============================================================================= 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 19.735 38.716 24.796 -99.200 -91.000 TRP6 15 1.020 19.273 40.552 23.380 -99.200 -91.000 TYR 32 0.840 -6.639 37.158 23.433 -99.200 -91.000 HIS 37 0.900 8.549 33.980 9.707 -99.200 -91.000 HIS 42 0.900 18.105 29.153 9.460 -99.200 -91.000 TYR 59 0.840 15.464 46.618 10.946 -99.200 -91.000 HIS 60 0.900 12.580 44.845 16.181 -99.200 -91.000 TRP 66 1.040 9.618 50.322 17.001 -99.200 -91.000 TRP6 66 1.020 9.283 48.124 16.172 -99.200 -91.000 TYR 71 0.840 9.838 39.999 17.419 -99.200 -91.000 PHE 73 1.000 9.904 36.056 27.511 -99.200 -91.000 TYR 82 0.840 18.966 33.301 22.825 -99.200 -91.000 TRP 87 1.040 7.622 36.150 31.888 -99.200 -91.000 TRP6 87 1.020 6.335 34.897 30.351 -99.200 -91.000 HIS 93 0.900 3.424 41.008 20.308 -99.200 -91.000 TRP 98 1.040 -4.682 41.348 18.147 -99.200 -91.000 TRP6 98 1.020 -5.799 39.633 19.315 -99.200 -91.000 PHE 107 1.000 9.053 29.314 17.627 -99.200 -91.000 TYR 111 0.840 11.399 28.939 11.767 -99.200 -91.000 TYR 141 0.840 -0.888 29.204 27.642 -99.200 -91.000 HIS 146 0.900 2.737 38.773 13.254 -99.200 -91.000 TYR 160 0.840 -1.512 29.547 10.782 -99.200 -91.000 TRP 166 1.040 2.095 24.143 19.837 -99.200 -91.000 TRP6 166 1.020 3.334 26.088 20.366 -99.200 -91.000 HIS 168 0.900 -3.256 26.389 26.874 -99.200 -91.000 TYR 169 0.840 -4.367 28.156 16.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r90B1 GLU 1 HA 0.02 -0.03 0.07 -0.75 4.29 3.59 2r90B1 GLU 1 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 2r90B1 GLU 1 HB3 0.01 0.05 0.05 -0.04 1.99 2.07 2r90B1 GLU 1 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 2r90B1 GLU 1 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 2r90B1 ASP 2 H 0.03 0.31 -0.31 -0.55 8.40 7.88 2r90B1 ASP 2 HA 0.07 0.08 0.45 -0.75 4.63 4.48 2r90B1 ASP 2 HB2 0.05 -0.10 0.22 -0.04 2.71 2.84 2r90B1 ASP 2 HB3 0.13 -0.01 0.09 -0.04 2.70 2.87 2r90B1 PRO 3 HA 0.00 -0.03 0.28 -0.51 4.44 4.19 2r90B1 PRO 3 HB2 -0.02 0.08 0.14 -0.04 2.28 2.44 2r90B1 PRO 3 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2r90B1 PRO 3 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 2r90B1 PRO 3 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 2r90B1 PRO 3 HD2 0.02 0.12 -0.09 -0.04 3.68 3.68 2r90B1 PRO 3 HD3 0.03 0.15 -0.06 -0.04 3.65 3.72 2r90B1 PRO 4 HA -0.02 0.05 0.36 -0.51 4.44 4.31 2r90B1 PRO 4 HB2 -0.06 -0.11 0.07 -0.04 2.28 2.14 2r90B1 PRO 4 HB3 -0.04 0.02 0.05 -0.04 2.02 2.00 2r90B1 PRO 4 HG2 -0.07 0.28 -0.17 -0.04 2.03 2.02 2r90B1 PRO 4 HG3 -0.04 0.02 0.05 -0.04 2.03 2.01 2r90B1 PRO 4 HD2 -0.05 0.14 0.13 -0.04 3.68 3.86 2r90B1 PRO 4 HD3 -0.03 0.07 0.14 -0.04 3.65 3.79 2r90B1 ALA 5 H -0.04 0.20 -0.08 -0.55 8.40 7.93 2r90B1 ALA 5 HA -0.02 0.17 0.64 -0.75 4.34 4.38 2r90B1 ALA 5 HB3 -0.03 0.00 0.12 -0.04 1.41 1.47 2r90B1 CYS 6 H -0.00 0.30 -0.25 -0.55 8.50 8.00 2r90B1 CYS 6 HA -0.00 0.11 0.82 -0.75 4.58 4.75 2r90B1 CYS 6 HB2 0.03 0.19 0.11 -0.04 2.97 3.26 2r90B1 CYS 6 HB3 0.08 -0.07 0.14 -0.04 2.97 3.08 2r90B1 GLY 7 H -0.01 0.44 0.09 -0.55 8.43 8.40 2r90B1 GLY 7 HA2 -0.02 0.01 0.16 -0.51 4.01 3.65 2r90B1 GLY 7 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 2r90B1 SER 8 H 0.00 0.41 0.31 -0.55 8.46 8.64 2r90B1 SER 8 HA -0.00 0.02 0.43 -0.75 4.49 4.18 2r90B1 SER 8 HB2 -0.02 -0.09 -0.37 -0.04 3.95 3.43 2r90B1 SER 8 HB3 -0.03 0.07 0.24 -0.04 3.93 4.17 2r90B1 ILE 9 H 0.03 0.18 0.13 -0.55 8.25 8.04 2r90B1 ILE 9 HA -0.04 0.21 0.93 -0.75 4.18 4.52 2r90B1 ILE 9 HB 0.11 -0.02 0.01 -0.04 1.89 1.94 2r90B1 ILE 9 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.24 2r90B1 ILE 9 HG13 0.02 -0.02 -0.48 -0.04 1.21 0.69 2r90B1 ILE 9 HG23 0.18 0.01 -0.23 -0.04 0.93 0.85 2r90B1 ILE 9 HD13 0.17 -0.00 -0.16 -0.04 0.88 0.85 2r90B1 VAL 10 H -0.16 0.76 0.38 -0.55 8.24 8.67 2r90B1 VAL 10 HA -0.01 0.13 0.66 -0.75 4.13 4.16 2r90B1 VAL 10 HB -0.21 -0.10 0.10 -0.04 2.12 1.88 2r90B1 VAL 10 HG13 0.10 0.01 -0.04 -0.04 0.97 1.00 2r90B1 VAL 10 HG23 -0.58 0.05 -0.07 -0.04 0.95 0.30 2r90B1 PRO 11 HA 0.12 0.13 0.57 -0.51 4.44 4.75 2r90B1 PRO 11 HB2 0.01 -0.17 0.03 -0.04 2.28 2.11 2r90B1 PRO 11 HB3 0.04 0.10 0.13 -0.04 2.02 2.24 2r90B1 PRO 11 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 2r90B1 PRO 11 HG3 0.05 0.18 0.08 -0.04 2.03 2.30 2r90B1 PRO 11 HD2 0.07 -0.01 0.22 -0.04 3.68 3.92 2r90B1 PRO 11 HD3 0.04 0.28 0.37 -0.04 3.65 4.30 2r90B1 ARG 12 H -0.01 0.22 0.16 -0.55 8.46 8.28 2r90B1 ARG 12 HA -0.93 0.13 0.37 -0.75 4.34 3.15 2r90B1 ARG 12 HB2 -0.20 -0.04 0.06 -0.04 1.90 1.69 2r90B1 ARG 12 HB3 -0.44 0.03 -0.01 -0.04 1.80 1.35 2r90B1 ARG 12 HG2 0.02 0.17 0.00 -0.04 1.67 1.83 2r90B1 ARG 12 HG3 -0.01 -0.08 0.10 -0.04 1.67 1.63 2r90B1 ARG 12 HD2 -0.02 0.17 0.01 -0.04 3.22 3.34 2r90B1 ARG 12 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.08 2r90B1 ARG 13 H -0.13 0.09 -0.17 -0.55 8.46 7.70 2r90B1 ARG 13 HA -0.15 0.10 0.32 -0.75 4.34 3.84 2r90B1 ARG 13 HB2 -0.05 0.05 -0.03 -0.04 1.90 1.83 2r90B1 ARG 13 HB3 -0.06 0.03 0.08 -0.04 1.80 1.80 2r90B1 ARG 13 HG2 -0.04 -0.25 -0.07 -0.04 1.67 1.27 2r90B1 ARG 13 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.64 2r90B1 ARG 13 HD2 -0.02 0.04 0.01 -0.04 3.22 3.22 2r90B1 ARG 13 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.18 2r90B1 GLU 14 H -0.03 0.14 -0.41 -0.55 8.60 7.75 2r90B1 GLU 14 HA 0.03 0.09 0.43 -0.75 4.29 4.08 2r90B1 GLU 14 HB2 0.05 -0.05 0.10 -0.04 2.09 2.14 2r90B1 GLU 14 HB3 0.15 0.08 0.04 -0.04 1.99 2.22 2r90B1 GLU 14 HG2 0.12 -0.02 -0.09 -0.04 2.34 2.31 2r90B1 GLU 14 HG3 0.06 -0.00 0.07 -0.04 2.34 2.43 2r90B1 TRP 15 H 0.01 0.38 -0.08 -0.55 7.97 7.73 2r90B1 TRP 15 HA 0.08 0.14 0.79 -0.75 4.62 4.88 2r90B1 TRP 15 HB2 0.09 -0.02 0.19 -0.04 3.23 3.45 2r90B1 TRP 15 HB3 0.25 -0.05 0.03 -0.04 3.23 3.42 2r90B1 TRP 15 HD1 0.14 0.03 -0.25 -0.04 7.22 7.10 2r90B1 TRP 15 HE1 0.07 0.28 -0.01 -0.04 10.20 10.50 2r90B1 TRP 15 HE3 0.02 0.02 -0.17 -0.04 7.59 7.42 2r90B1 TRP 15 HZ2 0.02 0.17 0.11 -0.04 7.44 7.71 2r90B1 TRP 15 HZ3 0.01 -0.04 -0.18 -0.04 7.13 6.87 2r90B1 TRP 15 HH2 0.02 -0.07 -0.01 -0.04 7.19 7.09 2r90B1 ARG 16 H -0.10 0.26 -0.57 -0.55 8.46 7.50 2r90B1 ARG 16 HA -0.12 0.11 0.25 -0.75 4.34 3.83 2r90B1 ARG 16 HB2 0.08 0.10 0.11 -0.04 1.90 2.15 2r90B1 ARG 16 HB3 0.00 -0.04 0.14 -0.04 1.80 1.86 2r90B1 ARG 16 HG2 0.02 0.12 -0.12 -0.04 1.67 1.66 2r90B1 ARG 16 HG3 0.09 -0.02 -0.34 -0.04 1.67 1.35 2r90B1 ARG 16 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.14 2r90B1 ARG 16 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2r90B1 ALA 17 H -0.77 0.31 -0.09 -0.55 8.40 7.30 2r90B1 ALA 17 HA -0.46 0.02 0.29 -0.75 4.34 3.43 2r90B1 ALA 17 HB3 -1.45 -0.00 0.01 -0.04 1.41 -0.09 2r90B1 LEU 18 H -0.12 0.06 0.12 -0.55 8.37 7.89 2r90B1 LEU 18 HA -0.07 0.12 0.67 -0.75 4.35 4.31 2r90B1 LEU 18 HB2 0.01 -0.04 0.01 -0.04 1.64 1.57 2r90B1 LEU 18 HB3 -0.01 0.08 0.01 -0.04 1.64 1.67 2r90B1 LEU 18 HG 0.00 -0.00 -0.03 -0.04 1.64 1.58 2r90B1 LEU 18 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 2r90B1 LEU 18 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 2r90B1 ALA 19 H -0.05 0.09 0.09 -0.55 8.40 7.99 2r90B1 ALA 19 HA -0.06 -0.04 0.37 -0.75 4.34 3.85 2r90B1 ALA 19 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2r90B1 SER 20 H -0.03 0.01 0.21 -0.55 8.46 8.11 2r90B1 SER 20 HA 0.03 0.21 0.59 -0.75 4.49 4.57 2r90B1 SER 20 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 2r90B1 SER 20 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.01 2r90B1 GLU 21 H 0.03 0.41 0.19 -0.55 8.60 8.69 2r90B1 GLU 21 HA 0.01 0.15 0.61 -0.75 4.29 4.30 2r90B1 GLU 21 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 2r90B1 GLU 21 HB3 0.01 -0.05 0.16 -0.04 1.99 2.08 2r90B1 GLU 21 HG2 0.01 0.20 -0.38 -0.04 2.34 2.12 2r90B1 GLU 21 HG3 0.02 0.09 -0.19 -0.04 2.34 2.22 2r90B1 CYS 22 H 0.02 0.08 -0.01 -0.55 8.50 8.03 2r90B1 CYS 22 HA 0.01 0.06 0.68 -0.75 4.58 4.58 2r90B1 CYS 22 HB2 0.01 0.05 0.01 -0.04 2.97 3.00 2r90B1 CYS 22 HB3 -0.00 0.03 0.01 -0.04 2.97 2.96 2r90B1 ARG 23 H 0.00 0.03 0.20 -0.55 8.46 8.14 2r90B1 ARG 23 HA 0.01 0.25 0.87 -0.75 4.34 4.72 2r90B1 ARG 23 HB2 0.00 0.02 0.03 -0.04 1.90 1.91 2r90B1 ARG 23 HB3 0.00 -0.01 -0.06 -0.04 1.80 1.69 2r90B1 ARG 23 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 2r90B1 ARG 23 HG3 0.01 0.05 -0.04 -0.04 1.67 1.64 2r90B1 ARG 23 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.15 2r90B1 ARG 23 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 2r90B1 GLU 24 H -0.00 -0.02 0.11 -0.55 8.60 8.14 2r90B1 GLU 24 HA 0.00 0.09 0.63 -0.75 4.29 4.26 2r90B1 GLU 24 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 2r90B1 GLU 24 HB3 -0.00 0.14 0.01 -0.04 1.99 2.10 2r90B1 GLU 24 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2r90B1 GLU 24 HG3 -0.01 -0.11 0.04 -0.04 2.34 2.22 2r90B1 ARG 25 H 0.02 0.10 0.21 -0.55 8.46 8.23 2r90B1 ARG 25 HA 0.03 0.16 0.69 -0.75 4.34 4.47 2r90B1 ARG 25 HB2 0.02 -0.07 0.09 -0.04 1.90 1.90 2r90B1 ARG 25 HB3 0.04 0.12 0.00 -0.04 1.80 1.92 2r90B1 ARG 25 HG2 0.02 0.04 -0.06 -0.04 1.67 1.64 2r90B1 ARG 25 HG3 0.02 -0.04 0.01 -0.04 1.67 1.63 2r90B1 ARG 25 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 2r90B1 ARG 25 HD3 0.04 0.06 -0.08 -0.04 3.22 3.20 2r90B1 LEU 26 H 0.06 0.53 0.27 -0.55 8.37 8.69 2r90B1 LEU 26 HA 0.06 0.05 0.62 -0.75 4.35 4.33 2r90B1 LEU 26 HB2 0.11 0.08 0.11 -0.04 1.64 1.89 2r90B1 LEU 26 HB3 0.12 0.04 -0.23 -0.04 1.64 1.53 2r90B1 LEU 26 HG 0.08 -0.09 -0.46 -0.04 1.64 1.12 2r90B1 LEU 26 HD13 0.15 -0.04 -0.33 -0.04 0.93 0.68 2r90B1 LEU 26 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 2r90B1 THR 27 H 0.06 0.27 0.19 -0.55 8.28 8.26 2r90B1 THR 27 HA 0.05 0.05 0.81 -0.75 4.39 4.54 2r90B1 THR 27 HB 0.03 -0.06 0.06 -0.04 4.32 4.32 2r90B1 THR 27 HG23 0.04 0.02 0.17 -0.04 1.22 1.41 2r90B1 ARG 28 H 0.05 0.10 0.16 -0.55 8.46 8.22 2r90B1 ARG 28 HA 0.07 0.07 0.48 -0.75 4.34 4.21 2r90B1 ARG 28 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 2r90B1 ARG 28 HB3 0.03 -0.05 0.10 -0.04 1.80 1.85 2r90B1 ARG 28 HG2 0.02 0.16 0.01 -0.04 1.67 1.82 2r90B1 ARG 28 HG3 0.07 0.03 0.03 -0.04 1.67 1.76 2r90B1 ARG 28 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 2r90B1 ARG 28 HD3 0.03 -0.07 -0.00 -0.04 3.22 3.14 2r90B1 PRO 29 HA 0.05 0.15 0.25 -0.51 4.44 4.38 2r90B1 PRO 29 HB2 0.04 -0.04 -0.14 -0.04 2.28 2.10 2r90B1 PRO 29 HB3 0.03 -0.03 -0.27 -0.04 2.02 1.70 2r90B1 PRO 29 HG2 0.02 -0.05 0.02 -0.04 2.03 1.98 2r90B1 PRO 29 HG3 0.01 0.09 -0.09 -0.04 2.03 2.00 2r90B1 PRO 29 HD2 0.03 0.01 0.24 -0.04 3.68 3.92 2r90B1 PRO 29 HD3 0.02 0.21 0.52 -0.04 3.65 4.35 2r90B1 VAL 30 H 0.09 0.45 0.17 -0.55 8.24 8.40 2r90B1 VAL 30 HA 0.15 0.27 0.90 -0.75 4.13 4.69 2r90B1 VAL 30 HB 0.19 0.02 0.26 -0.04 2.12 2.55 2r90B1 VAL 30 HG13 0.24 0.04 -0.06 -0.04 0.97 1.16 2r90B1 VAL 30 HG23 0.18 0.02 -0.14 -0.04 0.95 0.97 2r90B1 ARG 31 H 0.12 0.36 0.27 -0.55 8.46 8.66 2r90B1 ARG 31 HA 0.04 -0.02 0.43 -0.75 4.34 4.03 2r90B1 ARG 31 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.88 2r90B1 ARG 31 HB3 0.02 0.10 0.20 -0.04 1.80 2.07 2r90B1 ARG 31 HG2 -1.18 -0.01 -0.18 -0.04 1.67 0.26 2r90B1 ARG 31 HG3 -0.66 -0.06 -0.18 -0.04 1.67 0.72 2r90B1 ARG 31 HD2 -0.14 0.00 0.02 -0.04 3.22 3.07 2r90B1 ARG 31 HD3 -0.11 -0.00 -0.01 -0.04 3.22 3.05 2r90B1 TYR 32 H 0.36 0.28 -0.01 -0.55 8.29 8.37 2r90B1 TYR 32 HA 0.24 0.36 1.11 -0.75 4.56 5.52 2r90B1 TYR 32 HB2 0.38 -0.05 -0.08 -0.04 3.06 3.27 2r90B1 TYR 32 HB3 0.29 -0.01 -0.03 -0.04 2.98 3.19 2r90B1 TYR 32 HD2 0.24 0.05 -0.09 -0.04 7.15 7.32 2r90B1 TYR 32 HE2 0.16 0.00 -0.06 -0.04 6.85 6.91 2r90B1 VAL 33 H 0.34 0.54 0.27 -0.55 8.24 8.85 2r90B1 VAL 33 HA 0.22 0.26 0.99 -0.75 4.13 4.84 2r90B1 VAL 33 HB 0.31 -0.02 -0.00 -0.04 2.12 2.36 2r90B1 VAL 33 HG13 0.19 -0.03 -0.26 -0.04 0.97 0.82 2r90B1 VAL 33 HG23 0.12 0.01 -0.26 -0.04 0.95 0.77 2r90B1 VAL 34 H 0.12 0.57 0.24 -0.55 8.24 8.63 2r90B1 VAL 34 HA 0.06 0.36 1.11 -0.75 4.13 4.91 2r90B1 VAL 34 HB 0.11 -0.08 -0.08 -0.04 2.12 2.03 2r90B1 VAL 34 HG13 -0.12 0.02 -0.34 -0.04 0.97 0.49 2r90B1 VAL 34 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 2r90B1 VAL 35 H 0.05 0.47 0.30 -0.55 8.24 8.51 2r90B1 VAL 35 HA 0.09 0.31 0.96 -0.75 4.13 4.73 2r90B1 VAL 35 HB -0.01 -0.03 0.20 -0.04 2.12 2.23 2r90B1 VAL 35 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 2r90B1 VAL 35 HG23 0.14 0.03 -0.10 -0.04 0.95 0.98 2r90B1 SER 36 H 0.10 0.50 0.42 -0.55 8.46 8.93 2r90B1 SER 36 HA 0.17 0.04 0.71 -0.75 4.49 4.66 2r90B1 SER 36 HB2 0.35 -0.03 0.06 -0.04 3.95 4.28 2r90B1 SER 36 HB3 -0.02 0.10 -0.26 -0.04 3.93 3.71 2r90B1 HIS 37 H 0.42 0.28 0.20 -0.55 8.41 8.76 2r90B1 HIS 37 HA 0.14 0.18 0.91 -0.75 4.63 5.10 2r90B1 HIS 37 HB2 0.26 0.35 0.35 -0.04 3.26 4.20 2r90B1 HIS 37 HB3 0.22 0.08 0.12 -0.04 3.20 3.58 2r90B1 HIS 37 HD2 0.11 -0.02 0.15 -0.04 6.97 7.17 2r90B1 HIS 37 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 2r90B1 THR 38 H 0.05 0.38 0.17 -0.55 8.28 8.34 2r90B1 THR 38 HA 0.16 0.12 0.39 -0.75 4.39 4.31 2r90B1 THR 38 HB 0.04 0.07 0.10 -0.04 4.32 4.48 2r90B1 THR 38 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 2r90B1 ALA 39 H -0.31 0.23 -0.49 -0.55 8.40 7.28 2r90B1 ALA 39 HA -0.60 -0.08 0.10 -0.75 4.34 3.01 2r90B1 ALA 39 HB3 -0.34 0.06 0.03 -0.04 1.41 1.12 2r90B1 GLY 40 H -0.12 -0.15 -0.59 -0.55 8.43 7.01 2r90B1 GLY 40 HA2 -0.13 0.23 0.66 -0.51 4.01 4.27 2r90B1 GLY 40 HA3 -0.11 0.01 0.24 -0.51 4.01 3.64 2r90B1 SER 41 H -0.12 0.12 0.09 -0.55 8.46 8.01 2r90B1 SER 41 HA -0.24 0.09 0.53 -0.75 4.49 4.12 2r90B1 SER 41 HB2 -0.13 -0.01 0.01 -0.04 3.95 3.78 2r90B1 SER 41 HB3 -0.21 0.07 0.10 -0.04 3.93 3.85 2r90B1 HIS 42 H -0.75 0.12 0.16 -0.55 8.41 7.40 2r90B1 HIS 42 HA -0.04 0.30 0.81 -0.75 4.63 4.95 2r90B1 HIS 42 HB2 0.03 -0.06 0.17 -0.04 3.26 3.36 2r90B1 HIS 42 HB3 -0.05 0.05 0.17 -0.04 3.20 3.33 2r90B1 HIS 42 HD2 -0.01 -0.06 -0.26 -0.04 6.97 6.60 2r90B1 HIS 42 HE1 -0.06 0.04 0.02 -0.04 7.75 7.71 2r90B1 CYS 43 H 0.13 0.27 0.21 -0.55 8.50 8.57 2r90B1 CYS 43 HA 0.06 0.13 0.72 -0.75 4.58 4.73 2r90B1 CYS 43 HB2 -0.01 -0.09 -0.20 -0.04 2.97 2.64 2r90B1 CYS 43 HB3 -0.03 0.17 -0.35 -0.04 2.97 2.72 2r90B1 ASP 44 H 0.06 0.10 0.16 -0.55 8.40 8.16 2r90B1 ASP 44 HA 0.05 0.17 0.82 -0.75 4.63 4.92 2r90B1 ASP 44 HB2 0.04 0.09 0.05 -0.04 2.71 2.84 2r90B1 ASP 44 HB3 0.05 0.03 -0.05 -0.04 2.70 2.69 2r90B1 THR 45 H 0.04 -0.05 0.14 -0.55 8.28 7.86 2r90B1 THR 45 HA 0.04 0.37 0.91 -0.75 4.39 4.97 2r90B1 THR 45 HB 0.03 0.08 0.17 -0.04 4.32 4.56 2r90B1 THR 45 HG23 0.03 0.04 0.00 -0.04 1.22 1.25 2r90B1 PRO 46 HA 0.15 0.08 0.39 -0.51 4.44 4.56 2r90B1 PRO 46 HB2 0.09 0.07 -0.05 -0.04 2.28 2.35 2r90B1 PRO 46 HB3 0.11 0.10 0.03 -0.04 2.02 2.22 2r90B1 PRO 46 HG2 0.05 0.11 0.08 -0.04 2.03 2.22 2r90B1 PRO 46 HG3 0.06 0.15 0.08 -0.04 2.03 2.28 2r90B1 PRO 46 HD2 0.05 0.02 0.21 -0.04 3.68 3.91 2r90B1 PRO 46 HD3 0.04 0.19 0.28 -0.04 3.65 4.12 2r90B1 ALA 47 H 0.05 0.13 -0.13 -0.55 8.40 7.91 2r90B1 ALA 47 HA 0.06 0.18 0.45 -0.75 4.34 4.29 2r90B1 ALA 47 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 2r90B1 SER 48 H 0.03 0.03 -0.15 -0.55 8.46 7.82 2r90B1 SER 48 HA -0.00 0.13 0.39 -0.75 4.49 4.25 2r90B1 SER 48 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 2r90B1 SER 48 HB3 0.01 0.03 0.13 -0.04 3.93 4.05 2r90B1 CYS 49 H -0.00 0.38 -0.43 -0.55 8.50 7.91 2r90B1 CYS 49 HA -0.16 0.00 0.37 -0.75 4.58 4.04 2r90B1 CYS 49 HB2 0.03 0.10 0.04 -0.04 2.97 3.10 2r90B1 CYS 49 HB3 -0.44 0.01 -0.05 -0.04 2.97 2.45 2r90B1 ALA 50 H 0.00 0.41 -0.32 -0.55 8.40 7.95 2r90B1 ALA 50 HA -0.03 0.05 0.63 -0.75 4.34 4.24 2r90B1 ALA 50 HB3 0.17 0.04 0.14 -0.04 1.41 1.72 2r90B1 GLN 51 H 0.01 0.37 0.01 -0.55 8.47 8.31 2r90B1 GLN 51 HA 0.05 0.09 0.55 -0.75 4.36 4.30 2r90B1 GLN 51 HB2 0.03 0.04 0.13 -0.04 2.15 2.31 2r90B1 GLN 51 HB3 0.00 0.06 0.16 -0.04 2.02 2.20 2r90B1 GLN 51 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 2r90B1 GLN 51 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 2r90B1 GLN 51 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 2r90B1 GLN 51 HE22 0.05 0.01 0.03 -0.04 7.69 7.74 2r90B1 GLN 52 H -0.10 0.42 -0.25 -0.55 8.47 7.99 2r90B1 GLN 52 HA -0.09 0.01 0.47 -0.75 4.36 3.99 2r90B1 GLN 52 HB2 -0.11 0.08 -0.01 -0.04 2.15 2.07 2r90B1 GLN 52 HB3 -0.20 0.04 -0.03 -0.04 2.02 1.78 2r90B1 GLN 52 HG2 -0.09 0.02 -0.23 -0.04 2.40 2.05 2r90B1 GLN 52 HG3 -0.13 -0.04 -0.10 -0.04 2.39 2.08 2r90B1 GLN 52 HE21 -0.08 -0.01 -0.05 -0.04 6.97 6.79 2r90B1 GLN 52 HE22 -0.08 0.04 -0.11 -0.04 7.69 7.51 2r90B1 ALA 53 H -0.32 0.47 -0.31 -0.55 8.40 7.69 2r90B1 ALA 53 HA -0.44 -0.04 0.41 -0.75 4.34 3.52 2r90B1 ALA 53 HB3 -1.08 0.06 0.10 -0.04 1.41 0.45 2r90B1 GLN 54 H -0.00 0.56 -0.11 -0.55 8.47 8.38 2r90B1 GLN 54 HA 0.45 0.01 0.37 -0.75 4.36 4.43 2r90B1 GLN 54 HB2 0.13 0.14 0.23 -0.04 2.15 2.61 2r90B1 GLN 54 HB3 0.11 -0.05 -0.03 -0.04 2.02 2.01 2r90B1 GLN 54 HG2 0.16 -0.07 0.01 -0.04 2.40 2.46 2r90B1 GLN 54 HG3 0.38 0.11 -0.03 -0.04 2.39 2.81 2r90B1 GLN 54 HE21 0.07 -0.07 0.00 -0.04 6.97 6.93 2r90B1 GLN 54 HE22 0.07 -0.02 0.01 -0.04 7.69 7.72 2r90B1 ASN 55 H -0.01 0.51 -0.20 -0.55 8.53 8.28 2r90B1 ASN 55 HA 0.04 0.00 0.40 -0.75 4.76 4.45 2r90B1 ASN 55 HB2 -0.05 0.13 0.16 -0.04 2.88 3.08 2r90B1 ASN 55 HB3 -0.03 -0.06 0.02 -0.04 2.79 2.69 2r90B1 ASN 55 HD21 -0.02 -0.03 -0.07 -0.04 7.03 6.87 2r90B1 ASN 55 HD22 -0.05 -0.06 -0.02 -0.04 7.74 7.57 2r90B1 VAL 56 H -0.08 0.47 -0.17 -0.55 8.24 7.91 2r90B1 VAL 56 HA -0.04 0.02 0.41 -0.75 4.13 3.77 2r90B1 VAL 56 HB -0.12 0.14 0.10 -0.04 2.12 2.20 2r90B1 VAL 56 HG13 -0.16 -0.03 -0.01 -0.04 0.97 0.73 2r90B1 VAL 56 HG23 -0.08 0.06 0.07 -0.04 0.95 0.96 2r90B1 GLN 57 H 0.04 0.48 -0.28 -0.55 8.47 8.16 2r90B1 GLN 57 HA 0.05 -0.01 0.62 -0.75 4.36 4.27 2r90B1 GLN 57 HB2 0.32 0.06 0.11 -0.04 2.15 2.60 2r90B1 GLN 57 HB3 0.30 0.13 0.15 -0.04 2.02 2.56 2r90B1 GLN 57 HG2 0.17 -0.03 -0.09 -0.04 2.40 2.41 2r90B1 GLN 57 HG3 0.25 -0.24 0.10 -0.04 2.39 2.47 2r90B1 GLN 57 HE21 -0.01 0.35 0.09 -0.04 6.97 7.36 2r90B1 GLN 57 HE22 0.14 -0.15 0.03 -0.04 7.69 7.66 2r90B1 SER 58 H 0.11 0.74 0.11 -0.55 8.46 8.87 2r90B1 SER 58 HA 0.06 0.00 0.45 -0.75 4.49 4.25 2r90B1 SER 58 HB2 0.04 -0.04 0.07 -0.04 3.95 3.99 2r90B1 SER 58 HB3 0.07 0.06 0.12 -0.04 3.93 4.13 2r90B1 TYR 59 H 0.16 0.50 -0.27 -0.55 8.29 8.13 2r90B1 TYR 59 HA -0.02 -0.00 0.40 -0.75 4.56 4.18 2r90B1 TYR 59 HB2 -0.01 0.04 0.11 -0.04 3.06 3.17 2r90B1 TYR 59 HB3 0.03 0.11 0.12 -0.04 2.98 3.20 2r90B1 TYR 59 HD2 0.09 0.01 -0.06 -0.04 7.15 7.15 2r90B1 TYR 59 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 2r90B1 HIS 60 H 0.22 0.40 -0.19 -0.55 8.41 8.29 2r90B1 HIS 60 HA -0.53 0.01 0.42 -0.75 4.63 3.78 2r90B1 HIS 60 HB2 0.10 0.08 0.21 -0.04 3.26 3.61 2r90B1 HIS 60 HB3 0.20 0.02 -0.12 -0.04 3.20 3.25 2r90B1 HIS 60 HD2 0.23 -0.09 -0.04 -0.04 6.97 7.02 2r90B1 HIS 60 HE1 -0.19 0.01 0.04 -0.04 7.75 7.57 2r90B1 VAL 61 H 0.05 0.60 -0.19 -0.55 8.24 8.16 2r90B1 VAL 61 HA 0.02 0.16 0.67 -0.75 4.13 4.23 2r90B1 VAL 61 HB 0.05 -0.08 0.08 -0.04 2.12 2.13 2r90B1 VAL 61 HG13 0.03 0.04 -0.20 -0.04 0.97 0.80 2r90B1 VAL 61 HG23 0.13 0.04 -0.22 -0.04 0.95 0.86 2r90B1 ARG 62 H -0.03 0.32 0.19 -0.55 8.46 8.39 2r90B1 ARG 62 HA -0.04 0.05 0.43 -0.75 4.34 4.02 2r90B1 ARG 62 HB2 -0.05 0.02 0.11 -0.04 1.90 1.94 2r90B1 ARG 62 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.75 2r90B1 ARG 62 HG2 0.01 -0.04 0.17 -0.04 1.67 1.76 2r90B1 ARG 62 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 2r90B1 ARG 62 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.17 2r90B1 ARG 62 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2r90B1 ASN 63 H -0.23 0.29 -0.04 -0.55 8.53 8.00 2r90B1 ASN 63 HA -0.18 0.13 0.63 -0.75 4.76 4.59 2r90B1 ASN 63 HB2 -0.81 0.23 0.22 -0.04 2.88 2.48 2r90B1 ASN 63 HB3 -0.41 -0.04 -0.01 -0.04 2.79 2.28 2r90B1 ASN 63 HD21 0.09 -0.05 -0.01 -0.04 7.03 7.02 2r90B1 ASN 63 HD22 0.02 -0.00 0.02 -0.04 7.74 7.73 2r90B1 LEU 64 H -0.59 0.39 -0.02 -0.55 8.37 7.61 2r90B1 LEU 64 HA -0.41 0.09 0.61 -0.75 4.35 3.88 2r90B1 LEU 64 HB2 -1.31 0.19 0.15 -0.04 1.64 0.63 2r90B1 LEU 64 HB3 -1.21 -0.06 0.11 -0.04 1.64 0.44 2r90B1 LEU 64 HG -0.96 0.02 -0.02 -0.04 1.64 0.64 2r90B1 LEU 64 HD13 -1.20 -0.03 -0.00 -0.04 0.93 -0.35 2r90B1 LEU 64 HD23 -0.35 -0.00 -0.03 -0.04 0.89 0.47 2r90B1 GLY 65 H -0.24 0.17 -0.55 -0.55 8.43 7.26 2r90B1 GLY 65 HA2 -0.05 0.20 0.29 -0.51 4.01 3.94 2r90B1 GLY 65 HA3 -0.05 -0.03 0.35 -0.51 4.01 3.77 2r90B1 TRP 66 H -0.05 0.43 0.02 -0.55 7.97 7.82 2r90B1 TRP 66 HA -0.03 0.13 0.69 -0.75 4.62 4.65 2r90B1 TRP 66 HB2 -0.03 0.02 -0.10 -0.04 3.23 3.08 2r90B1 TRP 66 HB3 -0.02 -0.08 0.03 -0.04 3.23 3.12 2r90B1 TRP 66 HD1 -0.06 0.12 -0.20 -0.04 7.22 7.04 2r90B1 TRP 66 HE1 -0.07 -0.01 -0.02 -0.04 10.20 10.06 2r90B1 TRP 66 HE3 -0.19 -0.02 0.05 -0.04 7.59 7.39 2r90B1 TRP 66 HZ2 -0.10 -0.02 -0.02 -0.04 7.44 7.27 2r90B1 TRP 66 HZ3 -0.78 -0.09 0.09 -0.04 7.13 6.31 2r90B1 TRP 66 HH2 -0.20 -0.03 -0.01 -0.04 7.19 6.91 2r90B1 CYS 67 H 0.15 0.13 0.08 -0.55 8.50 8.32 2r90B1 CYS 67 HA 0.08 0.15 0.28 -0.75 4.58 4.34 2r90B1 CYS 67 HB2 0.04 -0.14 -0.39 -0.04 2.97 2.43 2r90B1 CYS 67 HB3 0.05 0.08 0.01 -0.04 2.97 3.06 2r90B1 ASP 68 H 0.23 0.19 -0.54 -0.55 8.40 7.73 2r90B1 ASP 68 HA 0.14 0.06 0.24 -0.75 4.63 4.32 2r90B1 ASP 68 HB2 0.07 0.16 0.05 -0.04 2.71 2.95 2r90B1 ASP 68 HB3 0.08 0.00 -0.29 -0.04 2.70 2.45 2r90B1 VAL 69 H 0.21 0.12 0.05 -0.55 8.24 8.07 2r90B1 VAL 69 HA 0.30 0.01 0.40 -0.75 4.13 4.09 2r90B1 VAL 69 HB 0.20 -0.00 0.11 -0.04 2.12 2.38 2r90B1 VAL 69 HG13 0.23 0.04 0.02 -0.04 0.97 1.22 2r90B1 VAL 69 HG23 0.04 -0.05 -0.12 -0.04 0.95 0.79 2r90B1 GLY 70 H 1.04 0.09 0.19 -0.55 8.43 9.21 2r90B1 GLY 70 HA2 -0.00 0.07 0.38 -0.51 4.01 3.95 2r90B1 GLY 70 HA3 0.02 0.17 0.42 -0.51 4.01 4.11 2r90B1 TYR 71 H 0.03 0.01 -0.44 -0.55 8.29 7.34 2r90B1 TYR 71 HA 0.04 0.12 0.62 -0.75 4.56 4.60 2r90B1 TYR 71 HB2 0.01 -0.03 -0.18 -0.04 3.06 2.82 2r90B1 TYR 71 HB3 -0.00 0.09 -0.12 -0.04 2.98 2.90 2r90B1 TYR 71 HD2 0.05 0.02 -0.19 -0.04 7.15 6.99 2r90B1 TYR 71 HE2 0.14 0.03 -0.10 -0.04 6.85 6.88 2r90B1 ASN 72 H 0.00 0.30 0.25 -0.55 8.53 8.54 2r90B1 ASN 72 HA -0.24 -0.01 0.50 -0.75 4.76 4.26 2r90B1 ASN 72 HB2 -0.04 0.16 0.18 -0.04 2.88 3.13 2r90B1 ASN 72 HB3 -0.33 0.08 -0.04 -0.04 2.79 2.46 2r90B1 ASN 72 HD21 0.04 0.04 -0.04 -0.04 7.03 7.02 2r90B1 ASN 72 HD22 -0.11 0.32 -0.07 -0.04 7.74 7.84 2r90B1 PHE 73 H 0.02 0.41 0.15 -0.55 8.34 8.37 2r90B1 PHE 73 HA -0.08 0.19 0.74 -0.75 4.62 4.72 2r90B1 PHE 73 HB2 -0.20 -0.05 -0.08 -0.04 3.15 2.79 2r90B1 PHE 73 HB3 -0.16 0.03 -0.14 -0.04 3.06 2.75 2r90B1 PHE 73 HD2 -0.32 0.00 -0.31 -0.04 7.28 6.61 2r90B1 PHE 73 HE2 -1.04 0.04 -0.23 -0.04 7.38 6.11 2r90B1 PHE 73 HZ -1.60 -0.04 -0.12 -0.04 7.32 5.51 2r90B1 LEU 74 H 0.06 0.86 0.27 -0.55 8.37 9.01 2r90B1 LEU 74 HA -0.13 0.19 0.98 -0.75 4.35 4.64 2r90B1 LEU 74 HB2 -0.14 0.05 0.11 -0.04 1.64 1.61 2r90B1 LEU 74 HB3 -0.19 -0.03 -0.04 -0.04 1.64 1.35 2r90B1 LEU 74 HG -0.02 -0.04 -0.27 -0.04 1.64 1.28 2r90B1 LEU 74 HD13 -0.20 0.01 -0.14 -0.04 0.93 0.56 2r90B1 LEU 74 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 2r90B1 ILE 75 H -0.21 0.85 0.45 -0.55 8.25 8.79 2r90B1 ILE 75 HA -0.07 0.24 1.11 -0.75 4.18 4.71 2r90B1 ILE 75 HB -0.94 -0.11 0.09 -0.04 1.89 0.88 2r90B1 ILE 75 HG12 -0.39 -0.00 -0.23 -0.04 1.49 0.83 2r90B1 ILE 75 HG13 -0.71 -0.00 -0.17 -0.04 1.21 0.28 2r90B1 ILE 75 HG23 -0.31 0.06 -0.08 -0.04 0.93 0.56 2r90B1 ILE 75 HD13 -0.17 0.03 -0.28 -0.04 0.88 0.42 2r90B1 GLY 76 H 0.08 0.55 0.32 -0.55 8.43 8.84 2r90B1 GLY 76 HA2 0.01 0.18 0.93 -0.51 4.01 4.62 2r90B1 GLY 76 HA3 0.07 -0.00 0.37 -0.51 4.01 3.94 2r90B1 GLU 77 H 0.08 0.37 0.33 -0.55 8.60 8.83 2r90B1 GLU 77 HA 0.09 0.09 0.74 -0.75 4.29 4.45 2r90B1 GLU 77 HB2 0.08 0.25 0.20 -0.04 2.09 2.58 2r90B1 GLU 77 HB3 0.06 -0.02 0.22 -0.04 1.99 2.22 2r90B1 GLU 77 HG2 0.16 -0.03 0.11 -0.04 2.34 2.54 2r90B1 GLU 77 HG3 0.22 0.04 0.07 -0.04 2.34 2.62 2r90B1 ASP 78 H 0.07 -0.03 -0.34 -0.55 8.40 7.56 2r90B1 ASP 78 HA 0.05 0.38 0.55 -0.75 4.63 4.86 2r90B1 ASP 78 HB2 0.07 0.00 -0.23 -0.04 2.71 2.51 2r90B1 ASP 78 HB3 0.07 -0.08 -0.58 -0.04 2.70 2.07 2r90B1 GLY 79 H 0.05 0.10 -0.83 -0.55 8.43 7.20 2r90B1 GLY 79 HA2 0.02 0.03 -0.03 -0.51 4.01 3.52 2r90B1 GLY 79 HA3 0.02 0.04 0.20 -0.51 4.01 3.76 2r90B1 LEU 80 H 0.06 -0.07 -0.18 -0.55 8.37 7.64 2r90B1 LEU 80 HA -0.07 0.33 0.89 -0.75 4.35 4.74 2r90B1 LEU 80 HB2 -0.01 -0.15 -0.12 -0.04 1.64 1.32 2r90B1 LEU 80 HB3 -0.32 0.06 -0.03 -0.04 1.64 1.31 2r90B1 LEU 80 HG 0.03 0.04 -0.29 -0.04 1.64 1.37 2r90B1 LEU 80 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2r90B1 LEU 80 HD23 -0.04 0.07 -0.10 -0.04 0.89 0.78 2r90B1 VAL 81 H -0.16 0.40 0.22 -0.55 8.24 8.15 2r90B1 VAL 81 HA -0.04 0.18 1.12 -0.75 4.13 4.63 2r90B1 VAL 81 HB -0.08 0.05 0.08 -0.04 2.12 2.12 2r90B1 VAL 81 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 2r90B1 VAL 81 HG23 -0.11 0.02 -0.18 -0.04 0.95 0.64 2r90B1 TYR 82 H 0.17 0.92 0.37 -0.55 8.29 9.20 2r90B1 TYR 82 HA 0.03 0.12 0.96 -0.75 4.56 4.91 2r90B1 TYR 82 HB2 -0.30 -0.03 0.16 -0.04 3.06 2.85 2r90B1 TYR 82 HB3 -0.63 0.08 -0.02 -0.04 2.98 2.37 2r90B1 TYR 82 HD2 -0.26 0.10 -0.05 -0.04 7.15 6.90 2r90B1 TYR 82 HE2 -0.02 -0.06 -0.13 -0.04 6.85 6.59 2r90B1 GLU 83 H 0.27 0.57 0.26 -0.55 8.60 9.15 2r90B1 GLU 83 HA -0.03 0.03 0.57 -0.75 4.29 4.11 2r90B1 GLU 83 HB2 0.17 -0.01 0.04 -0.04 2.09 2.25 2r90B1 GLU 83 HB3 0.26 0.06 0.23 -0.04 1.99 2.50 2r90B1 GLU 83 HG2 0.10 0.07 -0.30 -0.04 2.34 2.16 2r90B1 GLU 83 HG3 -0.14 -0.01 -0.09 -0.04 2.34 2.06 2r90B1 GLY 84 H -0.39 0.36 0.18 -0.55 8.43 8.03 2r90B1 GLY 84 HA2 0.30 0.10 0.83 -0.51 4.01 4.74 2r90B1 GLY 84 HA3 0.03 0.13 0.30 -0.51 4.01 3.95 2r90B1 ARG 85 H -0.12 0.45 0.25 -0.55 8.46 8.50 2r90B1 ARG 85 HA -0.05 0.04 0.50 -0.75 4.34 4.09 2r90B1 ARG 85 HB2 -0.07 -0.04 -0.17 -0.04 1.90 1.57 2r90B1 ARG 85 HB3 -0.03 0.07 -0.14 -0.04 1.80 1.65 2r90B1 ARG 85 HG2 0.02 -0.13 -0.17 -0.04 1.67 1.35 2r90B1 ARG 85 HG3 0.02 0.17 -0.23 -0.04 1.67 1.59 2r90B1 ARG 85 HD2 -0.00 0.09 -0.23 -0.04 3.22 3.04 2r90B1 ARG 85 HD3 0.00 -0.09 -0.16 -0.04 3.22 2.93 2r90B1 GLY 86 H -0.66 0.26 -0.03 -0.55 8.43 7.46 2r90B1 GLY 86 HA2 -0.92 0.00 0.28 -0.51 4.01 2.86 2r90B1 GLY 86 HA3 -0.22 0.04 0.45 -0.51 4.01 3.76 2r90B1 TRP 87 H 0.08 0.10 0.12 -0.55 7.97 7.72 2r90B1 TRP 87 HA 0.18 0.13 0.41 -0.75 4.62 4.58 2r90B1 TRP 87 HB2 0.10 -0.01 0.03 -0.04 3.23 3.31 2r90B1 TRP 87 HB3 0.09 0.06 0.05 -0.04 3.23 3.39 2r90B1 TRP 87 HD1 0.15 0.00 -0.01 -0.04 7.22 7.33 2r90B1 TRP 87 HE1 0.06 -0.00 -0.11 -0.04 10.20 10.11 2r90B1 TRP 87 HE3 0.12 0.10 -0.08 -0.04 7.59 7.69 2r90B1 TRP 87 HZ2 -0.35 0.06 -0.15 -0.04 7.44 6.96 2r90B1 TRP 87 HZ3 -0.03 0.02 -0.15 -0.04 7.13 6.93 2r90B1 TRP 87 HH2 -0.27 0.02 -0.19 -0.04 7.19 6.70 2r90B1 ASN 88 H 0.14 -0.04 -0.18 -0.55 8.53 7.90 2r90B1 ASN 88 HA 0.14 0.28 1.01 -0.75 4.76 5.44 2r90B1 ASN 88 HB2 0.10 -0.04 0.05 -0.04 2.88 2.95 2r90B1 ASN 88 HB3 0.08 -0.00 -0.01 -0.04 2.79 2.82 2r90B1 ASN 88 HD21 0.18 0.04 -0.09 -0.04 7.03 7.11 2r90B1 ASN 88 HD22 0.16 -0.04 -0.02 -0.04 7.74 7.80 2r90B1 ILE 89 H 0.04 0.07 0.06 -0.55 8.25 7.87 2r90B1 ILE 89 HA 0.03 0.17 0.52 -0.75 4.18 4.14 2r90B1 ILE 89 HB -0.01 0.31 0.21 -0.04 1.89 2.36 2r90B1 ILE 89 HG12 0.02 -0.10 0.04 -0.04 1.49 1.41 2r90B1 ILE 89 HG13 0.01 -0.05 0.00 -0.04 1.21 1.13 2r90B1 ILE 89 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.75 2r90B1 ILE 89 HD13 0.02 -0.00 -0.19 -0.04 0.88 0.67 2r90B1 LYS 90 H 0.02 0.42 0.09 -0.55 8.42 8.39 2r90B1 LYS 90 HA 0.06 0.12 0.38 -0.75 4.32 4.12 2r90B1 LYS 90 HB2 0.04 0.07 -0.22 -0.04 1.87 1.71 2r90B1 LYS 90 HB3 0.01 -0.10 -0.10 -0.04 1.79 1.55 2r90B1 LYS 90 HG2 -0.00 0.11 -0.28 -0.04 1.46 1.24 2r90B1 LYS 90 HG3 0.04 0.21 -0.06 -0.04 1.46 1.60 2r90B1 LYS 90 HD2 -0.00 0.03 -0.11 -0.04 1.69 1.57 2r90B1 LYS 90 HD3 -0.03 -0.11 -0.14 -0.04 1.68 1.35 2r90B1 LYS 90 HE2 -0.07 0.07 -0.16 -0.04 2.99 2.80 2r90B1 LYS 90 HE3 -0.03 -0.08 -0.54 -0.04 2.99 2.30 2r90B1 GLY 91 H 0.10 0.25 0.13 -0.55 8.43 8.37 2r90B1 GLY 91 HA2 0.01 0.21 0.67 -0.51 4.01 4.40 2r90B1 GLY 91 HA3 0.21 -0.06 0.29 -0.51 4.01 3.94 2r90B1 ALA 92 H -0.06 0.70 0.19 -0.55 8.40 8.69 2r90B1 ALA 92 HA -0.34 0.07 0.79 -0.75 4.34 4.11 2r90B1 ALA 92 HB3 -0.85 -0.01 0.12 -0.04 1.41 0.63 2r90B1 HIS 93 H -0.46 0.00 -0.01 -0.55 8.41 7.39 2r90B1 HIS 93 HA 0.02 0.20 0.79 -0.75 4.63 4.88 2r90B1 HIS 93 HB2 0.17 -0.03 -0.12 -0.04 3.26 3.24 2r90B1 HIS 93 HB3 0.12 0.08 -0.37 -0.04 3.20 2.99 2r90B1 HIS 93 HD2 0.03 -0.01 -0.14 -0.04 6.97 6.81 2r90B1 HIS 93 HE1 0.11 0.05 -0.40 -0.04 7.75 7.46 2r90B1 ALA 94 H -0.42 0.00 0.07 -0.55 8.40 7.51 2r90B1 ALA 94 HA 0.11 0.24 0.77 -0.75 4.34 4.71 2r90B1 ALA 94 HB3 -0.03 0.02 -0.11 -0.04 1.41 1.25 2r90B1 GLY 95 H -0.06 0.02 -0.03 -0.55 8.43 7.80 2r90B1 GLY 95 HA2 -0.01 0.08 0.36 -0.51 4.01 3.94 2r90B1 GLY 95 HA3 0.07 0.21 0.65 -0.51 4.01 4.42 2r90B1 PRO 96 HA -0.05 0.09 0.39 -0.51 4.44 4.36 2r90B1 PRO 96 HB2 -0.04 0.08 0.01 -0.04 2.28 2.29 2r90B1 PRO 96 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 2r90B1 PRO 96 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 2r90B1 PRO 96 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 2r90B1 PRO 96 HD2 0.04 0.17 0.22 -0.04 3.68 4.07 2r90B1 PRO 96 HD3 -0.00 0.14 0.23 -0.04 3.65 3.97 2r90B1 THR 97 H 0.01 0.12 -0.13 -0.55 8.28 7.73 2r90B1 THR 97 HA -0.18 0.10 0.47 -0.75 4.39 4.02 2r90B1 THR 97 HB -0.23 0.03 0.06 -0.04 4.32 4.14 2r90B1 THR 97 HG23 -0.55 0.01 -0.04 -0.04 1.22 0.59 2r90B1 TRP 98 H 0.17 0.14 -0.18 -0.55 7.97 7.55 2r90B1 TRP 98 HA -0.06 0.18 0.70 -0.75 4.62 4.67 2r90B1 TRP 98 HB2 -0.07 0.08 -0.03 -0.04 3.23 3.17 2r90B1 TRP 98 HB3 -0.03 -0.05 -0.08 -0.04 3.23 3.03 2r90B1 TRP 98 HD1 -0.03 0.08 0.05 -0.04 7.22 7.27 2r90B1 TRP 98 HE1 -0.04 0.08 0.05 -0.04 10.20 10.25 2r90B1 TRP 98 HE3 -0.23 -0.06 -0.08 -0.04 7.59 7.19 2r90B1 TRP 98 HZ2 -0.10 0.03 -0.03 -0.04 7.44 7.30 2r90B1 TRP 98 HZ3 -1.85 -0.01 -0.09 -0.04 7.13 5.14 2r90B1 TRP 98 HH2 -0.37 0.01 -0.07 -0.04 7.19 6.72 2r90B1 ASN 99 H 0.01 0.48 -0.06 -0.55 8.53 8.42 2r90B1 ASN 99 HA -0.14 -0.07 0.27 -0.75 4.76 4.06 2r90B1 ASN 99 HB2 -0.09 0.01 0.02 -0.04 2.88 2.78 2r90B1 ASN 99 HB3 -0.10 0.20 0.03 -0.04 2.79 2.87 2r90B1 ASN 99 HD21 -0.23 -0.25 0.01 -0.04 7.03 6.51 2r90B1 ASN 99 HD22 -0.18 0.10 -0.10 -0.04 7.74 7.53 2r90B1 PRO 100 HA 0.04 0.12 0.62 -0.51 4.44 4.71 2r90B1 PRO 100 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2r90B1 PRO 100 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.98 2r90B1 PRO 100 HG2 -0.04 0.07 -0.09 -0.04 2.03 1.93 2r90B1 PRO 100 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 2r90B1 PRO 100 HD2 -0.04 0.02 -0.78 -0.04 3.68 2.85 2r90B1 PRO 100 HD3 -0.04 0.06 -0.05 -0.04 3.65 3.58 2r90B1 ILE 101 H 0.10 0.34 -0.23 -0.55 8.25 7.91 2r90B1 ILE 101 HA 0.13 0.29 1.14 -0.75 4.18 4.98 2r90B1 ILE 101 HB 0.24 -0.09 0.11 -0.04 1.89 2.10 2r90B1 ILE 101 HG12 -0.03 0.08 0.12 -0.04 1.49 1.62 2r90B1 ILE 101 HG13 0.23 0.00 -0.03 -0.04 1.21 1.38 2r90B1 ILE 101 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2r90B1 ILE 101 HD13 -0.49 -0.03 -0.02 -0.04 0.88 0.29 2r90B1 SER 102 H 0.27 0.34 0.08 -0.55 8.46 8.61 2r90B1 SER 102 HA 0.35 0.25 0.99 -0.75 4.49 5.32 2r90B1 SER 102 HB2 0.38 -0.02 -0.38 -0.04 3.95 3.89 2r90B1 SER 102 HB3 0.53 -0.09 -0.14 -0.04 3.93 4.20 2r90B1 ILE 103 H 0.25 0.55 0.37 -0.55 8.25 8.86 2r90B1 ILE 103 HA 0.17 0.16 0.70 -0.75 4.18 4.46 2r90B1 ILE 103 HB 0.27 0.11 0.08 -0.04 1.89 2.31 2r90B1 ILE 103 HG12 0.24 -0.07 -0.11 -0.04 1.49 1.51 2r90B1 ILE 103 HG13 0.09 -0.08 0.00 -0.04 1.21 1.18 2r90B1 ILE 103 HG23 0.14 -0.05 -0.28 -0.04 0.93 0.70 2r90B1 ILE 103 HD13 0.29 0.06 -0.08 -0.04 0.88 1.11 2r90B1 GLY 104 H -0.15 0.15 0.15 -0.55 8.43 8.04 2r90B1 GLY 104 HA2 -0.27 0.29 1.07 -0.51 4.01 4.58 2r90B1 GLY 104 HA3 -1.24 -0.03 0.25 -0.51 4.01 2.48 2r90B1 ILE 105 H -0.02 0.69 0.25 -0.55 8.25 8.61 2r90B1 ILE 105 HA 0.01 0.23 1.07 -0.75 4.18 4.73 2r90B1 ILE 105 HB -0.01 0.00 -0.10 -0.04 1.89 1.74 2r90B1 ILE 105 HG12 0.13 0.09 -0.05 -0.04 1.49 1.61 2r90B1 ILE 105 HG13 0.17 -0.08 -0.18 -0.04 1.21 1.08 2r90B1 ILE 105 HG23 0.04 0.01 -0.31 -0.04 0.93 0.63 2r90B1 ILE 105 HD13 0.20 0.00 -0.16 -0.04 0.88 0.88 2r90B1 SER 106 H -0.15 0.71 0.38 -0.55 8.46 8.85 2r90B1 SER 106 HA -0.01 0.22 1.07 -0.75 4.49 5.02 2r90B1 SER 106 HB2 -1.17 0.02 -0.21 -0.04 3.95 2.55 2r90B1 SER 106 HB3 -0.76 -0.02 -0.01 -0.04 3.93 3.10 2r90B1 PHE 107 H 0.35 0.62 0.37 -0.55 8.34 9.13 2r90B1 PHE 107 HA 0.01 0.15 0.91 -0.75 4.62 4.94 2r90B1 PHE 107 HB2 0.07 0.05 0.25 -0.04 3.15 3.47 2r90B1 PHE 107 HB3 0.04 0.00 -0.06 -0.04 3.06 3.00 2r90B1 PHE 107 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.08 2r90B1 PHE 107 HE2 0.02 -0.02 -0.20 -0.04 7.38 7.14 2r90B1 PHE 107 HZ 0.22 0.01 -0.12 -0.04 7.32 7.39 2r90B1 MET 108 H 0.07 0.74 0.33 -0.55 8.47 9.05 2r90B1 MET 108 HA 0.04 -0.09 0.58 -0.75 4.52 4.29 2r90B1 MET 108 HB2 -0.04 0.17 0.22 -0.04 2.15 2.45 2r90B1 MET 108 HB3 -0.01 -0.07 0.15 -0.04 2.03 2.06 2r90B1 MET 108 HG2 -0.11 0.06 -0.07 -0.04 2.63 2.46 2r90B1 MET 108 HG3 -0.10 -0.06 -0.04 -0.04 2.56 2.32 2r90B1 MET 108 HE3 -0.36 0.02 -0.05 -0.04 2.10 1.66 2r90B1 GLY 109 H 0.03 0.02 0.25 -0.55 8.43 8.18 2r90B1 GLY 109 HA2 -0.07 0.25 -0.18 -0.51 4.01 3.50 2r90B1 GLY 109 HA3 -0.07 0.11 0.52 -0.51 4.01 4.06 2r90B1 ASN 110 H -0.23 0.25 0.04 -0.55 8.53 8.05 2r90B1 ASN 110 HA 0.02 0.10 0.92 -0.75 4.76 5.05 2r90B1 ASN 110 HB2 -0.23 0.06 -0.02 -0.04 2.88 2.64 2r90B1 ASN 110 HB3 -0.12 0.08 0.10 -0.04 2.79 2.81 2r90B1 ASN 110 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.97 2r90B1 ASN 110 HD22 -0.05 0.11 0.01 -0.04 7.74 7.76 2r90B1 TYR 111 H 0.54 0.33 0.11 -0.55 8.29 8.72 2r90B1 TYR 111 HA 0.04 0.21 0.81 -0.75 4.56 4.86 2r90B1 TYR 111 HB2 -0.12 0.27 0.23 -0.04 3.06 3.40 2r90B1 TYR 111 HB3 -0.08 0.01 0.19 -0.04 2.98 3.05 2r90B1 TYR 111 HD2 0.05 0.15 -0.27 -0.04 7.15 7.04 2r90B1 TYR 111 HE2 0.10 0.05 -0.45 -0.04 6.85 6.50 2r90B1 MET 112 H 0.05 0.25 -0.33 -0.55 8.47 7.89 2r90B1 MET 112 HA 0.01 -0.16 0.71 -0.75 4.52 4.33 2r90B1 MET 112 HB2 0.04 0.04 0.10 -0.04 2.15 2.28 2r90B1 MET 112 HB3 0.02 0.09 0.01 -0.04 2.03 2.10 2r90B1 MET 112 HG2 0.11 -0.04 0.02 -0.04 2.63 2.67 2r90B1 MET 112 HG3 0.04 0.09 0.04 -0.04 2.56 2.69 2r90B1 MET 112 HE3 -0.03 -0.07 0.15 -0.04 2.10 2.10 2r90B1 ASN 113 H 0.01 0.16 -0.05 -0.55 8.53 8.10 2r90B1 ASN 113 HA 0.01 0.22 0.84 -0.75 4.76 5.08 2r90B1 ASN 113 HB2 0.00 0.02 0.23 -0.04 2.88 3.09 2r90B1 ASN 113 HB3 0.00 0.04 0.15 -0.04 2.79 2.95 2r90B1 ASN 113 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 2r90B1 ASN 113 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 2r90B1 ARG 114 H 0.06 0.27 -0.24 -0.55 8.46 7.99 2r90B1 ARG 114 HA 0.03 0.11 0.50 -0.75 4.34 4.22 2r90B1 ARG 114 HB2 -0.04 -0.04 -0.09 -0.04 1.90 1.69 2r90B1 ARG 114 HB3 0.03 0.06 -0.14 -0.04 1.80 1.71 2r90B1 ARG 114 HG2 -0.01 -0.00 0.14 -0.04 1.67 1.75 2r90B1 ARG 114 HG3 -0.00 0.16 0.06 -0.04 1.67 1.84 2r90B1 ARG 114 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 2r90B1 ARG 114 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2r90B1 VAL 115 H 0.05 0.18 0.10 -0.55 8.24 8.02 2r90B1 VAL 115 HA 0.04 0.18 0.83 -0.75 4.13 4.43 2r90B1 VAL 115 HB 0.00 0.05 -0.10 -0.04 2.12 2.03 2r90B1 VAL 115 HG13 -0.04 0.02 -0.01 -0.04 0.97 0.90 2r90B1 VAL 115 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2r90B1 PRO 116 HA 0.06 0.10 0.57 -0.51 4.44 4.66 2r90B1 PRO 116 HB2 -0.09 0.01 -0.04 -0.04 2.28 2.12 2r90B1 PRO 116 HB3 -0.13 0.01 0.02 -0.04 2.02 1.88 2r90B1 PRO 116 HG2 -0.70 0.05 0.01 -0.04 2.03 1.35 2r90B1 PRO 116 HG3 -1.48 0.03 -0.08 -0.04 2.03 0.47 2r90B1 PRO 116 HD2 -0.19 0.12 0.15 -0.04 3.68 3.72 2r90B1 PRO 116 HD3 -0.17 0.17 0.13 -0.04 3.65 3.73 2r90B1 PRO 117 HA 0.02 0.18 0.47 -0.51 4.44 4.60 2r90B1 PRO 117 HB2 0.04 -0.14 0.17 -0.04 2.28 2.31 2r90B1 PRO 117 HB3 0.03 0.09 0.17 -0.04 2.02 2.27 2r90B1 PRO 117 HG2 0.03 0.11 0.18 -0.04 2.03 2.32 2r90B1 PRO 117 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 2r90B1 PRO 117 HD2 0.08 0.03 0.29 -0.04 3.68 4.04 2r90B1 PRO 117 HD3 0.07 0.24 0.29 -0.04 3.65 4.21 2r90B1 PRO 118 HA 0.05 0.08 0.42 -0.51 4.44 4.49 2r90B1 PRO 118 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 2r90B1 PRO 118 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2r90B1 PRO 118 HG2 0.02 0.07 0.08 -0.04 2.03 2.16 2r90B1 PRO 118 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 2r90B1 PRO 118 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 2r90B1 PRO 118 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 2r90B1 ARG 119 H 0.03 0.10 -0.37 -0.55 8.46 7.68 2r90B1 ARG 119 HA 0.02 0.12 0.49 -0.75 4.34 4.22 2r90B1 ARG 119 HB2 0.01 0.11 0.04 -0.04 1.90 2.02 2r90B1 ARG 119 HB3 0.02 0.03 0.06 -0.04 1.80 1.86 2r90B1 ARG 119 HG2 0.03 -0.10 0.03 -0.04 1.67 1.58 2r90B1 ARG 119 HG3 0.04 -0.04 -0.13 -0.04 1.67 1.50 2r90B1 ARG 119 HD2 0.02 0.07 -0.37 -0.04 3.22 2.90 2r90B1 ARG 119 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 2r90B1 ALA 120 H 0.06 0.20 -0.18 -0.55 8.40 7.95 2r90B1 ALA 120 HA 0.03 0.08 0.41 -0.75 4.34 4.10 2r90B1 ALA 120 HB3 0.15 0.01 0.05 -0.04 1.41 1.59 2r90B1 LEU 121 H 0.15 0.39 -0.18 -0.55 8.37 8.18 2r90B1 LEU 121 HA 0.43 0.00 0.27 -0.75 4.35 4.30 2r90B1 LEU 121 HB2 0.13 0.06 0.05 -0.04 1.64 1.84 2r90B1 LEU 121 HB3 0.33 -0.01 0.02 -0.04 1.64 1.94 2r90B1 LEU 121 HG 0.11 0.10 -0.13 -0.04 1.64 1.68 2r90B1 LEU 121 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 2r90B1 LEU 121 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 2r90B1 ARG 122 H 0.05 0.52 -0.41 -0.55 8.46 8.07 2r90B1 ARG 122 HA -0.06 -0.01 0.46 -0.75 4.34 3.98 2r90B1 ARG 122 HB2 0.00 0.24 0.22 -0.04 1.90 2.32 2r90B1 ARG 122 HB3 -0.02 0.05 0.08 -0.04 1.80 1.87 2r90B1 ARG 122 HG2 -0.04 -0.00 -0.02 -0.04 1.67 1.57 2r90B1 ARG 122 HG3 -0.05 -0.04 0.04 -0.04 1.67 1.58 2r90B1 ARG 122 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2r90B1 ARG 122 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2r90B1 ALA 123 H -0.01 0.81 0.03 -0.55 8.40 8.69 2r90B1 ALA 123 HA -0.05 0.03 0.32 -0.75 4.34 3.88 2r90B1 ALA 123 HB3 -0.05 0.03 -0.07 -0.04 1.41 1.28 2r90B1 ALA 124 H 0.00 0.46 -0.49 -0.55 8.40 7.83 2r90B1 ALA 124 HA -0.07 0.02 0.38 -0.75 4.34 3.92 2r90B1 ALA 124 HB3 0.23 0.01 -0.01 -0.04 1.41 1.60 2r90B1 GLN 125 H -0.18 0.61 0.07 -0.55 8.47 8.43 2r90B1 GLN 125 HA -0.40 -0.01 0.40 -0.75 4.36 3.60 2r90B1 GLN 125 HB2 -0.31 0.18 0.25 -0.04 2.15 2.23 2r90B1 GLN 125 HB3 -0.31 -0.03 0.01 -0.04 2.02 1.65 2r90B1 GLN 125 HG2 -0.79 -0.04 0.07 -0.04 2.40 1.60 2r90B1 GLN 125 HG3 -1.59 -0.03 0.07 -0.04 2.39 0.80 2r90B1 GLN 125 HE21 -0.16 -0.07 -0.08 -0.04 6.97 6.61 2r90B1 GLN 125 HE22 -0.26 0.35 -0.05 -0.04 7.69 7.68 2r90B1 ASN 126 H -0.11 0.76 -0.23 -0.55 8.53 8.41 2r90B1 ASN 126 HA -0.09 0.01 0.54 -0.75 4.76 4.46 2r90B1 ASN 126 HB2 -0.07 -0.07 0.08 -0.04 2.88 2.78 2r90B1 ASN 126 HB3 -0.07 0.20 0.04 -0.04 2.79 2.92 2r90B1 ASN 126 HD21 -0.05 0.12 -0.11 -0.04 7.03 6.95 2r90B1 ASN 126 HD22 -0.07 0.31 -0.07 -0.04 7.74 7.87 2r90B1 LEU 127 H -0.09 0.44 -0.37 -0.55 8.37 7.80 2r90B1 LEU 127 HA -0.05 0.01 0.41 -0.75 4.35 3.97 2r90B1 LEU 127 HB2 -0.15 0.10 0.08 -0.04 1.64 1.64 2r90B1 LEU 127 HB3 -0.12 0.14 0.13 -0.04 1.64 1.76 2r90B1 LEU 127 HG -0.12 -0.03 -0.32 -0.04 1.64 1.13 2r90B1 LEU 127 HD13 -0.45 -0.02 -0.12 -0.04 0.93 0.30 2r90B1 LEU 127 HD23 -0.69 -0.02 -0.19 -0.04 0.89 -0.06 2r90B1 LEU 128 H -0.08 0.44 -0.24 -0.55 8.37 7.94 2r90B1 LEU 128 HA -0.05 0.05 0.41 -0.75 4.35 4.01 2r90B1 LEU 128 HB2 -0.12 0.13 0.04 -0.04 1.64 1.65 2r90B1 LEU 128 HB3 -0.53 0.00 -0.01 -0.04 1.64 1.07 2r90B1 LEU 128 HG -0.05 0.18 -0.01 -0.04 1.64 1.72 2r90B1 LEU 128 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 2r90B1 LEU 128 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 2r90B1 ALA 129 H -0.09 0.30 -0.26 -0.55 8.40 7.80 2r90B1 ALA 129 HA -0.06 0.05 0.51 -0.75 4.34 4.08 2r90B1 ALA 129 HB3 -0.07 0.05 0.15 -0.04 1.41 1.50 2r90B1 CYS 130 H -0.08 0.47 -0.13 -0.55 8.50 8.22 2r90B1 CYS 130 HA -0.12 0.01 0.37 -0.75 4.58 4.09 2r90B1 CYS 130 HB2 -0.04 0.11 0.24 -0.04 2.97 3.24 2r90B1 CYS 130 HB3 -0.02 0.09 0.17 -0.04 2.97 3.18 2r90B1 GLY 131 H -0.23 0.15 -0.83 -0.55 8.43 6.97 2r90B1 GLY 131 HA2 -1.69 0.00 0.35 -0.51 4.01 2.17 2r90B1 GLY 131 HA3 -0.76 0.08 0.24 -0.51 4.01 3.05 2r90B1 VAL 132 H -0.25 0.59 -0.00 -0.55 8.24 8.03 2r90B1 VAL 132 HA -0.14 0.21 0.37 -0.75 4.13 3.82 2r90B1 VAL 132 HB -0.06 0.07 0.21 -0.04 2.12 2.31 2r90B1 VAL 132 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.77 2r90B1 VAL 132 HG23 0.07 0.04 -0.12 -0.04 0.95 0.90 2r90B1 ALA 133 H -0.14 0.59 -0.04 -0.55 8.40 8.26 2r90B1 ALA 133 HA -0.08 -0.02 0.30 -0.75 4.34 3.79 2r90B1 ALA 133 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 2r90B1 LEU 134 H -0.30 0.35 -0.63 -0.55 8.37 7.24 2r90B1 LEU 134 HA -0.14 0.05 0.60 -0.75 4.35 4.10 2r90B1 LEU 134 HB2 -0.57 0.08 0.15 -0.04 1.64 1.26 2r90B1 LEU 134 HB3 -0.26 -0.06 0.01 -0.04 1.64 1.29 2r90B1 LEU 134 HG -0.32 0.26 0.03 -0.04 1.64 1.57 2r90B1 LEU 134 HD13 -0.27 -0.04 -0.07 -0.04 0.93 0.52 2r90B1 LEU 134 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.65 2r90B1 GLY 135 H -0.20 0.61 0.04 -0.55 8.43 8.34 2r90B1 GLY 135 HA2 -0.08 0.03 0.31 -0.51 4.01 3.75 2r90B1 GLY 135 HA3 -0.07 0.10 0.73 -0.51 4.01 4.25 2r90B1 ALA 136 H -0.32 0.30 0.03 -0.55 8.40 7.87 2r90B1 ALA 136 HA -0.04 0.11 0.49 -0.75 4.34 4.14 2r90B1 ALA 136 HB3 -0.48 0.00 0.04 -0.04 1.41 0.93 2r90B1 LEU 137 H -0.22 0.22 -0.16 -0.55 8.37 7.66 2r90B1 LEU 137 HA 0.01 0.19 0.79 -0.75 4.35 4.59 2r90B1 LEU 137 HB2 -0.28 -0.18 -0.39 -0.04 1.64 0.75 2r90B1 LEU 137 HB3 -0.13 0.16 -0.25 -0.04 1.64 1.37 2r90B1 LEU 137 HG 0.08 -0.04 -0.21 -0.04 1.64 1.43 2r90B1 LEU 137 HD13 -0.35 -0.03 -0.07 -0.04 0.93 0.44 2r90B1 LEU 137 HD23 0.02 0.10 -0.02 -0.04 0.89 0.96 2r90B1 ARG 138 H 0.07 0.26 -0.13 -0.55 8.46 8.10 2r90B1 ARG 138 HA 0.03 0.05 0.39 -0.75 4.34 4.06 2r90B1 ARG 138 HB2 0.07 0.09 -0.09 -0.04 1.90 1.93 2r90B1 ARG 138 HB3 0.05 -0.07 -0.21 -0.04 1.80 1.53 2r90B1 ARG 138 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.61 2r90B1 ARG 138 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.52 2r90B1 ARG 138 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 2r90B1 ARG 138 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2r90B1 SER 139 H 0.05 0.13 0.11 -0.55 8.46 8.21 2r90B1 SER 139 HA 0.20 0.07 0.38 -0.75 4.49 4.39 2r90B1 SER 139 HB2 0.06 0.00 0.01 -0.04 3.95 3.98 2r90B1 SER 139 HB3 0.05 0.03 0.09 -0.04 3.93 4.06 2r90B1 ASN 140 H 0.04 0.03 -0.28 -0.55 8.53 7.77 2r90B1 ASN 140 HA -0.14 0.13 0.60 -0.75 4.76 4.60 2r90B1 ASN 140 HB2 -0.08 0.05 0.09 -0.04 2.88 2.90 2r90B1 ASN 140 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.72 2r90B1 ASN 140 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 2r90B1 ASN 140 HD22 -0.04 0.04 0.07 -0.04 7.74 7.76 2r90B1 TYR 141 H 0.01 0.35 -0.30 -0.55 8.29 7.80 2r90B1 TYR 141 HA 0.00 0.20 0.89 -0.75 4.56 4.90 2r90B1 TYR 141 HB2 0.12 0.03 -0.05 -0.04 3.06 3.13 2r90B1 TYR 141 HB3 0.09 0.31 -0.02 -0.04 2.98 3.31 2r90B1 TYR 141 HD2 0.17 0.09 -0.21 -0.04 7.15 7.16 2r90B1 TYR 141 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 2r90B1 GLU 142 H 0.09 0.65 0.33 -0.55 8.60 9.12 2r90B1 GLU 142 HA 0.07 0.32 1.04 -0.75 4.29 4.96 2r90B1 GLU 142 HB2 0.06 -0.09 0.06 -0.04 2.09 2.07 2r90B1 GLU 142 HB3 0.04 0.03 -0.02 -0.04 1.99 2.01 2r90B1 GLU 142 HG2 -0.08 0.02 -0.37 -0.04 2.34 1.86 2r90B1 GLU 142 HG3 -0.21 0.06 0.00 -0.04 2.34 2.15 2r90B1 VAL 143 H 0.23 0.60 0.13 -0.55 8.24 8.66 2r90B1 VAL 143 HA 0.31 0.18 0.84 -0.75 4.13 4.70 2r90B1 VAL 143 HB 0.41 -0.01 -0.15 -0.04 2.12 2.32 2r90B1 VAL 143 HG13 0.32 -0.02 -0.18 -0.04 0.97 1.05 2r90B1 VAL 143 HG23 0.57 -0.01 -0.12 -0.04 0.95 1.36 2r90B1 LYS 144 H 0.16 0.59 0.39 -0.55 8.42 9.01 2r90B1 LYS 144 HA 0.02 0.15 0.91 -0.75 4.32 4.64 2r90B1 LYS 144 HB2 -0.13 -0.04 -0.01 -0.04 1.87 1.66 2r90B1 LYS 144 HB3 -0.20 0.06 0.02 -0.04 1.79 1.64 2r90B1 LYS 144 HG2 0.10 0.02 -0.37 -0.04 1.46 1.16 2r90B1 LYS 144 HG3 -0.16 -0.01 -0.12 -0.04 1.46 1.12 2r90B1 LYS 144 HD2 -0.24 0.02 -0.09 -0.04 1.69 1.34 2r90B1 LYS 144 HD3 -0.11 0.01 0.04 -0.04 1.68 1.58 2r90B1 LYS 144 HE2 0.07 -0.01 -0.16 -0.04 2.99 2.85 2r90B1 LYS 144 HE3 0.20 -0.00 -0.11 -0.04 2.99 3.04 2r90B1 GLY 145 H 0.25 0.14 0.20 -0.55 8.43 8.47 2r90B1 GLY 145 HA2 0.10 0.14 0.89 -0.51 4.01 4.64 2r90B1 GLY 145 HA3 0.28 0.01 0.39 -0.51 4.01 4.19 2r90B1 HIS 146 H 0.11 0.28 0.25 -0.55 8.41 8.51 2r90B1 HIS 146 HA -0.05 0.05 0.33 -0.75 4.63 4.21 2r90B1 HIS 146 HB2 0.02 0.15 0.12 -0.04 3.26 3.51 2r90B1 HIS 146 HB3 -0.03 0.21 -0.14 -0.04 3.20 3.19 2r90B1 HIS 146 HD2 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2r90B1 HIS 146 HE1 0.19 0.00 -0.03 -0.04 7.75 7.88 2r90B1 ARG 147 H -0.09 0.21 0.08 -0.55 8.46 8.11 2r90B1 ARG 147 HA -0.13 0.13 0.49 -0.75 4.34 4.08 2r90B1 ARG 147 HB2 -0.37 -0.10 0.04 -0.04 1.90 1.43 2r90B1 ARG 147 HB3 -0.25 0.02 0.07 -0.04 1.80 1.60 2r90B1 ARG 147 HG2 -0.27 0.24 0.08 -0.04 1.67 1.68 2r90B1 ARG 147 HG3 -0.35 -0.04 0.17 -0.04 1.67 1.41 2r90B1 ARG 147 HD2 -1.72 -0.05 -0.04 -0.04 3.22 1.37 2r90B1 ARG 147 HD3 -0.64 0.01 -0.02 -0.04 3.22 2.53 2r90B1 ASP 148 H -0.02 -0.03 -0.35 -0.55 8.40 7.45 2r90B1 ASP 148 HA -0.00 0.01 0.35 -0.75 4.63 4.22 2r90B1 ASP 148 HB2 -0.04 0.22 0.14 -0.04 2.71 2.99 2r90B1 ASP 148 HB3 -0.05 0.03 0.06 -0.04 2.70 2.70 2r90B1 VAL 149 H -0.12 0.50 -0.32 -0.55 8.24 7.74 2r90B1 VAL 149 HA -0.14 0.21 1.08 -0.75 4.13 4.52 2r90B1 VAL 149 HB -1.17 -0.07 0.08 -0.04 2.12 0.92 2r90B1 VAL 149 HG13 -1.35 -0.01 -0.14 -0.04 0.97 -0.57 2r90B1 VAL 149 HG23 -0.21 0.02 -0.04 -0.04 0.95 0.67 2r90B1 GLN 150 H -0.02 0.47 0.14 -0.55 8.47 8.51 2r90B1 GLN 150 HA 0.05 0.17 0.78 -0.75 4.36 4.60 2r90B1 GLN 150 HB2 0.14 -0.03 -0.16 -0.04 2.15 2.06 2r90B1 GLN 150 HB3 -0.02 -0.06 -0.22 -0.04 2.02 1.67 2r90B1 GLN 150 HG2 0.07 -0.03 0.02 -0.04 2.40 2.42 2r90B1 GLN 150 HG3 0.12 0.17 -0.02 -0.04 2.39 2.62 2r90B1 GLN 150 HE21 0.11 -0.18 -0.47 -0.04 6.97 6.39 2r90B1 GLN 150 HE22 0.10 0.00 -0.17 -0.04 7.69 7.58 2r90B1 PRO 151 HA -0.03 0.12 0.61 -0.51 4.44 4.63 2r90B1 PRO 151 HB2 -0.01 -0.01 0.16 -0.04 2.28 2.37 2r90B1 PRO 151 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2r90B1 PRO 151 HG2 -0.00 -0.01 0.16 -0.04 2.03 2.14 2r90B1 PRO 151 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2r90B1 PRO 151 HD2 0.03 0.07 0.13 -0.04 3.68 3.87 2r90B1 PRO 151 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 2r90B1 THR 152 H -0.10 0.55 0.15 -0.55 8.28 8.33 2r90B1 THR 152 HA -0.09 0.13 0.73 -0.75 4.39 4.40 2r90B1 THR 152 HB -0.25 0.13 -0.25 -0.04 4.32 3.90 2r90B1 THR 152 HG23 -0.64 0.03 -0.31 -0.04 1.22 0.27 2r90B1 LEU 153 H -0.06 0.17 0.13 -0.55 8.37 8.06 2r90B1 LEU 153 HA -0.09 0.17 0.56 -0.75 4.35 4.23 2r90B1 LEU 153 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 2r90B1 LEU 153 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 2r90B1 LEU 153 HG -0.00 -0.11 0.11 -0.04 1.64 1.59 2r90B1 LEU 153 HD13 -0.04 0.02 0.05 -0.04 0.93 0.92 2r90B1 LEU 153 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 2r90B1 SER 154 H -0.09 0.08 -0.27 -0.55 8.46 7.63 2r90B1 SER 154 HA -0.28 0.05 0.52 -0.75 4.49 4.03 2r90B1 SER 154 HB2 0.53 -0.04 0.14 -0.04 3.95 4.54 2r90B1 SER 154 HB3 0.23 0.05 0.06 -0.04 3.93 4.22 2r90B1 PRO 155 HA -0.22 -0.07 0.22 -0.51 4.44 3.86 2r90B1 PRO 155 HB2 -0.17 0.10 -0.24 -0.04 2.28 1.94 2r90B1 PRO 155 HB3 -0.18 0.05 -0.09 -0.04 2.02 1.76 2r90B1 PRO 155 HG2 -0.01 0.09 0.02 -0.04 2.03 2.10 2r90B1 PRO 155 HG3 -0.00 0.19 -0.10 -0.04 2.03 2.08 2r90B1 PRO 155 HD2 -0.11 0.15 0.08 -0.04 3.68 3.77 2r90B1 PRO 155 HD3 -0.00 -0.08 0.70 -0.04 3.65 4.22 2r90B1 GLY 156 H -0.26 0.24 -0.09 -0.55 8.43 7.77 2r90B1 GLY 156 HA2 -0.15 0.12 0.32 -0.51 4.01 3.79 2r90B1 GLY 156 HA3 -0.20 0.02 0.50 -0.51 4.01 3.82 2r90B1 ASP 157 H -0.04 0.12 0.22 -0.55 8.40 8.16 2r90B1 ASP 157 HA 0.00 0.06 0.41 -0.75 4.63 4.35 2r90B1 ASP 157 HB2 -0.01 0.14 0.34 -0.04 2.71 3.14 2r90B1 ASP 157 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 2r90B1 ARG 158 H -0.00 0.28 0.07 -0.55 8.46 8.26 2r90B1 ARG 158 HA -0.04 0.01 0.36 -0.75 4.34 3.92 2r90B1 ARG 158 HB2 0.03 0.02 -0.07 -0.04 1.90 1.84 2r90B1 ARG 158 HB3 0.02 0.12 -0.04 -0.04 1.80 1.86 2r90B1 ARG 158 HG2 0.01 -0.04 -0.34 -0.04 1.67 1.25 2r90B1 ARG 158 HG3 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2r90B1 ARG 158 HD2 0.02 -0.23 -0.28 -0.04 3.22 2.69 2r90B1 ARG 158 HD3 0.00 0.01 -0.18 -0.04 3.22 3.01 2r90B1 LEU 159 H -0.06 0.29 -0.21 -0.55 8.37 7.84 2r90B1 LEU 159 HA -0.30 0.04 0.50 -0.75 4.35 3.84 2r90B1 LEU 159 HB2 -0.41 -0.02 0.07 -0.04 1.64 1.24 2r90B1 LEU 159 HB3 -0.25 0.11 -0.10 -0.04 1.64 1.35 2r90B1 LEU 159 HG -0.54 -0.01 -0.08 -0.04 1.64 0.97 2r90B1 LEU 159 HD13 -0.68 -0.01 0.08 -0.04 0.93 0.27 2r90B1 LEU 159 HD23 -1.20 -0.00 -0.01 -0.04 0.89 -0.36 2r90B1 TYR 160 H -0.04 0.52 -0.35 -0.55 8.29 7.87 2r90B1 TYR 160 HA -0.30 -0.02 0.49 -0.75 4.56 3.98 2r90B1 TYR 160 HB2 -0.17 -0.03 0.02 -0.04 3.06 2.84 2r90B1 TYR 160 HB3 -0.15 0.16 0.16 -0.04 2.98 3.10 2r90B1 TYR 160 HD2 -0.13 -0.02 -0.01 -0.04 7.15 6.94 2r90B1 TYR 160 HE2 -0.01 -0.04 0.00 -0.04 6.85 6.76 2r90B1 GLU 161 H -0.12 0.53 -0.03 -0.55 8.60 8.44 2r90B1 GLU 161 HA -0.25 0.02 0.36 -0.75 4.29 3.67 2r90B1 GLU 161 HB2 -0.10 0.13 0.21 -0.04 2.09 2.28 2r90B1 GLU 161 HB3 -0.14 -0.00 0.03 -0.04 1.99 1.84 2r90B1 GLU 161 HG2 -0.09 -0.01 -0.01 -0.04 2.34 2.19 2r90B1 GLU 161 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.24 2r90B1 ILE 162 H -0.26 0.32 -0.20 -0.55 8.25 7.57 2r90B1 ILE 162 HA -0.20 0.04 0.42 -0.75 4.18 3.69 2r90B1 ILE 162 HB -0.33 0.10 0.12 -0.04 1.89 1.75 2r90B1 ILE 162 HG12 -0.08 -0.03 0.03 -0.04 1.49 1.37 2r90B1 ILE 162 HG13 -0.14 0.05 0.09 -0.04 1.21 1.16 2r90B1 ILE 162 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2r90B1 ILE 162 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.72 2r90B1 ILE 163 H -0.65 0.41 -0.13 -0.55 8.25 7.34 2r90B1 ILE 163 HA -1.65 -0.02 0.41 -0.75 4.18 2.17 2r90B1 ILE 163 HB -0.82 -0.01 0.08 -0.04 1.89 1.10 2r90B1 ILE 163 HG12 -0.55 0.11 0.16 -0.04 1.49 1.17 2r90B1 ILE 163 HG13 -0.85 0.11 -0.17 -0.04 1.21 0.26 2r90B1 ILE 163 HG23 -1.30 0.03 0.04 -0.04 0.93 -0.34 2r90B1 ILE 163 HD13 -0.13 -0.04 -0.05 -0.04 0.88 0.61 2r90B1 GLN 164 H -0.63 0.33 -0.57 -0.55 8.47 7.05 2r90B1 GLN 164 HA -1.05 0.05 0.45 -0.75 4.36 3.05 2r90B1 GLN 164 HB2 -0.51 0.23 0.14 -0.04 2.15 1.97 2r90B1 GLN 164 HB3 -0.26 -0.03 -0.06 -0.04 2.02 1.63 2r90B1 GLN 164 HG2 -0.20 -0.03 -0.00 -0.04 2.40 2.13 2r90B1 GLN 164 HG3 -1.11 -0.02 -0.00 -0.04 2.39 1.22 2r90B1 GLN 164 HE21 -1.08 -0.09 -0.07 -0.04 6.97 5.69 2r90B1 GLN 164 HE22 -1.25 -0.03 -0.03 -0.04 7.69 6.34 2r90B1 THR 165 H -0.24 0.26 -0.15 -0.55 8.28 7.60 2r90B1 THR 165 HA 0.01 -0.02 0.33 -0.75 4.39 3.95 2r90B1 THR 165 HB 0.18 0.05 0.20 -0.04 4.32 4.70 2r90B1 THR 165 HG23 0.12 -0.04 -0.12 -0.04 1.22 1.14 2r90B1 TRP 166 H 0.21 0.11 -0.20 -0.55 7.97 7.54 2r90B1 TRP 166 HA 0.01 -0.11 0.33 -0.75 4.62 4.10 2r90B1 TRP 166 HB2 0.06 0.30 0.08 -0.04 3.23 3.63 2r90B1 TRP 166 HB3 0.07 -0.13 0.04 -0.04 3.23 3.17 2r90B1 TRP 166 HD1 -0.03 -0.04 0.01 -0.04 7.22 7.12 2r90B1 TRP 166 HE1 -0.04 -0.04 -0.06 -0.04 10.20 10.03 2r90B1 TRP 166 HE3 0.12 0.03 -0.04 -0.04 7.59 7.66 2r90B1 TRP 166 HZ2 0.04 -0.05 -0.00 -0.04 7.44 7.39 2r90B1 TRP 166 HZ3 0.13 0.02 -0.10 -0.04 7.13 7.13 2r90B1 TRP 166 HH2 0.21 -0.05 -0.07 -0.04 7.19 7.24 2r90B1 SER 167 H 0.14 0.03 0.20 -0.55 8.46 8.28 2r90B1 SER 167 HA 0.12 0.19 0.55 -0.75 4.49 4.60 2r90B1 SER 167 HB2 0.12 0.03 0.06 -0.04 3.95 4.12 2r90B1 SER 167 HB3 0.07 0.00 0.16 -0.04 3.93 4.12 2r90B1 HIS 168 H 0.29 -0.05 -0.10 -0.55 8.41 8.00 2r90B1 HIS 168 HA -0.04 0.20 0.63 -0.75 4.63 4.66 2r90B1 HIS 168 HB2 0.01 -0.12 0.06 -0.04 3.26 3.17 2r90B1 HIS 168 HB3 -0.15 0.07 0.22 -0.04 3.20 3.30 2r90B1 HIS 168 HD2 -0.14 -0.15 -0.10 -0.04 6.97 6.53 2r90B1 HIS 168 HE1 -0.58 0.31 0.21 -0.04 7.75 7.65 2r90B1 TYR 169 H 0.35 0.31 -0.55 -0.55 8.29 7.85 2r90B1 TYR 169 HA 0.13 0.02 0.47 -0.75 4.56 4.42 2r90B1 TYR 169 HB2 0.06 0.19 0.16 -0.04 3.06 3.42 2r90B1 TYR 169 HB3 0.04 0.17 0.05 -0.04 2.98 3.20 2r90B1 TYR 169 HD2 -0.03 0.00 -0.12 -0.04 7.15 6.96 2r90B1 TYR 169 HE2 -0.03 -0.18 -0.04 -0.04 6.85 6.56 2r90B1 ARG 170 H -0.85 0.39 0.34 -0.55 8.46 7.79 2r90B1 ARG 170 HA -0.22 0.24 1.13 -0.75 4.34 4.73 2r90B1 ARG 170 HB2 -0.08 0.05 -0.03 -0.04 1.90 1.80 2r90B1 ARG 170 HB3 -0.07 -0.04 -0.09 -0.04 1.80 1.56 2r90B1 ARG 170 HG2 -0.05 0.20 -0.23 -0.04 1.67 1.55 2r90B1 ARG 170 HG3 -0.00 -0.05 -0.06 -0.04 1.67 1.52 2r90B1 ARG 170 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 2r90B1 ARG 170 HD3 -0.07 -0.05 0.21 -0.04 3.22 3.27 2r90B1 ALA 171 H -0.10 0.19 0.07 -0.55 8.40 8.02 2r90B1 ALA 171 HA -0.06 0.12 0.33 -0.75 4.34 3.97 2r90B1 ALA 171 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46