============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 1 1.040 -162.696 -52.035 68.892 -99.200 -91.000 TRP6 1 1.020 -161.995 -50.731 70.746 -99.200 -91.000 TYR 14 0.840 -141.361 -32.457 54.134 -99.200 -91.000 TYR 35 0.840 -151.659 -36.184 72.508 -99.200 -91.000 HIS 45 0.900 -163.442 -54.898 56.924 -99.200 -91.000 HIS 46 0.900 -167.663 -49.621 61.221 -99.200 -91.000 TYR 47 0.840 -159.628 -50.034 58.355 -99.200 -91.000 HIS 50 0.900 -154.476 -40.015 70.116 -99.200 -91.000 TYR 54 0.840 -138.620 -37.662 69.167 -99.200 -91.000 HIS 64 0.900 -157.810 -33.183 55.950 -99.200 -91.000 TYR 70 0.840 -151.046 -44.681 49.016 -99.200 -91.000 PHE 71 1.000 -156.673 -38.819 55.266 -99.200 -91.000 TYR 75 0.840 -149.034 -34.014 60.188 -99.200 -91.000 TYR 83 0.840 -130.394 -34.746 62.906 -99.200 -91.000 TRP 84 1.040 -139.045 -35.442 64.434 -99.200 -91.000 TRP6 84 1.020 -141.388 -35.487 64.720 -99.200 -91.000 TYR 94 0.840 -146.493 -47.648 69.390 -99.200 -91.000 TYR 96 0.840 -150.391 -48.697 64.714 -99.200 -91.000 PHE 101 1.000 -137.883 -49.051 54.804 -99.200 -91.000 TRP 104 1.040 -135.488 -43.200 55.864 -99.200 -91.000 TRP6 104 1.020 -133.619 -44.159 54.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cg9Y1 TRP 12 HA -0.01 0.01 0.24 -0.75 4.62 4.10 2cg9Y1 TRP 12 HB2 -0.02 0.01 0.02 -0.04 3.23 3.20 2cg9Y1 TRP 12 HB3 -0.03 -0.05 0.04 -0.04 3.23 3.16 2cg9Y1 TRP 12 HD1 -0.02 0.00 0.03 -0.04 7.22 7.19 2cg9Y1 TRP 12 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.14 2cg9Y1 TRP 12 HE3 -0.02 0.01 -0.02 -0.04 7.59 7.52 2cg9Y1 TRP 12 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.38 2cg9Y1 TRP 12 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.04 2cg9Y1 TRP 12 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.11 2cg9Y1 ALA 13 H -0.05 0.41 0.25 -0.55 8.40 8.46 2cg9Y1 ALA 13 HA -0.15 0.07 0.43 -0.75 4.34 3.94 2cg9Y1 ALA 13 HB3 -0.40 -0.02 0.03 -0.04 1.41 0.99 2cg9Y1 GLN 14 H -0.04 0.16 0.16 -0.55 8.47 8.20 2cg9Y1 GLN 14 HA 0.01 0.21 1.07 -0.75 4.36 4.90 2cg9Y1 GLN 14 HB2 -0.23 0.06 -0.01 -0.04 2.15 1.93 2cg9Y1 GLN 14 HB3 -0.18 -0.08 0.14 -0.04 2.02 1.86 2cg9Y1 GLN 14 HG2 -0.68 -0.05 -0.12 -0.04 2.40 1.52 2cg9Y1 GLN 14 HG3 -0.37 0.09 0.04 -0.04 2.39 2.11 2cg9Y1 GLN 14 HE21 -0.26 -0.08 0.09 -0.04 6.97 6.67 2cg9Y1 GLN 14 HE22 -0.46 0.03 0.09 -0.04 7.69 7.31 2cg9Y1 ARG 15 H 0.10 0.12 0.05 -0.55 8.46 8.18 2cg9Y1 ARG 15 HA -0.01 0.11 0.55 -0.75 4.34 4.24 2cg9Y1 ARG 15 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.79 2cg9Y1 ARG 15 HB3 -0.06 0.02 -0.02 -0.04 1.80 1.70 2cg9Y1 ARG 15 HG2 -0.59 0.25 -0.05 -0.04 1.67 1.24 2cg9Y1 ARG 15 HG3 -0.72 -0.02 -0.10 -0.04 1.67 0.79 2cg9Y1 ARG 15 HD2 -0.38 0.08 -0.16 -0.04 3.22 2.72 2cg9Y1 ARG 15 HD3 -0.12 -0.01 -0.12 -0.04 3.22 2.92 2cg9Y1 SER 16 H 0.03 0.13 0.16 -0.55 8.46 8.24 2cg9Y1 SER 16 HA 0.24 0.12 0.77 -0.75 4.49 4.87 2cg9Y1 SER 16 HB2 0.07 0.08 0.06 -0.04 3.95 4.13 2cg9Y1 SER 16 HB3 0.12 -0.01 0.15 -0.04 3.93 4.15 2cg9Y1 SER 17 H 0.12 0.72 0.38 -0.55 8.46 9.13 2cg9Y1 SER 17 HA 0.04 0.46 1.02 -0.75 4.49 5.26 2cg9Y1 SER 17 HB2 0.14 -0.03 -0.13 -0.04 3.95 3.89 2cg9Y1 SER 17 HB3 0.03 -0.28 0.04 -0.04 3.93 3.69 2cg9Y1 THR 18 H -0.01 0.05 0.08 -0.55 8.28 7.85 2cg9Y1 THR 18 HA -0.08 0.52 0.99 -0.75 4.39 5.06 2cg9Y1 THR 18 HB -0.03 -0.39 0.32 -0.04 4.32 4.18 2cg9Y1 THR 18 HG23 -0.08 -0.01 -0.02 -0.04 1.22 1.08 2cg9Y1 THR 19 H -0.10 0.19 0.14 -0.55 8.28 7.97 2cg9Y1 THR 19 HA -0.04 0.15 0.61 -0.75 4.39 4.36 2cg9Y1 THR 19 HB -0.06 0.03 -0.04 -0.04 4.32 4.20 2cg9Y1 THR 19 HG23 -0.00 -0.05 -0.04 -0.04 1.22 1.08 2cg9Y1 ASP 20 H -0.07 0.06 0.11 -0.55 8.40 7.95 2cg9Y1 ASP 20 HA 0.08 0.03 0.39 -0.75 4.63 4.38 2cg9Y1 ASP 20 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.69 2cg9Y1 ASP 20 HB3 -0.01 0.17 0.14 -0.04 2.70 2.97 2cg9Y1 PRO 21 HA -0.41 0.20 0.70 -0.51 4.44 4.42 2cg9Y1 PRO 21 HB2 -0.14 0.01 0.10 -0.04 2.28 2.21 2cg9Y1 PRO 21 HB3 -0.40 0.04 0.20 -0.04 2.02 1.82 2cg9Y1 PRO 21 HG2 -0.01 0.17 0.16 -0.04 2.03 2.31 2cg9Y1 PRO 21 HG3 -0.32 0.02 0.13 -0.04 2.03 1.82 2cg9Y1 PRO 21 HD2 0.06 0.14 0.17 -0.04 3.68 4.00 2cg9Y1 PRO 21 HD3 -0.04 -0.11 0.20 -0.04 3.65 3.65 2cg9Y1 GLU 22 H -0.51 0.41 0.25 -0.55 8.60 8.20 2cg9Y1 GLU 22 HA -0.29 0.08 0.55 -0.75 4.29 3.88 2cg9Y1 GLU 22 HB2 -1.21 -0.08 0.17 -0.04 2.09 0.93 2cg9Y1 GLU 22 HB3 -0.36 -0.11 0.24 -0.04 1.99 1.71 2cg9Y1 GLU 22 HG2 -0.41 0.17 -0.43 -0.04 2.34 1.63 2cg9Y1 GLU 22 HG3 -0.46 -0.02 -0.04 -0.04 2.34 1.78 2cg9Y1 ARG 23 H -0.23 0.14 0.16 -0.55 8.46 7.98 2cg9Y1 ARG 23 HA -0.09 0.13 0.57 -0.75 4.34 4.20 2cg9Y1 ARG 23 HB2 -0.04 -0.05 0.13 -0.04 1.90 1.90 2cg9Y1 ARG 23 HB3 -0.00 -0.06 0.19 -0.04 1.80 1.89 2cg9Y1 ARG 23 HG2 -0.02 0.13 0.07 -0.04 1.67 1.81 2cg9Y1 ARG 23 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 2cg9Y1 ARG 23 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 2cg9Y1 ARG 23 HD3 0.02 -0.00 -0.30 -0.04 3.22 2.90 2cg9Y1 ASN 24 H -0.01 0.04 0.10 -0.55 8.53 8.11 2cg9Y1 ASN 24 HA 0.01 0.25 0.87 -0.75 4.76 5.13 2cg9Y1 ASN 24 HB2 0.08 0.01 0.16 -0.04 2.88 3.08 2cg9Y1 ASN 24 HB3 0.05 0.08 -0.03 -0.04 2.79 2.84 2cg9Y1 ASN 24 HD21 0.26 0.06 0.03 -0.04 7.03 7.33 2cg9Y1 ASN 24 HD22 0.12 -0.27 0.20 -0.04 7.74 7.74 2cg9Y1 TYR 25 H -0.32 0.07 -0.09 -0.55 8.29 7.41 2cg9Y1 TYR 25 HA -0.08 0.20 0.98 -0.75 4.56 4.90 2cg9Y1 TYR 25 HB2 -0.06 0.14 -0.11 -0.04 3.06 2.99 2cg9Y1 TYR 25 HB3 -0.04 0.01 -0.41 -0.04 2.98 2.50 2cg9Y1 TYR 25 HD2 -0.07 -0.05 -0.27 -0.04 7.15 6.72 2cg9Y1 TYR 25 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.71 2cg9Y1 VAL 26 H 0.08 0.80 0.33 -0.55 8.24 8.89 2cg9Y1 VAL 26 HA -0.23 0.17 0.64 -0.75 4.13 3.96 2cg9Y1 VAL 26 HB -0.18 0.03 0.03 -0.04 2.12 1.96 2cg9Y1 VAL 26 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 2cg9Y1 VAL 26 HG23 -1.08 -0.03 -0.17 -0.04 0.95 -0.37 2cg9Y1 LEU 27 H -0.02 0.27 0.10 -0.55 8.37 8.17 2cg9Y1 LEU 27 HA -0.07 0.17 1.04 -0.75 4.35 4.74 2cg9Y1 LEU 27 HB2 -0.02 0.09 0.15 -0.04 1.64 1.83 2cg9Y1 LEU 27 HB3 0.07 -0.08 -0.01 -0.04 1.64 1.58 2cg9Y1 LEU 27 HG 0.01 0.02 -0.09 -0.04 1.64 1.54 2cg9Y1 LEU 27 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.82 2cg9Y1 LEU 27 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.97 2cg9Y1 ILE 28 H -0.03 0.73 0.34 -0.55 8.25 8.75 2cg9Y1 ILE 28 HA 0.01 0.35 1.08 -0.75 4.18 4.87 2cg9Y1 ILE 28 HB 0.12 -0.07 -0.12 -0.04 1.89 1.78 2cg9Y1 ILE 28 HG12 0.06 -0.05 -0.12 -0.04 1.49 1.34 2cg9Y1 ILE 28 HG13 0.07 0.27 -0.54 -0.04 1.21 0.97 2cg9Y1 ILE 28 HG23 0.09 -0.02 -0.32 -0.04 0.93 0.64 2cg9Y1 ILE 28 HD13 0.27 -0.03 -0.26 -0.04 0.88 0.82 2cg9Y1 THR 29 H -0.02 0.25 0.21 -0.55 8.28 8.17 2cg9Y1 THR 29 HA -0.00 0.21 0.97 -0.75 4.39 4.82 2cg9Y1 THR 29 HB -0.14 -0.01 0.16 -0.04 4.32 4.28 2cg9Y1 THR 29 HG23 -0.53 0.05 -0.08 -0.04 1.22 0.62 2cg9Y1 VAL 30 H 0.15 0.77 0.26 -0.55 8.24 8.86 2cg9Y1 VAL 30 HA 0.06 0.27 0.68 -0.75 4.13 4.38 2cg9Y1 VAL 30 HB 0.13 -0.23 0.20 -0.04 2.12 2.18 2cg9Y1 VAL 30 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 2cg9Y1 VAL 30 HG23 0.12 0.10 -0.10 -0.04 0.95 1.03 2cg9Y1 SER 31 H 0.01 0.04 0.02 -0.55 8.46 7.99 2cg9Y1 SER 31 HA 0.14 0.04 0.20 -0.75 4.49 4.12 2cg9Y1 SER 31 HB2 0.10 -0.01 0.15 -0.04 3.95 4.15 2cg9Y1 SER 31 HB3 0.06 0.42 0.14 -0.04 3.93 4.51 2cg9Y1 ILE 32 H 0.03 0.27 0.00 -0.55 8.25 8.01 2cg9Y1 ILE 32 HA -0.06 0.08 0.10 -0.75 4.18 3.55 2cg9Y1 ILE 32 HB -0.47 -0.01 -0.13 -0.04 1.89 1.24 2cg9Y1 ILE 32 HG12 -0.22 0.09 0.17 -0.04 1.49 1.49 2cg9Y1 ILE 32 HG13 -0.76 0.01 0.01 -0.04 1.21 0.43 2cg9Y1 ILE 32 HG23 -0.07 0.04 -0.34 -0.04 0.93 0.52 2cg9Y1 ILE 32 HD13 0.13 -0.11 0.08 -0.04 0.88 0.94 2cg9Y1 ALA 33 H 0.02 0.17 0.08 -0.55 8.40 8.12 2cg9Y1 ALA 33 HA -0.01 0.05 0.73 -0.75 4.34 4.36 2cg9Y1 ALA 33 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2cg9Y1 ASP 34 H -0.01 0.35 0.30 -0.55 8.40 8.49 2cg9Y1 ASP 34 HA 0.01 0.10 0.38 -0.75 4.63 4.37 2cg9Y1 ASP 34 HB2 0.01 0.07 -0.09 -0.04 2.71 2.66 2cg9Y1 ASP 34 HB3 0.01 0.00 0.11 -0.04 2.70 2.78 2cg9Y1 CYS 35 H 0.04 0.08 -0.19 -0.55 8.50 7.89 2cg9Y1 CYS 35 HA 0.07 0.08 0.71 -0.75 4.58 4.69 2cg9Y1 CYS 35 HB2 0.09 0.10 -0.27 -0.04 2.97 2.85 2cg9Y1 CYS 35 HB3 0.05 -0.04 -0.23 -0.04 2.97 2.72 2cg9Y1 ASP 36 H 0.07 0.77 0.35 -0.55 8.40 9.05 2cg9Y1 ASP 36 HA 0.07 0.15 0.92 -0.75 4.63 5.02 2cg9Y1 ASP 36 HB2 0.04 0.03 -0.07 -0.04 2.71 2.67 2cg9Y1 ASP 36 HB3 0.05 0.01 -0.03 -0.04 2.70 2.69 2cg9Y1 ALA 37 H 0.07 0.10 0.10 -0.55 8.40 8.12 2cg9Y1 ALA 37 HA 0.08 0.05 0.34 -0.75 4.34 4.06 2cg9Y1 ALA 37 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 2cg9Y1 PRO 38 HA 0.06 0.02 0.51 -0.51 4.44 4.52 2cg9Y1 PRO 38 HB2 0.38 0.02 -0.01 -0.04 2.28 2.62 2cg9Y1 PRO 38 HB3 0.58 0.03 -0.06 -0.04 2.02 2.53 2cg9Y1 PRO 38 HG2 0.28 0.05 -0.01 -0.04 2.03 2.31 2cg9Y1 PRO 38 HG3 0.27 0.09 -0.13 -0.04 2.03 2.22 2cg9Y1 PRO 38 HD2 0.15 0.11 0.14 -0.04 3.68 4.04 2cg9Y1 PRO 38 HD3 0.12 0.00 0.10 -0.04 3.65 3.84 2cg9Y1 GLU 39 H -0.02 0.03 0.14 -0.55 8.60 8.20 2cg9Y1 GLU 39 HA 0.01 0.11 0.47 -0.75 4.29 4.13 2cg9Y1 GLU 39 HB2 0.00 -0.58 0.26 -0.04 2.09 1.73 2cg9Y1 GLU 39 HB3 -0.00 0.10 0.03 -0.04 1.99 2.08 2cg9Y1 GLU 39 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2cg9Y1 GLU 39 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 2cg9Y1 LEU 40 H -0.02 0.20 0.23 -0.55 8.37 8.22 2cg9Y1 LEU 40 HA -0.15 0.04 0.42 -0.75 4.35 3.91 2cg9Y1 LEU 40 HB2 -0.22 0.00 0.05 -0.04 1.64 1.43 2cg9Y1 LEU 40 HB3 -0.17 0.06 0.12 -0.04 1.64 1.61 2cg9Y1 LEU 40 HG -0.01 -0.03 -0.07 -0.04 1.64 1.50 2cg9Y1 LEU 40 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 2cg9Y1 LEU 40 HD23 0.02 -0.00 0.10 -0.04 0.89 0.97 2cg9Y1 THR 41 H -0.03 0.22 0.16 -0.55 8.28 8.07 2cg9Y1 THR 41 HA 0.02 0.06 0.47 -0.75 4.39 4.19 2cg9Y1 THR 41 HB 0.06 -0.20 0.25 -0.04 4.32 4.38 2cg9Y1 THR 41 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 2cg9Y1 ILE 42 H 0.04 0.18 -0.03 -0.55 8.25 7.90 2cg9Y1 ILE 42 HA 0.05 0.23 0.78 -0.75 4.18 4.48 2cg9Y1 ILE 42 HB 0.07 0.00 0.23 -0.04 1.89 2.15 2cg9Y1 ILE 42 HG12 0.04 -0.08 -0.00 -0.04 1.49 1.41 2cg9Y1 ILE 42 HG13 0.09 0.11 0.03 -0.04 1.21 1.39 2cg9Y1 ILE 42 HG23 0.12 0.03 -0.01 -0.04 0.93 1.03 2cg9Y1 ILE 42 HD13 0.08 -0.00 -0.17 -0.04 0.88 0.74 2cg9Y1 LYS 43 H 0.07 0.30 -0.15 -0.55 8.42 8.08 2cg9Y1 LYS 43 HA 0.08 0.11 0.56 -0.75 4.32 4.32 2cg9Y1 LYS 43 HB2 0.24 0.00 0.09 -0.04 1.87 2.16 2cg9Y1 LYS 43 HB3 0.27 -0.07 0.05 -0.04 1.79 1.99 2cg9Y1 LYS 43 HG2 0.10 0.03 -0.07 -0.04 1.46 1.48 2cg9Y1 LYS 43 HG3 0.14 0.02 -0.16 -0.04 1.46 1.42 2cg9Y1 LYS 43 HD2 0.30 -0.05 -0.06 -0.04 1.69 1.84 2cg9Y1 LYS 43 HD3 0.09 0.02 -0.05 -0.04 1.68 1.70 2cg9Y1 LYS 43 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2cg9Y1 LYS 43 HE3 0.18 -0.01 -0.15 -0.04 2.99 2.98 2cg9Y1 PRO 44 HA -0.00 0.08 0.38 -0.51 4.44 4.39 2cg9Y1 PRO 44 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 2cg9Y1 PRO 44 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 2cg9Y1 PRO 44 HG2 0.04 0.02 0.09 -0.04 2.03 2.15 2cg9Y1 PRO 44 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 2cg9Y1 PRO 44 HD2 0.08 0.03 0.25 -0.04 3.68 4.01 2cg9Y1 PRO 44 HD3 0.05 0.26 0.25 -0.04 3.65 4.17 2cg9Y1 SER 45 H -0.07 -0.01 -0.28 -0.55 8.46 7.55 2cg9Y1 SER 45 HA -0.18 0.26 0.90 -0.75 4.49 4.71 2cg9Y1 SER 45 HB2 -0.23 -0.02 -0.14 -0.04 3.95 3.52 2cg9Y1 SER 45 HB3 -0.64 -0.03 -0.04 -0.04 3.93 3.18 2cg9Y1 TYR 46 H 0.01 0.16 -0.19 -0.55 8.29 7.72 2cg9Y1 TYR 46 HA -0.12 0.35 1.13 -0.75 4.56 5.16 2cg9Y1 TYR 46 HB2 0.08 -0.09 -0.04 -0.04 3.06 2.97 2cg9Y1 TYR 46 HB3 -0.01 0.03 -0.01 -0.04 2.98 2.94 2cg9Y1 TYR 46 HD2 0.00 -0.02 -0.13 -0.04 7.15 6.96 2cg9Y1 TYR 46 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.81 2cg9Y1 ILE 47 H -0.12 0.41 0.31 -0.55 8.25 8.29 2cg9Y1 ILE 47 HA 0.02 0.32 0.89 -0.75 4.18 4.66 2cg9Y1 ILE 47 HB -0.04 -0.04 -0.00 -0.04 1.89 1.77 2cg9Y1 ILE 47 HG12 -0.15 0.03 -0.37 -0.04 1.49 0.96 2cg9Y1 ILE 47 HG13 -0.06 -0.05 -0.15 -0.04 1.21 0.91 2cg9Y1 ILE 47 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 2cg9Y1 ILE 47 HD13 0.01 0.04 0.11 -0.04 0.88 0.99 2cg9Y1 GLU 48 H 0.04 0.45 0.29 -0.55 8.60 8.84 2cg9Y1 GLU 48 HA 0.10 0.47 1.06 -0.75 4.29 5.16 2cg9Y1 GLU 48 HB2 0.34 -0.06 -0.17 -0.04 2.09 2.15 2cg9Y1 GLU 48 HB3 0.10 -0.05 0.02 -0.04 1.99 2.02 2cg9Y1 GLU 48 HG2 0.06 0.01 -0.16 -0.04 2.34 2.21 2cg9Y1 GLU 48 HG3 0.13 0.01 -0.01 -0.04 2.34 2.43 2cg9Y1 LEU 49 H 0.03 0.58 0.36 -0.55 8.37 8.80 2cg9Y1 LEU 49 HA -0.04 0.35 0.75 -0.75 4.35 4.65 2cg9Y1 LEU 49 HB2 -0.15 0.08 -0.22 -0.04 1.64 1.31 2cg9Y1 LEU 49 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.46 2cg9Y1 LEU 49 HG -0.14 -0.26 0.04 -0.04 1.64 1.24 2cg9Y1 LEU 49 HD13 -0.50 0.08 -0.14 -0.04 0.93 0.33 2cg9Y1 LEU 49 HD23 -0.31 0.01 -0.12 -0.04 0.89 0.42 2cg9Y1 LYS 50 H -0.00 0.09 0.21 -0.55 8.42 8.17 2cg9Y1 LYS 50 HA 0.08 0.33 1.16 -0.75 4.32 5.14 2cg9Y1 LYS 50 HB2 0.05 -0.07 -0.05 -0.04 1.87 1.75 2cg9Y1 LYS 50 HB3 0.05 -0.01 0.13 -0.04 1.79 1.91 2cg9Y1 LYS 50 HG2 0.09 0.03 0.11 -0.04 1.46 1.64 2cg9Y1 LYS 50 HG3 0.09 0.01 0.02 -0.04 1.46 1.54 2cg9Y1 LYS 50 HD2 0.04 -0.02 0.01 -0.04 1.69 1.67 2cg9Y1 LYS 50 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2cg9Y1 LYS 50 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 2cg9Y1 LYS 50 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2cg9Y1 ALA 51 H 0.02 -0.04 -0.04 -0.55 8.40 7.79 2cg9Y1 ALA 51 HA 0.08 0.27 0.53 -0.75 4.34 4.47 2cg9Y1 ALA 51 HB3 0.04 -0.07 -0.02 -0.04 1.41 1.32 2cg9Y1 GLN 52 H 0.11 0.29 0.35 -0.55 8.47 8.67 2cg9Y1 GLN 52 HA 0.20 0.05 0.98 -0.75 4.36 4.84 2cg9Y1 GLN 52 HB2 -0.02 0.05 0.00 -0.04 2.15 2.15 2cg9Y1 GLN 52 HB3 0.19 -0.03 0.14 -0.04 2.02 2.27 2cg9Y1 GLN 52 HG2 0.08 -0.01 0.10 -0.04 2.40 2.53 2cg9Y1 GLN 52 HG3 0.10 -0.04 -0.01 -0.04 2.39 2.40 2cg9Y1 GLN 52 HE21 0.11 -0.00 0.07 -0.04 6.97 7.11 2cg9Y1 GLN 52 HE22 0.22 -0.04 0.04 -0.04 7.69 7.87 2cg9Y1 SER 53 H 0.17 0.50 0.29 -0.55 8.46 8.87 2cg9Y1 SER 53 HA 0.08 0.06 0.86 -0.75 4.49 4.74 2cg9Y1 SER 53 HB2 0.10 0.37 0.01 -0.04 3.95 4.38 2cg9Y1 SER 53 HB3 0.18 -0.10 -0.03 -0.04 3.93 3.94 2cg9Y1 LYS 54 H 0.03 0.72 0.19 -0.55 8.42 8.80 2cg9Y1 VAL 62 HA -0.26 0.05 -0.02 -0.75 4.13 3.15 2cg9Y1 VAL 62 HB -0.22 -0.05 -0.02 -0.04 2.12 1.79 2cg9Y1 VAL 62 HG13 -0.26 0.02 -0.04 -0.04 0.97 0.65 2cg9Y1 VAL 62 HG23 -0.08 -0.02 0.11 -0.04 0.95 0.92 2cg9Y1 HIS 63 H -0.19 0.26 0.02 -0.55 8.41 7.94 2cg9Y1 HIS 63 HA -0.20 0.15 0.66 -0.75 4.63 4.49 2cg9Y1 HIS 63 HB2 -0.10 -0.07 0.05 -0.04 3.26 3.10 2cg9Y1 HIS 63 HB3 -0.42 0.00 0.02 -0.04 3.20 2.76 2cg9Y1 HIS 63 HD2 0.10 -0.05 -0.06 -0.04 6.97 6.92 2cg9Y1 HIS 63 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2cg9Y1 HIS 64 H -0.01 0.21 0.10 -0.55 8.41 8.16 2cg9Y1 HIS 64 HA 0.06 0.06 0.80 -0.75 4.63 4.79 2cg9Y1 HIS 64 HB2 0.04 0.01 0.13 -0.04 3.26 3.40 2cg9Y1 HIS 64 HB3 0.05 0.08 0.00 -0.04 3.20 3.29 2cg9Y1 HIS 64 HD2 0.03 0.02 -0.01 -0.04 6.97 6.97 2cg9Y1 HIS 64 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2cg9Y1 TYR 65 H 0.26 0.35 0.05 -0.55 8.29 8.40 2cg9Y1 TYR 65 HA 0.06 0.26 0.77 -0.75 4.56 4.90 2cg9Y1 TYR 65 HB2 0.04 0.32 0.09 -0.04 3.06 3.47 2cg9Y1 TYR 65 HB3 0.01 -0.11 -0.11 -0.04 2.98 2.73 2cg9Y1 TYR 65 HD2 0.03 -0.01 -0.22 -0.04 7.15 6.90 2cg9Y1 TYR 65 HE2 0.05 0.02 -0.12 -0.04 6.85 6.76 2cg9Y1 GLN 66 H 0.10 0.63 0.26 -0.55 8.47 8.92 2cg9Y1 GLN 66 HA 0.09 0.34 0.94 -0.75 4.36 4.97 2cg9Y1 GLN 66 HB2 0.09 -0.08 0.04 -0.04 2.15 2.16 2cg9Y1 GLN 66 HB3 0.12 0.01 -0.02 -0.04 2.02 2.09 2cg9Y1 GLN 66 HG2 0.11 0.14 -0.02 -0.04 2.40 2.59 2cg9Y1 GLN 66 HG3 0.10 -0.05 -0.12 -0.04 2.39 2.28 2cg9Y1 GLN 66 HE21 0.21 -0.03 -0.08 -0.04 6.97 7.04 2cg9Y1 GLN 66 HE22 0.19 0.01 -0.24 -0.04 7.69 7.61 2cg9Y1 LEU 67 H 0.05 0.42 0.31 -0.55 8.37 8.60 2cg9Y1 LEU 67 HA 0.01 0.12 0.84 -0.75 4.35 4.56 2cg9Y1 LEU 67 HB2 -0.01 0.07 -0.19 -0.04 1.64 1.47 2cg9Y1 LEU 67 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.54 2cg9Y1 LEU 67 HG 0.05 -0.02 -0.49 -0.04 1.64 1.13 2cg9Y1 LEU 67 HD13 0.09 0.00 -0.08 -0.04 0.93 0.91 2cg9Y1 LEU 67 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.65 2cg9Y1 HIS 68 H 0.12 0.28 0.20 -0.55 8.41 8.47 2cg9Y1 HIS 68 HA 0.05 0.46 0.99 -0.75 4.63 5.37 2cg9Y1 HIS 68 HB2 0.02 -0.00 -0.04 -0.04 3.26 3.20 2cg9Y1 HIS 68 HB3 0.03 -0.03 0.05 -0.04 3.20 3.21 2cg9Y1 HIS 68 HD2 0.04 -0.04 -0.20 -0.04 6.97 6.73 2cg9Y1 HIS 68 HE1 -0.22 -0.05 -0.13 -0.04 7.75 7.31 2cg9Y1 ILE 69 H -0.43 0.58 0.31 -0.55 8.25 8.16 2cg9Y1 ILE 69 HA -0.06 0.09 0.65 -0.75 4.18 4.10 2cg9Y1 ILE 69 HB -0.07 0.08 -0.23 -0.04 1.89 1.63 2cg9Y1 ILE 69 HG12 -0.00 -0.01 -0.36 -0.04 1.49 1.07 2cg9Y1 ILE 69 HG13 -0.06 -0.04 0.00 -0.04 1.21 1.06 2cg9Y1 ILE 69 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.82 2cg9Y1 ILE 69 HD13 0.02 0.00 -0.21 -0.04 0.88 0.65 2cg9Y1 ASP 70 H 0.02 0.10 0.11 -0.55 8.40 8.09 2cg9Y1 ASP 70 HA 0.03 0.14 0.77 -0.75 4.63 4.81 2cg9Y1 ASP 70 HB2 0.06 -0.17 0.15 -0.04 2.71 2.71 2cg9Y1 ASP 70 HB3 0.01 0.16 0.04 -0.04 2.70 2.87 2cg9Y1 LEU 71 H -0.23 0.81 0.37 -0.55 8.37 8.77 2cg9Y1 LEU 71 HA 0.02 0.14 0.48 -0.75 4.35 4.24 2cg9Y1 LEU 71 HB2 -0.16 0.14 0.17 -0.04 1.64 1.76 2cg9Y1 LEU 71 HB3 -0.04 0.00 0.12 -0.04 1.64 1.68 2cg9Y1 LEU 71 HG -0.02 0.01 -0.08 -0.04 1.64 1.51 2cg9Y1 LEU 71 HD13 0.25 -0.02 -0.05 -0.04 0.93 1.07 2cg9Y1 LEU 71 HD23 -0.11 -0.03 -0.43 -0.04 0.89 0.28 2cg9Y1 TYR 72 H 0.02 0.15 0.20 -0.55 8.29 8.11 2cg9Y1 TYR 72 HA -0.27 0.11 0.51 -0.75 4.56 4.17 2cg9Y1 TYR 72 HB2 -0.18 0.14 -0.26 -0.04 3.06 2.72 2cg9Y1 TYR 72 HB3 -1.09 -0.12 0.08 -0.04 2.98 1.81 2cg9Y1 TYR 72 HD2 -0.84 0.04 -0.16 -0.04 7.15 6.15 2cg9Y1 TYR 72 HE2 -0.25 -0.03 -0.04 -0.04 6.85 6.48 2cg9Y1 LYS 73 H -0.64 0.08 0.03 -0.55 8.42 7.34 2cg9Y1 LYS 73 HA -0.38 0.20 0.60 -0.75 4.32 3.98 2cg9Y1 LYS 73 HB2 -0.88 -0.06 -0.09 -0.04 1.87 0.81 2cg9Y1 LYS 73 HB3 -0.14 -0.03 0.09 -0.04 1.79 1.66 2cg9Y1 LYS 73 HG2 -0.34 0.03 0.08 -0.04 1.46 1.19 2cg9Y1 LYS 73 HG3 -0.60 0.10 -0.32 -0.04 1.46 0.60 2cg9Y1 LYS 73 HD2 -0.37 -0.06 -0.11 -0.04 1.69 1.11 2cg9Y1 LYS 73 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 2cg9Y1 LYS 73 HE2 -0.12 0.03 -0.01 -0.04 2.99 2.85 2cg9Y1 LYS 73 HE3 0.05 0.04 -0.05 -0.04 2.99 2.98 2cg9Y1 GLU 74 H -0.08 0.12 0.11 -0.55 8.60 8.19 2cg9Y1 GLU 74 HA -0.05 0.17 0.73 -0.75 4.29 4.39 2cg9Y1 GLU 74 HB2 -0.06 -0.05 0.07 -0.04 2.09 2.01 2cg9Y1 GLU 74 HB3 -0.01 -0.05 0.19 -0.04 1.99 2.07 2cg9Y1 GLU 74 HG2 -0.01 -0.10 0.02 -0.04 2.34 2.21 2cg9Y1 GLU 74 HG3 0.01 0.26 -0.10 -0.04 2.34 2.47 2cg9Y1 ILE 75 H 0.02 0.33 0.22 -0.55 8.25 8.27 2cg9Y1 ILE 75 HA 0.15 0.10 0.51 -0.75 4.18 4.19 2cg9Y1 ILE 75 HB 0.00 -0.12 0.04 -0.04 1.89 1.78 2cg9Y1 ILE 75 HG12 -0.08 0.12 -0.01 -0.04 1.49 1.48 2cg9Y1 ILE 75 HG13 -0.02 -0.04 -0.14 -0.04 1.21 0.98 2cg9Y1 ILE 75 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.76 2cg9Y1 ILE 75 HD13 -0.17 -0.01 -0.27 -0.04 0.88 0.39 2cg9Y1 ILE 76 H 0.10 0.21 0.07 -0.55 8.25 8.09 2cg9Y1 ILE 76 HA 0.05 0.22 0.70 -0.75 4.18 4.41 2cg9Y1 ILE 76 HB 0.08 -0.08 0.26 -0.04 1.89 2.11 2cg9Y1 ILE 76 HG12 0.06 0.04 -0.06 -0.04 1.49 1.49 2cg9Y1 ILE 76 HG13 0.08 0.24 -0.34 -0.04 1.21 1.15 2cg9Y1 ILE 76 HG23 0.05 -0.08 0.07 -0.04 0.93 0.93 2cg9Y1 ILE 76 HD13 0.06 -0.01 0.03 -0.04 0.88 0.91 2cg9Y1 PRO 77 HA 0.09 0.08 0.34 -0.51 4.44 4.44 2cg9Y1 PRO 77 HB2 0.05 -0.03 -0.04 -0.04 2.28 2.22 2cg9Y1 PRO 77 HB3 0.05 0.22 0.09 -0.04 2.02 2.33 2cg9Y1 PRO 77 HG2 0.03 -0.02 0.01 -0.04 2.03 2.00 2cg9Y1 PRO 77 HG3 0.02 0.11 -0.26 -0.04 2.03 1.86 2cg9Y1 PRO 77 HD2 0.03 0.08 0.08 -0.04 3.68 3.83 2cg9Y1 PRO 77 HD3 0.02 0.21 -0.27 -0.04 3.65 3.57 2cg9Y1 GLU 78 H 0.06 -0.05 -0.73 -0.55 8.60 7.34 2cg9Y1 GLU 78 HA 0.05 0.10 0.50 -0.75 4.29 4.19 2cg9Y1 GLU 78 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 2cg9Y1 GLU 78 HB3 0.04 -0.03 0.08 -0.04 1.99 2.05 2cg9Y1 GLU 78 HG2 0.03 0.01 0.04 -0.04 2.34 2.39 2cg9Y1 GLU 78 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2cg9Y1 LYS 79 H 0.06 0.13 -0.01 -0.55 8.42 8.05 2cg9Y1 LYS 79 HA 0.04 0.19 0.83 -0.75 4.32 4.62 2cg9Y1 LYS 79 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 2cg9Y1 LYS 79 HB3 0.03 -0.03 0.27 -0.04 1.79 2.02 2cg9Y1 LYS 79 HG2 0.01 0.03 -0.01 -0.04 1.46 1.46 2cg9Y1 LYS 79 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2cg9Y1 LYS 79 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2cg9Y1 LYS 79 HD3 -0.00 0.06 -0.16 -0.04 1.68 1.54 2cg9Y1 LYS 79 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2cg9Y1 LYS 79 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2cg9Y1 THR 80 H 0.07 0.41 -0.04 -0.55 8.28 8.17 2cg9Y1 THR 80 HA 0.02 0.12 0.96 -0.75 4.39 4.74 2cg9Y1 THR 80 HB 0.27 -0.03 0.07 -0.04 4.32 4.59 2cg9Y1 THR 80 HG23 0.18 -0.03 -0.17 -0.04 1.22 1.16 2cg9Y1 MET 81 H -0.06 0.24 0.20 -0.55 8.47 8.31 2cg9Y1 MET 81 HA 0.02 0.19 1.03 -0.75 4.52 5.01 2cg9Y1 MET 81 HB2 -0.08 0.04 -0.00 -0.04 2.15 2.07 2cg9Y1 MET 81 HB3 -0.05 0.01 -0.05 -0.04 2.03 1.90 2cg9Y1 MET 81 HG2 -0.08 -0.00 -0.05 -0.04 2.63 2.46 2cg9Y1 MET 81 HG3 -0.10 -0.03 0.09 -0.04 2.56 2.48 2cg9Y1 MET 81 HE3 -0.10 -0.00 -0.10 -0.04 2.10 1.86 2cg9Y1 HIS 82 H -0.05 0.23 0.19 -0.55 8.41 8.24 2cg9Y1 HIS 82 HA 0.00 0.22 1.02 -0.75 4.63 5.12 2cg9Y1 HIS 82 HB2 0.44 0.07 0.08 -0.04 3.26 3.81 2cg9Y1 HIS 82 HB3 0.18 -0.03 -0.01 -0.04 3.20 3.31 2cg9Y1 HIS 82 HD2 0.09 0.05 0.06 -0.04 6.97 7.12 2cg9Y1 HIS 82 HE1 0.13 0.01 0.00 -0.04 7.75 7.85 2cg9Y1 LYS 83 H -0.24 0.56 0.27 -0.55 8.42 8.46 2cg9Y1 LYS 83 HA -0.30 0.12 0.60 -0.75 4.32 3.98 2cg9Y1 LYS 83 HB2 -0.17 0.01 0.15 -0.04 1.87 1.81 2cg9Y1 LYS 83 HB3 -0.18 0.03 -0.15 -0.04 1.79 1.45 2cg9Y1 LYS 83 HG2 -0.14 -0.03 -0.17 -0.04 1.46 1.08 2cg9Y1 LYS 83 HG3 -0.16 -0.01 -0.36 -0.04 1.46 0.90 2cg9Y1 LYS 83 HD2 -0.10 0.05 -0.07 -0.04 1.69 1.54 2cg9Y1 LYS 83 HD3 -0.10 -0.02 -0.11 -0.04 1.68 1.40 2cg9Y1 LYS 83 HE2 -0.07 -0.03 -0.14 -0.04 2.99 2.70 2cg9Y1 LYS 83 HE3 -0.06 0.03 -0.13 -0.04 2.99 2.79 2cg9Y1 VAL 84 H -0.23 0.23 0.19 -0.55 8.24 7.88 2cg9Y1 VAL 84 HA -0.35 0.07 1.01 -0.75 4.13 4.10 2cg9Y1 VAL 84 HB -0.18 -0.00 0.01 -0.04 2.12 1.90 2cg9Y1 VAL 84 HG13 -0.09 0.00 0.05 -0.04 0.97 0.90 2cg9Y1 VAL 84 HG23 -0.05 0.02 -0.20 -0.04 0.95 0.69 2cg9Y1 ALA 85 H -0.08 0.43 0.24 -0.55 8.40 8.44 2cg9Y1 ALA 85 HA -0.08 0.15 0.90 -0.75 4.34 4.56 2cg9Y1 ALA 85 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 2cg9Y1 ASN 86 H -0.18 0.29 0.05 -0.55 8.53 8.15 2cg9Y1 ASN 86 HA -0.10 0.07 0.63 -0.75 4.76 4.60 2cg9Y1 ASN 86 HB2 -0.16 -0.06 0.05 -0.04 2.88 2.67 2cg9Y1 ASN 86 HB3 -0.13 0.15 -0.04 -0.04 2.79 2.73 2cg9Y1 ASN 86 HD21 -0.22 0.01 -0.10 -0.04 7.03 6.68 2cg9Y1 ASN 86 HD22 -0.14 0.02 -0.10 -0.04 7.74 7.49 2cg9Y1 GLY 87 H -0.33 0.11 0.01 -0.55 8.43 7.68 2cg9Y1 GLY 87 HA2 -0.07 0.26 0.67 -0.51 4.01 4.35 2cg9Y1 GLY 87 HA3 -0.08 -0.01 0.22 -0.51 4.01 3.63 2cg9Y1 TYR 90 HA 0.03 -0.28 0.10 -0.75 4.56 3.66 2cg9Y1 TYR 90 HB2 0.04 0.04 -0.20 -0.04 3.06 2.90 2cg9Y1 TYR 90 HB3 0.02 0.06 0.06 -0.04 2.98 3.07 2cg9Y1 TYR 90 HD2 0.01 -0.00 -0.09 -0.04 7.15 7.02 2cg9Y1 TYR 90 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 2cg9Y1 PHE 91 H 0.29 0.00 0.07 -0.55 8.34 8.16 2cg9Y1 PHE 91 HA 0.08 0.07 0.82 -0.75 4.62 4.83 2cg9Y1 PHE 91 HB2 0.05 -0.02 0.06 -0.04 3.15 3.19 2cg9Y1 PHE 91 HB3 0.06 -0.07 0.07 -0.04 3.06 3.07 2cg9Y1 PHE 91 HD2 0.06 -0.04 -0.28 -0.04 7.28 6.97 2cg9Y1 PHE 91 HE2 0.12 -0.03 -0.10 -0.04 7.38 7.33 2cg9Y1 PHE 91 HZ 0.28 -0.03 -0.16 -0.04 7.32 7.38 2cg9Y1 LEU 92 H -0.28 0.49 0.38 -0.55 8.37 8.41 2cg9Y1 LEU 92 HA 0.11 0.33 1.13 -0.75 4.35 5.16 2cg9Y1 LEU 92 HB2 0.06 -0.02 -0.06 -0.04 1.64 1.59 2cg9Y1 LEU 92 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2cg9Y1 LEU 92 HG -0.03 0.07 -0.11 -0.04 1.64 1.52 2cg9Y1 LEU 92 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 2cg9Y1 LEU 92 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 2cg9Y1 LYS 93 H 0.04 0.53 0.41 -0.55 8.42 8.85 2cg9Y1 LYS 93 HA 0.01 0.21 0.81 -0.75 4.32 4.59 2cg9Y1 LYS 93 HB2 0.27 -0.01 -0.22 -0.04 1.87 1.86 2cg9Y1 LYS 93 HB3 0.03 -0.04 -0.06 -0.04 1.79 1.69 2cg9Y1 LYS 93 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 2cg9Y1 LYS 93 HG3 0.23 0.04 0.14 -0.04 1.46 1.83 2cg9Y1 LYS 93 HD2 0.30 -0.01 -0.11 -0.04 1.69 1.83 2cg9Y1 LYS 93 HD3 0.23 -0.02 -0.13 -0.04 1.68 1.73 2cg9Y1 LYS 93 HE2 0.31 0.03 -0.10 -0.04 2.99 3.18 2cg9Y1 LYS 93 HE3 0.21 0.00 -0.09 -0.04 2.99 3.07 2cg9Y1 LEU 94 H -0.48 0.38 0.24 -0.55 8.37 7.97 2cg9Y1 LEU 94 HA -0.39 0.17 0.89 -0.75 4.35 4.26 2cg9Y1 LEU 94 HB2 -0.15 0.02 0.02 -0.04 1.64 1.50 2cg9Y1 LEU 94 HB3 -0.19 0.01 -0.07 -0.04 1.64 1.35 2cg9Y1 LEU 94 HG -0.18 0.02 -0.18 -0.04 1.64 1.26 2cg9Y1 LEU 94 HD13 -0.31 -0.01 -0.10 -0.04 0.93 0.47 2cg9Y1 LEU 94 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 2cg9Y1 TYR 95 H -0.05 0.66 0.35 -0.55 8.29 8.70 2cg9Y1 TYR 95 HA 0.02 0.17 0.76 -0.75 4.56 4.76 2cg9Y1 TYR 95 HB2 0.04 -0.01 -0.12 -0.04 3.06 2.93 2cg9Y1 TYR 95 HB3 0.05 0.06 0.05 -0.04 2.98 3.09 2cg9Y1 TYR 95 HD2 0.03 0.05 -0.10 -0.04 7.15 7.09 2cg9Y1 TYR 95 HE2 0.05 -0.00 -0.22 -0.04 6.85 6.64 2cg9Y1 LYS 96 H 0.13 0.26 0.25 -0.55 8.42 8.51 2cg9Y1 LYS 96 HA 0.14 0.16 0.88 -0.75 4.32 4.74 2cg9Y1 LYS 96 HB2 0.06 -0.03 0.19 -0.04 1.87 2.05 2cg9Y1 LYS 96 HB3 0.08 0.00 0.16 -0.04 1.79 1.99 2cg9Y1 LYS 96 HG2 0.07 0.03 0.13 -0.04 1.46 1.65 2cg9Y1 LYS 96 HG3 0.09 0.02 0.15 -0.04 1.46 1.68 2cg9Y1 LYS 96 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 2cg9Y1 LYS 96 HD3 0.04 -0.00 0.06 -0.04 1.68 1.73 2cg9Y1 LYS 96 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 2cg9Y1 LYS 96 HE3 0.04 0.02 0.03 -0.04 2.99 3.05 2cg9Y1 LYS 97 H 0.09 0.51 0.22 -0.55 8.42 8.68 2cg9Y1 LYS 97 HA 0.20 0.16 0.47 -0.75 4.32 4.40 2cg9Y1 LYS 97 HB2 0.12 -0.04 -0.01 -0.04 1.87 1.90 2cg9Y1 LYS 97 HB3 0.33 -0.09 0.05 -0.04 1.79 2.05 2cg9Y1 LYS 97 HG2 -0.10 0.01 -0.22 -0.04 1.46 1.12 2cg9Y1 LYS 97 HG3 -0.04 0.01 -0.49 -0.04 1.46 0.90 2cg9Y1 LYS 97 HD2 0.18 -0.05 -0.14 -0.04 1.69 1.64 2cg9Y1 LYS 97 HD3 -0.06 -0.03 -0.15 -0.04 1.68 1.39 2cg9Y1 LYS 97 HE2 -0.15 -0.12 -0.44 -0.04 2.99 2.23 2cg9Y1 LYS 97 HE3 -0.14 0.21 -0.09 -0.04 2.99 2.93 2cg9Y1 ASP 98 H 0.17 0.05 0.02 -0.55 8.40 8.09 2cg9Y1 ASP 98 HA 0.06 0.18 0.75 -0.75 4.63 4.87 2cg9Y1 ASP 98 HB2 0.07 0.07 0.16 -0.04 2.71 2.97 2cg9Y1 ASP 98 HB3 0.03 -0.08 0.28 -0.04 2.70 2.89 2cg9Y1 LEU 99 H 0.05 0.20 -0.09 -0.55 8.37 7.99 2cg9Y1 LEU 99 HA 0.02 0.17 0.66 -0.75 4.35 4.44 2cg9Y1 LEU 99 HB2 0.00 -0.41 0.20 -0.04 1.64 1.39 2cg9Y1 LEU 99 HB3 0.03 0.16 -0.01 -0.04 1.64 1.77 2cg9Y1 LEU 99 HG 0.13 -0.24 -0.27 -0.04 1.64 1.22 2cg9Y1 LEU 99 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2cg9Y1 LEU 99 HD23 0.17 0.02 -0.12 -0.04 0.89 0.92 2cg9Y1 GLU 100 H -0.02 -0.04 0.13 -0.55 8.60 8.13 2cg9Y1 GLU 100 HA 0.00 0.19 0.67 -0.75 4.29 4.40 2cg9Y1 GLU 100 HB2 -0.00 0.01 -0.16 -0.04 2.09 1.89 2cg9Y1 GLU 100 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2cg9Y1 GLU 100 HG2 0.00 0.06 0.11 -0.04 2.34 2.47 2cg9Y1 GLU 100 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 2cg9Y1 SER 101 H -0.07 0.03 0.11 -0.55 8.46 7.99 2cg9Y1 SER 101 HA -0.08 0.26 0.78 -0.75 4.49 4.70 2cg9Y1 SER 101 HB2 -0.01 0.01 0.23 -0.04 3.95 4.14 2cg9Y1 SER 101 HB3 -0.01 0.07 0.06 -0.04 3.93 4.00 2cg9Y1 GLU 102 H -0.18 0.16 0.10 -0.55 8.60 8.12 2cg9Y1 GLU 102 HA -1.59 0.24 0.89 -0.75 4.29 3.07 2cg9Y1 GLU 102 HB2 -0.09 -0.02 0.00 -0.04 2.09 1.94 2cg9Y1 GLU 102 HB3 -0.23 -0.01 0.11 -0.04 1.99 1.82 2cg9Y1 GLU 102 HG2 -0.08 0.07 -0.00 -0.04 2.34 2.28 2cg9Y1 GLU 102 HG3 -0.23 0.13 -0.09 -0.04 2.34 2.11 2cg9Y1 TYR 103 H -0.16 0.22 0.07 -0.55 8.29 7.87 2cg9Y1 TYR 103 HA 0.09 0.12 0.81 -0.75 4.56 4.83 2cg9Y1 TYR 103 HB2 0.05 0.06 -0.08 -0.04 3.06 3.05 2cg9Y1 TYR 103 HB3 0.01 0.01 -0.12 -0.04 2.98 2.85 2cg9Y1 TYR 103 HD2 0.02 0.01 -0.03 -0.04 7.15 7.12 2cg9Y1 TYR 103 HE2 0.02 0.02 0.04 -0.04 6.85 6.89 2cg9Y1 TRP 104 H 0.32 0.13 0.16 -0.55 7.97 8.03 2cg9Y1 TRP 104 HA -0.35 0.13 0.46 -0.75 4.62 4.10 2cg9Y1 TRP 104 HB2 -0.13 -0.07 0.16 -0.04 3.23 3.15 2cg9Y1 TRP 104 HB3 -0.42 0.29 0.14 -0.04 3.23 3.20 2cg9Y1 TRP 104 HD1 -0.05 -0.15 -0.16 -0.04 7.22 6.81 2cg9Y1 TRP 104 HE1 0.01 -0.04 -0.13 -0.04 10.20 10.00 2cg9Y1 TRP 104 HE3 -0.05 0.22 0.19 -0.04 7.59 7.90 2cg9Y1 TRP 104 HZ2 0.03 0.01 -0.19 -0.04 7.44 7.25 2cg9Y1 TRP 104 HZ3 0.02 0.06 0.10 -0.04 7.13 7.27 2cg9Y1 TRP 104 HH2 -0.00 0.10 -0.13 -0.04 7.19 7.11 2cg9Y1 PRO 105 HA 0.01 0.12 0.63 -0.51 4.44 4.70 2cg9Y1 PRO 105 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 2cg9Y1 PRO 105 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2cg9Y1 PRO 105 HG2 -0.15 0.04 -0.01 -0.04 2.03 1.87 2cg9Y1 PRO 105 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2cg9Y1 PRO 105 HD2 -1.29 0.10 0.24 -0.04 3.68 2.68 2cg9Y1 PRO 105 HD3 -0.17 0.24 0.30 -0.04 3.65 3.98 2cg9Y1 ARG 106 H -0.22 0.25 -0.16 -0.55 8.46 7.77 2cg9Y1 ARG 106 HA 0.01 0.06 0.17 -0.75 4.34 3.83 2cg9Y1 ARG 106 HB2 0.03 -0.25 0.12 -0.04 1.90 1.76 2cg9Y1 ARG 106 HB3 0.02 0.19 0.26 -0.04 1.80 2.23 2cg9Y1 ARG 106 HG2 0.01 -0.02 -0.44 -0.04 1.67 1.18 2cg9Y1 ARG 106 HG3 0.11 0.13 -0.23 -0.04 1.67 1.64 2cg9Y1 ARG 106 HD2 0.11 -0.19 -0.24 -0.04 3.22 2.85 2cg9Y1 ARG 106 HD3 0.08 -0.03 -0.05 -0.04 3.22 3.18 2cg9Y1 LEU 107 H 0.03 0.06 0.11 -0.55 8.37 8.03 2cg9Y1 LEU 107 HA 0.45 0.14 0.81 -0.75 4.35 4.99 2cg9Y1 LEU 107 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 2cg9Y1 LEU 107 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 2cg9Y1 LEU 107 HG 0.17 -0.01 -0.00 -0.04 1.64 1.76 2cg9Y1 LEU 107 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.74 2cg9Y1 LEU 107 HD23 0.08 0.01 -0.20 -0.04 0.89 0.73 2cg9Y1 THR 108 H -0.01 -0.12 0.03 -0.55 8.28 7.63 2cg9Y1 THR 108 HA -0.02 0.73 0.57 -0.75 4.39 4.91 2cg9Y1 THR 108 HB -0.06 -0.14 0.12 -0.04 4.32 4.21 2cg9Y1 THR 108 HG23 -0.40 0.00 0.01 -0.04 1.22 0.79 2cg9Y1 LYS 109 H 0.01 0.09 -0.06 -0.55 8.42 7.91 2cg9Y1 LYS 109 HA -0.00 0.20 0.77 -0.75 4.32 4.54 2cg9Y1 LYS 109 HB2 -0.13 -0.05 0.18 -0.04 1.87 1.83 2cg9Y1 LYS 109 HB3 -0.16 0.35 0.03 -0.04 1.79 1.97 2cg9Y1 LYS 109 HG2 -0.02 -0.08 -0.04 -0.04 1.46 1.27 2cg9Y1 LYS 109 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.39 2cg9Y1 LYS 109 HD2 -0.16 0.24 -0.03 -0.04 1.69 1.70 2cg9Y1 LYS 109 HD3 -0.05 -0.11 -0.01 -0.04 1.68 1.47 2cg9Y1 LYS 109 HE2 -0.12 0.03 0.03 -0.04 2.99 2.88 2cg9Y1 LYS 109 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.79 2cg9Y1 GLU 110 H 0.09 0.12 -0.24 -0.55 8.60 8.02 2cg9Y1 GLU 110 HA 0.06 0.21 0.70 -0.75 4.29 4.50 2cg9Y1 GLU 110 HB2 0.14 -0.21 0.15 -0.04 2.09 2.13 2cg9Y1 GLU 110 HB3 0.10 0.14 -0.05 -0.04 1.99 2.14 2cg9Y1 GLU 110 HG2 0.20 -0.08 -0.15 -0.04 2.34 2.27 2cg9Y1 GLU 110 HG3 0.41 0.07 -0.08 -0.04 2.34 2.70 2cg9Y1 LYS 111 H 0.08 0.19 0.09 -0.55 8.42 8.22 2cg9Y1 LYS 111 HA 0.06 0.16 0.78 -0.75 4.32 4.55 2cg9Y1 LYS 111 HB2 0.02 0.05 0.08 -0.04 1.87 1.97 2cg9Y1 LYS 111 HB3 0.00 -0.01 0.19 -0.04 1.79 1.93 2cg9Y1 LYS 111 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 2cg9Y1 LYS 111 HG3 -0.01 -0.05 -0.33 -0.04 1.46 1.03 2cg9Y1 LYS 111 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2cg9Y1 LYS 111 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2cg9Y1 LYS 111 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2cg9Y1 LYS 111 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 2cg9Y1 VAL 112 H 0.09 0.29 0.03 -0.55 8.24 8.09 2cg9Y1 VAL 112 HA 0.41 0.03 0.53 -0.75 4.13 4.35 2cg9Y1 VAL 112 HB 0.08 0.08 0.18 -0.04 2.12 2.42 2cg9Y1 VAL 112 HG13 0.09 -0.03 -0.02 -0.04 0.97 0.98 2cg9Y1 VAL 112 HG23 0.06 0.05 0.13 -0.04 0.95 1.15 2cg9Y1 LYS 113 H -0.08 0.44 0.05 -0.55 8.42 8.27 2cg9Y1 LYS 113 HA -0.01 0.23 0.61 -0.75 4.32 4.39 2cg9Y1 LYS 113 HB2 -0.05 -0.04 -0.01 -0.04 1.87 1.73 2cg9Y1 LYS 113 HB3 -0.08 0.00 0.14 -0.04 1.79 1.81 2cg9Y1 LYS 113 HG2 -0.03 -0.00 0.08 -0.04 1.46 1.47 2cg9Y1 LYS 113 HG3 -0.01 0.07 0.11 -0.04 1.46 1.59 2cg9Y1 LYS 113 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2cg9Y1 LYS 113 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2cg9Y1 LYS 113 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2cg9Y1 LYS 113 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2cg9Y1 TYR 114 H 0.17 -0.04 -0.15 -0.55 8.29 7.71 2cg9Y1 TYR 114 HA -0.05 0.12 0.51 -0.75 4.56 4.39 2cg9Y1 TYR 114 HB2 -0.17 0.02 0.14 -0.04 3.06 3.01 2cg9Y1 TYR 114 HB3 -0.42 -0.11 0.01 -0.04 2.98 2.42 2cg9Y1 TYR 114 HD2 -0.05 -0.05 0.06 -0.04 7.15 7.07 2cg9Y1 TYR 114 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.78 2cg9Y1 PRO 115 HA 0.03 0.12 0.33 -0.51 4.44 4.40 2cg9Y1 PRO 115 HB2 0.10 0.04 0.00 -0.04 2.28 2.39 2cg9Y1 PRO 115 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 2cg9Y1 PRO 115 HG2 0.31 -0.03 0.14 -0.04 2.03 2.41 2cg9Y1 PRO 115 HG3 0.09 0.06 0.12 -0.04 2.03 2.27 2cg9Y1 PRO 115 HD2 0.11 0.00 0.27 -0.04 3.68 4.03 2cg9Y1 PRO 115 HD3 -0.01 0.31 0.34 -0.04 3.65 4.25 2cg9Y1 TYR 116 H 0.10 0.04 -0.10 -0.55 8.29 7.78 2cg9Y1 TYR 116 HA 0.03 0.18 0.44 -0.75 4.56 4.46 2cg9Y1 TYR 116 HB2 0.03 0.04 0.05 -0.04 3.06 3.15 2cg9Y1 TYR 116 HB3 0.04 0.01 -0.00 -0.04 2.98 2.98 2cg9Y1 TYR 116 HD2 0.05 -0.03 -0.07 -0.04 7.15 7.07 2cg9Y1 TYR 116 HE2 0.11 -0.02 -0.06 -0.04 6.85 6.84 2cg9Y1 ILE 117 H -0.49 0.02 -0.32 -0.55 8.25 6.92 2cg9Y1 ILE 117 HA -0.15 0.07 0.74 -0.75 4.18 4.08 2cg9Y1 ILE 117 HB -0.31 -0.03 0.07 -0.04 1.89 1.58 2cg9Y1 ILE 117 HG12 -0.19 -0.01 -0.10 -0.04 1.49 1.14 2cg9Y1 ILE 117 HG13 -0.72 0.01 -0.16 -0.04 1.21 0.30 2cg9Y1 ILE 117 HG23 -0.14 -0.03 -0.20 -0.04 0.93 0.52 2cg9Y1 ILE 117 HD13 -0.48 -0.02 -0.06 -0.04 0.88 0.29 2cg9Y1 LYS 118 H -0.06 0.63 0.13 -0.55 8.42 8.56 2cg9Y1 LYS 118 HA -0.08 0.11 0.66 -0.75 4.32 4.25 2cg9Y1 LYS 118 HB2 -0.02 0.08 0.04 -0.04 1.87 1.93 2cg9Y1 LYS 118 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.78 2cg9Y1 LYS 118 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 2cg9Y1 LYS 118 HG3 -0.01 0.16 -0.40 -0.04 1.46 1.17 2cg9Y1 LYS 118 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2cg9Y1 LYS 118 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 2cg9Y1 LYS 118 HE2 0.02 -0.08 0.02 -0.04 2.99 2.92 2cg9Y1 LYS 118 HE3 0.03 0.37 0.06 -0.04 2.99 3.41 2cg9Y1 THR 119 H -0.25 0.15 0.14 -0.55 8.28 7.78 2cg9Y1 THR 119 HA -0.29 -0.01 0.59 -0.75 4.39 3.93 2cg9Y1 THR 119 HB -1.45 -0.00 0.04 -0.04 4.32 2.87 2cg9Y1 THR 119 HG23 -0.60 0.00 -0.18 -0.04 1.22 0.41 2cg9Y1 ASP 120 H -0.22 0.44 0.21 -0.55 8.40 8.28 2cg9Y1 ASP 120 HA -0.13 0.13 0.80 -0.75 4.63 4.68 2cg9Y1 ASP 120 HB2 -0.10 0.08 0.13 -0.04 2.71 2.78 2cg9Y1 ASP 120 HB3 -0.06 0.08 0.26 -0.04 2.70 2.94 2cg9Y1 PHE 121 H -0.07 0.32 0.05 -0.55 8.34 8.09 2cg9Y1 PHE 121 HA 0.19 0.08 0.29 -0.75 4.62 4.43 2cg9Y1 PHE 121 HB2 0.01 -0.00 0.04 -0.04 3.15 3.15 2cg9Y1 PHE 121 HB3 0.04 0.07 0.06 -0.04 3.06 3.19 2cg9Y1 PHE 121 HD2 -0.31 0.02 0.02 -0.04 7.28 6.96 2cg9Y1 PHE 121 HE2 -0.32 0.01 0.01 -0.04 7.38 7.04 2cg9Y1 PHE 121 HZ -0.19 -0.02 0.02 -0.04 7.32 7.09 2cg9Y1 ASP 122 H 0.12 -0.01 -0.37 -0.55 8.40 7.59 2cg9Y1 ASP 122 HA 0.12 0.09 0.42 -0.75 4.63 4.51 2cg9Y1 ASP 122 HB2 0.07 -0.02 0.06 -0.04 2.71 2.77 2cg9Y1 ASP 122 HB3 0.03 -0.05 0.03 -0.04 2.70 2.68 2cg9Y1 LYS 123 H 0.07 0.08 -0.11 -0.55 8.42 7.90 2cg9Y1 LYS 123 HA 0.03 0.14 0.60 -0.75 4.32 4.34 2cg9Y1 LYS 123 HB2 0.02 0.04 0.06 -0.04 1.87 1.94 2cg9Y1 LYS 123 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2cg9Y1 LYS 123 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2cg9Y1 LYS 123 HG3 0.02 0.04 -0.10 -0.04 1.46 1.37 2cg9Y1 LYS 123 HD2 0.01 -0.16 -0.07 -0.04 1.69 1.42 2cg9Y1 LYS 123 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 2cg9Y1 LYS 123 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.87 2cg9Y1 LYS 123 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.83 2cg9Y1 TRP 124 H 0.23 0.32 -0.03 -0.55 7.97 7.94 2cg9Y1 TRP 124 HA -0.07 -0.05 0.35 -0.75 4.62 4.09 2cg9Y1 TRP 124 HB2 -0.15 -0.01 -0.05 -0.04 3.23 2.98 2cg9Y1 TRP 124 HB3 -0.02 -0.05 0.01 -0.04 3.23 3.13 2cg9Y1 TRP 124 HD1 -0.09 -0.07 -0.09 -0.04 7.22 6.93 2cg9Y1 TRP 124 HE1 -0.02 -0.04 -0.15 -0.04 10.20 9.95 2cg9Y1 TRP 124 HE3 0.13 0.08 -0.18 -0.04 7.59 7.58 2cg9Y1 TRP 124 HZ2 0.02 -0.08 -0.06 -0.04 7.44 7.28 2cg9Y1 TRP 124 HZ3 0.06 -0.04 -0.03 -0.04 7.13 7.08 2cg9Y1 TRP 124 HH2 0.03 -0.06 -0.01 -0.04 7.19 7.11 2cg9Y1 VAL 125 H -0.92 0.01 0.12 -0.55 8.24 6.90 2cg9Y1 VAL 125 HA -1.48 0.15 0.38 -0.75 4.13 2.42 2cg9Y1 VAL 125 HB -0.43 -0.10 -0.09 -0.04 2.12 1.46 2cg9Y1 VAL 125 HG13 -0.24 0.06 0.06 -0.04 0.97 0.81 2cg9Y1 VAL 125 HG23 -0.26 0.04 -0.14 -0.04 0.95 0.55 2cg9Y1 ASP 126 H -0.55 0.13 0.13 -0.55 8.40 7.56 2cg9Y1 ASP 126 HA -0.24 -0.05 0.29 -0.75 4.63 3.87 2cg9Y1 ASP 126 HB2 -0.23 0.04 -0.13 -0.04 2.71 2.34 2cg9Y1 ASP 126 HB3 -0.06 0.01 0.04 -0.04 2.70 2.65 2cg9Y1 ALA 127 H -0.07 0.14 0.05 -0.55 8.40 7.97 2cg9Y1 ALA 127 HA -0.07 0.02 0.38 -0.75 4.34 3.90 2cg9Y1 ALA 127 HB3 -0.06 0.10 0.10 -0.04 1.41 1.51 2cg9Y1 ASP 128 H -0.18 0.47 -1.11 -0.55 8.40 7.04 2cg9Y1 ASP 128 HA -0.06 0.17 0.70 -0.75 4.63 4.68 2cg9Y1 ASP 128 HB2 -0.12 0.10 -0.05 -0.04 2.71 2.60 2cg9Y1 ASP 128 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.59 2cg9Y1 GLU 129 H -0.09 0.11 -0.32 -0.55 8.60 7.76 2cg9Y1 GLU 129 HA -0.14 0.12 0.24 -0.75 4.29 3.75 2cg9Y1 GLU 129 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.04 2cg9Y1 GLU 129 HB3 -0.09 -0.00 0.00 -0.04 1.99 1.86 2cg9Y1 GLU 129 HG2 -0.11 0.08 -0.28 -0.04 2.34 1.99 2cg9Y1 GLU 129 HG3 -0.17 -0.01 -0.01 -0.04 2.34 2.11 2cg9Y1 GLN 130 H -0.04 0.12 -0.01 -0.55 8.47 7.99 2cg9Y1 GLN 130 HA -0.03 0.20 0.67 -0.75 4.36 4.45 2cg9Y1 GLN 130 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 2cg9Y1 GLN 130 HB3 -0.01 0.04 0.18 -0.04 2.02 2.18 2cg9Y1 GLN 130 HG2 -0.00 0.03 0.04 -0.04 2.40 2.42 2cg9Y1 GLN 130 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 2cg9Y1 GLN 130 HE21 -0.02 -0.18 0.03 -0.04 6.97 6.77 2cg9Y1 GLN 130 HE22 0.01 0.09 -0.02 -0.04 7.69 7.73 2cg9Y1 ASP 131 H -0.05 0.30 -1.30 -0.55 8.40 6.80 2cg9Y1 ASP 131 HA -0.02 0.16 0.54 -0.75 4.63 4.55 2cg9Y1 ASP 131 HB2 -0.04 -0.01 -0.00 -0.04 2.71 2.61 2cg9Y1 ASP 131 HB3 -0.02 0.03 0.08 -0.04 2.70 2.74 2cg9Y1 GLU 132 H -0.03 0.19 -0.50 -0.55 8.60 7.71 2cg9Y1 GLU 132 HA -0.02 0.07 0.59 -0.75 4.29 4.17 2cg9Y1 GLU 132 HB2 -0.05 0.12 -0.12 -0.04 2.09 1.99 2cg9Y1 GLU 132 HB3 -0.04 0.02 0.19 -0.04 1.99 2.12 2cg9Y1 GLU 132 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 2cg9Y1 GLU 132 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.33 2cg9Y1 VAL 133 H -0.02 0.16 -0.19 -0.55 8.24 7.64 2cg9Y1 VAL 133 HA -0.01 0.23 0.75 -0.75 4.13 4.34 2cg9Y1 VAL 133 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 2cg9Y1 VAL 133 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 2cg9Y1 VAL 133 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 2cg9Y1 GLU 134 H -0.01 0.22 -0.13 -0.55 8.60 8.14 2cg9Y1 GLU 134 HA -0.01 0.16 0.55 -0.75 4.29 4.24 2cg9Y1 GLU 134 HB2 -0.01 -0.15 0.16 -0.04 2.09 2.05 2cg9Y1 GLU 134 HB3 -0.01 0.10 -0.08 -0.04 1.99 1.97 2cg9Y1 GLU 134 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.17 2cg9Y1 GLU 134 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 2cg9Y1 ALA 135 H -0.00 0.09 0.03 -0.55 8.40 7.97 2cg9Y1 ALA 135 HA -0.00 0.22 0.45 -0.75 4.34 4.24 2cg9Y1 ALA 135 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.36