============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 32.730 42.055 33.955 -99.200 -91.000 PHE 12 1.000 42.717 31.502 40.975 -99.200 -91.000 TRP 15 1.040 43.874 27.997 47.503 -99.200 -91.000 TRP6 15 1.020 46.158 28.310 47.127 -99.200 -91.000 HIS 19 0.900 46.983 27.726 51.705 -99.200 -91.000 HIS 23 0.900 54.904 33.123 57.422 -99.200 -91.000 TRP 24 1.040 57.262 30.504 60.378 -99.200 -91.000 TRP6 24 1.020 56.945 29.387 58.331 -99.200 -91.000 HIS 31 0.900 41.840 40.408 54.145 -99.200 -91.000 TYR 36 0.840 43.776 41.344 39.208 -99.200 -91.000 HIS 43 0.900 58.198 42.135 51.635 -99.200 -91.000 PHE 66 1.000 66.831 49.802 40.649 -99.200 -91.000 HIS 67 0.900 64.990 47.858 48.036 -99.200 -91.000 TYR 78 0.840 60.535 27.585 47.008 -99.200 -91.000 HIS 81 0.900 66.765 24.731 43.284 -99.200 -91.000 TRP 107 1.040 45.454 27.154 36.871 -99.200 -91.000 TRP6 107 1.020 43.835 25.942 38.103 -99.200 -91.000 HIS 112 0.900 54.718 22.304 42.307 -99.200 -91.000 PHE 113 1.000 53.641 24.770 46.453 -99.200 -91.000 TRP 136 1.040 37.780 11.775 44.965 -99.200 -91.000 TRP6 136 1.020 36.614 13.667 45.777 -99.200 -91.000 TYR 144 0.840 24.771 9.855 46.338 -99.200 -91.000 PHE 152 1.000 36.529 19.228 37.723 -99.200 -91.000 TRP 156 1.040 31.075 20.436 39.304 -99.200 -91.000 TRP6 156 1.020 31.473 19.180 41.248 -99.200 -91.000 PHE 162 1.000 30.086 22.302 44.742 -99.200 -91.000 HIS 167 0.900 24.004 10.815 51.558 -99.200 -91.000 HIS 169 0.900 34.007 12.391 54.367 -99.200 -91.000 TYR 180 0.840 17.961 13.764 44.690 -99.200 -91.000 PHE 192 1.000 29.466 26.510 47.926 -99.200 -91.000 TYR 223 0.840 34.081 24.457 47.924 -99.200 -91.000 TYR 228 0.840 41.814 13.885 46.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sh5B1 PHE 6 H 0.19 0.12 0.08 -0.55 8.34 8.17 1sh5B1 PHE 6 HA -0.00 -0.10 0.19 -0.75 4.62 3.95 1sh5B1 PHE 6 HB2 -0.00 0.02 0.02 -0.04 3.15 3.16 1sh5B1 PHE 6 HB3 -0.00 0.01 0.07 -0.04 3.06 3.10 1sh5B1 PHE 6 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.19 1sh5B1 PHE 6 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.27 1sh5B1 PHE 6 HZ -0.01 0.02 -0.05 -0.04 7.32 7.25 1sh5B1 ASP 7 H -0.20 0.16 0.10 -0.55 8.40 7.92 1sh5B1 ASP 7 HA -0.37 0.26 1.01 -0.75 4.63 4.77 1sh5B1 ASP 7 HB2 -0.13 0.13 -0.02 -0.04 2.71 2.64 1sh5B1 ASP 7 HB3 -0.16 -0.06 0.20 -0.04 2.70 2.64 1sh5B1 GLU 8 H -0.53 0.30 0.15 -0.55 8.60 7.98 1sh5B1 GLU 8 HA -0.64 0.07 0.29 -0.75 4.29 3.26 1sh5B1 GLU 8 HB2 -0.25 0.08 0.14 -0.04 2.09 2.02 1sh5B1 GLU 8 HB3 -0.15 0.06 0.05 -0.04 1.99 1.91 1sh5B1 GLU 8 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 1sh5B1 GLU 8 HG3 0.11 0.01 0.07 -0.04 2.34 2.48 1sh5B1 ARG 9 H -0.20 0.13 -0.24 -0.55 8.46 7.60 1sh5B1 ARG 9 HA -0.11 0.08 0.56 -0.75 4.34 4.12 1sh5B1 ARG 9 HB2 -0.13 0.01 -0.01 -0.04 1.90 1.73 1sh5B1 ARG 9 HB3 -0.12 -0.08 0.06 -0.04 1.80 1.63 1sh5B1 ARG 9 HG2 -0.07 0.04 -0.10 -0.04 1.67 1.50 1sh5B1 ARG 9 HG3 -0.09 0.03 0.05 -0.04 1.67 1.61 1sh5B1 ARG 9 HD2 -0.10 -0.01 0.03 -0.04 3.22 3.10 1sh5B1 ARG 9 HD3 -0.11 -0.05 -0.00 -0.04 3.22 3.02 1sh5B1 ASP 10 H -0.17 0.48 -0.15 -0.55 8.40 8.01 1sh5B1 ASP 10 HA -0.11 0.05 0.64 -0.75 4.63 4.46 1sh5B1 ASP 10 HB2 -0.03 0.11 0.10 -0.04 2.71 2.85 1sh5B1 ASP 10 HB3 0.01 -0.00 0.05 -0.04 2.70 2.71 1sh5B1 ARG 11 H -0.06 0.24 -0.17 -0.55 8.46 7.92 1sh5B1 ARG 11 HA 0.03 0.06 0.56 -0.75 4.34 4.23 1sh5B1 ARG 11 HB2 0.22 -0.03 0.10 -0.04 1.90 2.15 1sh5B1 ARG 11 HB3 0.05 0.18 0.16 -0.04 1.80 2.14 1sh5B1 ARG 11 HG2 0.02 -0.01 -0.21 -0.04 1.67 1.43 1sh5B1 ARG 11 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 1sh5B1 ARG 11 HD2 0.05 0.02 -0.03 -0.04 3.22 3.23 1sh5B1 ARG 11 HD3 0.16 -0.01 -0.01 -0.04 3.22 3.32 1sh5B1 VAL 12 H -0.07 0.38 -0.07 -0.55 8.24 7.93 1sh5B1 VAL 12 HA -0.06 0.08 0.52 -0.75 4.13 3.92 1sh5B1 VAL 12 HB -0.09 -0.00 0.23 -0.04 2.12 2.22 1sh5B1 VAL 12 HG13 -0.06 0.01 -0.00 -0.04 0.97 0.88 1sh5B1 VAL 12 HG23 -0.03 0.07 0.08 -0.04 0.95 1.02 1sh5B1 GLN 13 H -0.17 0.49 -0.15 -0.55 8.47 8.10 1sh5B1 GLN 13 HA -0.40 -0.00 0.34 -0.75 4.36 3.54 1sh5B1 GLN 13 HB2 -0.29 0.05 0.17 -0.04 2.15 2.04 1sh5B1 GLN 13 HB3 -0.30 0.06 0.14 -0.04 2.02 1.88 1sh5B1 GLN 13 HG2 -1.22 0.04 -0.14 -0.04 2.40 1.03 1sh5B1 GLN 13 HG3 -0.78 -0.07 -0.00 -0.04 2.39 1.50 1sh5B1 GLN 13 HE21 -0.26 0.02 -0.01 -0.04 6.97 6.68 1sh5B1 GLN 13 HE22 -0.29 -0.10 0.00 -0.04 7.69 7.26 1sh5B1 LYS 14 H -0.17 0.46 -0.21 -0.55 8.42 7.95 1sh5B1 LYS 14 HA -0.12 0.00 0.47 -0.75 4.32 3.92 1sh5B1 LYS 14 HB2 -0.06 0.06 0.15 -0.04 1.87 1.97 1sh5B1 LYS 14 HB3 -0.10 0.14 0.11 -0.04 1.79 1.89 1sh5B1 LYS 14 HG2 -0.22 -0.02 -0.17 -0.04 1.46 1.02 1sh5B1 LYS 14 HG3 -0.44 -0.04 0.01 -0.04 1.46 0.95 1sh5B1 LYS 14 HD2 -0.31 0.02 0.00 -0.04 1.69 1.36 1sh5B1 LYS 14 HD3 -0.21 0.08 -0.02 -0.04 1.68 1.49 1sh5B1 LYS 14 HE2 -0.46 -0.20 0.05 -0.04 2.99 2.34 1sh5B1 LYS 14 HE3 -1.80 -0.01 -0.00 -0.04 2.99 1.13 1sh5B1 LYS 15 H -0.09 0.52 -0.16 -0.55 8.42 8.14 1sh5B1 LYS 15 HA -0.03 0.01 0.62 -0.75 4.32 4.17 1sh5B1 LYS 15 HB2 -0.04 0.02 0.17 -0.04 1.87 1.98 1sh5B1 LYS 15 HB3 -0.05 0.08 0.21 -0.04 1.79 2.00 1sh5B1 LYS 15 HG2 -0.02 0.09 -0.09 -0.04 1.46 1.41 1sh5B1 LYS 15 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1sh5B1 LYS 15 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1sh5B1 LYS 15 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1sh5B1 LYS 15 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1sh5B1 LYS 15 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1sh5B1 THR 16 H -0.09 0.52 -0.11 -0.55 8.28 8.05 1sh5B1 THR 16 HA 0.06 0.22 0.38 -0.75 4.39 4.30 1sh5B1 THR 16 HB -0.07 0.02 0.19 -0.04 4.32 4.41 1sh5B1 THR 16 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 1sh5B1 PHE 17 H 0.05 0.55 -0.05 -0.55 8.34 8.34 1sh5B1 PHE 17 HA 0.15 0.06 0.40 -0.75 4.62 4.48 1sh5B1 PHE 17 HB2 0.05 0.04 0.12 -0.04 3.15 3.32 1sh5B1 PHE 17 HB3 0.10 -0.04 -0.01 -0.04 3.06 3.08 1sh5B1 PHE 17 HD2 0.04 -0.04 -0.10 -0.04 7.28 7.14 1sh5B1 PHE 17 HE2 0.05 0.06 -0.08 -0.04 7.38 7.37 1sh5B1 PHE 17 HZ -0.02 -0.06 -0.06 -0.04 7.32 7.13 1sh5B1 THR 18 H 0.14 0.49 -0.30 -0.55 8.28 8.06 1sh5B1 THR 18 HA 0.10 -0.06 0.45 -0.75 4.39 4.12 1sh5B1 THR 18 HB 0.02 0.18 0.22 -0.04 4.32 4.69 1sh5B1 THR 18 HG23 -0.05 -0.03 -0.12 -0.04 1.22 0.99 1sh5B1 LYS 19 H 0.10 0.61 -0.05 -0.55 8.42 8.53 1sh5B1 LYS 19 HA 0.06 -0.00 0.46 -0.75 4.32 4.08 1sh5B1 LYS 19 HB2 0.10 0.13 0.18 -0.04 1.87 2.24 1sh5B1 LYS 19 HB3 0.06 0.01 -0.00 -0.04 1.79 1.81 1sh5B1 LYS 19 HG2 0.04 -0.07 0.04 -0.04 1.46 1.43 1sh5B1 LYS 19 HG3 0.04 0.12 0.10 -0.04 1.46 1.68 1sh5B1 LYS 19 HD2 -0.01 0.08 -0.06 -0.04 1.69 1.65 1sh5B1 LYS 19 HD3 0.00 0.18 0.03 -0.04 1.68 1.86 1sh5B1 LYS 19 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1sh5B1 LYS 19 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1sh5B1 TRP 20 H 0.37 0.43 -0.23 -0.55 7.97 8.00 1sh5B1 TRP 20 HA 0.03 0.08 0.43 -0.75 4.62 4.40 1sh5B1 TRP 20 HB2 0.12 0.04 0.06 -0.04 3.23 3.41 1sh5B1 TRP 20 HB3 0.10 0.00 0.12 -0.04 3.23 3.42 1sh5B1 TRP 20 HD1 0.07 0.01 -0.05 -0.04 7.22 7.21 1sh5B1 TRP 20 HE1 0.10 0.07 -0.05 -0.04 10.20 10.28 1sh5B1 TRP 20 HE3 0.03 0.00 -0.21 -0.04 7.59 7.37 1sh5B1 TRP 20 HZ2 -0.03 0.07 -0.08 -0.04 7.44 7.36 1sh5B1 TRP 20 HZ3 -0.08 -0.04 -0.09 -0.04 7.13 6.87 1sh5B1 TRP 20 HH2 -0.18 0.04 -0.16 -0.04 7.19 6.85 1sh5B1 VAL 21 H 0.36 0.55 -0.04 -0.55 8.24 8.56 1sh5B1 VAL 21 HA 0.08 0.04 0.50 -0.75 4.13 4.00 1sh5B1 VAL 21 HB 0.13 0.06 0.17 -0.04 2.12 2.45 1sh5B1 VAL 21 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.85 1sh5B1 VAL 21 HG23 0.31 -0.01 0.04 -0.04 0.95 1.25 1sh5B1 ASN 22 H 0.04 0.65 -0.11 -0.55 8.53 8.57 1sh5B1 ASN 22 HA -0.01 -0.01 0.44 -0.75 4.76 4.42 1sh5B1 ASN 22 HB2 0.03 0.12 0.15 -0.04 2.88 3.14 1sh5B1 ASN 22 HB3 0.07 0.01 -0.02 -0.04 2.79 2.81 1sh5B1 ASN 22 HD21 -0.44 0.19 0.07 -0.04 7.03 6.81 1sh5B1 ASN 22 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 1sh5B1 LYS 23 H -0.12 0.50 -0.19 -0.55 8.42 8.06 1sh5B1 LYS 23 HA -0.16 0.00 0.44 -0.75 4.32 3.85 1sh5B1 LYS 23 HB2 -0.20 -0.07 0.09 -0.04 1.87 1.65 1sh5B1 LYS 23 HB3 -0.31 0.13 0.19 -0.04 1.79 1.77 1sh5B1 LYS 23 HG2 -1.20 0.05 -0.23 -0.04 1.46 0.04 1sh5B1 LYS 23 HG3 -0.45 -0.01 -0.09 -0.04 1.46 0.87 1sh5B1 LYS 23 HD2 -0.21 -0.08 -0.01 -0.04 1.69 1.36 1sh5B1 LYS 23 HD3 -0.52 -0.03 0.00 -0.04 1.68 1.10 1sh5B1 LYS 23 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.80 1sh5B1 LYS 23 HE3 -0.47 0.03 -0.04 -0.04 2.99 2.46 1sh5B1 HIS 24 H -0.34 0.34 -0.29 -0.55 8.41 7.57 1sh5B1 HIS 24 HA -0.22 0.10 0.54 -0.75 4.63 4.30 1sh5B1 HIS 24 HB2 -0.39 0.06 0.19 -0.04 3.26 3.08 1sh5B1 HIS 24 HB3 -0.28 -0.03 0.02 -0.04 3.20 2.86 1sh5B1 HIS 24 HD2 -2.05 0.02 -0.04 -0.04 6.97 4.86 1sh5B1 HIS 24 HE1 -0.24 0.05 -0.05 -0.04 7.75 7.46 1sh5B1 LEU 25 H -0.06 0.50 0.06 -0.55 8.37 8.32 1sh5B1 LEU 25 HA -0.04 -0.00 0.22 -0.75 4.35 3.78 1sh5B1 LEU 25 HB2 -0.03 0.10 0.14 -0.04 1.64 1.81 1sh5B1 LEU 25 HB3 -0.05 -0.03 0.13 -0.04 1.64 1.65 1sh5B1 LEU 25 HG -0.03 0.15 0.02 -0.04 1.64 1.75 1sh5B1 LEU 25 HD13 -0.02 -0.06 -0.12 -0.04 0.93 0.68 1sh5B1 LEU 25 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.80 1sh5B1 ILE 26 H -0.06 0.38 -0.32 -0.55 8.25 7.70 1sh5B1 ILE 26 HA -0.03 0.03 0.55 -0.75 4.18 3.98 1sh5B1 ILE 26 HB -0.03 -0.05 0.04 -0.04 1.89 1.81 1sh5B1 ILE 26 HG12 -0.08 0.14 0.01 -0.04 1.49 1.52 1sh5B1 ILE 26 HG13 -0.07 0.07 -0.30 -0.04 1.21 0.87 1sh5B1 ILE 26 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.87 1sh5B1 ILE 26 HD13 -0.05 -0.04 -0.04 -0.04 0.88 0.70 1sh5B1 LYS 27 H -0.05 0.39 -0.35 -0.55 8.42 7.86 1sh5B1 LYS 27 HA -0.00 0.04 0.60 -0.75 4.32 4.21 1sh5B1 LYS 27 HB2 -0.02 0.17 0.11 -0.04 1.87 2.09 1sh5B1 LYS 27 HB3 0.01 -0.07 0.11 -0.04 1.79 1.79 1sh5B1 LYS 27 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1sh5B1 LYS 27 HG3 -0.08 0.05 0.00 -0.04 1.46 1.40 1sh5B1 LYS 27 HD2 -0.12 -0.02 0.01 -0.04 1.69 1.51 1sh5B1 LYS 27 HD3 -0.10 0.00 0.03 -0.04 1.68 1.57 1sh5B1 LYS 27 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1sh5B1 LYS 27 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1sh5B1 HIS 28 H 0.01 0.34 -0.42 -0.55 8.41 7.80 1sh5B1 HIS 28 HA -0.25 -0.01 0.32 -0.75 4.63 3.93 1sh5B1 HIS 28 HB2 -0.26 0.14 0.04 -0.04 3.26 3.15 1sh5B1 HIS 28 HB3 -0.28 0.05 -0.16 -0.04 3.20 2.77 1sh5B1 HIS 28 HD2 -0.42 0.15 0.05 -0.04 6.97 6.71 1sh5B1 HIS 28 HE1 -1.06 -0.03 0.01 -0.04 7.75 6.63 1sh5B1 TRP 29 H -0.89 0.06 0.13 -0.55 7.97 6.73 1sh5B1 TRP 29 HA -0.01 0.17 0.35 -0.75 4.62 4.39 1sh5B1 TRP 29 HB2 -0.03 -0.05 0.07 -0.04 3.23 3.18 1sh5B1 TRP 29 HB3 -0.08 0.09 0.09 -0.04 3.23 3.28 1sh5B1 TRP 29 HD1 0.01 -0.05 -0.17 -0.04 7.22 6.97 1sh5B1 TRP 29 HE1 0.01 -0.05 -0.04 -0.04 10.20 10.08 1sh5B1 TRP 29 HE3 -0.25 0.09 0.05 -0.04 7.59 7.44 1sh5B1 TRP 29 HZ2 -0.08 -0.07 -0.12 -0.04 7.44 7.13 1sh5B1 TRP 29 HZ3 -0.24 0.13 -0.11 -0.04 7.13 6.87 1sh5B1 TRP 29 HH2 -0.17 0.21 -0.25 -0.04 7.19 6.93 1sh5B1 ARG 30 H -0.08 0.05 -0.11 -0.55 8.46 7.77 1sh5B1 ARG 30 HA 0.06 0.13 0.76 -0.75 4.34 4.53 1sh5B1 ARG 30 HB2 -0.27 -0.00 0.06 -0.04 1.90 1.65 1sh5B1 ARG 30 HB3 -0.09 -0.09 -0.02 -0.04 1.80 1.57 1sh5B1 ARG 30 HG2 0.16 0.04 -0.04 -0.04 1.67 1.79 1sh5B1 ARG 30 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.56 1sh5B1 ARG 30 HD2 0.11 0.01 -0.02 -0.04 3.22 3.27 1sh5B1 ARG 30 HD3 0.13 0.04 -0.02 -0.04 3.22 3.33 1sh5B1 ALA 31 H -0.01 0.14 0.16 -0.55 8.40 8.14 1sh5B1 ALA 31 HA -0.03 0.24 0.17 -0.75 4.34 3.96 1sh5B1 ALA 31 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1sh5B1 GLU 32 H -0.08 0.03 -0.12 -0.55 8.60 7.89 1sh5B1 GLU 32 HA -0.08 0.13 0.45 -0.75 4.29 4.04 1sh5B1 GLU 32 HB2 -0.11 0.02 0.03 -0.04 2.09 1.99 1sh5B1 GLU 32 HB3 -0.07 0.00 0.05 -0.04 1.99 1.93 1sh5B1 GLU 32 HG2 -0.14 -0.01 -0.14 -0.04 2.34 2.01 1sh5B1 GLU 32 HG3 -0.11 0.01 -0.07 -0.04 2.34 2.14 1sh5B1 ALA 33 H -0.26 0.37 -0.53 -0.55 8.40 7.43 1sh5B1 ALA 33 HA -0.29 0.05 0.69 -0.75 4.34 4.03 1sh5B1 ALA 33 HB3 -0.87 -0.00 0.04 -0.04 1.41 0.54 1sh5B1 GLN 34 H -0.14 0.33 -0.33 -0.55 8.47 7.78 1sh5B1 GLN 34 HA -0.08 0.32 0.49 -0.75 4.36 4.34 1sh5B1 GLN 34 HB2 -0.05 0.06 0.22 -0.04 2.15 2.33 1sh5B1 GLN 34 HB3 -0.04 -0.06 0.13 -0.04 2.02 2.01 1sh5B1 GLN 34 HG2 -0.03 0.10 0.03 -0.04 2.40 2.46 1sh5B1 GLN 34 HG3 -0.06 -0.00 -0.10 -0.04 2.39 2.18 1sh5B1 GLN 34 HE21 0.01 -0.17 -0.10 -0.04 6.97 6.68 1sh5B1 GLN 34 HE22 0.02 0.68 -0.18 -0.04 7.69 8.16 1sh5B1 ARG 35 H -0.07 0.35 0.05 -0.55 8.46 8.24 1sh5B1 ARG 35 HA -0.00 0.15 0.63 -0.75 4.34 4.36 1sh5B1 ARG 35 HB2 -0.05 0.06 -0.06 -0.04 1.90 1.80 1sh5B1 ARG 35 HB3 -0.01 -0.08 -0.02 -0.04 1.80 1.65 1sh5B1 ARG 35 HG2 -0.02 -0.08 -0.04 -0.04 1.67 1.50 1sh5B1 ARG 35 HG3 -0.05 0.10 -0.36 -0.04 1.67 1.32 1sh5B1 ARG 35 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 1sh5B1 ARG 35 HD3 -0.10 0.11 -0.09 -0.04 3.22 3.10 1sh5B1 HIS 36 H 0.08 0.18 0.11 -0.55 8.41 8.23 1sh5B1 HIS 36 HA -0.02 0.18 0.81 -0.75 4.63 4.85 1sh5B1 HIS 36 HB2 -0.02 0.12 -0.14 -0.04 3.26 3.18 1sh5B1 HIS 36 HB3 -0.02 -0.06 0.04 -0.04 3.20 3.12 1sh5B1 HIS 36 HD2 -0.01 -0.09 -0.20 -0.04 6.97 6.62 1sh5B1 HIS 36 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1sh5B1 ILE 37 H -0.23 0.23 0.05 -0.55 8.25 7.76 1sh5B1 ILE 37 HA -0.12 0.01 0.68 -0.75 4.18 3.99 1sh5B1 ILE 37 HB -0.14 0.09 0.07 -0.04 1.89 1.86 1sh5B1 ILE 37 HG12 -0.05 0.08 -0.10 -0.04 1.49 1.38 1sh5B1 ILE 37 HG13 -0.00 0.01 -0.08 -0.04 1.21 1.10 1sh5B1 ILE 37 HG23 -0.07 -0.03 -0.35 -0.04 0.93 0.44 1sh5B1 ILE 37 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 1sh5B1 SER 38 H -0.11 0.11 0.10 -0.55 8.46 8.01 1sh5B1 SER 38 HA -0.13 0.20 0.69 -0.75 4.49 4.50 1sh5B1 SER 38 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 1sh5B1 SER 38 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 1sh5B1 ASP 39 H -0.05 0.15 0.11 -0.55 8.40 8.06 1sh5B1 ASP 39 HA -0.10 0.23 0.80 -0.75 4.63 4.80 1sh5B1 ASP 39 HB2 -0.03 0.15 -0.12 -0.04 2.71 2.67 1sh5B1 ASP 39 HB3 -0.02 -0.06 0.13 -0.04 2.70 2.72 1sh5B1 LEU 40 H -0.20 0.29 0.05 -0.55 8.37 7.97 1sh5B1 LEU 40 HA -0.02 0.08 0.22 -0.75 4.35 3.88 1sh5B1 LEU 40 HB2 -0.08 0.10 0.05 -0.04 1.64 1.67 1sh5B1 LEU 40 HB3 -0.34 -0.01 0.01 -0.04 1.64 1.26 1sh5B1 LEU 40 HG 0.14 -0.02 -0.10 -0.04 1.64 1.63 1sh5B1 LEU 40 HD13 0.10 0.01 -0.06 -0.04 0.93 0.93 1sh5B1 LEU 40 HD23 0.17 0.02 -0.07 -0.04 0.89 0.97 1sh5B1 TYR 41 H -0.12 0.05 -0.33 -0.55 8.29 7.34 1sh5B1 TYR 41 HA 0.02 0.17 0.56 -0.75 4.56 4.56 1sh5B1 TYR 41 HB2 0.01 -0.02 0.00 -0.04 3.06 3.01 1sh5B1 TYR 41 HB3 0.01 0.24 0.15 -0.04 2.98 3.34 1sh5B1 TYR 41 HD2 0.02 0.07 -0.19 -0.04 7.15 7.02 1sh5B1 TYR 41 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1sh5B1 GLU 42 H 0.05 0.30 -0.22 -0.55 8.60 8.18 1sh5B1 GLU 42 HA 0.05 0.25 0.83 -0.75 4.29 4.67 1sh5B1 GLU 42 HB2 0.02 -0.03 0.12 -0.04 2.09 2.15 1sh5B1 GLU 42 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 1sh5B1 GLU 42 HG2 0.05 -0.04 -0.19 -0.04 2.34 2.13 1sh5B1 GLU 42 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 1sh5B1 ASP 43 H 0.02 0.47 0.16 -0.55 8.40 8.50 1sh5B1 ASP 43 HA 0.01 0.13 0.33 -0.75 4.63 4.34 1sh5B1 ASP 43 HB2 -0.02 0.03 0.04 -0.04 2.71 2.72 1sh5B1 ASP 43 HB3 -0.01 0.07 0.14 -0.04 2.70 2.86 1sh5B1 LEU 44 H 0.05 0.20 -0.38 -0.55 8.37 7.69 1sh5B1 LEU 44 HA 0.02 0.03 0.73 -0.75 4.35 4.38 1sh5B1 LEU 44 HB2 0.06 0.11 -0.05 -0.04 1.64 1.72 1sh5B1 LEU 44 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 1sh5B1 LEU 44 HG 0.06 -0.03 -0.15 -0.04 1.64 1.47 1sh5B1 LEU 44 HD13 0.10 0.02 -0.04 -0.04 0.93 0.96 1sh5B1 LEU 44 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 1sh5B1 ARG 45 H 0.02 0.38 -0.22 -0.55 8.46 8.08 1sh5B1 ARG 45 HA 0.01 0.22 0.21 -0.75 4.34 4.02 1sh5B1 ARG 45 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 1sh5B1 ARG 45 HB3 -0.00 0.13 0.10 -0.04 1.80 1.99 1sh5B1 ARG 45 HG2 0.02 0.10 -0.11 -0.04 1.67 1.63 1sh5B1 ARG 45 HG3 0.04 -0.19 -0.13 -0.04 1.67 1.35 1sh5B1 ARG 45 HD2 0.03 0.09 -0.04 -0.04 3.22 3.26 1sh5B1 ARG 45 HD3 0.02 -0.06 0.12 -0.04 3.22 3.26 1sh5B1 ASP 46 H -0.03 0.09 -0.22 -0.55 8.40 7.69 1sh5B1 ASP 46 HA -0.07 0.14 0.73 -0.75 4.63 4.68 1sh5B1 ASP 46 HB2 -0.14 0.07 0.13 -0.04 2.71 2.73 1sh5B1 ASP 46 HB3 -0.05 0.04 0.04 -0.04 2.70 2.70 1sh5B1 GLY 47 H -0.03 0.35 -0.48 -0.55 8.43 7.71 1sh5B1 GLY 47 HA2 -0.01 0.08 0.21 -0.51 4.01 3.78 1sh5B1 GLY 47 HA3 -0.04 0.09 0.16 -0.51 4.01 3.71 1sh5B1 HIS 48 H -0.13 0.13 -0.59 -0.55 8.41 7.27 1sh5B1 HIS 48 HA -0.04 0.12 0.34 -0.75 4.63 4.29 1sh5B1 HIS 48 HB2 -0.03 -0.05 0.06 -0.04 3.26 3.19 1sh5B1 HIS 48 HB3 -0.07 0.07 -0.02 -0.04 3.20 3.14 1sh5B1 HIS 48 HD2 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1sh5B1 HIS 48 HE1 -0.03 0.25 0.03 -0.04 7.75 7.96 1sh5B1 ASN 49 H 0.04 0.10 -0.11 -0.55 8.53 8.02 1sh5B1 ASN 49 HA -0.03 0.17 0.40 -0.75 4.76 4.54 1sh5B1 ASN 49 HB2 0.01 0.06 0.08 -0.04 2.88 3.00 1sh5B1 ASN 49 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.74 1sh5B1 ASN 49 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 1sh5B1 ASN 49 HD22 0.00 0.37 0.10 -0.04 7.74 8.17 1sh5B1 LEU 50 H 0.02 0.02 -0.38 -0.55 8.37 7.49 1sh5B1 LEU 50 HA 0.02 0.08 0.52 -0.75 4.35 4.22 1sh5B1 LEU 50 HB2 0.03 -0.06 0.07 -0.04 1.64 1.64 1sh5B1 LEU 50 HB3 0.02 0.17 0.07 -0.04 1.64 1.86 1sh5B1 LEU 50 HG 0.03 0.04 -0.15 -0.04 1.64 1.53 1sh5B1 LEU 50 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.93 1sh5B1 LEU 50 HD23 0.04 0.00 -0.02 -0.04 0.89 0.86 1sh5B1 ILE 51 H 0.02 0.45 -0.14 -0.55 8.25 8.03 1sh5B1 ILE 51 HA -0.03 0.06 0.40 -0.75 4.18 3.85 1sh5B1 ILE 51 HB 0.03 0.06 0.16 -0.04 1.89 2.10 1sh5B1 ILE 51 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 1sh5B1 ILE 51 HG13 0.02 0.01 0.03 -0.04 1.21 1.24 1sh5B1 ILE 51 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1sh5B1 ILE 51 HD13 0.07 0.03 0.06 -0.04 0.88 0.99 1sh5B1 SER 52 H -0.05 0.54 -0.01 -0.55 8.46 8.39 1sh5B1 SER 52 HA -0.08 0.00 0.38 -0.75 4.49 4.04 1sh5B1 SER 52 HB2 -0.12 0.05 0.14 -0.04 3.95 3.98 1sh5B1 SER 52 HB3 -0.27 0.02 0.10 -0.04 3.93 3.74 1sh5B1 LEU 53 H -0.04 0.43 -0.33 -0.55 8.37 7.89 1sh5B1 LEU 53 HA -0.08 0.04 0.34 -0.75 4.35 3.89 1sh5B1 LEU 53 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1sh5B1 LEU 53 HB3 -0.02 0.12 0.13 -0.04 1.64 1.83 1sh5B1 LEU 53 HG -0.07 0.02 -0.23 -0.04 1.64 1.32 1sh5B1 LEU 53 HD13 -0.13 0.00 0.04 -0.04 0.93 0.80 1sh5B1 LEU 53 HD23 0.16 -0.03 -0.02 -0.04 0.89 0.96 1sh5B1 LEU 54 H -0.08 0.38 -0.30 -0.55 8.37 7.83 1sh5B1 LEU 54 HA -0.22 0.03 0.44 -0.75 4.35 3.84 1sh5B1 LEU 54 HB2 -0.10 0.11 0.19 -0.04 1.64 1.80 1sh5B1 LEU 54 HB3 -0.26 -0.01 -0.06 -0.04 1.64 1.27 1sh5B1 LEU 54 HG 0.15 -0.00 -0.01 -0.04 1.64 1.73 1sh5B1 LEU 54 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1sh5B1 LEU 54 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1sh5B1 GLU 55 H -0.09 0.49 -0.10 -0.55 8.60 8.35 1sh5B1 GLU 55 HA 0.01 0.19 0.52 -0.75 4.29 4.25 1sh5B1 GLU 55 HB2 -0.06 0.05 0.16 -0.04 2.09 2.20 1sh5B1 GLU 55 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1sh5B1 GLU 55 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1sh5B1 GLU 55 HG3 -0.05 0.15 -0.03 -0.04 2.34 2.38 1sh5B1 VAL 56 H -0.11 0.52 -0.12 -0.55 8.24 7.98 1sh5B1 VAL 56 HA 0.05 0.02 0.45 -0.75 4.13 3.90 1sh5B1 VAL 56 HB -0.11 0.05 0.06 -0.04 2.12 2.07 1sh5B1 VAL 56 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.84 1sh5B1 VAL 56 HG23 -0.13 0.05 -0.06 -0.04 0.95 0.77 1sh5B1 LEU 57 H -0.24 0.48 -0.08 -0.55 8.37 7.98 1sh5B1 LEU 57 HA -0.26 0.06 0.47 -0.75 4.35 3.86 1sh5B1 LEU 57 HB2 -0.80 0.01 0.10 -0.04 1.64 0.92 1sh5B1 LEU 57 HB3 -1.13 -0.03 0.01 -0.04 1.64 0.44 1sh5B1 LEU 57 HG -0.49 0.15 0.07 -0.04 1.64 1.33 1sh5B1 LEU 57 HD13 -0.28 -0.05 -0.10 -0.04 0.93 0.46 1sh5B1 LEU 57 HD23 -0.72 -0.01 -0.03 -0.04 0.89 0.09 1sh5B1 SER 58 H -0.08 0.31 -0.29 -0.55 8.46 7.86 1sh5B1 SER 58 HA 0.19 0.14 0.71 -0.75 4.49 4.78 1sh5B1 SER 58 HB2 0.31 -0.06 0.07 -0.04 3.95 4.23 1sh5B1 SER 58 HB3 0.24 -0.00 0.04 -0.04 3.93 4.16 1sh5B1 GLY 59 H 0.09 0.45 -0.06 -0.55 8.43 8.36 1sh5B1 GLY 59 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 1sh5B1 GLY 59 HA3 -0.01 0.04 0.64 -0.51 4.01 4.17 1sh5B1 ASP 60 H 0.09 0.04 -0.38 -0.55 8.40 7.60 1sh5B1 ASP 60 HA 0.05 0.05 0.74 -0.75 4.63 4.72 1sh5B1 ASP 60 HB2 0.03 -0.03 -0.06 -0.04 2.71 2.60 1sh5B1 ASP 60 HB3 0.08 0.10 0.00 -0.04 2.70 2.84 1sh5B1 SER 61 H 0.07 0.11 0.16 -0.55 8.46 8.25 1sh5B1 SER 61 HA 0.21 0.11 0.76 -0.75 4.49 4.81 1sh5B1 SER 61 HB2 0.08 -0.02 0.11 -0.04 3.95 4.08 1sh5B1 SER 61 HB3 0.11 0.01 -0.04 -0.04 3.93 3.96 1sh5B1 LEU 62 H 0.05 0.22 0.14 -0.55 8.37 8.24 1sh5B1 LEU 62 HA 0.02 0.18 0.81 -0.75 4.35 4.61 1sh5B1 LEU 62 HB2 -0.03 -0.06 -0.08 -0.04 1.64 1.43 1sh5B1 LEU 62 HB3 -0.02 0.05 0.01 -0.04 1.64 1.64 1sh5B1 LEU 62 HG -0.19 0.03 -0.27 -0.04 1.64 1.17 1sh5B1 LEU 62 HD13 -0.29 -0.01 -0.09 -0.04 0.93 0.49 1sh5B1 LEU 62 HD23 -0.29 0.01 -0.30 -0.04 0.89 0.27 1sh5B1 PRO 63 HA 0.02 0.07 0.50 -0.51 4.44 4.52 1sh5B1 PRO 63 HB2 0.03 -0.01 -0.08 -0.04 2.28 2.18 1sh5B1 PRO 63 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 1sh5B1 PRO 63 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 1sh5B1 PRO 63 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 1sh5B1 PRO 63 HD2 0.03 0.11 0.19 -0.04 3.68 3.96 1sh5B1 PRO 63 HD3 0.04 0.18 0.17 -0.04 3.65 3.99 1sh5B1 ARG 64 H 0.02 0.25 0.20 -0.55 8.46 8.38 1sh5B1 ARG 64 HA 0.06 0.08 0.47 -0.75 4.34 4.20 1sh5B1 ARG 64 HB2 0.18 0.03 0.03 -0.04 1.90 2.09 1sh5B1 ARG 64 HB3 0.06 0.14 -0.10 -0.04 1.80 1.86 1sh5B1 ARG 64 HG2 -0.01 0.03 -0.16 -0.04 1.67 1.49 1sh5B1 ARG 64 HG3 -0.01 -0.05 -0.18 -0.04 1.67 1.39 1sh5B1 ARG 64 HD2 -0.21 -0.03 -0.10 -0.04 3.22 2.84 1sh5B1 ARG 64 HD3 -0.18 0.00 -0.08 -0.04 3.22 2.92 1sh5B1 GLU 65 H 0.08 0.17 0.14 -0.55 8.60 8.45 1sh5B1 GLU 65 HA 0.01 0.08 0.78 -0.75 4.29 4.40 1sh5B1 GLU 65 HB2 0.06 0.13 0.16 -0.04 2.09 2.40 1sh5B1 GLU 65 HB3 -0.02 -0.13 0.08 -0.04 1.99 1.88 1sh5B1 GLU 65 HG2 0.06 -0.01 -0.06 -0.04 2.34 2.29 1sh5B1 GLU 65 HG3 0.12 -0.01 0.01 -0.04 2.34 2.42 1sh5B1 LYS 66 H -0.06 0.10 0.17 -0.55 8.42 8.08 1sh5B1 LYS 66 HA 0.11 0.26 0.86 -0.75 4.32 4.80 1sh5B1 LYS 66 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.85 1sh5B1 LYS 66 HB3 -0.03 0.05 0.07 -0.04 1.79 1.85 1sh5B1 LYS 66 HG2 -0.03 0.05 -0.00 -0.04 1.46 1.44 1sh5B1 LYS 66 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.40 1sh5B1 LYS 66 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 1sh5B1 LYS 66 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1sh5B1 LYS 66 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1sh5B1 LYS 66 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 1sh5B1 GLY 67 H -0.47 -0.05 -0.05 -0.55 8.43 7.33 1sh5B1 GLY 67 HA2 -0.16 0.14 0.53 -0.51 4.01 4.00 1sh5B1 GLY 67 HA3 -1.06 -0.08 0.32 -0.51 4.01 2.69 1sh5B1 ARG 68 H 0.23 0.03 0.18 -0.55 8.46 8.34 1sh5B1 ARG 68 HA 0.10 0.26 0.57 -0.75 4.34 4.52 1sh5B1 ARG 68 HB2 0.08 -0.04 0.09 -0.04 1.90 1.98 1sh5B1 ARG 68 HB3 0.06 0.01 0.10 -0.04 1.80 1.94 1sh5B1 ARG 68 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 1sh5B1 ARG 68 HG3 0.04 0.13 -0.31 -0.04 1.67 1.50 1sh5B1 ARG 68 HD2 0.02 0.09 -0.01 -0.04 3.22 3.28 1sh5B1 ARG 68 HD3 0.03 -0.06 0.01 -0.04 3.22 3.16 1sh5B1 MET 69 H 0.39 -0.04 0.06 -0.55 8.47 8.33 1sh5B1 MET 69 HA 0.06 0.21 0.64 -0.75 4.52 4.69 1sh5B1 MET 69 HB2 -0.20 -0.08 0.10 -0.04 2.15 1.93 1sh5B1 MET 69 HB3 0.12 -0.03 0.15 -0.04 2.03 2.23 1sh5B1 MET 69 HG2 0.10 -0.03 0.01 -0.04 2.63 2.67 1sh5B1 MET 69 HG3 0.03 0.05 0.06 -0.04 2.56 2.66 1sh5B1 MET 69 HE3 0.09 0.01 0.03 -0.04 2.10 2.19 1sh5B1 ARG 70 H 0.01 0.21 0.17 -0.55 8.46 8.31 1sh5B1 ARG 70 HA -0.04 0.15 0.39 -0.75 4.34 4.09 1sh5B1 ARG 70 HB2 -0.09 0.08 0.16 -0.04 1.90 2.00 1sh5B1 ARG 70 HB3 -0.26 -0.02 0.09 -0.04 1.80 1.57 1sh5B1 ARG 70 HG2 -0.27 -0.01 -0.08 -0.04 1.67 1.27 1sh5B1 ARG 70 HG3 -0.12 -0.02 0.08 -0.04 1.67 1.56 1sh5B1 ARG 70 HD2 -0.08 0.05 0.03 -0.04 3.22 3.18 1sh5B1 ARG 70 HD3 -0.13 0.01 0.01 -0.04 3.22 3.07 1sh5B1 PHE 71 H 0.14 0.05 -0.29 -0.55 8.34 7.68 1sh5B1 PHE 71 HA -0.07 0.09 0.33 -0.75 4.62 4.22 1sh5B1 PHE 71 HB2 -0.31 -0.06 0.04 -0.04 3.15 2.77 1sh5B1 PHE 71 HB3 -0.13 0.07 -0.03 -0.04 3.06 2.93 1sh5B1 PHE 71 HD2 -0.08 -0.04 0.02 -0.04 7.28 7.13 1sh5B1 PHE 71 HE2 -0.04 0.03 0.00 -0.04 7.38 7.34 1sh5B1 PHE 71 HZ -0.03 0.04 -0.00 -0.04 7.32 7.29 1sh5B1 HIS 72 H -0.24 0.06 -0.24 -0.55 8.41 7.44 1sh5B1 HIS 72 HA 0.06 0.01 0.39 -0.75 4.63 4.33 1sh5B1 HIS 72 HB2 0.02 0.23 -0.20 -0.04 3.26 3.27 1sh5B1 HIS 72 HB3 0.02 0.05 -0.09 -0.04 3.20 3.13 1sh5B1 HIS 72 HD2 0.04 0.06 -0.04 -0.04 6.97 6.99 1sh5B1 HIS 72 HE1 0.02 0.07 0.06 -0.04 7.75 7.85 1sh5B1 LYS 73 H 0.05 0.31 -0.33 -0.55 8.42 7.89 1sh5B1 LYS 73 HA -0.04 0.20 0.43 -0.75 4.32 4.16 1sh5B1 LYS 73 HB2 -0.02 0.03 0.16 -0.04 1.87 1.99 1sh5B1 LYS 73 HB3 -0.03 0.15 0.14 -0.04 1.79 2.01 1sh5B1 LYS 73 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 1sh5B1 LYS 73 HG3 0.02 0.11 -0.09 -0.04 1.46 1.45 1sh5B1 LYS 73 HD2 -0.01 -0.10 -0.11 -0.04 1.69 1.43 1sh5B1 LYS 73 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.61 1sh5B1 LYS 73 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1sh5B1 LYS 73 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1sh5B1 LEU 74 H -0.01 0.62 -0.00 -0.55 8.37 8.43 1sh5B1 LEU 74 HA -0.02 0.01 0.34 -0.75 4.35 3.92 1sh5B1 LEU 74 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 1sh5B1 LEU 74 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1sh5B1 LEU 74 HG -0.09 0.13 0.05 -0.04 1.64 1.69 1sh5B1 LEU 74 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1sh5B1 LEU 74 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1sh5B1 GLN 75 H 0.05 0.41 -0.32 -0.55 8.47 8.06 1sh5B1 GLN 75 HA 0.04 0.02 0.51 -0.75 4.36 4.18 1sh5B1 GLN 75 HB2 0.10 0.14 0.14 -0.04 2.15 2.49 1sh5B1 GLN 75 HB3 0.07 -0.01 -0.16 -0.04 2.02 1.89 1sh5B1 GLN 75 HG2 0.09 0.02 -0.00 -0.04 2.40 2.47 1sh5B1 GLN 75 HG3 0.09 -0.02 -0.04 -0.04 2.39 2.38 1sh5B1 GLN 75 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1sh5B1 GLN 75 HE22 0.06 -0.02 -0.05 -0.04 7.69 7.65 1sh5B1 ASN 76 H 0.03 0.60 -0.02 -0.55 8.53 8.59 1sh5B1 ASN 76 HA 0.03 0.02 0.61 -0.75 4.76 4.67 1sh5B1 ASN 76 HB2 -0.06 0.20 0.18 -0.04 2.88 3.16 1sh5B1 ASN 76 HB3 -0.03 -0.08 0.00 -0.04 2.79 2.64 1sh5B1 ASN 76 HD21 0.08 -1.38 0.30 -0.04 7.03 5.99 1sh5B1 ASN 76 HD22 0.05 0.07 0.15 -0.04 7.74 7.97 1sh5B1 VAL 77 H 0.00 0.53 -0.24 -0.55 8.24 7.98 1sh5B1 VAL 77 HA 0.02 0.03 0.41 -0.75 4.13 3.83 1sh5B1 VAL 77 HB 0.00 0.06 0.13 -0.04 2.12 2.28 1sh5B1 VAL 77 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.88 1sh5B1 VAL 77 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1sh5B1 GLN 78 H 0.02 0.42 -0.23 -0.55 8.47 8.13 1sh5B1 GLN 78 HA 0.03 -0.06 0.43 -0.75 4.36 4.01 1sh5B1 GLN 78 HB2 0.02 0.11 0.21 -0.04 2.15 2.45 1sh5B1 GLN 78 HB3 0.03 0.10 0.11 -0.04 2.02 2.22 1sh5B1 GLN 78 HG2 0.02 -0.00 -0.00 -0.04 2.40 2.38 1sh5B1 GLN 78 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.32 1sh5B1 GLN 78 HE21 0.02 -0.05 0.02 -0.04 6.97 6.92 1sh5B1 GLN 78 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1sh5B1 ILE 79 H 0.04 0.71 -0.06 -0.55 8.25 8.39 1sh5B1 ILE 79 HA 0.05 -0.02 0.50 -0.75 4.18 3.95 1sh5B1 ILE 79 HB 0.04 0.13 0.20 -0.04 1.89 2.22 1sh5B1 ILE 79 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 1sh5B1 ILE 79 HG13 0.04 0.02 0.07 -0.04 1.21 1.30 1sh5B1 ILE 79 HG23 0.04 0.03 -0.06 -0.04 0.93 0.90 1sh5B1 ILE 79 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1sh5B1 ALA 80 H 0.05 0.42 -0.30 -0.55 8.40 8.02 1sh5B1 ALA 80 HA 0.08 0.07 0.44 -0.75 4.34 4.18 1sh5B1 ALA 80 HB3 0.04 0.02 0.00 -0.04 1.41 1.44 1sh5B1 LEU 81 H 0.05 0.55 0.01 -0.55 8.37 8.44 1sh5B1 LEU 81 HA 0.06 0.05 0.45 -0.75 4.35 4.15 1sh5B1 LEU 81 HB2 0.03 0.03 0.08 -0.04 1.64 1.75 1sh5B1 LEU 81 HB3 0.03 -0.03 0.03 -0.04 1.64 1.64 1sh5B1 LEU 81 HG 0.03 0.23 0.01 -0.04 1.64 1.88 1sh5B1 LEU 81 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.69 1sh5B1 LEU 81 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1sh5B1 ASP 82 H 0.07 0.61 -0.20 -0.55 8.40 8.33 1sh5B1 ASP 82 HA 0.04 -0.01 0.47 -0.75 4.63 4.38 1sh5B1 ASP 82 HB2 0.06 0.12 0.16 -0.04 2.71 3.01 1sh5B1 ASP 82 HB3 0.03 -0.02 0.01 -0.04 2.70 2.67 1sh5B1 TYR 83 H 0.19 0.56 -0.12 -0.55 8.29 8.37 1sh5B1 TYR 83 HA 0.07 0.01 0.41 -0.75 4.56 4.30 1sh5B1 TYR 83 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 1sh5B1 TYR 83 HB3 0.05 0.13 0.14 -0.04 2.98 3.26 1sh5B1 TYR 83 HD2 0.09 -0.02 -0.10 -0.04 7.15 7.08 1sh5B1 TYR 83 HE2 0.17 0.01 -0.07 -0.04 6.85 6.93 1sh5B1 LEU 84 H 0.14 0.41 -0.31 -0.55 8.37 8.06 1sh5B1 LEU 84 HA -0.10 0.07 0.31 -0.75 4.35 3.88 1sh5B1 LEU 84 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 1sh5B1 LEU 84 HB3 -0.06 -0.07 -0.10 -0.04 1.64 1.36 1sh5B1 LEU 84 HG 0.19 0.13 0.02 -0.04 1.64 1.94 1sh5B1 LEU 84 HD13 0.06 -0.04 -0.09 -0.04 0.93 0.83 1sh5B1 LEU 84 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 1sh5B1 ARG 85 H 0.00 0.42 -0.20 -0.55 8.46 8.12 1sh5B1 ARG 85 HA -0.05 0.16 0.50 -0.75 4.34 4.20 1sh5B1 ARG 85 HB2 0.01 0.04 0.23 -0.04 1.90 2.14 1sh5B1 ARG 85 HB3 0.00 -0.06 0.09 -0.04 1.80 1.79 1sh5B1 ARG 85 HG2 -0.02 0.06 0.11 -0.04 1.67 1.79 1sh5B1 ARG 85 HG3 -0.00 0.06 0.07 -0.04 1.67 1.76 1sh5B1 ARG 85 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 1sh5B1 ARG 85 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 1sh5B1 HIS 86 H 0.04 0.65 -0.09 -0.55 8.41 8.47 1sh5B1 HIS 86 HA -0.07 -0.04 0.35 -0.75 4.63 4.12 1sh5B1 HIS 86 HB2 -0.05 -0.02 0.12 -0.04 3.26 3.27 1sh5B1 HIS 86 HB3 -0.17 0.14 0.06 -0.04 3.20 3.18 1sh5B1 HIS 86 HD2 -0.07 0.03 -0.03 -0.04 6.97 6.86 1sh5B1 HIS 86 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.68 1sh5B1 ARG 87 H -0.21 0.34 -0.51 -0.55 8.46 7.53 1sh5B1 ARG 87 HA -0.21 0.09 0.75 -0.75 4.34 4.22 1sh5B1 ARG 87 HB2 -0.33 0.03 0.11 -0.04 1.90 1.67 1sh5B1 ARG 87 HB3 -0.19 -0.04 0.19 -0.04 1.80 1.72 1sh5B1 ARG 87 HG2 -0.27 -0.02 -0.01 -0.04 1.67 1.34 1sh5B1 ARG 87 HG3 -0.67 0.22 -0.02 -0.04 1.67 1.16 1sh5B1 ARG 87 HD2 -0.12 -0.03 -0.03 -0.04 3.22 3.00 1sh5B1 ARG 87 HD3 -0.13 -0.04 -0.06 -0.04 3.22 2.95 1sh5B1 GLN 88 H -0.13 0.57 -0.16 -0.55 8.47 8.20 1sh5B1 GLN 88 HA -0.08 0.03 0.32 -0.75 4.36 3.87 1sh5B1 GLN 88 HB2 -0.07 0.16 -0.17 -0.04 2.15 2.03 1sh5B1 GLN 88 HB3 -0.06 -0.10 0.16 -0.04 2.02 1.98 1sh5B1 GLN 88 HG2 -0.09 0.04 -0.01 -0.04 2.40 2.30 1sh5B1 GLN 88 HG3 -0.11 0.03 -0.20 -0.04 2.39 2.07 1sh5B1 GLN 88 HE21 -0.04 -0.06 0.00 -0.04 6.97 6.83 1sh5B1 GLN 88 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 1sh5B1 VAL 89 H -0.20 0.41 -0.30 -0.55 8.24 7.60 1sh5B1 VAL 89 HA -0.12 0.05 0.70 -0.75 4.13 4.01 1sh5B1 VAL 89 HB -0.17 -0.04 -0.16 -0.04 2.12 1.70 1sh5B1 VAL 89 HG13 -0.12 -0.04 -0.18 -0.04 0.97 0.59 1sh5B1 VAL 89 HG23 -0.67 0.04 -0.04 -0.04 0.95 0.24 1sh5B1 LYS 90 H -0.06 0.16 0.09 -0.55 8.42 8.05 1sh5B1 LYS 90 HA -0.03 0.12 0.53 -0.75 4.32 4.19 1sh5B1 LYS 90 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.83 1sh5B1 LYS 90 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 1sh5B1 LYS 90 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1sh5B1 LYS 90 HG3 -0.03 0.20 0.03 -0.04 1.46 1.62 1sh5B1 LYS 90 HD2 -0.04 0.10 0.16 -0.04 1.69 1.87 1sh5B1 LYS 90 HD3 -0.03 -0.07 0.16 -0.04 1.68 1.70 1sh5B1 LYS 90 HE2 -0.02 0.05 0.05 -0.04 2.99 3.02 1sh5B1 LYS 90 HE3 -0.04 0.00 0.05 -0.04 2.99 2.97 1sh5B1 LEU 91 H -0.02 0.33 0.12 -0.55 8.37 8.25 1sh5B1 LEU 91 HA 0.00 0.11 0.82 -0.75 4.35 4.53 1sh5B1 LEU 91 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 1sh5B1 LEU 91 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 1sh5B1 LEU 91 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 1sh5B1 LEU 91 HD13 -0.00 0.00 -0.15 -0.04 0.93 0.74 1sh5B1 LEU 91 HD23 0.00 0.02 -0.07 -0.04 0.89 0.79 1sh5B1 VAL 92 H 0.01 0.28 0.06 -0.55 8.24 8.04 1sh5B1 VAL 92 HA 0.01 0.20 0.96 -0.75 4.13 4.54 1sh5B1 VAL 92 HB 0.01 0.04 -0.16 -0.04 2.12 1.96 1sh5B1 VAL 92 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1sh5B1 VAL 92 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 1sh5B1 ASN 93 H 0.01 0.20 0.08 -0.55 8.53 8.27 1sh5B1 ASN 93 HA 0.00 0.02 0.26 -0.75 4.76 4.29 1sh5B1 ASN 93 HB2 0.01 0.18 -0.28 -0.04 2.88 2.76 1sh5B1 ASN 93 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 1sh5B1 ASN 93 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1sh5B1 ASN 93 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 1sh5B1 ILE 94 H 0.01 0.15 -0.60 -0.55 8.25 7.26 1sh5B1 ILE 94 HA 0.01 0.08 0.80 -0.75 4.18 4.31 1sh5B1 ILE 94 HB 0.02 0.00 -0.04 -0.04 1.89 1.83 1sh5B1 ILE 94 HG12 0.02 -0.06 -0.00 -0.04 1.49 1.41 1sh5B1 ILE 94 HG13 0.02 0.12 -0.30 -0.04 1.21 1.01 1sh5B1 ILE 94 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.72 1sh5B1 ILE 94 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 1sh5B1 ARG 95 H 0.00 0.11 0.06 -0.55 8.46 8.08 1sh5B1 ARG 95 HA 0.00 0.34 0.86 -0.75 4.34 4.78 1sh5B1 ARG 95 HB2 -0.00 -0.05 0.17 -0.04 1.90 1.98 1sh5B1 ARG 95 HB3 -0.00 0.12 -0.05 -0.04 1.80 1.83 1sh5B1 ARG 95 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1sh5B1 ARG 95 HG3 -0.01 -0.18 -0.04 -0.04 1.67 1.41 1sh5B1 ARG 95 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 1sh5B1 ARG 95 HD3 -0.00 0.06 -0.05 -0.04 3.22 3.19 1sh5B1 ASN 96 H -0.00 0.24 0.13 -0.55 8.53 8.36 1sh5B1 ASN 96 HA 0.00 0.14 0.23 -0.75 4.76 4.37 1sh5B1 ASN 96 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 1sh5B1 ASN 96 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 1sh5B1 ASN 96 HD21 -0.01 0.08 0.06 -0.04 7.03 7.12 1sh5B1 ASN 96 HD22 -0.01 -0.31 0.24 -0.04 7.74 7.63 1sh5B1 ASP 97 H -0.02 0.08 -0.26 -0.55 8.40 7.65 1sh5B1 ASP 97 HA -0.03 0.10 0.33 -0.75 4.63 4.27 1sh5B1 ASP 97 HB2 -0.02 -0.04 -0.05 -0.04 2.71 2.55 1sh5B1 ASP 97 HB3 -0.03 0.07 -0.08 -0.04 2.70 2.61 1sh5B1 ASP 98 H -0.01 0.13 -0.30 -0.55 8.40 7.68 1sh5B1 ASP 98 HA -0.02 0.07 0.48 -0.75 4.63 4.40 1sh5B1 ASP 98 HB2 -0.00 0.18 0.09 -0.04 2.71 2.93 1sh5B1 ASP 98 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1sh5B1 ILE 99 H -0.00 0.32 -0.27 -0.55 8.25 7.75 1sh5B1 ILE 99 HA 0.01 0.06 0.56 -0.75 4.18 4.07 1sh5B1 ILE 99 HB 0.01 0.11 0.09 -0.04 1.89 2.06 1sh5B1 ILE 99 HG12 0.02 0.02 -0.08 -0.04 1.49 1.40 1sh5B1 ILE 99 HG13 0.03 0.05 -0.07 -0.04 1.21 1.18 1sh5B1 ILE 99 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1sh5B1 ILE 99 HD13 0.03 -0.01 -0.23 -0.04 0.88 0.64 1sh5B1 ALA 100 H -0.01 0.46 0.06 -0.55 8.40 8.36 1sh5B1 ALA 100 HA -0.01 0.30 0.50 -0.75 4.34 4.38 1sh5B1 ALA 100 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.37 1sh5B1 ASP 101 H -0.02 0.27 -0.48 -0.55 8.40 7.63 1sh5B1 ASP 101 HA -0.02 0.10 0.58 -0.75 4.63 4.55 1sh5B1 ASP 101 HB2 -0.02 0.03 0.10 -0.04 2.71 2.77 1sh5B1 ASP 101 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.67 1sh5B1 GLY 102 H -0.00 0.26 -0.31 -0.55 8.43 7.84 1sh5B1 GLY 102 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1sh5B1 GLY 102 HA3 0.01 0.15 0.56 -0.51 4.01 4.22 1sh5B1 ASN 103 H -0.04 0.48 0.08 -0.55 8.53 8.50 1sh5B1 ASN 103 HA -0.11 0.11 0.36 -0.75 4.76 4.37 1sh5B1 ASN 103 HB2 -0.04 0.08 0.17 -0.04 2.88 3.04 1sh5B1 ASN 103 HB3 -0.05 -0.08 0.14 -0.04 2.79 2.76 1sh5B1 ASN 103 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 1sh5B1 ASN 103 HD22 -0.04 0.05 0.04 -0.04 7.74 7.76 1sh5B1 PRO 104 HA -1.44 0.10 0.33 -0.51 4.44 2.92 1sh5B1 PRO 104 HB2 -0.26 -0.04 0.10 -0.04 2.28 2.04 1sh5B1 PRO 104 HB3 -0.85 0.03 0.09 -0.04 2.02 1.25 1sh5B1 PRO 104 HG2 -0.17 0.02 0.14 -0.04 2.03 1.98 1sh5B1 PRO 104 HG3 -0.36 0.12 0.15 -0.04 2.03 1.90 1sh5B1 PRO 104 HD2 -0.16 0.01 0.26 -0.04 3.68 3.76 1sh5B1 PRO 104 HD3 -0.20 0.41 0.34 -0.04 3.65 4.15 1sh5B1 LYS 105 H -0.13 0.18 0.01 -0.55 8.42 7.92 1sh5B1 LYS 105 HA -0.02 0.06 0.44 -0.75 4.32 4.04 1sh5B1 LYS 105 HB2 -0.04 0.02 0.11 -0.04 1.87 1.92 1sh5B1 LYS 105 HB3 -0.04 0.01 0.10 -0.04 1.79 1.81 1sh5B1 LYS 105 HG2 -0.00 0.01 -0.25 -0.04 1.46 1.18 1sh5B1 LYS 105 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 1sh5B1 LYS 105 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 1sh5B1 LYS 105 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1sh5B1 LYS 105 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1sh5B1 LYS 105 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 1sh5B1 LEU 106 H -0.05 0.11 -0.31 -0.55 8.37 7.58 1sh5B1 LEU 106 HA 0.03 0.11 0.51 -0.75 4.35 4.24 1sh5B1 LEU 106 HB2 -0.01 0.03 0.00 -0.04 1.64 1.62 1sh5B1 LEU 106 HB3 0.01 0.01 0.02 -0.04 1.64 1.65 1sh5B1 LEU 106 HG -0.01 -0.11 -0.04 -0.04 1.64 1.44 1sh5B1 LEU 106 HD13 -0.01 0.00 0.06 -0.04 0.93 0.94 1sh5B1 LEU 106 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1sh5B1 THR 107 H -0.02 0.49 -0.21 -0.55 8.28 7.99 1sh5B1 THR 107 HA 0.08 0.06 0.58 -0.75 4.39 4.36 1sh5B1 THR 107 HB 0.09 0.06 0.06 -0.04 4.32 4.49 1sh5B1 THR 107 HG23 0.22 -0.00 -0.13 -0.04 1.22 1.27 1sh5B1 LEU 108 H 0.14 0.60 -0.04 -0.55 8.37 8.52 1sh5B1 LEU 108 HA 0.37 0.03 0.51 -0.75 4.35 4.51 1sh5B1 LEU 108 HB2 0.11 0.11 0.14 -0.04 1.64 1.96 1sh5B1 LEU 108 HB3 0.18 -0.05 -0.03 -0.04 1.64 1.70 1sh5B1 LEU 108 HG 0.29 0.14 0.05 -0.04 1.64 2.07 1sh5B1 LEU 108 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1sh5B1 LEU 108 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1sh5B1 GLY 109 H 0.11 0.38 -0.28 -0.55 8.43 8.09 1sh5B1 GLY 109 HA2 0.20 -0.01 0.37 -0.51 4.01 4.06 1sh5B1 GLY 109 HA3 0.11 0.08 0.30 -0.51 4.01 3.99 1sh5B1 LEU 110 H 0.10 0.44 -0.24 -0.55 8.37 8.13 1sh5B1 LEU 110 HA 0.05 0.03 0.30 -0.75 4.35 3.98 1sh5B1 LEU 110 HB2 0.06 0.13 0.17 -0.04 1.64 1.97 1sh5B1 LEU 110 HB3 0.08 0.05 0.10 -0.04 1.64 1.83 1sh5B1 LEU 110 HG 0.04 -0.04 -0.03 -0.04 1.64 1.57 1sh5B1 LEU 110 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1sh5B1 LEU 110 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 1sh5B1 ILE 111 H 0.11 0.51 -0.08 -0.55 8.25 8.24 1sh5B1 ILE 111 HA -0.03 0.05 0.48 -0.75 4.18 3.93 1sh5B1 ILE 111 HB 0.08 0.04 0.11 -0.04 1.89 2.09 1sh5B1 ILE 111 HG12 0.14 0.19 0.06 -0.04 1.49 1.85 1sh5B1 ILE 111 HG13 0.17 -0.05 -0.03 -0.04 1.21 1.26 1sh5B1 ILE 111 HG23 -0.36 -0.00 -0.07 -0.04 0.93 0.45 1sh5B1 ILE 111 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 1sh5B1 TRP 112 H 0.16 0.63 -0.16 -0.55 7.97 8.06 1sh5B1 TRP 112 HA -0.56 -0.01 0.48 -0.75 4.62 3.77 1sh5B1 TRP 112 HB2 0.09 -0.04 0.09 -0.04 3.23 3.33 1sh5B1 TRP 112 HB3 -0.01 0.13 0.13 -0.04 3.23 3.43 1sh5B1 TRP 112 HD1 -0.01 0.05 -0.07 -0.04 7.22 7.14 1sh5B1 TRP 112 HE1 -0.03 -0.00 -0.04 -0.04 10.20 10.09 1sh5B1 TRP 112 HE3 -0.23 0.03 0.02 -0.04 7.59 7.37 1sh5B1 TRP 112 HZ2 -0.07 -0.02 -0.03 -0.04 7.44 7.28 1sh5B1 TRP 112 HZ3 -0.13 0.10 -0.01 -0.04 7.13 7.04 1sh5B1 TRP 112 HH2 -0.15 0.01 -0.05 -0.04 7.19 6.96 1sh5B1 THR 113 H 0.02 0.51 -0.24 -0.55 8.28 8.03 1sh5B1 THR 113 HA -0.30 -0.04 0.44 -0.75 4.39 3.74 1sh5B1 THR 113 HB -0.02 0.18 0.22 -0.04 4.32 4.66 1sh5B1 THR 113 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 1sh5B1 ILE 114 H -0.10 0.44 -0.16 -0.55 8.25 7.87 1sh5B1 ILE 114 HA 0.14 0.05 0.36 -0.75 4.18 3.98 1sh5B1 ILE 114 HB -0.02 0.08 0.20 -0.04 1.89 2.10 1sh5B1 ILE 114 HG12 0.16 0.01 -0.02 -0.04 1.49 1.59 1sh5B1 ILE 114 HG13 0.04 0.13 0.04 -0.04 1.21 1.38 1sh5B1 ILE 114 HG23 0.25 0.00 -0.10 -0.04 0.93 1.05 1sh5B1 ILE 114 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.83 1sh5B1 ILE 115 H -0.48 0.52 -0.09 -0.55 8.25 7.64 1sh5B1 ILE 115 HA -0.48 0.07 0.31 -0.75 4.18 3.33 1sh5B1 ILE 115 HB -0.81 0.06 0.18 -0.04 1.89 1.28 1sh5B1 ILE 115 HG12 -3.18 0.03 -0.02 -0.04 1.49 -1.72 1sh5B1 ILE 115 HG13 -1.28 0.11 0.04 -0.04 1.21 0.03 1sh5B1 ILE 115 HG23 -0.61 -0.02 -0.12 -0.04 0.93 0.14 1sh5B1 ILE 115 HD13 -1.14 -0.04 -0.08 -0.04 0.88 -0.42 1sh5B1 LEU 116 H -0.78 0.65 -0.14 -0.55 8.37 7.56 1sh5B1 LEU 116 HA -0.59 -0.08 0.44 -0.75 4.35 3.36 1sh5B1 LEU 116 HB2 -1.42 0.05 0.14 -0.04 1.64 0.36 1sh5B1 LEU 116 HB3 -0.54 0.14 0.19 -0.04 1.64 1.40 1sh5B1 LEU 116 HG -0.29 0.04 -0.02 -0.04 1.64 1.32 1sh5B1 LEU 116 HD13 -0.39 -0.04 0.00 -0.04 0.93 0.47 1sh5B1 LEU 116 HD23 -0.30 -0.01 0.01 -0.04 0.89 0.54 1sh5B1 HIS 117 H -0.18 0.59 -0.06 -0.55 8.41 8.22 1sh5B1 HIS 117 HA -0.26 -0.01 0.26 -0.75 4.63 3.86 1sh5B1 HIS 117 HB2 -0.25 -0.06 0.11 -0.04 3.26 3.03 1sh5B1 HIS 117 HB3 -0.30 0.05 0.14 -0.04 3.20 3.05 1sh5B1 HIS 117 HD2 -2.03 0.03 -0.26 -0.04 6.97 4.66 1sh5B1 HIS 117 HE1 -0.22 0.11 -0.00 -0.04 7.75 7.60 1sh5B1 PHE 118 H 0.10 0.52 -0.05 -0.55 8.34 8.36 1sh5B1 PHE 118 HA -0.07 0.16 0.65 -0.75 4.62 4.62 1sh5B1 PHE 118 HB2 0.11 0.01 0.06 -0.04 3.15 3.29 1sh5B1 PHE 118 HB3 0.05 0.05 0.07 -0.04 3.06 3.18 1sh5B1 PHE 118 HD2 0.09 0.13 0.04 -0.04 7.28 7.50 1sh5B1 PHE 118 HE2 0.12 -0.03 -0.07 -0.04 7.38 7.36 1sh5B1 PHE 118 HZ 0.23 -0.03 -0.06 -0.04 7.32 7.42 1sh5B1 GLN 119 H -0.03 0.45 0.01 -0.55 8.47 8.35 1sh5B1 GLN 119 HA 0.08 0.26 1.01 -0.75 4.36 4.95 1sh5B1 GLN 119 HB2 0.32 -0.03 -0.07 -0.04 2.15 2.34 1sh5B1 GLN 119 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1sh5B1 GLN 119 HG2 0.04 -0.06 -0.24 -0.04 2.40 2.10 1sh5B1 GLN 119 HG3 0.14 0.08 0.01 -0.04 2.39 2.57 1sh5B1 GLN 119 HE21 0.27 0.02 -0.04 -0.04 6.97 7.18 1sh5B1 GLN 119 HE22 0.06 -0.09 -0.18 -0.04 7.69 7.44 1sh5B1 ILE 120 H -0.20 0.36 0.24 -0.55 8.25 8.11 1sh5B1 ILE 120 HA -0.17 0.14 0.40 -0.75 4.18 3.80 1sh5B1 ILE 120 HB -0.30 0.02 0.14 -0.04 1.89 1.71 1sh5B1 ILE 120 HG12 -0.17 0.04 -0.11 -0.04 1.49 1.20 1sh5B1 ILE 120 HG13 -0.26 0.10 -0.12 -0.04 1.21 0.89 1sh5B1 ILE 120 HG23 -0.16 -0.04 -0.10 -0.04 0.93 0.58 1sh5B1 ILE 120 HD13 -0.35 -0.05 -0.15 -0.04 0.88 0.29 1sh5B1 SER 121 H -0.20 0.41 -0.01 -0.55 8.46 8.11 1sh5B1 SER 121 HA -0.15 -0.06 0.29 -0.75 4.49 3.81 1sh5B1 SER 121 HB2 -0.16 -0.08 0.13 -0.04 3.95 3.80 1sh5B1 SER 121 HB3 -0.21 -0.02 0.04 -0.04 3.93 3.71 1sh5B1 ASP 122 H -0.13 0.15 -0.50 -0.55 8.40 7.37 1sh5B1 ASP 122 HA -0.09 0.11 0.64 -0.75 4.63 4.54 1sh5B1 ASP 122 HB2 -0.05 0.09 -0.06 -0.04 2.71 2.65 1sh5B1 ASP 122 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1sh5B1 ILE 123 H -0.17 0.23 -0.28 -0.55 8.25 7.48 1sh5B1 ILE 123 HA -0.25 0.04 0.25 -0.75 4.18 3.46 1sh5B1 ILE 123 HB -0.25 -0.03 0.07 -0.04 1.89 1.64 1sh5B1 ILE 123 HG12 -1.25 0.01 0.01 -0.04 1.49 0.22 1sh5B1 ILE 123 HG13 -0.36 0.07 0.07 -0.04 1.21 0.94 1sh5B1 ILE 123 HG23 -0.53 -0.04 -0.26 -0.04 0.93 0.06 1sh5B1 ILE 123 HD13 -0.35 -0.04 0.06 -0.04 0.88 0.50 1sh5B1 GLN 124 H 0.03 0.24 0.12 -0.55 8.47 8.31 1sh5B1 GLN 124 HA 0.02 0.04 0.71 -0.75 4.36 4.38 1sh5B1 GLN 124 HB2 0.07 0.07 0.06 -0.04 2.15 2.31 1sh5B1 GLN 124 HB3 0.06 -0.06 -0.02 -0.04 2.02 1.96 1sh5B1 GLN 124 HG2 0.02 -0.09 -0.00 -0.04 2.40 2.29 1sh5B1 GLN 124 HG3 0.00 0.17 -0.06 -0.04 2.39 2.46 1sh5B1 GLN 124 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1sh5B1 GLN 124 HE22 -0.02 0.09 -0.15 -0.04 7.69 7.56 1sh5B1 VAL 125 H 0.07 0.21 0.10 -0.55 8.24 8.06 1sh5B1 VAL 125 HA 0.22 0.18 0.84 -0.75 4.13 4.62 1sh5B1 VAL 125 HB 0.14 -0.07 -0.09 -0.04 2.12 2.06 1sh5B1 VAL 125 HG13 0.32 0.04 -0.06 -0.04 0.97 1.23 1sh5B1 VAL 125 HG23 0.14 0.07 -0.26 -0.04 0.95 0.86 1sh5B1 SER 126 H 0.15 0.19 0.11 -0.55 8.46 8.36 1sh5B1 SER 126 HA 0.07 0.02 0.60 -0.75 4.49 4.43 1sh5B1 SER 126 HB2 0.06 -0.01 0.06 -0.04 3.95 4.02 1sh5B1 SER 126 HB3 0.07 0.04 0.11 -0.04 3.93 4.11 1sh5B1 GLY 127 H 0.05 0.12 0.20 -0.55 8.43 8.25 1sh5B1 GLY 127 HA2 0.04 -0.00 0.29 -0.51 4.01 3.82 1sh5B1 GLY 127 HA3 0.05 0.15 0.69 -0.51 4.01 4.39 1sh5B1 GLN 128 H 0.05 0.19 0.06 -0.55 8.47 8.22 1sh5B1 GLN 128 HA 0.05 -0.02 0.39 -0.75 4.36 4.02 1sh5B1 GLN 128 HB2 0.04 -0.04 0.20 -0.04 2.15 2.31 1sh5B1 GLN 128 HB3 0.03 0.02 -0.10 -0.04 2.02 1.92 1sh5B1 GLN 128 HG2 0.03 0.04 0.05 -0.04 2.40 2.48 1sh5B1 GLN 128 HG3 0.05 0.01 0.14 -0.04 2.39 2.55 1sh5B1 GLN 128 HE21 0.03 0.04 -0.00 -0.04 6.97 7.00 1sh5B1 GLN 128 HE22 0.05 0.14 -0.02 -0.04 7.69 7.82 1sh5B1 SER 129 H 0.03 0.11 0.21 -0.55 8.46 8.26 1sh5B1 SER 129 HA 0.02 0.18 0.74 -0.75 4.49 4.68 1sh5B1 SER 129 HB2 0.02 -0.09 -0.00 -0.04 3.95 3.84 1sh5B1 SER 129 HB3 0.02 -0.07 0.16 -0.04 3.93 3.99 1sh5B1 GLU 130 H 0.01 0.10 0.16 -0.55 8.60 8.32 1sh5B1 GLU 130 HA 0.01 0.24 0.34 -0.75 4.29 4.12 1sh5B1 GLU 130 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 1sh5B1 GLU 130 HB3 0.00 0.08 0.07 -0.04 1.99 2.10 1sh5B1 GLU 130 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1sh5B1 GLU 130 HG3 0.01 0.07 -0.09 -0.04 2.34 2.29 1sh5B1 ASP 131 H 0.01 -0.06 -0.01 -0.55 8.40 7.80 1sh5B1 ASP 131 HA 0.01 0.21 0.68 -0.75 4.63 4.78 1sh5B1 ASP 131 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 1sh5B1 ASP 131 HB3 0.01 0.02 0.06 -0.04 2.70 2.74 1sh5B1 MET 132 H 0.02 0.14 -0.61 -0.55 8.47 7.47 1sh5B1 MET 132 HA 0.03 -0.06 0.54 -0.75 4.52 4.27 1sh5B1 MET 132 HB2 0.02 0.28 0.05 -0.04 2.15 2.47 1sh5B1 MET 132 HB3 0.03 0.05 -0.08 -0.04 2.03 1.99 1sh5B1 MET 132 HG2 0.04 -0.03 -0.01 -0.04 2.63 2.58 1sh5B1 MET 132 HG3 0.03 -0.12 -0.03 -0.04 2.56 2.40 1sh5B1 MET 132 HE3 0.04 0.05 0.03 -0.04 2.10 2.18 1sh5B1 THR 133 H 0.03 0.04 0.19 -0.55 8.28 8.00 1sh5B1 THR 133 HA 0.01 0.18 0.54 -0.75 4.39 4.36 1sh5B1 THR 133 HB 0.04 0.01 0.21 -0.04 4.32 4.55 1sh5B1 THR 133 HG23 0.06 -0.08 -0.06 -0.04 1.22 1.10 1sh5B1 ALA 134 H -0.02 0.21 0.15 -0.55 8.40 8.20 1sh5B1 ALA 134 HA -0.05 0.22 0.39 -0.75 4.34 4.15 1sh5B1 ALA 134 HB3 -0.08 0.06 0.04 -0.04 1.41 1.39 1sh5B1 LYS 135 H 0.04 0.09 -0.11 -0.55 8.42 7.89 1sh5B1 LYS 135 HA 0.08 0.12 0.40 -0.75 4.32 4.16 1sh5B1 LYS 135 HB2 0.11 0.03 0.07 -0.04 1.87 2.04 1sh5B1 LYS 135 HB3 0.12 -0.03 -0.00 -0.04 1.79 1.84 1sh5B1 LYS 135 HG2 0.31 0.01 -0.21 -0.04 1.46 1.54 1sh5B1 LYS 135 HG3 0.17 0.01 -0.00 -0.04 1.46 1.60 1sh5B1 LYS 135 HD2 0.14 0.00 -0.03 -0.04 1.69 1.76 1sh5B1 LYS 135 HD3 0.14 0.02 -0.03 -0.04 1.68 1.76 1sh5B1 LYS 135 HE2 0.19 0.03 -0.06 -0.04 2.99 3.11 1sh5B1 LYS 135 HE3 0.31 -0.05 -0.05 -0.04 2.99 3.17 1sh5B1 GLU 136 H 0.09 0.08 -0.43 -0.55 8.60 7.79 1sh5B1 GLU 136 HA 0.13 0.05 0.42 -0.75 4.29 4.13 1sh5B1 GLU 136 HB2 0.06 0.06 0.16 -0.04 2.09 2.32 1sh5B1 GLU 136 HB3 0.06 0.04 0.02 -0.04 1.99 2.07 1sh5B1 GLU 136 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 1sh5B1 GLU 136 HG3 0.08 -0.08 0.01 -0.04 2.34 2.31 1sh5B1 LYS 137 H 0.06 0.51 -0.19 -0.55 8.42 8.24 1sh5B1 LYS 137 HA 0.08 0.01 0.29 -0.75 4.32 3.96 1sh5B1 LYS 137 HB2 -0.02 0.14 0.06 -0.04 1.87 2.01 1sh5B1 LYS 137 HB3 -0.00 -0.03 -0.17 -0.04 1.79 1.55 1sh5B1 LYS 137 HG2 0.03 -0.08 -0.05 -0.04 1.46 1.32 1sh5B1 LYS 137 HG3 0.02 0.04 -0.17 -0.04 1.46 1.31 1sh5B1 LYS 137 HD2 -0.04 0.10 -0.11 -0.04 1.69 1.59 1sh5B1 LYS 137 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 1sh5B1 LYS 137 HE2 0.00 -0.01 -0.17 -0.04 2.99 2.77 1sh5B1 LYS 137 HE3 -0.02 -0.07 -0.20 -0.04 2.99 2.65 1sh5B1 LEU 138 H 0.09 0.48 -0.20 -0.55 8.37 8.20 1sh5B1 LEU 138 HA 0.14 0.10 0.53 -0.75 4.35 4.37 1sh5B1 LEU 138 HB2 -0.06 0.10 0.07 -0.04 1.64 1.72 1sh5B1 LEU 138 HB3 0.22 -0.00 0.06 -0.04 1.64 1.87 1sh5B1 LEU 138 HG 0.40 -0.07 -0.13 -0.04 1.64 1.80 1sh5B1 LEU 138 HD13 -0.25 0.02 -0.04 -0.04 0.93 0.63 1sh5B1 LEU 138 HD23 -0.22 -0.03 -0.07 -0.04 0.89 0.53 1sh5B1 LEU 139 H 0.31 0.43 -0.28 -0.55 8.37 8.28 1sh5B1 LEU 139 HA 0.12 0.00 0.28 -0.75 4.35 4.00 1sh5B1 LEU 139 HB2 0.05 -0.01 0.02 -0.04 1.64 1.67 1sh5B1 LEU 139 HB3 0.10 0.10 0.11 -0.04 1.64 1.91 1sh5B1 LEU 139 HG -0.03 0.05 -0.21 -0.04 1.64 1.40 1sh5B1 LEU 139 HD13 -0.44 -0.04 -0.28 -0.04 0.93 0.12 1sh5B1 LEU 139 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 1sh5B1 LEU 140 H 0.16 0.51 -0.22 -0.55 8.37 8.27 1sh5B1 LEU 140 HA 0.08 -0.00 0.34 -0.75 4.35 4.01 1sh5B1 LEU 140 HB2 0.09 -0.02 0.07 -0.04 1.64 1.73 1sh5B1 LEU 140 HB3 0.14 0.10 0.11 -0.04 1.64 1.95 1sh5B1 LEU 140 HG 0.11 0.04 -0.19 -0.04 1.64 1.56 1sh5B1 LEU 140 HD13 0.05 -0.03 0.01 -0.04 0.93 0.93 1sh5B1 LEU 140 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 1sh5B1 TRP 141 H 0.37 0.57 -0.21 -0.55 7.97 8.15 1sh5B1 TRP 141 HA 0.11 0.00 0.32 -0.75 4.62 4.30 1sh5B1 TRP 141 HB2 0.10 0.03 0.08 -0.04 3.23 3.40 1sh5B1 TRP 141 HB3 0.13 0.08 0.14 -0.04 3.23 3.54 1sh5B1 TRP 141 HD1 0.22 -0.04 0.04 -0.04 7.22 7.40 1sh5B1 TRP 141 HE1 0.18 0.07 0.01 -0.04 10.20 10.42 1sh5B1 TRP 141 HE3 0.25 0.02 -0.12 -0.04 7.59 7.69 1sh5B1 TRP 141 HZ2 0.09 0.11 -0.03 -0.04 7.44 7.57 1sh5B1 TRP 141 HZ3 0.26 -0.06 -0.08 -0.04 7.13 7.21 1sh5B1 TRP 141 HH2 0.14 0.02 -0.19 -0.04 7.19 7.12 1sh5B1 SER 142 H 0.45 0.51 -0.29 -0.55 8.46 8.58 1sh5B1 SER 142 HA -0.03 0.02 0.30 -0.75 4.49 4.03 1sh5B1 SER 142 HB2 0.27 0.13 0.12 -0.04 3.95 4.43 1sh5B1 SER 142 HB3 0.34 -0.12 -0.05 -0.04 3.93 4.06 1sh5B1 GLN 143 H 0.06 0.64 -0.12 -0.55 8.47 8.50 1sh5B1 GLN 143 HA -0.07 -0.08 0.34 -0.75 4.36 3.80 1sh5B1 GLN 143 HB2 0.02 0.12 0.20 -0.04 2.15 2.44 1sh5B1 GLN 143 HB3 -0.02 -0.06 0.04 -0.04 2.02 1.94 1sh5B1 GLN 143 HG2 -0.05 -0.08 0.10 -0.04 2.40 2.32 1sh5B1 GLN 143 HG3 -0.02 0.13 0.05 -0.04 2.39 2.52 1sh5B1 GLN 143 HE21 -0.02 -0.11 -0.01 -0.04 6.97 6.79 1sh5B1 GLN 143 HE22 -0.05 0.49 0.14 -0.04 7.69 8.23 1sh5B1 ARG 144 H -0.03 0.62 -0.09 -0.55 8.46 8.41 1sh5B1 ARG 144 HA -0.03 -0.04 0.41 -0.75 4.34 3.92 1sh5B1 ARG 144 HB2 -0.09 0.17 0.14 -0.04 1.90 2.07 1sh5B1 ARG 144 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.65 1sh5B1 ARG 144 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 1sh5B1 ARG 144 HG3 0.05 0.13 -0.01 -0.04 1.67 1.79 1sh5B1 ARG 144 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1sh5B1 ARG 144 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.15 1sh5B1 MET 145 H -0.32 0.62 -0.11 -0.55 8.47 8.11 1sh5B1 MET 145 HA -0.18 0.03 0.46 -0.75 4.52 4.08 1sh5B1 MET 145 HB2 -0.46 0.07 0.08 -0.04 2.15 1.80 1sh5B1 MET 145 HB3 -0.31 -0.06 0.00 -0.04 2.03 1.63 1sh5B1 MET 145 HG2 -1.27 0.21 0.06 -0.04 2.63 1.59 1sh5B1 MET 145 HG3 -1.71 -0.07 -0.04 -0.04 2.56 0.70 1sh5B1 MET 145 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1sh5B1 VAL 146 H -0.10 0.41 -0.33 -0.55 8.24 7.67 1sh5B1 VAL 146 HA 0.07 0.16 0.84 -0.75 4.13 4.45 1sh5B1 VAL 146 HB -0.15 -0.11 0.04 -0.04 2.12 1.85 1sh5B1 VAL 146 HG13 -0.24 0.01 -0.20 -0.04 0.97 0.50 1sh5B1 VAL 146 HG23 -0.14 0.04 -0.15 -0.04 0.95 0.65 1sh5B1 GLU 147 H 0.02 0.36 -0.31 -0.55 8.60 8.13 1sh5B1 GLU 147 HA 0.02 0.05 0.43 -0.75 4.29 4.03 1sh5B1 GLU 147 HB2 -0.00 0.23 0.21 -0.04 2.09 2.48 1sh5B1 GLU 147 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1sh5B1 GLU 147 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 1sh5B1 GLU 147 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 1sh5B1 GLY 148 H 0.03 0.15 -0.17 -0.55 8.43 7.90 1sh5B1 GLY 148 HA2 -0.07 0.00 0.27 -0.51 4.01 3.70 1sh5B1 GLY 148 HA3 -0.21 -0.03 0.28 -0.51 4.01 3.54 1sh5B1 TYR 149 H 0.18 0.54 -0.51 -0.55 8.29 7.95 1sh5B1 TYR 149 HA 0.03 0.02 0.26 -0.75 4.56 4.11 1sh5B1 TYR 149 HB2 -0.01 0.18 0.02 -0.04 3.06 3.21 1sh5B1 TYR 149 HB3 0.07 -0.15 -0.12 -0.04 2.98 2.74 1sh5B1 TYR 149 HD2 0.00 -0.01 -0.14 -0.04 7.15 6.97 1sh5B1 TYR 149 HE2 -0.03 0.08 -0.01 -0.04 6.85 6.84 1sh5B1 GLN 150 H 0.12 0.06 0.15 -0.55 8.47 8.24 1sh5B1 GLN 150 HA -0.00 0.12 0.07 -0.75 4.36 3.80 1sh5B1 GLN 150 HB2 -0.09 0.01 0.04 -0.04 2.15 2.07 1sh5B1 GLN 150 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 1sh5B1 GLN 150 HG2 -0.14 0.04 0.11 -0.04 2.40 2.36 1sh5B1 GLN 150 HG3 -0.12 -0.11 0.16 -0.04 2.39 2.28 1sh5B1 GLN 150 HE21 -0.25 -0.00 0.02 -0.04 6.97 6.70 1sh5B1 GLN 150 HE22 -0.17 0.02 0.03 -0.04 7.69 7.53 1sh5B1 GLY 151 H 0.11 0.03 0.06 -0.55 8.43 8.09 1sh5B1 GLY 151 HA2 0.01 0.06 0.18 -0.51 4.01 3.76 1sh5B1 GLY 151 HA3 0.08 -0.05 0.35 -0.51 4.01 3.88 1sh5B1 LEU 152 H 0.04 0.61 -0.39 -0.55 8.37 8.08 1sh5B1 LEU 152 HA -0.06 -0.02 0.01 -0.75 4.35 3.53 1sh5B1 LEU 152 HB2 -0.01 0.24 -0.06 -0.04 1.64 1.77 1sh5B1 LEU 152 HB3 -0.14 -0.07 -0.21 -0.04 1.64 1.19 1sh5B1 LEU 152 HG 0.12 -0.05 -0.31 -0.04 1.64 1.36 1sh5B1 LEU 152 HD13 -0.20 -0.00 -0.20 -0.04 0.93 0.48 1sh5B1 LEU 152 HD23 -0.01 -0.04 -0.26 -0.04 0.89 0.54 1sh5B1 ARG 153 H -0.12 0.16 0.20 -0.55 8.46 8.15 1sh5B1 ARG 153 HA -0.10 0.24 0.76 -0.75 4.34 4.48 1sh5B1 ARG 153 HB2 -0.06 0.08 -0.12 -0.04 1.90 1.76 1sh5B1 ARG 153 HB3 -0.09 -0.11 0.01 -0.04 1.80 1.58 1sh5B1 ARG 153 HG2 -0.07 -0.07 -0.15 -0.04 1.67 1.34 1sh5B1 ARG 153 HG3 -0.06 0.11 0.07 -0.04 1.67 1.75 1sh5B1 ARG 153 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1sh5B1 ARG 153 HD3 -0.03 0.08 -0.04 -0.04 3.22 3.18 1sh5B1 CYS 154 H -0.14 0.30 0.03 -0.55 8.50 8.15 1sh5B1 CYS 154 HA -0.35 0.06 0.88 -0.75 4.58 4.42 1sh5B1 CYS 154 HB2 -0.34 0.06 -0.13 -0.04 2.97 2.51 1sh5B1 CYS 154 HB3 -0.15 0.06 0.06 -0.04 2.97 2.90 1sh5B1 ASP 155 H -0.15 0.09 0.01 -0.55 8.40 7.81 1sh5B1 ASP 155 HA -0.06 0.21 0.63 -0.75 4.63 4.66 1sh5B1 ASP 155 HB2 -0.05 -0.09 0.03 -0.04 2.71 2.56 1sh5B1 ASP 155 HB3 -0.03 0.01 0.03 -0.04 2.70 2.67 1sh5B1 ASN 156 H -0.07 0.20 0.07 -0.55 8.53 8.19 1sh5B1 ASN 156 HA -0.07 0.22 0.62 -0.75 4.76 4.78 1sh5B1 ASN 156 HB2 0.08 -0.07 0.10 -0.04 2.88 2.95 1sh5B1 ASN 156 HB3 0.02 0.25 -0.28 -0.04 2.79 2.74 1sh5B1 ASN 156 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1sh5B1 ASN 156 HD22 0.02 0.19 -0.09 -0.04 7.74 7.81 1sh5B1 PHE 157 H 0.21 0.18 0.04 -0.55 8.34 8.22 1sh5B1 PHE 157 HA 0.26 0.25 0.73 -0.75 4.62 5.10 1sh5B1 PHE 157 HB2 0.04 -0.04 0.09 -0.04 3.15 3.20 1sh5B1 PHE 157 HB3 -0.08 0.03 0.19 -0.04 3.06 3.16 1sh5B1 PHE 157 HD2 -0.17 -0.02 -0.08 -0.04 7.28 6.96 1sh5B1 PHE 157 HE2 0.11 0.12 -0.10 -0.04 7.38 7.47 1sh5B1 PHE 157 HZ 0.16 -0.00 -0.44 -0.04 7.32 7.00 1sh5B1 THR 158 H 0.28 -0.06 -0.37 -0.55 8.28 7.58 1sh5B1 THR 158 HA 0.17 0.25 0.63 -0.75 4.39 4.69 1sh5B1 THR 158 HB 0.08 0.14 0.12 -0.04 4.32 4.62 1sh5B1 THR 158 HG23 0.07 0.00 -0.13 -0.04 1.22 1.12 1sh5B1 THR 159 H 0.10 0.14 0.15 -0.55 8.28 8.12 1sh5B1 THR 159 HA 0.08 0.21 0.26 -0.75 4.39 4.18 1sh5B1 THR 159 HB 0.02 0.06 0.09 -0.04 4.32 4.45 1sh5B1 THR 159 HG23 0.04 0.08 0.17 -0.04 1.22 1.46 1sh5B1 SER 160 H 0.08 -0.06 -0.27 -0.55 8.46 7.66 1sh5B1 SER 160 HA -0.14 0.14 0.49 -0.75 4.49 4.22 1sh5B1 SER 160 HB2 -0.24 0.12 0.04 -0.04 3.95 3.83 1sh5B1 SER 160 HB3 -0.49 0.21 0.19 -0.04 3.93 3.80 1sh5B1 TRP 161 H 0.31 0.48 -0.38 -0.55 7.97 7.84 1sh5B1 TRP 161 HA -0.18 0.06 0.55 -0.75 4.62 4.29 1sh5B1 TRP 161 HB2 0.04 0.16 -0.05 -0.04 3.23 3.34 1sh5B1 TRP 161 HB3 -0.22 -0.03 0.03 -0.04 3.23 2.97 1sh5B1 TRP 161 HD1 0.02 -0.18 -0.29 -0.04 7.22 6.73 1sh5B1 TRP 161 HE1 -0.17 0.30 0.16 -0.04 10.20 10.45 1sh5B1 TRP 161 HE3 -1.64 -0.09 -0.10 -0.04 7.59 5.73 1sh5B1 TRP 161 HZ2 0.06 0.04 -0.11 -0.04 7.44 7.39 1sh5B1 TRP 161 HZ3 -0.25 0.04 -0.23 -0.04 7.13 6.65 1sh5B1 TRP 161 HH2 0.15 0.10 -0.11 -0.04 7.19 7.28 1sh5B1 ARG 162 H 0.10 0.39 -0.19 -0.55 8.46 8.21 1sh5B1 ARG 162 HA 0.17 0.17 0.11 -0.75 4.34 4.04 1sh5B1 ARG 162 HB2 0.09 0.14 0.14 -0.04 1.90 2.23 1sh5B1 ARG 162 HB3 0.06 0.13 0.16 -0.04 1.80 2.11 1sh5B1 ARG 162 HG2 0.04 -0.04 -0.37 -0.04 1.67 1.25 1sh5B1 ARG 162 HG3 0.06 -0.13 -0.03 -0.04 1.67 1.53 1sh5B1 ARG 162 HD2 0.04 0.10 0.00 -0.04 3.22 3.32 1sh5B1 ARG 162 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.11 1sh5B1 ASP 163 H 0.01 0.13 -0.25 -0.55 8.40 7.75 1sh5B1 ASP 163 HA 0.02 0.14 0.64 -0.75 4.63 4.68 1sh5B1 ASP 163 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 1sh5B1 ASP 163 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 1sh5B1 GLY 164 H 0.11 0.40 -0.39 -0.55 8.43 8.00 1sh5B1 GLY 164 HA2 0.29 0.04 0.21 -0.51 4.01 4.03 1sh5B1 GLY 164 HA3 0.04 0.11 0.32 -0.51 4.01 3.97 1sh5B1 ARG 165 H -0.07 0.07 -0.57 -0.55 8.46 7.34 1sh5B1 ARG 165 HA -0.14 0.10 0.21 -0.75 4.34 3.75 1sh5B1 ARG 165 HB2 -0.15 -0.04 0.02 -0.04 1.90 1.69 1sh5B1 ARG 165 HB3 -0.22 0.03 -0.10 -0.04 1.80 1.48 1sh5B1 ARG 165 HG2 -0.25 0.03 -0.13 -0.04 1.67 1.28 1sh5B1 ARG 165 HG3 -0.10 0.08 -0.11 -0.04 1.67 1.49 1sh5B1 ARG 165 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.04 1sh5B1 ARG 165 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.03 1sh5B1 LEU 166 H -0.27 0.12 -0.11 -0.55 8.37 7.57 1sh5B1 LEU 166 HA -0.33 0.12 0.34 -0.75 4.35 3.73 1sh5B1 LEU 166 HB2 -0.77 -0.04 0.02 -0.04 1.64 0.81 1sh5B1 LEU 166 HB3 -1.04 0.06 -0.23 -0.04 1.64 0.38 1sh5B1 LEU 166 HG -0.88 0.05 -0.13 -0.04 1.64 0.64 1sh5B1 LEU 166 HD13 -0.38 -0.00 -0.19 -0.04 0.93 0.32 1sh5B1 LEU 166 HD23 -1.35 0.01 -0.10 -0.04 0.89 -0.59 1sh5B1 PHE 167 H 0.02 0.08 -0.40 -0.55 8.34 7.49 1sh5B1 PHE 167 HA 0.38 0.09 0.33 -0.75 4.62 4.66 1sh5B1 PHE 167 HB2 0.13 0.09 0.02 -0.04 3.15 3.35 1sh5B1 PHE 167 HB3 0.28 0.04 -0.10 -0.04 3.06 3.25 1sh5B1 PHE 167 HD2 0.37 0.02 -0.04 -0.04 7.28 7.59 1sh5B1 PHE 167 HE2 0.34 0.02 -0.08 -0.04 7.38 7.62 1sh5B1 PHE 167 HZ 0.20 -0.03 -0.06 -0.04 7.32 7.39 1sh5B1 ASN 168 H 0.11 0.34 -0.26 -0.55 8.53 8.17 1sh5B1 ASN 168 HA 0.09 0.05 0.38 -0.75 4.76 4.53 1sh5B1 ASN 168 HB2 -0.07 0.09 0.13 -0.04 2.88 2.98 1sh5B1 ASN 168 HB3 -0.05 -0.06 -0.05 -0.04 2.79 2.59 1sh5B1 ASN 168 HD21 -0.03 0.23 0.14 -0.04 7.03 7.32 1sh5B1 ASN 168 HD22 -0.00 0.30 0.00 -0.04 7.74 7.99 1sh5B1 ALA 169 H -0.14 0.53 -0.19 -0.55 8.40 8.06 1sh5B1 ALA 169 HA -0.35 -0.04 0.21 -0.75 4.34 3.41 1sh5B1 ALA 169 HB3 -0.65 0.01 0.02 -0.04 1.41 0.75 1sh5B1 ILE 170 H -0.02 0.48 -0.24 -0.55 8.25 7.93 1sh5B1 ILE 170 HA -0.05 0.09 0.38 -0.75 4.18 3.85 1sh5B1 ILE 170 HB 0.24 0.07 0.09 -0.04 1.89 2.24 1sh5B1 ILE 170 HG12 -0.15 0.02 -0.06 -0.04 1.49 1.26 1sh5B1 ILE 170 HG13 -0.05 0.02 -0.04 -0.04 1.21 1.10 1sh5B1 ILE 170 HG23 0.21 -0.00 -0.17 -0.04 0.93 0.92 1sh5B1 ILE 170 HD13 0.41 -0.04 -0.10 -0.04 0.88 1.11 1sh5B1 ILE 171 H 0.14 0.38 -0.23 -0.55 8.25 8.00 1sh5B1 ILE 171 HA 0.15 0.10 0.40 -0.75 4.18 4.08 1sh5B1 ILE 171 HB 0.14 0.06 0.08 -0.04 1.89 2.14 1sh5B1 ILE 171 HG12 0.14 0.03 -0.03 -0.04 1.49 1.59 1sh5B1 ILE 171 HG13 0.21 0.03 0.01 -0.04 1.21 1.43 1sh5B1 ILE 171 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 1sh5B1 ILE 171 HD13 0.18 -0.05 -0.04 -0.04 0.88 0.93 1sh5B1 HIS 172 H 0.16 0.48 -0.20 -0.55 8.41 8.30 1sh5B1 HIS 172 HA 0.09 0.07 0.25 -0.75 4.63 4.28 1sh5B1 HIS 172 HB2 0.04 -0.05 -0.02 -0.04 3.26 3.19 1sh5B1 HIS 172 HB3 0.02 0.09 0.06 -0.04 3.20 3.33 1sh5B1 HIS 172 HD2 0.08 0.26 0.16 -0.04 6.97 7.43 1sh5B1 HIS 172 HE1 0.10 -0.02 -0.04 -0.04 7.75 7.75 1sh5B1 ARG 173 H 0.17 0.57 -0.15 -0.55 8.46 8.50 1sh5B1 ARG 173 HA 0.14 -0.05 0.43 -0.75 4.34 4.10 1sh5B1 ARG 173 HB2 0.21 0.08 0.17 -0.04 1.90 2.32 1sh5B1 ARG 173 HB3 0.08 0.11 0.10 -0.04 1.80 2.05 1sh5B1 ARG 173 HG2 0.04 0.05 0.11 -0.04 1.67 1.83 1sh5B1 ARG 173 HG3 0.06 -0.01 -0.12 -0.04 1.67 1.55 1sh5B1 ARG 173 HD2 0.06 -0.04 0.09 -0.04 3.22 3.29 1sh5B1 ARG 173 HD3 0.23 -0.05 0.08 -0.04 3.22 3.44 1sh5B1 HIS 174 H 0.18 0.21 -0.51 -0.55 8.41 7.74 1sh5B1 HIS 174 HA 0.04 0.05 0.52 -0.75 4.63 4.49 1sh5B1 HIS 174 HB2 0.09 -0.00 0.06 -0.04 3.26 3.37 1sh5B1 HIS 174 HB3 0.08 0.07 0.12 -0.04 3.20 3.42 1sh5B1 HIS 174 HD2 0.10 -0.01 0.02 -0.04 6.97 7.04 1sh5B1 HIS 174 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 1sh5B1 LYS 175 H 0.09 0.58 -0.12 -0.55 8.42 8.42 1sh5B1 LYS 175 HA -0.09 0.11 0.51 -0.75 4.32 4.10 1sh5B1 LYS 175 HB2 0.13 0.03 0.13 -0.04 1.87 2.12 1sh5B1 LYS 175 HB3 0.02 -0.19 0.12 -0.04 1.79 1.70 1sh5B1 LYS 175 HG2 -0.15 0.11 0.22 -0.04 1.46 1.60 1sh5B1 LYS 175 HG3 -0.06 0.04 -0.26 -0.04 1.46 1.14 1sh5B1 LYS 175 HD2 0.08 -0.04 0.01 -0.04 1.69 1.69 1sh5B1 LYS 175 HD3 0.00 -0.08 0.04 -0.04 1.68 1.60 1sh5B1 LYS 175 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1sh5B1 LYS 175 HE3 0.18 0.08 0.00 -0.04 2.99 3.21 1sh5B1 PRO 176 HA -0.57 0.05 0.50 -0.51 4.44 3.91 1sh5B1 PRO 176 HB2 -0.11 -0.05 0.05 -0.04 2.28 2.13 1sh5B1 PRO 176 HB3 -0.37 -0.06 0.13 -0.04 2.02 1.69 1sh5B1 PRO 176 HG2 -0.13 -0.05 0.06 -0.04 2.03 1.87 1sh5B1 PRO 176 HG3 -0.36 0.16 0.08 -0.04 2.03 1.86 1sh5B1 PRO 176 HD2 -0.10 -0.00 0.12 -0.04 3.68 3.65 1sh5B1 PRO 176 HD3 -0.13 0.31 -0.23 -0.04 3.65 3.55 1sh5B1 MET 177 H -0.02 0.11 -0.45 -0.55 8.47 7.56 1sh5B1 MET 177 HA 0.03 0.01 0.31 -0.75 4.52 4.12 1sh5B1 MET 177 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1sh5B1 MET 177 HB3 0.02 0.06 -0.05 -0.04 2.03 2.02 1sh5B1 MET 177 HG2 0.02 0.01 -0.03 -0.04 2.63 2.59 1sh5B1 MET 177 HG3 0.03 -0.00 -0.04 -0.04 2.56 2.50 1sh5B1 MET 177 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 1sh5B1 LEU 178 H 0.05 0.51 -0.21 -0.55 8.37 8.17 1sh5B1 LEU 178 HA 0.06 0.03 0.34 -0.75 4.35 4.03 1sh5B1 LEU 178 HB2 0.09 0.27 0.07 -0.04 1.64 2.03 1sh5B1 LEU 178 HB3 0.09 -0.08 -0.04 -0.04 1.64 1.56 1sh5B1 LEU 178 HG 0.08 -0.04 -0.01 -0.04 1.64 1.62 1sh5B1 LEU 178 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 1sh5B1 LEU 178 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1sh5B1 ILE 179 H 0.14 0.44 -0.36 -0.55 8.25 7.93 1sh5B1 ILE 179 HA 0.08 0.09 0.85 -0.75 4.18 4.44 1sh5B1 ILE 179 HB 0.27 0.02 -0.06 -0.04 1.89 2.08 1sh5B1 ILE 179 HG12 0.12 -0.02 -0.50 -0.04 1.49 1.06 1sh5B1 ILE 179 HG13 0.13 0.06 -0.17 -0.04 1.21 1.19 1sh5B1 ILE 179 HG23 0.03 -0.05 -0.30 -0.04 0.93 0.58 1sh5B1 ILE 179 HD13 0.07 0.03 -0.16 -0.04 0.88 0.78 1sh5B1 ASP 180 H 0.05 0.19 0.08 -0.55 8.40 8.17 1sh5B1 ASP 180 HA 0.07 0.22 0.93 -0.75 4.63 5.09 1sh5B1 ASP 180 HB2 0.04 0.14 0.07 -0.04 2.71 2.92 1sh5B1 ASP 180 HB3 0.03 -0.03 0.21 -0.04 2.70 2.87 1sh5B1 MET 181 H -0.05 0.40 0.05 -0.55 8.47 8.31 1sh5B1 MET 181 HA -0.14 0.06 0.30 -0.75 4.52 3.99 1sh5B1 MET 181 HB2 -0.17 0.05 0.09 -0.04 2.15 2.09 1sh5B1 MET 181 HB3 0.03 -0.01 -0.04 -0.04 2.03 1.97 1sh5B1 MET 181 HG2 -0.85 0.12 -0.04 -0.04 2.63 1.82 1sh5B1 MET 181 HG3 -0.27 0.05 -0.04 -0.04 2.56 2.26 1sh5B1 MET 181 HE3 -0.37 -0.00 -0.06 -0.04 2.10 1.63 1sh5B1 ASN 182 H 0.05 0.11 -0.26 -0.55 8.53 7.88 1sh5B1 ASN 182 HA 0.21 0.10 0.43 -0.75 4.76 4.75 1sh5B1 ASN 182 HB2 0.05 -0.03 0.04 -0.04 2.88 2.90 1sh5B1 ASN 182 HB3 0.06 0.05 -0.01 -0.04 2.79 2.85 1sh5B1 ASN 182 HD21 0.04 0.07 0.02 -0.04 7.03 7.11 1sh5B1 ASN 182 HD22 0.04 -0.02 0.03 -0.04 7.74 7.75 1sh5B1 LYS 183 H 0.03 0.09 -0.12 -0.55 8.42 7.87 1sh5B1 LYS 183 HA 0.03 0.06 0.40 -0.75 4.32 4.05 1sh5B1 LYS 183 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 1sh5B1 LYS 183 HB3 0.01 0.22 0.11 -0.04 1.79 2.09 1sh5B1 LYS 183 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.19 1sh5B1 LYS 183 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 1sh5B1 LYS 183 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 1sh5B1 LYS 183 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1sh5B1 LYS 183 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1sh5B1 LYS 183 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1sh5B1 VAL 184 H -0.05 0.32 -0.36 -0.55 8.24 7.61 1sh5B1 VAL 184 HA -0.08 -0.00 0.37 -0.75 4.13 3.66 1sh5B1 VAL 184 HB -0.30 0.17 0.11 -0.04 2.12 2.06 1sh5B1 VAL 184 HG13 -0.28 -0.01 -0.10 -0.04 0.97 0.53 1sh5B1 VAL 184 HG23 -0.09 0.02 -0.07 -0.04 0.95 0.77 1sh5B1 TYR 185 H -0.00 0.35 -0.28 -0.55 8.29 7.82 1sh5B1 TYR 185 HA -0.02 -0.00 0.30 -0.75 4.56 4.09 1sh5B1 TYR 185 HB2 -0.01 0.20 0.17 -0.04 3.06 3.37 1sh5B1 TYR 185 HB3 -0.01 -0.05 0.10 -0.04 2.98 2.98 1sh5B1 TYR 185 HD2 -0.02 0.05 0.03 -0.04 7.15 7.16 1sh5B1 TYR 185 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.73 1sh5B1 ARG 186 H 0.06 0.24 -0.46 -0.55 8.46 7.75 1sh5B1 ARG 186 HA 0.05 0.19 0.93 -0.75 4.34 4.76 1sh5B1 ARG 186 HB2 0.03 -0.06 0.16 -0.04 1.90 1.98 1sh5B1 ARG 186 HB3 0.04 -0.01 -0.04 -0.04 1.80 1.76 1sh5B1 ARG 186 HG2 0.05 0.08 0.04 -0.04 1.67 1.79 1sh5B1 ARG 186 HG3 0.02 -0.00 -0.05 -0.04 1.67 1.61 1sh5B1 ARG 186 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1sh5B1 ARG 186 HD3 0.03 0.00 -0.04 -0.04 3.22 3.17 1sh5B1 GLN 187 H -0.00 0.37 -0.06 -0.55 8.47 8.23 1sh5B1 GLN 187 HA 0.00 0.04 0.62 -0.75 4.36 4.27 1sh5B1 GLN 187 HB2 -0.02 0.13 0.12 -0.04 2.15 2.34 1sh5B1 GLN 187 HB3 -0.02 -0.12 0.05 -0.04 2.02 1.89 1sh5B1 GLN 187 HG2 -0.00 -0.08 0.02 -0.04 2.40 2.30 1sh5B1 GLN 187 HG3 -0.00 0.10 -0.05 -0.04 2.39 2.39 1sh5B1 GLN 187 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.87 1sh5B1 GLN 187 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1sh5B1 THR 188 H -0.00 0.02 0.16 -0.55 8.28 7.91 1sh5B1 THR 188 HA -0.00 0.22 0.62 -0.75 4.39 4.48 1sh5B1 THR 188 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 1sh5B1 THR 188 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 1sh5B1 ASN 189 H 0.00 0.17 0.17 -0.55 8.53 8.33 1sh5B1 ASN 189 HA -0.01 0.33 0.42 -0.75 4.76 4.76 1sh5B1 ASN 189 HB2 0.01 -0.08 0.17 -0.04 2.88 2.93 1sh5B1 ASN 189 HB3 0.02 0.17 0.09 -0.04 2.79 3.03 1sh5B1 ASN 189 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1sh5B1 ASN 189 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 1sh5B1 LEU 190 H -0.00 0.09 -0.12 -0.55 8.37 7.79 1sh5B1 LEU 190 HA -0.02 0.07 0.28 -0.75 4.35 3.93 1sh5B1 LEU 190 HB2 0.00 -0.01 0.10 -0.04 1.64 1.68 1sh5B1 LEU 190 HB3 -0.00 0.06 -0.11 -0.04 1.64 1.54 1sh5B1 LEU 190 HG 0.01 0.00 -0.03 -0.04 1.64 1.58 1sh5B1 LEU 190 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1sh5B1 LEU 190 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1sh5B1 GLU 191 H -0.02 0.05 -0.27 -0.55 8.60 7.82 1sh5B1 GLU 191 HA -0.03 0.07 0.56 -0.75 4.29 4.15 1sh5B1 GLU 191 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1sh5B1 GLU 191 HB3 -0.02 0.06 0.00 -0.04 1.99 2.00 1sh5B1 GLU 191 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 1sh5B1 GLU 191 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.24 1sh5B1 ASN 192 H -0.04 0.58 -0.15 -0.55 8.53 8.37 1sh5B1 ASN 192 HA -0.05 0.02 0.45 -0.75 4.76 4.42 1sh5B1 ASN 192 HB2 -0.04 0.19 0.17 -0.04 2.88 3.16 1sh5B1 ASN 192 HB3 -0.04 -0.08 -0.05 -0.04 2.79 2.57 1sh5B1 ASN 192 HD21 -0.07 0.51 0.08 -0.04 7.03 7.51 1sh5B1 ASN 192 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.59 1sh5B1 LEU 193 H -0.11 0.54 -0.18 -0.55 8.37 8.08 1sh5B1 LEU 193 HA -0.46 0.02 0.36 -0.75 4.35 3.51 1sh5B1 LEU 193 HB2 -0.15 0.03 0.15 -0.04 1.64 1.63 1sh5B1 LEU 193 HB3 -0.48 -0.07 -0.00 -0.04 1.64 1.04 1sh5B1 LEU 193 HG -0.02 0.11 -0.10 -0.04 1.64 1.58 1sh5B1 LEU 193 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 1sh5B1 LEU 193 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 1sh5B1 ASP 194 H -0.15 0.48 -0.14 -0.55 8.40 8.05 1sh5B1 ASP 194 HA -0.08 -0.01 0.31 -0.75 4.63 4.11 1sh5B1 ASP 194 HB2 -0.03 0.02 0.19 -0.04 2.71 2.84 1sh5B1 ASP 194 HB3 -0.04 0.05 0.19 -0.04 2.70 2.86 1sh5B1 GLN 195 H -0.08 0.56 -0.20 -0.55 8.47 8.20 1sh5B1 GLN 195 HA -0.00 0.00 0.41 -0.75 4.36 4.01 1sh5B1 GLN 195 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.18 1sh5B1 GLN 195 HB3 -0.04 0.08 0.18 -0.04 2.02 2.20 1sh5B1 GLN 195 HG2 0.01 0.03 -0.25 -0.04 2.40 2.15 1sh5B1 GLN 195 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1sh5B1 GLN 195 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.81 1sh5B1 GLN 195 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.62 1sh5B1 ALA 196 H -0.12 0.60 -0.12 -0.55 8.40 8.21 1sh5B1 ALA 196 HA 0.06 0.02 0.26 -0.75 4.34 3.93 1sh5B1 ALA 196 HB3 0.00 0.00 0.00 -0.04 1.41 1.37 1sh5B1 PHE 197 H -0.28 0.59 -0.10 -0.55 8.34 8.00 1sh5B1 PHE 197 HA 0.02 0.03 0.37 -0.75 4.62 4.29 1sh5B1 PHE 197 HB2 -0.07 0.04 0.13 -0.04 3.15 3.20 1sh5B1 PHE 197 HB3 -0.09 -0.04 0.04 -0.04 3.06 2.92 1sh5B1 PHE 197 HD2 -0.20 -0.01 -0.11 -0.04 7.28 6.91 1sh5B1 PHE 197 HE2 -0.86 -0.09 -0.27 -0.04 7.38 6.12 1sh5B1 PHE 197 HZ -0.36 -0.05 -0.13 -0.04 7.32 6.74 1sh5B1 SER 198 H 0.09 0.66 -0.05 -0.55 8.46 8.62 1sh5B1 SER 198 HA 0.08 -0.01 0.48 -0.75 4.49 4.29 1sh5B1 SER 198 HB2 0.04 0.07 0.14 -0.04 3.95 4.15 1sh5B1 SER 198 HB3 0.05 -0.06 0.05 -0.04 3.93 3.92 1sh5B1 VAL 199 H 0.07 0.70 0.00 -0.55 8.24 8.47 1sh5B1 VAL 199 HA 0.06 -0.00 0.58 -0.75 4.13 4.02 1sh5B1 VAL 199 HB 0.09 0.08 0.11 -0.04 2.12 2.35 1sh5B1 VAL 199 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.91 1sh5B1 VAL 199 HG23 0.05 -0.00 0.06 -0.04 0.95 1.01 1sh5B1 ALA 200 H 0.14 0.66 -0.07 -0.55 8.40 8.58 1sh5B1 ALA 200 HA 0.09 0.02 0.40 -0.75 4.34 4.10 1sh5B1 ALA 200 HB3 0.19 0.01 0.04 -0.04 1.41 1.61 1sh5B1 GLU 201 H 0.11 0.40 -0.28 -0.55 8.60 8.28 1sh5B1 GLU 201 HA 0.05 0.09 0.37 -0.75 4.29 4.05 1sh5B1 GLU 201 HB2 0.07 0.08 0.13 -0.04 2.09 2.33 1sh5B1 GLU 201 HB3 0.06 -0.01 0.18 -0.04 1.99 2.19 1sh5B1 GLU 201 HG2 0.03 0.01 -0.21 -0.04 2.34 2.12 1sh5B1 GLU 201 HG3 0.03 -0.07 -0.06 -0.04 2.34 2.20 1sh5B1 ARG 202 H 0.06 0.58 0.03 -0.55 8.46 8.57 1sh5B1 ARG 202 HA 0.03 -0.01 0.33 -0.75 4.34 3.93 1sh5B1 ARG 202 HB2 0.04 -0.03 0.17 -0.04 1.90 2.04 1sh5B1 ARG 202 HB3 0.04 0.02 0.23 -0.04 1.80 2.06 1sh5B1 ARG 202 HG2 0.03 0.03 -0.06 -0.04 1.67 1.63 1sh5B1 ARG 202 HG3 0.03 -0.06 0.04 -0.04 1.67 1.63 1sh5B1 ARG 202 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 1sh5B1 ARG 202 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1sh5B1 ASP 203 H 0.05 0.68 0.03 -0.55 8.40 8.62 1sh5B1 ASP 203 HA 0.04 0.09 0.54 -0.75 4.63 4.55 1sh5B1 ASP 203 HB2 0.06 0.11 0.10 -0.04 2.71 2.95 1sh5B1 ASP 203 HB3 0.06 -0.02 0.05 -0.04 2.70 2.74 1sh5B1 LEU 204 H 0.05 0.28 -0.07 -0.55 8.37 8.09 1sh5B1 LEU 204 HA 0.04 0.20 0.94 -0.75 4.35 4.78 1sh5B1 LEU 204 HB2 0.03 0.05 0.14 -0.04 1.64 1.83 1sh5B1 LEU 204 HB3 -0.01 0.05 0.16 -0.04 1.64 1.81 1sh5B1 LEU 204 HG 0.07 -0.10 -0.14 -0.04 1.64 1.43 1sh5B1 LEU 204 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1sh5B1 LEU 204 HD23 0.09 0.05 -0.10 -0.04 0.89 0.89 1sh5B1 GLY 205 H 0.03 0.27 -0.16 -0.55 8.43 8.02 1sh5B1 GLY 205 HA2 0.01 0.02 0.30 -0.51 4.01 3.82 1sh5B1 GLY 205 HA3 0.00 0.07 0.53 -0.51 4.01 4.09 1sh5B1 VAL 206 H 0.03 0.46 -0.10 -0.55 8.24 8.09 1sh5B1 VAL 206 HA -0.01 0.10 0.48 -0.75 4.13 3.95 1sh5B1 VAL 206 HB 0.04 -0.10 -0.16 -0.04 2.12 1.86 1sh5B1 VAL 206 HG13 -0.11 -0.03 -0.23 -0.04 0.97 0.56 1sh5B1 VAL 206 HG23 -0.03 0.04 -0.19 -0.04 0.95 0.73 1sh5B1 THR 207 H -0.01 0.20 0.13 -0.55 8.28 8.05 1sh5B1 THR 207 HA 0.01 -0.01 0.32 -0.75 4.39 3.96 1sh5B1 THR 207 HB 0.01 -0.05 -0.02 -0.04 4.32 4.22 1sh5B1 THR 207 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.96 1sh5B1 ARG 208 H 0.01 0.12 0.11 -0.55 8.46 8.14 1sh5B1 ARG 208 HA -0.12 0.05 0.46 -0.75 4.34 3.97 1sh5B1 ARG 208 HB2 -0.02 -0.01 0.17 -0.04 1.90 1.99 1sh5B1 ARG 208 HB3 -0.09 -0.02 -0.02 -0.04 1.80 1.62 1sh5B1 ARG 208 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.56 1sh5B1 ARG 208 HG3 0.03 0.14 0.01 -0.04 1.67 1.81 1sh5B1 ARG 208 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 1sh5B1 ARG 208 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1sh5B1 LEU 209 H -0.16 0.21 0.18 -0.55 8.37 8.05 1sh5B1 LEU 209 HA -0.01 0.14 0.64 -0.75 4.35 4.38 1sh5B1 LEU 209 HB2 0.05 -0.04 0.05 -0.04 1.64 1.65 1sh5B1 LEU 209 HB3 0.09 -0.06 0.05 -0.04 1.64 1.68 1sh5B1 LEU 209 HG 0.21 0.24 -0.12 -0.04 1.64 1.93 1sh5B1 LEU 209 HD13 0.33 -0.01 -0.13 -0.04 0.93 1.08 1sh5B1 LEU 209 HD23 0.15 0.01 -0.28 -0.04 0.89 0.73 1sh5B1 LEU 210 H -0.62 0.16 -0.00 -0.55 8.37 7.37 1sh5B1 LEU 210 HA -0.17 0.10 0.69 -0.75 4.35 4.21 1sh5B1 LEU 210 HB2 -1.15 0.02 -0.06 -0.04 1.64 0.41 1sh5B1 LEU 210 HB3 -0.23 0.01 -0.18 -0.04 1.64 1.21 1sh5B1 LEU 210 HG -0.44 -0.02 -0.15 -0.04 1.64 0.99 1sh5B1 LEU 210 HD13 -0.22 0.02 -0.14 -0.04 0.93 0.54 1sh5B1 LEU 210 HD23 -0.09 0.03 -0.26 -0.04 0.89 0.54 1sh5B1 ASP 211 H -0.05 0.12 0.08 -0.55 8.40 8.01 1sh5B1 ASP 211 HA 0.06 0.28 0.76 -0.75 4.63 4.97 1sh5B1 ASP 211 HB2 0.02 -0.09 0.07 -0.04 2.71 2.66 1sh5B1 ASP 211 HB3 0.04 -0.02 0.05 -0.04 2.70 2.72 1sh5B1 PRO 212 HA 0.16 0.09 0.32 -0.51 4.44 4.50 1sh5B1 PRO 212 HB2 0.03 0.01 0.08 -0.04 2.28 2.36 1sh5B1 PRO 212 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1sh5B1 PRO 212 HG2 0.04 0.08 0.08 -0.04 2.03 2.19 1sh5B1 PRO 212 HG3 0.02 0.08 -0.13 -0.04 2.03 1.96 1sh5B1 PRO 212 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 1sh5B1 PRO 212 HD3 0.27 0.30 0.17 -0.04 3.65 4.34 1sh5B1 GLU 213 H 0.05 0.13 -0.26 -0.55 8.60 7.98 1sh5B1 GLU 213 HA 0.04 0.09 0.36 -0.75 4.29 4.03 1sh5B1 GLU 213 HB2 0.03 -0.02 -0.06 -0.04 2.09 2.00 1sh5B1 GLU 213 HB3 0.03 0.05 -0.01 -0.04 1.99 2.01 1sh5B1 GLU 213 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1sh5B1 GLU 213 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1sh5B1 ASP 214 H 0.05 0.32 -0.35 -0.55 8.40 7.87 1sh5B1 ASP 214 HA 0.02 0.11 0.63 -0.75 4.63 4.64 1sh5B1 ASP 214 HB2 0.01 0.09 0.08 -0.04 2.71 2.86 1sh5B1 ASP 214 HB3 -0.00 -0.08 0.10 -0.04 2.70 2.68 1sh5B1 VAL 215 H 0.09 0.33 -0.20 -0.55 8.24 7.92 1sh5B1 VAL 215 HA 0.11 0.05 0.75 -0.75 4.13 4.29 1sh5B1 VAL 215 HB 0.20 0.07 0.05 -0.04 2.12 2.39 1sh5B1 VAL 215 HG13 0.34 0.00 -0.15 -0.04 0.97 1.12 1sh5B1 VAL 215 HG23 0.20 0.00 -0.18 -0.04 0.95 0.93 1sh5B1 ASP 216 H 0.07 0.44 0.03 -0.55 8.40 8.40 1sh5B1 ASP 216 HA 0.07 0.17 0.54 -0.75 4.63 4.65 1sh5B1 ASP 216 HB2 0.04 0.00 0.05 -0.04 2.71 2.77 1sh5B1 ASP 216 HB3 0.04 -0.01 0.16 -0.04 2.70 2.84 1sh5B1 VAL 217 H 0.06 0.57 0.11 -0.55 8.24 8.43 1sh5B1 VAL 217 HA 0.02 0.15 0.68 -0.75 4.13 4.23 1sh5B1 VAL 217 HB 0.04 -0.04 -0.76 -0.04 2.12 1.32 1sh5B1 VAL 217 HG13 0.02 -0.05 -0.37 -0.04 0.97 0.52 1sh5B1 VAL 217 HG23 0.02 0.03 -0.19 -0.04 0.95 0.77 1sh5B1 PRO 218 HA 0.02 0.10 0.35 -0.51 4.44 4.40 1sh5B1 PRO 218 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 1sh5B1 PRO 218 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1sh5B1 PRO 218 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1sh5B1 PRO 218 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1sh5B1 PRO 218 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 1sh5B1 PRO 218 HD3 0.01 0.18 0.16 -0.04 3.65 3.97 1sh5B1 GLN 219 H 0.01 0.07 -0.33 -0.55 8.47 7.67 1sh5B1 GLN 219 HA 0.02 0.15 0.77 -0.75 4.36 4.55 1sh5B1 GLN 219 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 1sh5B1 GLN 219 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1sh5B1 GLN 219 HG2 0.00 0.00 -0.36 -0.04 2.40 2.01 1sh5B1 GLN 219 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 1sh5B1 GLN 219 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 1sh5B1 GLN 219 HE22 0.01 0.14 -0.04 -0.04 7.69 7.76 1sh5B1 PRO 220 HA 0.02 0.10 0.43 -0.51 4.44 4.47 1sh5B1 PRO 220 HB2 0.09 -0.00 -0.13 -0.04 2.28 2.19 1sh5B1 PRO 220 HB3 0.08 0.12 0.13 -0.04 2.02 2.32 1sh5B1 PRO 220 HG2 0.15 0.09 -0.14 -0.04 2.03 2.08 1sh5B1 PRO 220 HG3 0.11 0.33 0.04 -0.04 2.03 2.46 1sh5B1 PRO 220 HD2 0.07 -0.13 -0.03 -0.04 3.68 3.56 1sh5B1 PRO 220 HD3 0.06 0.39 -0.36 -0.04 3.65 3.70 1sh5B1 ASP 221 H -0.02 0.20 0.19 -0.55 8.40 8.22 1sh5B1 ASP 221 HA -0.07 0.04 0.49 -0.75 4.63 4.33 1sh5B1 ASP 221 HB2 -0.10 0.02 0.23 -0.04 2.71 2.83 1sh5B1 ASP 221 HB3 -0.09 0.01 0.18 -0.04 2.70 2.76 1sh5B1 GLU 222 H -0.07 0.16 0.23 -0.55 8.60 8.37 1sh5B1 GLU 222 HA -0.00 0.38 0.35 -0.75 4.29 4.26 1sh5B1 GLU 222 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1sh5B1 GLU 222 HB3 -0.13 -0.06 0.13 -0.04 1.99 1.89 1sh5B1 GLU 222 HG2 -0.07 -0.00 -0.23 -0.04 2.34 2.00 1sh5B1 GLU 222 HG3 0.11 0.02 -0.02 -0.04 2.34 2.41 1sh5B1 LYS 223 H -0.26 0.09 -0.02 -0.55 8.42 7.67 1sh5B1 LYS 223 HA -0.40 0.10 0.39 -0.75 4.32 3.67 1sh5B1 LYS 223 HB2 -0.42 -0.04 0.06 -0.04 1.87 1.43 1sh5B1 LYS 223 HB3 -0.81 0.09 0.04 -0.04 1.79 1.07 1sh5B1 LYS 223 HG2 -1.44 0.06 0.01 -0.04 1.46 0.04 1sh5B1 LYS 223 HG3 -0.57 -0.09 0.05 -0.04 1.46 0.81 1sh5B1 LYS 223 HD2 -0.59 -0.03 -0.01 -0.04 1.69 1.02 1sh5B1 LYS 223 HD3 -1.95 0.06 -0.01 -0.04 1.68 -0.25 1sh5B1 LYS 223 HE2 -0.87 0.04 -0.01 -0.04 2.99 2.10 1sh5B1 LYS 223 HE3 -0.44 -0.04 -0.01 -0.04 2.99 2.47 1sh5B1 SER 224 H -0.14 0.05 -0.40 -0.55 8.46 7.42 1sh5B1 SER 224 HA 0.03 0.09 0.37 -0.75 4.49 4.23 1sh5B1 SER 224 HB2 -0.07 0.13 0.05 -0.04 3.95 4.02 1sh5B1 SER 224 HB3 -0.05 0.05 -0.07 -0.04 3.93 3.82 1sh5B1 ILE 225 H -0.05 0.42 -0.12 -0.55 8.25 7.94 1sh5B1 ILE 225 HA 0.03 0.02 0.41 -0.75 4.18 3.89 1sh5B1 ILE 225 HB -0.08 0.21 0.20 -0.04 1.89 2.17 1sh5B1 ILE 225 HG12 0.02 -0.00 -0.00 -0.04 1.49 1.47 1sh5B1 ILE 225 HG13 0.06 0.05 -0.11 -0.04 1.21 1.17 1sh5B1 ILE 225 HG23 -0.52 -0.04 -0.12 -0.04 0.93 0.21 1sh5B1 ILE 225 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.93 1sh5B1 ILE 226 H -0.17 0.58 -0.06 -0.55 8.25 8.05 1sh5B1 ILE 226 HA -0.56 0.01 0.31 -0.75 4.18 3.19 1sh5B1 ILE 226 HB -0.08 0.05 0.12 -0.04 1.89 1.94 1sh5B1 ILE 226 HG12 -1.56 -0.01 -0.01 -0.04 1.49 -0.12 1sh5B1 ILE 226 HG13 -0.49 0.08 0.06 -0.04 1.21 0.83 1sh5B1 ILE 226 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.65 1sh5B1 ILE 226 HD13 -0.09 -0.04 -0.08 -0.04 0.88 0.63 1sh5B1 THR 227 H 0.05 0.50 -0.24 -0.55 8.28 8.04 1sh5B1 THR 227 HA 0.00 0.03 0.36 -0.75 4.39 4.03 1sh5B1 THR 227 HB 0.14 0.06 0.11 -0.04 4.32 4.59 1sh5B1 THR 227 HG23 -0.06 -0.00 -0.10 -0.04 1.22 1.01 1sh5B1 TYR 228 H 0.13 0.45 -0.16 -0.55 8.29 8.17 1sh5B1 TYR 228 HA 0.02 0.10 0.49 -0.75 4.56 4.42 1sh5B1 TYR 228 HB2 -0.08 -0.04 0.07 -0.04 3.06 2.97 1sh5B1 TYR 228 HB3 -0.02 0.05 0.11 -0.04 2.98 3.08 1sh5B1 TYR 228 HD2 -0.05 0.00 -0.06 -0.04 7.15 7.01 1sh5B1 TYR 228 HE2 -0.19 0.13 -0.09 -0.04 6.85 6.66 1sh5B1 VAL 229 H -0.00 0.63 -0.04 -0.55 8.24 8.29 1sh5B1 VAL 229 HA 0.09 0.02 0.34 -0.75 4.13 3.83 1sh5B1 VAL 229 HB -0.13 0.03 0.07 -0.04 2.12 2.05 1sh5B1 VAL 229 HG13 0.38 -0.01 -0.10 -0.04 0.97 1.21 1sh5B1 VAL 229 HG23 -0.50 -0.00 -0.03 -0.04 0.95 0.38 1sh5B1 SER 230 H -0.08 0.56 -0.25 -0.55 8.46 8.15 1sh5B1 SER 230 HA -0.14 -0.01 0.38 -0.75 4.49 3.98 1sh5B1 SER 230 HB2 -0.15 -0.10 0.05 -0.04 3.95 3.71 1sh5B1 SER 230 HB3 -0.07 0.12 0.13 -0.04 3.93 4.07 1sh5B1 SER 231 H -0.06 0.31 -0.37 -0.55 8.46 7.79 1sh5B1 SER 231 HA 0.01 0.06 0.41 -0.75 4.49 4.22 1sh5B1 SER 231 HB2 0.03 -0.03 0.08 -0.04 3.95 3.98 1sh5B1 SER 231 HB3 0.06 0.10 0.16 -0.04 3.93 4.20 1sh5B1 LEU 232 H -0.16 0.34 -0.16 -0.55 8.37 7.84 1sh5B1 LEU 232 HA -0.05 0.06 0.48 -0.75 4.35 4.09 1sh5B1 LEU 232 HB2 0.19 0.11 0.14 -0.04 1.64 2.04 1sh5B1 LEU 232 HB3 0.22 -0.01 -0.07 -0.04 1.64 1.74 1sh5B1 LEU 232 HG -0.41 0.07 -0.03 -0.04 1.64 1.24 1sh5B1 LEU 232 HD13 0.40 -0.04 -0.06 -0.04 0.93 1.18 1sh5B1 LEU 232 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1sh5B1 TYR 233 H -0.06 0.46 -0.05 -0.55 8.29 8.09 1sh5B1 TYR 233 HA -0.57 0.01 0.41 -0.75 4.56 3.65 1sh5B1 TYR 233 HB2 -1.49 -0.09 0.09 -0.04 3.06 1.53 1sh5B1 TYR 233 HB3 -0.48 0.13 0.16 -0.04 2.98 2.75 1sh5B1 TYR 233 HD2 -1.58 0.03 -0.10 -0.04 7.15 5.46 1sh5B1 TYR 233 HE2 -0.28 0.02 -0.04 -0.04 6.85 6.51 1sh5B1 ASP 234 H -0.02 0.40 -0.30 -0.55 8.40 7.93 1sh5B1 ASP 234 HA -0.12 0.01 0.42 -0.75 4.63 4.18 1sh5B1 ASP 234 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 1sh5B1 ASP 234 HB3 -0.01 -0.03 -0.12 -0.04 2.70 2.50 1sh5B1 ALA 235 H -0.08 0.31 -0.36 -0.55 8.40 7.73 1sh5B1 ALA 235 HA -0.05 0.05 0.61 -0.75 4.34 4.20 1sh5B1 ALA 235 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 1sh5B1 MET 236 H -0.16 0.35 -0.45 -0.55 8.47 7.67 1sh5B1 MET 236 HA -0.02 0.14 0.88 -0.75 4.52 4.76 1sh5B1 MET 236 HB2 0.05 0.02 0.17 -0.04 2.15 2.35 1sh5B1 MET 236 HB3 0.19 -0.02 0.06 -0.04 2.03 2.21 1sh5B1 MET 236 HG2 -1.15 0.01 -0.05 -0.04 2.63 1.40 1sh5B1 MET 236 HG3 -0.21 0.03 -0.35 -0.04 2.56 1.99 1sh5B1 MET 236 HE3 -0.12 -0.02 -0.13 -0.04 2.10 1.78 1sh5B1 PRO 237 HA -0.02 0.09 0.30 -0.51 4.44 4.30 1sh5B1 PRO 237 HB2 0.06 -0.01 0.05 -0.04 2.28 2.34 1sh5B1 PRO 237 HB3 0.03 -0.02 0.07 -0.04 2.02 2.05 1sh5B1 PRO 237 HG2 0.07 -0.01 0.07 -0.04 2.03 2.12 1sh5B1 PRO 237 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 1sh5B1 PRO 237 HD2 0.19 0.08 0.21 -0.04 3.68 4.12 1sh5B1 PRO 237 HD3 0.03 0.29 -0.16 -0.04 3.65 3.77