============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 5 1.000 10.646 34.865 32.566 -99.200 -91.000 TYR 8 0.840 12.639 29.568 31.617 -99.200 -91.000 TYR 16 0.840 25.179 28.811 30.602 -99.200 -91.000 TRP 18 1.040 24.817 19.480 36.173 -99.200 -91.000 TRP6 18 1.020 24.142 18.633 34.063 -99.200 -91.000 TYR 22 0.840 28.688 17.889 35.294 -99.200 -91.000 TRP 27 1.040 36.273 20.354 38.843 -99.200 -91.000 TRP6 27 1.020 34.544 19.407 37.522 -99.200 -91.000 TYR 42 0.840 25.777 9.077 38.298 -99.200 -91.000 PHE 45 1.000 27.619 5.354 32.666 -99.200 -91.000 TRP 50 1.040 26.020 7.199 46.019 -99.200 -91.000 TRP6 50 1.020 26.596 6.719 43.776 -99.200 -91.000 PHE 58 1.000 27.200 15.636 41.476 -99.200 -91.000 HIS 77 0.900 28.564 17.158 30.341 -99.200 -91.000 PHE 78 1.000 23.939 22.490 22.450 -99.200 -91.000 TRP 84 1.040 10.903 24.112 33.058 -99.200 -91.000 TRP6 84 1.020 13.030 23.910 34.077 -99.200 -91.000 TYR 95 0.840 10.350 14.707 33.373 -99.200 -91.000 HIS 96 0.900 16.577 20.197 32.161 -99.200 -91.000 HIS 102 0.900 31.191 12.149 26.991 -99.200 -91.000 TYR 105 0.840 41.594 16.014 22.160 -99.200 -91.000 HIS 118 0.900 30.331 12.544 19.667 -99.200 -91.000 HIS 120 0.900 22.930 10.653 20.432 -99.200 -91.000 HIS 125 0.900 19.553 17.655 35.060 -99.200 -91.000 TRP 126 1.040 14.308 14.573 41.441 -99.200 -91.000 TRP6 126 1.020 15.673 12.741 40.822 -99.200 -91.000 TYR 127 0.840 16.743 21.801 38.212 -99.200 -91.000 TRP 134 1.040 13.781 27.931 42.021 -99.200 -91.000 TRP6 134 1.020 12.569 26.058 42.803 -99.200 -91.000 PHE 136 1.000 21.982 19.352 38.977 -99.200 -91.000 TRP 145 1.040 20.505 7.051 20.041 -99.200 -91.000 TRP6 145 1.020 21.900 7.746 18.268 -99.200 -91.000 PHE 148 1.000 31.752 9.295 15.919 -99.200 -91.000 PHE 150 1.000 28.444 7.594 26.910 -99.200 -91.000 PHE 154 1.000 32.621 9.437 31.163 -99.200 -91.000 PHE 161 1.000 34.208 7.577 41.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3stdA1 GLY 2 HA2 0.04 -0.04 0.11 -0.51 4.01 3.61 3stdA1 GLY 2 HA3 0.04 -0.01 0.20 -0.51 4.01 3.73 3stdA1 GLU 10 H 0.03 0.23 0.13 -0.55 8.60 8.44 3stdA1 GLU 10 HA 0.03 0.10 0.89 -0.75 4.29 4.57 3stdA1 GLU 10 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 3stdA1 GLU 10 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 3stdA1 GLU 10 HG2 0.03 0.02 -0.00 -0.04 2.34 2.35 3stdA1 GLU 10 HG3 0.03 0.04 -0.23 -0.04 2.34 2.13 3stdA1 ILE 11 H -0.02 0.08 0.09 -0.55 8.25 7.86 3stdA1 ILE 11 HA -0.01 0.10 0.48 -0.75 4.18 4.00 3stdA1 ILE 11 HB -0.28 -0.07 0.07 -0.04 1.89 1.57 3stdA1 ILE 11 HG12 -0.13 -0.01 0.01 -0.04 1.49 1.31 3stdA1 ILE 11 HG13 -0.17 0.03 -0.31 -0.04 1.21 0.72 3stdA1 ILE 11 HG23 -0.21 0.01 -0.07 -0.04 0.93 0.62 3stdA1 ILE 11 HD13 -0.76 -0.00 -0.11 -0.04 0.88 -0.03 3stdA1 THR 12 H -0.01 0.05 0.18 -0.55 8.28 7.94 3stdA1 THR 12 HA 0.03 0.30 0.79 -0.75 4.39 4.75 3stdA1 THR 12 HB 0.06 -0.03 0.19 -0.04 4.32 4.50 3stdA1 THR 12 HG23 0.05 0.06 0.01 -0.04 1.22 1.30 3stdA1 PHE 13 H 0.16 0.24 0.16 -0.55 8.34 8.35 3stdA1 PHE 13 HA -0.05 0.13 0.46 -0.75 4.62 4.41 3stdA1 PHE 13 HB2 -0.06 0.07 0.12 -0.04 3.15 3.25 3stdA1 PHE 13 HB3 -0.02 0.00 0.10 -0.04 3.06 3.11 3stdA1 PHE 13 HD2 -0.10 0.01 -0.03 -0.04 7.28 7.12 3stdA1 PHE 13 HE2 -0.05 0.04 -0.02 -0.04 7.38 7.30 3stdA1 PHE 13 HZ 0.06 0.04 -0.01 -0.04 7.32 7.36 3stdA1 SER 14 H 0.07 0.09 -0.10 -0.55 8.46 7.97 3stdA1 SER 14 HA -0.12 0.13 0.44 -0.75 4.49 4.18 3stdA1 SER 14 HB2 0.04 -0.06 0.07 -0.04 3.95 3.97 3stdA1 SER 14 HB3 0.03 0.09 -0.01 -0.04 3.93 4.00 3stdA1 ASP 15 H -0.01 0.00 -0.33 -0.55 8.40 7.51 3stdA1 ASP 15 HA 0.17 0.09 0.35 -0.75 4.63 4.49 3stdA1 ASP 15 HB2 -0.18 0.18 0.17 -0.04 2.71 2.84 3stdA1 ASP 15 HB3 -0.49 0.04 -0.05 -0.04 2.70 2.16 3stdA1 TYR 16 H -0.22 0.45 -0.18 -0.55 8.29 7.79 3stdA1 TYR 16 HA -0.84 0.00 0.35 -0.75 4.56 3.32 3stdA1 TYR 16 HB2 -0.42 0.00 0.05 -0.04 3.06 2.65 3stdA1 TYR 16 HB3 -0.45 0.13 0.18 -0.04 2.98 2.80 3stdA1 TYR 16 HD2 -0.50 0.01 -0.09 -0.04 7.15 6.53 3stdA1 TYR 16 HE2 0.25 0.03 -0.05 -0.04 6.85 7.03 3stdA1 LEU 17 H -0.41 0.50 -0.18 -0.55 8.37 7.73 3stdA1 LEU 17 HA -0.38 0.03 0.42 -0.75 4.35 3.67 3stdA1 LEU 17 HB2 -0.25 0.13 0.18 -0.04 1.64 1.67 3stdA1 LEU 17 HB3 -0.18 -0.01 0.02 -0.04 1.64 1.43 3stdA1 LEU 17 HG -1.01 0.11 0.06 -0.04 1.64 0.76 3stdA1 LEU 17 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.77 3stdA1 LEU 17 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 3stdA1 GLY 18 H -0.17 0.43 -0.13 -0.55 8.43 8.02 3stdA1 GLY 18 HA2 -0.02 0.06 0.48 -0.51 4.01 4.02 3stdA1 GLY 18 HA3 0.10 0.03 0.35 -0.51 4.01 3.98 3stdA1 LEU 19 H -0.51 0.60 -0.09 -0.55 8.37 7.82 3stdA1 LEU 19 HA -0.41 0.03 0.41 -0.75 4.35 3.62 3stdA1 LEU 19 HB2 -1.09 0.08 0.10 -0.04 1.64 0.68 3stdA1 LEU 19 HB3 -0.95 -0.04 -0.06 -0.04 1.64 0.55 3stdA1 LEU 19 HG -1.36 0.09 -0.03 -0.04 1.64 0.30 3stdA1 LEU 19 HD13 -1.40 -0.04 -0.25 -0.04 0.93 -0.80 3stdA1 LEU 19 HD23 -1.08 -0.01 -0.12 -0.04 0.89 -0.36 3stdA1 MET 20 H -0.47 0.62 -0.14 -0.55 8.47 7.93 3stdA1 MET 20 HA -0.04 0.00 0.43 -0.75 4.52 4.16 3stdA1 MET 20 HB2 -0.38 0.12 0.15 -0.04 2.15 1.99 3stdA1 MET 20 HB3 -0.15 -0.04 0.01 -0.04 2.03 1.81 3stdA1 MET 20 HG2 -1.14 0.15 0.04 -0.04 2.63 1.63 3stdA1 MET 20 HG3 -0.62 -0.03 -0.01 -0.04 2.56 1.85 3stdA1 MET 20 HE3 0.06 -0.00 0.00 -0.04 2.10 2.12 3stdA1 THR 21 H -0.12 0.44 -0.21 -0.55 8.28 7.84 3stdA1 THR 21 HA 0.01 -0.00 0.40 -0.75 4.39 4.04 3stdA1 THR 21 HB 0.00 0.15 0.20 -0.04 4.32 4.64 3stdA1 THR 21 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 3stdA1 CYS 22 H 0.03 0.39 -0.33 -0.55 8.50 8.04 3stdA1 CYS 22 HA 0.20 0.06 0.32 -0.75 4.58 4.40 3stdA1 CYS 22 HB2 0.14 0.15 0.10 -0.04 2.97 3.32 3stdA1 CYS 22 HB3 0.18 0.05 0.12 -0.04 2.97 3.27 3stdA1 VAL 23 H 0.16 0.57 0.02 -0.55 8.24 8.45 3stdA1 VAL 23 HA 0.38 0.01 0.49 -0.75 4.13 4.25 3stdA1 VAL 23 HB 0.24 0.02 0.07 -0.04 2.12 2.41 3stdA1 VAL 23 HG13 0.06 0.03 -0.01 -0.04 0.97 1.02 3stdA1 VAL 23 HG23 -0.20 -0.01 -0.03 -0.04 0.95 0.67 3stdA1 TYR 24 H 0.22 0.61 -0.25 -0.55 8.29 8.31 3stdA1 TYR 24 HA 0.05 0.00 0.44 -0.75 4.56 4.30 3stdA1 TYR 24 HB2 0.00 0.02 0.11 -0.04 3.06 3.15 3stdA1 TYR 24 HB3 0.01 0.11 0.16 -0.04 2.98 3.22 3stdA1 TYR 24 HD2 -0.00 0.03 -0.14 -0.04 7.15 7.00 3stdA1 TYR 24 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.77 3stdA1 GLU 25 H 0.24 0.67 -0.04 -0.55 8.60 8.92 3stdA1 GLU 25 HA 0.06 -0.04 0.42 -0.75 4.29 3.98 3stdA1 GLU 25 HB2 0.15 0.17 0.15 -0.04 2.09 2.51 3stdA1 GLU 25 HB3 0.08 -0.01 -0.02 -0.04 1.99 2.00 3stdA1 GLU 25 HG2 0.20 0.08 0.11 -0.04 2.34 2.69 3stdA1 GLU 25 HG3 0.11 -0.01 0.00 -0.04 2.34 2.40 3stdA1 TRP 26 H 0.22 0.55 -0.25 -0.55 7.97 7.94 3stdA1 TRP 26 HA -0.28 0.01 0.37 -0.75 4.62 3.96 3stdA1 TRP 26 HB2 -0.49 0.02 0.07 -0.04 3.23 2.78 3stdA1 TRP 26 HB3 -0.21 0.10 0.20 -0.04 3.23 3.27 3stdA1 TRP 26 HD1 -0.92 0.00 -0.05 -0.04 7.22 6.21 3stdA1 TRP 26 HE1 -0.22 -0.03 -0.10 -0.04 10.20 9.81 3stdA1 TRP 26 HE3 -0.14 0.19 0.06 -0.04 7.59 7.66 3stdA1 TRP 26 HZ2 0.08 -0.03 -0.10 -0.04 7.44 7.35 3stdA1 TRP 26 HZ3 0.03 0.02 -0.08 -0.04 7.13 7.06 3stdA1 TRP 26 HH2 0.19 -0.04 -0.11 -0.04 7.19 7.19 3stdA1 ALA 27 H 0.05 0.59 -0.07 -0.55 8.40 8.43 3stdA1 ALA 27 HA -1.27 -0.02 0.43 -0.75 4.34 2.73 3stdA1 ALA 27 HB3 -0.08 0.05 0.19 -0.04 1.41 1.52 3stdA1 ASP 28 H -0.38 0.79 0.02 -0.55 8.40 8.28 3stdA1 ASP 28 HA -0.25 0.00 0.47 -0.75 4.63 4.10 3stdA1 ASP 28 HB2 -0.74 0.08 0.12 -0.04 2.71 2.13 3stdA1 ASP 28 HB3 -0.27 0.03 0.01 -0.04 2.70 2.42 3stdA1 SER 29 H -0.26 0.57 -0.34 -0.55 8.46 7.88 3stdA1 SER 29 HA -0.25 -0.03 0.47 -0.75 4.49 3.92 3stdA1 SER 29 HB2 -0.16 0.04 0.03 -0.04 3.95 3.81 3stdA1 SER 29 HB3 -0.11 0.05 -0.02 -0.04 3.93 3.82 3stdA1 TYR 30 H -0.31 0.44 -0.21 -0.55 8.29 7.66 3stdA1 TYR 30 HA -0.27 0.01 0.33 -0.75 4.56 3.87 3stdA1 TYR 30 HB2 -0.77 0.25 0.24 -0.04 3.06 2.74 3stdA1 TYR 30 HB3 -0.63 -0.04 -0.07 -0.04 2.98 2.19 3stdA1 TYR 30 HD2 -1.05 -0.05 -0.05 -0.04 7.15 5.95 3stdA1 TYR 30 HE2 -0.12 -0.05 -0.07 -0.04 6.85 6.57 3stdA1 ASP 31 H -0.17 0.41 -0.11 -0.55 8.40 7.99 3stdA1 ASP 31 HA -0.02 0.07 0.38 -0.75 4.63 4.31 3stdA1 ASP 31 HB2 -0.11 0.02 0.13 -0.04 2.71 2.71 3stdA1 ASP 31 HB3 -0.05 0.06 0.05 -0.04 2.70 2.71 3stdA1 SER 32 H -0.22 0.48 -0.17 -0.55 8.46 8.00 3stdA1 SER 32 HA -0.14 0.13 0.66 -0.75 4.49 4.39 3stdA1 SER 32 HB2 -0.15 -0.06 0.13 -0.04 3.95 3.83 3stdA1 SER 32 HB3 -0.13 -0.03 0.10 -0.04 3.93 3.83 3stdA1 LYS 33 H -0.42 0.26 -0.67 -0.55 8.42 7.03 3stdA1 LYS 33 HA -1.33 0.06 0.26 -0.75 4.32 2.56 3stdA1 LYS 33 HB2 -0.22 0.06 0.02 -0.04 1.87 1.70 3stdA1 LYS 33 HB3 -0.12 -0.09 0.17 -0.04 1.79 1.70 3stdA1 LYS 33 HG2 0.03 0.11 0.03 -0.04 1.46 1.59 3stdA1 LYS 33 HG3 -0.10 0.03 -0.25 -0.04 1.46 1.10 3stdA1 LYS 33 HD2 0.01 -0.13 -0.05 -0.04 1.69 1.48 3stdA1 LYS 33 HD3 0.14 0.05 -0.03 -0.04 1.68 1.79 3stdA1 LYS 33 HE2 0.00 -0.08 0.05 -0.04 2.99 2.92 3stdA1 LYS 33 HE3 0.04 -0.07 0.00 -0.04 2.99 2.92 3stdA1 ASP 34 H -0.71 0.42 -0.18 -0.55 8.40 7.39 3stdA1 ASP 34 HA -0.44 0.12 0.73 -0.75 4.63 4.29 3stdA1 ASP 34 HB2 -0.26 0.16 -0.03 -0.04 2.71 2.54 3stdA1 ASP 34 HB3 -0.26 -0.05 0.20 -0.04 2.70 2.55 3stdA1 TRP 35 H -0.58 0.36 0.03 -0.55 7.97 7.23 3stdA1 TRP 35 HA -0.05 0.09 0.31 -0.75 4.62 4.22 3stdA1 TRP 35 HB2 -0.04 0.01 0.03 -0.04 3.23 3.19 3stdA1 TRP 35 HB3 -0.06 -0.01 0.02 -0.04 3.23 3.14 3stdA1 TRP 35 HD1 -0.05 -0.03 0.03 -0.04 7.22 7.13 3stdA1 TRP 35 HE1 -0.07 0.10 0.02 -0.04 10.20 10.22 3stdA1 TRP 35 HE3 -0.11 -0.10 -0.17 -0.04 7.59 7.17 3stdA1 TRP 35 HZ2 -0.13 0.19 -0.22 -0.04 7.44 7.24 3stdA1 TRP 35 HZ3 -0.31 -0.05 -0.19 -0.04 7.13 6.53 3stdA1 TRP 35 HH2 -0.35 0.05 -0.09 -0.04 7.19 6.76 3stdA1 ASP 36 H 0.03 0.13 -0.16 -0.55 8.40 7.86 3stdA1 ASP 36 HA 0.08 0.11 0.48 -0.75 4.63 4.55 3stdA1 ASP 36 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 3stdA1 ASP 36 HB3 0.03 0.05 -0.03 -0.04 2.70 2.71 3stdA1 ARG 37 H -0.04 0.14 -0.28 -0.55 8.46 7.73 3stdA1 ARG 37 HA 0.02 0.06 0.35 -0.75 4.34 4.01 3stdA1 ARG 37 HB2 -0.09 0.10 0.13 -0.04 1.90 1.99 3stdA1 ARG 37 HB3 -0.04 0.06 -0.07 -0.04 1.80 1.71 3stdA1 ARG 37 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 3stdA1 ARG 37 HG3 -0.03 -0.05 -0.00 -0.04 1.67 1.55 3stdA1 ARG 37 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3stdA1 ARG 37 HD3 -0.09 0.02 -0.00 -0.04 3.22 3.11 3stdA1 LEU 38 H 0.05 0.26 -0.29 -0.55 8.37 7.84 3stdA1 LEU 38 HA 0.09 0.07 0.34 -0.75 4.35 4.10 3stdA1 LEU 38 HB2 0.19 0.02 -0.02 -0.04 1.64 1.79 3stdA1 LEU 38 HB3 0.27 0.13 0.08 -0.04 1.64 2.08 3stdA1 LEU 38 HG 0.25 -0.01 -0.24 -0.04 1.64 1.61 3stdA1 LEU 38 HD13 0.20 0.00 -0.01 -0.04 0.93 1.08 3stdA1 LEU 38 HD23 0.30 -0.01 -0.10 -0.04 0.89 1.04 3stdA1 ARG 39 H 0.13 0.40 -0.22 -0.55 8.46 8.21 3stdA1 ARG 39 HA 0.13 -0.01 0.30 -0.75 4.34 4.01 3stdA1 ARG 39 HB2 0.08 0.13 0.17 -0.04 1.90 2.24 3stdA1 ARG 39 HB3 0.08 -0.04 0.01 -0.04 1.80 1.80 3stdA1 ARG 39 HG2 0.09 -0.07 -0.01 -0.04 1.67 1.64 3stdA1 ARG 39 HG3 0.13 0.23 0.08 -0.04 1.67 2.06 3stdA1 ARG 39 HD2 0.08 -0.05 -0.05 -0.04 3.22 3.17 3stdA1 ARG 39 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.20 3stdA1 LYS 40 H 0.08 0.31 -0.43 -0.55 8.42 7.83 3stdA1 LYS 40 HA 0.06 0.04 0.41 -0.75 4.32 4.09 3stdA1 LYS 40 HB2 0.06 0.15 0.08 -0.04 1.87 2.11 3stdA1 LYS 40 HB3 0.05 -0.05 0.06 -0.04 1.79 1.81 3stdA1 LYS 40 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 3stdA1 LYS 40 HG3 0.05 0.10 0.02 -0.04 1.46 1.59 3stdA1 LYS 40 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 3stdA1 LYS 40 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 3stdA1 LYS 40 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3stdA1 LYS 40 HE3 0.03 0.02 -0.12 -0.04 2.99 2.87 3stdA1 VAL 41 H 0.12 0.38 -0.31 -0.55 8.24 7.88 3stdA1 VAL 41 HA 0.13 0.25 1.09 -0.75 4.13 4.85 3stdA1 VAL 41 HB 0.21 -0.13 0.16 -0.04 2.12 2.32 3stdA1 VAL 41 HG13 0.12 0.01 -0.11 -0.04 0.97 0.95 3stdA1 VAL 41 HG23 0.15 0.02 -0.04 -0.04 0.95 1.04 3stdA1 ILE 42 H 0.16 0.27 -0.02 -0.55 8.25 8.11 3stdA1 ILE 42 HA 0.27 0.08 0.93 -0.75 4.18 4.71 3stdA1 ILE 42 HB 0.20 0.04 0.07 -0.04 1.89 2.15 3stdA1 ILE 42 HG12 0.16 0.10 0.09 -0.04 1.49 1.80 3stdA1 ILE 42 HG13 0.14 0.05 -0.16 -0.04 1.21 1.20 3stdA1 ILE 42 HG23 0.29 0.01 -0.04 -0.04 0.93 1.15 3stdA1 ILE 42 HD13 0.24 -0.05 -0.11 -0.04 0.88 0.92 3stdA1 ALA 43 H 0.13 0.52 0.18 -0.55 8.40 8.68 3stdA1 ALA 43 HA 0.06 0.11 0.49 -0.75 4.34 4.24 3stdA1 ALA 43 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 3stdA1 PRO 44 HA 0.03 0.04 0.46 -0.51 4.44 4.45 3stdA1 PRO 44 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 3stdA1 PRO 44 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3stdA1 PRO 44 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 3stdA1 PRO 44 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3stdA1 PRO 44 HD2 0.01 0.08 0.19 -0.04 3.68 3.91 3stdA1 PRO 44 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 3stdA1 THR 45 H -0.01 0.21 -0.16 -0.55 8.28 7.77 3stdA1 THR 45 HA -0.03 0.21 0.62 -0.75 4.39 4.43 3stdA1 THR 45 HB -0.04 -0.02 -0.26 -0.04 4.32 3.96 3stdA1 THR 45 HG23 -0.01 -0.03 -0.23 -0.04 1.22 0.91 3stdA1 LEU 46 H -0.09 0.58 0.06 -0.55 8.37 8.37 3stdA1 LEU 46 HA -0.13 0.37 0.95 -0.75 4.35 4.79 3stdA1 LEU 46 HB2 -0.32 -0.06 -0.13 -0.04 1.64 1.09 3stdA1 LEU 46 HB3 -0.28 -0.04 -0.29 -0.04 1.64 0.98 3stdA1 LEU 46 HG -0.06 0.10 -0.29 -0.04 1.64 1.35 3stdA1 LEU 46 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.51 3stdA1 LEU 46 HD23 -0.30 -0.03 -0.19 -0.04 0.89 0.33 3stdA1 ARG 47 H -0.20 0.59 0.36 -0.55 8.46 8.65 3stdA1 ARG 47 HA -0.16 0.22 0.74 -0.75 4.34 4.39 3stdA1 ARG 47 HB2 -0.49 0.09 0.16 -0.04 1.90 1.62 3stdA1 ARG 47 HB3 -0.63 -0.08 0.26 -0.04 1.80 1.31 3stdA1 ARG 47 HG2 -0.41 -0.07 -0.19 -0.04 1.67 0.95 3stdA1 ARG 47 HG3 -0.34 0.01 0.02 -0.04 1.67 1.31 3stdA1 ARG 47 HD2 -0.93 0.03 -0.00 -0.04 3.22 2.28 3stdA1 ARG 47 HD3 -2.81 -0.03 -0.04 -0.04 3.22 0.29 3stdA1 ILE 48 H 0.01 0.61 0.22 -0.55 8.25 8.55 3stdA1 ILE 48 HA -0.06 0.13 0.97 -0.75 4.18 4.46 3stdA1 ILE 48 HB 0.02 -0.07 0.23 -0.04 1.89 2.03 3stdA1 ILE 48 HG12 -0.25 0.07 -0.23 -0.04 1.49 1.03 3stdA1 ILE 48 HG13 -0.34 0.00 -0.06 -0.04 1.21 0.77 3stdA1 ILE 48 HG23 -0.69 -0.00 -0.10 -0.04 0.93 0.10 3stdA1 ILE 48 HD13 -0.56 0.02 -0.20 -0.04 0.88 0.11 3stdA1 ASP 49 H 0.20 0.68 0.24 -0.55 8.40 8.97 3stdA1 ASP 49 HA 0.17 0.07 0.95 -0.75 4.63 5.07 3stdA1 ASP 49 HB2 0.28 0.01 0.02 -0.04 2.71 2.97 3stdA1 ASP 49 HB3 0.34 0.05 0.34 -0.04 2.70 3.39 3stdA1 TYR 50 H 0.32 0.61 0.23 -0.55 8.29 8.90 3stdA1 TYR 50 HA 0.26 0.15 0.84 -0.75 4.56 5.06 3stdA1 TYR 50 HB2 0.43 0.17 0.07 -0.04 3.06 3.68 3stdA1 TYR 50 HB3 0.37 -0.14 0.18 -0.04 2.98 3.35 3stdA1 TYR 50 HD2 0.39 0.09 -0.16 -0.04 7.15 7.43 3stdA1 TYR 50 HE2 0.13 0.01 -0.10 -0.04 6.85 6.85 3stdA1 ARG 51 H 0.23 0.13 -0.29 -0.55 8.46 7.97 3stdA1 ARG 51 HA 0.12 -0.07 0.39 -0.75 4.34 4.02 3stdA1 ARG 51 HB2 0.12 0.00 0.03 -0.04 1.90 2.01 3stdA1 ARG 51 HB3 0.08 0.07 -0.06 -0.04 1.80 1.85 3stdA1 ARG 51 HG2 0.02 0.03 -0.33 -0.04 1.67 1.35 3stdA1 ARG 51 HG3 0.07 -0.00 -0.31 -0.04 1.67 1.39 3stdA1 ARG 51 HD2 0.04 0.04 -0.08 -0.04 3.22 3.17 3stdA1 ARG 51 HD3 0.01 0.00 -0.10 -0.04 3.22 3.09 3stdA1 SER 52 H 0.20 0.13 -0.14 -0.55 8.46 8.11 3stdA1 SER 52 HA 0.13 0.12 0.34 -0.75 4.49 4.32 3stdA1 SER 52 HB2 0.16 0.04 0.04 -0.04 3.95 4.15 3stdA1 SER 52 HB3 0.14 -0.01 0.08 -0.04 3.93 4.10 3stdA1 PHE 53 H 0.34 -0.02 -0.28 -0.55 8.34 7.83 3stdA1 PHE 53 HA 0.11 0.12 0.45 -0.75 4.62 4.54 3stdA1 PHE 53 HB2 0.09 -0.07 0.02 -0.04 3.15 3.14 3stdA1 PHE 53 HB3 0.03 -0.01 0.08 -0.04 3.06 3.12 3stdA1 PHE 53 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 3stdA1 PHE 53 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 3stdA1 PHE 53 HZ 0.09 -0.03 -0.08 -0.04 7.32 7.26 3stdA1 LEU 54 H 0.25 0.45 0.07 -0.55 8.37 8.59 3stdA1 LEU 54 HA -0.09 0.25 0.82 -0.75 4.35 4.58 3stdA1 LEU 54 HB2 0.06 0.05 0.17 -0.04 1.64 1.88 3stdA1 LEU 54 HB3 -0.16 0.01 -0.09 -0.04 1.64 1.36 3stdA1 LEU 54 HG 0.38 -0.10 -0.04 -0.04 1.64 1.84 3stdA1 LEU 54 HD13 0.43 0.00 -0.19 -0.04 0.93 1.13 3stdA1 LEU 54 HD23 0.32 -0.01 -0.18 -0.04 0.89 0.97 3stdA1 ASP 55 H 0.10 0.34 -0.06 -0.55 8.40 8.23 3stdA1 ASP 55 HA 0.05 0.04 0.43 -0.75 4.63 4.40 3stdA1 ASP 55 HB2 0.00 0.20 -0.13 -0.04 2.71 2.74 3stdA1 ASP 55 HB3 -0.00 -0.09 0.21 -0.04 2.70 2.78 3stdA1 LYS 56 H 0.10 0.19 -0.42 -0.55 8.42 7.73 3stdA1 LYS 56 HA -0.22 0.19 0.83 -0.75 4.32 4.36 3stdA1 LYS 56 HB2 -0.18 -0.05 -0.11 -0.04 1.87 1.50 3stdA1 LYS 56 HB3 -1.18 -0.05 -0.09 -0.04 1.79 0.43 3stdA1 LYS 56 HG2 -0.24 0.02 0.01 -0.04 1.46 1.20 3stdA1 LYS 56 HG3 -0.06 0.22 -0.31 -0.04 1.46 1.26 3stdA1 LYS 56 HD2 0.10 0.17 0.07 -0.04 1.69 1.99 3stdA1 LYS 56 HD3 -0.45 -0.13 -0.00 -0.04 1.68 1.06 3stdA1 LYS 56 HE2 -0.07 -0.08 0.01 -0.04 2.99 2.81 3stdA1 LYS 56 HE3 0.03 0.10 0.04 -0.04 2.99 3.12 3stdA1 LEU 57 H -0.34 0.30 0.10 -0.55 8.37 7.88 3stdA1 LEU 57 HA 0.02 0.19 0.97 -0.75 4.35 4.78 3stdA1 LEU 57 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.53 3stdA1 LEU 57 HB3 -0.08 0.03 0.09 -0.04 1.64 1.63 3stdA1 LEU 57 HG -0.04 -0.06 -0.39 -0.04 1.64 1.11 3stdA1 LEU 57 HD13 0.02 0.02 -0.19 -0.04 0.93 0.74 3stdA1 LEU 57 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 3stdA1 TRP 58 H 0.34 0.71 0.21 -0.55 7.97 8.68 3stdA1 TRP 58 HA -0.04 0.16 0.88 -0.75 4.62 4.87 3stdA1 TRP 58 HB2 -0.09 -0.02 0.28 -0.04 3.23 3.35 3stdA1 TRP 58 HB3 -0.05 -0.07 0.07 -0.04 3.23 3.13 3stdA1 TRP 58 HD1 0.00 -0.02 0.02 -0.04 7.22 7.17 3stdA1 TRP 58 HE1 0.05 0.03 -0.01 -0.04 10.20 10.23 3stdA1 TRP 58 HE3 -0.14 0.20 0.04 -0.04 7.59 7.64 3stdA1 TRP 58 HZ2 0.14 0.10 -0.00 -0.04 7.44 7.64 3stdA1 TRP 58 HZ3 0.08 -0.04 -0.11 -0.04 7.13 7.02 3stdA1 TRP 58 HH2 0.24 0.14 -0.07 -0.04 7.19 7.45 3stdA1 GLU 59 H 0.04 0.21 0.04 -0.55 8.60 8.35 3stdA1 GLU 59 HA -0.09 0.08 0.51 -0.75 4.29 4.04 3stdA1 GLU 59 HB2 -0.03 0.01 0.05 -0.04 2.09 2.07 3stdA1 GLU 59 HB3 -0.09 0.03 0.02 -0.04 1.99 1.91 3stdA1 GLU 59 HG2 -0.09 -0.01 -0.08 -0.04 2.34 2.12 3stdA1 GLU 59 HG3 -0.05 0.03 -0.04 -0.04 2.34 2.24 3stdA1 ALA 60 H 0.06 0.00 -0.25 -0.55 8.40 7.67 3stdA1 ALA 60 HA -0.06 0.21 0.42 -0.75 4.34 4.16 3stdA1 ALA 60 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.29 3stdA1 MET 61 H -0.02 0.61 0.08 -0.55 8.47 8.59 3stdA1 MET 61 HA -0.01 0.11 0.55 -0.75 4.52 4.41 3stdA1 MET 61 HB2 -0.21 -0.05 0.11 -0.04 2.15 1.97 3stdA1 MET 61 HB3 -0.19 -0.00 0.09 -0.04 2.03 1.89 3stdA1 MET 61 HG2 -0.14 0.13 -0.17 -0.04 2.63 2.41 3stdA1 MET 61 HG3 -0.30 0.01 0.02 -0.04 2.56 2.25 3stdA1 MET 61 HE3 -1.80 0.01 -0.04 -0.04 2.10 0.23 3stdA1 PRO 62 HA -0.00 0.26 0.62 -0.51 4.44 4.80 3stdA1 PRO 62 HB2 -0.01 -0.18 0.13 -0.04 2.28 2.18 3stdA1 PRO 62 HB3 0.00 0.07 0.17 -0.04 2.02 2.22 3stdA1 PRO 62 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 3stdA1 PRO 62 HG3 0.01 0.12 0.15 -0.04 2.03 2.26 3stdA1 PRO 62 HD2 -0.02 0.03 0.25 -0.04 3.68 3.90 3stdA1 PRO 62 HD3 0.01 0.26 0.36 -0.04 3.65 4.24 3stdA1 ALA 63 H 0.02 0.72 0.31 -0.55 8.40 8.91 3stdA1 ALA 63 HA 0.10 0.06 0.31 -0.75 4.34 4.06 3stdA1 ALA 63 HB3 0.07 0.07 0.07 -0.04 1.41 1.57 3stdA1 GLU 64 H 0.02 0.14 -0.14 -0.55 8.60 8.07 3stdA1 GLU 64 HA 0.01 0.10 0.42 -0.75 4.29 4.07 3stdA1 GLU 64 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 3stdA1 GLU 64 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 3stdA1 GLU 64 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 3stdA1 GLU 64 HG3 0.01 0.03 0.00 -0.04 2.34 2.35 3stdA1 GLU 65 H -0.01 0.22 -0.31 -0.55 8.60 7.95 3stdA1 GLU 65 HA -0.07 0.08 0.51 -0.75 4.29 4.06 3stdA1 GLU 65 HB2 -0.07 0.14 0.09 -0.04 2.09 2.20 3stdA1 GLU 65 HB3 -0.09 0.02 0.04 -0.04 1.99 1.91 3stdA1 GLU 65 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 3stdA1 GLU 65 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 3stdA1 PHE 66 H 0.06 0.48 -0.20 -0.55 8.34 8.13 3stdA1 PHE 66 HA -0.29 0.02 0.34 -0.75 4.62 3.93 3stdA1 PHE 66 HB2 -0.15 -0.00 -0.05 -0.04 3.15 2.91 3stdA1 PHE 66 HB3 -0.07 0.19 0.07 -0.04 3.06 3.21 3stdA1 PHE 66 HD2 -0.08 0.03 -0.08 -0.04 7.28 7.10 3stdA1 PHE 66 HE2 0.16 0.01 -0.10 -0.04 7.38 7.41 3stdA1 PHE 66 HZ 0.47 0.00 -0.10 -0.04 7.32 7.64 3stdA1 VAL 67 H -0.03 0.55 -0.13 -0.55 8.24 8.08 3stdA1 VAL 67 HA -0.45 0.01 0.35 -0.75 4.13 3.28 3stdA1 VAL 67 HB -0.08 0.05 0.10 -0.04 2.12 2.14 3stdA1 VAL 67 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 3stdA1 VAL 67 HG23 0.08 0.07 -0.02 -0.04 0.95 1.04 3stdA1 GLY 68 H -0.19 0.51 -0.33 -0.55 8.43 7.87 3stdA1 GLY 68 HA2 -0.26 -0.01 0.29 -0.51 4.01 3.52 3stdA1 GLY 68 HA3 -0.16 0.05 0.27 -0.51 4.01 3.66 3stdA1 MET 69 H -0.36 0.44 -0.33 -0.55 8.47 7.67 3stdA1 MET 69 HA -0.58 0.02 0.48 -0.75 4.52 3.69 3stdA1 MET 69 HB2 -0.54 0.01 0.08 -0.04 2.15 1.66 3stdA1 MET 69 HB3 -0.51 0.09 0.19 -0.04 2.03 1.77 3stdA1 MET 69 HG2 -0.61 -0.01 -0.25 -0.04 2.63 1.72 3stdA1 MET 69 HG3 -1.83 -0.04 -0.06 -0.04 2.56 0.59 3stdA1 MET 69 HE3 -0.36 -0.01 -0.04 -0.04 2.10 1.65 3stdA1 VAL 70 H -0.70 0.58 0.05 -0.55 8.24 7.62 3stdA1 VAL 70 HA -0.52 -0.01 0.36 -0.75 4.13 3.20 3stdA1 VAL 70 HB -0.79 -0.03 0.04 -0.04 2.12 1.30 3stdA1 VAL 70 HG13 -0.57 0.00 0.00 -0.04 0.97 0.36 3stdA1 VAL 70 HG23 -0.87 0.07 -0.02 -0.04 0.95 0.10 3stdA1 SER 71 H -0.84 0.52 -0.37 -0.55 8.46 7.22 3stdA1 SER 71 HA -1.17 0.10 0.52 -0.75 4.49 3.19 3stdA1 SER 71 HB2 -1.77 -0.04 0.07 -0.04 3.95 2.16 3stdA1 SER 71 HB3 -2.43 -0.05 0.00 -0.04 3.93 1.41 3stdA1 SER 72 H -0.35 0.40 -0.37 -0.55 8.46 7.59 3stdA1 SER 72 HA -0.10 0.07 0.45 -0.75 4.49 4.16 3stdA1 SER 72 HB2 0.09 -0.15 0.14 -0.04 3.95 4.00 3stdA1 SER 72 HB3 0.02 0.28 0.21 -0.04 3.93 4.41 3stdA1 LYS 73 H 0.01 0.16 0.13 -0.55 8.42 8.16 3stdA1 LYS 73 HA 0.04 0.13 0.18 -0.75 4.32 3.92 3stdA1 LYS 73 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 3stdA1 LYS 73 HB3 0.02 0.09 0.04 -0.04 1.79 1.90 3stdA1 LYS 73 HG2 0.01 -0.01 0.10 -0.04 1.46 1.52 3stdA1 LYS 73 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.38 3stdA1 LYS 73 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 3stdA1 LYS 73 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 3stdA1 LYS 73 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3stdA1 LYS 73 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 3stdA1 GLN 74 H 0.09 0.04 -0.34 -0.55 8.47 7.71 3stdA1 GLN 74 HA 0.10 0.14 0.56 -0.75 4.36 4.41 3stdA1 GLN 74 HB2 0.19 0.04 -0.06 -0.04 2.15 2.27 3stdA1 GLN 74 HB3 0.14 -0.10 -0.11 -0.04 2.02 1.91 3stdA1 GLN 74 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 3stdA1 GLN 74 HG3 0.04 0.02 -0.09 -0.04 2.39 2.33 3stdA1 GLN 74 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3stdA1 GLN 74 HE22 0.06 0.05 -0.04 -0.04 7.69 7.73 3stdA1 VAL 75 H 0.07 0.28 -0.62 -0.55 8.24 7.43 3stdA1 VAL 75 HA 0.18 0.13 0.81 -0.75 4.13 4.50 3stdA1 VAL 75 HB -0.19 0.14 0.15 -0.04 2.12 2.18 3stdA1 VAL 75 HG13 -0.36 -0.02 0.04 -0.04 0.97 0.60 3stdA1 VAL 75 HG23 -0.06 -0.04 -0.21 -0.04 0.95 0.59 3stdA1 LEU 76 H -0.13 0.48 0.23 -0.55 8.37 8.40 3stdA1 LEU 76 HA 0.18 0.11 0.59 -0.75 4.35 4.49 3stdA1 LEU 76 HB2 -0.02 0.20 0.12 -0.04 1.64 1.90 3stdA1 LEU 76 HB3 0.23 0.06 0.11 -0.04 1.64 2.01 3stdA1 LEU 76 HG -0.15 -0.08 0.02 -0.04 1.64 1.39 3stdA1 LEU 76 HD13 -0.51 -0.01 -0.04 -0.04 0.93 0.34 3stdA1 LEU 76 HD23 0.31 0.00 -0.13 -0.04 0.89 1.02 3stdA1 GLY 77 H -0.03 0.37 -0.34 -0.55 8.43 7.89 3stdA1 GLY 77 HA2 0.25 0.04 0.41 -0.51 4.01 4.20 3stdA1 GLY 77 HA3 0.02 0.24 0.03 -0.51 4.01 3.79 3stdA1 ASP 78 H 0.10 0.20 -0.54 -0.55 8.40 7.61 3stdA1 ASP 78 HA 0.06 0.01 0.54 -0.75 4.63 4.49 3stdA1 ASP 78 HB2 0.09 0.31 0.11 -0.04 2.71 3.18 3stdA1 ASP 78 HB3 0.10 0.03 0.09 -0.04 2.70 2.88 3stdA1 PRO 79 HA 0.03 0.21 0.45 -0.51 4.44 4.62 3stdA1 PRO 79 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 3stdA1 PRO 79 HB3 0.02 0.07 0.15 -0.04 2.02 2.22 3stdA1 PRO 79 HG2 0.02 -0.06 0.04 -0.04 2.03 1.99 3stdA1 PRO 79 HG3 0.02 0.00 0.11 -0.04 2.03 2.12 3stdA1 PRO 79 HD2 0.04 0.00 0.28 -0.04 3.68 3.97 3stdA1 PRO 79 HD3 0.05 0.31 0.34 -0.04 3.65 4.30 3stdA1 THR 80 H 0.05 0.07 -0.38 -0.55 8.28 7.47 3stdA1 THR 80 HA 0.03 0.17 0.66 -0.75 4.39 4.50 3stdA1 THR 80 HB 0.12 0.00 0.09 -0.04 4.32 4.49 3stdA1 THR 80 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 3stdA1 LEU 81 H 0.08 0.49 -0.36 -0.55 8.37 8.03 3stdA1 LEU 81 HA 0.13 0.15 1.05 -0.75 4.35 4.93 3stdA1 LEU 81 HB2 0.08 -0.10 -0.03 -0.04 1.64 1.55 3stdA1 LEU 81 HB3 0.11 0.22 0.11 -0.04 1.64 2.04 3stdA1 LEU 81 HG 0.14 0.01 -0.40 -0.04 1.64 1.34 3stdA1 LEU 81 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 3stdA1 LEU 81 HD23 0.23 -0.00 -0.11 -0.04 0.89 0.96 3stdA1 ARG 82 H 0.13 0.58 0.33 -0.55 8.46 8.95 3stdA1 ARG 82 HA 0.05 0.23 0.92 -0.75 4.34 4.79 3stdA1 ARG 82 HB2 0.22 -0.01 0.13 -0.04 1.90 2.20 3stdA1 ARG 82 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.80 3stdA1 ARG 82 HG2 0.11 0.01 -0.27 -0.04 1.67 1.47 3stdA1 ARG 82 HG3 0.10 -0.07 -0.05 -0.04 1.67 1.61 3stdA1 ARG 82 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.18 3stdA1 ARG 82 HD3 0.01 0.16 0.14 -0.04 3.22 3.49 3stdA1 THR 83 H -0.00 0.31 0.21 -0.55 8.28 8.25 3stdA1 THR 83 HA -0.20 0.36 0.90 -0.75 4.39 4.70 3stdA1 THR 83 HB -0.36 -0.08 0.03 -0.04 4.32 3.87 3stdA1 THR 83 HG23 0.07 -0.00 -0.28 -0.04 1.22 0.97 3stdA1 GLN 84 H -0.34 0.37 0.10 -0.55 8.47 8.06 3stdA1 GLN 84 HA -0.04 0.10 0.51 -0.75 4.36 4.18 3stdA1 GLN 84 HB2 -0.12 0.10 0.01 -0.04 2.15 2.10 3stdA1 GLN 84 HB3 -0.18 -0.03 0.18 -0.04 2.02 1.95 3stdA1 GLN 84 HG2 0.08 -0.05 -0.24 -0.04 2.40 2.15 3stdA1 GLN 84 HG3 0.01 0.03 0.02 -0.04 2.39 2.42 3stdA1 GLN 84 HE21 -0.16 -0.02 -0.01 -0.04 6.97 6.73 3stdA1 GLN 84 HE22 0.04 0.03 -0.01 -0.04 7.69 7.70 3stdA1 HIS 85 H 0.12 0.22 -0.00 -0.55 8.41 8.20 3stdA1 HIS 85 HA -0.01 0.12 0.74 -0.75 4.63 4.73 3stdA1 HIS 85 HB2 -0.31 0.03 0.22 -0.04 3.26 3.17 3stdA1 HIS 85 HB3 -0.17 -0.01 0.08 -0.04 3.20 3.06 3stdA1 HIS 85 HD2 0.12 -0.03 -0.07 -0.04 6.97 6.94 3stdA1 HIS 85 HE1 0.04 0.08 -0.16 -0.04 7.75 7.67 3stdA1 PHE 86 H 0.12 0.61 -0.04 -0.55 8.34 8.48 3stdA1 PHE 86 HA -0.02 0.00 0.51 -0.75 4.62 4.36 3stdA1 PHE 86 HB2 -0.08 0.06 0.12 -0.04 3.15 3.21 3stdA1 PHE 86 HB3 -0.05 -0.05 0.20 -0.04 3.06 3.11 3stdA1 PHE 86 HD2 -0.02 -0.04 -0.07 -0.04 7.28 7.10 3stdA1 PHE 86 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.29 3stdA1 PHE 86 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.25 3stdA1 ILE 87 H -0.28 0.14 0.21 -0.55 8.25 7.78 3stdA1 ILE 87 HA -0.05 0.17 0.64 -0.75 4.18 4.19 3stdA1 ILE 87 HB -0.13 -0.04 0.15 -0.04 1.89 1.84 3stdA1 ILE 87 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.42 3stdA1 ILE 87 HG13 0.02 0.09 0.07 -0.04 1.21 1.35 3stdA1 ILE 87 HG23 -0.08 0.03 -0.13 -0.04 0.93 0.70 3stdA1 ILE 87 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 3stdA1 GLY 88 H -0.04 0.60 0.20 -0.55 8.43 8.65 3stdA1 GLY 88 HA2 -0.10 0.17 0.79 -0.51 4.01 4.36 3stdA1 GLY 88 HA3 -0.02 -0.09 0.36 -0.51 4.01 3.76 3stdA1 GLY 89 H -0.00 0.07 0.17 -0.55 8.43 8.12 3stdA1 GLY 89 HA2 -0.01 0.04 0.40 -0.51 4.01 3.93 3stdA1 GLY 89 HA3 -0.02 0.01 0.36 -0.51 4.01 3.84 3stdA1 THR 90 H -0.05 0.16 0.24 -0.55 8.28 8.08 3stdA1 THR 90 HA -0.31 0.45 1.18 -0.75 4.39 4.95 3stdA1 THR 90 HB -0.09 -0.07 0.09 -0.04 4.32 4.21 3stdA1 THR 90 HG23 -1.33 -0.01 -0.20 -0.04 1.22 -0.36 3stdA1 ARG 91 H -0.44 0.51 0.37 -0.55 8.46 8.35 3stdA1 ARG 91 HA -0.17 0.14 0.88 -0.75 4.34 4.43 3stdA1 ARG 91 HB2 -0.05 0.02 0.15 -0.04 1.90 1.97 3stdA1 ARG 91 HB3 -0.11 -0.01 -0.03 -0.04 1.80 1.61 3stdA1 ARG 91 HG2 -0.15 -0.01 0.05 -0.04 1.67 1.52 3stdA1 ARG 91 HG3 -0.05 0.01 -0.21 -0.04 1.67 1.38 3stdA1 ARG 91 HD2 -0.10 0.04 -0.02 -0.04 3.22 3.09 3stdA1 ARG 91 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.01 3stdA1 TRP 92 H 0.18 0.16 0.20 -0.55 7.97 7.97 3stdA1 TRP 92 HA -0.04 0.32 1.19 -0.75 4.62 5.33 3stdA1 TRP 92 HB2 -0.03 -0.04 0.02 -0.04 3.23 3.14 3stdA1 TRP 92 HB3 -0.09 0.00 0.03 -0.04 3.23 3.13 3stdA1 TRP 92 HD1 0.02 0.01 -0.03 -0.04 7.22 7.19 3stdA1 TRP 92 HE1 0.26 0.04 -0.10 -0.04 10.20 10.36 3stdA1 TRP 92 HE3 -0.19 0.09 -0.18 -0.04 7.59 7.27 3stdA1 TRP 92 HZ2 -0.10 0.03 -0.11 -0.04 7.44 7.21 3stdA1 TRP 92 HZ3 -0.54 0.01 -0.16 -0.04 7.13 6.39 3stdA1 TRP 92 HH2 -0.23 0.04 -0.22 -0.04 7.19 6.73 3stdA1 GLU 93 H 0.22 0.60 0.30 -0.55 8.60 9.17 3stdA1 GLU 93 HA 0.12 0.17 0.84 -0.75 4.29 4.67 3stdA1 GLU 93 HB2 0.13 -0.07 0.12 -0.04 2.09 2.23 3stdA1 GLU 93 HB3 0.12 0.07 -0.03 -0.04 1.99 2.11 3stdA1 GLU 93 HG2 0.11 0.10 -0.02 -0.04 2.34 2.48 3stdA1 GLU 93 HG3 0.22 -0.05 -0.40 -0.04 2.34 2.07 3stdA1 LYS 94 H 0.08 0.27 0.12 -0.55 8.42 8.34 3stdA1 LYS 94 HA 0.08 0.05 0.84 -0.75 4.32 4.54 3stdA1 LYS 94 HB2 0.04 -0.15 -0.11 -0.04 1.87 1.61 3stdA1 LYS 94 HB3 0.06 0.19 -0.08 -0.04 1.79 1.93 3stdA1 LYS 94 HG2 0.10 0.01 -0.35 -0.04 1.46 1.18 3stdA1 LYS 94 HG3 0.12 0.02 -0.08 -0.04 1.46 1.47 3stdA1 LYS 94 HD2 0.07 -0.02 -0.44 -0.04 1.69 1.26 3stdA1 LYS 94 HD3 0.06 -0.02 -0.37 -0.04 1.68 1.32 3stdA1 LYS 94 HE2 0.09 -0.10 -0.48 -0.04 2.99 2.47 3stdA1 LYS 94 HE3 0.14 0.04 -0.17 -0.04 2.99 2.96 3stdA1 VAL 95 H 0.13 0.43 0.35 -0.55 8.24 8.60 3stdA1 VAL 95 HA 0.09 0.13 0.67 -0.75 4.13 4.26 3stdA1 VAL 95 HB 0.14 -0.04 0.01 -0.04 2.12 2.19 3stdA1 VAL 95 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 3stdA1 VAL 95 HG23 0.15 0.01 -0.10 -0.04 0.95 0.96 3stdA1 SER 96 H 0.14 0.49 0.30 -0.55 8.46 8.83 3stdA1 SER 96 HA 0.07 0.22 0.56 -0.75 4.49 4.59 3stdA1 SER 96 HB2 0.05 -0.05 0.18 -0.04 3.95 4.09 3stdA1 SER 96 HB3 0.06 0.16 -0.16 -0.04 3.93 3.96 3stdA1 GLU 97 H 0.06 0.19 0.14 -0.55 8.60 8.45 3stdA1 GLU 97 HA 0.10 0.11 0.34 -0.75 4.29 4.08 3stdA1 GLU 97 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 3stdA1 GLU 97 HB3 0.03 0.04 0.14 -0.04 1.99 2.16 3stdA1 GLU 97 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 3stdA1 GLU 97 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 3stdA1 ASP 98 H 0.07 0.01 -0.28 -0.55 8.40 7.65 3stdA1 ASP 98 HA -0.12 0.24 0.99 -0.75 4.63 4.99 3stdA1 ASP 98 HB2 -0.14 0.12 0.27 -0.04 2.71 2.92 3stdA1 ASP 98 HB3 -0.08 -0.00 -0.04 -0.04 2.70 2.54 3stdA1 GLU 99 H 0.23 0.27 -0.17 -0.55 8.60 8.38 3stdA1 GLU 99 HA 0.37 0.42 1.17 -0.75 4.29 5.49 3stdA1 GLU 99 HB2 0.14 -0.14 0.07 -0.04 2.09 2.11 3stdA1 GLU 99 HB3 0.18 0.06 -0.01 -0.04 1.99 2.18 3stdA1 GLU 99 HG2 0.11 0.15 0.00 -0.04 2.34 2.56 3stdA1 GLU 99 HG3 0.08 -0.13 -0.31 -0.04 2.34 1.94 3stdA1 VAL 100 H 0.33 0.70 0.37 -0.55 8.24 9.09 3stdA1 VAL 100 HA 0.12 0.12 1.11 -0.75 4.13 4.72 3stdA1 VAL 100 HB -0.33 -0.02 -0.02 -0.04 2.12 1.71 3stdA1 VAL 100 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 3stdA1 VAL 100 HG23 -0.24 -0.02 -0.23 -0.04 0.95 0.41 3stdA1 ILE 101 H 0.10 0.75 0.41 -0.55 8.25 8.96 3stdA1 ILE 101 HA -0.14 0.32 1.14 -0.75 4.18 4.75 3stdA1 ILE 101 HB -0.04 -0.01 0.17 -0.04 1.89 1.98 3stdA1 ILE 101 HG12 -0.27 0.05 -0.02 -0.04 1.49 1.21 3stdA1 ILE 101 HG13 0.12 -0.09 -0.15 -0.04 1.21 1.05 3stdA1 ILE 101 HG23 -0.72 -0.00 -0.19 -0.04 0.93 -0.03 3stdA1 ILE 101 HD13 0.07 0.00 -0.06 -0.04 0.88 0.85 3stdA1 GLY 102 H -0.24 0.73 0.33 -0.55 8.43 8.70 3stdA1 GLY 102 HA2 -0.51 0.20 1.04 -0.51 4.01 4.23 3stdA1 GLY 102 HA3 -0.39 -0.01 0.31 -0.51 4.01 3.41 3stdA1 TYR 103 H -0.55 0.69 0.32 -0.55 8.29 8.19 3stdA1 TYR 103 HA -0.43 0.24 0.97 -0.75 4.56 4.59 3stdA1 TYR 103 HB2 -0.34 -0.03 0.23 -0.04 3.06 2.88 3stdA1 TYR 103 HB3 -0.26 -0.00 0.04 -0.04 2.98 2.72 3stdA1 TYR 103 HD2 -0.19 0.05 -0.11 -0.04 7.15 6.85 3stdA1 TYR 103 HE2 -0.11 0.00 -0.09 -0.04 6.85 6.61 3stdA1 HIS 104 H -0.30 0.78 0.27 -0.55 8.41 8.61 3stdA1 HIS 104 HA -0.23 0.35 1.18 -0.75 4.63 5.18 3stdA1 HIS 104 HB2 -0.35 -0.09 -0.03 -0.04 3.26 2.75 3stdA1 HIS 104 HB3 -0.20 0.07 -0.07 -0.04 3.20 2.96 3stdA1 HIS 104 HD2 -1.07 0.01 -0.16 -0.04 6.97 5.70 3stdA1 HIS 104 HE1 -0.56 -0.02 -0.14 -0.04 7.75 6.99 3stdA1 GLN 105 H -0.03 0.58 0.19 -0.55 8.47 8.67 3stdA1 GLN 105 HA 0.01 0.14 0.71 -0.75 4.36 4.47 3stdA1 GLN 105 HB2 0.01 -0.21 0.20 -0.04 2.15 2.10 3stdA1 GLN 105 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 3stdA1 GLN 105 HG2 0.00 0.04 0.07 -0.04 2.40 2.47 3stdA1 GLN 105 HG3 -0.02 0.15 0.12 -0.04 2.39 2.59 3stdA1 GLN 105 HE21 0.03 -0.00 0.02 -0.04 6.97 6.98 3stdA1 GLN 105 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 3stdA1 LEU 106 H 0.03 0.68 0.41 -0.55 8.37 8.94 3stdA1 LEU 106 HA 0.05 0.39 0.97 -0.75 4.35 5.01 3stdA1 LEU 106 HB2 0.07 -0.04 -0.19 -0.04 1.64 1.44 3stdA1 LEU 106 HB3 0.06 -0.10 -0.09 -0.04 1.64 1.47 3stdA1 LEU 106 HG 0.15 0.05 -0.19 -0.04 1.64 1.61 3stdA1 LEU 106 HD13 0.13 0.05 -0.19 -0.04 0.93 0.87 3stdA1 LEU 106 HD23 0.41 -0.02 -0.16 -0.04 0.89 1.08 3stdA1 ARG 107 H 0.07 0.58 0.22 -0.55 8.46 8.78 3stdA1 ARG 107 HA -0.19 0.28 1.01 -0.75 4.34 4.69 3stdA1 ARG 107 HB2 0.05 -0.04 0.01 -0.04 1.90 1.87 3stdA1 ARG 107 HB3 0.06 -0.01 0.18 -0.04 1.80 1.99 3stdA1 ARG 107 HG2 -0.30 0.05 -0.06 -0.04 1.67 1.32 3stdA1 ARG 107 HG3 -0.07 -0.03 0.00 -0.04 1.67 1.52 3stdA1 ARG 107 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.11 3stdA1 ARG 107 HD3 -0.15 0.01 -0.06 -0.04 3.22 2.98 3stdA1 VAL 108 H -0.26 0.61 0.20 -0.55 8.24 8.25 3stdA1 VAL 108 HA -0.26 0.61 1.34 -0.75 4.13 5.07 3stdA1 VAL 108 HB -0.12 -0.12 0.19 -0.04 2.12 2.03 3stdA1 VAL 108 HG13 -0.81 0.03 -0.17 -0.04 0.97 -0.02 3stdA1 VAL 108 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.65 3stdA1 PRO 109 HA -0.08 -0.04 0.73 -0.51 4.44 4.54 3stdA1 PRO 109 HB2 -0.49 0.07 -0.04 -0.04 2.28 1.78 3stdA1 PRO 109 HB3 -0.85 -0.03 0.07 -0.04 2.02 1.17 3stdA1 PRO 109 HG2 -0.27 -0.01 0.08 -0.04 2.03 1.79 3stdA1 PRO 109 HG3 -0.31 0.03 0.04 -0.04 2.03 1.75 3stdA1 PRO 109 HD2 -0.25 0.48 0.42 -0.04 3.68 4.28 3stdA1 PRO 109 HD3 -0.28 0.05 -0.07 -0.04 3.65 3.31 3stdA1 HIS 110 H 0.50 0.15 0.20 -0.55 8.41 8.72 3stdA1 HIS 110 HA 0.01 0.38 0.98 -0.75 4.63 5.25 3stdA1 HIS 110 HB2 0.08 0.02 0.19 -0.04 3.26 3.51 3stdA1 HIS 110 HB3 -0.06 -0.01 -0.01 -0.04 3.20 3.07 3stdA1 HIS 110 HD2 0.14 0.16 0.17 -0.04 6.97 7.39 3stdA1 HIS 110 HE1 0.46 -0.03 -0.11 -0.04 7.75 8.03 3stdA1 GLN 111 H 0.05 0.64 0.27 -0.55 8.47 8.88 3stdA1 GLN 111 HA -0.09 0.17 0.97 -0.75 4.36 4.66 3stdA1 GLN 111 HB2 -0.03 -0.04 -0.17 -0.04 2.15 1.86 3stdA1 GLN 111 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3stdA1 GLN 111 HG2 -0.65 0.01 -0.13 -0.04 2.40 1.58 3stdA1 GLN 111 HG3 -0.30 0.05 0.11 -0.04 2.39 2.21 3stdA1 GLN 111 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 3stdA1 GLN 111 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 3stdA1 ARG 112 H -0.15 0.55 0.32 -0.55 8.46 8.64 3stdA1 ARG 112 HA 0.05 0.40 1.11 -0.75 4.34 5.13 3stdA1 ARG 112 HB2 -0.09 -0.13 0.12 -0.04 1.90 1.76 3stdA1 ARG 112 HB3 -0.03 0.08 0.01 -0.04 1.80 1.81 3stdA1 ARG 112 HG2 -0.02 0.08 -0.02 -0.04 1.67 1.67 3stdA1 ARG 112 HG3 -0.08 -0.08 -0.12 -0.04 1.67 1.35 3stdA1 ARG 112 HD2 -0.09 -0.08 -0.05 -0.04 3.22 2.96 3stdA1 ARG 112 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 3stdA1 TYR 113 H 0.21 0.63 0.35 -0.55 8.29 8.93 3stdA1 TYR 113 HA -0.02 0.16 1.10 -0.75 4.56 5.05 3stdA1 TYR 113 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 3stdA1 TYR 113 HB3 -0.01 -0.21 0.13 -0.04 2.98 2.84 3stdA1 TYR 113 HD2 -0.02 0.06 -0.30 -0.04 7.15 6.86 3stdA1 TYR 113 HE2 -0.02 0.07 -0.16 -0.04 6.85 6.70 3stdA1 LYS 114 H 0.10 0.50 0.30 -0.55 8.42 8.76 3stdA1 LYS 114 HA 0.03 0.09 0.46 -0.75 4.32 4.14 3stdA1 LYS 114 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 3stdA1 LYS 114 HB3 0.04 -0.12 0.15 -0.04 1.79 1.82 3stdA1 LYS 114 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.32 3stdA1 LYS 114 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 3stdA1 LYS 114 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 3stdA1 LYS 114 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 3stdA1 LYS 114 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3stdA1 LYS 114 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 3stdA1 ASP 115 H 0.08 0.08 0.05 -0.55 8.40 8.05 3stdA1 ASP 115 HA 0.03 0.25 0.58 -0.75 4.63 4.74 3stdA1 ASP 115 HB2 0.01 -0.06 0.15 -0.04 2.71 2.77 3stdA1 ASP 115 HB3 0.02 0.19 -0.03 -0.04 2.70 2.84 3stdA1 THR 116 H -0.00 0.20 0.12 -0.55 8.28 8.05 3stdA1 THR 116 HA -0.05 0.20 0.31 -0.75 4.39 4.10 3stdA1 THR 116 HB -0.03 0.08 0.12 -0.04 4.32 4.45 3stdA1 THR 116 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 3stdA1 THR 117 H -0.02 -0.02 -0.55 -0.55 8.28 7.14 3stdA1 THR 117 HA -0.04 0.17 0.51 -0.75 4.39 4.27 3stdA1 THR 117 HB -0.01 -0.14 -0.06 -0.04 4.32 4.07 3stdA1 THR 117 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 3stdA1 MET 118 H -0.08 0.36 -0.12 -0.55 8.47 8.08 3stdA1 MET 118 HA -0.39 0.02 0.25 -0.75 4.52 3.65 3stdA1 MET 118 HB2 -0.22 0.17 -0.01 -0.04 2.15 2.06 3stdA1 MET 118 HB3 -0.64 -0.03 0.12 -0.04 2.03 1.44 3stdA1 MET 118 HG2 -0.22 0.09 -0.43 -0.04 2.63 2.03 3stdA1 MET 118 HG3 -0.26 0.01 -0.11 -0.04 2.56 2.16 3stdA1 MET 118 HE3 -0.13 -0.03 -0.02 -0.04 2.10 1.88 3stdA1 LYS 119 H 0.04 -0.07 -0.22 -0.55 8.42 7.61 3stdA1 LYS 119 HA 0.06 0.28 0.78 -0.75 4.32 4.67 3stdA1 LYS 119 HB2 0.03 -0.10 -0.02 -0.04 1.87 1.74 3stdA1 LYS 119 HB3 0.03 0.01 0.01 -0.04 1.79 1.79 3stdA1 LYS 119 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 3stdA1 LYS 119 HG3 -0.01 0.16 -0.23 -0.04 1.46 1.35 3stdA1 LYS 119 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 3stdA1 LYS 119 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 3stdA1 LYS 119 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 3stdA1 LYS 119 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 3stdA1 GLU 120 H 0.15 -0.01 0.01 -0.55 8.60 8.21 3stdA1 GLU 120 HA 0.04 0.25 0.98 -0.75 4.29 4.80 3stdA1 GLU 120 HB2 0.03 0.04 -0.10 -0.04 2.09 2.01 3stdA1 GLU 120 HB3 0.04 -0.15 0.12 -0.04 1.99 1.95 3stdA1 GLU 120 HG2 -0.01 0.14 -0.37 -0.04 2.34 2.06 3stdA1 GLU 120 HG3 -0.00 0.05 0.02 -0.04 2.34 2.36 3stdA1 VAL 121 H -0.06 0.19 0.09 -0.55 8.24 7.91 3stdA1 VAL 121 HA -0.43 0.20 0.69 -0.75 4.13 3.84 3stdA1 VAL 121 HB -0.17 -0.03 0.12 -0.04 2.12 2.00 3stdA1 VAL 121 HG13 -0.28 0.01 -0.10 -0.04 0.97 0.56 3stdA1 VAL 121 HG23 -0.40 0.01 -0.06 -0.04 0.95 0.46 3stdA1 THR 122 H -0.17 0.64 0.36 -0.55 8.28 8.56 3stdA1 THR 122 HA -0.07 0.19 0.96 -0.75 4.39 4.72 3stdA1 THR 122 HB -0.04 -0.01 0.00 -0.04 4.32 4.23 3stdA1 THR 122 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 3stdA1 MET 123 H -0.16 0.36 0.25 -0.55 8.47 8.37 3stdA1 MET 123 HA -0.10 0.10 0.60 -0.75 4.52 4.37 3stdA1 MET 123 HB2 -0.07 0.09 -0.26 -0.04 2.15 1.86 3stdA1 MET 123 HB3 -0.09 -0.04 -0.04 -0.04 2.03 1.81 3stdA1 MET 123 HG2 -0.08 0.03 -0.03 -0.04 2.63 2.51 3stdA1 MET 123 HG3 -0.06 0.01 0.11 -0.04 2.56 2.58 3stdA1 MET 123 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.95 3stdA1 LYS 124 H -0.12 0.23 0.23 -0.55 8.42 8.21 3stdA1 LYS 124 HA -0.11 0.37 0.87 -0.75 4.32 4.69 3stdA1 LYS 124 HB2 -0.60 -0.08 0.06 -0.04 1.87 1.21 3stdA1 LYS 124 HB3 -0.62 0.01 0.10 -0.04 1.79 1.23 3stdA1 LYS 124 HG2 -0.25 0.11 0.08 -0.04 1.46 1.35 3stdA1 LYS 124 HG3 -0.29 -0.08 -0.45 -0.04 1.46 0.59 3stdA1 LYS 124 HD2 -0.34 0.03 -0.06 -0.04 1.69 1.28 3stdA1 LYS 124 HD3 -0.72 -0.04 -0.05 -0.04 1.68 0.83 3stdA1 LYS 124 HE2 -1.24 -0.06 -0.03 -0.04 2.99 1.63 3stdA1 LYS 124 HE3 -0.24 0.05 -0.01 -0.04 2.99 2.75 3stdA1 GLY 125 H 0.06 0.48 0.16 -0.55 8.43 8.59 3stdA1 GLY 125 HA2 0.13 0.14 0.50 -0.51 4.01 4.26 3stdA1 GLY 125 HA3 0.14 0.03 0.12 -0.51 4.01 3.79 3stdA1 HIS 126 H 0.08 0.61 0.28 -0.55 8.41 8.83 3stdA1 HIS 126 HA 0.02 0.35 1.13 -0.75 4.63 5.38 3stdA1 HIS 126 HB2 -0.05 -0.10 0.17 -0.04 3.26 3.24 3stdA1 HIS 126 HB3 -0.19 0.08 -0.06 -0.04 3.20 2.99 3stdA1 HIS 126 HD2 0.22 0.01 -0.03 -0.04 6.97 7.12 3stdA1 HIS 126 HE1 -0.06 0.14 -0.02 -0.04 7.75 7.76 3stdA1 ALA 127 H -0.23 0.66 0.26 -0.55 8.40 8.54 3stdA1 ALA 127 HA -0.58 0.16 0.86 -0.75 4.34 4.02 3stdA1 ALA 127 HB3 -0.96 0.01 0.01 -0.04 1.41 0.42 3stdA1 HIS 128 H -0.42 0.51 0.36 -0.55 8.41 8.31 3stdA1 HIS 128 HA -0.23 0.25 1.03 -0.75 4.63 4.93 3stdA1 HIS 128 HB2 -0.90 -0.06 0.28 -0.04 3.26 2.54 3stdA1 HIS 128 HB3 -0.31 0.02 0.11 -0.04 3.20 2.98 3stdA1 HIS 128 HD2 -0.22 0.02 -0.02 -0.04 6.97 6.71 3stdA1 HIS 128 HE1 -0.80 -0.11 -0.05 -0.04 7.75 6.74 3stdA1 SER 129 H -0.04 0.78 0.39 -0.55 8.46 9.05 3stdA1 SER 129 HA 0.02 0.25 1.11 -0.75 4.49 5.12 3stdA1 SER 129 HB2 -0.03 -0.05 -0.34 -0.04 3.95 3.48 3stdA1 SER 129 HB3 0.01 0.03 -0.11 -0.04 3.93 3.82 3stdA1 ALA 130 H 0.05 0.51 0.19 -0.55 8.40 8.60 3stdA1 ALA 130 HA 0.02 0.16 0.81 -0.75 4.34 4.57 3stdA1 ALA 130 HB3 0.04 0.01 0.13 -0.04 1.41 1.54 3stdA1 ASN 131 H -0.01 0.71 0.16 -0.55 8.53 8.84 3stdA1 ASN 131 HA 0.02 0.14 0.91 -0.75 4.76 5.07 3stdA1 ASN 131 HB2 -0.05 0.14 0.05 -0.04 2.88 2.98 3stdA1 ASN 131 HB3 -0.19 0.00 -0.17 -0.04 2.79 2.39 3stdA1 ASN 131 HD21 0.39 -0.01 -0.12 -0.04 7.03 7.25 3stdA1 ASN 131 HD22 0.66 0.03 -0.14 -0.04 7.74 8.24 3stdA1 LEU 132 H -0.12 0.56 0.26 -0.55 8.37 8.52 3stdA1 LEU 132 HA -0.61 0.23 0.98 -0.75 4.35 4.21 3stdA1 LEU 132 HB2 -0.29 0.02 0.07 -0.04 1.64 1.40 3stdA1 LEU 132 HB3 -0.49 -0.04 0.25 -0.04 1.64 1.32 3stdA1 LEU 132 HG -1.06 0.01 -0.02 -0.04 1.64 0.53 3stdA1 LEU 132 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.63 3stdA1 LEU 132 HD23 -1.64 0.01 -0.32 -0.04 0.89 -1.10 3stdA1 HIS 133 H -0.51 0.73 0.34 -0.55 8.41 8.43 3stdA1 HIS 133 HA -0.69 0.22 1.17 -0.75 4.63 4.57 3stdA1 HIS 133 HB2 -0.21 -0.04 0.11 -0.04 3.26 3.08 3stdA1 HIS 133 HB3 -1.09 0.07 0.06 -0.04 3.20 2.20 3stdA1 HIS 133 HD2 -0.29 -0.02 -0.65 -0.04 6.97 5.96 3stdA1 HIS 133 HE1 -1.56 0.02 -0.09 -0.04 7.75 6.08 3stdA1 TRP 134 H -0.45 0.59 0.22 -0.55 7.97 7.78 3stdA1 TRP 134 HA -0.24 0.22 1.00 -0.75 4.62 4.85 3stdA1 TRP 134 HB2 -0.33 -0.03 -0.09 -0.04 3.23 2.74 3stdA1 TRP 134 HB3 -0.18 0.03 -0.03 -0.04 3.23 3.01 3stdA1 TRP 134 HD1 -0.07 0.00 -0.06 -0.04 7.22 7.05 3stdA1 TRP 134 HE1 -0.06 -0.01 -0.09 -0.04 10.20 10.00 3stdA1 TRP 134 HE3 -0.26 -0.10 -0.35 -0.04 7.59 6.84 3stdA1 TRP 134 HZ2 -0.04 -0.00 -0.08 -0.04 7.44 7.27 3stdA1 TRP 134 HZ3 -0.09 0.07 -0.26 -0.04 7.13 6.81 3stdA1 TRP 134 HH2 -0.02 -0.02 -0.09 -0.04 7.19 7.01 3stdA1 TYR 135 H 0.19 0.69 0.44 -0.55 8.29 9.06 3stdA1 TYR 135 HA 0.07 0.21 1.13 -0.75 4.56 5.22 3stdA1 TYR 135 HB2 0.00 -0.09 0.08 -0.04 3.06 3.01 3stdA1 TYR 135 HB3 0.24 0.02 0.02 -0.04 2.98 3.22 3stdA1 TYR 135 HD2 0.09 0.07 -0.24 -0.04 7.15 7.03 3stdA1 TYR 135 HE2 0.22 -0.03 -0.11 -0.04 6.85 6.89 3stdA1 LYS 136 H 0.33 0.61 0.36 -0.55 8.42 9.16 3stdA1 LYS 136 HA 0.32 0.37 1.13 -0.75 4.32 5.38 3stdA1 LYS 136 HB2 0.08 -0.02 0.07 -0.04 1.87 1.96 3stdA1 LYS 136 HB3 0.03 0.04 0.00 -0.04 1.79 1.82 3stdA1 LYS 136 HG2 0.08 0.02 0.05 -0.04 1.46 1.57 3stdA1 LYS 136 HG3 0.11 -0.07 -0.35 -0.04 1.46 1.10 3stdA1 LYS 136 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 3stdA1 LYS 136 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 3stdA1 LYS 136 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 3stdA1 LYS 136 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.78 3stdA1 LYS 137 H -0.25 0.55 0.27 -0.55 8.42 8.43 3stdA1 LYS 137 HA -0.64 0.22 0.64 -0.75 4.32 3.79 3stdA1 LYS 137 HB2 -2.04 0.00 0.03 -0.04 1.87 -0.19 3stdA1 LYS 137 HB3 -0.62 -0.04 0.14 -0.04 1.79 1.23 3stdA1 LYS 137 HG2 -0.60 -0.15 -0.34 -0.04 1.46 0.33 3stdA1 LYS 137 HG3 -1.54 0.00 -0.40 -0.04 1.46 -0.51 3stdA1 LYS 137 HD2 -0.87 0.02 -0.06 -0.04 1.69 0.74 3stdA1 LYS 137 HD3 -0.44 0.00 -0.06 -0.04 1.68 1.14 3stdA1 LYS 137 HE2 -0.31 -0.09 -0.13 -0.04 2.99 2.42 3stdA1 LYS 137 HE3 -0.43 0.04 -0.17 -0.04 2.99 2.39 3stdA1 ILE 138 H -0.19 0.88 0.24 -0.55 8.25 8.63 3stdA1 ILE 138 HA -0.11 0.09 0.91 -0.75 4.18 4.32 3stdA1 ILE 138 HB -0.03 0.12 0.11 -0.04 1.89 2.04 3stdA1 ILE 138 HG12 -0.04 -0.00 -0.08 -0.04 1.49 1.32 3stdA1 ILE 138 HG13 -0.04 -0.05 -0.52 -0.04 1.21 0.55 3stdA1 ILE 138 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.77 3stdA1 ILE 138 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3stdA1 ASP 139 H -0.09 0.17 0.10 -0.55 8.40 8.03 3stdA1 ASP 139 HA -0.07 0.02 0.33 -0.75 4.63 4.16 3stdA1 ASP 139 HB2 -0.04 0.21 -0.07 -0.04 2.71 2.76 3stdA1 ASP 139 HB3 -0.04 0.01 0.21 -0.04 2.70 2.84 3stdA1 GLY 140 H -0.17 0.04 -0.34 -0.55 8.43 7.42 3stdA1 GLY 140 HA2 -0.19 -0.03 0.19 -0.51 4.01 3.47 3stdA1 GLY 140 HA3 -0.10 0.12 0.42 -0.51 4.01 3.94 3stdA1 VAL 141 H -0.16 0.41 -0.50 -0.55 8.24 7.43 3stdA1 VAL 141 HA -0.09 0.12 0.97 -0.75 4.13 4.38 3stdA1 VAL 141 HB -0.03 0.09 0.05 -0.04 2.12 2.19 3stdA1 VAL 141 HG13 0.04 0.06 -0.06 -0.04 0.97 0.97 3stdA1 VAL 141 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 3stdA1 TRP 142 H 0.10 0.10 0.10 -0.55 7.97 7.72 3stdA1 TRP 142 HA 0.03 0.07 0.50 -0.75 4.62 4.46 3stdA1 TRP 142 HB2 -0.06 -0.01 -0.06 -0.04 3.23 3.06 3stdA1 TRP 142 HB3 -0.02 0.03 -0.14 -0.04 3.23 3.06 3stdA1 TRP 142 HD1 -0.11 0.00 0.03 -0.04 7.22 7.10 3stdA1 TRP 142 HE1 -0.09 -0.09 -0.03 -0.04 10.20 9.94 3stdA1 TRP 142 HE3 0.08 0.05 -0.42 -0.04 7.59 7.26 3stdA1 TRP 142 HZ2 -0.04 -0.00 -0.07 -0.04 7.44 7.28 3stdA1 TRP 142 HZ3 0.07 0.11 -0.47 -0.04 7.13 6.79 3stdA1 TRP 142 HH2 0.01 0.04 -0.37 -0.04 7.19 6.84 3stdA1 LYS 143 H 0.33 0.55 0.38 -0.55 8.42 9.13 3stdA1 LYS 143 HA 0.25 0.31 0.90 -0.75 4.32 5.03 3stdA1 LYS 143 HB2 0.12 -0.05 0.09 -0.04 1.87 1.99 3stdA1 LYS 143 HB3 0.15 0.01 -0.21 -0.04 1.79 1.69 3stdA1 LYS 143 HG2 0.06 0.06 -0.34 -0.04 1.46 1.21 3stdA1 LYS 143 HG3 0.05 -0.10 -0.10 -0.04 1.46 1.27 3stdA1 LYS 143 HD2 0.11 0.11 -0.46 -0.04 1.69 1.41 3stdA1 LYS 143 HD3 0.14 0.12 -0.05 -0.04 1.68 1.84 3stdA1 LYS 143 HE2 0.05 -0.07 -0.13 -0.04 2.99 2.79 3stdA1 LYS 143 HE3 0.04 -0.08 -0.09 -0.04 2.99 2.82 3stdA1 PHE 144 H 0.36 0.90 0.37 -0.55 8.34 9.41 3stdA1 PHE 144 HA 0.07 0.04 0.67 -0.75 4.62 4.64 3stdA1 PHE 144 HB2 0.16 0.04 0.05 -0.04 3.15 3.36 3stdA1 PHE 144 HB3 0.09 -0.01 0.12 -0.04 3.06 3.22 3stdA1 PHE 144 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 3stdA1 PHE 144 HE2 -0.91 -0.04 -0.11 -0.04 7.38 6.28 3stdA1 PHE 144 HZ -1.49 -0.03 -0.13 -0.04 7.32 5.63 3stdA1 ALA 145 H -0.44 0.67 0.51 -0.55 8.40 8.59 3stdA1 ALA 145 HA -0.06 0.19 1.04 -0.75 4.34 4.75 3stdA1 ALA 145 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 3stdA1 GLY 146 H -0.94 0.19 0.12 -0.55 8.43 7.26 3stdA1 GLY 146 HA2 -0.19 0.01 0.31 -0.51 4.01 3.63 3stdA1 GLY 146 HA3 0.00 0.15 0.87 -0.51 4.01 4.52 3stdA1 LEU 147 H 0.12 0.47 0.42 -0.55 8.37 8.84 3stdA1 LEU 147 HA -0.25 0.25 0.89 -0.75 4.35 4.49 3stdA1 LEU 147 HB2 -0.17 -0.01 0.04 -0.04 1.64 1.46 3stdA1 LEU 147 HB3 -0.42 0.02 -0.23 -0.04 1.64 0.97 3stdA1 LEU 147 HG 0.29 0.02 -0.22 -0.04 1.64 1.68 3stdA1 LEU 147 HD13 0.35 0.00 -0.12 -0.04 0.93 1.13 3stdA1 LEU 147 HD23 0.18 -0.02 0.01 -0.04 0.89 1.02 3stdA1 LYS 148 H -0.09 0.57 0.24 -0.55 8.42 8.58 3stdA1 LYS 148 HA 0.23 0.37 0.98 -0.75 4.32 5.15 3stdA1 LYS 148 HB2 0.21 -0.03 0.01 -0.04 1.87 2.01 3stdA1 LYS 148 HB3 -0.20 -0.04 0.27 -0.04 1.79 1.77 3stdA1 LYS 148 HG2 0.09 0.05 -0.05 -0.04 1.46 1.51 3stdA1 LYS 148 HG3 0.20 0.00 0.12 -0.04 1.46 1.74 3stdA1 LYS 148 HD2 0.28 -0.02 0.01 -0.04 1.69 1.91 3stdA1 LYS 148 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 3stdA1 LYS 148 HE2 0.15 -0.04 -0.00 -0.04 2.99 3.06 3stdA1 LYS 148 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.07 3stdA1 PRO 149 HA 0.12 0.04 0.64 -0.51 4.44 4.74 3stdA1 PRO 149 HB2 0.13 -0.02 -0.02 -0.04 2.28 2.33 3stdA1 PRO 149 HB3 0.14 0.01 0.00 -0.04 2.02 2.13 3stdA1 PRO 149 HG2 0.25 0.05 -0.02 -0.04 2.03 2.28 3stdA1 PRO 149 HG3 0.30 0.02 -0.07 -0.04 2.03 2.24 3stdA1 PRO 149 HD2 0.37 0.14 0.26 -0.04 3.68 4.40 3stdA1 PRO 149 HD3 0.35 0.16 -0.15 -0.04 3.65 3.96 3stdA1 ASP 150 H 0.08 0.13 -0.07 -0.55 8.40 7.99 3stdA1 ASP 150 HA 0.12 0.14 0.66 -0.75 4.63 4.80 3stdA1 ASP 150 HB2 0.08 0.07 -0.01 -0.04 2.71 2.81 3stdA1 ASP 150 HB3 0.07 0.08 0.30 -0.04 2.70 3.10 3stdA1 ILE 151 H 0.11 0.17 -0.10 -0.55 8.25 7.89 3stdA1 ILE 151 HA 0.01 0.13 0.64 -0.75 4.18 4.20 3stdA1 ILE 151 HB 0.15 0.04 0.05 -0.04 1.89 2.09 3stdA1 ILE 151 HG12 -0.12 -0.01 -0.18 -0.04 1.49 1.14 3stdA1 ILE 151 HG13 0.02 -0.11 -0.13 -0.04 1.21 0.95 3stdA1 ILE 151 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 3stdA1 ILE 151 HD13 -0.10 0.02 -0.10 -0.04 0.88 0.65 3stdA1 ARG 152 H 0.08 0.49 0.46 -0.55 8.46 8.93 3stdA1 ARG 152 HA 0.17 0.09 0.59 -0.75 4.34 4.44 3stdA1 ARG 152 HB2 0.27 0.04 0.18 -0.04 1.90 2.35 3stdA1 ARG 152 HB3 0.38 -0.03 0.00 -0.04 1.80 2.12 3stdA1 ARG 152 HG2 0.16 -0.03 0.02 -0.04 1.67 1.77 3stdA1 ARG 152 HG3 0.14 -0.00 0.03 -0.04 1.67 1.79 3stdA1 ARG 152 HD2 0.10 0.03 -0.12 -0.04 3.22 3.20 3stdA1 ARG 152 HD3 0.10 -0.02 0.08 -0.04 3.22 3.34 3stdA1 TRP 153 H 0.04 0.30 0.23 -0.55 7.97 7.99 3stdA1 TRP 153 HA 0.11 0.12 0.42 -0.75 4.62 4.51 3stdA1 TRP 153 HB2 0.05 -0.01 0.13 -0.04 3.23 3.36 3stdA1 TRP 153 HB3 0.04 0.18 -0.05 -0.04 3.23 3.35 3stdA1 TRP 153 HD1 0.01 -0.04 -0.17 -0.04 7.22 6.97 3stdA1 TRP 153 HE1 -0.15 0.00 -0.04 -0.04 10.20 9.97 3stdA1 TRP 153 HE3 0.01 0.16 -0.24 -0.04 7.59 7.49 3stdA1 TRP 153 HZ2 -0.45 -0.00 -0.05 -0.04 7.44 6.90 3stdA1 TRP 153 HZ3 -0.07 -0.03 -0.12 -0.04 7.13 6.87 3stdA1 TRP 153 HH2 -0.24 -0.01 -0.05 -0.04 7.19 6.85 3stdA1 GLY 154 H 0.39 0.24 0.18 -0.55 8.43 8.69 3stdA1 GLY 154 HA2 -0.13 0.36 1.10 -0.51 4.01 4.83 3stdA1 GLY 154 HA3 0.15 -0.09 0.26 -0.51 4.01 3.82 3stdA1 GLU 155 H -0.00 0.60 0.36 -0.55 8.60 9.01 3stdA1 GLU 155 HA 0.12 0.15 0.80 -0.75 4.29 4.61 3stdA1 GLU 155 HB2 0.15 0.05 0.10 -0.04 2.09 2.36 3stdA1 GLU 155 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 3stdA1 GLU 155 HG2 -1.02 -0.03 -0.00 -0.04 2.34 1.24 3stdA1 GLU 155 HG3 -0.14 0.03 0.10 -0.04 2.34 2.29 3stdA1 PHE 156 H -0.32 0.16 0.16 -0.55 8.34 7.78 3stdA1 PHE 156 HA -0.01 0.07 0.34 -0.75 4.62 4.26 3stdA1 PHE 156 HB2 -0.22 0.07 -0.11 -0.04 3.15 2.85 3stdA1 PHE 156 HB3 -0.10 0.05 0.11 -0.04 3.06 3.08 3stdA1 PHE 156 HD2 -0.45 0.00 -0.11 -0.04 7.28 6.68 3stdA1 PHE 156 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 3stdA1 PHE 156 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 3stdA1 ASP 157 H 0.16 0.61 0.26 -0.55 8.40 8.88 3stdA1 ASP 157 HA 0.09 0.21 0.99 -0.75 4.63 5.17 3stdA1 ASP 157 HB2 0.01 0.09 0.28 -0.04 2.71 3.05 3stdA1 ASP 157 HB3 0.01 -0.07 0.17 -0.04 2.70 2.76 3stdA1 PHE 158 H 0.22 0.28 -0.24 -0.55 8.34 8.05 3stdA1 PHE 158 HA -0.06 0.09 0.30 -0.75 4.62 4.19 3stdA1 PHE 158 HB2 0.01 -0.04 -0.23 -0.04 3.15 2.85 3stdA1 PHE 158 HB3 0.05 0.00 -0.08 -0.04 3.06 2.99 3stdA1 PHE 158 HD2 -0.06 0.07 -0.21 -0.04 7.28 7.04 3stdA1 PHE 158 HE2 -0.19 0.05 -0.11 -0.04 7.38 7.10 3stdA1 PHE 158 HZ -0.09 0.02 -0.10 -0.04 7.32 7.11 3stdA1 ASP 159 H 0.08 0.10 -0.23 -0.55 8.40 7.80 3stdA1 ASP 159 HA -0.11 0.10 0.31 -0.75 4.63 4.17 3stdA1 ASP 159 HB2 0.02 0.07 0.03 -0.04 2.71 2.79 3stdA1 ASP 159 HB3 0.10 0.01 0.05 -0.04 2.70 2.81 3stdA1 ARG 160 H -0.10 0.29 -0.47 -0.55 8.46 7.62 3stdA1 ARG 160 HA -0.08 0.15 0.65 -0.75 4.34 4.30 3stdA1 ARG 160 HB2 -0.07 0.13 0.06 -0.04 1.90 1.98 3stdA1 ARG 160 HB3 -0.06 -0.01 0.03 -0.04 1.80 1.72 3stdA1 ARG 160 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.60 3stdA1 ARG 160 HG3 -0.02 -0.09 -0.12 -0.04 1.67 1.40 3stdA1 ARG 160 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 3stdA1 ARG 160 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 3stdA1 ILE 161 H -0.32 0.30 -0.15 -0.55 8.25 7.53 3stdA1 ILE 161 HA -0.28 0.01 0.29 -0.75 4.18 3.46 3stdA1 ILE 161 HB -0.85 0.12 0.10 -0.04 1.89 1.23 3stdA1 ILE 161 HG12 -0.21 0.12 -0.07 -0.04 1.49 1.29 3stdA1 ILE 161 HG13 -0.18 0.02 -0.06 -0.04 1.21 0.95 3stdA1 ILE 161 HG23 -1.12 0.00 -0.20 -0.04 0.93 -0.43 3stdA1 ILE 161 HD13 -0.13 -0.04 -0.31 -0.04 0.88 0.36 3stdA1 PHE 162 H -0.22 0.21 -0.29 -0.55 8.34 7.48 3stdA1 PHE 162 HA -0.01 0.27 0.91 -0.75 4.62 5.03 3stdA1 PHE 162 HB2 0.13 0.04 0.04 -0.04 3.15 3.32 3stdA1 PHE 162 HB3 0.13 -0.10 0.15 -0.04 3.06 3.19 3stdA1 PHE 162 HD2 -0.06 0.08 -0.01 -0.04 7.28 7.24 3stdA1 PHE 162 HE2 0.06 0.06 -0.16 -0.04 7.38 7.30 3stdA1 PHE 162 HZ 0.25 0.02 -0.15 -0.04 7.32 7.40 3stdA1 GLU 163 H -0.02 0.48 -0.34 -0.55 8.60 8.17 3stdA1 GLU 163 HA 0.00 0.10 0.38 -0.75 4.29 4.02 3stdA1 GLU 163 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 3stdA1 GLU 163 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 3stdA1 GLU 163 HG2 -0.03 0.01 0.08 -0.04 2.34 2.36 3stdA1 GLU 163 HG3 -0.05 0.17 0.15 -0.04 2.34 2.56 3stdA1 ASP 164 H 0.05 0.18 -0.05 -0.55 8.40 8.03 3stdA1 ASP 164 HA 0.02 0.08 0.42 -0.75 4.63 4.40 3stdA1 ASP 164 HB2 0.07 0.07 0.14 -0.04 2.71 2.95 3stdA1 ASP 164 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.67 3stdA1 GLY 165 H 0.18 0.18 -0.15 -0.55 8.43 8.10 3stdA1 GLY 165 HA2 0.23 -0.05 0.30 -0.51 4.01 3.99 3stdA1 GLY 165 HA3 0.23 0.17 0.23 -0.51 4.01 4.13 3stdA1 ARG 166 H 0.14 0.64 -0.19 -0.55 8.46 8.50 3stdA1 ARG 166 HA 0.09 -0.01 0.36 -0.75 4.34 4.02 3stdA1 ARG 166 HB2 -0.01 0.13 0.12 -0.04 1.90 2.10 3stdA1 ARG 166 HB3 -0.11 -0.00 -0.06 -0.04 1.80 1.59 3stdA1 ARG 166 HG2 -0.54 -0.05 -0.05 -0.04 1.67 1.00 3stdA1 ARG 166 HG3 0.06 0.02 0.01 -0.04 1.67 1.72 3stdA1 ARG 166 HD2 -0.62 -0.06 -0.06 -0.04 3.22 2.44 3stdA1 ARG 166 HD3 -0.11 0.01 -0.12 -0.04 3.22 2.96 3stdA1 GLU 167 H 0.03 0.41 -0.18 -0.55 8.60 8.31 3stdA1 GLU 167 HA -0.01 0.03 0.45 -0.75 4.29 4.01 3stdA1 GLU 167 HB2 -0.01 0.11 0.23 -0.04 2.09 2.38 3stdA1 GLU 167 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 3stdA1 GLU 167 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.27 3stdA1 GLU 167 HG3 -0.01 0.14 0.12 -0.04 2.34 2.55 3stdA1 THR 168 H -0.03 0.63 -0.05 -0.55 8.28 8.28 3stdA1 THR 168 HA -0.15 0.03 0.41 -0.75 4.39 3.92 3stdA1 THR 168 HB -0.33 0.02 0.12 -0.04 4.32 4.09 3stdA1 THR 168 HG23 -0.79 -0.02 -0.13 -0.04 1.22 0.24 3stdA1 PHE 169 H 0.11 0.67 -0.01 -0.55 8.34 8.55 3stdA1 PHE 169 HA 0.15 0.13 0.72 -0.75 4.62 4.88 3stdA1 PHE 169 HB2 0.16 0.09 0.02 -0.04 3.15 3.38 3stdA1 PHE 169 HB3 0.28 -0.07 0.04 -0.04 3.06 3.26 3stdA1 PHE 169 HD2 0.06 0.07 -0.00 -0.04 7.28 7.37 3stdA1 PHE 169 HE2 -0.03 -0.06 -0.06 -0.04 7.38 7.18 3stdA1 PHE 169 HZ -0.07 -0.01 -0.00 -0.04 7.32 7.20 3stdA1 GLY 170 H 0.14 0.41 -0.31 -0.55 8.43 8.12 3stdA1 GLY 170 HA2 0.16 0.14 0.68 -0.51 4.01 4.48 3stdA1 GLY 170 HA3 0.10 0.03 0.21 -0.51 4.01 3.84