============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 3 0.840 29.713 19.896 -14.276 -99.200 -91.000 TYR 18 0.840 42.160 0.244 27.745 -99.200 -91.000 HIS 34 0.900 22.380 22.570 10.665 -99.200 -91.000 TYR 42 0.840 18.364 15.970 1.417 -99.200 -91.000 PHE 46 1.000 33.039 7.524 3.193 -99.200 -91.000 TRP 50 1.040 45.940 6.927 10.735 -99.200 -91.000 TRP6 50 1.020 47.061 8.921 10.101 -99.200 -91.000 HIS 58 0.900 38.653 0.034 13.317 -99.200 -91.000 PHE 71 1.000 27.480 7.529 10.174 -99.200 -91.000 PHE 75 1.000 33.829 1.581 13.396 -99.200 -91.000 PHE 76 1.000 39.194 -4.192 21.106 -99.200 -91.000 TYR 77 0.840 41.561 1.895 16.442 -99.200 -91.000 HIS 81 0.900 44.279 3.659 30.492 -99.200 -91.000 TRP 94 1.040 36.317 11.414 4.144 -99.200 -91.000 TRP6 94 1.020 37.658 12.604 2.612 -99.200 -91.000 TYR 96 0.840 29.971 6.136 -2.754 -99.200 -91.000 TYR 104 0.840 37.671 17.189 5.153 -99.200 -91.000 HIS 121 0.900 35.350 12.311 23.876 -99.200 -91.000 TRP 122 1.040 43.635 10.545 23.736 -99.200 -91.000 TRP6 122 1.020 42.646 9.048 22.224 -99.200 -91.000 TYR 123 0.840 44.849 15.422 28.296 -99.200 -91.000 TRP 136 1.040 26.335 15.881 21.013 -99.200 -91.000 TRP6 136 1.020 25.583 15.290 18.853 -99.200 -91.000 HIS 137 0.900 34.597 16.108 20.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cm5A1 ALA 525 HA -0.16 -0.00 0.18 -0.75 4.34 3.60 2cm5A1 ALA 525 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 2cm5A1 LEU 526 H -0.14 0.18 0.07 -0.55 8.37 7.94 2cm5A1 LEU 526 HA -0.45 0.24 0.84 -0.75 4.35 4.23 2cm5A1 LEU 526 HB2 -0.05 -0.01 0.11 -0.04 1.64 1.65 2cm5A1 LEU 526 HB3 -0.02 0.03 0.19 -0.04 1.64 1.79 2cm5A1 LEU 526 HG -0.10 -0.04 -0.37 -0.04 1.64 1.09 2cm5A1 LEU 526 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2cm5A1 LEU 526 HD23 -0.07 0.03 0.02 -0.04 0.89 0.83 2cm5A1 TYR 527 H -0.34 0.16 -0.14 -0.55 8.29 7.43 2cm5A1 TYR 527 HA 0.01 0.01 0.20 -0.75 4.56 4.03 2cm5A1 TYR 527 HB2 0.01 0.18 -0.08 -0.04 3.06 3.13 2cm5A1 TYR 527 HB3 0.01 0.00 0.10 -0.04 2.98 3.05 2cm5A1 TYR 527 HD2 0.01 0.03 -0.12 -0.04 7.15 7.02 2cm5A1 TYR 527 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2cm5A1 GLU 528 H 0.00 0.01 -0.21 -0.55 8.60 7.85 2cm5A1 GLU 528 HA 0.05 0.16 0.32 -0.75 4.29 4.08 2cm5A1 GLU 528 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 2cm5A1 GLU 528 HB3 0.03 0.01 0.00 -0.04 1.99 1.99 2cm5A1 GLU 528 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2cm5A1 GLU 528 HG3 0.02 0.10 -0.05 -0.04 2.34 2.38 2cm5A1 GLU 529 H 0.05 0.01 -0.30 -0.55 8.60 7.81 2cm5A1 GLU 529 HA 0.05 0.18 0.89 -0.75 4.29 4.67 2cm5A1 GLU 529 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.03 2cm5A1 GLU 529 HB3 0.03 0.06 0.14 -0.04 1.99 2.18 2cm5A1 GLU 529 HG2 0.03 0.09 -0.07 -0.04 2.34 2.36 2cm5A1 GLU 529 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.21 2cm5A1 GLU 530 H 0.08 0.50 -0.42 -0.55 8.60 8.21 2cm5A1 GLU 530 HA 0.06 0.28 0.78 -0.75 4.29 4.65 2cm5A1 GLU 530 HB2 0.08 0.09 0.09 -0.04 2.09 2.31 2cm5A1 GLU 530 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 2cm5A1 GLU 530 HG2 0.08 0.06 -0.16 -0.04 2.34 2.28 2cm5A1 GLU 530 HG3 0.17 -0.16 -0.10 -0.04 2.34 2.20 2cm5A1 ILE 538 HA -0.02 -0.13 0.22 -0.75 4.18 3.50 2cm5A1 GLU 539 H -0.01 0.03 0.10 -0.55 8.60 8.18 2cm5A1 GLU 539 HA -0.01 0.08 0.09 -0.75 4.29 3.69 2cm5A1 GLU 539 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.16 2cm5A1 GLU 539 HB3 -0.00 -0.07 0.15 -0.04 1.99 2.03 2cm5A1 GLU 539 HG2 0.00 0.02 -0.25 -0.04 2.34 2.07 2cm5A1 GLU 539 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 2cm5A1 GLU 540 H -0.00 0.00 -0.03 -0.55 8.60 8.03 2cm5A1 GLU 540 HA 0.01 0.02 0.65 -0.75 4.29 4.21 2cm5A1 GLU 540 HB2 0.03 -0.06 0.11 -0.04 2.09 2.13 2cm5A1 GLU 540 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 2cm5A1 GLU 540 HG2 0.16 -0.02 -0.01 -0.04 2.34 2.43 2cm5A1 GLU 540 HG3 0.10 0.16 -0.16 -0.04 2.34 2.40 2cm5A1 ARG 541 H -0.00 0.15 0.29 -0.55 8.46 8.35 2cm5A1 ARG 541 HA -0.05 0.19 0.76 -0.75 4.34 4.49 2cm5A1 ARG 541 HB2 -0.05 0.02 -0.06 -0.04 1.90 1.77 2cm5A1 ARG 541 HB3 -0.12 0.05 -0.03 -0.04 1.80 1.66 2cm5A1 ARG 541 HG2 -0.03 0.07 0.04 -0.04 1.67 1.70 2cm5A1 ARG 541 HG3 -0.08 -0.09 -0.18 -0.04 1.67 1.27 2cm5A1 ARG 541 HD2 -0.05 -0.04 -0.50 -0.04 3.22 2.60 2cm5A1 ARG 541 HD3 -0.03 0.09 -0.06 -0.04 3.22 3.18 2cm5A1 GLY 542 H 0.03 -0.06 0.05 -0.55 8.43 7.90 2cm5A1 GLY 542 HA2 0.09 0.19 0.23 -0.51 4.01 4.01 2cm5A1 GLY 542 HA3 0.05 0.14 0.69 -0.51 4.01 4.38 2cm5A1 LYS 543 H 0.15 0.56 0.30 -0.55 8.42 8.88 2cm5A1 LYS 543 HA 0.18 0.25 1.00 -0.75 4.32 5.00 2cm5A1 LYS 543 HB2 0.13 -0.03 0.08 -0.04 1.87 2.01 2cm5A1 LYS 543 HB3 0.37 -0.02 -0.00 -0.04 1.79 2.10 2cm5A1 LYS 543 HG2 0.07 0.07 -0.23 -0.04 1.46 1.34 2cm5A1 LYS 543 HG3 -0.01 0.00 -0.13 -0.04 1.46 1.28 2cm5A1 LYS 543 HD2 -0.07 -0.01 -0.10 -0.04 1.69 1.47 2cm5A1 LYS 543 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.43 2cm5A1 LYS 543 HE2 0.17 -0.02 -0.58 -0.04 2.99 2.53 2cm5A1 LYS 543 HE3 0.08 -0.01 -0.20 -0.04 2.99 2.82 2cm5A1 ILE 544 H 0.30 0.59 0.35 -0.55 8.25 8.95 2cm5A1 ILE 544 HA 0.21 0.24 1.07 -0.75 4.18 4.94 2cm5A1 ILE 544 HB 0.13 0.02 -0.18 -0.04 1.89 1.82 2cm5A1 ILE 544 HG12 0.07 -0.01 -0.28 -0.04 1.49 1.23 2cm5A1 ILE 544 HG13 0.12 0.09 -0.03 -0.04 1.21 1.34 2cm5A1 ILE 544 HG23 0.15 0.01 -0.11 -0.04 0.93 0.94 2cm5A1 ILE 544 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 2cm5A1 LEU 545 H -0.19 0.69 0.35 -0.55 8.37 8.67 2cm5A1 LEU 545 HA -0.73 0.23 0.91 -0.75 4.35 4.01 2cm5A1 LEU 545 HB2 -2.53 0.01 -0.03 -0.04 1.64 -0.95 2cm5A1 LEU 545 HB3 -0.59 -0.14 0.22 -0.04 1.64 1.09 2cm5A1 LEU 545 HG -0.42 -0.03 -0.28 -0.04 1.64 0.87 2cm5A1 LEU 545 HD13 -1.11 0.04 -0.25 -0.04 0.93 -0.43 2cm5A1 LEU 545 HD23 -0.35 -0.00 -0.11 -0.04 0.89 0.39 2cm5A1 VAL 546 H -0.11 0.66 0.34 -0.55 8.24 8.58 2cm5A1 VAL 546 HA 0.03 0.28 1.06 -0.75 4.13 4.74 2cm5A1 VAL 546 HB 0.29 -0.01 0.08 -0.04 2.12 2.44 2cm5A1 VAL 546 HG13 0.11 0.02 -0.13 -0.04 0.97 0.93 2cm5A1 VAL 546 HG23 0.12 -0.01 -0.24 -0.04 0.95 0.77 2cm5A1 SER 547 H 0.06 0.54 0.37 -0.55 8.46 8.87 2cm5A1 SER 547 HA 0.14 0.34 1.07 -0.75 4.49 5.29 2cm5A1 SER 547 HB2 0.05 0.03 -0.06 -0.04 3.95 3.93 2cm5A1 SER 547 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 2cm5A1 LEU 548 H 0.17 0.70 0.25 -0.55 8.37 8.95 2cm5A1 LEU 548 HA 0.05 0.32 0.83 -0.75 4.35 4.80 2cm5A1 LEU 548 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 2cm5A1 LEU 548 HB3 -0.08 0.03 0.09 -0.04 1.64 1.63 2cm5A1 LEU 548 HG -0.19 -0.04 -0.34 -0.04 1.64 1.03 2cm5A1 LEU 548 HD13 -0.25 0.00 -0.14 -0.04 0.93 0.50 2cm5A1 LEU 548 HD23 0.09 0.03 -0.03 -0.04 0.89 0.94 2cm5A1 TYR 550 HA 0.02 -0.03 0.29 -0.75 4.56 4.08 2cm5A1 TYR 550 HB2 0.02 0.06 -0.02 -0.04 3.06 3.08 2cm5A1 TYR 550 HB3 0.07 -0.04 0.10 -0.04 2.98 3.07 2cm5A1 TYR 550 HD2 -0.00 -0.06 -0.27 -0.04 7.15 6.78 2cm5A1 TYR 550 HE2 0.02 0.06 -0.24 -0.04 6.85 6.66 2cm5A1 SER 551 H -0.43 0.63 0.29 -0.55 8.46 8.41 2cm5A1 SER 551 HA -0.05 0.14 0.94 -0.75 4.49 4.76 2cm5A1 SER 551 HB2 -0.04 0.10 0.07 -0.04 3.95 4.05 2cm5A1 SER 551 HB3 -0.06 0.09 0.20 -0.04 3.93 4.12 2cm5A1 THR 552 H 0.02 0.26 0.22 -0.55 8.28 8.23 2cm5A1 THR 552 HA 0.13 0.11 0.55 -0.75 4.39 4.43 2cm5A1 THR 552 HB 0.06 0.03 0.08 -0.04 4.32 4.46 2cm5A1 THR 552 HG23 0.11 0.02 0.03 -0.04 1.22 1.35 2cm5A1 GLN 553 H -0.01 0.04 -0.09 -0.55 8.47 7.86 2cm5A1 GLN 553 HA 0.00 0.15 0.53 -0.75 4.36 4.30 2cm5A1 GLN 554 H -0.03 -0.04 -0.20 -0.55 8.47 7.65 2cm5A1 GLN 554 HA -0.04 0.15 0.51 -0.75 4.36 4.23 2cm5A1 GLN 554 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.08 2cm5A1 GLN 554 HB3 -0.20 0.04 -0.05 -0.04 2.02 1.77 2cm5A1 GLN 554 HG2 -0.08 -0.10 -0.08 -0.04 2.40 2.10 2cm5A1 GLN 554 HG3 -0.16 0.01 -0.06 -0.04 2.39 2.15 2cm5A1 GLN 554 HE21 -0.12 0.01 -0.06 -0.04 6.97 6.76 2cm5A1 GLN 554 HE22 -0.11 -0.02 -0.07 -0.04 7.69 7.45 2cm5A1 GLY 555 H -0.01 0.21 -0.23 -0.55 8.43 7.85 2cm5A1 GLY 555 HA2 0.11 -0.04 0.35 -0.51 4.01 3.91 2cm5A1 GLY 555 HA3 0.12 0.05 0.49 -0.51 4.01 4.16 2cm5A1 GLY 556 H -0.25 0.24 0.06 -0.55 8.43 7.94 2cm5A1 GLY 556 HA2 -0.08 0.16 0.26 -0.51 4.01 3.84 2cm5A1 GLY 556 HA3 -0.43 0.20 0.65 -0.51 4.01 3.92 2cm5A1 LEU 557 H -0.24 0.51 0.27 -0.55 8.37 8.37 2cm5A1 LEU 557 HA -0.04 0.08 0.72 -0.75 4.35 4.36 2cm5A1 LEU 557 HB2 0.08 0.01 0.04 -0.04 1.64 1.73 2cm5A1 LEU 557 HB3 0.11 -0.02 0.14 -0.04 1.64 1.82 2cm5A1 LEU 557 HG 0.11 0.01 -0.41 -0.04 1.64 1.31 2cm5A1 LEU 557 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 2cm5A1 LEU 557 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.90 2cm5A1 ILE 558 H 0.03 0.19 0.23 -0.55 8.25 8.15 2cm5A1 ILE 558 HA 0.11 0.37 1.00 -0.75 4.18 4.91 2cm5A1 ILE 558 HB 0.05 -0.03 0.09 -0.04 1.89 1.96 2cm5A1 ILE 558 HG12 0.18 0.04 -0.12 -0.04 1.49 1.55 2cm5A1 ILE 558 HG13 0.23 -0.06 -0.26 -0.04 1.21 1.07 2cm5A1 ILE 558 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.69 2cm5A1 ILE 558 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 2cm5A1 VAL 559 H 0.10 0.69 0.24 -0.55 8.24 8.72 2cm5A1 VAL 559 HA 0.11 0.34 1.01 -0.75 4.13 4.84 2cm5A1 VAL 559 HB 0.23 -0.06 0.04 -0.04 2.12 2.30 2cm5A1 VAL 559 HG13 0.17 0.00 -0.21 -0.04 0.97 0.90 2cm5A1 VAL 559 HG23 0.28 0.00 -0.17 -0.04 0.95 1.02 2cm5A1 GLY 560 H 0.08 0.64 0.27 -0.55 8.43 8.86 2cm5A1 GLY 560 HA2 0.02 0.29 0.94 -0.51 4.01 4.75 2cm5A1 GLY 560 HA3 0.03 -0.06 0.30 -0.51 4.01 3.77 2cm5A1 ILE 561 H 0.10 0.68 0.23 -0.55 8.25 8.71 2cm5A1 ILE 561 HA 0.07 0.18 0.91 -0.75 4.18 4.58 2cm5A1 ILE 561 HB 0.13 -0.01 0.14 -0.04 1.89 2.11 2cm5A1 ILE 561 HG12 0.26 0.02 -0.23 -0.04 1.49 1.50 2cm5A1 ILE 561 HG13 0.06 -0.01 -0.13 -0.04 1.21 1.09 2cm5A1 ILE 561 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.66 2cm5A1 ILE 561 HD13 0.08 0.03 -0.15 -0.04 0.88 0.80 2cm5A1 ILE 562 H 0.01 0.67 0.21 -0.55 8.25 8.59 2cm5A1 ILE 562 HA 0.06 -0.01 0.56 -0.75 4.18 4.04 2cm5A1 ILE 562 HB -0.13 0.06 0.12 -0.04 1.89 1.90 2cm5A1 ILE 562 HG12 -0.07 0.01 -0.14 -0.04 1.49 1.25 2cm5A1 ILE 562 HG13 -0.01 -0.01 -0.17 -0.04 1.21 0.98 2cm5A1 ILE 562 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 2cm5A1 ILE 562 HD13 -0.03 -0.03 -0.35 -0.04 0.88 0.43 2cm5A1 ARG 563 H 0.01 0.32 0.31 -0.55 8.46 8.55 2cm5A1 ARG 563 HA 0.20 0.12 0.70 -0.75 4.34 4.61 2cm5A1 ARG 563 HB2 0.11 0.28 0.10 -0.04 1.90 2.34 2cm5A1 ARG 563 HB3 0.08 0.00 -0.15 -0.04 1.80 1.69 2cm5A1 ARG 563 HG2 -0.02 -0.13 -0.13 -0.04 1.67 1.35 2cm5A1 ARG 563 HG3 0.24 -0.03 -0.38 -0.04 1.67 1.46 2cm5A1 ARG 563 HD2 0.45 -0.05 -0.15 -0.04 3.22 3.43 2cm5A1 ARG 563 HD3 0.24 0.10 -0.16 -0.04 3.22 3.36 2cm5A1 CYS 564 H 0.15 0.55 0.22 -0.55 8.50 8.88 2cm5A1 CYS 564 HA 0.29 0.20 0.99 -0.75 4.58 5.31 2cm5A1 CYS 564 HB2 0.19 -0.02 0.01 -0.04 2.97 3.11 2cm5A1 CYS 564 HB3 0.18 0.08 0.06 -0.04 2.97 3.26 2cm5A1 VAL 565 H 0.28 0.58 0.30 -0.55 8.24 8.84 2cm5A1 VAL 565 HA 0.14 0.15 0.96 -0.75 4.13 4.63 2cm5A1 VAL 565 HB 0.04 -0.05 0.04 -0.04 2.12 2.11 2cm5A1 VAL 565 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 2cm5A1 VAL 565 HG23 0.24 -0.00 -0.27 -0.04 0.95 0.89 2cm5A1 HIS 566 H 0.14 0.20 0.13 -0.55 8.41 8.33 2cm5A1 HIS 566 HA 0.00 0.04 0.27 -0.75 4.63 4.19 2cm5A1 HIS 566 HB2 -0.02 -0.11 -0.39 -0.04 3.26 2.70 2cm5A1 HIS 566 HB3 -0.01 -0.00 0.10 -0.04 3.20 3.24 2cm5A1 HIS 566 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2cm5A1 HIS 566 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 2cm5A1 LEU 567 H 0.05 0.42 -0.01 -0.55 8.37 8.28 2cm5A1 LEU 567 HA 0.01 0.22 0.42 -0.75 4.35 4.24 2cm5A1 LEU 567 HB2 0.03 -0.09 0.04 -0.04 1.64 1.58 2cm5A1 LEU 567 HB3 0.00 0.11 -0.01 -0.04 1.64 1.70 2cm5A1 LEU 567 HG 0.09 -0.02 -0.13 -0.04 1.64 1.54 2cm5A1 LEU 567 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.87 2cm5A1 LEU 567 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 2cm5A1 ALA 568 H -0.05 0.36 0.13 -0.55 8.40 8.29 2cm5A1 ALA 568 HA -0.09 0.03 0.51 -0.75 4.34 4.03 2cm5A1 ALA 568 HB3 -0.07 0.03 0.09 -0.04 1.41 1.43 2cm5A1 ALA 569 H -0.08 0.11 -0.00 -0.55 8.40 7.88 2cm5A1 ALA 569 HA -0.02 0.09 0.17 -0.75 4.34 3.83 2cm5A1 ALA 569 HB3 -0.09 0.01 -0.23 -0.04 1.41 1.06 2cm5A1 ASP 571 HA 0.06 -0.07 0.05 -0.75 4.63 3.92 2cm5A1 ASP 571 HB2 0.11 -0.08 -0.04 -0.04 2.71 2.66 2cm5A1 ASP 571 HB3 0.08 -0.02 0.14 -0.04 2.70 2.86 2cm5A1 ALA 572 H 0.06 0.59 0.24 -0.55 8.40 8.73 2cm5A1 ALA 572 HA 0.03 0.15 0.36 -0.75 4.34 4.13 2cm5A1 ALA 572 HB3 0.05 -0.00 0.15 -0.04 1.41 1.56 2cm5A1 ASN 573 H 0.09 0.07 -0.35 -0.55 8.53 7.80 2cm5A1 ASN 573 HA 0.08 0.12 0.49 -0.75 4.76 4.70 2cm5A1 ASN 573 HB2 0.21 0.01 0.09 -0.04 2.88 3.16 2cm5A1 ASN 573 HB3 0.10 -0.02 0.04 -0.04 2.79 2.87 2cm5A1 ASN 573 HD21 0.10 -0.02 -0.09 -0.04 7.03 6.98 2cm5A1 ASN 573 HD22 0.07 -0.00 -0.04 -0.04 7.74 7.73 2cm5A1 GLY 574 H 0.02 0.47 -0.61 -0.55 8.43 7.77 2cm5A1 GLY 574 HA2 -0.11 0.07 0.20 -0.51 4.01 3.66 2cm5A1 GLY 574 HA3 -0.21 0.05 0.59 -0.51 4.01 3.93 2cm5A1 TYR 575 H 0.13 0.04 -0.27 -0.55 8.29 7.64 2cm5A1 TYR 575 HA 0.01 0.17 0.66 -0.75 4.56 4.64 2cm5A1 TYR 575 HB2 0.03 -0.05 -0.16 -0.04 3.06 2.83 2cm5A1 TYR 575 HB3 0.03 -0.08 -0.02 -0.04 2.98 2.86 2cm5A1 TYR 575 HD2 0.01 -0.10 -0.31 -0.04 7.15 6.71 2cm5A1 TYR 575 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 2cm5A1 SER 576 H 0.21 0.20 0.07 -0.55 8.46 8.40 2cm5A1 SER 576 HA 0.12 0.18 0.62 -0.75 4.49 4.66 2cm5A1 SER 576 HB2 0.09 0.07 -0.02 -0.04 3.95 4.04 2cm5A1 SER 576 HB3 0.10 -0.12 0.07 -0.04 3.93 3.94 2cm5A1 ASP 577 H 0.17 0.16 0.09 -0.55 8.40 8.27 2cm5A1 ASP 577 HA 0.15 0.23 1.02 -0.75 4.63 5.28 2cm5A1 ASP 577 HB2 0.29 0.11 0.32 -0.04 2.71 3.39 2cm5A1 ASP 577 HB3 0.24 0.02 0.15 -0.04 2.70 3.07 2cm5A1 PRO 578 HA 0.24 0.39 0.56 -0.51 4.44 5.11 2cm5A1 PRO 578 HB2 0.39 -0.04 -0.07 -0.04 2.28 2.52 2cm5A1 PRO 578 HB3 0.17 0.04 0.03 -0.04 2.02 2.22 2cm5A1 PRO 578 HG2 0.08 -0.09 -0.01 -0.04 2.03 1.97 2cm5A1 PRO 578 HG3 0.11 0.14 -0.01 -0.04 2.03 2.23 2cm5A1 PRO 578 HD2 0.12 0.18 0.11 -0.04 3.68 4.04 2cm5A1 PRO 578 HD3 0.13 0.19 -0.32 -0.04 3.65 3.61 2cm5A1 PHE 579 H 0.12 0.57 0.47 -0.55 8.34 8.95 2cm5A1 PHE 579 HA 0.24 0.17 0.44 -0.75 4.62 4.71 2cm5A1 PHE 579 HB2 0.09 0.11 -0.03 -0.04 3.15 3.28 2cm5A1 PHE 579 HB3 0.17 0.01 -0.06 -0.04 3.06 3.14 2cm5A1 PHE 579 HD2 0.15 0.06 -0.19 -0.04 7.28 7.26 2cm5A1 PHE 579 HE2 0.07 -0.03 -0.18 -0.04 7.38 7.19 2cm5A1 PHE 579 HZ -0.13 -0.02 -0.11 -0.04 7.32 7.01 2cm5A1 VAL 580 H 0.04 0.19 0.19 -0.55 8.24 8.11 2cm5A1 VAL 580 HA 0.03 0.33 1.15 -0.75 4.13 4.88 2cm5A1 VAL 580 HB -0.22 -0.08 0.07 -0.04 2.12 1.84 2cm5A1 VAL 580 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.76 2cm5A1 VAL 580 HG23 -0.21 -0.01 -0.21 -0.04 0.95 0.48 2cm5A1 LYS 581 H 0.19 0.72 0.42 -0.55 8.42 9.19 2cm5A1 LYS 581 HA 0.08 0.23 1.12 -0.75 4.32 5.00 2cm5A1 LYS 581 HB2 0.30 -0.05 0.12 -0.04 1.87 2.20 2cm5A1 LYS 581 HB3 0.13 0.06 0.03 -0.04 1.79 1.97 2cm5A1 LEU 582 H 0.03 0.77 0.40 -0.55 8.37 9.03 2cm5A1 LEU 582 HA 0.13 0.30 1.05 -0.75 4.35 5.08 2cm5A1 LEU 582 HB2 0.04 -0.08 0.09 -0.04 1.64 1.66 2cm5A1 LEU 582 HB3 0.21 0.02 -0.08 -0.04 1.64 1.75 2cm5A1 LEU 582 HG -0.15 -0.03 -0.29 -0.04 1.64 1.12 2cm5A1 LEU 582 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2cm5A1 LEU 582 HD23 0.06 0.03 -0.16 -0.04 0.89 0.78 2cm5A1 TRP 583 H 0.21 0.52 0.29 -0.55 7.97 8.44 2cm5A1 TRP 583 HA 0.04 0.30 0.82 -0.75 4.62 5.02 2cm5A1 TRP 583 HB2 0.02 0.03 -0.10 -0.04 3.23 3.14 2cm5A1 TRP 583 HB3 0.01 -0.04 0.10 -0.04 3.23 3.25 2cm5A1 TRP 583 HD1 -0.02 0.06 -0.12 -0.04 7.22 7.10 2cm5A1 TRP 583 HE1 -0.03 0.61 -0.18 -0.04 10.20 10.55 2cm5A1 TRP 583 HE3 -0.00 -0.02 -0.05 -0.04 7.59 7.48 2cm5A1 TRP 583 HZ2 -0.03 0.06 -0.12 -0.04 7.44 7.31 2cm5A1 TRP 583 HZ3 -0.02 -0.02 -0.06 -0.04 7.13 7.00 2cm5A1 TRP 583 HH2 -0.03 -0.01 -0.05 -0.04 7.19 7.07 2cm5A1 LEU 584 H 0.09 0.69 0.24 -0.55 8.37 8.85 2cm5A1 LEU 584 HA -0.38 0.12 0.91 -0.75 4.35 4.24 2cm5A1 LEU 584 HB2 -0.90 -0.01 0.07 -0.04 1.64 0.75 2cm5A1 LEU 584 HB3 -0.44 0.00 0.24 -0.04 1.64 1.39 2cm5A1 LEU 584 HG -0.28 0.06 -0.16 -0.04 1.64 1.21 2cm5A1 LEU 584 HD13 -0.16 0.00 -0.14 -0.04 0.93 0.60 2cm5A1 LEU 584 HD23 -0.47 -0.01 -0.08 -0.04 0.89 0.29 2cm5A1 LYS 585 H -0.72 0.69 0.45 -0.55 8.42 8.29 2cm5A1 LYS 585 HA -0.80 0.04 0.56 -0.75 4.32 3.36 2cm5A1 LYS 585 HB2 -0.64 -0.03 0.14 -0.04 1.87 1.30 2cm5A1 LYS 585 HB3 -0.67 0.01 0.03 -0.04 1.79 1.11 2cm5A1 LYS 585 HG2 -3.64 0.01 -0.05 -0.04 1.46 -2.26 2cm5A1 LYS 585 HG3 -1.24 0.10 0.09 -0.04 1.46 0.36 2cm5A1 LYS 585 HD2 -0.69 0.01 -0.04 -0.04 1.69 0.93 2cm5A1 LYS 585 HD3 -0.78 -0.01 -0.05 -0.04 1.68 0.80 2cm5A1 LYS 585 HE2 -0.42 -0.03 -0.17 -0.04 2.99 2.33 2cm5A1 LYS 585 HE3 -0.44 -0.03 -0.10 -0.04 2.99 2.38 2cm5A1 PRO 586 HA -0.23 0.04 0.35 -0.51 4.44 4.09 2cm5A1 PRO 586 HB2 0.01 0.01 0.20 -0.04 2.28 2.46 2cm5A1 PRO 586 HB3 -0.07 0.01 0.12 -0.04 2.02 2.04 2cm5A1 PRO 586 HG2 -0.03 -0.00 -0.00 -0.04 2.03 1.96 2cm5A1 PRO 586 HG3 -0.05 0.04 0.10 -0.04 2.03 2.07 2cm5A1 PRO 586 HD2 -0.10 0.09 0.19 -0.04 3.68 3.82 2cm5A1 PRO 586 HD3 -0.14 0.22 0.35 -0.04 3.65 4.04 2cm5A1 ASP 587 H -0.03 0.45 0.23 -0.55 8.40 8.51 2cm5A1 ALA 592 H 0.09 0.15 -0.95 -0.55 8.40 7.15 2cm5A1 ALA 592 HA 0.24 0.09 0.51 -0.75 4.34 4.43 2cm5A1 ALA 592 HB3 0.26 -0.03 0.30 -0.04 1.41 1.91 2cm5A1 LYS 593 H -0.01 0.18 -0.12 -0.55 8.42 7.91 2cm5A1 LYS 593 HA 0.15 0.36 1.07 -0.75 4.32 5.14 2cm5A1 LYS 593 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.86 2cm5A1 LYS 593 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 2cm5A1 LYS 593 HG2 0.13 0.08 -0.04 -0.04 1.46 1.59 2cm5A1 LYS 593 HG3 0.06 -0.13 -0.12 -0.04 1.46 1.23 2cm5A1 LYS 593 HD2 -0.15 -0.02 -0.03 -0.04 1.69 1.44 2cm5A1 LYS 593 HD3 -0.17 0.01 -0.04 -0.04 1.68 1.45 2cm5A1 LYS 593 HE2 -0.86 0.03 -0.06 -0.04 2.99 2.06 2cm5A1 LYS 593 HE3 -0.49 -0.02 -0.05 -0.04 2.99 2.39 2cm5A1 HIS 594 H 0.04 0.54 0.39 -0.55 8.41 8.84 2cm5A1 HIS 594 HA -0.09 0.17 0.71 -0.75 4.63 4.66 2cm5A1 HIS 594 HB2 -0.56 -0.07 -0.06 -0.04 3.26 2.53 2cm5A1 HIS 594 HB3 -0.79 -0.00 0.04 -0.04 3.20 2.41 2cm5A1 HIS 594 HD2 0.07 -0.02 0.11 -0.04 6.97 7.08 2cm5A1 HIS 594 HE1 -0.82 0.21 -0.12 -0.04 7.75 6.97 2cm5A1 LYS 595 H -0.04 0.28 0.21 -0.55 8.42 8.32 2cm5A1 LYS 595 HA -0.07 0.24 0.94 -0.75 4.32 4.68 2cm5A1 LYS 595 HB2 0.10 0.09 0.06 -0.04 1.87 2.09 2cm5A1 LYS 595 HB3 0.03 -0.02 -0.11 -0.04 1.79 1.65 2cm5A1 THR 596 H 0.02 0.52 0.32 -0.55 8.28 8.59 2cm5A1 THR 596 HA 0.32 0.10 0.76 -0.75 4.39 4.81 2cm5A1 THR 596 HB 0.05 -0.01 0.19 -0.04 4.32 4.50 2cm5A1 THR 596 HG23 -0.14 0.01 0.03 -0.04 1.22 1.08 2cm5A1 GLN 597 H 0.18 0.08 0.15 -0.55 8.47 8.34 2cm5A1 GLN 597 HA 0.05 0.08 0.64 -0.75 4.36 4.37 2cm5A1 GLN 597 HB2 0.07 0.01 0.12 -0.04 2.15 2.32 2cm5A1 GLN 597 HB3 0.11 -0.01 0.15 -0.04 2.02 2.23 2cm5A1 GLN 597 HG2 0.36 -0.10 -0.06 -0.04 2.40 2.56 2cm5A1 GLN 597 HG3 0.20 0.08 -0.57 -0.04 2.39 2.06 2cm5A1 GLN 597 HE21 0.10 0.05 0.05 -0.04 6.97 7.13 2cm5A1 GLN 597 HE22 0.21 -0.06 0.05 -0.04 7.69 7.85 2cm5A1 ILE 598 H 0.01 0.10 0.13 -0.55 8.25 7.94 2cm5A1 ILE 598 HA 0.29 0.32 0.80 -0.75 4.18 4.84 2cm5A1 ILE 598 HB -0.11 -0.07 0.09 -0.04 1.89 1.76 2cm5A1 ILE 598 HG12 -0.12 0.04 -0.08 -0.04 1.49 1.29 2cm5A1 ILE 598 HG13 -0.25 -0.02 -0.09 -0.04 1.21 0.80 2cm5A1 ILE 598 HG23 0.10 0.01 -0.33 -0.04 0.93 0.68 2cm5A1 ILE 598 HD13 -0.73 -0.01 -0.03 -0.04 0.88 0.07 2cm5A1 LYS 599 H 0.26 0.69 0.18 -0.55 8.42 8.99 2cm5A1 LYS 599 HA 0.04 0.12 0.85 -0.75 4.32 4.58 2cm5A1 LYS 599 HB2 -0.04 0.03 0.08 -0.04 1.87 1.89 2cm5A1 LYS 599 HB3 -0.06 -0.00 -0.01 -0.04 1.79 1.68 2cm5A1 LYS 599 HG2 -0.01 0.04 -0.21 -0.04 1.46 1.24 2cm5A1 LYS 599 HG3 -0.48 -0.12 -0.15 -0.04 1.46 0.67 2cm5A1 LYS 599 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.59 2cm5A1 LYS 599 HD3 0.03 0.04 -0.09 -0.04 1.68 1.61 2cm5A1 LYS 599 HE2 0.08 -0.09 -0.04 -0.04 2.99 2.90 2cm5A1 LYS 599 HE3 -0.15 0.35 -0.01 -0.04 2.99 3.14 2cm5A1 LYS 600 H 0.02 0.15 0.11 -0.55 8.42 8.14 2cm5A1 LYS 600 HA 0.07 0.07 0.69 -0.75 4.32 4.39 2cm5A1 LYS 600 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 2cm5A1 LYS 600 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 2cm5A1 LYS 601 H 0.06 0.14 0.22 -0.55 8.42 8.29 2cm5A1 LYS 601 HA 0.02 0.03 0.37 -0.75 4.32 3.99 2cm5A1 THR 602 H 0.11 0.63 0.16 -0.55 8.28 8.64 2cm5A1 THR 602 HA 0.19 0.08 0.61 -0.75 4.39 4.51 2cm5A1 THR 602 HB 0.01 0.23 -0.20 -0.04 4.32 4.32 2cm5A1 THR 602 HG23 0.00 -0.01 -0.31 -0.04 1.22 0.86 2cm5A1 LEU 603 H 0.16 0.18 0.12 -0.55 8.37 8.28 2cm5A1 LEU 603 HA 0.06 0.23 0.74 -0.75 4.35 4.64 2cm5A1 LEU 603 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 2cm5A1 LEU 603 HB3 -0.03 0.07 0.09 -0.04 1.64 1.73 2cm5A1 LEU 603 HG 0.02 -0.09 -0.05 -0.04 1.64 1.48 2cm5A1 LEU 603 HD13 -0.18 0.09 -0.02 -0.04 0.93 0.78 2cm5A1 LEU 603 HD23 0.00 0.06 -0.36 -0.04 0.89 0.55 2cm5A1 ASN 604 H 0.06 0.04 -0.15 -0.55 8.53 7.93 2cm5A1 ASN 604 HA 0.08 0.29 0.89 -0.75 4.76 5.27 2cm5A1 ASN 604 HB2 0.05 -0.01 0.20 -0.04 2.88 3.08 2cm5A1 ASN 604 HB3 0.07 0.07 0.21 -0.04 2.79 3.10 2cm5A1 ASN 604 HD21 0.08 0.03 -0.01 -0.04 7.03 7.08 2cm5A1 ASN 604 HD22 0.07 0.04 0.03 -0.04 7.74 7.83 2cm5A1 PRO 605 HA -0.17 0.04 0.28 -0.51 4.44 4.08 2cm5A1 PRO 605 HB2 -1.27 0.03 -0.18 -0.04 2.28 0.82 2cm5A1 PRO 605 HB3 -0.25 0.09 -0.03 -0.04 2.02 1.79 2cm5A1 PRO 605 HG2 0.03 -0.16 0.03 -0.04 2.03 1.89 2cm5A1 PRO 605 HG3 0.12 0.08 -0.08 -0.04 2.03 2.10 2cm5A1 PRO 605 HD2 0.08 0.18 -0.26 -0.04 3.68 3.63 2cm5A1 PRO 605 HD3 0.04 0.14 -0.44 -0.04 3.65 3.35 2cm5A1 GLU 606 H -0.21 0.18 0.15 -0.55 8.60 8.18 2cm5A1 GLU 606 HA -0.06 0.11 0.87 -0.75 4.29 4.45 2cm5A1 GLU 606 HB2 -0.03 0.05 0.10 -0.04 2.09 2.16 2cm5A1 GLU 606 HB3 -0.06 -0.01 0.23 -0.04 1.99 2.11 2cm5A1 GLU 606 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2cm5A1 GLU 606 HG3 0.00 0.04 -0.12 -0.04 2.34 2.22 2cm5A1 PHE 607 H 0.08 0.36 0.18 -0.55 8.34 8.41 2cm5A1 PHE 607 HA 0.05 0.12 0.74 -0.75 4.62 4.78 2cm5A1 PHE 607 HB2 0.07 0.13 -0.05 -0.04 3.15 3.25 2cm5A1 PHE 607 HB3 0.09 -0.07 -0.02 -0.04 3.06 3.02 2cm5A1 PHE 607 HD2 0.09 -0.02 -0.20 -0.04 7.28 7.11 2cm5A1 PHE 607 HE2 0.13 0.14 -0.12 -0.04 7.38 7.48 2cm5A1 PHE 607 HZ 0.13 -0.01 -0.34 -0.04 7.32 7.05 2cm5A1 ASN 608 H 0.17 0.51 0.38 -0.55 8.53 9.04 2cm5A1 ASN 608 HA 0.05 -0.06 0.36 -0.75 4.76 4.35 2cm5A1 ASN 608 HB2 0.04 0.13 -0.08 -0.04 2.88 2.93 2cm5A1 ASN 608 HB3 0.01 -0.05 0.18 -0.04 2.79 2.89 2cm5A1 ASN 608 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.91 2cm5A1 ASN 608 HD22 0.03 0.07 -0.24 -0.04 7.74 7.56 2cm5A1 GLU 609 H 0.07 0.49 0.06 -0.55 8.60 8.66 2cm5A1 GLU 609 HA -0.14 0.16 0.82 -0.75 4.29 4.38 2cm5A1 GLU 609 HB2 0.04 -0.06 0.03 -0.04 2.09 2.07 2cm5A1 GLU 609 HB3 -0.40 0.02 -0.04 -0.04 1.99 1.53 2cm5A1 GLU 609 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.32 2cm5A1 GLU 609 HG3 0.13 0.20 -0.16 -0.04 2.34 2.47 2cm5A1 GLU 610 H -0.37 0.23 0.20 -0.55 8.60 8.12 2cm5A1 GLU 610 HA -0.22 0.30 1.10 -0.75 4.29 4.72 2cm5A1 GLU 610 HB2 -0.16 -0.02 0.01 -0.04 2.09 1.88 2cm5A1 GLU 610 HB3 -0.11 0.02 -0.12 -0.04 1.99 1.74 2cm5A1 GLU 610 HG2 -0.05 0.01 -0.18 -0.04 2.34 2.08 2cm5A1 GLU 610 HG3 -0.08 -0.02 -0.33 -0.04 2.34 1.86 2cm5A1 PHE 611 H -0.06 0.58 0.32 -0.55 8.34 8.62 2cm5A1 PHE 611 HA -0.26 0.16 0.87 -0.75 4.62 4.63 2cm5A1 PHE 611 HB2 -0.30 -0.02 -0.03 -0.04 3.15 2.76 2cm5A1 PHE 611 HB3 -1.23 0.05 -0.04 -0.04 3.06 1.80 2cm5A1 PHE 611 HD2 -0.23 0.06 -0.09 -0.04 7.28 6.98 2cm5A1 PHE 611 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.20 2cm5A1 PHE 611 HZ -0.02 -0.05 -0.25 -0.04 7.32 6.96 2cm5A1 PHE 612 H -0.11 0.24 0.18 -0.55 8.34 8.10 2cm5A1 PHE 612 HA -0.04 0.35 1.08 -0.75 4.62 5.26 2cm5A1 PHE 612 HB2 -0.06 -0.04 -0.16 -0.04 3.15 2.84 2cm5A1 PHE 612 HB3 -0.03 -0.01 0.04 -0.04 3.06 3.01 2cm5A1 PHE 612 HD2 -0.01 -0.03 -0.27 -0.04 7.28 6.93 2cm5A1 PHE 612 HE2 -0.03 -0.06 -0.27 -0.04 7.38 6.98 2cm5A1 PHE 612 HZ -0.02 0.22 -0.52 -0.04 7.32 6.95 2cm5A1 TYR 613 H -0.43 0.66 0.29 -0.55 8.29 8.26 2cm5A1 TYR 613 HA -0.07 0.22 0.85 -0.75 4.56 4.80 2cm5A1 TYR 613 HB2 -0.12 -0.10 0.11 -0.04 3.06 2.91 2cm5A1 TYR 613 HB3 -0.06 0.07 -0.12 -0.04 2.98 2.84 2cm5A1 TYR 613 HD2 0.07 0.03 -0.05 -0.04 7.15 7.15 2cm5A1 TYR 613 HE2 0.09 0.00 -0.18 -0.04 6.85 6.72 2cm5A1 ASP 614 H 0.01 0.17 0.08 -0.55 8.40 8.11 2cm5A1 ASP 614 HA -0.10 0.20 0.64 -0.75 4.63 4.61 2cm5A1 ASP 614 HB2 0.10 -0.03 0.19 -0.04 2.71 2.93 2cm5A1 ASP 614 HB3 0.11 0.00 -0.01 -0.04 2.70 2.75 2cm5A1 ILE 615 H 0.06 0.58 0.34 -0.55 8.25 8.67 2cm5A1 ILE 615 HA 0.07 0.03 0.60 -0.75 4.18 4.12 2cm5A1 ILE 615 HB 0.04 0.15 -0.40 -0.04 1.89 1.64 2cm5A1 ILE 615 HG12 0.03 0.14 -0.14 -0.04 1.49 1.49 2cm5A1 ILE 615 HG13 0.03 -0.03 0.03 -0.04 1.21 1.20 2cm5A1 ILE 615 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.78 2cm5A1 ILE 615 HD13 0.00 0.01 -0.27 -0.04 0.88 0.59 2cm5A1 LYS 616 H 0.07 0.12 0.10 -0.55 8.42 8.16 2cm5A1 LYS 616 HA 0.15 0.15 0.65 -0.75 4.32 4.52 2cm5A1 LYS 616 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 2cm5A1 LYS 616 HB3 0.03 -0.08 0.00 -0.04 1.79 1.70 2cm5A1 LYS 616 HG2 0.07 0.06 0.06 -0.04 1.46 1.60 2cm5A1 LYS 616 HG3 0.06 0.03 0.05 -0.04 1.46 1.55 2cm5A1 LYS 616 HD2 0.04 0.05 0.01 -0.04 1.69 1.74 2cm5A1 LYS 616 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 2cm5A1 LYS 616 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.86 2cm5A1 LYS 616 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 2cm5A1 HIS 617 H -0.06 0.18 0.12 -0.55 8.41 8.11 2cm5A1 HIS 617 HA -0.70 0.13 0.22 -0.75 4.63 3.52 2cm5A1 HIS 617 HB2 -1.16 0.04 0.08 -0.04 3.26 2.18 2cm5A1 HIS 617 HB3 -0.33 -0.08 0.14 -0.04 3.20 2.89 2cm5A1 HIS 617 HD2 -0.17 -0.08 -0.14 -0.04 6.97 6.53 2cm5A1 HIS 617 HE1 -0.18 0.23 0.03 -0.04 7.75 7.79 2cm5A1 SER 618 H -0.03 0.08 -0.09 -0.55 8.46 7.88 2cm5A1 SER 618 HA -0.15 0.13 0.43 -0.75 4.49 4.14 2cm5A1 SER 618 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 2cm5A1 SER 618 HB3 0.00 0.03 0.08 -0.04 3.93 4.01 2cm5A1 ASP 619 H -0.06 0.17 -0.58 -0.55 8.40 7.38 2cm5A1 ASP 619 HA -0.02 0.12 0.50 -0.75 4.63 4.48 2cm5A1 ASP 619 HB2 -0.00 0.09 0.08 -0.04 2.71 2.83 2cm5A1 ASP 619 HB3 -0.00 0.03 0.05 -0.04 2.70 2.73 2cm5A1 LEU 620 H -0.15 0.41 -0.28 -0.55 8.37 7.80 2cm5A1 LEU 620 HA 0.08 0.04 0.54 -0.75 4.35 4.26 2cm5A1 LEU 620 HB2 -0.38 0.26 0.10 -0.04 1.64 1.57 2cm5A1 LEU 620 HB3 -0.32 -0.03 -0.02 -0.04 1.64 1.23 2cm5A1 LEU 620 HG -0.08 0.00 -0.08 -0.04 1.64 1.44 2cm5A1 LEU 620 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.47 2cm5A1 LEU 620 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2cm5A1 ALA 621 H -0.05 0.40 -0.52 -0.55 8.40 7.68 2cm5A1 ALA 621 HA 0.18 0.06 0.47 -0.75 4.34 4.30 2cm5A1 ALA 621 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 2cm5A1 LYS 622 H 0.05 0.40 -0.61 -0.55 8.42 7.71 2cm5A1 LYS 622 HA 0.00 0.17 0.99 -0.75 4.32 4.73 2cm5A1 LYS 622 HB2 -0.00 0.21 0.08 -0.04 1.87 2.12 2cm5A1 LYS 622 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.77 2cm5A1 LYS 622 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2cm5A1 LYS 622 HG3 -0.01 0.01 0.02 -0.04 1.46 1.45 2cm5A1 LYS 623 H 0.12 0.41 -0.10 -0.55 8.42 8.28 2cm5A1 LYS 623 HA -0.14 0.34 1.00 -0.75 4.32 4.76 2cm5A1 LYS 623 HB2 0.19 -0.03 0.01 -0.04 1.87 2.00 2cm5A1 LYS 623 HB3 -0.13 0.04 0.07 -0.04 1.79 1.73 2cm5A1 LYS 623 HG2 0.03 0.12 -0.04 -0.04 1.46 1.53 2cm5A1 LYS 623 HG3 0.00 -0.07 -0.11 -0.04 1.46 1.24 2cm5A1 LYS 623 HD2 -0.11 0.03 -0.25 -0.04 1.69 1.32 2cm5A1 LYS 623 HD3 -0.06 0.11 -0.30 -0.04 1.68 1.38 2cm5A1 LYS 623 HE2 -0.01 0.03 -0.10 -0.04 2.99 2.86 2cm5A1 LYS 623 HE3 -0.03 -0.03 -0.12 -0.04 2.99 2.76 2cm5A1 SER 624 H -0.38 0.64 0.33 -0.55 8.46 8.50 2cm5A1 SER 624 HA -1.06 0.07 0.74 -0.75 4.49 3.49 2cm5A1 SER 624 HB2 -0.42 -0.01 -0.22 -0.04 3.95 3.25 2cm5A1 SER 624 HB3 -0.44 0.03 -0.07 -0.04 3.93 3.41 2cm5A1 LEU 625 H -0.81 0.75 0.28 -0.55 8.37 8.04 2cm5A1 LEU 625 HA -0.29 0.20 0.89 -0.75 4.35 4.41 2cm5A1 LEU 625 HB2 -0.12 -0.02 0.06 -0.04 1.64 1.53 2cm5A1 LEU 625 HB3 -0.21 0.04 0.28 -0.04 1.64 1.71 2cm5A1 LEU 625 HG 0.01 0.01 -0.28 -0.04 1.64 1.34 2cm5A1 LEU 625 HD13 0.07 0.01 -0.19 -0.04 0.93 0.79 2cm5A1 LEU 625 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.92 2cm5A1 ASP 626 H -0.22 0.77 0.41 -0.55 8.40 8.81 2cm5A1 ASP 626 HA -0.08 0.07 0.88 -0.75 4.63 4.75 2cm5A1 ASP 626 HB2 -0.14 -0.02 0.09 -0.04 2.71 2.60 2cm5A1 ASP 626 HB3 0.21 -0.01 0.21 -0.04 2.70 3.07 2cm5A1 ILE 627 H 0.00 0.61 0.37 -0.55 8.25 8.68 2cm5A1 ILE 627 HA 0.08 0.30 0.99 -0.75 4.18 4.80 2cm5A1 ILE 627 HB 0.01 -0.01 0.20 -0.04 1.89 2.04 2cm5A1 ILE 627 HG12 0.05 0.02 -0.17 -0.04 1.49 1.34 2cm5A1 ILE 627 HG13 -0.01 0.00 -0.31 -0.04 1.21 0.85 2cm5A1 ILE 627 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2cm5A1 ILE 627 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.73 2cm5A1 SER 628 H 0.15 0.63 0.38 -0.55 8.46 9.08 2cm5A1 SER 628 HA -0.01 0.21 1.07 -0.75 4.49 5.01 2cm5A1 SER 628 HB2 0.12 0.03 0.02 -0.04 3.95 4.09 2cm5A1 SER 628 HB3 0.25 -0.00 -0.12 -0.04 3.93 4.02 2cm5A1 VAL 629 H -0.40 0.76 0.45 -0.55 8.24 8.51 2cm5A1 VAL 629 HA -0.09 0.25 1.09 -0.75 4.13 4.63 2cm5A1 VAL 629 HB -0.22 -0.02 0.11 -0.04 2.12 1.95 2cm5A1 VAL 629 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2cm5A1 VAL 629 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 2cm5A1 TRP 630 H -0.16 0.71 0.45 -0.55 7.97 8.42 2cm5A1 TRP 630 HA -0.16 0.17 1.02 -0.75 4.62 4.89 2cm5A1 TRP 630 HB2 -1.69 -0.00 -0.02 -0.04 3.23 1.48 2cm5A1 TRP 630 HB3 -0.31 0.02 -0.13 -0.04 3.23 2.77 2cm5A1 TRP 630 HD1 -0.32 0.10 -0.25 -0.04 7.22 6.70 2cm5A1 TRP 630 HE1 0.05 -0.01 -0.16 -0.04 10.20 10.04 2cm5A1 TRP 630 HE3 0.07 0.06 -0.56 -0.04 7.59 7.12 2cm5A1 TRP 630 HZ2 0.05 -0.01 -0.10 -0.04 7.44 7.35 2cm5A1 TRP 630 HZ3 0.08 0.08 -0.14 -0.04 7.13 7.10 2cm5A1 TRP 630 HH2 -0.03 -0.01 -0.07 -0.04 7.19 7.05 2cm5A1 ASP 631 H 0.19 0.88 0.28 -0.55 8.40 9.20 2cm5A1 ASP 631 HA 0.22 0.13 0.76 -0.75 4.63 4.98 2cm5A1 ASP 631 HB2 0.09 0.04 0.04 -0.04 2.71 2.84 2cm5A1 ASP 631 HB3 0.11 0.06 0.16 -0.04 2.70 2.99 2cm5A1 TYR 632 H 0.51 0.70 0.21 -0.55 8.29 9.16 2cm5A1 TYR 632 HA 0.34 -0.02 0.54 -0.75 4.56 4.66 2cm5A1 TYR 632 HB2 0.31 0.01 0.07 -0.04 3.06 3.42 2cm5A1 TYR 632 HB3 0.20 0.03 0.15 -0.04 2.98 3.32 2cm5A1 TYR 632 HD2 0.03 -0.04 -0.12 -0.04 7.15 6.98 2cm5A1 TYR 632 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.66 2cm5A1 ASP 633 H -0.34 0.21 0.20 -0.55 8.40 7.93 2cm5A1 ASP 633 HA -0.14 0.11 0.78 -0.75 4.63 4.62 2cm5A1 ASP 633 HB2 -0.08 0.19 -0.14 -0.04 2.71 2.64 2cm5A1 ASP 633 HB3 -0.07 -0.23 -0.02 -0.04 2.70 2.34 2cm5A1 ILE 634 H -0.11 0.13 0.12 -0.55 8.25 7.84 2cm5A1 ILE 634 HA -0.18 0.17 0.55 -0.75 4.18 3.97 2cm5A1 ILE 634 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 2cm5A1 ILE 634 HG12 0.27 0.04 -0.05 -0.04 1.49 1.71 2cm5A1 ILE 634 HG13 0.08 -0.05 -0.07 -0.04 1.21 1.12 2cm5A1 ILE 634 HG23 0.04 0.01 -0.03 -0.04 0.93 0.90 2cm5A1 ILE 634 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 2cm5A1 GLY 635 H -0.07 0.01 -0.08 -0.55 8.43 7.75 2cm5A1 GLY 635 HA2 -0.03 0.23 0.68 -0.51 4.01 4.39 2cm5A1 GLY 635 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.71 2cm5A1 LYS 636 H -0.06 0.34 -0.18 -0.55 8.42 7.96 2cm5A1 LYS 636 HA 0.00 0.09 0.43 -0.75 4.32 4.08 2cm5A1 LYS 636 HB2 0.03 -0.04 0.11 -0.04 1.87 1.94 2cm5A1 LYS 636 HB3 0.03 0.07 -0.01 -0.04 1.79 1.83 2cm5A1 LYS 636 HG2 0.00 -0.25 -0.25 -0.04 1.46 0.92 2cm5A1 LYS 636 HG3 0.02 0.26 -0.26 -0.04 1.46 1.43 2cm5A1 LYS 636 HD2 0.07 -0.08 -0.18 -0.04 1.69 1.46 2cm5A1 LYS 636 HD3 0.05 0.05 -0.31 -0.04 1.68 1.43 2cm5A1 LYS 636 HE2 0.06 -0.06 -0.06 -0.04 2.99 2.89 2cm5A1 LYS 636 HE3 0.07 -0.06 -0.12 -0.04 2.99 2.84 2cm5A1 SER 637 H 0.02 0.08 0.09 -0.55 8.46 8.11 2cm5A1 SER 637 HA 0.01 0.04 0.51 -0.75 4.49 4.29 2cm5A1 SER 637 HB2 0.06 -0.02 0.05 -0.04 3.95 4.01 2cm5A1 SER 637 HB3 0.07 0.12 0.02 -0.04 3.93 4.10 2cm5A1 ASN 638 H 0.06 0.05 0.17 -0.55 8.53 8.26 2cm5A1 ASN 638 HA 0.13 0.10 0.54 -0.75 4.76 4.78 2cm5A1 ASN 638 HB2 0.17 -0.05 0.03 -0.04 2.88 2.98 2cm5A1 ASN 638 HB3 0.41 0.08 -0.10 -0.04 2.79 3.13 2cm5A1 ASN 638 HD21 0.19 0.02 0.01 -0.04 7.03 7.21 2cm5A1 ASN 638 HD22 0.17 -0.00 -0.02 -0.04 7.74 7.84 2cm5A1 ASP 639 H 0.21 0.43 0.29 -0.55 8.40 8.78 2cm5A1 ASP 639 HA 0.21 0.10 0.76 -0.75 4.63 4.95 2cm5A1 ASP 639 HB2 0.11 -0.03 0.12 -0.04 2.71 2.87 2cm5A1 ASP 639 HB3 0.07 0.10 -0.07 -0.04 2.70 2.76 2cm5A1 TYR 640 H 0.16 0.14 0.15 -0.55 8.29 8.19 2cm5A1 TYR 640 HA -0.91 0.06 0.67 -0.75 4.56 3.63 2cm5A1 TYR 640 HB2 -0.60 -0.02 0.07 -0.04 3.06 2.47 2cm5A1 TYR 640 HB3 -0.24 -0.00 0.14 -0.04 2.98 2.84 2cm5A1 TYR 640 HD2 -1.15 -0.01 -0.09 -0.04 7.15 5.86 2cm5A1 TYR 640 HE2 -0.29 -0.07 -0.05 -0.04 6.85 6.40 2cm5A1 ILE 641 H -0.73 0.58 0.44 -0.55 8.25 7.99 2cm5A1 ILE 641 HA -0.27 0.14 0.74 -0.75 4.18 4.05 2cm5A1 ILE 641 HB -0.31 -0.02 -0.02 -0.04 1.89 1.50 2cm5A1 ILE 641 HG12 -0.08 0.11 -0.13 -0.04 1.49 1.35 2cm5A1 ILE 641 HG13 -0.13 -0.07 -0.23 -0.04 1.21 0.75 2cm5A1 ILE 641 HG23 -0.13 -0.02 -0.03 -0.04 0.93 0.71 2cm5A1 ILE 641 HD13 -0.00 -0.03 -0.22 -0.04 0.88 0.59 2cm5A1 GLY 642 H -0.94 0.37 0.36 -0.55 8.43 7.67 2cm5A1 GLY 642 HA2 -0.79 0.12 0.37 -0.51 4.01 3.19 2cm5A1 GLY 642 HA3 -0.34 0.05 0.38 -0.51 4.01 3.59 2cm5A1 GLY 643 H -0.09 0.49 0.44 -0.55 8.43 8.73 2cm5A1 GLY 643 HA2 -0.05 0.13 1.00 -0.51 4.01 4.57 2cm5A1 GLY 643 HA3 0.05 0.02 0.36 -0.51 4.01 3.94 2cm5A1 CYS 644 H -0.00 0.65 0.41 -0.55 8.50 9.01 2cm5A1 CYS 644 HA -0.03 0.05 0.29 -0.75 4.58 4.14 2cm5A1 CYS 644 HB2 -0.06 -0.04 0.18 -0.04 2.97 3.01 2cm5A1 CYS 644 HB3 0.00 0.22 0.12 -0.04 2.97 3.28 2cm5A1 GLN 645 H -0.09 0.16 0.17 -0.55 8.47 8.17 2cm5A1 GLN 645 HA -0.15 0.31 1.05 -0.75 4.36 4.81 2cm5A1 LEU 646 H -0.27 0.78 0.26 -0.55 8.37 8.59 2cm5A1 LEU 646 HA -0.24 0.15 0.93 -0.75 4.35 4.43 2cm5A1 LEU 646 HB2 -0.14 -0.01 0.21 -0.04 1.64 1.65 2cm5A1 LEU 646 HB3 -0.03 0.02 0.01 -0.04 1.64 1.61 2cm5A1 LEU 646 HG -0.16 0.01 -0.17 -0.04 1.64 1.28 2cm5A1 LEU 646 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.74 2cm5A1 LEU 646 HD23 -0.52 0.05 -0.08 -0.04 0.89 0.30 2cm5A1 GLY 647 H -0.40 0.30 0.10 -0.55 8.43 7.88 2cm5A1 GLY 647 HA2 -2.68 0.16 0.46 -0.51 4.01 1.43 2cm5A1 GLY 647 HA3 -1.31 0.01 0.61 -0.51 4.01 2.81 2cm5A1 ILE 648 H -0.60 0.57 0.23 -0.55 8.25 7.90 2cm5A1 ILE 648 HA -0.07 0.06 0.21 -0.75 4.18 3.62 2cm5A1 ILE 648 HB 0.02 -0.01 0.06 -0.04 1.89 1.93 2cm5A1 ILE 648 HG12 -0.19 0.13 -0.22 -0.04 1.49 1.17 2cm5A1 ILE 648 HG13 -0.12 -0.06 -0.31 -0.04 1.21 0.68 2cm5A1 ILE 648 HG23 0.17 0.08 0.04 -0.04 0.93 1.18 2cm5A1 ILE 648 HD13 -0.02 0.04 -0.22 -0.04 0.88 0.63 2cm5A1 SER 649 H -0.28 0.01 -0.40 -0.55 8.46 7.25 2cm5A1 SER 649 HA -0.09 0.24 0.79 -0.75 4.49 4.67 2cm5A1 SER 649 HB2 -0.18 -0.05 -0.04 -0.04 3.95 3.64 2cm5A1 SER 649 HB3 -0.11 -0.01 0.10 -0.04 3.93 3.88 2cm5A1 ALA 650 H -0.22 0.37 -0.30 -0.55 8.40 7.70 2cm5A1 ALA 650 HA -0.12 0.13 0.73 -0.75 4.34 4.32 2cm5A1 ALA 650 HB3 -0.18 -0.01 -0.02 -0.04 1.41 1.16 2cm5A1 LYS 651 H -0.07 0.17 0.21 -0.55 8.42 8.17 2cm5A1 LYS 651 HA -0.05 0.22 0.76 -0.75 4.32 4.49 2cm5A1 LYS 651 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2cm5A1 LYS 651 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.82 2cm5A1 LYS 651 HG2 -0.03 0.14 -0.06 -0.04 1.46 1.47 2cm5A1 LYS 651 HG3 -0.04 0.03 -0.26 -0.04 1.46 1.16 2cm5A1 LYS 651 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2cm5A1 LYS 651 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2cm5A1 LYS 651 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2cm5A1 LYS 651 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.94 2cm5A1 GLY 652 H -0.01 0.21 0.16 -0.55 8.43 8.23 2cm5A1 GLY 652 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 2cm5A1 GLY 652 HA3 0.01 0.04 0.27 -0.51 4.01 3.83 2cm5A1 GLU 653 H 0.05 0.19 0.25 -0.55 8.60 8.54 2cm5A1 GLU 653 HA 0.08 0.06 0.39 -0.75 4.29 4.07 2cm5A1 ARG 654 H 0.05 0.20 -0.04 -0.55 8.46 8.11 2cm5A1 ARG 654 HA 0.01 0.08 0.50 -0.75 4.34 4.18 2cm5A1 ARG 654 HB2 -0.08 0.02 0.22 -0.04 1.90 2.02 2cm5A1 ARG 654 HB3 -0.18 0.20 0.24 -0.04 1.80 2.03 2cm5A1 ARG 654 HG2 -0.44 0.00 0.04 -0.04 1.67 1.24 2cm5A1 ARG 654 HG3 0.03 -0.12 0.12 -0.04 1.67 1.65 2cm5A1 ARG 654 HD2 -0.12 0.02 0.13 -0.04 3.22 3.21 2cm5A1 ARG 654 HD3 -0.03 0.05 0.12 -0.04 3.22 3.33 2cm5A1 LEU 655 H -0.06 0.31 -0.43 -0.55 8.37 7.63 2cm5A1 LEU 655 HA -0.22 0.10 0.51 -0.75 4.35 3.99 2cm5A1 LEU 655 HB2 -0.16 -0.01 -0.50 -0.04 1.64 0.92 2cm5A1 LEU 655 HB3 -0.15 0.07 -0.18 -0.04 1.64 1.33 2cm5A1 LEU 655 HG -1.06 -0.06 -0.25 -0.04 1.64 0.22 2cm5A1 LEU 655 HD13 -0.29 0.04 -0.05 -0.04 0.93 0.58 2cm5A1 LEU 655 HD23 -0.05 0.03 -0.05 -0.04 0.89 0.78 2cm5A1 LYS 656 H -0.02 0.48 -0.16 -0.55 8.42 8.16 2cm5A1 LYS 656 HA 0.03 0.02 0.33 -0.75 4.32 3.95 2cm5A1 HIS 657 H 0.22 0.53 -0.25 -0.55 8.41 8.37 2cm5A1 HIS 657 HA 0.12 0.02 0.44 -0.75 4.63 4.45 2cm5A1 HIS 657 HB2 0.26 0.09 0.11 -0.04 3.26 3.69 2cm5A1 HIS 657 HB3 0.19 0.06 0.06 -0.04 3.20 3.47 2cm5A1 HIS 657 HD2 0.10 -0.07 -0.01 -0.04 6.97 6.95 2cm5A1 HIS 657 HE1 0.15 0.16 -0.02 -0.04 7.75 8.00 2cm5A1 TRP 658 H 0.28 0.34 -0.24 -0.55 7.97 7.81 2cm5A1 TRP 658 HA -0.04 0.03 0.48 -0.75 4.62 4.34 2cm5A1 TRP 658 HB2 -0.12 -0.03 0.06 -0.04 3.23 3.10 2cm5A1 TRP 658 HB3 -0.14 0.14 0.04 -0.04 3.23 3.23 2cm5A1 TRP 658 HD1 0.07 0.02 -0.17 -0.04 7.22 7.09 2cm5A1 TRP 658 HE1 -0.06 0.37 0.07 -0.04 10.20 10.54 2cm5A1 TRP 658 HE3 -0.16 -0.04 -0.16 -0.04 7.59 7.20 2cm5A1 TRP 658 HZ2 -0.12 0.05 -0.01 -0.04 7.44 7.32 2cm5A1 TRP 658 HZ3 -0.10 -0.02 -0.04 -0.04 7.13 6.93 2cm5A1 TRP 658 HH2 -0.12 -0.03 -0.07 -0.04 7.19 6.93 2cm5A1 TYR 659 H 0.18 0.53 -0.16 -0.55 8.29 8.29 2cm5A1 TYR 659 HA 0.02 0.01 0.36 -0.75 4.56 4.20 2cm5A1 TYR 659 HB2 0.09 0.08 0.12 -0.04 3.06 3.31 2cm5A1 TYR 659 HB3 0.05 -0.04 -0.01 -0.04 2.98 2.94 2cm5A1 TYR 659 HD2 0.12 -0.04 -0.11 -0.04 7.15 7.08 2cm5A1 TYR 659 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.83 2cm5A1 GLU 660 H 0.19 0.54 -0.26 -0.55 8.60 8.54 2cm5A1 GLU 660 HA 0.09 -0.01 0.36 -0.75 4.29 3.98 2cm5A1 GLU 660 HB2 0.16 0.11 0.11 -0.04 2.09 2.43 2cm5A1 GLU 660 HB3 0.09 -0.03 -0.03 -0.04 1.99 1.97 2cm5A1 GLU 660 HG2 0.13 0.06 0.01 -0.04 2.34 2.50 2cm5A1 GLU 660 HG3 0.09 -0.06 -0.05 -0.04 2.34 2.28 2cm5A1 CYS 661 H 0.04 0.42 -0.17 -0.55 8.50 8.25 2cm5A1 CYS 661 HA 0.01 0.14 0.59 -0.75 4.58 4.57 2cm5A1 CYS 661 HB2 -0.07 -0.01 0.09 -0.04 2.97 2.94 2cm5A1 CYS 661 HB3 -0.35 0.09 0.13 -0.04 2.97 2.81 2cm5A1 LEU 662 H -0.19 0.55 -0.11 -0.55 8.37 8.08 2cm5A1 LEU 662 HA -0.27 -0.03 0.30 -0.75 4.35 3.59 2cm5A1 LEU 662 HB2 -0.06 0.09 0.10 -0.04 1.64 1.74 2cm5A1 LEU 662 HB3 -0.16 -0.08 -0.03 -0.04 1.64 1.32 2cm5A1 LEU 662 HG -0.41 0.22 -0.08 -0.04 1.64 1.33 2cm5A1 LEU 662 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 2cm5A1 LEU 662 HD23 -0.50 -0.01 -0.15 -0.04 0.89 0.19 2cm5A1 LYS 663 H 0.02 0.59 -0.24 -0.55 8.42 8.24 2cm5A1 LYS 663 HA 0.03 0.01 0.51 -0.75 4.32 4.12 2cm5A1 LYS 663 HB2 0.04 0.07 0.05 -0.04 1.87 1.99 2cm5A1 LYS 663 HB3 0.01 -0.10 0.08 -0.04 1.79 1.75 2cm5A1 LYS 663 HG2 -0.02 -0.07 -0.03 -0.04 1.46 1.30 2cm5A1 LYS 663 HG3 0.02 0.32 0.04 -0.04 1.46 1.80 2cm5A1 LYS 663 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.62 2cm5A1 LYS 663 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 2cm5A1 ASN 664 H 0.05 0.44 -0.48 -0.55 8.53 7.99 2cm5A1 ASN 664 HA 0.01 0.08 0.94 -0.75 4.76 5.03 2cm5A1 ASN 664 HB2 0.04 0.17 0.19 -0.04 2.88 3.24 2cm5A1 ASN 664 HB3 0.03 -0.08 0.06 -0.04 2.79 2.75 2cm5A1 ASN 664 HD21 0.03 -0.11 -0.09 -0.04 7.03 6.83 2cm5A1 ASN 664 HD22 0.04 0.41 0.06 -0.04 7.74 8.22 2cm5A1 LYS 665 H -0.05 0.09 0.01 -0.55 8.42 7.93 2cm5A1 LYS 665 HA 0.09 0.16 0.64 -0.75 4.32 4.47 2cm5A1 LYS 665 HB2 -0.06 -0.04 0.11 -0.04 1.87 1.85 2cm5A1 LYS 665 HB3 0.03 -0.08 0.08 -0.04 1.79 1.78 2cm5A1 LYS 665 HG2 -0.39 0.03 0.02 -0.04 1.46 1.08 2cm5A1 LYS 665 HG3 -0.36 0.08 0.03 -0.04 1.46 1.17 2cm5A1 LYS 665 HD2 -0.22 -0.00 0.03 -0.04 1.69 1.45 2cm5A1 LYS 665 HD3 -0.16 -0.07 0.01 -0.04 1.68 1.42 2cm5A1 LYS 665 HE2 -1.82 -0.01 -0.00 -0.04 2.99 1.12 2cm5A1 LYS 665 HE3 -0.67 0.06 0.01 -0.04 2.99 2.34 2cm5A1 ASP 666 H 0.09 0.74 0.44 -0.55 8.40 9.13 2cm5A1 ASP 666 HA 0.03 -0.02 0.38 -0.75 4.63 4.27 2cm5A1 ASP 666 HB2 0.02 0.19 -0.08 -0.04 2.71 2.80 2cm5A1 ASP 666 HB3 0.01 -0.05 0.23 -0.04 2.70 2.85 2cm5A1 LYS 667 H 0.04 0.45 -0.28 -0.55 8.42 8.07 2cm5A1 LYS 667 HA 0.02 0.06 0.82 -0.75 4.32 4.47 2cm5A1 LYS 667 HB2 0.03 0.19 0.04 -0.04 1.87 2.09 2cm5A1 LYS 667 HB3 0.03 -0.03 -0.10 -0.04 1.79 1.65 2cm5A1 LYS 667 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 2cm5A1 LYS 667 HG3 0.02 0.11 -0.21 -0.04 1.46 1.33 2cm5A1 LYS 667 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 2cm5A1 LYS 667 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 2cm5A1 LYS 667 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2cm5A1 LYS 667 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2cm5A1 LYS 668 H 0.02 0.10 0.06 -0.55 8.42 8.05 2cm5A1 LYS 668 HA 0.04 0.23 0.72 -0.75 4.32 4.56 2cm5A1 LYS 668 HB2 0.02 -0.01 0.01 -0.04 1.87 1.84 2cm5A1 LYS 668 HB3 0.02 -0.03 0.13 -0.04 1.79 1.86 2cm5A1 LYS 668 HG2 0.03 -0.03 -0.28 -0.04 1.46 1.13 2cm5A1 LYS 668 HG3 0.03 0.00 -0.10 -0.04 1.46 1.36 2cm5A1 ILE 669 H 0.09 0.84 0.25 -0.55 8.25 8.87 2cm5A1 ILE 669 HA 0.04 0.10 0.79 -0.75 4.18 4.36 2cm5A1 ILE 669 HB 0.24 -0.03 0.20 -0.04 1.89 2.26 2cm5A1 ILE 669 HG12 0.07 0.26 -0.01 -0.04 1.49 1.77 2cm5A1 ILE 669 HG13 0.09 -0.03 -0.24 -0.04 1.21 0.99 2cm5A1 ILE 669 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 2cm5A1 ILE 669 HD13 0.05 0.00 -0.26 -0.04 0.88 0.63 2cm5A1 GLU 670 H -0.01 0.23 0.17 -0.55 8.60 8.44 2cm5A1 GLU 670 HA 0.03 0.31 0.98 -0.75 4.29 4.85 2cm5A1 GLU 670 HB2 -0.02 -0.02 -0.09 -0.04 2.09 1.93 2cm5A1 GLU 670 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.93 2cm5A1 GLU 670 HG2 -0.20 -0.03 -0.24 -0.04 2.34 1.83 2cm5A1 GLU 670 HG3 -0.09 0.02 -0.29 -0.04 2.34 1.93 2cm5A1 ARG 671 H -0.10 0.69 0.37 -0.55 8.46 8.87 2cm5A1 ARG 671 HA -0.18 0.11 0.85 -0.75 4.34 4.38 2cm5A1 ARG 671 HB2 -0.49 -0.00 -0.05 -0.04 1.90 1.32 2cm5A1 ARG 671 HB3 -0.39 0.05 0.02 -0.04 1.80 1.44 2cm5A1 ARG 671 HG2 -0.69 -0.06 -0.58 -0.04 1.67 0.30 2cm5A1 ARG 671 HG3 -0.66 -0.03 -0.11 -0.04 1.67 0.83 2cm5A1 ARG 671 HD2 -0.14 -0.04 0.03 -0.04 3.22 3.03 2cm5A1 ARG 671 HD3 -0.14 0.16 0.12 -0.04 3.22 3.32 2cm5A1 TRP 672 H 0.07 0.13 0.17 -0.55 7.97 7.79 2cm5A1 TRP 672 HA -0.07 0.28 0.94 -0.75 4.62 5.01 2cm5A1 TRP 672 HB2 -0.09 -0.03 0.10 -0.04 3.23 3.16 2cm5A1 TRP 672 HB3 -0.05 0.02 -0.08 -0.04 3.23 3.08 2cm5A1 TRP 672 HD1 -0.05 0.00 -0.02 -0.04 7.22 7.12 2cm5A1 TRP 672 HE1 -0.01 0.02 -0.09 -0.04 10.20 10.08 2cm5A1 TRP 672 HE3 0.02 0.02 -0.31 -0.04 7.59 7.28 2cm5A1 TRP 672 HZ2 0.02 0.01 -0.11 -0.04 7.44 7.31 2cm5A1 TRP 672 HZ3 0.05 0.04 -0.34 -0.04 7.13 6.84 2cm5A1 TRP 672 HH2 0.04 0.03 -0.22 -0.04 7.19 6.99 2cm5A1 HIS 673 H 0.25 0.64 0.39 -0.55 8.41 9.15 2cm5A1 HIS 673 HA 0.13 0.07 0.85 -0.75 4.63 4.94 2cm5A1 HIS 673 HB2 0.11 0.02 0.01 -0.04 3.26 3.35 2cm5A1 HIS 673 HB3 0.08 0.07 -0.03 -0.04 3.20 3.28 2cm5A1 HIS 673 HD2 0.15 0.04 -0.13 -0.04 6.97 6.99 2cm5A1 HIS 673 HE1 0.15 0.04 -0.25 -0.04 7.75 7.65 2cm5A1 GLN 674 H 0.18 0.10 0.17 -0.55 8.47 8.37 2cm5A1 GLN 674 HA 0.11 0.14 0.81 -0.75 4.36 4.67 2cm5A1 GLN 674 HB2 0.07 -0.05 0.12 -0.04 2.15 2.25 2cm5A1 GLN 674 HB3 0.07 -0.06 0.17 -0.04 2.02 2.16 2cm5A1 GLN 674 HG2 0.03 -0.08 0.01 -0.04 2.40 2.33 2cm5A1 GLN 674 HG3 0.04 0.27 -0.21 -0.04 2.39 2.45 2cm5A1 GLN 674 HE21 0.03 -0.18 0.11 -0.04 6.97 6.89 2cm5A1 GLN 674 HE22 0.02 0.32 0.21 -0.04 7.69 8.20 2cm5A1 LEU 675 H 0.07 0.60 0.30 -0.55 8.37 8.79 2cm5A1 LEU 675 HA 0.02 0.15 0.64 -0.75 4.35 4.40 2cm5A1 LEU 675 HB2 -0.02 0.03 -0.15 -0.04 1.64 1.46 2cm5A1 LEU 675 HB3 -0.09 -0.07 -0.14 -0.04 1.64 1.30 2cm5A1 LEU 675 HG 0.07 -0.04 -0.31 -0.04 1.64 1.31 2cm5A1 LEU 675 HD13 -0.01 -0.00 -0.36 -0.04 0.93 0.52 2cm5A1 LEU 675 HD23 -0.00 0.00 -0.38 -0.04 0.89 0.47 2cm5A1 GLN 676 H -0.01 0.56 0.46 -0.55 8.47 8.93 2cm5A1 GLN 676 HA -0.00 0.15 0.90 -0.75 4.36 4.66 2cm5A1 GLN 676 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 2cm5A1 GLN 676 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 2cm5A1 GLN 676 HG2 0.01 0.15 0.10 -0.04 2.40 2.62 2cm5A1 GLN 676 HG3 0.00 -0.08 0.06 -0.04 2.39 2.34 2cm5A1 GLN 676 HE21 0.03 -0.07 -0.05 -0.04 6.97 6.84 2cm5A1 GLN 676 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 2cm5A1 ASN 677 H 0.01 0.11 0.11 -0.55 8.53 8.22