============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 21 0.840 66.159 34.444 38.271 -99.200 -91.000 PHE 37 1.000 73.309 34.494 48.217 -99.200 -91.000 TYR 44 0.840 53.833 21.970 40.072 -99.200 -91.000 PHE 49 1.000 58.964 22.225 45.365 -99.200 -91.000 TRP 52 1.040 68.300 28.757 49.539 -99.200 -91.000 TRP6 52 1.020 69.025 30.866 50.337 -99.200 -91.000 TRP 64 1.040 78.885 24.655 44.746 -99.200 -91.000 TRP6 64 1.020 79.168 22.932 43.147 -99.200 -91.000 HIS 66 0.900 80.832 28.683 53.706 -99.200 -91.000 TYR 67 0.840 75.304 28.657 49.372 -99.200 -91.000 TYR 68 0.840 77.576 20.491 50.810 -99.200 -91.000 PHE 76 1.000 75.650 17.915 39.625 -99.200 -91.000 HIS 94 0.900 79.164 9.684 42.562 -99.200 -91.000 PHE 110 1.000 65.385 20.058 36.699 -99.200 -91.000 HIS 123 0.900 69.883 5.864 27.031 -99.200 -91.000 TRP 139 1.040 69.681 6.959 42.018 -99.200 -91.000 TRP6 139 1.020 69.324 6.548 39.714 -99.200 -91.000 TYR 140 0.840 62.970 10.775 37.040 -99.200 -91.000 TYR 153 0.840 56.109 24.455 36.897 -99.200 -91.000 TRP 158 1.040 61.537 11.744 41.624 -99.200 -91.000 TRP6 158 1.020 63.343 12.354 43.012 -99.200 -91.000 TYR 163 0.840 60.378 16.514 52.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5xA1 ASN 11 HA -0.02 0.18 0.31 -0.75 4.76 4.48 2j5xA1 LYS 12 H -0.03 0.19 0.20 -0.55 8.42 8.23 2j5xA1 LYS 12 HA -0.01 0.04 0.61 -0.75 4.32 4.22 2j5xA1 GLU 13 H -0.00 0.13 0.21 -0.55 8.60 8.39 2j5xA1 GLU 13 HA -0.09 0.23 1.09 -0.75 4.29 4.76 2j5xA1 GLU 13 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 2j5xA1 GLU 13 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2j5xA1 GLU 13 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 2j5xA1 GLU 13 HG3 0.02 -0.01 0.09 -0.04 2.34 2.40 2j5xA1 MET 14 H -0.11 0.61 0.26 -0.55 8.47 8.68 2j5xA1 MET 14 HA -0.15 0.13 0.85 -0.75 4.52 4.60 2j5xA1 MET 14 HB2 -0.42 0.11 -0.27 -0.04 2.15 1.52 2j5xA1 MET 14 HB3 -0.39 -0.07 -0.06 -0.04 2.03 1.47 2j5xA1 MET 14 HG2 -0.09 -0.09 -0.32 -0.04 2.63 2.09 2j5xA1 MET 14 HG3 -0.41 0.01 -0.02 -0.04 2.56 2.10 2j5xA1 MET 14 HE3 -0.23 -0.03 -0.29 -0.04 2.10 1.51 2j5xA1 ARG 15 H -0.01 0.23 0.19 -0.55 8.46 8.32 2j5xA1 ARG 15 HA 0.17 0.11 0.84 -0.75 4.34 4.71 2j5xA1 ARG 15 HB2 0.11 -0.02 0.08 -0.04 1.90 2.03 2j5xA1 ARG 15 HB3 0.05 0.10 0.15 -0.04 1.80 2.07 2j5xA1 ARG 15 HG2 0.09 -0.06 -0.41 -0.04 1.67 1.25 2j5xA1 ARG 15 HG3 0.22 0.04 -0.04 -0.04 1.67 1.85 2j5xA1 ARG 15 HD2 -0.00 -0.02 -0.11 -0.04 3.22 3.05 2j5xA1 ARG 15 HD3 -0.03 0.01 -0.35 -0.04 3.22 2.80 2j5xA1 ILE 16 H 0.23 0.80 0.40 -0.55 8.25 9.13 2j5xA1 ILE 16 HA 0.10 0.30 1.05 -0.75 4.18 4.87 2j5xA1 ILE 16 HB 0.15 -0.08 -0.05 -0.04 1.89 1.87 2j5xA1 ILE 16 HG12 0.24 0.04 -0.29 -0.04 1.49 1.43 2j5xA1 ILE 16 HG13 0.25 -0.05 -0.16 -0.04 1.21 1.22 2j5xA1 ILE 16 HG23 0.06 -0.01 -0.28 -0.04 0.93 0.67 2j5xA1 ILE 16 HD13 0.10 0.03 -0.17 -0.04 0.88 0.80 2j5xA1 LEU 17 H 0.08 0.55 0.37 -0.55 8.37 8.82 2j5xA1 LEU 17 HA 0.13 0.11 1.04 -0.75 4.35 4.89 2j5xA1 LEU 17 HB2 0.06 0.09 0.02 -0.04 1.64 1.77 2j5xA1 LEU 17 HB3 0.04 -0.00 0.13 -0.04 1.64 1.77 2j5xA1 LEU 17 HG -0.10 -0.06 -0.20 -0.04 1.64 1.23 2j5xA1 LEU 17 HD13 -0.10 0.02 0.02 -0.04 0.93 0.82 2j5xA1 LEU 17 HD23 0.15 0.04 -0.21 -0.04 0.89 0.83 2j5xA1 MET 18 H -0.02 0.62 0.33 -0.55 8.47 8.85 2j5xA1 MET 18 HA -0.07 0.34 1.20 -0.75 4.52 5.24 2j5xA1 MET 18 HB2 -0.01 -0.04 -0.14 -0.04 2.15 1.92 2j5xA1 MET 18 HB3 -0.04 0.01 0.11 -0.04 2.03 2.06 2j5xA1 MET 18 HG2 -0.08 -0.15 -0.18 -0.04 2.63 2.18 2j5xA1 MET 18 HG3 -0.04 0.20 -0.02 -0.04 2.56 2.67 2j5xA1 MET 18 HE3 -0.07 -0.04 -0.18 -0.04 2.10 1.76 2j5xA1 LEU 19 H -0.18 0.58 0.39 -0.55 8.37 8.62 2j5xA1 LEU 19 HA -0.50 0.21 0.96 -0.75 4.35 4.26 2j5xA1 LEU 19 HB2 -0.46 0.02 -0.02 -0.04 1.64 1.14 2j5xA1 LEU 19 HB3 -1.86 -0.03 0.11 -0.04 1.64 -0.17 2j5xA1 LEU 19 HG -0.34 -0.02 -0.33 -0.04 1.64 0.91 2j5xA1 LEU 19 HD13 -0.48 0.01 -0.08 -0.04 0.93 0.34 2j5xA1 LEU 19 HD23 -0.82 0.11 -0.21 -0.04 0.89 -0.07 2j5xA1 GLY 20 H -0.44 0.31 0.20 -0.55 8.43 7.95 2j5xA1 GLY 20 HA2 -1.02 0.06 0.45 -0.51 4.01 2.99 2j5xA1 GLY 20 HA3 -0.51 0.10 0.51 -0.51 4.01 3.60 2j5xA1 LEU 21 H -0.09 0.14 0.18 -0.55 8.37 8.06 2j5xA1 LEU 21 HA 0.18 0.19 0.51 -0.75 4.35 4.48 2j5xA1 LEU 21 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2j5xA1 LEU 21 HB3 0.06 -0.01 0.14 -0.04 1.64 1.79 2j5xA1 LEU 21 HG 0.10 0.00 0.13 -0.04 1.64 1.83 2j5xA1 LEU 21 HD13 0.06 0.00 0.03 -0.04 0.93 0.99 2j5xA1 LEU 21 HD23 0.19 0.01 -0.06 -0.04 0.89 0.99 2j5xA1 ASP 22 H 0.07 0.25 0.02 -0.55 8.40 8.19 2j5xA1 ASP 22 HA 0.05 -0.08 0.47 -0.75 4.63 4.33 2j5xA1 ASP 22 HB2 0.02 0.03 -0.00 -0.04 2.71 2.72 2j5xA1 ASP 22 HB3 0.04 -0.05 -0.04 -0.04 2.70 2.61 2j5xA1 ALA 23 H 0.01 0.05 0.17 -0.55 8.40 8.08 2j5xA1 ALA 23 HA -0.01 -0.04 0.29 -0.75 4.34 3.83 2j5xA1 ALA 23 HB3 -0.00 0.09 -0.05 -0.04 1.41 1.41 2j5xA1 ALA 24 H -0.03 0.41 -0.37 -0.55 8.40 7.86 2j5xA1 ALA 24 HA -0.04 0.07 0.33 -0.75 4.34 3.94 2j5xA1 ALA 24 HB3 -0.10 -0.01 -0.20 -0.04 1.41 1.06 2j5xA1 GLY 25 H -0.04 -0.07 -0.31 -0.55 8.43 7.47 2j5xA1 GLY 25 HA2 -0.04 0.02 0.13 -0.51 4.01 3.60 2j5xA1 GLY 25 HA3 -0.07 0.23 0.74 -0.51 4.01 4.40 2j5xA1 LYS 26 H -0.06 0.07 -0.06 -0.55 8.42 7.81 2j5xA1 LYS 26 HA -0.06 0.15 0.20 -0.75 4.32 3.85 2j5xA1 LYS 26 HB2 -0.05 -0.07 -0.01 -0.04 1.87 1.70 2j5xA1 LYS 26 HB3 -0.07 0.14 -0.12 -0.04 1.79 1.70 2j5xA1 LYS 26 HG2 -0.13 0.09 -0.20 -0.04 1.46 1.17 2j5xA1 LYS 26 HG3 -0.10 -0.18 -0.11 -0.04 1.46 1.03 2j5xA1 LYS 26 HD2 -0.15 0.23 -0.21 -0.04 1.69 1.52 2j5xA1 LYS 26 HD3 -0.22 -0.05 -0.52 -0.04 1.68 0.86 2j5xA1 LYS 26 HE2 -0.02 -0.19 -0.07 -0.04 2.99 2.67 2j5xA1 LYS 26 HE3 -0.00 0.42 0.01 -0.04 2.99 3.37 2j5xA1 THR 27 H -0.01 0.04 -0.13 -0.55 8.28 7.63 2j5xA1 THR 27 HA -0.02 0.14 0.28 -0.75 4.39 4.03 2j5xA1 THR 27 HB 0.05 -0.03 -0.07 -0.04 4.32 4.23 2j5xA1 THR 27 HG23 0.23 0.03 -0.06 -0.04 1.22 1.37 2j5xA1 THR 28 H -0.02 0.02 -0.64 -0.55 8.28 7.09 2j5xA1 THR 28 HA 0.06 0.11 0.21 -0.75 4.39 4.01 2j5xA1 THR 28 HB -0.05 0.05 0.02 -0.04 4.32 4.30 2j5xA1 THR 28 HG23 -0.04 0.02 -0.28 -0.04 1.22 0.88 2j5xA1 ILE 29 H -0.10 0.49 -0.05 -0.55 8.25 8.04 2j5xA1 ILE 29 HA -0.18 0.01 0.44 -0.75 4.18 3.70 2j5xA1 ILE 29 HB -0.12 0.17 0.07 -0.04 1.89 1.97 2j5xA1 ILE 29 HG12 -0.38 -0.11 -0.03 -0.04 1.49 0.94 2j5xA1 ILE 29 HG13 -0.19 0.16 0.03 -0.04 1.21 1.17 2j5xA1 ILE 29 HG23 -0.19 0.00 -0.17 -0.04 0.93 0.54 2j5xA1 ILE 29 HD13 -0.44 -0.01 -0.16 -0.04 0.88 0.23 2j5xA1 LEU 30 H -0.12 0.38 -0.44 -0.55 8.37 7.64 2j5xA1 LEU 30 HA -0.19 0.04 0.13 -0.75 4.35 3.57 2j5xA1 LEU 30 HB2 -0.21 0.01 -0.02 -0.04 1.64 1.38 2j5xA1 LEU 30 HB3 -0.47 0.09 0.07 -0.04 1.64 1.29 2j5xA1 LEU 30 HG -0.47 -0.01 -0.20 -0.04 1.64 0.92 2j5xA1 LEU 30 HD13 -0.20 0.00 -0.11 -0.04 0.93 0.58 2j5xA1 LEU 30 HD23 -0.64 -0.02 -0.18 -0.04 0.89 0.01 2j5xA1 TYR 31 H -0.04 0.40 -0.10 -0.55 8.29 8.00 2j5xA1 TYR 31 HA -0.05 0.05 0.58 -0.75 4.56 4.39 2j5xA1 TYR 31 HB2 -0.05 0.04 0.06 -0.04 3.06 3.07 2j5xA1 TYR 31 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.95 2j5xA1 TYR 31 HD2 -0.04 0.08 -0.01 -0.04 7.15 7.13 2j5xA1 TYR 31 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 2j5xA1 LYS 32 H -0.01 0.56 -0.11 -0.55 8.42 8.31 2j5xA1 LYS 32 HA 0.01 0.23 0.53 -0.75 4.32 4.34 2j5xA1 LYS 32 HB2 -0.03 0.03 0.03 -0.04 1.87 1.86 2j5xA1 LYS 32 HB3 -0.09 -0.07 0.10 -0.04 1.79 1.69 2j5xA1 LYS 32 HG2 -0.06 -0.07 -0.17 -0.04 1.46 1.12 2j5xA1 LYS 32 HG3 -0.02 -0.05 -0.24 -0.04 1.46 1.11 2j5xA1 LYS 32 HD2 -0.00 0.00 -0.51 -0.04 1.69 1.13 2j5xA1 LYS 32 HD3 -0.02 0.11 -0.23 -0.04 1.68 1.50 2j5xA1 LYS 32 HE2 -0.00 0.02 -0.30 -0.04 2.99 2.66 2j5xA1 LYS 32 HE3 0.01 0.08 -0.16 -0.04 2.99 2.89 2j5xA1 LEU 33 H -0.12 0.56 -0.10 -0.55 8.37 8.17 2j5xA1 LEU 33 HA -0.19 -0.01 0.33 -0.75 4.35 3.72 2j5xA1 LEU 33 HB2 -0.18 0.18 0.10 -0.04 1.64 1.70 2j5xA1 LEU 33 HB3 -0.23 -0.02 -0.10 -0.04 1.64 1.26 2j5xA1 LEU 33 HG -0.30 -0.06 -0.02 -0.04 1.64 1.22 2j5xA1 LEU 33 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.54 2j5xA1 LEU 33 HD23 -0.81 -0.02 -0.12 -0.04 0.89 -0.10 2j5xA1 LYS 34 H -0.05 0.13 -0.36 -0.55 8.42 7.58 2j5xA1 LYS 34 HA -0.00 0.09 0.33 -0.75 4.32 3.99 2j5xA1 LYS 34 HB2 -0.09 0.02 0.01 -0.04 1.87 1.77 2j5xA1 LYS 34 HB3 -0.02 -0.09 0.16 -0.04 1.79 1.80 2j5xA1 LYS 34 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.31 2j5xA1 LYS 34 HG3 0.04 0.03 -0.29 -0.04 1.46 1.19 2j5xA1 LYS 34 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2j5xA1 LYS 34 HD3 -0.04 -0.09 -0.08 -0.04 1.68 1.44 2j5xA1 LYS 34 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 2j5xA1 LYS 34 HE3 0.02 -0.01 0.03 -0.04 2.99 3.00 2j5xA1 LEU 35 H 0.06 0.41 0.12 -0.55 8.37 8.43 2j5xA1 LEU 35 HA 0.04 0.12 0.62 -0.75 4.35 4.38 2j5xA1 LEU 35 HB2 0.10 0.23 0.24 -0.04 1.64 2.17 2j5xA1 LEU 35 HB3 0.04 -0.11 0.03 -0.04 1.64 1.55 2j5xA1 LEU 35 HG 0.05 -0.05 0.03 -0.04 1.64 1.63 2j5xA1 LEU 35 HD13 0.02 0.00 0.05 -0.04 0.93 0.95 2j5xA1 LEU 35 HD23 0.11 0.01 -0.06 -0.04 0.89 0.91 2j5xA1 GLY 36 H 0.04 0.31 -0.16 -0.55 8.43 8.07 2j5xA1 GLY 36 HA2 0.05 0.18 0.33 -0.51 4.01 4.05 2j5xA1 GLY 36 HA3 0.03 0.04 0.49 -0.51 4.01 4.07 2j5xA1 GLN 37 H 0.03 0.03 -0.42 -0.55 8.47 7.56 2j5xA1 GLN 37 HA 0.00 0.23 0.91 -0.75 4.36 4.75 2j5xA1 GLN 37 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 2j5xA1 GLN 37 HB3 -0.00 0.06 -0.07 -0.04 2.02 1.97 2j5xA1 GLN 37 HG2 0.01 0.07 -0.11 -0.04 2.40 2.32 2j5xA1 GLN 37 HG3 -0.00 -0.08 -0.24 -0.04 2.39 2.03 2j5xA1 GLN 37 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 2j5xA1 GLN 37 HE22 -0.02 0.03 -0.12 -0.04 7.69 7.54 2j5xA1 SER 38 H -0.01 0.17 0.08 -0.55 8.46 8.15 2j5xA1 SER 38 HA -0.01 0.11 0.77 -0.75 4.49 4.62 2j5xA1 SER 38 HB2 -0.02 0.23 0.13 -0.04 3.95 4.25 2j5xA1 SER 38 HB3 -0.02 -0.03 0.20 -0.04 3.93 4.04 2j5xA1 VAL 39 H -0.00 0.16 -0.02 -0.55 8.24 7.82 2j5xA1 VAL 39 HA -0.05 0.14 0.44 -0.75 4.13 3.90 2j5xA1 VAL 39 HB -0.17 0.06 -0.01 -0.04 2.12 1.95 2j5xA1 VAL 39 HG13 -0.12 0.03 -0.12 -0.04 0.97 0.72 2j5xA1 VAL 39 HG23 -0.15 -0.01 -0.18 -0.04 0.95 0.56 2j5xA1 THR 40 H -0.08 0.14 0.12 -0.55 8.28 7.92 2j5xA1 THR 40 HA -0.04 0.07 0.64 -0.75 4.39 4.31 2j5xA1 THR 40 HB -0.04 0.02 0.06 -0.04 4.32 4.33 2j5xA1 THR 40 HG23 -0.06 0.00 0.10 -0.04 1.22 1.23 2j5xA1 THR 41 H -0.03 0.14 0.13 -0.55 8.28 7.97 2j5xA1 THR 41 HA -0.05 0.27 0.94 -0.75 4.39 4.80 2j5xA1 THR 41 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 2j5xA1 THR 41 HG23 0.01 0.02 -0.36 -0.04 1.22 0.85 2j5xA1 ILE 42 H -0.01 0.27 0.13 -0.55 8.25 8.09 2j5xA1 ILE 42 HA -0.01 0.17 0.68 -0.75 4.18 4.27 2j5xA1 ILE 42 HB -0.01 -0.02 -0.09 -0.04 1.89 1.72 2j5xA1 ILE 42 HG12 -0.02 0.14 -0.20 -0.04 1.49 1.37 2j5xA1 ILE 42 HG13 -0.03 -0.09 -0.53 -0.04 1.21 0.53 2j5xA1 ILE 42 HG23 -0.01 0.03 0.02 -0.04 0.93 0.93 2j5xA1 ILE 42 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.74 2j5xA1 PRO 43 HA 0.02 -0.11 0.50 -0.51 4.44 4.34 2j5xA1 PRO 43 HB2 0.01 0.08 0.06 -0.04 2.28 2.39 2j5xA1 PRO 43 HB3 0.02 -0.04 0.10 -0.04 2.02 2.05 2j5xA1 PRO 43 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 2j5xA1 PRO 43 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 2j5xA1 PRO 43 HD2 0.00 0.15 0.17 -0.04 3.68 3.96 2j5xA1 PRO 43 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 2j5xA1 THR 44 H 0.03 -0.03 0.22 -0.55 8.28 7.95 2j5xA1 THR 44 HA 0.02 0.06 0.37 -0.75 4.39 4.09 2j5xA1 THR 44 HB 0.06 -0.12 0.05 -0.04 4.32 4.27 2j5xA1 THR 44 HG23 0.06 0.07 -0.42 -0.04 1.22 0.89 2j5xA1 VAL 45 H 0.02 0.08 0.12 -0.55 8.24 7.90 2j5xA1 VAL 45 HA 0.06 0.16 0.88 -0.75 4.13 4.47 2j5xA1 VAL 45 HB 0.01 -0.05 0.16 -0.04 2.12 2.20 2j5xA1 VAL 45 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 2j5xA1 VAL 45 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 2j5xA1 GLY 46 H -0.01 0.03 0.09 -0.55 8.43 8.00 2j5xA1 GLY 46 HA2 0.21 0.19 0.77 -0.51 4.01 4.67 2j5xA1 GLY 46 HA3 0.03 0.00 0.47 -0.51 4.01 4.00 2j5xA1 PHE 47 H -0.45 0.29 0.23 -0.55 8.34 7.85 2j5xA1 PHE 47 HA 0.10 0.24 0.86 -0.75 4.62 5.06 2j5xA1 PHE 47 HB2 0.33 0.08 -0.04 -0.04 3.15 3.48 2j5xA1 PHE 47 HB3 0.31 0.06 -0.23 -0.04 3.06 3.16 2j5xA1 PHE 47 HD2 0.30 0.00 -0.29 -0.04 7.28 7.25 2j5xA1 PHE 47 HE2 0.19 0.00 -0.06 -0.04 7.38 7.47 2j5xA1 PHE 47 HZ 0.16 0.01 -0.02 -0.04 7.32 7.42 2j5xA1 ASN 48 H 0.17 0.73 0.40 -0.55 8.53 9.29 2j5xA1 ASN 48 HA -0.01 0.17 0.78 -0.75 4.76 4.95 2j5xA1 ASN 48 HB2 -0.02 -0.06 0.10 -0.04 2.88 2.85 2j5xA1 ASN 48 HB3 -0.05 0.03 0.06 -0.04 2.79 2.80 2j5xA1 ASN 48 HD21 0.10 -0.02 -0.07 -0.04 7.03 6.99 2j5xA1 ASN 48 HD22 0.11 -0.06 -0.05 -0.04 7.74 7.70 2j5xA1 VAL 49 H -0.10 0.23 0.14 -0.55 8.24 7.97 2j5xA1 VAL 49 HA -0.45 0.38 0.93 -0.75 4.13 4.24 2j5xA1 VAL 49 HB -1.00 0.00 -0.21 -0.04 2.12 0.87 2j5xA1 VAL 49 HG13 -0.27 -0.02 -0.03 -0.04 0.97 0.61 2j5xA1 VAL 49 HG23 -1.57 0.02 -0.18 -0.04 0.95 -0.82 2j5xA1 GLU 50 H -0.32 0.59 0.27 -0.55 8.60 8.60 2j5xA1 GLU 50 HA -0.15 0.14 0.76 -0.75 4.29 4.29 2j5xA1 GLU 50 HB2 -0.22 -0.03 0.01 -0.04 2.09 1.81 2j5xA1 GLU 50 HB3 -0.12 0.09 -0.06 -0.04 1.99 1.86 2j5xA1 GLU 50 HG2 -0.24 -0.11 -0.36 -0.04 2.34 1.59 2j5xA1 GLU 50 HG3 -0.24 -0.03 -0.10 -0.04 2.34 1.93 2j5xA1 THR 51 H -0.07 0.16 0.14 -0.55 8.28 7.96 2j5xA1 THR 51 HA -0.02 0.34 1.15 -0.75 4.39 5.11 2j5xA1 THR 51 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 2j5xA1 THR 51 HG23 0.04 0.01 -0.27 -0.04 1.22 0.96 2j5xA1 VAL 52 H 0.10 0.73 0.31 -0.55 8.24 8.82 2j5xA1 VAL 52 HA 0.07 0.19 0.97 -0.75 4.13 4.60 2j5xA1 VAL 52 HB 0.05 -0.04 0.07 -0.04 2.12 2.15 2j5xA1 VAL 52 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 2j5xA1 VAL 52 HG23 -0.06 0.00 -0.26 -0.04 0.95 0.59 2j5xA1 THR 53 H 0.14 0.23 0.14 -0.55 8.28 8.24 2j5xA1 THR 53 HA 0.20 0.41 0.98 -0.75 4.39 5.23 2j5xA1 THR 53 HB 0.11 -0.03 0.11 -0.04 4.32 4.48 2j5xA1 THR 53 HG23 0.06 -0.02 -0.23 -0.04 1.22 0.99 2j5xA1 TYR 54 H 0.36 0.64 0.21 -0.55 8.29 8.96 2j5xA1 TYR 54 HA 0.17 0.03 0.74 -0.75 4.56 4.75 2j5xA1 TYR 54 HB2 0.31 0.09 -0.20 -0.04 3.06 3.22 2j5xA1 TYR 54 HB3 0.31 0.02 -0.04 -0.04 2.98 3.23 2j5xA1 TYR 54 HD2 0.18 0.03 -0.05 -0.04 7.15 7.27 2j5xA1 TYR 54 HE2 0.09 0.01 -0.05 -0.04 6.85 6.86 2j5xA1 LYS 55 H -0.16 0.14 0.13 -0.55 8.42 7.97 2j5xA1 LYS 55 HA -0.19 0.02 0.32 -0.75 4.32 3.73 2j5xA1 LYS 55 HB2 -0.08 0.26 0.39 -0.04 1.87 2.40 2j5xA1 LYS 55 HB3 -0.13 0.02 0.18 -0.04 1.79 1.83 2j5xA1 LYS 55 HG2 -1.47 -0.11 -0.33 -0.04 1.46 -0.50 2j5xA1 LYS 55 HG3 -0.29 0.03 -0.08 -0.04 1.46 1.07 2j5xA1 LYS 55 HD2 -0.17 0.04 0.00 -0.04 1.69 1.52 2j5xA1 LYS 55 HD3 -0.34 -0.03 0.02 -0.04 1.68 1.29 2j5xA1 LYS 55 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.85 2j5xA1 LYS 55 HE3 -0.32 -0.03 -0.04 -0.04 2.99 2.55 2j5xA1 ASN 56 H -0.01 0.04 -0.03 -0.55 8.53 7.98 2j5xA1 ASN 56 HA -0.00 0.01 0.23 -0.75 4.76 4.25 2j5xA1 ASN 56 HB2 -0.03 0.18 -0.16 -0.04 2.88 2.83 2j5xA1 ASN 56 HB3 -0.02 0.03 0.18 -0.04 2.79 2.95 2j5xA1 ASN 56 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.89 2j5xA1 ASN 56 HD22 -0.03 0.07 -0.12 -0.04 7.74 7.62 2j5xA1 VAL 57 H 0.01 0.01 -0.85 -0.55 8.24 6.85 2j5xA1 VAL 57 HA -0.10 0.28 0.74 -0.75 4.13 4.29 2j5xA1 VAL 57 HB -0.16 0.03 -0.03 -0.04 2.12 1.92 2j5xA1 VAL 57 HG13 -0.07 0.10 -0.07 -0.04 0.97 0.89 2j5xA1 VAL 57 HG23 -0.75 -0.00 -0.32 -0.04 0.95 -0.16 2j5xA1 LYS 58 H -0.13 0.81 0.11 -0.55 8.42 8.66 2j5xA1 LYS 58 HA 0.03 0.11 0.75 -0.75 4.32 4.46 2j5xA1 LYS 58 HB2 -0.03 0.11 0.01 -0.04 1.87 1.92 2j5xA1 LYS 58 HB3 0.00 -0.05 -0.07 -0.04 1.79 1.63 2j5xA1 LYS 58 HG2 0.04 -0.03 -0.17 -0.04 1.46 1.26 2j5xA1 LYS 58 HG3 0.01 -0.02 -0.24 -0.04 1.46 1.18 2j5xA1 LYS 58 HD2 0.01 0.07 -0.10 -0.04 1.69 1.63 2j5xA1 LYS 58 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.51 2j5xA1 LYS 58 HE2 0.02 -0.04 -0.09 -0.04 2.99 2.85 2j5xA1 LYS 58 HE3 0.02 0.03 -0.10 -0.04 2.99 2.89 2j5xA1 PHE 59 H 0.26 0.72 0.27 -0.55 8.34 9.04 2j5xA1 PHE 59 HA 0.01 0.19 0.82 -0.75 4.62 4.88 2j5xA1 PHE 59 HB2 0.01 -0.03 0.23 -0.04 3.15 3.32 2j5xA1 PHE 59 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.97 2j5xA1 PHE 59 HD2 0.05 0.11 0.00 -0.04 7.28 7.40 2j5xA1 PHE 59 HE2 0.11 0.08 -0.06 -0.04 7.38 7.47 2j5xA1 PHE 59 HZ 0.11 0.06 -0.08 -0.04 7.32 7.37 2j5xA1 ASN 60 H 0.12 0.89 0.40 -0.55 8.53 9.40 2j5xA1 ASN 60 HA 0.02 0.09 0.83 -0.75 4.76 4.94 2j5xA1 ASN 60 HB2 0.12 0.04 0.01 -0.04 2.88 3.00 2j5xA1 ASN 60 HB3 0.26 -0.10 0.28 -0.04 2.79 3.19 2j5xA1 ASN 60 HD21 0.05 -0.02 -0.09 -0.04 7.03 6.93 2j5xA1 ASN 60 HD22 0.03 0.00 -0.08 -0.04 7.74 7.66 2j5xA1 VAL 61 H -0.08 0.58 0.25 -0.55 8.24 8.44 2j5xA1 VAL 61 HA 0.11 0.28 0.83 -0.75 4.13 4.60 2j5xA1 VAL 61 HB -0.11 -0.06 0.08 -0.04 2.12 2.00 2j5xA1 VAL 61 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 2j5xA1 VAL 61 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 2j5xA1 TRP 62 H 0.30 0.69 0.42 -0.55 7.97 8.83 2j5xA1 TRP 62 HA 0.03 0.26 1.09 -0.75 4.62 5.25 2j5xA1 TRP 62 HB2 -0.00 0.01 0.29 -0.04 3.23 3.49 2j5xA1 TRP 62 HB3 0.01 -0.03 0.04 -0.04 3.23 3.21 2j5xA1 TRP 62 HD1 0.04 0.30 0.01 -0.04 7.22 7.52 2j5xA1 TRP 62 HE1 0.04 -0.03 -0.10 -0.04 10.20 10.06 2j5xA1 TRP 62 HE3 0.11 -0.01 -0.09 -0.04 7.59 7.56 2j5xA1 TRP 62 HZ2 0.02 -0.01 -0.08 -0.04 7.44 7.33 2j5xA1 TRP 62 HZ3 -0.27 -0.04 -0.11 -0.04 7.13 6.67 2j5xA1 TRP 62 HH2 -0.01 -0.02 -0.07 -0.04 7.19 7.04 2j5xA1 ASP 63 H 0.07 0.72 0.31 -0.55 8.40 8.95 2j5xA1 ASP 63 HA -0.02 0.21 0.82 -0.75 4.63 4.88 2j5xA1 ASP 63 HB2 -0.09 0.05 -0.09 -0.04 2.71 2.54 2j5xA1 ASP 63 HB3 -0.03 -0.09 0.16 -0.04 2.70 2.70 2j5xA1 VAL 64 H -0.10 0.53 0.28 -0.55 8.24 8.41 2j5xA1 VAL 64 HA 0.07 0.14 1.03 -0.75 4.13 4.62 2j5xA1 VAL 64 HB -0.33 0.01 0.09 -0.04 2.12 1.85 2j5xA1 VAL 64 HG13 0.19 0.07 -0.05 -0.04 0.97 1.15 2j5xA1 VAL 64 HG23 -0.75 0.00 -0.17 -0.04 0.95 -0.01 2j5xA1 GLY 65 H 0.16 0.44 0.09 -0.55 8.43 8.58 2j5xA1 GLY 65 HA2 0.12 -0.24 0.44 -0.51 4.01 3.81 2j5xA1 GLY 65 HA3 0.15 0.29 0.31 -0.51 4.01 4.25 2j5xA1 GLY 66 H 0.14 -0.11 0.23 -0.55 8.43 8.14 2j5xA1 GLY 66 HA2 0.61 0.32 0.80 -0.51 4.01 5.23 2j5xA1 GLY 66 HA3 0.24 0.08 0.20 -0.51 4.01 4.01 2j5xA1 GLN 67 H 0.09 0.06 0.05 -0.55 8.47 8.12 2j5xA1 GLN 67 HA 0.03 -0.02 0.49 -0.75 4.36 4.10 2j5xA1 GLN 67 HB2 0.03 0.11 0.08 -0.04 2.15 2.32 2j5xA1 GLN 67 HB3 0.00 -0.04 0.00 -0.04 2.02 1.95 2j5xA1 GLN 67 HG2 0.02 0.01 0.10 -0.04 2.40 2.48 2j5xA1 GLN 67 HG3 0.03 -0.10 0.10 -0.04 2.39 2.38 2j5xA1 GLN 67 HE21 0.01 0.06 0.00 -0.04 6.97 7.00 2j5xA1 GLN 67 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 2j5xA1 ASP 68 H -0.02 0.09 0.21 -0.55 8.40 8.13 2j5xA1 ASP 68 HA -0.11 0.16 0.41 -0.75 4.63 4.32 2j5xA1 ASP 68 HB2 -0.03 0.01 0.19 -0.04 2.71 2.84 2j5xA1 ASP 68 HB3 -0.03 -0.05 0.21 -0.04 2.70 2.79 2j5xA1 LYS 69 H -0.04 0.06 0.00 -0.55 8.42 7.89 2j5xA1 LYS 69 HA -0.06 0.09 0.32 -0.75 4.32 3.91 2j5xA1 LYS 69 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.82 2j5xA1 LYS 69 HB3 -0.02 0.07 -0.01 -0.04 1.79 1.79 2j5xA1 LYS 69 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2j5xA1 LYS 69 HG3 -0.02 0.05 0.08 -0.04 1.46 1.53 2j5xA1 LYS 69 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 2j5xA1 LYS 69 HD3 -0.03 -0.15 0.05 -0.04 1.68 1.52 2j5xA1 LYS 69 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 2j5xA1 LYS 69 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 2j5xA1 ILE 70 H -0.08 0.20 -0.73 -0.55 8.25 7.10 2j5xA1 ILE 70 HA -0.05 0.25 1.07 -0.75 4.18 4.70 2j5xA1 ILE 70 HB 0.06 0.06 0.15 -0.04 1.89 2.12 2j5xA1 ILE 70 HG12 0.01 -0.19 -0.13 -0.04 1.49 1.14 2j5xA1 ILE 70 HG13 0.04 0.17 -0.28 -0.04 1.21 1.10 2j5xA1 ILE 70 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.77 2j5xA1 ILE 70 HD13 0.09 -0.01 0.07 -0.04 0.88 0.98 2j5xA1 ARG 71 H -0.31 0.50 0.01 -0.55 8.46 8.11 2j5xA1 ARG 71 HA -1.63 0.11 0.58 -0.75 4.34 2.65 2j5xA1 ARG 71 HB2 -0.48 0.09 0.15 -0.04 1.90 1.62 2j5xA1 ARG 71 HB3 -1.07 -0.06 0.03 -0.04 1.80 0.67 2j5xA1 ARG 71 HG2 -1.64 -0.01 0.03 -0.04 1.67 0.01 2j5xA1 ARG 71 HG3 -0.47 0.23 -0.02 -0.04 1.67 1.37 2j5xA1 ARG 71 HD2 -0.30 -0.02 0.04 -0.04 3.22 2.90 2j5xA1 ARG 71 HD3 -0.40 -0.06 0.00 -0.04 3.22 2.72 2j5xA1 PRO 72 HA -0.10 0.06 0.49 -0.51 4.44 4.38 2j5xA1 PRO 72 HB2 -0.03 0.06 -0.07 -0.04 2.28 2.19 2j5xA1 PRO 72 HB3 -0.05 0.01 0.09 -0.04 2.02 2.03 2j5xA1 PRO 72 HG2 -0.07 0.11 0.03 -0.04 2.03 2.05 2j5xA1 PRO 72 HG3 -0.09 0.00 0.04 -0.04 2.03 1.94 2j5xA1 PRO 72 HD2 -0.16 0.13 -0.28 -0.04 3.68 3.33 2j5xA1 PRO 72 HD3 -0.22 0.13 0.07 -0.04 3.65 3.59 2j5xA1 LEU 73 H -0.08 0.38 -0.71 -0.55 8.37 7.41 2j5xA1 LEU 73 HA 0.27 0.07 0.51 -0.75 4.35 4.44 2j5xA1 LEU 73 HB2 0.20 0.34 0.12 -0.04 1.64 2.26 2j5xA1 LEU 73 HB3 0.35 -0.04 0.06 -0.04 1.64 1.96 2j5xA1 LEU 73 HG 0.08 -0.06 -0.05 -0.04 1.64 1.57 2j5xA1 LEU 73 HD13 0.12 0.00 0.05 -0.04 0.93 1.06 2j5xA1 LEU 73 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 2j5xA1 TRP 74 H 0.10 0.53 -0.23 -0.55 7.97 7.83 2j5xA1 TRP 74 HA 0.06 0.05 0.32 -0.75 4.62 4.30 2j5xA1 TRP 74 HB2 0.01 0.08 0.13 -0.04 3.23 3.41 2j5xA1 TRP 74 HB3 0.05 -0.03 -0.01 -0.04 3.23 3.20 2j5xA1 TRP 74 HD1 0.01 -0.06 -0.07 -0.04 7.22 7.07 2j5xA1 TRP 74 HE1 0.01 0.55 0.02 -0.04 10.20 10.74 2j5xA1 TRP 74 HE3 0.17 0.03 -0.01 -0.04 7.59 7.74 2j5xA1 TRP 74 HZ2 0.02 0.07 0.11 -0.04 7.44 7.60 2j5xA1 TRP 74 HZ3 0.21 -0.02 -0.07 -0.04 7.13 7.21 2j5xA1 TRP 74 HH2 0.11 -0.10 -0.14 -0.04 7.19 7.02 2j5xA1 ARG 75 H -0.11 0.21 -0.23 -0.55 8.46 7.79 2j5xA1 ARG 75 HA -1.57 0.02 0.37 -0.75 4.34 2.41 2j5xA1 ARG 75 HB2 -0.29 0.06 0.04 -0.04 1.90 1.66 2j5xA1 ARG 75 HB3 -0.18 -0.03 0.04 -0.04 1.80 1.59 2j5xA1 ARG 75 HG2 0.08 -0.01 0.04 -0.04 1.67 1.74 2j5xA1 ARG 75 HG3 -0.06 0.01 0.06 -0.04 1.67 1.64 2j5xA1 ARG 75 HD2 -0.10 0.00 0.04 -0.04 3.22 3.12 2j5xA1 ARG 75 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2j5xA1 HIS 76 H -0.10 0.30 -0.35 -0.55 8.41 7.72 2j5xA1 HIS 76 HA -0.16 -0.02 0.27 -0.75 4.63 3.96 2j5xA1 HIS 76 HB2 -0.23 0.26 0.10 -0.04 3.26 3.35 2j5xA1 HIS 76 HB3 -0.41 -0.04 0.06 -0.04 3.20 2.77 2j5xA1 HIS 76 HD2 -0.01 0.01 0.11 -0.04 6.97 7.03 2j5xA1 HIS 76 HE1 -0.05 -0.03 0.00 -0.04 7.75 7.62 2j5xA1 TYR 77 H 0.02 0.55 -0.55 -0.55 8.29 7.75 2j5xA1 TYR 77 HA -0.19 0.18 0.75 -0.75 4.56 4.55 2j5xA1 TYR 77 HB2 -0.07 0.10 0.02 -0.04 3.06 3.08 2j5xA1 TYR 77 HB3 -0.17 -0.05 0.03 -0.04 2.98 2.75 2j5xA1 TYR 77 HD2 -0.17 0.09 -0.03 -0.04 7.15 7.01 2j5xA1 TYR 77 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.63 2j5xA1 TYR 78 H -0.08 0.30 0.01 -0.55 8.29 7.97 2j5xA1 TYR 78 HA 0.03 0.00 0.30 -0.75 4.56 4.14 2j5xA1 TYR 78 HB2 0.02 -0.01 0.17 -0.04 3.06 3.20 2j5xA1 TYR 78 HB3 0.02 0.00 -0.12 -0.04 2.98 2.84 2j5xA1 TYR 78 HD2 0.05 -0.03 -0.02 -0.04 7.15 7.10 2j5xA1 TYR 78 HE2 0.10 -0.04 -0.07 -0.04 6.85 6.80 2j5xA1 THR 79 H 0.12 0.07 -0.06 -0.55 8.28 7.86 2j5xA1 THR 79 HA 0.05 0.03 0.42 -0.75 4.39 4.13 2j5xA1 THR 79 HB -0.02 0.04 0.05 -0.04 4.32 4.35 2j5xA1 THR 79 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 2j5xA1 GLY 80 H 0.02 0.15 0.15 -0.55 8.43 8.20 2j5xA1 GLY 80 HA2 0.01 -0.07 0.38 -0.51 4.01 3.82 2j5xA1 GLY 80 HA3 -0.02 0.18 0.85 -0.51 4.01 4.51 2j5xA1 THR 81 H 0.03 0.65 -0.08 -0.55 8.28 8.33 2j5xA1 THR 81 HA 0.04 -0.04 0.24 -0.75 4.39 3.88 2j5xA1 THR 81 HB 0.05 0.02 0.11 -0.04 4.32 4.46 2j5xA1 THR 81 HG23 0.06 -0.08 -0.16 -0.04 1.22 0.99 2j5xA1 GLN 82 H 0.02 0.38 0.45 -0.55 8.47 8.77 2j5xA1 GLN 82 HA 0.06 0.19 0.92 -0.75 4.36 4.77 2j5xA1 GLN 82 HB2 -0.15 -0.08 0.22 -0.04 2.15 2.11 2j5xA1 GLN 82 HB3 -0.08 0.02 0.16 -0.04 2.02 2.08 2j5xA1 GLN 82 HG2 0.15 0.01 0.10 -0.04 2.40 2.62 2j5xA1 GLN 82 HG3 0.05 0.18 0.08 -0.04 2.39 2.65 2j5xA1 GLN 82 HE21 0.14 0.03 0.11 -0.04 6.97 7.20 2j5xA1 GLN 82 HE22 0.20 0.00 0.07 -0.04 7.69 7.92 2j5xA1 GLY 83 H 0.03 0.34 0.26 -0.55 8.43 8.52 2j5xA1 GLY 83 HA2 0.09 0.18 0.95 -0.51 4.01 4.72 2j5xA1 GLY 83 HA3 0.07 -0.03 0.30 -0.51 4.01 3.84 2j5xA1 LEU 84 H 0.08 0.83 0.33 -0.55 8.37 9.07 2j5xA1 LEU 84 HA 0.03 0.23 1.02 -0.75 4.35 4.88 2j5xA1 LEU 84 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2j5xA1 LEU 84 HB3 0.03 0.12 0.15 -0.04 1.64 1.90 2j5xA1 LEU 84 HG 0.03 -0.10 -0.45 -0.04 1.64 1.08 2j5xA1 LEU 84 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 2j5xA1 LEU 84 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 2j5xA1 ILE 85 H 0.00 0.70 0.33 -0.55 8.25 8.74 2j5xA1 ILE 85 HA -0.09 0.30 0.96 -0.75 4.18 4.60 2j5xA1 ILE 85 HB -0.02 -0.05 0.10 -0.04 1.89 1.88 2j5xA1 ILE 85 HG12 -0.15 0.04 -0.10 -0.04 1.49 1.23 2j5xA1 ILE 85 HG13 -0.01 0.03 -0.31 -0.04 1.21 0.88 2j5xA1 ILE 85 HG23 -0.10 -0.03 -0.21 -0.04 0.93 0.55 2j5xA1 ILE 85 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.63 2j5xA1 PHE 86 H 0.03 0.72 0.24 -0.55 8.34 8.78 2j5xA1 PHE 86 HA -0.12 0.39 1.06 -0.75 4.62 5.20 2j5xA1 PHE 86 HB2 -0.11 0.02 -0.08 -0.04 3.15 2.94 2j5xA1 PHE 86 HB3 -0.11 -0.03 0.06 -0.04 3.06 2.93 2j5xA1 PHE 86 HD2 -0.12 -0.04 -0.23 -0.04 7.28 6.85 2j5xA1 PHE 86 HE2 0.02 -0.06 -0.16 -0.04 7.38 7.14 2j5xA1 PHE 86 HZ 0.08 -0.09 0.05 -0.04 7.32 7.32 2j5xA1 VAL 87 H -0.50 0.62 0.36 -0.55 8.24 8.16 2j5xA1 VAL 87 HA 0.00 0.13 0.74 -0.75 4.13 4.25 2j5xA1 VAL 87 HB -0.18 -0.09 -0.07 -0.04 2.12 1.74 2j5xA1 VAL 87 HG13 -0.06 -0.03 -0.37 -0.04 0.97 0.47 2j5xA1 VAL 87 HG23 0.06 0.02 -0.22 -0.04 0.95 0.77 2j5xA1 VAL 88 H -0.02 0.83 0.38 -0.55 8.24 8.88 2j5xA1 VAL 88 HA -0.09 0.07 0.92 -0.75 4.13 4.27 2j5xA1 VAL 88 HB 0.01 -0.03 0.07 -0.04 2.12 2.14 2j5xA1 VAL 88 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 2j5xA1 VAL 88 HG23 0.15 0.04 -0.23 -0.04 0.95 0.86 2j5xA1 ASP 89 H -0.04 0.13 0.10 -0.55 8.40 8.05 2j5xA1 ASP 89 HA -0.03 0.14 0.74 -0.75 4.63 4.73 2j5xA1 ASP 89 HB2 -0.03 0.02 0.06 -0.04 2.71 2.73 2j5xA1 ASP 89 HB3 -0.01 -0.06 0.11 -0.04 2.70 2.70 2j5xA1 CYS 90 H -0.02 0.61 0.19 -0.55 8.50 8.73 2j5xA1 CYS 90 HA -0.02 0.07 0.42 -0.75 4.58 4.31 2j5xA1 CYS 90 HB2 -0.02 0.08 -0.02 -0.04 2.97 2.98 2j5xA1 CYS 90 HB3 -0.02 0.31 -0.07 -0.04 2.97 3.15 2j5xA1 ALA 91 H -0.02 0.00 -0.20 -0.55 8.40 7.64 2j5xA1 ALA 91 HA -0.01 0.30 0.72 -0.75 4.34 4.60 2j5xA1 ALA 91 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 2j5xA1 ASP 92 H -0.01 0.35 -0.65 -0.55 8.40 7.55 2j5xA1 ASP 92 HA -0.00 0.13 0.66 -0.75 4.63 4.66 2j5xA1 ASP 92 HB2 -0.01 -0.04 -0.02 -0.04 2.71 2.61 2j5xA1 ASP 92 HB3 0.00 0.08 0.17 -0.04 2.70 2.91 2j5xA1 ARG 93 H -0.00 0.35 -0.18 -0.55 8.46 8.07 2j5xA1 ARG 93 HA -0.00 0.11 0.25 -0.75 4.34 3.94 2j5xA1 ARG 93 HB2 -0.00 0.01 0.03 -0.04 1.90 1.89 2j5xA1 ARG 93 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 2j5xA1 ARG 93 HG2 -0.01 0.09 -0.08 -0.04 1.67 1.62 2j5xA1 ARG 93 HG3 -0.01 0.07 -0.07 -0.04 1.67 1.62 2j5xA1 ARG 93 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 2j5xA1 ARG 93 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2j5xA1 ASP 94 H 0.00 0.09 -0.23 -0.55 8.40 7.71 2j5xA1 ASP 94 HA 0.00 0.12 0.44 -0.75 4.63 4.44 2j5xA1 ASP 94 HB2 0.00 -0.01 -0.03 -0.04 2.71 2.64 2j5xA1 ASP 94 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 2j5xA1 ARG 95 H 0.01 0.38 -0.33 -0.55 8.46 7.96 2j5xA1 ARG 95 HA 0.02 0.21 0.95 -0.75 4.34 4.77 2j5xA1 ARG 95 HB2 0.02 0.08 0.04 -0.04 1.90 2.00 2j5xA1 ARG 95 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 2j5xA1 ARG 95 HG2 0.01 0.11 -0.29 -0.04 1.67 1.46 2j5xA1 ARG 95 HG3 0.01 -0.04 -0.14 -0.04 1.67 1.47 2j5xA1 ARG 95 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2j5xA1 ARG 95 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2j5xA1 ILE 96 H 0.01 0.33 -0.10 -0.55 8.25 7.94 2j5xA1 ILE 96 HA 0.04 0.05 0.34 -0.75 4.18 3.86 2j5xA1 ILE 96 HB 0.01 0.05 0.06 -0.04 1.89 1.97 2j5xA1 ILE 96 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.32 2j5xA1 ILE 96 HG13 0.01 0.06 -0.22 -0.04 1.21 1.02 2j5xA1 ILE 96 HG23 -0.00 0.07 0.03 -0.04 0.93 0.99 2j5xA1 ILE 96 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 2j5xA1 ASP 97 H 0.01 0.16 -0.15 -0.55 8.40 7.88 2j5xA1 ASP 97 HA 0.02 0.17 0.43 -0.75 4.63 4.49 2j5xA1 ASP 97 HB2 0.01 -0.01 0.05 -0.04 2.71 2.73 2j5xA1 ASP 97 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 2j5xA1 GLU 98 H 0.04 0.12 -0.40 -0.55 8.60 7.80 2j5xA1 GLU 98 HA 0.04 0.04 0.44 -0.75 4.29 4.06 2j5xA1 GLU 98 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 2j5xA1 GLU 98 HB3 0.06 0.12 0.17 -0.04 1.99 2.29 2j5xA1 GLU 98 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 2j5xA1 GLU 98 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 2j5xA1 ALA 99 H 0.09 0.55 -0.02 -0.55 8.40 8.47 2j5xA1 ALA 99 HA 0.30 -0.08 0.41 -0.75 4.34 4.22 2j5xA1 ALA 99 HB3 0.23 0.03 0.09 -0.04 1.41 1.72 2j5xA1 ARG 100 H 0.06 0.40 -0.35 -0.55 8.46 8.02 2j5xA1 ARG 100 HA -0.03 0.08 0.45 -0.75 4.34 4.09 2j5xA1 ARG 100 HB2 0.03 0.04 0.17 -0.04 1.90 2.10 2j5xA1 ARG 100 HB3 0.05 0.04 0.15 -0.04 1.80 1.99 2j5xA1 ARG 100 HG2 0.18 0.02 -0.13 -0.04 1.67 1.71 2j5xA1 ARG 100 HG3 0.03 -0.05 -0.04 -0.04 1.67 1.56 2j5xA1 ARG 100 HD2 -0.00 -0.03 -0.13 -0.04 3.22 3.01 2j5xA1 ARG 100 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 2j5xA1 GLN 101 H 0.06 0.42 -0.05 -0.55 8.47 8.36 2j5xA1 GLN 101 HA 0.06 0.02 0.34 -0.75 4.36 4.03 2j5xA1 GLN 101 HB2 0.06 0.10 0.28 -0.04 2.15 2.55 2j5xA1 GLN 101 HB3 0.04 -0.05 0.05 -0.04 2.02 2.03 2j5xA1 GLN 101 HG2 0.01 -0.02 0.05 -0.04 2.40 2.41 2j5xA1 GLN 101 HG3 0.03 0.21 0.14 -0.04 2.39 2.73 2j5xA1 GLN 101 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2j5xA1 GLN 101 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2j5xA1 GLU 102 H 0.12 0.43 0.02 -0.55 8.60 8.63 2j5xA1 GLU 102 HA 0.18 -0.03 0.29 -0.75 4.29 3.98 2j5xA1 GLU 102 HB2 0.44 0.03 0.07 -0.04 2.09 2.59 2j5xA1 GLU 102 HB3 0.66 -0.02 0.01 -0.04 1.99 2.59 2j5xA1 GLU 102 HG2 0.15 0.15 0.07 -0.04 2.34 2.67 2j5xA1 GLU 102 HG3 0.19 -0.05 -0.00 -0.04 2.34 2.44 2j5xA1 LEU 103 H -0.13 0.54 -0.35 -0.55 8.37 7.89 2j5xA1 LEU 103 HA -0.69 -0.09 0.33 -0.75 4.35 3.14 2j5xA1 LEU 103 HB2 -1.41 -0.07 0.09 -0.04 1.64 0.20 2j5xA1 LEU 103 HB3 -0.49 0.22 0.20 -0.04 1.64 1.54 2j5xA1 LEU 103 HG -0.63 0.03 -0.38 -0.04 1.64 0.62 2j5xA1 LEU 103 HD13 -0.73 -0.04 -0.06 -0.04 0.93 0.07 2j5xA1 LEU 103 HD23 -0.53 0.01 -0.09 -0.04 0.89 0.25 2j5xA1 HIS 104 H -0.03 0.69 -0.02 -0.55 8.41 8.50 2j5xA1 HIS 104 HA -0.11 0.03 0.36 -0.75 4.63 4.15 2j5xA1 HIS 104 HB2 -0.06 0.07 0.15 -0.04 3.26 3.39 2j5xA1 HIS 104 HB3 -0.05 -0.08 -0.01 -0.04 3.20 3.01 2j5xA1 HIS 104 HD2 -0.10 0.01 -0.09 -0.04 6.97 6.74 2j5xA1 HIS 104 HE1 -0.13 0.14 0.02 -0.04 7.75 7.74 2j5xA1 ARG 105 H 0.08 0.57 -0.09 -0.55 8.46 8.47 2j5xA1 ARG 105 HA 0.06 -0.03 0.36 -0.75 4.34 3.99 2j5xA1 ARG 105 HB2 0.16 0.13 0.09 -0.04 1.90 2.24 2j5xA1 ARG 105 HB3 0.12 -0.08 -0.03 -0.04 1.80 1.78 2j5xA1 ARG 105 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.62 2j5xA1 ARG 105 HG3 0.08 0.22 -0.21 -0.04 1.67 1.71 2j5xA1 ARG 105 HD2 0.07 -0.04 -0.09 -0.04 3.22 3.12 2j5xA1 ARG 105 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 2j5xA1 ILE 106 H 0.09 0.59 -0.15 -0.55 8.25 8.23 2j5xA1 ILE 106 HA 0.04 -0.07 0.37 -0.75 4.18 3.77 2j5xA1 ILE 106 HB -0.06 0.21 0.17 -0.04 1.89 2.17 2j5xA1 ILE 106 HG12 0.38 -0.09 -0.03 -0.04 1.49 1.71 2j5xA1 ILE 106 HG13 0.36 0.08 0.06 -0.04 1.21 1.66 2j5xA1 ILE 106 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2j5xA1 ILE 106 HD13 0.13 -0.04 -0.15 -0.04 0.88 0.78 2j5xA1 ILE 107 H -0.11 0.50 -0.06 -0.55 8.25 8.04 2j5xA1 ILE 107 HA -0.11 0.02 0.01 -0.75 4.18 3.34 2j5xA1 ILE 107 HB -0.06 0.03 -0.03 -0.04 1.89 1.79 2j5xA1 ILE 107 HG12 -0.16 0.18 0.16 -0.04 1.49 1.63 2j5xA1 ILE 107 HG13 -0.04 0.05 -0.05 -0.04 1.21 1.12 2j5xA1 ILE 107 HG23 -0.12 -0.01 -0.04 -0.04 0.93 0.72 2j5xA1 ILE 107 HD13 -0.27 -0.03 -0.09 -0.04 0.88 0.45 2j5xA1 ASN 108 H -0.03 0.47 -0.32 -0.55 8.53 8.10 2j5xA1 ASN 108 HA -0.01 0.11 0.57 -0.75 4.76 4.67 2j5xA1 ASN 108 HB2 0.02 0.07 0.04 -0.04 2.88 2.97 2j5xA1 ASN 108 HB3 0.01 -0.13 0.03 -0.04 2.79 2.66 2j5xA1 ASN 108 HD21 0.13 -0.08 -0.02 -0.04 7.03 7.02 2j5xA1 ASN 108 HD22 0.07 0.07 -0.15 -0.04 7.74 7.68 2j5xA1 ASP 109 H -0.08 0.54 -0.13 -0.55 8.40 8.19 2j5xA1 ASP 109 HA -0.00 -0.07 0.49 -0.75 4.63 4.29 2j5xA1 ASP 109 HB2 -0.05 0.21 0.21 -0.04 2.71 3.04 2j5xA1 ASP 109 HB3 -0.37 0.03 0.16 -0.04 2.70 2.48 2j5xA1 ARG 110 H -0.00 0.12 0.25 -0.55 8.46 8.28 2j5xA1 ARG 110 HA -0.01 0.13 0.36 -0.75 4.34 4.07 2j5xA1 ARG 110 HB2 0.00 0.01 0.11 -0.04 1.90 1.99 2j5xA1 ARG 110 HB3 0.01 0.04 0.19 -0.04 1.80 1.99 2j5xA1 ARG 110 HG2 0.02 -0.05 0.10 -0.04 1.67 1.70 2j5xA1 ARG 110 HG3 0.02 0.03 -0.11 -0.04 1.67 1.57 2j5xA1 ARG 110 HD2 0.01 -0.01 0.03 -0.04 3.22 3.22 2j5xA1 ARG 110 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 2j5xA1 GLU 111 H -0.02 -0.02 -0.67 -0.55 8.60 7.35 2j5xA1 GLU 111 HA 0.01 0.04 0.31 -0.75 4.29 3.90 2j5xA1 GLU 111 HB2 0.07 0.02 -0.01 -0.04 2.09 2.12 2j5xA1 GLU 111 HB3 0.12 -0.02 -0.06 -0.04 1.99 1.99 2j5xA1 GLU 111 HG2 0.08 -0.05 -0.01 -0.04 2.34 2.32 2j5xA1 GLU 111 HG3 0.15 0.01 0.02 -0.04 2.34 2.48 2j5xA1 MET 112 H -0.12 0.92 -0.24 -0.55 8.47 8.48 2j5xA1 MET 112 HA -0.06 0.18 0.81 -0.75 4.52 4.70 2j5xA1 MET 112 HB2 -0.19 0.24 -0.08 -0.04 2.15 2.08 2j5xA1 MET 112 HB3 -0.12 -0.08 0.03 -0.04 2.03 1.82 2j5xA1 MET 112 HG2 -0.64 -0.16 -0.24 -0.04 2.63 1.55 2j5xA1 MET 112 HG3 -0.54 -0.02 -0.16 -0.04 2.56 1.80 2j5xA1 MET 112 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.91 2j5xA1 ARG 113 H -0.03 0.32 -0.21 -0.55 8.46 7.99 2j5xA1 ARG 113 HA -0.01 0.12 0.32 -0.75 4.34 4.02 2j5xA1 ARG 113 HB2 -0.01 0.09 0.19 -0.04 1.90 2.13 2j5xA1 ARG 113 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 2j5xA1 ARG 113 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 2j5xA1 ARG 113 HG3 0.01 0.00 0.08 -0.04 1.67 1.72 2j5xA1 ARG 113 HD2 0.00 -0.04 0.05 -0.04 3.22 3.20 2j5xA1 ARG 113 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2j5xA1 ASP 114 H 0.01 0.05 -0.52 -0.55 8.40 7.40 2j5xA1 ASP 114 HA 0.03 0.18 0.78 -0.75 4.63 4.88 2j5xA1 ASP 114 HB2 0.03 -0.00 0.03 -0.04 2.71 2.72 2j5xA1 ASP 114 HB3 0.04 -0.00 0.19 -0.04 2.70 2.88 2j5xA1 ALA 115 H 0.02 0.63 -0.13 -0.55 8.40 8.37 2j5xA1 ALA 115 HA 0.07 0.27 0.74 -0.75 4.34 4.66 2j5xA1 ALA 115 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 2j5xA1 ILE 116 H 0.10 0.51 0.46 -0.55 8.25 8.78 2j5xA1 ILE 116 HA 0.20 0.12 0.82 -0.75 4.18 4.56 2j5xA1 ILE 116 HB 0.18 -0.14 0.20 -0.04 1.89 2.08 2j5xA1 ILE 116 HG12 0.12 0.19 0.29 -0.04 1.49 2.05 2j5xA1 ILE 116 HG13 0.07 0.17 0.21 -0.04 1.21 1.62 2j5xA1 ILE 116 HG23 0.13 -0.01 0.06 -0.04 0.93 1.07 2j5xA1 ILE 116 HD13 0.06 -0.04 0.01 -0.04 0.88 0.87 2j5xA1 ILE 117 H 0.42 0.66 0.34 -0.55 8.25 9.12 2j5xA1 ILE 117 HA 0.12 0.23 1.17 -0.75 4.18 4.94 2j5xA1 ILE 117 HB 0.19 -0.08 0.19 -0.04 1.89 2.15 2j5xA1 ILE 117 HG12 0.03 -0.01 -0.18 -0.04 1.49 1.28 2j5xA1 ILE 117 HG13 0.14 0.11 -0.22 -0.04 1.21 1.20 2j5xA1 ILE 117 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 2j5xA1 ILE 117 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.77 2j5xA1 LEU 118 H 0.05 0.80 0.32 -0.55 8.37 8.99 2j5xA1 LEU 118 HA -0.44 0.19 1.08 -0.75 4.35 4.43 2j5xA1 LEU 118 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 2j5xA1 LEU 118 HB3 -0.14 0.01 0.16 -0.04 1.64 1.63 2j5xA1 LEU 118 HG -0.72 -0.09 -0.44 -0.04 1.64 0.36 2j5xA1 LEU 118 HD13 -0.50 0.04 0.01 -0.04 0.93 0.44 2j5xA1 LEU 118 HD23 -0.41 0.01 -0.16 -0.04 0.89 0.28 2j5xA1 ILE 119 H -0.30 0.71 0.37 -0.55 8.25 8.48 2j5xA1 ILE 119 HA -0.06 0.31 1.07 -0.75 4.18 4.75 2j5xA1 ILE 119 HB -0.15 -0.08 0.11 -0.04 1.89 1.72 2j5xA1 ILE 119 HG12 -0.02 0.04 -0.14 -0.04 1.49 1.32 2j5xA1 ILE 119 HG13 -0.12 0.04 -0.23 -0.04 1.21 0.86 2j5xA1 ILE 119 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.57 2j5xA1 ILE 119 HD13 -0.19 -0.00 -0.16 -0.04 0.88 0.49 2j5xA1 PHE 120 H 0.01 0.59 0.19 -0.55 8.34 8.58 2j5xA1 PHE 120 HA -0.11 0.31 0.90 -0.75 4.62 4.97 2j5xA1 PHE 120 HB2 -0.10 -0.02 0.03 -0.04 3.15 3.03 2j5xA1 PHE 120 HB3 -0.09 -0.12 -0.08 -0.04 3.06 2.74 2j5xA1 PHE 120 HD2 -0.09 0.07 -0.17 -0.04 7.28 7.05 2j5xA1 PHE 120 HE2 -0.09 0.10 -0.18 -0.04 7.38 7.17 2j5xA1 PHE 120 HZ -0.12 0.07 -0.02 -0.04 7.32 7.21 2j5xA1 ALA 121 H 0.04 0.77 0.11 -0.55 8.40 8.78 2j5xA1 ALA 121 HA 0.00 0.07 0.73 -0.75 4.34 4.39 2j5xA1 ALA 121 HB3 -0.03 0.00 0.05 -0.04 1.41 1.40 2j5xA1 ASN 122 H -0.01 0.70 0.26 -0.55 8.53 8.93 2j5xA1 ASN 122 HA -0.07 0.11 0.48 -0.75 4.76 4.53 2j5xA1 ASN 122 HB2 -0.06 0.01 -0.08 -0.04 2.88 2.71 2j5xA1 ASN 122 HB3 -0.06 0.20 0.04 -0.04 2.79 2.93 2j5xA1 ASN 122 HD21 -0.10 -0.19 0.07 -0.04 7.03 6.77 2j5xA1 ASN 122 HD22 -0.08 0.52 0.12 -0.04 7.74 8.25 2j5xA1 LYS 123 H -0.07 -0.01 0.24 -0.55 8.42 8.03 2j5xA1 LYS 123 HA -0.04 -0.09 0.41 -0.75 4.32 3.85 2j5xA1 LYS 123 HB2 -0.03 0.08 0.16 -0.04 1.87 2.03 2j5xA1 LYS 123 HB3 -0.03 0.01 0.23 -0.04 1.79 1.97 2j5xA1 LYS 123 HG2 -0.05 -0.10 0.05 -0.04 1.46 1.33 2j5xA1 LYS 123 HG3 -0.04 0.12 -0.14 -0.04 1.46 1.36 2j5xA1 LYS 123 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 2j5xA1 LYS 123 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2j5xA1 LYS 123 HE2 -0.03 -0.09 -0.10 -0.04 2.99 2.72 2j5xA1 LYS 123 HE3 -0.04 0.10 -0.09 -0.04 2.99 2.93 2j5xA1 GLN 124 H -0.03 0.37 0.10 -0.55 8.47 8.35 2j5xA1 GLN 124 HA -0.01 0.16 0.25 -0.75 4.36 4.01 2j5xA1 GLN 124 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.01 2j5xA1 GLN 124 HB3 -0.00 -0.00 -0.05 -0.04 2.02 1.93 2j5xA1 GLN 124 HG2 -0.02 0.13 0.02 -0.04 2.40 2.49 2j5xA1 GLN 124 HG3 -0.01 -0.11 0.05 -0.04 2.39 2.28 2j5xA1 GLN 124 HE21 -0.01 0.18 -0.18 -0.04 6.97 6.91 2j5xA1 GLN 124 HE22 -0.02 -0.01 -0.22 -0.04 7.69 7.40 2j5xA1 ASP 125 H -0.02 -0.09 -0.25 -0.55 8.40 7.49 2j5xA1 ASP 125 HA -0.01 0.10 0.40 -0.75 4.63 4.37 2j5xA1 ASP 125 HB2 -0.01 0.06 0.03 -0.04 2.71 2.75 2j5xA1 ASP 125 HB3 -0.02 -0.06 0.06 -0.04 2.70 2.64 2j5xA1 LEU 126 H -0.02 0.44 -0.51 -0.55 8.37 7.74 2j5xA1 LEU 126 HA -0.01 0.11 0.42 -0.75 4.35 4.11 2j5xA1 LEU 126 HB2 -0.01 0.24 0.09 -0.04 1.64 1.91 2j5xA1 LEU 126 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.50 2j5xA1 LEU 126 HG -0.02 -0.14 -0.02 -0.04 1.64 1.42 2j5xA1 LEU 126 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2j5xA1 LEU 126 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 2j5xA1 PRO 127 HA -0.00 0.07 0.23 -0.51 4.44 4.23 2j5xA1 PRO 127 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 2j5xA1 PRO 127 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2j5xA1 PRO 127 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 2j5xA1 PRO 127 HG3 -0.00 0.07 0.12 -0.04 2.03 2.18 2j5xA1 PRO 127 HD2 -0.01 0.06 0.13 -0.04 3.68 3.82 2j5xA1 PRO 127 HD3 -0.01 0.16 0.24 -0.04 3.65 4.01 2j5xA1 ASP 128 H -0.01 0.06 -0.22 -0.55 8.40 7.69 2j5xA1 ASP 128 HA -0.00 0.11 1.08 -0.75 4.63 5.06 2j5xA1 ASP 128 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 2j5xA1 ASP 128 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 2j5xA1 ALA 129 H -0.00 0.15 0.05 -0.55 8.40 8.05 2j5xA1 ALA 129 HA -0.01 0.14 0.31 -0.75 4.34 4.02 2j5xA1 ALA 129 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 2j5xA1 MET 130 H -0.01 -0.00 -0.14 -0.55 8.47 7.77 2j5xA1 MET 130 HA -0.04 -0.06 0.33 -0.75 4.52 4.00 2j5xA1 MET 130 HB2 -0.02 0.05 -0.07 -0.04 2.15 2.06 2j5xA1 MET 130 HB3 -0.03 0.14 -0.00 -0.04 2.03 2.10 2j5xA1 MET 130 HG2 -0.06 -0.05 0.00 -0.04 2.63 2.48 2j5xA1 MET 130 HG3 -0.04 -0.06 0.01 -0.04 2.56 2.43 2j5xA1 MET 130 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.96 2j5xA1 LYS 131 H -0.02 -0.00 -0.07 -0.55 8.42 7.77 2j5xA1 LYS 131 HA 0.00 0.16 0.20 -0.75 4.32 3.93 2j5xA1 LYS 131 HB2 -0.05 -0.08 0.05 -0.04 1.87 1.74 2j5xA1 LYS 131 HB3 0.15 0.03 0.10 -0.04 1.79 2.03 2j5xA1 LYS 131 HG2 0.05 0.08 0.04 -0.04 1.46 1.59 2j5xA1 LYS 131 HG3 0.03 -0.07 0.08 -0.04 1.46 1.47 2j5xA1 LYS 131 HD2 0.23 -0.01 0.02 -0.04 1.69 1.89 2j5xA1 LYS 131 HD3 0.15 0.02 0.03 -0.04 1.68 1.84 2j5xA1 LYS 131 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 2j5xA1 LYS 131 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 2j5xA1 PRO 132 HA -0.03 0.09 0.44 -0.51 4.44 4.43 2j5xA1 PRO 132 HB2 0.07 -0.03 0.10 -0.04 2.28 2.38 2j5xA1 PRO 132 HB3 -0.01 0.17 0.06 -0.04 2.02 2.21 2j5xA1 PRO 132 HG2 0.04 0.06 0.11 -0.04 2.03 2.20 2j5xA1 PRO 132 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 2j5xA1 PRO 132 HD2 0.07 0.07 0.21 -0.04 3.68 3.99 2j5xA1 PRO 132 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 2j5xA1 HIS 133 H 0.21 0.12 -0.15 -0.55 8.41 8.04 2j5xA1 HIS 133 HA 0.05 0.11 0.50 -0.75 4.63 4.53 2j5xA1 HIS 133 HB2 0.04 0.05 0.06 -0.04 3.26 3.38 2j5xA1 HIS 133 HB3 0.04 0.02 0.08 -0.04 3.20 3.30 2j5xA1 HIS 133 HD2 0.02 0.02 -0.16 -0.04 6.97 6.81 2j5xA1 HIS 133 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2j5xA1 GLU 134 H -0.54 0.22 -0.37 -0.55 8.60 7.36 2j5xA1 GLU 134 HA -0.25 0.02 0.39 -0.75 4.29 3.70 2j5xA1 GLU 134 HB2 -0.40 -0.07 -0.04 -0.04 2.09 1.55 2j5xA1 GLU 134 HB3 -0.16 0.17 -0.06 -0.04 1.99 1.90 2j5xA1 GLU 134 HG2 -0.10 0.02 -0.06 -0.04 2.34 2.15 2j5xA1 GLU 134 HG3 -0.17 -0.02 0.01 -0.04 2.34 2.12 2j5xA1 ILE 135 H -0.11 0.52 -0.02 -0.55 8.25 8.09 2j5xA1 ILE 135 HA -0.06 -0.01 0.26 -0.75 4.18 3.62 2j5xA1 ILE 135 HB -0.06 0.09 0.10 -0.04 1.89 1.98 2j5xA1 ILE 135 HG12 -0.06 0.32 0.09 -0.04 1.49 1.80 2j5xA1 ILE 135 HG13 -0.04 -0.07 -0.01 -0.04 1.21 1.05 2j5xA1 ILE 135 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 2j5xA1 ILE 135 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.75 2j5xA1 GLN 136 H -0.05 0.47 -0.26 -0.55 8.47 8.09 2j5xA1 GLN 136 HA -0.17 0.04 0.35 -0.75 4.36 3.83 2j5xA1 GLN 136 HB2 0.07 0.01 0.09 -0.04 2.15 2.28 2j5xA1 GLN 136 HB3 0.06 0.12 0.15 -0.04 2.02 2.30 2j5xA1 GLN 136 HG2 0.05 -0.09 -0.32 -0.04 2.40 1.99 2j5xA1 GLN 136 HG3 0.24 0.01 -0.04 -0.04 2.39 2.56 2j5xA1 GLN 136 HE21 0.19 -0.01 -0.00 -0.04 6.97 7.11 2j5xA1 GLN 136 HE22 0.19 -0.06 -0.06 -0.04 7.69 7.72 2j5xA1 GLU 137 H -0.03 0.49 -0.13 -0.55 8.60 8.39 2j5xA1 GLU 137 HA -0.02 -0.05 0.61 -0.75 4.29 4.07 2j5xA1 GLU 137 HB2 0.04 0.00 0.14 -0.04 2.09 2.22 2j5xA1 GLU 137 HB3 -0.01 0.09 0.19 -0.04 1.99 2.22 2j5xA1 GLU 137 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2j5xA1 GLU 137 HG3 0.03 -0.03 0.03 -0.04 2.34 2.34 2j5xA1 LYS 138 H -0.05 0.82 0.05 -0.55 8.42 8.69 2j5xA1 LYS 138 HA -0.03 0.01 0.36 -0.75 4.32 3.91 2j5xA1 LYS 138 HB2 -0.05 0.16 -0.04 -0.04 1.87 1.90 2j5xA1 LYS 138 HB3 -0.03 0.01 -0.13 -0.04 1.79 1.59 2j5xA1 LYS 138 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.29 2j5xA1 LYS 138 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2j5xA1 LYS 138 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 2j5xA1 LYS 138 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.51 2j5xA1 LYS 138 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2j5xA1 LYS 138 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2j5xA1 LEU 139 H -0.09 0.48 -0.40 -0.55 8.37 7.82 2j5xA1 LEU 139 HA -0.04 0.11 0.74 -0.75 4.35 4.40 2j5xA1 LEU 139 HB2 -0.16 0.13 -0.00 -0.04 1.64 1.56 2j5xA1 LEU 139 HB3 -0.21 0.00 0.02 -0.04 1.64 1.41 2j5xA1 LEU 139 HG -0.04 -0.04 -0.14 -0.04 1.64 1.38 2j5xA1 LEU 139 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.66 2j5xA1 LEU 139 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.67 2j5xA1 GLY 140 H -0.06 0.37 -0.45 -0.55 8.43 7.74 2j5xA1 GLY 140 HA2 -0.05 -0.04 0.30 -0.51 4.01 3.71 2j5xA1 GLY 140 HA3 0.03 0.04 0.35 -0.51 4.01 3.92 2j5xA1 LEU 141 H -0.28 0.39 -0.05 -0.55 8.37 7.88 2j5xA1 LEU 141 HA -0.63 0.27 0.66 -0.75 4.35 3.89 2j5xA1 LEU 141 HB2 -0.80 0.08 0.08 -0.04 1.64 0.96 2j5xA1 LEU 141 HB3 -2.72 -0.02 -0.16 -0.04 1.64 -1.30 2j5xA1 LEU 141 HG -1.00 -0.09 -0.14 -0.04 1.64 0.37 2j5xA1 LEU 141 HD13 -1.17 0.04 -0.09 -0.04 0.93 -0.33 2j5xA1 LEU 141 HD23 -0.45 0.03 -0.26 -0.04 0.89 0.17 2j5xA1 THR 142 H -0.16 0.14 0.01 -0.55 8.28 7.72 2j5xA1 THR 142 HA 0.40 0.07 0.42 -0.75 4.39 4.53 2j5xA1 THR 142 HB 0.04 -0.05 0.05 -0.04 4.32 4.33 2j5xA1 THR 142 HG23 0.12 0.00 -0.08 -0.04 1.22 1.22 2j5xA1 ARG 143 H -0.00 0.02 -0.47 -0.55 8.46 7.46 2j5xA1 ARG 143 HA 0.06 0.04 0.37 -0.75 4.34 4.06 2j5xA1 ARG 143 HB2 0.01 -0.09 0.02 -0.04 1.90 1.79 2j5xA1 ARG 143 HB3 -0.01 0.11 0.01 -0.04 1.80 1.88 2j5xA1 ARG 143 HG2 0.01 0.06 0.11 -0.04 1.67 1.81 2j5xA1 ARG 143 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 2j5xA1 ARG 143 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 2j5xA1 ARG 143 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.17 2j5xA1 ILE 144 H 0.19 0.60 -0.70 -0.55 8.25 7.79 2j5xA1 ILE 144 HA 0.11 0.05 0.64 -0.75 4.18 4.22 2j5xA1 ILE 144 HB -0.06 0.16 0.09 -0.04 1.89 2.04 2j5xA1 ILE 144 HG12 -0.04 -0.00 -0.54 -0.04 1.49 0.87 2j5xA1 ILE 144 HG13 -0.15 -0.08 -0.04 -0.04 1.21 0.90 2j5xA1 ILE 144 HG23 0.18 -0.02 -0.20 -0.04 0.93 0.85 2j5xA1 ILE 144 HD13 0.09 0.01 0.09 -0.04 0.88 1.03 2j5xA1 ARG 145 H 0.13 0.12 0.06 -0.55 8.46 8.22 2j5xA1 ARG 145 HA 0.18 0.24 0.83 -0.75 4.34 4.83 2j5xA1 ARG 145 HB2 0.08 -0.01 0.05 -0.04 1.90 1.98 2j5xA1 ARG 145 HB3 0.07 -0.11 0.15 -0.04 1.80 1.87 2j5xA1 ARG 145 HG2 0.09 0.02 0.08 -0.04 1.67 1.82 2j5xA1 ARG 145 HG3 0.14 0.07 -0.19 -0.04 1.67 1.65 2j5xA1 ARG 145 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.21 2j5xA1 ARG 145 HD3 0.05 -0.04 0.02 -0.04 3.22 3.22 2j5xA1 ASP 146 H 0.06 0.07 0.13 -0.55 8.40 8.12 2j5xA1 ASP 146 HA 0.04 -0.04 0.35 -0.75 4.63 4.22 2j5xA1 ASP 146 HB2 0.05 0.19 0.20 -0.04 2.71 3.11 2j5xA1 ASP 146 HB3 0.04 -0.01 0.16 -0.04 2.70 2.85 2j5xA1 ARG 147 H 0.08 0.07 -0.06 -0.55 8.46 7.99 2j5xA1 ARG 147 HA 0.10 0.09 0.45 -0.75 4.34 4.23 2j5xA1 ARG 147 HB2 0.13 0.30 -0.41 -0.04 1.90 1.87 2j5xA1 ARG 147 HB3 0.28 -0.06 -0.37 -0.04 1.80 1.60 2j5xA1 ARG 147 HG2 0.12 -0.01 -0.10 -0.04 1.67 1.64 2j5xA1 ARG 147 HG3 0.22 -0.04 -0.24 -0.04 1.67 1.57 2j5xA1 ARG 147 HD2 0.11 -0.11 0.11 -0.04 3.22 3.29 2j5xA1 ARG 147 HD3 0.08 0.05 0.18 -0.04 3.22 3.49 2j5xA1 ASN 148 H 0.15 0.27 0.11 -0.55 8.53 8.52 2j5xA1 ASN 148 HA 0.10 0.08 0.73 -0.75 4.76 4.91 2j5xA1 ASN 148 HB2 0.07 -0.00 0.13 -0.04 2.88 3.03 2j5xA1 ASN 148 HB3 0.16 0.01 0.21 -0.04 2.79 3.13 2j5xA1 ASN 148 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 2j5xA1 ASN 148 HD22 0.01 -0.01 0.00 -0.04 7.74 7.71 2j5xA1 TRP 149 H -0.04 0.23 0.25 -0.55 7.97 7.87 2j5xA1 TRP 149 HA 0.20 0.29 1.02 -0.75 4.62 5.37 2j5xA1 TRP 149 HB2 -0.04 -0.03 0.02 -0.04 3.23 3.15 2j5xA1 TRP 149 HB3 0.05 0.05 -0.20 -0.04 3.23 3.08 2j5xA1 TRP 149 HD1 0.05 0.02 -0.19 -0.04 7.22 7.06 2j5xA1 TRP 149 HE1 0.04 0.58 0.15 -0.04 10.20 10.93 2j5xA1 TRP 149 HE3 -0.06 -0.03 -0.52 -0.04 7.59 6.93 2j5xA1 TRP 149 HZ2 0.03 0.05 -0.19 -0.04 7.44 7.29 2j5xA1 TRP 149 HZ3 -0.01 -0.12 -0.07 -0.04 7.13 6.89 2j5xA1 TRP 149 HH2 0.03 -0.09 -0.09 -0.04 7.19 7.00 2j5xA1 TYR 150 H -0.21 0.59 0.35 -0.55 8.29 8.47 2j5xA1 TYR 150 HA -0.03 0.08 0.64 -0.75 4.56 4.50 2j5xA1 TYR 150 HB2 -0.55 0.11 -0.08 -0.04 3.06 2.49 2j5xA1 TYR 150 HB3 -2.25 -0.00 -0.01 -0.04 2.98 0.68 2j5xA1 TYR 150 HD2 -0.52 0.01 -0.02 -0.04 7.15 6.58 2j5xA1 TYR 150 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.67 2j5xA1 VAL 151 H -0.30 0.18 0.09 -0.55 8.24 7.67 2j5xA1 VAL 151 HA -0.34 0.17 0.93 -0.75 4.13 4.14 2j5xA1 VAL 151 HB -0.12 -0.03 0.17 -0.04 2.12 2.10 2j5xA1 VAL 151 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.69 2j5xA1 VAL 151 HG23 0.04 0.00 -0.08 -0.04 0.95 0.87 2j5xA1 GLN 152 H -0.49 0.52 0.23 -0.55 8.47 8.19 2j5xA1 GLN 152 HA -0.35 0.13 0.72 -0.75 4.36 4.11 2j5xA1 GLN 152 HB2 -0.22 -0.00 -0.02 -0.04 2.15 1.87 2j5xA1 GLN 152 HB3 -0.19 0.03 0.09 -0.04 2.02 1.90 2j5xA1 GLN 152 HG2 0.30 0.01 -0.08 -0.04 2.40 2.59 2j5xA1 GLN 152 HG3 0.26 -0.01 -0.34 -0.04 2.39 2.25 2j5xA1 GLN 152 HE21 0.31 -0.03 -0.13 -0.04 6.97 7.07 2j5xA1 GLN 152 HE22 0.27 0.04 -0.37 -0.04 7.69 7.58 2j5xA1 PRO 153 HA 0.00 0.18 0.82 -0.51 4.44 4.93 2j5xA1 PRO 153 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.17 2j5xA1 PRO 153 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 2j5xA1 PRO 153 HG2 0.04 0.00 0.10 -0.04 2.03 2.14 2j5xA1 PRO 153 HG3 0.01 0.01 0.12 -0.04 2.03 2.14 2j5xA1 PRO 153 HD2 0.05 0.04 0.26 -0.04 3.68 3.99 2j5xA1 PRO 153 HD3 -0.08 0.34 0.34 -0.04 3.65 4.20 2j5xA1 SER 154 H -0.01 0.73 0.32 -0.55 8.46 8.94 2j5xA1 SER 154 HA -0.04 0.28 0.60 -0.75 4.49 4.57 2j5xA1 SER 154 HB2 -0.32 -0.06 -0.08 -0.04 3.95 3.44 2j5xA1 SER 154 HB3 -0.14 0.10 -0.36 -0.04 3.93 3.48 2j5xA1 CYS 155 H -0.10 0.61 0.10 -0.55 8.50 8.56 2j5xA1 CYS 155 HA -0.08 -0.09 0.65 -0.75 4.58 4.30 2j5xA1 CYS 155 HB2 -0.04 0.01 0.13 -0.04 2.97 3.03 2j5xA1 CYS 155 HB3 -0.04 0.06 0.16 -0.04 2.97 3.11 2j5xA1 ALA 156 H -0.13 0.14 0.05 -0.55 8.40 7.92 2j5xA1 ALA 156 HA -0.18 0.14 0.23 -0.75 4.34 3.78 2j5xA1 ALA 156 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 2j5xA1 THR 157 H -0.06 -0.05 -0.23 -0.55 8.28 7.39 2j5xA1 THR 157 HA -0.04 0.14 0.33 -0.75 4.39 4.07 2j5xA1 THR 157 HB -0.03 0.11 -0.01 -0.04 4.32 4.35 2j5xA1 THR 157 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2j5xA1 SER 158 H -0.04 -0.09 -0.18 -0.55 8.46 7.60 2j5xA1 SER 158 HA -0.02 0.22 0.64 -0.75 4.49 4.58 2j5xA1 SER 158 HB2 -0.01 0.07 0.05 -0.04 3.95 4.01 2j5xA1 SER 158 HB3 -0.02 0.00 0.05 -0.04 3.93 3.93 2j5xA1 GLY 159 H -0.06 0.65 0.04 -0.55 8.43 8.51 2j5xA1 GLY 159 HA2 -0.06 0.02 0.22 -0.51 4.01 3.68 2j5xA1 GLY 159 HA3 -0.00 0.28 0.81 -0.51 4.01 4.59 2j5xA1 ASP 160 H -0.03 0.07 -0.02 -0.55 8.40 7.87 2j5xA1 ASP 160 HA 0.01 0.07 0.35 -0.75 4.63 4.31 2j5xA1 ASP 160 HB2 -0.02 -0.14 0.08 -0.04 2.71 2.59 2j5xA1 ASP 160 HB3 0.01 0.10 -0.01 -0.04 2.70 2.76 2j5xA1 GLY 161 H 0.05 0.14 0.18 -0.55 8.43 8.25 2j5xA1 GLY 161 HA2 0.10 0.01 0.37 -0.51 4.01 3.98 2j5xA1 GLY 161 HA3 0.06 0.48 0.60 -0.51 4.01 4.64 2j5xA1 LEU 162 H -0.03 0.47 -0.46 -0.55 8.37 7.80 2j5xA1 LEU 162 HA -0.09 0.08 0.17 -0.75 4.35 3.75 2j5xA1 LEU 162 HB2 -0.14 0.05 0.13 -0.04 1.64 1.64 2j5xA1 LEU 162 HB3 -0.29 0.04 -0.06 -0.04 1.64 1.29 2j5xA1 LEU 162 HG -0.19 0.00 -0.27 -0.04 1.64 1.14 2j5xA1 LEU 162 HD13 -0.21 0.03 -0.04 -0.04 0.93 0.66 2j5xA1 LEU 162 HD23 -0.68 -0.04 -0.21 -0.04 0.89 -0.07 2j5xA1 TYR 163 H 0.08 0.22 0.03 -0.55 8.29 8.07 2j5xA1 TYR 163 HA -0.23 0.11 0.43 -0.75 4.56 4.12 2j5xA1 TYR 163 HB2 -0.12 -0.03 0.09 -0.04 3.06 2.96 2j5xA1 TYR 163 HB3 -0.28 0.05 -0.02 -0.04 2.98 2.69 2j5xA1 TYR 163 HD2 -1.18 -0.03 0.02 -0.04 7.15 5.92 2j5xA1 TYR 163 HE2 -0.30 0.06 -0.02 -0.04 6.85 6.56 2j5xA1 GLU 164 H 0.16 -0.01 -0.48 -0.55 8.60 7.73 2j5xA1 GLU 164 HA 0.22 0.05 0.30 -0.75 4.29 4.11 2j5xA1 GLU 164 HB2 0.17 0.13 0.01 -0.04 2.09 2.37 2j5xA1 GLU 164 HB3 0.18 0.05 0.05 -0.04 1.99 2.23 2j5xA1 GLU 164 HG2 0.12 0.06 0.03 -0.04 2.34 2.50 2j5xA1 GLU 164 HG3 0.15 0.03 -0.02 -0.04 2.34 2.46 2j5xA1 GLY 165 H 0.20 0.41 -0.53 -0.55 8.43 7.97 2j5xA1 GLY 165 HA2 0.17 0.04 0.50 -0.51 4.01 4.21 2j5xA1 GLY 165 HA3 0.07 0.06 0.24 -0.51 4.01 3.88 2j5xA1 LEU 166 H 0.04 0.42 0.04 -0.55 8.37 8.32 2j5xA1 LEU 166 HA -0.15 0.03 0.42 -0.75 4.35 3.89 2j5xA1 LEU 166 HB2 -0.06 0.06 0.18 -0.04 1.64 1.78 2j5xA1 LEU 166 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 2j5xA1 LEU 166 HG -0.37 -0.00 -0.04 -0.04 1.64 1.19 2j5xA1 LEU 166 HD13 -0.49 -0.00 -0.08 -0.04 0.93 0.32 2j5xA1 LEU 166 HD23 -1.13 -0.00 -0.06 -0.04 0.89 -0.34 2j5xA1 THR 167 H 0.31 0.62 -0.24 -0.55 8.28 8.42 2j5xA1 THR 167 HA 0.27 0.02 0.27 -0.75 4.39 4.20 2j5xA1 THR 167 HB 0.26 0.13 0.05 -0.04 4.32 4.72 2j5xA1 THR 167 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.21 2j5xA1 TRP 168 H 0.39 0.33 -0.33 -0.55 7.97 7.81 2j5xA1 TRP 168 HA 0.04 -0.02 0.30 -0.75 4.62 4.18 2j5xA1 TRP 168 HB2 0.07 -0.00 0.11 -0.04 3.23 3.36 2j5xA1 TRP 168 HB3 0.11 0.14 0.13 -0.04 3.23 3.56 2j5xA1 TRP 168 HD1 -0.27 -0.03 -0.03 -0.04 7.22 6.84 2j5xA1 TRP 168 HE1 -0.14 0.00 -0.11 -0.04 10.20 9.92 2j5xA1 TRP 168 HE3 0.06 0.06 -0.29 -0.04 7.59 7.38 2j5xA1 TRP 168 HZ2 0.04 -0.03 -0.38 -0.04 7.44 7.02 2j5xA1 TRP 168 HZ3 0.06 -0.02 -0.31 -0.04 7.13 6.82 2j5xA1 TRP 168 HH2 0.10 0.12 -0.23 -0.04 7.19 7.15 2j5xA1 LEU 169 H 0.39 0.45 -0.24 -0.55 8.37 8.42 2j5xA1 LEU 169 HA -0.03 0.05 0.32 -0.75 4.35 3.94 2j5xA1 LEU 169 HB2 0.34 0.12 0.07 -0.04 1.64 2.12 2j5xA1 LEU 169 HB3 0.26 -0.02 -0.13 -0.04 1.64 1.71 2j5xA1 LEU 169 HG 0.39 0.05 -0.07 -0.04 1.64 1.98 2j5xA1 LEU 169 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.79 2j5xA1 LEU 169 HD23 0.34 -0.00 -0.13 -0.04 0.89 1.06 2j5xA1 THR 170 H 0.26 0.54 -0.12 -0.55 8.28 8.41 2j5xA1 THR 170 HA 0.08 0.02 0.46 -0.75 4.39 4.20 2j5xA1 THR 170 HB 0.15 0.13 0.20 -0.04 4.32 4.76 2j5xA1 THR 170 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 2j5xA1 SER 171 H -0.01 0.66 -0.09 -0.55 8.46 8.48 2j5xA1 SER 171 HA -0.07 -0.03 0.26 -0.75 4.49 3.90 2j5xA1 SER 171 HB2 -0.04 0.14 0.08 -0.04 3.95 4.10 2j5xA1 SER 171 HB3 -0.22 0.01 -0.02 -0.04 3.93 3.66 2j5xA1 ASN 172 H -0.34 0.41 -0.46 -0.55 8.53 7.59 2j5xA1 ASN 172 HA -0.31 0.08 0.72 -0.75 4.76 4.50 2j5xA1 ASN 172 HB2 -1.57 0.16 0.07 -0.04 2.88 1.51 2j5xA1 ASN 172 HB3 -0.78 -0.08 0.16 -0.04 2.79 2.05 2j5xA1 ASN 172 HD21 -0.21 -0.05 -0.07 -0.04 7.03 6.65 2j5xA1 ASN 172 HD22 -0.50 -0.04 -0.07 -0.04 7.74 7.09 2j5xA1 TYR 173 H -0.06 0.31 -0.36 -0.55 8.29 7.63 2j5xA1 TYR 173 HA -0.11 0.06 0.83 -0.75 4.56 4.59 2j5xA1 TYR 173 HB2 -0.08 0.10 -0.13 -0.04 3.06 2.90 2j5xA1 TYR 173 HB3 -0.08 0.11 0.08 -0.04 2.98 3.05 2j5xA1 TYR 173 HD2 -0.05 0.03 0.04 -0.04 7.15 7.13 2j5xA1 TYR 173 HE2 -0.03 -0.02 0.02 -0.04 6.85 6.77 2j5xA1 LYS 174 H -0.19 0.16 0.00 -0.55 8.42 7.83 2j5xA1 LYS 174 HA -0.26 0.22 0.62 -0.75 4.32 4.15