============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 9 0.840 8.335 72.391 15.834 -99.200 -91.000 TYR 11 0.840 5.590 75.800 12.842 -99.200 -91.000 TRP 15 1.040 10.387 79.999 7.947 -99.200 -91.000 TRP6 15 1.020 10.787 77.754 8.569 -99.200 -91.000 TYR 30 0.840 -2.661 71.608 6.783 -99.200 -91.000 TYR 37 0.840 0.837 76.174 5.419 -99.200 -91.000 PHE 86 1.000 -19.341 48.692 7.585 -99.200 -91.000 PHE 92 1.000 -5.262 62.119 7.004 -99.200 -91.000 HIS 96 0.900 6.420 58.232 6.876 -99.200 -91.000 PHE 98 1.000 6.457 52.610 2.002 -99.200 -91.000 PHE 106 1.000 -7.361 51.054 11.444 -99.200 -91.000 PHE 117 1.000 -16.323 43.988 22.751 -99.200 -91.000 PHE 118 1.000 -9.164 47.102 19.662 -99.200 -91.000 PHE 143 1.000 -17.686 52.463 23.825 -99.200 -91.000 PHE 150 1.000 -23.353 60.948 18.154 -99.200 -91.000 PHE 152 1.000 -23.473 52.158 20.795 -99.200 -91.000 PHE 189 1.000 -2.534 65.318 15.337 -99.200 -91.000 TRP 193 1.040 9.724 61.091 10.838 -99.200 -91.000 TRP6 193 1.020 11.119 62.940 11.358 -99.200 -91.000 TYR 208 0.840 13.622 76.981 20.231 -99.200 -91.000 HIS 209 0.900 23.928 78.099 22.364 -99.200 -91.000 TRP 220 1.040 9.388 66.500 22.345 -99.200 -91.000 TRP6 220 1.020 7.446 67.078 23.563 -99.200 -91.000 TYR 222 0.840 14.967 60.377 30.347 -99.200 -91.000 PHE 227 1.000 19.024 65.432 29.728 -99.200 -91.000 TYR 230 0.840 20.544 70.727 26.584 -99.200 -91.000 PHE 233 1.000 13.472 71.541 18.002 -99.200 -91.000 PHE 235 1.000 15.900 67.161 14.158 -99.200 -91.000 HIS 238 0.900 15.368 60.886 9.144 -99.200 -91.000 HIS 245 0.900 21.261 73.933 17.024 -99.200 -91.000 PHE 254 1.000 12.724 54.959 24.777 -99.200 -91.000 TRP 261 1.040 23.001 58.601 14.361 -99.200 -91.000 TRP6 261 1.020 24.000 58.633 16.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr8A1 MET 1 HA 0.04 -0.06 0.16 -0.75 4.52 3.90 1sr8A1 MET 1 HB2 0.05 -0.04 0.02 -0.04 2.15 2.13 1sr8A1 MET 1 HB3 0.02 -0.01 0.04 -0.04 2.03 2.04 1sr8A1 MET 1 HG2 0.03 -0.01 -0.03 -0.04 2.63 2.58 1sr8A1 MET 1 HG3 0.05 -0.01 -0.25 -0.04 2.56 2.31 1sr8A1 MET 1 HE3 0.03 0.00 -0.03 -0.04 2.10 2.06 1sr8A1 LEU 2 H 0.09 0.14 0.08 -0.55 8.37 8.14 1sr8A1 LEU 2 HA 0.09 0.18 0.87 -0.75 4.35 4.75 1sr8A1 LEU 2 HB2 0.09 -0.00 -0.03 -0.04 1.64 1.66 1sr8A1 LEU 2 HB3 0.19 -0.04 0.14 -0.04 1.64 1.89 1sr8A1 LEU 2 HG 0.19 0.00 -0.22 -0.04 1.64 1.58 1sr8A1 LEU 2 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1sr8A1 LEU 2 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 1sr8A1 ILE 3 H 0.09 0.24 0.08 -0.55 8.25 8.11 1sr8A1 ILE 3 HA 0.10 0.28 0.91 -0.75 4.18 4.71 1sr8A1 ILE 3 HB 0.04 -0.04 -0.02 -0.04 1.89 1.83 1sr8A1 ILE 3 HG12 0.04 0.02 -0.15 -0.04 1.49 1.37 1sr8A1 ILE 3 HG13 0.07 0.06 -0.32 -0.04 1.21 0.99 1sr8A1 ILE 3 HG23 -0.02 0.02 -0.38 -0.04 0.93 0.52 1sr8A1 ILE 3 HD13 0.07 -0.03 -0.52 -0.04 0.88 0.35 1sr8A1 ASP 4 H -0.14 0.65 0.13 -0.55 8.40 8.50 1sr8A1 ASP 4 HA 0.12 0.13 0.44 -0.75 4.63 4.56 1sr8A1 ASP 4 HB2 -0.53 0.11 0.09 -0.04 2.71 2.33 1sr8A1 ASP 4 HB3 -0.80 -0.19 0.13 -0.04 2.70 1.80 1sr8A1 PRO 5 HA -0.06 0.16 0.41 -0.51 4.44 4.45 1sr8A1 PRO 5 HB2 -0.08 0.02 0.01 -0.04 2.28 2.19 1sr8A1 PRO 5 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 1sr8A1 PRO 5 HG2 -0.20 -0.12 0.05 -0.04 2.03 1.72 1sr8A1 PRO 5 HG3 -0.08 0.13 0.05 -0.04 2.03 2.09 1sr8A1 PRO 5 HD2 -0.04 -0.01 0.26 -0.04 3.68 3.85 1sr8A1 PRO 5 HD3 0.01 0.22 0.14 -0.04 3.65 3.97 1sr8A1 ILE 6 H -0.25 -0.06 -0.32 -0.55 8.25 7.06 1sr8A1 ILE 6 HA -0.22 0.32 0.93 -0.75 4.18 4.46 1sr8A1 ILE 6 HB -0.34 -0.09 0.08 -0.04 1.89 1.50 1sr8A1 ILE 6 HG12 -0.28 0.04 -0.08 -0.04 1.49 1.12 1sr8A1 ILE 6 HG13 -0.40 0.02 -0.19 -0.04 1.21 0.60 1sr8A1 ILE 6 HG23 -0.32 -0.02 -0.14 -0.04 0.93 0.41 1sr8A1 ILE 6 HD13 -0.95 -0.01 -0.05 -0.04 0.88 -0.17 1sr8A1 GLU 7 H -0.43 0.01 0.03 -0.55 8.60 7.67 1sr8A1 GLU 7 HA -0.73 0.17 0.62 -0.75 4.29 3.60 1sr8A1 GLU 7 HB2 -0.34 -0.10 0.07 -0.04 2.09 1.67 1sr8A1 GLU 7 HB3 -0.68 -0.01 0.02 -0.04 1.99 1.29 1sr8A1 GLU 7 HG2 0.08 0.25 0.15 -0.04 2.34 2.78 1sr8A1 GLU 7 HG3 -0.61 -0.02 0.05 -0.04 2.34 1.72 1sr8A1 LEU 8 H -0.30 0.11 -0.32 -0.55 8.37 7.32 1sr8A1 LEU 8 HA -0.12 0.29 0.25 -0.75 4.35 4.02 1sr8A1 LEU 8 HB2 0.27 0.14 -0.53 -0.04 1.64 1.47 1sr8A1 LEU 8 HB3 0.04 -0.02 0.11 -0.04 1.64 1.73 1sr8A1 LEU 8 HG 0.04 -0.02 -0.05 -0.04 1.64 1.57 1sr8A1 LEU 8 HD13 -0.00 0.09 -0.28 -0.04 0.93 0.69 1sr8A1 LEU 8 HD23 0.27 -0.01 -0.09 -0.04 0.89 1.01 1sr8A1 TYR 9 H -0.79 -0.11 -0.31 -0.55 8.29 6.53 1sr8A1 TYR 9 HA -0.03 0.20 0.64 -0.75 4.56 4.61 1sr8A1 TYR 9 HB2 0.25 0.09 0.06 -0.04 3.06 3.42 1sr8A1 TYR 9 HB3 -0.18 0.10 0.00 -0.04 2.98 2.86 1sr8A1 TYR 9 HD2 -0.21 0.13 -0.31 -0.04 7.15 6.71 1sr8A1 TYR 9 HE2 -0.43 -0.04 -0.05 -0.04 6.85 6.29 1sr8A1 ARG 10 H 0.41 0.18 0.15 -0.55 8.46 8.64 1sr8A1 ARG 10 HA 0.11 0.26 0.90 -0.75 4.34 4.85 1sr8A1 ARG 10 HB2 0.12 0.02 -0.03 -0.04 1.90 1.97 1sr8A1 ARG 10 HB3 0.11 -0.01 0.06 -0.04 1.80 1.93 1sr8A1 ARG 10 HG2 -0.00 0.06 -0.40 -0.04 1.67 1.29 1sr8A1 ARG 10 HG3 0.06 -0.04 0.03 -0.04 1.67 1.68 1sr8A1 ARG 10 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 1sr8A1 ARG 10 HD3 -0.07 -0.01 -0.08 -0.04 3.22 3.03 1sr8A1 TYR 11 H 0.20 0.52 0.26 -0.55 8.29 8.73 1sr8A1 TYR 11 HA -0.12 0.18 0.78 -0.75 4.56 4.65 1sr8A1 TYR 11 HB2 0.07 -0.02 0.07 -0.04 3.06 3.14 1sr8A1 TYR 11 HB3 0.07 0.03 -0.09 -0.04 2.98 2.94 1sr8A1 TYR 11 HD2 0.21 0.11 -0.14 -0.04 7.15 7.29 1sr8A1 TYR 11 HE2 0.21 0.07 -0.07 -0.04 6.85 7.02 1sr8A1 PRO 12 HA -0.30 0.06 0.43 -0.51 4.44 4.12 1sr8A1 PRO 12 HB2 -1.74 -0.07 0.06 -0.04 2.28 0.49 1sr8A1 PRO 12 HB3 -0.63 0.06 0.06 -0.04 2.02 1.47 1sr8A1 PRO 12 HG2 -2.29 0.03 -0.00 -0.04 2.03 -0.27 1sr8A1 PRO 12 HG3 -0.75 0.15 0.05 -0.04 2.03 1.44 1sr8A1 PRO 12 HD2 -1.40 0.05 0.11 -0.04 3.68 2.41 1sr8A1 PRO 12 HD3 -0.70 0.27 0.24 -0.04 3.65 3.41 1sr8A1 GLU 13 H -0.09 0.19 0.23 -0.55 8.60 8.38 1sr8A1 GLU 13 HA 0.03 0.08 0.39 -0.75 4.29 4.03 1sr8A1 GLU 13 HB2 -0.01 0.05 0.19 -0.04 2.09 2.28 1sr8A1 GLU 13 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1sr8A1 GLU 13 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 1sr8A1 GLU 13 HG3 0.02 -0.00 0.12 -0.04 2.34 2.44 1sr8A1 LYS 14 H -0.01 0.04 -0.42 -0.55 8.42 7.47 1sr8A1 LYS 14 HA 0.09 0.16 0.50 -0.75 4.32 4.31 1sr8A1 LYS 14 HB2 0.15 0.03 0.07 -0.04 1.87 2.08 1sr8A1 LYS 14 HB3 0.07 -0.01 0.04 -0.04 1.79 1.85 1sr8A1 LYS 14 HG2 -0.00 -0.12 -0.04 -0.04 1.46 1.25 1sr8A1 LYS 14 HG3 0.36 0.06 -0.19 -0.04 1.46 1.64 1sr8A1 LYS 14 HD2 0.14 0.01 -0.03 -0.04 1.69 1.77 1sr8A1 LYS 14 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1sr8A1 LYS 14 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1sr8A1 LYS 14 HE3 0.30 0.00 -0.05 -0.04 2.99 3.21 1sr8A1 TRP 15 H 0.24 0.57 -0.39 -0.55 7.97 7.83 1sr8A1 TRP 15 HA -0.03 0.17 0.61 -0.75 4.62 4.62 1sr8A1 TRP 15 HB2 0.04 0.15 -0.06 -0.04 3.23 3.32 1sr8A1 TRP 15 HB3 -0.03 0.05 -0.13 -0.04 3.23 3.07 1sr8A1 TRP 15 HD1 0.00 -0.04 -0.41 -0.04 7.22 6.73 1sr8A1 TRP 15 HE1 0.00 0.01 -0.06 -0.04 10.20 10.11 1sr8A1 TRP 15 HE3 0.14 0.06 -0.38 -0.04 7.59 7.37 1sr8A1 TRP 15 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 1sr8A1 TRP 15 HZ3 0.11 0.10 -0.00 -0.04 7.13 7.29 1sr8A1 TRP 15 HH2 0.00 0.08 0.04 -0.04 7.19 7.28 1sr8A1 ILE 16 H 0.16 0.23 -0.27 -0.55 8.25 7.82 1sr8A1 ILE 16 HA 0.06 -0.01 0.53 -0.75 4.18 4.01 1sr8A1 ILE 16 HB 0.06 0.13 0.20 -0.04 1.89 2.25 1sr8A1 ILE 16 HG12 0.08 -0.05 -0.13 -0.04 1.49 1.35 1sr8A1 ILE 16 HG13 0.11 0.10 -0.06 -0.04 1.21 1.33 1sr8A1 ILE 16 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 1sr8A1 ILE 16 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.87 1sr8A1 LYS 17 H 0.02 0.27 -0.01 -0.55 8.42 8.15 1sr8A1 LYS 17 HA 0.03 0.11 0.64 -0.75 4.32 4.34 1sr8A1 LYS 17 HB2 0.01 -0.06 0.08 -0.04 1.87 1.85 1sr8A1 LYS 17 HB3 0.02 0.12 -0.14 -0.04 1.79 1.76 1sr8A1 LYS 17 HG2 -0.02 0.22 0.01 -0.04 1.46 1.63 1sr8A1 LYS 17 HG3 -0.02 -0.11 0.20 -0.04 1.46 1.49 1sr8A1 LYS 17 HD2 -0.06 -0.03 0.06 -0.04 1.69 1.62 1sr8A1 LYS 17 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 1sr8A1 LYS 17 HE2 0.01 0.14 -0.01 -0.04 2.99 3.09 1sr8A1 LYS 17 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.93 1sr8A1 ASP 18 H 0.03 0.31 -0.09 -0.55 8.40 8.11 1sr8A1 ASP 18 HA 0.02 0.08 0.45 -0.75 4.63 4.43 1sr8A1 ASP 18 HB2 0.07 0.35 -0.49 -0.04 2.71 2.59 1sr8A1 ASP 18 HB3 0.09 -0.28 -0.05 -0.04 2.70 2.42 1sr8A1 ARG 19 H 0.01 0.24 0.17 -0.55 8.46 8.32 1sr8A1 ARG 19 HA 0.01 0.21 0.67 -0.75 4.34 4.48 1sr8A1 ASP 20 H 0.00 0.01 -0.14 -0.55 8.40 7.73 1sr8A1 ASP 20 HA -0.04 0.19 0.60 -0.75 4.63 4.62 1sr8A1 ASP 20 HB2 -0.04 0.02 0.04 -0.04 2.71 2.69 1sr8A1 ASP 20 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 1sr8A1 ALA 21 H 0.03 0.14 -0.46 -0.55 8.40 7.56 1sr8A1 ALA 21 HA 0.12 0.04 0.25 -0.75 4.34 4.00 1sr8A1 ALA 21 HB3 0.09 0.06 -0.04 -0.04 1.41 1.48 1sr8A1 GLU 22 H 0.00 0.20 -0.38 -0.55 8.60 7.87 1sr8A1 GLU 22 HA 0.01 0.13 0.58 -0.75 4.29 4.26 1sr8A1 GLU 22 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 1sr8A1 GLU 22 HB3 0.01 0.05 -0.00 -0.04 1.99 2.00 1sr8A1 GLU 22 HG2 0.01 -0.03 -0.27 -0.04 2.34 2.02 1sr8A1 GLU 22 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1sr8A1 LYS 23 H -0.04 0.18 -0.20 -0.55 8.42 7.81 1sr8A1 LYS 23 HA -0.01 0.11 0.41 -0.75 4.32 4.06 1sr8A1 LYS 23 HB2 -0.04 -0.00 0.12 -0.04 1.87 1.91 1sr8A1 LYS 23 HB3 -0.08 0.05 0.07 -0.04 1.79 1.78 1sr8A1 LYS 23 HG2 -0.03 0.00 -0.06 -0.04 1.46 1.34 1sr8A1 LYS 23 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1sr8A1 LYS 23 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1sr8A1 LYS 23 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1sr8A1 LYS 23 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1sr8A1 LYS 23 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1sr8A1 LYS 24 H -0.15 0.38 -0.21 -0.55 8.42 7.89 1sr8A1 LYS 24 HA -0.11 0.06 0.38 -0.75 4.32 3.90 1sr8A1 LYS 24 HB2 -0.43 0.07 -0.00 -0.04 1.87 1.47 1sr8A1 LYS 24 HB3 -1.10 -0.04 -0.08 -0.04 1.79 0.53 1sr8A1 LYS 24 HG2 -0.69 -0.01 -0.06 -0.04 1.46 0.65 1sr8A1 LYS 24 HG3 -0.37 0.22 0.00 -0.04 1.46 1.27 1sr8A1 LYS 24 HD2 -0.56 -0.07 -0.19 -0.04 1.69 0.83 1sr8A1 LYS 24 HD3 -1.41 -0.00 -0.15 -0.04 1.68 0.08 1sr8A1 LYS 24 HE2 -1.19 -0.01 -0.10 -0.04 2.99 1.65 1sr8A1 LYS 24 HE3 -2.03 -0.00 -0.10 -0.04 2.99 0.82 1sr8A1 VAL 25 H -0.03 0.40 -0.17 -0.55 8.24 7.90 1sr8A1 VAL 25 HA 0.07 0.16 0.48 -0.75 4.13 4.08 1sr8A1 VAL 25 HB 0.00 0.03 0.18 -0.04 2.12 2.30 1sr8A1 VAL 25 HG13 0.13 0.00 -0.20 -0.04 0.97 0.86 1sr8A1 VAL 25 HG23 -0.16 0.01 0.02 -0.04 0.95 0.78 1sr8A1 ARG 26 H 0.01 0.71 -0.08 -0.55 8.46 8.55 1sr8A1 ARG 26 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1sr8A1 ARG 26 HB2 0.02 -0.01 0.15 -0.04 1.90 2.01 1sr8A1 ARG 26 HB3 0.01 0.06 0.13 -0.04 1.80 1.97 1sr8A1 ARG 26 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 1sr8A1 ARG 26 HG3 0.02 -0.00 -0.00 -0.04 1.67 1.64 1sr8A1 ARG 26 HD2 0.01 0.02 0.11 -0.04 3.22 3.32 1sr8A1 ARG 26 HD3 0.02 -0.01 0.05 -0.04 3.22 3.23 1sr8A1 SER 27 H 0.05 0.23 -0.79 -0.55 8.46 7.40 1sr8A1 SER 27 HA 0.06 0.14 0.55 -0.75 4.49 4.49 1sr8A1 SER 27 HB2 0.11 -0.06 0.16 -0.04 3.95 4.12 1sr8A1 SER 27 HB3 0.08 0.22 0.15 -0.04 3.93 4.34 1sr8A1 GLY 28 H -0.03 0.58 -0.22 -0.55 8.43 8.21 1sr8A1 GLY 28 HA2 -0.32 -0.02 0.32 -0.51 4.01 3.48 1sr8A1 GLY 28 HA3 -0.60 0.09 0.43 -0.51 4.01 3.42 1sr8A1 LEU 29 H 0.08 0.12 -0.70 -0.55 8.37 7.32 1sr8A1 LEU 29 HA 0.03 0.11 0.67 -0.75 4.35 4.41 1sr8A1 LEU 29 HB2 0.06 0.03 0.02 -0.04 1.64 1.70 1sr8A1 LEU 29 HB3 -0.25 -0.05 0.10 -0.04 1.64 1.40 1sr8A1 LEU 29 HG 0.30 0.17 -0.15 -0.04 1.64 1.92 1sr8A1 LEU 29 HD13 0.13 -0.01 0.02 -0.04 0.93 1.03 1sr8A1 LEU 29 HD23 0.26 -0.01 -0.11 -0.04 0.89 0.99 1sr8A1 TYR 30 H 0.11 0.26 -0.15 -0.55 8.29 7.97 1sr8A1 TYR 30 HA 0.04 0.30 1.11 -0.75 4.56 5.26 1sr8A1 TYR 30 HB2 -0.07 -0.03 -0.34 -0.04 3.06 2.58 1sr8A1 TYR 30 HB3 0.03 -0.03 -0.19 -0.04 2.98 2.75 1sr8A1 TYR 30 HD2 -0.08 0.06 -0.14 -0.04 7.15 6.94 1sr8A1 TYR 30 HE2 -0.09 0.01 -0.09 -0.04 6.85 6.64 1sr8A1 ILE 31 H 0.17 0.71 0.23 -0.55 8.25 8.82 1sr8A1 ILE 31 HA 0.31 0.15 0.80 -0.75 4.18 4.69 1sr8A1 ILE 31 HB 0.11 -0.09 0.12 -0.04 1.89 1.99 1sr8A1 ILE 31 HG12 0.16 0.04 -0.09 -0.04 1.49 1.56 1sr8A1 ILE 31 HG13 0.04 -0.01 -0.24 -0.04 1.21 0.96 1sr8A1 ILE 31 HG23 0.29 0.03 -0.18 -0.04 0.93 1.03 1sr8A1 ILE 31 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.68 1sr8A1 LEU 32 H -0.15 0.17 0.03 -0.55 8.37 7.87 1sr8A1 LEU 32 HA -0.08 0.07 0.58 -0.75 4.35 4.17 1sr8A1 LEU 32 HB2 -0.15 -0.04 0.03 -0.04 1.64 1.44 1sr8A1 LEU 32 HB3 -0.74 -0.03 0.07 -0.04 1.64 0.90 1sr8A1 LEU 32 HG 0.24 0.06 -0.30 -0.04 1.64 1.60 1sr8A1 LEU 32 HD13 -0.39 0.09 0.04 -0.04 0.93 0.63 1sr8A1 LEU 32 HD23 -0.03 -0.03 -0.24 -0.04 0.89 0.55 1sr8A1 THR 33 H -0.22 0.69 0.26 -0.55 8.28 8.46 1sr8A1 THR 33 HA -0.13 0.22 0.85 -0.75 4.39 4.58 1sr8A1 THR 33 HB -0.29 -0.10 0.04 -0.04 4.32 3.93 1sr8A1 THR 33 HG23 -0.01 0.02 -0.31 -0.04 1.22 0.88 1sr8A1 GLU 34 H -1.09 0.12 0.08 -0.55 8.60 7.16 1sr8A1 GLU 34 HA -2.16 0.10 0.38 -0.75 4.29 1.86 1sr8A1 GLU 34 HB2 -0.91 -0.02 0.13 -0.04 2.09 1.25 1sr8A1 GLU 34 HB3 -0.49 -0.01 0.03 -0.04 1.99 1.47 1sr8A1 GLU 34 HG2 -0.33 0.03 -0.03 -0.04 2.34 1.97 1sr8A1 GLU 34 HG3 -0.59 0.02 0.03 -0.04 2.34 1.76 1sr8A1 ASP 35 H -0.39 -0.01 -0.33 -0.55 8.40 7.13 1sr8A1 ASP 35 HA -0.23 0.26 0.84 -0.75 4.63 4.75 1sr8A1 ASP 35 HB2 -0.12 0.01 0.11 -0.04 2.71 2.67 1sr8A1 ASP 35 HB3 -0.17 0.06 -0.11 -0.04 2.70 2.43 1sr8A1 GLY 36 H -0.31 0.40 -0.04 -0.55 8.43 7.92 1sr8A1 GLY 36 HA2 -0.20 0.03 0.28 -0.51 4.01 3.61 1sr8A1 GLY 36 HA3 -0.11 0.21 0.97 -0.51 4.01 4.57 1sr8A1 TYR 37 H 0.09 0.24 0.18 -0.55 8.29 8.25 1sr8A1 TYR 37 HA 0.03 0.21 0.90 -0.75 4.56 4.94 1sr8A1 TYR 37 HB2 0.11 -0.02 -0.05 -0.04 3.06 3.06 1sr8A1 TYR 37 HB3 0.24 0.04 -0.11 -0.04 2.98 3.12 1sr8A1 TYR 37 HD2 -0.00 -0.02 -0.21 -0.04 7.15 6.88 1sr8A1 TYR 37 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.66 1sr8A1 LEU 38 H 0.21 0.65 0.27 -0.55 8.37 8.95 1sr8A1 LEU 38 HA 0.07 0.13 0.84 -0.75 4.35 4.63 1sr8A1 LEU 38 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 1sr8A1 LEU 38 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 1sr8A1 LEU 38 HG 0.02 0.02 -0.21 -0.04 1.64 1.42 1sr8A1 LEU 38 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1sr8A1 LEU 38 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 1sr8A1 ARG 39 H 0.02 0.12 0.15 -0.55 8.46 8.19 1sr8A1 ARG 39 HA -0.22 0.35 0.99 -0.75 4.34 4.71 1sr8A1 ARG 39 HB2 -0.03 -0.16 0.13 -0.04 1.90 1.81 1sr8A1 ARG 39 HB3 -0.15 0.16 0.07 -0.04 1.80 1.84 1sr8A1 ARG 39 HG2 -0.16 0.08 -0.04 -0.04 1.67 1.51 1sr8A1 ARG 39 HG3 0.04 -0.07 -0.19 -0.04 1.67 1.41 1sr8A1 ARG 39 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1sr8A1 ARG 39 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.09 1sr8A1 ARG 40 H -0.14 0.70 0.25 -0.55 8.46 8.71 1sr8A1 ARG 40 HA -0.01 0.08 0.70 -0.75 4.34 4.35 1sr8A1 ARG 40 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 1sr8A1 ARG 40 HB3 0.10 -0.03 0.08 -0.04 1.80 1.92 1sr8A1 ARG 40 HG2 -0.07 -0.10 -0.09 -0.04 1.67 1.36 1sr8A1 ARG 40 HG3 -0.07 0.00 -0.26 -0.04 1.67 1.31 1sr8A1 ARG 40 HD2 -0.23 0.25 -0.01 -0.04 3.22 3.19 1sr8A1 ARG 40 HD3 -0.06 -0.12 -0.20 -0.04 3.22 2.80 1sr8A1 GLY 41 H 0.04 0.38 0.18 -0.55 8.43 8.48 1sr8A1 GLY 41 HA2 0.21 0.19 0.73 -0.51 4.01 4.63 1sr8A1 GLY 41 HA3 -0.03 -0.04 0.28 -0.51 4.01 3.71 1sr8A1 ILE 42 H -0.79 0.57 0.38 -0.55 8.25 7.86 1sr8A1 ILE 42 HA -0.41 0.25 1.05 -0.75 4.18 4.32 1sr8A1 ILE 42 HB -0.45 -0.03 0.03 -0.04 1.89 1.41 1sr8A1 ILE 42 HG12 -1.67 -0.02 0.23 -0.04 1.49 -0.01 1sr8A1 ILE 42 HG13 -0.58 -0.07 0.09 -0.04 1.21 0.61 1sr8A1 ILE 42 HG23 -0.49 0.04 -0.09 -0.04 0.93 0.34 1sr8A1 ILE 42 HD13 -0.34 0.04 -0.04 -0.04 0.88 0.50 1sr8A1 THR 43 H -0.29 0.44 0.06 -0.55 8.28 7.94 1sr8A1 THR 43 HA -0.16 0.15 0.43 -0.75 4.39 4.05 1sr8A1 THR 43 HB -0.12 0.12 0.27 -0.04 4.32 4.55 1sr8A1 THR 43 HG23 -0.09 -0.04 -0.26 -0.04 1.22 0.78 1sr8A1 THR 44 H -0.12 0.16 0.19 -0.55 8.28 7.96 1sr8A1 THR 44 HA -0.36 0.17 0.44 -0.75 4.39 3.89 1sr8A1 THR 44 HB 0.17 0.09 0.10 -0.04 4.32 4.65 1sr8A1 THR 44 HG23 0.14 0.05 0.08 -0.04 1.22 1.45 1sr8A1 GLY 45 H -0.15 0.34 -0.06 -0.55 8.43 8.02 1sr8A1 GLY 45 HA2 -0.12 0.10 0.33 -0.51 4.01 3.82 1sr8A1 GLY 45 HA3 -0.12 0.04 0.15 -0.51 4.01 3.57 1sr8A1 THR 46 H -0.24 0.02 -0.25 -0.55 8.28 7.26 1sr8A1 THR 46 HA -0.19 0.15 0.42 -0.75 4.39 4.01 1sr8A1 THR 46 HB -0.33 -0.02 0.12 -0.04 4.32 4.04 1sr8A1 THR 46 HG23 -0.29 0.04 -0.11 -0.04 1.22 0.81 1sr8A1 THR 47 H -0.39 0.48 -0.26 -0.55 8.28 7.56 1sr8A1 THR 47 HA -0.28 0.08 0.32 -0.75 4.39 3.76 1sr8A1 THR 47 HB -0.94 0.01 0.04 -0.04 4.32 3.39 1sr8A1 THR 47 HG23 -0.20 0.01 -0.27 -0.04 1.22 0.71 1sr8A1 ALA 48 H -0.57 0.50 -0.29 -0.55 8.40 7.49 1sr8A1 ALA 48 HA -0.14 0.03 0.31 -0.75 4.34 3.78 1sr8A1 ALA 48 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 1sr8A1 SER 49 H -0.16 0.41 -0.33 -0.55 8.46 7.83 1sr8A1 SER 49 HA -0.04 0.01 0.33 -0.75 4.49 4.04 1sr8A1 SER 49 HB2 -0.11 0.12 0.10 -0.04 3.95 4.02 1sr8A1 SER 49 HB3 -0.05 -0.02 -0.05 -0.04 3.93 3.77 1sr8A1 ALA 50 H -0.14 0.51 -0.30 -0.55 8.40 7.92 1sr8A1 ALA 50 HA -0.07 0.01 0.24 -0.75 4.34 3.78 1sr8A1 ALA 50 HB3 -0.09 0.04 -0.04 -0.04 1.41 1.28 1sr8A1 ALA 51 H -0.09 0.52 -0.33 -0.55 8.40 7.95 1sr8A1 ALA 51 HA -0.09 -0.02 0.17 -0.75 4.34 3.64 1sr8A1 ALA 51 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.23 1sr8A1 ALA 52 H -0.05 0.57 -0.25 -0.55 8.40 8.12 1sr8A1 ALA 52 HA -0.06 -0.02 0.25 -0.75 4.34 3.76 1sr8A1 ALA 52 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 1sr8A1 VAL 53 H -0.05 0.67 -0.17 -0.55 8.24 8.14 1sr8A1 VAL 53 HA -0.06 0.03 0.35 -0.75 4.13 3.69 1sr8A1 VAL 53 HB -0.04 0.06 0.03 -0.04 2.12 2.12 1sr8A1 VAL 53 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1sr8A1 VAL 53 HG23 0.00 0.06 -0.03 -0.04 0.95 0.94 1sr8A1 ALA 54 H -0.10 0.65 -0.29 -0.55 8.40 8.12 1sr8A1 ALA 54 HA -0.15 0.01 0.30 -0.75 4.34 3.75 1sr8A1 ALA 54 HB3 -0.09 -0.00 -0.11 -0.04 1.41 1.16 1sr8A1 ALA 55 H -0.14 0.56 -0.33 -0.55 8.40 7.94 1sr8A1 ALA 55 HA -0.13 -0.04 0.04 -0.75 4.34 3.46 1sr8A1 ALA 55 HB3 -0.13 0.06 -0.18 -0.04 1.41 1.12 1sr8A1 ILE 56 H -0.27 0.44 -0.28 -0.55 8.25 7.59 1sr8A1 ILE 56 HA -0.56 0.03 0.38 -0.75 4.18 3.27 1sr8A1 ILE 56 HB -0.31 0.08 0.05 -0.04 1.89 1.66 1sr8A1 ILE 56 HG12 -1.41 -0.04 -0.11 -0.04 1.49 -0.11 1sr8A1 ILE 56 HG13 -0.36 0.09 -0.06 -0.04 1.21 0.83 1sr8A1 ILE 56 HG23 -0.33 -0.01 -0.30 -0.04 0.93 0.25 1sr8A1 ILE 56 HD13 -0.12 -0.02 -0.16 -0.04 0.88 0.54 1sr8A1 ALA 57 H -0.50 0.55 -0.10 -0.55 8.40 7.80 1sr8A1 ALA 57 HA -1.72 0.06 0.41 -0.75 4.34 2.33 1sr8A1 ALA 57 HB3 -0.67 -0.00 0.04 -0.04 1.41 0.73 1sr8A1 SER 58 H -0.26 0.53 -0.34 -0.55 8.46 7.84 1sr8A1 SER 58 HA -0.12 0.45 0.41 -0.75 4.49 4.48 1sr8A1 SER 58 HB2 -0.05 -0.16 -0.04 -0.04 3.95 3.65 1sr8A1 SER 58 HB3 -0.10 0.11 0.00 -0.04 3.93 3.90 1sr8A1 LEU 59 H -0.18 0.40 -0.64 -0.55 8.37 7.40 1sr8A1 LEU 59 HA -0.02 -0.08 0.52 -0.75 4.35 4.01 1sr8A1 LEU 59 HB2 -0.06 0.27 0.15 -0.04 1.64 1.97 1sr8A1 LEU 59 HB3 0.03 -0.03 0.00 -0.04 1.64 1.61 1sr8A1 LEU 59 HG -0.10 0.13 0.12 -0.04 1.64 1.74 1sr8A1 LEU 59 HD13 0.12 -0.01 0.04 -0.04 0.93 1.04 1sr8A1 LEU 59 HD23 0.03 -0.05 -0.10 -0.04 0.89 0.73 1sr8A1 LYS 60 H -0.07 0.36 -0.10 -0.55 8.42 8.05 1sr8A1 LYS 60 HA 0.03 0.18 0.96 -0.75 4.32 4.73 1sr8A1 LYS 60 HB2 0.09 -0.05 0.23 -0.04 1.87 2.10 1sr8A1 LYS 60 HB3 0.08 -0.01 0.05 -0.04 1.79 1.87 1sr8A1 LYS 60 HG2 0.07 0.01 0.10 -0.04 1.46 1.59 1sr8A1 LYS 60 HG3 0.17 0.07 0.04 -0.04 1.46 1.69 1sr8A1 LYS 60 HD2 0.17 -0.01 0.03 -0.04 1.69 1.83 1sr8A1 LYS 60 HD3 0.42 0.02 0.08 -0.04 1.68 2.17 1sr8A1 LYS 60 HE2 0.13 0.02 0.04 -0.04 2.99 3.14 1sr8A1 LYS 60 HE3 0.53 -0.02 0.01 -0.04 2.99 3.47 1sr8A1 GLU 61 H -0.03 0.29 -0.40 -0.55 8.60 7.93 1sr8A1 GLU 61 HA 0.01 -0.05 0.31 -0.75 4.29 3.80 1sr8A1 GLU 61 HB2 0.02 -0.06 0.10 -0.04 2.09 2.11 1sr8A1 GLU 61 HB3 0.04 0.25 0.48 -0.04 1.99 2.72 1sr8A1 GLU 61 HG2 0.00 -0.01 -0.57 -0.04 2.34 1.72 1sr8A1 GLU 61 HG3 0.00 -0.02 -0.32 -0.04 2.34 1.96 1sr8A1 LYS 62 H 0.00 0.08 0.14 -0.55 8.42 8.09 1sr8A1 LYS 62 HA -0.02 0.08 0.58 -0.75 4.32 4.22 1sr8A1 LYS 62 HB2 -0.00 0.06 0.09 -0.04 1.87 1.97 1sr8A1 LYS 62 HB3 0.00 -0.01 0.15 -0.04 1.79 1.88 1sr8A1 LYS 62 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1sr8A1 LYS 62 HG3 0.00 -0.03 0.15 -0.04 1.46 1.54 1sr8A1 LYS 62 HD2 -0.00 -0.00 -0.35 -0.04 1.69 1.29 1sr8A1 LYS 62 HD3 0.00 0.03 -0.19 -0.04 1.68 1.48 1sr8A1 LYS 62 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1sr8A1 LYS 62 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1sr8A1 VAL 63 H -0.03 0.29 0.25 -0.55 8.24 8.20 1sr8A1 VAL 63 HA -0.02 0.18 0.97 -0.75 4.13 4.50 1sr8A1 VAL 63 HB -0.06 -0.06 -0.00 -0.04 2.12 1.95 1sr8A1 VAL 63 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 1sr8A1 VAL 63 HG23 -0.12 0.06 -0.28 -0.04 0.95 0.56 1sr8A1 GLU 64 H -0.01 0.01 0.26 -0.55 8.60 8.31 1sr8A1 GLU 64 HA -0.01 0.34 0.95 -0.75 4.29 4.82 1sr8A1 GLU 64 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 1sr8A1 GLU 64 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.07 1sr8A1 GLU 64 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 1sr8A1 GLU 64 HG3 -0.00 -0.05 -0.47 -0.04 2.34 1.78 1sr8A1 LYS 65 H -0.01 0.06 0.28 -0.55 8.42 8.19 1sr8A1 LYS 65 HA -0.00 0.31 0.80 -0.75 4.32 4.67 1sr8A1 LYS 65 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.76 1sr8A1 LYS 65 HB3 0.01 0.02 -0.05 -0.04 1.79 1.72 1sr8A1 LYS 65 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 1sr8A1 LYS 65 HG3 0.00 -0.01 -0.55 -0.04 1.46 0.86 1sr8A1 LYS 65 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.54 1sr8A1 LYS 65 HD3 0.01 -0.00 -0.11 -0.04 1.68 1.53 1sr8A1 LYS 65 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1sr8A1 LYS 65 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1sr8A1 VAL 66 H -0.01 0.54 0.33 -0.55 8.24 8.55 1sr8A1 VAL 66 HA 0.01 0.19 0.78 -0.75 4.13 4.36 1sr8A1 VAL 66 HB -0.01 0.05 -0.01 -0.04 2.12 2.10 1sr8A1 VAL 66 HG13 -0.05 -0.01 -0.32 -0.04 0.97 0.55 1sr8A1 VAL 66 HG23 -0.03 0.03 -0.18 -0.04 0.95 0.72 1sr8A1 LYS 67 H 0.02 0.24 0.13 -0.55 8.42 8.25 1sr8A1 LYS 67 HA 0.00 0.28 0.93 -0.75 4.32 4.78 1sr8A1 LYS 67 HB2 0.02 -0.01 -0.09 -0.04 1.87 1.74 1sr8A1 LYS 67 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 1sr8A1 LYS 67 HG2 0.01 -0.02 -0.29 -0.04 1.46 1.11 1sr8A1 LYS 67 HG3 0.01 0.01 -0.26 -0.04 1.46 1.18 1sr8A1 LYS 67 HD2 0.01 0.00 -0.10 -0.04 1.69 1.56 1sr8A1 LYS 67 HD3 0.02 0.01 -0.14 -0.04 1.68 1.53 1sr8A1 LYS 67 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 1sr8A1 LYS 67 HE3 0.02 0.00 -0.16 -0.04 2.99 2.81 1sr8A1 VAL 68 H -0.02 0.64 0.28 -0.55 8.24 8.58 1sr8A1 VAL 68 HA -0.01 0.19 0.96 -0.75 4.13 4.51 1sr8A1 VAL 68 HB -0.06 0.07 0.00 -0.04 2.12 2.10 1sr8A1 VAL 68 HG13 -0.04 -0.03 -0.38 -0.04 0.97 0.48 1sr8A1 VAL 68 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.82 1sr8A1 SER 69 H -0.02 0.12 0.10 -0.55 8.46 8.12 1sr8A1 SER 69 HA -0.00 0.09 0.50 -0.75 4.49 4.32 1sr8A1 SER 69 HB2 0.00 0.06 -0.01 -0.04 3.95 3.97 1sr8A1 SER 69 HB3 0.00 0.03 0.00 -0.04 3.93 3.93 1sr8A1 THR 70 H 0.01 0.18 -0.01 -0.55 8.28 7.91 1sr8A1 THR 70 HA -0.07 0.17 0.81 -0.75 4.39 4.54 1sr8A1 THR 70 HB -0.07 0.06 0.23 -0.04 4.32 4.50 1sr8A1 THR 70 HG23 -0.31 0.02 -0.14 -0.04 1.22 0.75 1sr8A1 PRO 71 HA 0.01 0.10 0.40 -0.51 4.44 4.44 1sr8A1 PRO 71 HB2 0.01 0.10 -0.00 -0.04 2.28 2.35 1sr8A1 PRO 71 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1sr8A1 PRO 71 HG2 -0.03 0.02 -0.25 -0.04 2.03 1.73 1sr8A1 PRO 71 HG3 -0.02 0.08 -0.06 -0.04 2.03 1.99 1sr8A1 PRO 71 HD2 -0.04 0.12 -0.47 -0.04 3.68 3.26 1sr8A1 PRO 71 HD3 -0.06 0.11 0.05 -0.04 3.65 3.71 1sr8A1 ALA 72 H 0.07 0.38 -0.10 -0.55 8.40 8.21 1sr8A1 ALA 72 HA 0.02 0.10 0.47 -0.75 4.34 4.18 1sr8A1 ALA 72 HB3 0.08 -0.03 0.10 -0.04 1.41 1.52 1sr8A1 GLY 73 H 0.05 0.32 -0.58 -0.55 8.43 7.67 1sr8A1 GLY 73 HA2 0.03 0.01 0.25 -0.51 4.01 3.80 1sr8A1 GLY 73 HA3 0.03 0.18 0.58 -0.51 4.01 4.29 1sr8A1 VAL 74 H 0.13 -0.01 -0.26 -0.55 8.24 7.55 1sr8A1 VAL 74 HA 0.07 0.21 0.84 -0.75 4.13 4.49 1sr8A1 VAL 74 HB 0.34 -0.13 -0.01 -0.04 2.12 2.27 1sr8A1 VAL 74 HG13 0.11 0.05 -0.25 -0.04 0.97 0.84 1sr8A1 VAL 74 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 1sr8A1 ASP 75 H 0.05 0.17 0.08 -0.55 8.40 8.16 1sr8A1 ASP 75 HA 0.02 0.14 0.55 -0.75 4.63 4.59 1sr8A1 ASP 75 HB2 0.03 -0.00 0.03 -0.04 2.71 2.73 1sr8A1 ASP 75 HB3 0.02 -0.02 -0.14 -0.04 2.70 2.52 1sr8A1 VAL 76 H -0.02 0.58 0.34 -0.55 8.24 8.59 1sr8A1 VAL 76 HA 0.06 0.23 1.01 -0.75 4.13 4.68 1sr8A1 VAL 76 HB -0.14 -0.09 0.01 -0.04 2.12 1.87 1sr8A1 VAL 76 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 1sr8A1 VAL 76 HG23 -0.11 0.08 -0.19 -0.04 0.95 0.69 1sr8A1 GLU 77 H 0.05 0.19 0.15 -0.55 8.60 8.44 1sr8A1 GLU 77 HA 0.01 0.30 0.91 -0.75 4.29 4.75 1sr8A1 GLU 77 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 1sr8A1 GLU 77 HB3 0.04 -0.02 0.12 -0.04 1.99 2.08 1sr8A1 GLU 77 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.08 1sr8A1 GLU 77 HG3 0.02 0.03 -0.14 -0.04 2.34 2.21 1sr8A1 VAL 78 H 0.00 0.65 0.36 -0.55 8.24 8.71 1sr8A1 VAL 78 HA 0.08 0.14 0.96 -0.75 4.13 4.57 1sr8A1 VAL 78 HB -0.03 -0.04 0.01 -0.04 2.12 2.02 1sr8A1 VAL 78 HG13 0.01 0.03 -0.13 -0.04 0.97 0.85 1sr8A1 VAL 78 HG23 -0.05 0.02 -0.25 -0.04 0.95 0.63 1sr8A1 GLU 79 H 0.06 0.12 0.18 -0.55 8.60 8.42 1sr8A1 GLU 79 HA 0.01 0.23 0.86 -0.75 4.29 4.63 1sr8A1 GLU 79 HB2 0.02 -0.08 0.19 -0.04 2.09 2.19 1sr8A1 GLU 79 HB3 0.01 0.09 0.10 -0.04 1.99 2.14 1sr8A1 GLU 79 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1sr8A1 GLU 79 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1sr8A1 VAL 80 H -0.01 0.64 0.15 -0.55 8.24 8.47 1sr8A1 VAL 80 HA -0.01 0.18 0.89 -0.75 4.13 4.44 1sr8A1 VAL 80 HB -0.05 -0.05 -0.13 -0.04 2.12 1.85 1sr8A1 VAL 80 HG13 -0.03 0.03 -0.48 -0.04 0.97 0.45 1sr8A1 VAL 80 HG23 -0.04 -0.01 -0.48 -0.04 0.95 0.38 1sr8A1 GLU 81 H -0.03 0.45 0.17 -0.55 8.60 8.64 1sr8A1 GLU 81 HA 0.00 0.20 0.89 -0.75 4.29 4.63 1sr8A1 GLU 81 HB2 0.02 -0.00 0.03 -0.04 2.09 2.09 1sr8A1 GLU 81 HB3 0.02 -0.03 0.29 -0.04 1.99 2.23 1sr8A1 GLU 81 HG2 0.06 0.02 -0.10 -0.04 2.34 2.28 1sr8A1 GLU 81 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 1sr8A1 ALA 82 H -0.01 0.42 0.11 -0.55 8.40 8.37 1sr8A1 ALA 82 HA -0.02 0.31 1.22 -0.75 4.34 5.10 1sr8A1 ALA 82 HB3 -0.07 -0.03 -0.10 -0.04 1.41 1.17 1sr8A1 GLU 83 H 0.07 0.72 0.27 -0.55 8.60 9.11 1sr8A1 GLU 83 HA 0.01 0.05 0.63 -0.75 4.29 4.23 1sr8A1 GLU 83 HB2 0.04 0.11 -0.17 -0.04 2.09 2.03 1sr8A1 GLU 83 HB3 0.08 -0.03 0.01 -0.04 1.99 2.02 1sr8A1 GLU 83 HG2 0.03 0.03 -0.18 -0.04 2.34 2.17 1sr8A1 GLU 83 HG3 0.02 -0.00 0.09 -0.04 2.34 2.41 1sr8A1 LYS 84 H 0.00 0.34 0.13 -0.55 8.42 8.34 1sr8A1 LYS 84 HA 0.01 0.18 0.32 -0.75 4.32 4.07 1sr8A1 LYS 84 HB2 0.03 0.06 -0.04 -0.04 1.87 1.88 1sr8A1 LYS 84 HB3 0.02 0.00 0.20 -0.04 1.79 1.98 1sr8A1 LYS 84 HG2 0.01 0.11 0.10 -0.04 1.46 1.64 1sr8A1 LYS 84 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 1sr8A1 LYS 84 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1sr8A1 LYS 84 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1sr8A1 LYS 84 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1sr8A1 LYS 84 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1sr8A1 GLY 85 H -0.03 0.12 -0.22 -0.55 8.43 7.76 1sr8A1 GLY 85 HA2 -0.05 0.26 0.35 -0.51 4.01 4.06 1sr8A1 GLY 85 HA3 0.04 0.08 0.56 -0.51 4.01 4.18 1sr8A1 PHE 86 H 0.12 0.26 -0.40 -0.55 8.34 7.77 1sr8A1 PHE 86 HA -0.02 0.29 1.17 -0.75 4.62 5.32 1sr8A1 PHE 86 HB2 -0.01 0.02 0.00 -0.04 3.15 3.12 1sr8A1 PHE 86 HB3 -0.01 0.10 0.13 -0.04 3.06 3.23 1sr8A1 PHE 86 HD2 -0.00 0.00 -0.05 -0.04 7.28 7.19 1sr8A1 PHE 86 HE2 0.00 -0.05 -0.08 -0.04 7.38 7.21 1sr8A1 PHE 86 HZ 0.00 -0.07 -0.04 -0.04 7.32 7.16 1sr8A1 ALA 87 H -0.79 0.55 0.40 -0.55 8.40 8.01 1sr8A1 ALA 87 HA -0.24 0.28 0.93 -0.75 4.34 4.55 1sr8A1 ALA 87 HB3 -0.18 -0.01 -0.15 -0.04 1.41 1.03 1sr8A1 ARG 88 H -0.14 0.40 0.20 -0.55 8.46 8.37 1sr8A1 ARG 88 HA -0.14 0.24 0.99 -0.75 4.34 4.68 1sr8A1 ARG 88 HB2 -0.02 0.02 -0.05 -0.04 1.90 1.80 1sr8A1 ARG 88 HB3 0.00 0.01 0.21 -0.04 1.80 1.98 1sr8A1 ARG 88 HG2 0.02 -0.03 -0.14 -0.04 1.67 1.48 1sr8A1 ARG 88 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.64 1sr8A1 ARG 88 HD2 0.13 0.02 -0.03 -0.04 3.22 3.30 1sr8A1 ARG 88 HD3 0.06 0.00 -0.03 -0.04 3.22 3.22 1sr8A1 VAL 89 H 0.02 0.73 0.36 -0.55 8.24 8.79 1sr8A1 VAL 89 HA 0.01 0.19 0.99 -0.75 4.13 4.56 1sr8A1 VAL 89 HB -0.00 -0.02 0.02 -0.04 2.12 2.07 1sr8A1 VAL 89 HG13 -0.03 0.06 -0.11 -0.04 0.97 0.86 1sr8A1 VAL 89 HG23 -0.05 -0.02 -0.39 -0.04 0.95 0.44 1sr8A1 ARG 90 H 0.05 0.24 0.15 -0.55 8.46 8.35 1sr8A1 ARG 90 HA 0.10 0.23 0.78 -0.75 4.34 4.70 1sr8A1 ARG 90 HB2 0.06 -0.03 -0.03 -0.04 1.90 1.85 1sr8A1 ARG 90 HB3 0.08 -0.02 0.04 -0.04 1.80 1.86 1sr8A1 ARG 90 HG2 0.08 0.02 -0.16 -0.04 1.67 1.57 1sr8A1 ARG 90 HG3 0.06 0.17 -0.26 -0.04 1.67 1.60 1sr8A1 ARG 90 HD2 0.06 -0.05 -0.03 -0.04 3.22 3.16 1sr8A1 ARG 90 HD3 0.05 0.00 0.05 -0.04 3.22 3.28 1sr8A1 LYS 91 H 0.10 0.59 0.17 -0.55 8.42 8.73 1sr8A1 LYS 91 HA -0.13 0.08 0.61 -0.75 4.32 4.13 1sr8A1 LYS 91 HB2 -0.08 -0.03 0.02 -0.04 1.87 1.74 1sr8A1 LYS 91 HB3 0.06 0.09 0.17 -0.04 1.79 2.06 1sr8A1 LYS 91 HG2 -0.08 -0.18 -0.53 -0.04 1.46 0.64 1sr8A1 LYS 91 HG3 -0.22 0.23 -0.02 -0.04 1.46 1.40 1sr8A1 LYS 91 HD2 -0.09 -0.14 -0.18 -0.04 1.69 1.24 1sr8A1 LYS 91 HD3 -0.01 0.15 -0.16 -0.04 1.68 1.62 1sr8A1 LYS 91 HE2 -0.10 -0.08 -0.32 -0.04 2.99 2.44 1sr8A1 LYS 91 HE3 -0.15 0.25 -0.10 -0.04 2.99 2.96 1sr8A1 PHE 92 H -0.46 0.22 0.29 -0.55 8.34 7.84 1sr8A1 PHE 92 HA -0.02 0.11 1.00 -0.75 4.62 4.96 1sr8A1 PHE 92 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.20 1sr8A1 PHE 92 HB3 -0.02 0.13 -0.01 -0.04 3.06 3.12 1sr8A1 PHE 92 HD2 -0.04 -0.03 -0.04 -0.04 7.28 7.12 1sr8A1 PHE 92 HE2 -0.06 0.18 0.09 -0.04 7.38 7.55 1sr8A1 PHE 92 HZ -0.06 0.09 -0.01 -0.04 7.32 7.31 1sr8A1 SER 93 H 0.13 0.24 0.16 -0.55 8.46 8.44 1sr8A1 SER 93 HA -0.02 0.12 0.90 -0.75 4.49 4.74 1sr8A1 SER 93 HB2 0.02 0.15 0.08 -0.04 3.95 4.16 1sr8A1 SER 93 HB3 -0.03 -0.05 0.12 -0.04 3.93 3.93 1sr8A1 GLY 94 H 0.33 0.03 -0.20 -0.55 8.43 8.04 1sr8A1 GLY 94 HA2 0.09 0.05 0.16 -0.51 4.01 3.80 1sr8A1 GLY 94 HA3 0.10 0.23 -0.02 -0.51 4.01 3.81 1sr8A1 ASP 95 H 0.04 0.66 0.30 -0.55 8.40 8.85 1sr8A1 ASP 95 HA 0.07 0.22 0.65 -0.75 4.63 4.81 1sr8A1 ASP 95 HB2 0.02 -0.00 0.19 -0.04 2.71 2.87 1sr8A1 ASP 95 HB3 0.03 -0.02 0.20 -0.04 2.70 2.87 1sr8A1 HIS 96 H 0.17 0.41 -0.55 -0.55 8.41 7.89 1sr8A1 HIS 96 HA 0.09 -0.06 0.19 -0.75 4.63 4.09 1sr8A1 HIS 96 HB2 0.03 0.14 0.05 -0.04 3.26 3.44 1sr8A1 HIS 96 HB3 0.04 -0.06 0.03 -0.04 3.20 3.17 1sr8A1 HIS 96 HD2 0.11 0.16 0.08 -0.04 6.97 7.28 1sr8A1 HIS 96 HE1 0.14 0.19 -0.03 -0.04 7.75 8.01 1sr8A1 GLU 97 H 0.03 0.64 0.22 -0.55 8.60 8.95 1sr8A1 GLU 97 HA 0.16 0.05 0.31 -0.75 4.29 4.05 1sr8A1 GLU 97 HB2 0.14 -0.03 0.17 -0.04 2.09 2.32 1sr8A1 GLU 97 HB3 0.10 -0.09 0.34 -0.04 1.99 2.30 1sr8A1 GLU 97 HG2 0.12 0.08 0.13 -0.04 2.34 2.64 1sr8A1 GLU 97 HG3 0.26 0.03 -0.23 -0.04 2.34 2.36 1sr8A1 PHE 98 H 0.89 -0.03 -0.60 -0.55 8.34 8.05 1sr8A1 PHE 98 HA 0.14 0.08 0.25 -0.75 4.62 4.33 1sr8A1 PHE 98 HB2 0.11 0.31 0.19 -0.04 3.15 3.72 1sr8A1 PHE 98 HB3 0.15 -0.09 -0.03 -0.04 3.06 3.06 1sr8A1 PHE 98 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 1sr8A1 PHE 98 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 1sr8A1 PHE 98 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 1sr8A1 ASP 99 H -0.32 0.30 0.05 -0.55 8.40 7.88 1sr8A1 ASP 99 HA -0.60 0.14 0.83 -0.75 4.63 4.24 1sr8A1 ASP 99 HB2 -0.77 0.05 0.00 -0.04 2.71 1.95 1sr8A1 ASP 99 HB3 -0.29 0.01 0.17 -0.04 2.70 2.54 1sr8A1 VAL 100 H -0.52 0.21 0.11 -0.55 8.24 7.49 1sr8A1 VAL 100 HA -0.45 0.13 0.30 -0.75 4.13 3.35 1sr8A1 VAL 100 HB -0.13 0.05 0.14 -0.04 2.12 2.15 1sr8A1 VAL 100 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.81 1sr8A1 VAL 100 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 1sr8A1 THR 101 H -0.18 -0.04 -0.40 -0.55 8.28 7.10 1sr8A1 THR 101 HA -0.04 0.29 0.88 -0.75 4.39 4.77 1sr8A1 THR 101 HB 0.01 -0.00 0.13 -0.04 4.32 4.42 1sr8A1 THR 101 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.07 1sr8A1 ASN 102 H -0.14 0.57 -0.17 -0.55 8.53 8.25 1sr8A1 ASN 102 HA -0.03 -0.06 0.34 -0.75 4.76 4.26 1sr8A1 ASN 102 HB2 -0.08 -0.12 0.15 -0.04 2.88 2.79 1sr8A1 ASN 102 HB3 -0.04 0.15 0.13 -0.04 2.79 3.00 1sr8A1 ASN 102 HD21 0.07 0.02 -0.02 -0.04 7.03 7.06 1sr8A1 ASN 102 HD22 0.06 0.05 -0.05 -0.04 7.74 7.76 1sr8A1 GLY 103 H 0.05 0.58 0.29 -0.55 8.43 8.80 1sr8A1 GLY 103 HA2 0.06 0.04 0.37 -0.51 4.01 3.98 1sr8A1 GLY 103 HA3 0.05 0.05 0.40 -0.51 4.01 3.99 1sr8A1 ILE 104 H 0.04 0.39 -0.44 -0.55 8.25 7.69 1sr8A1 ILE 104 HA 0.02 0.04 0.48 -0.75 4.18 3.97 1sr8A1 ILE 104 HB 0.02 0.11 0.07 -0.04 1.89 2.05 1sr8A1 ILE 104 HG12 -0.10 0.03 -0.05 -0.04 1.49 1.33 1sr8A1 ILE 104 HG13 -0.03 -0.01 0.04 -0.04 1.21 1.17 1sr8A1 ILE 104 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.91 1sr8A1 ILE 104 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 1sr8A1 ILE 105 H -0.00 0.05 0.20 -0.55 8.25 7.95 1sr8A1 ILE 105 HA 0.09 0.23 0.79 -0.75 4.18 4.55 1sr8A1 ILE 105 HB -0.00 -0.12 0.13 -0.04 1.89 1.86 1sr8A1 ILE 105 HG12 0.03 0.07 0.01 -0.04 1.49 1.56 1sr8A1 ILE 105 HG13 0.03 -0.00 -0.01 -0.04 1.21 1.19 1sr8A1 ILE 105 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.65 1sr8A1 ILE 105 HD13 0.05 0.01 -0.19 -0.04 0.88 0.71 1sr8A1 PHE 106 H 0.19 0.77 0.41 -0.55 8.34 9.16 1sr8A1 PHE 106 HA -0.02 0.21 1.03 -0.75 4.62 5.09 1sr8A1 PHE 106 HB2 -0.05 0.10 0.09 -0.04 3.15 3.25 1sr8A1 PHE 106 HB3 -0.04 -0.00 -0.11 -0.04 3.06 2.87 1sr8A1 PHE 106 HD2 -0.02 0.07 -0.17 -0.04 7.28 7.12 1sr8A1 PHE 106 HE2 -0.02 -0.04 -0.10 -0.04 7.38 7.19 1sr8A1 PHE 106 HZ -0.04 -0.08 -0.04 -0.04 7.32 7.12 1sr8A1 GLU 107 H -0.02 0.88 0.44 -0.55 8.60 9.35 1sr8A1 GLU 107 HA -0.16 0.38 1.23 -0.75 4.29 4.98 1sr8A1 GLU 107 HB2 0.01 -0.11 0.09 -0.04 2.09 2.04 1sr8A1 GLU 107 HB3 -0.09 0.08 0.09 -0.04 1.99 2.04 1sr8A1 GLU 107 HG2 -0.00 0.05 -0.08 -0.04 2.34 2.27 1sr8A1 GLU 107 HG3 0.01 -0.07 -0.15 -0.04 2.34 2.08 1sr8A1 ALA 108 H -0.32 0.58 0.35 -0.55 8.40 8.46 1sr8A1 ALA 108 HA -0.04 0.32 1.02 -0.75 4.34 4.88 1sr8A1 ALA 108 HB3 -0.09 0.00 -0.28 -0.04 1.41 1.00 1sr8A1 GLU 109 H 0.01 0.50 0.32 -0.55 8.60 8.88 1sr8A1 GLU 109 HA 0.08 0.37 1.18 -0.75 4.29 5.17 1sr8A1 GLU 109 HB2 0.21 -0.06 -0.06 -0.04 2.09 2.14 1sr8A1 GLU 109 HB3 0.10 -0.10 0.13 -0.04 1.99 2.08 1sr8A1 GLU 109 HG2 0.10 -0.10 -0.05 -0.04 2.34 2.25 1sr8A1 GLU 109 HG3 0.12 0.28 -0.01 -0.04 2.34 2.69 1sr8A1 VAL 110 H 0.06 0.62 0.34 -0.55 8.24 8.71 1sr8A1 VAL 110 HA 0.14 0.19 0.75 -0.75 4.13 4.44 1sr8A1 VAL 110 HB 0.30 0.02 0.09 -0.04 2.12 2.49 1sr8A1 VAL 110 HG13 -0.18 0.02 -0.08 -0.04 0.97 0.69 1sr8A1 VAL 110 HG23 0.11 0.01 0.08 -0.04 0.95 1.10 1sr8A1 CYS 111 H 0.27 0.67 0.26 -0.55 8.50 9.15 1sr8A1 CYS 111 HA 0.11 0.19 0.81 -0.75 4.58 4.94 1sr8A1 CYS 111 HB2 0.06 -0.15 0.08 -0.04 2.97 2.92 1sr8A1 CYS 111 HB3 0.09 0.07 -0.19 -0.04 2.97 2.90 1sr8A1 GLU 112 H 0.05 0.11 0.11 -0.55 8.60 8.33 1sr8A1 GLU 112 HA 0.03 0.12 0.51 -0.75 4.29 4.21 1sr8A1 GLU 112 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 1sr8A1 GLU 112 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 1sr8A1 GLU 112 HG2 0.03 -0.02 0.06 -0.04 2.34 2.36 1sr8A1 GLU 112 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1sr8A1 THR 113 H 0.03 0.01 -0.06 -0.55 8.28 7.71 1sr8A1 THR 113 HA 0.05 0.08 0.52 -0.75 4.39 4.28 1sr8A1 THR 113 HB -0.03 -0.01 0.04 -0.04 4.32 4.28 1sr8A1 THR 113 HG23 -0.14 -0.03 -0.01 -0.04 1.22 1.01 1sr8A1 SER 114 H 0.08 0.11 0.16 -0.55 8.46 8.27 1sr8A1 SER 114 HA 0.14 0.08 -0.30 -0.75 4.49 3.66 1sr8A1 SER 114 HB2 0.11 -0.04 -0.03 -0.04 3.95 3.96 1sr8A1 SER 114 HB3 0.03 0.41 0.22 -0.04 3.93 4.55 1sr8A1 GLY 115 H 0.00 0.28 0.25 -0.55 8.43 8.41 1sr8A1 GLY 115 HA2 -0.44 0.01 0.30 -0.51 4.01 3.37 1sr8A1 GLY 115 HA3 -0.49 0.18 0.78 -0.51 4.01 3.97 1sr8A1 ILE 116 H -0.83 0.20 0.15 -0.55 8.25 7.21 1sr8A1 ILE 116 HA -0.78 0.23 1.00 -0.75 4.18 3.88 1sr8A1 ILE 116 HB -0.45 -0.03 0.13 -0.04 1.89 1.50 1sr8A1 ILE 116 HG12 -1.00 -0.05 -0.18 -0.04 1.49 0.22 1sr8A1 ILE 116 HG13 -0.35 -0.03 -0.14 -0.04 1.21 0.65 1sr8A1 ILE 116 HG23 -0.58 -0.01 -0.20 -0.04 0.93 0.09 1sr8A1 ILE 116 HD13 -0.57 0.03 -0.06 -0.04 0.88 0.24 1sr8A1 PHE 117 H -0.49 0.76 0.43 -0.55 8.34 8.49 1sr8A1 PHE 117 HA -0.26 0.17 0.99 -0.75 4.62 4.76 1sr8A1 PHE 117 HB2 -0.13 -0.05 -0.02 -0.04 3.15 2.91 1sr8A1 PHE 117 HB3 -0.08 0.01 0.01 -0.04 3.06 2.95 1sr8A1 PHE 117 HD2 -0.07 -0.00 -0.20 -0.04 7.28 6.96 1sr8A1 PHE 117 HE2 -0.04 0.20 -0.21 -0.04 7.38 7.29 1sr8A1 PHE 117 HZ -0.04 0.20 -0.39 -0.04 7.32 7.05 1sr8A1 PHE 118 H 0.17 0.22 0.18 -0.55 8.34 8.36 1sr8A1 PHE 118 HA 0.05 0.28 1.07 -0.75 4.62 5.26 1sr8A1 PHE 118 HB2 0.04 -0.02 0.14 -0.04 3.15 3.26 1sr8A1 PHE 118 HB3 0.02 0.05 0.01 -0.04 3.06 3.11 1sr8A1 PHE 118 HD2 0.03 0.04 -0.04 -0.04 7.28 7.26 1sr8A1 PHE 118 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 1sr8A1 PHE 118 HZ -0.05 -0.02 -0.14 -0.04 7.32 7.08 1sr8A1 GLY 119 H 0.11 0.63 0.17 -0.55 8.43 8.79 1sr8A1 GLY 119 HA2 0.07 0.19 0.75 -0.51 4.01 4.51 1sr8A1 GLY 119 HA3 0.05 -0.07 0.33 -0.51 4.01 3.82 1sr8A1 ARG 120 H 0.02 0.10 0.13 -0.55 8.46 8.16 1sr8A1 ARG 120 HA 0.01 0.13 0.46 -0.75 4.34 4.18 1sr8A1 ARG 120 HB2 -0.00 0.03 0.08 -0.04 1.90 1.96 1sr8A1 ARG 120 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 1sr8A1 ARG 120 HG2 0.01 -0.02 0.05 -0.04 1.67 1.68 1sr8A1 ARG 120 HG3 -0.01 -0.09 -0.24 -0.04 1.67 1.29 1sr8A1 ARG 120 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.20 1sr8A1 ARG 120 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 1sr8A1 GLY 121 H -0.01 0.27 0.20 -0.55 8.43 8.35 1sr8A1 GLY 121 HA2 -0.04 -0.19 0.45 -0.51 4.01 3.72 1sr8A1 GLY 121 HA3 -0.07 0.34 0.79 -0.51 4.01 4.56 1sr8A1 VAL 122 H 0.00 0.40 -0.41 -0.55 8.24 7.68 1sr8A1 VAL 122 HA -0.04 0.12 0.71 -0.75 4.13 4.17 1sr8A1 VAL 122 HB 0.07 0.18 -0.00 -0.04 2.12 2.32 1sr8A1 VAL 122 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.68 1sr8A1 VAL 122 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 1sr8A1 GLY 123 H -0.03 0.52 -0.32 -0.55 8.43 8.05 1sr8A1 GLY 123 HA2 -0.02 0.05 -0.18 -0.51 4.01 3.35 1sr8A1 GLY 123 HA3 -0.03 0.07 -0.09 -0.51 4.01 3.45 1sr8A1 VAL 124 H -0.01 0.52 0.26 -0.55 8.24 8.46 1sr8A1 VAL 124 HA -0.02 0.22 0.89 -0.75 4.13 4.47 1sr8A1 VAL 124 HB -0.00 0.03 0.10 -0.04 2.12 2.21 1sr8A1 VAL 124 HG13 0.00 -0.02 -0.32 -0.04 0.97 0.59 1sr8A1 VAL 124 HG23 0.01 0.02 -0.24 -0.04 0.95 0.71 1sr8A1 LYS 125 H -0.02 0.90 0.21 -0.55 8.42 8.96 1sr8A1 LYS 125 HA -0.01 0.33 0.89 -0.75 4.32 4.78 1sr8A1 LYS 125 HB2 -0.02 -0.08 -0.30 -0.04 1.87 1.43 1sr8A1 LYS 125 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.70 1sr8A1 LYS 125 HG2 -0.01 -0.00 -0.24 -0.04 1.46 1.16 1sr8A1 LYS 125 HG3 -0.01 0.06 -0.10 -0.04 1.46 1.37 1sr8A1 LYS 125 HD2 -0.02 -0.06 -0.18 -0.04 1.69 1.39 1sr8A1 LYS 125 HD3 -0.02 -0.06 -0.11 -0.04 1.68 1.44 1sr8A1 LYS 125 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1sr8A1 LYS 125 HE3 -0.01 0.14 0.09 -0.04 2.99 3.17 1sr8A1 ALA 126 H -0.00 0.23 0.15 -0.55 8.40 8.23 1sr8A1 ALA 126 HA -0.00 0.04 0.35 -0.75 4.34 3.98 1sr8A1 ALA 126 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 1sr8A1 GLY 127 H 0.00 0.05 -0.26 -0.55 8.43 7.68 1sr8A1 GLY 127 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 1sr8A1 GLY 127 HA3 0.01 0.09 0.36 -0.51 4.01 3.95 1sr8A1 GLU 128 H -0.00 0.45 -0.50 -0.55 8.60 8.00 1sr8A1 GLU 128 HA 0.02 0.16 0.92 -0.75 4.29 4.63 1sr8A1 GLU 128 HB2 -0.01 0.08 0.01 -0.04 2.09 2.13 1sr8A1 GLU 128 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.98 1sr8A1 GLU 128 HG2 0.02 0.05 -0.06 -0.04 2.34 2.30 1sr8A1 GLU 128 HG3 0.01 0.13 -0.28 -0.04 2.34 2.16 1sr8A1 LYS 129 H 0.02 0.13 0.15 -0.55 8.42 8.16 1sr8A1 LYS 129 HA -0.03 0.22 0.54 -0.75 4.32 4.30 1sr8A1 LYS 129 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.92 1sr8A1 LYS 129 HB3 -0.19 -0.02 -0.07 -0.04 1.79 1.47 1sr8A1 LYS 129 HG2 0.08 -0.04 0.05 -0.04 1.46 1.52 1sr8A1 LYS 129 HG3 0.24 -0.04 0.08 -0.04 1.46 1.69 1sr8A1 LYS 129 HD2 0.07 -0.08 -0.09 -0.04 1.69 1.54 1sr8A1 LYS 129 HD3 0.02 0.10 -0.11 -0.04 1.68 1.65 1sr8A1 LYS 129 HE2 0.07 -0.12 -0.04 -0.04 2.99 2.86 1sr8A1 LYS 129 HE3 0.15 0.34 0.06 -0.04 2.99 3.50 1sr8A1 ALA 130 H -0.08 0.77 0.13 -0.55 8.40 8.67 1sr8A1 ALA 130 HA -0.08 0.10 0.42 -0.75 4.34 4.03 1sr8A1 ALA 130 HB3 -0.06 -0.01 -0.06 -0.04 1.41 1.24 1sr8A1 VAL 131 H -0.16 0.63 0.10 -0.55 8.24 8.26 1sr8A1 VAL 131 HA -0.19 0.10 0.96 -0.75 4.13 4.25 1sr8A1 VAL 131 HB -0.30 0.06 0.07 -0.04 2.12 1.91 1sr8A1 VAL 131 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.58 1sr8A1 VAL 131 HG23 -1.13 -0.01 -0.28 -0.04 0.95 -0.50 1sr8A1 SER 132 H -0.08 0.49 0.26 -0.55 8.46 8.58 1sr8A1 SER 132 HA -0.05 0.16 0.39 -0.75 4.49 4.23 1sr8A1 SER 132 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 1sr8A1 SER 132 HB3 -0.05 0.08 0.15 -0.04 3.93 4.07 1sr8A1 ARG 133 H -0.03 0.15 0.18 -0.55 8.46 8.21 1sr8A1 ARG 133 HA -0.01 0.19 0.43 -0.75 4.34 4.19 1sr8A1 ARG 133 HB2 -0.01 0.10 0.14 -0.04 1.90 2.10 1sr8A1 ARG 133 HB3 -0.01 -0.11 0.18 -0.04 1.80 1.82 1sr8A1 ARG 133 HG2 0.01 -0.00 -0.26 -0.04 1.67 1.37 1sr8A1 ARG 133 HG3 0.00 0.05 -0.00 -0.04 1.67 1.68 1sr8A1 ARG 133 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 1sr8A1 ARG 133 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1sr8A1 SER 134 H -0.02 0.02 -0.08 -0.55 8.46 7.84 1sr8A1 SER 134 HA -0.00 0.17 0.34 -0.75 4.49 4.24 1sr8A1 SER 134 HB2 -0.02 -0.24 -0.10 -0.04 3.95 3.55 1sr8A1 SER 134 HB3 -0.01 0.23 0.01 -0.04 3.93 4.12 1sr8A1 ALA 135 H -0.04 -0.06 -0.36 -0.55 8.40 7.40 1sr8A1 ALA 135 HA -0.04 0.05 0.26 -0.75 4.34 3.86 1sr8A1 ALA 135 HB3 -0.06 -0.02 -0.16 -0.04 1.41 1.13 1sr8A1 LYS 136 H -0.03 0.60 -0.28 -0.55 8.42 8.16 1sr8A1 LYS 136 HA 0.05 0.01 0.32 -0.75 4.32 3.95 1sr8A1 LYS 136 HB2 -0.02 0.10 -0.00 -0.04 1.87 1.90 1sr8A1 LYS 136 HB3 -0.00 0.06 0.12 -0.04 1.79 1.93 1sr8A1 LYS 136 HG2 0.02 0.02 -0.03 -0.04 1.46 1.44 1sr8A1 LYS 136 HG3 0.03 -0.01 -0.19 -0.04 1.46 1.24 1sr8A1 LYS 136 HD2 0.13 -0.09 0.05 -0.04 1.69 1.75 1sr8A1 LYS 136 HD3 0.11 0.01 -0.02 -0.04 1.68 1.73 1sr8A1 LYS 136 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1sr8A1 LYS 136 HE3 0.16 0.04 -0.00 -0.04 2.99 3.14 1sr8A1 LEU 137 H 0.00 0.59 -0.10 -0.55 8.37 8.32 1sr8A1 LEU 137 HA 0.02 0.05 0.40 -0.75 4.35 4.07 1sr8A1 LEU 137 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1sr8A1 LEU 137 HB3 0.01 0.00 -0.01 -0.04 1.64 1.61 1sr8A1 LEU 137 HG 0.01 0.10 0.05 -0.04 1.64 1.76 1sr8A1 LEU 137 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1sr8A1 LEU 137 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1sr8A1 GLN 138 H -0.00 0.43 -0.31 -0.55 8.47 8.05 1sr8A1 GLN 138 HA -0.00 0.04 0.30 -0.75 4.36 3.94 1sr8A1 GLN 138 HB2 -0.03 0.02 0.01 -0.04 2.15 2.12 1sr8A1 GLN 138 HB3 -0.03 0.05 0.09 -0.04 2.02 2.08 1sr8A1 GLN 138 HG2 -0.04 -0.01 -0.33 -0.04 2.40 1.98 1sr8A1 GLN 138 HG3 -0.04 0.05 -0.12 -0.04 2.39 2.23 1sr8A1 GLN 138 HE21 -0.18 -0.16 -0.00 -0.04 6.97 6.58 1sr8A1 GLN 138 HE22 -0.11 0.51 0.14 -0.04 7.69 8.19 1sr8A1 ILE 139 H 0.02 0.63 -0.09 -0.55 8.25 8.26 1sr8A1 ILE 139 HA 0.01 -0.00 0.38 -0.75 4.18 3.82 1sr8A1 ILE 139 HB 0.08 0.09 0.09 -0.04 1.89 2.11 1sr8A1 ILE 139 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 1sr8A1 ILE 139 HG13 0.02 0.23 0.08 -0.04 1.21 1.50 1sr8A1 ILE 139 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.71 1sr8A1 ILE 139 HD13 0.19 -0.04 -0.14 -0.04 0.88 0.85 1sr8A1 LEU 140 H 0.04 0.60 -0.15 -0.55 8.37 8.31 1sr8A1 LEU 140 HA 0.09 -0.00 0.35 -0.75 4.35 4.03 1sr8A1 LEU 140 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 1sr8A1 LEU 140 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 1sr8A1 LEU 140 HG 0.00 0.04 0.05 -0.04 1.64 1.69 1sr8A1 LEU 140 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1sr8A1 LEU 140 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1sr8A1 GLU 141 H 0.04 0.54 -0.29 -0.55 8.60 8.35 1sr8A1 GLU 141 HA 0.04 0.01 0.42 -0.75 4.29 4.01 1sr8A1 GLU 141 HB2 0.02 0.12 0.12 -0.04 2.09 2.31 1sr8A1 GLU 141 HB3 0.02 0.12 0.14 -0.04 1.99 2.23 1sr8A1 GLU 141 HG2 0.01 -0.05 -0.19 -0.04 2.34 2.08 1sr8A1 GLU 141 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1sr8A1 ASN 142 H 0.04 0.56 -0.10 -0.55 8.53 8.48 1sr8A1 ASN 142 HA 0.02 -0.00 0.48 -0.75 4.76 4.50 1sr8A1 ASN 142 HB2 0.03 0.12 0.16 -0.04 2.88 3.14 1sr8A1 ASN 142 HB3 0.02 -0.01 0.02 -0.04 2.79 2.77 1sr8A1 ASN 142 HD21 -0.03 0.23 0.04 -0.04 7.03 7.23 1sr8A1 ASN 142 HD22 -0.01 0.17 -0.05 -0.04 7.74 7.80 1sr8A1 PHE 143 H 0.18 0.53 -0.26 -0.55 8.34 8.23 1sr8A1 PHE 143 HA -0.00 0.00 0.35 -0.75 4.62 4.21 1sr8A1 PHE 143 HB2 -0.04 -0.02 0.01 -0.04 3.15 3.06 1sr8A1 PHE 143 HB3 -0.02 0.13 0.15 -0.04 3.06 3.28 1sr8A1 PHE 143 HD2 -0.01 0.00 -0.11 -0.04 7.28 7.12 1sr8A1 PHE 143 HE2 0.14 -0.01 -0.12 -0.04 7.38 7.36 1sr8A1 PHE 143 HZ 0.08 0.23 0.06 -0.04 7.32 7.65 1sr8A1 ILE 144 H 0.10 0.60 -0.11 -0.55 8.25 8.29 1sr8A1 ILE 144 HA -0.18 0.04 0.38 -0.75 4.18 3.67 1sr8A1 ILE 144 HB 0.02 0.11 0.18 -0.04 1.89 2.17 1sr8A1 ILE 144 HG12 0.08 -0.04 0.02 -0.04 1.49 1.51 1sr8A1 ILE 144 HG13 0.16 0.19 0.10 -0.04 1.21 1.62 1sr8A1 ILE 144 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1sr8A1 ILE 144 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 1sr8A1 LYS 145 H -0.01 0.54 -0.07 -0.55 8.42 8.32 1sr8A1 LYS 145 HA -0.04 0.01 0.39 -0.75 4.32 3.93 1sr8A1 LYS 145 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1sr8A1 LYS 145 HB3 0.00 0.06 0.17 -0.04 1.79 1.97 1sr8A1 LYS 145 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.21 1sr8A1 LYS 145 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1sr8A1 LYS 145 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1sr8A1 LYS 145 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 1sr8A1 LYS 145 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1sr8A1 LYS 145 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1sr8A1 ALA 146 H -0.02 0.66 -0.13 -0.55 8.40 8.36 1sr8A1 ALA 146 HA 0.17 -0.02 0.42 -0.75 4.34 4.16 1sr8A1 ALA 146 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1sr8A1 SER 147 H -0.21 0.73 -0.13 -0.55 8.46 8.30 1sr8A1 SER 147 HA 0.11 -0.08 0.32 -0.75 4.49 4.08 1sr8A1 SER 147 HB2 -0.28 0.06 0.16 -0.04 3.95 3.84 1sr8A1 SER 147 HB3 -0.13 0.14 0.03 -0.04 3.93 3.93 1sr8A1 ARG 148 H -0.07 0.46 -0.30 -0.55 8.46 8.00 1sr8A1 ARG 148 HA -0.03 0.05 0.56 -0.75 4.34 4.17 1sr8A1 ARG 148 HB2 -0.06 0.12 0.18 -0.04 1.90 2.10 1sr8A1 ARG 148 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.65 1sr8A1 ARG 148 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.57 1sr8A1 ARG 148 HG3 -0.05 0.05 0.03 -0.04 1.67 1.65 1sr8A1 ARG 148 HD2 -0.04 0.02 -0.08 -0.04 3.22 3.09 1sr8A1 ARG 148 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1sr8A1 GLU 149 H -0.11 0.64 0.10 -0.55 8.60 8.69 1sr8A1 GLU 149 HA -0.23 0.00 0.44 -0.75 4.29 3.74 1sr8A1 GLU 149 HB2 -0.25 0.00 0.13 -0.04 2.09 1.93 1sr8A1 GLU 149 HB3 -0.59 0.02 0.13 -0.04 1.99 1.51 1sr8A1 GLU 149 HG2 -1.23 0.03 -0.15 -0.04 2.34 0.94 1sr8A1 GLU 149 HG3 -0.40 -0.03 0.07 -0.04 2.34 1.94 1sr8A1 PHE 150 H 0.01 0.59 -0.22 -0.55 8.34 8.17 1sr8A1 PHE 150 HA 0.00 0.16 0.76 -0.75 4.62 4.78 1sr8A1 PHE 150 HB2 -0.02 0.04 -0.06 -0.04 3.15 3.07 1sr8A1 PHE 150 HB3 -0.00 -0.01 0.08 -0.04 3.06 3.09 1sr8A1 PHE 150 HD2 -0.04 0.10 0.01 -0.04 7.28 7.31 1sr8A1 PHE 150 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.26 1sr8A1 PHE 150 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 1sr8A1 ASN 151 H 0.01 0.33 -0.54 -0.55 8.53 7.78 1sr8A1 ASN 151 HA 0.03 0.07 0.37 -0.75 4.76 4.48 1sr8A1 ASN 151 HB2 0.02 -0.00 -0.10 -0.04 2.88 2.76 1sr8A1 ASN 151 HB3 0.06 0.01 0.12 -0.04 2.79 2.93 1sr8A1 ASN 151 HD21 -0.00 -0.08 0.03 -0.04 7.03 6.93 1sr8A1 ASN 151 HD22 -0.01 0.06 0.04 -0.04 7.74 7.79 1sr8A1 PHE 152 H 0.19 0.64 -0.01 -0.55 8.34 8.62 1sr8A1 PHE 152 HA 0.02 0.06 0.73 -0.75 4.62 4.68 1sr8A1 PHE 152 HB2 0.05 0.09 -0.09 -0.04 3.15 3.16 1sr8A1 PHE 152 HB3 -0.04 -0.06 0.04 -0.04 3.06 2.96 1sr8A1 PHE 152 HD2 -0.04 0.07 -0.09 -0.04 7.28 7.17 1sr8A1 PHE 152 HE2 0.17 0.02 -0.29 -0.04 7.38 7.24 1sr8A1 PHE 152 HZ 0.10 0.15 0.05 -0.04 7.32 7.58 1sr8A1 SER 153 H -0.62 0.04 0.21 -0.55 8.46 7.53 1sr8A1 SER 153 HA -0.21 0.23 0.94 -0.75 4.49 4.70 1sr8A1 SER 153 HB2 -0.11 -0.04 0.14 -0.04 3.95 3.90 1sr8A1 SER 153 HB3 -0.10 0.05 -0.09 -0.04 3.93 3.75 1sr8A1 GLY 154 H -1.85 -0.07 0.09 -0.55 8.43 6.05 1sr8A1 GLY 154 HA2 -0.19 0.21 0.55 -0.51 4.01 4.08 1sr8A1 GLY 154 HA3 -0.39 0.10 0.43 -0.51 4.01 3.64 1sr8A1 GLY 155 H 0.27 0.50 0.10 -0.55 8.43 8.75 1sr8A1 GLY 155 HA2 0.45 0.09 0.81 -0.51 4.01 4.86 1sr8A1 GLY 155 HA3 0.20 0.20 0.38 -0.51 4.01 4.29 1sr8A1 VAL 156 H -0.13 0.61 0.39 -0.55 8.24 8.56 1sr8A1 VAL 156 HA 0.11 0.31 0.96 -0.75 4.13 4.75 1sr8A1 VAL 156 HB -0.02 -0.02 -0.11 -0.04 2.12 1.92 1sr8A1 VAL 156 HG13 0.09 0.02 -0.29 -0.04 0.97 0.75 1sr8A1 VAL 156 HG23 -0.13 -0.03 -0.11 -0.04 0.95 0.64 1sr8A1 ARG 157 H 0.05 0.68 0.32 -0.55 8.46 8.96 1sr8A1 ARG 157 HA -0.01 0.22 0.98 -0.75 4.34 4.79 1sr8A1 ARG 157 HB2 0.12 -0.00 -0.07 -0.04 1.90 1.91 1sr8A1 ARG 157 HB3 0.06 0.01 0.11 -0.04 1.80 1.94 1sr8A1 ARG 157 HG2 0.04 -0.07 -0.29 -0.04 1.67 1.31 1sr8A1 ARG 157 HG3 0.04 0.02 -0.32 -0.04 1.67 1.37 1sr8A1 ARG 157 HD2 0.03 -0.08 -0.14 -0.04 3.22 2.99 1sr8A1 ARG 157 HD3 0.03 0.02 -0.20 -0.04 3.22 3.03 1sr8A1 ILE 158 H -0.18 0.90 0.44 -0.55 8.25 8.85 1sr8A1 ILE 158 HA 0.01 0.30 1.07 -0.75 4.18 4.80 1sr8A1 ILE 158 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 1sr8A1 ILE 158 HG12 -0.03 0.02 -0.11 -0.04 1.49 1.33 1sr8A1 ILE 158 HG13 -0.19 -0.00 -0.19 -0.04 1.21 0.79 1sr8A1 ILE 158 HG23 0.28 -0.02 -0.12 -0.04 0.93 1.03 1sr8A1 ILE 158 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1sr8A1 SER 159 H 0.03 0.99 0.46 -0.55 8.46 9.40 1sr8A1 SER 159 HA 0.03 0.16 0.88 -0.75 4.49 4.80 1sr8A1 SER 159 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 1sr8A1 SER 159 HB3 0.00 0.04 0.03 -0.04 3.93 3.95 1sr8A1 VAL 160 H -0.08 0.79 0.20 -0.55 8.24 8.60 1sr8A1 VAL 160 HA -0.30 0.36 1.01 -0.75 4.13 4.45 1sr8A1 VAL 160 HB -0.21 -0.09 0.18 -0.04 2.12 1.95 1sr8A1 VAL 160 HG13 -0.36 0.01 -0.00 -0.04 0.97 0.58 1sr8A1 VAL 160 HG23 -0.73 0.02 -0.27 -0.04 0.95 -0.07 1sr8A1 PRO 161 HA -0.02 0.06 0.37 -0.51 4.44 4.34 1sr8A1 PRO 161 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.29 1sr8A1 PRO 161 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 1sr8A1 PRO 161 HG2 0.02 0.08 -0.02 -0.04 2.03 2.07 1sr8A1 PRO 161 HG3 0.02 0.05 0.01 -0.04 2.03 2.06 1sr8A1 PRO 161 HD2 -0.09 0.30 0.11 -0.04 3.68 3.97 1sr8A1 PRO 161 HD3 -0.06 0.17 -0.16 -0.04 3.65 3.56 1sr8A1 ASP 162 H -0.06 0.18 -0.18 -0.55 8.40 7.79 1sr8A1 ASP 162 HA -0.02 0.22 0.93 -0.75 4.63 5.00 1sr8A1 ASP 162 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 1sr8A1 ASP 162 HB3 -0.01 -0.05 0.21 -0.04 2.70 2.81 1sr8A1 GLY 163 H -0.08 0.73 -0.22 -0.55 8.43 8.32 1sr8A1 GLY 163 HA2 -0.08 0.02 0.41 -0.51 4.01 3.86 1sr8A1 GLY 163 HA3 -0.09 0.25 0.53 -0.51 4.01 4.19 1sr8A1 GLU 164 H -0.03 0.20 -0.07 -0.55 8.60 8.16 1sr8A1 GLU 164 HA -0.02 0.01 0.09 -0.75 4.29 3.62 1sr8A1 GLU 164 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1sr8A1 GLU 164 HB3 -0.01 0.02 0.01 -0.04 1.99 1.96 1sr8A1 GLU 164 HG2 -0.01 0.00 -0.13 -0.04 2.34 2.16 1sr8A1 GLU 164 HG3 -0.01 -0.11 -0.09 -0.04 2.34 2.09 1sr8A1 GLU 165 H -0.02 0.11 -0.33 -0.55 8.60 7.82 1sr8A1 GLU 165 HA -0.00 0.10 0.49 -0.75 4.29 4.13 1sr8A1 GLU 165 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 1sr8A1 GLU 165 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 1sr8A1 GLU 165 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 1sr8A1 GLU 165 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1sr8A1 VAL 166 H -0.01 0.58 0.10 -0.55 8.24 8.35 1sr8A1 VAL 166 HA 0.01 0.05 0.31 -0.75 4.13 3.75 1sr8A1 VAL 166 HB -0.03 0.01 0.07 -0.04 2.12 2.13 1sr8A1 VAL 166 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 1sr8A1 VAL 166 HG23 -0.01 0.04 0.08 -0.04 0.95 1.02 1sr8A1 ALA 167 H -0.02 0.37 -0.79 -0.55 8.40 7.42 1sr8A1 ALA 167 HA -0.01 -0.06 0.33 -0.75 4.34 3.84 1sr8A1 ALA 167 HB3 -0.02 0.06 -0.14 -0.04 1.41 1.28 1sr8A1 LYS 168 H -0.00 0.62 -0.06 -0.55 8.42 8.42 1sr8A1 LYS 168 HA 0.00 -0.05 0.41 -0.75 4.32 3.93 1sr8A1 LYS 168 HB2 0.01 0.15 0.14 -0.04 1.87 2.12 1sr8A1 LYS 168 HB3 0.01 -0.05 0.11 -0.04 1.79 1.81 1sr8A1 LYS 168 HG2 0.00 -0.08 0.10 -0.04 1.46 1.44 1sr8A1 LYS 168 HG3 -0.00 0.26 0.24 -0.04 1.46 1.92 1sr8A1 LYS 168 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1sr8A1 LYS 168 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1sr8A1 LYS 168 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1sr8A1 LYS 168 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1sr8A1 LYS 169 H 0.01 0.39 -0.60 -0.55 8.42 7.68 1sr8A1 LYS 169 HA 0.03 0.17 0.90 -0.75 4.32 4.66 1sr8A1 LYS 169 HB2 0.06 -0.03 0.18 -0.04 1.87 2.04 1sr8A1 LYS 169 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.74 1sr8A1 LYS 169 HG2 0.03 0.31 0.06 -0.04 1.46 1.82 1sr8A1 LYS 169 HG3 0.06 -0.05 -0.02 -0.04 1.46 1.40 1sr8A1 LYS 169 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 1sr8A1 LYS 169 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1sr8A1 LYS 169 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 1sr8A1 LYS 169 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 1sr8A1 THR 170 H 0.01 0.59 -0.11 -0.55 8.28 8.22 1sr8A1 THR 170 HA 0.02 0.20 0.91 -0.75 4.39 4.77 1sr8A1 THR 170 HB -0.00 0.16 0.05 -0.04 4.32 4.49 1sr8A1 THR 170 HG23 -0.01 0.01 0.04 -0.04 1.22 1.23 1sr8A1 GLY 171 H 0.01 0.23 -0.08 -0.55 8.43 8.05 1sr8A1 GLY 171 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 1sr8A1 GLY 171 HA3 0.01 0.14 0.33 -0.51 4.01 3.98 1sr8A1 ASN 172 H -0.00 0.17 -0.76 -0.55 8.53 7.39 1sr8A1 ASN 172 HA -0.00 0.07 0.33 -0.75 4.76 4.40 1sr8A1 ASN 172 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.89 1sr8A1 ASN 172 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 1sr8A1 ASN 172 HD21 -0.02 0.21 0.02 -0.04 7.03 7.20 1sr8A1 ASN 172 HD22 -0.02 -0.13 0.01 -0.04 7.74 7.56 1sr8A1 GLU 173 H -0.00 0.03 -0.81 -0.55 8.60 7.27 1sr8A1 GLU 173 HA -0.01 0.53 0.54 -0.75 4.29 4.60 1sr8A1 GLU 173 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1sr8A1 GLU 173 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 1sr8A1 GLU 173 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1sr8A1 GLU 173 HG3 -0.00 0.07 0.10 -0.04 2.34 2.47 1sr8A1 LYS 174 H -0.00 0.62 -0.14 -0.55 8.42 8.34 1sr8A1 LYS 174 HA -0.00 0.16 0.70 -0.75 4.32 4.42 1sr8A1 LYS 174 HB2 0.00 0.09 0.10 -0.04 1.87 2.03 1sr8A1 LYS 174 HB3 0.00 -0.01 0.19 -0.04 1.79 1.93 1sr8A1 LYS 174 HG2 0.00 0.00 0.05 -0.04 1.46 1.47 1sr8A1 LYS 174 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1sr8A1 LYS 174 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1sr8A1 LYS 174 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 1sr8A1 LYS 174 HE2 0.01 0.08 0.09 -0.04 2.99 3.12 1sr8A1 LYS 174 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1sr8A1 VAL 175 H -0.00 0.31 -0.54 -0.55 8.24 7.46 1sr8A1 VAL 175 HA -0.00 0.20 0.83 -0.75 4.13 4.41 1sr8A1 VAL 175 HB -0.01 0.12 0.11 -0.04 2.12 2.30 1sr8A1 VAL 175 HG13 -0.01 -0.02 0.11 -0.04 0.97 1.01 1sr8A1 VAL 175 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1sr8A1 GLY 176 H -0.01 0.24 -0.24 -0.55 8.43 7.89 1sr8A1 GLY 176 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 1sr8A1 GLY 176 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 1sr8A1 ILE 177 H -0.01 0.20 -0.18 -0.55 8.25 7.70 1sr8A1 ILE 177 HA -0.01 0.21 0.48 -0.75 4.18 4.11 1sr8A1 ILE 177 HB -0.02 0.02 -0.05 -0.04 1.89 1.80 1sr8A1 ILE 177 HG12 -0.02 0.01 -0.21 -0.04 1.49 1.22 1sr8A1 ILE 177 HG13 -0.02 0.03 -0.22 -0.04 1.21 0.96 1sr8A1 ILE 177 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.51 1sr8A1 ILE 177 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.72 1sr8A1 LYS 178 H -0.01 0.65 0.35 -0.55 8.42 8.85 1sr8A1 LYS 178 HA -0.01 0.11 0.92 -0.75 4.32 4.58 1sr8A1 LYS 178 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.82 1sr8A1 LYS 178 HB3 -0.00 0.06 -0.06 -0.04 1.79 1.74 1sr8A1 LYS 178 HG2 -0.01 0.20 0.09 -0.04 1.46 1.70 1sr8A1 LYS 178 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 1sr8A1 LYS 178 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 1sr8A1 LYS 178 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1sr8A1 LYS 178 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1sr8A1 LYS 178 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1sr8A1 GLY 179 H -0.01 0.17 0.14 -0.55 8.43 8.19 1sr8A1 GLY 179 HA2 -0.01 0.02 0.32 -0.51 4.01 3.84 1sr8A1 GLY 179 HA3 -0.01 0.19 0.60 -0.51 4.01 4.29 1sr8A1 GLY 180 H -0.02 0.18 -0.22 -0.55 8.43 7.83 1sr8A1 GLY 180 HA2 -0.03 0.03 -0.20 -0.51 4.01 3.31 1sr8A1 GLY 180 HA3 -0.03 0.09 -0.27 -0.51 4.01 3.29 1sr8A1 ILE 181 H -0.05 0.53 0.22 -0.55 8.25 8.40 1sr8A1 ILE 181 HA -0.03 0.09 0.62 -0.75 4.18 4.11 1sr8A1 ILE 181 HB -0.02 -0.05 0.16 -0.04 1.89 1.94 1sr8A1 ILE 181 HG12 -0.10 0.13 0.15 -0.04 1.49 1.64 1sr8A1 ILE 181 HG13 -0.04 -0.01 -0.28 -0.04 1.21 0.84 1sr8A1 ILE 181 HG23 -0.04 0.03 0.01 -0.04 0.93 0.89 1sr8A1 ILE 181 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.72 1sr8A1 SER 182 H -0.02 0.07 0.17 -0.55 8.46 8.13 1sr8A1 SER 182 HA -0.05 0.37 0.79 -0.75 4.49 4.84 1sr8A1 SER 182 HB2 -0.03 -0.11 -0.00 -0.04 3.95 3.77 1sr8A1 SER 182 HB3 -0.05 0.02 -0.02 -0.04 3.93 3.84 1sr8A1 ILE 183 H -0.08 0.73 0.35 -0.55 8.25 8.70 1sr8A1 ILE 183 HA 0.04 0.08 0.80 -0.75 4.18 4.35 1sr8A1 ILE 183 HB -0.16 0.00 0.13 -0.04 1.89 1.83 1sr8A1 ILE 183 HG12 0.28 0.02 -0.20 -0.04 1.49 1.55 1sr8A1 ILE 183 HG13 -0.00 0.05 -0.32 -0.04 1.21 0.90 1sr8A1 ILE 183 HG23 -0.01 -0.01 -0.28 -0.04 0.93 0.59 1sr8A1 ILE 183 HD13 0.13 0.02 -0.16 -0.04 0.88 0.83 1sr8A1 LEU 184 H -0.04 0.17 0.11 -0.55 8.37 8.06 1sr8A1 LEU 184 HA -0.06 0.10 0.70 -0.75 4.35 4.34 1sr8A1 LEU 184 HB2 -0.04 -0.15 0.13 -0.04 1.64 1.54 1sr8A1 LEU 184 HB3 -0.05 0.12 -0.16 -0.04 1.64 1.51 1sr8A1 LEU 184 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 1sr8A1 LEU 184 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1sr8A1 LEU 184 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 1sr8A1 GLY 185 H -0.04 0.12 0.02 -0.55 8.43 7.98 1sr8A1 GLY 185 HA2 -0.04 0.03 0.39 -0.51 4.01 3.88 1sr8A1 GLY 185 HA3 -0.07 0.14 0.80 -0.51 4.01 4.37 1sr8A1 THR 186 H -0.01 0.15 0.19 -0.55 8.28 8.05 1sr8A1 THR 186 HA -0.01 0.11 0.49 -0.75 4.39 4.23 1sr8A1 THR 186 HB 0.01 0.16 0.02 -0.04 4.32 4.48 1sr8A1 THR 186 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.23 1sr8A1 THR 187 H -0.00 -0.07 0.01 -0.55 8.28 7.66 1sr8A1 THR 187 HA 0.02 0.35 0.90 -0.75 4.39 4.90 1sr8A1 THR 187 HB 0.06 0.14 0.06 -0.04 4.32 4.54 1sr8A1 THR 187 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.02 1sr8A1 GLY 188 H -0.03 -0.12 -0.09 -0.55 8.43 7.65 1sr8A1 GLY 188 HA2 -0.17 -0.06 0.29 -0.51 4.01 3.57 1sr8A1 GLY 188 HA3 -0.21 0.29 0.80 -0.51 4.01 4.38 1sr8A1 PHE 189 H 0.16 -0.02 -0.14 -0.55 8.34 7.78 1sr8A1 PHE 189 HA -0.13 0.34 1.01 -0.75 4.62 5.09 1sr8A1 PHE 189 HB2 -0.10 -0.13 -0.09 -0.04 3.15 2.79 1sr8A1 PHE 189 HB3 -0.10 0.14 -0.03 -0.04 3.06 3.03 1sr8A1 PHE 189 HD2 -0.08 -0.05 -0.22 -0.04 7.28 6.89 1sr8A1 PHE 189 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 1sr8A1 PHE 189 HZ -0.03 0.19 -0.14 -0.04 7.32 7.31 1sr8A1 VAL 190 H 0.02 0.69 -0.07 -0.55 8.24 8.33 1sr8A1 VAL 190 HA 0.01 0.04 0.76 -0.75 4.13 4.18 1sr8A1 VAL 190 HB -0.04 -0.10 -0.01 -0.04 2.12 1.94 1sr8A1 VAL 190 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 1sr8A1 VAL 190 HG23 -0.10 -0.02 -0.42 -0.04 0.95 0.36 1sr8A1 GLU 191 H -0.01 0.08 0.10 -0.55 8.60 8.22 1sr8A1 GLU 191 HA -0.24 0.19 0.46 -0.75 4.29 3.94 1sr8A1 GLU 191 HB2 -0.20 -0.02 0.06 -0.04 2.09 1.89 1sr8A1 GLU 191 HB3 -0.39 -0.07 0.12 -0.04 1.99 1.60 1sr8A1 GLU 191 HG2 -1.14 0.00 -0.09 -0.04 2.34 1.06 1sr8A1 GLU 191 HG3 -1.44 0.01 -0.27 -0.04 2.34 0.59 1sr8A1 PRO 192 HA -0.01 0.07 0.35 -0.51 4.44 4.33 1sr8A1 PRO 192 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.15 1sr8A1 PRO 192 HB3 -0.02 0.23 0.13 -0.04 2.02 2.31 1sr8A1 PRO 192 HG2 -0.20 -0.02 -0.04 -0.04 2.03 1.73 1sr8A1 PRO 192 HG3 -0.08 0.05 -0.24 -0.04 2.03 1.71 1sr8A1 PRO 192 HD2 -0.31 0.05 0.09 -0.04 3.68 3.47 1sr8A1 PRO 192 HD3 -0.12 0.23 0.21 -0.04 3.65 3.93 1sr8A1 TRP 193 H -0.29 0.45 0.15 -0.55 7.97 7.73 1sr8A1 TRP 193 HA -0.13 0.02 0.39 -0.75 4.62 4.14 1sr8A1 TRP 193 HB2 -0.58 -0.01 0.19 -0.04 3.23 2.79 1sr8A1 TRP 193 HB3 -0.09 0.03 -0.00 -0.04 3.23 3.13 1sr8A1 TRP 193 HD1 0.09 -0.00 0.06 -0.04 7.22 7.32 1sr8A1 TRP 193 HE1 0.05 -0.07 -0.03 -0.04 10.20 10.11 1sr8A1 TRP 193 HE3 -0.16 -0.01 0.00 -0.04 7.59 7.38 1sr8A1 TRP 193 HZ2 0.01 -0.08 -0.29 -0.04 7.44 7.05 1sr8A1 TRP 193 HZ3 -0.13 0.04 -0.11 -0.04 7.13 6.89 1sr8A1 TRP 193 HH2 -0.20 0.34 0.06 -0.04 7.19 7.35 1sr8A1 CYS 194 H 0.18 0.29 0.36 -0.55 8.50 8.79 1sr8A1 CYS 194 HA 0.07 0.14 0.55 -0.75 4.58 4.58 1sr8A1 CYS 194 HB2 0.04 -0.09 0.24 -0.04 2.97 3.13 1sr8A1 CYS 194 HB3 0.05 0.18 0.11 -0.04 2.97 3.27 1sr8A1 LYS 195 H 0.03 0.24 0.20 -0.55 8.42 8.34 1sr8A1 LYS 195 HA 0.00 0.11 0.50 -0.75 4.32 4.18 1sr8A1 LYS 195 HB2 0.02 0.00 0.14 -0.04 1.87 2.00 1sr8A1 LYS 195 HB3 0.02 0.08 0.06 -0.04 1.79 1.91 1sr8A1 LYS 195 HG2 0.03 0.04 0.06 -0.04 1.46 1.54 1sr8A1 LYS 195 HG3 0.03 -0.06 0.14 -0.04 1.46 1.54 1sr8A1 LYS 195 HD2 0.02 0.01 0.04 -0.04 1.69 1.73 1sr8A1 LYS 195 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 1sr8A1 LYS 195 HE2 0.03 0.05 0.03 -0.04 2.99 3.05 1sr8A1 LYS 195 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 1sr8A1 LYS 196 H 0.02 0.12 -0.02 -0.55 8.42 7.99 1sr8A1 LYS 196 HA 0.00 0.11 0.37 -0.75 4.32 4.05 1sr8A1 LYS 196 HB2 -0.00 0.05 0.10 -0.04 1.87 1.98 1sr8A1 LYS 196 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1sr8A1 LYS 196 HG2 -0.02 0.07 -0.07 -0.04 1.46 1.40 1sr8A1 LYS 196 HG3 -0.02 -0.00 -0.30 -0.04 1.46 1.09 1sr8A1 LYS 196 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 1sr8A1 LYS 196 HD3 -0.04 0.04 0.00 -0.04 1.68 1.65 1sr8A1 LYS 196 HE2 -0.08 0.09 -0.11 -0.04 2.99 2.84 1sr8A1 LYS 196 HE3 -0.11 -0.06 -0.10 -0.04 2.99 2.68 1sr8A1 LEU 197 H 0.02 0.08 -0.33 -0.55 8.37 7.59 1sr8A1 LEU 197 HA -0.01 0.08 0.41 -0.75 4.35 4.08 1sr8A1 LEU 197 HB2 -0.10 0.13 0.06 -0.04 1.64 1.70 1sr8A1 LEU 197 HB3 0.02 -0.09 0.13 -0.04 1.64 1.66 1sr8A1 LEU 197 HG -0.28 0.02 -0.29 -0.04 1.64 1.06 1sr8A1 LEU 197 HD13 -0.16 -0.00 -0.04 -0.04 0.93 0.69 1sr8A1 LEU 197 HD23 -0.98 -0.02 -0.35 -0.04 0.89 -0.49 1sr8A1 VAL 198 H 0.09 0.39 -0.05 -0.55 8.24 8.12 1sr8A1 VAL 198 HA 0.25 0.03 0.38 -0.75 4.13 4.05 1sr8A1 VAL 198 HB 0.04 0.08 0.19 -0.04 2.12 2.38 1sr8A1 VAL 198 HG13 0.19 0.01 -0.06 -0.04 0.97 1.07 1sr8A1 VAL 198 HG23 -0.22 0.03 0.08 -0.04 0.95 0.80 1sr8A1 GLU 199 H 0.07 0.51 -0.18 -0.55 8.60 8.45 1sr8A1 GLU 199 HA 0.10 0.09 0.45 -0.75 4.29 4.18 1sr8A1 GLU 199 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 1sr8A1 GLU 199 HB3 0.04 0.00 0.02 -0.04 1.99 2.01 1sr8A1 GLU 199 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 1sr8A1 GLU 199 HG3 0.04 0.33 0.06 -0.04 2.34 2.72 1sr8A1 THR 200 H 0.05 0.53 -0.07 -0.55 8.28 8.25 1sr8A1 THR 200 HA 0.15 0.01 0.48 -0.75 4.39 4.27 1sr8A1 THR 200 HB 0.06 0.04 0.17 -0.04 4.32 4.54 1sr8A1 THR 200 HG23 0.21 -0.02 -0.07 -0.04 1.22 1.30 1sr8A1 LYS 201 H 0.04 0.72 -0.05 -0.55 8.42 8.58 1sr8A1 LYS 201 HA -0.15 0.03 0.39 -0.75 4.32 3.84 1sr8A1 LYS 201 HB2 -0.16 -0.00 0.08 -0.04 1.87 1.74 1sr8A1 LYS 201 HB3 -0.26 0.07 0.01 -0.04 1.79 1.57 1sr8A1 LYS 201 HG2 -0.39 0.03 -0.06 -0.04 1.46 0.99 1sr8A1 LYS 201 HG3 -0.25 -0.03 0.04 -0.04 1.46 1.19 1sr8A1 LYS 201 HD2 -0.81 0.08 -0.03 -0.04 1.69 0.89 1sr8A1 LYS 201 HD3 -0.07 -0.15 0.00 -0.04 1.68 1.43 1sr8A1 LYS 201 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1sr8A1 LYS 201 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.65 1sr8A1 LEU 202 H 0.18 0.30 -0.44 -0.55 8.37 7.87 1sr8A1 LEU 202 HA 0.19 0.06 0.41 -0.75 4.35 4.25 1sr8A1 LEU 202 HB2 0.17 -0.00 0.02 -0.04 1.64 1.79 1sr8A1 LEU 202 HB3 0.12 0.09 0.14 -0.04 1.64 1.95 1sr8A1 LEU 202 HG 0.05 -0.01 -0.30 -0.04 1.64 1.34 1sr8A1 LEU 202 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 1sr8A1 LEU 202 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 1sr8A1 LYS 203 H 0.13 0.41 -0.15 -0.55 8.42 8.25 1sr8A1 LYS 203 HA 0.08 0.06 0.41 -0.75 4.32 4.12 1sr8A1 LYS 203 HB2 0.43 0.11 0.18 -0.04 1.87 2.55 1sr8A1 LYS 203 HB3 0.35 -0.05 0.04 -0.04 1.79 2.09 1sr8A1 LYS 203 HG2 0.13 -0.02 0.04 -0.04 1.46 1.57 1sr8A1 LYS 203 HG3 0.14 0.30 0.14 -0.04 1.46 2.00 1sr8A1 LYS 203 HD2 0.17 -0.08 0.01 -0.04 1.69 1.75 1sr8A1 LYS 203 HD3 0.28 -0.02 0.01 -0.04 1.68 1.91 1sr8A1 LYS 203 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 1sr8A1 LYS 203 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 1sr8A1 ILE 204 H 0.02 0.44 -0.19 -0.55 8.25 7.97 1sr8A1 ILE 204 HA -0.26 0.03 0.47 -0.75 4.18 3.67 1sr8A1 ILE 204 HB -0.32 0.07 0.13 -0.04 1.89 1.73 1sr8A1 ILE 204 HG12 -0.31 -0.03 0.05 -0.04 1.49 1.16 1sr8A1 ILE 204 HG13 0.09 0.27 0.06 -0.04 1.21 1.59 1sr8A1 ILE 204 HG23 -0.40 0.03 -0.07 -0.04 0.93 0.46 1sr8A1 ILE 204 HD13 -0.29 -0.03 -0.09 -0.04 0.88 0.44 1sr8A1 ALA 205 H -0.19 0.42 -0.34 -0.55 8.40 7.74 1sr8A1 ALA 205 HA -0.06 0.01 0.43 -0.75 4.34 3.96 1sr8A1 ALA 205 HB3 -0.56 0.02 0.09 -0.04 1.41 0.92 1sr8A1 MET 206 H 0.02 0.29 -0.71 -0.55 8.47 7.52 1sr8A1 MET 206 HA -0.00 0.12 0.54 -0.75 4.52 4.42 1sr8A1 MET 206 HB2 -0.02 0.16 0.10 -0.04 2.15 2.35 1sr8A1 MET 206 HB3 -0.06 -0.09 0.11 -0.04 2.03 1.96 1sr8A1 MET 206 HG2 0.02 0.39 0.08 -0.04 2.63 3.08 1sr8A1 MET 206 HG3 0.01 -0.14 0.05 -0.04 2.56 2.43 1sr8A1 MET 206 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.95 1sr8A1 GLN 207 H 0.01 0.38 -0.36 -0.55 8.47 7.95 1sr8A1 GLN 207 HA -0.14 0.04 0.52 -0.75 4.36 4.03 1sr8A1 GLN 207 HB2 -0.46 0.12 0.06 -0.04 2.15 1.83 1sr8A1 GLN 207 HB3 -0.42 -0.10 0.11 -0.04 2.02 1.58 1sr8A1 GLN 207 HG2 -0.21 -0.11 0.02 -0.04 2.40 2.06 1sr8A1 GLN 207 HG3 -0.18 0.07 0.05 -0.04 2.39 2.30 1sr8A1 GLN 207 HE21 -0.15 0.45 0.09 -0.04 6.97 7.33 1sr8A1 GLN 207 HE22 -0.08 0.55 0.29 -0.04 7.69 8.40 1sr8A1 TYR 208 H 0.25 0.37 -0.55 -0.55 8.29 7.82 1sr8A1 TYR 208 HA 0.11 0.08 0.91 -0.75 4.56 4.91 1sr8A1 TYR 208 HB2 0.22 0.12 -0.00 -0.04 3.06 3.35 1sr8A1 TYR 208 HB3 0.13 0.02 0.04 -0.04 2.98 3.13 1sr8A1 TYR 208 HD2 0.19 0.02 0.01 -0.04 7.15 7.33 1sr8A1 TYR 208 HE2 0.16 0.00 0.01 -0.04 6.85 6.98 1sr8A1 HIS 209 H 0.26 0.09 0.16 -0.55 8.41 8.38 1sr8A1 HIS 209 HA 0.18 0.14 0.56 -0.75 4.63 4.76 1sr8A1 HIS 209 HB2 0.05 0.02 0.11 -0.04 3.26 3.40 1sr8A1 HIS 209 HB3 0.04 -0.03 0.18 -0.04 3.20 3.36 1sr8A1 HIS 209 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.89 1sr8A1 HIS 209 HE1 0.03 0.10 0.03 -0.04 7.75 7.86 1sr8A1 ARG 210 H 0.10 0.07 0.13 -0.55 8.46 8.21 1sr8A1 ARG 210 HA -0.11 0.35 1.02 -0.75 4.34 4.85 1sr8A1 ARG 210 HB2 -0.25 0.15 0.28 -0.04 1.90 2.04 1sr8A1 ARG 210 HB3 -0.84 -0.01 0.03 -0.04 1.80 0.94 1sr8A1 ARG 210 HG2 -0.17 -0.02 -0.04 -0.04 1.67 1.40 1sr8A1 ARG 210 HG3 0.02 -0.12 0.04 -0.04 1.67 1.58 1sr8A1 ARG 210 HD2 -0.29 0.18 0.04 -0.04 3.22 3.11 1sr8A1 ARG 210 HD3 -0.54 -0.03 -0.05 -0.04 3.22 2.56 1sr8A1 ILE 211 H 0.11 0.88 0.39 -0.55 8.25 9.08 1sr8A1 ILE 211 HA 0.16 0.06 0.91 -0.75 4.18 4.55 1sr8A1 ILE 211 HB 0.22 0.01 -0.04 -0.04 1.89 2.05 1sr8A1 ILE 211 HG12 -0.61 0.11 -0.13 -0.04 1.49 0.81 1sr8A1 ILE 211 HG13 -0.18 -0.15 -0.01 -0.04 1.21 0.83 1sr8A1 ILE 211 HG23 0.05 0.01 -0.28 -0.04 0.93 0.67 1sr8A1 ILE 211 HD13 -0.41 0.00 -0.12 -0.04 0.88 0.31 1sr8A1 ALA 212 H 0.12 0.58 -0.12 -0.55 8.40 8.42 1sr8A1 ALA 212 HA -0.18 0.18 0.88 -0.75 4.34 4.46 1sr8A1 ALA 212 HB3 -0.06 -0.02 -0.09 -0.04 1.41 1.20 1sr8A1 ILE 213 H -0.11 0.90 0.36 -0.55 8.25 8.85 1sr8A1 ILE 213 HA 0.20 0.10 0.71 -0.75 4.18 4.44 1sr8A1 ILE 213 HB -0.19 -0.06 0.17 -0.04 1.89 1.77 1sr8A1 ILE 213 HG12 -0.26 0.02 -0.15 -0.04 1.49 1.05 1sr8A1 ILE 213 HG13 -0.15 0.07 -0.11 -0.04 1.21 0.98 1sr8A1 ILE 213 HG23 -0.20 -0.02 -0.15 -0.04 0.93 0.52 1sr8A1 ILE 213 HD13 -0.26 0.02 -0.23 -0.04 0.88 0.37 1sr8A1 THR 214 H 0.28 0.71 0.35 -0.55 8.28 9.08 1sr8A1 THR 214 HA 0.08 0.55 1.16 -0.75 4.39 5.43 1sr8A1 THR 214 HB 0.22 -0.28 -0.01 -0.04 4.32 4.21 1sr8A1 THR 214 HG23 0.15 0.07 -0.26 -0.04 1.22 1.13 1sr8A1 THR 215 H 0.13 0.25 0.38 -0.55 8.28 8.49 1sr8A1 THR 215 HA 0.07 0.25 0.76 -0.75 4.39 4.73 1sr8A1 THR 215 HB 0.09 -0.05 0.09 -0.04 4.32 4.41 1sr8A1 THR 215 HG23 0.04 0.11 -0.05 -0.04 1.22 1.28 1sr8A1 GLY 216 H 0.23 0.19 0.12 -0.55 8.43 8.42 1sr8A1 GLY 216 HA2 0.17 0.21 0.51 -0.51 4.01 4.39 1sr8A1 GLY 216 HA3 0.13 0.00 0.38 -0.51 4.01 4.02 1sr8A1 ARG 217 H 0.09 0.16 0.17 -0.55 8.46 8.32 1sr8A1 ARG 217 HA 0.11 0.21 0.39 -0.75 4.34 4.30 1sr8A1 ARG 217 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 1sr8A1 ARG 217 HB3 0.05 -0.10 0.13 -0.04 1.80 1.84 1sr8A1 ARG 217 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.50 1sr8A1 ARG 217 HG3 0.11 0.04 -0.20 -0.04 1.67 1.58 1sr8A1 ARG 217 HD2 -0.08 -0.01 0.03 -0.04 3.22 3.12 1sr8A1 ARG 217 HD3 -0.31 -0.03 -0.04 -0.04 3.22 2.80 1sr8A1 LYS 218 H 0.14 0.03 -0.08 -0.55 8.42 7.96 1sr8A1 LYS 218 HA 0.23 0.19 0.43 -0.75 4.32 4.42 1sr8A1 LYS 218 HB2 0.20 -0.08 0.04 -0.04 1.87 1.99 1sr8A1 LYS 218 HB3 0.31 0.12 0.02 -0.04 1.79 2.20 1sr8A1 LYS 218 HG2 0.07 0.09 0.03 -0.04 1.46 1.61 1sr8A1 LYS 218 HG3 -0.01 -0.14 0.08 -0.04 1.46 1.36 1sr8A1 LYS 218 HD2 -0.36 0.01 0.02 -0.04 1.69 1.31 1sr8A1 LYS 218 HD3 -0.03 0.09 0.02 -0.04 1.68 1.72 1sr8A1 LYS 218 HE2 -0.17 -0.06 0.04 -0.04 2.99 2.76 1sr8A1 LYS 218 HE3 -0.15 0.07 0.03 -0.04 2.99 2.90 1sr8A1 ALA 219 H 0.39 -0.04 -0.28 -0.55 8.40 7.92 1sr8A1 ALA 219 HA 0.19 0.10 0.34 -0.75 4.34 4.22 1sr8A1 ALA 219 HB3 0.24 0.02 0.06 -0.04 1.41 1.69 1sr8A1 TRP 220 H 0.43 0.36 -0.18 -0.55 7.97 8.03 1sr8A1 TRP 220 HA 0.09 0.09 0.33 -0.75 4.62 4.37 1sr8A1 TRP 220 HB2 0.09 -0.05 -0.03 -0.04 3.23 3.20 1sr8A1 TRP 220 HB3 0.07 0.09 0.12 -0.04 3.23 3.48 1sr8A1 TRP 220 HD1 0.03 -0.09 -0.47 -0.04 7.22 6.64 1sr8A1 TRP 220 HE1 -0.17 0.49 -0.06 -0.04 10.20 10.42 1sr8A1 TRP 220 HE3 0.02 -0.04 -0.20 -0.04 7.59 7.34 1sr8A1 TRP 220 HZ2 -0.14 0.24 -0.14 -0.04 7.44 7.37 1sr8A1 TRP 220 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.00 1sr8A1 TRP 220 HH2 -0.07 0.06 -0.07 -0.04 7.19 7.07 1sr8A1 LEU 221 H 0.42 0.40 -0.22 -0.55 8.37 8.42 1sr8A1 LEU 221 HA 0.03 0.12 0.41 -0.75 4.35 4.15 1sr8A1 LEU 221 HB2 0.24 0.05 0.17 -0.04 1.64 2.06 1sr8A1 LEU 221 HB3 0.15 0.00 -0.00 -0.04 1.64 1.74 1sr8A1 LEU 221 HG 0.46 0.07 0.04 -0.04 1.64 2.18 1sr8A1 LEU 221 HD13 0.17 -0.04 -0.04 -0.04 0.93 0.98 1sr8A1 LEU 221 HD23 0.30 0.02 -0.00 -0.04 0.89 1.17 1sr8A1 TYR 222 H 0.27 0.32 -0.27 -0.55 8.29 8.06 1sr8A1 TYR 222 HA -0.01 0.04 0.41 -0.75 4.56 4.25 1sr8A1 TYR 222 HB2 0.04 -0.02 0.10 -0.04 3.06 3.14 1sr8A1 TYR 222 HB3 0.03 0.12 0.14 -0.04 2.98 3.23 1sr8A1 TYR 222 HD2 0.04 0.02 -0.12 -0.04 7.15 7.05 1sr8A1 TYR 222 HE2 0.03 0.02 -0.08 -0.04 6.85 6.79 1sr8A1 ALA 223 H 0.14 0.56 -0.11 -0.55 8.40 8.44 1sr8A1 ALA 223 HA 0.26 -0.03 0.32 -0.75 4.34 4.14 1sr8A1 ALA 223 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1sr8A1 ARG 224 H -0.29 0.42 -0.29 -0.55 8.46 7.75 1sr8A1 ARG 224 HA -0.32 0.12 0.31 -0.75 4.34 3.69 1sr8A1 ARG 224 HB2 -0.34 0.08 0.14 -0.04 1.90 1.74 1sr8A1 ARG 224 HB3 -0.35 -0.03 -0.02 -0.04 1.80 1.37 1sr8A1 ARG 224 HG2 -1.21 0.01 0.06 -0.04 1.67 0.48 1sr8A1 ARG 224 HG3 -1.50 -0.12 -0.05 -0.04 1.67 -0.05 1sr8A1 ARG 224 HD2 -0.54 0.05 0.05 -0.04 3.22 2.74 1sr8A1 ARG 224 HD3 -1.25 0.02 -0.01 -0.04 3.22 1.95 1sr8A1 LYS 225 H -0.22 0.26 -0.45 -0.55 8.42 7.46 1sr8A1 LYS 225 HA -0.17 0.10 0.61 -0.75 4.32 4.11 1sr8A1 LYS 225 HB2 -0.14 0.00 0.08 -0.04 1.87 1.77 1sr8A1 LYS 225 HB3 -0.28 0.04 0.18 -0.04 1.79 1.68 1sr8A1 LYS 225 HG2 -0.22 -0.01 -0.16 -0.04 1.46 1.03 1sr8A1 LYS 225 HG3 -0.14 0.00 0.03 -0.04 1.46 1.31 1sr8A1 LYS 225 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.57 1sr8A1 LYS 225 HD3 -0.10 -0.05 -0.02 -0.04 1.68 1.47 1sr8A1 LYS 225 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1sr8A1 LYS 225 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.89 1sr8A1 LYS 226 H -0.48 0.62 0.12 -0.55 8.42 8.13 1sr8A1 LYS 226 HA -0.48 0.12 0.64 -0.75 4.32 3.85 1sr8A1 LYS 226 HB2 -1.12 -0.01 -0.02 -0.04 1.87 0.68 1sr8A1 LYS 226 HB3 -1.04 -0.05 0.05 -0.04 1.79 0.72 1sr8A1 LYS 226 HG2 -1.18 0.09 0.06 -0.04 1.46 0.39 1sr8A1 LYS 226 HG3 -1.15 -0.09 -0.02 -0.04 1.46 0.17 1sr8A1 LYS 226 HD2 -0.37 -0.02 -0.02 -0.04 1.69 1.25 1sr8A1 LYS 226 HD3 -0.40 0.10 -0.24 -0.04 1.68 1.09 1sr8A1 LYS 226 HE2 -0.36 -0.01 -0.04 -0.04 2.99 2.54 1sr8A1 LYS 226 HE3 -0.22 -0.05 -0.03 -0.04 2.99 2.65 1sr8A1 PHE 227 H -0.18 0.60 -0.22 -0.55 8.34 8.00 1sr8A1 PHE 227 HA 0.02 0.11 0.72 -0.75 4.62 4.72 1sr8A1 PHE 227 HB2 -0.08 0.04 0.08 -0.04 3.15 3.15 1sr8A1 PHE 227 HB3 0.09 -0.06 0.03 -0.04 3.06 3.08 1sr8A1 PHE 227 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.10 1sr8A1 PHE 227 HE2 0.04 -0.05 -0.12 -0.04 7.38 7.21 1sr8A1 PHE 227 HZ 0.01 -0.05 -0.10 -0.04 7.32 7.14 1sr8A1 PRO 228 HA -0.06 0.17 0.41 -0.51 4.44 4.45 1sr8A1 PRO 228 HB2 -0.05 -0.04 -0.01 -0.04 2.28 2.14 1sr8A1 PRO 228 HB3 -0.08 0.15 0.12 -0.04 2.02 2.17 1sr8A1 PRO 228 HG2 -0.02 -0.09 -0.00 -0.04 2.03 1.88 1sr8A1 PRO 228 HG3 -0.06 0.03 0.01 -0.04 2.03 1.96 1sr8A1 PRO 228 HD2 -0.06 0.13 -0.26 -0.04 3.68 3.44 1sr8A1 PRO 228 HD3 -0.14 0.32 -0.34 -0.04 3.65 3.46 1sr8A1 GLU 229 H 0.06 0.05 -0.34 -0.55 8.60 7.82 1sr8A1 GLU 229 HA -0.04 0.14 0.47 -0.75 4.29 4.11 1sr8A1 GLU 229 HB2 -0.09 -0.02 0.13 -0.04 2.09 2.07 1sr8A1 GLU 229 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 1sr8A1 GLU 229 HG2 -0.36 0.04 -0.28 -0.04 2.34 1.69 1sr8A1 GLU 229 HG3 -0.11 -0.03 -0.04 -0.04 2.34 2.12 1sr8A1 TYR 230 H 0.14 0.54 -0.55 -0.55 8.29 7.87 1sr8A1 TYR 230 HA -0.02 0.11 0.57 -0.75 4.56 4.47 1sr8A1 TYR 230 HB2 -0.01 0.21 -0.06 -0.04 3.06 3.16 1sr8A1 TYR 230 HB3 -0.06 -0.12 -0.43 -0.04 2.98 2.33 1sr8A1 TYR 230 HD2 0.01 0.01 -0.26 -0.04 7.15 6.86 1sr8A1 TYR 230 HE2 -0.02 -0.00 -0.27 -0.04 6.85 6.52 1sr8A1 GLN 231 H 0.02 0.68 0.19 -0.55 8.47 8.82 1sr8A1 GLN 231 HA -0.26 0.17 0.55 -0.75 4.36 4.06 1sr8A1 GLN 231 HB2 -0.46 0.01 0.15 -0.04 2.15 1.81 1sr8A1 GLN 231 HB3 -0.09 -0.04 0.19 -0.04 2.02 2.04 1sr8A1 GLN 231 HG2 -1.97 -0.06 -0.02 -0.04 2.40 0.31 1sr8A1 GLN 231 HG3 -0.98 0.04 -0.16 -0.04 2.39 1.24 1sr8A1 GLN 231 HE21 -0.18 0.04 -0.02 -0.04 6.97 6.76 1sr8A1 GLN 231 HE22 -0.37 -0.02 -0.12 -0.04 7.69 7.14 1sr8A1 PRO 232 HA -0.04 0.04 0.68 -0.51 4.44 4.61 1sr8A1 PRO 232 HB2 -1.06 -0.11 0.01 -0.04 2.28 1.08 1sr8A1 PRO 232 HB3 -0.45 0.01 0.01 -0.04 2.02 1.55 1sr8A1 PRO 232 HG2 -0.43 0.04 0.15 -0.04 2.03 1.74 1sr8A1 PRO 232 HG3 -0.79 0.03 0.08 -0.04 2.03 1.30 1sr8A1 PRO 232 HD2 -0.32 0.05 0.25 -0.04 3.68 3.62 1sr8A1 PRO 232 HD3 -0.26 0.48 0.33 -0.04 3.65 4.16 1sr8A1 PHE 233 H 0.32 0.65 0.42 -0.55 8.34 9.18 1sr8A1 PHE 233 HA 0.36 0.13 0.83 -0.75 4.62 5.18 1sr8A1 PHE 233 HB2 0.40 0.09 0.04 -0.04 3.15 3.63 1sr8A1 PHE 233 HB3 0.31 -0.07 -0.09 -0.04 3.06 3.18 1sr8A1 PHE 233 HD2 0.10 -0.01 -0.05 -0.04 7.28 7.28 1sr8A1 PHE 233 HE2 -0.16 -0.02 -0.07 -0.04 7.38 7.09 1sr8A1 PHE 233 HZ 0.10 0.03 -0.14 -0.04 7.32 7.27 1sr8A1 VAL 234 H 0.28 0.22 0.10 -0.55 8.24 8.29 1sr8A1 VAL 234 HA 0.33 0.18 0.91 -0.75 4.13 4.80 1sr8A1 VAL 234 HB 0.15 0.03 0.08 -0.04 2.12 2.34 1sr8A1 VAL 234 HG13 0.35 -0.05 -0.30 -0.04 0.97 0.94 1sr8A1 VAL 234 HG23 0.06 0.01 -0.24 -0.04 0.95 0.73 1sr8A1 PHE 235 H 0.35 0.69 0.21 -0.55 8.34 9.04 1sr8A1 PHE 235 HA 0.42 0.19 0.83 -0.75 4.62 5.30 1sr8A1 PHE 235 HB2 0.03 0.05 -0.14 -0.04 3.15 3.05 1sr8A1 PHE 235 HB3 0.00 -0.01 -0.21 -0.04 3.06 2.80 1sr8A1 PHE 235 HD2 0.15 -0.03 -0.16 -0.04 7.28 7.19 1sr8A1 PHE 235 HE2 -0.02 0.10 -0.11 -0.04 7.38 7.30 1sr8A1 PHE 235 HZ -0.17 0.12 -0.45 -0.04 7.32 6.78 1sr8A1 GLY 236 H 0.15 0.11 0.05 -0.55 8.43 8.19 1sr8A1 GLY 236 HA2 -0.06 0.26 0.48 -0.51 4.01 4.19 1sr8A1 GLY 236 HA3 -0.45 -0.04 0.43 -0.51 4.01 3.44 1sr8A1 VAL 237 H -0.59 0.13 0.23 -0.55 8.24 7.46 1sr8A1 VAL 237 HA -0.11 0.18 0.74 -0.75 4.13 4.19 1sr8A1 VAL 237 HB -0.07 0.08 0.10 -0.04 2.12 2.19 1sr8A1 VAL 237 HG13 -0.11 -0.01 0.02 -0.04 0.97 0.83 1sr8A1 VAL 237 HG23 -0.53 0.00 -0.06 -0.04 0.95 0.32 1sr8A1 HIS 238 H -0.41 0.52 -0.08 -0.55 8.41 7.89 1sr8A1 HIS 238 HA -0.01 0.10 0.56 -0.75 4.63 4.53 1sr8A1 HIS 238 HB2 0.04 0.13 0.21 -0.04 3.26 3.60 1sr8A1 HIS 238 HB3 0.05 -0.04 0.16 -0.04 3.20 3.32 1sr8A1 HIS 238 HD2 -1.36 0.09 -0.02 -0.04 6.97 5.64 1sr8A1 HIS 238 HE1 -0.07 0.03 -0.06 -0.04 7.75 7.61 1sr8A1 ILE 239 H -0.21 0.43 -0.59 -0.55 8.25 7.33 1sr8A1 ILE 239 HA -0.32 0.08 0.31 -0.75 4.18 3.49 1sr8A1 ILE 239 HB -1.69 0.04 -0.03 -0.04 1.89 0.16 1sr8A1 ILE 239 HG12 -0.44 0.00 -0.22 -0.04 1.49 0.80 1sr8A1 ILE 239 HG13 -0.40 0.02 -0.27 -0.04 1.21 0.52 1sr8A1 ILE 239 HG23 -1.05 0.02 -0.26 -0.04 0.93 -0.40 1sr8A1 ILE 239 HD13 -0.80 -0.01 -0.14 -0.04 0.88 -0.11 1sr8A1 ASP 240 H 0.03 0.15 -0.07 -0.55 8.40 7.96 1sr8A1 ASP 240 HA 0.09 0.15 0.30 -0.75 4.63 4.42 1sr8A1 ASP 240 HB2 0.14 -0.08 0.03 -0.04 2.71 2.75 1sr8A1 ASP 240 HB3 0.12 0.07 -0.04 -0.04 2.70 2.82 1sr8A1 GLU 241 H 0.03 0.03 -0.41 -0.55 8.60 7.71 1sr8A1 GLU 241 HA 0.01 0.10 0.38 -0.75 4.29 4.03 1sr8A1 GLU 241 HB2 0.10 0.09 0.05 -0.04 2.09 2.29 1sr8A1 GLU 241 HB3 0.08 0.06 -0.09 -0.04 1.99 1.99 1sr8A1 GLU 241 HG2 0.09 -0.07 -0.03 -0.04 2.34 2.30 1sr8A1 GLU 241 HG3 0.09 -0.05 -0.03 -0.04 2.34 2.31 1sr8A1 ALA 242 H -0.27 0.22 -0.21 -0.55 8.40 7.60 1sr8A1 ALA 242 HA -0.56 0.04 0.37 -0.75 4.34 3.43 1sr8A1 ALA 242 HB3 -1.09 0.02 0.03 -0.04 1.41 0.33 1sr8A1 LEU 243 H -0.17 0.38 -0.43 -0.55 8.37 7.59 1sr8A1 LEU 243 HA -0.10 0.05 0.33 -0.75 4.35 3.88 1sr8A1 LEU 243 HB2 -0.03 0.13 0.08 -0.04 1.64 1.78 1sr8A1 LEU 243 HB3 -0.02 0.02 0.07 -0.04 1.64 1.68 1sr8A1 LEU 243 HG -0.21 0.09 -0.11 -0.04 1.64 1.37 1sr8A1 LEU 243 HD13 0.05 -0.04 -0.12 -0.04 0.93 0.79 1sr8A1 LEU 243 HD23 -0.12 0.00 -0.11 -0.04 0.89 0.62 1sr8A1 LYS 244 H -0.06 0.40 -0.66 -0.55 8.42 7.55 1sr8A1 LYS 244 HA -0.00 0.05 0.46 -0.75 4.32 4.07 1sr8A1 LYS 244 HB2 -0.01 0.10 0.03 -0.04 1.87 1.95 1sr8A1 LYS 244 HB3 -0.00 -0.10 0.06 -0.04 1.79 1.71 1sr8A1 LYS 244 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 1sr8A1 LYS 244 HG3 -0.00 0.11 0.07 -0.04 1.46 1.60 1sr8A1 LYS 244 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1sr8A1 LYS 244 HD3 0.01 -0.04 0.00 -0.04 1.68 1.62 1sr8A1 LYS 244 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1sr8A1 LYS 244 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 1sr8A1 HIS 245 H 0.02 0.40 -0.30 -0.55 8.41 7.99 1sr8A1 HIS 245 HA -0.04 0.00 0.40 -0.75 4.63 4.23 1sr8A1 HIS 245 HB2 -0.13 0.01 0.11 -0.04 3.26 3.22 1sr8A1 HIS 245 HB3 -0.09 -0.01 0.00 -0.04 3.20 3.06 1sr8A1 HIS 245 HD2 -0.06 -0.10 -0.29 -0.04 6.97 6.48 1sr8A1 HIS 245 HE1 -0.03 0.09 0.14 -0.04 7.75 7.90 1sr8A1 PRO 246 HA -0.01 0.20 0.65 -0.51 4.44 4.77 1sr8A1 PRO 246 HB2 -0.04 -0.05 0.12 -0.04 2.28 2.27 1sr8A1 PRO 246 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 1sr8A1 PRO 246 HG2 -0.23 0.04 0.03 -0.04 2.03 1.82 1sr8A1 PRO 246 HG3 -0.15 -0.03 0.08 -0.04 2.03 1.89 1sr8A1 PRO 246 HD2 -0.81 0.08 0.22 -0.04 3.68 3.13 1sr8A1 PRO 246 HD3 -0.20 0.16 0.23 -0.04 3.65 3.80 1sr8A1 GLY 247 H 0.27 0.06 -0.25 -0.55 8.43 7.97 1sr8A1 GLY 247 HA2 -0.00 0.07 0.72 -0.51 4.01 4.28 1sr8A1 GLY 247 HA3 -0.02 0.19 0.49 -0.51 4.01 4.16 1sr8A1 GLU 248 H -0.56 0.46 0.23 -0.55 8.60 8.18 1sr8A1 GLU 248 HA -0.03 0.12 0.75 -0.75 4.29 4.38 1sr8A1 GLU 248 HB2 -0.20 -0.07 0.15 -0.04 2.09 1.92 1sr8A1 GLU 248 HB3 0.08 -0.01 -0.00 -0.04 1.99 2.02 1sr8A1 GLU 248 HG2 -0.19 -0.01 -0.02 -0.04 2.34 2.08 1sr8A1 GLU 248 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.26 1sr8A1 LYS 249 H -0.01 0.24 0.22 -0.55 8.42 8.32 1sr8A1 LYS 249 HA -0.06 0.34 1.13 -0.75 4.32 4.97 1sr8A1 LYS 249 HB2 -0.07 0.02 0.02 -0.04 1.87 1.80 1sr8A1 LYS 249 HB3 -0.14 -0.08 -0.09 -0.04 1.79 1.44 1sr8A1 LYS 249 HG2 -0.19 -0.03 -0.16 -0.04 1.46 1.03 1sr8A1 LYS 249 HG3 -0.07 -0.05 -0.61 -0.04 1.46 0.69 1sr8A1 LYS 249 HD2 -0.07 -0.13 -0.08 -0.04 1.69 1.38 1sr8A1 LYS 249 HD3 0.04 0.07 -0.11 -0.04 1.68 1.64 1sr8A1 LYS 249 HE2 0.04 0.23 -0.14 -0.04 2.99 3.08 1sr8A1 LYS 249 HE3 -0.01 -0.15 -0.01 -0.04 2.99 2.78 1sr8A1 ILE 250 H -0.23 0.54 0.38 -0.55 8.25 8.39 1sr8A1 ILE 250 HA -0.29 0.17 0.84 -0.75 4.18 4.15 1sr8A1 ILE 250 HB -0.96 0.04 -0.20 -0.04 1.89 0.72 1sr8A1 ILE 250 HG12 -0.59 -0.01 -0.14 -0.04 1.49 0.71 1sr8A1 ILE 250 HG13 -0.45 0.01 0.06 -0.04 1.21 0.79 1sr8A1 ILE 250 HG23 -0.78 0.00 -0.14 -0.04 0.93 -0.03 1sr8A1 ILE 250 HD13 -1.32 -0.01 -0.11 -0.04 0.88 -0.61 1sr8A1 ILE 251 H -0.22 0.78 0.26 -0.55 8.25 8.52 1sr8A1 ILE 251 HA -0.19 0.28 1.07 -0.75 4.18 4.58 1sr8A1 ILE 251 HB -0.16 -0.01 0.17 -0.04 1.89 1.85 1sr8A1 ILE 251 HG12 -0.32 0.01 -0.11 -0.04 1.49 1.03 1sr8A1 ILE 251 HG13 -0.21 0.03 -0.25 -0.04 1.21 0.74 1sr8A1 ILE 251 HG23 -0.27 -0.02 -0.20 -0.04 0.93 0.39 1sr8A1 ILE 251 HD13 -0.40 0.00 -0.17 -0.04 0.88 0.27 1sr8A1 VAL 252 H -0.09 0.71 0.21 -0.55 8.24 8.52 1sr8A1 VAL 252 HA -0.07 0.30 1.02 -0.75 4.13 4.62 1sr8A1 VAL 252 HB 0.05 -0.06 -0.02 -0.04 2.12 2.05 1sr8A1 VAL 252 HG13 0.13 -0.03 -0.08 -0.04 0.97 0.95 1sr8A1 VAL 252 HG23 -0.09 0.02 -0.30 -0.04 0.95 0.55 1sr8A1 GLY 253 H -0.11 0.75 0.34 -0.55 8.43 8.86 1sr8A1 GLY 253 HA2 0.05 -0.15 0.55 -0.51 4.01 3.95 1sr8A1 GLY 253 HA3 0.03 0.08 0.38 -0.51 4.01 3.99 1sr8A1 PHE 254 H 0.34 0.02 0.19 -0.55 8.34 8.34 1sr8A1 PHE 254 HA -0.02 0.48 0.83 -0.75 4.62 5.15 1sr8A1 PHE 254 HB2 0.01 -0.13 0.14 -0.04 3.15 3.13 1sr8A1 PHE 254 HB3 0.00 0.07 0.11 -0.04 3.06 3.20 1sr8A1 PHE 254 HD2 0.00 -0.01 0.05 -0.04 7.28 7.28 1sr8A1 PHE 254 HE2 0.01 -0.05 -0.09 -0.04 7.38 7.20 1sr8A1 PHE 254 HZ 0.01 0.08 -0.10 -0.04 7.32 7.27 1sr8A1 PRO 255 HA 0.06 0.06 0.35 -0.51 4.44 4.41 1sr8A1 PRO 255 HB2 0.07 -0.01 0.08 -0.04 2.28 2.38 1sr8A1 PRO 255 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 1sr8A1 PRO 255 HG2 0.05 0.08 0.08 -0.04 2.03 2.21 1sr8A1 PRO 255 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1sr8A1 PRO 255 HD2 0.21 0.02 0.20 -0.04 3.68 4.08 1sr8A1 PRO 255 HD3 0.02 0.64 0.26 -0.04 3.65 4.53 1sr8A1 GLY 256 H 0.11 0.10 -0.25 -0.55 8.43 7.85 1sr8A1 GLY 256 HA2 0.04 0.12 0.34 -0.51 4.01 4.00 1sr8A1 GLY 256 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1sr8A1 LEU 257 H 0.10 0.12 -0.05 -0.55 8.37 7.99 1sr8A1 LEU 257 HA 0.05 0.15 0.57 -0.75 4.35 4.37 1sr8A1 LEU 257 HB2 0.09 -0.05 0.09 -0.04 1.64 1.72 1sr8A1 LEU 257 HB3 0.04 0.09 -0.05 -0.04 1.64 1.67 1sr8A1 LEU 257 HG 0.03 -0.07 -0.02 -0.04 1.64 1.55 1sr8A1 LEU 257 HD13 0.04 -0.01 0.01 -0.04 0.93 0.92 1sr8A1 LEU 257 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1sr8A1 LEU 258 H 0.12 0.40 -0.19 -0.55 8.37 8.16 1sr8A1 LEU 258 HA 0.34 0.11 0.39 -0.75 4.35 4.43 1sr8A1 LEU 258 HB2 0.12 0.03 -0.09 -0.04 1.64 1.66 1sr8A1 LEU 258 HB3 0.24 0.01 -0.13 -0.04 1.64 1.71 1sr8A1 LEU 258 HG 0.09 -0.07 -0.25 -0.04 1.64 1.37 1sr8A1 LEU 258 HD13 0.04 0.01 -0.33 -0.04 0.93 0.61 1sr8A1 LEU 258 HD23 0.08 0.02 -0.20 -0.04 0.89 0.75 1sr8A1 LYS 259 H 0.08 0.55 -0.20 -0.55 8.42 8.30 1sr8A1 LYS 259 HA -0.02 -0.01 0.34 -0.75 4.32 3.89 1sr8A1 LYS 259 HB2 -0.01 -0.12 -0.12 -0.04 1.87 1.58 1sr8A1 LYS 259 HB3 0.02 -0.03 -0.08 -0.04 1.79 1.65 1sr8A1 LYS 259 HG2 0.04 0.35 0.15 -0.04 1.46 1.96 1sr8A1 LYS 259 HG3 0.02 0.09 -0.14 -0.04 1.46 1.38 1sr8A1 LYS 259 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1sr8A1 LYS 259 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.54 1sr8A1 LYS 259 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1sr8A1 LYS 259 HE3 0.03 -0.10 -0.05 -0.04 2.99 2.82 1sr8A1 ILE 260 H 0.07 0.16 -0.46 -0.55 8.25 7.46 1sr8A1 ILE 260 HA -0.00 0.08 0.37 -0.75 4.18 3.87 1sr8A1 ILE 260 HB 0.05 0.08 0.16 -0.04 1.89 2.13 1sr8A1 ILE 260 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 1sr8A1 ILE 260 HG13 0.03 0.34 0.18 -0.04 1.21 1.72 1sr8A1 ILE 260 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 1sr8A1 ILE 260 HD13 0.01 -0.06 -0.03 -0.04 0.88 0.77 1sr8A1 TRP 261 H 0.24 0.31 -0.20 -0.55 7.97 7.78 1sr8A1 TRP 261 HA -0.05 0.09 0.52 -0.75 4.62 4.42 1sr8A1 TRP 261 HB2 -0.07 0.00 0.17 -0.04 3.23 3.29 1sr8A1 TRP 261 HB3 -0.04 0.00 0.18 -0.04 3.23 3.33 1sr8A1 TRP 261 HD1 -0.04 -0.01 0.06 -0.04 7.22 7.19 1sr8A1 TRP 261 HE1 -0.03 0.01 -0.10 -0.04 10.20 10.05 1sr8A1 TRP 261 HE3 -0.02 0.00 0.06 -0.04 7.59 7.59 1sr8A1 TRP 261 HZ2 -0.03 0.09 -0.14 -0.04 7.44 7.32 1sr8A1 TRP 261 HZ3 -0.03 -0.09 -0.08 -0.04 7.13 6.89 1sr8A1 TRP 261 HH2 -0.03 0.06 -0.18 -0.04 7.19 7.00 1sr8A1 ALA 262 H -0.19 0.55 -0.06 -0.55 8.40 8.16 1sr8A1 ALA 262 HA -1.41 0.08 0.38 -0.75 4.34 2.63 1sr8A1 ALA 262 HB3 -0.45 -0.08 -0.07 -0.04 1.41 0.76 1sr8A1 GLY 263 H -0.18 0.22 0.05 -0.55 8.43 7.98 1sr8A1 GLY 263 HA2 -0.11 0.09 0.26 -0.51 4.01 3.73 1sr8A1 GLY 263 HA3 -0.15 0.13 0.68 -0.51 4.01 4.16 1sr8A1 SER 264 H -0.13 0.13 0.17 -0.55 8.46 8.08 1sr8A1 SER 264 HA -0.04 0.13 0.47 -0.75 4.49 4.29 1sr8A1 SER 264 HB2 -0.04 -0.18 0.06 -0.04 3.95 3.75 1sr8A1 SER 264 HB3 -0.05 0.27 0.20 -0.04 3.93 4.31 1sr8A1 ARG 265 H -0.02 0.26 0.16 -0.55 8.46 8.31 1sr8A1 ARG 265 HA -0.00 0.06 0.40 -0.75 4.34 4.05 1sr8A1 ASP 266 H -0.03 0.07 -0.33 -0.55 8.40 7.55 1sr8A1 ASP 266 HA -0.02 0.17 0.64 -0.75 4.63 4.67 1sr8A1 ASP 266 HB2 -0.03 0.08 -0.06 -0.04 2.71 2.66 1sr8A1 ASP 266 HB3 -0.02 0.06 0.05 -0.04 2.70 2.74 1sr8A1 ARG 267 H -0.07 0.17 -0.27 -0.55 8.46 7.74 1sr8A1 ARG 267 HA -0.09 0.14 0.52 -0.75 4.34 4.15 1sr8A1 ARG 267 HB2 -0.15 -0.08 -0.03 -0.04 1.90 1.60 1sr8A1 ARG 267 HB3 -0.21 0.11 -0.07 -0.04 1.80 1.58 1sr8A1 ARG 267 HG2 -0.08 -0.09 -0.13 -0.04 1.67 1.32 1sr8A1 ARG 267 HG3 -0.11 0.11 -0.13 -0.04 1.67 1.50 1sr8A1 ARG 267 HD2 -0.08 -0.04 -0.04 -0.04 3.22 3.02 1sr8A1 ARG 267 HD3 -0.07 0.03 -0.08 -0.04 3.22 3.06 1sr8A1 ILE 268 H -0.06 0.22 -0.45 -0.55 8.25 7.41 1sr8A1 ILE 268 HA -0.08 0.12 0.38 -0.75 4.18 3.84 1sr8A1 ILE 268 HB 0.03 0.02 0.12 -0.04 1.89 2.02 1sr8A1 ILE 268 HG12 0.08 0.05 -0.23 -0.04 1.49 1.35 1sr8A1 ILE 268 HG13 -0.01 0.10 -0.02 -0.04 1.21 1.23 1sr8A1 ILE 268 HG23 0.17 0.01 -0.18 -0.04 0.93 0.89 1sr8A1 ILE 268 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 1sr8A1 GLU 269 H 0.01 0.21 -0.03 -0.55 8.60 8.25 1sr8A1 GLU 269 HA 0.04 0.06 0.39 -0.75 4.29 4.02 1sr8A1 GLU 269 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1sr8A1 GLU 269 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1sr8A1 GLU 269 HG2 -0.01 -0.10 0.08 -0.04 2.34 2.28 1sr8A1 GLU 269 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.36 1sr8A1 GLU 270 H -0.03 0.12 -0.60 -0.55 8.60 7.54 1sr8A1 GLU 270 HA -0.01 0.08 0.48 -0.75 4.29 4.08 1sr8A1 GLU 270 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 1sr8A1 GLU 270 HB3 -0.04 0.03 -0.04 -0.04 1.99 1.90 1sr8A1 GLU 270 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1sr8A1 GLU 270 HG3 -0.03 0.16 0.08 -0.04 2.34 2.51 1sr8A1 ARG 271 H -0.07 0.61 -0.09 -0.55 8.46 8.35 1sr8A1 ARG 271 HA -0.03 0.03 0.39 -0.75 4.34 3.98 1sr8A1 ARG 271 HB2 -0.24 0.12 0.29 -0.04 1.90 2.03 1sr8A1 ARG 271 HB3 -0.05 -0.05 -0.03 -0.04 1.80 1.63 1sr8A1 ARG 271 HG2 -0.25 -0.04 0.09 -0.04 1.67 1.43 1sr8A1 ARG 271 HG3 -0.67 -0.07 0.05 -0.04 1.67 0.94 1sr8A1 ARG 271 HD2 -0.08 -0.01 0.03 -0.04 3.22 3.12 1sr8A1 ARG 271 HD3 -0.19 0.01 0.03 -0.04 3.22 3.02 1sr8A1 ALA 272 H 0.07 0.45 -0.32 -0.55 8.40 8.06 1sr8A1 ALA 272 HA 0.14 0.11 0.40 -0.75 4.34 4.23 1sr8A1 ALA 272 HB3 0.07 0.02 0.11 -0.04 1.41 1.56 1sr8A1 ARG 273 H 0.03 0.50 0.02 -0.55 8.46 8.46 1sr8A1 ARG 273 HA 0.02 0.01 0.42 -0.75 4.34 4.04 1sr8A1 ARG 273 HB2 0.01 0.11 0.17 -0.04 1.90 2.15 1sr8A1 ARG 273 HB3 0.01 -0.01 0.07 -0.04 1.80 1.84 1sr8A1 ARG 273 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 1sr8A1 ARG 273 HG3 0.01 -0.04 0.01 -0.04 1.67 1.62 1sr8A1 ARG 273 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1sr8A1 ARG 273 HD3 0.01 0.12 0.09 -0.04 3.22 3.40 1sr8A1 GLU 274 H 0.03 0.20 -0.88 -0.55 8.60 7.40 1sr8A1 GLU 274 HA 0.01 0.04 0.54 -0.75 4.29 4.13 1sr8A1 GLU 274 HB2 -0.00 0.07 0.07 -0.04 2.09 2.18 1sr8A1 GLU 274 HB3 0.01 -0.00 0.16 -0.04 1.99 2.11 1sr8A1 GLU 274 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 1sr8A1 GLU 274 HG3 0.00 -0.04 0.10 -0.04 2.34 2.35 1sr8A1 GLU 275 H 0.05 0.37 -0.22 -0.55 8.60 8.25 1sr8A1 GLU 275 HA 0.04 0.15 0.88 -0.75 4.29 4.61 1sr8A1 GLU 275 HB2 0.09 0.04 0.12 -0.04 2.09 2.31 1sr8A1 GLU 275 HB3 0.06 -0.02 0.08 -0.04 1.99 2.07 1sr8A1 GLU 275 HG2 0.11 0.04 -0.18 -0.04 2.34 2.27 1sr8A1 GLU 275 HG3 0.23 -0.12 -0.05 -0.04 2.34 2.36 1sr8A1 GLY 276 H 0.03 0.13 -0.08 -0.55 8.43 7.96 1sr8A1 GLY 276 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 1sr8A1 GLY 276 HA3 0.01 0.09 0.46 -0.51 4.01 4.07 1sr8A1 VAL 277 H 0.02 0.33 -0.10 -0.55 8.24 7.94 1sr8A1 VAL 277 HA -0.03 0.19 0.94 -0.75 4.13 4.48 1sr8A1 VAL 277 HB -0.02 -0.08 -0.07 -0.04 2.12 1.91 1sr8A1 VAL 277 HG13 -0.11 0.11 -0.24 -0.04 0.97 0.69 1sr8A1 VAL 277 HG23 -0.02 0.07 -0.25 -0.04 0.95 0.71 1sr8A1 ARG 278 H -0.07 0.23 0.15 -0.55 8.46 8.21 1sr8A1 ARG 278 HA -0.03 0.02 0.42 -0.75 4.34 4.00 1sr8A1 ARG 278 HB2 -0.05 0.05 0.09 -0.04 1.90 1.94 1sr8A1 ARG 278 HB3 -0.15 0.00 0.12 -0.04 1.80 1.73 1sr8A1 ARG 278 HG2 -0.08 -0.02 -0.34 -0.04 1.67 1.19 1sr8A1 ARG 278 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.58 1sr8A1 ARG 278 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 1sr8A1 ARG 278 HD3 -0.14 -0.00 -0.09 -0.04 3.22 2.95 1sr8A1 VAL 279 H -0.02 0.16 0.15 -0.55 8.24 7.99 1sr8A1 VAL 279 HA -0.08 0.24 0.97 -0.75 4.13 4.50 1sr8A1 VAL 279 HB 0.05 -0.07 0.07 -0.04 2.12 2.13 1sr8A1 VAL 279 HG13 0.06 -0.04 -0.30 -0.04 0.97 0.66 1sr8A1 VAL 279 HG23 0.10 0.06 -0.16 -0.04 0.95 0.90 1sr8A1 VAL 280 H -0.09 1.09 0.32 -0.55 8.24 9.01 1sr8A1 VAL 280 HA -0.01 0.12 0.81 -0.75 4.13 4.30 1sr8A1 VAL 280 HB 0.01 -0.06 0.20 -0.04 2.12 2.23 1sr8A1 VAL 280 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 1sr8A1 VAL 280 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.80 1sr8A1 VAL 281 H -0.04 0.24 0.13 -0.55 8.24 8.01 1sr8A1 VAL 281 HA -0.12 0.28 0.87 -0.75 4.13 4.41 1sr8A1 VAL 281 HB -0.04 0.01 0.16 -0.04 2.12 2.21 1sr8A1 VAL 281 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 1sr8A1 VAL 281 HG23 0.01 0.01 -0.13 -0.04 0.95 0.81 1sr8A1 ILE 282 H -0.41 0.43 0.16 -0.55 8.25 7.87 1sr8A1 ILE 282 HA -0.33 0.30 0.71 -0.75 4.18 4.10 1sr8A1 ILE 282 HB -0.75 0.01 0.00 -0.04 1.89 1.11 1sr8A1 ILE 282 HG12 -0.69 0.14 -0.07 -0.04 1.49 0.83 1sr8A1 ILE 282 HG13 -1.98 -0.12 -0.13 -0.04 1.21 -1.07 1sr8A1 ILE 282 HG23 -1.18 0.03 -0.19 -0.04 0.93 -0.45 1sr8A1 ILE 282 HD13 -0.60 -0.02 -0.11 -0.04 0.88 0.12