============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 4 1.040 -10.468 -85.184 14.715 -99.200 -91.000 TRP6 4 1.020 -11.540 -86.638 16.244 -99.200 -91.000 PHE 13 1.000 -14.632 -89.282 26.627 -99.200 -91.000 TYR 45 0.840 0.826 -82.177 20.424 -99.200 -91.000 TYR 73 0.840 -8.125 -74.282 11.375 -99.200 -91.000 PHE 91 1.000 -40.024 -83.024 37.679 -99.200 -91.000 PHE 103 1.000 -33.620 -80.043 28.332 -99.200 -91.000 HIS 106 0.900 -25.506 -81.616 29.332 -99.200 -91.000 PHE 108 1.000 -33.025 -75.811 23.400 -99.200 -91.000 PHE 134 1.000 -24.493 -93.854 33.546 -99.200 -91.000 PHE 140 1.000 -29.247 -93.131 38.092 -99.200 -91.000 PHE 143 1.000 -27.362 -89.175 36.196 -99.200 -91.000 TYR 146 0.840 -25.620 -86.091 32.804 -99.200 -91.000 PHE 167 1.000 -27.220 -86.048 2.402 -99.200 -91.000 PHE 179 1.000 -14.125 -92.802 30.842 -99.200 -91.000 PHE 184 1.000 -6.056 -87.062 29.479 -99.200 -91.000 TYR 190 0.840 -26.485 -75.968 40.571 -99.200 -91.000 PHE 191 1.000 -22.975 -82.510 42.986 -99.200 -91.000 TYR 198 0.840 -37.918 -84.977 46.640 -99.200 -91.000 PHE 243 1.000 -25.479 -97.534 36.233 -99.200 -91.000 HIS 247 0.900 -33.813 -97.906 30.568 -99.200 -91.000 TRP 258 1.040 -48.207-103.736 31.695 -99.200 -91.000 TRP6 258 1.020 -50.394-103.144 32.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1aJ1 ALA 5 HA 0.05 -0.03 0.19 -0.75 4.34 3.79 3m1aJ1 ALA 5 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 3m1aJ1 LYS 6 H 0.11 0.10 0.09 -0.55 8.42 8.16 3m1aJ1 LYS 6 HA 0.08 0.16 0.78 -0.75 4.32 4.58 3m1aJ1 VAL 7 H 0.05 0.13 0.15 -0.55 8.24 8.03 3m1aJ1 VAL 7 HA 0.09 0.30 0.90 -0.75 4.13 4.68 3m1aJ1 VAL 7 HB -0.01 -0.23 0.09 -0.04 2.12 1.94 3m1aJ1 VAL 7 HG13 -0.16 0.03 -0.10 -0.04 0.97 0.70 3m1aJ1 VAL 7 HG23 0.10 0.05 -0.04 -0.04 0.95 1.03 3m1aJ1 TRP 8 H 0.26 0.95 0.38 -0.55 7.97 9.00 3m1aJ1 TRP 8 HA -0.08 0.22 1.03 -0.75 4.62 5.03 3m1aJ1 TRP 8 HB2 -0.09 0.05 0.09 -0.04 3.23 3.23 3m1aJ1 TRP 8 HB3 -0.09 -0.08 -0.12 -0.04 3.23 2.90 3m1aJ1 TRP 8 HD1 -0.06 0.09 -0.44 -0.04 7.22 6.76 3m1aJ1 TRP 8 HE1 -0.04 0.03 -0.14 -0.04 10.20 10.00 3m1aJ1 TRP 8 HE3 -0.10 -0.05 -0.20 -0.04 7.59 7.19 3m1aJ1 TRP 8 HZ2 -0.05 0.05 -0.12 -0.04 7.44 7.28 3m1aJ1 TRP 8 HZ3 -0.12 -0.07 -0.15 -0.04 7.13 6.74 3m1aJ1 TRP 8 HH2 -0.07 -0.02 -0.17 -0.04 7.19 6.88 3m1aJ1 LEU 9 H -0.03 0.78 0.36 -0.55 8.37 8.94 3m1aJ1 LEU 9 HA -0.02 0.29 1.01 -0.75 4.35 4.88 3m1aJ1 LEU 9 HB2 -0.08 0.05 0.00 -0.04 1.64 1.58 3m1aJ1 LEU 9 HB3 -0.06 0.01 0.21 -0.04 1.64 1.75 3m1aJ1 LEU 9 HG -0.03 -0.12 -0.20 -0.04 1.64 1.25 3m1aJ1 LEU 9 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 3m1aJ1 LEU 9 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.72 3m1aJ1 VAL 10 H 0.01 0.62 0.27 -0.55 8.24 8.60 3m1aJ1 VAL 10 HA 0.01 0.22 1.07 -0.75 4.13 4.68 3m1aJ1 VAL 10 HB 0.00 -0.08 0.13 -0.04 2.12 2.12 3m1aJ1 VAL 10 HG13 -0.03 0.04 -0.10 -0.04 0.97 0.85 3m1aJ1 VAL 10 HG23 0.13 0.02 -0.23 -0.04 0.95 0.84 3m1aJ1 THR 11 H -0.02 0.63 0.35 -0.55 8.28 8.69 3m1aJ1 THR 11 HA -0.01 0.05 0.76 -0.75 4.39 4.44 3m1aJ1 THR 11 HB -0.00 -0.07 0.14 -0.04 4.32 4.35 3m1aJ1 THR 11 HG23 -0.01 0.06 0.01 -0.04 1.22 1.23 3m1aJ1 GLY 12 H 0.00 0.16 0.18 -0.55 8.43 8.23 3m1aJ1 GLY 12 HA2 0.01 -0.06 0.47 -0.51 4.01 3.92 3m1aJ1 GLY 12 HA3 0.01 0.02 0.43 -0.51 4.01 3.97 3m1aJ1 ALA 13 H 0.00 0.55 0.06 -0.55 8.40 8.48 3m1aJ1 ALA 13 HA -0.02 0.06 0.11 -0.75 4.34 3.74 3m1aJ1 ALA 13 HB3 -0.01 0.05 0.00 -0.04 1.41 1.41 3m1aJ1 SER 14 H 0.02 -0.04 -0.42 -0.55 8.46 7.48 3m1aJ1 SER 14 HA 0.04 0.17 0.18 -0.75 4.49 4.12 3m1aJ1 SER 14 HB2 0.04 0.15 -0.07 -0.04 3.95 4.02 3m1aJ1 SER 14 HB3 0.03 -0.10 -0.05 -0.04 3.93 3.77 3m1aJ1 SER 15 H 0.04 0.11 -0.12 -0.55 8.46 7.95 3m1aJ1 SER 15 HA 0.10 0.40 0.74 -0.75 4.49 4.98 3m1aJ1 SER 15 HB2 0.09 -0.02 0.10 -0.04 3.95 4.07 3m1aJ1 SER 15 HB3 0.06 -0.00 -0.20 -0.04 3.93 3.75 3m1aJ1 GLY 16 H 0.14 0.50 -0.21 -0.55 8.43 8.31 3m1aJ1 GLY 16 HA2 0.13 0.24 0.17 -0.51 4.01 4.04 3m1aJ1 GLY 16 HA3 0.10 -0.10 0.20 -0.51 4.01 3.69 3m1aJ1 PHE 17 H 0.14 0.14 0.17 -0.55 8.34 8.25 3m1aJ1 PHE 17 HA -0.26 0.01 0.35 -0.75 4.62 3.96 3m1aJ1 PHE 17 HB2 -0.17 -0.01 0.16 -0.04 3.15 3.09 3m1aJ1 PHE 17 HB3 -0.11 0.09 0.09 -0.04 3.06 3.09 3m1aJ1 PHE 17 HD2 -0.24 0.01 0.05 -0.04 7.28 7.06 3m1aJ1 PHE 17 HE2 -0.18 -0.00 -0.08 -0.04 7.38 7.08 3m1aJ1 PHE 17 HZ -0.12 0.03 -0.17 -0.04 7.32 7.03 3m1aJ1 GLY 18 H 0.01 0.17 -0.03 -0.55 8.43 8.04 3m1aJ1 GLY 18 HA2 -0.18 0.02 0.39 -0.51 4.01 3.73 3m1aJ1 GLY 18 HA3 -0.06 0.31 0.27 -0.51 4.01 4.02 3m1aJ1 ARG 19 H -0.02 0.40 -0.46 -0.55 8.46 7.82 3m1aJ1 ARG 19 HA -0.03 0.21 0.44 -0.75 4.34 4.20 3m1aJ1 ARG 19 HB2 0.07 0.07 -0.49 -0.04 1.90 1.51 3m1aJ1 ARG 19 HB3 0.07 0.01 -0.41 -0.04 1.80 1.43 3m1aJ1 ARG 19 HG2 0.32 0.05 -0.08 -0.04 1.67 1.91 3m1aJ1 ARG 19 HG3 0.33 -0.08 -0.42 -0.04 1.67 1.46 3m1aJ1 ARG 19 HD2 0.20 -0.05 -0.08 -0.04 3.22 3.25 3m1aJ1 ARG 19 HD3 0.09 -0.04 0.01 -0.04 3.22 3.23 3m1aJ1 ALA 20 H -0.33 0.40 -0.29 -0.55 8.40 7.63 3m1aJ1 ALA 20 HA -0.83 0.02 0.41 -0.75 4.34 3.18 3m1aJ1 ALA 20 HB3 -0.67 0.02 -0.07 -0.04 1.41 0.65 3m1aJ1 ILE 21 H -0.30 0.49 -0.14 -0.55 8.25 7.74 3m1aJ1 ILE 21 HA -0.28 -0.00 0.43 -0.75 4.18 3.58 3m1aJ1 ILE 21 HB -0.25 0.10 0.15 -0.04 1.89 1.85 3m1aJ1 ILE 21 HG12 -0.30 0.00 -0.02 -0.04 1.49 1.14 3m1aJ1 ILE 21 HG13 -0.56 -0.05 0.01 -0.04 1.21 0.57 3m1aJ1 ILE 21 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 3m1aJ1 ILE 21 HD13 -0.79 -0.02 -0.14 -0.04 0.88 -0.11 3m1aJ1 ALA 22 H -0.17 0.62 -0.09 -0.55 8.40 8.20 3m1aJ1 ALA 22 HA -0.21 0.02 0.38 -0.75 4.34 3.78 3m1aJ1 ALA 22 HB3 -0.08 0.02 0.06 -0.04 1.41 1.36 3m1aJ1 GLU 23 H -0.14 0.54 -0.23 -0.55 8.60 8.22 3m1aJ1 GLU 23 HA -0.11 0.03 0.43 -0.75 4.29 3.88 3m1aJ1 ALA 24 H -0.22 0.46 -0.21 -0.55 8.40 7.88 3m1aJ1 ALA 24 HA -0.14 -0.01 0.36 -0.75 4.34 3.79 3m1aJ1 ALA 24 HB3 -0.22 0.02 0.04 -0.04 1.41 1.22 3m1aJ1 ALA 25 H -0.49 0.43 -0.23 -0.55 8.40 7.57 3m1aJ1 ALA 25 HA -0.63 0.02 0.30 -0.75 4.34 3.28 3m1aJ1 ALA 25 HB3 -0.97 0.03 -0.03 -0.04 1.41 0.39 3m1aJ1 VAL 26 H -0.37 0.39 -0.15 -0.55 8.24 7.56 3m1aJ1 VAL 26 HA -0.30 0.33 0.50 -0.75 4.13 3.90 3m1aJ1 VAL 26 HB -1.17 -0.02 -0.02 -0.04 2.12 0.87 3m1aJ1 VAL 26 HG13 -0.26 0.01 -0.07 -0.04 0.97 0.61 3m1aJ1 VAL 26 HG23 -0.62 0.06 0.08 -0.04 0.95 0.43 3m1aJ1 ALA 27 H -0.30 0.48 -0.13 -0.55 8.40 7.90 3m1aJ1 ALA 27 HA -0.05 0.01 0.39 -0.75 4.34 3.94 3m1aJ1 ALA 27 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 3m1aJ1 ALA 28 H -0.18 0.40 -0.33 -0.55 8.40 7.74 3m1aJ1 ALA 28 HA -0.05 0.04 0.57 -0.75 4.34 4.14 3m1aJ1 ALA 28 HB3 -0.11 -0.02 0.08 -0.04 1.41 1.32 3m1aJ1 GLY 29 H -0.12 0.44 -0.53 -0.55 8.43 7.67 3m1aJ1 GLY 29 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 3m1aJ1 GLY 29 HA3 -0.02 0.03 0.59 -0.51 4.01 4.11 3m1aJ1 ASP 30 H -0.13 0.35 -0.04 -0.55 8.40 8.03 3m1aJ1 ASP 30 HA 0.02 -0.00 0.62 -0.75 4.63 4.52 3m1aJ1 ASP 30 HB2 -0.29 -0.03 -0.04 -0.04 2.71 2.30 3m1aJ1 ASP 30 HB3 0.06 0.19 0.05 -0.04 2.70 2.96 3m1aJ1 THR 31 H 0.07 0.40 0.18 -0.55 8.28 8.38 3m1aJ1 THR 31 HA 0.02 0.24 0.83 -0.75 4.39 4.73 3m1aJ1 THR 31 HB 0.09 -0.07 0.09 -0.04 4.32 4.40 3m1aJ1 THR 31 HG23 0.17 -0.01 -0.16 -0.04 1.22 1.18 3m1aJ1 VAL 32 H -0.03 0.64 0.31 -0.55 8.24 8.61 3m1aJ1 VAL 32 HA 0.01 0.26 1.11 -0.75 4.13 4.76 3m1aJ1 VAL 32 HB -0.08 -0.06 0.07 -0.04 2.12 2.01 3m1aJ1 VAL 32 HG13 -0.03 -0.06 -0.22 -0.04 0.97 0.62 3m1aJ1 VAL 32 HG23 -0.20 0.06 -0.20 -0.04 0.95 0.58 3m1aJ1 ILE 33 H -0.06 0.83 0.36 -0.55 8.25 8.84 3m1aJ1 ILE 33 HA -0.04 0.14 0.84 -0.75 4.18 4.37 3m1aJ1 ILE 33 HB -0.14 -0.04 0.21 -0.04 1.89 1.88 3m1aJ1 ILE 33 HG12 -0.44 -0.03 -0.05 -0.04 1.49 0.92 3m1aJ1 ILE 33 HG13 -0.32 0.09 -0.08 -0.04 1.21 0.85 3m1aJ1 ILE 33 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.61 3m1aJ1 ILE 33 HD13 -0.82 0.02 -0.16 -0.04 0.88 -0.13 3m1aJ1 GLY 34 H -0.00 0.83 0.29 -0.55 8.43 9.00 3m1aJ1 GLY 34 HA2 -0.01 0.19 1.00 -0.51 4.01 4.69 3m1aJ1 GLY 34 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 3m1aJ1 THR 35 H -0.00 0.62 0.39 -0.55 8.28 8.74 3m1aJ1 THR 35 HA 0.01 0.37 1.19 -0.75 4.39 5.20 3m1aJ1 THR 35 HB 0.00 0.04 0.08 -0.04 4.32 4.40 3m1aJ1 THR 35 HG23 -0.01 0.04 -0.22 -0.04 1.22 0.99 3m1aJ1 ALA 36 H 0.01 0.61 0.32 -0.55 8.40 8.79 3m1aJ1 ALA 36 HA 0.01 -0.01 0.57 -0.75 4.34 4.17 3m1aJ1 ALA 36 HB3 0.02 0.04 -0.04 -0.04 1.41 1.39 3m1aJ1 ARG 37 H 0.02 0.13 0.18 -0.55 8.46 8.23 3m1aJ1 ARG 37 HA 0.01 0.07 0.29 -0.75 4.34 3.96 3m1aJ1 ARG 38 H 0.02 0.11 -0.11 -0.55 8.46 7.92 3m1aJ1 ARG 38 HA 0.01 0.24 0.86 -0.75 4.34 4.69 3m1aJ1 ARG 38 HB2 0.02 -0.06 0.05 -0.04 1.90 1.87 3m1aJ1 ARG 38 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 3m1aJ1 ARG 38 HG2 0.01 0.12 -0.09 -0.04 1.67 1.67 3m1aJ1 ARG 38 HG3 0.02 -0.11 -0.24 -0.04 1.67 1.30 3m1aJ1 ARG 38 HD2 0.01 0.05 -0.02 -0.04 3.22 3.23 3m1aJ1 ARG 38 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 3m1aJ1 THR 39 H 0.02 0.24 0.04 -0.55 8.28 8.02 3m1aJ1 THR 39 HA 0.02 0.12 0.20 -0.75 4.39 3.98 3m1aJ1 THR 39 HB 0.02 0.09 -0.12 -0.04 4.32 4.27 3m1aJ1 THR 39 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 3m1aJ1 GLU 40 H 0.02 0.07 -0.23 -0.55 8.60 7.92 3m1aJ1 GLU 40 HA 0.02 0.12 0.28 -0.75 4.29 3.95 3m1aJ1 GLU 40 HB2 0.02 -0.04 0.00 -0.04 2.09 2.03 3m1aJ1 GLU 40 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 3m1aJ1 GLU 40 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 3m1aJ1 GLU 40 HG3 0.02 0.06 0.02 -0.04 2.34 2.39 3m1aJ1 ALA 41 H 0.02 0.16 -0.51 -0.55 8.40 7.52 3m1aJ1 ALA 41 HA 0.03 0.07 0.38 -0.75 4.34 4.06 3m1aJ1 ALA 41 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 3m1aJ1 LEU 42 H 0.03 0.61 -0.58 -0.55 8.37 7.88 3m1aJ1 LEU 42 HA 0.04 0.21 0.83 -0.75 4.35 4.68 3m1aJ1 LEU 42 HB2 0.03 0.14 0.02 -0.04 1.64 1.78 3m1aJ1 LEU 42 HB3 0.03 -0.05 0.08 -0.04 1.64 1.67 3m1aJ1 LEU 42 HG 0.03 -0.07 -0.43 -0.04 1.64 1.12 3m1aJ1 LEU 42 HD13 0.02 -0.00 -0.32 -0.04 0.93 0.59 3m1aJ1 LEU 42 HD23 0.03 0.02 -0.26 -0.04 0.89 0.63 3m1aJ1 ASP 43 H 0.03 0.55 -0.12 -0.55 8.40 8.32 3m1aJ1 ASP 43 HA 0.03 0.05 0.39 -0.75 4.63 4.34 3m1aJ1 ASP 43 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 3m1aJ1 ASP 43 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 3m1aJ1 ASP 44 H 0.03 0.17 -0.21 -0.55 8.40 7.84 3m1aJ1 ASP 44 HA 0.02 0.10 0.32 -0.75 4.63 4.31 3m1aJ1 ASP 44 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 3m1aJ1 ASP 44 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 3m1aJ1 LEU 45 H 0.05 0.22 -0.50 -0.55 8.37 7.60 3m1aJ1 LEU 45 HA 0.14 0.18 0.74 -0.75 4.35 4.66 3m1aJ1 LEU 45 HB2 0.07 -0.02 -0.03 -0.04 1.64 1.62 3m1aJ1 LEU 45 HB3 0.06 0.06 0.03 -0.04 1.64 1.74 3m1aJ1 LEU 45 HG 0.08 0.03 -0.18 -0.04 1.64 1.53 3m1aJ1 LEU 45 HD13 0.10 0.02 -0.08 -0.04 0.93 0.93 3m1aJ1 LEU 45 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3m1aJ1 VAL 46 H 0.06 0.34 -0.01 -0.55 8.24 8.08 3m1aJ1 VAL 46 HA 0.09 0.18 0.29 -0.75 4.13 3.93 3m1aJ1 VAL 46 HB 0.04 0.00 0.06 -0.04 2.12 2.19 3m1aJ1 VAL 46 HG13 0.04 0.04 -0.07 -0.04 0.97 0.93 3m1aJ1 VAL 46 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 3m1aJ1 ALA 47 H 0.03 0.36 -0.23 -0.55 8.40 8.01 3m1aJ1 ALA 47 HA 0.01 0.07 0.46 -0.75 4.34 4.12 3m1aJ1 ALA 47 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.38 3m1aJ1 ALA 48 H -0.00 0.16 -0.49 -0.55 8.40 7.52 3m1aJ1 ALA 48 HA -0.18 0.09 0.58 -0.75 4.34 4.08 3m1aJ1 ALA 48 HB3 -0.18 0.00 0.09 -0.04 1.41 1.28 3m1aJ1 TYR 49 H 0.06 0.17 -0.54 -0.55 8.29 7.43 3m1aJ1 TYR 49 HA 0.00 0.13 0.55 -0.75 4.56 4.49 3m1aJ1 TYR 49 HB2 0.00 0.05 0.11 -0.04 3.06 3.17 3m1aJ1 TYR 49 HB3 0.00 -0.09 0.14 -0.04 2.98 3.00 3m1aJ1 TYR 49 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.07 3m1aJ1 TYR 49 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 3m1aJ1 PRO 50 HA 0.06 0.22 0.36 -0.51 4.44 4.57 3m1aJ1 PRO 50 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 3m1aJ1 PRO 50 HB3 0.02 -0.02 0.12 -0.04 2.02 2.11 3m1aJ1 PRO 50 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 3m1aJ1 PRO 50 HG3 -0.00 0.18 0.08 -0.04 2.03 2.24 3m1aJ1 PRO 50 HD2 0.03 0.03 0.06 -0.04 3.68 3.75 3m1aJ1 PRO 50 HD3 -0.03 0.18 -0.24 -0.04 3.65 3.52 3m1aJ1 ASP 51 H 0.07 0.10 -0.18 -0.55 8.40 7.84 3m1aJ1 ASP 51 HA 0.05 0.21 0.82 -0.75 4.63 4.95 3m1aJ1 ASP 51 HB2 0.04 -0.04 0.05 -0.04 2.71 2.72 3m1aJ1 ASP 51 HB3 0.04 0.05 0.13 -0.04 2.70 2.88 3m1aJ1 ARG 52 H 0.10 0.26 -0.22 -0.55 8.46 8.05 3m1aJ1 ARG 52 HA 0.06 0.22 0.94 -0.75 4.34 4.80 3m1aJ1 ARG 52 HB2 0.10 -0.10 -0.10 -0.04 1.90 1.75 3m1aJ1 ARG 52 HB3 0.05 -0.02 0.04 -0.04 1.80 1.83 3m1aJ1 ARG 52 HG2 -0.13 -0.05 0.05 -0.04 1.67 1.50 3m1aJ1 ARG 52 HG3 -0.03 0.02 0.16 -0.04 1.67 1.78 3m1aJ1 ARG 52 HD2 0.01 0.12 -0.22 -0.04 3.22 3.09 3m1aJ1 ARG 52 HD3 0.04 -0.10 -0.10 -0.04 3.22 3.02 3m1aJ1 ALA 53 H 0.09 0.39 0.22 -0.55 8.40 8.56 3m1aJ1 ALA 53 HA 0.02 0.35 1.05 -0.75 4.34 5.01 3m1aJ1 ALA 53 HB3 0.04 -0.02 -0.07 -0.04 1.41 1.32 3m1aJ1 GLU 54 H 0.03 0.43 0.33 -0.55 8.60 8.85 3m1aJ1 GLU 54 HA 0.07 0.12 0.71 -0.75 4.29 4.43 3m1aJ1 GLU 54 HB2 0.17 0.13 -0.10 -0.04 2.09 2.24 3m1aJ1 GLU 54 HB3 0.10 -0.05 0.06 -0.04 1.99 2.06 3m1aJ1 GLU 54 HG2 0.07 0.00 -0.13 -0.04 2.34 2.25 3m1aJ1 GLU 54 HG3 0.08 0.01 0.10 -0.04 2.34 2.49 3m1aJ1 ALA 55 H 0.04 0.21 0.15 -0.55 8.40 8.25 3m1aJ1 ALA 55 HA 0.02 0.34 0.97 -0.75 4.34 4.93 3m1aJ1 ALA 55 HB3 0.03 -0.03 0.02 -0.04 1.41 1.40 3m1aJ1 ILE 56 H 0.02 0.69 0.33 -0.55 8.25 8.74 3m1aJ1 ILE 56 HA 0.03 0.14 0.89 -0.75 4.18 4.48 3m1aJ1 ILE 56 HB 0.01 -0.02 -0.08 -0.04 1.89 1.77 3m1aJ1 ILE 56 HG12 0.05 0.08 -0.14 -0.04 1.49 1.44 3m1aJ1 ILE 56 HG13 0.04 -0.04 -0.50 -0.04 1.21 0.67 3m1aJ1 ILE 56 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 3m1aJ1 ILE 56 HD13 0.05 0.02 -0.11 -0.04 0.88 0.80 3m1aJ1 SER 57 H 0.02 0.17 0.10 -0.55 8.46 8.20 3m1aJ1 SER 57 HA 0.01 0.20 0.52 -0.75 4.49 4.46 3m1aJ1 SER 57 HB2 0.01 -0.12 0.13 -0.04 3.95 3.93 3m1aJ1 SER 57 HB3 0.01 0.02 0.19 -0.04 3.93 4.12 3m1aJ1 LEU 58 H 0.01 0.53 0.17 -0.55 8.37 8.53 3m1aJ1 LEU 58 HA 0.01 0.11 0.52 -0.75 4.35 4.23 3m1aJ1 LEU 58 HB2 0.00 0.17 -0.20 -0.04 1.64 1.56 3m1aJ1 LEU 58 HB3 0.00 -0.10 -0.04 -0.04 1.64 1.47 3m1aJ1 LEU 58 HG 0.00 -0.18 -0.54 -0.04 1.64 0.88 3m1aJ1 LEU 58 HD13 0.00 0.02 -0.27 -0.04 0.93 0.65 3m1aJ1 LEU 58 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 3m1aJ1 ASP 59 H 0.00 0.24 0.03 -0.55 8.40 8.13 3m1aJ1 ASP 59 HA 0.00 0.09 0.82 -0.75 4.63 4.79 3m1aJ1 ASP 59 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 3m1aJ1 ASP 59 HB3 0.00 0.03 0.18 -0.04 2.70 2.86 3m1aJ1 VAL 60 H 0.00 0.20 0.02 -0.55 8.24 7.91 3m1aJ1 VAL 60 HA 0.01 0.15 0.22 -0.75 4.13 3.75 3m1aJ1 VAL 60 HB 0.00 -0.05 0.05 -0.04 2.12 2.09 3m1aJ1 VAL 60 HG13 0.01 0.07 -0.04 -0.04 0.97 0.97 3m1aJ1 VAL 60 HG23 0.00 0.01 -0.04 -0.04 0.95 0.89 3m1aJ1 THR 61 H -0.00 -0.02 -0.42 -0.55 8.28 7.30 3m1aJ1 THR 61 HA 0.02 0.19 0.55 -0.75 4.39 4.40 3m1aJ1 THR 61 HB -0.00 0.03 0.09 -0.04 4.32 4.39 3m1aJ1 THR 61 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 3m1aJ1 ASP 62 H 0.00 0.56 -0.34 -0.55 8.40 8.08 3m1aJ1 ASP 62 HA -0.01 0.14 0.85 -0.75 4.63 4.86 3m1aJ1 ASP 62 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 3m1aJ1 ASP 62 HB3 -0.00 0.09 0.24 -0.04 2.70 2.99 3m1aJ1 GLY 63 H -0.01 0.28 0.05 -0.55 8.43 8.21 3m1aJ1 GLY 63 HA2 0.00 0.14 0.32 -0.51 4.01 3.95 3m1aJ1 GLY 63 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 3m1aJ1 GLU 64 H -0.01 0.10 -0.08 -0.55 8.60 8.06 3m1aJ1 GLU 64 HA -0.01 0.13 0.46 -0.75 4.29 4.12 3m1aJ1 GLU 64 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 3m1aJ1 GLU 64 HB3 -0.01 0.06 -0.08 -0.04 1.99 1.92 3m1aJ1 GLU 64 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 3m1aJ1 GLU 64 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 3m1aJ1 ARG 65 H -0.00 0.06 -0.24 -0.55 8.46 7.72 3m1aJ1 ARG 65 HA 0.00 0.07 0.49 -0.75 4.34 4.15 3m1aJ1 ARG 65 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 3m1aJ1 ARG 65 HB3 0.00 0.15 0.12 -0.04 1.80 2.03 3m1aJ1 ARG 65 HG2 0.00 -0.16 0.03 -0.04 1.67 1.50 3m1aJ1 ARG 65 HG3 0.00 0.03 -0.10 -0.04 1.67 1.56 3m1aJ1 ARG 65 HD2 0.00 -0.03 0.10 -0.04 3.22 3.25 3m1aJ1 ARG 65 HD3 0.00 -0.03 0.03 -0.04 3.22 3.19 3m1aJ1 ILE 66 H 0.00 0.45 -0.19 -0.55 8.25 7.96 3m1aJ1 ILE 66 HA 0.00 -0.01 0.43 -0.75 4.18 3.85 3m1aJ1 ILE 66 HB 0.00 0.16 0.13 -0.04 1.89 2.14 3m1aJ1 ILE 66 HG12 0.00 -0.08 -0.05 -0.04 1.49 1.32 3m1aJ1 ILE 66 HG13 0.00 0.09 -0.09 -0.04 1.21 1.17 3m1aJ1 ILE 66 HG23 0.00 0.00 -0.23 -0.04 0.93 0.66 3m1aJ1 ILE 66 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 3m1aJ1 ASP 67 H -0.00 0.40 -0.17 -0.55 8.40 8.08 3m1aJ1 ASP 67 HA -0.00 0.07 0.39 -0.75 4.63 4.34 3m1aJ1 ASP 67 HB2 -0.00 0.11 0.18 -0.04 2.71 2.96 3m1aJ1 ASP 67 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 3m1aJ1 VAL 68 H 0.00 0.41 -0.10 -0.55 8.24 7.99 3m1aJ1 VAL 68 HA 0.00 0.05 0.42 -0.75 4.13 3.85 3m1aJ1 VAL 68 HB 0.00 0.04 0.11 -0.04 2.12 2.23 3m1aJ1 VAL 68 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 3m1aJ1 VAL 68 HG23 0.00 0.07 0.03 -0.04 0.95 1.01 3m1aJ1 VAL 69 H 0.00 0.52 -0.19 -0.55 8.24 8.03 3m1aJ1 VAL 69 HA 0.02 0.02 0.42 -0.75 4.13 3.83 3m1aJ1 VAL 69 HB 0.00 0.10 0.13 -0.04 2.12 2.31 3m1aJ1 VAL 69 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 3m1aJ1 VAL 69 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.90 3m1aJ1 ALA 70 H 0.00 0.56 -0.11 -0.55 8.40 8.30 3m1aJ1 ALA 70 HA -0.00 0.02 0.36 -0.75 4.34 3.96 3m1aJ1 ALA 70 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3m1aJ1 ALA 71 H 0.00 0.57 -0.03 -0.55 8.40 8.40 3m1aJ1 ALA 71 HA 0.01 0.07 0.41 -0.75 4.34 4.07 3m1aJ1 ALA 71 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 3m1aJ1 ASP 72 H 0.02 0.43 -0.36 -0.55 8.40 7.95 3m1aJ1 ASP 72 HA 0.03 0.02 0.55 -0.75 4.63 4.47 3m1aJ1 ASP 72 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 3m1aJ1 ASP 72 HB3 0.03 0.08 0.19 -0.04 2.70 2.96 3m1aJ1 VAL 73 H 0.04 0.67 -0.03 -0.55 8.24 8.37 3m1aJ1 VAL 73 HA 0.22 -0.01 0.41 -0.75 4.13 3.99 3m1aJ1 VAL 73 HB 0.01 0.12 0.14 -0.04 2.12 2.35 3m1aJ1 VAL 73 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.67 3m1aJ1 VAL 73 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 3m1aJ1 LEU 74 H 0.04 0.66 -0.11 -0.55 8.37 8.41 3m1aJ1 LEU 74 HA 0.05 -0.00 0.17 -0.75 4.35 3.81 3m1aJ1 LEU 74 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 3m1aJ1 LEU 74 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 3m1aJ1 LEU 74 HG 0.00 0.08 -0.07 -0.04 1.64 1.61 3m1aJ1 LEU 74 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 3m1aJ1 LEU 74 HD23 0.00 0.01 -0.17 -0.04 0.89 0.70 3m1aJ1 ALA 75 H 0.04 0.47 -0.31 -0.55 8.40 8.05 3m1aJ1 ALA 75 HA 0.01 0.01 0.43 -0.75 4.34 4.04 3m1aJ1 ALA 75 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 3m1aJ1 ARG 76 H 0.06 0.45 -0.14 -0.55 8.46 8.28 3m1aJ1 ARG 76 HA -0.05 0.08 0.47 -0.75 4.34 4.08 3m1aJ1 ARG 76 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 3m1aJ1 ARG 76 HB3 -0.20 -0.04 0.02 -0.04 1.80 1.55 3m1aJ1 ARG 76 HG2 -0.04 -0.02 -0.04 -0.04 1.67 1.53 3m1aJ1 ARG 76 HG3 0.01 0.06 0.02 -0.04 1.67 1.72 3m1aJ1 ARG 76 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.11 3m1aJ1 ARG 76 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.08 3m1aJ1 TYR 77 H 0.19 0.66 0.05 -0.55 8.29 8.63 3m1aJ1 TYR 77 HA 0.01 0.12 0.69 -0.75 4.56 4.62 3m1aJ1 TYR 77 HB2 0.01 0.16 0.08 -0.04 3.06 3.26 3m1aJ1 TYR 77 HB3 0.01 0.02 0.10 -0.04 2.98 3.07 3m1aJ1 TYR 77 HD2 0.01 0.04 0.03 -0.04 7.15 7.20 3m1aJ1 TYR 77 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 3m1aJ1 GLY 78 H 0.08 0.33 -0.23 -0.55 8.43 8.07 3m1aJ1 GLY 78 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 3m1aJ1 GLY 78 HA3 0.04 0.07 0.55 -0.51 4.01 4.16 3m1aJ1 ARG 79 H 0.10 0.19 -0.63 -0.55 8.46 7.58 3m1aJ1 ARG 79 HA 0.01 0.07 0.57 -0.75 4.34 4.24 3m1aJ1 ARG 79 HB2 -0.00 0.03 0.01 -0.04 1.90 1.89 3m1aJ1 ARG 79 HB3 0.02 0.11 -0.37 -0.04 1.80 1.51 3m1aJ1 ARG 79 HG2 0.06 0.09 -0.13 -0.04 1.67 1.65 3m1aJ1 ARG 79 HG3 0.02 -0.14 -0.38 -0.04 1.67 1.13 3m1aJ1 ARG 79 HD2 0.01 0.03 -0.10 -0.04 3.22 3.12 3m1aJ1 ARG 79 HD3 0.02 0.02 -0.09 -0.04 3.22 3.13 3m1aJ1 VAL 80 H -0.03 0.30 0.10 -0.55 8.24 8.06 3m1aJ1 VAL 80 HA -0.06 0.10 0.47 -0.75 4.13 3.89 3m1aJ1 VAL 80 HB -0.06 0.05 0.05 -0.04 2.12 2.11 3m1aJ1 VAL 80 HG13 -0.11 -0.03 -0.31 -0.04 0.97 0.48 3m1aJ1 VAL 80 HG23 -0.06 -0.02 -0.19 -0.04 0.95 0.65 3m1aJ1 ASP 81 H -0.08 0.32 0.21 -0.55 8.40 8.30 3m1aJ1 ASP 81 HA -0.10 0.21 0.71 -0.75 4.63 4.70 3m1aJ1 ASP 81 HB2 -0.10 0.00 0.16 -0.04 2.71 2.73 3m1aJ1 ASP 81 HB3 -0.11 0.01 0.01 -0.04 2.70 2.58 3m1aJ1 VAL 82 H -0.32 0.53 0.26 -0.55 8.24 8.16 3m1aJ1 VAL 82 HA -0.44 0.31 1.06 -0.75 4.13 4.30 3m1aJ1 VAL 82 HB -1.94 -0.09 0.05 -0.04 2.12 0.11 3m1aJ1 VAL 82 HG13 -1.45 -0.02 -0.23 -0.04 0.97 -0.77 3m1aJ1 VAL 82 HG23 -0.83 0.00 -0.23 -0.04 0.95 -0.14 3m1aJ1 LEU 83 H -0.25 0.74 0.31 -0.55 8.37 8.62 3m1aJ1 LEU 83 HA -0.13 0.18 1.03 -0.75 4.35 4.68 3m1aJ1 LEU 83 HB2 -0.10 0.05 0.02 -0.04 1.64 1.57 3m1aJ1 LEU 83 HB3 -0.12 0.05 0.21 -0.04 1.64 1.75 3m1aJ1 LEU 83 HG -0.07 -0.11 -0.31 -0.04 1.64 1.11 3m1aJ1 LEU 83 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 3m1aJ1 LEU 83 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.66 3m1aJ1 VAL 84 H -0.06 0.83 0.35 -0.55 8.24 8.82 3m1aJ1 VAL 84 HA -0.08 0.37 1.09 -0.75 4.13 4.75 3m1aJ1 VAL 84 HB 0.03 -0.11 0.22 -0.04 2.12 2.21 3m1aJ1 VAL 84 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.69 3m1aJ1 VAL 84 HG23 0.09 0.02 -0.22 -0.04 0.95 0.80 3m1aJ1 ASN 85 H -0.06 0.59 0.18 -0.55 8.53 8.69 3m1aJ1 ASN 85 HA -0.03 -0.05 0.84 -0.75 4.76 4.76 3m1aJ1 ASN 85 HB2 -0.05 0.01 0.24 -0.04 2.88 3.03 3m1aJ1 ASN 85 HB3 -0.04 0.05 0.11 -0.04 2.79 2.87 3m1aJ1 ASN 85 HD21 -0.04 0.05 -0.07 -0.04 7.03 6.92 3m1aJ1 ASN 85 HD22 -0.05 0.03 -0.10 -0.04 7.74 7.57 3m1aJ1 ASN 86 H -0.03 0.05 0.21 -0.55 8.53 8.21 3m1aJ1 ASN 86 HA -0.03 0.22 0.96 -0.75 4.76 5.16 3m1aJ1 ASN 86 HB2 -0.09 -0.03 -0.10 -0.04 2.88 2.63 3m1aJ1 ASN 86 HB3 -0.04 0.45 0.10 -0.04 2.79 3.25 3m1aJ1 ASN 86 HD21 0.02 -0.24 0.11 -0.04 7.03 6.88 3m1aJ1 ASN 86 HD22 -0.01 0.33 0.08 -0.04 7.74 8.10 3m1aJ1 ALA 87 H -0.00 -0.10 -0.00 -0.55 8.40 7.76 3m1aJ1 ALA 87 HA 0.03 -0.04 0.39 -0.75 4.34 3.96 3m1aJ1 ALA 87 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 3m1aJ1 GLY 88 H 0.05 0.11 0.30 -0.55 8.43 8.34 3m1aJ1 GLY 88 HA2 0.08 -0.03 0.35 -0.51 4.01 3.90 3m1aJ1 GLY 88 HA3 0.24 0.25 0.38 -0.51 4.01 4.37 3m1aJ1 ARG 89 H 0.24 0.31 0.21 -0.55 8.46 8.66 3m1aJ1 ARG 89 HA 0.09 0.18 0.61 -0.75 4.34 4.46 3m1aJ1 ARG 89 HB2 0.04 0.06 -0.09 -0.04 1.90 1.87 3m1aJ1 ARG 89 HB3 0.01 -0.06 -0.15 -0.04 1.80 1.56 3m1aJ1 ARG 89 HG2 -0.09 -0.05 -0.10 -0.04 1.67 1.38 3m1aJ1 ARG 89 HG3 0.00 0.14 -0.38 -0.04 1.67 1.40 3m1aJ1 ARG 89 HD2 0.02 -0.02 -0.15 -0.04 3.22 3.03 3m1aJ1 ARG 89 HD3 -0.06 -0.03 -0.12 -0.04 3.22 2.96 3m1aJ1 THR 90 H 0.04 0.55 0.30 -0.55 8.28 8.62 3m1aJ1 THR 90 HA -0.01 0.00 0.88 -0.75 4.39 4.50 3m1aJ1 THR 90 HB -0.08 0.00 0.09 -0.04 4.32 4.29 3m1aJ1 THR 90 HG23 -0.29 0.01 0.04 -0.04 1.22 0.94 3m1aJ1 GLN 91 H -0.22 0.29 0.18 -0.55 8.47 8.18 3m1aJ1 GLN 91 HA -0.19 0.36 0.90 -0.75 4.36 4.68 3m1aJ1 GLN 91 HB2 -0.02 0.04 -0.25 -0.04 2.15 1.88 3m1aJ1 GLN 91 HB3 -0.01 -0.08 -0.00 -0.04 2.02 1.89 3m1aJ1 GLN 91 HG2 -0.01 -0.11 -0.28 -0.04 2.40 1.96 3m1aJ1 GLN 91 HG3 0.07 0.14 -0.01 -0.04 2.39 2.56 3m1aJ1 GLN 91 HE21 -0.12 0.12 -0.22 -0.04 6.97 6.71 3m1aJ1 GLN 91 HE22 -0.04 -0.07 -0.18 -0.04 7.69 7.36 3m1aJ1 VAL 92 H -0.28 0.59 0.38 -0.55 8.24 8.37 3m1aJ1 VAL 92 HA 0.07 0.36 1.00 -0.75 4.13 4.81 3m1aJ1 VAL 92 HB -0.05 -0.02 0.08 -0.04 2.12 2.10 3m1aJ1 VAL 92 HG13 0.21 -0.01 -0.12 -0.04 0.97 1.00 3m1aJ1 VAL 92 HG23 0.09 0.01 -0.22 -0.04 0.95 0.79 3m1aJ1 GLY 93 H 0.09 0.63 0.31 -0.55 8.43 8.91 3m1aJ1 GLY 93 HA2 0.08 0.07 0.33 -0.51 4.01 3.98 3m1aJ1 GLY 93 HA3 0.06 0.08 0.50 -0.51 4.01 4.14 3m1aJ1 ALA 94 H -0.02 0.23 0.14 -0.55 8.40 8.19 3m1aJ1 ALA 94 HA -0.06 -0.03 0.61 -0.75 4.34 4.10 3m1aJ1 ALA 94 HB3 -0.52 0.03 0.14 -0.04 1.41 1.02 3m1aJ1 PHE 95 H 0.07 0.13 0.22 -0.55 8.34 8.20 3m1aJ1 PHE 95 HA -0.04 0.09 0.41 -0.75 4.62 4.32 3m1aJ1 PHE 95 HB2 -0.02 -0.01 0.16 -0.04 3.15 3.23 3m1aJ1 PHE 95 HB3 -0.05 -0.04 0.17 -0.04 3.06 3.09 3m1aJ1 PHE 95 HD2 -0.00 -0.05 -0.12 -0.04 7.28 7.07 3m1aJ1 PHE 95 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 3m1aJ1 PHE 95 HZ 0.00 0.05 -0.04 -0.04 7.32 7.28 3m1aJ1 GLU 96 H 0.03 0.02 -0.13 -0.55 8.60 7.97 3m1aJ1 GLU 96 HA 0.05 0.16 0.33 -0.75 4.29 4.07 3m1aJ1 GLU 96 HB2 0.18 -0.03 0.08 -0.04 2.09 2.27 3m1aJ1 GLU 96 HB3 0.05 -0.05 -0.06 -0.04 1.99 1.89 3m1aJ1 GLU 96 HG2 0.11 0.04 0.04 -0.04 2.34 2.49 3m1aJ1 GLU 96 HG3 0.17 0.04 0.04 -0.04 2.34 2.55 3m1aJ1 GLU 97 H -0.11 0.13 -0.56 -0.55 8.60 7.50 3m1aJ1 GLU 97 HA 0.00 0.15 0.55 -0.75 4.29 4.23 3m1aJ1 THR 98 H -0.10 0.37 -0.18 -0.55 8.28 7.82 3m1aJ1 THR 98 HA -0.03 -0.07 0.54 -0.75 4.39 4.08 3m1aJ1 THR 98 HB -0.22 0.21 0.15 -0.04 4.32 4.42 3m1aJ1 THR 98 HG23 -0.10 -0.01 -0.18 -0.04 1.22 0.90 3m1aJ1 THR 99 H -0.03 0.05 0.21 -0.55 8.28 7.96 3m1aJ1 THR 99 HA -0.05 0.24 0.57 -0.75 4.39 4.39 3m1aJ1 THR 99 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 3m1aJ1 THR 99 HG23 0.01 0.06 0.09 -0.04 1.22 1.34 3m1aJ1 GLU 100 H -0.05 0.22 0.16 -0.55 8.60 8.38 3m1aJ1 GLU 100 HA -0.07 0.13 0.38 -0.75 4.29 3.98 3m1aJ1 GLU 100 HB2 -0.05 0.09 0.12 -0.04 2.09 2.21 3m1aJ1 GLU 100 HB3 -0.04 -0.00 0.12 -0.04 1.99 2.02 3m1aJ1 GLU 100 HG2 -0.04 -0.01 -0.16 -0.04 2.34 2.09 3m1aJ1 GLU 100 HG3 -0.05 -0.02 0.07 -0.04 2.34 2.30 3m1aJ1 ARG 101 H -0.04 0.11 -0.07 -0.55 8.46 7.91 3m1aJ1 ARG 101 HA -0.04 0.12 0.45 -0.75 4.34 4.11 3m1aJ1 GLU 102 H -0.08 0.05 -0.31 -0.55 8.60 7.71 3m1aJ1 GLU 102 HA -0.21 0.07 0.40 -0.75 4.29 3.79 3m1aJ1 GLU 102 HB2 -0.09 0.11 0.11 -0.04 2.09 2.17 3m1aJ1 GLU 102 HB3 -0.17 0.02 -0.03 -0.04 1.99 1.76 3m1aJ1 GLU 102 HG2 -0.50 0.05 0.01 -0.04 2.34 1.86 3m1aJ1 GLU 102 HG3 -0.14 -0.05 0.03 -0.04 2.34 2.13 3m1aJ1 LEU 103 H -0.06 0.46 -0.22 -0.55 8.37 8.01 3m1aJ1 LEU 103 HA 0.01 0.01 0.47 -0.75 4.35 4.09 3m1aJ1 LEU 103 HB2 -0.05 0.05 0.00 -0.04 1.64 1.60 3m1aJ1 LEU 103 HB3 -0.02 0.08 0.13 -0.04 1.64 1.79 3m1aJ1 LEU 103 HG 0.15 0.01 -0.17 -0.04 1.64 1.58 3m1aJ1 LEU 103 HD13 0.16 -0.02 -0.00 -0.04 0.93 1.04 3m1aJ1 LEU 103 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 3m1aJ1 ARG 104 H 0.00 0.70 0.04 -0.55 8.46 8.65 3m1aJ1 ARG 104 HA 0.14 0.03 0.42 -0.75 4.34 4.17 3m1aJ1 ARG 104 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 3m1aJ1 ARG 104 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 3m1aJ1 ARG 104 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 3m1aJ1 ARG 104 HG3 -0.02 0.09 0.09 -0.04 1.67 1.78 3m1aJ1 ARG 104 HD2 -0.03 -0.05 -0.09 -0.04 3.22 3.00 3m1aJ1 ARG 104 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 3m1aJ1 ASP 105 H -0.03 0.49 -0.31 -0.55 8.40 8.00 3m1aJ1 ASP 105 HA -0.02 0.02 0.47 -0.75 4.63 4.34 3m1aJ1 ASP 105 HB2 -0.12 0.08 0.13 -0.04 2.71 2.76 3m1aJ1 ASP 105 HB3 -0.11 -0.06 -0.05 -0.04 2.70 2.44 3m1aJ1 LEU 106 H -0.09 0.43 -0.19 -0.55 8.37 7.98 3m1aJ1 LEU 106 HA -0.32 -0.01 0.38 -0.75 4.35 3.64 3m1aJ1 LEU 106 HB2 -0.17 0.11 0.12 -0.04 1.64 1.66 3m1aJ1 LEU 106 HB3 -0.25 0.08 0.05 -0.04 1.64 1.48 3m1aJ1 LEU 106 HG -0.42 0.02 -0.04 -0.04 1.64 1.16 3m1aJ1 LEU 106 HD13 -0.23 0.01 -0.06 -0.04 0.93 0.60 3m1aJ1 LEU 106 HD23 -0.12 0.00 -0.25 -0.04 0.89 0.49 3m1aJ1 PHE 107 H 0.12 0.50 -0.12 -0.55 8.34 8.29 3m1aJ1 PHE 107 HA -0.16 0.04 0.51 -0.75 4.62 4.26 3m1aJ1 PHE 107 HB2 0.05 0.08 0.13 -0.04 3.15 3.36 3m1aJ1 PHE 107 HB3 -0.06 -0.02 -0.01 -0.04 3.06 2.92 3m1aJ1 PHE 107 HD2 -0.23 0.12 -0.01 -0.04 7.28 7.11 3m1aJ1 PHE 107 HE2 -0.11 0.01 -0.07 -0.04 7.38 7.17 3m1aJ1 PHE 107 HZ -0.08 0.00 -0.16 -0.04 7.32 7.04 3m1aJ1 GLU 108 H 0.16 0.55 -0.16 -0.55 8.60 8.60 3m1aJ1 GLU 108 HA 0.34 -0.05 0.47 -0.75 4.29 4.29 3m1aJ1 GLU 108 HB2 0.03 0.16 0.20 -0.04 2.09 2.44 3m1aJ1 GLU 108 HB3 0.05 -0.08 0.01 -0.04 1.99 1.93 3m1aJ1 GLU 108 HG2 0.10 0.21 0.11 -0.04 2.34 2.71 3m1aJ1 GLU 108 HG3 0.02 -0.04 0.07 -0.04 2.34 2.34 3m1aJ1 LEU 109 H -0.10 0.43 -0.18 -0.55 8.37 7.98 3m1aJ1 LEU 109 HA -0.04 -0.06 0.31 -0.75 4.35 3.81 3m1aJ1 LEU 109 HB2 -0.40 0.12 0.14 -0.04 1.64 1.46 3m1aJ1 LEU 109 HB3 -0.16 0.01 -0.10 -0.04 1.64 1.35 3m1aJ1 LEU 109 HG -0.09 0.04 -0.01 -0.04 1.64 1.54 3m1aJ1 LEU 109 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 3m1aJ1 LEU 109 HD23 -0.03 -0.04 -0.08 -0.04 0.89 0.69 3m1aJ1 HIS 110 H -0.21 0.53 -0.01 -0.55 8.41 8.18 3m1aJ1 HIS 110 HA -0.14 0.22 0.55 -0.75 4.63 4.50 3m1aJ1 HIS 110 HB2 -0.37 -0.02 0.03 -0.04 3.26 2.87 3m1aJ1 HIS 110 HB3 -0.31 0.04 -0.04 -0.04 3.20 2.85 3m1aJ1 HIS 110 HD2 -0.11 0.23 -0.09 -0.04 6.97 6.95 3m1aJ1 HIS 110 HE1 -0.11 0.02 0.12 -0.04 7.75 7.73 3m1aJ1 VAL 111 H -0.10 0.40 -0.09 -0.55 8.24 7.90 3m1aJ1 VAL 111 HA -0.13 0.26 1.06 -0.75 4.13 4.56 3m1aJ1 VAL 111 HB -0.43 -0.03 0.15 -0.04 2.12 1.76 3m1aJ1 VAL 111 HG13 -0.28 -0.00 -0.15 -0.04 0.97 0.50 3m1aJ1 VAL 111 HG23 -0.20 -0.01 -0.08 -0.04 0.95 0.61 3m1aJ1 PHE 112 H -0.11 0.37 0.18 -0.55 8.34 8.22 3m1aJ1 PHE 112 HA 0.01 0.07 0.37 -0.75 4.62 4.31 3m1aJ1 PHE 112 HB2 0.01 -0.01 0.16 -0.04 3.15 3.28 3m1aJ1 PHE 112 HB3 0.00 -0.01 0.04 -0.04 3.06 3.06 3m1aJ1 PHE 112 HD2 0.03 -0.00 -0.13 -0.04 7.28 7.13 3m1aJ1 PHE 112 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 3m1aJ1 PHE 112 HZ -0.12 0.00 -0.04 -0.04 7.32 7.13 3m1aJ1 GLY 113 H 0.11 0.59 0.07 -0.55 8.43 8.66 3m1aJ1 GLY 113 HA2 0.05 -0.01 0.40 -0.51 4.01 3.94 3m1aJ1 GLY 113 HA3 0.04 0.11 0.32 -0.51 4.01 3.97 3m1aJ1 PRO 114 HA -0.01 -0.03 0.35 -0.51 4.44 4.24 3m1aJ1 PRO 114 HB2 -0.04 0.12 -0.04 -0.04 2.28 2.29 3m1aJ1 PRO 114 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 3m1aJ1 PRO 114 HG2 -0.03 0.29 -0.24 -0.04 2.03 2.01 3m1aJ1 PRO 114 HG3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 3m1aJ1 PRO 114 HD2 -0.01 0.01 -0.84 -0.04 3.68 2.79 3m1aJ1 PRO 114 HD3 0.01 0.20 -0.18 -0.04 3.65 3.63 3m1aJ1 ALA 115 H 0.00 0.61 -0.22 -0.55 8.40 8.25 3m1aJ1 ALA 115 HA -0.00 0.02 0.39 -0.75 4.34 3.99 3m1aJ1 ALA 115 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3m1aJ1 ARG 116 H 0.05 0.61 -0.10 -0.55 8.46 8.46 3m1aJ1 ARG 116 HA 0.02 0.03 0.45 -0.75 4.34 4.08 3m1aJ1 ARG 116 HB2 0.04 -0.00 0.11 -0.04 1.90 2.01 3m1aJ1 ARG 116 HB3 0.03 0.08 0.13 -0.04 1.80 2.00 3m1aJ1 ARG 116 HG2 0.01 -0.00 -0.15 -0.04 1.67 1.49 3m1aJ1 ARG 116 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 3m1aJ1 ARG 116 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 3m1aJ1 ARG 116 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 3m1aJ1 LEU 117 H 0.01 0.53 -0.08 -0.55 8.37 8.28 3m1aJ1 LEU 117 HA -0.01 0.01 0.38 -0.75 4.35 3.98 3m1aJ1 LEU 117 HB2 -0.00 0.09 0.10 -0.04 1.64 1.78 3m1aJ1 LEU 117 HB3 -0.02 0.06 0.03 -0.04 1.64 1.67 3m1aJ1 LEU 117 HG -0.01 -0.07 -0.02 -0.04 1.64 1.50 3m1aJ1 LEU 117 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3m1aJ1 LEU 117 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3m1aJ1 THR 118 H -0.01 0.73 -0.06 -0.55 8.28 8.39 3m1aJ1 THR 118 HA -0.03 0.02 0.40 -0.75 4.39 4.03 3m1aJ1 THR 118 HB -0.02 0.08 0.08 -0.04 4.32 4.43 3m1aJ1 THR 118 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.03 3m1aJ1 ARG 119 H -0.00 0.52 -0.17 -0.55 8.46 8.25 3m1aJ1 ARG 119 HA -0.01 0.03 0.42 -0.75 4.34 4.03 3m1aJ1 ARG 119 HB2 0.00 0.23 0.19 -0.04 1.90 2.28 3m1aJ1 ARG 119 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 3m1aJ1 ARG 119 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.65 3m1aJ1 ARG 119 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 3m1aJ1 ARG 119 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3m1aJ1 ARG 119 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3m1aJ1 ALA 120 H -0.01 0.35 -0.40 -0.55 8.40 7.79 3m1aJ1 ALA 120 HA -0.01 0.01 0.44 -0.75 4.34 4.02 3m1aJ1 ALA 120 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 3m1aJ1 LEU 121 H -0.02 0.30 -0.28 -0.55 8.37 7.82 3m1aJ1 LEU 121 HA -0.03 0.09 0.59 -0.75 4.35 4.24 3m1aJ1 LEU 121 HB2 -0.04 0.05 0.05 -0.04 1.64 1.66 3m1aJ1 LEU 121 HB3 -0.05 0.02 0.02 -0.04 1.64 1.59 3m1aJ1 LEU 121 HG -0.03 0.03 -0.08 -0.04 1.64 1.53 3m1aJ1 LEU 121 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3m1aJ1 LEU 121 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 3m1aJ1 LEU 122 H -0.03 0.34 -0.07 -0.55 8.37 8.06 3m1aJ1 LEU 122 HA -0.03 0.07 0.37 -0.75 4.35 4.00 3m1aJ1 LEU 122 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 3m1aJ1 LEU 122 HB3 -0.02 0.02 0.06 -0.04 1.64 1.65 3m1aJ1 LEU 122 HG -0.00 0.05 -0.09 -0.04 1.64 1.55 3m1aJ1 LEU 122 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3m1aJ1 LEU 122 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 3m1aJ1 PRO 123 HA -0.09 0.05 0.43 -0.51 4.44 4.31 3m1aJ1 PRO 123 HB2 -0.04 0.02 -0.04 -0.04 2.28 2.18 3m1aJ1 PRO 123 HB3 -0.06 -0.04 0.05 -0.04 2.02 1.93 3m1aJ1 PRO 123 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 3m1aJ1 PRO 123 HG3 -0.04 -0.03 0.04 -0.04 2.03 1.96 3m1aJ1 PRO 123 HD2 -0.03 0.15 -0.36 -0.04 3.68 3.40 3m1aJ1 PRO 123 HD3 -0.03 0.15 0.06 -0.04 3.65 3.79 3m1aJ1 GLN 124 H -0.04 0.19 -0.33 -0.55 8.47 7.75 3m1aJ1 GLN 124 HA -0.04 0.02 0.43 -0.75 4.36 4.01 3m1aJ1 GLN 124 HB2 -0.02 0.01 0.15 -0.04 2.15 2.25 3m1aJ1 GLN 124 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 3m1aJ1 GLN 124 HG2 -0.02 -0.10 0.06 -0.04 2.40 2.30 3m1aJ1 GLN 124 HG3 -0.03 0.21 0.10 -0.04 2.39 2.63 3m1aJ1 GLN 124 HE21 -0.05 0.33 0.18 -0.04 6.97 7.38 3m1aJ1 GLN 124 HE22 -0.04 0.59 0.21 -0.04 7.69 8.40 3m1aJ1 ARG 126 HA -0.17 -0.03 0.32 -0.75 4.34 3.71 3m1aJ1 ARG 126 HB2 -0.21 0.05 0.12 -0.04 1.90 1.82 3m1aJ1 ARG 126 HB3 -0.27 -0.01 0.07 -0.04 1.80 1.55 3m1aJ1 ARG 126 HG2 -1.22 0.00 0.03 -0.04 1.67 0.44 3m1aJ1 ARG 126 HG3 -0.83 -0.01 0.02 -0.04 1.67 0.82 3m1aJ1 ARG 126 HD2 -0.64 -0.02 -0.03 -0.04 3.22 2.48 3m1aJ1 ARG 126 HD3 -0.92 -0.03 -0.02 -0.04 3.22 2.21 3m1aJ1 GLU 127 H -0.10 0.64 -0.28 -0.55 8.60 8.31 3m1aJ1 GLU 127 HA -0.08 -0.02 0.36 -0.75 4.29 3.79 3m1aJ1 ARG 128 H -0.04 0.43 0.21 -0.55 8.46 8.50 3m1aJ1 ARG 128 HA -0.02 0.02 0.69 -0.75 4.34 4.28 3m1aJ1 ARG 128 HB2 -0.02 -0.02 0.16 -0.04 1.90 1.98 3m1aJ1 ARG 128 HB3 -0.02 0.13 0.17 -0.04 1.80 2.03 3m1aJ1 ARG 128 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.41 3m1aJ1 ARG 128 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.62 3m1aJ1 ARG 128 HD2 -0.01 -0.07 -0.05 -0.04 3.22 3.05 3m1aJ1 ARG 128 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 3m1aJ1 GLY 129 H -0.03 0.17 -0.25 -0.55 8.43 7.77 3m1aJ1 GLY 129 HA2 0.04 0.18 0.40 -0.51 4.01 4.11 3m1aJ1 GLY 129 HA3 0.02 -0.02 0.64 -0.51 4.01 4.14 3m1aJ1 SER 130 H -0.01 0.12 -0.11 -0.55 8.46 7.91 3m1aJ1 SER 130 HA 0.00 0.25 0.30 -0.75 4.49 4.29 3m1aJ1 SER 130 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 3m1aJ1 SER 130 HB3 -0.00 0.10 -0.21 -0.04 3.93 3.79 3m1aJ1 GLY 131 H -0.03 0.30 0.24 -0.55 8.43 8.39 3m1aJ1 GLY 131 HA2 -0.09 0.05 0.39 -0.51 4.01 3.85 3m1aJ1 GLY 131 HA3 -0.07 0.17 0.77 -0.51 4.01 4.36 3m1aJ1 SER 132 H -0.18 0.67 0.44 -0.55 8.46 8.84 3m1aJ1 SER 132 HA -0.11 0.32 1.01 -0.75 4.49 4.96 3m1aJ1 SER 132 HB2 -0.35 -0.07 0.11 -0.04 3.95 3.60 3m1aJ1 SER 132 HB3 -0.23 -0.06 -0.07 -0.04 3.93 3.53 3m1aJ1 VAL 133 H -0.10 0.76 0.34 -0.55 8.24 8.69 3m1aJ1 VAL 133 HA -0.13 0.12 0.99 -0.75 4.13 4.35 3m1aJ1 VAL 133 HB -0.06 0.01 0.20 -0.04 2.12 2.23 3m1aJ1 VAL 133 HG13 -0.06 -0.04 -0.15 -0.04 0.97 0.68 3m1aJ1 VAL 133 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.74 3m1aJ1 VAL 134 H -0.14 0.90 0.31 -0.55 8.24 8.76 3m1aJ1 VAL 134 HA -0.07 0.28 1.08 -0.75 4.13 4.66 3m1aJ1 VAL 134 HB -0.12 -0.05 0.15 -0.04 2.12 2.06 3m1aJ1 VAL 134 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 3m1aJ1 VAL 134 HG23 -0.18 0.01 -0.24 -0.04 0.95 0.50 3m1aJ1 ASN 135 H -0.05 0.67 0.31 -0.55 8.53 8.92 3m1aJ1 ASN 135 HA -0.06 0.09 0.90 -0.75 4.76 4.93 3m1aJ1 ASN 135 HB2 -0.05 0.00 0.12 -0.04 2.88 2.91 3m1aJ1 ASN 135 HB3 -0.07 0.03 -0.03 -0.04 2.79 2.69 3m1aJ1 ASN 135 HD21 -0.05 0.00 -0.12 -0.04 7.03 6.83 3m1aJ1 ASN 135 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 3m1aJ1 ILE 136 H -0.06 0.66 0.34 -0.55 8.25 8.65 3m1aJ1 ILE 136 HA 0.02 -0.03 0.67 -0.75 4.18 4.08 3m1aJ1 ILE 136 HB -0.02 0.06 0.35 -0.04 1.89 2.24 3m1aJ1 ILE 136 HG12 -0.08 0.16 -0.08 -0.04 1.49 1.45 3m1aJ1 ILE 136 HG13 -0.12 -0.12 -0.04 -0.04 1.21 0.89 3m1aJ1 ILE 136 HG23 0.18 -0.01 -0.02 -0.04 0.93 1.04 3m1aJ1 ILE 136 HD13 -0.14 -0.02 -0.18 -0.04 0.88 0.49 3m1aJ1 SER 137 H -0.01 0.52 0.37 -0.55 8.46 8.80 3m1aJ1 SER 137 HA -0.19 0.12 0.80 -0.75 4.49 4.45 3m1aJ1 SER 137 HB2 -0.09 0.04 0.03 -0.04 3.95 3.89 3m1aJ1 SER 137 HB3 -0.04 0.12 0.11 -0.04 3.93 4.08 3m1aJ1 SER 138 H -0.08 0.33 0.27 -0.55 8.46 8.42 3m1aJ1 SER 138 HA 0.01 0.28 0.61 -0.75 4.49 4.63 3m1aJ1 SER 138 HB2 -0.01 0.26 -0.13 -0.04 3.95 4.02 3m1aJ1 SER 138 HB3 -0.20 -0.08 -0.12 -0.04 3.93 3.49 3m1aJ1 PHE 139 H 0.02 0.40 0.08 -0.55 8.34 8.29 3m1aJ1 PHE 139 HA 0.06 0.14 0.61 -0.75 4.62 4.67 3m1aJ1 PHE 139 HB2 0.12 0.03 0.04 -0.04 3.15 3.30 3m1aJ1 PHE 139 HB3 0.13 0.02 0.09 -0.04 3.06 3.26 3m1aJ1 PHE 139 HD2 -0.01 0.09 -0.14 -0.04 7.28 7.19 3m1aJ1 PHE 139 HE2 -0.14 -0.01 -0.04 -0.04 7.38 7.15 3m1aJ1 PHE 139 HZ -0.19 0.03 -0.05 -0.04 7.32 7.06 3m1aJ1 GLY 140 H -0.63 0.08 -0.24 -0.55 8.43 7.09 3m1aJ1 GLY 140 HA2 -0.07 0.23 0.45 -0.51 4.01 4.11 3m1aJ1 GLY 140 HA3 -0.18 0.00 0.27 -0.51 4.01 3.59 3m1aJ1 GLY 141 H -0.14 0.30 -0.61 -0.55 8.43 7.43 3m1aJ1 GLY 141 HA2 -0.19 0.02 0.32 -0.51 4.01 3.65 3m1aJ1 GLY 141 HA3 -0.13 0.07 0.15 -0.51 4.01 3.59 3m1aJ1 GLN 142 H -0.06 0.31 -0.37 -0.55 8.47 7.81 3m1aJ1 GLN 142 HA -0.06 0.24 0.91 -0.75 4.36 4.70 3m1aJ1 GLN 142 HB2 0.01 0.04 0.04 -0.04 2.15 2.21 3m1aJ1 GLN 142 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 3m1aJ1 GLN 142 HG2 0.02 0.05 -0.01 -0.04 2.40 2.43 3m1aJ1 GLN 142 HG3 0.01 -0.04 -0.29 -0.04 2.39 2.03 3m1aJ1 GLN 142 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 3m1aJ1 GLN 142 HE22 0.12 0.01 0.02 -0.04 7.69 7.79 3m1aJ1 LEU 143 H -0.13 0.29 -0.11 -0.55 8.37 7.87 3m1aJ1 LEU 143 HA -0.28 0.10 0.66 -0.75 4.35 4.08 3m1aJ1 LEU 143 HB2 -0.16 -0.03 0.06 -0.04 1.64 1.47 3m1aJ1 LEU 143 HB3 -0.89 0.13 -0.34 -0.04 1.64 0.50 3m1aJ1 LEU 143 HG 0.06 -0.01 -0.15 -0.04 1.64 1.50 3m1aJ1 LEU 143 HD13 0.25 -0.03 -0.29 -0.04 0.93 0.82 3m1aJ1 LEU 143 HD23 0.18 -0.01 -0.21 -0.04 0.89 0.81 3m1aJ1 SER 144 H -0.00 0.29 0.19 -0.55 8.46 8.40 3m1aJ1 SER 144 HA -0.30 0.14 0.70 -0.75 4.49 4.28 3m1aJ1 SER 144 HB2 -0.08 0.11 -0.33 -0.04 3.95 3.60 3m1aJ1 SER 144 HB3 -0.02 -0.01 -0.10 -0.04 3.93 3.75 3m1aJ1 PHE 145 H -0.30 0.28 0.16 -0.55 8.34 7.93 3m1aJ1 PHE 145 HA 0.09 0.13 0.47 -0.75 4.62 4.55 3m1aJ1 PHE 145 HB2 0.05 -0.07 0.14 -0.04 3.15 3.23 3m1aJ1 PHE 145 HB3 0.07 0.16 0.07 -0.04 3.06 3.32 3m1aJ1 PHE 145 HD2 0.00 0.17 -0.28 -0.04 7.28 7.13 3m1aJ1 PHE 145 HE2 -0.53 0.02 -0.10 -0.04 7.38 6.72 3m1aJ1 PHE 145 HZ -0.73 0.00 -0.07 -0.04 7.32 6.48 3m1aJ1 ALA 146 H 0.29 0.20 0.14 -0.55 8.40 8.48 3m1aJ1 ALA 146 HA 0.17 -0.08 0.34 -0.75 4.34 4.02 3m1aJ1 ALA 146 HB3 0.16 0.05 0.02 -0.04 1.41 1.59 3m1aJ1 GLY 147 H 0.13 0.03 0.18 -0.55 8.43 8.21 3m1aJ1 GLY 147 HA2 0.11 -0.04 0.06 -0.51 4.01 3.63 3m1aJ1 GLY 147 HA3 0.17 0.15 0.37 -0.51 4.01 4.20 3m1aJ1 PHE 148 H 0.20 0.48 -0.25 -0.55 8.34 8.22 3m1aJ1 PHE 148 HA -0.06 0.24 0.88 -0.75 4.62 4.93 3m1aJ1 PHE 148 HB2 -0.30 0.14 -0.05 -0.04 3.15 2.91 3m1aJ1 PHE 148 HB3 -0.54 -0.11 0.13 -0.04 3.06 2.50 3m1aJ1 PHE 148 HD2 -0.43 0.06 0.05 -0.04 7.28 6.92 3m1aJ1 PHE 148 HE2 -0.43 -0.02 0.01 -0.04 7.38 6.90 3m1aJ1 PHE 148 HZ -0.51 0.02 -0.00 -0.04 7.32 6.78 3m1aJ1 SER 149 H 0.08 0.08 -0.08 -0.55 8.46 7.98 3m1aJ1 SER 149 HA -0.01 0.13 0.24 -0.75 4.49 4.11 3m1aJ1 SER 149 HB2 0.16 0.10 0.02 -0.04 3.95 4.19 3m1aJ1 SER 149 HB3 0.12 -0.03 0.09 -0.04 3.93 4.06 3m1aJ1 ALA 150 H -0.01 0.11 -0.10 -0.55 8.40 7.86 3m1aJ1 ALA 150 HA -0.03 0.10 0.37 -0.75 4.34 4.04 3m1aJ1 ALA 150 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 3m1aJ1 TYR 151 H -0.12 0.11 -0.20 -0.55 8.29 7.53 3m1aJ1 TYR 151 HA -0.28 0.05 0.39 -0.75 4.56 3.97 3m1aJ1 TYR 151 HB2 -0.47 0.10 0.21 -0.04 3.06 2.86 3m1aJ1 TYR 151 HB3 -1.13 0.06 0.16 -0.04 2.98 2.04 3m1aJ1 TYR 151 HD2 -0.70 -0.00 0.00 -0.04 7.15 6.40 3m1aJ1 TYR 151 HE2 -0.26 0.03 0.01 -0.04 6.85 6.59 3m1aJ1 SER 152 H -0.36 0.48 -0.10 -0.55 8.46 7.93 3m1aJ1 SER 152 HA -0.37 0.04 0.35 -0.75 4.49 3.75 3m1aJ1 SER 152 HB2 -0.16 -0.03 0.12 -0.04 3.95 3.84 3m1aJ1 SER 152 HB3 -0.16 0.05 -0.04 -0.04 3.93 3.74 3m1aJ1 ALA 153 H -0.17 0.49 -0.16 -0.55 8.40 8.02 3m1aJ1 ALA 153 HA -0.06 0.03 0.38 -0.75 4.34 3.94 3m1aJ1 ALA 153 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 3m1aJ1 THR 154 H -0.46 0.50 -0.15 -0.55 8.28 7.62 3m1aJ1 THR 154 HA -0.80 -0.01 0.36 -0.75 4.39 3.19 3m1aJ1 THR 154 HB -0.43 -0.03 -0.07 -0.04 4.32 3.75 3m1aJ1 THR 154 HG23 -1.20 0.01 -0.13 -0.04 1.22 -0.15 3m1aJ1 LYS 155 H -0.50 0.50 -0.10 -0.55 8.42 7.76 3m1aJ1 LYS 155 HA -0.36 0.10 0.56 -0.75 4.32 3.86 3m1aJ1 LYS 155 HB2 -0.47 0.10 -0.07 -0.04 1.87 1.38 3m1aJ1 LYS 155 HB3 -0.35 -0.13 0.01 -0.04 1.79 1.28 3m1aJ1 LYS 155 HG2 -1.17 0.15 0.02 -0.04 1.46 0.43 3m1aJ1 LYS 155 HG3 -0.94 -0.12 -0.14 -0.04 1.46 0.22 3m1aJ1 LYS 155 HD2 -0.45 -0.05 0.08 -0.04 1.69 1.23 3m1aJ1 LYS 155 HD3 -0.60 0.02 -0.01 -0.04 1.68 1.04 3m1aJ1 LYS 155 HE2 -1.90 -0.08 0.00 -0.04 2.99 0.97 3m1aJ1 LYS 155 HE3 -0.81 -0.07 -0.04 -0.04 2.99 2.02 3m1aJ1 ALA 156 H -0.22 0.81 0.01 -0.55 8.40 8.45 3m1aJ1 ALA 156 HA -0.10 0.17 0.65 -0.75 4.34 4.30 3m1aJ1 ALA 156 HB3 -0.08 -0.00 0.07 -0.04 1.41 1.35 3m1aJ1 ALA 157 H -0.11 0.53 -0.15 -0.55 8.40 8.12 3m1aJ1 ALA 157 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 3m1aJ1 ALA 157 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3m1aJ1 LEU 158 H -0.16 0.52 -0.12 -0.55 8.37 8.06 3m1aJ1 LEU 158 HA -0.10 -0.00 0.50 -0.75 4.35 4.00 3m1aJ1 LEU 158 HB2 -0.18 0.13 0.23 -0.04 1.64 1.77 3m1aJ1 LEU 158 HB3 -0.15 0.04 0.08 -0.04 1.64 1.58 3m1aJ1 LEU 158 HG -0.12 0.36 0.18 -0.04 1.64 2.02 3m1aJ1 LEU 158 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.61 3m1aJ1 LEU 158 HD23 -0.08 -0.05 0.02 -0.04 0.89 0.74 3m1aJ1 GLU 159 H -0.10 0.56 -0.12 -0.55 8.60 8.39 3m1aJ1 GLU 159 HA -0.06 0.01 0.43 -0.75 4.29 3.93 3m1aJ1 GLU 159 HB2 -0.06 0.16 0.22 -0.04 2.09 2.36 3m1aJ1 GLU 159 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 3m1aJ1 GLU 159 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.21 3m1aJ1 GLU 159 HG3 -0.11 0.24 0.09 -0.04 2.34 2.52 3m1aJ1 GLN 160 H -0.05 0.59 -0.09 -0.55 8.47 8.38 3m1aJ1 GLN 160 HA -0.02 0.03 0.62 -0.75 4.36 4.24 3m1aJ1 GLN 160 HB2 -0.03 0.07 0.12 -0.04 2.15 2.28 3m1aJ1 GLN 160 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.95 3m1aJ1 GLN 160 HG2 -0.03 0.20 0.06 -0.04 2.40 2.59 3m1aJ1 GLN 160 HG3 -0.01 -0.05 0.00 -0.04 2.39 2.29 3m1aJ1 GLN 160 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 3m1aJ1 GLN 160 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.68 3m1aJ1 LEU 161 H -0.04 0.61 -0.01 -0.55 8.37 8.39 3m1aJ1 LEU 161 HA -0.02 -0.00 0.57 -0.75 4.35 4.15 3m1aJ1 LEU 161 HB2 -0.05 0.19 0.23 -0.04 1.64 1.97 3m1aJ1 LEU 161 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.55 3m1aJ1 LEU 161 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 3m1aJ1 LEU 161 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3m1aJ1 LEU 161 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.77 3m1aJ1 SER 162 H -0.04 0.44 -0.35 -0.55 8.46 7.96 3m1aJ1 SER 162 HA -0.03 0.00 0.26 -0.75 4.49 3.97 3m1aJ1 SER 162 HB2 -0.03 0.16 0.19 -0.04 3.95 4.22 3m1aJ1 SER 162 HB3 -0.03 -0.04 -0.04 -0.04 3.93 3.79 3m1aJ1 GLU 163 H -0.02 0.50 -0.04 -0.55 8.60 8.49 3m1aJ1 GLU 163 HA -0.01 0.03 0.44 -0.75 4.29 4.00 3m1aJ1 GLU 163 HB2 -0.01 0.12 0.17 -0.04 2.09 2.32 3m1aJ1 GLU 163 HB3 -0.01 0.02 0.17 -0.04 1.99 2.13 3m1aJ1 GLU 163 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 3m1aJ1 GLU 163 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.34 3m1aJ1 GLY 164 H -0.01 0.56 -0.13 -0.55 8.43 8.30 3m1aJ1 GLY 164 HA2 -0.01 -0.01 0.43 -0.51 4.01 3.91 3m1aJ1 GLY 164 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 3m1aJ1 LEU 165 H -0.01 0.61 -0.09 -0.55 8.37 8.33 3m1aJ1 LEU 165 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 3m1aJ1 LEU 165 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.63 3m1aJ1 LEU 165 HB3 -0.01 0.09 0.14 -0.04 1.64 1.82 3m1aJ1 LEU 165 HG -0.00 0.03 -0.33 -0.04 1.64 1.30 3m1aJ1 LEU 165 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 3m1aJ1 LEU 165 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3m1aJ1 ALA 166 H -0.02 0.74 -0.07 -0.55 8.40 8.51 3m1aJ1 ALA 166 HA -0.02 0.02 0.32 -0.75 4.34 3.91 3m1aJ1 ALA 166 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 3m1aJ1 ASP 167 H -0.02 0.37 -0.32 -0.55 8.40 7.87 3m1aJ1 ASP 167 HA -0.04 0.01 0.47 -0.75 4.63 4.31 3m1aJ1 ASP 167 HB2 -0.02 0.03 0.16 -0.04 2.71 2.84 3m1aJ1 ASP 167 HB3 -0.03 0.11 0.15 -0.04 2.70 2.90 3m1aJ1 GLU 168 H -0.03 0.39 -0.03 -0.55 8.60 8.39 3m1aJ1 GLU 168 HA -0.08 -0.01 0.51 -0.75 4.29 3.96 3m1aJ1 GLU 168 HB2 0.01 0.11 0.16 -0.04 2.09 2.34 3m1aJ1 GLU 168 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 3m1aJ1 GLU 168 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.25 3m1aJ1 GLU 168 HG3 -0.01 0.18 0.12 -0.04 2.34 2.59 3m1aJ1 VAL 169 H -0.04 0.49 -0.13 -0.55 8.24 8.01 3m1aJ1 VAL 169 HA -0.17 0.15 0.73 -0.75 4.13 4.08 3m1aJ1 VAL 169 HB 0.16 -0.03 0.04 -0.04 2.12 2.26 3m1aJ1 VAL 169 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 3m1aJ1 VAL 169 HG23 0.01 0.11 -0.21 -0.04 0.95 0.83 3m1aJ1 ALA 170 H -0.11 0.33 -0.11 -0.55 8.40 7.97 3m1aJ1 ALA 170 HA -0.05 0.15 0.52 -0.75 4.34 4.20 3m1aJ1 ALA 170 HB3 -0.07 0.02 0.14 -0.04 1.41 1.46 3m1aJ1 PRO 171 HA -0.13 0.05 0.52 -0.51 4.44 4.38 3m1aJ1 PRO 171 HB2 -0.60 0.06 -0.05 -0.04 2.28 1.65 3m1aJ1 PRO 171 HB3 -0.19 -0.05 0.11 -0.04 2.02 1.84 3m1aJ1 PRO 171 HG2 -0.35 0.08 0.06 -0.04 2.03 1.78 3m1aJ1 PRO 171 HG3 -0.18 -0.05 0.06 -0.04 2.03 1.81 3m1aJ1 PRO 171 HD2 -0.39 0.23 -0.34 -0.04 3.68 3.14 3m1aJ1 PRO 171 HD3 -0.18 0.12 0.04 -0.04 3.65 3.59 3m1aJ1 PHE 172 H -0.30 0.42 -0.46 -0.55 8.34 7.45 3m1aJ1 PHE 172 HA -0.01 0.14 0.77 -0.75 4.62 4.76 3m1aJ1 PHE 172 HB2 -0.02 0.06 0.10 -0.04 3.15 3.25 3m1aJ1 PHE 172 HB3 -0.02 0.04 0.19 -0.04 3.06 3.23 3m1aJ1 PHE 172 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 3m1aJ1 PHE 172 HE2 -0.01 -0.06 -0.05 -0.04 7.38 7.22 3m1aJ1 PHE 172 HZ -0.01 -0.09 -0.01 -0.04 7.32 7.18 3m1aJ1 GLY 173 H 0.01 0.39 -0.32 -0.55 8.43 7.96 3m1aJ1 GLY 173 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 3m1aJ1 GLY 173 HA3 0.03 0.18 0.53 -0.51 4.01 4.24 3m1aJ1 ILE 174 H 0.05 0.25 -0.17 -0.55 8.25 7.83 3m1aJ1 ILE 174 HA -0.00 0.18 0.68 -0.75 4.18 4.29 3m1aJ1 ILE 174 HB 0.09 0.03 -0.05 -0.04 1.89 1.92 3m1aJ1 ILE 174 HG12 0.01 0.01 -0.35 -0.04 1.49 1.12 3m1aJ1 ILE 174 HG13 0.07 0.05 -0.48 -0.04 1.21 0.81 3m1aJ1 ILE 174 HG23 -0.00 -0.04 -0.41 -0.04 0.93 0.44 3m1aJ1 ILE 174 HD13 0.10 0.01 -0.06 -0.04 0.88 0.89 3m1aJ1 LYS 175 H -0.04 0.70 0.38 -0.55 8.42 8.91 3m1aJ1 LYS 175 HA -0.03 0.10 0.72 -0.75 4.32 4.36 3m1aJ1 LYS 175 HB2 -0.06 -0.03 0.19 -0.04 1.87 1.94 3m1aJ1 LYS 175 HB3 -0.04 -0.03 -0.04 -0.04 1.79 1.64 3m1aJ1 LYS 175 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.39 3m1aJ1 LYS 175 HG3 -0.02 0.05 -0.06 -0.04 1.46 1.39 3m1aJ1 LYS 175 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 3m1aJ1 LYS 175 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 3m1aJ1 LYS 175 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 3m1aJ1 LYS 175 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 3m1aJ1 VAL 176 H -0.03 0.26 0.16 -0.55 8.24 8.08 3m1aJ1 VAL 176 HA -0.05 0.20 1.02 -0.75 4.13 4.55 3m1aJ1 VAL 176 HB -0.02 -0.03 0.17 -0.04 2.12 2.19 3m1aJ1 VAL 176 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 3m1aJ1 VAL 176 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.66 3m1aJ1 LEU 177 H -0.05 0.64 0.29 -0.55 8.37 8.71 3m1aJ1 LEU 177 HA -0.01 0.35 1.05 -0.75 4.35 4.98 3m1aJ1 LEU 177 HB2 -0.02 0.13 -0.22 -0.04 1.64 1.49 3m1aJ1 LEU 177 HB3 -0.03 -0.09 0.00 -0.04 1.64 1.48 3m1aJ1 LEU 177 HG 0.01 -0.12 -0.56 -0.04 1.64 0.93 3m1aJ1 LEU 177 HD13 0.02 0.03 -0.38 -0.04 0.93 0.55 3m1aJ1 LEU 177 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.69 3m1aJ1 ILE 178 H -0.00 0.94 0.30 -0.55 8.25 8.94 3m1aJ1 ILE 178 HA -0.02 0.17 0.88 -0.75 4.18 4.45 3m1aJ1 ILE 178 HB 0.00 -0.02 0.25 -0.04 1.89 2.07 3m1aJ1 ILE 178 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 3m1aJ1 ILE 178 HG13 -0.02 0.10 -0.01 -0.04 1.21 1.24 3m1aJ1 ILE 178 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3m1aJ1 ILE 178 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.78 3m1aJ1 VAL 179 H 0.01 0.58 0.25 -0.55 8.24 8.53 3m1aJ1 VAL 179 HA 0.08 0.19 0.80 -0.75 4.13 4.44 3m1aJ1 VAL 179 HB 0.11 -0.07 0.05 -0.04 2.12 2.17 3m1aJ1 VAL 179 HG13 0.23 -0.00 -0.13 -0.04 0.97 1.02 3m1aJ1 VAL 179 HG23 0.03 0.05 -0.21 -0.04 0.95 0.78 3m1aJ1 GLU 180 H 0.11 0.60 -0.01 -0.55 8.60 8.76 3m1aJ1 GLU 180 HA 0.08 0.17 0.66 -0.75 4.29 4.45 3m1aJ1 GLU 180 HB2 0.11 -0.08 -0.04 -0.04 2.09 2.05 3m1aJ1 GLU 180 HB3 0.14 -0.08 -0.36 -0.04 1.99 1.65 3m1aJ1 GLU 180 HG2 0.02 0.11 -0.18 -0.04 2.34 2.25 3m1aJ1 GLU 180 HG3 0.04 -0.00 -0.69 -0.04 2.34 1.65 3m1aJ1 PRO 181 HA 0.26 0.06 0.62 -0.51 4.44 4.87 3m1aJ1 PRO 181 HB2 0.28 0.20 0.01 -0.04 2.28 2.74 3m1aJ1 PRO 181 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.92 3m1aJ1 PRO 181 HG2 0.10 0.05 0.07 -0.04 2.03 2.21 3m1aJ1 PRO 181 HG3 0.06 0.02 -0.01 -0.04 2.03 2.07 3m1aJ1 PRO 181 HD2 0.10 0.20 -0.14 -0.04 3.68 3.79 3m1aJ1 PRO 181 HD3 0.17 0.14 -0.43 -0.04 3.65 3.49 3m1aJ1 GLY 182 H 0.18 0.47 0.29 -0.55 8.43 8.83 3m1aJ1 GLY 182 HA2 0.51 0.12 0.69 -0.51 4.01 4.82 3m1aJ1 GLY 182 HA3 0.12 -0.17 0.44 -0.51 4.01 3.90 3m1aJ1 ALA 183 H 0.02 0.04 0.10 -0.55 8.40 8.01 3m1aJ1 ALA 183 HA 0.13 0.14 0.41 -0.75 4.34 4.26 3m1aJ1 ALA 183 HB3 0.03 0.03 -0.07 -0.04 1.41 1.37 3m1aJ1 PHE 184 H 0.20 0.24 0.20 -0.55 8.34 8.43 3m1aJ1 PHE 184 HA -0.01 -0.02 1.09 -0.75 4.62 4.93 3m1aJ1 PHE 184 HB2 -0.07 -0.01 0.07 -0.04 3.15 3.11 3m1aJ1 PHE 184 HB3 -0.02 0.12 0.02 -0.04 3.06 3.14 3m1aJ1 PHE 184 HD2 -0.10 0.13 -0.42 -0.04 7.28 6.86 3m1aJ1 PHE 184 HE2 -0.13 0.02 -0.24 -0.04 7.38 6.98 3m1aJ1 PHE 184 HZ -0.13 -0.02 -0.17 -0.04 7.32 6.95 3m1aJ1 ARG 185 H 0.11 0.39 0.33 -0.55 8.46 8.75 3m1aJ1 ARG 185 HA 0.08 0.05 0.62 -0.75 4.34 4.33 3m1aJ1 ARG 185 HB2 0.14 0.14 0.28 -0.04 1.90 2.42 3m1aJ1 ARG 185 HB3 0.11 -0.17 0.04 -0.04 1.80 1.73 3m1aJ1 ARG 185 HG2 0.05 -0.00 0.11 -0.04 1.67 1.78 3m1aJ1 ARG 185 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 3m1aJ1 ARG 185 HD2 0.07 -0.01 -0.00 -0.04 3.22 3.24 3m1aJ1 ARG 185 HD3 0.05 -0.06 0.03 -0.04 3.22 3.19 3m1aJ1 THR 186 H 0.08 0.15 0.25 -0.55 8.28 8.21 3m1aJ1 THR 186 HA 0.14 0.28 0.98 -0.75 4.39 5.04 3m1aJ1 THR 186 HB 0.09 -0.08 -0.20 -0.04 4.32 4.09 3m1aJ1 THR 186 HG23 0.11 0.07 -0.01 -0.04 1.22 1.35 3m1aJ1 ASN 187 H 0.06 0.06 0.04 -0.55 8.53 8.15 3m1aJ1 ASN 187 HA 0.03 0.17 0.33 -0.75 4.76 4.54 3m1aJ1 ASN 187 HB2 0.01 0.09 0.07 -0.04 2.88 3.01 3m1aJ1 ASN 187 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 3m1aJ1 ASN 187 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 3m1aJ1 ASN 187 HD22 -0.01 0.07 -0.14 -0.04 7.74 7.62 3m1aJ1 LEU 188 H 0.02 -0.06 -0.17 -0.55 8.37 7.62 3m1aJ1 LEU 188 HA -0.12 0.27 0.81 -0.75 4.35 4.55 3m1aJ1 PHE 189 H 0.12 -0.04 -0.06 -0.55 8.34 7.81 3m1aJ1 PHE 189 HA 0.03 0.29 0.78 -0.75 4.62 4.97 3m1aJ1 PHE 189 HB2 0.05 -0.02 0.03 -0.04 3.15 3.18 3m1aJ1 PHE 189 HB3 0.05 0.08 0.03 -0.04 3.06 3.18 3m1aJ1 PHE 189 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 3m1aJ1 PHE 189 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 3m1aJ1 PHE 189 HZ 0.02 0.05 -0.07 -0.04 7.32 7.29 3m1aJ1 GLY 190 H 0.11 0.12 -0.17 -0.55 8.43 7.95 3m1aJ1 GLY 190 HA2 0.08 0.17 0.38 -0.51 4.01 4.13 3m1aJ1 GLY 190 HA3 0.09 0.12 0.66 -0.51 4.01 4.37 3m1aJ1 LYS 191 H 0.07 0.25 0.23 -0.55 8.42 8.43 3m1aJ1 LYS 191 HA 0.09 0.09 0.95 -0.75 4.32 4.70 3m1aJ1 GLY 192 H 0.08 0.09 0.13 -0.55 8.43 8.18 3m1aJ1 GLY 192 HA2 0.06 0.05 0.67 -0.51 4.01 4.29 3m1aJ1 GLY 192 HA3 0.07 0.09 0.38 -0.51 4.01 4.03 3m1aJ1 ALA 193 H 0.06 0.09 0.23 -0.55 8.40 8.23 3m1aJ1 ALA 193 HA 0.07 0.10 0.49 -0.75 4.34 4.24 3m1aJ1 ALA 193 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 3m1aJ1 ALA 194 H 0.09 0.24 0.18 -0.55 8.40 8.36 3m1aJ1 ALA 194 HA -0.02 0.17 0.89 -0.75 4.34 4.63 3m1aJ1 ALA 194 HB3 0.10 0.03 -0.03 -0.04 1.41 1.47 3m1aJ1 TYR 195 H -0.06 0.65 0.30 -0.55 8.29 8.63 3m1aJ1 TYR 195 HA 0.02 0.20 1.05 -0.75 4.56 5.08 3m1aJ1 TYR 195 HB2 -0.04 -0.00 -0.02 -0.04 3.06 2.96 3m1aJ1 TYR 195 HB3 -0.10 -0.02 0.11 -0.04 2.98 2.94 3m1aJ1 TYR 195 HD2 -0.02 -0.02 -0.21 -0.04 7.15 6.86 3m1aJ1 TYR 195 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.69 3m1aJ1 PHE 196 H -0.41 0.24 0.12 -0.55 8.34 7.74 3m1aJ1 PHE 196 HA -0.03 0.20 1.03 -0.75 4.62 5.07 3m1aJ1 PHE 196 HB2 -0.16 -0.01 0.11 -0.04 3.15 3.04 3m1aJ1 PHE 196 HB3 -0.07 0.08 -0.01 -0.04 3.06 3.02 3m1aJ1 PHE 196 HD2 -0.03 0.00 -0.12 -0.04 7.28 7.09 3m1aJ1 PHE 196 HE2 0.02 0.03 -0.10 -0.04 7.38 7.28 3m1aJ1 PHE 196 HZ 0.02 0.06 -0.18 -0.04 7.32 7.17 3m1aJ1 SER 197 H 0.10 0.57 0.30 -0.55 8.46 8.89 3m1aJ1 SER 197 HA 0.16 -0.00 0.52 -0.75 4.49 4.42 3m1aJ1 SER 197 HB2 0.10 -0.08 0.24 -0.04 3.95 4.16 3m1aJ1 SER 197 HB3 0.09 0.10 -0.00 -0.04 3.93 4.07 3m1aJ1 GLU 198 H 0.07 0.08 0.17 -0.55 8.60 8.37 3m1aJ1 GLU 198 HA 0.04 0.08 0.47 -0.75 4.29 4.12 3m1aJ1 GLU 199 H 0.05 0.24 0.09 -0.55 8.60 8.44 3m1aJ1 GLU 199 HA 0.10 0.01 0.82 -0.75 4.29 4.47 3m1aJ1 GLU 199 HB2 0.08 0.07 -0.08 -0.04 2.09 2.12 3m1aJ1 GLU 199 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 3m1aJ1 GLU 199 HG2 0.08 0.02 -0.21 -0.04 2.34 2.20 3m1aJ1 GLU 199 HG3 0.11 -0.10 -0.17 -0.04 2.34 2.14 3m1aJ1 ASN 200 H 0.15 0.07 0.02 -0.55 8.53 8.23 3m1aJ1 ASN 200 HA 0.07 0.29 0.70 -0.75 4.76 5.06 3m1aJ1 ASN 200 HB2 0.07 0.11 0.13 -0.04 2.88 3.15 3m1aJ1 ASN 200 HB3 0.10 0.03 0.01 -0.04 2.79 2.89 3m1aJ1 ASN 200 HD21 0.32 0.03 -0.05 -0.04 7.03 7.29 3m1aJ1 ASN 200 HD22 0.25 0.03 -0.02 -0.04 7.74 7.97 3m1aJ1 PRO 201 HA 0.03 0.10 0.34 -0.51 4.44 4.40 3m1aJ1 PRO 201 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 3m1aJ1 PRO 201 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3m1aJ1 PRO 201 HG2 0.02 0.09 0.11 -0.04 2.03 2.20 3m1aJ1 PRO 201 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 3m1aJ1 PRO 201 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 3m1aJ1 PRO 201 HD3 0.04 0.17 0.25 -0.04 3.65 4.07 3m1aJ1 ALA 202 H -0.01 0.11 -0.23 -0.55 8.40 7.73 3m1aJ1 ALA 202 HA -0.09 0.15 0.37 -0.75 4.34 4.01 3m1aJ1 ALA 202 HB3 -0.21 0.02 0.05 -0.04 1.41 1.24 3m1aJ1 TYR 203 H 0.10 0.34 -0.30 -0.55 8.29 7.87 3m1aJ1 TYR 203 HA 0.05 0.23 1.01 -0.75 4.56 5.09 3m1aJ1 TYR 203 HB2 0.06 0.02 0.07 -0.04 3.06 3.16 3m1aJ1 TYR 203 HB3 0.07 -0.10 0.13 -0.04 2.98 3.04 3m1aJ1 TYR 203 HD2 0.06 -0.01 0.02 -0.04 7.15 7.18 3m1aJ1 TYR 203 HE2 0.07 0.07 -0.02 -0.04 6.85 6.92 3m1aJ1 ALA 204 H 0.09 0.39 -0.15 -0.55 8.40 8.18 3m1aJ1 ALA 204 HA 0.09 -0.02 0.24 -0.75 4.34 3.90 3m1aJ1 ALA 204 HB3 0.05 0.06 0.01 -0.04 1.41 1.49 3m1aJ1 GLU 205 H 0.05 0.17 -0.27 -0.55 8.60 7.99 3m1aJ1 GLU 205 HA 0.03 0.11 0.36 -0.75 4.29 4.03 3m1aJ1 GLU 205 HB2 0.02 0.03 0.07 -0.04 2.09 2.18 3m1aJ1 GLU 205 HB3 0.03 -0.03 0.04 -0.04 1.99 2.00 3m1aJ1 GLU 205 HG2 0.03 0.01 -0.13 -0.04 2.34 2.21 3m1aJ1 GLU 205 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 3m1aJ1 LYS 206 H 0.10 0.09 -0.15 -0.55 8.42 7.91 3m1aJ1 LYS 206 HA 0.07 0.16 0.50 -0.75 4.32 4.30 3m1aJ1 LYS 206 HB2 0.18 -0.00 0.16 -0.04 1.87 2.17 3m1aJ1 LYS 206 HB3 0.14 -0.10 0.01 -0.04 1.79 1.80 3m1aJ1 LYS 206 HG2 0.07 0.01 0.00 -0.04 1.46 1.51 3m1aJ1 LYS 206 HG3 0.11 0.02 0.06 -0.04 1.46 1.60 3m1aJ1 LYS 206 HD2 0.10 -0.09 0.06 -0.04 1.69 1.73 3m1aJ1 LYS 206 HD3 0.07 0.05 0.06 -0.04 1.68 1.82 3m1aJ1 LYS 206 HE2 0.05 0.03 0.01 -0.04 2.99 3.04 3m1aJ1 LYS 206 HE3 0.07 0.00 0.03 -0.04 2.99 3.04 3m1aJ1 VAL 207 H 0.14 0.55 -0.02 -0.55 8.24 8.36 3m1aJ1 VAL 207 HA 0.13 0.05 0.36 -0.75 4.13 3.91 3m1aJ1 VAL 207 HB 0.13 0.12 0.00 -0.04 2.12 2.33 3m1aJ1 VAL 207 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.91 3m1aJ1 VAL 207 HG23 0.12 -0.05 0.02 -0.04 0.95 0.99 3m1aJ1 GLY 208 H 0.08 0.45 -0.10 -0.55 8.43 8.31 3m1aJ1 GLY 208 HA2 0.05 -0.04 0.37 -0.51 4.01 3.88 3m1aJ1 GLY 208 HA3 0.04 0.21 0.31 -0.51 4.01 4.06 3m1aJ1 PRO 209 HA 0.00 0.04 0.41 -0.51 4.44 4.37 3m1aJ1 PRO 209 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 3m1aJ1 PRO 209 HB3 -0.03 0.01 0.08 -0.04 2.02 2.05 3m1aJ1 PRO 209 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 3m1aJ1 PRO 209 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 3m1aJ1 PRO 209 HD2 0.05 0.14 -0.48 -0.04 3.68 3.35 3m1aJ1 PRO 209 HD3 0.03 0.18 0.06 -0.04 3.65 3.88 3m1aJ1 THR 210 H 0.06 0.41 -0.33 -0.55 8.28 7.87 3m1aJ1 THR 210 HA -0.01 0.05 0.59 -0.75 4.39 4.26 3m1aJ1 THR 210 HB 0.15 0.02 0.12 -0.04 4.32 4.57 3m1aJ1 THR 210 HG23 0.18 -0.04 -0.09 -0.04 1.22 1.23 3m1aJ1 ARG 211 H 0.11 0.52 -0.02 -0.55 8.46 8.52 3m1aJ1 ARG 211 HA 0.33 -0.02 0.45 -0.75 4.34 4.35 3m1aJ1 ARG 211 HB2 0.16 -0.09 0.01 -0.04 1.90 1.94 3m1aJ1 ARG 211 HB3 0.05 0.20 0.14 -0.04 1.80 2.15 3m1aJ1 ARG 211 HG2 -0.12 0.04 -0.20 -0.04 1.67 1.35 3m1aJ1 ARG 211 HG3 -0.19 -0.05 -0.02 -0.04 1.67 1.38 3m1aJ1 ARG 211 HD2 -0.25 0.00 -0.05 -0.04 3.22 2.88 3m1aJ1 ARG 211 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.05 3m1aJ1 GLN 212 H 0.04 0.50 -0.13 -0.55 8.47 8.33 3m1aJ1 GLN 212 HA 0.00 0.02 0.41 -0.75 4.36 4.04 3m1aJ1 GLN 212 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 3m1aJ1 GLN 212 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 3m1aJ1 GLN 212 HG2 0.00 0.12 -0.05 -0.04 2.40 2.43 3m1aJ1 GLN 212 HG3 -0.01 -0.03 -0.05 -0.04 2.39 2.26 3m1aJ1 GLN 212 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3m1aJ1 GLN 212 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 3m1aJ1 LEU 213 H 0.01 0.57 -0.09 -0.55 8.37 8.32 3m1aJ1 LEU 213 HA 0.01 -0.01 0.35 -0.75 4.35 3.94 3m1aJ1 LEU 213 HB2 -0.05 0.19 0.24 -0.04 1.64 1.98 3m1aJ1 LEU 213 HB3 -0.03 0.03 0.11 -0.04 1.64 1.71 3m1aJ1 LEU 213 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 3m1aJ1 LEU 213 HD13 -0.23 -0.02 -0.03 -0.04 0.93 0.61 3m1aJ1 LEU 213 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 3m1aJ1 VAL 214 H 0.09 0.53 -0.24 -0.55 8.24 8.07 3m1aJ1 VAL 214 HA 0.09 -0.03 0.38 -0.75 4.13 3.82 3m1aJ1 VAL 214 HB 0.22 0.12 0.05 -0.04 2.12 2.47 3m1aJ1 VAL 214 HG13 0.11 -0.04 -0.17 -0.04 0.97 0.83 3m1aJ1 VAL 214 HG23 0.10 -0.02 -0.02 -0.04 0.95 0.96 3m1aJ1 GLN 215 H 0.11 0.38 -0.41 -0.55 8.47 8.01 3m1aJ1 GLN 215 HA 0.12 0.04 0.40 -0.75 4.36 4.16 3m1aJ1 GLN 215 HB2 0.01 0.17 0.15 -0.04 2.15 2.44 3m1aJ1 GLN 215 HB3 -0.00 -0.08 0.06 -0.04 2.02 1.96 3m1aJ1 GLN 215 HG2 -0.06 -0.06 -0.02 -0.04 2.40 2.21 3m1aJ1 GLN 215 HG3 0.06 -0.00 -0.05 -0.04 2.39 2.36 3m1aJ1 GLN 215 HE21 -0.43 -0.05 -0.06 -0.04 6.97 6.39 3m1aJ1 GLN 215 HE22 -0.94 -0.03 -0.06 -0.04 7.69 6.62 3m1aJ1 PRO 222 HA -0.04 -0.02 0.19 -0.51 4.44 4.06 3m1aJ1 PRO 222 HB2 -0.11 -0.04 -0.01 -0.04 2.28 2.08 3m1aJ1 PRO 222 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 3m1aJ1 PRO 222 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 3m1aJ1 PRO 222 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 3m1aJ1 PRO 222 HD2 -0.02 0.00 0.09 -0.04 3.68 3.71 3m1aJ1 PRO 222 HD3 -0.01 0.02 0.12 -0.04 3.65 3.75 3m1aJ1 GLY 223 H -0.21 0.19 0.28 -0.55 8.43 8.14 3m1aJ1 GLY 223 HA2 -0.18 0.16 0.93 -0.51 4.01 4.41 3m1aJ1 GLY 223 HA3 -0.74 0.07 0.34 -0.51 4.01 3.17 3m1aJ1 ASP 224 H 0.09 0.17 0.15 -0.55 8.40 8.26 3m1aJ1 ASP 224 HA 0.23 0.23 0.82 -0.75 4.63 5.17 3m1aJ1 ASP 224 HB2 0.10 0.10 0.06 -0.04 2.71 2.93 3m1aJ1 ASP 224 HB3 0.14 -0.03 0.20 -0.04 2.70 2.97 3m1aJ1 PRO 225 HA -0.28 0.08 0.40 -0.51 4.44 4.13 3m1aJ1 PRO 225 HB2 -0.18 0.07 -0.05 -0.04 2.28 2.08 3m1aJ1 PRO 225 HB3 -0.16 0.05 0.02 -0.04 2.02 1.89 3m1aJ1 PRO 225 HG2 0.39 0.02 0.08 -0.04 2.03 2.48 3m1aJ1 PRO 225 HG3 0.19 0.13 0.09 -0.04 2.03 2.39 3m1aJ1 PRO 225 HD2 0.34 0.05 0.23 -0.04 3.68 4.26 3m1aJ1 PRO 225 HD3 0.33 0.30 0.44 -0.04 3.65 4.68 3m1aJ1 ALA 226 H 0.22 0.12 -0.15 -0.55 8.40 8.04 3m1aJ1 ALA 226 HA -0.01 0.19 0.52 -0.75 4.34 4.28 3m1aJ1 ALA 226 HB3 0.22 0.03 0.02 -0.04 1.41 1.64 3m1aJ1 LYS 227 H 0.14 0.04 -0.21 -0.55 8.42 7.83 3m1aJ1 LYS 227 HA 0.08 0.13 0.44 -0.75 4.32 4.22 3m1aJ1 ALA 228 H 0.17 0.41 -0.12 -0.55 8.40 8.31 3m1aJ1 ALA 228 HA 0.18 0.03 0.44 -0.75 4.34 4.24 3m1aJ1 ALA 228 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3m1aJ1 ALA 229 H 0.10 0.59 -0.16 -0.55 8.40 8.39 3m1aJ1 ALA 229 HA -0.06 0.00 0.30 -0.75 4.34 3.83 3m1aJ1 ALA 229 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.23 3m1aJ1 ALA 230 H 0.03 0.37 -0.37 -0.55 8.40 7.89 3m1aJ1 ALA 230 HA 0.00 0.07 0.42 -0.75 4.34 4.08 3m1aJ1 ALA 230 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3m1aJ1 ALA 231 H 0.08 0.50 -0.12 -0.55 8.40 8.31 3m1aJ1 ALA 231 HA 0.06 0.03 0.51 -0.75 4.34 4.18 3m1aJ1 ALA 231 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 3m1aJ1 ILE 232 H 0.08 0.50 -0.19 -0.55 8.25 8.10 3m1aJ1 ILE 232 HA 0.08 0.02 0.41 -0.75 4.18 3.93 3m1aJ1 ILE 232 HB 0.05 0.17 0.10 -0.04 1.89 2.16 3m1aJ1 ILE 232 HG12 0.08 -0.01 -0.09 -0.04 1.49 1.42 3m1aJ1 ILE 232 HG13 0.13 0.04 -0.06 -0.04 1.21 1.28 3m1aJ1 ILE 232 HG23 0.13 0.00 -0.24 -0.04 0.93 0.79 3m1aJ1 ILE 232 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.57 3m1aJ1 ARG 233 H 0.06 0.50 -0.08 -0.55 8.46 8.39 3m1aJ1 ARG 233 HA 0.19 0.04 0.39 -0.75 4.34 4.21 3m1aJ1 ARG 233 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 3m1aJ1 ARG 233 HB3 0.05 0.01 -0.05 -0.04 1.80 1.77 3m1aJ1 ARG 233 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.61 3m1aJ1 ARG 233 HG3 -0.07 0.11 -0.01 -0.04 1.67 1.66 3m1aJ1 ARG 233 HD2 -0.11 -0.04 -0.10 -0.04 3.22 2.92 3m1aJ1 ARG 233 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.10 3m1aJ1 LEU 234 H 0.06 0.39 -0.41 -0.55 8.37 7.86 3m1aJ1 LEU 234 HA 0.04 0.02 0.37 -0.75 4.35 4.03 3m1aJ1 LEU 234 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 3m1aJ1 LEU 234 HB3 0.05 0.17 0.18 -0.04 1.64 2.00 3m1aJ1 LEU 234 HG 0.03 0.02 -0.20 -0.04 1.64 1.45 3m1aJ1 LEU 234 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 3m1aJ1 LEU 234 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.84 3m1aJ1 ALA 235 H 0.05 0.48 -0.03 -0.55 8.40 8.36 3m1aJ1 ALA 235 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 3m1aJ1 ALA 235 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 3m1aJ1 LEU 236 H 0.06 0.46 -0.25 -0.55 8.37 8.10 3m1aJ1 LEU 236 HA 0.01 0.05 0.40 -0.75 4.35 4.05 3m1aJ1 LEU 236 HB2 0.11 0.08 0.06 -0.04 1.64 1.84 3m1aJ1 LEU 236 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.53 3m1aJ1 LEU 236 HG 0.03 0.06 -0.06 -0.04 1.64 1.64 3m1aJ1 LEU 236 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.63 3m1aJ1 LEU 236 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 3m1aJ1 ASP 237 H 0.06 0.49 -0.14 -0.55 8.40 8.26 3m1aJ1 ASP 237 HA 0.04 0.03 0.44 -0.75 4.63 4.38 3m1aJ1 THR 238 H 0.03 0.36 -0.44 -0.55 8.28 7.68 3m1aJ1 THR 238 HA 0.02 -0.12 0.35 -0.75 4.39 3.89 3m1aJ1 THR 238 HB 0.02 0.23 -0.01 -0.04 4.32 4.52 3m1aJ1 THR 238 HG23 0.02 -0.08 -0.05 -0.04 1.22 1.06 3m1aJ1 GLU 239 H 0.01 -0.01 0.12 -0.55 8.60 8.18 3m1aJ1 GLU 239 HA 0.01 0.13 0.31 -0.75 4.29 3.99 3m1aJ1 GLU 239 HB2 0.01 -0.00 0.14 -0.04 2.09 2.20 3m1aJ1 GLU 239 HB3 0.01 -0.13 0.14 -0.04 1.99 1.97 3m1aJ1 GLU 239 HG2 0.01 -0.07 -0.00 -0.04 2.34 2.23 3m1aJ1 GLU 239 HG3 0.00 0.03 -0.19 -0.04 2.34 2.15 3m1aJ1 LYS 240 H 0.01 -0.01 -0.08 -0.55 8.42 7.78 3m1aJ1 LYS 240 HA 0.00 0.19 0.84 -0.75 4.32 4.60 3m1aJ1 LYS 240 HB2 0.00 -0.07 0.05 -0.04 1.87 1.82 3m1aJ1 LYS 240 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 3m1aJ1 LYS 240 HG2 -0.00 0.17 -0.09 -0.04 1.46 1.49 3m1aJ1 LYS 240 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 3m1aJ1 LYS 240 HD2 0.01 -0.04 -0.15 -0.04 1.69 1.47 3m1aJ1 LYS 240 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 3m1aJ1 LYS 240 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3m1aJ1 LYS 240 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3m1aJ1 THR 241 H -0.00 0.20 -0.00 -0.55 8.28 7.93 3m1aJ1 THR 241 HA 0.01 0.19 0.67 -0.75 4.39 4.50 3m1aJ1 THR 241 HB -0.01 -0.11 0.07 -0.04 4.32 4.23 3m1aJ1 THR 241 HG23 -0.00 -0.00 -0.29 -0.04 1.22 0.88 3m1aJ1 PRO 242 HA 0.01 0.04 0.48 -0.51 4.44 4.45 3m1aJ1 PRO 242 HB2 0.02 0.04 0.09 -0.04 2.28 2.38 3m1aJ1 PRO 242 HB3 0.02 -0.02 0.12 -0.04 2.02 2.09 3m1aJ1 PRO 242 HG2 0.03 -0.01 -0.11 -0.04 2.03 1.90 3m1aJ1 PRO 242 HG3 0.03 -0.03 0.07 -0.04 2.03 2.06 3m1aJ1 PRO 242 HD2 0.02 0.06 0.13 -0.04 3.68 3.86 3m1aJ1 PRO 242 HD3 0.02 0.21 0.24 -0.04 3.65 4.08 3m1aJ1 LEU 243 H 0.01 0.03 0.19 -0.55 8.37 8.05 3m1aJ1 LEU 243 HA -0.00 0.36 0.73 -0.75 4.35 4.68 3m1aJ1 LEU 243 HB2 -0.00 0.06 0.16 -0.04 1.64 1.81 3m1aJ1 LEU 243 HB3 0.01 -0.11 0.16 -0.04 1.64 1.65 3m1aJ1 LEU 243 HG -0.00 -0.07 -0.15 -0.04 1.64 1.38 3m1aJ1 LEU 243 HD13 -0.01 0.04 0.03 -0.04 0.93 0.95 3m1aJ1 LEU 243 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 3m1aJ1 ARG 244 H 0.02 0.08 0.07 -0.55 8.46 8.07 3m1aJ1 ARG 244 HA 0.02 0.43 0.98 -0.75 4.34 5.02 3m1aJ1 ARG 244 HB2 0.03 -0.05 0.06 -0.04 1.90 1.90 3m1aJ1 ARG 244 HB3 0.04 -0.08 -0.05 -0.04 1.80 1.67 3m1aJ1 ARG 244 HG2 0.02 0.07 -0.05 -0.04 1.67 1.67 3m1aJ1 ARG 244 HG3 0.02 -0.03 -0.29 -0.04 1.67 1.32 3m1aJ1 ARG 244 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 3m1aJ1 ARG 244 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.09 3m1aJ1 LEU 245 H 0.05 0.69 0.15 -0.55 8.37 8.72 3m1aJ1 LEU 245 HA 0.06 0.15 0.71 -0.75 4.35 4.52 3m1aJ1 LEU 245 HB2 0.05 0.09 -0.17 -0.04 1.64 1.57 3m1aJ1 LEU 245 HB3 0.08 -0.13 0.11 -0.04 1.64 1.67 3m1aJ1 LEU 245 HG 0.06 0.07 -0.05 -0.04 1.64 1.68 3m1aJ1 LEU 245 HD13 0.09 -0.02 -0.24 -0.04 0.93 0.71 3m1aJ1 LEU 245 HD23 0.08 0.03 -0.07 -0.04 0.89 0.88 3m1aJ1 ALA 246 H 0.07 0.15 -0.08 -0.55 8.40 8.00 3m1aJ1 ALA 246 HA 0.12 0.11 0.57 -0.75 4.34 4.39 3m1aJ1 ALA 246 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.43 3m1aJ1 LEU 247 H 0.15 0.48 0.09 -0.55 8.37 8.54 3m1aJ1 LEU 247 HA 0.11 0.14 0.65 -0.75 4.35 4.50 3m1aJ1 LEU 247 HB2 0.25 -0.08 -0.03 -0.04 1.64 1.73 3m1aJ1 LEU 247 HB3 0.30 -0.06 -0.06 -0.04 1.64 1.78 3m1aJ1 LEU 247 HG 0.16 0.16 -0.63 -0.04 1.64 1.29 3m1aJ1 LEU 247 HD13 0.24 -0.02 -0.12 -0.04 0.93 0.99 3m1aJ1 LEU 247 HD23 0.14 0.03 -0.03 -0.04 0.89 0.99 3m1aJ1 GLY 248 H 0.04 0.21 0.01 -0.55 8.43 8.15 3m1aJ1 GLY 248 HA2 -0.07 0.07 0.41 -0.51 4.01 3.91 3m1aJ1 GLY 248 HA3 -0.12 0.10 0.73 -0.51 4.01 4.22 3m1aJ1 GLY 249 H -0.06 0.23 0.15 -0.55 8.43 8.20 3m1aJ1 GLY 249 HA2 -0.03 0.11 0.44 -0.51 4.01 4.02 3m1aJ1 GLY 249 HA3 -0.05 0.14 0.32 -0.51 4.01 3.91 3m1aJ1 ASP 250 H -0.08 0.07 -0.17 -0.55 8.40 7.68 3m1aJ1 ASP 250 HA -0.19 0.13 0.49 -0.75 4.63 4.31 3m1aJ1 ASP 250 HB2 -0.05 0.08 0.04 -0.04 2.71 2.73 3m1aJ1 ASP 250 HB3 -0.10 0.08 0.10 -0.04 2.70 2.74 3m1aJ1 ALA 251 H 0.01 0.10 -0.16 -0.55 8.40 7.80 3m1aJ1 ALA 251 HA 0.10 0.01 0.37 -0.75 4.34 4.06 3m1aJ1 ALA 251 HB3 0.18 0.05 -0.03 -0.04 1.41 1.58 3m1aJ1 VAL 252 H 0.03 0.40 -0.24 -0.55 8.24 7.87 3m1aJ1 VAL 252 HA 0.06 0.03 0.36 -0.75 4.13 3.83 3m1aJ1 VAL 252 HB -0.00 0.02 0.12 -0.04 2.12 2.22 3m1aJ1 VAL 252 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 3m1aJ1 VAL 252 HG23 0.04 0.02 -0.07 -0.04 0.95 0.89 3m1aJ1 ASP 253 H -0.07 0.59 -0.12 -0.55 8.40 8.25 3m1aJ1 ASP 253 HA -0.07 -0.01 0.34 -0.75 4.63 4.14 3m1aJ1 ASP 253 HB2 -0.32 0.08 0.20 -0.04 2.71 2.63 3m1aJ1 ASP 253 HB3 -0.26 -0.04 0.02 -0.04 2.70 2.38 3m1aJ1 PHE 254 H -0.12 0.58 -0.06 -0.55 8.34 8.19 3m1aJ1 PHE 254 HA -0.02 0.00 0.45 -0.75 4.62 4.30 3m1aJ1 PHE 254 HB2 -0.24 0.09 0.13 -0.04 3.15 3.10 3m1aJ1 PHE 254 HB3 0.04 -0.02 -0.07 -0.04 3.06 2.97 3m1aJ1 PHE 254 HD2 -0.41 -0.01 -0.11 -0.04 7.28 6.71 3m1aJ1 PHE 254 HE2 -0.33 -0.03 -0.05 -0.04 7.38 6.93 3m1aJ1 PHE 254 HZ -0.28 0.01 -0.04 -0.04 7.32 6.97 3m1aJ1 LEU 255 H 0.16 0.56 -0.15 -0.55 8.37 8.40 3m1aJ1 LEU 255 HA 0.20 0.04 0.38 -0.75 4.35 4.22 3m1aJ1 LEU 255 HB2 0.12 0.08 0.17 -0.04 1.64 1.97 3m1aJ1 LEU 255 HB3 0.13 -0.03 0.04 -0.04 1.64 1.73 3m1aJ1 LEU 255 HG 0.24 0.03 0.09 -0.04 1.64 1.95 3m1aJ1 LEU 255 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 3m1aJ1 LEU 255 HD23 0.14 -0.01 0.04 -0.04 0.89 1.03 3m1aJ1 THR 256 H 0.07 0.65 0.05 -0.55 8.28 8.50 3m1aJ1 THR 256 HA 0.07 0.03 0.44 -0.75 4.39 4.17 3m1aJ1 THR 256 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 3m1aJ1 THR 256 HG23 0.03 0.12 0.04 -0.04 1.22 1.37 3m1aJ1 GLY 257 H 0.05 0.57 -0.08 -0.55 8.43 8.42 3m1aJ1 GLY 257 HA2 0.04 -0.02 0.43 -0.51 4.01 3.96 3m1aJ1 GLY 257 HA3 0.06 0.08 0.31 -0.51 4.01 3.96 3m1aJ1 HIS 258 H 0.23 0.47 -0.29 -0.55 8.41 8.28 3m1aJ1 HIS 258 HA 0.09 -0.02 0.51 -0.75 4.63 4.45 3m1aJ1 HIS 258 HB2 0.16 0.03 0.11 -0.04 3.26 3.52 3m1aJ1 HIS 258 HB3 0.12 0.11 0.17 -0.04 3.20 3.55 3m1aJ1 HIS 258 HD2 0.07 -0.01 -0.10 -0.04 6.97 6.89 3m1aJ1 HIS 258 HE1 0.06 -0.07 0.07 -0.04 7.75 7.76 3m1aJ1 LEU 259 H 0.15 0.72 0.12 -0.55 8.37 8.82 3m1aJ1 LEU 259 HA 0.02 -0.00 0.48 -0.75 4.35 4.10 3m1aJ1 LEU 259 HB2 0.06 0.08 0.21 -0.04 1.64 1.95 3m1aJ1 LEU 259 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 3m1aJ1 LEU 259 HG 0.12 0.15 0.08 -0.04 1.64 1.94 3m1aJ1 LEU 259 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.90 3m1aJ1 LEU 259 HD23 0.08 -0.01 0.04 -0.04 0.89 0.96 3m1aJ1 ASP 260 H 0.03 0.70 -0.24 -0.55 8.40 8.35 3m1aJ1 ASP 260 HA 0.01 -0.02 0.38 -0.75 4.63 4.24 3m1aJ1 ASP 260 HB2 0.02 0.16 0.19 -0.04 2.71 3.05 3m1aJ1 ASP 260 HB3 0.01 -0.08 0.03 -0.04 2.70 2.63 3m1aJ1 SER 261 H -0.02 0.50 -0.03 -0.55 8.46 8.36 3m1aJ1 SER 261 HA 0.00 -0.00 0.45 -0.75 4.49 4.18 3m1aJ1 SER 261 HB2 0.01 -0.08 0.10 -0.04 3.95 3.94 3m1aJ1 SER 261 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 3m1aJ1 VAL 262 H -0.17 0.70 -0.01 -0.55 8.24 8.21 3m1aJ1 VAL 262 HA -0.07 -0.01 0.59 -0.75 4.13 3.89 3m1aJ1 VAL 262 HB -0.13 0.11 0.17 -0.04 2.12 2.23 3m1aJ1 VAL 262 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 3m1aJ1 VAL 262 HG23 -0.39 0.01 0.05 -0.04 0.95 0.59 3m1aJ1 ARG 263 H -0.02 0.67 -0.03 -0.55 8.46 8.53 3m1aJ1 ARG 263 HA 0.01 0.00 0.43 -0.75 4.34 4.03 3m1aJ1 ARG 263 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 3m1aJ1 ARG 263 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 3m1aJ1 ARG 263 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.56 3m1aJ1 ARG 263 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 3m1aJ1 ARG 263 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 3m1aJ1 ARG 263 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 3m1aJ1 ALA 264 H 0.01 0.53 -0.12 -0.55 8.40 8.27 3m1aJ1 ALA 264 HA 0.03 0.02 0.51 -0.75 4.34 4.14 3m1aJ1 ALA 264 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3m1aJ1 GLU 265 H 0.04 0.52 -0.09 -0.55 8.60 8.52 3m1aJ1 GLU 265 HA 0.18 0.00 0.43 -0.75 4.29 4.15 3m1aJ1 GLU 265 HB2 0.06 0.09 0.18 -0.04 2.09 2.37 3m1aJ1 GLU 265 HB3 0.04 0.09 0.16 -0.04 1.99 2.25 3m1aJ1 GLU 265 HG2 0.05 -0.01 -0.12 -0.04 2.34 2.22 3m1aJ1 GLU 265 HG3 0.20 -0.05 0.06 -0.04 2.34 2.51 3m1aJ1 LEU 266 H 0.06 0.56 -0.07 -0.55 8.37 8.37 3m1aJ1 LEU 266 HA 0.11 -0.00 0.41 -0.75 4.35 4.11 3m1aJ1 LEU 266 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 3m1aJ1 LEU 266 HB3 0.04 0.11 0.14 -0.04 1.64 1.89 3m1aJ1 LEU 266 HG 0.05 -0.02 -0.20 -0.04 1.64 1.43 3m1aJ1 LEU 266 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 3m1aJ1 LEU 266 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 3m1aJ1 THR 267 H 0.06 0.50 -0.21 -0.55 8.28 8.08 3m1aJ1 THR 267 HA 0.04 0.01 0.55 -0.75 4.39 4.23 3m1aJ1 THR 267 HB 0.03 0.10 0.18 -0.04 4.32 4.59 3m1aJ1 THR 267 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 3m1aJ1 GLU 268 H 0.08 0.65 -0.02 -0.55 8.60 8.77 3m1aJ1 GLU 268 HA -0.06 -0.01 0.46 -0.75 4.29 3.92 3m1aJ1 GLU 268 HB2 0.04 0.03 0.16 -0.04 2.09 2.27 3m1aJ1 GLU 268 HB3 0.21 0.13 0.24 -0.04 1.99 2.53 3m1aJ1 GLU 268 HG2 -0.60 -0.01 -0.19 -0.04 2.34 1.50 3m1aJ1 GLU 268 HG3 -0.20 -0.04 0.07 -0.04 2.34 2.13 3m1aJ1 TRP 269 H 0.31 0.56 -0.21 -0.55 7.97 8.08 3m1aJ1 TRP 269 HA 0.00 0.09 0.70 -0.75 4.62 4.65 3m1aJ1 TRP 269 HB2 0.00 0.15 0.09 -0.04 3.23 3.44 3m1aJ1 TRP 269 HB3 0.00 -0.10 0.15 -0.04 3.23 3.24 3m1aJ1 TRP 269 HD1 0.00 0.19 0.06 -0.04 7.22 7.43 3m1aJ1 TRP 269 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.12 3m1aJ1 TRP 269 HE3 0.00 -0.06 0.05 -0.04 7.59 7.53 3m1aJ1 TRP 269 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 3m1aJ1 TRP 269 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 3m1aJ1 TRP 269 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 3m1aJ1 GLU 270 H 0.08 0.47 -0.43 -0.55 8.60 8.17 3m1aJ1 GLU 270 HA 0.10 0.03 0.28 -0.75 4.29 3.94 3m1aJ1 GLU 270 HB2 0.05 0.16 0.26 -0.04 2.09 2.52 3m1aJ1 GLU 270 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 3m1aJ1 GLU 270 HG2 0.03 -0.08 0.01 -0.04 2.34 2.27 3m1aJ1 GLU 270 HG3 0.04 -0.00 0.07 -0.04 2.34 2.41 3m1aJ1 LYS 271 H 0.01 0.20 -0.23 -0.55 8.42 7.85 3m1aJ1 LYS 271 HA 0.02 0.08 0.43 -0.75 4.32 4.10 3m1aJ1 VAL 272 H 0.07 0.16 -0.11 -0.55 8.24 7.81 3m1aJ1 VAL 272 HA 0.08 0.06 0.53 -0.75 4.13 4.05 3m1aJ1 VAL 272 HB 0.40 0.11 0.14 -0.04 2.12 2.72 3m1aJ1 VAL 272 HG13 0.25 -0.00 -0.10 -0.04 0.97 1.08 3m1aJ1 VAL 272 HG23 0.09 -0.01 0.04 -0.04 0.95 1.02 3m1aJ1 SER 273 H 0.14 0.47 -0.18 -0.55 8.46 8.34 3m1aJ1 SER 273 HA 0.07 0.01 0.34 -0.75 4.49 4.16 3m1aJ1 SER 273 HB2 0.08 0.11 0.14 -0.04 3.95 4.23 3m1aJ1 SER 273 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 3m1aJ1 ARG 274 H 0.05 0.52 -0.10 -0.55 8.46 8.38 3m1aJ1 ARG 274 HA 0.03 0.05 0.50 -0.75 4.34 4.16 3m1aJ1 ARG 274 HB2 0.03 0.09 0.14 -0.04 1.90 2.11 3m1aJ1 ARG 274 HB3 0.02 -0.05 0.09 -0.04 1.80 1.81 3m1aJ1 ARG 274 HG2 0.02 -0.03 0.04 -0.04 1.67 1.65 3m1aJ1 ARG 274 HG3 0.03 0.06 0.07 -0.04 1.67 1.79 3m1aJ1 ARG 274 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3m1aJ1 ARG 274 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 3m1aJ1 GLY 275 H 0.04 0.33 -0.44 -0.55 8.43 7.82 3m1aJ1 GLY 275 HA2 0.02 0.02 0.39 -0.51 4.01 3.92 3m1aJ1 GLY 275 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 3m1aJ1 THR 276 H 0.03 0.31 -0.43 -0.55 8.28 7.65 3m1aJ1 THR 276 HA 0.02 0.08 0.60 -0.75 4.39 4.33 3m1aJ1 THR 276 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 3m1aJ1 THR 276 HG23 0.03 0.02 0.02 -0.04 1.22 1.26 3m1aJ1 ASP 277 H 0.02 0.30 -0.31 -0.55 8.40 7.86 3m1aJ1 ASP 277 HA 0.01 0.11 0.48 -0.75 4.63 4.47