============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 9 0.900 175.686 -32.817 34.771 -99.200 -91.000 TYR 12 0.840 159.537 -31.816 37.604 -99.200 -91.000 PHE 15 1.000 154.605 -33.212 30.376 -99.200 -91.000 TRP 20 1.040 154.192 -29.065 25.064 -99.200 -91.000 TRP6 20 1.020 155.525 -31.017 24.918 -99.200 -91.000 TRP 23 1.040 148.136 -29.352 25.040 -99.200 -91.000 TRP6 23 1.020 149.724 -30.940 24.314 -99.200 -91.000 TYR 30 0.840 159.360 -36.337 31.653 -99.200 -91.000 TYR 34 0.840 171.695 -31.969 31.660 -99.200 -91.000 PHE 41 1.000 192.212 -42.877 27.008 -99.200 -91.000 HIS 46 0.900 181.443 -47.773 38.859 -99.200 -91.000 HIS 52 0.900 184.186 -45.922 17.126 -99.200 -91.000 HIS 60 0.900 190.110 -35.181 20.655 -99.200 -91.000 TYR 66 0.840 193.819 -33.123 10.699 -99.200 -91.000 TYR 84 0.840 147.662 -37.127 24.574 -99.200 -91.000 PHE 85 1.000 140.731 -33.746 28.408 -99.200 -91.000 TYR 96 0.840 154.467 -39.818 24.426 -99.200 -91.000 HIS 107 0.900 177.264 -44.067 24.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r53B1 LYS 26 HA 0.00 0.05 0.19 -0.75 4.32 3.81 2r53B1 LYS 26 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 2r53B1 LYS 26 HB3 -0.01 -0.10 -0.02 -0.04 1.79 1.62 2r53B1 LYS 26 HG2 -0.02 0.03 -0.49 -0.04 1.46 0.93 2r53B1 LYS 26 HG3 -0.01 0.09 0.05 -0.04 1.46 1.56 2r53B1 LYS 26 HD2 -0.06 -0.04 -0.08 -0.04 1.69 1.47 2r53B1 LYS 26 HD3 -0.02 -0.08 -0.15 -0.04 1.68 1.39 2r53B1 LYS 26 HE2 -0.00 0.05 -0.04 -0.04 2.99 2.96 2r53B1 LYS 26 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2r53B1 ARG 27 H -0.01 0.10 0.09 -0.55 8.46 8.10 2r53B1 ARG 27 HA -0.02 0.15 0.66 -0.75 4.34 4.38 2r53B1 LEU 28 H -0.01 0.03 0.09 -0.55 8.37 7.94 2r53B1 LEU 28 HA -0.01 0.11 0.37 -0.75 4.35 4.06 2r53B1 LEU 28 HB2 -0.00 0.07 0.01 -0.04 1.64 1.68 2r53B1 LEU 28 HB3 -0.01 0.01 0.11 -0.04 1.64 1.72 2r53B1 LEU 28 HG -0.00 -0.12 0.18 -0.04 1.64 1.66 2r53B1 LEU 28 HD13 0.00 -0.16 0.07 -0.04 0.93 0.81 2r53B1 LEU 28 HD23 -0.00 0.02 0.06 -0.04 0.89 0.93 2r53B1 LYS 29 H 0.01 0.07 -0.03 -0.55 8.42 7.91 2r53B1 LYS 29 HA 0.02 0.18 0.52 -0.75 4.32 4.28 2r53B1 LYS 29 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 2r53B1 LYS 29 HB3 0.01 0.03 0.02 -0.04 1.79 1.82 2r53B1 LYS 29 HG2 0.02 -0.07 0.13 -0.04 1.46 1.50 2r53B1 LYS 29 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 2r53B1 LYS 29 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2r53B1 LYS 29 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2r53B1 LYS 29 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2r53B1 LYS 29 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2r53B1 ALA 30 H 0.01 0.04 -0.72 -0.55 8.40 7.19 2r53B1 ALA 30 HA 0.01 -0.04 0.31 -0.75 4.34 3.86 2r53B1 ALA 30 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 2r53B1 CYS 31 H 0.00 0.34 0.09 -0.55 8.50 8.39 2r53B1 CYS 31 HA 0.01 0.10 0.16 -0.75 4.58 4.09 2r53B1 CYS 31 HB2 -0.00 0.09 -0.30 -0.04 2.97 2.71 2r53B1 CYS 31 HB3 0.01 -0.05 0.00 -0.04 2.97 2.89 2r53B1 ARG 32 H 0.03 0.52 0.32 -0.55 8.46 8.78 2r53B1 ARG 32 HA 0.03 -0.05 0.39 -0.75 4.34 3.95 2r53B1 ARG 32 HB2 0.02 -0.14 0.13 -0.04 1.90 1.87 2r53B1 ARG 32 HB3 0.03 0.19 -0.17 -0.04 1.80 1.81 2r53B1 ARG 32 HG2 0.12 0.23 -0.06 -0.04 1.67 1.92 2r53B1 ARG 32 HG3 0.09 -0.03 -0.38 -0.04 1.67 1.31 2r53B1 ARG 32 HD2 -0.04 -0.10 -0.03 -0.04 3.22 3.00 2r53B1 ARG 32 HD3 -0.00 0.10 -0.06 -0.04 3.22 3.21 2r53B1 LYS 33 H 0.02 0.10 0.13 -0.55 8.42 8.11 2r53B1 LYS 33 HA -0.04 0.12 0.49 -0.75 4.32 4.14 2r53B1 LYS 33 HB2 0.00 -0.11 -0.09 -0.04 1.87 1.64 2r53B1 LYS 33 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 2r53B1 LYS 33 HG2 -0.03 -0.05 -0.42 -0.04 1.46 0.92 2r53B1 LYS 33 HG3 -0.02 -0.00 -0.13 -0.04 1.46 1.27 2r53B1 LYS 33 HD2 0.01 0.12 -0.04 -0.04 1.69 1.73 2r53B1 LYS 33 HD3 0.01 0.15 -0.26 -0.04 1.68 1.53 2r53B1 LYS 33 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2r53B1 LYS 33 HE3 -0.01 -0.10 -0.10 -0.04 2.99 2.74 2r53B1 HIS 34 H -0.22 0.77 0.44 -0.55 8.41 8.86 2r53B1 HIS 34 HA -0.18 0.14 0.89 -0.75 4.63 4.72 2r53B1 HIS 34 HB2 -1.37 0.02 0.03 -0.04 3.26 1.91 2r53B1 HIS 34 HB3 -0.37 -0.00 -0.01 -0.04 3.20 2.77 2r53B1 HIS 34 HD2 -0.19 0.07 -0.56 -0.04 6.97 6.26 2r53B1 HIS 34 HE1 -0.02 -0.04 -0.09 -0.04 7.75 7.55 2r53B1 GLU 35 H -0.05 0.14 0.13 -0.55 8.60 8.27 2r53B1 GLU 35 HA 0.01 0.06 0.54 -0.75 4.29 4.14 2r53B1 GLU 35 HB2 -0.01 0.01 0.16 -0.04 2.09 2.21 2r53B1 GLU 35 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.87 2r53B1 GLU 35 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 2r53B1 GLU 35 HG3 -0.02 0.05 0.01 -0.04 2.34 2.33 2r53B1 LEU 36 H 0.04 0.16 0.16 -0.55 8.37 8.20 2r53B1 LEU 36 HA 0.07 0.15 0.68 -0.75 4.35 4.50 2r53B1 LEU 36 HB2 0.34 0.16 -0.25 -0.04 1.64 1.85 2r53B1 LEU 36 HB3 0.14 -0.12 0.09 -0.04 1.64 1.71 2r53B1 LEU 36 HG -0.10 -0.07 -0.38 -0.04 1.64 1.04 2r53B1 LEU 36 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 2r53B1 LEU 36 HD23 -0.14 0.04 -0.12 -0.04 0.89 0.63 2r53B1 TYR 37 H 0.08 0.23 0.14 -0.55 8.29 8.19 2r53B1 TYR 37 HA -0.21 0.14 1.04 -0.75 4.56 4.78 2r53B1 TYR 37 HB2 -0.09 -0.02 -0.00 -0.04 3.06 2.91 2r53B1 TYR 37 HB3 -0.09 0.01 0.12 -0.04 2.98 2.97 2r53B1 TYR 37 HD2 -0.11 -0.03 -0.27 -0.04 7.15 6.70 2r53B1 TYR 37 HE2 -0.08 -0.01 -0.23 -0.04 6.85 6.49 2r53B1 VAL 38 H -0.96 0.73 0.43 -0.55 8.24 7.90 2r53B1 VAL 38 HA -0.41 0.19 1.05 -0.75 4.13 4.21 2r53B1 VAL 38 HB -0.43 0.05 -0.03 -0.04 2.12 1.67 2r53B1 VAL 38 HG13 -1.02 -0.00 0.09 -0.04 0.97 0.00 2r53B1 VAL 38 HG23 -0.45 -0.01 -0.20 -0.04 0.95 0.25 2r53B1 SER 39 H -0.33 0.22 0.20 -0.55 8.46 8.00 2r53B1 SER 39 HA -0.51 0.22 1.14 -0.75 4.49 4.58 2r53B1 SER 39 HB2 -0.00 0.19 0.19 -0.04 3.95 4.28 2r53B1 SER 39 HB3 0.06 0.05 0.08 -0.04 3.93 4.07 2r53B1 PHE 40 H -0.42 0.47 0.08 -0.55 8.34 7.92 2r53B1 PHE 40 HA -0.42 0.09 0.33 -0.75 4.62 3.86 2r53B1 PHE 40 HB2 -0.10 0.11 -0.04 -0.04 3.15 3.08 2r53B1 PHE 40 HB3 -0.14 -0.05 -0.08 -0.04 3.06 2.75 2r53B1 PHE 40 HD2 -0.16 0.02 -0.13 -0.04 7.28 6.97 2r53B1 PHE 40 HE2 0.08 0.05 -0.16 -0.04 7.38 7.31 2r53B1 PHE 40 HZ -0.08 0.03 -0.14 -0.04 7.32 7.09 2r53B1 GLN 41 H -0.04 0.17 -0.37 -0.55 8.47 7.68 2r53B1 GLN 41 HA -0.00 -0.02 0.49 -0.75 4.36 4.07 2r53B1 GLN 41 HB2 0.01 0.05 0.11 -0.04 2.15 2.29 2r53B1 GLN 41 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 2r53B1 GLN 41 HG2 -0.00 0.04 -0.07 -0.04 2.40 2.33 2r53B1 GLN 41 HG3 0.02 -0.02 0.07 -0.04 2.39 2.41 2r53B1 GLN 41 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2r53B1 GLN 41 HE22 0.03 -0.00 0.01 -0.04 7.69 7.68 2r53B1 ASP 42 H -0.13 0.27 -0.13 -0.55 8.40 7.86 2r53B1 ASP 42 HA -0.07 0.12 0.52 -0.75 4.63 4.44 2r53B1 ASP 42 HB2 -0.17 0.08 0.19 -0.04 2.71 2.77 2r53B1 ASP 42 HB3 -0.13 0.04 0.04 -0.04 2.70 2.62 2r53B1 LEU 43 H -0.31 0.11 -0.27 -0.55 8.37 7.36 2r53B1 LEU 43 HA -0.31 0.14 0.56 -0.75 4.35 3.99 2r53B1 LEU 43 HB2 -1.04 -0.05 0.08 -0.04 1.64 0.59 2r53B1 LEU 43 HB3 -1.65 0.03 0.01 -0.04 1.64 -0.01 2r53B1 LEU 43 HG -0.51 -0.00 -0.08 -0.04 1.64 1.01 2r53B1 LEU 43 HD13 -1.04 -0.01 -0.09 -0.04 0.93 -0.25 2r53B1 LEU 43 HD23 -0.36 0.02 -0.03 -0.04 0.89 0.48 2r53B1 GLY 44 H -0.13 0.14 -0.38 -0.55 8.43 7.51 2r53B1 GLY 44 HA2 0.08 0.04 0.30 -0.51 4.01 3.92 2r53B1 GLY 44 HA3 0.16 0.18 0.71 -0.51 4.01 4.56 2r53B1 TRP 45 H -0.04 0.58 0.13 -0.55 7.97 8.09 2r53B1 TRP 45 HA -0.23 0.23 0.87 -0.75 4.62 4.74 2r53B1 TRP 45 HB2 -0.50 -0.03 0.03 -0.04 3.23 2.69 2r53B1 TRP 45 HB3 -1.77 -0.01 0.11 -0.04 3.23 1.52 2r53B1 TRP 45 HD1 0.21 0.07 -0.82 -0.04 7.22 6.63 2r53B1 TRP 45 HE1 0.14 0.08 -0.10 -0.04 10.20 10.28 2r53B1 TRP 45 HE3 -0.41 -0.03 -0.06 -0.04 7.59 7.05 2r53B1 TRP 45 HZ2 0.07 0.03 -0.04 -0.04 7.44 7.45 2r53B1 TRP 45 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.03 2r53B1 TRP 45 HH2 0.02 0.02 -0.05 -0.04 7.19 7.14 2r53B1 GLN 46 H 0.01 0.15 -0.20 -0.55 8.47 7.89 2r53B1 GLN 46 HA -0.07 0.12 0.34 -0.75 4.36 4.00 2r53B1 GLN 46 HB2 0.03 0.08 0.03 -0.04 2.15 2.24 2r53B1 GLN 46 HB3 0.02 -0.12 0.01 -0.04 2.02 1.88 2r53B1 GLN 46 HG2 0.06 0.04 -0.12 -0.04 2.40 2.34 2r53B1 GLN 46 HG3 0.04 0.03 -0.03 -0.04 2.39 2.39 2r53B1 GLN 46 HE21 0.04 0.14 0.11 -0.04 6.97 7.22 2r53B1 GLN 46 HE22 0.03 -0.02 0.05 -0.04 7.69 7.71 2r53B1 ASP 47 H 0.06 0.11 -0.24 -0.55 8.40 7.78 2r53B1 ASP 47 HA 0.12 0.11 0.40 -0.75 4.63 4.50 2r53B1 ASP 47 HB2 0.26 0.04 -0.01 -0.04 2.71 2.96 2r53B1 ASP 47 HB3 0.16 -0.01 0.06 -0.04 2.70 2.88 2r53B1 TRP 48 H -0.41 0.13 -0.33 -0.55 7.97 6.81 2r53B1 TRP 48 HA 0.23 0.25 1.01 -0.75 4.62 5.35 2r53B1 TRP 48 HB2 0.19 0.07 0.12 -0.04 3.23 3.56 2r53B1 TRP 48 HB3 0.12 0.02 -0.02 -0.04 3.23 3.31 2r53B1 TRP 48 HD1 0.08 -0.09 -0.12 -0.04 7.22 7.04 2r53B1 TRP 48 HE1 0.07 0.09 0.05 -0.04 10.20 10.37 2r53B1 TRP 48 HE3 0.01 -0.01 -0.15 -0.04 7.59 7.40 2r53B1 TRP 48 HZ2 -0.68 0.03 -0.05 -0.04 7.44 6.70 2r53B1 TRP 48 HZ3 -0.55 -0.03 -0.09 -0.04 7.13 6.42 2r53B1 TRP 48 HH2 -1.21 -0.01 -0.05 -0.04 7.19 5.87 2r53B1 ILE 49 H -0.29 0.24 -0.02 -0.55 8.25 7.62 2r53B1 ILE 49 HA 0.04 0.04 0.90 -0.75 4.18 4.40 2r53B1 ILE 49 HB -0.34 0.00 0.10 -0.04 1.89 1.61 2r53B1 ILE 49 HG12 -0.38 -0.00 -0.07 -0.04 1.49 0.99 2r53B1 ILE 49 HG13 -1.11 -0.00 -0.06 -0.04 1.21 -0.00 2r53B1 ILE 49 HG23 -0.24 -0.01 -0.24 -0.04 0.93 0.40 2r53B1 ILE 49 HD13 -1.09 -0.03 -0.08 -0.04 0.88 -0.36 2r53B1 ILE 50 H 0.03 0.33 0.42 -0.55 8.25 8.48 2r53B1 ILE 50 HA 0.05 0.08 0.51 -0.75 4.18 4.07 2r53B1 ILE 50 HB -0.09 0.06 0.05 -0.04 1.89 1.87 2r53B1 ILE 50 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 2r53B1 ILE 50 HG13 -0.14 0.02 -0.02 -0.04 1.21 1.03 2r53B1 ILE 50 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2r53B1 ILE 50 HD13 -1.00 -0.02 -0.16 -0.04 0.88 -0.33 2r53B1 ALA 51 H 0.02 0.46 0.30 -0.55 8.40 8.63 2r53B1 ALA 51 HA 0.08 0.05 0.56 -0.75 4.34 4.29 2r53B1 ALA 51 HB3 0.04 0.00 -0.02 -0.04 1.41 1.39 2r53B1 PRO 52 HA 0.11 0.09 0.41 -0.51 4.44 4.55 2r53B1 PRO 52 HB2 0.15 -0.03 0.25 -0.04 2.28 2.62 2r53B1 PRO 52 HB3 0.11 0.03 0.20 -0.04 2.02 2.32 2r53B1 PRO 52 HG2 0.32 -0.05 0.01 -0.04 2.03 2.27 2r53B1 PRO 52 HG3 0.13 0.06 0.15 -0.04 2.03 2.33 2r53B1 PRO 52 HD2 0.16 0.11 0.60 -0.04 3.68 4.50 2r53B1 PRO 52 HD3 0.09 0.16 0.20 -0.04 3.65 4.06 2r53B1 LYS 53 H 0.14 0.15 0.18 -0.55 8.42 8.33 2r53B1 LYS 53 HA 0.25 0.24 0.73 -0.75 4.32 4.79 2r53B1 LYS 53 HB2 0.11 -0.01 0.09 -0.04 1.87 2.02 2r53B1 LYS 53 HB3 0.10 -0.07 0.19 -0.04 1.79 1.97 2r53B1 LYS 53 HG2 0.09 -0.03 0.05 -0.04 1.46 1.52 2r53B1 LYS 53 HG3 0.07 -0.01 0.05 -0.04 1.46 1.53 2r53B1 LYS 53 HD2 0.08 -0.08 0.05 -0.04 1.69 1.70 2r53B1 LYS 53 HD3 0.11 0.09 -0.23 -0.04 1.68 1.60 2r53B1 LYS 53 HE2 0.07 -0.01 0.07 -0.04 2.99 3.08 2r53B1 LYS 53 HE3 0.06 -0.11 0.05 -0.04 2.99 2.94 2r53B1 GLY 54 H 0.12 0.24 -0.08 -0.55 8.43 8.16 2r53B1 GLY 54 HA2 -0.72 0.06 0.47 -0.51 4.01 3.32 2r53B1 GLY 54 HA3 -0.30 0.03 0.52 -0.51 4.01 3.75 2r53B1 TYR 55 H -1.00 0.59 0.34 -0.55 8.29 7.67 2r53B1 TYR 55 HA -0.02 0.05 0.42 -0.75 4.56 4.26 2r53B1 TYR 55 HB2 -0.04 -0.01 0.12 -0.04 3.06 3.10 2r53B1 TYR 55 HB3 -0.06 0.17 -0.07 -0.04 2.98 2.98 2r53B1 TYR 55 HD2 -0.30 -0.02 -0.30 -0.04 7.15 6.49 2r53B1 TYR 55 HE2 -0.16 0.13 -0.14 -0.04 6.85 6.64 2r53B1 ALA 56 H 0.12 0.19 0.14 -0.55 8.40 8.31 2r53B1 ALA 56 HA -0.07 0.03 0.77 -0.75 4.34 4.31 2r53B1 ALA 56 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 2r53B1 ALA 57 H -0.35 0.33 0.50 -0.55 8.40 8.34 2r53B1 ALA 57 HA -0.02 0.17 0.85 -0.75 4.34 4.59 2r53B1 ALA 57 HB3 -0.35 -0.01 0.14 -0.04 1.41 1.15 2r53B1 ASN 58 H -0.04 0.45 0.38 -0.55 8.53 8.78 2r53B1 ASN 58 HA 0.10 -0.07 0.45 -0.75 4.76 4.48 2r53B1 ASN 58 HB2 0.03 0.26 0.20 -0.04 2.88 3.32 2r53B1 ASN 58 HB3 0.00 0.02 0.22 -0.04 2.79 2.99 2r53B1 ASN 58 HD21 0.02 -0.11 -0.11 -0.04 7.03 6.80 2r53B1 ASN 58 HD22 0.03 0.31 -0.09 -0.04 7.74 7.94 2r53B1 TYR 59 H -0.06 0.50 0.31 -0.55 8.29 8.49 2r53B1 TYR 59 HA -0.02 0.07 0.39 -0.75 4.56 4.25 2r53B1 TYR 59 HB2 -0.05 -0.00 0.11 -0.04 3.06 3.08 2r53B1 TYR 59 HB3 -0.04 0.15 -0.13 -0.04 2.98 2.91 2r53B1 TYR 59 HD2 -0.07 0.05 -0.33 -0.04 7.15 6.76 2r53B1 TYR 59 HE2 -0.08 0.03 -0.18 -0.04 6.85 6.57 2r53B1 CYS 60 H 0.09 0.18 0.12 -0.55 8.50 8.34 2r53B1 CYS 60 HA -0.14 0.23 0.84 -0.75 4.58 4.76 2r53B1 CYS 60 HB2 0.00 0.12 -0.07 -0.04 2.97 2.98 2r53B1 CYS 60 HB3 -0.01 -0.02 -0.32 -0.04 2.97 2.57 2r53B1 ASP 61 H -0.18 0.50 0.28 -0.55 8.40 8.45 2r53B1 ASP 61 HA -0.08 0.07 0.55 -0.75 4.63 4.42 2r53B1 ASP 61 HB2 -0.17 0.06 -0.43 -0.04 2.71 2.12 2r53B1 ASP 61 HB3 -0.79 0.02 -0.10 -0.04 2.70 1.78 2r53B1 GLY 62 H -0.04 0.12 0.12 -0.55 8.43 8.09 2r53B1 GLY 62 HA2 0.01 0.08 0.29 -0.51 4.01 3.89 2r53B1 GLY 62 HA3 0.02 0.30 0.55 -0.51 4.01 4.37 2r53B1 GLU 63 H 0.01 0.43 0.12 -0.55 8.60 8.60 2r53B1 GLU 63 HA -0.02 0.09 0.51 -0.75 4.29 4.11 2r53B1 GLU 63 HB2 -0.02 0.01 -0.03 -0.04 2.09 2.01 2r53B1 GLU 63 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 2r53B1 GLU 63 HG2 0.00 0.10 -0.26 -0.04 2.34 2.14 2r53B1 GLU 63 HG3 -0.01 -0.03 -0.17 -0.04 2.34 2.09 2r53B1 CYS 64 H -0.06 0.21 0.05 -0.55 8.50 8.15 2r53B1 CYS 64 HA -0.05 0.15 0.86 -0.75 4.58 4.78 2r53B1 CYS 64 HB2 -0.07 0.17 0.06 -0.04 2.97 3.10 2r53B1 CYS 64 HB3 -0.08 -0.04 0.03 -0.04 2.97 2.83 2r53B1 SER 65 H -0.07 0.36 -0.10 -0.55 8.46 8.10 2r53B1 SER 65 HA -0.30 0.14 0.69 -0.75 4.49 4.26 2r53B1 SER 65 HB2 -0.06 -0.00 0.07 -0.04 3.95 3.92 2r53B1 SER 65 HB3 -0.06 -0.00 -0.20 -0.04 3.93 3.63 2r53B1 PHE 66 H -0.33 0.13 0.07 -0.55 8.34 7.65 2r53B1 PHE 66 HA 0.00 -0.12 0.25 -0.75 4.62 4.00 2r53B1 PHE 66 HB2 0.01 0.04 0.08 -0.04 3.15 3.23 2r53B1 PHE 66 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 2r53B1 PHE 66 HD2 0.01 -0.04 0.01 -0.04 7.28 7.22 2r53B1 PHE 66 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 2r53B1 PHE 66 HZ 0.00 0.09 -0.00 -0.04 7.32 7.38 2r53B1 PRO 67 HA 0.24 -0.05 0.39 -0.51 4.44 4.51 2r53B1 PRO 67 HB2 0.05 0.00 -0.10 -0.04 2.28 2.19 2r53B1 PRO 67 HB3 0.06 0.01 0.06 -0.04 2.02 2.11 2r53B1 PRO 67 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2r53B1 PRO 67 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 2r53B1 PRO 67 HD2 0.05 0.20 0.37 -0.04 3.68 4.26 2r53B1 PRO 67 HD3 0.06 0.05 0.15 -0.04 3.65 3.87 2r53B1 LEU 68 H 0.19 0.12 0.05 -0.55 8.37 8.19 2r53B1 LEU 68 HA 0.03 0.21 0.75 -0.75 4.35 4.59 2r53B1 LEU 68 HB2 0.13 -0.04 0.12 -0.04 1.64 1.81 2r53B1 LEU 68 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 2r53B1 LEU 68 HG 0.10 -0.08 -0.22 -0.04 1.64 1.40 2r53B1 LEU 68 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 2r53B1 LEU 68 HD23 -0.08 0.06 -0.23 -0.04 0.89 0.60 2r53B1 ASN 69 H 0.00 0.28 0.11 -0.55 8.53 8.38 2r53B1 ASN 69 HA -0.04 0.02 0.36 -0.75 4.76 4.35 2r53B1 ASN 69 HB2 -0.04 0.19 0.12 -0.04 2.88 3.10 2r53B1 ASN 69 HB3 -0.03 -0.04 0.09 -0.04 2.79 2.77 2r53B1 ASN 69 HD21 -0.29 0.01 0.02 -0.04 7.03 6.73 2r53B1 ASN 69 HD22 -0.11 0.05 0.00 -0.04 7.74 7.65 2r53B1 ALA 70 H -0.04 0.14 0.19 -0.55 8.40 8.15 2r53B1 ALA 70 HA 0.04 0.12 0.43 -0.75 4.34 4.18 2r53B1 ALA 70 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2r53B1 HIS 71 H 0.03 0.04 -0.24 -0.55 8.41 7.70 2r53B1 HIS 71 HA 0.00 0.10 0.41 -0.75 4.63 4.39 2r53B1 HIS 71 HB2 0.01 0.01 0.04 -0.04 3.26 3.27 2r53B1 HIS 71 HB3 0.01 0.06 0.02 -0.04 3.20 3.24 2r53B1 HIS 71 HD2 0.00 0.05 0.01 -0.04 6.97 6.99 2r53B1 HIS 71 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 2r53B1 MET 72 H 0.07 0.18 -0.29 -0.55 8.47 7.89 2r53B1 MET 72 HA 0.04 0.19 0.54 -0.75 4.52 4.54 2r53B1 MET 72 HB2 -0.00 -0.14 0.13 -0.04 2.15 2.10 2r53B1 MET 72 HB3 0.03 0.11 0.10 -0.04 2.03 2.23 2r53B1 MET 72 HG2 0.02 -0.07 0.04 -0.04 2.63 2.57 2r53B1 MET 72 HG3 0.01 0.04 -0.06 -0.04 2.56 2.51 2r53B1 MET 72 HE3 -0.03 -0.18 -0.00 -0.04 2.10 1.84 2r53B1 ASN 73 H 0.04 0.27 -0.53 -0.55 8.53 7.76 2r53B1 ASN 73 HA 0.01 0.01 0.30 -0.75 4.76 4.33 2r53B1 ASN 73 HB2 -0.00 0.09 -0.15 -0.04 2.88 2.78 2r53B1 ASN 73 HB3 0.00 -0.06 0.09 -0.04 2.79 2.77 2r53B1 ASN 73 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2r53B1 ASN 73 HD22 0.01 0.01 -0.14 -0.04 7.74 7.58 2r53B1 ALA 74 H -0.01 0.04 -0.11 -0.55 8.40 7.77 2r53B1 ALA 74 HA -0.11 0.17 0.45 -0.75 4.34 4.09 2r53B1 ALA 74 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.34 2r53B1 THR 75 H -0.05 0.12 0.21 -0.55 8.28 8.00 2r53B1 THR 75 HA 0.01 0.24 0.59 -0.75 4.39 4.47 2r53B1 THR 75 HB 0.04 -0.10 0.20 -0.04 4.32 4.42 2r53B1 THR 75 HG23 -0.01 0.07 0.08 -0.04 1.22 1.31 2r53B1 ASN 76 H 0.04 0.20 0.17 -0.55 8.53 8.40 2r53B1 ASN 76 HA 0.03 0.13 0.41 -0.75 4.76 4.58 2r53B1 ASN 76 HB2 0.05 -0.03 0.15 -0.04 2.88 3.01 2r53B1 ASN 76 HB3 0.03 0.04 0.01 -0.04 2.79 2.83 2r53B1 ASN 76 HD21 0.02 0.04 0.03 -0.04 7.03 7.09 2r53B1 ASN 76 HD22 0.03 0.00 0.05 -0.04 7.74 7.78 2r53B1 HIS 77 H 0.13 0.10 -0.09 -0.55 8.41 8.00 2r53B1 HIS 77 HA 0.02 0.11 0.39 -0.75 4.63 4.39 2r53B1 HIS 77 HB2 0.02 0.03 0.10 -0.04 3.26 3.37 2r53B1 HIS 77 HB3 0.02 -0.03 0.05 -0.04 3.20 3.20 2r53B1 HIS 77 HD2 0.02 0.01 0.01 -0.04 6.97 6.96 2r53B1 HIS 77 HE1 0.02 0.08 -0.05 -0.04 7.75 7.75 2r53B1 ALA 78 H 0.10 0.08 -0.31 -0.55 8.40 7.72 2r53B1 ALA 78 HA 0.09 0.08 0.36 -0.75 4.34 4.12 2r53B1 ALA 78 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 2r53B1 ILE 79 H 0.03 0.40 -0.25 -0.55 8.25 7.88 2r53B1 ILE 79 HA 0.10 0.03 0.40 -0.75 4.18 3.96 2r53B1 ILE 79 HB 0.06 0.10 0.14 -0.04 1.89 2.14 2r53B1 ILE 79 HG12 0.14 -0.05 -0.03 -0.04 1.49 1.52 2r53B1 ILE 79 HG13 0.06 0.08 -0.07 -0.04 1.21 1.25 2r53B1 ILE 79 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.95 2r53B1 ILE 79 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 2r53B1 VAL 80 H -0.02 0.49 -0.12 -0.55 8.24 8.05 2r53B1 VAL 80 HA 0.02 0.01 0.39 -0.75 4.13 3.81 2r53B1 VAL 80 HB -0.18 0.10 0.16 -0.04 2.12 2.15 2r53B1 VAL 80 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.77 2r53B1 VAL 80 HG23 -0.02 0.03 0.03 -0.04 0.95 0.96 2r53B1 GLN 81 H -0.13 0.54 -0.13 -0.55 8.47 8.21 2r53B1 GLN 81 HA -0.04 0.01 0.39 -0.75 4.36 3.97 2r53B1 GLN 81 HB2 -0.10 -0.01 0.08 -0.04 2.15 2.08 2r53B1 GLN 81 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2r53B1 GLN 81 HG2 0.01 0.12 -0.14 -0.04 2.40 2.36 2r53B1 GLN 81 HG3 0.04 -0.05 0.00 -0.04 2.39 2.33 2r53B1 GLN 81 HE21 0.04 -0.08 -0.25 -0.04 6.97 6.64 2r53B1 GLN 81 HE22 -0.00 0.53 -0.38 -0.04 7.69 7.80 2r53B1 THR 82 H -0.05 0.60 -0.13 -0.55 8.28 8.15 2r53B1 THR 82 HA -0.09 0.09 0.45 -0.75 4.39 4.09 2r53B1 THR 82 HB -0.36 0.04 0.11 -0.04 4.32 4.07 2r53B1 THR 82 HG23 -0.78 -0.01 -0.00 -0.04 1.22 0.39 2r53B1 LEU 83 H 0.11 0.43 -0.27 -0.55 8.37 8.09 2r53B1 LEU 83 HA 0.30 0.03 0.53 -0.75 4.35 4.47 2r53B1 LEU 83 HB2 0.30 0.01 0.11 -0.04 1.64 2.01 2r53B1 LEU 83 HB3 0.11 0.12 0.18 -0.04 1.64 2.01 2r53B1 LEU 83 HG 0.07 -0.01 -0.17 -0.04 1.64 1.49 2r53B1 LEU 83 HD13 0.09 -0.01 0.04 -0.04 0.93 1.00 2r53B1 LEU 83 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2r53B1 VAL 84 H 0.06 0.67 0.04 -0.55 8.24 8.46 2r53B1 VAL 84 HA 0.04 -0.03 0.43 -0.75 4.13 3.81 2r53B1 VAL 84 HB 0.03 0.11 0.12 -0.04 2.12 2.34 2r53B1 VAL 84 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.83 2r53B1 VAL 84 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 2r53B1 HIS 85 H 0.13 0.49 -0.41 -0.55 8.41 8.08 2r53B1 HIS 85 HA 0.03 0.11 0.27 -0.75 4.63 4.29 2r53B1 HIS 85 HB2 -0.00 0.12 -0.15 -0.04 3.26 3.19 2r53B1 HIS 85 HB3 -0.02 0.07 0.06 -0.04 3.20 3.26 2r53B1 HIS 85 HD2 -0.02 -0.02 -0.12 -0.04 6.97 6.77 2r53B1 HIS 85 HE1 -0.00 0.00 0.10 -0.04 7.75 7.81 2r53B1 LEU 86 H 0.07 0.28 -0.42 -0.55 8.37 7.75 2r53B1 LEU 86 HA -0.09 0.03 0.44 -0.75 4.35 3.98 2r53B1 LEU 86 HB2 0.10 0.21 0.22 -0.04 1.64 2.13 2r53B1 LEU 86 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 2r53B1 LEU 86 HG 0.13 0.17 0.12 -0.04 1.64 2.01 2r53B1 LEU 86 HD13 0.23 -0.04 0.04 -0.04 0.93 1.12 2r53B1 LEU 86 HD23 0.06 -0.02 0.04 -0.04 0.89 0.94 2r53B1 MET 87 H 0.01 0.27 -0.18 -0.55 8.47 8.02 2r53B1 MET 87 HA -0.00 0.04 0.55 -0.75 4.52 4.36 2r53B1 MET 87 HB2 0.01 0.06 0.15 -0.04 2.15 2.33 2r53B1 MET 87 HB3 0.00 -0.06 0.02 -0.04 2.03 1.95 2r53B1 MET 87 HG2 0.01 -0.04 0.02 -0.04 2.63 2.57 2r53B1 MET 87 HG3 0.03 0.06 0.03 -0.04 2.56 2.64 2r53B1 MET 87 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2r53B1 ASN 88 H -0.00 0.61 -0.10 -0.55 8.53 8.50 2r53B1 ASN 88 HA 0.07 0.15 0.87 -0.75 4.76 5.10 2r53B1 ASN 88 HB2 0.08 0.08 0.16 -0.04 2.88 3.16 2r53B1 ASN 88 HB3 0.16 -0.11 0.14 -0.04 2.79 2.94 2r53B1 ASN 88 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 2r53B1 ASN 88 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.65 2r53B1 PRO 89 HA -0.43 0.24 0.45 -0.51 4.44 4.19 2r53B1 PRO 89 HB2 -0.07 -0.08 0.00 -0.04 2.28 2.08 2r53B1 PRO 89 HB3 -0.20 -0.02 0.10 -0.04 2.02 1.86 2r53B1 PRO 89 HG2 -0.08 -0.05 0.04 -0.04 2.03 1.90 2r53B1 PRO 89 HG3 -0.21 0.21 0.08 -0.04 2.03 2.07 2r53B1 PRO 89 HD2 -0.00 -0.01 0.01 -0.04 3.68 3.64 2r53B1 PRO 89 HD3 -0.04 0.17 -1.11 -0.04 3.65 2.62 2r53B1 GLU 90 H 0.06 0.04 -0.47 -0.55 8.60 7.68 2r53B1 GLU 90 HA -0.12 0.20 0.74 -0.75 4.29 4.35 2r53B1 GLU 90 HB2 -0.11 -0.02 0.00 -0.04 2.09 1.92 2r53B1 GLU 90 HB3 -0.42 -0.01 -0.02 -0.04 1.99 1.50 2r53B1 GLU 90 HG2 -0.52 0.02 0.09 -0.04 2.34 1.88 2r53B1 GLU 90 HG3 -0.19 0.00 0.06 -0.04 2.34 2.17 2r53B1 TYR 91 H 0.20 0.52 -0.05 -0.55 8.29 8.41 2r53B1 TYR 91 HA 0.02 0.21 1.02 -0.75 4.56 5.06 2r53B1 TYR 91 HB2 0.01 0.04 0.04 -0.04 3.06 3.11 2r53B1 TYR 91 HB3 0.01 -0.04 0.12 -0.04 2.98 3.03 2r53B1 TYR 91 HD2 0.00 -0.00 -0.03 -0.04 7.15 7.07 2r53B1 TYR 91 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2r53B1 VAL 92 H 0.13 0.35 -0.06 -0.55 8.24 8.11 2r53B1 VAL 92 HA 0.10 0.13 0.72 -0.75 4.13 4.32 2r53B1 VAL 92 HB 0.13 0.01 -0.10 -0.04 2.12 2.12 2r53B1 VAL 92 HG13 0.08 0.04 -0.10 -0.04 0.97 0.96 2r53B1 VAL 92 HG23 0.10 -0.04 -0.25 -0.04 0.95 0.71 2r53B1 PRO 93 HA 0.04 0.10 0.57 -0.51 4.44 4.64 2r53B1 PRO 93 HB2 -0.03 0.11 0.03 -0.04 2.28 2.35 2r53B1 PRO 93 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 2r53B1 PRO 93 HG2 0.02 0.04 -0.06 -0.04 2.03 1.97 2r53B1 PRO 93 HG3 0.02 -0.01 0.00 -0.04 2.03 2.00 2r53B1 PRO 93 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 2r53B1 PRO 93 HD3 0.05 0.13 0.00 -0.04 3.65 3.79 2r53B1 LYS 94 H -0.34 0.04 0.15 -0.55 8.42 7.71 2r53B1 LYS 94 HA -0.37 0.11 0.48 -0.75 4.32 3.78 2r53B1 LYS 94 HB2 -0.22 -0.01 0.07 -0.04 1.87 1.67 2r53B1 LYS 94 HB3 -0.27 0.12 0.17 -0.04 1.79 1.77 2r53B1 LYS 94 HG2 -1.61 0.06 0.04 -0.04 1.46 -0.09 2r53B1 LYS 94 HG3 -0.54 -0.05 0.12 -0.04 1.46 0.94 2r53B1 LYS 94 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 2r53B1 LYS 94 HD3 -0.14 -0.07 0.02 -0.04 1.68 1.45 2r53B1 LYS 94 HE2 0.11 0.02 -0.01 -0.04 2.99 3.07 2r53B1 LYS 94 HE3 -0.02 -0.10 -0.07 -0.04 2.99 2.76 2r53B1 PRO 95 HA 0.00 0.07 0.37 -0.51 4.44 4.37 2r53B1 PRO 95 HB2 -0.03 -0.07 -0.09 -0.04 2.28 2.05 2r53B1 PRO 95 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2r53B1 PRO 95 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 2r53B1 PRO 95 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.98 2r53B1 PRO 95 HD2 -0.14 0.23 0.21 -0.04 3.68 3.94 2r53B1 PRO 95 HD3 -0.12 0.15 0.08 -0.04 3.65 3.72 2r53B1 CYS 96 H 0.03 0.42 0.16 -0.55 8.50 8.57 2r53B1 CYS 96 HA -0.01 0.22 1.02 -0.75 4.58 5.05 2r53B1 CYS 96 HB2 -0.01 0.02 0.04 -0.04 2.97 2.97 2r53B1 CYS 96 HB3 -0.00 0.02 -0.02 -0.04 2.97 2.92 2r53B1 CYS 97 H 0.00 0.18 0.08 -0.55 8.50 8.21 2r53B1 CYS 97 HA 0.07 0.15 0.42 -0.75 4.58 4.47 2r53B1 CYS 97 HB2 -0.00 0.13 -0.08 -0.04 2.97 2.98 2r53B1 CYS 97 HB3 -0.01 -0.01 -0.02 -0.04 2.97 2.89 2r53B1 ALA 98 H 0.13 0.75 0.38 -0.55 8.40 9.12 2r53B1 ALA 98 HA -0.05 0.15 0.82 -0.75 4.34 4.51 2r53B1 ALA 98 HB3 -0.33 0.00 -0.05 -0.04 1.41 1.00 2r53B1 PRO 99 HA 0.02 0.15 0.60 -0.51 4.44 4.71 2r53B1 PRO 99 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.20 2r53B1 PRO 99 HB3 0.01 0.00 -0.01 -0.04 2.02 1.99 2r53B1 PRO 99 HG2 -0.01 0.07 0.01 -0.04 2.03 2.07 2r53B1 PRO 99 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 2r53B1 PRO 99 HD2 -0.09 0.11 0.17 -0.04 3.68 3.82 2r53B1 PRO 99 HD3 -0.05 0.15 0.21 -0.04 3.65 3.92 2r53B1 THR 100 H 0.07 0.67 0.29 -0.55 8.28 8.76 2r53B1 THR 100 HA 0.17 0.19 0.81 -0.75 4.39 4.80 2r53B1 THR 100 HB 0.08 -0.01 -0.02 -0.04 4.32 4.33 2r53B1 THR 100 HG23 0.19 0.04 -0.29 -0.04 1.22 1.12 2r53B1 LYS 101 H 0.04 0.19 0.15 -0.55 8.42 8.25 2r53B1 LYS 101 HA 0.03 0.13 0.64 -0.75 4.32 4.36 2r53B1 LYS 101 HB2 0.03 0.04 -0.35 -0.04 1.87 1.55 2r53B1 LYS 101 HB3 0.03 -0.12 0.03 -0.04 1.79 1.68 2r53B1 LYS 101 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2r53B1 LYS 101 HG3 0.03 0.09 0.12 -0.04 1.46 1.65 2r53B1 LYS 101 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 2r53B1 LYS 101 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2r53B1 LYS 101 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 2r53B1 LYS 101 HE3 0.02 -0.03 -0.14 -0.04 2.99 2.80 2r53B1 LEU 102 H 0.03 0.23 0.18 -0.55 8.37 8.27 2r53B1 LEU 102 HA 0.04 0.27 1.23 -0.75 4.35 5.13 2r53B1 LEU 102 HB2 0.03 -0.09 -0.03 -0.04 1.64 1.52 2r53B1 LEU 102 HB3 0.05 0.02 -0.06 -0.04 1.64 1.61 2r53B1 LEU 102 HG 0.03 0.00 -0.30 -0.04 1.64 1.33 2r53B1 LEU 102 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 2r53B1 LEU 102 HD23 0.03 0.02 -0.25 -0.04 0.89 0.65 2r53B1 ASN 103 H 0.05 0.73 0.42 -0.55 8.53 9.19 2r53B1 ASN 103 HA 0.03 0.13 1.04 -0.75 4.76 5.21 2r53B1 ASN 103 HB2 0.05 0.02 0.14 -0.04 2.88 3.05 2r53B1 ASN 103 HB3 0.04 0.13 0.06 -0.04 2.79 2.98 2r53B1 ASN 103 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 2r53B1 ASN 103 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 2r53B1 ALA 104 H 0.03 0.13 0.19 -0.55 8.40 8.21 2r53B1 ALA 104 HA 0.05 0.05 0.66 -0.75 4.34 4.35 2r53B1 ALA 104 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.39 2r53B1 ILE 105 H 0.05 0.76 0.31 -0.55 8.25 8.81 2r53B1 ILE 105 HA 0.01 0.10 0.58 -0.75 4.18 4.13 2r53B1 ILE 105 HB -0.06 -0.01 0.11 -0.04 1.89 1.90 2r53B1 ILE 105 HG12 -0.08 0.04 -0.04 -0.04 1.49 1.37 2r53B1 ILE 105 HG13 0.02 -0.07 -0.36 -0.04 1.21 0.76 2r53B1 ILE 105 HG23 -0.02 0.01 -0.26 -0.04 0.93 0.62 2r53B1 ILE 105 HD13 -0.60 0.01 -0.14 -0.04 0.88 0.11 2r53B1 SER 106 H 0.01 0.18 0.19 -0.55 8.46 8.30 2r53B1 SER 106 HA -0.00 0.27 1.22 -0.75 4.49 5.22 2r53B1 SER 106 HB2 0.01 -0.02 0.09 -0.04 3.95 3.98 2r53B1 SER 106 HB3 0.00 0.04 -0.09 -0.04 3.93 3.84 2r53B1 VAL 107 H 0.02 0.75 0.44 -0.55 8.24 8.90 2r53B1 VAL 107 HA 0.07 0.35 1.22 -0.75 4.13 5.02 2r53B1 VAL 107 HB 0.22 -0.06 0.07 -0.04 2.12 2.31 2r53B1 VAL 107 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 2r53B1 VAL 107 HG23 0.15 -0.01 -0.22 -0.04 0.95 0.83 2r53B1 LEU 108 H 0.06 0.90 0.44 -0.55 8.37 9.23 2r53B1 LEU 108 HA -0.00 0.34 1.16 -0.75 4.35 5.09 2r53B1 LEU 108 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.59 2r53B1 LEU 108 HB3 -0.02 -0.10 0.27 -0.04 1.64 1.75 2r53B1 LEU 108 HG -0.17 -0.01 -0.15 -0.04 1.64 1.28 2r53B1 LEU 108 HD13 -0.11 0.05 -0.21 -0.04 0.93 0.61 2r53B1 LEU 108 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 2r53B1 TYR 109 H -0.25 0.74 0.43 -0.55 8.29 8.67 2r53B1 TYR 109 HA -0.09 -0.01 0.94 -0.75 4.56 4.64 2r53B1 TYR 109 HB2 0.24 0.21 0.08 -0.04 3.06 3.55 2r53B1 TYR 109 HB3 0.01 -0.04 -0.22 -0.04 2.98 2.69 2r53B1 TYR 109 HD2 0.15 0.13 -0.34 -0.04 7.15 7.06 2r53B1 TYR 109 HE2 0.01 -0.05 -0.17 -0.04 6.85 6.60 2r53B1 PHE 110 H 0.37 0.66 0.35 -0.55 8.34 9.16 2r53B1 PHE 110 HA -0.06 0.26 0.78 -0.75 4.62 4.84 2r53B1 PHE 110 HB2 0.19 0.03 0.26 -0.04 3.15 3.59 2r53B1 PHE 110 HB3 0.07 0.04 0.02 -0.04 3.06 3.15 2r53B1 PHE 110 HD2 0.06 0.07 -0.16 -0.04 7.28 7.20 2r53B1 PHE 110 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 2r53B1 PHE 110 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.24 2r53B1 ASP 111 H 0.03 0.47 0.25 -0.55 8.40 8.60 2r53B1 ASP 111 HA 0.17 0.18 0.58 -0.75 4.63 4.80 2r53B1 ASP 111 HB2 0.03 -0.07 0.19 -0.04 2.71 2.82 2r53B1 ASP 111 HB3 -0.01 0.10 0.08 -0.04 2.70 2.83 2r53B1 ASP 112 H -0.04 0.16 0.15 -0.55 8.40 8.12 2r53B1 ASP 112 HA -0.07 0.19 0.47 -0.75 4.63 4.46 2r53B1 ASP 112 HB2 -0.07 -0.02 0.10 -0.04 2.71 2.68 2r53B1 ASP 112 HB3 -0.08 0.05 0.11 -0.04 2.70 2.74 2r53B1 ASN 113 H -0.01 -0.02 -0.33 -0.55 8.53 7.63 2r53B1 ASN 113 HA -0.02 0.25 0.73 -0.75 4.76 4.97 2r53B1 ASN 113 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.79 2r53B1 ASN 113 HB3 -0.01 0.06 0.13 -0.04 2.79 2.93 2r53B1 ASN 113 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.94 2r53B1 ASN 113 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.72 2r53B1 SER 114 H 0.02 0.39 -0.48 -0.55 8.46 7.85 2r53B1 SER 114 HA 0.06 0.12 0.23 -0.75 4.49 4.14 2r53B1 SER 114 HB2 -0.02 0.20 -0.13 -0.04 3.95 3.96 2r53B1 SER 114 HB3 -0.04 -0.04 0.17 -0.04 3.93 3.98 2r53B1 ASN 115 H 0.05 -0.12 -0.36 -0.55 8.53 7.55 2r53B1 ASN 115 HA 0.05 0.15 0.58 -0.75 4.76 4.78 2r53B1 ASN 115 HB2 -0.02 -0.13 0.01 -0.04 2.88 2.70 2r53B1 ASN 115 HB3 -0.03 0.07 -0.02 -0.04 2.79 2.78 2r53B1 ASN 115 HD21 -0.01 0.06 -0.03 -0.04 7.03 7.01 2r53B1 ASN 115 HD22 -0.01 -0.11 -0.03 -0.04 7.74 7.54 2r53B1 VAL 116 H -0.02 0.16 0.16 -0.55 8.24 7.99 2r53B1 VAL 116 HA -0.31 0.22 0.79 -0.75 4.13 4.08 2r53B1 VAL 116 HB -0.11 -0.04 0.16 -0.04 2.12 2.09 2r53B1 VAL 116 HG13 -0.31 -0.00 -0.15 -0.04 0.97 0.46 2r53B1 VAL 116 HG23 -0.10 0.02 -0.03 -0.04 0.95 0.79 2r53B1 ILE 117 H -0.48 0.84 0.39 -0.55 8.25 8.45 2r53B1 ILE 117 HA -0.18 0.17 1.03 -0.75 4.18 4.45 2r53B1 ILE 117 HB -0.86 0.02 0.02 -0.04 1.89 1.03 2r53B1 ILE 117 HG12 -0.15 0.05 -0.27 -0.04 1.49 1.08 2r53B1 ILE 117 HG13 -0.28 -0.00 -0.42 -0.04 1.21 0.46 2r53B1 ILE 117 HG23 -0.09 0.00 -0.14 -0.04 0.93 0.67 2r53B1 ILE 117 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.62 2r53B1 LEU 118 H -0.10 0.23 0.19 -0.55 8.37 8.14 2r53B1 LEU 118 HA -0.03 0.28 1.01 -0.75 4.35 4.86 2r53B1 LEU 118 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.54 2r53B1 LEU 118 HB3 -0.05 -0.03 0.17 -0.04 1.64 1.69 2r53B1 LEU 118 HG -0.03 -0.02 -0.24 -0.04 1.64 1.30 2r53B1 LEU 118 HD13 -0.01 0.03 -0.20 -0.04 0.93 0.71 2r53B1 LEU 118 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.76 2r53B1 LYS 119 H 0.03 0.87 0.37 -0.55 8.42 9.14 2r53B1 LYS 119 HA -0.11 0.15 1.00 -0.75 4.32 4.61 2r53B1 LYS 119 HB2 0.08 -0.02 -0.14 -0.04 1.87 1.74 2r53B1 LYS 119 HB3 -0.34 -0.00 0.02 -0.04 1.79 1.42 2r53B1 LYS 119 HG2 -0.56 0.06 -0.13 -0.04 1.46 0.78 2r53B1 LYS 119 HG3 -0.16 0.00 0.06 -0.04 1.46 1.32 2r53B1 LYS 119 HD2 -0.24 0.00 -0.08 -0.04 1.69 1.32 2r53B1 LYS 119 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.49 2r53B1 LYS 119 HE2 0.29 -0.01 -0.11 -0.04 2.99 3.12 2r53B1 LYS 119 HE3 0.14 -0.01 -0.06 -0.04 2.99 3.02 2r53B1 LYS 120 H -0.17 0.18 0.15 -0.55 8.42 8.03 2r53B1 LYS 120 HA -0.09 0.18 0.91 -0.75 4.32 4.57 2r53B1 LYS 120 HB2 -0.05 -0.00 0.01 -0.04 1.87 1.78 2r53B1 LYS 120 HB3 -0.07 -0.01 0.17 -0.04 1.79 1.83 2r53B1 LYS 120 HG2 -0.02 -0.02 -0.39 -0.04 1.46 1.00 2r53B1 LYS 120 HG3 -0.01 -0.00 -0.19 -0.04 1.46 1.22 2r53B1 LYS 120 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.59 2r53B1 LYS 120 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2r53B1 LYS 120 HE2 0.01 -0.06 -0.11 -0.04 2.99 2.79 2r53B1 LYS 120 HE3 0.00 0.01 -0.11 -0.04 2.99 2.85 2r53B1 TYR 121 H 0.03 0.91 0.40 -0.55 8.29 9.08 2r53B1 TYR 121 HA 0.00 0.11 0.90 -0.75 4.56 4.82 2r53B1 TYR 121 HB2 -0.03 0.01 0.14 -0.04 3.06 3.14 2r53B1 TYR 121 HB3 0.00 0.10 -0.04 -0.04 2.98 2.99 2r53B1 TYR 121 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.07 2r53B1 TYR 121 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 2r53B1 ARG 122 H 0.10 0.18 0.12 -0.55 8.46 8.31 2r53B1 ARG 122 HA 0.06 -0.04 0.68 -0.75 4.34 4.28 2r53B1 ARG 122 HB2 0.04 -0.00 0.04 -0.04 1.90 1.94 2r53B1 ARG 122 HB3 0.03 -0.00 0.06 -0.04 1.80 1.85 2r53B1 ARG 122 HG2 0.05 0.01 0.13 -0.04 1.67 1.82 2r53B1 ARG 122 HG3 0.06 0.05 -0.04 -0.04 1.67 1.70 2r53B1 ARG 122 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2r53B1 ARG 122 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2r53B1 ASN 123 H 0.05 0.06 -0.08 -0.55 8.53 8.01 2r53B1 ASN 123 HA 0.05 -0.04 0.14 -0.75 4.76 4.16 2r53B1 ASN 123 HB2 0.05 0.17 -0.17 -0.04 2.88 2.89 2r53B1 ASN 123 HB3 0.04 0.03 0.09 -0.04 2.79 2.91 2r53B1 ASN 123 HD21 0.03 0.01 -0.07 -0.04 7.03 6.95 2r53B1 ASN 123 HD22 0.03 0.05 -0.14 -0.04 7.74 7.64 2r53B1 MET 124 H 0.07 0.18 -0.09 -0.55 8.47 8.08 2r53B1 MET 124 HA 0.10 0.20 0.82 -0.75 4.52 4.89 2r53B1 MET 124 HB2 0.04 0.05 -0.03 -0.04 2.15 2.17 2r53B1 MET 124 HB3 0.05 -0.05 -0.08 -0.04 2.03 1.92 2r53B1 MET 124 HG2 0.09 0.09 -0.66 -0.04 2.63 2.11 2r53B1 MET 124 HG3 0.06 0.00 -0.10 -0.04 2.56 2.48 2r53B1 MET 124 HE3 -0.14 -0.02 -0.09 -0.04 2.10 1.81 2r53B1 VAL 125 H 0.09 0.22 0.24 -0.55 8.24 8.24 2r53B1 VAL 125 HA 0.13 0.36 1.10 -0.75 4.13 4.96 2r53B1 VAL 125 HB 0.08 -0.16 0.24 -0.04 2.12 2.24 2r53B1 VAL 125 HG13 0.08 0.04 -0.11 -0.04 0.97 0.93 2r53B1 VAL 125 HG23 0.20 0.02 -0.09 -0.04 0.95 1.03 2r53B1 VAL 126 H 0.06 0.70 0.21 -0.55 8.24 8.66 2r53B1 VAL 126 HA 0.04 0.05 0.85 -0.75 4.13 4.32 2r53B1 VAL 126 HB 0.03 -0.05 -0.10 -0.04 2.12 1.95 2r53B1 VAL 126 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 2r53B1 VAL 126 HG23 0.04 0.11 -0.07 -0.04 0.95 0.98 2r53B1 ARG 127 H 0.03 0.76 0.46 -0.55 8.46 9.17 2r53B1 ARG 127 HA 0.02 0.16 0.79 -0.75 4.34 4.55 2r53B1 ARG 127 HB2 0.03 0.00 -0.00 -0.04 1.90 1.88 2r53B1 ARG 127 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 2r53B1 ARG 127 HG2 0.04 0.00 -0.18 -0.04 1.67 1.48 2r53B1 ARG 127 HG3 0.03 -0.03 -0.13 -0.04 1.67 1.50 2r53B1 ARG 127 HD2 0.03 0.11 -0.25 -0.04 3.22 3.07 2r53B1 ARG 127 HD3 0.04 -0.03 -0.13 -0.04 3.22 3.07 2r53B1 ALA 128 H 0.03 0.26 0.27 -0.55 8.40 8.42 2r53B1 ALA 128 HA 0.03 0.17 0.79 -0.75 4.34 4.57 2r53B1 ALA 128 HB3 0.03 0.03 -0.06 -0.04 1.41 1.38 2r53B1 CYS 129 H 0.04 0.19 0.13 -0.55 8.50 8.31 2r53B1 CYS 129 HA 0.07 0.17 0.92 -0.75 4.58 4.99 2r53B1 CYS 129 HB2 0.03 -0.05 -0.21 -0.04 2.97 2.70 2r53B1 CYS 129 HB3 0.04 0.03 -0.20 -0.04 2.97 2.80 2r53B1 GLY 130 H 0.18 0.57 0.22 -0.55 8.43 8.85 2r53B1 GLY 130 HA2 0.04 0.04 0.44 -0.51 4.01 4.02 2r53B1 GLY 130 HA3 0.04 0.18 0.22 -0.51 4.01 3.94 2r53B1 CYS 131 H -0.05 0.13 0.04 -0.55 8.50 8.07 2r53B1 CYS 131 HA 0.09 0.20 0.48 -0.75 4.58 4.60 2r53B1 CYS 131 HB2 -0.05 -0.07 0.07 -0.04 2.97 2.87 2r53B1 CYS 131 HB3 -0.03 0.05 -0.11 -0.04 2.97 2.83 2r53B1 HIS 132 H 0.22 0.68 0.18 -0.55 8.41 8.94 2r53B1 HIS 132 HA 0.02 0.14 0.77 -0.75 4.63 4.80 2r53B1 HIS 132 HB2 -0.00 0.05 0.07 -0.04 3.26 3.34 2r53B1 HIS 132 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.16 2r53B1 HIS 132 HD2 0.00 -0.06 -0.07 -0.04 6.97 6.80 2r53B1 HIS 132 HE1 0.01 0.04 -0.24 -0.04 7.75 7.51