.29 4.09 1c25A1 GLU 435 HB2 0.09 0.13 -0.27 -0.04 2.09 2.01 1c25A1 GLU 435 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 1c25A1 GLU 435 HG2 0.09 0.07 -0.08 -0.04 2.34 2.38 1c25A1 GLU 435 HG3 0.07 0.07 -0.01 -0.04 2.34 2.43 1c25A1 ARG 436 H 0.04 0.30 0.24 -0.55 8.46 8.49 1c25A1 ARG 436 HA -0.07 0.13 0.33 -0.75 4.34 3.98 1c25A1 ARG 436 HB2 -0.04 0.05 0.18 -0.04 1.90 2.05 1c25A1 ARG 436 HB3 -0.03 -0.13 0.12 -0.04 1.80 1.72 1c25A1 ARG 436 HG2 -0.14 -0.00 -0.04 -0.04 1.67 1.44 1c25A1 ARG 436 HG3 -0.17 0.00 0.11 -0.04 1.67 1.57 1c25A1 ARG 436 HD2 -0.13 -0.13 0.09 -0.04 3.22 3.01 1c25A1 ARG 436 HD3 -0.25 0.27 0.16 -0.04 3.22 3.37 1c25A1 GLY 437 H 0.02 -0.05 -0.33 -0.55 8.43 7.53 1c25A1 GLY 437 HA2 -0.01 0.14 0.20 -0.51 4.01 3.82 1c25A1 GLY 437 HA3 0.04 -0.04 0.04 -0.51 4.01 3.54 1c25A1 PRO 438 HA -0.17 0.11 0.39 -0.51 4.44 4.26 1c25A1 PRO 438 HB2 -0.19 0.08 0.00 -0.04 2.28 2.13 1c25A1 PRO 438 HB3 -0.26 0.08 0.03 -0.04 2.02 1.83 1c25A1 PRO 438 HG2 0.29 -0.07 0.01 -0.04 2.03 2.22 1c25A1 PRO 438 HG3 0.12 0.14 -0.05 -0.04 2.03 2.19 1c25A1 PRO 438 HD2 0.05 -0.06 -0.44 -0.04 3.68 3.19 1c25A1 PRO 438 HD3 0.08 0.01 -0.30 -0.04 3.65 3.40 1c25A1 ARG 439 H -0.11 0.50 -0.33 -0.55 8.46 7.97 1c25A1 ARG 439 HA -0.12 0.04 0.39 -0.75 4.34 3.89 1c25A1 ARG 439 HB2 -0.08 0.37 0.16 -0.04 1.90 2.30 1c25A1 ARG 439 HB3 -0.12 0.04 0.08 -0.04 1.80 1.76 1c25A1 ARG 439 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.51 1c25A1 ARG 439 HG3 -0.07 -0.01 0.01 -0.04 1.67 1.56 1c25A1 ARG 439 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1c25A1 ARG 439 HD3 -0.05 -0.05 -0.10 -0.04 3.22 2.98 1c25A1 MET 440 H -0.19 0.66 -0.01 -0.55 8.47 8.39 1c25A1 MET 440 HA -0.14 -0.00 0.41 -0.75 4.52 4.03 1c25A1 MET 440 HB2 -0.16 0.16 0.15 -0.04 2.15 2.26 1c25A1 MET 440 HB3 -0.34 0.03 -0.01 -0.04 2.03 1.68 1c25A1 MET 440 HG2 -0.04 0.10 -0.05 -0.04 2.63 2.60 1c25A1 MET 440 HG3 -0.02 -0.03 -0.02 -0.04 2.56 2.45 1c25A1 MET 440 HE3 -0.20 0.03 -0.01 -0.04 2.10 1.88 1c25A1 CYS 441 H -0.53 0.38 -0.34 -0.55 8.50 7.46 1c25A1 CYS 441 HA -1.48 0.04 0.33 -0.75 4.58 2.72 1c25A1 CYS 441 HB2 -0.62 0.03 0.04 -0.04 2.97 2.37 1c25A1 CYS 441 HB3 -0.33 0.10 0.11 -0.04 2.97 2.81 1c25A1 ARG 442 H -0.22 0.48 -0.13 -0.55 8.46 8.04 1c25A1 ARG 442 HA -0.10 0.05 0.41 -0.75 4.34 3.94 1c25A1 ARG 442 HB2 -0.09 0.09 0.13 -0.04 1.90 1.98 1c25A1 ARG 442 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.72 1c25A1 ARG 442 HG2 -0.09 -0.00 0.00 -0.04 1.67 1.53 1c25A1 ARG 442 HG3 -0.16 0.25 0.10 -0.04 1.67 1.82 1c25A1 ARG 442 HD2 -0.13 -0.04 -0.05 -0.04 3.22 2.95 1c25A1 ARG 442 HD3 -0.07 0.00 -0.01 -0.04 3.22 3.10 1c25A1 TYR 443 H -0.04 0.41 -0.31 -0.55 8.29 7.80 1c25A1 TYR 443 HA -0.07 0.01 0.43 -0.75 4.56 4.18 1c25A1 TYR 443 HB2 -0.11 0.01 0.08 -0.04 3.06 3.00 1c25A1 TYR 443 HB3 -0.13 0.11 0.17 -0.04 2.98 3.09 1c25A1 TYR 443 HD2 -0.05 0.03 -0.09 -0.04 7.15 7.00 1c25A1 TYR 443 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.74 1c25A1 VAL 444 H -0.05 0.65 -0.05 -0.55 8.24 8.24 1c25A1 VAL 444 HA -0.06 -0.01 0.36 -0.75 4.13 3.67 1c25A1 VAL 444 HB 0.04 0.13 0.11 -0.04 2.12 2.35 1c25A1 VAL 444 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.86 1c25A1 VAL 444 HG23 0.20 0.04 0.01 -0.04 0.95 1.16 1c25A1 ARG 445 H -0.07 0.37 -0.30 -0.55 8.46 7.90 1c25A1 ARG 445 HA -0.00 0.05 0.35 -0.75 4.34 3.98 1c25A1 ARG 445 HB2 -0.03 0.03 0.08 -0.04 1.90 1.94 1c25A1 ARG 445 HB3 -0.05 0.05 0.14 -0.04 1.80 1.90 1c25A1 ARG 445 HG2 -0.02 -0.00 -0.00 -0.04 1.67 1.60 1c25A1 ARG 445 HG3 -0.02 -0.01 -0.17 -0.04 1.67 1.43 1c25A1 ARG 445 HD2 -0.04 0.05 -0.02 -0.04 3.22 3.18 1c25A1 ARG 445 HD3 -0.02 -0.07 0.06 -0.04 3.22 3.14 1c25A1 GLU 446 H -0.11 0.53 -0.07 -0.55 8.60 8.40 1c25A1 GLU 446 HA -0.05 0.03 0.40 -0.75 4.29 3.92 1c25A1 GLU 446 HB2 -0.14 0.13 0.24 -0.04 2.09 2.28 1c25A1 GLU 446 HB3 -0.11 -0.04 0.02 -0.04 1.99 1.82 1c25A1 GLU 446 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.30 1c25A1 GLU 446 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 1c25A1 ARG 447 H -0.29 0.55 -0.11 -0.55 8.46 8.06 1c25A1 ARG 447 HA -0.14 0.00 0.38 -0.75 4.34 3.83 1c25A1 ARG 447 HB2 -0.28 0.10 0.07 -0.04 1.90 1.75 1c25A1 ARG 447 HB3 -0.12 0.01 -0.04 -0.04 1.80 1.60 1c25A1 ARG 447 HG2 -0.81 0.01 0.03 -0.04 1.67 0.86 1c25A1 ARG 447 HG3 -0.70 -0.07 -0.04 -0.04 1.67 0.82 1c25A1 ARG 447 HD2 -0.14 0.01 -0.00 -0.04 3.22 3.05 1c25A1 ARG 447 HD3 -0.11 -0.06 -0.03 -0.04 3.22 2.98 1c25A1 ASP 448 H -0.05 0.44 -0.31 -0.55 8.40 7.94 1c25A1 ASP 448 HA 0.05 0.02 0.42 -0.75 4.63 4.36 1c25A1 ASP 448 HB2 0.08 0.28 0.14 -0.04 2.71 3.17 1c25A1 ASP 448 HB3 0.01 0.10 0.05 -0.04 2.70 2.81 1c25A1 ARG 449 H -0.03 0.62 -0.06 -0.55 8.46 8.44 1c25A1 ARG 449 HA -0.01 0.08 0.35 -0.75 4.34 4.00 1c25A1 ARG 449 HB2 -0.00 0.12 0.23 -0.04 1.90 2.21 1c25A1 ARG 449 HB3 0.05 -0.06 -0.00 -0.04 1.80 1.75 1c25A1 ARG 449 HG2 0.00 0.11 0.03 -0.04 1.67 1.78 1c25A1 ARG 449 HG3 0.04 -0.11 -0.03 -0.04 1.67 1.53 1c25A1 ARG 449 HD2 0.23 -0.06 -0.00 -0.04 3.22 3.35 1c25A1 ARG 449 HD3 0.02 0.08 -0.05 -0.04 3.22 3.24 1c25A1 LEU 450 H -0.02 0.47 -0.14 -0.55 8.37 8.13 1c25A1 LEU 450 HA -0.00 -0.03 0.31 -0.75 4.35 3.88 1c25A1 LEU 450 HB2 -0.03 0.13 0.13 -0.04 1.64 1.84 1c25A1 LEU 450 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.51 1c25A1 LEU 450 HG -0.05 0.33 0.02 -0.04 1.64 1.90 1c25A1 LEU 450 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.79 1c25A1 LEU 450 HD23 -0.02 -0.04 0.01 -0.04 0.89 0.81 1c25A1 GLY 451 H -0.01 0.41 -0.22 -0.55 8.43 8.07 1c25A1 GLY 451 HA2 0.01 0.01 0.50 -0.51 4.01 4.02 1c25A1 GLY 451 HA3 0.02 -0.03 0.36 -0.51 4.01 3.85 1c25A1 ASN 452 H -0.01 0.56 -0.57 -0.55 8.53 7.96 1c25A1 ASN 452 HA -0.05 0.03 0.77 -0.75 4.76 4.75 1c25A1 ASN 452 HB2 -0.09 0.23 -0.09 -0.04 2.88 2.90 1c25A1 ASN 452 HB3 -0.11 0.00 -0.21 -0.04 2.79 2.43 1c25A1 ASN 452 HD21 -0.61 -0.19 -0.16 -0.04 7.03 6.02 1c25A1 ASN 452 HD22 -0.15 0.48 -0.14 -0.04 7.74 7.89 1c25A1 GLU 453 H -0.04 0.10 0.12 -0.55 8.60 8.23 1c25A1 GLU 453 HA 0.03 0.08 0.68 -0.75 4.29 4.33 1c25A1 GLU 453 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 1c25A1 GLU 453 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 1c25A1 GLU 453 HG2 0.03 0.17 -0.15 -0.04 2.34 2.35 1c25A1 GLU 453 HG3 0.03 -0.03 0.06 -0.04 2.34 2.35 1c25A1 TYR 454 H 0.16 0.10 0.17 -0.55 8.29 8.17 1c25A1 TYR 454 HA 0.00 0.09 0.31 -0.75 4.56 4.20 1c25A1 TYR 454 HB2 0.00 0.02 0.17 -0.04 3.06 3.21 1c25A1 TYR 454 HB3 0.00 -0.04 0.10 -0.04 2.98 3.00 1c25A1 TYR 454 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 1c25A1 TYR 454 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 1c25A1 PRO 455 HA -0.78 0.03 0.30 -0.51 4.44 3.49 1c25A1 PRO 455 HB2 -0.28 0.13 0.25 -0.04 2.28 2.33 1c25A1 PRO 455 HB3 -0.77 -0.04 0.07 -0.04 2.02 1.24 1c25A1 PRO 455 HG2 -0.06 0.06 -0.02 -0.04 2.03 1.97 1c25A1 PRO 455 HG3 0.10 0.01 -0.03 -0.04 2.03 2.08 1c25A1 PRO 455 HD2 -0.05 0.06 0.36 -0.04 3.68 4.01 1c25A1 PRO 455 HD3 -0.01 0.06 0.02 -0.04 3.65 3.68 1c25A1 LYS 456 H -0.12 0.46 0.04 -0.55 8.42 8.25 1c25A1 LYS 456 HA -0.15 -0.02 0.38 -0.75 4.32 3.78 1c25A1 LYS 456 HB2 -0.13 -0.00 0.04 -0.04 1.87 1.74 1c25A1 LYS 456 HB3 -0.17 -0.03 -0.00 -0.04 1.79 1.54 1c25A1 LYS 456 HG2 -0.09 -0.03 0.04 -0.04 1.46 1.34 1c25A1 LYS 456 HG3 -0.07 0.13 0.04 -0.04 1.46 1.51 1c25A1 LYS 456 HD2 -0.06 -0.05 0.06 -0.04 1.69 1.60 1c25A1 LYS 456 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 1c25A1 LYS 456 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 1c25A1 LYS 456 HE3 -0.03 0.05 0.00 -0.04 2.99 2.97 1c25A1 LEU 457 H -0.20 0.27 0.17 -0.55 8.37 8.07 1c25A1 LEU 457 HA -0.21 0.20 0.50 -0.75 4.35 4.09 1c25A1 LEU 457 HB2 -0.15 -0.08 -0.18 -0.04 1.64 1.18 1c25A1 LEU 457 HB3 -0.09 -0.17 -0.31 -0.04 1.64 1.03 1c25A1 LEU 457 HG -0.18 0.30 -0.72 -0.04 1.64 1.00 1c25A1 LEU 457 HD13 -0.15 -0.04 -0.19 -0.04 0.93 0.52 1c25A1 LEU 457 HD23 -0.08 0.04 -0.17 -0.04 0.89 0.64 1c25A1 HIS 458 H -0.21 0.20 0.06 -0.55 8.41 7.92 1c25A1 HIS 458 HA -0.29 0.15 0.70 -0.75 4.63 4.43 1c25A1 HIS 458 HB2 -0.44 0.02 0.07 -0.04 3.26 2.87 1c25A1 HIS 458 HB3 -0.71 0.00 0.11 -0.04 3.20 2.56 1c25A1 HIS 458 HD2 -0.16 0.02 0.08 -0.04 6.97 6.87 1c25A1 HIS 458 HE1 -0.05 0.11 -0.00 -0.04 7.75 7.76 1c25A1 TYR 459 H -0.06 0.02 -0.24 -0.55 8.29 7.45 1c25A1 TYR 459 HA -0.01 0.27 0.76 -0.75 4.56 4.82 1c25A1 TYR 459 HB2 0.02 -0.03 0.03 -0.04 3.06 3.04 1c25A1 TYR 459 HB3 0.02 -0.00 -0.04 -0.04 2.98 2.91 1c25A1 TYR 459 HD2 0.02 -0.00 -0.15 -0.04 7.15 6.97 1c25A1 TYR 459 HE2 -0.02 0.05 -0.22 -0.04 6.85 6.62 1c25A1 PRO 460 HA -0.12 0.10 0.40 -0.51 4.44 4.31 1c25A1 PRO 460 HB2 -0.20 -0.15 0.05 -0.04 2.28 1.94 1c25A1 PRO 460 HB3 -0.17 0.08 0.02 -0.04 2.02 1.92 1c25A1 PRO 460 HG2 -0.11 0.05 0.02 -0.04 2.03 1.95 1c25A1 PRO 460 HG3 -0.12 0.09 0.01 -0.04 2.03 1.97 1c25A1 PRO 460 HD2 -0.06 0.24 0.04 -0.04 3.68 3.86 1c25A1 PRO 460 HD3 -0.13 0.25 -0.55 -0.04 3.65 3.18 1c25A1 GLU 461 H -0.02 0.25 -0.43 -0.55 8.60 7.85 1c25A1 GLU 461 HA -0.15 0.09 1.00 -0.75 4.29 4.48 1c25A1 GLU 461 HB2 -0.20 -0.02 -0.20 -0.04 2.09 1.63 1c25A1 GLU 461 HB3 -0.07 0.13 0.18 -0.04 1.99 2.20 1c25A1 GLU 461 HG2 -0.20 -0.02 -0.16 -0.04 2.34 1.91 1c25A1 GLU 461 HG3 -0.30 0.02 -0.00 -0.04 2.34 2.01 1c25A1 LEU 462 H -0.08 0.24 0.21 -0.55 8.37 8.20 1c25A1 LEU 462 HA 0.04 0.33 1.08 -0.75 4.35 5.04 1c25A1 LEU 462 HB2 0.05 -0.04 0.02 -0.04 1.64 1.62 1c25A1 LEU 462 HB3 0.33 -0.01 0.05 -0.04 1.64 1.97 1c25A1 LEU 462 HG 0.05 -0.03 -0.32 -0.04 1.64 1.30 1c25A1 LEU 462 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1c25A1 LEU 462 HD23 0.20 0.03 -0.14 -0.04 0.89 0.95 1c25A1 TYR 463 H 0.22 0.57 0.47 -0.55 8.29 8.99 1c25A1 TYR 463 HA 0.02 0.34 0.98 -0.75 4.56 5.15 1c25A1 TYR 463 HB2 0.15 -0.08 -0.07 -0.04 3.06 3.02 1c25A1 TYR 463 HB3 0.11 -0.02 -0.11 -0.04 2.98 2.92 1c25A1 TYR 463 HD2 0.11 0.04 -0.28 -0.04 7.15 6.97 1c25A1 TYR 463 HE2 -0.13 0.06 -0.18 -0.04 6.85 6.56 1c25A1 VAL 464 H 0.02 0.62 0.44 -0.55 8.24 8.77 1c25A1 VAL 464 HA 0.12 0.23 1.05 -0.75 4.13 4.78 1c25A1 VAL 464 HB -0.74 -0.01 0.06 -0.04 2.12 1.39 1c25A1 VAL 464 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1c25A1 VAL 464 HG23 -0.20 0.01 -0.16 -0.04 0.95 0.56 1c25A1 LEU 465 H 0.15 0.53 0.22 -0.55 8.37 8.73 1c25A1 LEU 465 HA 0.12 0.17 0.71 -0.75 4.35 4.60 1c25A1 LEU 465 HB2 0.05 0.03 -0.06 -0.04 1.64 1.62 1c25A1 LEU 465 HB3 0.11 -0.14 0.08 -0.04 1.64 1.65 1c25A1 LEU 465 HG 0.04 0.02 -0.35 -0.04 1.64 1.31 1c25A1 LEU 465 HD13 0.05 0.04 -0.23 -0.04 0.93 0.75 1c25A1 LEU 465 HD23 -0.32 -0.02 -0.19 -0.04 0.89 0.32 1c25A1 LYS 466 H 0.20 0.61 0.36 -0.55 8.42 9.03 1c25A1 LYS 466 HA 0.30 -0.03 0.43 -0.75 4.32 4.26 1c25A1 LYS 466 HB2 0.29 0.02 0.07 -0.04 1.87 2.20 1c25A1 LYS 466 HB3 0.14 -0.03 0.06 -0.04 1.79 1.92 1c25A1 LYS 466 HG2 0.08 -0.01 -0.12 -0.04 1.46 1.37 1c25A1 LYS 466 HG3 0.12 -0.07 0.08 -0.04 1.46 1.55 1c25A1 LYS 466 HD2 -0.07 0.12 -0.01 -0.04 1.69 1.69 1c25A1 LYS 466 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.55 1c25A1 LYS 466 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1c25A1 LYS 466 HE3 -0.09 -0.10 0.05 -0.04 2.99 2.81 1c25A1 GLY 467 H 0.18 0.19 0.14 -0.55 8.43 8.40 1c25A1 GLY 467 HA2 0.15 0.04 0.33 -0.51 4.01 4.03 1c25A1 GLY 467 HA3 0.11 0.13 0.55 -0.51 4.01 4.29 1c25A1 GLY 468 H 0.15 0.51 -0.37 -0.55 8.43 8.18 1c25A1 GLY 468 HA2 0.16 0.01 0.21 -0.51 4.01 3.88 1c25A1 GLY 468 HA3 0.16 -0.11 0.07 -0.51 4.01 3.61 1c25A1 TYR 469 H 0.23 0.36 0.22 -0.55 8.29 8.55 1c25A1 TYR 469 HA -0.11 0.09 0.49 -0.75 4.56 4.27 1c25A1 TYR 469 HB2 0.08 -0.04 0.08 -0.04 3.06 3.14 1c25A1 TYR 469 HB3 0.04 0.03 0.12 -0.04 2.98 3.13 1c25A1 TYR 469 HD2 -0.14 -0.08 -0.12 -0.04 7.15 6.76 1c25A1 TYR 469 HE2 -0.02 -0.03 -0.20 -0.04 6.85 6.56 1c25A1 LYS 470 H 0.04 0.28 0.07 -0.55 8.42 8.26 1c25A1 LYS 470 HA -0.45 0.08 0.38 -0.75 4.32 3.58 1c25A1 LYS 470 HB2 0.15 0.03 0.19 -0.04 1.87 2.20 1c25A1 LYS 470 HB3 0.22 0.02 0.17 -0.04 1.79 2.16 1c25A1 LYS 470 HG2 0.12 0.01 -0.12 -0.04 1.46 1.42 1c25A1 LYS 470 HG3 0.15 0.01 0.03 -0.04 1.46 1.62 1c25A1 LYS 470 HD2 0.82 -0.03 0.01 -0.04 1.69 2.44 1c25A1 LYS 470 HD3 0.34 -0.01 -0.00 -0.04 1.68 1.96 1c25A1 LYS 470 HE2 0.17 0.01 -0.03 -0.04 2.99 3.10 1c25A1 LYS 470 HE3 0.31 0.02 -0.01 -0.04 2.99 3.26 1c25A1 GLU 471 H 0.07 0.37 -0.13 -0.55 8.60 8.36 1c25A1 GLU 471 HA 0.00 0.05 0.38 -0.75 4.29 3.97 1c25A1 GLU 471 HB2 0.07 0.07 0.03 -0.04 2.09 2.21 1c25A1 GLU 471 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.93 1c25A1 GLU 471 HG2 0.10 0.03 0.11 -0.04 2.34 2.54 1c25A1 GLU 471 HG3 0.06 -0.03 0.05 -0.04 2.34 2.38 1c25A1 PHE 472 H 0.06 0.35 -0.28 -0.55 8.34 7.92 1c25A1 PHE 472 HA -0.15 -0.04 0.25 -0.75 4.62 3.92 1c25A1 PHE 472 HB2 -0.15 0.02 0.01 -0.04 3.15 2.99 1c25A1 PHE 472 HB3 -0.30 0.06 -0.01 -0.04 3.06 2.77 1c25A1 PHE 472 HD2 -0.18 -0.03 -0.20 -0.04 7.28 6.83 1c25A1 PHE 472 HE2 -0.08 0.02 -0.22 -0.04 7.38 7.05 1c25A1 PHE 472 HZ -0.14 0.06 -0.09 -0.04 7.32 7.12 1c25A1 PHE 473 H -0.21 0.58 -0.36 -0.55 8.34 7.80 1c25A1 PHE 473 HA -0.30 0.04 0.19 -0.75 4.62 3.79 1c25A1 PHE 473 HB2 -1.03 0.03 -0.02 -0.04 3.15 2.09 1c25A1 PHE 473 HB3 -0.51 0.07 0.09 -0.04 3.06 2.66 1c25A1 PHE 473 HD2 -0.07 -0.00 -0.19 -0.04 7.28 6.97 1c25A1 PHE 473 HE2 0.09 0.00 -0.42 -0.04 7.38 7.01 1c25A1 PHE 473 HZ 0.08 0.07 -0.08 -0.04 7.32 7.34 1c25A1 MET 474 H -0.07 0.47 -0.08 -0.55 8.47 8.24 1c25A1 MET 474 HA -0.24 0.03 0.41 -0.75 4.52 3.97 1c25A1 MET 474 HB2 -0.06 0.06 0.13 -0.04 2.15 2.23 1c25A1 MET 474 HB3 -0.05 -0.05 0.04 -0.04 2.03 1.92 1c25A1 MET 474 HG2 0.09 -0.03 0.03 -0.04 2.63 2.68 1c25A1 MET 474 HG3 0.05 0.25 0.12 -0.04 2.56 2.94 1c25A1 MET 474 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.13 1c25A1 LYS 475 H -0.23 0.41 -0.30 -0.55 8.42 7.74 1c25A1 LYS 475 HA -0.17 0.12 0.68 -0.75 4.32 4.20 1c25A1 LYS 475 HB2 -0.25 0.03 0.01 -0.04 1.87 1.62 1c25A1 LYS 475 HB3 -0.19 -0.07 -0.03 -0.04 1.79 1.46 1c25A1 LYS 475 HG2 -0.10 -0.00 -0.04 -0.04 1.46 1.28 1c25A1 LYS 475 HG3 -0.10 0.06 -0.04 -0.04 1.46 1.34 1c25A1 LYS 475 HD2 -0.08 -0.04 -0.10 -0.04 1.69 1.44 1c25A1 LYS 475 HD3 -0.09 -0.06 -0.06 -0.04 1.68 1.43 1c25A1 LYS 475 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1c25A1 LYS 475 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1c25A1 CYS 476 H -0.51 0.75 -0.03 -0.55 8.50 8.16 1c25A1 CYS 476 HA -0.18 0.16 0.91 -0.75 4.58 4.71 1c25A1 CYS 476 HB2 -1.89 0.06 0.10 -0.04 2.97 1.20 1c25A1 CYS 476 HB3 -0.85 -0.07 0.11 -0.04 2.97 2.12 1c25A1 GLN 477 H -0.31 0.25 -0.17 -0.55 8.47 7.69 1c25A1 GLN 477 HA -0.33 0.05 0.27 -0.75 4.36 3.59 1c25A1 GLN 477 HB2 -0.74 0.20 0.09 -0.04 2.15 1.65 1c25A1 GLN 477 HB3 -0.28 -0.07 0.07 -0.04 2.02 1.71 1c25A1 GLN 477 HG2 -0.11 -0.03 -0.21 -0.04 2.40 2.02 1c25A1 GLN 477 HG3 -0.23 -0.02 -0.04 -0.04 2.39 2.07 1c25A1 GLN 477 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 1c25A1 GLN 477 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 1c25A1 SER 478 H -0.07 0.07 -0.27 -0.55 8.46 7.64 1c25A1 SER 478 HA -0.06 0.12 0.41 -0.75 4.49 4.21 1c25A1 SER 478 HB2 -0.25 0.03 0.07 -0.04 3.95 3.75 1c25A1 SER 478 HB3 -0.13 -0.01 0.08 -0.04 3.93 3.82 1c25A1 TYR 479 H 0.29 0.54 -0.38 -0.55 8.29 8.19 1c25A1 TYR 479 HA 0.07 0.19 0.77 -0.75 4.56 4.84 1c25A1 TYR 479 HB2 0.27 0.05 0.03 -0.04 3.06 3.38 1c25A1 TYR 479 HB3 0.26 -0.04 0.14 -0.04 2.98 3.29 1c25A1 TYR 479 HD2 -0.06 0.07 -0.05 -0.04 7.15 7.08 1c25A1 TYR 479 HE2 -0.08 0.04 -0.04 -0.04 6.85 6.73 1c25A1 CYS 480 H 0.18 0.42 -0.28 -0.55 8.50 8.27 1c25A1 CYS 480 HA 0.26 0.00 0.62 -0.75 4.58 4.71 1c25A1 CYS 480 HB2 0.30 0.10 -0.00 -0.04 2.97 3.32 1c25A1 CYS 480 HB3 0.41 0.08 -0.18 -0.04 2.97 3.23 1c25A1 GLU 481 H -0.12 0.85 0.17 -0.55 8.60 8.96 1c25A1 GLU 481 HA -0.06 0.05 0.77 -0.75 4.29 4.29 1c25A1 GLU 481 HB2 -0.05 0.01 -0.14 -0.04 2.09 1.87 1c25A1 GLU 481 HB3 -0.30 -0.01 0.12 -0.04 1.99 1.76 1c25A1 GLU 481 HG2 -0.13 0.05 -0.16 -0.04 2.34 2.07 1c25A1 GLU 481 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.29 1c25A1 PRO 482 HA -0.03 0.11 0.35 -0.51 4.44 4.36 1c25A1 PRO 482 HB2 0.01 0.03 -0.04 -0.04 2.28 2.23 1c25A1 PRO 482 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.01 1c25A1 PRO 482 HG2 -0.04 0.13 -0.17 -0.04 2.03 1.91 1c25A1 PRO 482 HG3 -0.05 0.02 -0.02 -0.04 2.03 1.95 1c25A1 PRO 482 HD2 -0.16 0.17 0.41 -0.04 3.68 4.06 1c25A1 PRO 482 HD3 -0.10 0.05 -0.04 -0.04 3.65 3.52 1c25A1 PRO 483 HA 0.23 0.13 0.38 -0.51 4.44 4.68 1c25A1 PRO 483 HB2 0.08 -0.07 0.19 -0.04 2.28 2.44 1c25A1 PRO 483 HB3 0.05 0.15 0.12 -0.04 2.02 2.30 1c25A1 PRO 483 HG2 0.06 -0.02 0.04 -0.04 2.03 2.07 1c25A1 PRO 483 HG3 0.03 -0.00 0.08 -0.04 2.03 2.10 1c25A1 PRO 483 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 1c25A1 PRO 483 HD3 0.02 0.21 0.17 -0.04 3.65 4.01 1c25A1 SER 484 H 0.20 0.84 -0.04 -0.55 8.46 8.91 1c25A1 SER 484 HA 0.26 0.07 0.76 -0.75 4.49 4.83 1c25A1 SER 484 HB2 0.07 -0.08 -0.32 -0.04 3.95 3.59 1c25A1 SER 484 HB3 0.01 0.31 -0.07 -0.04 3.93 4.14 1c25A1 TYR 485 H -0.17 0.21 0.10 -0.55 8.29 7.88 1c25A1 TYR 485 HA -0.21 0.19 0.72 -0.75 4.56 4.51 1c25A1 TYR 485 HB2 -1.78 0.04 -0.17 -0.04 3.06 1.12 1c25A1 TYR 485 HB3 -0.69 -0.02 0.08 -0.04 2.98 2.31 1c25A1 TYR 485 HD2 -0.00 0.06 -0.07 -0.04 7.15 7.10 1c25A1 TYR 485 HE2 0.10 -0.05 -0.07 -0.04 6.85 6.79 1c25A1 ARG 486 H -0.06 0.26 -0.13 -0.55 8.46 7.98 1c25A1 ARG 486 HA -0.25 0.20 0.92 -0.75 4.34 4.46 1c25A1 ARG 486 HB2 -0.16 0.08 -0.04 -0.04 1.90 1.73 1c25A1 ARG 486 HB3 -0.20 0.04 0.23 -0.04 1.80 1.82 1c25A1 ARG 486 HG2 -0.16 -0.05 -0.09 -0.04 1.67 1.33 1c25A1 ARG 486 HG3 -0.11 0.02 0.04 -0.04 1.67 1.58 1c25A1 ARG 486 HD2 -0.19 -0.06 -0.01 -0.04 3.22 2.92 1c25A1 ARG 486 HD3 -0.20 0.03 0.01 -0.04 3.22 3.02 1c25A1 PRO 487 HA -0.09 -0.02 0.62 -0.51 4.44 4.43 1c25A1 PRO 487 HB2 -0.06 0.11 0.04 -0.04 2.28 2.33 1c25A1 PRO 487 HB3 -0.36 -0.04 0.06 -0.04 2.02 1.64 1c25A1 PRO 487 HG2 -0.27 0.04 -0.03 -0.04 2.03 1.73 1c25A1 PRO 487 HG3 -0.39 0.03 -0.01 -0.04 2.03 1.62 1c25A1 PRO 487 HD2 -0.43 0.19 0.11 -0.04 3.68 3.51 1c25A1 PRO 487 HD3 -1.42 0.09 -0.24 -0.04 3.65 2.04 1c25A1 MET 488 H 0.01 -0.01 0.16 -0.55 8.47 8.08 1c25A1 MET 488 HA -0.01 0.12 0.58 -0.75 4.52 4.45 1c25A1 MET 488 HB2 -0.15 -0.02 0.06 -0.04 2.15 2.00 1c25A1 MET 488 HB3 -0.21 0.06 0.12 -0.04 2.03 1.96 1c25A1 MET 488 HG2 0.06 -0.07 0.12 -0.04 2.63 2.70 1c25A1 MET 488 HG3 -0.15 -0.03 0.09 -0.04 2.56 2.43 1c25A1 MET 488 HE3 -0.42 0.00 0.04 -0.04 2.10 1.68 1c25A1 HIS 489 H 0.05 0.06 0.15 -0.55 8.41 8.12 1c25A1 HIS 489 HA -0.11 0.15 0.52 -0.75 4.63 4.44 1c25A1 HIS 489 HB2 -0.12 -0.05 0.07 -0.04 3.26 3.12 1c25A1 HIS 489 HB3 -0.06 0.05 0.10 -0.04 3.20 3.24 1c25A1 HIS 489 HD2 -0.09 -0.07 0.06 -0.04 6.97 6.83 1c25A1 HIS 489 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1c25A1 HIS 490 H 0.11 0.26 0.20 -0.55 8.41 8.43 1c25A1 HIS 490 HA 0.06 0.14 0.75 -0.75 4.63 4.82 1c25A1 HIS 490 HB2 0.05 0.02 -0.04 -0.04 3.26 3.25 1c25A1 HIS 490 HB3 0.04 0.01 0.07 -0.04 3.20 3.28 1c25A1 HIS 490 HD2 0.04 0.01 -0.09 -0.04 6.97 6.89 1c25A1 HIS 490 HE1 0.13 -0.11 -0.03 -0.04 7.75 7.70 1c25A1 GLU 491 H 0.13 0.15 0.12 -0.55 8.60 8.45 1c25A1 GLU 491 HA 0.14 0.05 0.64 -0.75 4.29 4.37 1c25A1 GLU 491 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 1c25A1 GLU 491 HB3 0.31 -0.06 0.11 -0.04 1.99 2.31 1c25A1 GLU 491 HG2 0.13 -0.03 0.04 -0.04 2.34 2.44 1c25A1 GLU 491 HG3 0.31 0.04 0.05 -0.04 2.34 2.71 1c25A1 ASP 492 H 0.12 0.16 0.21 -0.55 8.40 8.34 1c25A1 ASP 492 HA 0.04 0.17 0.57 -0.75 4.63 4.65 1c25A1 ASP 492 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 1c25A1 ASP 492 HB3 0.06 0.05 0.08 -0.04 2.70 2.85 1c25A1 PHE 493 H 0.22 -0.03 -0.20 -0.55 8.34 7.79 1c25A1 PHE 493 HA 0.02 0.00 0.57 -0.75 4.62 4.45 1c25A1 PHE 493 HB2 0.01 0.02 0.09 -0.04 3.15 3.23 1c25A1 PHE 493 HB3 0.01 -0.02 0.11 -0.04 3.06 3.12 1c25A1 PHE 493 HD2 0.01 -0.08 -0.03 -0.04 7.28 7.15 1c25A1 PHE 493 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1c25A1 PHE 493 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1c25A1 LYS 494 H 0.03 0.07 0.17 -0.55 8.42 8.14 1c25A1 LYS 494 HA -0.21 0.06 0.25 -0.75 4.32 3.65 1c25A1 LYS 494 HB2 -0.12 0.07 -0.37 -0.04 1.87 1.40 1c25A1 LYS 494 HB3 -0.08 -0.01 0.14 -0.04 1.79 1.81 1c25A1 LYS 494 HG2 -0.33 0.11 0.19 -0.04 1.46 1.39 1c25A1 LYS 494 HG3 -0.14 -0.01 0.02 -0.04 1.46 1.29 1c25A1 LYS 494 HD2 -0.11 -0.03 0.06 -0.04 1.69 1.58 1c25A1 LYS 494 HD3 -0.11 -0.02 0.04 -0.04 1.68 1.55 1c25A1 LYS 494 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.91 1c25A1 LYS 494 HE3 -0.05 0.01 0.08 -0.04 2.99 2.99 1c25A1 GLU 495 H 0.11 0.01 0.11 -0.55 8.60 8.28 1c25A1 GLU 495 HA 0.03 0.25 0.56 -0.75 4.29 4.37 1c25A1 GLU 495 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 1c25A1 GLU 495 HB3 0.03 0.12 -0.02 -0.04 1.99 2.07 1c25A1 GLU 495 HG2 0.09 -0.29 0.13 -0.04 2.34 2.23 1c25A1 GLU 495 HG3 0.08 0.03 0.07 -0.04 2.34 2.47