============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 52 1.000 143.482 23.040 20.269 -99.200 -91.000 HIS 54 0.900 139.409 19.542 32.039 -99.200 -91.000 PHE 64 1.000 158.219 20.863 30.992 -99.200 -91.000 HIS 71 0.900 158.846 30.585 21.330 -99.200 -91.000 PHE 79 1.000 144.431 30.049 29.384 -99.200 -91.000 PHE 84 1.000 143.801 35.130 29.189 -99.200 -91.000 TRP 90 1.040 153.764 32.297 36.258 -99.200 -91.000 TRP6 90 1.020 152.364 30.450 35.800 -99.200 -91.000 PHE 105 1.000 144.220 28.774 18.041 -99.200 -91.000 HIS 114 0.900 137.051 43.163 12.835 -99.200 -91.000 PHE 115 1.000 132.518 40.567 9.834 -99.200 -91.000 PHE 122 1.000 125.855 51.340 13.321 -99.200 -91.000 PHE 123 1.000 121.312 46.006 14.444 -99.200 -91.000 HIS 132 0.900 130.099 25.012 21.231 -99.200 -91.000 HIS 133 0.900 131.667 18.629 21.742 -99.200 -91.000 HIS 135 0.900 130.668 13.563 23.279 -99.200 -91.000 HIS 183 0.900 119.137 32.217 25.440 -99.200 -91.000 HIS 193 0.900 127.593 23.908 14.610 -99.200 -91.000 PHE 198 1.000 124.656 42.423 17.044 -99.200 -91.000 HIS 209 0.900 132.710 29.668 13.122 -99.200 -91.000 PHE 217 1.000 137.921 24.457 16.018 -99.200 -91.000 HIS 245 0.900 147.349 36.632 6.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c3vA1 MET 501 HA 0.02 -0.08 0.26 -0.75 4.52 3.97 1c3vA1 MET 501 HB2 0.02 0.05 0.11 -0.04 2.15 2.28 1c3vA1 MET 501 HB3 0.02 -0.09 0.06 -0.04 2.03 1.97 1c3vA1 MET 501 HG2 0.04 -0.00 -0.09 -0.04 2.63 2.53 1c3vA1 MET 501 HG3 0.03 0.00 0.05 -0.04 2.56 2.60 1c3vA1 MET 501 HE3 0.01 0.02 0.06 -0.04 2.10 2.15 1c3vA1 ARG 502 H 0.03 0.13 0.16 -0.55 8.46 8.23 1c3vA1 ARG 502 HA 0.02 0.20 0.80 -0.75 4.34 4.61 1c3vA1 ARG 502 HB2 0.03 -0.08 0.24 -0.04 1.90 2.05 1c3vA1 ARG 502 HB3 0.02 -0.00 0.01 -0.04 1.80 1.79 1c3vA1 ARG 502 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 1c3vA1 ARG 502 HG3 0.02 0.01 0.11 -0.04 1.67 1.76 1c3vA1 ARG 502 HD2 0.01 -0.02 0.04 -0.04 3.22 3.20 1c3vA1 ARG 502 HD3 0.02 0.28 0.01 -0.04 3.22 3.49 1c3vA1 VAL 503 H 0.02 1.02 0.52 -0.55 8.24 9.25 1c3vA1 VAL 503 HA 0.04 0.33 1.20 -0.75 4.13 4.94 1c3vA1 VAL 503 HB 0.02 -0.04 0.00 -0.04 2.12 2.07 1c3vA1 VAL 503 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1c3vA1 VAL 503 HG23 0.02 0.05 -0.27 -0.04 0.95 0.71 1c3vA1 GLY 504 H 0.04 0.60 0.42 -0.55 8.43 8.94 1c3vA1 GLY 504 HA2 0.03 0.19 1.10 -0.51 4.01 4.82 1c3vA1 GLY 504 HA3 0.04 -0.03 0.30 -0.51 4.01 3.82 1c3vA1 VAL 505 H 0.03 0.59 0.22 -0.55 8.24 8.53 1c3vA1 VAL 505 HA 0.06 0.16 1.10 -0.75 4.13 4.70 1c3vA1 VAL 505 HB 0.03 0.01 0.16 -0.04 2.12 2.28 1c3vA1 VAL 505 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 1c3vA1 VAL 505 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 1c3vA1 LEU 506 H 0.07 0.74 0.21 -0.55 8.37 8.84 1c3vA1 LEU 506 HA 0.03 0.07 0.69 -0.75 4.35 4.39 1c3vA1 LEU 506 HB2 0.06 0.06 0.09 -0.04 1.64 1.81 1c3vA1 LEU 506 HB3 0.05 -0.09 -0.06 -0.04 1.64 1.49 1c3vA1 LEU 506 HG 0.04 0.04 -0.21 -0.04 1.64 1.47 1c3vA1 LEU 506 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 1c3vA1 LEU 506 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 1c3vA1 GLY 507 H 0.03 0.45 0.06 -0.55 8.43 8.42 1c3vA1 GLY 507 HA2 0.04 -0.05 0.31 -0.51 4.01 3.80 1c3vA1 GLY 507 HA3 0.08 0.18 0.71 -0.51 4.01 4.47 1c3vA1 ALA 508 H 0.03 0.61 0.09 -0.55 8.40 8.58 1c3vA1 ALA 508 HA 0.02 -0.00 0.04 -0.75 4.34 3.64 1c3vA1 ALA 508 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 1c3vA1 LYS 509 H 0.02 -0.07 -0.67 -0.55 8.42 7.14 1c3vA1 LYS 509 HA -0.00 0.26 0.86 -0.75 4.32 4.68 1c3vA1 LYS 509 HB2 0.00 -0.14 0.05 -0.04 1.87 1.75 1c3vA1 LYS 509 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1c3vA1 LYS 509 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 1c3vA1 LYS 509 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 1c3vA1 LYS 509 HD2 0.00 -0.11 -0.60 -0.04 1.69 0.95 1c3vA1 LYS 509 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.51 1c3vA1 LYS 509 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1c3vA1 LYS 509 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1c3vA1 GLY 510 H 0.02 0.54 0.10 -0.55 8.43 8.54 1c3vA1 GLY 510 HA2 0.00 0.11 0.43 -0.51 4.01 4.04 1c3vA1 GLY 510 HA3 0.03 0.04 0.45 -0.51 4.01 4.01 1c3vA1 LYS 511 H -0.02 0.16 0.21 -0.55 8.42 8.21 1c3vA1 LYS 511 HA -0.05 0.17 0.44 -0.75 4.32 4.12 1c3vA1 LYS 511 HB2 -0.05 -0.07 0.21 -0.04 1.87 1.92 1c3vA1 LYS 511 HB3 -0.06 0.01 0.04 -0.04 1.79 1.74 1c3vA1 LYS 511 HG2 -0.11 0.06 0.09 -0.04 1.46 1.46 1c3vA1 LYS 511 HG3 -0.10 0.02 0.12 -0.04 1.46 1.46 1c3vA1 LYS 511 HD2 -0.24 -0.03 0.05 -0.04 1.69 1.43 1c3vA1 LYS 511 HD3 -0.27 0.04 0.05 -0.04 1.68 1.46 1c3vA1 LYS 511 HE2 -0.22 0.06 0.05 -0.04 2.99 2.84 1c3vA1 LYS 511 HE3 -0.07 -0.06 0.10 -0.04 2.99 2.92 1c3vA1 VAL 512 H -0.04 0.07 -0.06 -0.55 8.24 7.65 1c3vA1 VAL 512 HA -0.11 0.13 0.52 -0.75 4.13 3.91 1c3vA1 VAL 512 HB -0.29 0.03 0.05 -0.04 2.12 1.88 1c3vA1 VAL 512 HG13 -1.02 0.01 -0.09 -0.04 0.97 -0.17 1c3vA1 VAL 512 HG23 -0.06 -0.00 0.03 -0.04 0.95 0.87 1c3vA1 GLY 513 H -0.04 0.03 -0.19 -0.55 8.43 7.68 1c3vA1 GLY 513 HA2 -0.02 0.01 0.23 -0.51 4.01 3.72 1c3vA1 GLY 513 HA3 0.02 0.28 0.14 -0.51 4.01 3.94 1c3vA1 THR 514 H -0.03 0.62 -0.34 -0.55 8.28 7.98 1c3vA1 THR 514 HA -0.01 0.16 0.34 -0.75 4.39 4.13 1c3vA1 THR 514 HB -0.03 -0.01 -0.07 -0.04 4.32 4.17 1c3vA1 THR 514 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1c3vA1 THR 515 H -0.06 0.22 -0.57 -0.55 8.28 7.32 1c3vA1 THR 515 HA -0.03 0.08 0.49 -0.75 4.39 4.17 1c3vA1 THR 515 HB -0.08 0.12 0.08 -0.04 4.32 4.40 1c3vA1 THR 515 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 1c3vA1 MET 516 H -0.09 0.45 -0.05 -0.55 8.47 8.24 1c3vA1 MET 516 HA -0.04 -0.00 0.37 -0.75 4.52 4.09 1c3vA1 MET 516 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 1c3vA1 MET 516 HB3 0.01 -0.00 -0.05 -0.04 2.03 1.94 1c3vA1 MET 516 HG2 -0.27 0.14 -0.05 -0.04 2.63 2.41 1c3vA1 MET 516 HG3 -0.04 -0.05 -0.12 -0.04 2.56 2.31 1c3vA1 MET 516 HE3 -0.19 -0.01 -0.24 -0.04 2.10 1.62 1c3vA1 VAL 517 H -0.01 0.56 -0.18 -0.55 8.24 8.06 1c3vA1 VAL 517 HA 0.00 0.02 0.38 -0.75 4.13 3.79 1c3vA1 VAL 517 HB -0.01 0.12 0.14 -0.04 2.12 2.33 1c3vA1 VAL 517 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1c3vA1 VAL 517 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 1c3vA1 ARG 518 H -0.01 0.42 -0.22 -0.55 8.46 8.09 1c3vA1 ARG 518 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1c3vA1 ARG 518 HB2 -0.02 0.12 0.24 -0.04 1.90 2.21 1c3vA1 ARG 518 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 1c3vA1 ARG 518 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.60 1c3vA1 ARG 518 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1c3vA1 ARG 518 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1c3vA1 ARG 518 HD3 -0.01 0.12 0.09 -0.04 3.22 3.38 1c3vA1 ALA 519 H -0.01 0.45 -0.24 -0.55 8.40 8.05 1c3vA1 ALA 519 HA -0.01 0.02 0.43 -0.75 4.34 4.03 1c3vA1 ALA 519 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 1c3vA1 VAL 520 H -0.00 0.67 -0.02 -0.55 8.24 8.33 1c3vA1 VAL 520 HA 0.00 -0.00 0.41 -0.75 4.13 3.79 1c3vA1 VAL 520 HB 0.01 0.07 0.10 -0.04 2.12 2.25 1c3vA1 VAL 520 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 1c3vA1 VAL 520 HG23 0.01 0.00 -0.05 -0.04 0.95 0.86 1c3vA1 ALA 521 H -0.00 0.48 -0.22 -0.55 8.40 8.12 1c3vA1 ALA 521 HA 0.00 0.03 0.41 -0.75 4.34 4.03 1c3vA1 ALA 521 HB3 0.00 -0.00 0.09 -0.04 1.41 1.45 1c3vA1 ALA 522 H -0.00 0.23 -0.45 -0.55 8.40 7.64 1c3vA1 ALA 522 HA -0.00 0.07 0.60 -0.75 4.34 4.26 1c3vA1 ALA 522 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 1c3vA1 ALA 523 H 0.00 0.28 -0.20 -0.55 8.40 7.94 1c3vA1 ALA 523 HA 0.00 -0.08 0.53 -0.75 4.34 4.03 1c3vA1 ALA 523 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1c3vA1 ASP 524 H 0.00 0.10 0.27 -0.55 8.40 8.23 1c3vA1 ASP 524 HA 0.00 0.18 0.47 -0.75 4.63 4.53 1c3vA1 ASP 524 HB2 0.00 -0.00 0.10 -0.04 2.71 2.77 1c3vA1 ASP 524 HB3 0.00 0.04 0.16 -0.04 2.70 2.86 1c3vA1 ASP 525 H 0.01 -0.04 -0.27 -0.55 8.40 7.54 1c3vA1 ASP 525 HA 0.01 0.20 0.77 -0.75 4.63 4.85 1c3vA1 ASP 525 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 1c3vA1 ASP 525 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 1c3vA1 LEU 526 H 0.01 0.38 -0.34 -0.55 8.37 7.87 1c3vA1 LEU 526 HA 0.01 0.35 0.97 -0.75 4.35 4.93 1c3vA1 LEU 526 HB2 0.01 0.07 0.08 -0.04 1.64 1.75 1c3vA1 LEU 526 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1c3vA1 LEU 526 HG 0.01 -0.17 -0.26 -0.04 1.64 1.17 1c3vA1 LEU 526 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1c3vA1 LEU 526 HD23 0.01 0.09 -0.11 -0.04 0.89 0.84 1c3vA1 THR 527 H 0.01 0.81 0.32 -0.55 8.28 8.88 1c3vA1 THR 527 HA 0.01 0.19 0.94 -0.75 4.39 4.77 1c3vA1 THR 527 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 1c3vA1 THR 527 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.96 1c3vA1 LEU 528 H 0.01 0.22 0.07 -0.55 8.37 8.12 1c3vA1 LEU 528 HA 0.02 0.25 0.69 -0.75 4.35 4.55 1c3vA1 LEU 528 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 1c3vA1 LEU 528 HB3 0.01 -0.01 0.18 -0.04 1.64 1.77 1c3vA1 LEU 528 HG 0.01 -0.01 0.05 -0.04 1.64 1.65 1c3vA1 LEU 528 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1c3vA1 LEU 528 HD23 0.01 -0.03 -0.27 -0.04 0.89 0.56 1c3vA1 SER 529 H 0.02 0.43 0.29 -0.55 8.46 8.65 1c3vA1 SER 529 HA 0.01 0.18 0.70 -0.75 4.49 4.63 1c3vA1 SER 529 HB2 0.02 0.18 0.03 -0.04 3.95 4.13 1c3vA1 SER 529 HB3 0.02 0.01 -0.01 -0.04 3.93 3.91 1c3vA1 ALA 530 H 0.02 0.26 0.12 -0.55 8.40 8.26 1c3vA1 ALA 530 HA 0.01 0.21 0.67 -0.75 4.34 4.48 1c3vA1 ALA 530 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.27 1c3vA1 GLU 531 H 0.01 0.21 -0.01 -0.55 8.60 8.26 1c3vA1 GLU 531 HA 0.01 0.15 0.91 -0.75 4.29 4.61 1c3vA1 GLU 531 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1c3vA1 GLU 531 HB3 0.01 -0.02 0.20 -0.04 1.99 2.13 1c3vA1 GLU 531 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1c3vA1 GLU 531 HG3 0.01 0.07 -0.19 -0.04 2.34 2.18 1c3vA1 LEU 532 H 0.01 0.14 -0.04 -0.55 8.37 7.94 1c3vA1 LEU 532 HA -0.01 0.09 0.44 -0.75 4.35 4.12 1c3vA1 LEU 532 HB2 0.00 -0.01 0.05 -0.04 1.64 1.63 1c3vA1 LEU 532 HB3 -0.02 0.06 -0.01 -0.04 1.64 1.64 1c3vA1 LEU 532 HG -0.03 0.06 -0.10 -0.04 1.64 1.53 1c3vA1 LEU 532 HD13 -0.00 -0.04 -0.15 -0.04 0.93 0.69 1c3vA1 LEU 532 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.65 1c3vA1 ASP 533 H -0.01 0.25 0.21 -0.55 8.40 8.29 1c3vA1 ASP 533 HA 0.01 -0.06 0.68 -0.75 4.63 4.50 1c3vA1 ASP 533 HB2 0.00 0.14 -0.13 -0.04 2.71 2.67 1c3vA1 ASP 533 HB3 -0.01 0.11 0.03 -0.04 2.70 2.79 1c3vA1 ALA 534 H -0.00 0.13 0.13 -0.55 8.40 8.11 1c3vA1 ALA 534 HA -0.01 0.02 0.51 -0.75 4.34 4.10 1c3vA1 ALA 534 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1c3vA1 GLY 535 H -0.02 0.14 0.15 -0.55 8.43 8.15 1c3vA1 GLY 535 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1c3vA1 GLY 535 HA3 -0.02 0.18 0.66 -0.51 4.01 4.32 1c3vA1 ASP 536 H -0.02 0.15 -0.55 -0.55 8.40 7.43 1c3vA1 ASP 536 HA -0.03 0.10 0.35 -0.75 4.63 4.30 1c3vA1 ASP 536 HB2 -0.03 -0.16 0.12 -0.04 2.71 2.61 1c3vA1 ASP 536 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 1c3vA1 PRO 537 HA -0.09 0.09 0.57 -0.51 4.44 4.50 1c3vA1 PRO 537 HB2 -0.05 -0.12 0.08 -0.04 2.28 2.15 1c3vA1 PRO 537 HB3 -0.04 0.13 0.16 -0.04 2.02 2.23 1c3vA1 PRO 537 HG2 -0.03 -0.08 0.15 -0.04 2.03 2.02 1c3vA1 PRO 537 HG3 -0.02 0.13 0.09 -0.04 2.03 2.18 1c3vA1 PRO 537 HD2 -0.03 0.06 0.23 -0.04 3.68 3.91 1c3vA1 PRO 537 HD3 -0.03 0.21 0.20 -0.04 3.65 3.99 1c3vA1 LEU 538 H -0.23 0.23 0.20 -0.55 8.37 8.03 1c3vA1 LEU 538 HA -0.31 0.06 0.41 -0.75 4.35 3.76 1c3vA1 LEU 538 HB2 -0.79 0.03 0.09 -0.04 1.64 0.94 1c3vA1 LEU 538 HB3 -1.98 0.05 0.07 -0.04 1.64 -0.27 1c3vA1 LEU 538 HG -0.29 0.03 0.06 -0.04 1.64 1.40 1c3vA1 LEU 538 HD13 -0.36 0.01 0.00 -0.04 0.93 0.54 1c3vA1 LEU 538 HD23 -0.22 -0.00 -0.02 -0.04 0.89 0.61 1c3vA1 SER 539 H -0.12 0.02 -0.55 -0.55 8.46 7.26 1c3vA1 SER 539 HA 0.15 0.13 0.48 -0.75 4.49 4.50 1c3vA1 SER 539 HB2 -0.01 -0.03 0.00 -0.04 3.95 3.88 1c3vA1 SER 539 HB3 0.04 0.08 -0.02 -0.04 3.93 3.98 1c3vA1 LEU 540 H -0.04 0.54 -0.27 -0.55 8.37 8.06 1c3vA1 LEU 540 HA 0.01 0.10 0.37 -0.75 4.35 4.08 1c3vA1 LEU 540 HB2 -0.03 0.18 0.07 -0.04 1.64 1.82 1c3vA1 LEU 540 HB3 -0.00 -0.04 -0.08 -0.04 1.64 1.47 1c3vA1 LEU 540 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 1c3vA1 LEU 540 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1c3vA1 LEU 540 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1c3vA1 LEU 541 H 0.02 0.26 -0.48 -0.55 8.37 7.62 1c3vA1 LEU 541 HA 0.05 0.02 0.36 -0.75 4.35 4.03 1c3vA1 LEU 541 HB2 0.21 0.25 0.10 -0.04 1.64 2.16 1c3vA1 LEU 541 HB3 0.16 0.08 -0.13 -0.04 1.64 1.71 1c3vA1 LEU 541 HG 0.01 -0.10 -0.06 -0.04 1.64 1.45 1c3vA1 LEU 541 HD13 0.09 0.01 -0.08 -0.04 0.93 0.91 1c3vA1 LEU 541 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.74 1c3vA1 THR 542 H 0.18 0.16 -0.10 -0.55 8.28 7.98 1c3vA1 THR 542 HA 0.06 0.13 0.41 -0.75 4.39 4.22 1c3vA1 THR 542 HB 0.05 0.04 0.05 -0.04 4.32 4.42 1c3vA1 THR 542 HG23 0.04 0.01 0.03 -0.04 1.22 1.27 1c3vA1 ASP 543 H 0.05 0.12 -0.77 -0.55 8.40 7.26 1c3vA1 ASP 543 HA 0.02 0.05 0.42 -0.75 4.63 4.37 1c3vA1 ASP 543 HB2 0.02 -0.01 0.07 -0.04 2.71 2.76 1c3vA1 ASP 543 HB3 0.02 0.22 0.16 -0.04 2.70 3.06 1c3vA1 GLY 544 H 0.03 0.33 -0.06 -0.55 8.43 8.19 1c3vA1 GLY 544 HA2 0.02 0.09 0.53 -0.51 4.01 4.14 1c3vA1 GLY 544 HA3 0.02 0.06 0.31 -0.51 4.01 3.90 1c3vA1 ASN 545 H 0.03 0.14 -0.85 -0.55 8.53 7.30 1c3vA1 ASN 545 HA 0.01 0.06 0.22 -0.75 4.76 4.30 1c3vA1 ASN 545 HB2 0.01 -0.01 -0.31 -0.04 2.88 2.53 1c3vA1 ASN 545 HB3 0.01 0.02 0.16 -0.04 2.79 2.94 1c3vA1 ASN 545 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 1c3vA1 ASN 545 HD22 0.01 0.12 0.04 -0.04 7.74 7.86 1c3vA1 THR 546 H 0.03 0.28 -0.18 -0.55 8.28 7.87 1c3vA1 THR 546 HA 0.03 0.03 0.26 -0.75 4.39 3.96 1c3vA1 THR 546 HB 0.05 -0.03 -0.15 -0.04 4.32 4.15 1c3vA1 THR 546 HG23 0.05 -0.07 -0.15 -0.04 1.22 1.01 1c3vA1 GLU 547 H 0.04 0.38 0.34 -0.55 8.60 8.81 1c3vA1 GLU 547 HA 0.00 0.24 0.95 -0.75 4.29 4.73 1c3vA1 GLU 547 HB2 0.11 -0.02 0.13 -0.04 2.09 2.26 1c3vA1 GLU 547 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1c3vA1 GLU 547 HG2 0.04 0.09 0.38 -0.04 2.34 2.81 1c3vA1 GLU 547 HG3 0.06 0.01 0.13 -0.04 2.34 2.49 1c3vA1 VAL 548 H 0.06 0.27 0.34 -0.55 8.24 8.36 1c3vA1 VAL 548 HA 0.12 0.31 0.90 -0.75 4.13 4.71 1c3vA1 VAL 548 HB 0.05 -0.08 -0.03 -0.04 2.12 2.03 1c3vA1 VAL 548 HG13 0.08 -0.00 -0.11 -0.04 0.97 0.89 1c3vA1 VAL 548 HG23 0.10 0.06 -0.17 -0.04 0.95 0.91 1c3vA1 VAL 549 H 0.08 0.56 0.24 -0.55 8.24 8.57 1c3vA1 VAL 549 HA 0.05 0.31 1.09 -0.75 4.13 4.83 1c3vA1 VAL 549 HB 0.07 -0.01 -0.17 -0.04 2.12 1.97 1c3vA1 VAL 549 HG13 0.08 0.06 -0.07 -0.04 0.97 1.00 1c3vA1 VAL 549 HG23 0.06 -0.03 -0.32 -0.04 0.95 0.62 1c3vA1 ILE 550 H 0.05 0.56 0.35 -0.55 8.25 8.66 1c3vA1 ILE 550 HA 0.02 0.32 0.94 -0.75 4.18 4.70 1c3vA1 ILE 550 HB 0.09 -0.08 0.14 -0.04 1.89 2.01 1c3vA1 ILE 550 HG12 0.00 0.05 -0.10 -0.04 1.49 1.40 1c3vA1 ILE 550 HG13 0.03 0.03 -0.15 -0.04 1.21 1.08 1c3vA1 ILE 550 HG23 0.21 -0.02 -0.15 -0.04 0.93 0.93 1c3vA1 ILE 550 HD13 0.02 -0.00 -0.13 -0.04 0.88 0.73 1c3vA1 ASP 551 H -0.05 0.74 0.32 -0.55 8.40 8.86 1c3vA1 ASP 551 HA 0.05 0.19 1.07 -0.75 4.63 5.18 1c3vA1 ASP 551 HB2 0.03 0.13 -0.09 -0.04 2.71 2.75 1c3vA1 ASP 551 HB3 -0.02 -0.10 0.18 -0.04 2.70 2.72 1c3vA1 PHE 552 H 0.16 0.67 0.11 -0.55 8.34 8.72 1c3vA1 PHE 552 HA 0.04 0.03 0.67 -0.75 4.62 4.61 1c3vA1 PHE 552 HB2 0.01 0.09 -0.02 -0.04 3.15 3.19 1c3vA1 PHE 552 HB3 0.02 -0.10 0.17 -0.04 3.06 3.10 1c3vA1 PHE 552 HD2 -0.02 0.01 -0.21 -0.04 7.28 7.03 1c3vA1 PHE 552 HE2 -0.14 0.05 -0.10 -0.04 7.38 7.15 1c3vA1 PHE 552 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 1c3vA1 THR 553 H 0.07 0.04 -0.14 -0.55 8.28 7.70 1c3vA1 THR 553 HA 0.11 0.23 0.92 -0.75 4.39 4.89 1c3vA1 THR 553 HB 0.08 0.04 0.10 -0.04 4.32 4.49 1c3vA1 THR 553 HG23 0.06 0.01 -0.25 -0.04 1.22 1.00 1c3vA1 HIS 554 H 0.11 0.20 0.15 -0.55 8.41 8.32 1c3vA1 HIS 554 HA 0.02 0.25 0.77 -0.75 4.63 4.92 1c3vA1 HIS 554 HB2 0.02 0.10 -0.15 -0.04 3.26 3.18 1c3vA1 HIS 554 HB3 0.00 -0.07 0.06 -0.04 3.20 3.15 1c3vA1 HIS 554 HD2 0.02 0.05 0.06 -0.04 6.97 7.06 1c3vA1 HIS 554 HE1 -0.01 0.08 0.01 -0.04 7.75 7.78 1c3vA1 PRO 555 HA -0.14 0.06 0.44 -0.51 4.44 4.29 1c3vA1 PRO 555 HB2 -0.15 0.08 0.06 -0.04 2.28 2.22 1c3vA1 PRO 555 HB3 -0.18 0.30 0.16 -0.04 2.02 2.26 1c3vA1 PRO 555 HG2 -0.44 0.02 0.07 -0.04 2.03 1.64 1c3vA1 PRO 555 HG3 -0.30 0.05 0.02 -0.04 2.03 1.76 1c3vA1 PRO 555 HD2 -0.97 0.11 0.26 -0.04 3.68 3.03 1c3vA1 PRO 555 HD3 -0.26 0.15 0.09 -0.04 3.65 3.59 1c3vA1 ASP 556 H 0.43 0.06 -0.43 -0.55 8.40 7.92 1c3vA1 ASP 556 HA 0.03 0.18 0.45 -0.75 4.63 4.54 1c3vA1 ASP 556 HB2 0.16 -0.05 0.01 -0.04 2.71 2.79 1c3vA1 ASP 556 HB3 0.04 0.06 0.08 -0.04 2.70 2.84 1c3vA1 VAL 557 H 0.07 0.40 -0.19 -0.55 8.24 7.97 1c3vA1 VAL 557 HA 0.02 0.31 1.05 -0.75 4.13 4.76 1c3vA1 VAL 557 HB 0.02 0.02 0.08 -0.04 2.12 2.20 1c3vA1 VAL 557 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 1c3vA1 VAL 557 HG23 0.06 0.01 -0.09 -0.04 0.95 0.88 1c3vA1 VAL 558 H 0.00 0.27 0.05 -0.55 8.24 8.02 1c3vA1 VAL 558 HA 0.06 -0.02 0.29 -0.75 4.13 3.71 1c3vA1 VAL 558 HB -0.19 0.06 0.02 -0.04 2.12 1.97 1c3vA1 VAL 558 HG13 0.25 0.01 -0.12 -0.04 0.97 1.07 1c3vA1 VAL 558 HG23 -0.03 0.00 -0.08 -0.04 0.95 0.81 1c3vA1 MET 559 H -0.06 0.20 -0.18 -0.55 8.47 7.89 1c3vA1 MET 559 HA 0.14 0.07 0.25 -0.75 4.52 4.23 1c3vA1 MET 559 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 1c3vA1 MET 559 HB3 0.16 0.08 -0.07 -0.04 2.03 2.16 1c3vA1 MET 559 HG2 -0.20 0.00 0.03 -0.04 2.63 2.41 1c3vA1 MET 559 HG3 -0.10 0.03 -0.01 -0.04 2.56 2.45 1c3vA1 MET 559 HE3 -0.62 -0.01 -0.11 -0.04 2.10 1.32 1c3vA1 GLY 560 H 0.06 0.10 -0.54 -0.55 8.43 7.50 1c3vA1 GLY 560 HA2 0.07 0.07 0.37 -0.51 4.01 4.01 1c3vA1 GLY 560 HA3 0.04 0.04 0.31 -0.51 4.01 3.89 1c3vA1 ASN 561 H 0.06 0.44 0.04 -0.55 8.53 8.54 1c3vA1 ASN 561 HA 0.07 0.01 0.35 -0.75 4.76 4.43 1c3vA1 ASN 561 HB2 0.09 0.04 0.00 -0.04 2.88 2.97 1c3vA1 ASN 561 HB3 0.06 -0.03 0.00 -0.04 2.79 2.78 1c3vA1 ASN 561 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1c3vA1 ASN 561 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1c3vA1 LEU 562 H 0.16 0.72 -0.13 -0.55 8.37 8.58 1c3vA1 LEU 562 HA 0.19 -0.01 0.28 -0.75 4.35 4.06 1c3vA1 LEU 562 HB2 0.30 0.06 -0.02 -0.04 1.64 1.95 1c3vA1 LEU 562 HB3 0.41 0.05 -0.12 -0.04 1.64 1.94 1c3vA1 LEU 562 HG 0.21 -0.08 -0.09 -0.04 1.64 1.64 1c3vA1 LEU 562 HD13 0.36 -0.03 -0.18 -0.04 0.93 1.04 1c3vA1 LEU 562 HD23 0.19 0.01 -0.08 -0.04 0.89 0.97 1c3vA1 GLU 563 H 0.13 0.39 -0.45 -0.55 8.60 8.12 1c3vA1 GLU 563 HA -0.34 0.08 0.38 -0.75 4.29 3.66 1c3vA1 PHE 564 H 0.15 0.27 -0.03 -0.55 8.34 8.17 1c3vA1 PHE 564 HA -0.07 0.04 0.37 -0.75 4.62 4.20 1c3vA1 PHE 564 HB2 -0.03 -0.04 0.11 -0.04 3.15 3.15 1c3vA1 PHE 564 HB3 -0.01 0.08 0.20 -0.04 3.06 3.29 1c3vA1 PHE 564 HD2 -0.02 0.02 -0.11 -0.04 7.28 7.13 1c3vA1 PHE 564 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.21 1c3vA1 PHE 564 HZ -0.01 -0.06 -0.09 -0.04 7.32 7.12 1c3vA1 LEU 565 H 0.24 0.56 -0.08 -0.55 8.37 8.55 1c3vA1 LEU 565 HA 0.01 -0.03 0.29 -0.75 4.35 3.86 1c3vA1 LEU 565 HB2 0.12 0.02 -0.01 -0.04 1.64 1.73 1c3vA1 LEU 565 HB3 0.08 0.20 -0.18 -0.04 1.64 1.70 1c3vA1 LEU 565 HG 0.25 0.09 -0.06 -0.04 1.64 1.87 1c3vA1 LEU 565 HD13 0.12 -0.04 -0.23 -0.04 0.93 0.74 1c3vA1 LEU 565 HD23 0.20 -0.01 -0.15 -0.04 0.89 0.89 1c3vA1 ILE 566 H 0.06 0.42 -0.22 -0.55 8.25 7.96 1c3vA1 ILE 566 HA 0.01 0.09 0.27 -0.75 4.18 3.80 1c3vA1 ILE 566 HB 0.06 0.07 0.06 -0.04 1.89 2.05 1c3vA1 ILE 566 HG12 0.14 -0.01 -0.06 -0.04 1.49 1.52 1c3vA1 ILE 566 HG13 0.16 -0.00 0.06 -0.04 1.21 1.39 1c3vA1 ILE 566 HG23 0.11 -0.01 -0.19 -0.04 0.93 0.80 1c3vA1 ILE 566 HD13 0.40 -0.06 -0.08 -0.04 0.88 1.10 1c3vA1 ASP 567 H -0.15 0.28 -0.57 -0.55 8.40 7.42 1c3vA1 ASP 567 HA -0.12 0.11 0.55 -0.75 4.63 4.41 1c3vA1 ASP 567 HB2 -0.25 0.14 0.24 -0.04 2.71 2.80 1c3vA1 ASP 567 HB3 -0.22 -0.08 -0.01 -0.04 2.70 2.34 1c3vA1 ASN 568 H -0.34 0.43 0.08 -0.55 8.53 8.15 1c3vA1 ASN 568 HA -0.18 0.06 0.46 -0.75 4.76 4.35 1c3vA1 ASN 568 HB2 -0.31 -0.01 0.05 -0.04 2.88 2.56 1c3vA1 ASN 568 HB3 -0.21 -0.02 0.14 -0.04 2.79 2.67 1c3vA1 ASN 568 HD21 -0.47 -0.09 -0.01 -0.04 7.03 6.41 1c3vA1 ASN 568 HD22 -0.23 -0.00 0.02 -0.04 7.74 7.48 1c3vA1 GLY 569 H -0.12 0.20 -1.05 -0.55 8.43 6.92 1c3vA1 GLY 569 HA2 -0.11 0.10 0.18 -0.51 4.01 3.68 1c3vA1 GLY 569 HA3 -0.11 0.01 0.32 -0.51 4.01 3.71 1c3vA1 ILE 570 H -0.12 0.28 -0.32 -0.55 8.25 7.54 1c3vA1 ILE 570 HA -0.15 0.18 0.60 -0.75 4.18 4.05 1c3vA1 ILE 570 HB -0.00 -0.16 -0.05 -0.04 1.89 1.64 1c3vA1 ILE 570 HG12 -0.04 0.27 -0.14 -0.04 1.49 1.54 1c3vA1 ILE 570 HG13 -0.10 0.03 -0.22 -0.04 1.21 0.88 1c3vA1 ILE 570 HG23 0.04 0.00 -0.46 -0.04 0.93 0.48 1c3vA1 ILE 570 HD13 0.06 -0.08 -0.18 -0.04 0.88 0.64 1c3vA1 HIS 571 H -0.13 0.70 0.35 -0.55 8.41 8.79 1c3vA1 HIS 571 HA 0.03 0.25 0.64 -0.75 4.63 4.79 1c3vA1 HIS 571 HB2 0.02 -0.04 0.26 -0.04 3.26 3.46 1c3vA1 HIS 571 HB3 0.02 -0.05 0.09 -0.04 3.20 3.22 1c3vA1 HIS 571 HD2 0.01 -0.01 0.09 -0.04 6.97 7.02 1c3vA1 HIS 571 HE1 0.01 0.24 0.15 -0.04 7.75 8.11 1c3vA1 ALA 572 H 0.14 0.54 0.39 -0.55 8.40 8.93 1c3vA1 ALA 572 HA 0.08 0.16 1.04 -0.75 4.34 4.87 1c3vA1 ALA 572 HB3 0.09 -0.02 -0.10 -0.04 1.41 1.35 1c3vA1 VAL 573 H 0.04 0.72 0.29 -0.55 8.24 8.74 1c3vA1 VAL 573 HA 0.06 0.23 0.92 -0.75 4.13 4.58 1c3vA1 VAL 573 HB -0.02 -0.08 0.17 -0.04 2.12 2.16 1c3vA1 VAL 573 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 1c3vA1 VAL 573 HG23 0.02 0.03 -0.25 -0.04 0.95 0.70 1c3vA1 VAL 574 H 0.02 0.85 0.29 -0.55 8.24 8.85 1c3vA1 VAL 574 HA -0.12 0.04 1.13 -0.75 4.13 4.42 1c3vA1 VAL 574 HB -0.13 0.00 0.09 -0.04 2.12 2.04 1c3vA1 VAL 574 HG13 0.08 -0.03 -0.06 -0.04 0.97 0.92 1c3vA1 VAL 574 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 1c3vA1 GLY 575 H -0.55 0.76 0.42 -0.55 8.43 8.51 1c3vA1 GLY 575 HA2 -0.06 0.25 0.81 -0.51 4.01 4.51 1c3vA1 GLY 575 HA3 -0.99 -0.05 0.29 -0.51 4.01 2.76 1c3vA1 THR 576 H -0.21 0.10 0.09 -0.55 8.28 7.72 1c3vA1 THR 576 HA -0.00 -0.02 0.31 -0.75 4.39 3.92 1c3vA1 THR 576 HB 0.12 0.06 -0.06 -0.04 4.32 4.41 1c3vA1 THR 576 HG23 -0.00 0.07 -0.40 -0.04 1.22 0.85 1c3vA1 THR 577 H 0.00 0.03 0.18 -0.55 8.28 7.94 1c3vA1 THR 577 HA 0.07 0.17 0.51 -0.75 4.39 4.40 1c3vA1 THR 577 HB -0.02 -0.14 0.23 -0.04 4.32 4.34 1c3vA1 THR 577 HG23 -0.01 0.01 0.16 -0.04 1.22 1.34 1c3vA1 GLY 578 H -0.01 0.10 0.14 -0.55 8.43 8.12 1c3vA1 GLY 578 HA2 -0.08 0.06 0.27 -0.51 4.01 3.76 1c3vA1 GLY 578 HA3 -0.12 0.10 0.54 -0.51 4.01 4.02 1c3vA1 PHE 579 H 0.07 0.04 -0.05 -0.55 8.34 7.84 1c3vA1 PHE 579 HA -0.36 0.13 0.77 -0.75 4.62 4.40 1c3vA1 PHE 579 HB2 -0.30 -0.05 0.02 -0.04 3.15 2.78 1c3vA1 PHE 579 HB3 -1.33 0.05 -0.08 -0.04 3.06 1.66 1c3vA1 PHE 579 HD2 -0.64 0.03 -0.21 -0.04 7.28 6.42 1c3vA1 PHE 579 HE2 -0.10 0.02 -0.16 -0.04 7.38 7.10 1c3vA1 PHE 579 HZ -0.03 -0.02 -0.16 -0.04 7.32 7.07 1c3vA1 THR 580 H -0.31 0.17 0.13 -0.55 8.28 7.73 1c3vA1 THR 580 HA -0.06 0.26 0.76 -0.75 4.39 4.60 1c3vA1 THR 580 HB -0.06 -0.06 0.09 -0.04 4.32 4.25 1c3vA1 THR 580 HG23 -0.07 0.04 -0.08 -0.04 1.22 1.07 1c3vA1 ALA 581 H 0.03 0.23 0.13 -0.55 8.40 8.24 1c3vA1 ALA 581 HA 0.22 0.12 0.34 -0.75 4.34 4.27 1c3vA1 ALA 581 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 1c3vA1 GLU 582 H -0.02 0.10 -0.12 -0.55 8.60 8.01 1c3vA1 GLU 582 HA -0.03 0.14 0.36 -0.75 4.29 3.99 1c3vA1 GLU 582 HB2 -0.06 0.08 -0.07 -0.04 2.09 1.99 1c3vA1 GLU 582 HB3 -0.04 0.08 0.06 -0.04 1.99 2.06 1c3vA1 GLU 582 HG2 -0.08 -0.24 -0.01 -0.04 2.34 1.96 1c3vA1 GLU 582 HG3 -0.06 0.10 -0.01 -0.04 2.34 2.32 1c3vA1 ARG 583 H -0.13 0.02 -0.29 -0.55 8.46 7.51 1c3vA1 ARG 583 HA -0.22 0.08 0.40 -0.75 4.34 3.85 1c3vA1 ARG 583 HB2 -0.35 0.04 0.18 -0.04 1.90 1.73 1c3vA1 ARG 583 HB3 -0.45 0.02 -0.03 -0.04 1.80 1.30 1c3vA1 ARG 583 HG2 -0.25 0.04 0.04 -0.04 1.67 1.45 1c3vA1 ARG 583 HG3 -0.21 -0.04 0.06 -0.04 1.67 1.43 1c3vA1 ARG 583 HD2 -0.45 -0.20 0.23 -0.04 3.22 2.77 1c3vA1 ARG 583 HD3 -0.72 -0.01 0.05 -0.04 3.22 2.50 1c3vA1 PHE 584 H -0.04 0.64 -0.11 -0.55 8.34 8.28 1c3vA1 PHE 584 HA 0.05 -0.00 0.33 -0.75 4.62 4.24 1c3vA1 PHE 584 HB2 -0.00 0.07 0.10 -0.04 3.15 3.28 1c3vA1 PHE 584 HB3 -0.02 0.04 -0.06 -0.04 3.06 2.98 1c3vA1 PHE 584 HD2 0.02 -0.02 -0.15 -0.04 7.28 7.09 1c3vA1 PHE 584 HE2 -0.22 -0.01 -0.10 -0.04 7.38 7.01 1c3vA1 PHE 584 HZ -0.17 -0.06 -0.11 -0.04 7.32 6.94 1c3vA1 GLN 585 H 0.05 0.71 -0.14 -0.55 8.47 8.54 1c3vA1 GLN 585 HA -0.03 0.01 0.33 -0.75 4.36 3.92 1c3vA1 GLN 585 HB2 -0.03 0.04 0.21 -0.04 2.15 2.33 1c3vA1 GLN 585 HB3 -0.06 -0.00 -0.03 -0.04 2.02 1.88 1c3vA1 GLN 585 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 1c3vA1 GLN 585 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.24 1c3vA1 GLN 585 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1c3vA1 GLN 585 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1c3vA1 GLN 586 H -0.21 0.43 -0.29 -0.55 8.47 7.85 1c3vA1 GLN 586 HA -0.52 0.02 0.39 -0.75 4.36 3.49 1c3vA1 GLN 586 HB2 -0.36 -0.00 0.28 -0.04 2.15 2.03 1c3vA1 GLN 586 HB3 -0.97 -0.01 0.01 -0.04 2.02 1.00 1c3vA1 GLN 586 HG2 -0.25 -0.02 -0.04 -0.04 2.40 2.06 1c3vA1 GLN 586 HG3 -0.24 0.01 0.01 -0.04 2.39 2.13 1c3vA1 GLN 586 HE21 -0.07 -0.14 -0.18 -0.04 6.97 6.54 1c3vA1 GLN 586 HE22 -0.12 0.09 -0.07 -0.04 7.69 7.55 1c3vA1 VAL 587 H -0.38 0.63 -0.01 -0.55 8.24 7.93 1c3vA1 VAL 587 HA -0.35 0.01 0.25 -0.75 4.13 3.28 1c3vA1 VAL 587 HB 0.07 0.13 0.10 -0.04 2.12 2.38 1c3vA1 VAL 587 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.95 1c3vA1 VAL 587 HG23 0.10 0.02 -0.05 -0.04 0.95 0.98 1c3vA1 GLU 588 H -0.15 0.41 -0.49 -0.55 8.60 7.82 1c3vA1 GLU 588 HA -0.01 -0.01 0.45 -0.75 4.29 3.97 1c3vA1 GLU 588 HB2 -0.07 0.17 0.26 -0.04 2.09 2.40 1c3vA1 GLU 588 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 1c3vA1 GLU 588 HG2 -0.01 0.12 -0.08 -0.04 2.34 2.33 1c3vA1 GLU 588 HG3 -0.02 -0.09 -0.12 -0.04 2.34 2.07 1c3vA1 SER 589 H -0.17 0.74 0.07 -0.55 8.46 8.56 1c3vA1 SER 589 HA 0.04 -0.02 0.33 -0.75 4.49 4.09 1c3vA1 SER 589 HB2 -0.07 0.05 0.09 -0.04 3.95 3.97 1c3vA1 SER 589 HB3 0.07 -0.07 0.17 -0.04 3.93 4.06 1c3vA1 TRP 590 H 0.11 0.18 -1.22 -0.55 7.97 6.49 1c3vA1 TRP 590 HA 0.02 0.15 0.91 -0.75 4.62 4.94 1c3vA1 TRP 590 HB2 0.04 0.09 0.04 -0.04 3.23 3.36 1c3vA1 TRP 590 HB3 0.02 0.01 -0.09 -0.04 3.23 3.13 1c3vA1 TRP 590 HD1 0.02 0.24 -0.48 -0.04 7.22 6.96 1c3vA1 TRP 590 HE1 0.02 -0.07 -0.09 -0.04 10.20 10.01 1c3vA1 TRP 590 HE3 0.05 0.07 -0.21 -0.04 7.59 7.46 1c3vA1 TRP 590 HZ2 0.01 -0.05 -0.08 -0.04 7.44 7.27 1c3vA1 TRP 590 HZ3 0.04 -0.05 -0.17 -0.04 7.13 6.91 1c3vA1 TRP 590 HH2 0.01 -0.06 -0.08 -0.04 7.19 7.01 1c3vA1 LEU 591 H 0.21 0.41 0.15 -0.55 8.37 8.60 1c3vA1 LEU 591 HA 0.12 0.17 0.27 -0.75 4.35 4.16 1c3vA1 LEU 591 HB2 0.08 0.03 0.19 -0.04 1.64 1.89 1c3vA1 LEU 591 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 1c3vA1 LEU 591 HG 0.15 -0.00 0.03 -0.04 1.64 1.77 1c3vA1 LEU 591 HD13 0.08 0.03 -0.05 -0.04 0.93 0.95 1c3vA1 LEU 591 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 1c3vA1 VAL 592 H 0.10 0.23 -0.37 -0.55 8.24 7.65 1c3vA1 VAL 592 HA 0.05 0.02 0.37 -0.75 4.13 3.81 1c3vA1 VAL 592 HB 0.05 -0.00 -0.09 -0.04 2.12 2.03 1c3vA1 VAL 592 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 1c3vA1 VAL 592 HG23 0.09 0.08 -0.10 -0.04 0.95 0.97 1c3vA1 ALA 593 H 0.10 0.25 -0.27 -0.55 8.40 7.92 1c3vA1 ALA 593 HA 0.03 0.01 0.45 -0.75 4.34 4.08 1c3vA1 ALA 593 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 1c3vA1 LYS 594 H 0.04 0.33 -1.06 -0.55 8.42 7.18 1c3vA1 LYS 594 HA 0.01 -0.04 0.40 -0.75 4.32 3.93 1c3vA1 PRO 595 HA 0.04 0.09 0.54 -0.51 4.44 4.59 1c3vA1 PRO 595 HB2 0.02 -0.10 0.18 -0.04 2.28 2.34 1c3vA1 PRO 595 HB3 0.03 0.03 0.19 -0.04 2.02 2.23 1c3vA1 PRO 595 HG2 0.02 -0.00 -0.03 -0.04 2.03 1.97 1c3vA1 PRO 595 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 1c3vA1 PRO 595 HD2 0.02 0.04 0.12 -0.04 3.68 3.82 1c3vA1 PRO 595 HD3 0.03 0.48 0.25 -0.04 3.65 4.37 1c3vA1 ASN 596 H 0.04 0.10 0.15 -0.55 8.53 8.27 1c3vA1 ASN 596 HA 0.05 -0.02 0.35 -0.75 4.76 4.38 1c3vA1 ASN 596 HB2 0.02 -0.05 -0.48 -0.04 2.88 2.33 1c3vA1 ASN 596 HB3 0.02 0.13 0.13 -0.04 2.79 3.03 1c3vA1 ASN 596 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 1c3vA1 ASN 596 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1c3vA1 THR 597 H 0.06 0.09 -0.79 -0.55 8.28 7.10 1c3vA1 THR 597 HA 0.08 0.17 0.78 -0.75 4.39 4.66 1c3vA1 THR 597 HB 0.03 0.13 0.09 -0.04 4.32 4.53 1c3vA1 THR 597 HG23 -0.02 -0.04 -0.36 -0.04 1.22 0.77 1c3vA1 SER 598 H 0.88 0.20 0.12 -0.55 8.46 9.10 1c3vA1 SER 598 HA 0.10 0.03 1.11 -0.75 4.49 4.97 1c3vA1 SER 598 HB2 -0.13 -0.15 -0.08 -0.04 3.95 3.55 1c3vA1 SER 598 HB3 -0.01 0.19 0.05 -0.04 3.93 4.12 1c3vA1 VAL 599 H 0.06 1.02 0.31 -0.55 8.24 9.08 1c3vA1 VAL 599 HA 0.08 0.12 0.98 -0.75 4.13 4.55 1c3vA1 VAL 599 HB 0.08 0.01 -0.05 -0.04 2.12 2.12 1c3vA1 VAL 599 HG13 0.07 -0.07 -0.21 -0.04 0.97 0.72 1c3vA1 VAL 599 HG23 0.12 -0.00 -0.19 -0.04 0.95 0.84 1c3vA1 LEU 600 H 0.04 0.88 0.43 -0.55 8.37 9.17 1c3vA1 LEU 600 HA -0.02 -0.00 1.12 -0.75 4.35 4.69 1c3vA1 LEU 600 HB2 0.01 0.18 -0.06 -0.04 1.64 1.73 1c3vA1 LEU 600 HB3 0.06 -0.04 0.12 -0.04 1.64 1.74 1c3vA1 LEU 600 HG -0.03 -0.10 -0.04 -0.04 1.64 1.42 1c3vA1 LEU 600 HD13 0.01 0.04 -0.10 -0.04 0.93 0.84 1c3vA1 LEU 600 HD23 0.12 -0.05 -0.42 -0.04 0.89 0.50 1c3vA1 ILE 601 H -0.09 0.02 0.25 -0.55 8.25 7.88 1c3vA1 ILE 601 HA -0.15 0.32 0.99 -0.75 4.18 4.59 1c3vA1 ILE 601 HB -0.12 -0.04 0.11 -0.04 1.89 1.80 1c3vA1 ILE 601 HG12 -0.40 0.00 -0.11 -0.04 1.49 0.94 1c3vA1 ILE 601 HG13 -0.12 -0.03 -0.46 -0.04 1.21 0.55 1c3vA1 ILE 601 HG23 -0.68 -0.00 -0.19 -0.04 0.93 0.01 1c3vA1 ILE 601 HD13 -0.32 0.01 -0.12 -0.04 0.88 0.41 1c3vA1 ALA 602 H -0.23 0.63 0.18 -0.55 8.40 8.43 1c3vA1 ALA 602 HA -0.25 0.06 0.88 -0.75 4.34 4.28 1c3vA1 ALA 602 HB3 -0.84 0.04 -0.14 -0.04 1.41 0.42 1c3vA1 PRO 603 HA -0.08 0.10 0.48 -0.51 4.44 4.42 1c3vA1 PRO 603 HB2 -0.04 -0.09 -0.12 -0.04 2.28 1.99 1c3vA1 PRO 603 HB3 -0.02 0.06 0.00 -0.04 2.02 2.01 1c3vA1 PRO 603 HG2 -0.10 0.02 0.04 -0.04 2.03 1.94 1c3vA1 PRO 603 HG3 -0.06 0.13 0.01 -0.04 2.03 2.08 1c3vA1 PRO 603 HD2 -0.17 0.08 0.27 -0.04 3.68 3.81 1c3vA1 PRO 603 HD3 -0.08 0.19 0.07 -0.04 3.65 3.78 1c3vA1 ASN 604 H -0.26 0.21 -0.30 -0.55 8.53 7.63 1c3vA1 ASN 604 HA -0.05 0.08 0.57 -0.75 4.76 4.61 1c3vA1 ASN 604 HB2 -0.01 0.02 -0.36 -0.04 2.88 2.50 1c3vA1 ASN 604 HB3 -0.04 0.04 -0.08 -0.04 2.79 2.67 1c3vA1 ASN 604 HD21 0.30 -0.00 -0.02 -0.04 7.03 7.27 1c3vA1 ASN 604 HD22 0.13 -0.00 -0.03 -0.04 7.74 7.80 1c3vA1 PHE 605 H 0.26 0.14 0.07 -0.55 8.34 8.26 1c3vA1 PHE 605 HA 0.07 0.23 0.75 -0.75 4.62 4.91 1c3vA1 PHE 605 HB2 0.26 -0.05 0.07 -0.04 3.15 3.38 1c3vA1 PHE 605 HB3 0.18 0.03 0.10 -0.04 3.06 3.33 1c3vA1 PHE 605 HD2 0.11 -0.02 -0.19 -0.04 7.28 7.14 1c3vA1 PHE 605 HE2 -0.10 0.05 -0.25 -0.04 7.38 7.04 1c3vA1 PHE 605 HZ -0.07 0.06 -0.28 -0.04 7.32 7.00 1c3vA1 ALA 606 H 0.36 -0.03 -0.11 -0.55 8.40 8.07 1c3vA1 ALA 606 HA 0.14 0.33 0.60 -0.75 4.34 4.65 1c3vA1 ALA 606 HB3 0.14 -0.01 0.03 -0.04 1.41 1.53 1c3vA1 ILE 607 H 0.05 0.27 0.20 -0.55 8.25 8.21 1c3vA1 ILE 607 HA -0.02 0.14 0.37 -0.75 4.18 3.92 1c3vA1 ILE 607 HB 0.02 0.10 0.10 -0.04 1.89 2.06 1c3vA1 ILE 607 HG12 0.01 0.08 -0.05 -0.04 1.49 1.49 1c3vA1 ILE 607 HG13 -0.02 -0.05 -0.26 -0.04 1.21 0.85 1c3vA1 ILE 607 HG23 0.03 0.01 0.08 -0.04 0.93 1.01 1c3vA1 ILE 607 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 1c3vA1 GLY 608 H 0.02 0.11 -0.09 -0.55 8.43 7.92 1c3vA1 GLY 608 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 1c3vA1 GLY 608 HA3 0.14 0.07 0.25 -0.51 4.01 3.96 1c3vA1 ALA 609 H -0.55 0.05 -0.51 -0.55 8.40 6.84 1c3vA1 ALA 609 HA -0.35 0.08 0.36 -0.75 4.34 3.67 1c3vA1 ALA 609 HB3 -0.29 0.04 -0.04 -0.04 1.41 1.07 1c3vA1 VAL 610 H -0.14 0.42 -0.19 -0.55 8.24 7.78 1c3vA1 VAL 610 HA -0.10 -0.00 0.34 -0.75 4.13 3.62 1c3vA1 VAL 610 HB -0.10 0.14 0.06 -0.04 2.12 2.18 1c3vA1 VAL 610 HG13 -0.11 0.00 -0.15 -0.04 0.97 0.67 1c3vA1 VAL 610 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.81 1c3vA1 LEU 611 H -0.16 0.55 -0.23 -0.55 8.37 7.99 1c3vA1 LEU 611 HA -0.36 0.07 0.39 -0.75 4.35 3.70 1c3vA1 LEU 611 HB2 -0.15 0.05 0.09 -0.04 1.64 1.59 1c3vA1 LEU 611 HB3 -0.52 -0.00 -0.04 -0.04 1.64 1.03 1c3vA1 LEU 611 HG -0.11 0.07 -0.04 -0.04 1.64 1.51 1c3vA1 LEU 611 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 1c3vA1 LEU 611 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 1c3vA1 SER 612 H -0.14 0.41 -0.30 -0.55 8.46 7.88 1c3vA1 SER 612 HA 0.05 0.02 0.36 -0.75 4.49 4.16 1c3vA1 SER 612 HB2 -0.02 0.14 0.15 -0.04 3.95 4.18 1c3vA1 SER 612 HB3 0.07 -0.03 -0.08 -0.04 3.93 3.84 1c3vA1 MET 613 H -0.06 0.45 -0.19 -0.55 8.47 8.12 1c3vA1 MET 613 HA 0.04 0.02 0.40 -0.75 4.52 4.22 1c3vA1 MET 613 HB2 -0.02 0.12 0.02 -0.04 2.15 2.24 1c3vA1 MET 613 HB3 0.01 -0.01 0.03 -0.04 2.03 2.01 1c3vA1 MET 613 HG2 -0.01 -0.07 -0.00 -0.04 2.63 2.51 1c3vA1 MET 613 HG3 -0.05 0.07 0.02 -0.04 2.56 2.56 1c3vA1 MET 613 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 1c3vA1 HIS 614 H -0.05 0.31 -0.37 -0.55 8.41 7.75 1c3vA1 HIS 614 HA -0.04 0.04 0.39 -0.75 4.63 4.27 1c3vA1 HIS 614 HB2 -0.19 0.03 0.12 -0.04 3.26 3.18 1c3vA1 HIS 614 HB3 -0.51 0.15 0.19 -0.04 3.20 2.98 1c3vA1 HIS 614 HD2 0.04 -0.02 -0.07 -0.04 6.97 6.88 1c3vA1 HIS 614 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1c3vA1 PHE 615 H -0.20 0.57 -0.04 -0.55 8.34 8.13 1c3vA1 PHE 615 HA -0.06 0.05 0.43 -0.75 4.62 4.29 1c3vA1 PHE 615 HB2 0.08 0.04 0.10 -0.04 3.15 3.32 1c3vA1 PHE 615 HB3 0.04 -0.03 -0.01 -0.04 3.06 3.02 1c3vA1 PHE 615 HD2 0.04 -0.03 -0.09 -0.04 7.28 7.16 1c3vA1 PHE 615 HE2 0.12 -0.02 -0.06 -0.04 7.38 7.38 1c3vA1 PHE 615 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.30 1c3vA1 ALA 616 H 0.18 0.58 -0.15 -0.55 8.40 8.46 1c3vA1 ALA 616 HA 0.40 -0.01 0.32 -0.75 4.34 4.30 1c3vA1 ALA 616 HB3 0.20 0.02 0.07 -0.04 1.41 1.66 1c3vA1 LYS 617 H 0.08 0.42 -0.31 -0.55 8.42 8.05 1c3vA1 LYS 617 HA 0.07 0.04 0.28 -0.75 4.32 3.96 1c3vA1 LYS 617 HB2 0.01 0.18 0.18 -0.04 1.87 2.20 1c3vA1 LYS 617 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1c3vA1 LYS 617 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1c3vA1 LYS 617 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1c3vA1 LYS 617 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1c3vA1 LYS 617 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1c3vA1 LYS 617 HE2 0.03 0.10 0.03 -0.04 2.99 3.11 1c3vA1 LYS 617 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1c3vA1 GLN 618 H 0.02 0.28 -0.26 -0.55 8.47 7.96 1c3vA1 GLN 618 HA 0.04 0.06 0.43 -0.75 4.36 4.13 1c3vA1 GLN 618 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 1c3vA1 GLN 618 HB3 0.04 -0.06 0.05 -0.04 2.02 2.01 1c3vA1 GLN 618 HG2 -0.08 -0.04 0.02 -0.04 2.40 2.26 1c3vA1 GLN 618 HG3 -0.16 0.34 0.15 -0.04 2.39 2.68 1c3vA1 GLN 618 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 1c3vA1 GLN 618 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1c3vA1 ALA 619 H -0.01 0.45 -0.14 -0.55 8.40 8.16 1c3vA1 ALA 619 HA 0.19 0.11 0.72 -0.75 4.34 4.60 1c3vA1 ALA 619 HB3 -0.31 -0.02 -0.01 -0.04 1.41 1.03 1c3vA1 ALA 620 H -0.03 0.43 -0.16 -0.55 8.40 8.09 1c3vA1 ALA 620 HA 0.11 -0.02 0.27 -0.75 4.34 3.94 1c3vA1 ALA 620 HB3 0.15 0.04 0.06 -0.04 1.41 1.61 1c3vA1 ARG 621 H -0.03 0.16 -0.24 -0.55 8.46 7.80 1c3vA1 ARG 621 HA -0.06 0.11 0.34 -0.75 4.34 3.97 1c3vA1 ARG 621 HB2 -0.40 0.00 0.03 -0.04 1.90 1.49 1c3vA1 ARG 621 HB3 -0.33 -0.05 0.04 -0.04 1.80 1.42 1c3vA1 ARG 621 HG2 -0.07 0.10 -0.00 -0.04 1.67 1.66 1c3vA1 ARG 621 HG3 -0.10 0.00 0.07 -0.04 1.67 1.60 1c3vA1 ARG 621 HD2 -0.12 -0.07 0.06 -0.04 3.22 3.06 1c3vA1 ARG 621 HD3 -0.16 -0.07 0.05 -0.04 3.22 2.99 1c3vA1 PHE 622 H 0.08 0.32 -0.35 -0.55 8.34 7.84 1c3vA1 PHE 622 HA -0.20 0.07 0.52 -0.75 4.62 4.25 1c3vA1 PHE 622 HB2 -0.38 0.12 0.05 -0.04 3.15 2.91 1c3vA1 PHE 622 HB3 -0.57 -0.10 0.12 -0.04 3.06 2.47 1c3vA1 PHE 622 HD2 -0.13 0.04 0.06 -0.04 7.28 7.20 1c3vA1 PHE 622 HE2 -0.07 0.05 0.03 -0.04 7.38 7.35 1c3vA1 PHE 622 HZ -0.05 -0.04 -0.00 -0.04 7.32 7.18 1c3vA1 PHE 623 H 0.17 0.51 -0.32 -0.55 8.34 8.15 1c3vA1 PHE 623 HA 0.08 0.08 0.97 -0.75 4.62 5.00 1c3vA1 PHE 623 HB2 0.21 0.10 -0.03 -0.04 3.15 3.39 1c3vA1 PHE 623 HB3 0.17 0.00 0.06 -0.04 3.06 3.25 1c3vA1 PHE 623 HD2 -0.05 0.12 -0.32 -0.04 7.28 6.99 1c3vA1 PHE 623 HE2 -0.08 -0.04 -0.19 -0.04 7.38 7.03 1c3vA1 PHE 623 HZ -0.05 -0.05 -0.15 -0.04 7.32 7.03 1c3vA1 ASP 624 H 0.24 0.18 0.34 -0.55 8.40 8.61 1c3vA1 ASP 624 HA 0.09 0.17 0.61 -0.75 4.63 4.76 1c3vA1 ASP 624 HB2 0.11 -0.03 0.18 -0.04 2.71 2.93 1c3vA1 ASP 624 HB3 0.07 0.01 0.12 -0.04 2.70 2.85 1c3vA1 SER 625 H 0.19 0.41 0.31 -0.55 8.46 8.83 1c3vA1 SER 625 HA 0.09 0.24 1.02 -0.75 4.49 5.09 1c3vA1 SER 625 HB2 0.07 -0.14 0.07 -0.04 3.95 3.91 1c3vA1 SER 625 HB3 0.05 0.02 0.04 -0.04 3.93 3.99 1c3vA1 ALA 626 H 0.03 0.29 0.21 -0.55 8.40 8.39 1c3vA1 ALA 626 HA -0.18 0.36 0.92 -0.75 4.34 4.68 1c3vA1 ALA 626 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 1c3vA1 GLU 627 H -0.22 0.58 0.40 -0.55 8.60 8.81 1c3vA1 GLU 627 HA -0.05 0.26 0.74 -0.75 4.29 4.49 1c3vA1 GLU 627 HB2 -0.02 -0.09 -0.00 -0.04 2.09 1.94 1c3vA1 GLU 627 HB3 0.07 -0.01 0.00 -0.04 1.99 2.01 1c3vA1 GLU 627 HG2 0.01 0.17 0.20 -0.04 2.34 2.69 1c3vA1 GLU 627 HG3 0.01 -0.07 -0.25 -0.04 2.34 1.99 1c3vA1 VAL 628 H -0.02 0.69 0.35 -0.55 8.24 8.71 1c3vA1 VAL 628 HA -0.04 0.26 1.26 -0.75 4.13 4.85 1c3vA1 VAL 628 HB -0.02 -0.03 0.16 -0.04 2.12 2.19 1c3vA1 VAL 628 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 1c3vA1 VAL 628 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.70 1c3vA1 ILE 629 H 0.02 0.76 0.40 -0.55 8.25 8.88 1c3vA1 ILE 629 HA 0.12 0.16 1.09 -0.75 4.18 4.79 1c3vA1 ILE 629 HB 0.02 -0.05 0.14 -0.04 1.89 1.95 1c3vA1 ILE 629 HG12 0.06 0.05 -0.10 -0.04 1.49 1.46 1c3vA1 ILE 629 HG13 0.03 0.00 -0.21 -0.04 1.21 0.99 1c3vA1 ILE 629 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1c3vA1 ILE 629 HD13 -0.05 0.00 -0.09 -0.04 0.88 0.70 1c3vA1 GLU 630 H 0.09 0.94 0.45 -0.55 8.60 9.53 1c3vA1 GLU 630 HA 0.11 0.16 1.10 -0.75 4.29 4.90 1c3vA1 GLU 630 HB2 0.12 -0.04 0.08 -0.04 2.09 2.20 1c3vA1 GLU 630 HB3 0.09 0.08 0.16 -0.04 1.99 2.28 1c3vA1 GLU 630 HG2 0.42 0.16 0.02 -0.04 2.34 2.90 1c3vA1 GLU 630 HG3 0.21 -0.20 0.08 -0.04 2.34 2.39 1c3vA1 LEU 631 H 0.07 0.69 0.33 -0.55 8.37 8.91 1c3vA1 LEU 631 HA 0.10 0.27 1.09 -0.75 4.35 5.05 1c3vA1 LEU 631 HB2 0.01 -0.09 0.04 -0.04 1.64 1.56 1c3vA1 LEU 631 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 1c3vA1 LEU 631 HG 0.02 0.08 -0.39 -0.04 1.64 1.31 1c3vA1 LEU 631 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.62 1c3vA1 LEU 631 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1c3vA1 HIS 632 H 0.14 0.83 0.39 -0.55 8.41 9.22 1c3vA1 HIS 632 HA 0.11 0.13 0.78 -0.75 4.63 4.90 1c3vA1 HIS 632 HB2 -0.10 0.04 0.07 -0.04 3.26 3.23 1c3vA1 HIS 632 HB3 -0.31 -0.00 0.22 -0.04 3.20 3.07 1c3vA1 HIS 632 HD2 0.05 0.06 0.21 -0.04 6.97 7.25 1c3vA1 HIS 632 HE1 0.05 -0.05 0.04 -0.04 7.75 7.75 1c3vA1 HIS 633 H 0.08 0.30 0.16 -0.55 8.41 8.40 1c3vA1 HIS 633 HA 0.07 0.26 0.47 -0.75 4.63 4.68 1c3vA1 HIS 633 HB2 0.18 -0.02 0.15 -0.04 3.26 3.53 1c3vA1 HIS 633 HB3 0.15 0.34 0.23 -0.04 3.20 3.87 1c3vA1 HIS 633 HD2 0.19 0.17 0.18 -0.04 6.97 7.47 1c3vA1 HIS 633 HE1 0.16 0.08 -0.36 -0.04 7.75 7.58 1c3vA1 PRO 634 HA -0.05 0.16 0.41 -0.51 4.44 4.45 1c3vA1 PRO 634 HB2 -0.13 0.07 0.11 -0.04 2.28 2.28 1c3vA1 PRO 634 HB3 -0.06 0.05 -0.12 -0.04 2.02 1.85 1c3vA1 PRO 634 HG2 -0.51 0.05 -0.05 -0.04 2.03 1.48 1c3vA1 PRO 634 HG3 -0.11 -0.00 -0.01 -0.04 2.03 1.87 1c3vA1 PRO 634 HD2 0.04 0.05 0.19 -0.04 3.68 3.92 1c3vA1 PRO 634 HD3 0.02 0.27 -0.40 -0.04 3.65 3.50 1c3vA1 HIS 635 H 0.48 0.03 -0.73 -0.55 8.41 7.65 1c3vA1 HIS 635 HA 0.13 0.26 0.77 -0.75 4.63 5.03 1c3vA1 HIS 635 HB2 0.27 -0.05 -0.04 -0.04 3.26 3.41 1c3vA1 HIS 635 HB3 0.13 -0.01 0.11 -0.04 3.20 3.38 1c3vA1 HIS 635 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 1c3vA1 HIS 635 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 1c3vA1 LYS 636 H -0.05 0.31 -0.09 -0.55 8.42 8.04 1c3vA1 LYS 636 HA 0.10 -0.05 0.57 -0.75 4.32 4.19 1c3vA1 LYS 636 HB2 -0.36 0.12 0.13 -0.04 1.87 1.73 1c3vA1 LYS 636 HB3 -0.13 0.11 -0.07 -0.04 1.79 1.66 1c3vA1 LYS 636 HG2 -0.08 -0.12 0.13 -0.04 1.46 1.35 1c3vA1 LYS 636 HG3 -0.22 -0.03 0.09 -0.04 1.46 1.25 1c3vA1 LYS 636 HD2 -0.43 0.00 0.02 -0.04 1.69 1.23 1c3vA1 LYS 636 HD3 -0.20 0.40 0.03 -0.04 1.68 1.87 1c3vA1 LYS 636 HE2 -0.61 -0.00 0.08 -0.04 2.99 2.42 1c3vA1 LYS 636 HE3 -0.41 -0.14 0.07 -0.04 2.99 2.47 1c3vA1 ALA 637 H 0.04 0.02 0.21 -0.55 8.40 8.11 1c3vA1 ALA 637 HA 0.04 0.22 0.55 -0.75 4.34 4.39 1c3vA1 ALA 637 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 1c3vA1 ASP 638 H -0.05 -0.04 -0.01 -0.55 8.40 7.75 1c3vA1 ASP 638 HA -0.03 0.25 0.84 -0.75 4.63 4.93 1c3vA1 ASP 638 HB2 -0.06 0.13 -0.09 -0.04 2.71 2.66 1c3vA1 ASP 638 HB3 -0.06 -0.00 -0.05 -0.04 2.70 2.55 1c3vA1 ALA 639 H -0.04 0.31 0.09 -0.55 8.40 8.22 1c3vA1 ALA 639 HA -0.05 -0.08 0.55 -0.75 4.34 4.01 1c3vA1 ALA 639 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.30 1c3vA1 PRO 640 HA -0.03 0.07 0.28 -0.51 4.44 4.25 1c3vA1 PRO 640 HB2 -0.01 -0.06 0.01 -0.04 2.28 2.17 1c3vA1 PRO 640 HB3 -0.02 0.07 -0.05 -0.04 2.02 1.98 1c3vA1 PRO 640 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.91 1c3vA1 PRO 640 HG3 -0.03 0.09 -0.03 -0.04 2.03 2.02 1c3vA1 PRO 640 HD2 -0.03 0.11 0.33 -0.04 3.68 4.05 1c3vA1 PRO 640 HD3 -0.03 0.12 0.10 -0.04 3.65 3.80 1c3vA1 SER 641 H -0.05 0.10 0.08 -0.55 8.46 8.04 1c3vA1 SER 641 HA -0.15 0.16 0.43 -0.75 4.49 4.17 1c3vA1 SER 641 HB2 -0.12 -0.04 0.15 -0.04 3.95 3.91 1c3vA1 SER 641 HB3 -0.34 0.15 0.14 -0.04 3.93 3.84 1c3vA1 GLY 642 H -0.06 0.17 0.20 -0.55 8.43 8.19 1c3vA1 GLY 642 HA2 -0.02 0.16 0.41 -0.51 4.01 4.06 1c3vA1 GLY 642 HA3 -0.02 0.04 0.39 -0.51 4.01 3.92 1c3vA1 THR 643 H 0.01 0.08 -0.10 -0.55 8.28 7.73 1c3vA1 THR 643 HA 0.00 0.11 0.31 -0.75 4.39 4.07 1c3vA1 THR 643 HB 0.08 -0.04 -0.01 -0.04 4.32 4.31 1c3vA1 THR 643 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 1c3vA1 ALA 644 H 0.04 0.01 -0.34 -0.55 8.40 7.56 1c3vA1 ALA 644 HA 0.03 0.09 0.31 -0.75 4.34 4.02 1c3vA1 ALA 644 HB3 0.03 0.04 0.00 -0.04 1.41 1.45 1c3vA1 ALA 645 H 0.00 0.45 -0.27 -0.55 8.40 8.02 1c3vA1 ALA 645 HA -0.01 0.07 0.32 -0.75 4.34 3.98 1c3vA1 ALA 645 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 1c3vA1 ARG 646 H 0.01 0.37 -0.29 -0.55 8.46 7.99 1c3vA1 ARG 646 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1c3vA1 ARG 646 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 1c3vA1 ARG 646 HB3 0.00 0.02 0.01 -0.04 1.80 1.78 1c3vA1 ARG 646 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1c3vA1 ARG 646 HG3 0.02 -0.04 0.00 -0.04 1.67 1.62 1c3vA1 ARG 646 HD2 -0.03 -0.10 -0.03 -0.04 3.22 3.03 1c3vA1 ARG 646 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.10 1c3vA1 THR 647 H 0.01 0.58 -0.10 -0.55 8.28 8.23 1c3vA1 THR 647 HA 0.03 0.03 0.40 -0.75 4.39 4.09 1c3vA1 THR 647 HB 0.02 0.07 0.11 -0.04 4.32 4.47 1c3vA1 THR 647 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1c3vA1 ALA 648 H 0.01 0.57 -0.14 -0.55 8.40 8.29 1c3vA1 ALA 648 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1c3vA1 ALA 648 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1c3vA1 LYS 649 H 0.01 0.38 -0.28 -0.55 8.42 7.98 1c3vA1 LYS 649 HA 0.01 0.05 0.36 -0.75 4.32 3.98 1c3vA1 LYS 649 HB2 0.01 0.09 0.20 -0.04 1.87 2.13 1c3vA1 LYS 649 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.69 1c3vA1 LYS 649 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1c3vA1 LYS 649 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1c3vA1 LYS 649 HD2 0.02 0.03 -0.07 -0.04 1.69 1.62 1c3vA1 LYS 649 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 1c3vA1 LYS 649 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1c3vA1 LYS 649 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 1c3vA1 LEU 650 H 0.02 0.46 -0.18 -0.55 8.37 8.12 1c3vA1 LEU 650 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1c3vA1 LEU 650 HB2 0.04 0.10 0.19 -0.04 1.64 1.93 1c3vA1 LEU 650 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 1c3vA1 LEU 650 HG 0.01 0.14 0.05 -0.04 1.64 1.80 1c3vA1 LEU 650 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1c3vA1 LEU 650 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1c3vA1 ILE 651 H 0.06 0.53 -0.15 -0.55 8.25 8.14 1c3vA1 ILE 651 HA 0.12 0.03 0.34 -0.75 4.18 3.93 1c3vA1 ILE 651 HB 0.06 0.10 0.14 -0.04 1.89 2.15 1c3vA1 ILE 651 HG12 0.30 0.04 -0.07 -0.04 1.49 1.71 1c3vA1 ILE 651 HG13 0.12 0.06 -0.02 -0.04 1.21 1.33 1c3vA1 ILE 651 HG23 0.14 0.00 -0.18 -0.04 0.93 0.85 1c3vA1 ILE 651 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.64 1c3vA1 ALA 652 H 0.04 0.59 -0.08 -0.55 8.40 8.39 1c3vA1 ALA 652 HA 0.04 0.07 0.31 -0.75 4.34 4.00 1c3vA1 ALA 652 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1c3vA1 GLU 653 H 0.03 0.35 -0.46 -0.55 8.60 7.97 1c3vA1 GLU 653 HA 0.01 0.04 0.53 -0.75 4.29 4.11 1c3vA1 GLU 653 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1c3vA1 GLU 653 HB3 0.02 0.10 0.14 -0.04 1.99 2.21 1c3vA1 GLU 653 HG2 0.00 -0.03 0.12 -0.04 2.34 2.39 1c3vA1 GLU 653 HG3 0.00 -0.08 0.02 -0.04 2.34 2.25 1c3vA1 ALA 654 H 0.04 0.44 -0.15 -0.55 8.40 8.17 1c3vA1 ALA 654 HA 0.01 0.03 0.61 -0.75 4.34 4.23 1c3vA1 ALA 654 HB3 0.03 -0.00 0.17 -0.04 1.41 1.58 1c3vA1 ARG 655 H 0.03 0.34 -0.32 -0.55 8.46 7.96 1c3vA1 ARG 655 HA 0.00 0.08 0.69 -0.75 4.34 4.36 1c3vA1 ARG 655 HB2 0.04 0.06 0.02 -0.04 1.90 1.98 1c3vA1 ARG 655 HB3 0.03 0.04 0.10 -0.04 1.80 1.93 1c3vA1 ARG 655 HG2 0.06 0.10 -0.21 -0.04 1.67 1.58 1c3vA1 ARG 655 HG3 0.07 -0.15 -0.32 -0.04 1.67 1.23 1c3vA1 ARG 655 HD2 0.19 -0.02 -0.12 -0.04 3.22 3.22 1c3vA1 ARG 655 HD3 0.11 0.00 -0.20 -0.04 3.22 3.09 1c3vA1 LYS 656 H 0.00 0.20 -0.60 -0.55 8.42 7.47 1c3vA1 LYS 656 HA 0.00 0.09 0.29 -0.75 4.32 3.95 1c3vA1 LYS 656 HB2 -0.00 0.15 0.10 -0.04 1.87 2.08 1c3vA1 LYS 656 HB3 -0.01 -0.10 0.05 -0.04 1.79 1.69 1c3vA1 LYS 656 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.34 1c3vA1 LYS 656 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1c3vA1 LYS 656 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 1c3vA1 LYS 656 HD3 0.00 0.31 0.16 -0.04 1.68 2.11 1c3vA1 LYS 656 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.97 1c3vA1 LYS 656 HE3 -0.00 -0.08 0.03 -0.04 2.99 2.89 1c3vA1 GLY 657 H -0.01 0.04 -0.11 -0.55 8.43 7.80 1c3vA1 GLY 657 HA2 -0.01 0.04 0.46 -0.51 4.01 3.99 1c3vA1 GLY 657 HA3 -0.02 -0.08 0.29 -0.51 4.01 3.69 1c3vA1 LEU 658 H -0.01 0.10 -0.29 -0.55 8.37 7.62 1c3vA1 LEU 658 HA -0.01 -0.03 0.46 -0.75 4.35 4.02 1c3vA1 LEU 658 HB2 0.01 0.14 0.06 -0.04 1.64 1.81 1c3vA1 LEU 658 HB3 0.00 0.02 0.14 -0.04 1.64 1.76 1c3vA1 LEU 658 HG -0.02 -0.14 0.02 -0.04 1.64 1.46 1c3vA1 LEU 658 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 1c3vA1 LEU 658 HD23 -0.04 -0.04 -0.04 -0.04 0.89 0.73 1c3vA1 PRO 659 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1c3vA1 PRO 659 HB2 0.01 0.07 0.10 -0.04 2.28 2.42 1c3vA1 PRO 659 HB3 0.01 -0.07 0.15 -0.04 2.02 2.06 1c3vA1 PRO 659 HG2 0.02 0.12 0.04 -0.04 2.03 2.16 1c3vA1 PRO 659 HG3 0.01 -0.07 0.08 -0.04 2.03 2.01 1c3vA1 PRO 659 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 1c3vA1 PRO 659 HD3 0.00 0.07 0.19 -0.04 3.65 3.88 1c3vA1 PRO 660 HA 0.02 0.15 0.55 -0.51 4.44 4.65 1c3vA1 PRO 660 HB2 0.02 0.04 0.13 -0.04 2.28 2.42 1c3vA1 PRO 660 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 1c3vA1 PRO 660 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1c3vA1 PRO 660 HG3 0.01 -0.04 0.07 -0.04 2.03 2.03 1c3vA1 PRO 660 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 1c3vA1 PRO 660 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1c3vA1 ASN 661 H 0.03 0.09 0.20 -0.55 8.53 8.30 1c3vA1 ASN 661 HA 0.05 0.29 0.54 -0.75 4.76 4.88 1c3vA1 ASN 661 HB2 0.02 -0.05 0.18 -0.04 2.88 3.00 1c3vA1 ASN 661 HB3 0.03 -0.02 0.09 -0.04 2.79 2.85 1c3vA1 ASN 661 HD21 0.02 0.21 0.35 -0.04 7.03 7.57 1c3vA1 ASN 661 HD22 0.02 -0.05 0.23 -0.04 7.74 7.89 1c3vA1 PRO 662 HA 0.02 0.07 0.60 -0.51 4.44 4.62 1c3vA1 PRO 662 HB2 0.03 -0.07 0.01 -0.04 2.28 2.21 1c3vA1 PRO 662 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1c3vA1 PRO 662 HG2 0.04 -0.05 0.11 -0.04 2.03 2.09 1c3vA1 PRO 662 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 1c3vA1 PRO 662 HD2 0.05 0.06 0.10 -0.04 3.68 3.84 1c3vA1 PRO 662 HD3 0.04 0.27 0.14 -0.04 3.65 4.06 1c3vA1 ASP 663 H 0.02 0.25 0.09 -0.55 8.40 8.20 1c3vA1 ASP 663 HA 0.02 0.02 0.54 -0.75 4.63 4.45 1c3vA1 ASP 663 HB2 0.02 0.16 -0.24 -0.04 2.71 2.60 1c3vA1 ASP 663 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 1c3vA1 ALA 664 H 0.01 0.16 0.04 -0.55 8.40 8.07 1c3vA1 ALA 664 HA 0.01 0.23 0.60 -0.75 4.34 4.43 1c3vA1 ALA 664 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1c3vA1 THR 665 H 0.01 0.06 -0.46 -0.55 8.28 7.34 1c3vA1 THR 665 HA 0.01 -0.04 0.27 -0.75 4.39 3.87 1c3vA1 THR 665 HB 0.01 0.05 0.02 -0.04 4.32 4.36 1c3vA1 THR 665 HG23 0.01 0.02 -0.31 -0.04 1.22 0.90 1c3vA1 SER 666 H 0.01 0.02 0.25 -0.55 8.46 8.19 1c3vA1 SER 666 HA 0.01 0.21 0.86 -0.75 4.49 4.81 1c3vA1 SER 666 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1c3vA1 SER 666 HB3 0.01 0.11 0.12 -0.04 3.93 4.12 1c3vA1 THR 667 H 0.01 0.07 0.19 -0.55 8.28 8.00 1c3vA1 THR 667 HA 0.00 0.21 0.87 -0.75 4.39 4.72 1c3vA1 THR 667 HB 0.00 0.01 0.00 -0.04 4.32 4.29 1c3vA1 THR 667 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1c3vA1 SER 668 H 0.01 0.29 0.12 -0.55 8.46 8.33 1c3vA1 SER 668 HA 0.01 0.05 0.51 -0.75 4.49 4.30 1c3vA1 SER 668 HB2 0.01 0.04 0.01 -0.04 3.95 3.98 1c3vA1 SER 668 HB3 0.01 -0.00 -0.49 -0.04 3.93 3.41 1c3vA1 LEU 669 H 0.01 0.12 0.12 -0.55 8.37 8.07 1c3vA1 LEU 669 HA 0.01 0.15 0.63 -0.75 4.35 4.38 1c3vA1 LEU 669 HB2 0.01 -0.05 0.11 -0.04 1.64 1.66 1c3vA1 LEU 669 HB3 0.01 0.11 0.01 -0.04 1.64 1.72 1c3vA1 LEU 669 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 1c3vA1 LEU 669 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1c3vA1 LEU 669 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1c3vA1 PRO 670 HA 0.01 0.00 0.41 -0.51 4.44 4.34 1c3vA1 PRO 670 HB2 0.00 0.02 0.13 -0.04 2.28 2.39 1c3vA1 PRO 670 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1c3vA1 PRO 670 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1c3vA1 PRO 670 HG3 0.00 0.08 0.11 -0.04 2.03 2.19 1c3vA1 PRO 670 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 1c3vA1 PRO 670 HD3 0.00 0.17 0.30 -0.04 3.65 4.08 1c3vA1 GLY 671 H 0.01 0.14 0.16 -0.55 8.43 8.20 1c3vA1 GLY 671 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 1c3vA1 GLY 671 HA3 0.01 0.15 0.54 -0.51 4.01 4.20 1c3vA1 ALA 672 H 0.02 0.50 -0.22 -0.55 8.40 8.15 1c3vA1 ALA 672 HA 0.04 0.07 0.34 -0.75 4.34 4.03 1c3vA1 ALA 672 HB3 0.02 -0.01 0.06 -0.04 1.41 1.45 1c3vA1 ARG 673 H 0.04 0.05 -0.26 -0.55 8.46 7.73 1c3vA1 ARG 673 HA 0.19 0.16 0.62 -0.75 4.34 4.55 1c3vA1 ARG 673 HB2 0.02 0.01 0.00 -0.04 1.90 1.89 1c3vA1 ARG 673 HB3 0.04 0.04 0.11 -0.04 1.80 1.96 1c3vA1 ARG 673 HG2 0.04 -0.11 -0.12 -0.04 1.67 1.43 1c3vA1 ARG 673 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 1c3vA1 ARG 673 HD2 0.07 0.06 -0.09 -0.04 3.22 3.21 1c3vA1 ARG 673 HD3 0.03 -0.04 -0.08 -0.04 3.22 3.09 1c3vA1 GLY 674 H 0.09 0.32 -0.57 -0.55 8.43 7.72 1c3vA1 GLY 674 HA2 -0.05 0.00 0.34 -0.51 4.01 3.80 1c3vA1 GLY 674 HA3 -0.49 0.06 0.25 -0.51 4.01 3.33 1c3vA1 ALA 675 H -0.14 0.47 0.35 -0.55 8.40 8.53 1c3vA1 ALA 675 HA -0.05 0.08 0.63 -0.75 4.34 4.25 1c3vA1 ALA 675 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.41 1c3vA1 ASP 676 H -0.04 0.13 0.15 -0.55 8.40 8.09 1c3vA1 ASP 676 HA -0.05 0.23 0.63 -0.75 4.63 4.69 1c3vA1 ASP 676 HB2 -0.03 0.10 -0.02 -0.04 2.71 2.73 1c3vA1 ASP 676 HB3 -0.02 -0.03 0.17 -0.04 2.70 2.78 1c3vA1 VAL 677 H -0.03 0.75 0.05 -0.55 8.24 8.46 1c3vA1 VAL 677 HA -0.02 0.13 0.92 -0.75 4.13 4.40 1c3vA1 VAL 677 HB -0.02 0.14 0.16 -0.04 2.12 2.35 1c3vA1 VAL 677 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1c3vA1 VAL 677 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 1c3vA1 ASP 678 H -0.01 0.19 -0.03 -0.55 8.40 8.00 1c3vA1 ASP 678 HA -0.00 0.03 0.28 -0.75 4.63 4.19 1c3vA1 ASP 678 HB2 0.00 0.19 -0.11 -0.04 2.71 2.75 1c3vA1 ASP 678 HB3 0.01 0.09 0.18 -0.04 2.70 2.93 1c3vA1 GLY 679 H -0.01 -0.02 -0.28 -0.55 8.43 7.58 1c3vA1 GLY 679 HA2 -0.00 -0.03 0.25 -0.51 4.01 3.72 1c3vA1 GLY 679 HA3 0.00 0.21 0.52 -0.51 4.01 4.24 1c3vA1 ILE 680 H -0.01 0.27 -0.61 -0.55 8.25 7.35 1c3vA1 ILE 680 HA -0.01 0.30 0.94 -0.75 4.18 4.66 1c3vA1 ILE 680 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 1c3vA1 ILE 680 HG12 0.01 0.10 -0.14 -0.04 1.49 1.42 1c3vA1 ILE 680 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 1c3vA1 ILE 680 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.75 1c3vA1 ILE 680 HD13 0.03 0.04 -0.14 -0.04 0.88 0.77 1c3vA1 PRO 681 HA -0.12 0.26 0.51 -0.51 4.44 4.58 1c3vA1 PRO 681 HB2 -0.05 -0.12 0.08 -0.04 2.28 2.15 1c3vA1 PRO 681 HB3 -0.11 0.27 0.06 -0.04 2.02 2.20 1c3vA1 PRO 681 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1c3vA1 PRO 681 HG3 -0.02 0.02 0.02 -0.04 2.03 2.02 1c3vA1 PRO 681 HD2 -0.02 0.15 0.42 -0.04 3.68 4.20 1c3vA1 PRO 681 HD3 -0.01 0.30 0.38 -0.04 3.65 4.29 1c3vA1 VAL 682 H -0.21 0.62 0.36 -0.55 8.24 8.46 1c3vA1 VAL 682 HA -0.10 0.27 1.09 -0.75 4.13 4.63 1c3vA1 VAL 682 HB -0.08 -0.07 0.10 -0.04 2.12 2.03 1c3vA1 VAL 682 HG13 -0.02 -0.05 -0.16 -0.04 0.97 0.70 1c3vA1 VAL 682 HG23 -0.05 0.06 -0.17 -0.04 0.95 0.75 1c3vA1 HIS 683 H 0.03 0.74 0.43 -0.55 8.41 9.07 1c3vA1 HIS 683 HA -0.00 0.11 1.00 -0.75 4.63 4.99 1c3vA1 HIS 683 HB2 -0.00 -0.07 0.20 -0.04 3.26 3.35 1c3vA1 HIS 683 HB3 -0.00 0.03 0.02 -0.04 3.20 3.20 1c3vA1 HIS 683 HD2 -0.02 0.04 -0.15 -0.04 6.97 6.80 1c3vA1 HIS 683 HE1 -0.01 0.03 -0.24 -0.04 7.75 7.48 1c3vA1 ALA 684 H 0.07 0.23 0.19 -0.55 8.40 8.34 1c3vA1 ALA 684 HA 0.07 0.23 1.11 -0.75 4.34 5.00 1c3vA1 ALA 684 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1c3vA1 VAL 685 H 0.08 0.81 0.46 -0.55 8.24 9.03 1c3vA1 VAL 685 HA 0.03 0.16 0.86 -0.75 4.13 4.42 1c3vA1 VAL 685 HB 0.03 -0.07 0.21 -0.04 2.12 2.25 1c3vA1 VAL 685 HG13 0.00 -0.00 -0.17 -0.04 0.97 0.76 1c3vA1 VAL 685 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1c3vA1 ARG 686 H 0.01 0.25 0.10 -0.55 8.46 8.27 1c3vA1 ARG 686 HA 0.02 0.31 0.84 -0.75 4.34 4.75 1c3vA1 ARG 686 HB2 -0.00 -0.00 0.17 -0.04 1.90 2.02 1c3vA1 ARG 686 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 1c3vA1 ARG 686 HG2 0.01 -0.08 -0.38 -0.04 1.67 1.18 1c3vA1 ARG 686 HG3 -0.01 0.05 -0.10 -0.04 1.67 1.57 1c3vA1 ARG 686 HD2 -0.04 0.04 -0.08 -0.04 3.22 3.09 1c3vA1 ARG 686 HD3 -0.01 0.09 -0.10 -0.04 3.22 3.16 1c3vA1 LEU 687 H 0.03 0.55 0.10 -0.55 8.37 8.49 1c3vA1 LEU 687 HA -0.00 0.19 1.01 -0.75 4.35 4.79 1c3vA1 LEU 687 HB2 -0.00 -0.06 -0.20 -0.04 1.64 1.33 1c3vA1 LEU 687 HB3 -0.00 -0.03 -0.14 -0.04 1.64 1.42 1c3vA1 LEU 687 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 1c3vA1 LEU 687 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 1c3vA1 LEU 687 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.74 1c3vA1 ALA 688 H 0.00 0.16 0.17 -0.55 8.40 8.18 1c3vA1 ALA 688 HA 0.02 0.02 0.54 -0.75 4.34 4.16 1c3vA1 ALA 688 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 1c3vA1 GLY 689 H 0.07 0.14 0.23 -0.55 8.43 8.32 1c3vA1 GLY 689 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 1c3vA1 GLY 689 HA3 0.02 0.16 0.57 -0.51 4.01 4.26 1c3vA1 LEU 690 H 0.08 0.26 -0.29 -0.55 8.37 7.88 1c3vA1 LEU 690 HA 0.15 0.17 0.72 -0.75 4.35 4.64 1c3vA1 LEU 690 HB2 0.10 0.18 -0.31 -0.04 1.64 1.57 1c3vA1 LEU 690 HB3 0.20 -0.11 -0.22 -0.04 1.64 1.47 1c3vA1 LEU 690 HG -0.03 0.07 -0.32 -0.04 1.64 1.32 1c3vA1 LEU 690 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1c3vA1 LEU 690 HD23 -0.37 0.01 -0.15 -0.04 0.89 0.34 1c3vA1 VAL 691 H 0.53 0.11 -0.01 -0.55 8.24 8.32 1c3vA1 VAL 691 HA 0.25 0.13 0.93 -0.75 4.13 4.68 1c3vA1 VAL 691 HB -0.09 0.31 0.29 -0.04 2.12 2.58 1c3vA1 VAL 691 HG13 0.09 -0.06 -0.13 -0.04 0.97 0.82 1c3vA1 VAL 691 HG23 0.07 0.04 -0.18 -0.04 0.95 0.84 1c3vA1 ALA 692 H -0.51 0.44 0.22 -0.55 8.40 8.00 1c3vA1 ALA 692 HA -0.66 0.17 0.97 -0.75 4.34 4.06 1c3vA1 ALA 692 HB3 0.17 -0.01 0.06 -0.04 1.41 1.59 1c3vA1 HIS 693 H -0.47 0.60 0.40 -0.55 8.41 8.39 1c3vA1 HIS 693 HA -0.08 0.21 1.06 -0.75 4.63 5.06 1c3vA1 HIS 693 HB2 -0.09 -0.01 0.08 -0.04 3.26 3.21 1c3vA1 HIS 693 HB3 -0.07 0.09 0.13 -0.04 3.20 3.32 1c3vA1 HIS 693 HD2 -0.12 0.20 -0.24 -0.04 6.97 6.77 1c3vA1 HIS 693 HE1 -0.06 0.06 -0.13 -0.04 7.75 7.57 1c3vA1 GLN 694 H 0.10 0.63 0.42 -0.55 8.47 9.08 1c3vA1 GLN 694 HA 0.09 0.21 1.02 -0.75 4.36 4.92 1c3vA1 GLN 694 HB2 0.14 -0.09 -0.15 -0.04 2.15 2.01 1c3vA1 GLN 694 HB3 0.14 -0.05 0.02 -0.04 2.02 2.09 1c3vA1 GLN 694 HG2 0.06 0.10 -0.17 -0.04 2.40 2.35 1c3vA1 GLN 694 HG3 0.08 0.05 0.07 -0.04 2.39 2.55 1c3vA1 GLN 694 HE21 0.04 0.01 -0.19 -0.04 6.97 6.79 1c3vA1 GLN 694 HE22 0.06 0.06 -0.16 -0.04 7.69 7.60 1c3vA1 GLU 695 H 0.05 0.73 0.41 -0.55 8.60 9.25 1c3vA1 GLU 695 HA 0.04 0.20 1.00 -0.75 4.29 4.77 1c3vA1 GLU 695 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.05 1c3vA1 GLU 695 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1c3vA1 GLU 695 HG2 0.01 0.03 -0.10 -0.04 2.34 2.23 1c3vA1 GLU 695 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 1c3vA1 VAL 696 H 0.01 0.56 0.30 -0.55 8.24 8.56 1c3vA1 VAL 696 HA -0.13 0.21 1.08 -0.75 4.13 4.53 1c3vA1 VAL 696 HB 0.02 -0.06 0.22 -0.04 2.12 2.26 1c3vA1 VAL 696 HG13 -0.41 0.03 -0.07 -0.04 0.97 0.47 1c3vA1 VAL 696 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 1c3vA1 LEU 697 H -0.26 0.74 0.37 -0.55 8.37 8.68 1c3vA1 LEU 697 HA -0.16 0.30 1.20 -0.75 4.35 4.93 1c3vA1 LEU 697 HB2 -0.12 -0.00 0.09 -0.04 1.64 1.58 1c3vA1 LEU 697 HB3 -0.09 0.02 -0.10 -0.04 1.64 1.43 1c3vA1 LEU 697 HG -0.05 0.01 -0.16 -0.04 1.64 1.40 1c3vA1 LEU 697 HD13 -0.05 -0.05 -0.33 -0.04 0.93 0.45 1c3vA1 LEU 697 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 1c3vA1 PHE 698 H -0.12 0.57 0.38 -0.55 8.34 8.62 1c3vA1 PHE 698 HA -0.16 0.40 1.08 -0.75 4.62 5.18 1c3vA1 PHE 698 HB2 -0.95 -0.11 0.14 -0.04 3.15 2.19 1c3vA1 PHE 698 HB3 -1.29 0.09 -0.01 -0.04 3.06 1.80 1c3vA1 PHE 698 HD2 -0.10 0.10 -0.08 -0.04 7.28 7.17 1c3vA1 PHE 698 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.26 1c3vA1 PHE 698 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.31 1c3vA1 GLY 699 H 0.12 0.64 0.31 -0.55 8.43 8.96 1c3vA1 GLY 699 HA2 0.10 0.24 1.20 -0.51 4.01 5.03 1c3vA1 GLY 699 HA3 0.08 -0.03 0.31 -0.51 4.01 3.86 1c3vA1 THR 700 H 0.19 0.72 0.41 -0.55 8.28 9.05 1c3vA1 THR 700 HA 0.15 0.06 0.66 -0.75 4.39 4.51 1c3vA1 THR 700 HB 0.29 0.04 -0.01 -0.04 4.32 4.60 1c3vA1 THR 700 HG23 0.21 0.04 -0.16 -0.04 1.22 1.26 1c3vA1 GLU 701 H 0.06 0.17 0.17 -0.55 8.60 8.46 1c3vA1 GLU 701 HA 0.05 -0.02 0.46 -0.75 4.29 4.02 1c3vA1 GLU 701 HB2 0.03 0.02 0.22 -0.04 2.09 2.31 1c3vA1 GLU 701 HB3 0.03 0.04 0.11 -0.04 1.99 2.12 1c3vA1 GLU 701 HG2 0.03 0.01 0.08 -0.04 2.34 2.41 1c3vA1 GLU 701 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1c3vA1 GLY 702 H 0.04 0.11 0.29 -0.55 8.43 8.33 1c3vA1 GLY 702 HA2 0.03 -0.03 0.38 -0.51 4.01 3.89 1c3vA1 GLY 702 HA3 0.03 0.05 0.45 -0.51 4.01 4.04 1c3vA1 GLU 703 H 0.08 0.47 -0.26 -0.55 8.60 8.34 1c3vA1 GLU 703 HA 0.06 0.07 0.58 -0.75 4.29 4.24 1c3vA1 GLU 703 HB2 0.10 0.01 0.04 -0.04 2.09 2.20 1c3vA1 GLU 703 HB3 0.06 0.11 -0.15 -0.04 1.99 1.97 1c3vA1 GLU 703 HG2 0.09 0.12 -0.29 -0.04 2.34 2.22 1c3vA1 GLU 703 HG3 0.22 -0.07 -0.29 -0.04 2.34 2.16 1c3vA1 THR 704 H 0.06 0.25 0.22 -0.55 8.28 8.26 1c3vA1 THR 704 HA 0.03 0.30 1.06 -0.75 4.39 5.03 1c3vA1 THR 704 HB -0.02 0.05 0.06 -0.04 4.32 4.37 1c3vA1 THR 704 HG23 0.03 -0.03 -0.18 -0.04 1.22 1.00 1c3vA1 LEU 705 H -0.14 0.67 0.36 -0.55 8.37 8.72 1c3vA1 LEU 705 HA -0.00 0.12 0.88 -0.75 4.35 4.59 1c3vA1 LEU 705 HB2 -0.04 0.05 -0.09 -0.04 1.64 1.51 1c3vA1 LEU 705 HB3 -0.35 -0.00 0.09 -0.04 1.64 1.34 1c3vA1 LEU 705 HG 0.06 -0.02 -0.34 -0.04 1.64 1.30 1c3vA1 LEU 705 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.90 1c3vA1 LEU 705 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1c3vA1 THR 706 H 0.02 0.21 0.14 -0.55 8.28 8.10 1c3vA1 THR 706 HA 0.01 0.45 1.20 -0.75 4.39 5.29 1c3vA1 THR 706 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1c3vA1 THR 706 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 1c3vA1 ILE 707 H 0.06 0.58 0.27 -0.55 8.25 8.61 1c3vA1 ILE 707 HA 0.11 0.16 0.90 -0.75 4.18 4.59 1c3vA1 ILE 707 HB 0.16 -0.05 0.21 -0.04 1.89 2.18 1c3vA1 ILE 707 HG12 0.16 0.04 -0.11 -0.04 1.49 1.54 1c3vA1 ILE 707 HG13 0.18 -0.04 -0.33 -0.04 1.21 0.98 1c3vA1 ILE 707 HG23 0.25 -0.00 -0.06 -0.04 0.93 1.08 1c3vA1 ILE 707 HD13 0.34 0.01 -0.14 -0.04 0.88 1.05 1c3vA1 ARG 708 H 0.09 0.25 0.11 -0.55 8.46 8.35 1c3vA1 ARG 708 HA 0.09 0.31 1.31 -0.75 4.34 5.29 1c3vA1 ARG 708 HB2 0.04 -0.02 -0.03 -0.04 1.90 1.85 1c3vA1 ARG 708 HB3 0.05 0.00 0.07 -0.04 1.80 1.87 1c3vA1 ARG 708 HG2 0.04 -0.09 -0.52 -0.04 1.67 1.05 1c3vA1 ARG 708 HG3 0.05 0.12 -0.04 -0.04 1.67 1.76 1c3vA1 ARG 708 HD2 0.01 0.01 -0.08 -0.04 3.22 3.13 1c3vA1 ARG 708 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.04 1c3vA1 HIS 709 H 0.15 0.62 0.36 -0.55 8.41 8.99 1c3vA1 HIS 709 HA 0.05 0.19 0.94 -0.75 4.63 5.05 1c3vA1 HIS 709 HB2 0.05 0.12 -0.19 -0.04 3.26 3.19 1c3vA1 HIS 709 HB3 0.04 -0.03 0.05 -0.04 3.20 3.23 1c3vA1 HIS 709 HD2 0.02 0.08 -0.06 -0.04 6.97 6.97 1c3vA1 HIS 709 HE1 0.03 -0.02 -0.13 -0.04 7.75 7.58 1c3vA1 ASP 710 H -0.40 0.23 0.14 -0.55 8.40 7.82 1c3vA1 ASP 710 HA -0.21 0.20 1.12 -0.75 4.63 4.99 1c3vA1 ASP 710 HB2 -0.07 0.02 0.12 -0.04 2.71 2.73 1c3vA1 ASP 710 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.63 1c3vA1 SER 711 H -0.55 0.84 0.30 -0.55 8.46 8.50 1c3vA1 SER 711 HA -0.27 0.09 0.90 -0.75 4.49 4.45 1c3vA1 SER 711 HB2 -0.17 0.25 0.31 -0.04 3.95 4.30 1c3vA1 SER 711 HB3 -0.22 -0.05 0.13 -0.04 3.93 3.75 1c3vA1 LEU 712 H -0.13 0.27 0.02 -0.55 8.37 7.98 1c3vA1 LEU 712 HA 0.01 0.12 0.60 -0.75 4.35 4.32 1c3vA1 LEU 712 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.64 1c3vA1 LEU 712 HB3 -0.01 0.05 0.06 -0.04 1.64 1.70 1c3vA1 LEU 712 HG 0.06 -0.01 -0.04 -0.04 1.64 1.62 1c3vA1 LEU 712 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1c3vA1 LEU 712 HD23 0.00 0.02 0.01 -0.04 0.89 0.89 1c3vA1 ASP 713 H -0.14 0.11 -0.02 -0.55 8.40 7.81 1c3vA1 ASP 713 HA -0.05 0.26 0.85 -0.75 4.63 4.94 1c3vA1 ASP 713 HB2 -0.05 0.12 -0.16 -0.04 2.71 2.58 1c3vA1 ASP 713 HB3 -0.08 -0.07 0.04 -0.04 2.70 2.55 1c3vA1 ARG 714 H -0.04 0.30 0.14 -0.55 8.46 8.30 1c3vA1 ARG 714 HA -0.12 0.08 0.47 -0.75 4.34 4.02 1c3vA1 ARG 714 HB2 0.01 0.10 0.09 -0.04 1.90 2.05 1c3vA1 ARG 714 HB3 0.10 0.00 0.09 -0.04 1.80 1.95 1c3vA1 ARG 714 HG2 0.20 -0.02 -0.01 -0.04 1.67 1.80 1c3vA1 ARG 714 HG3 0.04 0.06 0.03 -0.04 1.67 1.76 1c3vA1 ARG 714 HD2 0.00 0.15 -0.15 -0.04 3.22 3.18 1c3vA1 ARG 714 HD3 0.06 -0.08 -0.13 -0.04 3.22 3.03 1c3vA1 THR 715 H -0.08 0.10 -0.37 -0.55 8.28 7.37 1c3vA1 THR 715 HA -0.04 0.13 0.43 -0.75 4.39 4.15 1c3vA1 THR 715 HB -0.04 0.08 0.08 -0.04 4.32 4.40 1c3vA1 THR 715 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 1c3vA1 SER 716 H -0.26 0.38 -0.41 -0.55 8.46 7.62 1c3vA1 SER 716 HA -0.11 0.12 0.39 -0.75 4.49 4.13 1c3vA1 SER 716 HB2 -0.18 -0.06 0.17 -0.04 3.95 3.85 1c3vA1 SER 716 HB3 -0.22 -0.00 0.20 -0.04 3.93 3.86 1c3vA1 PHE 717 H -0.21 0.36 -0.50 -0.55 8.34 7.44 1c3vA1 PHE 717 HA 0.12 0.07 0.46 -0.75 4.62 4.51 1c3vA1 PHE 717 HB2 -0.06 0.16 0.00 -0.04 3.15 3.22 1c3vA1 PHE 717 HB3 0.15 -0.05 0.02 -0.04 3.06 3.14 1c3vA1 PHE 717 HD2 0.06 0.01 -0.01 -0.04 7.28 7.31 1c3vA1 PHE 717 HE2 0.09 -0.03 -0.00 -0.04 7.38 7.40 1c3vA1 PHE 717 HZ 0.10 0.02 -0.01 -0.04 7.32 7.40 1c3vA1 VAL 718 H 0.03 0.32 -0.23 -0.55 8.24 7.82 1c3vA1 VAL 718 HA -0.00 -0.01 0.35 -0.75 4.13 3.71 1c3vA1 VAL 718 HB -0.01 0.20 0.17 -0.04 2.12 2.45 1c3vA1 VAL 718 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1c3vA1 VAL 718 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.89 1c3vA1 PRO 719 HA 0.01 0.08 0.36 -0.51 4.44 4.39 1c3vA1 PRO 719 HB2 0.04 -0.02 0.06 -0.04 2.28 2.31 1c3vA1 PRO 719 HB3 0.02 0.08 0.05 -0.04 2.02 2.12 1c3vA1 PRO 719 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1c3vA1 PRO 719 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1c3vA1 PRO 719 HD2 0.03 0.15 -0.23 -0.04 3.68 3.59 1c3vA1 PRO 719 HD3 0.00 0.23 0.14 -0.04 3.65 3.98 1c3vA1 GLY 720 H 0.11 0.18 -0.27 -0.55 8.43 7.90 1c3vA1 GLY 720 HA2 0.11 0.06 0.40 -0.51 4.01 4.07 1c3vA1 GLY 720 HA3 0.27 0.19 0.33 -0.51 4.01 4.28 1c3vA1 VAL 721 H -0.06 0.43 -0.14 -0.55 8.24 7.93 1c3vA1 VAL 721 HA -0.64 0.00 0.38 -0.75 4.13 3.11 1c3vA1 VAL 721 HB -0.12 0.10 0.17 -0.04 2.12 2.24 1c3vA1 VAL 721 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.62 1c3vA1 VAL 721 HG23 -0.47 0.02 -0.05 -0.04 0.95 0.41 1c3vA1 LEU 722 H -0.04 0.66 0.02 -0.55 8.37 8.46 1c3vA1 LEU 722 HA -0.03 0.02 0.31 -0.75 4.35 3.89 1c3vA1 LEU 722 HB2 -0.01 0.06 0.03 -0.04 1.64 1.68 1c3vA1 LEU 722 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 1c3vA1 LEU 722 HG -0.02 0.03 -0.03 -0.04 1.64 1.58 1c3vA1 LEU 722 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 1c3vA1 LEU 722 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 1c3vA1 LEU 723 H -0.00 0.46 -0.33 -0.55 8.37 7.95 1c3vA1 LEU 723 HA -0.01 0.02 0.40 -0.75 4.35 4.01 1c3vA1 LEU 723 HB2 -0.02 0.00 0.09 -0.04 1.64 1.68 1c3vA1 LEU 723 HB3 0.02 0.10 0.15 -0.04 1.64 1.86 1c3vA1 LEU 723 HG -0.03 0.00 -0.31 -0.04 1.64 1.25 1c3vA1 LEU 723 HD13 -0.13 0.01 0.01 -0.04 0.93 0.78 1c3vA1 LEU 723 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1c3vA1 ALA 724 H 0.02 0.44 -0.18 -0.55 8.40 8.13 1c3vA1 ALA 724 HA 0.02 0.06 0.37 -0.75 4.34 4.04 1c3vA1 ALA 724 HB3 0.11 -0.00 0.03 -0.04 1.41 1.50 1c3vA1 VAL 725 H -0.02 0.45 -0.21 -0.55 8.24 7.91 1c3vA1 VAL 725 HA -0.00 -0.01 0.32 -0.75 4.13 3.68 1c3vA1 VAL 725 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1c3vA1 VAL 725 HG13 0.01 0.00 -0.24 -0.04 0.97 0.69 1c3vA1 VAL 725 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 1c3vA1 ARG 726 H -0.01 0.56 -0.10 -0.55 8.46 8.36 1c3vA1 ARG 726 HA -0.00 0.08 0.44 -0.75 4.34 4.11 1c3vA1 ARG 726 HB2 -0.00 0.06 0.14 -0.04 1.90 2.06 1c3vA1 ARG 726 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 1c3vA1 ARG 726 HG2 0.00 0.02 -0.00 -0.04 1.67 1.66 1c3vA1 ARG 726 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 1c3vA1 ARG 726 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1c3vA1 ARG 726 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1c3vA1 ARG 727 H -0.01 0.45 -0.18 -0.55 8.46 8.17 1c3vA1 ARG 727 HA -0.02 0.13 0.67 -0.75 4.34 4.37 1c3vA1 ARG 727 HB2 -0.02 0.02 0.05 -0.04 1.90 1.92 1c3vA1 ARG 727 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.83 1c3vA1 ARG 727 HG2 -0.00 -0.11 -0.08 -0.04 1.67 1.43 1c3vA1 ARG 727 HG3 -0.01 0.18 0.08 -0.04 1.67 1.88 1c3vA1 ARG 727 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 1c3vA1 ARG 727 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1c3vA1 ILE 728 H -0.05 0.29 -0.72 -0.55 8.25 7.22 1c3vA1 ILE 728 HA -0.05 0.02 0.30 -0.75 4.18 3.70 1c3vA1 ILE 728 HB -0.04 0.14 0.12 -0.04 1.89 2.07 1c3vA1 ILE 728 HG12 -0.01 -0.10 -0.14 -0.04 1.49 1.20 1c3vA1 ILE 728 HG13 -0.22 0.02 -0.26 -0.04 1.21 0.71 1c3vA1 ILE 728 HG23 -0.17 0.03 0.02 -0.04 0.93 0.77 1c3vA1 ILE 728 HD13 -0.00 -0.03 -0.15 -0.04 0.88 0.65 1c3vA1 ALA 729 H -0.17 0.17 -0.14 -0.55 8.40 7.71 1c3vA1 ALA 729 HA -0.29 0.08 0.22 -0.75 4.34 3.60 1c3vA1 ALA 729 HB3 -0.13 0.01 0.04 -0.04 1.41 1.29 1c3vA1 GLU 730 H -0.06 0.21 -0.72 -0.55 8.60 7.49 1c3vA1 GLU 730 HA -0.02 -0.02 0.30 -0.75 4.29 3.79 1c3vA1 GLU 730 HB2 -0.03 0.32 0.09 -0.04 2.09 2.43 1c3vA1 GLU 730 HB3 -0.02 -0.03 -0.09 -0.04 1.99 1.82 1c3vA1 GLU 730 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1c3vA1 GLU 730 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 1c3vA1 ARG 731 H -0.04 0.41 -0.29 -0.55 8.46 7.99 1c3vA1 ARG 731 HA -0.01 0.17 0.87 -0.75 4.34 4.62 1c3vA1 ARG 731 HB2 -0.02 -0.03 -0.00 -0.04 1.90 1.81 1c3vA1 ARG 731 HB3 -0.02 0.04 -0.09 -0.04 1.80 1.69 1c3vA1 ARG 731 HG2 -0.02 0.07 -0.20 -0.04 1.67 1.48 1c3vA1 ARG 731 HG3 -0.02 -0.05 -0.30 -0.04 1.67 1.26 1c3vA1 ARG 731 HD2 -0.02 -0.03 -0.12 -0.04 3.22 3.01 1c3vA1 ARG 731 HD3 -0.02 -0.07 -0.13 -0.04 3.22 2.96 1c3vA1 PRO 732 HA 0.03 0.08 0.39 -0.51 4.44 4.44 1c3vA1 PRO 732 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.20 1c3vA1 PRO 732 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1c3vA1 PRO 732 HG2 0.01 -0.03 0.06 -0.04 2.03 2.03 1c3vA1 PRO 732 HG3 0.01 0.11 -0.01 -0.04 2.03 2.11 1c3vA1 PRO 732 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1c3vA1 PRO 732 HD3 -0.00 0.24 0.21 -0.04 3.65 4.05 1c3vA1 GLY 733 H 0.06 0.43 0.36 -0.55 8.43 8.72 1c3vA1 GLY 733 HA2 0.05 0.03 0.40 -0.51 4.01 3.98 1c3vA1 GLY 733 HA3 0.02 0.10 0.77 -0.51 4.01 4.39 1c3vA1 LEU 734 H -0.00 0.09 0.20 -0.55 8.37 8.10 1c3vA1 LEU 734 HA -0.01 0.45 0.91 -0.75 4.35 4.95 1c3vA1 LEU 734 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 1c3vA1 LEU 734 HB3 -0.05 0.02 0.03 -0.04 1.64 1.59 1c3vA1 LEU 734 HG -0.15 -0.05 -0.11 -0.04 1.64 1.29 1c3vA1 LEU 734 HD13 0.02 0.04 -0.03 -0.04 0.93 0.91 1c3vA1 LEU 734 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.65 1c3vA1 THR 735 H -0.07 -0.09 0.29 -0.55 8.28 7.85 1c3vA1 THR 735 HA -0.08 0.28 1.06 -0.75 4.39 4.91 1c3vA1 THR 735 HB -0.06 -0.20 0.12 -0.04 4.32 4.14 1c3vA1 THR 735 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 1c3vA1 VAL 736 H -0.13 -0.22 0.27 -0.55 8.24 7.61 1c3vA1 VAL 736 HA -0.19 0.13 0.60 -0.75 4.13 3.91 1c3vA1 VAL 736 HB -0.23 0.32 0.46 -0.04 2.12 2.62 1c3vA1 VAL 736 HG13 -0.24 -0.04 -0.06 -0.04 0.97 0.58 1c3vA1 VAL 736 HG23 -0.61 -0.04 -0.22 -0.04 0.95 0.04 1c3vA1 GLY 737 H -0.18 0.57 0.55 -0.55 8.43 8.83 1c3vA1 GLY 737 HA2 -0.21 -0.14 0.47 -0.51 4.01 3.62 1c3vA1 GLY 737 HA3 -0.13 0.10 0.49 -0.51 4.01 3.95 1c3vA1 LEU 738 H -0.16 0.11 0.08 -0.55 8.37 7.87 1c3vA1 LEU 738 HA -0.06 0.32 0.85 -0.75 4.35 4.71 1c3vA1 LEU 738 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 1c3vA1 LEU 738 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.49 1c3vA1 LEU 738 HG -0.06 -0.01 -0.15 -0.04 1.64 1.38 1c3vA1 LEU 738 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1c3vA1 LEU 738 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1c3vA1 GLU 739 H -0.09 0.15 -0.29 -0.55 8.60 7.83 1c3vA1 GLU 739 HA -0.10 0.03 0.33 -0.75 4.29 3.80 1c3vA1 GLU 739 HB2 -0.06 0.14 0.03 -0.04 2.09 2.16 1c3vA1 GLU 739 HB3 -0.08 0.04 -0.02 -0.04 1.99 1.89 1c3vA1 GLU 739 HG2 -0.05 0.08 -0.01 -0.04 2.34 2.32 1c3vA1 GLU 739 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.16 1c3vA1 PRO 740 HA -0.04 0.06 0.42 -0.51 4.44 4.37 1c3vA1 PRO 740 HB2 -0.04 0.07 -0.11 -0.04 2.28 2.15 1c3vA1 PRO 740 HB3 -0.03 0.07 0.02 -0.04 2.02 2.04 1c3vA1 PRO 740 HG2 -0.05 0.18 -0.01 -0.04 2.03 2.10 1c3vA1 PRO 740 HG3 -0.05 0.02 0.00 -0.04 2.03 1.96 1c3vA1 PRO 740 HD2 -0.06 0.15 -0.17 -0.04 3.68 3.56 1c3vA1 PRO 740 HD3 -0.07 -0.01 -0.02 -0.04 3.65 3.52 1c3vA1 LEU 741 H -0.05 0.16 -0.55 -0.55 8.37 7.39 1c3vA1 LEU 741 HA -0.04 0.15 0.45 -0.75 4.35 4.16 1c3vA1 LEU 741 HB2 -0.04 0.06 0.02 -0.04 1.64 1.64 1c3vA1 LEU 741 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.47 1c3vA1 LEU 741 HG -0.03 0.07 -0.05 -0.04 1.64 1.60 1c3vA1 LEU 741 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1c3vA1 LEU 741 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 1c3vA1 LEU 742 H -0.06 0.26 -0.46 -0.55 8.37 7.57 1c3vA1 LEU 742 HA -0.03 0.10 0.58 -0.75 4.35 4.25 1c3vA1 LEU 742 HB2 -0.06 -0.08 0.11 -0.04 1.64 1.58 1c3vA1 LEU 742 HB3 -0.28 0.13 -0.07 -0.04 1.64 1.38 1c3vA1 LEU 742 HG -0.09 0.14 -0.21 -0.04 1.64 1.44 1c3vA1 LEU 742 HD13 -0.09 0.02 -0.17 -0.04 0.93 0.64 1c3vA1 LEU 742 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1c3vA1 ASP 743 H -0.04 0.30 0.08 -0.55 8.40 8.20 1c3vA1 ASP 743 HA -0.09 0.03 0.35 -0.75 4.63 4.17 1c3vA1 ASP 743 HB2 -0.04 0.06 0.14 -0.04 2.71 2.84 1c3vA1 ASP 743 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1c3vA1 LEU 744 H 0.03 -0.06 -0.72 -0.55 8.37 7.08 1c3vA1 LEU 744 HA 0.02 0.20 0.76 -0.75 4.35 4.57 1c3vA1 LEU 744 HB2 0.02 0.02 0.02 -0.04 1.64 1.67 1c3vA1 LEU 744 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 1c3vA1 LEU 744 HG 0.05 -0.12 -0.13 -0.04 1.64 1.40 1c3vA1 LEU 744 HD13 0.07 0.02 -0.21 -0.04 0.93 0.77 1c3vA1 LEU 744 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1c3vA1 HIS 745 H 0.14 0.15 -0.28 -0.55 8.41 7.88 1c3vA1 HIS 745 HA -0.00 0.10 0.21 -0.75 4.63 4.18 1c3vA1 HIS 745 HB2 -0.01 -0.01 0.21 -0.04 3.26 3.41 1c3vA1 HIS 745 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 1c3vA1 HIS 745 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.90 1c3vA1 HIS 745 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68