============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 19 0.840 -84.619 27.299 58.721 -99.200 -91.000 PHE 20 1.000 -87.849 34.126 62.154 -99.200 -91.000 TRP 28 1.040 -90.201 38.220 61.224 -99.200 -91.000 TRP6 28 1.020 -88.406 39.440 62.031 -99.200 -91.000 HIS 29 0.900 -97.528 40.275 55.033 -99.200 -91.000 PHE 32 1.000 -90.207 44.513 53.127 -99.200 -91.000 PHE 46 1.000 -80.390 45.625 53.913 -99.200 -91.000 TYR 50 0.840 -76.796 46.873 59.237 -99.200 -91.000 PHE 53 1.000 -79.853 49.617 66.509 -99.200 -91.000 PHE 54 1.000 -74.703 49.139 64.930 -99.200 -91.000 PHE 56 1.000 -67.281 55.928 67.728 -99.200 -91.000 PHE 62 1.000 -71.507 44.308 57.503 -99.200 -91.000 HIS 65 0.900 -69.460 45.478 50.284 -99.200 -91.000 PHE 67 1.000 -80.591 46.501 48.354 -99.200 -91.000 PHE 70 1.000 -80.440 40.307 54.373 -99.200 -91.000 PHE 77 1.000 -86.264 49.112 43.616 -99.200 -91.000 HIS 79 0.900 -89.836 42.352 45.470 -99.200 -91.000 PHE 80 1.000 -92.535 39.310 54.903 -99.200 -91.000 PHE 83 1.000 -85.266 42.585 55.993 -99.200 -91.000 TRP 101 1.040 -76.746 34.589 54.292 -99.200 -91.000 TRP6 101 1.020 -75.664 36.447 55.156 -99.200 -91.000 PHE 103 1.000 -67.701 31.129 48.940 -99.200 -91.000 TYR 106 0.840 -65.758 37.072 53.851 -99.200 -91.000 HIS 110 0.900 -73.159 36.454 44.970 -99.200 -91.000 TYR 113 0.840 -63.486 28.532 42.107 -99.200 -91.000 PHE 116 1.000 -55.557 40.188 48.048 -99.200 -91.000 TYR 127 0.840 -59.322 47.952 60.258 -99.200 -91.000 PHE 151 1.000 -57.856 35.606 48.681 -99.200 -91.000 TYR 161 0.840 -58.513 34.204 40.968 -99.200 -91.000 PHE 167 1.000 -65.482 31.079 54.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju0A4 ALA 3 H 0.01 0.17 0.06 -0.55 8.40 8.09 2ju0A4 ALA 3 HA 0.01 0.03 0.22 -0.75 4.34 3.84 2ju0A4 ALA 3 HB3 0.00 -0.04 0.08 -0.04 1.41 1.41 2ju0A4 LYS 4 H 0.00 0.17 0.06 -0.55 8.42 8.10 2ju0A4 LYS 4 HA 0.00 0.11 0.36 -0.75 4.32 4.05 2ju0A4 LYS 4 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 2ju0A4 LYS 4 HB3 0.00 0.00 0.15 -0.04 1.79 1.91 2ju0A4 LYS 4 HG2 0.00 0.03 0.04 -0.04 1.46 1.48 2ju0A4 LYS 4 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 2ju0A4 LYS 4 HD2 0.00 -0.06 -0.12 -0.04 1.69 1.47 2ju0A4 LYS 4 HD3 0.00 -0.00 0.08 -0.04 1.68 1.72 2ju0A4 LYS 4 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2ju0A4 LYS 4 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2ju0A4 THR 5 H 0.01 0.00 -1.27 -0.55 8.28 6.47 2ju0A4 THR 5 HA 0.01 -0.01 0.35 -0.75 4.39 3.98 2ju0A4 THR 5 HB 0.01 0.01 0.07 -0.04 4.32 4.37 2ju0A4 THR 5 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 2ju0A4 SER 6 H 0.01 0.10 0.30 -0.55 8.46 8.33 2ju0A4 SER 6 HA 0.01 0.02 0.54 -0.75 4.49 4.30 2ju0A4 SER 6 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 2ju0A4 SER 6 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2ju0A4 LYS 7 H 0.01 0.01 0.11 -0.55 8.42 8.01 2ju0A4 LYS 7 HA 0.02 0.26 0.67 -0.75 4.32 4.53 2ju0A4 LYS 7 HB2 0.02 -0.14 0.12 -0.04 1.87 1.83 2ju0A4 LYS 7 HB3 0.03 -0.05 0.17 -0.04 1.79 1.90 2ju0A4 LYS 7 HG2 0.02 0.12 -0.09 -0.04 1.46 1.46 2ju0A4 LYS 7 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 2ju0A4 LYS 7 HD2 0.02 0.08 0.01 -0.04 1.69 1.75 2ju0A4 LYS 7 HD3 0.02 -0.11 0.03 -0.04 1.68 1.58 2ju0A4 LYS 7 HE2 0.03 -0.07 0.02 -0.04 2.99 2.93 2ju0A4 LYS 7 HE3 0.02 0.06 0.00 -0.04 2.99 3.04 2ju0A4 LEU 8 H 0.03 0.17 0.02 -0.55 8.37 8.04 2ju0A4 LEU 8 HA -0.00 0.03 0.58 -0.75 4.35 4.21 2ju0A4 LEU 8 HB2 -0.02 0.18 -0.13 -0.04 1.64 1.63 2ju0A4 LEU 8 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2ju0A4 LEU 8 HG -0.39 -0.00 -0.07 -0.04 1.64 1.13 2ju0A4 LEU 8 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 2ju0A4 LEU 8 HD23 -0.57 0.01 -0.02 -0.04 0.89 0.26 2ju0A4 SER 9 H 0.02 -0.04 -0.03 -0.55 8.46 7.87 2ju0A4 SER 9 HA 0.07 0.12 0.36 -0.75 4.49 4.28 2ju0A4 SER 9 HB2 0.05 0.02 0.14 -0.04 3.95 4.12 2ju0A4 SER 9 HB3 0.08 0.23 0.36 -0.04 3.93 4.55 2ju0A4 LYS 10 H 0.03 0.23 0.11 -0.55 8.42 8.23 2ju0A4 LYS 10 HA 0.03 0.16 0.49 -0.75 4.32 4.25 2ju0A4 LYS 10 HB2 0.02 0.10 0.05 -0.04 1.87 1.99 2ju0A4 LYS 10 HB3 0.03 0.07 0.13 -0.04 1.79 1.97 2ju0A4 LYS 10 HG2 0.02 -0.21 0.14 -0.04 1.46 1.37 2ju0A4 LYS 10 HG3 0.02 0.08 -0.11 -0.04 1.46 1.41 2ju0A4 LYS 10 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 2ju0A4 LYS 10 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2ju0A4 LYS 10 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2ju0A4 LYS 10 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 2ju0A4 ASP 11 H 0.02 0.01 -0.11 -0.55 8.40 7.78 2ju0A4 ASP 11 HA 0.02 0.17 0.40 -0.75 4.63 4.47 2ju0A4 ASP 11 HB2 0.02 0.02 0.07 -0.04 2.71 2.77 2ju0A4 ASP 11 HB3 0.02 -0.07 -0.02 -0.04 2.70 2.58 2ju0A4 ASP 12 H 0.03 -0.12 -0.26 -0.55 8.40 7.49 2ju0A4 ASP 12 HA 0.02 0.12 0.32 -0.75 4.63 4.34 2ju0A4 ASP 12 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 2ju0A4 ASP 12 HB3 0.05 0.04 -0.07 -0.04 2.70 2.67 2ju0A4 LEU 13 H 0.04 0.35 -0.23 -0.55 8.37 7.98 2ju0A4 LEU 13 HA 0.05 -0.04 0.42 -0.75 4.35 4.03 2ju0A4 LEU 13 HB2 0.04 0.09 0.21 -0.04 1.64 1.94 2ju0A4 LEU 13 HB3 0.03 0.09 0.08 -0.04 1.64 1.80 2ju0A4 LEU 13 HG 0.05 0.05 0.18 -0.04 1.64 1.89 2ju0A4 LEU 13 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 2ju0A4 LEU 13 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.86 2ju0A4 THR 14 H 0.03 0.39 -0.23 -0.55 8.28 7.92 2ju0A4 THR 14 HA 0.02 0.08 0.47 -0.75 4.39 4.21 2ju0A4 THR 14 HB 0.02 0.02 0.15 -0.04 4.32 4.46 2ju0A4 THR 14 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.13 2ju0A4 CYS 15 H 0.02 0.74 0.02 -0.55 8.50 8.73 2ju0A4 CYS 15 HA 0.01 0.03 0.36 -0.75 4.58 4.22 2ju0A4 CYS 15 HB2 0.01 -0.04 0.07 -0.04 2.97 2.97 2ju0A4 CYS 15 HB3 0.01 -0.02 0.07 -0.04 2.97 2.99 2ju0A4 LEU 16 H 0.03 0.18 -1.00 -0.55 8.37 7.03 2ju0A4 LEU 16 HA 0.02 0.12 0.85 -0.75 4.35 4.59 2ju0A4 LEU 16 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 2ju0A4 LEU 16 HB3 0.05 0.01 0.27 -0.04 1.64 1.93 2ju0A4 LEU 16 HG 0.05 -0.26 -0.01 -0.04 1.64 1.38 2ju0A4 LEU 16 HD13 0.04 0.02 0.08 -0.04 0.93 1.03 2ju0A4 LEU 16 HD23 0.09 0.01 0.08 -0.04 0.89 1.03 2ju0A4 LYS 17 H 0.04 0.15 0.19 -0.55 8.42 8.25 2ju0A4 LYS 17 HA 0.04 -0.08 0.29 -0.75 4.32 3.82 2ju0A4 LYS 17 HB2 0.02 -0.04 0.22 -0.04 1.87 2.04 2ju0A4 LYS 17 HB3 0.03 0.02 0.15 -0.04 1.79 1.95 2ju0A4 LYS 17 HG2 0.02 -0.10 0.02 -0.04 1.46 1.36 2ju0A4 LYS 17 HG3 0.02 0.04 -0.85 -0.04 1.46 0.63 2ju0A4 LYS 17 HD2 0.02 0.17 -0.24 -0.04 1.69 1.60 2ju0A4 LYS 17 HD3 0.02 -0.10 0.09 -0.04 1.68 1.64 2ju0A4 LYS 17 HE2 0.01 0.19 -0.03 -0.04 2.99 3.13 2ju0A4 LYS 17 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 2ju0A4 GLN 18 H 0.04 -0.37 -0.73 -0.55 8.47 6.87 2ju0A4 GLN 18 HA 0.02 0.19 0.82 -0.75 4.36 4.64 2ju0A4 GLN 18 HB2 0.02 -0.04 0.05 -0.04 2.15 2.13 2ju0A4 GLN 18 HB3 0.02 0.26 -0.07 -0.04 2.02 2.20 2ju0A4 GLN 18 HG2 0.03 -0.31 0.12 -0.04 2.40 2.20 2ju0A4 GLN 18 HG3 0.03 -0.01 -0.16 -0.04 2.39 2.21 2ju0A4 GLN 18 HE21 0.02 0.33 0.07 -0.04 6.97 7.35 2ju0A4 GLN 18 HE22 0.01 -0.05 0.06 -0.04 7.69 7.67 2ju0A4 SER 19 H 0.05 -0.05 0.06 -0.55 8.46 7.98 2ju0A4 SER 19 HA 0.06 0.28 0.75 -0.75 4.49 4.82 2ju0A4 SER 19 HB2 0.09 0.08 0.05 -0.04 3.95 4.12 2ju0A4 SER 19 HB3 0.14 -0.14 0.07 -0.04 3.93 3.96 2ju0A4 THR 20 H 0.09 -0.09 0.02 -0.55 8.28 7.76 2ju0A4 THR 20 HA 0.13 -0.05 0.26 -0.75 4.39 3.97 2ju0A4 THR 20 HB 0.09 -0.07 -0.14 -0.04 4.32 4.15 2ju0A4 THR 20 HG23 0.05 0.00 -0.32 -0.04 1.22 0.91 2ju0A4 TYR 21 H 0.29 0.02 -0.23 -0.55 8.29 7.82 2ju0A4 TYR 21 HA -0.10 0.16 0.30 -0.75 4.56 4.17 2ju0A4 TYR 21 HB2 -0.09 -0.12 0.06 -0.04 3.06 2.88 2ju0A4 TYR 21 HB3 -0.31 0.03 -0.05 -0.04 2.98 2.61 2ju0A4 TYR 21 HD2 -0.14 -0.05 -0.12 -0.04 7.15 6.80 2ju0A4 TYR 21 HE2 -0.09 0.11 -0.07 -0.04 6.85 6.76 2ju0A4 PHE 22 H 0.24 -0.18 -0.72 -0.55 8.34 7.12 2ju0A4 PHE 22 HA 0.09 0.26 0.81 -0.75 4.62 5.03 2ju0A4 PHE 22 HB2 0.12 -0.06 0.08 -0.04 3.15 3.25 2ju0A4 PHE 22 HB3 0.19 -0.13 0.07 -0.04 3.06 3.15 2ju0A4 PHE 22 HD2 0.08 -0.02 -0.07 -0.04 7.28 7.23 2ju0A4 PHE 22 HE2 -0.05 0.04 -0.12 -0.04 7.38 7.21 2ju0A4 PHE 22 HZ -0.21 0.08 -0.16 -0.04 7.32 6.99 2ju0A4 ASP 23 H 0.34 0.05 0.14 -0.55 8.40 8.38 2ju0A4 ASP 23 HA 0.12 0.32 0.50 -0.75 4.63 4.82 2ju0A4 ASP 23 HB2 0.17 -0.12 -0.07 -0.04 2.71 2.66 2ju0A4 ASP 23 HB3 0.10 -0.26 0.22 -0.04 2.70 2.72 2ju0A4 ARG 24 H 0.08 0.25 0.20 -0.55 8.46 8.44 2ju0A4 ARG 24 HA 0.08 0.18 0.82 -0.75 4.34 4.67 2ju0A4 ARG 24 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 2ju0A4 ARG 24 HB3 0.05 0.06 0.08 -0.04 1.80 1.95 2ju0A4 ARG 24 HG2 0.04 0.10 0.04 -0.04 1.67 1.81 2ju0A4 ARG 24 HG3 0.06 -0.03 -0.02 -0.04 1.67 1.64 2ju0A4 ARG 24 HD2 0.06 -0.17 0.08 -0.04 3.22 3.15 2ju0A4 ARG 24 HD3 0.04 0.09 0.02 -0.04 3.22 3.33 2ju0A4 ARG 25 H 0.07 0.06 0.08 -0.55 8.46 8.12 2ju0A4 ARG 25 HA 0.06 0.24 0.81 -0.75 4.34 4.69 2ju0A4 ARG 25 HB2 0.04 0.02 0.04 -0.04 1.90 1.95 2ju0A4 ARG 25 HB3 0.02 0.07 0.10 -0.04 1.80 1.95 2ju0A4 ARG 25 HG2 0.03 0.06 -0.02 -0.04 1.67 1.70 2ju0A4 ARG 25 HG3 0.04 -0.10 -0.27 -0.04 1.67 1.30 2ju0A4 ARG 25 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 2ju0A4 ARG 25 HD3 0.02 0.05 -0.01 -0.04 3.22 3.24 2ju0A4 GLU 26 H 0.10 -0.01 -0.27 -0.55 8.60 7.87 2ju0A4 GLU 26 HA -0.00 0.25 0.60 -0.75 4.29 4.38 2ju0A4 GLU 26 HB2 0.12 0.11 -0.02 -0.04 2.09 2.26 2ju0A4 GLU 26 HB3 0.19 -0.14 0.03 -0.04 1.99 2.03 2ju0A4 GLU 26 HG2 0.01 0.10 -0.09 -0.04 2.34 2.31 2ju0A4 GLU 26 HG3 0.16 -0.05 -0.37 -0.04 2.34 2.04 2ju0A4 ILE 27 H 0.17 0.15 -0.14 -0.55 8.25 7.88 2ju0A4 ILE 27 HA 0.32 0.09 0.31 -0.75 4.18 4.14 2ju0A4 ILE 27 HB 0.15 0.05 -0.01 -0.04 1.89 2.04 2ju0A4 ILE 27 HG12 0.12 0.06 0.01 -0.04 1.49 1.64 2ju0A4 ILE 27 HG13 0.12 0.04 0.01 -0.04 1.21 1.33 2ju0A4 ILE 27 HG23 0.20 0.01 -0.21 -0.04 0.93 0.89 2ju0A4 ILE 27 HD13 0.22 0.01 0.05 -0.04 0.88 1.12 2ju0A4 GLN 28 H 0.14 0.08 -0.74 -0.55 8.47 7.41 2ju0A4 GLN 28 HA 0.22 0.05 0.40 -0.75 4.36 4.27 2ju0A4 GLN 28 HB2 0.07 0.17 -0.09 -0.04 2.15 2.25 2ju0A4 GLN 28 HB3 0.10 0.02 0.06 -0.04 2.02 2.15 2ju0A4 GLN 28 HG2 0.10 -0.08 -0.08 -0.04 2.40 2.29 2ju0A4 GLN 28 HG3 0.07 0.07 0.02 -0.04 2.39 2.51 2ju0A4 GLN 28 HE21 0.11 0.01 -0.10 -0.04 6.97 6.95 2ju0A4 GLN 28 HE22 0.10 -0.06 -0.09 -0.04 7.69 7.59 2ju0A4 GLN 29 H 0.09 0.37 -0.57 -0.55 8.47 7.81 2ju0A4 GLN 29 HA -0.07 0.08 0.47 -0.75 4.36 4.08 2ju0A4 GLN 29 HB2 -0.14 0.01 0.24 -0.04 2.15 2.22 2ju0A4 GLN 29 HB3 -0.49 -0.05 0.19 -0.04 2.02 1.63 2ju0A4 GLN 29 HG2 -0.36 -0.00 -0.14 -0.04 2.40 1.86 2ju0A4 GLN 29 HG3 -0.18 0.01 0.02 -0.04 2.39 2.20 2ju0A4 GLN 29 HE21 -0.14 0.01 -0.02 -0.04 6.97 6.78 2ju0A4 GLN 29 HE22 -0.16 0.01 -0.03 -0.04 7.69 7.47 2ju0A4 TRP 30 H 0.08 0.33 -0.01 -0.55 7.97 7.82 2ju0A4 TRP 30 HA 0.14 0.08 0.32 -0.75 4.62 4.40 2ju0A4 TRP 30 HB2 0.48 0.01 -0.00 -0.04 3.23 3.68 2ju0A4 TRP 30 HB3 0.40 0.02 -0.02 -0.04 3.23 3.58 2ju0A4 TRP 30 HD1 -0.16 -0.01 -0.15 -0.04 7.22 6.86 2ju0A4 TRP 30 HE1 -1.16 -0.07 -0.12 -0.04 10.20 8.80 2ju0A4 TRP 30 HE3 0.21 -0.02 -0.03 -0.04 7.59 7.70 2ju0A4 TRP 30 HZ2 -0.06 0.03 -0.06 -0.04 7.44 7.31 2ju0A4 TRP 30 HZ3 0.14 0.04 -0.05 -0.04 7.13 7.21 2ju0A4 TRP 30 HH2 0.08 0.06 -0.04 -0.04 7.19 7.24 2ju0A4 HIS 31 H 0.40 0.33 -0.51 -0.55 8.41 8.09 2ju0A4 HIS 31 HA -2.18 -0.04 0.32 -0.75 4.63 1.98 2ju0A4 HIS 31 HB2 -0.16 0.05 0.09 -0.04 3.26 3.20 2ju0A4 HIS 31 HB3 -0.10 0.15 0.15 -0.04 3.20 3.35 2ju0A4 HIS 31 HD2 -0.63 -0.08 -0.03 -0.04 6.97 6.18 2ju0A4 HIS 31 HE1 -0.02 0.07 0.02 -0.04 7.75 7.78 2ju0A4 LYS 32 H -0.15 0.48 -0.03 -0.55 8.42 8.16 2ju0A4 LYS 32 HA -0.38 -0.01 0.36 -0.75 4.32 3.53 2ju0A4 LYS 32 HB2 -0.16 0.05 0.18 -0.04 1.87 1.90 2ju0A4 LYS 32 HB3 -0.11 0.09 0.03 -0.04 1.79 1.76 2ju0A4 LYS 32 HG2 -0.11 -0.00 0.02 -0.04 1.46 1.33 2ju0A4 LYS 32 HG3 -0.18 -0.03 0.10 -0.04 1.46 1.31 2ju0A4 LYS 32 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 2ju0A4 LYS 32 HD3 -0.09 -0.00 0.04 -0.04 1.68 1.59 2ju0A4 LYS 32 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 2ju0A4 LYS 32 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 2ju0A4 GLY 33 H -0.01 0.29 -0.85 -0.55 8.43 7.31 2ju0A4 GLY 33 HA2 -0.01 0.03 0.47 -0.51 4.01 3.99 2ju0A4 GLY 33 HA3 0.08 0.03 0.29 -0.51 4.01 3.90 2ju0A4 PHE 34 H 0.17 0.70 0.05 -0.55 8.34 8.71 2ju0A4 PHE 34 HA 0.05 0.02 0.43 -0.75 4.62 4.36 2ju0A4 PHE 34 HB2 0.23 0.04 0.13 -0.04 3.15 3.50 2ju0A4 PHE 34 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 2ju0A4 PHE 34 HD2 0.11 0.03 -0.07 -0.04 7.28 7.30 2ju0A4 PHE 34 HE2 -0.12 -0.01 -0.27 -0.04 7.38 6.93 2ju0A4 PHE 34 HZ 0.06 0.18 -0.26 -0.04 7.32 7.25 2ju0A4 LEU 35 H -0.02 0.38 -0.25 -0.55 8.37 7.93 2ju0A4 LEU 35 HA -0.04 0.17 0.24 -0.75 4.35 3.97 2ju0A4 LEU 35 HB2 -0.12 0.13 0.05 -0.04 1.64 1.66 2ju0A4 LEU 35 HB3 -0.07 -0.02 0.02 -0.04 1.64 1.54 2ju0A4 LEU 35 HG -0.22 0.19 -0.02 -0.04 1.64 1.55 2ju0A4 LEU 35 HD13 -0.37 -0.01 -0.03 -0.04 0.93 0.47 2ju0A4 LEU 35 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.89 2ju0A4 ARG 36 H -0.06 0.35 -0.36 -0.55 8.46 7.83 2ju0A4 ARG 36 HA -0.06 0.02 0.39 -0.75 4.34 3.93 2ju0A4 ARG 36 HB2 -0.05 0.11 0.19 -0.04 1.90 2.11 2ju0A4 ARG 36 HB3 -0.05 0.04 0.05 -0.04 1.80 1.80 2ju0A4 ARG 36 HG2 -0.05 -0.03 0.05 -0.04 1.67 1.60 2ju0A4 ARG 36 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.57 2ju0A4 ARG 36 HD2 -0.04 0.05 -0.26 -0.04 3.22 2.92 2ju0A4 ARG 36 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 2ju0A4 ASP 37 H -0.10 0.40 -0.17 -0.55 8.40 7.97 2ju0A4 ASP 37 HA -0.09 0.04 0.46 -0.75 4.63 4.28 2ju0A4 ASP 37 HB2 -0.10 -0.02 0.10 -0.04 2.71 2.64 2ju0A4 ASP 37 HB3 -0.26 0.07 0.09 -0.04 2.70 2.56 2ju0A4 CYS 38 H -0.19 0.20 -0.85 -0.55 8.50 7.11 2ju0A4 CYS 38 HA -0.11 0.09 0.53 -0.75 4.58 4.34 2ju0A4 CYS 38 HB2 -0.48 0.03 0.05 -0.04 2.97 2.53 2ju0A4 CYS 38 HB3 -0.16 -0.31 0.18 -0.04 2.97 2.64 2ju0A4 PRO 39 HA -0.03 0.05 0.50 -0.51 4.44 4.45 2ju0A4 PRO 39 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.20 2ju0A4 PRO 39 HB3 -0.03 0.01 0.14 -0.04 2.02 2.10 2ju0A4 PRO 39 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.01 2ju0A4 PRO 39 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 2ju0A4 PRO 39 HD2 -0.05 0.02 0.18 -0.04 3.68 3.79 2ju0A4 PRO 39 HD3 -0.07 0.34 0.07 -0.04 3.65 3.95 2ju0A4 SER 40 H -0.04 0.05 -0.66 -0.55 8.46 7.26 2ju0A4 SER 40 HA 0.02 0.14 0.54 -0.75 4.49 4.43 2ju0A4 SER 40 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.82 2ju0A4 SER 40 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.88 2ju0A4 GLY 41 H 0.00 0.57 -0.29 -0.55 8.43 8.17 2ju0A4 GLY 41 HA2 0.32 0.03 0.26 -0.51 4.01 4.11 2ju0A4 GLY 41 HA3 0.24 0.03 0.44 -0.51 4.01 4.21 2ju0A4 GLN 42 H -0.04 0.23 0.02 -0.55 8.47 8.13 2ju0A4 GLN 42 HA 0.09 0.14 0.58 -0.75 4.36 4.41 2ju0A4 GLN 42 HB2 0.01 -0.04 -0.16 -0.04 2.15 1.92 2ju0A4 GLN 42 HB3 0.10 -0.06 -0.14 -0.04 2.02 1.88 2ju0A4 GLN 42 HG2 -0.15 0.04 -0.12 -0.04 2.40 2.13 2ju0A4 GLN 42 HG3 0.02 0.13 -0.99 -0.04 2.39 1.52 2ju0A4 GLN 42 HE21 -0.16 -0.03 -0.07 -0.04 6.97 6.67 2ju0A4 GLN 42 HE22 0.00 0.05 -0.08 -0.04 7.69 7.62 2ju0A4 LEU 43 H 0.26 0.20 0.09 -0.55 8.37 8.37 2ju0A4 LEU 43 HA 0.13 0.16 0.88 -0.75 4.35 4.76 2ju0A4 LEU 43 HB2 0.22 0.08 -0.08 -0.04 1.64 1.83 2ju0A4 LEU 43 HB3 0.44 0.13 0.15 -0.04 1.64 2.32 2ju0A4 LEU 43 HG 0.58 -0.09 -0.24 -0.04 1.64 1.85 2ju0A4 LEU 43 HD13 0.18 0.04 -0.05 -0.04 0.93 1.06 2ju0A4 LEU 43 HD23 0.10 0.01 -0.07 -0.04 0.89 0.89 2ju0A4 ALA 44 H 0.16 0.18 0.14 -0.55 8.40 8.34 2ju0A4 ALA 44 HA 0.09 0.29 0.88 -0.75 4.34 4.85 2ju0A4 ALA 44 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 2ju0A4 ARG 45 H -1.06 0.28 0.15 -0.55 8.46 7.28 2ju0A4 ARG 45 HA -1.30 0.08 0.33 -0.75 4.34 2.69 2ju0A4 ARG 45 HB2 -0.54 0.05 -0.02 -0.04 1.90 1.35 2ju0A4 ARG 45 HB3 -1.31 0.06 0.11 -0.04 1.80 0.63 2ju0A4 ARG 45 HG2 -0.48 -0.14 0.15 -0.04 1.67 1.15 2ju0A4 ARG 45 HG3 -0.30 0.07 -0.02 -0.04 1.67 1.37 2ju0A4 ARG 45 HD2 -0.35 0.03 0.06 -0.04 3.22 2.92 2ju0A4 ARG 45 HD3 -0.22 0.04 0.02 -0.04 3.22 3.02 2ju0A4 GLU 46 H -0.27 0.08 -0.25 -0.55 8.60 7.62 2ju0A4 GLU 46 HA -0.08 0.06 0.31 -0.75 4.29 3.83 2ju0A4 GLU 46 HB2 -0.09 0.00 0.08 -0.04 2.09 2.04 2ju0A4 GLU 46 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 2ju0A4 GLU 46 HG2 -0.01 0.04 -0.14 -0.04 2.34 2.19 2ju0A4 GLU 46 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 2ju0A4 ASP 47 H -0.01 0.08 -0.20 -0.55 8.40 7.72 2ju0A4 ASP 47 HA 0.02 0.07 0.40 -0.75 4.63 4.36 2ju0A4 ASP 47 HB2 0.06 -0.05 0.22 -0.04 2.71 2.90 2ju0A4 ASP 47 HB3 0.02 0.03 -0.00 -0.04 2.70 2.71 2ju0A4 PHE 48 H 0.22 0.37 -0.10 -0.55 8.34 8.27 2ju0A4 PHE 48 HA 0.12 -0.01 0.34 -0.75 4.62 4.31 2ju0A4 PHE 48 HB2 0.16 -0.01 0.06 -0.04 3.15 3.32 2ju0A4 PHE 48 HB3 0.04 0.06 0.04 -0.04 3.06 3.16 2ju0A4 PHE 48 HD2 0.17 -0.02 -0.07 -0.04 7.28 7.32 2ju0A4 PHE 48 HE2 -0.06 0.00 -0.06 -0.04 7.38 7.22 2ju0A4 PHE 48 HZ -1.22 0.04 -0.09 -0.04 7.32 6.01 2ju0A4 VAL 49 H 0.13 0.72 -0.18 -0.55 8.24 8.36 2ju0A4 VAL 49 HA 0.18 -0.08 0.36 -0.75 4.13 3.83 2ju0A4 VAL 49 HB 0.03 0.26 0.10 -0.04 2.12 2.46 2ju0A4 VAL 49 HG13 0.06 -0.03 -0.08 -0.04 0.97 0.88 2ju0A4 VAL 49 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.81 2ju0A4 LYS 50 H 0.08 0.52 -0.36 -0.55 8.42 8.11 2ju0A4 LYS 50 HA 0.08 -0.02 0.38 -0.75 4.32 4.00 2ju0A4 LYS 50 HB2 0.03 0.00 0.19 -0.04 1.87 2.06 2ju0A4 LYS 50 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 2ju0A4 LYS 50 HG2 0.04 -0.01 -0.06 -0.04 1.46 1.39 2ju0A4 LYS 50 HG3 0.03 -0.03 0.02 -0.04 1.46 1.43 2ju0A4 LYS 50 HD2 0.01 -0.00 0.00 -0.04 1.69 1.65 2ju0A4 LYS 50 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 2ju0A4 LYS 50 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2ju0A4 LYS 50 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2ju0A4 ILE 51 H 0.07 0.43 -0.05 -0.55 8.25 8.15 2ju0A4 ILE 51 HA 0.04 0.01 0.36 -0.75 4.18 3.83 2ju0A4 ILE 51 HB 0.04 0.19 0.20 -0.04 1.89 2.28 2ju0A4 ILE 51 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.42 2ju0A4 ILE 51 HG13 -0.07 0.01 -0.00 -0.04 1.21 1.11 2ju0A4 ILE 51 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.55 2ju0A4 ILE 51 HD13 -0.23 -0.02 -0.03 -0.04 0.88 0.56 2ju0A4 TYR 52 H 0.39 0.35 -0.23 -0.55 8.29 8.25 2ju0A4 TYR 52 HA 0.36 0.11 0.53 -0.75 4.56 4.80 2ju0A4 TYR 52 HB2 0.20 0.01 0.13 -0.04 3.06 3.37 2ju0A4 TYR 52 HB3 0.24 0.02 -0.07 -0.04 2.98 3.13 2ju0A4 TYR 52 HD2 0.15 0.05 -0.04 -0.04 7.15 7.26 2ju0A4 TYR 52 HE2 0.14 -0.00 -0.06 -0.04 6.85 6.88 2ju0A4 LYS 53 H 0.30 0.37 0.09 -0.55 8.42 8.62 2ju0A4 LYS 53 HA 0.20 0.03 0.21 -0.75 4.32 4.00 2ju0A4 LYS 53 HB2 0.10 -0.06 0.05 -0.04 1.87 1.93 2ju0A4 LYS 53 HB3 0.13 -0.01 0.11 -0.04 1.79 1.98 2ju0A4 LYS 53 HG2 0.08 -0.11 -0.20 -0.04 1.46 1.19 2ju0A4 LYS 53 HG3 0.11 0.09 -0.07 -0.04 1.46 1.55 2ju0A4 LYS 53 HD2 0.07 0.05 -0.60 -0.04 1.69 1.16 2ju0A4 LYS 53 HD3 0.06 -0.06 -0.10 -0.04 1.68 1.53 2ju0A4 LYS 53 HE2 0.05 0.03 -0.07 -0.04 2.99 2.96 2ju0A4 LYS 53 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.88 2ju0A4 GLN 54 H 0.17 0.21 -1.11 -0.55 8.47 7.19 2ju0A4 GLN 54 HA 0.05 0.05 0.69 -0.75 4.36 4.40 2ju0A4 GLN 54 HB2 0.07 -0.00 0.06 -0.04 2.15 2.23 2ju0A4 GLN 54 HB3 0.09 0.09 0.06 -0.04 2.02 2.22 2ju0A4 GLN 54 HG2 0.01 -0.05 0.07 -0.04 2.40 2.39 2ju0A4 GLN 54 HG3 0.02 -0.07 -0.02 -0.04 2.39 2.29 2ju0A4 GLN 54 HE21 -0.15 -0.03 -0.03 -0.04 6.97 6.72 2ju0A4 GLN 54 HE22 -0.06 -0.04 0.03 -0.04 7.69 7.58 2ju0A4 PHE 55 H 0.22 0.38 0.08 -0.55 8.34 8.46 2ju0A4 PHE 55 HA -0.25 0.02 0.59 -0.75 4.62 4.23 2ju0A4 PHE 55 HB2 -0.11 0.26 0.28 -0.04 3.15 3.54 2ju0A4 PHE 55 HB3 -0.20 -0.06 0.08 -0.04 3.06 2.84 2ju0A4 PHE 55 HD2 -0.60 0.01 0.08 -0.04 7.28 6.73 2ju0A4 PHE 55 HE2 -0.11 -0.03 0.03 -0.04 7.38 7.23 2ju0A4 PHE 55 HZ -0.07 -0.04 0.02 -0.04 7.32 7.19 2ju0A4 PHE 56 H 0.16 0.24 -0.90 -0.55 8.34 7.28 2ju0A4 PHE 56 HA 0.09 0.05 0.48 -0.75 4.62 4.48 2ju0A4 PHE 56 HB2 0.18 -0.04 -0.16 -0.04 3.15 3.08 2ju0A4 PHE 56 HB3 0.12 -0.01 -0.02 -0.04 3.06 3.11 2ju0A4 PHE 56 HD2 0.14 -0.05 -0.13 -0.04 7.28 7.20 2ju0A4 PHE 56 HE2 0.05 -0.07 -0.02 -0.04 7.38 7.30 2ju0A4 PHE 56 HZ 0.18 -0.07 -0.00 -0.04 7.32 7.38 2ju0A4 PRO 57 HA 0.10 0.20 0.50 -0.51 4.44 4.72 2ju0A4 PRO 57 HB2 0.08 -0.04 -0.01 -0.04 2.28 2.27 2ju0A4 PRO 57 HB3 0.04 0.04 0.16 -0.04 2.02 2.22 2ju0A4 PRO 57 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.00 2ju0A4 PRO 57 HG3 -0.03 0.13 0.11 -0.04 2.03 2.20 2ju0A4 PRO 57 HD2 -0.04 0.06 -0.01 -0.04 3.68 3.65 2ju0A4 PRO 57 HD3 -0.06 0.32 -0.22 -0.04 3.65 3.65 2ju0A4 PHE 58 H 0.23 0.11 -0.22 -0.55 8.34 7.91 2ju0A4 PHE 58 HA 0.04 0.05 0.42 -0.75 4.62 4.36 2ju0A4 PHE 58 HB2 0.02 -0.02 0.10 -0.04 3.15 3.21 2ju0A4 PHE 58 HB3 0.07 0.02 0.10 -0.04 3.06 3.22 2ju0A4 PHE 58 HD2 0.03 0.01 0.05 -0.04 7.28 7.34 2ju0A4 PHE 58 HE2 0.01 -0.05 0.03 -0.04 7.38 7.33 2ju0A4 PHE 58 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2ju0A4 GLY 59 H 0.01 1.05 -0.06 -0.55 8.43 8.89 2ju0A4 GLY 59 HA2 -0.19 -0.06 0.25 -0.51 4.01 3.50 2ju0A4 GLY 59 HA3 -0.06 0.18 0.36 -0.51 4.01 3.98 2ju0A4 SER 60 H -0.02 0.40 0.13 -0.55 8.46 8.43 2ju0A4 SER 60 HA 0.05 0.24 0.87 -0.75 4.49 4.89 2ju0A4 SER 60 HB2 0.00 0.09 0.17 -0.04 3.95 4.17 2ju0A4 SER 60 HB3 0.02 -0.16 0.26 -0.04 3.93 4.01 2ju0A4 PRO 61 HA 0.06 0.09 0.30 -0.51 4.44 4.39 2ju0A4 PRO 61 HB2 0.25 -0.07 0.03 -0.04 2.28 2.45 2ju0A4 PRO 61 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 2ju0A4 PRO 61 HG2 0.29 0.03 -0.25 -0.04 2.03 2.05 2ju0A4 PRO 61 HG3 0.16 0.14 -0.07 -0.04 2.03 2.22 2ju0A4 PRO 61 HD2 0.12 0.23 -0.15 -0.04 3.68 3.85 2ju0A4 PRO 61 HD3 0.08 0.10 -0.32 -0.04 3.65 3.47 2ju0A4 GLU 62 H 0.06 0.30 -1.49 -0.55 8.60 6.93 2ju0A4 GLU 62 HA 0.05 0.07 0.34 -0.75 4.29 3.99 2ju0A4 GLU 62 HB2 0.01 -0.11 0.20 -0.04 2.09 2.15 2ju0A4 GLU 62 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 2ju0A4 GLU 62 HG2 0.05 -0.06 -0.07 -0.04 2.34 2.22 2ju0A4 GLU 62 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 2ju0A4 ASP 63 H 0.01 0.25 0.06 -0.55 8.40 8.17 2ju0A4 ASP 63 HA -0.24 0.02 0.35 -0.75 4.63 4.01 2ju0A4 ASP 63 HB2 0.09 0.02 0.08 -0.04 2.71 2.85 2ju0A4 ASP 63 HB3 0.13 0.05 0.02 -0.04 2.70 2.86 2ju0A4 PHE 64 H 0.15 0.08 -0.77 -0.55 8.34 7.24 2ju0A4 PHE 64 HA 0.05 0.03 0.40 -0.75 4.62 4.35 2ju0A4 PHE 64 HB2 -0.01 -0.05 -0.03 -0.04 3.15 3.02 2ju0A4 PHE 64 HB3 -0.10 0.21 0.09 -0.04 3.06 3.22 2ju0A4 PHE 64 HD2 -0.13 -0.01 -0.08 -0.04 7.28 7.02 2ju0A4 PHE 64 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 2ju0A4 PHE 64 HZ 0.08 0.03 -0.05 -0.04 7.32 7.34 2ju0A4 ALA 65 H 0.02 0.69 0.10 -0.55 8.40 8.66 2ju0A4 ALA 65 HA -0.25 0.01 0.39 -0.75 4.34 3.73 2ju0A4 ALA 65 HB3 0.07 0.01 0.05 -0.04 1.41 1.49 2ju0A4 ASN 66 H -0.20 0.44 -0.49 -0.55 8.53 7.72 2ju0A4 ASN 66 HA -0.17 -0.00 0.49 -0.75 4.76 4.33 2ju0A4 ASN 66 HB2 -0.44 0.14 0.14 -0.04 2.88 2.68 2ju0A4 ASN 66 HB3 -0.22 -0.02 -0.03 -0.04 2.79 2.47 2ju0A4 ASN 66 HD21 -0.12 -0.01 -0.10 -0.04 7.03 6.76 2ju0A4 ASN 66 HD22 -0.18 -0.04 -0.04 -0.04 7.74 7.44 2ju0A4 HIS 67 H -0.53 0.65 0.07 -0.55 8.41 8.05 2ju0A4 HIS 67 HA -0.12 0.01 0.38 -0.75 4.63 4.15 2ju0A4 HIS 67 HB2 -0.26 0.07 0.14 -0.04 3.26 3.18 2ju0A4 HIS 67 HB3 -0.19 0.04 0.07 -0.04 3.20 3.08 2ju0A4 HIS 67 HD2 0.01 -0.10 -0.19 -0.04 6.97 6.64 2ju0A4 HIS 67 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 2ju0A4 LEU 68 H -0.27 0.44 -0.36 -0.55 8.37 7.64 2ju0A4 LEU 68 HA -0.11 0.08 0.45 -0.75 4.35 4.01 2ju0A4 LEU 68 HB2 -0.33 0.04 0.11 -0.04 1.64 1.42 2ju0A4 LEU 68 HB3 -0.08 -0.03 -0.06 -0.04 1.64 1.43 2ju0A4 LEU 68 HG -0.64 0.06 0.02 -0.04 1.64 1.04 2ju0A4 LEU 68 HD13 -0.57 -0.01 -0.11 -0.04 0.93 0.21 2ju0A4 LEU 68 HD23 0.16 -0.00 -0.05 -0.04 0.89 0.96 2ju0A4 PHE 69 H -0.39 0.49 -0.08 -0.55 8.34 7.81 2ju0A4 PHE 69 HA -0.96 -0.03 0.31 -0.75 4.62 3.19 2ju0A4 PHE 69 HB2 -0.70 0.11 0.18 -0.04 3.15 2.69 2ju0A4 PHE 69 HB3 -0.33 0.11 0.18 -0.04 3.06 2.98 2ju0A4 PHE 69 HD2 -0.23 0.07 -0.19 -0.04 7.28 6.89 2ju0A4 PHE 69 HE2 -0.02 0.04 -0.31 -0.04 7.38 7.05 2ju0A4 PHE 69 HZ -0.15 0.11 -0.15 -0.04 7.32 7.09 2ju0A4 THR 70 H 0.00 0.48 -0.35 -0.55 8.28 7.86 2ju0A4 THR 70 HA -0.06 -0.09 0.42 -0.75 4.39 3.90 2ju0A4 THR 70 HB 0.06 -0.09 0.05 -0.04 4.32 4.30 2ju0A4 THR 70 HG23 -0.01 0.07 0.03 -0.04 1.22 1.26 2ju0A4 VAL 71 H -0.09 0.29 -0.27 -0.55 8.24 7.62 2ju0A4 VAL 71 HA -0.11 0.10 0.56 -0.75 4.13 3.92 2ju0A4 VAL 71 HB -0.17 -0.01 0.25 -0.04 2.12 2.15 2ju0A4 VAL 71 HG13 -0.61 -0.03 -0.18 -0.04 0.97 0.11 2ju0A4 VAL 71 HG23 -0.14 -0.03 -0.07 -0.04 0.95 0.66 2ju0A4 PHE 72 H 0.07 1.10 0.06 -0.55 8.34 9.02 2ju0A4 PHE 72 HA 0.06 -0.02 0.28 -0.75 4.62 4.18 2ju0A4 PHE 72 HB2 -0.22 0.10 -0.04 -0.04 3.15 2.95 2ju0A4 PHE 72 HB3 -0.04 -0.11 -0.16 -0.04 3.06 2.71 2ju0A4 PHE 72 HD2 0.21 -0.02 -0.09 -0.04 7.28 7.34 2ju0A4 PHE 72 HE2 -0.11 0.03 -0.04 -0.04 7.38 7.21 2ju0A4 PHE 72 HZ -0.07 0.02 -0.11 -0.04 7.32 7.12 2ju0A4 ASP 73 H -0.09 0.20 -0.84 -0.55 8.40 7.12 2ju0A4 ASP 73 HA -0.04 0.08 0.76 -0.75 4.63 4.68 2ju0A4 ASP 73 HB2 -0.18 0.06 -0.03 -0.04 2.71 2.53 2ju0A4 ASP 73 HB3 -0.10 0.05 -0.02 -0.04 2.70 2.59 2ju0A4 LYS 74 H -0.04 -0.23 0.23 -0.55 8.42 7.82 2ju0A4 LYS 74 HA -0.10 0.32 0.78 -0.75 4.32 4.57 2ju0A4 LYS 74 HB2 -0.08 -0.02 -0.15 -0.04 1.87 1.58 2ju0A4 LYS 74 HB3 -0.06 -0.03 -0.07 -0.04 1.79 1.59 2ju0A4 LYS 74 HG2 -0.18 0.19 0.09 -0.04 1.46 1.53 2ju0A4 LYS 74 HG3 -0.11 -0.05 -0.02 -0.04 1.46 1.25 2ju0A4 LYS 74 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.51 2ju0A4 LYS 74 HD3 -0.08 0.04 0.14 -0.04 1.68 1.74 2ju0A4 LYS 74 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.83 2ju0A4 LYS 74 HE3 -0.07 0.01 0.03 -0.04 2.99 2.92 2ju0A4 ASP 75 H -0.01 -0.16 0.22 -0.55 8.40 7.90 2ju0A4 ASP 75 HA 0.00 0.20 0.56 -0.75 4.63 4.63 2ju0A4 ASP 75 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 2ju0A4 ASP 75 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 2ju0A4 ASN 76 H 0.00 -0.10 -0.27 -0.55 8.53 7.62 2ju0A4 ASN 76 HA 0.03 -0.08 0.32 -0.75 4.76 4.26 2ju0A4 ASN 76 HB2 0.03 0.22 -0.17 -0.04 2.88 2.92 2ju0A4 ASN 76 HB3 0.03 -0.04 0.05 -0.04 2.79 2.80 2ju0A4 ASN 76 HD21 0.03 -0.11 -0.02 -0.04 7.03 6.89 2ju0A4 ASN 76 HD22 0.04 0.16 -0.05 -0.04 7.74 7.85 2ju0A4 ASN 77 H 0.09 -0.11 0.11 -0.55 8.53 8.08 2ju0A4 ASN 77 HA 0.12 0.30 0.82 -0.75 4.76 5.25 2ju0A4 ASN 77 HB2 0.21 0.04 0.08 -0.04 2.88 3.17 2ju0A4 ASN 77 HB3 0.13 0.09 -0.18 -0.04 2.79 2.79 2ju0A4 ASN 77 HD21 0.20 0.44 0.16 -0.04 7.03 7.79 2ju0A4 ASN 77 HD22 0.12 -0.15 -0.08 -0.04 7.74 7.59 2ju0A4 GLY 78 H 0.11 -0.09 0.13 -0.55 8.43 8.03 2ju0A4 GLY 78 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 2ju0A4 GLY 78 HA3 -0.11 0.25 0.74 -0.51 4.01 4.37 2ju0A4 PHE 79 H 0.24 0.02 -0.14 -0.55 8.34 7.91 2ju0A4 PHE 79 HA 0.27 0.22 0.67 -0.75 4.62 5.03 2ju0A4 PHE 79 HB2 0.05 0.01 -0.12 -0.04 3.15 3.05 2ju0A4 PHE 79 HB3 -0.02 -0.06 -0.13 -0.04 3.06 2.80 2ju0A4 PHE 79 HD2 0.08 -0.02 -0.32 -0.04 7.28 6.98 2ju0A4 PHE 79 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 2ju0A4 PHE 79 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2ju0A4 ILE 80 H 0.26 0.80 0.30 -0.55 8.25 9.06 2ju0A4 ILE 80 HA 0.13 0.07 0.88 -0.75 4.18 4.50 2ju0A4 ILE 80 HB 0.25 0.01 0.14 -0.04 1.89 2.25 2ju0A4 ILE 80 HG12 -0.20 0.02 -0.11 -0.04 1.49 1.15 2ju0A4 ILE 80 HG13 -0.47 -0.11 -0.16 -0.04 1.21 0.43 2ju0A4 ILE 80 HG23 0.26 0.03 -0.16 -0.04 0.93 1.02 2ju0A4 ILE 80 HD13 -0.44 0.02 -0.06 -0.04 0.88 0.35 2ju0A4 HIS 81 H 0.30 0.12 0.17 -0.55 8.41 8.46 2ju0A4 HIS 81 HA 0.28 0.31 0.63 -0.75 4.63 5.09 2ju0A4 HIS 81 HB2 0.06 -0.09 0.07 -0.04 3.26 3.26 2ju0A4 HIS 81 HB3 0.12 -0.01 0.10 -0.04 3.20 3.37 2ju0A4 HIS 81 HD2 0.13 0.13 0.08 -0.04 6.97 7.27 2ju0A4 HIS 81 HE1 0.13 0.02 -0.05 -0.04 7.75 7.80 2ju0A4 PHE 82 H 0.15 0.29 0.07 -0.55 8.34 8.30 2ju0A4 PHE 82 HA -0.94 0.10 0.30 -0.75 4.62 3.32 2ju0A4 PHE 82 HB2 -0.06 0.12 0.10 -0.04 3.15 3.27 2ju0A4 PHE 82 HB3 -0.03 -0.08 0.14 -0.04 3.06 3.06 2ju0A4 PHE 82 HD2 -0.16 0.02 -0.06 -0.04 7.28 7.04 2ju0A4 PHE 82 HE2 0.15 0.00 -0.26 -0.04 7.38 7.23 2ju0A4 PHE 82 HZ 0.23 0.10 -0.02 -0.04 7.32 7.59 2ju0A4 GLU 83 H 0.07 0.16 -0.10 -0.55 8.60 8.18 2ju0A4 GLU 83 HA -0.34 0.02 0.31 -0.75 4.29 3.52 2ju0A4 GLU 83 HB2 -0.01 0.02 0.09 -0.04 2.09 2.14 2ju0A4 GLU 83 HB3 -0.04 0.01 -0.04 -0.04 1.99 1.88 2ju0A4 GLU 83 HG2 -0.06 0.05 -0.03 -0.04 2.34 2.26 2ju0A4 GLU 83 HG3 -0.12 0.01 0.00 -0.04 2.34 2.20 2ju0A4 GLU 84 H -0.04 0.13 -0.67 -0.55 8.60 7.47 2ju0A4 GLU 84 HA -0.09 0.09 0.57 -0.75 4.29 4.11 2ju0A4 GLU 84 HB2 0.09 0.06 0.16 -0.04 2.09 2.36 2ju0A4 GLU 84 HB3 0.04 0.13 0.03 -0.04 1.99 2.15 2ju0A4 GLU 84 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 2ju0A4 GLU 84 HG3 0.03 -0.10 -0.01 -0.04 2.34 2.22 2ju0A4 PHE 85 H 0.05 0.52 0.07 -0.55 8.34 8.43 2ju0A4 PHE 85 HA 0.25 0.06 0.33 -0.75 4.62 4.51 2ju0A4 PHE 85 HB2 -0.04 0.01 -0.06 -0.04 3.15 3.02 2ju0A4 PHE 85 HB3 -0.25 -0.03 0.01 -0.04 3.06 2.75 2ju0A4 PHE 85 HD2 0.26 -0.02 -0.12 -0.04 7.28 7.35 2ju0A4 PHE 85 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.25 2ju0A4 PHE 85 HZ -0.02 0.03 -0.06 -0.04 7.32 7.24 2ju0A4 ILE 86 H -0.38 0.71 -0.21 -0.55 8.25 7.83 2ju0A4 ILE 86 HA -0.52 0.04 0.40 -0.75 4.18 3.34 2ju0A4 ILE 86 HB -1.23 0.09 -0.07 -0.04 1.89 0.64 2ju0A4 ILE 86 HG12 -0.27 0.01 -0.06 -0.04 1.49 1.13 2ju0A4 ILE 86 HG13 -0.27 -0.02 -0.05 -0.04 1.21 0.83 2ju0A4 ILE 86 HG23 -0.37 -0.01 -0.19 -0.04 0.93 0.32 2ju0A4 ILE 86 HD13 -0.74 -0.02 -0.04 -0.04 0.88 0.04 2ju0A4 THR 87 H -0.30 0.40 -0.20 -0.55 8.28 7.62 2ju0A4 THR 87 HA -0.23 -0.09 0.36 -0.75 4.39 3.67 2ju0A4 THR 87 HB -0.19 0.18 0.20 -0.04 4.32 4.46 2ju0A4 THR 87 HG23 -0.19 -0.03 0.01 -0.04 1.22 0.97 2ju0A4 VAL 88 H -0.31 0.44 -0.47 -0.55 8.24 7.36 2ju0A4 VAL 88 HA -0.38 0.03 0.43 -0.75 4.13 3.45 2ju0A4 VAL 88 HB -0.58 0.10 0.09 -0.04 2.12 1.68 2ju0A4 VAL 88 HG13 -1.31 -0.02 -0.10 -0.04 0.97 -0.50 2ju0A4 VAL 88 HG23 -0.49 0.01 0.04 -0.04 0.95 0.46 2ju0A4 LEU 89 H -0.42 0.42 -0.06 -0.55 8.37 7.77 2ju0A4 LEU 89 HA -0.26 0.03 0.30 -0.75 4.35 3.67 2ju0A4 LEU 89 HB2 -0.43 0.09 0.13 -0.04 1.64 1.39 2ju0A4 LEU 89 HB3 -0.39 -0.05 -0.01 -0.04 1.64 1.15 2ju0A4 LEU 89 HG -0.69 0.27 0.14 -0.04 1.64 1.32 2ju0A4 LEU 89 HD13 -1.27 -0.05 -0.07 -0.04 0.93 -0.50 2ju0A4 LEU 89 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.51 2ju0A4 SER 90 H -0.22 0.37 -0.53 -0.55 8.46 7.54 2ju0A4 SER 90 HA -0.44 -0.00 0.45 -0.75 4.49 3.75 2ju0A4 SER 90 HB2 -0.29 0.19 0.20 -0.04 3.95 4.01 2ju0A4 SER 90 HB3 -0.17 -0.05 0.02 -0.04 3.93 3.69 2ju0A4 THR 91 H -0.30 0.39 0.13 -0.55 8.28 7.95 2ju0A4 THR 91 HA -0.12 0.09 0.37 -0.75 4.39 3.98 2ju0A4 THR 91 HB -0.22 -0.04 -0.02 -0.04 4.32 4.00 2ju0A4 THR 91 HG23 -0.22 -0.01 0.07 -0.04 1.22 1.02 2ju0A4 THR 92 H -0.38 0.55 -0.77 -0.55 8.28 7.13 2ju0A4 THR 92 HA -0.62 0.00 0.46 -0.75 4.39 3.48 2ju0A4 THR 92 HB -0.30 0.05 -0.06 -0.04 4.32 3.96 2ju0A4 THR 92 HG23 -0.26 -0.04 -0.05 -0.04 1.22 0.83 2ju0A4 SER 93 H -0.22 0.56 -0.25 -0.55 8.46 8.00 2ju0A4 SER 93 HA -0.10 0.09 0.86 -0.75 4.49 4.58 2ju0A4 SER 93 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.89 2ju0A4 SER 93 HB3 -0.26 -0.10 0.34 -0.04 3.93 3.87 2ju0A4 ARG 94 H -0.18 0.15 0.23 -0.55 8.46 8.11 2ju0A4 ARG 94 HA -0.12 0.04 0.62 -0.75 4.34 4.13 2ju0A4 ARG 94 HB2 -0.21 0.01 0.20 -0.04 1.90 1.86 2ju0A4 ARG 94 HB3 -0.36 -0.08 -0.01 -0.04 1.80 1.30 2ju0A4 ARG 94 HG2 -0.23 0.09 0.10 -0.04 1.67 1.59 2ju0A4 ARG 94 HG3 -0.17 -0.07 0.09 -0.04 1.67 1.48 2ju0A4 ARG 94 HD2 -0.12 0.03 -0.16 -0.04 3.22 2.93 2ju0A4 ARG 94 HD3 -0.22 -0.01 0.05 -0.04 3.22 3.00 2ju0A4 GLY 95 H -0.09 0.09 0.09 -0.55 8.43 7.98 2ju0A4 GLY 95 HA2 -0.00 -0.08 0.33 -0.51 4.01 3.75 2ju0A4 GLY 95 HA3 0.01 0.21 0.53 -0.51 4.01 4.25 2ju0A4 THR 96 H -0.07 0.13 0.18 -0.55 8.28 7.97 2ju0A4 THR 96 HA -0.02 0.16 0.48 -0.75 4.39 4.25 2ju0A4 THR 96 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 2ju0A4 THR 96 HG23 -0.02 0.01 0.08 -0.04 1.22 1.25 2ju0A4 LEU 97 H -0.01 -0.10 -0.49 -0.55 8.37 7.22 2ju0A4 LEU 97 HA -0.00 0.18 0.47 -0.75 4.35 4.24 2ju0A4 LEU 97 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 2ju0A4 LEU 97 HB3 0.01 -0.07 0.19 -0.04 1.64 1.72 2ju0A4 LEU 97 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 2ju0A4 LEU 97 HD13 0.01 0.02 0.02 -0.04 0.93 0.95 2ju0A4 LEU 97 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.81 2ju0A4 GLU 98 H 0.01 0.17 0.15 -0.55 8.60 8.38 2ju0A4 GLU 98 HA 0.03 0.20 0.52 -0.75 4.29 4.28 2ju0A4 GLU 98 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 2ju0A4 GLU 98 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 2ju0A4 GLU 98 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 2ju0A4 GLU 98 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2ju0A4 GLU 99 H 0.03 0.01 -0.58 -0.55 8.60 7.52 2ju0A4 GLU 99 HA 0.05 0.02 0.32 -0.75 4.29 3.92 2ju0A4 GLU 99 HB2 0.04 -0.04 0.06 -0.04 2.09 2.10 2ju0A4 GLU 99 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 2ju0A4 GLU 99 HG2 0.01 0.02 -0.01 -0.04 2.34 2.33 2ju0A4 GLU 99 HG3 0.04 0.12 -0.27 -0.04 2.34 2.19 2ju0A4 LYS 100 H 0.05 0.30 -0.37 -0.55 8.42 7.85 2ju0A4 LYS 100 HA 0.07 0.15 0.34 -0.75 4.32 4.12 2ju0A4 LYS 100 HB2 0.05 0.01 0.08 -0.04 1.87 1.97 2ju0A4 LYS 100 HB3 0.07 -0.02 -0.06 -0.04 1.79 1.74 2ju0A4 LYS 100 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 2ju0A4 LYS 100 HG3 -0.00 0.17 0.03 -0.04 1.46 1.62 2ju0A4 LYS 100 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.54 2ju0A4 LYS 100 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 2ju0A4 LYS 100 HE2 -0.09 0.10 -0.35 -0.04 2.99 2.61 2ju0A4 LYS 100 HE3 -0.04 -0.09 -0.12 -0.04 2.99 2.70 2ju0A4 LEU 101 H 0.12 0.19 -0.21 -0.55 8.37 7.93 2ju0A4 LEU 101 HA 0.30 0.05 0.40 -0.75 4.35 4.35 2ju0A4 LEU 101 HB2 0.13 0.11 0.17 -0.04 1.64 2.01 2ju0A4 LEU 101 HB3 0.28 -0.05 -0.02 -0.04 1.64 1.81 2ju0A4 LEU 101 HG 0.11 0.01 0.03 -0.04 1.64 1.75 2ju0A4 LEU 101 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 2ju0A4 LEU 101 HD23 0.16 0.01 -0.02 -0.04 0.89 0.99 2ju0A4 SER 102 H 0.13 0.49 -0.15 -0.55 8.46 8.38 2ju0A4 SER 102 HA 0.07 -0.07 0.35 -0.75 4.49 4.08 2ju0A4 SER 102 HB2 0.08 0.15 0.14 -0.04 3.95 4.28 2ju0A4 SER 102 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 2ju0A4 TRP 103 H 0.27 0.70 -0.21 -0.55 7.97 8.19 2ju0A4 TRP 103 HA -0.04 0.01 0.36 -0.75 4.62 4.19 2ju0A4 TRP 103 HB2 -0.05 0.04 0.05 -0.04 3.23 3.23 2ju0A4 TRP 103 HB3 -0.01 0.12 0.08 -0.04 3.23 3.37 2ju0A4 TRP 103 HD1 -0.16 -0.04 -0.06 -0.04 7.22 6.91 2ju0A4 TRP 103 HE1 -0.37 0.00 -0.09 -0.04 10.20 9.70 2ju0A4 TRP 103 HE3 -0.01 0.07 -0.41 -0.04 7.59 7.21 2ju0A4 TRP 103 HZ2 -0.16 -0.03 -0.11 -0.04 7.44 7.09 2ju0A4 TRP 103 HZ3 0.01 -0.03 -0.11 -0.04 7.13 6.96 2ju0A4 TRP 103 HH2 0.08 -0.04 -0.08 -0.04 7.19 7.10 2ju0A4 ALA 104 H 0.40 0.57 -0.13 -0.55 8.40 8.70 2ju0A4 ALA 104 HA 0.17 0.02 0.38 -0.75 4.34 4.15 2ju0A4 ALA 104 HB3 0.33 0.02 0.08 -0.04 1.41 1.80 2ju0A4 PHE 105 H 0.16 0.82 -0.00 -0.55 8.34 8.77 2ju0A4 PHE 105 HA -0.57 -0.05 0.28 -0.75 4.62 3.52 2ju0A4 PHE 105 HB2 -0.45 -0.02 0.03 -0.04 3.15 2.67 2ju0A4 PHE 105 HB3 -0.13 0.19 0.10 -0.04 3.06 3.17 2ju0A4 PHE 105 HD2 -0.34 0.11 -0.27 -0.04 7.28 6.74 2ju0A4 PHE 105 HE2 -0.08 -0.03 -0.33 -0.04 7.38 6.90 2ju0A4 PHE 105 HZ -0.11 0.12 -0.19 -0.04 7.32 7.09 2ju0A4 GLU 106 H 0.00 0.51 -0.60 -0.55 8.60 7.97 2ju0A4 GLU 106 HA -0.01 -0.09 0.37 -0.75 4.29 3.81 2ju0A4 GLU 106 HB2 -0.22 0.15 0.16 -0.04 2.09 2.14 2ju0A4 GLU 106 HB3 -0.52 0.10 0.03 -0.04 1.99 1.55 2ju0A4 GLU 106 HG2 -0.41 0.05 0.00 -0.04 2.34 1.95 2ju0A4 GLU 106 HG3 -0.27 -0.01 0.00 -0.04 2.34 2.02 2ju0A4 LEU 107 H -0.43 0.51 -0.10 -0.55 8.37 7.81 2ju0A4 LEU 107 HA -0.34 0.03 0.30 -0.75 4.35 3.58 2ju0A4 LEU 107 HB2 -0.49 0.10 0.17 -0.04 1.64 1.38 2ju0A4 LEU 107 HB3 -0.52 -0.06 -0.07 -0.04 1.64 0.95 2ju0A4 LEU 107 HG -0.41 0.02 -0.04 -0.04 1.64 1.17 2ju0A4 LEU 107 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 2ju0A4 LEU 107 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.48 2ju0A4 TYR 108 H -0.34 0.43 -0.52 -0.55 8.29 7.31 2ju0A4 TYR 108 HA -0.23 0.02 0.48 -0.75 4.56 4.08 2ju0A4 TYR 108 HB2 -0.64 0.19 0.09 -0.04 3.06 2.66 2ju0A4 TYR 108 HB3 -0.38 -0.15 -0.04 -0.04 2.98 2.37 2ju0A4 TYR 108 HD2 -0.26 -0.04 -0.12 -0.04 7.15 6.70 2ju0A4 TYR 108 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 2ju0A4 ASP 109 H -0.38 0.57 -0.22 -0.55 8.40 7.82 2ju0A4 ASP 109 HA -0.20 -0.02 0.82 -0.75 4.63 4.48 2ju0A4 ASP 109 HB2 -0.80 0.06 -0.05 -0.04 2.71 1.88 2ju0A4 ASP 109 HB3 -0.11 0.10 0.22 -0.04 2.70 2.87 2ju0A4 LEU 110 H -0.20 0.30 -0.34 -0.55 8.37 7.59 2ju0A4 LEU 110 HA -0.28 0.18 0.28 -0.75 4.35 3.78 2ju0A4 LEU 110 HB2 -0.15 -0.12 0.02 -0.04 1.64 1.35 2ju0A4 LEU 110 HB3 -0.14 0.01 0.06 -0.04 1.64 1.53 2ju0A4 LEU 110 HG -0.21 0.09 0.01 -0.04 1.64 1.49 2ju0A4 LEU 110 HD13 -0.21 -0.04 0.05 -0.04 0.93 0.69 2ju0A4 LEU 110 HD23 -0.14 0.02 0.07 -0.04 0.89 0.79 2ju0A4 ASN 111 H -0.25 -0.13 -0.89 -0.55 8.53 6.71 2ju0A4 ASN 111 HA -0.27 0.22 0.71 -0.75 4.76 4.67 2ju0A4 ASN 111 HB2 -0.07 -0.03 -0.01 -0.04 2.88 2.72 2ju0A4 ASN 111 HB3 -0.10 0.04 0.05 -0.04 2.79 2.74 2ju0A4 ASN 111 HD21 -0.04 -0.12 0.09 -0.04 7.03 6.92 2ju0A4 ASN 111 HD22 -0.04 0.01 0.02 -0.04 7.74 7.68 2ju0A4 HIS 112 H -0.34 0.97 0.04 -0.55 8.41 8.54 2ju0A4 HIS 112 HA 0.02 -0.04 0.36 -0.75 4.63 4.21 2ju0A4 HIS 112 HB2 -0.02 0.13 -0.02 -0.04 3.26 3.32 2ju0A4 HIS 112 HB3 -0.02 -0.07 0.17 -0.04 3.20 3.24 2ju0A4 HIS 112 HD2 -0.05 -0.03 -0.13 -0.04 6.97 6.71 2ju0A4 HIS 112 HE1 -0.19 0.03 -0.17 -0.04 7.75 7.38 2ju0A4 ASP 113 H 0.03 0.02 -0.55 -0.55 8.40 7.36 2ju0A4 ASP 113 HA 0.07 0.23 0.59 -0.75 4.63 4.76 2ju0A4 ASP 113 HB2 0.02 0.01 0.17 -0.04 2.71 2.88 2ju0A4 ASP 113 HB3 -0.00 0.06 0.02 -0.04 2.70 2.74 2ju0A4 GLY 114 H 0.17 0.13 -0.87 -0.55 8.43 7.32 2ju0A4 GLY 114 HA2 0.10 -0.02 0.30 -0.51 4.01 3.88 2ju0A4 GLY 114 HA3 0.21 0.16 0.49 -0.51 4.01 4.36 2ju0A4 TYR 115 H 0.32 0.13 -1.18 -0.55 8.29 7.01 2ju0A4 TYR 115 HA 0.22 0.18 0.83 -0.75 4.56 5.04 2ju0A4 TYR 115 HB2 0.03 0.01 -0.06 -0.04 3.06 3.00 2ju0A4 TYR 115 HB3 0.16 0.03 -0.16 -0.04 2.98 2.97 2ju0A4 TYR 115 HD2 0.12 0.08 -0.29 -0.04 7.15 7.02 2ju0A4 TYR 115 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 2ju0A4 ILE 116 H 0.17 1.20 0.40 -0.55 8.25 9.46 2ju0A4 ILE 116 HA -0.02 0.05 0.68 -0.75 4.18 4.14 2ju0A4 ILE 116 HB -0.04 -0.02 0.07 -0.04 1.89 1.85 2ju0A4 ILE 116 HG12 -0.51 0.04 -0.48 -0.04 1.49 0.50 2ju0A4 ILE 116 HG13 -0.67 -0.07 -0.18 -0.04 1.21 0.25 2ju0A4 ILE 116 HG23 0.02 0.04 -0.02 -0.04 0.93 0.93 2ju0A4 ILE 116 HD13 -0.76 0.01 -0.14 -0.04 0.88 -0.05 2ju0A4 THR 117 H 0.10 0.14 0.27 -0.55 8.28 8.25 2ju0A4 THR 117 HA 0.47 0.37 0.96 -0.75 4.39 5.43 2ju0A4 THR 117 HB 0.09 -0.16 0.09 -0.04 4.32 4.30 2ju0A4 THR 117 HG23 0.23 0.00 0.11 -0.04 1.22 1.52 2ju0A4 PHE 118 H 0.18 0.36 0.21 -0.55 8.34 8.54 2ju0A4 PHE 118 HA -0.39 0.07 0.37 -0.75 4.62 3.92 2ju0A4 PHE 118 HB2 -0.35 0.12 0.20 -0.04 3.15 3.08 2ju0A4 PHE 118 HB3 -0.16 0.00 0.05 -0.04 3.06 2.91 2ju0A4 PHE 118 HD2 -0.93 0.00 -0.05 -0.04 7.28 6.27 2ju0A4 PHE 118 HE2 -0.19 0.03 -0.04 -0.04 7.38 7.14 2ju0A4 PHE 118 HZ -0.10 0.02 -0.02 -0.04 7.32 7.19 2ju0A4 ASP 119 H 0.12 0.11 -0.15 -0.55 8.40 7.93 2ju0A4 ASP 119 HA -0.00 0.09 0.37 -0.75 4.63 4.34 2ju0A4 ASP 119 HB2 0.05 0.02 0.10 -0.04 2.71 2.83 2ju0A4 ASP 119 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 2ju0A4 GLU 120 H 0.02 0.00 -0.27 -0.55 8.60 7.81 2ju0A4 GLU 120 HA -0.07 0.07 0.46 -0.75 4.29 3.99 2ju0A4 GLU 120 HB2 0.01 -0.07 0.40 -0.04 2.09 2.39 2ju0A4 GLU 120 HB3 -0.08 0.19 0.25 -0.04 1.99 2.31 2ju0A4 GLU 120 HG2 -0.07 0.04 0.08 -0.04 2.34 2.36 2ju0A4 GLU 120 HG3 -0.01 -0.10 0.11 -0.04 2.34 2.31 2ju0A4 MET 121 H 0.06 0.48 0.13 -0.55 8.47 8.59 2ju0A4 MET 121 HA 0.18 0.03 0.42 -0.75 4.52 4.41 2ju0A4 MET 121 HB2 0.16 0.00 0.08 -0.04 2.15 2.35 2ju0A4 MET 121 HB3 0.06 0.03 0.06 -0.04 2.03 2.14 2ju0A4 MET 121 HG2 0.01 -0.03 -0.20 -0.04 2.63 2.38 2ju0A4 MET 121 HG3 -0.03 -0.00 0.03 -0.04 2.56 2.51 2ju0A4 MET 121 HE3 -0.40 0.01 -0.09 -0.04 2.10 1.57 2ju0A4 LEU 122 H -0.16 0.61 -0.26 -0.55 8.37 8.01 2ju0A4 LEU 122 HA -0.16 -0.06 0.30 -0.75 4.35 3.68 2ju0A4 LEU 122 HB2 -0.43 -0.01 0.07 -0.04 1.64 1.23 2ju0A4 LEU 122 HB3 -0.14 0.11 0.13 -0.04 1.64 1.70 2ju0A4 LEU 122 HG -0.07 0.02 -0.25 -0.04 1.64 1.29 2ju0A4 LEU 122 HD13 -0.15 -0.04 -0.07 -0.04 0.93 0.63 2ju0A4 LEU 122 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 2ju0A4 THR 123 H -0.08 0.51 -0.34 -0.55 8.28 7.82 2ju0A4 THR 123 HA -0.01 -0.03 0.48 -0.75 4.39 4.07 2ju0A4 THR 123 HB -0.21 0.11 0.23 -0.04 4.32 4.41 2ju0A4 THR 123 HG23 0.07 -0.04 0.00 -0.04 1.22 1.22 2ju0A4 ILE 124 H -0.12 0.53 0.02 -0.55 8.25 8.13 2ju0A4 ILE 124 HA -0.09 0.00 0.40 -0.75 4.18 3.75 2ju0A4 ILE 124 HB 0.07 0.02 0.19 -0.04 1.89 2.13 2ju0A4 ILE 124 HG12 -0.23 0.12 0.09 -0.04 1.49 1.43 2ju0A4 ILE 124 HG13 -0.34 0.05 -0.05 -0.04 1.21 0.82 2ju0A4 ILE 124 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 2ju0A4 ILE 124 HD13 -0.55 0.01 0.00 -0.04 0.88 0.30 2ju0A4 VAL 125 H 0.08 0.60 -0.00 -0.55 8.24 8.37 2ju0A4 VAL 125 HA 0.12 0.01 0.30 -0.75 4.13 3.81 2ju0A4 VAL 125 HB -0.00 0.06 0.04 -0.04 2.12 2.18 2ju0A4 VAL 125 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2ju0A4 VAL 125 HG23 0.09 0.05 -0.03 -0.04 0.95 1.02 2ju0A4 ALA 126 H 0.02 0.45 -0.44 -0.55 8.40 7.88 2ju0A4 ALA 126 HA 0.04 -0.06 0.42 -0.75 4.34 3.98 2ju0A4 ALA 126 HB3 0.03 0.06 0.15 -0.04 1.41 1.61 2ju0A4 SER 127 H 0.11 0.55 -0.22 -0.55 8.46 8.35 2ju0A4 SER 127 HA 0.12 -0.04 0.45 -0.75 4.49 4.26 2ju0A4 SER 127 HB2 0.28 0.14 0.15 -0.04 3.95 4.49 2ju0A4 SER 127 HB3 0.35 0.01 0.08 -0.04 3.93 4.33 2ju0A4 VAL 128 H 0.10 0.51 -0.00 -0.55 8.24 8.30 2ju0A4 VAL 128 HA -0.22 0.03 0.36 -0.75 4.13 3.55 2ju0A4 VAL 128 HB -0.04 -0.02 0.05 -0.04 2.12 2.07 2ju0A4 VAL 128 HG13 -0.11 0.00 -0.01 -0.04 0.97 0.81 2ju0A4 VAL 128 HG23 0.11 0.05 -0.02 -0.04 0.95 1.06 2ju0A4 TYR 129 H 0.14 0.24 -1.00 -0.55 8.29 7.13 2ju0A4 TYR 129 HA -0.02 0.06 0.70 -0.75 4.56 4.55 2ju0A4 TYR 129 HB2 0.01 0.18 0.06 -0.04 3.06 3.26 2ju0A4 TYR 129 HB3 0.00 0.05 0.15 -0.04 2.98 3.14 2ju0A4 TYR 129 HD2 0.00 0.02 -0.10 -0.04 7.15 7.02 2ju0A4 TYR 129 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.71 2ju0A4 LYS 130 H 0.12 0.70 0.20 -0.55 8.42 8.89 2ju0A4 LYS 130 HA 0.04 0.06 0.57 -0.75 4.32 4.23 2ju0A4 LYS 130 HB2 0.05 0.09 0.18 -0.04 1.87 2.15 2ju0A4 LYS 130 HB3 0.03 -0.06 0.20 -0.04 1.79 1.92 2ju0A4 LYS 130 HG2 0.12 0.14 0.17 -0.04 1.46 1.85 2ju0A4 LYS 130 HG3 0.06 -0.06 0.09 -0.04 1.46 1.51 2ju0A4 LYS 130 HD2 0.05 0.01 0.09 -0.04 1.69 1.80 2ju0A4 LYS 130 HD3 0.18 -0.01 -0.06 -0.04 1.68 1.75 2ju0A4 LYS 130 HE2 0.04 -0.00 0.05 -0.04 2.99 3.03 2ju0A4 LYS 130 HE3 0.06 -0.01 0.02 -0.04 2.99 3.03 2ju0A4 MET 131 H -0.04 0.18 -0.79 -0.55 8.47 7.27 2ju0A4 MET 131 HA -0.04 -0.09 0.41 -0.75 4.52 4.04 2ju0A4 MET 131 HB2 -0.16 -0.02 0.01 -0.04 2.15 1.95 2ju0A4 MET 131 HB3 -0.15 0.10 -0.01 -0.04 2.03 1.93 2ju0A4 MET 131 HG2 -0.15 0.15 -0.04 -0.04 2.63 2.54 2ju0A4 MET 131 HG3 -0.10 -0.02 0.11 -0.04 2.56 2.51 2ju0A4 MET 131 HE3 -0.68 0.01 -0.03 -0.04 2.10 1.35 2ju0A4 MET 132 H -0.12 0.21 -0.44 -0.55 8.47 7.58 2ju0A4 MET 132 HA -0.12 -0.03 0.32 -0.75 4.52 3.93 2ju0A4 MET 132 HB2 -0.20 0.37 -0.15 -0.04 2.15 2.12 2ju0A4 MET 132 HB3 -0.19 -0.15 0.19 -0.04 2.03 1.84 2ju0A4 MET 132 HG2 -0.16 0.02 -0.17 -0.04 2.63 2.29 2ju0A4 MET 132 HG3 -0.36 0.04 -0.07 -0.04 2.56 2.14 2ju0A4 MET 132 HE3 -0.09 -0.00 -0.00 -0.04 2.10 1.97 2ju0A4 GLY 133 H 0.09 0.15 0.11 -0.55 8.43 8.23 2ju0A4 GLY 133 HA2 0.15 0.02 0.42 -0.51 4.01 4.10 2ju0A4 GLY 133 HA3 0.14 0.21 0.42 -0.51 4.01 4.27 2ju0A4 SER 134 H -0.03 1.08 -0.54 -0.55 8.46 8.42 2ju0A4 SER 134 HA -0.01 0.13 0.59 -0.75 4.49 4.45 2ju0A4 SER 134 HB2 -0.09 0.19 0.12 -0.04 3.95 4.13 2ju0A4 SER 134 HB3 -0.07 0.01 -0.03 -0.04 3.93 3.80 2ju0A4 MET 135 H -0.12 0.19 -0.13 -0.55 8.47 7.87 2ju0A4 MET 135 HA -0.12 0.05 0.28 -0.75 4.52 3.98 2ju0A4 MET 135 HB2 -0.19 -0.05 -0.02 -0.04 2.15 1.86 2ju0A4 MET 135 HB3 -0.24 0.01 0.01 -0.04 2.03 1.77 2ju0A4 MET 135 HG2 -0.34 0.03 0.15 -0.04 2.63 2.43 2ju0A4 MET 135 HG3 -0.72 0.15 0.13 -0.04 2.56 2.08 2ju0A4 MET 135 HE3 -0.07 0.05 -0.07 -0.04 2.10 1.97 2ju0A4 VAL 136 H -0.02 0.02 -1.34 -0.55 8.24 6.35 2ju0A4 VAL 136 HA 0.00 0.04 0.34 -0.75 4.13 3.76 2ju0A4 VAL 136 HB 0.03 0.28 0.05 -0.04 2.12 2.44 2ju0A4 VAL 136 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2ju0A4 VAL 136 HG23 0.06 -0.06 -0.03 -0.04 0.95 0.88 2ju0A4 THR 137 H 0.00 0.44 -0.05 -0.55 8.28 8.12 2ju0A4 THR 137 HA 0.01 0.14 0.64 -0.75 4.39 4.42 2ju0A4 THR 137 HB 0.02 -0.00 0.01 -0.04 4.32 4.30 2ju0A4 THR 137 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 2ju0A4 LEU 138 H -0.01 0.29 -0.04 -0.55 8.37 8.07 2ju0A4 LEU 138 HA 0.02 0.06 0.32 -0.75 4.35 4.00 2ju0A4 LEU 138 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 2ju0A4 LEU 138 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 2ju0A4 LEU 138 HG 0.04 -0.08 -0.18 -0.04 1.64 1.38 2ju0A4 LEU 138 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2ju0A4 LEU 138 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 2ju0A4 ASN 139 H -0.00 0.15 -0.88 -0.55 8.53 7.25 2ju0A4 ASN 139 HA 0.02 -0.20 0.29 -0.75 4.76 4.11 2ju0A4 ASN 139 HB2 0.01 -0.11 -0.00 -0.04 2.88 2.73 2ju0A4 ASN 139 HB3 0.00 0.14 0.09 -0.04 2.79 2.98 2ju0A4 ASN 139 HD21 0.01 -0.05 0.00 -0.04 7.03 6.96 2ju0A4 ASN 139 HD22 0.01 -0.09 -0.06 -0.04 7.74 7.56 2ju0A4 GLU 140 H 0.03 -0.07 0.11 -0.55 8.60 8.12 2ju0A4 GLU 140 HA 0.02 0.09 0.48 -0.75 4.29 4.13 2ju0A4 GLU 140 HB2 0.02 0.39 -0.35 -0.04 2.09 2.12 2ju0A4 GLU 140 HB3 0.03 -0.18 0.06 -0.04 1.99 1.86 2ju0A4 GLU 140 HG2 0.02 0.09 0.14 -0.04 2.34 2.55 2ju0A4 GLU 140 HG3 0.02 -0.04 0.01 -0.04 2.34 2.28 2ju0A4 ASP 141 H 0.04 -0.10 0.24 -0.55 8.40 8.04 2ju0A4 ASP 141 HA 0.03 0.10 0.45 -0.75 4.63 4.46 2ju0A4 ASP 141 HB2 0.02 -0.01 0.19 -0.04 2.71 2.88 2ju0A4 ASP 141 HB3 0.02 0.14 -0.34 -0.04 2.70 2.48 2ju0A4 GLU 142 H 0.06 -0.23 0.18 -0.55 8.60 8.06 2ju0A4 GLU 142 HA 0.06 0.08 0.37 -0.75 4.29 4.05 2ju0A4 GLU 142 HB2 0.16 -0.10 0.21 -0.04 2.09 2.32 2ju0A4 GLU 142 HB3 0.10 0.07 0.13 -0.04 1.99 2.24 2ju0A4 GLU 142 HG2 0.19 0.06 -0.30 -0.04 2.34 2.24 2ju0A4 GLU 142 HG3 0.20 0.05 -0.05 -0.04 2.34 2.50 2ju0A4 ALA 143 H 0.08 0.19 0.16 -0.55 8.40 8.29 2ju0A4 ALA 143 HA 0.07 0.09 0.34 -0.75 4.34 4.09 2ju0A4 ALA 143 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2ju0A4 THR 144 H -0.06 0.14 0.13 -0.55 8.28 7.95 2ju0A4 THR 144 HA -0.34 0.15 0.39 -0.75 4.39 3.84 2ju0A4 THR 144 HB -0.08 0.10 0.14 -0.04 4.32 4.43 2ju0A4 THR 144 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 2ju0A4 PRO 145 HA -0.26 0.13 0.36 -0.51 4.44 4.16 2ju0A4 PRO 145 HB2 -0.11 0.08 0.00 -0.04 2.28 2.21 2ju0A4 PRO 145 HB3 -0.13 0.06 -0.07 -0.04 2.02 1.84 2ju0A4 PRO 145 HG2 -0.11 0.05 0.13 -0.04 2.03 2.06 2ju0A4 PRO 145 HG3 -0.16 0.10 0.13 -0.04 2.03 2.06 2ju0A4 PRO 145 HD2 -0.20 0.08 0.25 -0.04 3.68 3.77 2ju0A4 PRO 145 HD3 -0.59 0.22 0.22 -0.04 3.65 3.45 2ju0A4 GLU 146 H -0.11 0.17 -0.14 -0.55 8.60 7.97 2ju0A4 GLU 146 HA -0.07 0.05 0.30 -0.75 4.29 3.81 2ju0A4 GLU 146 HB2 0.01 0.04 0.06 -0.04 2.09 2.17 2ju0A4 GLU 146 HB3 -0.03 0.01 0.08 -0.04 1.99 2.00 2ju0A4 GLU 146 HG2 -0.02 0.03 -0.07 -0.04 2.34 2.23 2ju0A4 GLU 146 HG3 -0.04 -0.13 -0.24 -0.04 2.34 1.89 2ju0A4 MET 147 H -0.08 0.30 -1.01 -0.55 8.47 7.13 2ju0A4 MET 147 HA 0.01 0.10 0.58 -0.75 4.52 4.46 2ju0A4 MET 147 HB2 -0.03 -0.07 -0.01 -0.04 2.15 2.00 2ju0A4 MET 147 HB3 -0.03 0.00 0.05 -0.04 2.03 2.00 2ju0A4 MET 147 HG2 0.00 0.05 -0.08 -0.04 2.63 2.57 2ju0A4 MET 147 HG3 0.01 0.02 -0.21 -0.04 2.56 2.33 2ju0A4 MET 147 HE3 0.01 0.02 -0.05 -0.04 2.10 2.05 2ju0A4 ARG 148 H -0.04 0.32 0.05 -0.55 8.46 8.25 2ju0A4 ARG 148 HA 0.03 0.04 0.31 -0.75 4.34 3.96 2ju0A4 ARG 148 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 2ju0A4 ARG 148 HB3 0.02 0.03 -0.06 -0.04 1.80 1.75 2ju0A4 ARG 148 HG2 0.05 0.01 0.07 -0.04 1.67 1.75 2ju0A4 ARG 148 HG3 0.05 -0.01 0.07 -0.04 1.67 1.74 2ju0A4 ARG 148 HD2 0.09 0.05 0.00 -0.04 3.22 3.32 2ju0A4 ARG 148 HD3 0.13 -0.06 0.04 -0.04 3.22 3.28 2ju0A4 VAL 149 H -0.03 0.34 -1.07 -0.55 8.24 6.93 2ju0A4 VAL 149 HA -0.02 0.03 0.47 -0.75 4.13 3.86 2ju0A4 VAL 149 HB -0.13 0.09 -0.05 -0.04 2.12 1.99 2ju0A4 VAL 149 HG13 -0.59 -0.02 -0.20 -0.04 0.97 0.12 2ju0A4 VAL 149 HG23 -0.11 -0.05 -0.20 -0.04 0.95 0.55 2ju0A4 LYS 150 H 0.05 0.44 0.00 -0.55 8.42 8.37 2ju0A4 LYS 150 HA 0.39 -0.06 0.35 -0.75 4.32 4.24 2ju0A4 LYS 150 HB2 0.17 0.10 0.23 -0.04 1.87 2.32 2ju0A4 LYS 150 HB3 0.09 0.04 0.15 -0.04 1.79 2.03 2ju0A4 LYS 150 HG2 0.06 0.01 -0.05 -0.04 1.46 1.43 2ju0A4 LYS 150 HG3 0.11 -0.04 -0.02 -0.04 1.46 1.46 2ju0A4 LYS 150 HD2 0.08 -0.05 0.06 -0.04 1.69 1.73 2ju0A4 LYS 150 HD3 0.07 0.02 0.04 -0.04 1.68 1.77 2ju0A4 LYS 150 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 2ju0A4 LYS 150 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2ju0A4 LYS 151 H 0.07 0.41 -0.42 -0.55 8.42 7.92 2ju0A4 LYS 151 HA 0.07 0.03 0.33 -0.75 4.32 3.99 2ju0A4 LYS 151 HB2 0.04 -0.00 -0.02 -0.04 1.87 1.84 2ju0A4 LYS 151 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 2ju0A4 LYS 151 HG2 0.03 0.02 -0.19 -0.04 1.46 1.29 2ju0A4 LYS 151 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 2ju0A4 LYS 151 HD2 0.02 0.01 -0.06 -0.04 1.69 1.63 2ju0A4 LYS 151 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.58 2ju0A4 LYS 151 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2ju0A4 LYS 151 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2ju0A4 ILE 152 H 0.07 0.38 -0.17 -0.55 8.25 7.97 2ju0A4 ILE 152 HA 0.02 0.03 0.33 -0.75 4.18 3.81 2ju0A4 ILE 152 HB 0.07 0.11 0.25 -0.04 1.89 2.28 2ju0A4 ILE 152 HG12 0.01 -0.02 0.04 -0.04 1.49 1.47 2ju0A4 ILE 152 HG13 0.03 0.10 0.15 -0.04 1.21 1.45 2ju0A4 ILE 152 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.67 2ju0A4 ILE 152 HD13 0.02 -0.05 -0.02 -0.04 0.88 0.79 2ju0A4 PHE 153 H 0.28 0.39 -0.09 -0.55 8.34 8.37 2ju0A4 PHE 153 HA 0.05 -0.04 0.22 -0.75 4.62 4.09 2ju0A4 PHE 153 HB2 0.24 0.15 0.04 -0.04 3.15 3.54 2ju0A4 PHE 153 HB3 0.16 0.03 -0.05 -0.04 3.06 3.16 2ju0A4 PHE 153 HD2 0.03 0.02 -0.15 -0.04 7.28 7.13 2ju0A4 PHE 153 HE2 0.03 -0.02 -0.51 -0.04 7.38 6.84 2ju0A4 PHE 153 HZ 0.15 -0.06 -0.36 -0.04 7.32 7.01 2ju0A4 LYS 154 H 0.25 0.43 -0.17 -0.55 8.42 8.38 2ju0A4 LYS 154 HA 0.10 -0.05 0.28 -0.75 4.32 3.91 2ju0A4 LYS 154 HB2 0.09 -0.02 0.13 -0.04 1.87 2.02 2ju0A4 LYS 154 HB3 0.07 0.16 0.10 -0.04 1.79 2.08 2ju0A4 LYS 154 HG2 0.03 0.03 -0.18 -0.04 1.46 1.31 2ju0A4 LYS 154 HG3 0.04 -0.07 0.06 -0.04 1.46 1.45 2ju0A4 LYS 154 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 2ju0A4 LYS 154 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2ju0A4 LYS 154 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2ju0A4 LYS 154 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2ju0A4 LEU 155 H 0.06 0.59 -0.48 -0.55 8.37 7.99 2ju0A4 LEU 155 HA 0.01 0.01 0.54 -0.75 4.35 4.16 2ju0A4 LEU 155 HB2 0.02 0.02 0.07 -0.04 1.64 1.70 2ju0A4 LEU 155 HB3 -0.00 0.01 0.19 -0.04 1.64 1.79 2ju0A4 LEU 155 HG -0.02 -0.00 -0.12 -0.04 1.64 1.46 2ju0A4 LEU 155 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 2ju0A4 LEU 155 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2ju0A4 MET 156 H -0.03 0.72 0.14 -0.55 8.47 8.75 2ju0A4 MET 156 HA -0.06 0.09 0.53 -0.75 4.52 4.33 2ju0A4 MET 156 HB2 -0.16 -0.04 -0.07 -0.04 2.15 1.84 2ju0A4 MET 156 HB3 -0.10 -0.07 0.03 -0.04 2.03 1.84 2ju0A4 MET 156 HG2 -0.12 0.03 0.03 -0.04 2.63 2.53 2ju0A4 MET 156 HG3 -0.07 0.02 -0.01 -0.04 2.56 2.45 2ju0A4 MET 156 HE3 -0.07 0.04 -0.04 -0.04 2.10 1.99 2ju0A4 ASP 157 H -0.01 0.58 -0.68 -0.55 8.40 7.75 2ju0A4 ASP 157 HA -0.00 0.13 0.76 -0.75 4.63 4.76 2ju0A4 ASP 157 HB2 -0.10 -0.03 -0.25 -0.04 2.71 2.29 2ju0A4 ASP 157 HB3 0.13 0.05 -0.11 -0.04 2.70 2.73 2ju0A4 LYS 158 H 0.00 0.27 -0.20 -0.55 8.42 7.93 2ju0A4 LYS 158 HA 0.02 0.19 0.49 -0.75 4.32 4.26 2ju0A4 LYS 158 HB2 0.01 -0.03 0.23 -0.04 1.87 2.03 2ju0A4 LYS 158 HB3 0.00 0.16 0.17 -0.04 1.79 2.08 2ju0A4 LYS 158 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.39 2ju0A4 LYS 158 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.27 2ju0A4 LYS 158 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2ju0A4 LYS 158 HD3 -0.00 0.07 0.05 -0.04 1.68 1.75 2ju0A4 LYS 158 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2ju0A4 LYS 158 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2ju0A4 ASN 159 H 0.03 0.37 -1.19 -0.55 8.53 7.20 2ju0A4 ASN 159 HA 0.01 0.22 0.71 -0.75 4.76 4.95 2ju0A4 ASN 159 HB2 0.03 0.00 0.05 -0.04 2.88 2.92 2ju0A4 ASN 159 HB3 0.02 0.08 -0.10 -0.04 2.79 2.75 2ju0A4 ASN 159 HD21 0.06 0.04 -0.03 -0.04 7.03 7.05 2ju0A4 ASN 159 HD22 0.06 0.02 -0.07 -0.04 7.74 7.71 2ju0A4 GLU 160 H 0.03 0.43 0.16 -0.55 8.60 8.68 2ju0A4 GLU 160 HA 0.01 -0.00 0.36 -0.75 4.29 3.90 2ju0A4 GLU 160 HB2 -0.02 0.17 -0.09 -0.04 2.09 2.11 2ju0A4 GLU 160 HB3 -0.04 -0.04 0.18 -0.04 1.99 2.05 2ju0A4 GLU 160 HG2 0.00 -0.01 -0.22 -0.04 2.34 2.07 2ju0A4 GLU 160 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 2ju0A4 ASP 161 H 0.04 0.07 -0.34 -0.55 8.40 7.62 2ju0A4 ASP 161 HA -0.02 0.22 0.56 -0.75 4.63 4.63 2ju0A4 ASP 161 HB2 0.07 0.03 0.02 -0.04 2.71 2.79 2ju0A4 ASP 161 HB3 0.09 0.06 0.05 -0.04 2.70 2.87 2ju0A4 GLY 162 H -0.08 0.01 -0.67 -0.55 8.43 7.14 2ju0A4 GLY 162 HA2 -0.31 -0.03 0.28 -0.51 4.01 3.44 2ju0A4 GLY 162 HA3 -0.83 0.11 0.32 -0.51 4.01 3.10 2ju0A4 TYR 163 H -0.15 0.45 -1.44 -0.55 8.29 6.60 2ju0A4 TYR 163 HA 0.44 0.13 0.82 -0.75 4.56 5.20 2ju0A4 TYR 163 HB2 0.28 -0.05 -0.08 -0.04 3.06 3.17 2ju0A4 TYR 163 HB3 0.25 0.17 0.02 -0.04 2.98 3.38 2ju0A4 TYR 163 HD2 0.09 -0.02 0.01 -0.04 7.15 7.20 2ju0A4 TYR 163 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.76 2ju0A4 ILE 164 H 0.29 0.30 0.14 -0.55 8.25 8.43 2ju0A4 ILE 164 HA 0.13 0.21 0.90 -0.75 4.18 4.67 2ju0A4 ILE 164 HB -0.01 0.05 -0.08 -0.04 1.89 1.82 2ju0A4 ILE 164 HG12 -0.21 -0.04 -0.08 -0.04 1.49 1.11 2ju0A4 ILE 164 HG13 0.01 -0.07 -0.26 -0.04 1.21 0.85 2ju0A4 ILE 164 HG23 -0.33 0.03 -0.37 -0.04 0.93 0.22 2ju0A4 ILE 164 HD13 -0.26 0.03 -0.19 -0.04 0.88 0.42 2ju0A4 THR 165 H 0.01 0.16 0.20 -0.55 8.28 8.10 2ju0A4 THR 165 HA 0.10 0.29 1.02 -0.75 4.39 5.05 2ju0A4 THR 165 HB -1.47 0.20 0.05 -0.04 4.32 3.06 2ju0A4 THR 165 HG23 -0.20 -0.09 0.07 -0.04 1.22 0.96 2ju0A4 LEU 166 H -0.68 0.38 0.17 -0.55 8.37 7.69 2ju0A4 LEU 166 HA -0.86 0.07 0.34 -0.75 4.35 3.15 2ju0A4 LEU 166 HB2 -1.13 0.09 0.13 -0.04 1.64 0.69 2ju0A4 LEU 166 HB3 -0.44 -0.03 0.13 -0.04 1.64 1.26 2ju0A4 LEU 166 HG -0.21 -0.02 -0.27 -0.04 1.64 1.11 2ju0A4 LEU 166 HD13 -0.31 0.00 -0.02 -0.04 0.93 0.56 2ju0A4 LEU 166 HD23 -0.19 0.02 -0.02 -0.04 0.89 0.66 2ju0A4 ASP 167 H -0.22 0.12 -0.26 -0.55 8.40 7.49 2ju0A4 ASP 167 HA -0.07 0.07 0.41 -0.75 4.63 4.28 2ju0A4 ASP 167 HB2 -0.09 -0.06 0.08 -0.04 2.71 2.60 2ju0A4 ASP 167 HB3 -0.05 0.08 0.00 -0.04 2.70 2.69 2ju0A4 GLU 168 H -0.06 -0.01 -0.12 -0.55 8.60 7.87 2ju0A4 GLU 168 HA -0.01 0.08 0.45 -0.75 4.29 4.05 2ju0A4 GLU 168 HB2 0.00 -0.07 0.21 -0.04 2.09 2.20 2ju0A4 GLU 168 HB3 0.04 -0.11 0.17 -0.04 1.99 2.05 2ju0A4 GLU 168 HG2 -0.01 0.25 0.05 -0.04 2.34 2.59 2ju0A4 GLU 168 HG3 -0.00 0.01 0.15 -0.04 2.34 2.45 2ju0A4 PHE 169 H 0.15 0.90 -0.15 -0.55 8.34 8.69 2ju0A4 PHE 169 HA -0.02 0.06 0.33 -0.75 4.62 4.24 2ju0A4 PHE 169 HB2 0.29 -0.08 -0.19 -0.04 3.15 3.13 2ju0A4 PHE 169 HB3 0.09 -0.01 0.05 -0.04 3.06 3.14 2ju0A4 PHE 169 HD2 0.02 -0.02 -0.15 -0.04 7.28 7.09 2ju0A4 PHE 169 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.23 2ju0A4 PHE 169 HZ 0.15 0.02 -0.10 -0.04 7.32 7.35 2ju0A4 ARG 170 H 0.10 1.08 0.08 -0.55 8.46 9.16 2ju0A4 ARG 170 HA -0.07 -0.05 0.36 -0.75 4.34 3.82 2ju0A4 ARG 170 HB2 -0.03 0.16 0.26 -0.04 1.90 2.25 2ju0A4 ARG 170 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 2ju0A4 ARG 170 HG2 0.07 -0.05 0.04 -0.04 1.67 1.69 2ju0A4 ARG 170 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.49 2ju0A4 ARG 170 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2ju0A4 ARG 170 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 2ju0A4 GLU 171 H -0.06 0.44 -0.09 -0.55 8.60 8.34 2ju0A4 GLU 171 HA -0.06 -0.02 0.32 -0.75 4.29 3.77 2ju0A4 GLU 171 HB2 -0.04 0.03 0.15 -0.04 2.09 2.18 2ju0A4 GLU 171 HB3 -0.06 0.08 0.14 -0.04 1.99 2.11 2ju0A4 GLU 171 HG2 -0.03 0.00 -0.02 -0.04 2.34 2.25 2ju0A4 GLU 171 HG3 -0.05 0.02 -0.14 -0.04 2.34 2.13 2ju0A4 GLY 172 H -0.12 0.42 -0.14 -0.55 8.43 8.05 2ju0A4 GLY 172 HA2 -0.10 -0.01 0.31 -0.51 4.01 3.70 2ju0A4 GLY 172 HA3 -0.17 -0.01 0.34 -0.51 4.01 3.67 2ju0A4 SER 173 H -0.25 0.49 -1.01 -0.55 8.46 7.14 2ju0A4 SER 173 HA -0.20 0.11 0.89 -0.75 4.49 4.54 2ju0A4 SER 173 HB2 -0.69 0.06 0.02 -0.04 3.95 3.31 2ju0A4 SER 173 HB3 -0.20 -0.14 0.23 -0.04 3.93 3.77 2ju0A4 LYS 174 H -0.11 0.51 0.25 -0.55 8.42 8.52 2ju0A4 LYS 174 HA -0.04 -0.01 0.38 -0.75 4.32 3.90 2ju0A4 LYS 174 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 2ju0A4 LYS 174 HB3 -0.04 -0.08 0.11 -0.04 1.79 1.75 2ju0A4 LYS 174 HG2 -0.06 0.02 -0.36 -0.04 1.46 1.01 2ju0A4 LYS 174 HG3 -0.05 0.17 -0.23 -0.04 1.46 1.31 2ju0A4 LYS 174 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.52 2ju0A4 LYS 174 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 2ju0A4 LYS 174 HE2 -0.03 -0.06 -0.10 -0.04 2.99 2.76 2ju0A4 LYS 174 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2ju0A4 VAL 175 H -0.08 0.25 -1.23 -0.55 8.24 6.63 2ju0A4 VAL 175 HA -0.03 0.05 0.68 -0.75 4.13 4.07 2ju0A4 VAL 175 HB -0.06 0.17 -0.08 -0.04 2.12 2.10 2ju0A4 VAL 175 HG13 -0.03 -0.03 -0.00 -0.04 0.97 0.87 2ju0A4 VAL 175 HG23 -0.04 -0.05 -0.07 -0.04 0.95 0.75 2ju0A4 ASP 176 H -0.05 0.88 0.00 -0.55 8.40 8.69 2ju0A4 ASP 176 HA -0.03 0.03 0.46 -0.75 4.63 4.34 2ju0A4 ASP 176 HB2 -0.04 0.05 0.18 -0.04 2.71 2.86 2ju0A4 ASP 176 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.67 2ju0A4 PRO 177 HA -0.01 0.07 0.21 -0.51 4.44 4.21 2ju0A4 PRO 177 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2ju0A4 PRO 177 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 2ju0A4 PRO 177 HG2 -0.02 0.14 0.04 -0.04 2.03 2.15 2ju0A4 PRO 177 HG3 -0.01 -0.04 0.00 -0.04 2.03 1.94 2ju0A4 PRO 177 HD2 -0.03 0.19 -0.62 -0.04 3.68 3.18 2ju0A4 PRO 177 HD3 -0.03 0.09 0.02 -0.04 3.65 3.69