============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 15 1.040 11.720 2.675 68.839 -99.200 -91.000 TRP6 15 1.020 11.204 4.511 67.449 -99.200 -91.000 TYR 32 0.840 30.407 20.965 73.371 -99.200 -91.000 HIS 37 0.900 10.065 20.331 77.294 -99.200 -91.000 HIS 42 0.900 2.713 12.294 81.258 -99.200 -91.000 TYR 59 0.840 5.736 17.974 64.843 -99.200 -91.000 HIS 60 0.900 11.082 15.275 65.326 -99.200 -91.000 TRP 66 1.040 13.202 17.987 59.940 -99.200 -91.000 TRP6 66 1.020 13.479 18.512 62.222 -99.200 -91.000 TYR 71 0.840 14.105 15.256 69.986 -99.200 -91.000 PHE 73 1.000 21.118 7.176 72.042 -99.200 -91.000 TYR 82 0.840 11.411 3.815 74.152 -99.200 -91.000 TRP 87 1.040 25.521 5.458 71.306 -99.200 -91.000 TRP6 87 1.020 25.650 7.040 73.047 -99.200 -91.000 HIS 93 0.900 20.552 17.786 69.081 -99.200 -91.000 TRP 98 1.040 24.937 24.752 69.884 -99.200 -91.000 TRP6 98 1.020 26.761 24.495 71.357 -99.200 -91.000 PHE 107 1.000 15.067 13.395 80.558 -99.200 -91.000 TYR 111 0.840 9.117 15.464 81.866 -99.200 -91.000 TYR 141 0.840 28.979 13.290 79.580 -99.200 -91.000 HIS 146 0.900 15.840 22.499 72.542 -99.200 -91.000 TYR 160 0.840 18.002 25.385 82.396 -99.200 -91.000 TRP 166 1.040 22.042 15.678 85.987 -99.200 -91.000 TRP6 166 1.020 21.209 14.965 83.892 -99.200 -91.000 HIS 168 0.900 30.411 14.415 82.881 -99.200 -91.000 TYR 169 0.840 24.196 23.110 83.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r90C1 GLU 1 HA -0.01 -0.13 0.20 -0.75 4.29 3.60 2r90C1 GLU 1 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 2r90C1 GLU 1 HB3 -0.02 0.05 0.08 -0.04 1.99 2.06 2r90C1 GLU 1 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.28 2r90C1 GLU 1 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.18 2r90C1 ASP 2 H -0.01 0.04 0.07 -0.55 8.40 7.95 2r90C1 ASP 2 HA -0.01 -0.06 0.21 -0.75 4.63 4.01 2r90C1 ASP 2 HB2 -0.02 -0.04 -0.67 -0.04 2.71 1.95 2r90C1 ASP 2 HB3 -0.02 0.09 0.29 -0.04 2.70 3.01 2r90C1 PRO 3 HA -0.02 0.12 -0.19 -0.51 4.44 3.84 2r90C1 PRO 3 HB2 -0.01 0.00 0.16 -0.04 2.28 2.39 2r90C1 PRO 3 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 2r90C1 PRO 3 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 2r90C1 PRO 3 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2r90C1 PRO 3 HD2 -0.01 0.11 -0.29 -0.04 3.68 3.45 2r90C1 PRO 3 HD3 -0.01 0.02 0.06 -0.04 3.65 3.68 2r90C1 PRO 4 HA -0.04 0.02 0.23 -0.51 4.44 4.13 2r90C1 PRO 4 HB2 -0.06 -0.02 0.18 -0.04 2.28 2.33 2r90C1 PRO 4 HB3 -0.08 -0.09 -0.03 -0.04 2.02 1.78 2r90C1 PRO 4 HG2 -0.06 0.11 0.00 -0.04 2.03 2.05 2r90C1 PRO 4 HG3 -0.05 -0.02 0.10 -0.04 2.03 2.02 2r90C1 PRO 4 HD2 -0.03 0.37 -0.55 -0.04 3.68 3.43 2r90C1 PRO 4 HD3 -0.03 0.32 -0.93 -0.04 3.65 2.97 2r90C1 ALA 5 H -0.02 0.16 0.02 -0.55 8.40 8.02 2r90C1 ALA 5 HA -0.02 -0.15 0.07 -0.75 4.34 3.50 2r90C1 ALA 5 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2r90C1 CYS 6 H -0.02 0.11 0.40 -0.55 8.50 8.44 2r90C1 CYS 6 HA -0.02 0.13 0.64 -0.75 4.58 4.57 2r90C1 CYS 6 HB2 -0.02 -0.07 0.04 -0.04 2.97 2.87 2r90C1 CYS 6 HB3 -0.05 0.07 -0.07 -0.04 2.97 2.88 2r90C1 GLY 7 H 0.01 -0.01 0.10 -0.55 8.43 7.98 2r90C1 GLY 7 HA2 0.06 -0.05 0.43 -0.51 4.01 3.94 2r90C1 GLY 7 HA3 0.04 0.06 0.34 -0.51 4.01 3.95 2r90C1 SER 8 H 0.01 0.09 0.25 -0.55 8.46 8.26 2r90C1 SER 8 HA -0.00 0.12 0.42 -0.75 4.49 4.27 2r90C1 SER 8 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.01 2r90C1 SER 8 HB3 -0.01 0.13 -0.15 -0.04 3.93 3.85 2r90C1 ILE 9 H 0.02 0.04 0.14 -0.55 8.25 7.91 2r90C1 ILE 9 HA -0.08 0.13 0.67 -0.75 4.18 4.16 2r90C1 ILE 9 HB 0.10 -0.01 0.02 -0.04 1.89 1.97 2r90C1 ILE 9 HG12 -0.05 0.04 -0.05 -0.04 1.49 1.39 2r90C1 ILE 9 HG13 0.02 -0.30 0.08 -0.04 1.21 0.97 2r90C1 ILE 9 HG23 0.14 0.01 -0.25 -0.04 0.93 0.78 2r90C1 ILE 9 HD13 0.19 0.03 -0.03 -0.04 0.88 1.02 2r90C1 VAL 10 H -0.22 0.76 0.41 -0.55 8.24 8.64 2r90C1 VAL 10 HA -0.01 0.15 0.62 -0.75 4.13 4.14 2r90C1 VAL 10 HB -0.44 -0.09 0.15 -0.04 2.12 1.71 2r90C1 VAL 10 HG13 0.25 0.03 -0.12 -0.04 0.97 1.10 2r90C1 VAL 10 HG23 -0.37 0.01 0.00 -0.04 0.95 0.55 2r90C1 PRO 11 HA 0.15 0.10 0.48 -0.51 4.44 4.66 2r90C1 PRO 11 HB2 0.04 -0.15 0.06 -0.04 2.28 2.18 2r90C1 PRO 11 HB3 0.05 0.10 0.12 -0.04 2.02 2.25 2r90C1 PRO 11 HG2 0.04 0.08 0.08 -0.04 2.03 2.19 2r90C1 PRO 11 HG3 0.06 0.12 0.09 -0.04 2.03 2.26 2r90C1 PRO 11 HD2 0.08 0.04 0.24 -0.04 3.68 3.99 2r90C1 PRO 11 HD3 0.05 0.39 0.35 -0.04 3.65 4.40 2r90C1 ARG 12 H 0.13 0.22 0.20 -0.55 8.46 8.46 2r90C1 ARG 12 HA 0.22 0.21 0.38 -0.75 4.34 4.39 2r90C1 ARG 12 HB2 -0.13 -0.02 0.02 -0.04 1.90 1.73 2r90C1 ARG 12 HB3 -0.22 0.06 0.08 -0.04 1.80 1.68 2r90C1 ARG 12 HG2 0.18 0.20 0.02 -0.04 1.67 2.03 2r90C1 ARG 12 HG3 0.06 -0.13 0.12 -0.04 1.67 1.68 2r90C1 ARG 12 HD2 0.02 0.12 0.01 -0.04 3.22 3.33 2r90C1 ARG 12 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2r90C1 ARG 13 H -0.10 -0.06 -0.83 -0.55 8.46 6.92 2r90C1 ARG 13 HA -0.31 0.16 0.69 -0.75 4.34 4.12 2r90C1 ARG 13 HB2 -0.10 -0.02 -0.01 -0.04 1.90 1.74 2r90C1 ARG 13 HB3 -0.05 0.02 -0.05 -0.04 1.80 1.68 2r90C1 ARG 13 HG2 -0.07 0.01 0.04 -0.04 1.67 1.62 2r90C1 ARG 13 HG3 -0.12 0.05 0.04 -0.04 1.67 1.61 2r90C1 ARG 13 HD2 -0.06 0.02 -0.02 -0.04 3.22 3.12 2r90C1 ARG 13 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.11 2r90C1 GLU 14 H 0.02 0.60 -0.02 -0.55 8.60 8.66 2r90C1 GLU 14 HA 0.03 0.16 0.70 -0.75 4.29 4.43 2r90C1 GLU 14 HB2 0.07 -0.03 0.11 -0.04 2.09 2.20 2r90C1 GLU 14 HB3 0.18 0.01 0.04 -0.04 1.99 2.18 2r90C1 GLU 14 HG2 0.11 -0.01 0.06 -0.04 2.34 2.47 2r90C1 GLU 14 HG3 0.06 0.02 0.11 -0.04 2.34 2.49 2r90C1 TRP 15 H -0.16 0.19 -0.25 -0.55 7.97 7.20 2r90C1 TRP 15 HA 0.07 0.20 0.87 -0.75 4.62 5.01 2r90C1 TRP 15 HB2 0.07 0.06 0.17 -0.04 3.23 3.48 2r90C1 TRP 15 HB3 0.24 -0.08 -0.05 -0.04 3.23 3.31 2r90C1 TRP 15 HD1 0.15 -0.01 -0.25 -0.04 7.22 7.07 2r90C1 TRP 15 HE1 0.09 -0.00 -0.25 -0.04 10.20 9.99 2r90C1 TRP 15 HE3 0.00 0.08 -0.19 -0.04 7.59 7.44 2r90C1 TRP 15 HZ2 0.02 0.23 0.12 -0.04 7.44 7.77 2r90C1 TRP 15 HZ3 -0.01 0.02 -0.26 -0.04 7.13 6.84 2r90C1 TRP 15 HH2 0.01 -0.07 0.02 -0.04 7.19 7.10 2r90C1 ARG 16 H -0.28 0.01 -0.37 -0.55 8.46 7.27 2r90C1 ARG 16 HA -0.27 0.05 0.29 -0.75 4.34 3.65 2r90C1 ARG 16 HB2 -0.00 0.22 -0.33 -0.04 1.90 1.75 2r90C1 ARG 16 HB3 -0.08 -0.03 0.18 -0.04 1.80 1.83 2r90C1 ARG 16 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2r90C1 ARG 16 HG3 -0.07 0.05 -0.07 -0.04 1.67 1.54 2r90C1 ARG 16 HD2 0.02 -0.02 -0.43 -0.04 3.22 2.76 2r90C1 ARG 16 HD3 0.04 0.01 -0.25 -0.04 3.22 2.97 2r90C1 ALA 17 H -1.16 0.72 0.17 -0.55 8.40 7.58 2r90C1 ALA 17 HA -0.67 -0.03 0.40 -0.75 4.34 3.29 2r90C1 ALA 17 HB3 -0.94 -0.03 0.09 -0.04 1.41 0.50 2r90C1 LEU 18 H -0.09 0.02 0.16 -0.55 8.37 7.91 2r90C1 LEU 18 HA -0.07 0.07 0.51 -0.75 4.35 4.10 2r90C1 LEU 18 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.55 2r90C1 LEU 18 HB3 -0.01 0.03 0.06 -0.04 1.64 1.69 2r90C1 LEU 18 HG -0.01 0.03 0.06 -0.04 1.64 1.68 2r90C1 LEU 18 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.89 2r90C1 LEU 18 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2r90C1 ALA 19 H -0.04 0.07 0.11 -0.55 8.40 7.99 2r90C1 ALA 19 HA -0.05 0.01 0.39 -0.75 4.34 3.94 2r90C1 ALA 19 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2r90C1 SER 20 H -0.02 0.05 0.19 -0.55 8.46 8.14 2r90C1 SER 20 HA 0.02 0.19 0.69 -0.75 4.49 4.65 2r90C1 SER 20 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 2r90C1 SER 20 HB3 0.00 -0.03 0.17 -0.04 3.93 4.02 2r90C1 GLU 21 H 0.02 0.74 0.36 -0.55 8.60 9.18 2r90C1 GLU 21 HA 0.01 0.19 0.88 -0.75 4.29 4.61 2r90C1 GLU 21 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 2r90C1 GLU 21 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 2r90C1 GLU 21 HG2 0.01 0.02 -0.12 -0.04 2.34 2.20 2r90C1 GLU 21 HG3 0.02 0.09 -0.15 -0.04 2.34 2.26 2r90C1 CYS 22 H 0.01 0.05 -0.02 -0.55 8.50 7.99 2r90C1 CYS 22 HA -0.02 0.04 0.55 -0.75 4.58 4.40 2r90C1 CYS 22 HB2 -0.01 0.03 -0.03 -0.04 2.97 2.92 2r90C1 CYS 22 HB3 -0.03 0.03 0.02 -0.04 2.97 2.95 2r90C1 ARG 23 H -0.02 -0.00 0.20 -0.55 8.46 8.09 2r90C1 ARG 23 HA -0.00 0.20 0.73 -0.75 4.34 4.51 2r90C1 ARG 23 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.81 2r90C1 ARG 23 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.85 2r90C1 ARG 23 HG2 -0.00 0.12 -0.89 -0.04 1.67 0.86 2r90C1 ARG 23 HG3 -0.00 -0.01 -0.14 -0.04 1.67 1.48 2r90C1 ARG 23 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.09 2r90C1 ARG 23 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2r90C1 GLU 24 H -0.02 -0.00 0.16 -0.55 8.60 8.19 2r90C1 GLU 24 HA -0.01 0.16 0.80 -0.75 4.29 4.49 2r90C1 GLU 24 HB2 -0.04 -0.07 0.16 -0.04 2.09 2.10 2r90C1 GLU 24 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 2r90C1 GLU 24 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2r90C1 GLU 24 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 2r90C1 ARG 25 H 0.00 0.15 0.21 -0.55 8.46 8.26 2r90C1 ARG 25 HA 0.02 0.11 1.53 -0.75 4.34 5.25 2r90C1 ARG 25 HB2 0.02 -0.09 0.11 -0.04 1.90 1.90 2r90C1 ARG 25 HB3 0.03 0.23 0.05 -0.04 1.80 2.08 2r90C1 ARG 25 HG2 0.03 0.06 -0.18 -0.04 1.67 1.54 2r90C1 ARG 25 HG3 0.01 -0.06 -0.51 -0.04 1.67 1.07 2r90C1 ARG 25 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.08 2r90C1 ARG 25 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2r90C1 LEU 26 H 0.05 0.39 0.12 -0.55 8.37 8.39 2r90C1 LEU 26 HA 0.06 0.10 0.45 -0.75 4.35 4.21 2r90C1 LEU 26 HB2 0.11 0.04 -0.09 -0.04 1.64 1.65 2r90C1 LEU 26 HB3 0.11 0.03 -0.06 -0.04 1.64 1.68 2r90C1 LEU 26 HG 0.07 -0.11 -0.56 -0.04 1.64 1.00 2r90C1 LEU 26 HD13 0.15 0.02 -0.22 -0.04 0.93 0.85 2r90C1 LEU 26 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 2r90C1 THR 27 H 0.06 0.20 0.16 -0.55 8.28 8.15 2r90C1 THR 27 HA 0.04 0.15 0.87 -0.75 4.39 4.69 2r90C1 THR 27 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 2r90C1 THR 27 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 2r90C1 ARG 28 H 0.04 0.12 0.11 -0.55 8.46 8.17 2r90C1 ARG 28 HA 0.05 0.07 0.73 -0.75 4.34 4.43 2r90C1 ARG 28 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 2r90C1 ARG 28 HB3 -0.00 0.19 0.10 -0.04 1.80 2.05 2r90C1 ARG 28 HG2 0.06 0.03 0.02 -0.04 1.67 1.73 2r90C1 ARG 28 HG3 0.07 -0.02 -0.18 -0.04 1.67 1.50 2r90C1 ARG 28 HD2 0.08 -0.07 -0.12 -0.04 3.22 3.07 2r90C1 ARG 28 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 2r90C1 PRO 29 HA 0.01 0.18 0.33 -0.51 4.44 4.46 2r90C1 PRO 29 HB2 0.01 -0.10 -0.12 -0.04 2.28 2.04 2r90C1 PRO 29 HB3 -0.01 0.10 -0.37 -0.04 2.02 1.71 2r90C1 PRO 29 HG2 -0.00 -0.07 0.02 -0.04 2.03 1.94 2r90C1 PRO 29 HG3 -0.01 0.13 -0.05 -0.04 2.03 2.06 2r90C1 PRO 29 HD2 0.01 -0.01 0.28 -0.04 3.68 3.93 2r90C1 PRO 29 HD3 0.00 0.14 0.07 -0.04 3.65 3.83 2r90C1 VAL 30 H 0.07 0.73 0.33 -0.55 8.24 8.82 2r90C1 VAL 30 HA 0.10 0.10 0.55 -0.75 4.13 4.12 2r90C1 VAL 30 HB 0.16 0.04 0.14 -0.04 2.12 2.42 2r90C1 VAL 30 HG13 0.20 -0.04 -0.24 -0.04 0.97 0.85 2r90C1 VAL 30 HG23 0.15 0.02 -0.07 -0.04 0.95 1.00 2r90C1 ARG 31 H 0.08 0.20 0.26 -0.55 8.46 8.44 2r90C1 ARG 31 HA -0.03 0.04 0.74 -0.75 4.34 4.34 2r90C1 ARG 31 HB2 -0.09 0.03 0.11 -0.04 1.90 1.90 2r90C1 ARG 31 HB3 -0.17 0.05 0.19 -0.04 1.80 1.83 2r90C1 ARG 31 HG2 -1.14 -0.01 -0.19 -0.04 1.67 0.29 2r90C1 ARG 31 HG3 -0.27 -0.01 0.07 -0.04 1.67 1.42 2r90C1 ARG 31 HD2 -0.18 0.02 0.01 -0.04 3.22 3.03 2r90C1 ARG 31 HD3 -0.41 -0.01 -0.02 -0.04 3.22 2.74 2r90C1 TYR 32 H 0.28 0.30 0.20 -0.55 8.29 8.52 2r90C1 TYR 32 HA 0.24 0.23 1.37 -0.75 4.56 5.64 2r90C1 TYR 32 HB2 0.33 0.03 0.05 -0.04 3.06 3.43 2r90C1 TYR 32 HB3 0.25 0.02 0.01 -0.04 2.98 3.22 2r90C1 TYR 32 HD2 0.21 0.21 0.06 -0.04 7.15 7.58 2r90C1 TYR 32 HE2 0.14 -0.00 -0.02 -0.04 6.85 6.93 2r90C1 VAL 33 H 0.35 0.76 0.33 -0.55 8.24 9.14 2r90C1 VAL 33 HA 0.21 0.16 1.02 -0.75 4.13 4.77 2r90C1 VAL 33 HB 0.32 0.02 0.02 -0.04 2.12 2.44 2r90C1 VAL 33 HG13 0.18 -0.04 -0.23 -0.04 0.97 0.83 2r90C1 VAL 33 HG23 0.06 -0.01 -0.25 -0.04 0.95 0.71 2r90C1 VAL 34 H 0.13 0.75 0.33 -0.55 8.24 8.91 2r90C1 VAL 34 HA 0.10 0.34 1.09 -0.75 4.13 4.92 2r90C1 VAL 34 HB 0.18 -0.09 -0.03 -0.04 2.12 2.15 2r90C1 VAL 34 HG13 0.07 -0.00 -0.43 -0.04 0.97 0.57 2r90C1 VAL 34 HG23 0.10 0.01 -0.27 -0.04 0.95 0.74 2r90C1 VAL 35 H 0.12 0.58 0.32 -0.55 8.24 8.71 2r90C1 VAL 35 HA 0.16 0.29 0.83 -0.75 4.13 4.65 2r90C1 VAL 35 HB 0.06 -0.06 0.22 -0.04 2.12 2.30 2r90C1 VAL 35 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.98 2r90C1 VAL 35 HG23 0.22 0.02 -0.04 -0.04 0.95 1.11 2r90C1 SER 36 H 0.11 0.55 0.46 -0.55 8.46 9.03 2r90C1 SER 36 HA 0.13 0.02 0.90 -0.75 4.49 4.79 2r90C1 SER 36 HB2 0.13 0.04 0.09 -0.04 3.95 4.17 2r90C1 SER 36 HB3 -0.30 0.06 0.00 -0.04 3.93 3.64 2r90C1 HIS 37 H 0.36 0.28 0.28 -0.55 8.41 8.79 2r90C1 HIS 37 HA 0.18 0.19 0.94 -0.75 4.63 5.18 2r90C1 HIS 37 HB2 0.27 0.08 0.19 -0.04 3.26 3.76 2r90C1 HIS 37 HB3 0.16 0.17 -0.03 -0.04 3.20 3.46 2r90C1 HIS 37 HD2 0.16 0.05 0.03 -0.04 6.97 7.17 2r90C1 HIS 37 HE1 0.02 -0.02 -0.11 -0.04 7.75 7.60 2r90C1 THR 38 H 0.07 0.46 0.41 -0.55 8.28 8.66 2r90C1 THR 38 HA 0.13 0.20 0.64 -0.75 4.39 4.60 2r90C1 THR 38 HB 0.05 0.06 0.11 -0.04 4.32 4.49 2r90C1 THR 38 HG23 -0.12 0.04 -0.14 -0.04 1.22 0.97 2r90C1 ALA 39 H -0.51 0.39 -0.04 -0.55 8.40 7.69 2r90C1 ALA 39 HA -0.58 -0.11 0.27 -0.75 4.34 3.17 2r90C1 ALA 39 HB3 -0.13 0.05 0.04 -0.04 1.41 1.33 2r90C1 GLY 40 H -0.11 -0.13 -0.64 -0.55 8.43 7.01 2r90C1 GLY 40 HA2 -0.06 0.24 0.70 -0.51 4.01 4.39 2r90C1 GLY 40 HA3 -0.04 0.05 0.19 -0.51 4.01 3.70 2r90C1 SER 41 H -0.04 0.15 0.10 -0.55 8.46 8.12 2r90C1 SER 41 HA 0.05 0.05 0.58 -0.75 4.49 4.41 2r90C1 SER 41 HB2 -0.07 0.08 0.10 -0.04 3.95 4.02 2r90C1 SER 41 HB3 -0.03 0.02 0.11 -0.04 3.93 3.99 2r90C1 HIS 42 H 0.35 0.08 0.19 -0.55 8.41 8.48 2r90C1 HIS 42 HA -0.04 0.30 0.60 -0.75 4.63 4.74 2r90C1 HIS 42 HB2 0.04 -0.02 0.18 -0.04 3.26 3.43 2r90C1 HIS 42 HB3 -0.09 -0.05 0.19 -0.04 3.20 3.20 2r90C1 HIS 42 HD2 0.04 0.00 -0.10 -0.04 6.97 6.87 2r90C1 HIS 42 HE1 -0.03 0.04 0.03 -0.04 7.75 7.74 2r90C1 CYS 43 H 0.06 0.26 0.31 -0.55 8.50 8.59 2r90C1 CYS 43 HA -0.13 0.17 0.69 -0.75 4.58 4.55 2r90C1 CYS 43 HB2 -0.05 -0.15 -0.20 -0.04 2.97 2.52 2r90C1 CYS 43 HB3 -0.09 0.21 -0.24 -0.04 2.97 2.82 2r90C1 ASP 44 H -0.02 0.07 0.16 -0.55 8.40 8.07 2r90C1 ASP 44 HA 0.06 0.06 0.59 -0.75 4.63 4.58 2r90C1 ASP 44 HB2 0.05 0.11 0.05 -0.04 2.71 2.89 2r90C1 ASP 44 HB3 0.09 0.03 -0.15 -0.04 2.70 2.63 2r90C1 THR 45 H 0.01 -0.04 0.22 -0.55 8.28 7.92 2r90C1 THR 45 HA 0.03 0.40 0.92 -0.75 4.39 4.98 2r90C1 THR 45 HB 0.02 0.14 0.19 -0.04 4.32 4.62 2r90C1 THR 45 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 2r90C1 PRO 46 HA 0.14 0.04 0.44 -0.51 4.44 4.55 2r90C1 PRO 46 HB2 0.07 0.09 -0.01 -0.04 2.28 2.38 2r90C1 PRO 46 HB3 0.08 0.08 0.08 -0.04 2.02 2.23 2r90C1 PRO 46 HG2 0.04 0.13 0.07 -0.04 2.03 2.22 2r90C1 PRO 46 HG3 0.05 0.10 0.03 -0.04 2.03 2.16 2r90C1 PRO 46 HD2 0.04 0.13 0.21 -0.04 3.68 4.01 2r90C1 PRO 46 HD3 0.04 0.23 0.27 -0.04 3.65 4.15 2r90C1 ALA 47 H 0.04 -0.01 -0.44 -0.55 8.40 7.45 2r90C1 ALA 47 HA 0.06 0.26 0.65 -0.75 4.34 4.56 2r90C1 ALA 47 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 2r90C1 SER 48 H 0.01 -0.02 -0.02 -0.55 8.46 7.89 2r90C1 SER 48 HA -0.02 0.17 0.43 -0.75 4.49 4.33 2r90C1 SER 48 HB2 -0.05 0.11 0.14 -0.04 3.95 4.12 2r90C1 SER 48 HB3 -0.02 0.05 0.16 -0.04 3.93 4.09 2r90C1 CYS 49 H -0.00 0.41 -0.28 -0.55 8.50 8.08 2r90C1 CYS 49 HA -0.14 0.05 0.46 -0.75 4.58 4.20 2r90C1 CYS 49 HB2 0.04 0.07 0.04 -0.04 2.97 3.07 2r90C1 CYS 49 HB3 -0.36 0.05 -0.12 -0.04 2.97 2.50 2r90C1 ALA 50 H 0.03 0.37 -0.21 -0.55 8.40 8.05 2r90C1 ALA 50 HA -0.07 -0.01 0.28 -0.75 4.34 3.79 2r90C1 ALA 50 HB3 0.22 0.06 0.12 -0.04 1.41 1.77 2r90C1 GLN 51 H -0.01 0.18 -0.82 -0.55 8.47 7.28 2r90C1 GLN 51 HA 0.05 0.09 0.43 -0.75 4.36 4.17 2r90C1 GLN 51 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 2r90C1 GLN 51 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 2r90C1 GLN 51 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 2r90C1 GLN 51 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 2r90C1 GLN 51 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2r90C1 GLN 51 HE22 0.03 0.01 -0.03 -0.04 7.69 7.67 2r90C1 GLN 52 H -0.08 0.41 0.12 -0.55 8.47 8.37 2r90C1 GLN 52 HA -0.07 -0.04 0.38 -0.75 4.36 3.88 2r90C1 GLN 52 HB2 -0.15 0.00 0.24 -0.04 2.15 2.20 2r90C1 GLN 52 HB3 -0.15 -0.06 -0.01 -0.04 2.02 1.76 2r90C1 GLN 52 HG2 -0.08 0.04 0.01 -0.04 2.40 2.33 2r90C1 GLN 52 HG3 -0.08 0.06 -0.14 -0.04 2.39 2.18 2r90C1 GLN 52 HE21 -0.04 -0.05 0.03 -0.04 6.97 6.86 2r90C1 GLN 52 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.59 2r90C1 ALA 53 H -0.33 0.72 -0.22 -0.55 8.40 8.02 2r90C1 ALA 53 HA -0.40 -0.08 0.35 -0.75 4.34 3.45 2r90C1 ALA 53 HB3 -1.09 0.02 -0.02 -0.04 1.41 0.28 2r90C1 GLN 54 H 0.08 0.56 -0.25 -0.55 8.47 8.32 2r90C1 GLN 54 HA 0.43 -0.01 0.48 -0.75 4.36 4.51 2r90C1 GLN 54 HB2 0.11 0.04 0.17 -0.04 2.15 2.44 2r90C1 GLN 54 HB3 0.14 -0.10 0.05 -0.04 2.02 2.07 2r90C1 GLN 54 HG2 0.30 0.03 0.03 -0.04 2.40 2.72 2r90C1 GLN 54 HG3 0.36 0.36 0.22 -0.04 2.39 3.30 2r90C1 GLN 54 HE21 0.05 -0.09 -0.01 -0.04 6.97 6.87 2r90C1 GLN 54 HE22 0.06 -0.01 0.02 -0.04 7.69 7.72 2r90C1 ASN 55 H 0.02 0.59 -0.02 -0.55 8.53 8.58 2r90C1 ASN 55 HA 0.04 0.02 0.44 -0.75 4.76 4.50 2r90C1 ASN 55 HB2 -0.02 0.06 0.20 -0.04 2.88 3.08 2r90C1 ASN 55 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.69 2r90C1 ASN 55 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.92 2r90C1 ASN 55 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.61 2r90C1 VAL 56 H -0.03 0.69 -0.00 -0.55 8.24 8.35 2r90C1 VAL 56 HA 0.08 0.00 0.40 -0.75 4.13 3.86 2r90C1 VAL 56 HB -0.09 0.10 0.14 -0.04 2.12 2.23 2r90C1 VAL 56 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 2r90C1 VAL 56 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 2r90C1 GLN 57 H 0.03 0.52 -0.10 -0.55 8.47 8.38 2r90C1 GLN 57 HA -0.03 -0.12 0.38 -0.75 4.36 3.84 2r90C1 GLN 57 HB2 0.25 0.04 0.18 -0.04 2.15 2.57 2r90C1 GLN 57 HB3 0.23 0.18 0.15 -0.04 2.02 2.54 2r90C1 GLN 57 HG2 0.13 -0.02 -0.10 -0.04 2.40 2.37 2r90C1 GLN 57 HG3 0.18 -0.22 0.09 -0.04 2.39 2.40 2r90C1 GLN 57 HE21 -0.02 0.06 0.12 -0.04 6.97 7.09 2r90C1 GLN 57 HE22 0.13 -0.08 0.02 -0.04 7.69 7.73 2r90C1 SER 58 H 0.10 0.60 -0.31 -0.55 8.46 8.30 2r90C1 SER 58 HA 0.09 0.00 0.42 -0.75 4.49 4.24 2r90C1 SER 58 HB2 0.07 0.19 0.17 -0.04 3.95 4.35 2r90C1 SER 58 HB3 0.08 0.11 0.15 -0.04 3.93 4.23 2r90C1 TYR 59 H 0.20 0.52 -0.13 -0.55 8.29 8.32 2r90C1 TYR 59 HA 0.00 0.00 0.49 -0.75 4.56 4.30 2r90C1 TYR 59 HB2 0.03 0.01 0.15 -0.04 3.06 3.20 2r90C1 TYR 59 HB3 0.10 0.21 0.28 -0.04 2.98 3.53 2r90C1 TYR 59 HD2 0.03 -0.04 0.07 -0.04 7.15 7.18 2r90C1 TYR 59 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.76 2r90C1 HIS 60 H 0.19 0.43 0.02 -0.55 8.41 8.51 2r90C1 HIS 60 HA -0.62 0.02 0.41 -0.75 4.63 3.68 2r90C1 HIS 60 HB2 0.09 0.04 0.05 -0.04 3.26 3.41 2r90C1 HIS 60 HB3 0.25 0.08 -0.09 -0.04 3.20 3.40 2r90C1 HIS 60 HD2 -0.35 -0.03 0.02 -0.04 6.97 6.57 2r90C1 HIS 60 HE1 -0.37 0.00 0.07 -0.04 7.75 7.41 2r90C1 VAL 61 H 0.14 0.67 -0.12 -0.55 8.24 8.37 2r90C1 VAL 61 HA 0.14 0.05 0.85 -0.75 4.13 4.42 2r90C1 VAL 61 HB 0.11 0.18 0.01 -0.04 2.12 2.38 2r90C1 VAL 61 HG13 0.16 0.01 -0.20 -0.04 0.97 0.90 2r90C1 VAL 61 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 2r90C1 ARG 62 H 0.07 0.58 -0.00 -0.55 8.46 8.56 2r90C1 ARG 62 HA 0.04 0.18 0.82 -0.75 4.34 4.62 2r90C1 ARG 62 HB2 0.06 0.33 0.23 -0.04 1.90 2.48 2r90C1 ARG 62 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 2r90C1 ARG 62 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 2r90C1 ARG 62 HG3 0.05 -0.05 -0.04 -0.04 1.67 1.59 2r90C1 ARG 62 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 2r90C1 ARG 62 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 2r90C1 ASN 63 H 0.04 0.42 0.07 -0.55 8.53 8.52 2r90C1 ASN 63 HA 0.02 0.18 0.91 -0.75 4.76 5.12 2r90C1 ASN 63 HB2 0.21 0.08 0.24 -0.04 2.88 3.37 2r90C1 ASN 63 HB3 0.10 -0.04 0.06 -0.04 2.79 2.86 2r90C1 ASN 63 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 2r90C1 ASN 63 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 2r90C1 LEU 64 H -0.27 0.38 0.13 -0.55 8.37 8.07 2r90C1 LEU 64 HA -0.25 0.08 0.48 -0.75 4.35 3.90 2r90C1 LEU 64 HB2 -1.32 0.15 0.07 -0.04 1.64 0.50 2r90C1 LEU 64 HB3 -1.01 -0.04 0.14 -0.04 1.64 0.68 2r90C1 LEU 64 HG -0.92 0.10 0.05 -0.04 1.64 0.83 2r90C1 LEU 64 HD13 -1.70 -0.02 0.02 -0.04 0.93 -0.82 2r90C1 LEU 64 HD23 -0.37 -0.04 -0.08 -0.04 0.89 0.37 2r90C1 GLY 65 H -0.06 -0.04 -1.00 -0.55 8.43 6.78 2r90C1 GLY 65 HA2 0.05 0.42 0.26 -0.51 4.01 4.22 2r90C1 GLY 65 HA3 0.05 -0.05 0.21 -0.51 4.01 3.71 2r90C1 TRP 66 H 0.16 0.50 0.01 -0.55 7.97 8.10 2r90C1 TRP 66 HA -0.02 0.10 0.63 -0.75 4.62 4.58 2r90C1 TRP 66 HB2 -0.01 0.05 -0.20 -0.04 3.23 3.03 2r90C1 TRP 66 HB3 -0.02 -0.04 -0.02 -0.04 3.23 3.11 2r90C1 TRP 66 HD1 -0.05 0.18 -0.20 -0.04 7.22 7.11 2r90C1 TRP 66 HE1 -0.08 -0.02 -0.00 -0.04 10.20 10.06 2r90C1 TRP 66 HE3 -0.22 -0.05 0.04 -0.04 7.59 7.32 2r90C1 TRP 66 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.23 2r90C1 TRP 66 HZ3 -0.58 -0.06 0.10 -0.04 7.13 6.55 2r90C1 TRP 66 HH2 -0.22 -0.04 -0.02 -0.04 7.19 6.86 2r90C1 CYS 67 H 0.06 0.14 0.09 -0.55 8.50 8.25 2r90C1 CYS 67 HA 0.08 0.17 0.35 -0.75 4.58 4.42 2r90C1 CYS 67 HB2 0.02 -0.20 -0.21 -0.04 2.97 2.54 2r90C1 CYS 67 HB3 0.01 0.09 -0.01 -0.04 2.97 3.02 2r90C1 ASP 68 H 0.19 0.18 -0.58 -0.55 8.40 7.64 2r90C1 ASP 68 HA 0.12 0.07 0.18 -0.75 4.63 4.25 2r90C1 ASP 68 HB2 0.05 0.13 0.32 -0.04 2.71 3.17 2r90C1 ASP 68 HB3 0.05 0.04 -0.20 -0.04 2.70 2.55 2r90C1 VAL 69 H 0.16 0.13 0.08 -0.55 8.24 8.06 2r90C1 VAL 69 HA 0.18 -0.03 0.39 -0.75 4.13 3.92 2r90C1 VAL 69 HB 0.16 0.03 0.16 -0.04 2.12 2.43 2r90C1 VAL 69 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 2r90C1 VAL 69 HG23 -0.10 -0.03 -0.02 -0.04 0.95 0.77 2r90C1 GLY 70 H 0.81 0.04 0.19 -0.55 8.43 8.93 2r90C1 GLY 70 HA2 -0.02 0.12 0.42 -0.51 4.01 4.02 2r90C1 GLY 70 HA3 0.02 0.18 0.40 -0.51 4.01 4.10 2r90C1 TYR 71 H -0.01 -0.01 -0.14 -0.55 8.29 7.59 2r90C1 TYR 71 HA 0.01 0.09 0.64 -0.75 4.56 4.55 2r90C1 TYR 71 HB2 -0.02 -0.02 -0.07 -0.04 3.06 2.91 2r90C1 TYR 71 HB3 -0.04 0.27 0.14 -0.04 2.98 3.31 2r90C1 TYR 71 HD2 0.02 0.01 -0.11 -0.04 7.15 7.03 2r90C1 TYR 71 HE2 0.09 0.01 -0.06 -0.04 6.85 6.85 2r90C1 ASN 72 H -0.02 0.36 0.32 -0.55 8.53 8.65 2r90C1 ASN 72 HA -0.23 0.01 0.63 -0.75 4.76 4.42 2r90C1 ASN 72 HB2 -0.06 -0.11 0.02 -0.04 2.88 2.69 2r90C1 ASN 72 HB3 -0.41 0.13 -0.08 -0.04 2.79 2.39 2r90C1 ASN 72 HD21 0.02 0.17 0.04 -0.04 7.03 7.22 2r90C1 ASN 72 HD22 -0.12 0.43 -0.07 -0.04 7.74 7.94 2r90C1 PHE 73 H 0.02 0.39 0.16 -0.55 8.34 8.35 2r90C1 PHE 73 HA -0.12 0.24 0.74 -0.75 4.62 4.73 2r90C1 PHE 73 HB2 -0.22 -0.06 -0.10 -0.04 3.15 2.73 2r90C1 PHE 73 HB3 -0.20 -0.01 -0.02 -0.04 3.06 2.79 2r90C1 PHE 73 HD2 -0.35 -0.02 -0.27 -0.04 7.28 6.60 2r90C1 PHE 73 HE2 -1.07 0.03 -0.19 -0.04 7.38 6.11 2r90C1 PHE 73 HZ -2.13 -0.03 -0.09 -0.04 7.32 5.03 2r90C1 LEU 74 H 0.06 0.43 0.27 -0.55 8.37 8.58 2r90C1 LEU 74 HA -0.15 0.27 1.02 -0.75 4.35 4.74 2r90C1 LEU 74 HB2 -0.17 -0.04 0.05 -0.04 1.64 1.45 2r90C1 LEU 74 HB3 -0.20 0.02 0.04 -0.04 1.64 1.46 2r90C1 LEU 74 HG -0.17 0.10 -0.18 -0.04 1.64 1.35 2r90C1 LEU 74 HD13 -0.15 -0.01 -0.27 -0.04 0.93 0.46 2r90C1 LEU 74 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 2r90C1 ILE 75 H -0.23 0.45 0.29 -0.55 8.25 8.21 2r90C1 ILE 75 HA -0.10 0.30 0.95 -0.75 4.18 4.57 2r90C1 ILE 75 HB -0.91 -0.09 -0.01 -0.04 1.89 0.85 2r90C1 ILE 75 HG12 -0.47 0.08 -0.15 -0.04 1.49 0.91 2r90C1 ILE 75 HG13 -0.26 0.04 -0.26 -0.04 1.21 0.69 2r90C1 ILE 75 HG23 -0.32 0.03 -0.09 -0.04 0.93 0.51 2r90C1 ILE 75 HD13 -0.42 -0.01 -0.28 -0.04 0.88 0.12 2r90C1 GLY 76 H 0.00 0.40 0.29 -0.55 8.43 8.58 2r90C1 GLY 76 HA2 0.03 0.22 1.05 -0.51 4.01 4.80 2r90C1 GLY 76 HA3 0.07 -0.00 0.36 -0.51 4.01 3.93 2r90C1 GLU 77 H 0.11 0.38 0.34 -0.55 8.60 8.88 2r90C1 GLU 77 HA 0.12 0.04 0.53 -0.75 4.29 4.23 2r90C1 GLU 77 HB2 0.13 0.25 0.21 -0.04 2.09 2.65 2r90C1 GLU 77 HB3 0.16 -0.02 0.19 -0.04 1.99 2.28 2r90C1 GLU 77 HG2 0.28 -0.07 0.11 -0.04 2.34 2.62 2r90C1 GLU 77 HG3 0.27 -0.09 0.18 -0.04 2.34 2.67 2r90C1 ASP 78 H 0.08 -0.07 -0.53 -0.55 8.40 7.33 2r90C1 ASP 78 HA 0.05 0.34 0.42 -0.75 4.63 4.69 2r90C1 ASP 78 HB2 0.06 0.06 -0.28 -0.04 2.71 2.51 2r90C1 ASP 78 HB3 0.07 -0.13 -0.53 -0.04 2.70 2.07 2r90C1 GLY 79 H 0.05 0.38 -0.40 -0.55 8.43 7.91 2r90C1 GLY 79 HA2 0.01 0.01 -0.02 -0.51 4.01 3.50 2r90C1 GLY 79 HA3 0.01 0.17 0.58 -0.51 4.01 4.26 2r90C1 LEU 80 H 0.04 -0.09 -0.10 -0.55 8.37 7.67 2r90C1 LEU 80 HA -0.09 0.33 1.02 -0.75 4.35 4.86 2r90C1 LEU 80 HB2 -0.06 -0.13 -0.11 -0.04 1.64 1.29 2r90C1 LEU 80 HB3 -0.30 0.09 -0.01 -0.04 1.64 1.38 2r90C1 LEU 80 HG -0.00 -0.03 -0.41 -0.04 1.64 1.16 2r90C1 LEU 80 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2r90C1 LEU 80 HD23 -0.05 0.11 -0.14 -0.04 0.89 0.76 2r90C1 VAL 81 H -0.18 0.30 0.21 -0.55 8.24 8.03 2r90C1 VAL 81 HA -0.08 0.24 0.86 -0.75 4.13 4.40 2r90C1 VAL 81 HB -0.12 0.02 0.12 -0.04 2.12 2.10 2r90C1 VAL 81 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.62 2r90C1 VAL 81 HG23 -0.14 0.02 -0.18 -0.04 0.95 0.61 2r90C1 TYR 82 H 0.09 0.82 0.37 -0.55 8.29 9.02 2r90C1 TYR 82 HA -0.06 0.17 1.05 -0.75 4.56 4.97 2r90C1 TYR 82 HB2 -0.36 -0.06 0.09 -0.04 3.06 2.69 2r90C1 TYR 82 HB3 -0.76 0.14 -0.09 -0.04 2.98 2.22 2r90C1 TYR 82 HD2 -0.49 0.14 -0.16 -0.04 7.15 6.60 2r90C1 TYR 82 HE2 -0.05 -0.02 -0.15 -0.04 6.85 6.58 2r90C1 GLU 83 H 0.18 0.68 0.20 -0.55 8.60 9.12 2r90C1 GLU 83 HA -0.01 -0.02 0.47 -0.75 4.29 3.97 2r90C1 GLU 83 HB2 0.18 0.06 0.08 -0.04 2.09 2.37 2r90C1 GLU 83 HB3 0.30 -0.13 0.20 -0.04 1.99 2.31 2r90C1 GLU 83 HG2 -0.06 0.18 -0.05 -0.04 2.34 2.37 2r90C1 GLU 83 HG3 0.02 -0.03 0.03 -0.04 2.34 2.33 2r90C1 GLY 84 H -0.46 0.35 0.26 -0.55 8.43 8.03 2r90C1 GLY 84 HA2 0.13 0.12 0.74 -0.51 4.01 4.50 2r90C1 GLY 84 HA3 -0.08 0.03 0.11 -0.51 4.01 3.56 2r90C1 ARG 85 H -0.14 0.42 0.30 -0.55 8.46 8.48 2r90C1 ARG 85 HA -0.05 0.08 0.57 -0.75 4.34 4.19 2r90C1 ARG 85 HB2 -0.08 0.02 -0.06 -0.04 1.90 1.74 2r90C1 ARG 85 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.74 2r90C1 ARG 85 HG2 0.01 -0.11 -0.12 -0.04 1.67 1.41 2r90C1 ARG 85 HG3 0.00 0.18 -0.14 -0.04 1.67 1.66 2r90C1 ARG 85 HD2 -0.02 -0.08 -0.21 -0.04 3.22 2.87 2r90C1 ARG 85 HD3 -0.03 -0.01 -0.21 -0.04 3.22 2.93 2r90C1 GLY 86 H -0.55 0.05 -0.43 -0.55 8.43 6.96 2r90C1 GLY 86 HA2 -0.92 -0.02 0.30 -0.51 4.01 2.86 2r90C1 GLY 86 HA3 -0.21 0.01 0.30 -0.51 4.01 3.61 2r90C1 TRP 87 H 0.09 0.09 0.12 -0.55 7.97 7.72 2r90C1 TRP 87 HA 0.15 0.10 0.39 -0.75 4.62 4.50 2r90C1 TRP 87 HB2 0.09 0.01 0.04 -0.04 3.23 3.32 2r90C1 TRP 87 HB3 0.09 0.07 -0.01 -0.04 3.23 3.34 2r90C1 TRP 87 HD1 0.16 0.01 0.02 -0.04 7.22 7.37 2r90C1 TRP 87 HE1 0.10 -0.02 -0.06 -0.04 10.20 10.18 2r90C1 TRP 87 HE3 0.12 0.08 -0.07 -0.04 7.59 7.68 2r90C1 TRP 87 HZ2 -0.30 0.03 -0.06 -0.04 7.44 7.08 2r90C1 TRP 87 HZ3 -0.06 0.03 -0.11 -0.04 7.13 6.94 2r90C1 TRP 87 HH2 -0.28 0.08 -0.06 -0.04 7.19 6.89 2r90C1 ASN 88 H 0.15 0.02 -0.11 -0.55 8.53 8.05 2r90C1 ASN 88 HA 0.14 0.29 0.93 -0.75 4.76 5.36 2r90C1 ASN 88 HB2 0.08 0.00 -0.03 -0.04 2.88 2.90 2r90C1 ASN 88 HB3 0.08 0.06 0.05 -0.04 2.79 2.94 2r90C1 ASN 88 HD21 0.15 0.01 -0.04 -0.04 7.03 7.10 2r90C1 ASN 88 HD22 0.11 0.02 -0.02 -0.04 7.74 7.81 2r90C1 ILE 89 H 0.03 0.24 -0.07 -0.55 8.25 7.90 2r90C1 ILE 89 HA 0.02 0.23 1.00 -0.75 4.18 4.68 2r90C1 ILE 89 HB -0.01 0.14 0.12 -0.04 1.89 2.10 2r90C1 ILE 89 HG12 0.00 0.00 -0.18 -0.04 1.49 1.27 2r90C1 ILE 89 HG13 0.01 0.12 -0.22 -0.04 1.21 1.08 2r90C1 ILE 89 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.60 2r90C1 ILE 89 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.57 2r90C1 LYS 90 H 0.01 0.47 0.18 -0.55 8.42 8.53 2r90C1 LYS 90 HA 0.05 0.03 0.37 -0.75 4.32 4.01 2r90C1 LYS 90 HB2 0.01 0.01 -0.19 -0.04 1.87 1.66 2r90C1 LYS 90 HB3 -0.02 -0.06 -0.06 -0.04 1.79 1.61 2r90C1 LYS 90 HG2 -0.06 0.08 -0.25 -0.04 1.46 1.19 2r90C1 LYS 90 HG3 -0.01 0.08 -0.30 -0.04 1.46 1.19 2r90C1 LYS 90 HD2 -0.02 0.02 -0.15 -0.04 1.69 1.50 2r90C1 LYS 90 HD3 -0.02 -0.06 -0.15 -0.04 1.68 1.40 2r90C1 LYS 90 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.76 2r90C1 LYS 90 HE3 -0.07 -0.02 -0.10 -0.04 2.99 2.77 2r90C1 GLY 91 H 0.09 0.11 0.17 -0.55 8.43 8.25 2r90C1 GLY 91 HA2 -0.02 0.15 0.50 -0.51 4.01 4.13 2r90C1 GLY 91 HA3 0.13 -0.03 0.37 -0.51 4.01 3.97 2r90C1 ALA 92 H -0.10 0.73 0.17 -0.55 8.40 8.66 2r90C1 ALA 92 HA -0.31 0.06 0.70 -0.75 4.34 4.04 2r90C1 ALA 92 HB3 -0.83 0.01 0.08 -0.04 1.41 0.63 2r90C1 HIS 93 H -0.46 -0.01 0.00 -0.55 8.41 7.40 2r90C1 HIS 93 HA -0.06 0.19 0.79 -0.75 4.63 4.80 2r90C1 HIS 93 HB2 0.04 -0.01 -0.07 -0.04 3.26 3.18 2r90C1 HIS 93 HB3 -0.10 0.06 -0.40 -0.04 3.20 2.71 2r90C1 HIS 93 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 2r90C1 HIS 93 HE1 0.15 0.07 -0.43 -0.04 7.75 7.50 2r90C1 ALA 94 H -0.42 -0.03 0.05 -0.55 8.40 7.46 2r90C1 ALA 94 HA 0.18 0.24 0.68 -0.75 4.34 4.68 2r90C1 ALA 94 HB3 0.13 0.03 -0.11 -0.04 1.41 1.41 2r90C1 GLY 95 H -0.04 0.00 -0.01 -0.55 8.43 7.83 2r90C1 GLY 95 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 2r90C1 GLY 95 HA3 0.10 0.27 0.73 -0.51 4.01 4.61 2r90C1 PRO 96 HA -0.07 0.09 0.37 -0.51 4.44 4.32 2r90C1 PRO 96 HB2 -0.04 0.05 0.03 -0.04 2.28 2.27 2r90C1 PRO 96 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 2r90C1 PRO 96 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 2r90C1 PRO 96 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2r90C1 PRO 96 HD2 0.02 0.15 0.20 -0.04 3.68 4.01 2r90C1 PRO 96 HD3 0.01 0.09 0.22 -0.04 3.65 3.93 2r90C1 THR 97 H -0.06 0.07 -0.30 -0.55 8.28 7.45 2r90C1 THR 97 HA -0.25 0.18 0.62 -0.75 4.39 4.19 2r90C1 THR 97 HB -0.81 0.06 -0.05 -0.04 4.32 3.48 2r90C1 THR 97 HG23 -0.42 0.01 -0.00 -0.04 1.22 0.76 2r90C1 TRP 98 H 0.00 0.11 -0.19 -0.55 7.97 7.35 2r90C1 TRP 98 HA -0.05 0.17 0.56 -0.75 4.62 4.55 2r90C1 TRP 98 HB2 -0.06 0.00 -0.11 -0.04 3.23 3.02 2r90C1 TRP 98 HB3 0.00 -0.03 -0.16 -0.04 3.23 3.00 2r90C1 TRP 98 HD1 -0.02 0.17 0.06 -0.04 7.22 7.38 2r90C1 TRP 98 HE1 -0.04 0.04 0.02 -0.04 10.20 10.18 2r90C1 TRP 98 HE3 -0.19 -0.03 -0.14 -0.04 7.59 7.19 2r90C1 TRP 98 HZ2 -0.09 0.01 -0.03 -0.04 7.44 7.29 2r90C1 TRP 98 HZ3 -1.20 0.01 -0.08 -0.04 7.13 5.82 2r90C1 TRP 98 HH2 -0.27 0.02 -0.06 -0.04 7.19 6.84 2r90C1 ASN 99 H -0.01 0.52 -0.13 -0.55 8.53 8.36 2r90C1 ASN 99 HA -0.14 -0.08 0.24 -0.75 4.76 4.03 2r90C1 ASN 99 HB2 -0.09 0.09 0.00 -0.04 2.88 2.84 2r90C1 ASN 99 HB3 -0.11 0.20 -0.03 -0.04 2.79 2.80 2r90C1 ASN 99 HD21 -0.18 -0.24 -0.03 -0.04 7.03 6.54 2r90C1 ASN 99 HD22 -0.15 0.13 -0.15 -0.04 7.74 7.53 2r90C1 PRO 100 HA 0.01 0.02 0.31 -0.51 4.44 4.28 2r90C1 PRO 100 HB2 -0.05 0.07 -0.08 -0.04 2.28 2.17 2r90C1 PRO 100 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 2r90C1 PRO 100 HG2 -0.08 0.15 0.05 -0.04 2.03 2.10 2r90C1 PRO 100 HG3 -0.06 -0.06 0.02 -0.04 2.03 1.90 2r90C1 PRO 100 HD2 -0.10 0.21 -0.75 -0.04 3.68 3.00 2r90C1 PRO 100 HD3 -0.07 -0.01 -0.13 -0.04 3.65 3.39 2r90C1 ILE 101 H 0.05 0.34 -0.45 -0.55 8.25 7.65 2r90C1 ILE 101 HA 0.13 0.22 1.10 -0.75 4.18 4.87 2r90C1 ILE 101 HB 0.30 -0.12 0.28 -0.04 1.89 2.31 2r90C1 ILE 101 HG12 -0.17 0.13 0.05 -0.04 1.49 1.45 2r90C1 ILE 101 HG13 0.06 0.20 -0.02 -0.04 1.21 1.41 2r90C1 ILE 101 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 2r90C1 ILE 101 HD13 -0.42 -0.04 -0.03 -0.04 0.88 0.35 2r90C1 SER 102 H 0.22 0.48 0.00 -0.55 8.46 8.61 2r90C1 SER 102 HA 0.32 0.12 0.72 -0.75 4.49 4.89 2r90C1 SER 102 HB2 0.41 -0.05 -0.26 -0.04 3.95 4.01 2r90C1 SER 102 HB3 0.50 0.03 -0.43 -0.04 3.93 3.99 2r90C1 ILE 103 H 0.24 0.64 0.39 -0.55 8.25 8.97 2r90C1 ILE 103 HA 0.14 0.17 0.87 -0.75 4.18 4.62 2r90C1 ILE 103 HB 0.19 0.07 0.10 -0.04 1.89 2.21 2r90C1 ILE 103 HG12 0.14 -0.02 -0.06 -0.04 1.49 1.52 2r90C1 ILE 103 HG13 0.20 0.11 -0.16 -0.04 1.21 1.32 2r90C1 ILE 103 HG23 0.06 -0.07 -0.29 -0.04 0.93 0.59 2r90C1 ILE 103 HD13 0.46 0.02 -0.10 -0.04 0.88 1.22 2r90C1 GLY 104 H -0.19 0.14 0.13 -0.55 8.43 7.97 2r90C1 GLY 104 HA2 -0.29 0.38 1.08 -0.51 4.01 4.67 2r90C1 GLY 104 HA3 -1.10 -0.02 0.33 -0.51 4.01 2.70 2r90C1 ILE 105 H 0.02 0.36 0.09 -0.55 8.25 8.16 2r90C1 ILE 105 HA 0.03 0.11 0.83 -0.75 4.18 4.39 2r90C1 ILE 105 HB -0.04 -0.04 -0.09 -0.04 1.89 1.69 2r90C1 ILE 105 HG12 0.13 -0.05 -0.38 -0.04 1.49 1.16 2r90C1 ILE 105 HG13 0.11 0.02 -0.15 -0.04 1.21 1.14 2r90C1 ILE 105 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 2r90C1 ILE 105 HD13 0.18 0.06 -0.16 -0.04 0.88 0.92 2r90C1 SER 106 H -0.13 0.48 0.22 -0.55 8.46 8.48 2r90C1 SER 106 HA 0.07 0.25 0.96 -0.75 4.49 5.02 2r90C1 SER 106 HB2 -0.39 0.02 -0.21 -0.04 3.95 3.33 2r90C1 SER 106 HB3 -1.02 0.04 -0.03 -0.04 3.93 2.87 2r90C1 PHE 107 H 0.45 0.63 0.32 -0.55 8.34 9.19 2r90C1 PHE 107 HA 0.02 0.02 0.64 -0.75 4.62 4.54 2r90C1 PHE 107 HB2 0.14 0.04 0.22 -0.04 3.15 3.51 2r90C1 PHE 107 HB3 0.13 -0.01 -0.11 -0.04 3.06 3.02 2r90C1 PHE 107 HD2 -0.07 0.03 -0.05 -0.04 7.28 7.15 2r90C1 PHE 107 HE2 0.07 -0.00 -0.21 -0.04 7.38 7.20 2r90C1 PHE 107 HZ 0.24 0.04 -0.11 -0.04 7.32 7.46 2r90C1 MET 108 H 0.04 0.67 0.32 -0.55 8.47 8.95 2r90C1 MET 108 HA 0.01 -0.01 0.67 -0.75 4.52 4.44 2r90C1 MET 108 HB2 -0.03 0.00 0.36 -0.04 2.15 2.44 2r90C1 MET 108 HB3 -0.05 0.03 0.10 -0.04 2.03 2.06 2r90C1 MET 108 HG2 -0.14 0.01 -0.03 -0.04 2.63 2.42 2r90C1 MET 108 HG3 -0.15 0.04 0.03 -0.04 2.56 2.44 2r90C1 MET 108 HE3 -0.24 0.02 -0.15 -0.04 2.10 1.69 2r90C1 GLY 109 H 0.03 0.10 0.33 -0.55 8.43 8.35 2r90C1 GLY 109 HA2 -0.10 0.23 -0.04 -0.51 4.01 3.59 2r90C1 GLY 109 HA3 -0.28 0.08 0.35 -0.51 4.01 3.65 2r90C1 ASN 110 H -0.45 0.26 0.03 -0.55 8.53 7.82 2r90C1 ASN 110 HA -0.41 0.05 0.83 -0.75 4.76 4.47 2r90C1 ASN 110 HB2 -0.18 0.21 -0.15 -0.04 2.88 2.72 2r90C1 ASN 110 HB3 -0.20 -0.00 0.17 -0.04 2.79 2.72 2r90C1 ASN 110 HD21 -0.04 -0.00 0.03 -0.04 7.03 6.98 2r90C1 ASN 110 HD22 -0.10 0.30 0.00 -0.04 7.74 7.89 2r90C1 TYR 111 H 0.31 0.25 -0.05 -0.55 8.29 8.25 2r90C1 TYR 111 HA 0.00 0.23 0.79 -0.75 4.56 4.83 2r90C1 TYR 111 HB2 0.08 0.23 0.16 -0.04 3.06 3.49 2r90C1 TYR 111 HB3 -0.02 0.07 0.13 -0.04 2.98 3.12 2r90C1 TYR 111 HD2 0.05 0.07 -0.40 -0.04 7.15 6.82 2r90C1 TYR 111 HE2 0.08 0.03 -0.42 -0.04 6.85 6.50 2r90C1 MET 112 H 0.05 0.19 -0.48 -0.55 8.47 7.68 2r90C1 MET 112 HA 0.06 -0.23 0.62 -0.75 4.52 4.22 2r90C1 MET 112 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 2r90C1 MET 112 HB3 0.02 0.11 0.05 -0.04 2.03 2.16 2r90C1 MET 112 HG2 0.15 -0.05 0.01 -0.04 2.63 2.70 2r90C1 MET 112 HG3 0.05 0.10 0.03 -0.04 2.56 2.70 2r90C1 MET 112 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.03 2r90C1 ASN 113 H -0.00 0.16 -0.05 -0.55 8.53 8.09 2r90C1 ASN 113 HA 0.01 0.22 0.91 -0.75 4.76 5.15 2r90C1 ASN 113 HB2 -0.01 -0.02 0.13 -0.04 2.88 2.95 2r90C1 ASN 113 HB3 -0.00 0.05 0.19 -0.04 2.79 2.98 2r90C1 ASN 113 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 2r90C1 ASN 113 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2r90C1 ARG 114 H 0.06 0.31 -0.44 -0.55 8.46 7.84 2r90C1 ARG 114 HA 0.03 0.13 0.53 -0.75 4.34 4.28 2r90C1 ARG 114 HB2 -0.03 -0.04 -0.06 -0.04 1.90 1.73 2r90C1 ARG 114 HB3 0.16 0.07 -0.19 -0.04 1.80 1.80 2r90C1 ARG 114 HG2 -0.03 0.03 0.12 -0.04 1.67 1.75 2r90C1 ARG 114 HG3 -0.08 0.03 -0.08 -0.04 1.67 1.50 2r90C1 ARG 114 HD2 -0.26 -0.01 0.01 -0.04 3.22 2.92 2r90C1 ARG 114 HD3 -0.36 -0.01 -0.02 -0.04 3.22 2.79 2r90C1 VAL 115 H 0.07 0.20 0.10 -0.55 8.24 8.05 2r90C1 VAL 115 HA -0.01 0.17 0.76 -0.75 4.13 4.29 2r90C1 VAL 115 HB -0.01 0.15 -0.16 -0.04 2.12 2.06 2r90C1 VAL 115 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 2r90C1 VAL 115 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 2r90C1 PRO 116 HA -0.01 0.13 0.66 -0.51 4.44 4.70 2r90C1 PRO 116 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.16 2r90C1 PRO 116 HB3 -0.97 -0.02 -0.05 -0.04 2.02 0.93 2r90C1 PRO 116 HG2 -0.15 0.05 0.03 -0.04 2.03 1.91 2r90C1 PRO 116 HG3 -0.67 0.04 -0.01 -0.04 2.03 1.36 2r90C1 PRO 116 HD2 -0.18 0.12 0.13 -0.04 3.68 3.71 2r90C1 PRO 116 HD3 -0.41 0.12 0.06 -0.04 3.65 3.38 2r90C1 PRO 117 HA 0.05 0.15 0.39 -0.51 4.44 4.51 2r90C1 PRO 117 HB2 0.07 -0.15 0.03 -0.04 2.28 2.18 2r90C1 PRO 117 HB3 0.06 0.10 0.16 -0.04 2.02 2.29 2r90C1 PRO 117 HG2 0.11 0.07 0.19 -0.04 2.03 2.35 2r90C1 PRO 117 HG3 0.09 0.09 0.14 -0.04 2.03 2.32 2r90C1 PRO 117 HD2 0.12 0.01 0.19 -0.04 3.68 3.96 2r90C1 PRO 117 HD3 0.14 0.22 0.27 -0.04 3.65 4.25 2r90C1 PRO 118 HA 0.05 0.11 0.44 -0.51 4.44 4.53 2r90C1 PRO 118 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 2r90C1 PRO 118 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 2r90C1 PRO 118 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 2r90C1 PRO 118 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 2r90C1 PRO 118 HD2 0.03 0.09 0.22 -0.04 3.68 3.99 2r90C1 PRO 118 HD3 0.03 0.15 0.20 -0.04 3.65 4.00 2r90C1 ARG 119 H 0.04 0.16 -0.18 -0.55 8.46 7.93 2r90C1 ARG 119 HA 0.02 0.09 0.40 -0.75 4.34 4.09 2r90C1 ARG 119 HB2 0.02 0.06 0.04 -0.04 1.90 1.97 2r90C1 ARG 119 HB3 0.02 0.04 0.08 -0.04 1.80 1.91 2r90C1 ARG 119 HG2 0.04 -0.11 0.01 -0.04 1.67 1.57 2r90C1 ARG 119 HG3 0.05 -0.01 -0.15 -0.04 1.67 1.52 2r90C1 ARG 119 HD2 0.03 0.11 -0.25 -0.04 3.22 3.07 2r90C1 ARG 119 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2r90C1 ALA 120 H 0.07 0.26 -0.38 -0.55 8.40 7.80 2r90C1 ALA 120 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2r90C1 ALA 120 HB3 0.14 0.02 -0.07 -0.04 1.41 1.46 2r90C1 LEU 121 H 0.14 0.38 -0.18 -0.55 8.37 8.16 2r90C1 LEU 121 HA 0.37 -0.00 0.35 -0.75 4.35 4.31 2r90C1 LEU 121 HB2 0.11 0.11 0.16 -0.04 1.64 1.98 2r90C1 LEU 121 HB3 0.20 -0.01 -0.00 -0.04 1.64 1.78 2r90C1 LEU 121 HG 0.13 0.10 -0.06 -0.04 1.64 1.76 2r90C1 LEU 121 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 2r90C1 LEU 121 HD23 0.29 -0.02 -0.04 -0.04 0.89 1.08 2r90C1 ARG 122 H 0.04 0.75 -0.07 -0.55 8.46 8.63 2r90C1 ARG 122 HA -0.04 0.00 0.35 -0.75 4.34 3.89 2r90C1 ARG 122 HB2 0.00 0.04 0.18 -0.04 1.90 2.07 2r90C1 ARG 122 HB3 -0.02 0.01 -0.03 -0.04 1.80 1.72 2r90C1 ARG 122 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 2r90C1 ARG 122 HG3 0.01 0.04 -0.03 -0.04 1.67 1.64 2r90C1 ARG 122 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2r90C1 ARG 122 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2r90C1 ALA 123 H -0.01 0.76 -0.07 -0.55 8.40 8.53 2r90C1 ALA 123 HA -0.06 0.02 0.33 -0.75 4.34 3.87 2r90C1 ALA 123 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 2r90C1 ALA 124 H -0.03 0.57 -0.42 -0.55 8.40 7.97 2r90C1 ALA 124 HA -0.12 -0.05 0.36 -0.75 4.34 3.78 2r90C1 ALA 124 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 2r90C1 GLN 125 H -0.15 0.67 0.09 -0.55 8.47 8.53 2r90C1 GLN 125 HA -0.31 0.01 0.40 -0.75 4.36 3.71 2r90C1 GLN 125 HB2 -0.41 0.05 0.11 -0.04 2.15 1.86 2r90C1 GLN 125 HB3 -0.21 0.04 0.01 -0.04 2.02 1.82 2r90C1 GLN 125 HG2 -0.25 0.01 -0.02 -0.04 2.40 2.10 2r90C1 GLN 125 HG3 -0.32 -0.03 0.09 -0.04 2.39 2.09 2r90C1 GLN 125 HE21 -1.64 -0.04 0.02 -0.04 6.97 5.27 2r90C1 GLN 125 HE22 -0.60 0.01 -0.00 -0.04 7.69 7.06 2r90C1 ASN 126 H -0.10 0.72 -0.25 -0.55 8.53 8.35 2r90C1 ASN 126 HA -0.08 0.01 0.41 -0.75 4.76 4.35 2r90C1 ASN 126 HB2 -0.06 0.04 0.02 -0.04 2.88 2.84 2r90C1 ASN 126 HB3 -0.07 0.11 0.12 -0.04 2.79 2.90 2r90C1 ASN 126 HD21 -0.04 0.03 -0.04 -0.04 7.03 6.95 2r90C1 ASN 126 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 2r90C1 LEU 127 H -0.11 0.69 -0.07 -0.55 8.37 8.33 2r90C1 LEU 127 HA -0.07 -0.03 0.32 -0.75 4.35 3.81 2r90C1 LEU 127 HB2 -0.19 0.01 0.09 -0.04 1.64 1.51 2r90C1 LEU 127 HB3 -0.16 0.21 0.17 -0.04 1.64 1.82 2r90C1 LEU 127 HG -0.38 0.02 -0.28 -0.04 1.64 0.96 2r90C1 LEU 127 HD13 -0.80 -0.03 -0.05 -0.04 0.93 0.01 2r90C1 LEU 127 HD23 -0.46 -0.04 -0.14 -0.04 0.89 0.22 2r90C1 LEU 128 H -0.11 0.47 -0.34 -0.55 8.37 7.85 2r90C1 LEU 128 HA -0.08 -0.04 0.37 -0.75 4.35 3.85 2r90C1 LEU 128 HB2 -0.13 0.17 0.11 -0.04 1.64 1.74 2r90C1 LEU 128 HB3 -0.37 -0.00 -0.08 -0.04 1.64 1.15 2r90C1 LEU 128 HG -0.07 0.08 -0.03 -0.04 1.64 1.58 2r90C1 LEU 128 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 2r90C1 LEU 128 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 2r90C1 ALA 129 H -0.09 0.57 -0.09 -0.55 8.40 8.24 2r90C1 ALA 129 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 2r90C1 ALA 129 HB3 -0.06 0.05 0.14 -0.04 1.41 1.51 2r90C1 CYS 130 H -0.06 0.54 -0.33 -0.55 8.50 8.11 2r90C1 CYS 130 HA -0.09 0.01 0.33 -0.75 4.58 4.06 2r90C1 CYS 130 HB2 0.00 0.04 0.06 -0.04 2.97 3.04 2r90C1 CYS 130 HB3 0.12 0.28 0.17 -0.04 2.97 3.50 2r90C1 GLY 131 H -0.12 0.44 -0.04 -0.55 8.43 8.17 2r90C1 GLY 131 HA2 -1.52 -0.06 0.37 -0.51 4.01 2.29 2r90C1 GLY 131 HA3 -0.58 0.05 0.30 -0.51 4.01 3.27 2r90C1 VAL 132 H -0.22 0.53 -0.21 -0.55 8.24 7.78 2r90C1 VAL 132 HA -0.13 0.19 0.35 -0.75 4.13 3.79 2r90C1 VAL 132 HB -0.06 0.09 0.08 -0.04 2.12 2.19 2r90C1 VAL 132 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2r90C1 VAL 132 HG23 -0.03 0.08 -0.04 -0.04 0.95 0.92 2r90C1 ALA 133 H -0.14 0.48 -0.04 -0.55 8.40 8.15 2r90C1 ALA 133 HA -0.08 0.02 0.44 -0.75 4.34 3.96 2r90C1 ALA 133 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.37 2r90C1 LEU 134 H -0.28 0.53 -0.10 -0.55 8.37 7.97 2r90C1 LEU 134 HA -0.16 0.09 0.51 -0.75 4.35 4.04 2r90C1 LEU 134 HB2 -0.58 -0.04 0.10 -0.04 1.64 1.07 2r90C1 LEU 134 HB3 -0.32 -0.05 0.07 -0.04 1.64 1.30 2r90C1 LEU 134 HG -0.26 0.15 0.03 -0.04 1.64 1.52 2r90C1 LEU 134 HD13 -0.39 -0.05 -0.05 -0.04 0.93 0.40 2r90C1 LEU 134 HD23 -0.10 -0.00 0.03 -0.04 0.89 0.77 2r90C1 GLY 135 H -0.21 0.29 -0.47 -0.55 8.43 7.50 2r90C1 GLY 135 HA2 -0.10 0.10 0.29 -0.51 4.01 3.79 2r90C1 GLY 135 HA3 -0.10 0.08 0.64 -0.51 4.01 4.12 2r90C1 ALA 136 H -0.37 0.27 0.00 -0.55 8.40 7.76 2r90C1 ALA 136 HA -0.09 0.06 0.50 -0.75 4.34 4.06 2r90C1 ALA 136 HB3 -0.49 -0.03 0.04 -0.04 1.41 0.90 2r90C1 LEU 137 H -0.24 0.29 -0.26 -0.55 8.37 7.61 2r90C1 LEU 137 HA 0.02 0.27 0.81 -0.75 4.35 4.70 2r90C1 LEU 137 HB2 -0.20 -0.06 -0.25 -0.04 1.64 1.09 2r90C1 LEU 137 HB3 -0.12 0.09 -0.06 -0.04 1.64 1.51 2r90C1 LEU 137 HG -0.02 -0.14 -0.13 -0.04 1.64 1.31 2r90C1 LEU 137 HD13 -0.43 0.01 -0.08 -0.04 0.93 0.39 2r90C1 LEU 137 HD23 0.17 0.02 -0.17 -0.04 0.89 0.87 2r90C1 ARG 138 H 0.06 0.55 0.07 -0.55 8.46 8.59 2r90C1 ARG 138 HA 0.02 0.10 0.35 -0.75 4.34 4.06 2r90C1 ARG 138 HB2 0.07 -0.01 -0.11 -0.04 1.90 1.81 2r90C1 ARG 138 HB3 0.03 -0.10 -0.03 -0.04 1.80 1.66 2r90C1 ARG 138 HG2 0.02 0.07 -0.21 -0.04 1.67 1.50 2r90C1 ARG 138 HG3 0.01 0.08 -0.41 -0.04 1.67 1.32 2r90C1 ARG 138 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2r90C1 ARG 138 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2r90C1 SER 139 H 0.04 0.15 0.13 -0.55 8.46 8.23 2r90C1 SER 139 HA 0.09 0.08 0.31 -0.75 4.49 4.22 2r90C1 SER 139 HB2 0.05 -0.00 0.09 -0.04 3.95 4.04 2r90C1 SER 139 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 2r90C1 ASN 140 H 0.08 -0.03 -0.63 -0.55 8.53 7.40 2r90C1 ASN 140 HA 0.13 0.24 0.93 -0.75 4.76 5.30 2r90C1 ASN 140 HB2 -0.01 0.05 0.13 -0.04 2.88 3.02 2r90C1 ASN 140 HB3 0.02 -0.05 -0.11 -0.04 2.79 2.61 2r90C1 ASN 140 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2r90C1 ASN 140 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 2r90C1 TYR 141 H 0.36 0.32 -0.26 -0.55 8.29 8.16 2r90C1 TYR 141 HA -0.03 0.19 0.49 -0.75 4.56 4.45 2r90C1 TYR 141 HB2 0.04 -0.03 -0.08 -0.04 3.06 2.95 2r90C1 TYR 141 HB3 0.00 0.00 0.03 -0.04 2.98 2.98 2r90C1 TYR 141 HD2 -0.02 0.16 -0.28 -0.04 7.15 6.97 2r90C1 TYR 141 HE2 -0.23 -0.03 -0.14 -0.04 6.85 6.42 2r90C1 GLU 142 H 0.12 0.44 0.41 -0.55 8.60 9.01 2r90C1 GLU 142 HA 0.06 0.41 1.02 -0.75 4.29 5.04 2r90C1 GLU 142 HB2 0.21 -0.10 0.16 -0.04 2.09 2.31 2r90C1 GLU 142 HB3 0.14 0.03 0.03 -0.04 1.99 2.14 2r90C1 GLU 142 HG2 0.01 0.13 -0.10 -0.04 2.34 2.35 2r90C1 GLU 142 HG3 -0.06 0.02 -0.07 -0.04 2.34 2.19 2r90C1 VAL 143 H 0.17 0.73 0.12 -0.55 8.24 8.70 2r90C1 VAL 143 HA 0.28 0.20 0.85 -0.75 4.13 4.71 2r90C1 VAL 143 HB 0.35 -0.04 -0.17 -0.04 2.12 2.23 2r90C1 VAL 143 HG13 0.28 -0.02 -0.16 -0.04 0.97 1.03 2r90C1 VAL 143 HG23 0.56 -0.01 -0.13 -0.04 0.95 1.33 2r90C1 LYS 144 H 0.11 0.56 0.46 -0.55 8.42 9.00 2r90C1 LYS 144 HA -0.23 0.12 0.78 -0.75 4.32 4.24 2r90C1 LYS 144 HB2 -0.05 0.04 -0.20 -0.04 1.87 1.62 2r90C1 LYS 144 HB3 -0.19 -0.05 -0.11 -0.04 1.79 1.39 2r90C1 LYS 144 HG2 -0.51 -0.01 -0.09 -0.04 1.46 0.81 2r90C1 LYS 144 HG3 -0.24 -0.05 0.09 -0.04 1.46 1.22 2r90C1 LYS 144 HD2 -0.16 0.15 -0.01 -0.04 1.69 1.62 2r90C1 LYS 144 HD3 -0.02 -0.06 -0.14 -0.04 1.68 1.42 2r90C1 LYS 144 HE2 -0.17 -0.06 -0.03 -0.04 2.99 2.68 2r90C1 LYS 144 HE3 -0.15 0.06 0.08 -0.04 2.99 2.95 2r90C1 GLY 145 H 0.13 0.18 0.15 -0.55 8.43 8.34 2r90C1 GLY 145 HA2 0.14 0.15 0.82 -0.51 4.01 4.62 2r90C1 GLY 145 HA3 0.32 0.04 0.34 -0.51 4.01 4.21 2r90C1 HIS 146 H 0.16 0.52 0.17 -0.55 8.41 8.71 2r90C1 HIS 146 HA 0.00 0.07 0.20 -0.75 4.63 4.15 2r90C1 HIS 146 HB2 0.06 0.11 0.11 -0.04 3.26 3.50 2r90C1 HIS 146 HB3 -0.02 -0.17 -0.05 -0.04 3.20 2.92 2r90C1 HIS 146 HD2 0.04 -0.00 -0.00 -0.04 6.97 6.97 2r90C1 HIS 146 HE1 0.17 -0.00 -0.02 -0.04 7.75 7.85 2r90C1 ARG 147 H -0.08 0.24 -0.33 -0.55 8.46 7.73 2r90C1 ARG 147 HA -0.21 0.18 0.51 -0.75 4.34 4.07 2r90C1 ARG 147 HB2 -0.24 -0.02 0.19 -0.04 1.90 1.79 2r90C1 ARG 147 HB3 -0.26 0.15 0.07 -0.04 1.80 1.73 2r90C1 ARG 147 HG2 -0.45 -0.03 0.06 -0.04 1.67 1.21 2r90C1 ARG 147 HG3 -0.42 -0.03 -0.16 -0.04 1.67 1.02 2r90C1 ARG 147 HD2 -1.84 -0.08 0.00 -0.04 3.22 1.26 2r90C1 ARG 147 HD3 -0.52 -0.03 0.00 -0.04 3.22 2.63 2r90C1 ASP 148 H -0.04 0.31 -0.51 -0.55 8.40 7.62 2r90C1 ASP 148 HA -0.05 0.06 0.46 -0.75 4.63 4.35 2r90C1 ASP 148 HB2 -0.09 0.12 0.09 -0.04 2.71 2.79 2r90C1 ASP 148 HB3 -0.07 0.06 0.14 -0.04 2.70 2.78 2r90C1 VAL 149 H -0.14 0.35 -0.30 -0.55 8.24 7.60 2r90C1 VAL 149 HA -0.16 0.21 0.94 -0.75 4.13 4.37 2r90C1 VAL 149 HB -0.79 -0.04 0.10 -0.04 2.12 1.35 2r90C1 VAL 149 HG13 -1.35 -0.02 -0.21 -0.04 0.97 -0.65 2r90C1 VAL 149 HG23 -0.25 0.00 -0.09 -0.04 0.95 0.57 2r90C1 GLN 150 H -0.11 0.25 0.04 -0.55 8.47 8.11 2r90C1 GLN 150 HA -0.01 0.15 0.66 -0.75 4.36 4.40 2r90C1 GLN 150 HB2 -0.20 -0.06 -0.13 -0.04 2.15 1.72 2r90C1 GLN 150 HB3 -0.03 -0.01 -0.04 -0.04 2.02 1.89 2r90C1 GLN 150 HG2 0.05 0.20 -0.74 -0.04 2.40 1.87 2r90C1 GLN 150 HG3 0.17 -0.06 -0.15 -0.04 2.39 2.30 2r90C1 GLN 150 HE21 0.11 -0.07 -0.24 -0.04 6.97 6.73 2r90C1 GLN 150 HE22 0.21 0.02 -0.19 -0.04 7.69 7.69 2r90C1 PRO 151 HA -0.07 0.11 0.55 -0.51 4.44 4.52 2r90C1 PRO 151 HB2 -0.02 -0.02 0.22 -0.04 2.28 2.42 2r90C1 PRO 151 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 2r90C1 PRO 151 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 2r90C1 PRO 151 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 2r90C1 PRO 151 HD2 -0.00 0.13 0.18 -0.04 3.68 3.95 2r90C1 PRO 151 HD3 -0.02 0.21 -0.18 -0.04 3.65 3.62 2r90C1 THR 152 H -0.15 0.60 0.39 -0.55 8.28 8.57 2r90C1 THR 152 HA -0.08 0.13 0.52 -0.75 4.39 4.20 2r90C1 THR 152 HB -0.14 0.18 -0.20 -0.04 4.32 4.12 2r90C1 THR 152 HG23 -0.57 0.02 -0.28 -0.04 1.22 0.35 2r90C1 LEU 153 H -0.05 0.13 0.16 -0.55 8.37 8.05 2r90C1 LEU 153 HA -0.13 0.20 0.64 -0.75 4.35 4.31 2r90C1 LEU 153 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 2r90C1 LEU 153 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 2r90C1 LEU 153 HG -0.03 -0.05 0.05 -0.04 1.64 1.57 2r90C1 LEU 153 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.81 2r90C1 LEU 153 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2r90C1 SER 154 H -0.10 0.06 -0.09 -0.55 8.46 7.78 2r90C1 SER 154 HA -0.75 -0.03 0.19 -0.75 4.49 3.15 2r90C1 SER 154 HB2 -0.04 0.06 0.03 -0.04 3.95 3.96 2r90C1 SER 154 HB3 0.25 0.04 0.15 -0.04 3.93 4.33 2r90C1 PRO 155 HA -0.20 -0.12 0.20 -0.51 4.44 3.81 2r90C1 PRO 155 HB2 -0.12 0.01 -0.08 -0.04 2.28 2.05 2r90C1 PRO 155 HB3 -0.02 0.07 -0.13 -0.04 2.02 1.89 2r90C1 PRO 155 HG2 0.14 0.09 0.09 -0.04 2.03 2.31 2r90C1 PRO 155 HG3 0.08 0.06 0.11 -0.04 2.03 2.24 2r90C1 PRO 155 HD2 -0.02 0.27 0.39 -0.04 3.68 4.28 2r90C1 PRO 155 HD3 0.08 -0.17 -0.21 -0.04 3.65 3.32 2r90C1 GLY 156 H -0.30 0.48 -0.18 -0.55 8.43 7.88 2r90C1 GLY 156 HA2 -0.05 -0.02 0.17 -0.51 4.01 3.59 2r90C1 GLY 156 HA3 0.09 0.07 0.49 -0.51 4.01 4.14 2r90C1 ASP 157 H 0.01 0.08 0.27 -0.55 8.40 8.21 2r90C1 ASP 157 HA 0.02 0.10 0.49 -0.75 4.63 4.49 2r90C1 ASP 157 HB2 0.01 0.15 0.35 -0.04 2.71 3.17 2r90C1 ASP 157 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 2r90C1 ARG 158 H 0.02 0.43 0.19 -0.55 8.46 8.54 2r90C1 ARG 158 HA -0.03 0.06 0.46 -0.75 4.34 4.08 2r90C1 ARG 158 HB2 0.03 0.21 0.03 -0.04 1.90 2.12 2r90C1 ARG 158 HB3 -0.02 -0.03 -0.11 -0.04 1.80 1.60 2r90C1 ARG 158 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.43 2r90C1 ARG 158 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 2r90C1 ARG 158 HD2 0.00 -0.16 0.11 -0.04 3.22 3.14 2r90C1 ARG 158 HD3 0.01 0.06 0.25 -0.04 3.22 3.50 2r90C1 LEU 159 H -0.02 0.25 -0.32 -0.55 8.37 7.73 2r90C1 LEU 159 HA -0.24 0.04 0.48 -0.75 4.35 3.88 2r90C1 LEU 159 HB2 -0.28 -0.05 0.06 -0.04 1.64 1.33 2r90C1 LEU 159 HB3 -0.09 0.18 -0.07 -0.04 1.64 1.61 2r90C1 LEU 159 HG -0.32 0.00 -0.15 -0.04 1.64 1.13 2r90C1 LEU 159 HD13 -0.67 -0.03 0.04 -0.04 0.93 0.23 2r90C1 LEU 159 HD23 -0.77 -0.00 -0.00 -0.04 0.89 0.08 2r90C1 TYR 160 H 0.01 0.42 -0.30 -0.55 8.29 7.87 2r90C1 TYR 160 HA -0.22 -0.03 0.49 -0.75 4.56 4.04 2r90C1 TYR 160 HB2 -0.13 0.10 0.14 -0.04 3.06 3.13 2r90C1 TYR 160 HB3 -0.12 0.11 0.23 -0.04 2.98 3.15 2r90C1 TYR 160 HD2 -0.10 -0.03 0.03 -0.04 7.15 7.01 2r90C1 TYR 160 HE2 -0.01 -0.05 -0.00 -0.04 6.85 6.74 2r90C1 GLU 161 H -0.08 0.59 -0.06 -0.55 8.60 8.51 2r90C1 GLU 161 HA -0.32 0.03 0.33 -0.75 4.29 3.58 2r90C1 GLU 161 HB2 -0.12 0.09 0.02 -0.04 2.09 2.03 2r90C1 GLU 161 HB3 -0.12 -0.03 0.04 -0.04 1.99 1.83 2r90C1 GLU 161 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.25 2r90C1 GLU 161 HG3 -0.02 0.42 0.16 -0.04 2.34 2.85 2r90C1 ILE 162 H -0.25 0.27 -0.44 -0.55 8.25 7.29 2r90C1 ILE 162 HA -0.20 0.06 0.47 -0.75 4.18 3.76 2r90C1 ILE 162 HB -0.29 0.07 0.19 -0.04 1.89 1.82 2r90C1 ILE 162 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.36 2r90C1 ILE 162 HG13 -0.12 0.10 0.07 -0.04 1.21 1.22 2r90C1 ILE 162 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2r90C1 ILE 162 HD13 -0.11 -0.04 -0.05 -0.04 0.88 0.64 2r90C1 ILE 163 H -0.62 0.52 -0.06 -0.55 8.25 7.54 2r90C1 ILE 163 HA -2.07 0.01 0.41 -0.75 4.18 1.77 2r90C1 ILE 163 HB -0.74 -0.05 -0.01 -0.04 1.89 1.06 2r90C1 ILE 163 HG12 -0.49 0.13 0.22 -0.04 1.49 1.31 2r90C1 ILE 163 HG13 -0.70 0.12 -0.11 -0.04 1.21 0.48 2r90C1 ILE 163 HG23 -1.22 0.02 0.03 -0.04 0.93 -0.28 2r90C1 ILE 163 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.71 2r90C1 GLN 164 H -0.73 0.43 -0.32 -0.55 8.47 7.30 2r90C1 GLN 164 HA -1.71 -0.01 0.35 -0.75 4.36 2.24 2r90C1 GLN 164 HB2 -0.54 0.18 0.06 -0.04 2.15 1.81 2r90C1 GLN 164 HB3 -0.57 -0.04 0.04 -0.04 2.02 1.41 2r90C1 GLN 164 HG2 -1.29 -0.08 0.00 -0.04 2.40 0.99 2r90C1 GLN 164 HG3 -1.10 0.16 -0.05 -0.04 2.39 1.37 2r90C1 GLN 164 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 2r90C1 GLN 164 HE22 -0.29 -0.03 -0.03 -0.04 7.69 7.30 2r90C1 THR 165 H -0.41 0.21 -0.82 -0.55 8.28 6.72 2r90C1 THR 165 HA -0.08 0.05 0.49 -0.75 4.39 4.09 2r90C1 THR 165 HB -0.09 0.54 0.22 -0.04 4.32 4.94 2r90C1 THR 165 HG23 0.15 -0.06 -0.16 -0.04 1.22 1.11 2r90C1 TRP 166 H -0.04 0.24 -0.06 -0.55 7.97 7.55 2r90C1 TRP 166 HA 0.03 -0.01 0.38 -0.75 4.62 4.26 2r90C1 TRP 166 HB2 0.12 0.13 0.11 -0.04 3.23 3.55 2r90C1 TRP 166 HB3 0.12 -0.14 0.09 -0.04 3.23 3.26 2r90C1 TRP 166 HD1 -0.01 -0.00 -0.06 -0.04 7.22 7.11 2r90C1 TRP 166 HE1 -0.01 -0.02 -0.07 -0.04 10.20 10.05 2r90C1 TRP 166 HE3 0.16 0.01 -0.04 -0.04 7.59 7.68 2r90C1 TRP 166 HZ2 0.05 -0.04 -0.05 -0.04 7.44 7.36 2r90C1 TRP 166 HZ3 0.16 -0.01 -0.09 -0.04 7.13 7.15 2r90C1 TRP 166 HH2 0.23 -0.05 -0.07 -0.04 7.19 7.25 2r90C1 SER 167 H 0.18 0.07 0.18 -0.55 8.46 8.34 2r90C1 SER 167 HA 0.05 0.24 0.61 -0.75 4.49 4.65 2r90C1 SER 167 HB2 -0.10 0.04 0.15 -0.04 3.95 4.00 2r90C1 SER 167 HB3 0.01 -0.01 0.14 -0.04 3.93 4.02 2r90C1 HIS 168 H 0.30 -0.04 -0.19 -0.55 8.41 7.93 2r90C1 HIS 168 HA -0.09 0.32 0.94 -0.75 4.63 5.05 2r90C1 HIS 168 HB2 -0.10 -0.15 -0.03 -0.04 3.26 2.94 2r90C1 HIS 168 HB3 -0.42 0.16 0.10 -0.04 3.20 3.00 2r90C1 HIS 168 HD2 -0.09 -0.16 -0.06 -0.04 6.97 6.61 2r90C1 HIS 168 HE1 -0.16 0.19 0.09 -0.04 7.75 7.82 2r90C1 TYR 169 H 0.29 0.22 -0.43 -0.55 8.29 7.82 2r90C1 TYR 169 HA 0.11 0.10 0.51 -0.75 4.56 4.53 2r90C1 TYR 169 HB2 0.07 0.01 0.02 -0.04 3.06 3.11 2r90C1 TYR 169 HB3 0.02 0.17 -0.04 -0.04 2.98 3.09 2r90C1 TYR 169 HD2 -0.06 -0.03 -0.28 -0.04 7.15 6.75 2r90C1 TYR 169 HE2 -0.08 -0.13 -0.15 -0.04 6.85 6.45 2r90C1 ARG 170 H -0.92 0.37 0.24 -0.55 8.46 7.59 2r90C1 ARG 170 HA -0.04 0.06 0.71 -0.75 4.34 4.31 2r90C1 ARG 170 HB2 -0.02 0.16 -0.21 -0.04 1.90 1.79 2r90C1 ARG 170 HB3 -0.05 0.01 0.02 -0.04 1.80 1.74 2r90C1 ARG 170 HG2 0.06 -0.01 -0.07 -0.04 1.67 1.60 2r90C1 ARG 170 HG3 -0.00 0.01 -0.30 -0.04 1.67 1.34 2r90C1 ARG 170 HD2 0.02 -0.06 0.07 -0.04 3.22 3.20 2r90C1 ARG 170 HD3 0.02 0.06 0.00 -0.04 3.22 3.26 2r90C1 ALA 171 H 0.02 0.15 0.04 -0.55 8.40 8.06 2r90C1 ALA 171 HA 0.08 0.04 0.16 -0.75 4.34 3.87 2r90C1 ALA 171 HB3 0.03 0.02 0.03 -0.04 1.41 1.46