============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 37 0.840 27.914 77.369 18.914 -99.200 -91.000 HIS 61 0.900 21.386 70.277 6.155 -99.200 -91.000 TRP 66 1.040 25.520 69.440 7.159 -99.200 -91.000 TRP6 66 1.020 26.063 71.184 5.656 -99.200 -91.000 TYR 69 0.840 25.192 64.595 -1.755 -99.200 -91.000 PHE 74 1.000 34.123 68.877 -11.743 -99.200 -91.000 TYR 77 0.840 35.547 64.958 -16.926 -99.200 -91.000 TYR 103 0.840 47.693 39.635 -38.818 -99.200 -91.000 PHE 147 1.000 31.076 37.309 -38.453 -99.200 -91.000 PHE 153 1.000 41.631 45.392 -35.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z99A1 ALA 21 HA -0.01 -0.11 0.23 -0.75 4.34 3.69 2z99A1 ALA 21 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 2z99A1 GLU 22 H -0.01 0.17 0.12 -0.55 8.60 8.33 2z99A1 GLU 22 HA -0.01 0.19 0.75 -0.75 4.29 4.46 2z99A1 GLU 22 HB2 -0.01 0.02 -0.17 -0.04 2.09 1.89 2z99A1 GLU 22 HB3 -0.01 -0.09 -0.10 -0.04 1.99 1.75 2z99A1 GLU 22 HG2 -0.01 0.12 0.03 -0.04 2.34 2.44 2z99A1 GLU 22 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 2z99A1 LEU 23 H -0.02 0.26 0.12 -0.55 8.37 8.18 2z99A1 LEU 23 HA -0.02 0.14 0.96 -0.75 4.35 4.67 2z99A1 LEU 23 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.61 2z99A1 LEU 23 HB3 -0.03 -0.10 -0.04 -0.04 1.64 1.44 2z99A1 LEU 23 HG -0.03 0.04 -0.07 -0.04 1.64 1.54 2z99A1 LEU 23 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 2z99A1 LEU 23 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.65 2z99A1 ASP 24 H -0.02 0.13 0.16 -0.55 8.40 8.13 2z99A1 ASP 24 HA -0.02 0.20 0.51 -0.75 4.63 4.57 2z99A1 ASP 24 HB2 -0.01 -0.03 0.19 -0.04 2.71 2.82 2z99A1 ASP 24 HB3 -0.01 0.13 0.12 -0.04 2.70 2.90 2z99A1 ALA 25 H -0.02 0.20 0.17 -0.55 8.40 8.20 2z99A1 ALA 25 HA -0.03 0.11 0.36 -0.75 4.34 4.02 2z99A1 ALA 25 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2z99A1 ASP 26 H -0.02 0.09 -0.13 -0.55 8.40 7.80 2z99A1 ASP 26 HA -0.02 0.11 0.41 -0.75 4.63 4.37 2z99A1 ASP 26 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.66 2z99A1 ASP 26 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.68 2z99A1 GLU 27 H -0.02 0.12 -0.36 -0.55 8.60 7.80 2z99A1 GLU 27 HA -0.02 0.12 0.57 -0.75 4.29 4.20 2z99A1 GLU 27 HB2 -0.02 -0.10 0.16 -0.04 2.09 2.08 2z99A1 GLU 27 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.96 2z99A1 GLU 27 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2z99A1 GLU 27 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 2z99A1 LEU 28 H -0.04 0.61 -0.11 -0.55 8.37 8.28 2z99A1 LEU 28 HA -0.05 0.04 0.31 -0.75 4.35 3.90 2z99A1 LEU 28 HB2 -0.05 0.14 -0.00 -0.04 1.64 1.68 2z99A1 LEU 28 HB3 -0.06 0.04 -0.04 -0.04 1.64 1.54 2z99A1 LEU 28 HG -0.07 0.05 -0.04 -0.04 1.64 1.54 2z99A1 LEU 28 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.62 2z99A1 LEU 28 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2z99A1 LYS 29 H -0.04 0.42 -0.33 -0.55 8.42 7.91 2z99A1 LYS 29 HA -0.06 0.01 0.34 -0.75 4.32 3.85 2z99A1 LYS 29 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 2z99A1 LYS 29 HB3 -0.03 0.11 0.07 -0.04 1.79 1.90 2z99A1 LYS 29 HG2 -0.03 0.02 -0.15 -0.04 1.46 1.26 2z99A1 LYS 29 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 2z99A1 LYS 29 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.55 2z99A1 LYS 29 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 2z99A1 LYS 29 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 2z99A1 LYS 29 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2z99A1 ARG 30 H -0.03 0.32 -0.31 -0.55 8.46 7.88 2z99A1 ARG 30 HA -0.03 0.03 0.41 -0.75 4.34 4.00 2z99A1 ARG 30 HB2 -0.02 0.10 0.24 -0.04 1.90 2.18 2z99A1 ARG 30 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 2z99A1 ARG 30 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.61 2z99A1 ARG 30 HG3 -0.02 0.47 0.25 -0.04 1.67 2.33 2z99A1 ARG 30 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 2z99A1 ARG 30 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2z99A1 VAL 31 H -0.03 0.56 0.03 -0.55 8.24 8.25 2z99A1 VAL 31 HA -0.02 0.01 0.38 -0.75 4.13 3.74 2z99A1 VAL 31 HB -0.04 0.06 0.10 -0.04 2.12 2.20 2z99A1 VAL 31 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 2z99A1 VAL 31 HG23 -0.03 0.05 0.02 -0.04 0.95 0.95 2z99A1 LEU 32 H -0.05 0.62 -0.27 -0.55 8.37 8.12 2z99A1 LEU 32 HA -0.05 -0.04 0.32 -0.75 4.35 3.83 2z99A1 LEU 32 HB2 -0.08 0.14 0.06 -0.04 1.64 1.72 2z99A1 LEU 32 HB3 -0.10 -0.08 -0.02 -0.04 1.64 1.40 2z99A1 LEU 32 HG -0.08 0.22 0.02 -0.04 1.64 1.76 2z99A1 LEU 32 HD13 -0.16 -0.04 -0.10 -0.04 0.93 0.59 2z99A1 LEU 32 HD23 -0.09 -0.03 -0.07 -0.04 0.89 0.66 2z99A1 GLU 33 H -0.03 0.48 -0.34 -0.55 8.60 8.16 2z99A1 GLU 33 HA -0.02 -0.01 0.45 -0.75 4.29 3.96 2z99A1 GLU 33 HB2 -0.02 0.15 0.21 -0.04 2.09 2.39 2z99A1 GLU 33 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.87 2z99A1 GLU 33 HG2 -0.02 -0.09 0.01 -0.04 2.34 2.20 2z99A1 GLU 33 HG3 -0.03 0.43 0.10 -0.04 2.34 2.80 2z99A1 ALA 34 H -0.02 0.52 -0.00 -0.55 8.40 8.35 2z99A1 ALA 34 HA -0.01 0.02 0.40 -0.75 4.34 3.99 2z99A1 ALA 34 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2z99A1 LEU 35 H -0.02 0.52 -0.16 -0.55 8.37 8.16 2z99A1 LEU 35 HA -0.00 0.03 0.42 -0.75 4.35 4.04 2z99A1 LEU 35 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 2z99A1 LEU 35 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 2z99A1 LEU 35 HG -0.02 0.31 0.02 -0.04 1.64 1.91 2z99A1 LEU 35 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2z99A1 LEU 35 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2z99A1 LEU 36 H -0.01 0.63 -0.09 -0.55 8.37 8.36 2z99A1 LEU 36 HA 0.03 -0.02 0.36 -0.75 4.35 3.97 2z99A1 LEU 36 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 2z99A1 LEU 36 HB3 0.04 -0.11 0.05 -0.04 1.64 1.58 2z99A1 LEU 36 HG -0.02 0.12 0.07 -0.04 1.64 1.77 2z99A1 LEU 36 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 2z99A1 LEU 36 HD23 0.09 -0.05 -0.11 -0.04 0.89 0.78 2z99A1 LEU 37 H 0.00 0.23 -0.85 -0.55 8.37 7.20 2z99A1 LEU 37 HA 0.00 0.06 0.59 -0.75 4.35 4.25 2z99A1 LEU 37 HB2 -0.00 0.04 0.07 -0.04 1.64 1.70 2z99A1 LEU 37 HB3 -0.00 0.20 0.17 -0.04 1.64 1.97 2z99A1 LEU 37 HG -0.01 0.01 -0.19 -0.04 1.64 1.42 2z99A1 LEU 37 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 2z99A1 LEU 37 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2z99A1 VAL 38 H -0.00 0.28 0.06 -0.55 8.24 8.03 2z99A1 VAL 38 HA -0.00 0.10 0.45 -0.75 4.13 3.92 2z99A1 VAL 38 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 2z99A1 VAL 38 HG13 -0.00 -0.03 0.08 -0.04 0.97 0.98 2z99A1 VAL 38 HG23 -0.00 0.06 0.09 -0.04 0.95 1.05 2z99A1 ILE 39 H 0.01 0.21 -0.36 -0.55 8.25 7.55 2z99A1 ILE 39 HA 0.00 0.02 0.56 -0.75 4.18 4.02 2z99A1 ILE 39 HB 0.02 0.06 0.07 -0.04 1.89 2.00 2z99A1 ILE 39 HG12 0.02 0.12 -0.03 -0.04 1.49 1.56 2z99A1 ILE 39 HG13 0.00 -0.02 -0.15 -0.04 1.21 1.01 2z99A1 ILE 39 HG23 0.02 0.02 -0.00 -0.04 0.93 0.93 2z99A1 ILE 39 HD13 0.06 -0.02 0.04 -0.04 0.88 0.93 2z99A1 ASP 40 H -0.00 0.08 0.18 -0.55 8.40 8.12 2z99A1 ASP 40 HA -0.03 0.24 0.81 -0.75 4.63 4.89 2z99A1 ASP 40 HB2 -0.01 0.03 0.05 -0.04 2.71 2.75 2z99A1 ASP 40 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 2z99A1 THR 41 H -0.00 0.21 -0.03 -0.55 8.28 7.92 2z99A1 THR 41 HA -0.02 0.14 0.59 -0.75 4.39 4.35 2z99A1 THR 41 HB 0.01 0.00 0.08 -0.04 4.32 4.37 2z99A1 THR 41 HG23 -0.00 -0.01 -0.25 -0.04 1.22 0.92 2z99A1 PRO 42 HA 0.09 0.19 0.25 -0.51 4.44 4.46 2z99A1 PRO 42 HB2 0.04 0.11 -0.39 -0.04 2.28 1.99 2z99A1 PRO 42 HB3 0.07 -0.03 -0.57 -0.04 2.02 1.46 2z99A1 PRO 42 HG2 0.05 -0.07 -0.11 -0.04 2.03 1.86 2z99A1 PRO 42 HG3 0.10 0.06 -0.16 -0.04 2.03 1.99 2z99A1 PRO 42 HD2 0.02 0.07 0.11 -0.04 3.68 3.84 2z99A1 PRO 42 HD3 0.00 0.15 0.08 -0.04 3.65 3.84 2z99A1 VAL 43 H 0.16 0.61 0.37 -0.55 8.24 8.82 2z99A1 VAL 43 HA 0.08 0.19 0.93 -0.75 4.13 4.57 2z99A1 VAL 43 HB 0.09 -0.10 0.06 -0.04 2.12 2.13 2z99A1 VAL 43 HG13 0.05 0.03 -0.00 -0.04 0.97 1.01 2z99A1 VAL 43 HG23 0.13 -0.00 0.03 -0.04 0.95 1.07 2z99A1 THR 44 H 0.10 0.13 0.22 -0.55 8.28 8.17 2z99A1 THR 44 HA 0.23 0.22 0.93 -0.75 4.39 5.01 2z99A1 THR 44 HB 0.09 0.25 0.05 -0.04 4.32 4.67 2z99A1 THR 44 HG23 0.07 -0.31 0.08 -0.04 1.22 1.02 2z99A1 ALA 45 H 0.28 0.26 0.17 -0.55 8.40 8.56 2z99A1 ALA 45 HA 0.06 0.13 0.38 -0.75 4.34 4.15 2z99A1 ALA 45 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 2z99A1 ASP 46 H 0.09 0.11 -0.17 -0.55 8.40 7.88 2z99A1 ASP 46 HA 0.03 0.06 0.37 -0.75 4.63 4.33 2z99A1 ASP 46 HB2 0.05 0.02 0.03 -0.04 2.71 2.77 2z99A1 ASP 46 HB3 0.04 0.08 0.02 -0.04 2.70 2.80 2z99A1 ALA 47 H 0.06 0.04 -0.24 -0.55 8.40 7.72 2z99A1 ALA 47 HA 0.02 0.09 0.42 -0.75 4.34 4.13 2z99A1 ALA 47 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 2z99A1 LEU 48 H 0.03 0.50 -0.14 -0.55 8.37 8.22 2z99A1 LEU 48 HA -0.00 0.07 0.38 -0.75 4.35 4.05 2z99A1 LEU 48 HB2 -0.02 0.04 0.13 -0.04 1.64 1.75 2z99A1 LEU 48 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.50 2z99A1 LEU 48 HG 0.04 0.02 -0.04 -0.04 1.64 1.61 2z99A1 LEU 48 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2z99A1 LEU 48 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 2z99A1 ALA 49 H -0.01 0.79 -0.04 -0.55 8.40 8.60 2z99A1 ALA 49 HA -0.05 -0.05 0.24 -0.75 4.34 3.73 2z99A1 ALA 49 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2z99A1 ALA 50 H 0.00 0.76 -0.09 -0.55 8.40 8.53 2z99A1 ALA 50 HA -0.00 0.02 0.43 -0.75 4.34 4.03 2z99A1 ALA 50 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 2z99A1 ALA 51 H -0.00 0.70 -0.04 -0.55 8.40 8.51 2z99A1 ALA 51 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 2z99A1 ALA 51 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 2z99A1 THR 52 H -0.02 0.59 -0.30 -0.55 8.28 8.00 2z99A1 THR 52 HA -0.02 0.12 0.71 -0.75 4.39 4.44 2z99A1 THR 52 HB -0.04 -0.02 -0.01 -0.04 4.32 4.22 2z99A1 THR 52 HG23 -0.05 -0.00 -0.15 -0.04 1.22 0.98 2z99A1 GLU 53 H -0.02 0.37 -0.30 -0.55 8.60 8.11 2z99A1 GLU 53 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 2z99A1 GLU 53 HB2 -0.01 -0.01 -0.48 -0.04 2.09 1.54 2z99A1 GLU 53 HB3 -0.02 0.02 0.26 -0.04 1.99 2.21 2z99A1 GLU 53 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.35 2z99A1 GLU 53 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.36 2z99A1 GLN 54 H -0.04 0.41 -0.02 -0.55 8.47 8.28 2z99A1 GLN 54 HA -0.05 0.25 0.93 -0.75 4.36 4.73 2z99A1 GLN 54 HB2 -0.09 -0.10 -0.08 -0.04 2.15 1.84 2z99A1 GLN 54 HB3 -0.12 -0.05 0.09 -0.04 2.02 1.91 2z99A1 GLN 54 HG2 -0.05 0.22 -0.38 -0.04 2.40 2.15 2z99A1 GLN 54 HG3 -0.07 -0.11 -0.08 -0.04 2.39 2.08 2z99A1 GLN 54 HE21 -0.03 -0.06 0.05 -0.04 6.97 6.89 2z99A1 GLN 54 HE22 -0.03 0.30 -0.13 -0.04 7.69 7.78 2z99A1 PRO 55 HA -0.02 0.12 0.56 -0.51 4.44 4.60 2z99A1 PRO 55 HB2 -0.62 -0.17 0.08 -0.04 2.28 1.54 2z99A1 PRO 55 HB3 0.14 0.06 0.11 -0.04 2.02 2.29 2z99A1 PRO 55 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 2z99A1 PRO 55 HG3 0.03 0.13 0.04 -0.04 2.03 2.19 2z99A1 PRO 55 HD2 -0.18 0.04 0.22 -0.04 3.68 3.72 2z99A1 PRO 55 HD3 -0.06 0.28 0.22 -0.04 3.65 4.05 2z99A1 VAL 56 H 0.00 0.23 0.17 -0.55 8.24 8.09 2z99A1 VAL 56 HA -0.06 0.11 0.34 -0.75 4.13 3.76 2z99A1 VAL 56 HB 0.02 -0.07 -0.04 -0.04 2.12 2.00 2z99A1 VAL 56 HG13 0.02 0.04 0.08 -0.04 0.97 1.06 2z99A1 VAL 56 HG23 0.07 0.01 -0.09 -0.04 0.95 0.90 2z99A1 TYR 57 H 0.12 0.14 -0.17 -0.55 8.29 7.83 2z99A1 TYR 57 HA 0.00 0.06 0.29 -0.75 4.56 4.16 2z99A1 TYR 57 HB2 0.00 0.07 0.05 -0.04 3.06 3.13 2z99A1 TYR 57 HB3 0.00 0.00 0.08 -0.04 2.98 3.02 2z99A1 TYR 57 HD2 -0.00 -0.02 -0.17 -0.04 7.15 6.92 2z99A1 TYR 57 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.80 2z99A1 ARG 58 H -0.86 0.20 -0.53 -0.55 8.46 6.72 2z99A1 ARG 58 HA -0.32 0.07 0.47 -0.75 4.34 3.80 2z99A1 ARG 58 HB2 -0.87 -0.03 0.08 -0.04 1.90 1.03 2z99A1 ARG 58 HB3 -0.42 0.23 0.13 -0.04 1.80 1.70 2z99A1 ARG 58 HG2 -0.18 0.00 -0.17 -0.04 1.67 1.29 2z99A1 ARG 58 HG3 -0.17 -0.04 0.01 -0.04 1.67 1.43 2z99A1 ARG 58 HD2 -0.13 -0.02 0.02 -0.04 3.22 3.05 2z99A1 ARG 58 HD3 -0.19 0.03 0.06 -0.04 3.22 3.07 2z99A1 VAL 59 H -0.21 0.39 -0.03 -0.55 8.24 7.84 2z99A1 VAL 59 HA -0.16 0.05 0.37 -0.75 4.13 3.63 2z99A1 VAL 59 HB -0.10 -0.00 0.15 -0.04 2.12 2.12 2z99A1 VAL 59 HG13 -0.15 -0.00 -0.11 -0.04 0.97 0.67 2z99A1 VAL 59 HG23 -0.11 0.04 -0.10 -0.04 0.95 0.74 2z99A1 ALA 60 H -0.09 0.81 -0.01 -0.55 8.40 8.57 2z99A1 ALA 60 HA -0.11 -0.04 0.32 -0.75 4.34 3.76 2z99A1 ALA 60 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 2z99A1 ALA 61 H -0.05 0.41 -0.39 -0.55 8.40 7.82 2z99A1 ALA 61 HA -0.01 0.02 0.45 -0.75 4.34 4.04 2z99A1 ALA 61 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2z99A1 LYS 62 H -0.13 0.62 -0.05 -0.55 8.42 8.30 2z99A1 LYS 62 HA -0.10 -0.01 0.43 -0.75 4.32 3.88 2z99A1 LYS 62 HB2 -0.12 0.03 0.09 -0.04 1.87 1.84 2z99A1 LYS 62 HB3 -0.17 0.10 0.18 -0.04 1.79 1.85 2z99A1 LYS 62 HG2 -0.14 0.03 -0.18 -0.04 1.46 1.13 2z99A1 LYS 62 HG3 -0.12 -0.09 -0.09 -0.04 1.46 1.11 2z99A1 LYS 62 HD2 -0.09 -0.00 -0.10 -0.04 1.69 1.46 2z99A1 LYS 62 HD3 -0.08 -0.03 -0.16 -0.04 1.68 1.37 2z99A1 LYS 62 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 2z99A1 LYS 62 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.88 2z99A1 LEU 63 H -0.37 0.69 -0.12 -0.55 8.37 8.03 2z99A1 LEU 63 HA -0.45 0.02 0.38 -0.75 4.35 3.55 2z99A1 LEU 63 HB2 -1.26 0.13 0.07 -0.04 1.64 0.54 2z99A1 LEU 63 HB3 -2.17 -0.03 -0.05 -0.04 1.64 -0.65 2z99A1 LEU 63 HG -0.48 0.06 -0.02 -0.04 1.64 1.16 2z99A1 LEU 63 HD13 -0.91 -0.03 -0.14 -0.04 0.93 -0.19 2z99A1 LEU 63 HD23 -0.41 -0.00 -0.07 -0.04 0.89 0.37 2z99A1 GLN 64 H -0.26 0.44 -0.27 -0.55 8.47 7.83 2z99A1 GLN 64 HA 0.12 0.05 0.47 -0.75 4.36 4.25 2z99A1 GLN 64 HB2 0.03 0.16 0.19 -0.04 2.15 2.49 2z99A1 GLN 64 HB3 0.06 -0.01 -0.00 -0.04 2.02 2.04 2z99A1 GLN 64 HG2 0.59 -0.03 0.00 -0.04 2.40 2.93 2z99A1 GLN 64 HG3 0.20 -0.01 0.02 -0.04 2.39 2.55 2z99A1 GLN 64 HE21 0.11 0.01 0.03 -0.04 6.97 7.08 2z99A1 GLN 64 HE22 0.10 0.01 0.02 -0.04 7.69 7.78 2z99A1 LEU 65 H -0.10 0.39 -0.27 -0.55 8.37 7.85 2z99A1 LEU 65 HA -0.01 0.07 0.62 -0.75 4.35 4.28 2z99A1 LEU 65 HB2 -0.03 0.02 0.08 -0.04 1.64 1.68 2z99A1 LEU 65 HB3 -0.06 0.10 0.20 -0.04 1.64 1.84 2z99A1 LEU 65 HG -0.02 -0.01 -0.18 -0.04 1.64 1.38 2z99A1 LEU 65 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.93 2z99A1 LEU 65 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2z99A1 MET 66 H -0.10 0.76 0.06 -0.55 8.47 8.64 2z99A1 MET 66 HA -0.03 0.01 0.47 -0.75 4.52 4.21 2z99A1 MET 66 HB2 -0.12 0.09 0.13 -0.04 2.15 2.20 2z99A1 MET 66 HB3 -0.05 -0.03 0.02 -0.04 2.03 1.93 2z99A1 MET 66 HG2 -0.06 -0.05 0.02 -0.04 2.63 2.50 2z99A1 MET 66 HG3 -0.10 0.19 0.07 -0.04 2.56 2.68 2z99A1 MET 66 HE3 -0.05 0.00 -0.09 -0.04 2.10 1.91 2z99A1 ALA 67 H -0.03 0.52 -0.23 -0.55 8.40 8.12 2z99A1 ALA 67 HA 0.09 -0.05 0.52 -0.75 4.34 4.15 2z99A1 ALA 67 HB3 0.22 0.03 0.13 -0.04 1.41 1.75 2z99A1 ASP 68 H 0.04 0.33 -0.39 -0.55 8.40 7.82 2z99A1 ASP 68 HA 0.05 0.03 0.46 -0.75 4.63 4.41 2z99A1 ASP 68 HB2 0.02 0.09 0.25 -0.04 2.71 3.03 2z99A1 ASP 68 HB3 0.02 -0.06 0.01 -0.04 2.70 2.64 2z99A1 GLU 69 H 0.01 0.57 -0.12 -0.55 8.60 8.52 2z99A1 GLU 69 HA 0.01 0.04 0.46 -0.75 4.29 4.05 2z99A1 GLU 69 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 2z99A1 GLU 69 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2z99A1 GLU 69 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 2z99A1 GLU 69 HG3 -0.00 0.37 0.14 -0.04 2.34 2.81 2z99A1 LEU 70 H 0.03 0.54 -0.10 -0.55 8.37 8.30 2z99A1 LEU 70 HA 0.03 0.00 0.44 -0.75 4.35 4.07 2z99A1 LEU 70 HB2 0.06 0.06 0.22 -0.04 1.64 1.94 2z99A1 LEU 70 HB3 0.05 0.17 0.11 -0.04 1.64 1.93 2z99A1 LEU 70 HG 0.02 0.14 0.14 -0.04 1.64 1.90 2z99A1 LEU 70 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.83 2z99A1 LEU 70 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 2z99A1 THR 71 H 0.05 0.53 -0.14 -0.55 8.28 8.17 2z99A1 THR 71 HA 0.06 0.04 0.62 -0.75 4.39 4.35 2z99A1 THR 71 HB 0.05 -0.06 0.12 -0.04 4.32 4.39 2z99A1 THR 71 HG23 0.06 -0.01 0.15 -0.04 1.22 1.38 2z99A1 GLY 72 H 0.03 0.22 -0.71 -0.55 8.43 7.43 2z99A1 GLY 72 HA2 0.02 0.03 0.58 -0.51 4.01 4.13 2z99A1 GLY 72 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 2z99A1 ARG 73 H 0.03 0.31 -0.20 -0.55 8.46 8.05 2z99A1 ARG 73 HA 0.03 0.19 0.88 -0.75 4.34 4.68 2z99A1 ARG 73 HB2 0.02 -0.04 0.14 -0.04 1.90 1.98 2z99A1 ARG 73 HB3 0.02 -0.02 0.01 -0.04 1.80 1.76 2z99A1 ARG 73 HG2 0.02 0.16 0.12 -0.04 1.67 1.93 2z99A1 ARG 73 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.51 2z99A1 ARG 73 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 2z99A1 ARG 73 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 2z99A1 ASP 74 H 0.05 0.14 -0.48 -0.55 8.40 7.56 2z99A1 ASP 74 HA 0.09 -0.01 0.32 -0.75 4.63 4.27 2z99A1 ASP 74 HB2 0.06 -0.01 -0.23 -0.04 2.71 2.49 2z99A1 ASP 74 HB3 0.10 0.08 0.11 -0.04 2.70 2.95 2z99A1 SER 75 H 0.07 0.58 0.01 -0.55 8.46 8.57 2z99A1 SER 75 HA 0.02 0.07 0.33 -0.75 4.49 4.15 2z99A1 SER 75 HB2 0.02 0.01 0.15 -0.04 3.95 4.10 2z99A1 SER 75 HB3 0.05 0.21 0.12 -0.04 3.93 4.27 2z99A1 GLY 76 H -0.12 0.11 0.19 -0.55 8.43 8.06 2z99A1 GLY 76 HA2 -0.47 0.11 0.56 -0.51 4.01 3.70 2z99A1 GLY 76 HA3 -0.38 0.02 0.35 -0.51 4.01 3.48 2z99A1 ILE 77 H -0.01 -0.01 -0.13 -0.55 8.25 7.55 2z99A1 ILE 77 HA 0.06 0.28 0.77 -0.75 4.18 4.54 2z99A1 ILE 77 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 2z99A1 ILE 77 HG12 0.00 0.10 -0.12 -0.04 1.49 1.42 2z99A1 ILE 77 HG13 -0.03 -0.13 -0.09 -0.04 1.21 0.92 2z99A1 ILE 77 HG23 0.06 0.00 -0.21 -0.04 0.93 0.74 2z99A1 ILE 77 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.80 2z99A1 ASP 78 H 0.14 0.96 0.20 -0.55 8.40 9.16 2z99A1 ASP 78 HA 0.11 0.14 0.85 -0.75 4.63 4.97 2z99A1 ASP 78 HB2 0.12 0.01 -0.24 -0.04 2.71 2.56 2z99A1 ASP 78 HB3 0.14 -0.01 -0.15 -0.04 2.70 2.63 2z99A1 LEU 79 H 0.14 0.19 0.06 -0.55 8.37 8.21 2z99A1 LEU 79 HA 0.27 0.16 0.63 -0.75 4.35 4.66 2z99A1 LEU 79 HB2 0.14 0.00 -0.01 -0.04 1.64 1.73 2z99A1 LEU 79 HB3 0.19 -0.04 0.15 -0.04 1.64 1.90 2z99A1 LEU 79 HG 0.54 -0.01 -0.22 -0.04 1.64 1.90 2z99A1 LEU 79 HD13 0.25 0.03 -0.22 -0.04 0.93 0.95 2z99A1 LEU 79 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 2z99A1 ARG 80 H 0.28 0.60 0.39 -0.55 8.46 9.18 2z99A1 ARG 80 HA 0.03 0.17 0.99 -0.75 4.34 4.77 2z99A1 ARG 80 HB2 -0.53 0.05 0.04 -0.04 1.90 1.42 2z99A1 ARG 80 HB3 -0.35 0.02 -0.06 -0.04 1.80 1.37 2z99A1 ARG 80 HG2 -0.07 0.03 -0.03 -0.04 1.67 1.56 2z99A1 ARG 80 HG3 -0.09 -0.01 -0.29 -0.04 1.67 1.24 2z99A1 ARG 80 HD2 -0.22 0.01 -0.02 -0.04 3.22 2.95 2z99A1 ARG 80 HD3 -0.12 -0.02 -0.04 -0.04 3.22 2.99 2z99A1 HIS 81 H -0.33 0.18 0.17 -0.55 8.41 7.88 2z99A1 HIS 81 HA -0.82 0.25 1.05 -0.75 4.63 4.36 2z99A1 HIS 81 HB2 -2.98 -0.03 -0.03 -0.04 3.26 0.18 2z99A1 HIS 81 HB3 -0.83 -0.02 0.10 -0.04 3.20 2.41 2z99A1 HIS 81 HD2 -1.39 -0.07 -0.38 -0.04 6.97 5.09 2z99A1 HIS 81 HE1 -0.12 -0.03 -0.10 -0.04 7.75 7.45 2z99A1 THR 82 H -0.59 1.10 0.43 -0.55 8.28 8.67 2z99A1 THR 82 HA -0.36 0.19 0.86 -0.75 4.39 4.32 2z99A1 THR 82 HB -0.17 0.08 -0.15 -0.04 4.32 4.05 2z99A1 THR 82 HG23 -0.08 -0.05 -0.14 -0.04 1.22 0.91 2z99A1 SER 83 H -0.20 0.20 0.15 -0.55 8.46 8.06 2z99A1 SER 83 HA -0.19 0.07 0.37 -0.75 4.49 3.99 2z99A1 SER 83 HB2 -0.07 0.03 0.08 -0.04 3.95 3.96 2z99A1 SER 83 HB3 -0.10 0.02 0.14 -0.04 3.93 3.96 2z99A1 GLU 84 H -0.11 0.02 -0.41 -0.55 8.60 7.56 2z99A1 GLU 84 HA -0.02 0.10 0.45 -0.75 4.29 4.06 2z99A1 GLU 84 HB2 -0.02 -0.02 -0.07 -0.04 2.09 1.94 2z99A1 GLU 84 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 2z99A1 GLU 84 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2z99A1 GLU 84 HG3 -0.03 -0.09 -0.04 -0.04 2.34 2.15 2z99A1 GLY 85 H -0.23 0.79 -0.33 -0.55 8.43 8.12 2z99A1 GLY 85 HA2 0.08 -0.13 0.28 -0.51 4.01 3.73 2z99A1 GLY 85 HA3 0.11 0.35 0.76 -0.51 4.01 4.72 2z99A1 TRP 86 H 0.39 0.94 0.43 -0.55 7.97 9.18 2z99A1 TRP 86 HA 0.18 0.27 1.08 -0.75 4.62 5.41 2z99A1 TRP 86 HB2 0.09 -0.04 0.02 -0.04 3.23 3.26 2z99A1 TRP 86 HB3 0.10 0.04 -0.08 -0.04 3.23 3.25 2z99A1 TRP 86 HD1 0.10 -0.13 -0.05 -0.04 7.22 7.09 2z99A1 TRP 86 HE1 -0.27 -0.06 -0.03 -0.04 10.20 9.80 2z99A1 TRP 86 HE3 0.09 0.06 -0.33 -0.04 7.59 7.36 2z99A1 TRP 86 HZ2 -0.21 0.01 -0.05 -0.04 7.44 7.16 2z99A1 TRP 86 HZ3 0.04 0.14 -0.25 -0.04 7.13 7.02 2z99A1 TRP 86 HH2 -0.02 0.01 -0.12 -0.04 7.19 7.01 2z99A1 ARG 87 H 0.43 0.55 0.30 -0.55 8.46 9.19 2z99A1 ARG 87 HA 0.18 0.11 0.61 -0.75 4.34 4.48 2z99A1 ARG 87 HB2 0.13 -0.02 -0.40 -0.04 1.90 1.57 2z99A1 ARG 87 HB3 0.41 -0.04 -0.16 -0.04 1.80 1.97 2z99A1 ARG 87 HG2 -0.33 0.17 -0.29 -0.04 1.67 1.18 2z99A1 ARG 87 HG3 -0.07 0.08 -0.13 -0.04 1.67 1.51 2z99A1 ARG 87 HD2 -0.07 -0.09 -0.25 -0.04 3.22 2.77 2z99A1 ARG 87 HD3 -0.61 -0.06 -0.19 -0.04 3.22 2.32 2z99A1 MET 88 H 0.07 0.30 0.13 -0.55 8.47 8.42 2z99A1 MET 88 HA 0.23 0.01 0.65 -0.75 4.52 4.65 2z99A1 MET 88 HB2 0.03 0.13 0.12 -0.04 2.15 2.39 2z99A1 MET 88 HB3 0.07 -0.02 -0.08 -0.04 2.03 1.96 2z99A1 MET 88 HG2 0.10 -0.09 -0.10 -0.04 2.63 2.50 2z99A1 MET 88 HG3 0.07 0.07 -0.01 -0.04 2.56 2.65 2z99A1 MET 88 HE3 0.01 0.07 -0.25 -0.04 2.10 1.88 2z99A1 TYR 89 H 0.36 0.72 0.29 -0.55 8.29 9.11 2z99A1 TYR 89 HA 0.04 0.20 0.89 -0.75 4.56 4.95 2z99A1 TYR 89 HB2 0.05 0.06 0.03 -0.04 3.06 3.17 2z99A1 TYR 89 HB3 0.04 -0.00 0.08 -0.04 2.98 3.06 2z99A1 TYR 89 HD2 0.04 0.07 -0.07 -0.04 7.15 7.15 2z99A1 TYR 89 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 2z99A1 THR 90 H 0.16 0.13 0.13 -0.55 8.28 8.15 2z99A1 THR 90 HA 0.11 0.20 0.68 -0.75 4.39 4.63 2z99A1 THR 90 HB 0.11 -0.05 0.13 -0.04 4.32 4.46 2z99A1 THR 90 HG23 0.17 -0.01 -0.29 -0.04 1.22 1.05 2z99A1 ARG 91 H 0.22 0.71 0.21 -0.55 8.46 9.04 2z99A1 ARG 91 HA 0.14 -0.02 0.36 -0.75 4.34 4.07 2z99A1 ARG 91 HB2 0.25 0.15 -0.22 -0.04 1.90 2.03 2z99A1 ARG 91 HB3 0.56 -0.05 0.03 -0.04 1.80 2.30 2z99A1 ARG 91 HG2 0.06 -0.17 -0.10 -0.04 1.67 1.42 2z99A1 ARG 91 HG3 0.10 -0.06 -0.04 -0.04 1.67 1.63 2z99A1 ARG 91 HD2 0.29 0.16 -0.16 -0.04 3.22 3.48 2z99A1 ARG 91 HD3 0.09 -0.09 -0.06 -0.04 3.22 3.13 2z99A1 ALA 92 H 0.06 0.13 0.15 -0.55 8.40 8.19 2z99A1 ALA 92 HA 0.05 0.08 0.35 -0.75 4.34 4.06 2z99A1 ALA 92 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 2z99A1 ARG 93 H -0.14 0.12 -0.06 -0.55 8.46 7.83 2z99A1 ARG 93 HA -0.11 0.03 0.35 -0.75 4.34 3.85 2z99A1 ARG 93 HB2 -0.33 0.02 0.08 -0.04 1.90 1.63 2z99A1 ARG 93 HB3 -0.20 -0.01 0.11 -0.04 1.80 1.65 2z99A1 ARG 93 HG2 -0.40 -0.08 -0.05 -0.04 1.67 1.09 2z99A1 ARG 93 HG3 -1.61 0.07 -0.17 -0.04 1.67 -0.08 2z99A1 ARG 93 HD2 -0.21 -0.03 -0.00 -0.04 3.22 2.94 2z99A1 ARG 93 HD3 -0.29 0.09 -0.04 -0.04 3.22 2.94 2z99A1 PHE 94 H -0.01 0.59 -0.55 -0.55 8.34 7.81 2z99A1 PHE 94 HA 0.26 0.13 0.80 -0.75 4.62 5.05 2z99A1 PHE 94 HB2 0.07 0.16 0.06 -0.04 3.15 3.40 2z99A1 PHE 94 HB3 0.09 -0.09 0.16 -0.04 3.06 3.17 2z99A1 PHE 94 HD2 -0.01 0.02 0.02 -0.04 7.28 7.26 2z99A1 PHE 94 HE2 -0.03 0.13 -0.10 -0.04 7.38 7.34 2z99A1 PHE 94 HZ -0.01 0.12 -0.05 -0.04 7.32 7.34 2z99A1 ALA 95 H 0.10 0.63 -0.08 -0.55 8.40 8.50 2z99A1 ALA 95 HA 0.12 -0.00 0.36 -0.75 4.34 4.07 2z99A1 ALA 95 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 2z99A1 PRO 96 HA -0.04 0.01 0.39 -0.51 4.44 4.29 2z99A1 PRO 96 HB2 -0.28 0.04 0.03 -0.04 2.28 2.03 2z99A1 PRO 96 HB3 -0.16 0.02 0.06 -0.04 2.02 1.91 2z99A1 PRO 96 HG2 -0.05 0.10 0.07 -0.04 2.03 2.10 2z99A1 PRO 96 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 2z99A1 PRO 96 HD2 0.07 0.27 -0.16 -0.04 3.68 3.83 2z99A1 PRO 96 HD3 0.02 0.08 0.09 -0.04 3.65 3.80 2z99A1 TYR 97 H 0.20 0.26 -0.33 -0.55 8.29 7.87 2z99A1 TYR 97 HA 0.04 0.02 0.49 -0.75 4.56 4.36 2z99A1 TYR 97 HB2 0.11 0.17 0.12 -0.04 3.06 3.41 2z99A1 TYR 97 HB3 0.05 -0.02 0.03 -0.04 2.98 3.00 2z99A1 TYR 97 HD2 0.13 0.02 0.05 -0.04 7.15 7.32 2z99A1 TYR 97 HE2 0.09 0.02 0.01 -0.04 6.85 6.92 2z99A1 VAL 98 H 0.18 0.44 -0.04 -0.55 8.24 8.28 2z99A1 VAL 98 HA 0.09 0.01 0.44 -0.75 4.13 3.92 2z99A1 VAL 98 HB 0.09 0.08 0.19 -0.04 2.12 2.44 2z99A1 VAL 98 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 2z99A1 VAL 98 HG23 0.12 0.06 0.01 -0.04 0.95 1.10 2z99A1 GLU 99 H 0.05 0.61 -0.07 -0.55 8.60 8.63 2z99A1 GLU 99 HA 0.02 -0.01 0.36 -0.75 4.29 3.91 2z99A1 GLU 99 HB2 0.01 0.09 0.13 -0.04 2.09 2.27 2z99A1 GLU 99 HB3 -0.00 0.00 0.01 -0.04 1.99 1.97 2z99A1 GLU 99 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 2z99A1 GLU 99 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 2z99A1 LYS 100 H 0.00 0.47 -0.03 -0.55 8.42 8.31 2z99A1 LYS 100 HA 0.01 -0.03 0.34 -0.75 4.32 3.88 2z99A1 LYS 100 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 2z99A1 LYS 100 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2z99A1 LYS 100 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 2z99A1 LYS 100 HG3 -0.06 0.21 0.13 -0.04 1.46 1.71 2z99A1 LYS 100 HD2 -0.05 0.00 0.00 -0.04 1.69 1.60 2z99A1 LYS 100 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2z99A1 LYS 100 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2z99A1 LYS 100 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.86 2z99A1 LEU 101 H 0.05 0.54 -0.14 -0.55 8.37 8.28 2z99A1 LEU 101 HA 0.03 -0.01 0.33 -0.75 4.35 3.96 2z99A1 LEU 101 HB2 0.06 0.06 0.15 -0.04 1.64 1.88 2z99A1 LEU 101 HB3 0.04 0.06 0.13 -0.04 1.64 1.84 2z99A1 LEU 101 HG 0.03 -0.05 -0.00 -0.04 1.64 1.58 2z99A1 LEU 101 HD13 0.02 -0.00 -0.24 -0.04 0.93 0.66 2z99A1 LEU 101 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 2z99A1 LEU 102 H 0.03 0.48 -0.16 -0.55 8.37 8.17 2z99A1 LEU 102 HA 0.01 0.04 0.41 -0.75 4.35 4.05 2z99A1 LEU 102 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 2z99A1 LEU 102 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 2z99A1 LEU 102 HG 0.03 0.28 0.13 -0.04 1.64 2.03 2z99A1 LEU 102 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.85 2z99A1 LEU 102 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2z99A1 LEU 103 H 0.01 0.59 0.04 -0.55 8.37 8.46 2z99A1 LEU 103 HA 0.01 -0.06 0.43 -0.75 4.35 3.98 2z99A1 LEU 103 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 2z99A1 LEU 103 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 2z99A1 LEU 103 HG 0.01 0.19 0.08 -0.04 1.64 1.88 2z99A1 LEU 103 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2z99A1 LEU 103 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 2z99A1 ASP 104 H 0.01 0.62 -0.42 -0.55 8.40 8.06 2z99A1 ASP 104 HA 0.01 -0.02 0.46 -0.75 4.63 4.33 2z99A1 ASP 104 HB2 0.02 0.19 0.15 -0.04 2.71 3.02 2z99A1 ASP 104 HB3 0.01 -0.07 0.21 -0.04 2.70 2.81 2z99A1 GLY 105 H 0.01 0.14 -0.87 -0.55 8.43 7.16 2z99A1 GLY 105 HA2 0.01 0.10 0.67 -0.51 4.01 4.27 2z99A1 GLY 105 HA3 0.01 0.05 0.25 -0.51 4.01 3.80 2z99A1 ALA 106 H 0.01 0.21 0.21 -0.55 8.40 8.28 2z99A1 ALA 106 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 2z99A1 ALA 106 HB3 0.01 -0.00 0.17 -0.04 1.41 1.55 2z99A1 ARG 107 H 0.01 0.17 -0.24 -0.55 8.46 7.85 2z99A1 ARG 107 HA 0.01 0.11 1.06 -0.75 4.34 4.76 2z99A1 ARG 107 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 2z99A1 ARG 107 HB3 0.01 0.08 -0.05 -0.04 1.80 1.80 2z99A1 ARG 107 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2z99A1 ARG 107 HG3 0.01 -0.06 -0.25 -0.04 1.67 1.33 2z99A1 ARG 107 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2z99A1 ARG 107 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2z99A1 THR 108 H 0.01 0.07 0.11 -0.55 8.28 7.92 2z99A1 THR 108 HA 0.01 0.11 0.45 -0.75 4.39 4.20 2z99A1 THR 108 HB 0.01 -0.08 0.12 -0.04 4.32 4.33 2z99A1 THR 108 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 2z99A1 LYS 109 H 0.01 0.05 0.11 -0.55 8.42 8.04 2z99A1 LYS 109 HA 0.01 0.10 0.34 -0.75 4.32 4.02 2z99A1 LYS 109 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 2z99A1 LYS 109 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 2z99A1 LYS 109 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2z99A1 LYS 109 HG3 0.01 0.20 -0.07 -0.04 1.46 1.55 2z99A1 LYS 109 HD2 0.01 -0.13 0.18 -0.04 1.69 1.71 2z99A1 LYS 109 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 2z99A1 LYS 109 HE2 0.01 0.00 0.03 -0.04 2.99 3.00 2z99A1 LYS 109 HE3 0.02 0.07 0.08 -0.04 2.99 3.12 2z99A1 LEU 110 H 0.01 0.14 0.12 -0.55 8.37 8.10 2z99A1 LEU 110 HA 0.01 0.10 0.69 -0.75 4.35 4.40 2z99A1 LEU 110 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 2z99A1 LEU 110 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 2z99A1 LEU 110 HG 0.02 0.07 -0.04 -0.04 1.64 1.65 2z99A1 LEU 110 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 2z99A1 LEU 110 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 2z99A1 THR 111 H 0.01 0.10 0.15 -0.55 8.28 7.99 2z99A1 THR 111 HA 0.01 0.18 0.43 -0.75 4.39 4.25 2z99A1 THR 111 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 2z99A1 THR 111 HG23 0.00 0.06 0.05 -0.04 1.22 1.29 2z99A1 ARG 112 H 0.01 0.21 0.17 -0.55 8.46 8.29 2z99A1 ARG 112 HA 0.01 0.14 0.41 -0.75 4.34 4.15 2z99A1 ARG 112 HB2 0.01 0.07 0.14 -0.04 1.90 2.08 2z99A1 ARG 112 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 2z99A1 ARG 112 HG2 0.01 0.00 -0.15 -0.04 1.67 1.49 2z99A1 ARG 112 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 2z99A1 ARG 112 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2z99A1 ARG 112 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 2z99A1 ALA 113 H 0.00 0.07 -0.18 -0.55 8.40 7.74 2z99A1 ALA 113 HA -0.00 0.15 0.36 -0.75 4.34 4.09 2z99A1 ALA 113 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 2z99A1 ALA 114 H 0.00 0.05 -0.37 -0.55 8.40 7.54 2z99A1 ALA 114 HA -0.01 0.02 0.35 -0.75 4.34 3.94 2z99A1 ALA 114 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 2z99A1 LEU 115 H 0.02 0.51 -0.13 -0.55 8.37 8.22 2z99A1 LEU 115 HA 0.04 0.04 0.35 -0.75 4.35 4.02 2z99A1 LEU 115 HB2 0.03 0.05 0.10 -0.04 1.64 1.78 2z99A1 LEU 115 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 2z99A1 LEU 115 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 2z99A1 LEU 115 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 2z99A1 LEU 115 HD23 0.02 0.01 -0.19 -0.04 0.89 0.69 2z99A1 GLU 116 H 0.02 0.57 -0.33 -0.55 8.60 8.31 2z99A1 GLU 116 HA 0.03 0.01 0.34 -0.75 4.29 3.92 2z99A1 GLU 116 HB2 0.01 0.20 0.22 -0.04 2.09 2.47 2z99A1 GLU 116 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 2z99A1 GLU 116 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2z99A1 GLU 116 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 2z99A1 THR 117 H -0.00 0.53 -0.07 -0.55 8.28 8.18 2z99A1 THR 117 HA -0.01 0.04 0.40 -0.75 4.39 4.07 2z99A1 THR 117 HB -0.03 -0.01 0.02 -0.04 4.32 4.25 2z99A1 THR 117 HG23 -0.02 0.09 0.08 -0.04 1.22 1.33 2z99A1 LEU 118 H -0.00 0.50 -0.39 -0.55 8.37 7.93 2z99A1 LEU 118 HA -0.07 -0.02 0.37 -0.75 4.35 3.88 2z99A1 LEU 118 HB2 0.01 0.08 0.07 -0.04 1.64 1.75 2z99A1 LEU 118 HB3 0.04 0.11 0.10 -0.04 1.64 1.85 2z99A1 LEU 118 HG -0.01 -0.05 -0.05 -0.04 1.64 1.49 2z99A1 LEU 118 HD13 0.19 0.00 -0.06 -0.04 0.93 1.02 2z99A1 LEU 118 HD23 -0.29 -0.00 -0.07 -0.04 0.89 0.49 2z99A1 ALA 119 H 0.05 0.73 -0.06 -0.55 8.40 8.57 2z99A1 ALA 119 HA 0.12 -0.01 0.36 -0.75 4.34 4.05 2z99A1 ALA 119 HB3 0.17 0.05 0.09 -0.04 1.41 1.69 2z99A1 VAL 120 H 0.03 0.36 -0.31 -0.55 8.24 7.77 2z99A1 VAL 120 HA 0.07 0.03 0.34 -0.75 4.13 3.82 2z99A1 VAL 120 HB -0.01 0.10 0.10 -0.04 2.12 2.26 2z99A1 VAL 120 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 2z99A1 VAL 120 HG23 0.01 0.07 -0.03 -0.04 0.95 0.95 2z99A1 VAL 121 H -0.04 0.45 -0.23 -0.55 8.24 7.87 2z99A1 VAL 121 HA -0.02 0.05 0.25 -0.75 4.13 3.65 2z99A1 VAL 121 HB -0.12 0.15 0.07 -0.04 2.12 2.18 2z99A1 VAL 121 HG13 -0.06 0.00 -0.35 -0.04 0.97 0.53 2z99A1 VAL 121 HG23 -0.09 0.00 -0.07 -0.04 0.95 0.75 2z99A1 ALA 122 H -0.12 0.58 -0.16 -0.55 8.40 8.16 2z99A1 ALA 122 HA -0.26 -0.05 0.42 -0.75 4.34 3.70 2z99A1 ALA 122 HB3 -0.26 0.01 0.07 -0.04 1.41 1.19 2z99A1 TYR 123 H 0.14 0.73 -0.04 -0.55 8.29 8.57 2z99A1 TYR 123 HA 0.02 0.07 0.56 -0.75 4.56 4.45 2z99A1 TYR 123 HB2 0.00 0.13 0.09 -0.04 3.06 3.24 2z99A1 TYR 123 HB3 0.01 -0.06 0.03 -0.04 2.98 2.93 2z99A1 TYR 123 HD2 0.02 0.10 0.04 -0.04 7.15 7.28 2z99A1 TYR 123 HE2 0.04 -0.03 -0.01 -0.04 6.85 6.81 2z99A1 ARG 124 H 0.07 0.44 -0.29 -0.55 8.46 8.12 2z99A1 ARG 124 HA 0.06 0.12 0.84 -0.75 4.34 4.60 2z99A1 ARG 124 HB2 0.04 0.18 -0.01 -0.04 1.90 2.07 2z99A1 ARG 124 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 2z99A1 ARG 124 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 2z99A1 ARG 124 HG3 0.06 -0.01 -0.15 -0.04 1.67 1.53 2z99A1 ARG 124 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 2z99A1 ARG 124 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.10 2z99A1 GLN 125 H 0.01 0.14 -0.43 -0.55 8.47 7.63 2z99A1 GLN 125 HA -0.02 0.12 0.45 -0.75 4.36 4.16 2z99A1 GLN 125 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 2z99A1 GLN 125 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 2z99A1 GLN 125 HG2 -0.00 -0.06 0.07 -0.04 2.40 2.37 2z99A1 GLN 125 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.36 2z99A1 GLN 125 HE21 -0.12 -0.16 0.19 -0.04 6.97 6.84 2z99A1 GLN 125 HE22 -0.05 0.33 0.24 -0.04 7.69 8.17 2z99A1 PRO 126 HA 0.02 0.02 0.55 -0.51 4.44 4.52 2z99A1 PRO 126 HB2 0.01 -0.01 0.21 -0.04 2.28 2.46 2z99A1 PRO 126 HB3 0.00 -0.10 0.10 -0.04 2.02 1.98 2z99A1 PRO 126 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2z99A1 PRO 126 HG3 0.00 -0.01 0.09 -0.04 2.03 2.07 2z99A1 PRO 126 HD2 0.01 0.13 0.12 -0.04 3.68 3.90 2z99A1 PRO 126 HD3 0.01 0.04 0.17 -0.04 3.65 3.82 2z99A1 VAL 127 H 0.08 0.13 0.52 -0.55 8.24 8.42 2z99A1 VAL 127 HA 0.05 0.07 0.75 -0.75 4.13 4.25 2z99A1 VAL 127 HB 0.04 -0.11 -0.08 -0.04 2.12 1.93 2z99A1 VAL 127 HG13 0.03 0.11 -0.38 -0.04 0.97 0.69 2z99A1 VAL 127 HG23 0.06 0.13 -0.07 -0.04 0.95 1.03 2z99A1 THR 128 H 0.06 0.12 0.17 -0.55 8.28 8.08 2z99A1 THR 128 HA 0.19 0.44 0.74 -0.75 4.39 5.00 2z99A1 THR 128 HB 0.07 -0.17 0.10 -0.04 4.32 4.28 2z99A1 THR 128 HG23 0.04 0.09 -0.07 -0.04 1.22 1.24 2z99A1 ARG 129 H 0.18 0.28 0.15 -0.55 8.46 8.52 2z99A1 ARG 129 HA -0.07 0.16 0.41 -0.75 4.34 4.08 2z99A1 ARG 129 HB2 -0.09 -0.04 0.04 -0.04 1.90 1.77 2z99A1 ARG 129 HB3 -0.20 0.10 0.06 -0.04 1.80 1.71 2z99A1 ARG 129 HG2 0.11 0.08 0.05 -0.04 1.67 1.88 2z99A1 ARG 129 HG3 0.05 -0.08 0.02 -0.04 1.67 1.61 2z99A1 ARG 129 HD2 0.02 0.06 -0.03 -0.04 3.22 3.23 2z99A1 ARG 129 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.02 2z99A1 ALA 130 H 0.04 0.10 -0.25 -0.55 8.40 7.75 2z99A1 ALA 130 HA 0.01 0.08 0.35 -0.75 4.34 4.02 2z99A1 ALA 130 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2z99A1 ARG 131 H 0.02 0.23 -0.37 -0.55 8.46 7.79 2z99A1 ARG 131 HA 0.01 0.12 0.58 -0.75 4.34 4.29 2z99A1 ARG 131 HB2 0.02 -0.06 0.07 -0.04 1.90 1.89 2z99A1 ARG 131 HB3 0.02 0.10 0.05 -0.04 1.80 1.94 2z99A1 ARG 131 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 2z99A1 ARG 131 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 2z99A1 ARG 131 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2z99A1 ARG 131 HD3 0.02 0.08 -0.02 -0.04 3.22 3.26 2z99A1 VAL 132 H -0.01 0.22 -0.24 -0.55 8.24 7.66 2z99A1 VAL 132 HA -0.02 0.13 0.46 -0.75 4.13 3.95 2z99A1 VAL 132 HB -0.07 -0.02 0.13 -0.04 2.12 2.12 2z99A1 VAL 132 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.74 2z99A1 VAL 132 HG23 -0.05 0.06 -0.14 -0.04 0.95 0.78 2z99A1 SER 133 H -0.02 0.76 -0.02 -0.55 8.46 8.64 2z99A1 SER 133 HA -0.02 0.14 0.44 -0.75 4.49 4.29 2z99A1 SER 133 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 2z99A1 SER 133 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 2z99A1 ALA 134 H -0.01 0.34 -0.30 -0.55 8.40 7.89 2z99A1 ALA 134 HA -0.01 0.04 0.40 -0.75 4.34 4.01 2z99A1 ALA 134 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2z99A1 VAL 135 H -0.01 0.57 -0.13 -0.55 8.24 8.13 2z99A1 VAL 135 HA -0.01 0.02 0.36 -0.75 4.13 3.75 2z99A1 VAL 135 HB -0.01 0.04 0.16 -0.04 2.12 2.27 2z99A1 VAL 135 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2z99A1 VAL 135 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 2z99A1 ARG 136 H -0.01 0.42 -0.40 -0.55 8.46 7.91 2z99A1 ARG 136 HA -0.01 0.07 0.56 -0.75 4.34 4.21 2z99A1 ARG 136 HB2 -0.02 0.09 0.07 -0.04 1.90 2.01 2z99A1 ARG 136 HB3 -0.01 -0.09 -0.04 -0.04 1.80 1.62 2z99A1 ARG 136 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 2z99A1 ARG 136 HG3 -0.02 -0.10 -0.06 -0.04 1.67 1.44 2z99A1 ARG 136 HD2 -0.01 0.06 -0.10 -0.04 3.22 3.13 2z99A1 ARG 136 HD3 -0.01 -0.08 -0.23 -0.04 3.22 2.86 2z99A1 GLY 137 H -0.01 0.31 -0.29 -0.55 8.43 7.90 2z99A1 GLY 137 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2z99A1 GLY 137 HA3 -0.01 0.04 0.50 -0.51 4.01 4.03 2z99A1 VAL 138 H -0.01 0.42 0.03 -0.55 8.24 8.13 2z99A1 VAL 138 HA -0.01 0.07 0.54 -0.75 4.13 3.97 2z99A1 VAL 138 HB -0.01 -0.10 0.08 -0.04 2.12 2.05 2z99A1 VAL 138 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 2z99A1 VAL 138 HG23 -0.01 0.00 -0.32 -0.04 0.95 0.58 2z99A1 ASN 139 H -0.01 0.13 0.13 -0.55 8.53 8.24 2z99A1 ASN 139 HA -0.02 0.05 0.49 -0.75 4.76 4.53 2z99A1 ASN 139 HB2 -0.01 0.08 0.13 -0.04 2.88 3.05 2z99A1 ASN 139 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 2z99A1 ASN 139 HD21 -0.01 0.00 0.04 -0.04 7.03 7.03 2z99A1 ASN 139 HD22 -0.01 0.09 0.05 -0.04 7.74 7.83 2z99A1 VAL 140 H -0.03 0.11 0.16 -0.55 8.24 7.93 2z99A1 VAL 140 HA -0.03 0.26 0.96 -0.75 4.13 4.56 2z99A1 VAL 140 HB -0.06 -0.06 0.09 -0.04 2.12 2.05 2z99A1 VAL 140 HG13 -0.03 0.10 -0.29 -0.04 0.97 0.71 2z99A1 VAL 140 HG23 -0.07 0.00 -0.09 -0.04 0.95 0.75 2z99A1 ASP 141 H -0.03 0.15 0.01 -0.55 8.40 7.98 2z99A1 ASP 141 HA -0.05 0.10 0.38 -0.75 4.63 4.31 2z99A1 ASP 141 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 2z99A1 ASP 141 HB3 -0.01 0.09 0.03 -0.04 2.70 2.76 2z99A1 ALA 142 H -0.02 0.12 -0.15 -0.55 8.40 7.80 2z99A1 ALA 142 HA -0.01 0.13 0.42 -0.75 4.34 4.12 2z99A1 ALA 142 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 2z99A1 VAL 143 H -0.03 0.09 -0.26 -0.55 8.24 7.49 2z99A1 VAL 143 HA -0.02 0.08 0.42 -0.75 4.13 3.85 2z99A1 VAL 143 HB -0.04 0.07 0.01 -0.04 2.12 2.12 2z99A1 VAL 143 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.78 2z99A1 VAL 143 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.80 2z99A1 MET 144 H -0.07 0.53 -0.18 -0.55 8.47 8.21 2z99A1 MET 144 HA -0.14 0.06 0.36 -0.75 4.52 4.04 2z99A1 MET 144 HB2 -0.10 0.02 0.15 -0.04 2.15 2.17 2z99A1 MET 144 HB3 -0.20 -0.02 -0.07 -0.04 2.03 1.70 2z99A1 MET 144 HG2 -0.14 0.17 -0.02 -0.04 2.63 2.59 2z99A1 MET 144 HG3 -0.22 -0.11 -0.09 -0.04 2.56 2.10 2z99A1 MET 144 HE3 -1.00 -0.01 -0.11 -0.04 2.10 0.94 2z99A1 ARG 145 H -0.04 0.61 -0.13 -0.55 8.46 8.35 2z99A1 ARG 145 HA -0.01 0.00 0.36 -0.75 4.34 3.94 2z99A1 ARG 145 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 2z99A1 ARG 145 HB3 -0.01 0.12 0.21 -0.04 1.80 2.07 2z99A1 ARG 145 HG2 0.00 -0.02 -0.13 -0.04 1.67 1.48 2z99A1 ARG 145 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2z99A1 ARG 145 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 2z99A1 ARG 145 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2z99A1 THR 146 H -0.02 0.49 -0.08 -0.55 8.28 8.13 2z99A1 THR 146 HA 0.00 0.03 0.37 -0.75 4.39 4.03 2z99A1 THR 146 HB 0.00 0.03 0.03 -0.04 4.32 4.34 2z99A1 THR 146 HG23 -0.00 0.07 0.07 -0.04 1.22 1.32 2z99A1 LEU 147 H -0.02 0.58 -0.21 -0.55 8.37 8.18 2z99A1 LEU 147 HA 0.00 -0.01 0.32 -0.75 4.35 3.90 2z99A1 LEU 147 HB2 -0.06 0.14 0.12 -0.04 1.64 1.81 2z99A1 LEU 147 HB3 -0.04 -0.09 -0.09 -0.04 1.64 1.38 2z99A1 LEU 147 HG -0.03 0.10 0.02 -0.04 1.64 1.69 2z99A1 LEU 147 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.62 2z99A1 LEU 147 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 2z99A1 LEU 148 H -0.01 0.54 -0.33 -0.55 8.37 8.03 2z99A1 LEU 148 HA 0.04 0.12 0.54 -0.75 4.35 4.30 2z99A1 LEU 148 HB2 0.02 0.13 0.23 -0.04 1.64 1.99 2z99A1 LEU 148 HB3 0.06 -0.06 0.02 -0.04 1.64 1.61 2z99A1 LEU 148 HG -0.01 0.26 -0.06 -0.04 1.64 1.79 2z99A1 LEU 148 HD13 0.10 -0.05 -0.10 -0.04 0.93 0.84 2z99A1 LEU 148 HD23 0.21 -0.02 -0.18 -0.04 0.89 0.86 2z99A1 ALA 149 H 0.01 0.70 0.16 -0.55 8.40 8.73 2z99A1 ALA 149 HA 0.02 0.00 0.43 -0.75 4.34 4.04 2z99A1 ALA 149 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2z99A1 ARG 150 H 0.02 0.61 -0.28 -0.55 8.46 8.25 2z99A1 ARG 150 HA 0.02 0.10 0.57 -0.75 4.34 4.27 2z99A1 ARG 150 HB2 0.02 -0.01 0.02 -0.04 1.90 1.88 2z99A1 ARG 150 HB3 0.03 -0.03 0.11 -0.04 1.80 1.86 2z99A1 ARG 150 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2z99A1 ARG 150 HG3 0.01 0.14 0.01 -0.04 1.67 1.79 2z99A1 ARG 150 HD2 0.02 -0.07 -0.11 -0.04 3.22 3.01 2z99A1 ARG 150 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2z99A1 GLY 151 H 0.03 0.56 -0.59 -0.55 8.43 7.88 2z99A1 GLY 151 HA2 0.03 0.12 0.38 -0.51 4.01 4.04 2z99A1 GLY 151 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 2z99A1 LEU 152 H 0.04 0.44 -0.17 -0.55 8.37 8.13 2z99A1 LEU 152 HA 0.11 0.01 0.60 -0.75 4.35 4.32 2z99A1 LEU 152 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 2z99A1 LEU 152 HB3 0.05 -0.06 0.01 -0.04 1.64 1.60 2z99A1 LEU 152 HG 0.10 -0.04 -0.04 -0.04 1.64 1.62 2z99A1 LEU 152 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.98 2z99A1 LEU 152 HD23 0.05 0.06 -0.14 -0.04 0.89 0.82 2z99A1 ILE 153 H 0.03 0.40 -0.00 -0.55 8.25 8.13 2z99A1 ILE 153 HA -0.01 0.17 0.88 -0.75 4.18 4.47 2z99A1 ILE 153 HB 0.06 0.00 -0.03 -0.04 1.89 1.87 2z99A1 ILE 153 HG12 -0.01 -0.03 -0.38 -0.04 1.49 1.03 2z99A1 ILE 153 HG13 0.09 0.00 -0.51 -0.04 1.21 0.75 2z99A1 ILE 153 HG23 -0.12 -0.02 -0.31 -0.04 0.93 0.43 2z99A1 ILE 153 HD13 -0.16 -0.00 -0.16 -0.04 0.88 0.52 2z99A1 THR 154 H 0.10 0.56 0.30 -0.55 8.28 8.69 2z99A1 THR 154 HA 0.13 0.08 0.57 -0.75 4.39 4.41 2z99A1 THR 154 HB 0.04 0.08 -0.24 -0.04 4.32 4.15 2z99A1 THR 154 HG23 0.00 0.02 -0.31 -0.04 1.22 0.90 2z99A1 GLU 155 H -0.04 0.13 0.15 -0.55 8.60 8.29 2z99A1 GLU 155 HA -0.65 0.18 0.68 -0.75 4.29 3.74 2z99A1 GLU 155 HB2 -0.14 0.01 0.14 -0.04 2.09 2.06 2z99A1 GLU 155 HB3 -0.29 0.04 0.05 -0.04 1.99 1.75 2z99A1 GLU 155 HG2 -0.19 -0.01 0.03 -0.04 2.34 2.13 2z99A1 GLU 155 HG3 -0.54 -0.01 -0.01 -0.04 2.34 1.74 2z99A1 VAL 156 H -0.26 0.43 0.25 -0.55 8.24 8.11 2z99A1 VAL 156 HA -0.07 0.20 0.83 -0.75 4.13 4.34 2z99A1 VAL 156 HB -0.08 -0.10 -0.11 -0.04 2.12 1.79 2z99A1 VAL 156 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 2z99A1 VAL 156 HG23 -0.04 0.04 -0.22 -0.04 0.95 0.69 2z99A1 GLY 157 H -0.15 0.04 0.08 -0.55 8.43 7.86 2z99A1 GLY 157 HA2 -0.07 0.18 0.48 -0.51 4.01 4.09 2z99A1 GLY 157 HA3 -0.06 0.03 0.38 -0.51 4.01 3.86 2z99A1 THR 158 H -0.04 0.36 0.18 -0.55 8.28 8.23 2z99A1 THR 158 HA -0.05 0.13 0.46 -0.75 4.39 4.17 2z99A1 THR 158 HB -0.02 -0.04 -0.31 -0.04 4.32 3.90 2z99A1 THR 158 HG23 -0.04 0.01 -0.36 -0.04 1.22 0.78 2z99A1 ASP 159 H -0.01 0.33 0.06 -0.55 8.40 8.23 2z99A1 ASP 159 HA -0.01 0.18 0.75 -0.75 4.63 4.80 2z99A1 ASP 159 HB2 0.01 0.15 0.09 -0.04 2.71 2.91 2z99A1 ASP 159 HB3 0.00 -0.24 0.23 -0.04 2.70 2.65 2z99A1 ALA 160 H -0.01 0.25 0.16 -0.55 8.40 8.26 2z99A1 ALA 160 HA -0.01 0.11 0.33 -0.75 4.34 4.02 2z99A1 ALA 160 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 2z99A1 ASP 161 H -0.00 0.03 -0.11 -0.55 8.40 7.77 2z99A1 ASP 161 HA 0.00 0.14 0.42 -0.75 4.63 4.44 2z99A1 ASP 161 HB2 0.00 -0.09 0.08 -0.04 2.71 2.66 2z99A1 ASP 161 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 2z99A1 THR 162 H 0.00 -0.09 -0.23 -0.55 8.28 7.41 2z99A1 THR 162 HA 0.00 0.30 0.95 -0.75 4.39 4.90 2z99A1 THR 162 HB 0.01 0.04 0.05 -0.04 4.32 4.38 2z99A1 THR 162 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2z99A1 GLY 163 H -0.00 0.89 0.14 -0.55 8.43 8.91 2z99A1 GLY 163 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 2z99A1 GLY 163 HA3 -0.00 0.11 0.43 -0.51 4.01 4.04 2z99A1 ALA 164 H 0.00 -0.02 -0.04 -0.55 8.40 7.80 2z99A1 ALA 164 HA 0.01 0.20 0.83 -0.75 4.34 4.62 2z99A1 ALA 164 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 2z99A1 VAL 165 H -0.00 0.15 0.19 -0.55 8.24 8.02 2z99A1 VAL 165 HA -0.10 0.28 0.59 -0.75 4.13 4.14 2z99A1 VAL 165 HB -0.31 0.11 0.15 -0.04 2.12 2.03 2z99A1 VAL 165 HG13 -0.06 0.02 0.12 -0.04 0.97 1.01 2z99A1 VAL 165 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 2z99A1 THR 166 H -0.18 0.25 -0.03 -0.55 8.28 7.77 2z99A1 THR 166 HA 0.04 0.21 0.56 -0.75 4.39 4.44 2z99A1 THR 166 HB -0.02 0.01 -0.24 -0.04 4.32 4.02 2z99A1 THR 166 HG23 -0.08 -0.04 -0.26 -0.04 1.22 0.80 2z99A1 PHE 167 H 0.16 0.35 0.37 -0.55 8.34 8.66 2z99A1 PHE 167 HA -0.02 0.20 1.11 -0.75 4.62 5.15 2z99A1 PHE 167 HB2 -0.03 0.07 0.01 -0.04 3.15 3.16 2z99A1 PHE 167 HB3 -0.04 0.00 -0.01 -0.04 3.06 2.97 2z99A1 PHE 167 HD2 -0.02 0.09 -0.22 -0.04 7.28 7.10 2z99A1 PHE 167 HE2 -0.01 -0.06 -0.13 -0.04 7.38 7.14 2z99A1 PHE 167 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 2z99A1 ALA 168 H 0.11 0.43 0.31 -0.55 8.40 8.71 2z99A1 ALA 168 HA -0.00 0.21 0.56 -0.75 4.34 4.35 2z99A1 ALA 168 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.28 2z99A1 THR 169 H -0.10 0.19 0.14 -0.55 8.28 7.95 2z99A1 THR 169 HA -0.18 0.19 0.78 -0.75 4.39 4.42 2z99A1 THR 169 HB -0.72 0.03 0.11 -0.04 4.32 3.69 2z99A1 THR 169 HG23 -0.76 0.00 -0.03 -0.04 1.22 0.38 2z99A1 THR 170 H 0.04 0.42 0.01 -0.55 8.28 8.20 2z99A1 THR 170 HA 0.04 0.14 0.39 -0.75 4.39 4.21 2z99A1 THR 170 HB 0.05 -0.20 0.20 -0.04 4.32 4.33 2z99A1 THR 170 HG23 0.04 0.02 -0.34 -0.04 1.22 0.90 2z99A1 GLU 171 H 0.05 0.15 0.18 -0.55 8.60 8.44 2z99A1 GLU 171 HA 0.06 0.18 0.61 -0.75 4.29 4.39 2z99A1 GLU 171 HB2 0.03 -0.00 0.11 -0.04 2.09 2.18 2z99A1 GLU 171 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 2z99A1 GLU 171 HG2 0.03 -0.03 0.07 -0.04 2.34 2.36 2z99A1 GLU 171 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 2z99A1 LEU 172 H 0.06 0.11 0.09 -0.55 8.37 8.08 2z99A1 LEU 172 HA 0.02 0.07 0.40 -0.75 4.35 4.09 2z99A1 LEU 172 HB2 0.04 -0.03 0.16 -0.04 1.64 1.76 2z99A1 LEU 172 HB3 0.06 0.20 0.05 -0.04 1.64 1.91 2z99A1 LEU 172 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 2z99A1 LEU 172 HD13 0.03 0.04 0.00 -0.04 0.93 0.96 2z99A1 LEU 172 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 2z99A1 PHE 173 H 0.19 0.04 -0.57 -0.55 8.34 7.45 2z99A1 PHE 173 HA -0.00 0.06 0.35 -0.75 4.62 4.27 2z99A1 PHE 173 HB2 -0.00 0.13 0.18 -0.04 3.15 3.41 2z99A1 PHE 173 HB3 -0.01 0.18 -0.04 -0.04 3.06 3.15 2z99A1 PHE 173 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 2z99A1 PHE 173 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 2z99A1 PHE 173 HZ -0.09 -0.01 -0.07 -0.04 7.32 7.11 2z99A1 LEU 174 H 0.04 0.21 -0.36 -0.55 8.37 7.72 2z99A1 LEU 174 HA -0.40 0.04 0.34 -0.75 4.35 3.57 2z99A1 LEU 174 HB2 -0.03 0.16 0.13 -0.04 1.64 1.86 2z99A1 LEU 174 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 2z99A1 LEU 174 HG 0.15 0.12 0.10 -0.04 1.64 1.97 2z99A1 LEU 174 HD13 0.04 -0.06 0.07 -0.04 0.93 0.94 2z99A1 LEU 174 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 2z99A1 GLU 175 H -0.06 0.16 -0.50 -0.55 8.60 7.65 2z99A1 GLU 175 HA -0.06 0.16 0.47 -0.75 4.29 4.10 2z99A1 GLU 175 HB2 -0.02 0.09 0.26 -0.04 2.09 2.38 2z99A1 GLU 175 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.89 2z99A1 GLU 175 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.26 2z99A1 GLU 175 HG3 -0.02 0.09 -0.04 -0.04 2.34 2.33 2z99A1 ARG 176 H -0.05 0.51 0.13 -0.55 8.46 8.50 2z99A1 ARG 176 HA -0.04 -0.02 0.28 -0.75 4.34 3.81 2z99A1 ARG 176 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 2z99A1 ARG 176 HB3 -0.01 -0.03 -0.00 -0.04 1.80 1.71 2z99A1 ARG 176 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.66 2z99A1 ARG 176 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2z99A1 ARG 176 HD2 0.03 0.01 -0.05 -0.04 3.22 3.18 2z99A1 ARG 176 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2z99A1 LEU 177 H -0.21 0.13 -1.12 -0.55 8.37 6.62 2z99A1 LEU 177 HA -0.14 -0.03 0.58 -0.75 4.35 4.01 2z99A1 LEU 177 HB2 -0.64 0.02 0.05 -0.04 1.64 1.03 2z99A1 LEU 177 HB3 -0.44 0.05 0.11 -0.04 1.64 1.33 2z99A1 LEU 177 HG -0.46 -0.08 -0.04 -0.04 1.64 1.01 2z99A1 LEU 177 HD13 -0.16 0.02 -0.20 -0.04 0.93 0.55 2z99A1 LEU 177 HD23 -0.10 -0.03 -0.01 -0.04 0.89 0.70 2z99A1 GLY 178 H -0.17 0.56 0.01 -0.55 8.43 8.28 2z99A1 GLY 178 HA2 -0.06 -0.04 0.42 -0.51 4.01 3.81 2z99A1 GLY 178 HA3 -0.07 -0.01 0.49 -0.51 4.01 3.91 2z99A1 LEU 179 H -0.04 0.05 0.16 -0.55 8.37 7.99 2z99A1 LEU 179 HA -0.03 -0.05 0.33 -0.75 4.35 3.85 2z99A1 THR 180 H -0.03 0.25 0.10 -0.55 8.28 8.05 2z99A1 THR 180 HA -0.04 0.19 0.35 -0.75 4.39 4.14