============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 11 1.000 26.619-124.659-160.247 -99.200 -91.000 TRP 12 1.040 18.841-128.628-158.300 -99.200 -91.000 TRP6 12 1.020 16.640-128.624-157.400 -99.200 -91.000 PHE 16 1.000 15.392-123.417-156.708 -99.200 -91.000 PHE 24 1.000 13.151-131.347-154.539 -99.200 -91.000 HIS 26 0.900 20.248-138.716-152.860 -99.200 -91.000 HIS 78 0.900 15.183-107.825-161.801 -99.200 -91.000 PHE 84 1.000 6.038-116.546-158.967 -99.200 -91.000 PHE 88 1.000 -1.595-123.643-154.412 -99.200 -91.000 TRP 90 1.040 -1.215-117.065-154.139 -99.200 -91.000 TRP6 90 1.020 -1.503-115.213-152.682 -99.200 -91.000 TYR 106 0.840 -11.204 -99.877-155.833 -99.200 -91.000 TYR 109 0.840 -9.647 -96.824-166.417 -99.200 -91.000 TYR 111 0.840 -11.783-104.698-158.922 -99.200 -91.000 PHE 127 1.000 -19.355-116.630-158.548 -99.200 -91.000 TYR 157 0.840 -5.567-103.315-158.629 -99.200 -91.000 TYR 163 0.840 3.046-106.554-164.290 -99.200 -91.000 PHE 169 1.000 -3.090-117.417-170.132 -99.200 -91.000 TYR 171 0.840 -5.924-124.142-164.503 -99.200 -91.000 PHE 175 1.000 -13.273-123.297-177.228 -99.200 -91.000 PHE 181 1.000 -1.277-114.864-175.637 -99.200 -91.000 HIS 203 0.900 -0.322-118.537-174.751 -99.200 -91.000 HIS 214 0.900 15.074-131.595-173.419 -99.200 -91.000 TYR 219 0.840 15.610-127.437-179.040 -99.200 -91.000 PHE 220 1.000 14.981-120.333-181.020 -99.200 -91.000 TYR 221 0.840 17.014-114.969-176.134 -99.200 -91.000 PHE 224 1.000 6.478-118.916-184.511 -99.200 -91.000 PHE 234 1.000 10.224-126.992-180.757 -99.200 -91.000 TYR 241 0.840 0.675-132.498-182.918 -99.200 -91.000 PHE 244 1.000 0.972-128.493-178.983 -99.200 -91.000 PHE 247 1.000 -3.569-131.575-179.533 -99.200 -91.000 PHE 263 1.000 12.897-133.364-184.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfaA1 THR 390 HA 0.04 -0.11 0.23 -0.75 4.39 3.79 1xfaA1 THR 390 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 1xfaA1 THR 390 HG23 0.08 0.17 0.02 -0.04 1.22 1.45 1xfaA1 GLY 391 H 0.04 -0.01 0.14 -0.55 8.43 8.06 1xfaA1 GLY 391 HA2 0.05 0.15 0.61 -0.51 4.01 4.31 1xfaA1 GLY 391 HA3 0.05 -0.04 0.45 -0.51 4.01 3.96 1xfaA1 ILE 392 H 0.06 0.57 0.29 -0.55 8.25 8.62 1xfaA1 ILE 392 HA 0.10 0.31 1.01 -0.75 4.18 4.85 1xfaA1 ILE 392 HB 0.05 0.08 -0.18 -0.04 1.89 1.80 1xfaA1 ILE 392 HG12 0.06 -0.07 -0.30 -0.04 1.49 1.14 1xfaA1 ILE 392 HG13 0.15 0.13 -0.01 -0.04 1.21 1.44 1xfaA1 ILE 392 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 1xfaA1 ILE 392 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.62 1xfaA1 ILE 393 H 0.06 1.01 0.39 -0.55 8.25 9.16 1xfaA1 ILE 393 HA 0.02 0.24 1.09 -0.75 4.18 4.77 1xfaA1 ILE 393 HB 0.01 -0.04 0.09 -0.04 1.89 1.90 1xfaA1 ILE 393 HG12 0.02 -0.02 0.03 -0.04 1.49 1.48 1xfaA1 ILE 393 HG13 0.03 -0.04 -0.53 -0.04 1.21 0.64 1xfaA1 ILE 393 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 1xfaA1 ILE 393 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1xfaA1 MET 394 H -0.04 0.78 0.30 -0.55 8.47 8.96 1xfaA1 MET 394 HA -0.03 0.29 1.05 -0.75 4.52 5.08 1xfaA1 MET 394 HB2 -0.06 -0.12 0.08 -0.04 2.15 2.02 1xfaA1 MET 394 HB3 -0.05 0.05 -0.05 -0.04 2.03 1.94 1xfaA1 MET 394 HG2 -0.01 0.08 -0.06 -0.04 2.63 2.59 1xfaA1 MET 394 HG3 0.01 -0.03 -0.42 -0.04 2.56 2.07 1xfaA1 MET 394 HE3 -0.03 0.01 -0.16 -0.04 2.10 1.88 1xfaA1 GLU 395 H -0.04 0.63 0.19 -0.55 8.60 8.84 1xfaA1 GLU 395 HA -0.07 0.06 0.91 -0.75 4.29 4.43 1xfaA1 GLU 395 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.17 1xfaA1 GLU 395 HB3 -0.04 0.02 0.03 -0.04 1.99 1.96 1xfaA1 GLU 395 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1xfaA1 GLU 395 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.07 1xfaA1 ASN 396 H -0.08 0.14 0.11 -0.55 8.53 8.16 1xfaA1 ASN 396 HA -0.06 0.04 0.16 -0.75 4.76 4.14 1xfaA1 ASN 396 HB2 -0.04 -0.04 -0.04 -0.04 2.88 2.72 1xfaA1 ASN 396 HB3 -0.04 0.01 0.12 -0.04 2.79 2.84 1xfaA1 ASN 396 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.97 1xfaA1 ASN 396 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.64 1xfaA1 VAL 397 H -0.07 0.58 -0.08 -0.55 8.24 8.12 1xfaA1 VAL 397 HA -0.07 0.38 0.66 -0.75 4.13 4.34 1xfaA1 VAL 397 HB -0.07 -0.09 -0.08 -0.04 2.12 1.84 1xfaA1 VAL 397 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.70 1xfaA1 VAL 397 HG23 -0.05 -0.01 -0.28 -0.04 0.95 0.56 1xfaA1 THR 398 H -0.13 0.58 0.19 -0.55 8.28 8.38 1xfaA1 THR 398 HA -0.19 0.09 0.50 -0.75 4.39 4.03 1xfaA1 THR 398 HB -0.17 -0.01 -0.02 -0.04 4.32 4.08 1xfaA1 THR 398 HG23 -0.50 0.07 -0.03 -0.04 1.22 0.71 1xfaA1 ALA 399 H -0.36 0.46 0.25 -0.55 8.40 8.21 1xfaA1 ALA 399 HA -0.34 0.04 1.02 -0.75 4.34 4.31 1xfaA1 ALA 399 HB3 -0.29 0.01 -0.11 -0.04 1.41 0.98 1xfaA1 PHE 400 H -0.10 0.26 0.23 -0.55 8.34 8.18 1xfaA1 PHE 400 HA -0.01 0.12 1.00 -0.75 4.62 4.97 1xfaA1 PHE 400 HB2 -0.01 -0.03 -0.02 -0.04 3.15 3.05 1xfaA1 PHE 400 HB3 0.07 0.14 -0.05 -0.04 3.06 3.18 1xfaA1 PHE 400 HD2 0.03 0.02 -0.23 -0.04 7.28 7.05 1xfaA1 PHE 400 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1xfaA1 PHE 400 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1xfaA1 TRP 401 H 0.49 0.46 0.07 -0.55 7.97 8.44 1xfaA1 TRP 401 HA 0.04 -0.03 0.44 -0.75 4.62 4.32 1xfaA1 TRP 401 HB2 0.13 0.19 -0.07 -0.04 3.23 3.44 1xfaA1 TRP 401 HB3 0.15 -0.11 -0.20 -0.04 3.23 3.03 1xfaA1 TRP 401 HD1 0.13 0.33 -0.26 -0.04 7.22 7.37 1xfaA1 TRP 401 HE1 0.14 0.09 -0.15 -0.04 10.20 10.23 1xfaA1 TRP 401 HE3 0.25 -0.05 -0.14 -0.04 7.59 7.61 1xfaA1 TRP 401 HZ2 0.25 0.02 -0.11 -0.04 7.44 7.56 1xfaA1 TRP 401 HZ3 -0.21 -0.14 -0.12 -0.04 7.13 6.62 1xfaA1 TRP 401 HH2 0.31 0.01 -0.14 -0.04 7.19 7.33 1xfaA1 GLU 402 H 0.13 0.15 0.21 -0.55 8.60 8.55 1xfaA1 GLU 402 HA 0.14 0.21 0.88 -0.75 4.29 4.78 1xfaA1 GLU 402 HB2 0.04 -0.04 0.13 -0.04 2.09 2.17 1xfaA1 GLU 402 HB3 0.06 0.05 0.05 -0.04 1.99 2.12 1xfaA1 GLU 402 HG2 0.03 0.13 -0.19 -0.04 2.34 2.27 1xfaA1 GLU 402 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 1xfaA1 GLU 403 H 0.11 0.21 0.10 -0.55 8.60 8.47 1xfaA1 GLU 403 HA 0.14 -0.09 0.32 -0.75 4.29 3.90 1xfaA1 GLU 403 HB2 0.06 -0.01 0.07 -0.04 2.09 2.16 1xfaA1 GLU 403 HB3 0.07 0.06 0.13 -0.04 1.99 2.20 1xfaA1 GLU 403 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 1xfaA1 GLU 403 HG3 0.05 0.02 -0.16 -0.04 2.34 2.20 1xfaA1 GLY 404 H 0.08 0.03 0.15 -0.55 8.43 8.14 1xfaA1 GLY 404 HA2 0.02 0.03 0.42 -0.51 4.01 3.96 1xfaA1 GLY 404 HA3 0.05 0.35 0.81 -0.51 4.01 4.70 1xfaA1 PHE 405 H 0.21 0.66 -0.21 -0.55 8.34 8.45 1xfaA1 PHE 405 HA -0.09 0.13 0.44 -0.75 4.62 4.35 1xfaA1 PHE 405 HB2 -0.08 0.16 0.15 -0.04 3.15 3.33 1xfaA1 PHE 405 HB3 -0.03 0.00 0.12 -0.04 3.06 3.11 1xfaA1 PHE 405 HD2 -0.53 0.08 -0.12 -0.04 7.28 6.67 1xfaA1 PHE 405 HE2 -0.61 -0.00 -0.16 -0.04 7.38 6.57 1xfaA1 PHE 405 HZ -0.29 -0.09 -0.11 -0.04 7.32 6.80 1xfaA1 GLY 406 H 0.12 0.07 -0.29 -0.55 8.43 7.78 1xfaA1 GLY 406 HA2 -0.43 0.15 0.50 -0.51 4.01 3.71 1xfaA1 GLY 406 HA3 -0.58 -0.01 0.21 -0.51 4.01 3.13 1xfaA1 GLU 407 H -0.14 0.08 -0.38 -0.55 8.60 7.61 1xfaA1 GLU 407 HA -0.13 0.09 0.51 -0.75 4.29 4.00 1xfaA1 GLU 407 HB2 -0.06 0.19 0.12 -0.04 2.09 2.30 1xfaA1 GLU 407 HB3 -0.05 0.04 0.06 -0.04 1.99 2.00 1xfaA1 GLU 407 HG2 -0.01 -0.30 0.13 -0.04 2.34 2.11 1xfaA1 GLU 407 HG3 -0.00 0.07 0.05 -0.04 2.34 2.42 1xfaA1 LEU 408 H -0.18 0.45 -0.04 -0.55 8.37 8.06 1xfaA1 LEU 408 HA -0.12 0.08 0.37 -0.75 4.35 3.92 1xfaA1 LEU 408 HB2 -0.09 0.03 0.05 -0.04 1.64 1.59 1xfaA1 LEU 408 HB3 -0.27 0.02 0.16 -0.04 1.64 1.51 1xfaA1 LEU 408 HG -0.06 0.04 -0.03 -0.04 1.64 1.55 1xfaA1 LEU 408 HD13 -0.19 -0.01 -0.29 -0.04 0.93 0.40 1xfaA1 LEU 408 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 1xfaA1 LEU 409 H -0.47 0.49 -0.13 -0.55 8.37 7.72 1xfaA1 LEU 409 HA -0.23 -0.01 0.27 -0.75 4.35 3.63 1xfaA1 LEU 409 HB2 -0.41 0.05 0.06 -0.04 1.64 1.31 1xfaA1 LEU 409 HB3 -0.15 -0.05 -0.08 -0.04 1.64 1.32 1xfaA1 LEU 409 HG -1.37 0.22 0.05 -0.04 1.64 0.51 1xfaA1 LEU 409 HD13 -0.21 -0.04 -0.11 -0.04 0.93 0.53 1xfaA1 LEU 409 HD23 -0.28 -0.03 -0.09 -0.04 0.89 0.45 1xfaA1 GLU 410 H -0.19 0.20 -0.73 -0.55 8.60 7.34 1xfaA1 GLU 410 HA -0.02 0.03 0.44 -0.75 4.29 3.99 1xfaA1 GLU 410 HB2 -0.06 0.10 0.13 -0.04 2.09 2.22 1xfaA1 GLU 410 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 1xfaA1 GLU 410 HG2 0.13 -0.04 0.04 -0.04 2.34 2.43 1xfaA1 GLU 410 HG3 -0.02 0.08 0.17 -0.04 2.34 2.54 1xfaA1 LYS 411 H -0.09 0.56 -0.91 -0.55 8.42 7.43 1xfaA1 LYS 411 HA -0.18 0.07 0.39 -0.75 4.32 3.84 1xfaA1 LYS 411 HB2 -0.10 0.27 -0.02 -0.04 1.87 1.98 1xfaA1 LYS 411 HB3 -0.12 -0.08 0.03 -0.04 1.79 1.57 1xfaA1 LYS 411 HG2 -0.11 -0.08 -0.04 -0.04 1.46 1.20 1xfaA1 LYS 411 HG3 -0.13 -0.02 0.04 -0.04 1.46 1.31 1xfaA1 LYS 411 HD2 -0.09 -0.02 -1.27 -0.04 1.69 0.26 1xfaA1 LYS 411 HD3 -0.10 0.12 -0.12 -0.04 1.68 1.54 1xfaA1 LYS 411 HE2 -0.07 -0.05 -0.02 -0.04 2.99 2.80 1xfaA1 LYS 411 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 1xfaA1 SER 429 HA -0.29 -0.07 0.23 -0.75 4.49 3.61 1xfaA1 SER 429 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 1xfaA1 SER 429 HB3 0.17 -0.00 0.04 -0.04 3.93 4.10 1xfaA1 PHE 430 H -0.34 0.16 0.11 -0.55 8.34 7.72 1xfaA1 PHE 430 HA -0.49 0.17 0.52 -0.75 4.62 4.06 1xfaA1 PHE 430 HB2 -0.05 -0.02 0.10 -0.04 3.15 3.14 1xfaA1 PHE 430 HB3 -0.05 -0.06 -0.02 -0.04 3.06 2.89 1xfaA1 PHE 430 HD2 -0.42 -0.01 -0.01 -0.04 7.28 6.80 1xfaA1 PHE 430 HE2 0.14 0.03 -0.06 -0.04 7.38 7.45 1xfaA1 PHE 430 HZ 0.07 0.02 -12.73 -0.04 7.32 -5.36 1xfaA1 SER 431 H 0.01 0.16 -0.02 -0.55 8.46 8.07 1xfaA1 SER 431 HA 0.01 0.06 0.36 -0.75 4.49 4.16 1xfaA1 SER 431 HB2 -0.08 0.08 0.13 -0.04 3.95 4.03 1xfaA1 SER 431 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 1xfaA1 HIS 432 H -0.07 0.14 -1.01 -0.55 8.41 6.93 1xfaA1 HIS 432 HA -0.05 0.16 0.74 -0.75 4.63 4.73 1xfaA1 HIS 432 HB2 -0.13 0.23 0.02 -0.04 3.26 3.34 1xfaA1 HIS 432 HB3 -0.09 0.04 -0.07 -0.04 3.20 3.04 1xfaA1 HIS 432 HD2 -0.04 0.00 0.04 -0.04 6.97 6.93 1xfaA1 HIS 432 HE1 -0.04 0.01 -0.04 -0.04 7.75 7.63 1xfaA1 LEU 433 H -0.14 0.26 0.08 -0.55 8.37 8.03 1xfaA1 LEU 433 HA -0.10 0.07 0.46 -0.75 4.35 4.02 1xfaA1 LEU 433 HB2 -0.71 0.05 0.19 -0.04 1.64 1.13 1xfaA1 LEU 433 HB3 -0.76 0.02 -0.01 -0.04 1.64 0.85 1xfaA1 LEU 433 HG -0.34 0.14 0.11 -0.04 1.64 1.51 1xfaA1 LEU 433 HD13 -0.93 -0.03 -0.05 -0.04 0.93 -0.12 1xfaA1 LEU 433 HD23 -0.16 0.01 -0.01 -0.04 0.89 0.68 1xfaA1 CYS 434 H -0.03 0.33 -0.18 -0.55 8.50 8.07 1xfaA1 CYS 434 HA 0.19 0.21 0.37 -0.75 4.58 4.59 1xfaA1 CYS 434 HB2 0.06 -0.04 -0.04 -0.04 2.97 2.90 1xfaA1 CYS 434 HB3 0.10 0.02 -0.10 -0.04 2.97 2.95 1xfaA1 LEU 435 H 0.03 0.10 -0.46 -0.55 8.37 7.49 1xfaA1 LEU 435 HA 0.02 0.05 0.42 -0.75 4.35 4.09 1xfaA1 LEU 435 HB2 0.04 0.04 0.20 -0.04 1.64 1.89 1xfaA1 LEU 435 HB3 0.04 0.02 -0.01 -0.04 1.64 1.65 1xfaA1 LEU 435 HG 0.01 -0.00 0.04 -0.04 1.64 1.65 1xfaA1 LEU 435 HD13 -0.01 0.06 0.04 -0.04 0.93 0.98 1xfaA1 LEU 435 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1xfaA1 VAL 436 H 0.03 0.48 -0.04 -0.55 8.24 8.17 1xfaA1 VAL 436 HA 0.01 0.01 0.33 -0.75 4.13 3.72 1xfaA1 VAL 436 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 1xfaA1 VAL 436 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 1xfaA1 VAL 436 HG23 0.01 0.05 0.07 -0.04 0.95 1.03 1xfaA1 GLY 437 H 0.05 0.29 -0.51 -0.55 8.43 7.72 1xfaA1 GLY 437 HA2 0.02 0.05 0.26 -0.51 4.01 3.82 1xfaA1 GLY 437 HA3 -0.07 0.08 0.55 -0.51 4.01 4.06 1xfaA1 ASN 438 H 0.12 0.10 -0.06 -0.55 8.53 8.15 1xfaA1 ASN 438 HA 0.19 0.11 0.40 -0.75 4.76 4.71 1xfaA1 ASN 438 HB2 0.18 -0.09 0.03 -0.04 2.88 2.95 1xfaA1 ASN 438 HB3 0.17 0.10 0.01 -0.04 2.79 3.03 1xfaA1 ASN 438 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1xfaA1 ASN 438 HD22 0.00 -0.07 0.06 -0.04 7.74 7.69 1xfaA1 PRO 439 HA 0.19 0.03 0.73 -0.51 4.44 4.88 1xfaA1 PRO 439 HB2 -0.12 0.19 -0.02 -0.04 2.28 2.29 1xfaA1 PRO 439 HB3 -0.09 -0.01 0.09 -0.04 2.02 1.96 1xfaA1 PRO 439 HG2 0.10 0.03 -0.05 -0.04 2.03 2.07 1xfaA1 PRO 439 HG3 0.11 0.01 0.01 -0.04 2.03 2.12 1xfaA1 PRO 439 HD2 0.18 0.04 0.18 -0.04 3.68 4.05 1xfaA1 PRO 439 HD3 0.30 0.19 0.19 -0.04 3.65 4.29 1xfaA1 VAL 440 H -0.15 0.32 0.19 -0.55 8.24 8.05 1xfaA1 VAL 440 HA 0.17 0.12 0.60 -0.75 4.13 4.27 1xfaA1 VAL 440 HB -0.94 -0.03 -0.12 -0.04 2.12 0.98 1xfaA1 VAL 440 HG13 -0.44 0.03 -0.23 -0.04 0.97 0.29 1xfaA1 VAL 440 HG23 -0.19 -0.02 -0.14 -0.04 0.95 0.55 1xfaA1 LEU 441 H -0.18 0.22 0.18 -0.55 8.37 8.05 1xfaA1 LEU 441 HA -0.03 0.39 0.79 -0.75 4.35 4.74 1xfaA1 LEU 441 HB2 -0.16 -0.13 -0.06 -0.04 1.64 1.26 1xfaA1 LEU 441 HB3 -0.08 0.03 -0.10 -0.04 1.64 1.45 1xfaA1 LEU 441 HG -0.07 -0.04 -0.39 -0.04 1.64 1.11 1xfaA1 LEU 441 HD13 -0.09 -0.02 -0.24 -0.04 0.93 0.53 1xfaA1 LEU 441 HD23 -0.00 0.05 -0.07 -0.04 0.89 0.83 1xfaA1 LYS 442 H -0.04 0.43 0.17 -0.55 8.42 8.42 1xfaA1 LYS 442 HA -0.11 -0.01 0.89 -0.75 4.32 4.33 1xfaA1 LYS 442 HB2 -0.03 0.04 -0.35 -0.04 1.87 1.49 1xfaA1 LYS 442 HB3 -0.01 0.06 -0.03 -0.04 1.79 1.77 1xfaA1 LYS 442 HG2 -0.02 0.00 -0.22 -0.04 1.46 1.19 1xfaA1 LYS 442 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.36 1xfaA1 LYS 442 HD2 0.04 0.02 -0.07 -0.04 1.69 1.64 1xfaA1 LYS 442 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 1xfaA1 LYS 442 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1xfaA1 LYS 442 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1xfaA1 ASN 443 H -0.08 0.14 0.07 -0.55 8.53 8.11 1xfaA1 ASN 443 HA -0.05 -0.01 0.19 -0.75 4.76 4.13 1xfaA1 ASN 443 HB2 -0.02 0.15 0.06 -0.04 2.88 3.02 1xfaA1 ASN 443 HB3 -0.03 -0.03 0.14 -0.04 2.79 2.82 1xfaA1 ASN 443 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.94 1xfaA1 ASN 443 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 1xfaA1 ILE 444 H -0.07 0.73 0.01 -0.55 8.25 8.37 1xfaA1 ILE 444 HA -0.04 0.14 0.63 -0.75 4.18 4.15 1xfaA1 ILE 444 HB -0.06 -0.05 -0.05 -0.04 1.89 1.69 1xfaA1 ILE 444 HG12 -0.06 -0.03 -0.32 -0.04 1.49 1.04 1xfaA1 ILE 444 HG13 -0.05 -0.05 -0.18 -0.04 1.21 0.89 1xfaA1 ILE 444 HG23 -0.03 -0.00 -0.26 -0.04 0.93 0.60 1xfaA1 ILE 444 HD13 0.00 0.05 -0.19 -0.04 0.88 0.70 1xfaA1 ASN 445 H -0.13 0.26 0.16 -0.55 8.53 8.27 1xfaA1 ASN 445 HA -0.16 0.39 1.10 -0.75 4.76 5.33 1xfaA1 ASN 445 HB2 -0.19 0.05 0.10 -0.04 2.88 2.80 1xfaA1 ASN 445 HB3 -0.24 0.00 0.01 -0.04 2.79 2.52 1xfaA1 ASN 445 HD21 -0.07 -0.04 -0.13 -0.04 7.03 6.75 1xfaA1 ASN 445 HD22 -0.08 0.17 -0.16 -0.04 7.74 7.63 1xfaA1 LEU 446 H -0.20 0.65 0.35 -0.55 8.37 8.63 1xfaA1 LEU 446 HA -1.00 0.09 0.60 -0.75 4.35 3.28 1xfaA1 LEU 446 HB2 0.14 -0.00 -0.06 -0.04 1.64 1.67 1xfaA1 LEU 446 HB3 -0.12 0.14 -0.11 -0.04 1.64 1.51 1xfaA1 LEU 446 HG -0.07 -0.04 -0.21 -0.04 1.64 1.28 1xfaA1 LEU 446 HD13 0.02 -0.03 -0.25 -0.04 0.93 0.63 1xfaA1 LEU 446 HD23 0.07 0.01 -0.22 -0.04 0.89 0.71 1xfaA1 ASN 447 H 0.21 0.22 0.08 -0.55 8.53 8.50 1xfaA1 ASN 447 HA 0.04 0.21 0.96 -0.75 4.76 5.21 1xfaA1 ASN 447 HB2 0.01 -0.02 -0.13 -0.04 2.88 2.70 1xfaA1 ASN 447 HB3 0.10 -0.01 0.13 -0.04 2.79 2.97 1xfaA1 ASN 447 HD21 0.04 -0.01 -0.18 -0.04 7.03 6.83 1xfaA1 ASN 447 HD22 0.06 -0.03 -0.38 -0.04 7.74 7.34 1xfaA1 ILE 448 H 0.07 0.89 0.28 -0.55 8.25 8.94 1xfaA1 ILE 448 HA 0.09 0.14 0.99 -0.75 4.18 4.65 1xfaA1 ILE 448 HB 0.08 -0.02 0.10 -0.04 1.89 2.01 1xfaA1 ILE 448 HG12 0.12 -0.04 -0.24 -0.04 1.49 1.29 1xfaA1 ILE 448 HG13 0.11 0.01 -0.16 -0.04 1.21 1.13 1xfaA1 ILE 448 HG23 0.07 0.03 -0.19 -0.04 0.93 0.80 1xfaA1 ILE 448 HD13 0.16 0.05 -0.27 -0.04 0.88 0.79 1xfaA1 GLU 449 H 0.06 0.16 0.13 -0.55 8.60 8.40 1xfaA1 GLU 449 HA 0.04 0.04 0.66 -0.75 4.29 4.27 1xfaA1 GLU 449 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 1xfaA1 GLU 449 HB3 0.03 0.10 0.02 -0.04 1.99 2.10 1xfaA1 GLU 449 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.29 1xfaA1 GLU 449 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.26 1xfaA1 LYS 450 H 0.04 0.02 0.11 -0.55 8.42 8.04 1xfaA1 LYS 450 HA 0.05 0.22 0.21 -0.75 4.32 4.05 1xfaA1 LYS 450 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 1xfaA1 LYS 450 HB3 0.04 0.18 0.02 -0.04 1.79 1.99 1xfaA1 LYS 450 HG2 0.04 -0.11 -0.11 -0.04 1.46 1.24 1xfaA1 LYS 450 HG3 0.03 -0.11 0.12 -0.04 1.46 1.46 1xfaA1 LYS 450 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1xfaA1 LYS 450 HD3 0.03 0.11 0.05 -0.04 1.68 1.83 1xfaA1 LYS 450 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1xfaA1 LYS 450 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1xfaA1 GLY 451 H 0.05 0.14 0.07 -0.55 8.43 8.15 1xfaA1 GLY 451 HA2 0.03 0.00 -0.17 -0.51 4.01 3.36 1xfaA1 GLY 451 HA3 0.03 0.07 0.47 -0.51 4.01 4.06 1xfaA1 GLU 452 H 0.05 0.51 -0.16 -0.55 8.60 8.44 1xfaA1 GLU 452 HA 0.03 0.12 0.69 -0.75 4.29 4.39 1xfaA1 GLU 452 HB2 0.06 0.01 0.09 -0.04 2.09 2.20 1xfaA1 GLU 452 HB3 0.05 -0.11 0.04 -0.04 1.99 1.93 1xfaA1 GLU 452 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 1xfaA1 GLU 452 HG3 0.04 0.13 -0.00 -0.04 2.34 2.47 1xfaA1 MET 453 H 0.04 0.08 0.27 -0.55 8.47 8.32 1xfaA1 MET 453 HA 0.07 0.42 1.10 -0.75 4.52 5.35 1xfaA1 MET 453 HB2 0.03 0.18 0.05 -0.04 2.15 2.36 1xfaA1 MET 453 HB3 0.05 -0.14 0.25 -0.04 2.03 2.15 1xfaA1 MET 453 HG2 0.08 0.18 0.02 -0.04 2.63 2.86 1xfaA1 MET 453 HG3 0.04 0.04 -0.06 -0.04 2.56 2.54 1xfaA1 MET 453 HE3 0.19 0.03 -0.13 -0.04 2.10 2.15 1xfaA1 LEU 454 H 0.09 0.54 0.30 -0.55 8.37 8.75 1xfaA1 LEU 454 HA 0.09 0.20 0.92 -0.75 4.35 4.81 1xfaA1 LEU 454 HB2 0.11 -0.02 -0.06 -0.04 1.64 1.62 1xfaA1 LEU 454 HB3 0.10 -0.05 0.08 -0.04 1.64 1.73 1xfaA1 LEU 454 HG 0.13 -0.01 -0.45 -0.04 1.64 1.27 1xfaA1 LEU 454 HD13 0.14 0.08 -0.31 -0.04 0.93 0.79 1xfaA1 LEU 454 HD23 0.14 -0.02 -0.20 -0.04 0.89 0.77 1xfaA1 ALA 455 H 0.10 0.66 0.39 -0.55 8.40 8.99 1xfaA1 ALA 455 HA 0.12 0.24 1.03 -0.75 4.34 4.98 1xfaA1 ALA 455 HB3 0.11 -0.00 0.01 -0.04 1.41 1.49 1xfaA1 ILE 456 H 0.12 0.69 0.27 -0.55 8.25 8.78 1xfaA1 ILE 456 HA 0.12 0.34 1.02 -0.75 4.18 4.91 1xfaA1 ILE 456 HB 0.11 -0.11 -0.02 -0.04 1.89 1.82 1xfaA1 ILE 456 HG12 0.12 0.07 -0.24 -0.04 1.49 1.40 1xfaA1 ILE 456 HG13 0.11 0.01 -0.33 -0.04 1.21 0.96 1xfaA1 ILE 456 HG23 0.10 -0.00 -0.08 -0.04 0.93 0.91 1xfaA1 ILE 456 HD13 0.09 -0.01 -0.20 -0.04 0.88 0.73 1xfaA1 THR 457 H 0.11 0.63 0.47 -0.55 8.28 8.95 1xfaA1 THR 457 HA 0.09 0.08 0.70 -0.75 4.39 4.51 1xfaA1 THR 457 HB 0.10 0.11 -0.13 -0.04 4.32 4.35 1xfaA1 THR 457 HG23 0.10 -0.00 -0.20 -0.04 1.22 1.08 1xfaA1 GLY 458 H 0.09 0.22 0.19 -0.55 8.43 8.39 1xfaA1 GLY 458 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 1xfaA1 GLY 458 HA3 0.09 0.22 0.89 -0.51 4.01 4.69 1xfaA1 SER 459 H 0.08 0.31 0.17 -0.55 8.46 8.48 1xfaA1 SER 459 HA 0.06 -0.01 0.30 -0.75 4.49 4.09 1xfaA1 SER 459 HB2 0.18 0.04 0.09 -0.04 3.95 4.22 1xfaA1 SER 459 HB3 0.10 0.10 0.15 -0.04 3.93 4.23 1xfaA1 THR 460 H 0.07 0.10 0.15 -0.55 8.28 8.05 1xfaA1 THR 460 HA 0.07 0.03 0.42 -0.75 4.39 4.16 1xfaA1 THR 460 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 1xfaA1 THR 460 HG23 0.04 0.01 0.02 -0.04 1.22 1.24 1xfaA1 GLY 461 H 0.08 0.07 0.14 -0.55 8.43 8.17 1xfaA1 GLY 461 HA2 0.11 -0.07 0.32 -0.51 4.01 3.86 1xfaA1 GLY 461 HA3 0.10 0.13 0.34 -0.51 4.01 4.07 1xfaA1 SER 462 H 0.10 0.04 -0.13 -0.55 8.46 7.92 1xfaA1 SER 462 HA 0.09 0.22 0.89 -0.75 4.49 4.94 1xfaA1 SER 462 HB2 0.12 -0.11 -0.24 -0.04 3.95 3.67 1xfaA1 SER 462 HB3 0.15 0.07 -0.24 -0.04 3.93 3.88 1xfaA1 GLY 463 H 0.11 -0.04 -0.09 -0.55 8.43 7.86 1xfaA1 GLY 463 HA2 0.08 0.02 0.18 -0.51 4.01 3.78 1xfaA1 GLY 463 HA3 0.06 0.41 0.78 -0.51 4.01 4.76 1xfaA1 LYS 464 H 0.09 0.02 -0.08 -0.55 8.42 7.89 1xfaA1 LYS 464 HA 0.08 0.19 0.30 -0.75 4.32 4.13 1xfaA1 LYS 464 HB2 0.09 -0.12 0.06 -0.04 1.87 1.86 1xfaA1 LYS 464 HB3 0.09 0.09 -0.09 -0.04 1.79 1.83 1xfaA1 LYS 464 HG2 0.09 0.12 -0.17 -0.04 1.46 1.46 1xfaA1 LYS 464 HG3 0.09 -0.14 -0.11 -0.04 1.46 1.26 1xfaA1 LYS 464 HD2 0.09 0.04 -0.21 -0.04 1.69 1.57 1xfaA1 LYS 464 HD3 0.09 0.05 -0.41 -0.04 1.68 1.37 1xfaA1 LYS 464 HE2 0.08 -0.10 -0.06 -0.04 2.99 2.87 1xfaA1 LYS 464 HE3 0.07 0.06 -0.10 -0.04 2.99 2.98 1xfaA1 THR 465 H 0.09 0.08 -0.05 -0.55 8.28 7.85 1xfaA1 THR 465 HA 0.11 0.11 0.28 -0.75 4.39 4.13 1xfaA1 THR 465 HB 0.07 -0.01 -0.05 -0.04 4.32 4.29 1xfaA1 THR 465 HG23 0.11 0.03 -0.04 -0.04 1.22 1.28 1xfaA1 SER 466 H 0.07 -0.04 -0.73 -0.55 8.46 7.21 1xfaA1 SER 466 HA 0.15 0.07 0.34 -0.75 4.49 4.30 1xfaA1 SER 466 HB2 0.04 0.03 -0.06 -0.04 3.95 3.92 1xfaA1 SER 466 HB3 -0.02 0.05 -0.23 -0.04 3.93 3.69 1xfaA1 LEU 467 H 0.03 0.63 -0.08 -0.55 8.37 8.40 1xfaA1 LEU 467 HA -0.04 0.01 0.25 -0.75 4.35 3.82 1xfaA1 LEU 467 HB2 0.02 0.05 0.02 -0.04 1.64 1.69 1xfaA1 LEU 467 HB3 0.04 0.12 0.04 -0.04 1.64 1.79 1xfaA1 LEU 467 HG 0.02 -0.00 -0.29 -0.04 1.64 1.32 1xfaA1 LEU 467 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1xfaA1 LEU 467 HD23 0.06 -0.00 -0.16 -0.04 0.89 0.74 1xfaA1 LEU 468 H 0.02 0.27 -0.68 -0.55 8.37 7.43 1xfaA1 LEU 468 HA -0.02 0.07 0.33 -0.75 4.35 3.98 1xfaA1 LEU 468 HB2 0.05 0.14 0.04 -0.04 1.64 1.83 1xfaA1 LEU 468 HB3 -0.09 0.00 -0.14 -0.04 1.64 1.38 1xfaA1 LEU 468 HG 0.12 0.02 -0.12 -0.04 1.64 1.61 1xfaA1 LEU 468 HD13 0.08 0.03 -0.21 -0.04 0.93 0.79 1xfaA1 LEU 468 HD23 0.28 -0.02 -0.20 -0.04 0.89 0.91 1xfaA1 MET 469 H -0.03 0.37 -0.06 -0.55 8.47 8.21 1xfaA1 MET 469 HA -0.17 0.03 0.30 -0.75 4.52 3.93 1xfaA1 MET 469 HB2 0.17 0.11 0.05 -0.04 2.15 2.44 1xfaA1 MET 469 HB3 0.16 -0.06 -0.10 -0.04 2.03 1.98 1xfaA1 MET 469 HG2 -0.04 0.20 0.03 -0.04 2.63 2.78 1xfaA1 MET 469 HG3 -0.04 -0.05 -0.07 -0.04 2.56 2.36 1xfaA1 MET 469 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 1xfaA1 LEU 470 H -0.06 0.42 -0.65 -0.55 8.37 7.54 1xfaA1 LEU 470 HA -0.10 0.08 0.39 -0.75 4.35 3.97 1xfaA1 LEU 470 HB2 -0.10 -0.04 -0.05 -0.04 1.64 1.41 1xfaA1 LEU 470 HB3 -0.06 0.20 0.03 -0.04 1.64 1.77 1xfaA1 LEU 470 HG -0.07 0.04 -0.19 -0.04 1.64 1.38 1xfaA1 LEU 470 HD13 -0.16 0.07 -0.30 -0.04 0.93 0.49 1xfaA1 LEU 470 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.53 1xfaA1 ILE 471 H -0.05 0.38 -0.10 -0.55 8.25 7.93 1xfaA1 ILE 471 HA 0.01 0.04 0.32 -0.75 4.18 3.80 1xfaA1 ILE 471 HB -0.09 0.08 0.05 -0.04 1.89 1.90 1xfaA1 ILE 471 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.32 1xfaA1 ILE 471 HG13 -0.03 0.20 0.05 -0.04 1.21 1.39 1xfaA1 ILE 471 HG23 -0.27 -0.01 -0.18 -0.04 0.93 0.43 1xfaA1 ILE 471 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.64 1xfaA1 LEU 472 H -0.10 0.40 -0.38 -0.55 8.37 7.74 1xfaA1 LEU 472 HA -0.07 0.09 0.41 -0.75 4.35 4.02 1xfaA1 LEU 472 HB2 -0.19 -0.04 0.04 -0.04 1.64 1.41 1xfaA1 LEU 472 HB3 -0.14 -0.03 0.00 -0.04 1.64 1.43 1xfaA1 LEU 472 HG -0.30 0.04 -0.14 -0.04 1.64 1.20 1xfaA1 LEU 472 HD13 -0.83 -0.04 -0.12 -0.04 0.93 -0.09 1xfaA1 LEU 472 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 1xfaA1 GLY 473 H -0.03 0.41 -0.69 -0.55 8.43 7.57 1xfaA1 GLY 473 HA2 -0.02 0.10 0.29 -0.51 4.01 3.87 1xfaA1 GLY 473 HA3 -0.01 0.05 0.43 -0.51 4.01 3.97 1xfaA1 GLU 474 H -0.04 0.66 -0.04 -0.55 8.60 8.63 1xfaA1 GLU 474 HA -0.01 0.14 0.63 -0.75 4.29 4.30 1xfaA1 GLU 474 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.04 1xfaA1 GLU 474 HB3 0.05 -0.11 0.04 -0.04 1.99 1.94 1xfaA1 GLU 474 HG2 -0.06 0.12 -0.21 -0.04 2.34 2.14 1xfaA1 GLU 474 HG3 -0.07 -0.08 -0.06 -0.04 2.34 2.09 1xfaA1 LEU 475 H -0.07 0.29 -0.15 -0.55 8.37 7.89 1xfaA1 LEU 475 HA -0.23 0.13 0.73 -0.75 4.35 4.23 1xfaA1 LEU 475 HB2 -0.43 -0.04 -0.31 -0.04 1.64 0.82 1xfaA1 LEU 475 HB3 -0.24 -0.03 -0.19 -0.04 1.64 1.14 1xfaA1 LEU 475 HG -0.40 0.11 -0.26 -0.04 1.64 1.05 1xfaA1 LEU 475 HD13 -1.38 0.01 -0.02 -0.04 0.93 -0.50 1xfaA1 LEU 475 HD23 -0.52 -0.04 -0.24 -0.04 0.89 0.05 1xfaA1 GLU 476 H -0.13 0.13 0.06 -0.55 8.60 8.12 1xfaA1 GLU 476 HA -0.09 0.50 1.71 -0.75 4.29 5.66 1xfaA1 GLU 476 HB2 -0.04 0.05 -0.01 -0.04 2.09 2.05 1xfaA1 GLU 476 HB3 -0.05 0.08 -0.01 -0.04 1.99 1.97 1xfaA1 GLU 476 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.17 1xfaA1 GLU 476 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.26 1xfaA1 ALA 477 H -0.07 0.22 0.09 -0.55 8.40 8.10 1xfaA1 ALA 477 HA -0.13 0.04 0.57 -0.75 4.34 4.07 1xfaA1 ALA 477 HB3 -0.07 0.05 0.08 -0.04 1.41 1.43 1xfaA1 SER 478 H -0.11 0.14 0.47 -0.55 8.46 8.42 1xfaA1 SER 478 HA 0.04 -0.01 0.35 -0.75 4.49 4.11 1xfaA1 SER 478 HB2 -0.04 0.01 -0.02 -0.04 3.95 3.86 1xfaA1 SER 478 HB3 0.33 -0.01 0.06 -0.04 3.93 4.26 1xfaA1 GLU 479 H -0.08 0.33 -0.09 -0.55 8.60 8.21 1xfaA1 GLU 479 HA -0.00 0.14 0.79 -0.75 4.29 4.47 1xfaA1 GLU 479 HB2 -0.05 -0.10 -0.01 -0.04 2.09 1.89 1xfaA1 GLU 479 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1xfaA1 GLU 479 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 1xfaA1 GLU 479 HG3 0.09 -0.02 -0.51 -0.04 2.34 1.86 1xfaA1 GLY 480 H -0.02 0.00 0.16 -0.55 8.43 8.02 1xfaA1 GLY 480 HA2 -0.03 -0.06 0.43 -0.51 4.01 3.84 1xfaA1 GLY 480 HA3 -0.05 0.23 0.41 -0.51 4.01 4.09 1xfaA1 ILE 481 H -0.04 0.45 0.25 -0.55 8.25 8.37 1xfaA1 ILE 481 HA -0.03 0.21 0.86 -0.75 4.18 4.47 1xfaA1 ILE 481 HB -0.03 -0.10 0.03 -0.04 1.89 1.75 1xfaA1 ILE 481 HG12 -0.02 0.00 -0.02 -0.04 1.49 1.41 1xfaA1 ILE 481 HG13 -0.02 0.04 -0.16 -0.04 1.21 1.03 1xfaA1 ILE 481 HG23 -0.02 0.01 -0.03 -0.04 0.93 0.84 1xfaA1 ILE 481 HD13 -0.03 0.02 0.06 -0.04 0.88 0.89 1xfaA1 ILE 482 H -0.03 0.23 0.11 -0.55 8.25 8.01 1xfaA1 ILE 482 HA -0.01 0.26 1.06 -0.75 4.18 4.73 1xfaA1 ILE 482 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 1xfaA1 ILE 482 HG12 -0.03 -0.02 -0.05 -0.04 1.49 1.36 1xfaA1 ILE 482 HG13 -0.04 -0.03 -0.72 -0.04 1.21 0.38 1xfaA1 ILE 482 HG23 0.05 0.01 -0.18 -0.04 0.93 0.77 1xfaA1 ILE 482 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.64 1xfaA1 LYS 483 H 0.01 0.59 0.31 -0.55 8.42 8.77 1xfaA1 LYS 483 HA -0.07 0.24 1.11 -0.75 4.32 4.85 1xfaA1 LYS 483 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 1xfaA1 LYS 483 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1xfaA1 LYS 483 HG2 -0.03 0.06 -0.14 -0.04 1.46 1.31 1xfaA1 LYS 483 HG3 -0.02 -0.07 -0.15 -0.04 1.46 1.18 1xfaA1 LYS 483 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1xfaA1 LYS 483 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 1xfaA1 LYS 483 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.89 1xfaA1 LYS 483 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1xfaA1 HIS 484 H -0.18 0.44 0.30 -0.55 8.41 8.43 1xfaA1 HIS 484 HA 0.00 0.26 0.54 -0.75 4.63 4.69 1xfaA1 HIS 484 HB2 0.01 0.11 0.11 -0.04 3.26 3.45 1xfaA1 HIS 484 HB3 0.00 -0.02 -0.17 -0.04 3.20 2.97 1xfaA1 HIS 484 HD2 -0.02 -0.06 -0.19 -0.04 6.97 6.66 1xfaA1 HIS 484 HE1 -0.01 0.01 -0.15 -0.04 7.75 7.56 1xfaA1 SER 485 H 0.18 0.39 0.18 -0.55 8.46 8.66 1xfaA1 SER 485 HA -0.01 0.16 0.67 -0.75 4.49 4.55 1xfaA1 SER 485 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.96 1xfaA1 SER 485 HB3 -0.05 0.06 -0.08 -0.04 3.93 3.82 1xfaA1 GLY 486 H 0.04 0.07 0.16 -0.55 8.43 8.14 1xfaA1 GLY 486 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 1xfaA1 GLY 486 HA3 0.04 0.22 0.75 -0.51 4.01 4.51 1xfaA1 ARG 487 H 0.01 0.10 0.22 -0.55 8.46 8.23 1xfaA1 ARG 487 HA 0.01 0.08 0.57 -0.75 4.34 4.25 1xfaA1 ARG 487 HB2 -0.03 -0.03 0.25 -0.04 1.90 2.05 1xfaA1 ARG 487 HB3 -0.02 0.11 0.10 -0.04 1.80 1.95 1xfaA1 ARG 487 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 1xfaA1 ARG 487 HG3 0.01 -0.13 0.13 -0.04 1.67 1.64 1xfaA1 ARG 487 HD2 0.01 0.07 0.10 -0.04 3.22 3.36 1xfaA1 ARG 487 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 1xfaA1 VAL 488 H -0.02 0.19 0.23 -0.55 8.24 8.10 1xfaA1 VAL 488 HA -0.15 0.25 0.99 -0.75 4.13 4.47 1xfaA1 VAL 488 HB -0.11 0.04 -0.11 -0.04 2.12 1.91 1xfaA1 VAL 488 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.87 1xfaA1 VAL 488 HG23 -0.08 0.00 -0.22 -0.04 0.95 0.61 1xfaA1 SER 489 H -0.25 0.69 0.32 -0.55 8.46 8.67 1xfaA1 SER 489 HA 0.03 0.10 0.89 -0.75 4.49 4.75 1xfaA1 SER 489 HB2 -0.26 -0.01 -0.13 -0.04 3.95 3.51 1xfaA1 SER 489 HB3 -0.28 -0.05 0.07 -0.04 3.93 3.63 1xfaA1 PHE 490 H 0.23 0.20 0.15 -0.55 8.34 8.36 1xfaA1 PHE 490 HA 0.06 0.23 0.96 -0.75 4.62 5.12 1xfaA1 PHE 490 HB2 0.03 0.02 -0.08 -0.04 3.15 3.08 1xfaA1 PHE 490 HB3 0.07 0.01 0.07 -0.04 3.06 3.17 1xfaA1 PHE 490 HD2 0.06 0.07 -0.06 -0.04 7.28 7.31 1xfaA1 PHE 490 HE2 0.05 -0.04 -0.12 -0.04 7.38 7.23 1xfaA1 PHE 490 HZ 0.05 -0.09 -0.06 -0.04 7.32 7.18 1xfaA1 CYS 491 H -0.27 0.52 0.22 -0.55 8.50 8.42 1xfaA1 CYS 491 HA -0.19 0.15 0.81 -0.75 4.58 4.60 1xfaA1 CYS 491 HB2 -0.03 0.06 -0.09 -0.04 2.97 2.88 1xfaA1 CYS 491 HB3 -0.07 -0.07 0.23 -0.04 2.97 3.02 1xfaA1 SER 492 H -0.43 0.16 0.01 -0.55 8.46 7.65 1xfaA1 SER 492 HA -0.40 0.01 0.40 -0.75 4.49 3.75 1xfaA1 SER 492 HB2 0.14 -0.14 0.14 -0.04 3.95 4.05 1xfaA1 SER 492 HB3 -0.10 0.02 0.07 -0.04 3.93 3.88 1xfaA1 GLN 493 H 0.11 0.04 0.13 -0.55 8.47 8.20 1xfaA1 GLN 493 HA 0.04 0.34 0.37 -0.75 4.36 4.36 1xfaA1 GLN 493 HB2 0.13 -0.01 -0.02 -0.04 2.15 2.21 1xfaA1 GLN 493 HB3 0.07 -0.01 0.01 -0.04 2.02 2.06 1xfaA1 GLN 493 HG2 0.07 0.06 -0.15 -0.04 2.40 2.34 1xfaA1 GLN 493 HG3 0.12 -0.05 0.04 -0.04 2.39 2.45 1xfaA1 GLN 493 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.88 1xfaA1 GLN 493 HE22 0.04 0.09 -0.04 -0.04 7.69 7.74 1xfaA1 PHE 494 H 0.25 -0.00 -0.21 -0.55 8.34 7.83 1xfaA1 PHE 494 HA 0.09 0.07 0.57 -0.75 4.62 4.60 1xfaA1 PHE 494 HB2 0.07 0.04 0.01 -0.04 3.15 3.23 1xfaA1 PHE 494 HB3 0.10 -0.06 0.06 -0.04 3.06 3.12 1xfaA1 PHE 494 HD2 0.11 -0.04 -0.12 -0.04 7.28 7.19 1xfaA1 PHE 494 HE2 0.11 -0.04 -0.07 -0.04 7.38 7.33 1xfaA1 PHE 494 HZ 0.08 -0.04 -0.04 -0.04 7.32 7.29 1xfaA1 SER 495 H -0.24 0.14 0.07 -0.55 8.46 7.88 1xfaA1 SER 495 HA -0.13 0.13 0.47 -0.75 4.49 4.20 1xfaA1 SER 495 HB2 -0.26 -0.07 -0.01 -0.04 3.95 3.57 1xfaA1 SER 495 HB3 -0.22 0.11 -0.28 -0.04 3.93 3.50 1xfaA1 TRP 496 H -0.16 0.23 0.14 -0.55 7.97 7.64 1xfaA1 TRP 496 HA -0.30 0.14 0.88 -0.75 4.62 4.58 1xfaA1 TRP 496 HB2 0.10 -0.03 -0.08 -0.04 3.23 3.18 1xfaA1 TRP 496 HB3 0.26 0.01 -0.09 -0.04 3.23 3.38 1xfaA1 TRP 496 HD1 0.02 0.20 0.12 -0.04 7.22 7.53 1xfaA1 TRP 496 HE1 -0.02 0.01 0.06 -0.04 10.20 10.21 1xfaA1 TRP 496 HE3 0.04 -0.06 -0.28 -0.04 7.59 7.25 1xfaA1 TRP 496 HZ2 0.03 0.07 0.02 -0.04 7.44 7.52 1xfaA1 TRP 496 HZ3 0.03 -0.03 -0.06 -0.04 7.13 7.03 1xfaA1 TRP 496 HH2 0.03 0.06 -0.01 -0.04 7.19 7.24 1xfaA1 ILE 497 H 0.09 0.14 0.09 -0.55 8.25 8.03 1xfaA1 ILE 497 HA -0.20 0.26 0.82 -0.75 4.18 4.31 1xfaA1 ILE 497 HB -0.03 -0.27 -0.07 -0.04 1.89 1.48 1xfaA1 ILE 497 HG12 -0.16 0.04 -0.51 -0.04 1.49 0.82 1xfaA1 ILE 497 HG13 -0.11 -0.00 -0.30 -0.04 1.21 0.76 1xfaA1 ILE 497 HG23 -0.06 0.02 -0.30 -0.04 0.93 0.54 1xfaA1 ILE 497 HD13 -0.20 0.06 -0.16 -0.04 0.88 0.54 1xfaA1 MET 498 H -0.05 0.24 0.02 -0.55 8.47 8.14 1xfaA1 MET 498 HA 0.15 0.10 0.66 -0.75 4.52 4.68 1xfaA1 MET 498 HB2 0.14 0.06 0.03 -0.04 2.15 2.34 1xfaA1 MET 498 HB3 0.33 0.01 -0.02 -0.04 2.03 2.31 1xfaA1 MET 498 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.53 1xfaA1 MET 498 HG3 0.02 0.03 -0.34 -0.04 2.56 2.23 1xfaA1 MET 498 HE3 0.07 0.00 -0.08 -0.04 2.10 2.05 1xfaA1 PRO 499 HA 0.00 0.07 0.38 -0.51 4.44 4.39 1xfaA1 PRO 499 HB2 0.02 0.05 0.12 -0.04 2.28 2.42 1xfaA1 PRO 499 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1xfaA1 PRO 499 HG2 0.04 0.08 0.13 -0.04 2.03 2.23 1xfaA1 PRO 499 HG3 0.03 -0.19 0.18 -0.04 2.03 2.02 1xfaA1 PRO 499 HD2 0.07 0.15 0.20 -0.04 3.68 4.05 1xfaA1 PRO 499 HD3 0.08 0.12 0.26 -0.04 3.65 4.08 1xfaA1 GLY 500 H -0.02 0.49 0.32 -0.55 8.43 8.68 1xfaA1 GLY 500 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.77 1xfaA1 GLY 500 HA3 -0.02 0.16 0.61 -0.51 4.01 4.25 1xfaA1 THR 501 H -0.04 0.09 0.13 -0.55 8.28 7.92 1xfaA1 THR 501 HA -0.04 0.31 0.68 -0.75 4.39 4.59 1xfaA1 THR 501 HB -0.03 0.12 -0.11 -0.04 4.32 4.26 1xfaA1 THR 501 HG23 -0.04 0.01 0.02 -0.04 1.22 1.16 1xfaA1 ILE 502 H -0.01 0.43 0.12 -0.55 8.25 8.24 1xfaA1 ILE 502 HA -0.03 0.07 0.36 -0.75 4.18 3.83 1xfaA1 ILE 502 HB 0.05 0.00 0.18 -0.04 1.89 2.09 1xfaA1 ILE 502 HG12 0.02 -0.00 -0.01 -0.04 1.49 1.46 1xfaA1 ILE 502 HG13 0.01 0.14 0.06 -0.04 1.21 1.38 1xfaA1 ILE 502 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.85 1xfaA1 ILE 502 HD13 0.24 -0.00 -0.04 -0.04 0.88 1.04 1xfaA1 LYS 503 H 0.01 0.54 0.04 -0.55 8.42 8.45 1xfaA1 LYS 503 HA 0.11 0.04 0.36 -0.75 4.32 4.08 1xfaA1 LYS 503 HB2 0.00 0.02 0.09 -0.04 1.87 1.95 1xfaA1 LYS 503 HB3 -0.10 -0.04 0.08 -0.04 1.79 1.69 1xfaA1 LYS 503 HG2 -0.34 0.01 -0.34 -0.04 1.46 0.75 1xfaA1 LYS 503 HG3 -0.72 -0.02 -0.03 -0.04 1.46 0.65 1xfaA1 LYS 503 HD2 -0.27 0.00 -0.07 -0.04 1.69 1.32 1xfaA1 LYS 503 HD3 -0.58 0.01 -0.09 -0.04 1.68 0.98 1xfaA1 LYS 503 HE2 -0.19 -0.01 -0.05 -0.04 2.99 2.69 1xfaA1 LYS 503 HE3 -0.26 0.01 -0.05 -0.04 2.99 2.65 1xfaA1 GLU 504 H -0.07 -0.01 -0.27 -0.55 8.60 7.69 1xfaA1 GLU 504 HA -0.11 0.03 0.29 -0.75 4.29 3.74 1xfaA1 GLU 504 HB2 -0.06 -0.17 0.16 -0.04 2.09 1.98 1xfaA1 GLU 504 HB3 -0.05 0.11 -0.06 -0.04 1.99 1.96 1xfaA1 GLU 504 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 1xfaA1 GLU 504 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.20 1xfaA1 ASN 505 H -0.06 0.63 -0.32 -0.55 8.53 8.22 1xfaA1 ASN 505 HA -0.09 -0.01 0.31 -0.75 4.76 4.21 1xfaA1 ASN 505 HB2 -0.09 0.12 0.12 -0.04 2.88 3.00 1xfaA1 ASN 505 HB3 -0.17 0.01 -0.08 -0.04 2.79 2.51 1xfaA1 ASN 505 HD21 -0.05 0.41 -0.15 -0.04 7.03 7.20 1xfaA1 ASN 505 HD22 -0.06 0.13 -0.34 -0.04 7.74 7.42 1xfaA1 ILE 506 H -0.06 0.32 -0.23 -0.55 8.25 7.73 1xfaA1 ILE 506 HA -0.09 0.11 0.55 -0.75 4.18 4.00 1xfaA1 ILE 506 HB 0.09 -0.03 0.09 -0.04 1.89 2.00 1xfaA1 ILE 506 HG12 -0.06 0.06 -0.03 -0.04 1.49 1.42 1xfaA1 ILE 506 HG13 -0.02 0.26 0.06 -0.04 1.21 1.47 1xfaA1 ILE 506 HG23 -0.07 -0.02 -0.32 -0.04 0.93 0.48 1xfaA1 ILE 506 HD13 -0.01 -0.06 -0.07 -0.04 0.88 0.70 1xfaA1 ILE 507 H -0.15 0.47 0.01 -0.55 8.25 8.03 1xfaA1 ILE 507 HA -0.30 0.24 0.67 -0.75 4.18 4.04 1xfaA1 ILE 507 HB -0.10 0.01 0.05 -0.04 1.89 1.80 1xfaA1 ILE 507 HG12 -0.24 0.22 -0.09 -0.04 1.49 1.33 1xfaA1 ILE 507 HG13 -0.15 0.03 -0.27 -0.04 1.21 0.78 1xfaA1 ILE 507 HG23 -0.59 -0.02 -0.09 -0.04 0.93 0.18 1xfaA1 ILE 507 HD13 -0.45 -0.05 -0.08 -0.04 0.88 0.25 1xfaA1 ARG 508 H -0.04 0.28 -0.56 -0.55 8.46 7.59 1xfaA1 ARG 508 HA 0.00 -0.04 0.59 -0.75 4.34 4.13 1xfaA1 ARG 508 HB2 -0.02 0.44 0.13 -0.04 1.90 2.41 1xfaA1 ARG 508 HB3 0.05 -0.03 0.02 -0.04 1.80 1.80 1xfaA1 ARG 508 HG2 -0.00 -0.09 0.02 -0.04 1.67 1.55 1xfaA1 ARG 508 HG3 0.01 -0.05 -0.08 -0.04 1.67 1.51 1xfaA1 ARG 508 HD2 0.07 0.03 -0.18 -0.04 3.22 3.10 1xfaA1 ARG 508 HD3 0.04 -0.06 -0.08 -0.04 3.22 3.08 1xfaA1 GLY 509 H 0.04 0.13 0.21 -0.55 8.43 8.27 1xfaA1 GLY 509 HA2 0.06 -0.06 0.34 -0.51 4.01 3.84 1xfaA1 GLY 509 HA3 0.08 0.15 0.67 -0.51 4.01 4.40 1xfaA1 VAL 510 H 0.10 0.31 -0.35 -0.55 8.24 7.74 1xfaA1 VAL 510 HA 0.12 0.12 0.84 -0.75 4.13 4.45 1xfaA1 VAL 510 HB 0.28 0.04 -0.20 -0.04 2.12 2.21 1xfaA1 VAL 510 HG13 0.25 0.06 -0.06 -0.04 0.97 1.18 1xfaA1 VAL 510 HG23 0.16 0.02 -0.21 -0.04 0.95 0.88 1xfaA1 SER 511 H 0.12 0.11 0.13 -0.55 8.46 8.27 1xfaA1 SER 511 HA 0.12 0.02 0.53 -0.75 4.49 4.41 1xfaA1 SER 511 HB2 0.09 0.03 0.06 -0.04 3.95 4.08 1xfaA1 SER 511 HB3 0.07 -0.01 0.11 -0.04 3.93 4.07 1xfaA1 TYR 512 H 0.22 0.06 0.18 -0.55 8.29 8.20 1xfaA1 TYR 512 HA 0.20 0.18 0.55 -0.75 4.56 4.74 1xfaA1 TYR 512 HB2 -0.01 0.10 0.08 -0.04 3.06 3.19 1xfaA1 TYR 512 HB3 0.02 -0.03 0.08 -0.04 2.98 3.01 1xfaA1 TYR 512 HD2 -0.06 0.08 -0.05 -0.04 7.15 7.08 1xfaA1 TYR 512 HE2 -0.33 0.02 -0.06 -0.04 6.85 6.44 1xfaA1 ASP 513 H -0.45 0.20 -0.05 -0.55 8.40 7.55 1xfaA1 ASP 513 HA -0.22 0.11 0.60 -0.75 4.63 4.38 1xfaA1 ASP 513 HB2 -0.02 0.24 -0.16 -0.04 2.71 2.73 1xfaA1 ASP 513 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1xfaA1 GLU 514 H -0.49 0.24 0.05 -0.55 8.60 7.86 1xfaA1 GLU 514 HA -0.25 0.06 0.37 -0.75 4.29 3.72 1xfaA1 GLU 514 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 1xfaA1 GLU 514 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1xfaA1 GLU 514 HG2 0.07 0.03 -0.04 -0.04 2.34 2.36 1xfaA1 GLU 514 HG3 0.08 0.00 -0.14 -0.04 2.34 2.24 1xfaA1 TYR 515 H 0.09 0.03 -0.42 -0.55 8.29 7.44 1xfaA1 TYR 515 HA 0.01 0.06 0.38 -0.75 4.56 4.26 1xfaA1 TYR 515 HB2 -0.03 0.01 0.08 -0.04 3.06 3.08 1xfaA1 TYR 515 HB3 -0.03 -0.20 0.16 -0.04 2.98 2.86 1xfaA1 TYR 515 HD2 -0.01 -0.00 -0.07 -0.04 7.15 7.02 1xfaA1 TYR 515 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.79 1xfaA1 ARG 516 H 0.26 0.08 0.05 -0.55 8.46 8.30 1xfaA1 ARG 516 HA 0.12 0.07 0.36 -0.75 4.34 4.14 1xfaA1 ARG 516 HB2 0.05 -0.04 0.15 -0.04 1.90 2.01 1xfaA1 ARG 516 HB3 0.08 -0.00 0.11 -0.04 1.80 1.94 1xfaA1 ARG 516 HG2 -0.21 0.03 -0.10 -0.04 1.67 1.35 1xfaA1 ARG 516 HG3 -0.07 0.01 0.05 -0.04 1.67 1.62 1xfaA1 ARG 516 HD2 -0.17 -0.08 0.01 -0.04 3.22 2.93 1xfaA1 ARG 516 HD3 -0.60 -0.02 -0.02 -0.04 3.22 2.53 1xfaA1 TYR 517 H 0.30 0.47 -0.41 -0.55 8.29 8.10 1xfaA1 TYR 517 HA 0.32 0.07 0.35 -0.75 4.56 4.55 1xfaA1 TYR 517 HB2 0.25 -0.04 -0.02 -0.04 3.06 3.21 1xfaA1 TYR 517 HB3 0.10 0.12 0.04 -0.04 2.98 3.20 1xfaA1 TYR 517 HD2 -0.06 0.07 -0.06 -0.04 7.15 7.06 1xfaA1 TYR 517 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.73 1xfaA1 LYS 518 H 0.13 0.53 0.15 -0.55 8.42 8.68 1xfaA1 LYS 518 HA -0.17 -0.09 0.39 -0.75 4.32 3.70 1xfaA1 LYS 518 HB2 -0.17 0.09 0.20 -0.04 1.87 1.94 1xfaA1 LYS 518 HB3 -0.10 -0.08 0.03 -0.04 1.79 1.60 1xfaA1 LYS 518 HG2 0.17 0.16 0.23 -0.04 1.46 1.98 1xfaA1 LYS 518 HG3 0.03 -0.07 0.03 -0.04 1.46 1.41 1xfaA1 LYS 518 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1xfaA1 LYS 518 HD3 0.10 -0.06 0.04 -0.04 1.68 1.72 1xfaA1 LYS 518 HE2 0.07 -0.02 0.00 -0.04 2.99 3.00 1xfaA1 LYS 518 HE3 0.14 -0.01 0.02 -0.04 2.99 3.10 1xfaA1 SER 519 H -0.22 0.63 -0.27 -0.55 8.46 8.05 1xfaA1 SER 519 HA -0.18 -0.03 0.44 -0.75 4.49 3.96 1xfaA1 SER 519 HB2 -0.13 0.00 0.01 -0.04 3.95 3.79 1xfaA1 SER 519 HB3 -0.40 -0.07 0.01 -0.04 3.93 3.43 1xfaA1 VAL 520 H -0.06 0.59 -0.01 -0.55 8.24 8.21 1xfaA1 VAL 520 HA -0.05 0.06 0.47 -0.75 4.13 3.86 1xfaA1 VAL 520 HB 0.01 0.02 0.18 -0.04 2.12 2.29 1xfaA1 VAL 520 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1xfaA1 VAL 520 HG23 0.12 0.12 0.01 -0.04 0.95 1.16 1xfaA1 VAL 521 H -0.29 0.74 0.02 -0.55 8.24 8.16 1xfaA1 VAL 521 HA -0.18 -0.00 0.26 -0.75 4.13 3.45 1xfaA1 VAL 521 HB -0.32 0.14 0.06 -0.04 2.12 1.95 1xfaA1 VAL 521 HG13 -0.15 -0.05 -0.18 -0.04 0.97 0.55 1xfaA1 VAL 521 HG23 -0.87 0.05 -0.04 -0.04 0.95 0.04 1xfaA1 LYS 522 H -0.15 0.56 -0.37 -0.55 8.42 7.91 1xfaA1 LYS 522 HA -0.08 -0.13 0.45 -0.75 4.32 3.80 1xfaA1 LYS 522 HB2 -0.10 0.07 0.12 -0.04 1.87 1.92 1xfaA1 LYS 522 HB3 -0.10 0.14 0.19 -0.04 1.79 1.97 1xfaA1 LYS 522 HG2 -0.06 -0.00 -0.20 -0.04 1.46 1.15 1xfaA1 LYS 522 HG3 -0.06 -0.09 0.01 -0.04 1.46 1.28 1xfaA1 LYS 522 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1xfaA1 LYS 522 HD3 -0.08 0.06 -0.01 -0.04 1.68 1.61 1xfaA1 LYS 522 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1xfaA1 LYS 522 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 1xfaA1 ALA 523 H -0.08 0.72 0.04 -0.55 8.40 8.53 1xfaA1 ALA 523 HA -0.05 -0.04 0.34 -0.75 4.34 3.84 1xfaA1 ALA 523 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1xfaA1 CYS 524 H -0.05 0.72 -0.24 -0.55 8.50 8.38 1xfaA1 CYS 524 HA 0.01 0.09 0.49 -0.75 4.58 4.43 1xfaA1 CYS 524 HB2 -0.05 0.07 -0.00 -0.04 2.97 2.94 1xfaA1 CYS 524 HB3 -0.02 -0.08 0.08 -0.04 2.97 2.90 1xfaA1 GLN 525 H -0.04 0.52 -0.68 -0.55 8.47 7.72 1xfaA1 GLN 525 HA -0.04 0.05 0.34 -0.75 4.36 3.96 1xfaA1 GLN 525 HB2 0.00 0.18 0.07 -0.04 2.15 2.36 1xfaA1 GLN 525 HB3 -0.01 -0.15 0.18 -0.04 2.02 2.00 1xfaA1 GLN 525 HG2 0.01 0.17 -0.44 -0.04 2.40 2.09 1xfaA1 GLN 525 HG3 0.02 -0.05 -0.09 -0.04 2.39 2.23 1xfaA1 GLN 525 HE21 -0.03 -0.09 0.00 -0.04 6.97 6.81 1xfaA1 GLN 525 HE22 -0.02 0.34 -0.03 -0.04 7.69 7.93 1xfaA1 LEU 526 H -0.07 0.63 -0.09 -0.55 8.37 8.29 1xfaA1 LEU 526 HA -0.06 0.08 0.53 -0.75 4.35 4.15 1xfaA1 LEU 526 HB2 -0.10 0.17 0.07 -0.04 1.64 1.74 1xfaA1 LEU 526 HB3 -0.07 -0.12 0.03 -0.04 1.64 1.45 1xfaA1 LEU 526 HG -0.06 0.11 -0.20 -0.04 1.64 1.45 1xfaA1 LEU 526 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 1xfaA1 LEU 526 HD23 -0.05 -0.03 -0.15 -0.04 0.89 0.62 1xfaA1 GLN 527 H -0.07 0.25 -0.16 -0.55 8.47 7.94 1xfaA1 GLN 527 HA -0.07 0.05 0.38 -0.75 4.36 3.96 1xfaA1 GLN 527 HB2 -0.07 0.07 0.02 -0.04 2.15 2.13 1xfaA1 GLN 527 HB3 -0.06 0.02 0.01 -0.04 2.02 1.95 1xfaA1 GLN 527 HG2 -0.05 0.05 -0.04 -0.04 2.40 2.32 1xfaA1 GLN 527 HG3 -0.05 0.01 -0.14 -0.04 2.39 2.17 1xfaA1 GLN 527 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.86 1xfaA1 GLN 527 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.59 1xfaA1 GLN 528 H -0.07 0.20 -0.27 -0.55 8.47 7.79 1xfaA1 GLN 528 HA -0.07 0.09 0.32 -0.75 4.36 3.94 1xfaA1 GLN 528 HB2 -0.05 0.13 0.01 -0.04 2.15 2.20 1xfaA1 GLN 528 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.96 1xfaA1 GLN 528 HG2 -0.03 0.00 0.02 -0.04 2.40 2.35 1xfaA1 GLN 528 HG3 -0.04 0.00 -0.00 -0.04 2.39 2.31 1xfaA1 GLN 528 HE21 -0.02 0.05 0.05 -0.04 6.97 7.01 1xfaA1 GLN 528 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1xfaA1 ASP 529 H -0.12 0.14 -0.80 -0.55 8.40 7.07 1xfaA1 ASP 529 HA -0.26 0.14 0.70 -0.75 4.63 4.46 1xfaA1 ASP 529 HB2 -0.12 0.13 0.18 -0.04 2.71 2.86 1xfaA1 ASP 529 HB3 -0.19 -0.03 -0.02 -0.04 2.70 2.42 1xfaA1 ILE 530 H -0.18 0.71 0.16 -0.55 8.25 8.39 1xfaA1 ILE 530 HA -0.41 0.03 0.27 -0.75 4.18 3.32 1xfaA1 ILE 530 HB 0.03 -0.20 -0.17 -0.04 1.89 1.51 1xfaA1 ILE 530 HG12 -0.08 0.16 0.08 -0.04 1.49 1.61 1xfaA1 ILE 530 HG13 -0.06 0.07 -0.30 -0.04 1.21 0.88 1xfaA1 ILE 530 HG23 0.00 0.07 0.02 -0.04 0.93 0.99 1xfaA1 ILE 530 HD13 -0.00 -0.06 -0.04 -0.04 0.88 0.74 1xfaA1 THR 531 H -0.22 0.24 -0.78 -0.55 8.28 6.98 1xfaA1 THR 531 HA -0.07 0.09 0.55 -0.75 4.39 4.20 1xfaA1 THR 531 HB -0.07 -0.00 0.04 -0.04 4.32 4.24 1xfaA1 THR 531 HG23 -0.12 -0.02 -0.17 -0.04 1.22 0.88 1xfaA1 LYS 532 H -0.41 0.55 -0.16 -0.55 8.42 7.84 1xfaA1 LYS 532 HA -0.08 0.08 0.49 -0.75 4.32 4.06 1xfaA1 LYS 532 HB2 -0.55 0.07 0.07 -0.04 1.87 1.42 1xfaA1 LYS 532 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.72 1xfaA1 LYS 532 HG2 -0.10 -0.04 0.06 -0.04 1.46 1.33 1xfaA1 LYS 532 HG3 -0.22 0.16 0.15 -0.04 1.46 1.50 1xfaA1 LYS 532 HD2 -0.20 -0.04 0.11 -0.04 1.69 1.52 1xfaA1 LYS 532 HD3 -0.06 -0.06 0.05 -0.04 1.68 1.57 1xfaA1 LYS 532 HE2 -0.05 -0.04 0.05 -0.04 2.99 2.90 1xfaA1 LYS 532 HE3 -0.10 0.26 0.10 -0.04 2.99 3.21 1xfaA1 PHE 533 H -0.23 0.16 -0.54 -0.55 8.34 7.18 1xfaA1 PHE 533 HA -0.01 0.13 0.79 -0.75 4.62 4.78 1xfaA1 PHE 533 HB2 -0.01 0.11 0.11 -0.04 3.15 3.31 1xfaA1 PHE 533 HB3 -0.01 -0.12 0.03 -0.04 3.06 2.92 1xfaA1 PHE 533 HD2 -0.02 0.09 -0.23 -0.04 7.28 7.08 1xfaA1 PHE 533 HE2 -0.03 -0.00 -0.11 -0.04 7.38 7.19 1xfaA1 PHE 533 HZ -0.03 -0.05 -0.08 -0.04 7.32 7.11 1xfaA1 ALA 534 H 0.12 0.16 0.16 -0.55 8.40 8.30 1xfaA1 ALA 534 HA 0.05 0.14 0.37 -0.75 4.34 4.15 1xfaA1 ALA 534 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1xfaA1 GLU 535 H 0.09 0.01 -0.30 -0.55 8.60 7.86 1xfaA1 GLU 535 HA 0.03 0.28 0.88 -0.75 4.29 4.73 1xfaA1 GLU 535 HB2 0.02 -0.06 -0.08 -0.04 2.09 1.92 1xfaA1 GLU 535 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.89 1xfaA1 GLU 535 HG2 0.01 -0.07 -0.15 -0.04 2.34 2.08 1xfaA1 GLU 535 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1xfaA1 GLN 536 H 0.11 0.55 -0.36 -0.55 8.47 8.23 1xfaA1 GLN 536 HA 0.07 0.72 0.48 -0.75 4.36 4.89 1xfaA1 GLN 536 HB2 0.04 0.06 -0.09 -0.04 2.15 2.13 1xfaA1 GLN 536 HB3 0.04 -0.16 0.19 -0.04 2.02 2.04 1xfaA1 GLN 536 HG2 0.03 0.14 -0.11 -0.04 2.40 2.43 1xfaA1 GLN 536 HG3 0.02 -0.01 -0.12 -0.04 2.39 2.24 1xfaA1 GLN 536 HE21 -0.02 -0.06 0.02 -0.04 6.97 6.88 1xfaA1 GLN 536 HE22 0.00 0.15 0.05 -0.04 7.69 7.85 1xfaA1 ASP 537 H 0.06 0.19 0.17 -0.55 8.40 8.28 1xfaA1 ASP 537 HA 0.10 0.07 0.49 -0.75 4.63 4.54 1xfaA1 ASP 537 HB2 0.13 -0.04 0.16 -0.04 2.71 2.92 1xfaA1 ASP 537 HB3 0.08 0.03 0.11 -0.04 2.70 2.87 1xfaA1 ASN 538 H 0.05 0.60 -0.70 -0.55 8.53 7.94 1xfaA1 ASN 538 HA -0.01 0.04 0.83 -0.75 4.76 4.86 1xfaA1 ASN 538 HB2 0.01 0.36 0.12 -0.04 2.88 3.32 1xfaA1 ASN 538 HB3 -0.01 -0.05 0.12 -0.04 2.79 2.80 1xfaA1 ASN 538 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1xfaA1 ASN 538 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 1xfaA1 THR 539 H 0.05 0.39 -0.20 -0.55 8.28 7.97 1xfaA1 THR 539 HA -0.04 0.01 0.40 -0.75 4.39 4.00 1xfaA1 THR 539 HB -0.03 -0.05 0.03 -0.04 4.32 4.23 1xfaA1 THR 539 HG23 -0.32 0.01 -0.20 -0.04 1.22 0.66 1xfaA1 VAL 540 H -0.07 0.12 0.16 -0.55 8.24 7.91 1xfaA1 VAL 540 HA -0.05 0.10 0.61 -0.75 4.13 4.04 1xfaA1 VAL 540 HB -0.05 -0.04 0.10 -0.04 2.12 2.09 1xfaA1 VAL 540 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1xfaA1 VAL 540 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 1xfaA1 LEU 541 H -0.05 0.86 0.34 -0.55 8.37 8.97 1xfaA1 LEU 541 HA -0.08 0.08 0.77 -0.75 4.35 4.37 1xfaA1 LEU 541 HB2 -0.05 0.17 -0.03 -0.04 1.64 1.69 1xfaA1 LEU 541 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.46 1xfaA1 LEU 541 HG -0.06 0.01 -0.13 -0.04 1.64 1.41 1xfaA1 LEU 541 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.71 1xfaA1 LEU 541 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.57 1xfaA1 GLY 542 H -0.04 0.11 0.14 -0.55 8.43 8.09 1xfaA1 GLY 542 HA2 -0.01 0.16 0.87 -0.51 4.01 4.52 1xfaA1 GLY 542 HA3 -0.02 0.05 0.29 -0.51 4.01 3.83 1xfaA1 GLU 543 H 0.02 0.12 0.09 -0.55 8.60 8.29 1xfaA1 GLU 543 HA 0.05 0.17 0.21 -0.75 4.29 3.96 1xfaA1 GLU 543 HB2 0.05 0.01 0.18 -0.04 2.09 2.29 1xfaA1 GLU 543 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 1xfaA1 GLU 543 HG2 0.08 -0.02 -0.21 -0.04 2.34 2.15 1xfaA1 GLU 543 HG3 0.11 0.12 0.08 -0.04 2.34 2.61 1xfaA1 GLY 544 H 0.06 0.65 0.27 -0.55 8.43 8.87 1xfaA1 GLY 544 HA2 0.05 -0.02 0.40 -0.51 4.01 3.93 1xfaA1 GLY 544 HA3 0.06 0.12 0.64 -0.51 4.01 4.32 1xfaA1 GLY 545 H -0.01 0.51 -0.26 -0.55 8.43 8.11 1xfaA1 GLY 545 HA2 -0.05 -0.07 0.29 -0.51 4.01 3.67 1xfaA1 GLY 545 HA3 -0.06 -0.01 0.28 -0.51 4.01 3.72 1xfaA1 VAL 546 H -0.01 0.17 -0.29 -0.55 8.24 7.56 1xfaA1 VAL 546 HA -0.01 0.19 0.30 -0.75 4.13 3.85 1xfaA1 VAL 546 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 1xfaA1 VAL 546 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1xfaA1 VAL 546 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1xfaA1 THR 547 H -0.03 -0.01 -0.15 -0.55 8.28 7.54 1xfaA1 THR 547 HA -0.02 0.12 0.50 -0.75 4.39 4.24 1xfaA1 THR 547 HB -0.04 0.00 0.02 -0.04 4.32 4.27 1xfaA1 THR 547 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 1xfaA1 LEU 548 H -0.04 0.15 -0.38 -0.55 8.37 7.55 1xfaA1 LEU 548 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 1xfaA1 LEU 548 HB2 -0.05 0.33 0.04 -0.04 1.64 1.92 1xfaA1 LEU 548 HB3 -0.03 -0.15 0.06 -0.04 1.64 1.48 1xfaA1 LEU 548 HG -0.06 -0.10 -0.04 -0.04 1.64 1.40 1xfaA1 LEU 548 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 1xfaA1 LEU 548 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1xfaA1 SER 549 H -0.02 -0.01 0.17 -0.55 8.46 8.05 1xfaA1 SER 549 HA -0.03 0.30 0.73 -0.75 4.49 4.73 1xfaA1 SER 549 HB2 -0.03 -0.04 0.20 -0.04 3.95 4.04 1xfaA1 SER 549 HB3 -0.01 0.14 0.14 -0.04 3.93 4.15 1xfaA1 GLY 550 H -0.08 0.17 0.19 -0.55 8.43 8.17 1xfaA1 GLY 550 HA2 -0.24 0.22 0.38 -0.51 4.01 3.86 1xfaA1 GLY 550 HA3 -0.28 0.05 0.38 -0.51 4.01 3.65 1xfaA1 GLY 551 H -0.28 0.03 -0.06 -0.55 8.43 7.57 1xfaA1 GLY 551 HA2 -0.53 0.17 0.48 -0.51 4.01 3.62 1xfaA1 GLY 551 HA3 -0.18 0.01 0.29 -0.51 4.01 3.62 1xfaA1 GLN 552 H -0.14 0.01 -0.25 -0.55 8.47 7.54 1xfaA1 GLN 552 HA -0.07 0.08 0.35 -0.75 4.36 3.96 1xfaA1 GLN 552 HB2 -0.05 0.07 0.15 -0.04 2.15 2.28 1xfaA1 GLN 552 HB3 -0.00 0.06 0.03 -0.04 2.02 2.06 1xfaA1 GLN 552 HG2 -0.03 0.06 0.04 -0.04 2.40 2.43 1xfaA1 GLN 552 HG3 -0.04 -0.11 0.09 -0.04 2.39 2.29 1xfaA1 GLN 552 HE21 0.12 0.08 0.01 -0.04 6.97 7.14 1xfaA1 GLN 552 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 1xfaA1 ARG 553 H -0.19 0.47 -0.28 -0.55 8.46 7.91 1xfaA1 ARG 553 HA -0.15 0.03 0.37 -0.75 4.34 3.84 1xfaA1 ARG 553 HB2 -0.21 0.09 0.08 -0.04 1.90 1.82 1xfaA1 ARG 553 HB3 -0.21 0.02 -0.13 -0.04 1.80 1.44 1xfaA1 ARG 553 HG2 -0.13 -0.11 -0.12 -0.04 1.67 1.27 1xfaA1 ARG 553 HG3 -0.11 -0.01 -0.09 -0.04 1.67 1.42 1xfaA1 ARG 553 HD2 -0.17 -0.01 -0.16 -0.04 3.22 2.84 1xfaA1 ARG 553 HD3 -0.09 0.33 -0.08 -0.04 3.22 3.34 1xfaA1 ALA 554 H -0.32 0.43 -0.10 -0.55 8.40 7.86 1xfaA1 ALA 554 HA -0.15 0.06 0.39 -0.75 4.34 3.90 1xfaA1 ALA 554 HB3 -0.20 0.02 0.18 -0.04 1.41 1.37 1xfaA1 ARG 555 H -0.13 0.70 -0.12 -0.55 8.46 8.36 1xfaA1 ARG 555 HA -0.05 0.04 0.43 -0.75 4.34 4.01 1xfaA1 ARG 555 HB2 -0.06 0.01 0.09 -0.04 1.90 1.90 1xfaA1 ARG 555 HB3 -0.04 0.04 -0.04 -0.04 1.80 1.71 1xfaA1 ARG 555 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 1xfaA1 ARG 555 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.62 1xfaA1 ARG 555 HD2 -0.01 0.33 -0.03 -0.04 3.22 3.47 1xfaA1 ARG 555 HD3 0.03 -0.09 -0.07 -0.04 3.22 3.05 1xfaA1 ILE 556 H -0.11 0.51 -0.16 -0.55 8.25 7.94 1xfaA1 ILE 556 HA -0.09 -0.02 0.42 -0.75 4.18 3.73 1xfaA1 ILE 556 HB -0.14 0.09 0.14 -0.04 1.89 1.93 1xfaA1 ILE 556 HG12 -0.05 -0.09 0.02 -0.04 1.49 1.33 1xfaA1 ILE 556 HG13 -0.07 0.32 0.13 -0.04 1.21 1.56 1xfaA1 ILE 556 HG23 -0.14 -0.00 -0.11 -0.04 0.93 0.63 1xfaA1 ILE 556 HD13 -0.03 -0.04 -0.06 -0.04 0.88 0.70 1xfaA1 SER 557 H -0.18 0.73 -0.20 -0.55 8.46 8.26 1xfaA1 SER 557 HA -0.35 0.04 0.35 -0.75 4.49 3.78 1xfaA1 SER 557 HB2 -0.25 0.11 0.09 -0.04 3.95 3.86 1xfaA1 SER 557 HB3 -0.17 0.10 0.07 -0.04 3.93 3.89 1xfaA1 LEU 558 H -0.11 0.56 -0.17 -0.55 8.37 8.10 1xfaA1 LEU 558 HA -0.06 0.02 0.42 -0.75 4.35 3.97 1xfaA1 LEU 558 HB2 -0.10 0.04 0.07 -0.04 1.64 1.62 1xfaA1 LEU 558 HB3 -0.05 0.05 0.16 -0.04 1.64 1.76 1xfaA1 LEU 558 HG -0.00 -0.01 -0.27 -0.04 1.64 1.32 1xfaA1 LEU 558 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1xfaA1 LEU 558 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1xfaA1 ALA 559 H -0.06 0.72 -0.06 -0.55 8.40 8.45 1xfaA1 ALA 559 HA -0.00 -0.04 0.30 -0.75 4.34 3.84 1xfaA1 ALA 559 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1xfaA1 ARG 560 H -0.08 0.51 -0.31 -0.55 8.46 8.03 1xfaA1 ARG 560 HA 0.02 0.10 0.45 -0.75 4.34 4.15 1xfaA1 ARG 560 HB2 -0.19 -0.03 0.08 -0.04 1.90 1.72 1xfaA1 ARG 560 HB3 -0.17 0.12 0.14 -0.04 1.80 1.84 1xfaA1 ARG 560 HG2 0.02 -0.04 -0.10 -0.04 1.67 1.50 1xfaA1 ARG 560 HG3 -0.08 0.17 0.20 -0.04 1.67 1.92 1xfaA1 ARG 560 HD2 -0.27 -0.04 0.02 -0.04 3.22 2.90 1xfaA1 ARG 560 HD3 -0.07 -0.06 0.03 -0.04 3.22 3.08 1xfaA1 ALA 561 H 0.00 0.32 -0.22 -0.55 8.40 7.96 1xfaA1 ALA 561 HA 0.13 0.01 0.40 -0.75 4.34 4.12 1xfaA1 ALA 561 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 1xfaA1 VAL 562 H 0.09 0.63 -0.03 -0.55 8.24 8.38 1xfaA1 VAL 562 HA 0.06 0.03 0.35 -0.75 4.13 3.82 1xfaA1 VAL 562 HB 0.04 0.00 0.05 -0.04 2.12 2.17 1xfaA1 VAL 562 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.62 1xfaA1 VAL 562 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 1xfaA1 TYR 563 H 0.21 0.63 -0.10 -0.55 8.29 8.49 1xfaA1 TYR 563 HA 0.07 -0.10 0.26 -0.75 4.56 4.03 1xfaA1 TYR 563 HB2 0.07 -0.07 0.03 -0.04 3.06 3.05 1xfaA1 TYR 563 HB3 0.08 0.25 0.02 -0.04 2.98 3.30 1xfaA1 TYR 563 HD2 0.11 0.06 -0.23 -0.04 7.15 7.05 1xfaA1 TYR 563 HE2 0.16 -0.07 -0.17 -0.04 6.85 6.73 1xfaA1 LYS 564 H 0.24 0.30 -0.50 -0.55 8.42 7.90 1xfaA1 LYS 564 HA 0.14 -0.11 0.36 -0.75 4.32 3.96 1xfaA1 LYS 564 HB2 0.16 0.20 0.11 -0.04 1.87 2.30 1xfaA1 LYS 564 HB3 0.07 -0.06 -0.20 -0.04 1.79 1.56 1xfaA1 LYS 564 HG2 0.11 -0.10 0.02 -0.04 1.46 1.45 1xfaA1 LYS 564 HG3 0.16 0.06 0.01 -0.04 1.46 1.65 1xfaA1 LYS 564 HD2 0.11 -0.05 -0.00 -0.04 1.69 1.71 1xfaA1 LYS 564 HD3 0.12 -0.00 0.02 -0.04 1.68 1.77 1xfaA1 LYS 564 HE2 0.01 0.02 -0.17 -0.04 2.99 2.81 1xfaA1 LYS 564 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 1xfaA1 ASP 565 H 0.03 0.01 0.16 -0.55 8.40 8.06 1xfaA1 ASP 565 HA 0.10 0.21 0.76 -0.75 4.63 4.94 1xfaA1 ASP 565 HB2 -0.02 0.01 0.12 -0.04 2.71 2.77 1xfaA1 ASP 565 HB3 0.01 -0.09 0.19 -0.04 2.70 2.77 1xfaA1 ALA 566 H 0.15 0.36 0.18 -0.55 8.40 8.54 1xfaA1 ALA 566 HA -0.06 0.01 0.65 -0.75 4.34 4.18 1xfaA1 ALA 566 HB3 -0.45 0.07 -0.36 -0.04 1.41 0.64 1xfaA1 ASP 567 H -0.07 0.65 0.33 -0.55 8.40 8.76 1xfaA1 ASP 567 HA 0.06 0.09 0.83 -0.75 4.63 4.85 1xfaA1 ASP 567 HB2 0.01 0.06 0.20 -0.04 2.71 2.94 1xfaA1 ASP 567 HB3 0.04 0.28 0.19 -0.04 2.70 3.16 1xfaA1 LEU 568 H -0.14 0.29 0.24 -0.55 8.37 8.22 1xfaA1 LEU 568 HA 0.06 0.43 1.00 -0.75 4.35 5.09 1xfaA1 LEU 568 HB2 -0.03 0.09 -0.17 -0.04 1.64 1.49 1xfaA1 LEU 568 HB3 -0.11 -0.09 0.01 -0.04 1.64 1.40 1xfaA1 LEU 568 HG -0.03 -0.07 -0.36 -0.04 1.64 1.14 1xfaA1 LEU 568 HD13 0.04 0.07 -0.17 -0.04 0.93 0.84 1xfaA1 LEU 568 HD23 -0.19 -0.02 -0.18 -0.04 0.89 0.46 1xfaA1 TYR 569 H 0.23 0.70 0.33 -0.55 8.29 9.00 1xfaA1 TYR 569 HA 0.06 0.19 1.05 -0.75 4.56 5.11 1xfaA1 TYR 569 HB2 0.04 0.00 0.09 -0.04 3.06 3.15 1xfaA1 TYR 569 HB3 0.05 -0.04 -0.11 -0.04 2.98 2.84 1xfaA1 TYR 569 HD2 0.04 0.04 -0.25 -0.04 7.15 6.93 1xfaA1 TYR 569 HE2 0.03 0.27 -0.02 -0.04 6.85 7.09 1xfaA1 LEU 570 H 0.15 0.88 0.29 -0.55 8.37 9.14 1xfaA1 LEU 570 HA 0.15 0.14 0.91 -0.75 4.35 4.79 1xfaA1 LEU 570 HB2 0.37 -0.05 0.15 -0.04 1.64 2.07 1xfaA1 LEU 570 HB3 0.25 -0.09 -0.04 -0.04 1.64 1.72 1xfaA1 LEU 570 HG 0.04 0.06 -0.30 -0.04 1.64 1.40 1xfaA1 LEU 570 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1xfaA1 LEU 570 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 1xfaA1 LEU 571 H 0.14 0.80 0.27 -0.55 8.37 9.03 1xfaA1 LEU 571 HA 0.03 0.18 0.90 -0.75 4.35 4.70 1xfaA1 LEU 571 HB2 0.10 0.12 0.21 -0.04 1.64 2.03 1xfaA1 LEU 571 HB3 0.02 -0.09 0.04 -0.04 1.64 1.56 1xfaA1 LEU 571 HG 0.02 -0.02 -0.10 -0.04 1.64 1.50 1xfaA1 LEU 571 HD13 0.15 0.06 -0.50 -0.04 0.93 0.60 1xfaA1 LEU 571 HD23 0.08 0.01 -0.13 -0.04 0.89 0.81 1xfaA1 ASP 572 H -0.01 0.70 0.14 -0.55 8.40 8.68 1xfaA1 ASP 572 HA 0.09 -0.05 0.70 -0.75 4.63 4.62 1xfaA1 ASP 572 HB2 0.26 0.01 -0.02 -0.04 2.71 2.92 1xfaA1 ASP 572 HB3 0.05 -0.00 0.10 -0.04 2.70 2.80 1xfaA1 SER 573 H 0.05 0.21 0.24 -0.55 8.46 8.41 1xfaA1 SER 573 HA 0.02 0.17 0.33 -0.75 4.49 4.25 1xfaA1 SER 573 HB2 0.00 0.10 -0.00 -0.04 3.95 4.01 1xfaA1 SER 573 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 1xfaA1 PRO 574 HA -0.10 0.19 0.51 -0.51 4.44 4.53 1xfaA1 PRO 574 HB2 -0.57 -0.02 -0.07 -0.04 2.28 1.58 1xfaA1 PRO 574 HB3 -0.26 0.13 -0.08 -0.04 2.02 1.77 1xfaA1 PRO 574 HG2 -1.70 -0.04 -0.06 -0.04 2.03 0.18 1xfaA1 PRO 574 HG3 -0.47 0.09 -0.10 -0.04 2.03 1.51 1xfaA1 PRO 574 HD2 -0.12 0.15 0.04 -0.04 3.68 3.71 1xfaA1 PRO 574 HD3 -0.12 0.10 -0.61 -0.04 3.65 2.97 1xfaA1 PHE 575 H -0.20 0.15 -0.27 -0.55 8.34 7.47 1xfaA1 PHE 575 HA 0.11 0.13 0.81 -0.75 4.62 4.92 1xfaA1 PHE 575 HB2 0.13 -0.04 0.17 -0.04 3.15 3.37 1xfaA1 PHE 575 HB3 0.09 -0.02 0.08 -0.04 3.06 3.17 1xfaA1 PHE 575 HD2 0.10 -0.04 -0.05 -0.04 7.28 7.25 1xfaA1 PHE 575 HE2 0.06 0.04 -0.10 -0.04 7.38 7.34 1xfaA1 PHE 575 HZ 0.07 0.07 -0.17 -0.04 7.32 7.25 1xfaA1 GLY 576 H -0.09 0.31 -0.18 -0.55 8.43 7.93 1xfaA1 GLY 576 HA2 -0.11 0.21 0.90 -0.51 4.01 4.50 1xfaA1 GLY 576 HA3 -0.28 0.05 0.27 -0.51 4.01 3.54 1xfaA1 TYR 577 H 0.12 0.11 -0.03 -0.55 8.29 7.94 1xfaA1 TYR 577 HA -0.02 0.25 0.90 -0.75 4.56 4.95 1xfaA1 TYR 577 HB2 0.00 0.01 0.04 -0.04 3.06 3.06 1xfaA1 TYR 577 HB3 -0.01 -0.18 0.19 -0.04 2.98 2.94 1xfaA1 TYR 577 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.13 1xfaA1 TYR 577 HE2 -0.04 0.16 0.02 -0.04 6.85 6.95 1xfaA1 LEU 578 H 0.13 0.11 0.17 -0.55 8.37 8.24 1xfaA1 LEU 578 HA -0.03 0.22 0.58 -0.75 4.35 4.36 1xfaA1 LEU 578 HB2 0.02 -0.04 0.14 -0.04 1.64 1.73 1xfaA1 LEU 578 HB3 -0.02 0.06 0.10 -0.04 1.64 1.73 1xfaA1 LEU 578 HG 0.02 -0.04 0.09 -0.04 1.64 1.67 1xfaA1 LEU 578 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 1xfaA1 LEU 578 HD23 -0.03 0.02 0.04 -0.04 0.89 0.88 1xfaA1 ASP 579 H 0.04 0.04 -0.11 -0.55 8.40 7.82 1xfaA1 ASP 579 HA -0.06 0.19 0.62 -0.75 4.63 4.63 1xfaA1 ASP 579 HB2 0.02 -0.00 0.19 -0.04 2.71 2.87 1xfaA1 ASP 579 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 1xfaA1 VAL 580 H -0.18 0.71 -0.52 -0.55 8.24 7.69 1xfaA1 VAL 580 HA -0.05 0.05 0.23 -0.75 4.13 3.60 1xfaA1 VAL 580 HB -0.19 0.12 0.08 -0.04 2.12 2.09 1xfaA1 VAL 580 HG13 -0.74 0.02 0.06 -0.04 0.97 0.28 1xfaA1 VAL 580 HG23 -0.13 -0.00 0.01 -0.04 0.95 0.79 1xfaA1 PHE 581 H -0.49 0.13 -0.19 -0.55 8.34 7.24 1xfaA1 PHE 581 HA -0.00 0.10 0.40 -0.75 4.62 4.37 1xfaA1 PHE 581 HB2 0.00 -0.03 0.06 -0.04 3.15 3.14 1xfaA1 PHE 581 HB3 -0.00 0.06 0.01 -0.04 3.06 3.09 1xfaA1 PHE 581 HD2 -0.00 0.00 -0.00 -0.04 7.28 7.24 1xfaA1 PHE 581 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 1xfaA1 PHE 581 HZ 0.00 0.03 0.01 -0.04 7.32 7.33 1xfaA1 THR 582 H 0.11 0.16 -0.13 -0.55 8.28 7.87 1xfaA1 THR 582 HA 0.08 0.07 0.43 -0.75 4.39 4.21 1xfaA1 THR 582 HB 0.06 0.09 0.11 -0.04 4.32 4.54 1xfaA1 THR 582 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 1xfaA1 GLU 583 H 0.07 0.34 -0.31 -0.55 8.60 8.16 1xfaA1 GLU 583 HA 0.17 0.04 0.30 -0.75 4.29 4.05 1xfaA1 GLU 583 HB2 0.05 0.20 0.10 -0.04 2.09 2.41 1xfaA1 GLU 583 HB3 0.11 -0.01 -0.04 -0.04 1.99 2.00 1xfaA1 GLU 583 HG2 0.39 0.05 -0.03 -0.04 2.34 2.71 1xfaA1 GLU 583 HG3 0.16 0.01 -0.16 -0.04 2.34 2.31 1xfaA1 GLU 584 H 0.05 0.42 -0.25 -0.55 8.60 8.27 1xfaA1 GLU 584 HA 0.01 0.01 0.43 -0.75 4.29 3.99 1xfaA1 GLU 584 HB2 0.10 0.14 0.19 -0.04 2.09 2.48 1xfaA1 GLU 584 HB3 0.07 -0.03 0.01 -0.04 1.99 1.99 1xfaA1 GLU 584 HG2 0.00 -0.06 -0.00 -0.04 2.34 2.24 1xfaA1 GLU 584 HG3 0.02 0.18 0.03 -0.04 2.34 2.52 1xfaA1 GLN 585 H 0.05 0.44 -0.10 -0.55 8.47 8.31 1xfaA1 GLN 585 HA 0.01 -0.01 0.45 -0.75 4.36 4.06 1xfaA1 GLN 585 HB2 0.03 0.02 0.17 -0.04 2.15 2.33 1xfaA1 GLN 585 HB3 0.02 0.12 0.16 -0.04 2.02 2.28 1xfaA1 GLN 585 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 1xfaA1 GLN 585 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.35 1xfaA1 GLN 585 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1xfaA1 GLN 585 HE22 -0.02 -0.02 0.08 -0.04 7.69 7.69 1xfaA1 VAL 586 H 0.03 0.58 -0.13 -0.55 8.24 8.17 1xfaA1 VAL 586 HA 0.02 0.19 0.30 -0.75 4.13 3.89 1xfaA1 VAL 586 HB 0.18 0.04 0.06 -0.04 2.12 2.36 1xfaA1 VAL 586 HG13 0.26 -0.01 -0.12 -0.04 0.97 1.06 1xfaA1 VAL 586 HG23 0.09 0.08 -0.10 -0.04 0.95 0.98 1xfaA1 PHE 587 H -0.10 0.46 -0.28 -0.55 8.34 7.86 1xfaA1 PHE 587 HA -0.37 -0.01 0.36 -0.75 4.62 3.86 1xfaA1 PHE 587 HB2 -0.77 0.00 0.10 -0.04 3.15 2.45 1xfaA1 PHE 587 HB3 -0.25 0.14 0.15 -0.04 3.06 3.06 1xfaA1 PHE 587 HD2 -0.30 -0.00 -0.04 -0.04 7.28 6.89 1xfaA1 PHE 587 HE2 -0.14 0.04 -0.12 -0.04 7.38 7.12 1xfaA1 PHE 587 HZ -0.08 0.13 -0.09 -0.04 7.32 7.25 1xfaA1 GLU 588 H -0.05 0.44 -0.16 -0.55 8.60 8.28 1xfaA1 GLU 588 HA -0.39 0.04 0.43 -0.75 4.29 3.61 1xfaA1 GLU 588 HB2 -0.07 -0.07 0.27 -0.04 2.09 2.18 1xfaA1 GLU 588 HB3 -0.10 -0.02 0.04 -0.04 1.99 1.87 1xfaA1 GLU 588 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1xfaA1 GLU 588 HG3 0.02 0.33 0.16 -0.04 2.34 2.81 1xfaA1 SER 589 H -0.08 0.40 0.14 -0.55 8.46 8.38 1xfaA1 SER 589 HA -0.08 -0.04 0.39 -0.75 4.49 4.00 1xfaA1 SER 589 HB2 -0.05 -0.06 0.11 -0.04 3.95 3.91 1xfaA1 SER 589 HB3 -0.05 -0.07 0.15 -0.04 3.93 3.92 1xfaA1 CYS 590 H -0.08 0.42 -0.49 -0.55 8.50 7.80 1xfaA1 CYS 590 HA -0.07 0.12 0.99 -0.75 4.58 4.88 1xfaA1 CYS 590 HB2 -0.01 -0.01 -0.25 -0.04 2.97 2.67 1xfaA1 CYS 590 HB3 0.04 0.16 0.06 -0.04 2.97 3.19 1xfaA1 VAL 591 H -0.11 0.29 0.09 -0.55 8.24 7.96 1xfaA1 VAL 591 HA -0.08 0.09 0.43 -0.75 4.13 3.81 1xfaA1 VAL 591 HB -0.34 0.18 0.22 -0.04 2.12 2.14 1xfaA1 VAL 591 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1xfaA1 VAL 591 HG23 0.22 -0.03 -0.04 -0.04 0.95 1.07 1xfaA1 CYS 592 H -0.42 0.46 0.19 -0.55 8.50 8.18 1xfaA1 CYS 592 HA -0.22 0.15 0.57 -0.75 4.58 4.31 1xfaA1 CYS 592 HB2 -0.34 0.01 0.23 -0.04 2.97 2.83 1xfaA1 CYS 592 HB3 -0.23 -0.05 0.03 -0.04 2.97 2.67 1xfaA1 LYS 593 H -0.16 0.49 -0.14 -0.55 8.42 8.06 1xfaA1 LYS 593 HA -0.08 0.15 0.71 -0.75 4.32 4.35 1xfaA1 LYS 593 HB2 -0.08 -0.01 0.25 -0.04 1.87 1.99 1xfaA1 LYS 593 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 1xfaA1 LYS 593 HG2 -0.11 0.06 -0.24 -0.04 1.46 1.13 1xfaA1 LYS 593 HG3 -0.08 -0.08 -0.10 -0.04 1.46 1.16 1xfaA1 LYS 593 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.57 1xfaA1 LYS 593 HD3 -0.07 0.04 -0.13 -0.04 1.68 1.48 1xfaA1 LYS 593 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1xfaA1 LYS 593 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1xfaA1 LEU 594 H -0.08 0.40 0.12 -0.55 8.37 8.27 1xfaA1 LEU 594 HA -0.05 -0.07 0.31 -0.75 4.35 3.78 1xfaA1 LEU 594 HB2 -0.06 0.01 0.27 -0.04 1.64 1.81 1xfaA1 LEU 594 HB3 -0.08 0.13 0.25 -0.04 1.64 1.90 1xfaA1 LEU 594 HG -0.08 0.08 -0.23 -0.04 1.64 1.38 1xfaA1 LEU 594 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.87 1xfaA1 LEU 594 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1xfaA1 MET 595 H -0.10 0.29 -0.57 -0.55 8.47 7.54 1xfaA1 MET 595 HA -0.12 0.11 0.83 -0.75 4.52 4.58 1xfaA1 MET 595 HB2 -0.12 0.20 0.06 -0.04 2.15 2.25 1xfaA1 MET 595 HB3 -0.19 -0.05 0.10 -0.04 2.03 1.84 1xfaA1 MET 595 HG2 -0.29 -0.01 -0.11 -0.04 2.63 2.19 1xfaA1 MET 595 HG3 -0.14 0.09 -0.11 -0.04 2.56 2.36 1xfaA1 MET 595 HE3 -0.60 0.01 -0.11 -0.04 2.10 1.36 1xfaA1 ALA 596 H -0.07 0.84 -0.21 -0.55 8.40 8.41 1xfaA1 ALA 596 HA -0.05 0.07 0.38 -0.75 4.34 3.98 1xfaA1 ALA 596 HB3 -0.05 0.03 0.18 -0.04 1.41 1.53 1xfaA1 ASN 597 H -0.03 0.08 -0.44 -0.55 8.53 7.59 1xfaA1 ASN 597 HA 0.00 0.24 0.98 -0.75 4.76 5.23 1xfaA1 ASN 597 HB2 -0.00 -0.00 0.07 -0.04 2.88 2.90 1xfaA1 ASN 597 HB3 0.01 -0.05 0.19 -0.04 2.79 2.89 1xfaA1 ASN 597 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1xfaA1 ASN 597 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1xfaA1 LYS 598 H -0.01 0.72 -0.13 -0.55 8.42 8.45 1xfaA1 LYS 598 HA 0.07 0.10 1.00 -0.75 4.32 4.74 1xfaA1 LYS 598 HB2 -0.09 0.14 0.11 -0.04 1.87 1.99 1xfaA1 LYS 598 HB3 0.11 0.03 -0.07 -0.04 1.79 1.81 1xfaA1 LYS 598 HG2 -0.01 -0.14 -0.30 -0.04 1.46 0.97 1xfaA1 LYS 598 HG3 -0.12 -0.01 -0.01 -0.04 1.46 1.27 1xfaA1 LYS 598 HD2 0.33 0.13 0.08 -0.04 1.69 2.19 1xfaA1 LYS 598 HD3 0.10 0.03 0.12 -0.04 1.68 1.89 1xfaA1 LYS 598 HE2 0.05 -0.09 0.00 -0.04 2.99 2.91 1xfaA1 LYS 598 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 1xfaA1 THR 599 H 0.11 0.30 0.27 -0.55 8.28 8.40 1xfaA1 THR 599 HA 0.07 0.14 0.53 -0.75 4.39 4.38 1xfaA1 THR 599 HB 0.09 0.15 0.40 -0.04 4.32 4.91 1xfaA1 THR 599 HG23 0.06 -0.05 -0.09 -0.04 1.22 1.11 1xfaA1 ARG 600 H 0.08 0.54 0.41 -0.55 8.46 8.93 1xfaA1 ARG 600 HA 0.16 0.08 1.05 -0.75 4.34 4.88 1xfaA1 ARG 600 HB2 0.10 -0.05 -0.06 -0.04 1.90 1.85 1xfaA1 ARG 600 HB3 0.10 0.05 -0.25 -0.04 1.80 1.66 1xfaA1 ARG 600 HG2 0.05 0.23 0.13 -0.04 1.67 2.03 1xfaA1 ARG 600 HG3 0.06 -0.20 0.04 -0.04 1.67 1.53 1xfaA1 ARG 600 HD2 -0.02 -0.16 -0.06 -0.04 3.22 2.94 1xfaA1 ARG 600 HD3 -0.05 0.11 -0.07 -0.04 3.22 3.17 1xfaA1 ILE 601 H 0.12 0.70 0.36 -0.55 8.25 8.88 1xfaA1 ILE 601 HA 0.10 0.18 0.96 -0.75 4.18 4.67 1xfaA1 ILE 601 HB 0.10 -0.03 0.12 -0.04 1.89 2.04 1xfaA1 ILE 601 HG12 0.09 -0.02 -0.12 -0.04 1.49 1.39 1xfaA1 ILE 601 HG13 0.08 0.01 -0.20 -0.04 1.21 1.05 1xfaA1 ILE 601 HG23 0.10 -0.03 -0.22 -0.04 0.93 0.74 1xfaA1 ILE 601 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 1xfaA1 LEU 602 H 0.12 0.86 0.39 -0.55 8.37 9.20 1xfaA1 LEU 602 HA 0.12 0.25 1.13 -0.75 4.35 5.09 1xfaA1 LEU 602 HB2 0.16 0.05 -0.08 -0.04 1.64 1.73 1xfaA1 LEU 602 HB3 0.16 0.02 0.11 -0.04 1.64 1.89 1xfaA1 LEU 602 HG 0.19 -0.01 -0.48 -0.04 1.64 1.30 1xfaA1 LEU 602 HD13 0.21 0.01 0.01 -0.04 0.93 1.13 1xfaA1 LEU 602 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.89 1xfaA1 VAL 603 H 0.11 0.58 0.34 -0.55 8.24 8.71 1xfaA1 VAL 603 HA 0.11 0.20 0.78 -0.75 4.13 4.47 1xfaA1 VAL 603 HB 0.09 -0.31 0.26 -0.04 2.12 2.12 1xfaA1 VAL 603 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.88 1xfaA1 VAL 603 HG23 0.11 0.01 -0.14 -0.04 0.95 0.89 1xfaA1 THR 604 H 0.11 0.82 0.47 -0.55 8.28 9.13 1xfaA1 THR 604 HA 0.11 0.04 0.61 -0.75 4.39 4.39 1xfaA1 THR 604 HB 0.32 0.15 -0.13 -0.04 4.32 4.62 1xfaA1 THR 604 HG23 0.17 0.06 -0.20 -0.04 1.22 1.20 1xfaA1 SER 605 H 0.01 0.17 0.16 -0.55 8.46 8.25 1xfaA1 SER 605 HA 0.07 0.21 0.80 -0.75 4.49 4.81 1xfaA1 SER 605 HB2 0.01 -0.03 0.07 -0.04 3.95 3.95 1xfaA1 SER 605 HB3 0.02 0.03 -0.05 -0.04 3.93 3.89 1xfaA1 LYS 606 H -0.13 0.09 0.01 -0.55 8.42 7.83 1xfaA1 LYS 606 HA -0.12 0.15 0.85 -0.75 4.32 4.45 1xfaA1 LYS 606 HB2 -1.14 0.03 0.14 -0.04 1.87 0.86 1xfaA1 LYS 606 HB3 -0.73 -0.08 0.01 -0.04 1.79 0.95 1xfaA1 LYS 606 HG2 -0.27 0.04 0.07 -0.04 1.46 1.26 1xfaA1 LYS 606 HG3 -0.22 -0.03 -0.05 -0.04 1.46 1.11 1xfaA1 LYS 606 HD2 -0.25 -0.01 0.03 -0.04 1.69 1.42 1xfaA1 LYS 606 HD3 -0.38 -0.04 0.01 -0.04 1.68 1.23 1xfaA1 LYS 606 HE2 -0.15 0.35 0.10 -0.04 2.99 3.25 1xfaA1 LYS 606 HE3 -0.06 0.08 0.01 -0.04 2.99 2.98 1xfaA1 MET 607 H 0.05 0.20 0.11 -0.55 8.47 8.28 1xfaA1 MET 607 HA -0.06 0.12 0.30 -0.75 4.52 4.13 1xfaA1 MET 607 HB2 -0.05 -0.06 0.12 -0.04 2.15 2.11 1xfaA1 MET 607 HB3 -0.08 0.08 -0.03 -0.04 2.03 1.95 1xfaA1 MET 607 HG2 -0.04 -0.04 0.06 -0.04 2.63 2.56 1xfaA1 MET 607 HG3 -0.27 0.19 -0.02 -0.04 2.56 2.41 1xfaA1 MET 607 HE3 0.07 0.02 -0.28 -0.04 2.10 1.87 1xfaA1 GLU 608 H -0.16 0.07 -0.10 -0.55 8.60 7.86 1xfaA1 GLU 608 HA -0.13 0.08 0.33 -0.75 4.29 3.83 1xfaA1 GLU 608 HB2 -0.08 0.02 0.08 -0.04 2.09 2.06 1xfaA1 GLU 608 HB3 -0.22 -0.05 0.00 -0.04 1.99 1.68 1xfaA1 GLU 608 HG2 0.05 0.02 -0.07 -0.04 2.34 2.30 1xfaA1 GLU 608 HG3 0.11 0.06 -0.35 -0.04 2.34 2.12 1xfaA1 HIS 609 H -0.34 0.17 -0.56 -0.55 8.41 7.14 1xfaA1 HIS 609 HA -0.27 0.09 0.31 -0.75 4.63 4.01 1xfaA1 HIS 609 HB2 -0.17 0.14 -0.01 -0.04 3.26 3.18 1xfaA1 HIS 609 HB3 -0.16 0.06 -0.04 -0.04 3.20 3.02 1xfaA1 HIS 609 HD2 -1.45 -0.04 -0.21 -0.04 6.97 5.22 1xfaA1 HIS 609 HE1 -0.17 -0.01 0.01 -0.04 7.75 7.54 1xfaA1 LEU 610 H -0.09 0.46 -0.23 -0.55 8.37 7.96 1xfaA1 LEU 610 HA 0.02 0.08 0.47 -0.75 4.35 4.16 1xfaA1 LEU 610 HB2 -0.12 0.15 0.18 -0.04 1.64 1.80 1xfaA1 LEU 610 HB3 -0.06 -0.02 -0.10 -0.04 1.64 1.42 1xfaA1 LEU 610 HG 0.09 -0.00 -0.09 -0.04 1.64 1.59 1xfaA1 LEU 610 HD13 0.06 0.03 -0.25 -0.04 0.93 0.73 1xfaA1 LEU 610 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 1xfaA1 ARG 611 H -0.48 0.35 -0.01 -0.55 8.46 7.78 1xfaA1 ARG 611 HA -1.23 -0.04 0.35 -0.75 4.34 2.67 1xfaA1 ARG 611 HB2 -0.66 -0.06 0.05 -0.04 1.90 1.19 1xfaA1 ARG 611 HB3 -0.24 0.12 0.15 -0.04 1.80 1.79 1xfaA1 ARG 611 HG2 -0.10 0.05 -0.15 -0.04 1.67 1.43 1xfaA1 ARG 611 HG3 -0.17 -0.03 0.01 -0.04 1.67 1.44 1xfaA1 ARG 611 HD2 -0.08 -0.05 -0.01 -0.04 3.22 3.04 1xfaA1 ARG 611 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 1xfaA1 LYS 612 H -0.02 0.39 -0.34 -0.55 8.42 7.89 1xfaA1 LYS 612 HA 0.02 0.07 0.50 -0.75 4.32 4.15 1xfaA1 LYS 612 HB2 0.29 0.03 -0.01 -0.04 1.87 2.14 1xfaA1 LYS 612 HB3 0.07 -0.01 0.11 -0.04 1.79 1.92 1xfaA1 LYS 612 HG2 0.07 -0.05 -0.02 -0.04 1.46 1.42 1xfaA1 LYS 612 HG3 0.23 -0.08 -0.04 -0.04 1.46 1.53 1xfaA1 LYS 612 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1xfaA1 LYS 612 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 1xfaA1 LYS 612 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1xfaA1 LYS 612 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 1xfaA1 ALA 613 H 0.02 0.46 -0.49 -0.55 8.40 7.85 1xfaA1 ALA 613 HA 0.08 0.11 0.72 -0.75 4.34 4.49 1xfaA1 ALA 613 HB3 0.08 0.05 0.13 -0.04 1.41 1.64 1xfaA1 ASP 614 H 0.06 0.47 0.41 -0.55 8.40 8.80 1xfaA1 ASP 614 HA 0.04 0.10 0.69 -0.75 4.63 4.71 1xfaA1 ASP 614 HB2 0.05 -0.01 0.23 -0.04 2.71 2.93 1xfaA1 ASP 614 HB3 0.04 -0.05 0.12 -0.04 2.70 2.77 1xfaA1 LYS 615 H 0.05 0.41 0.27 -0.55 8.42 8.59 1xfaA1 LYS 615 HA -0.03 0.09 0.70 -0.75 4.32 4.32 1xfaA1 LYS 615 HB2 0.03 -0.04 -0.01 -0.04 1.87 1.81 1xfaA1 LYS 615 HB3 -0.22 0.01 0.04 -0.04 1.79 1.58 1xfaA1 LYS 615 HG2 0.03 -0.08 -0.38 -0.04 1.46 0.98 1xfaA1 LYS 615 HG3 0.07 0.08 -0.03 -0.04 1.46 1.54 1xfaA1 LYS 615 HD2 -0.17 -0.11 0.05 -0.04 1.69 1.43 1xfaA1 LYS 615 HD3 -0.02 0.24 0.06 -0.04 1.68 1.92 1xfaA1 LYS 615 HE2 0.03 -0.06 0.06 -0.04 2.99 2.97 1xfaA1 LYS 615 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1xfaA1 ILE 616 H -0.03 0.40 0.16 -0.55 8.25 8.22 1xfaA1 ILE 616 HA 0.10 0.25 1.00 -0.75 4.18 4.77 1xfaA1 ILE 616 HB 0.22 0.20 -0.02 -0.04 1.89 2.24 1xfaA1 ILE 616 HG12 0.10 0.04 -0.08 -0.04 1.49 1.50 1xfaA1 ILE 616 HG13 0.12 -0.07 -0.31 -0.04 1.21 0.90 1xfaA1 ILE 616 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.85 1xfaA1 ILE 616 HD13 0.21 0.01 -0.23 -0.04 0.88 0.84 1xfaA1 LEU 617 H 0.15 0.44 0.19 -0.55 8.37 8.60 1xfaA1 LEU 617 HA 0.28 0.25 0.64 -0.75 4.35 4.77 1xfaA1 LEU 617 HB2 0.28 0.05 -0.14 -0.04 1.64 1.78 1xfaA1 LEU 617 HB3 0.17 -0.08 0.03 -0.04 1.64 1.72 1xfaA1 LEU 617 HG 0.16 -0.06 -0.26 -0.04 1.64 1.44 1xfaA1 LEU 617 HD13 0.27 0.10 0.12 -0.04 0.93 1.37 1xfaA1 LEU 617 HD23 0.13 -0.03 -0.14 -0.04 0.89 0.81 1xfaA1 ILE 618 H 0.28 0.48 0.16 -0.55 8.25 8.62 1xfaA1 ILE 618 HA 0.11 0.25 1.02 -0.75 4.18 4.80 1xfaA1 ILE 618 HB 0.19 -0.02 0.05 -0.04 1.89 2.07 1xfaA1 ILE 618 HG12 0.03 -0.01 -0.22 -0.04 1.49 1.25 1xfaA1 ILE 618 HG13 0.08 -0.06 -0.27 -0.04 1.21 0.91 1xfaA1 ILE 618 HG23 -0.19 0.00 -0.18 -0.04 0.93 0.52 1xfaA1 ILE 618 HD13 -0.44 0.01 -0.15 -0.04 0.88 0.26 1xfaA1 LEU 619 H 0.11 0.59 0.41 -0.55 8.37 8.93 1xfaA1 LEU 619 HA 0.15 0.33 0.95 -0.75 4.35 5.02 1xfaA1 LEU 619 HB2 0.11 -0.07 -0.01 -0.04 1.64 1.63 1xfaA1 LEU 619 HB3 0.11 0.04 -0.12 -0.04 1.64 1.63 1xfaA1 LEU 619 HG 0.08 0.13 -0.20 -0.04 1.64 1.61 1xfaA1 LEU 619 HD13 0.11 0.02 -0.29 -0.04 0.93 0.72 1xfaA1 LEU 619 HD23 0.07 -0.05 -0.42 -0.04 0.89 0.45 1xfaA1 HIS 620 H 0.16 0.54 0.17 -0.55 8.41 8.73 1xfaA1 HIS 620 HA 0.06 -0.07 0.49 -0.75 4.63 4.36 1xfaA1 HIS 620 HB2 0.03 0.08 -0.06 -0.04 3.26 3.27 1xfaA1 HIS 620 HB3 0.14 0.06 -0.03 -0.04 3.20 3.33 1xfaA1 HIS 620 HD2 0.14 0.07 -0.08 -0.04 6.97 7.05 1xfaA1 HIS 620 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 1xfaA1 GLN 621 H -0.08 0.14 0.12 -0.55 8.47 8.10 1xfaA1 GLN 621 HA -0.07 0.06 0.37 -0.75 4.36 3.97 1xfaA1 GLN 621 HB2 -0.26 0.19 -0.08 -0.04 2.15 1.96 1xfaA1 GLN 621 HB3 -0.10 0.03 0.21 -0.04 2.02 2.11 1xfaA1 GLN 621 HG2 -1.02 -0.08 -0.11 -0.04 2.40 1.15 1xfaA1 GLN 621 HG3 -0.31 0.04 -0.04 -0.04 2.39 2.05 1xfaA1 GLN 621 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1xfaA1 GLN 621 HE22 -0.07 -0.02 -0.00 -0.04 7.69 7.55 1xfaA1 GLY 622 H 0.05 0.06 -0.07 -0.55 8.43 7.92 1xfaA1 GLY 622 HA2 0.05 0.12 0.35 -0.51 4.01 4.02 1xfaA1 GLY 622 HA3 0.05 0.12 0.23 -0.51 4.01 3.90 1xfaA1 SER 623 H 0.05 0.37 -0.73 -0.55 8.46 7.61 1xfaA1 SER 623 HA 0.03 0.21 0.98 -0.75 4.49 4.96 1xfaA1 SER 623 HB2 0.07 0.11 0.00 -0.04 3.95 4.09 1xfaA1 SER 623 HB3 0.05 -0.02 0.06 -0.04 3.93 3.97 1xfaA1 SER 624 H 0.04 0.29 0.14 -0.55 8.46 8.39 1xfaA1 SER 624 HA 0.12 0.10 0.84 -0.75 4.49 4.79 1xfaA1 SER 624 HB2 0.03 -0.07 0.11 -0.04 3.95 3.98 1xfaA1 SER 624 HB3 0.02 0.10 0.26 -0.04 3.93 4.27 1xfaA1 TYR 625 H 0.26 0.42 0.33 -0.55 8.29 8.76 1xfaA1 TYR 625 HA 0.08 0.11 0.50 -0.75 4.56 4.50 1xfaA1 TYR 625 HB2 0.11 -0.03 -0.04 -0.04 3.06 3.06 1xfaA1 TYR 625 HB3 0.05 0.02 -0.05 -0.04 2.98 2.96 1xfaA1 TYR 625 HD2 0.00 -0.02 -0.19 -0.04 7.15 6.90 1xfaA1 TYR 625 HE2 -0.14 0.17 -0.00 -0.04 6.85 6.84 1xfaA1 PHE 626 H 0.27 0.29 0.05 -0.55 8.34 8.40 1xfaA1 PHE 626 HA 0.01 0.15 0.42 -0.75 4.62 4.44 1xfaA1 PHE 626 HB2 0.03 0.24 -0.11 -0.04 3.15 3.28 1xfaA1 PHE 626 HB3 0.11 -0.16 -0.14 -0.04 3.06 2.83 1xfaA1 PHE 626 HD2 -0.00 -0.01 -0.34 -0.04 7.28 6.88 1xfaA1 PHE 626 HE2 -0.03 0.14 -0.38 -0.04 7.38 7.07 1xfaA1 PHE 626 HZ -0.02 -0.12 -0.41 -0.04 7.32 6.73 1xfaA1 TYR 627 H -1.16 0.40 0.19 -0.55 8.29 7.17 1xfaA1 TYR 627 HA 0.08 0.24 0.63 -0.75 4.56 4.76 1xfaA1 TYR 627 HB2 -0.05 0.05 0.08 -0.04 3.06 3.11 1xfaA1 TYR 627 HB3 -0.19 -0.04 0.07 -0.04 2.98 2.78 1xfaA1 TYR 627 HD2 -0.03 -0.02 0.03 -0.04 7.15 7.08 1xfaA1 TYR 627 HE2 0.01 -0.03 0.02 -0.04 6.85 6.80 1xfaA1 GLY 628 H -0.77 0.34 0.28 -0.55 8.43 7.74 1xfaA1 GLY 628 HA2 -0.35 0.01 0.41 -0.51 4.01 3.58 1xfaA1 GLY 628 HA3 -0.21 0.21 0.96 -0.51 4.01 4.47 1xfaA1 THR 629 H 0.03 0.09 0.20 -0.55 8.28 8.06 1xfaA1 THR 629 HA 0.09 0.24 0.43 -0.75 4.39 4.39 1xfaA1 THR 629 HB 0.10 0.07 0.25 -0.04 4.32 4.69 1xfaA1 THR 629 HG23 0.03 0.08 0.20 -0.04 1.22 1.49 1xfaA1 PHE 630 H 0.23 0.34 0.14 -0.55 8.34 8.50 1xfaA1 PHE 630 HA -0.02 0.10 0.35 -0.75 4.62 4.30 1xfaA1 PHE 630 HB2 0.02 0.25 -0.00 -0.04 3.15 3.38 1xfaA1 PHE 630 HB3 0.02 0.02 0.10 -0.04 3.06 3.17 1xfaA1 PHE 630 HD2 -0.01 0.03 -0.08 -0.04 7.28 7.19 1xfaA1 PHE 630 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1xfaA1 PHE 630 HZ -0.02 0.02 -0.06 -0.04 7.32 7.22 1xfaA1 SER 631 H 0.09 0.13 -0.07 -0.55 8.46 8.07 1xfaA1 SER 631 HA -0.17 0.11 0.41 -0.75 4.49 4.09 1xfaA1 SER 631 HB2 0.03 -0.05 0.10 -0.04 3.95 3.99 1xfaA1 SER 631 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.91 1xfaA1 GLU 632 H 0.06 0.05 -0.25 -0.55 8.60 7.92 1xfaA1 GLU 632 HA 0.06 0.04 0.34 -0.75 4.29 3.97 1xfaA1 GLU 632 HB2 0.29 0.18 -0.04 -0.04 2.09 2.47 1xfaA1 GLU 632 HB3 0.14 0.06 0.04 -0.04 1.99 2.19 1xfaA1 GLU 632 HG2 0.05 0.04 0.06 -0.04 2.34 2.44 1xfaA1 GLU 632 HG3 0.07 -0.11 0.08 -0.04 2.34 2.34 1xfaA1 LEU 633 H 0.01 0.25 -0.69 -0.55 8.37 7.39 1xfaA1 LEU 633 HA -0.40 0.04 0.25 -0.75 4.35 3.48 1xfaA1 LEU 633 HB2 -0.56 0.07 -0.05 -0.04 1.64 1.06 1xfaA1 LEU 633 HB3 -0.33 0.26 0.11 -0.04 1.64 1.64 1xfaA1 LEU 633 HG -0.18 -0.02 -0.30 -0.04 1.64 1.10 1xfaA1 LEU 633 HD13 -0.99 -0.01 -0.10 -0.04 0.93 -0.22 1xfaA1 LEU 633 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 1xfaA1 GLN 634 H -0.29 0.42 -0.14 -0.55 8.47 7.91 1xfaA1 GLN 634 HA -0.15 0.01 0.29 -0.75 4.36 3.76 1xfaA1 GLN 634 HB2 -0.18 0.04 0.05 -0.04 2.15 2.02 1xfaA1 GLN 634 HB3 -0.18 -0.03 0.01 -0.04 2.02 1.78 1xfaA1 GLN 634 HG2 -0.68 -0.07 -0.00 -0.04 2.40 1.61 1xfaA1 GLN 634 HG3 -0.63 0.27 0.17 -0.04 2.39 2.16 1xfaA1 GLN 634 HE21 -0.13 -0.02 -0.04 -0.04 6.97 6.74 1xfaA1 GLN 634 HE22 -0.36 -0.06 -0.09 -0.04 7.69 7.15 1xfaA1 SER 635 H -0.05 0.34 -0.21 -0.55 8.46 7.99 1xfaA1 SER 635 HA -0.03 0.10 0.63 -0.75 4.49 4.44 1xfaA1 SER 635 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.91 1xfaA1 SER 635 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 1xfaA1 LEU 636 H 0.06 0.62 0.03 -0.55 8.37 8.53 1xfaA1 LEU 636 HA 0.03 0.07 0.56 -0.75 4.35 4.26 1xfaA1 LEU 636 HB2 0.28 0.07 0.04 -0.04 1.64 1.99 1xfaA1 LEU 636 HB3 0.08 -0.03 0.17 -0.04 1.64 1.81 1xfaA1 LEU 636 HG 0.10 0.12 0.17 -0.04 1.64 1.99 1xfaA1 LEU 636 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1xfaA1 LEU 636 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 1xfaA1 ARG 637 H 0.03 0.25 -0.62 -0.55 8.46 7.57 1xfaA1 ARG 637 HA 0.06 0.13 0.67 -0.75 4.34 4.45 1xfaA1 ARG 637 HB2 0.03 0.17 0.14 -0.04 1.90 2.20 1xfaA1 ARG 637 HB3 0.22 -0.19 0.20 -0.04 1.80 1.98 1xfaA1 ARG 637 HG2 0.24 -0.03 -0.48 -0.04 1.67 1.37 1xfaA1 ARG 637 HG3 0.15 -0.07 -0.04 -0.04 1.67 1.67 1xfaA1 ARG 637 HD2 -0.00 -0.08 0.10 -0.04 3.22 3.20 1xfaA1 ARG 637 HD3 0.01 0.12 0.24 -0.04 3.22 3.54 1xfaA1 PRO 638 HA -0.04 0.17 0.44 -0.51 4.44 4.51 1xfaA1 PRO 638 HB2 -0.06 -0.03 -0.00 -0.04 2.28 2.14 1xfaA1 PRO 638 HB3 -0.04 0.14 0.17 -0.04 2.02 2.25 1xfaA1 PRO 638 HG2 -0.08 -0.15 0.06 -0.04 2.03 1.82 1xfaA1 PRO 638 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 1xfaA1 PRO 638 HD2 -0.01 0.14 -0.11 -0.04 3.68 3.66 1xfaA1 PRO 638 HD3 -0.01 0.50 -0.11 -0.04 3.65 3.99 1xfaA1 ASP 639 H -0.13 0.17 -0.21 -0.55 8.40 7.68 1xfaA1 ASP 639 HA -0.32 0.07 0.41 -0.75 4.63 4.04 1xfaA1 ASP 639 HB2 -0.58 0.02 0.07 -0.04 2.71 2.17 1xfaA1 ASP 639 HB3 -2.33 0.02 -0.04 -0.04 2.70 0.31 1xfaA1 PHE 640 H 0.19 0.16 -0.18 -0.55 8.34 7.96 1xfaA1 PHE 640 HA 0.34 0.03 0.41 -0.75 4.62 4.65 1xfaA1 PHE 640 HB2 0.30 0.07 0.07 -0.04 3.15 3.55 1xfaA1 PHE 640 HB3 0.12 0.14 0.17 -0.04 3.06 3.45 1xfaA1 PHE 640 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 1xfaA1 PHE 640 HE2 -0.12 -0.01 -0.11 -0.04 7.38 7.09 1xfaA1 PHE 640 HZ -0.08 -0.06 -0.12 -0.04 7.32 7.03 1xfaA1 SER 641 H 0.25 0.67 0.03 -0.55 8.46 8.86 1xfaA1 SER 641 HA -0.06 -0.08 0.22 -0.75 4.49 3.82 1xfaA1 SER 641 HB2 -0.03 0.13 0.01 -0.04 3.95 4.02 1xfaA1 SER 641 HB3 -0.08 -0.09 -0.04 -0.04 3.93 3.68 1xfaA1 SER 642 H -0.05 0.51 -0.49 -0.55 8.46 7.89 1xfaA1 SER 642 HA -0.07 0.02 0.47 -0.75 4.49 4.16 1xfaA1 SER 642 HB2 -0.06 0.03 0.12 -0.04 3.95 3.99 1xfaA1 SER 642 HB3 -0.07 0.09 0.18 -0.04 3.93 4.10 1xfaA1 LYS 643 H -0.03 0.53 0.02 -0.55 8.42 8.38 1xfaA1 LYS 643 HA -0.08 -0.00 0.43 -0.75 4.32 3.92 1xfaA1 LYS 643 HB2 0.14 0.00 0.16 -0.04 1.87 2.14 1xfaA1 LYS 643 HB3 0.04 0.18 0.24 -0.04 1.79 2.21 1xfaA1 LYS 643 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 1xfaA1 LYS 643 HG3 -0.02 -0.04 -0.33 -0.04 1.46 1.03 1xfaA1 LYS 643 HD2 -0.08 -0.03 0.13 -0.04 1.69 1.66 1xfaA1 LYS 643 HD3 0.02 0.02 0.04 -0.04 1.68 1.73 1xfaA1 LYS 643 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1xfaA1 LYS 643 HE3 0.22 -0.05 -0.02 -0.04 2.99 3.10 1xfaA1 LEU 644 H -0.27 0.52 -0.23 -0.55 8.37 7.84 1xfaA1 LEU 644 HA -0.23 0.05 0.60 -0.75 4.35 4.01 1xfaA1 LEU 644 HB2 -0.59 0.13 -0.05 -0.04 1.64 1.09 1xfaA1 LEU 644 HB3 -0.38 -0.04 -0.12 -0.04 1.64 1.06 1xfaA1 LEU 644 HG -0.74 -0.07 0.01 -0.04 1.64 0.80 1xfaA1 LEU 644 HD13 -0.46 0.02 -0.18 -0.04 0.93 0.27 1xfaA1 LEU 644 HD23 -0.67 -0.01 -0.10 -0.04 0.89 0.07 1xfaA1 MET 645 H -0.13 0.53 -0.14 -0.55 8.47 8.18 1xfaA1 MET 645 HA -0.06 0.02 0.58 -0.75 4.52 4.30 1xfaA1 MET 645 HB2 -0.05 0.10 0.07 -0.04 2.15 2.24 1xfaA1 MET 645 HB3 -0.01 -0.06 0.12 -0.04 2.03 2.04 1xfaA1 MET 645 HG2 -0.03 0.42 0.14 -0.04 2.63 3.12 1xfaA1 MET 645 HG3 0.03 -0.06 0.01 -0.04 2.56 2.50 1xfaA1 MET 645 HE3 0.04 0.01 -0.12 -0.04 2.10 1.98 1xfaA1 GLY 646 H -0.13 0.13 -0.69 -0.55 8.43 7.19 1xfaA1 GLY 646 HA2 -0.11 0.02 0.37 -0.51 4.01 3.78 1xfaA1 GLY 646 HA3 -0.23 0.03 0.26 -0.51 4.01 3.56 1xfaA1 TYR 647 H -0.11 0.17 -0.16 -0.55 8.29 7.64 1xfaA1 TYR 647 HA 0.06 -0.01 0.36 -0.75 4.56 4.21 1xfaA1 TYR 647 HB2 -0.03 -0.01 -0.00 -0.04 3.06 2.98 1xfaA1 TYR 647 HB3 0.07 -0.12 -0.09 -0.04 2.98 2.80 1xfaA1 TYR 647 HD2 0.09 0.05 0.06 -0.04 7.15 7.31 1xfaA1 TYR 647 HE2 0.05 0.02 0.01 -0.04 6.85 6.88 1xfaA1 ASP 648 H 0.13 0.06 0.15 -0.55 8.40 8.20 1xfaA1 ASP 648 HA 0.03 0.23 0.53 -0.75 4.63 4.67 1xfaA1 ASP 648 HB2 0.07 -0.09 0.18 -0.04 2.71 2.83 1xfaA1 ASP 648 HB3 0.04 -0.00 0.01 -0.04 2.70 2.71 1xfaA1 THR 649 H 0.05 0.09 -0.08 -0.55 8.28 7.79 1xfaA1 THR 649 HA -0.06 0.24 0.90 -0.75 4.39 4.72 1xfaA1 THR 649 HB -0.02 -0.03 0.07 -0.04 4.32 4.29 1xfaA1 THR 649 HG23 0.04 0.02 -0.14 -0.04 1.22 1.09 1xfaA1 PHE 650 H -0.09 0.38 -0.27 -0.55 8.34 7.80 1xfaA1 PHE 650 HA -1.96 0.09 0.44 -0.75 4.62 2.44 1xfaA1 PHE 650 HB2 -0.29 0.13 0.06 -0.04 3.15 3.02 1xfaA1 PHE 650 HB3 -0.28 -0.07 0.15 -0.04 3.06 2.82 1xfaA1 PHE 650 HD2 -0.48 -0.12 0.02 -0.04 7.28 6.66 1xfaA1 PHE 650 HE2 -0.17 0.10 0.06 -0.04 7.38 7.32 1xfaA1 PHE 650 HZ -0.09 0.11 0.13 -0.04 7.32 7.43 1xfaA1 ASP 651 H -0.09 0.14 0.01 -0.55 8.40 7.91 1xfaA1 ASP 651 HA -0.29 0.10 0.33 -0.75 4.63 4.01 1xfaA1 ASP 651 HB2 -0.11 0.06 0.04 -0.04 2.71 2.66 1xfaA1 ASP 651 HB3 -0.18 0.07 0.13 -0.04 2.70 2.68 1xfaA1 GLN 652 H -0.32 0.20 -1.12 -0.55 8.47 6.68 1xfaA1 GLN 652 HA -0.13 0.16 0.86 -0.75 4.36 4.49 1xfaA1 GLN 652 HB2 -0.03 0.10 -0.04 -0.04 2.15 2.15 1xfaA1 GLN 652 HB3 -0.06 -0.05 0.12 -0.04 2.02 1.99 1xfaA1 GLN 652 HG2 -0.06 0.05 -0.23 -0.04 2.40 2.12 1xfaA1 GLN 652 HG3 -0.04 -0.10 -0.30 -0.04 2.39 1.91 1xfaA1 GLN 652 HE21 0.21 0.00 -0.02 -0.04 6.97 7.12 1xfaA1 GLN 652 HE22 0.08 0.04 -0.02 -0.04 7.69 7.74 1xfaA1 PHE 653 H -0.27 0.70 0.16 -0.55 8.34 8.38 1xfaA1 PHE 653 HA -0.16 0.04 0.62 -0.75 4.62 4.36 1xfaA1 PHE 653 HB2 -0.56 0.08 0.11 -0.04 3.15 2.74 1xfaA1 PHE 653 HB3 -0.30 -0.14 0.07 -0.04 3.06 2.65 1xfaA1 PHE 653 HD2 -0.33 -0.01 -0.06 -0.04 7.28 6.83 1xfaA1 PHE 653 HE2 -0.34 -0.01 -0.02 -0.04 7.38 6.97 1xfaA1 PHE 653 HZ 0.14 -0.05 -0.06 -0.04 7.32 7.31 1xfaA1 THR 654 H -0.07 0.08 0.17 -0.55 8.28 7.92 1xfaA1 THR 654 HA -0.07 0.17 0.34 -0.75 4.39 4.08 1xfaA1 THR 654 HB -0.07 -0.06 0.13 -0.04 4.32 4.28 1xfaA1 THR 654 HG23 -0.06 0.05 0.10 -0.04 1.22 1.26 1xfaA1 GLU 655 H -0.10 0.25 0.13 -0.55 8.60 8.33 1xfaA1 GLU 655 HA -0.12 0.12 0.40 -0.75 4.29 3.93 1xfaA1 GLU 655 HB2 -0.14 0.15 0.19 -0.04 2.09 2.25 1xfaA1 GLU 655 HB3 -0.11 -0.02 0.10 -0.04 1.99 1.92 1xfaA1 GLU 655 HG2 -0.09 0.02 0.10 -0.04 2.34 2.33 1xfaA1 GLU 655 HG3 -0.16 0.05 0.10 -0.04 2.34 2.29 1xfaA1 GLU 656 H -0.08 0.05 -0.27 -0.55 8.60 7.76 1xfaA1 GLU 656 HA -0.04 0.11 0.41 -0.75 4.29 4.01 1xfaA1 GLU 656 HB2 -0.05 0.04 0.08 -0.04 2.09 2.12 1xfaA1 GLU 656 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.89 1xfaA1 GLU 656 HG2 -0.04 0.00 -0.16 -0.04 2.34 2.10 1xfaA1 GLU 656 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1xfaA1 ARG 657 H -0.09 0.06 -0.21 -0.55 8.46 7.66 1xfaA1 ARG 657 HA -0.09 0.07 0.44 -0.75 4.34 4.01 1xfaA1 ARG 657 HB2 -0.17 -0.02 0.12 -0.04 1.90 1.79 1xfaA1 ARG 657 HB3 -0.14 0.07 0.13 -0.04 1.80 1.82 1xfaA1 ARG 657 HG2 -0.64 -0.01 0.03 -0.04 1.67 1.00 1xfaA1 ARG 657 HG3 -0.18 0.04 -0.25 -0.04 1.67 1.24 1xfaA1 ARG 657 HD2 -0.15 -0.02 0.07 -0.04 3.22 3.08 1xfaA1 ARG 657 HD3 -0.27 0.01 0.04 -0.04 3.22 2.96 1xfaA1 ARG 658 H -0.15 0.62 -0.22 -0.55 8.46 8.15 1xfaA1 ARG 658 HA -0.42 0.02 0.38 -0.75 4.34 3.56 1xfaA1 ARG 658 HB2 -0.18 0.05 0.11 -0.04 1.90 1.84 1xfaA1 ARG 658 HB3 -0.29 0.11 0.05 -0.04 1.80 1.63 1xfaA1 ARG 658 HG2 -0.88 -0.07 -0.04 -0.04 1.67 0.63 1xfaA1 ARG 658 HG3 -0.29 0.24 -0.30 -0.04 1.67 1.27 1xfaA1 ARG 658 HD2 -0.55 0.12 -0.06 -0.04 3.22 2.69 1xfaA1 ARG 658 HD3 -0.46 -0.02 -0.12 -0.04 3.22 2.58 1xfaA1 SER 659 H -0.05 0.49 -0.19 -0.55 8.46 8.17 1xfaA1 SER 659 HA 0.05 0.04 0.46 -0.75 4.49 4.29 1xfaA1 SER 659 HB2 -0.01 0.16 0.23 -0.04 3.95 4.29 1xfaA1 SER 659 HB3 0.02 -0.06 -0.00 -0.04 3.93 3.84 1xfaA1 SER 660 H -0.01 0.56 -0.10 -0.55 8.46 8.37 1xfaA1 SER 660 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 1xfaA1 SER 660 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 1xfaA1 SER 660 HB3 -0.02 0.15 0.18 -0.04 3.93 4.21 1xfaA1 ILE 661 H 0.06 0.46 -0.32 -0.55 8.25 7.89 1xfaA1 ILE 661 HA 0.05 0.04 0.55 -0.75 4.18 4.06 1xfaA1 ILE 661 HB 0.28 0.13 0.20 -0.04 1.89 2.45 1xfaA1 ILE 661 HG12 0.08 -0.03 0.03 -0.04 1.49 1.52 1xfaA1 ILE 661 HG13 0.04 0.12 0.08 -0.04 1.21 1.40 1xfaA1 ILE 661 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 1xfaA1 ILE 661 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1xfaA1 LEU 662 H 0.14 0.59 0.08 -0.55 8.37 8.62 1xfaA1 LEU 662 HA 0.03 0.00 0.31 -0.75 4.35 3.95 1xfaA1 LEU 662 HB2 0.09 0.09 0.13 -0.04 1.64 1.90 1xfaA1 LEU 662 HB3 0.09 -0.08 -0.16 -0.04 1.64 1.46 1xfaA1 LEU 662 HG 0.26 0.19 0.10 -0.04 1.64 2.15 1xfaA1 LEU 662 HD13 0.13 -0.05 0.01 -0.04 0.93 0.98 1xfaA1 LEU 662 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 1xfaA1 THR 663 H 0.04 0.59 -0.32 -0.55 8.28 8.04 1xfaA1 THR 663 HA -0.01 -0.04 0.46 -0.75 4.39 4.04 1xfaA1 THR 663 HB 0.02 0.13 0.18 -0.04 4.32 4.61 1xfaA1 THR 663 HG23 0.06 0.00 -0.08 -0.04 1.22 1.17 1xfaA1 GLU 664 H -0.00 0.58 0.03 -0.55 8.60 8.66 1xfaA1 GLU 664 HA -0.03 -0.00 0.44 -0.75 4.29 3.93 1xfaA1 GLU 664 HB2 -0.02 0.04 0.24 -0.04 2.09 2.31 1xfaA1 GLU 664 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1xfaA1 GLU 664 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 1xfaA1 GLU 664 HG3 0.00 0.25 0.24 -0.04 2.34 2.79 1xfaA1 THR 665 H -0.06 0.85 -0.04 -0.55 8.28 8.47 1xfaA1 THR 665 HA -0.31 -0.02 0.39 -0.75 4.39 3.70 1xfaA1 THR 665 HB -0.07 0.09 0.06 -0.04 4.32 4.35 1xfaA1 THR 665 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.95 1xfaA1 LEU 666 H -0.12 0.63 -0.17 -0.55 8.37 8.17 1xfaA1 LEU 666 HA -0.27 0.01 0.28 -0.75 4.35 3.61 1xfaA1 LEU 666 HB2 -0.45 0.09 0.17 -0.04 1.64 1.41 1xfaA1 LEU 666 HB3 -0.93 -0.05 0.04 -0.04 1.64 0.65 1xfaA1 LEU 666 HG -0.06 0.38 0.14 -0.04 1.64 2.06 1xfaA1 LEU 666 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.79 1xfaA1 LEU 666 HD23 -0.63 -0.02 -0.05 -0.04 0.89 0.15 1xfaA1 ARG 667 H -0.16 0.42 -0.38 -0.55 8.46 7.78 1xfaA1 ARG 667 HA 0.06 0.04 0.54 -0.75 4.34 4.23 1xfaA1 ARG 667 HB2 -0.05 0.16 0.20 -0.04 1.90 2.17 1xfaA1 ARG 667 HB3 0.02 -0.06 0.00 -0.04 1.80 1.72 1xfaA1 ARG 667 HG2 0.17 -0.04 0.02 -0.04 1.67 1.77 1xfaA1 ARG 667 HG3 0.06 0.12 0.02 -0.04 1.67 1.82 1xfaA1 ARG 667 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1xfaA1 ARG 667 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 1xfaA1 ARG 668 H -0.26 0.43 -0.02 -0.55 8.46 8.07 1xfaA1 ARG 668 HA -0.08 0.02 0.48 -0.75 4.34 4.00 1xfaA1 ARG 668 HB2 -0.99 0.12 0.19 -0.04 1.90 1.18 1xfaA1 ARG 668 HB3 -0.56 -0.06 -0.00 -0.04 1.80 1.14 1xfaA1 ARG 668 HG2 -0.11 -0.04 0.04 -0.04 1.67 1.52 1xfaA1 ARG 668 HG3 -0.19 0.09 0.05 -0.04 1.67 1.58 1xfaA1 ARG 668 HD2 -0.10 -0.05 -0.02 -0.04 3.22 3.01 1xfaA1 ARG 668 HD3 -0.30 -0.01 -0.03 -0.04 3.22 2.84 1xfaA1 PHE 669 H -0.25 0.46 -0.21 -0.55 8.34 7.78 1xfaA1 PHE 669 HA 0.11 0.19 0.90 -0.75 4.62 5.06 1xfaA1 PHE 669 HB2 0.25 0.02 0.10 -0.04 3.15 3.49 1xfaA1 PHE 669 HB3 0.17 -0.05 0.12 -0.04 3.06 3.27 1xfaA1 PHE 669 HD2 0.14 0.07 -0.31 -0.04 7.28 7.13 1xfaA1 PHE 669 HE2 0.02 0.06 -0.13 -0.04 7.38 7.28 1xfaA1 PHE 669 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1xfaA1 SER 670 H 0.18 0.29 -0.54 -0.55 8.46 7.84 1xfaA1 SER 670 HA 0.39 0.12 0.28 -0.75 4.49 4.52 1xfaA1 SER 670 HB2 0.22 -0.06 0.07 -0.04 3.95 4.14 1xfaA1 SER 670 HB3 0.23 0.11 0.11 -0.04 3.93 4.34