============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 3 1.040 28.017 -12.711 0.130 -99.200 -91.000 TRP6 3 1.020 28.947 -14.860 0.243 -99.200 -91.000 HIS 10 0.900 14.230 -19.046 -7.699 -99.200 -91.000 PHE 12 1.000 22.001 -14.121 -4.113 -99.200 -91.000 HIS 20 0.900 15.223 -5.342 -16.913 -99.200 -91.000 TYR 27 0.840 16.020 -16.548 -14.868 -99.200 -91.000 PHE 30 1.000 10.592 -20.854 -16.385 -99.200 -91.000 TYR 48 0.840 28.757 -17.336 -26.151 -99.200 -91.000 HIS 55 0.900 17.127 -20.610 -24.717 -99.200 -91.000 TYR 58 0.840 16.729 -30.898 -23.530 -99.200 -91.000 PHE 68 1.000 25.223 -13.613 -14.240 -99.200 -91.000 PHE 73 1.000 38.216 -16.756 -14.483 -99.200 -91.000 PHE 87 1.000 31.974 -13.752 -29.532 -99.200 -91.000 TYR 91 0.840 29.257 -18.409 -31.021 -99.200 -91.000 PHE 95 1.000 22.531 -18.547 -24.039 -99.200 -91.000 PHE 98 1.000 21.382 -12.165 -16.320 -99.200 -91.000 HIS 109 0.900 25.516 -10.505 -9.021 -99.200 -91.000 TRP 112 1.040 28.329 -15.588 -10.888 -99.200 -91.000 TRP6 112 1.020 29.298 -17.405 -12.049 -99.200 -91.000 TRP 114 1.040 23.426 -18.562 -2.088 -99.200 -91.000 TRP6 114 1.020 22.457 -19.835 -3.820 -99.200 -91.000 TRP 131 1.040 40.338 -20.051 -18.746 -99.200 -91.000 TRP6 131 1.020 42.168 -18.845 -17.885 -99.200 -91.000 PHE 133 1.000 32.617 -19.997 -22.295 -99.200 -91.000 PHE 136 1.000 28.555 -22.538 -9.854 -99.200 -91.000 TYR 148 0.840 27.297 -30.035 -14.934 -99.200 -91.000 HIS 163 0.900 16.604 -35.931 -10.215 -99.200 -91.000 TYR 164 0.840 18.066 -31.677 -11.085 -99.200 -91.000 PHE 165 1.000 14.296 -30.291 -18.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2obiA1 ASP 6 HA 0.21 -0.26 0.24 -0.75 4.63 4.06 2obiA1 ASP 6 HB2 -0.07 0.08 0.03 -0.04 2.71 2.71 2obiA1 ASP 6 HB3 -0.15 -0.08 0.13 -0.04 2.70 2.56 2obiA1 ASP 7 H 0.05 0.14 0.02 -0.55 8.40 8.05 2obiA1 ASP 7 HA -0.15 0.06 0.27 -0.75 4.63 4.06 2obiA1 ASP 7 HB2 -0.07 -0.02 0.17 -0.04 2.71 2.75 2obiA1 ASP 7 HB3 -0.05 0.07 0.03 -0.04 2.70 2.71 2obiA1 TRP 8 H 0.16 0.19 0.09 -0.55 7.97 7.85 2obiA1 TRP 8 HA 0.13 0.08 0.25 -0.75 4.62 4.33 2obiA1 TRP 8 HB2 0.36 0.10 0.02 -0.04 3.23 3.67 2obiA1 TRP 8 HB3 0.23 -0.00 0.06 -0.04 3.23 3.47 2obiA1 TRP 8 HD1 0.06 0.08 0.04 -0.04 7.22 7.37 2obiA1 TRP 8 HE1 0.04 0.09 0.00 -0.04 10.20 10.29 2obiA1 TRP 8 HE3 0.29 0.00 -0.48 -0.04 7.59 7.36 2obiA1 TRP 8 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.38 2obiA1 TRP 8 HZ3 0.04 0.13 -0.27 -0.04 7.13 6.99 2obiA1 TRP 8 HH2 0.02 0.02 -0.10 -0.04 7.19 7.09 2obiA1 ARG 9 H -0.91 0.02 -0.34 -0.55 8.46 6.68 2obiA1 ARG 9 HA -0.06 0.13 0.23 -0.75 4.34 3.89 2obiA1 ARG 9 HB2 -1.43 -0.05 0.03 -0.04 1.90 0.41 2obiA1 ARG 9 HB3 -0.46 0.00 -0.04 -0.04 1.80 1.26 2obiA1 ARG 9 HG2 -0.18 0.06 0.01 -0.04 1.67 1.52 2obiA1 ARG 9 HG3 -0.35 0.03 0.01 -0.04 1.67 1.33 2obiA1 ARG 9 HD2 -0.32 -0.03 -0.04 -0.04 3.22 2.80 2obiA1 ARG 9 HD3 -0.16 0.02 -0.03 -0.04 3.22 3.02 2obiA1 CYS 10 H -0.08 0.27 -0.33 -0.55 8.50 7.80 2obiA1 CYS 10 HA 0.02 0.17 0.57 -0.75 4.58 4.59 2obiA1 CYS 10 HB2 -0.05 0.07 0.05 -0.04 2.97 2.99 2obiA1 CYS 10 HB3 -0.02 -0.02 0.10 -0.04 2.97 2.99 2obiA1 ALA 11 H 0.16 0.32 -0.34 -0.55 8.40 8.00 2obiA1 ALA 11 HA -0.09 -0.02 0.49 -0.75 4.34 3.97 2obiA1 ALA 11 HB3 -0.37 0.00 0.06 -0.04 1.41 1.06 2obiA1 ARG 12 H -0.06 0.04 0.19 -0.55 8.46 8.08 2obiA1 ARG 12 HA 0.32 0.27 0.84 -0.75 4.34 5.02 2obiA1 ARG 12 HB2 0.08 0.08 0.01 -0.04 1.90 2.02 2obiA1 ARG 12 HB3 0.04 -0.05 0.07 -0.04 1.80 1.82 2obiA1 ARG 12 HG2 0.09 -0.02 0.06 -0.04 1.67 1.76 2obiA1 ARG 12 HG3 0.13 0.03 0.13 -0.04 1.67 1.91 2obiA1 ARG 12 HD2 0.06 0.00 0.02 -0.04 3.22 3.26 2obiA1 ARG 12 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 2obiA1 SER 13 H -0.29 0.12 0.04 -0.55 8.46 7.79 2obiA1 SER 13 HA -0.02 0.29 0.70 -0.75 4.49 4.71 2obiA1 SER 13 HB2 -0.06 0.20 -0.23 -0.04 3.95 3.83 2obiA1 SER 13 HB3 -0.13 -0.12 -0.08 -0.04 3.93 3.56 2obiA1 MET 14 H -0.28 0.83 0.30 -0.55 8.47 8.77 2obiA1 MET 14 HA -0.35 0.04 0.46 -0.75 4.52 3.92 2obiA1 MET 14 HB2 -0.05 0.07 0.08 -0.04 2.15 2.21 2obiA1 MET 14 HB3 -0.11 0.00 0.07 -0.04 2.03 1.95 2obiA1 MET 14 HG2 0.08 -0.02 -0.24 -0.04 2.63 2.41 2obiA1 MET 14 HG3 -0.10 -0.06 -0.00 -0.04 2.56 2.36 2obiA1 MET 14 HE3 0.12 0.02 -0.14 -0.04 2.10 2.06 2obiA1 HIS 15 H -0.30 0.14 -0.38 -0.55 8.41 7.32 2obiA1 HIS 15 HA 0.06 0.06 -0.15 -0.75 4.63 3.84 2obiA1 HIS 15 HB2 -0.01 0.03 -0.11 -0.04 3.26 3.13 2obiA1 HIS 15 HB3 0.02 -0.03 0.03 -0.04 3.20 3.18 2obiA1 HIS 15 HD2 0.04 0.02 -0.08 -0.04 6.97 6.92 2obiA1 HIS 15 HE1 0.16 0.18 -0.35 -0.04 7.75 7.70 2obiA1 GLU 16 H -0.18 0.37 -0.59 -0.55 8.60 7.66 2obiA1 GLU 16 HA -0.15 0.10 0.65 -0.75 4.29 4.14 2obiA1 GLU 16 HB2 -0.68 0.13 0.07 -0.04 2.09 1.56 2obiA1 GLU 16 HB3 -0.46 -0.02 0.11 -0.04 1.99 1.58 2obiA1 GLU 16 HG2 -0.14 0.04 -0.00 -0.04 2.34 2.20 2obiA1 GLU 16 HG3 -0.18 -0.03 -0.00 -0.04 2.34 2.08 2obiA1 PHE 17 H 0.05 0.46 -0.23 -0.55 8.34 8.06 2obiA1 PHE 17 HA -0.02 0.15 0.73 -0.75 4.62 4.73 2obiA1 PHE 17 HB2 -0.08 0.14 0.09 -0.04 3.15 3.25 2obiA1 PHE 17 HB3 0.06 -0.04 0.07 -0.04 3.06 3.10 2obiA1 PHE 17 HD2 -0.26 0.02 0.01 -0.04 7.28 7.02 2obiA1 PHE 17 HE2 -0.77 -0.02 -0.17 -0.04 7.38 6.38 2obiA1 PHE 17 HZ -0.08 0.16 -0.02 -0.04 7.32 7.33 2obiA1 SER 18 H 0.26 0.26 0.24 -0.55 8.46 8.68 2obiA1 SER 18 HA 0.17 0.14 0.94 -0.75 4.49 4.99 2obiA1 SER 18 HB2 0.11 -0.01 0.01 -0.04 3.95 4.01 2obiA1 SER 18 HB3 0.10 -0.00 -0.06 -0.04 3.93 3.93 2obiA1 ALA 19 H 0.21 0.57 0.32 -0.55 8.40 8.96 2obiA1 ALA 19 HA 0.34 0.10 0.60 -0.75 4.34 4.63 2obiA1 ALA 19 HB3 0.10 0.03 -0.06 -0.04 1.41 1.44 2obiA1 LYS 20 H 0.23 0.17 0.12 -0.55 8.42 8.38 2obiA1 LYS 20 HA 0.07 0.13 0.52 -0.75 4.32 4.29 2obiA1 LYS 20 HB2 0.14 -0.02 0.13 -0.04 1.87 2.08 2obiA1 LYS 20 HB3 0.08 0.06 -0.09 -0.04 1.79 1.80 2obiA1 LYS 20 HG2 0.06 0.04 -0.18 -0.04 1.46 1.33 2obiA1 LYS 20 HG3 0.10 -0.06 -0.01 -0.04 1.46 1.46 2obiA1 LYS 20 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 2obiA1 LYS 20 HD3 0.06 0.04 0.01 -0.04 1.68 1.74 2obiA1 LYS 20 HE2 0.05 0.05 0.02 -0.04 2.99 3.07 2obiA1 LYS 20 HE3 0.06 -0.03 0.00 -0.04 2.99 2.98 2obiA1 ASP 21 H -0.03 0.72 0.26 -0.55 8.40 8.80 2obiA1 ASP 21 HA -0.40 0.16 0.74 -0.75 4.63 4.37 2obiA1 ASP 21 HB2 -0.35 0.13 0.25 -0.04 2.71 2.71 2obiA1 ASP 21 HB3 -0.26 0.09 0.14 -0.04 2.70 2.64 2obiA1 ILE 22 H -0.18 0.59 0.19 -0.55 8.25 8.29 2obiA1 ILE 22 HA -0.00 0.06 -0.00 -0.75 4.18 3.48 2obiA1 ILE 22 HB -0.05 0.05 -0.48 -0.04 1.89 1.37 2obiA1 ILE 22 HG12 0.01 0.01 -0.03 -0.04 1.49 1.43 2obiA1 ILE 22 HG13 0.01 -0.08 -0.01 -0.04 1.21 1.09 2obiA1 ILE 22 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.75 2obiA1 ILE 22 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 2obiA1 ASP 23 H -0.03 0.05 -0.40 -0.55 8.40 7.48 2obiA1 ASP 23 HA 0.00 0.17 0.63 -0.75 4.63 4.68 2obiA1 ASP 23 HB2 0.01 -0.04 -0.01 -0.04 2.71 2.63 2obiA1 ASP 23 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 2obiA1 GLY 24 H 0.02 0.49 -0.42 -0.55 8.43 7.99 2obiA1 GLY 24 HA2 0.05 0.05 0.21 -0.51 4.01 3.80 2obiA1 GLY 24 HA3 0.04 0.11 0.26 -0.51 4.01 3.91 2obiA1 HIS 25 H 0.12 -0.02 -0.36 -0.55 8.41 7.61 2obiA1 HIS 25 HA 0.02 0.12 0.60 -0.75 4.63 4.61 2obiA1 HIS 25 HB2 -0.00 0.07 0.01 -0.04 3.26 3.30 2obiA1 HIS 25 HB3 -0.02 -0.09 0.02 -0.04 3.20 3.07 2obiA1 HIS 25 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 2obiA1 HIS 25 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 2obiA1 MET 26 H -0.03 0.17 0.18 -0.55 8.47 8.25 2obiA1 MET 26 HA -0.05 0.04 0.47 -0.75 4.52 4.22 2obiA1 MET 26 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 2obiA1 MET 26 HB3 -0.02 0.01 0.07 -0.04 2.03 2.04 2obiA1 MET 26 HG2 0.03 0.03 -0.11 -0.04 2.63 2.53 2obiA1 MET 26 HG3 0.02 -0.01 -0.32 -0.04 2.56 2.21 2obiA1 MET 26 HE3 0.07 0.01 -0.06 -0.04 2.10 2.07 2obiA1 VAL 27 H -0.00 0.57 0.28 -0.55 8.24 8.54 2obiA1 VAL 27 HA -0.14 0.15 0.84 -0.75 4.13 4.23 2obiA1 VAL 27 HB 0.28 0.07 0.17 -0.04 2.12 2.59 2obiA1 VAL 27 HG13 0.18 -0.01 -0.25 -0.04 0.97 0.85 2obiA1 VAL 27 HG23 -0.14 0.04 -0.08 -0.04 0.95 0.73 2obiA1 ASN 28 H 0.03 0.20 0.12 -0.55 8.53 8.34 2obiA1 ASN 28 HA 0.08 0.00 0.80 -0.75 4.76 4.89 2obiA1 ASN 28 HB2 0.03 0.00 0.10 -0.04 2.88 2.97 2obiA1 ASN 28 HB3 0.03 -0.01 0.19 -0.04 2.79 2.96 2obiA1 ASN 28 HD21 0.01 0.06 -0.01 -0.04 7.03 7.05 2obiA1 ASN 28 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 2obiA1 LEU 29 H 0.15 0.71 0.34 -0.55 8.37 9.03 2obiA1 LEU 29 HA 0.33 0.05 0.29 -0.75 4.35 4.27 2obiA1 LEU 29 HB2 0.21 0.23 0.02 -0.04 1.64 2.07 2obiA1 LEU 29 HB3 0.31 -0.04 -0.01 -0.04 1.64 1.85 2obiA1 LEU 29 HG 0.20 0.01 -0.18 -0.04 1.64 1.63 2obiA1 LEU 29 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 2obiA1 LEU 29 HD23 0.32 -0.02 -0.20 -0.04 0.89 0.95 2obiA1 ASP 30 H 0.08 0.10 -0.38 -0.55 8.40 7.65 2obiA1 ASP 30 HA -0.10 0.04 0.60 -0.75 4.63 4.42 2obiA1 ASP 30 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.73 2obiA1 ASP 30 HB3 0.04 0.29 0.15 -0.04 2.70 3.14 2obiA1 LYS 31 H -0.04 0.38 -0.27 -0.55 8.42 7.93 2obiA1 LYS 31 HA -0.08 0.08 0.49 -0.75 4.32 4.05 2obiA1 LYS 31 HB2 -0.22 0.01 0.07 -0.04 1.87 1.68 2obiA1 LYS 31 HB3 -0.12 -0.02 0.12 -0.04 1.79 1.73 2obiA1 LYS 31 HG2 -0.32 0.01 -0.01 -0.04 1.46 1.09 2obiA1 LYS 31 HG3 -1.20 0.05 -0.32 -0.04 1.46 -0.05 2obiA1 LYS 31 HD2 -0.13 -0.04 -0.01 -0.04 1.69 1.47 2obiA1 LYS 31 HD3 -0.16 -0.07 -0.11 -0.04 1.68 1.30 2obiA1 LYS 31 HE2 -0.63 0.03 -0.12 -0.04 2.99 2.22 2obiA1 LYS 31 HE3 -0.25 0.02 -0.05 -0.04 2.99 2.67 2obiA1 TYR 32 H 0.05 0.35 -0.52 -0.55 8.29 7.62 2obiA1 TYR 32 HA 0.14 0.15 0.46 -0.75 4.56 4.54 2obiA1 TYR 32 HB2 0.18 0.12 0.01 -0.04 3.06 3.33 2obiA1 TYR 32 HB3 0.20 0.01 0.01 -0.04 2.98 3.16 2obiA1 TYR 32 HD2 0.04 0.10 -0.06 -0.04 7.15 7.18 2obiA1 TYR 32 HE2 0.10 -0.04 -0.13 -0.04 6.85 6.74 2obiA1 ARG 33 H -0.15 0.40 -0.38 -0.55 8.46 7.77 2obiA1 ARG 33 HA -0.06 0.08 0.45 -0.75 4.34 4.05 2obiA1 ARG 33 HB2 -0.45 -0.03 0.15 -0.04 1.90 1.54 2obiA1 ARG 33 HB3 -0.08 0.00 0.10 -0.04 1.80 1.78 2obiA1 ARG 33 HG2 0.01 0.01 -0.10 -0.04 1.67 1.55 2obiA1 ARG 33 HG3 0.10 0.06 0.13 -0.04 1.67 1.91 2obiA1 ARG 33 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 2obiA1 ARG 33 HD3 0.07 -0.05 0.02 -0.04 3.22 3.22 2obiA1 GLY 34 H 0.14 0.54 0.38 -0.55 8.43 8.93 2obiA1 GLY 34 HA2 -0.03 -0.08 0.42 -0.51 4.01 3.81 2obiA1 GLY 34 HA3 -0.20 0.12 0.78 -0.51 4.01 4.20 2obiA1 PHE 35 H 0.32 0.53 -0.12 -0.55 8.34 8.52 2obiA1 PHE 35 HA 0.16 0.18 0.84 -0.75 4.62 5.05 2obiA1 PHE 35 HB2 0.26 0.00 0.01 -0.04 3.15 3.38 2obiA1 PHE 35 HB3 0.21 0.11 -0.01 -0.04 3.06 3.34 2obiA1 PHE 35 HD2 0.13 0.07 -0.23 -0.04 7.28 7.21 2obiA1 PHE 35 HE2 0.05 0.02 -0.04 -0.04 7.38 7.36 2obiA1 PHE 35 HZ 0.04 -0.08 -0.04 -0.04 7.32 7.20 2obiA1 VAL 36 H 0.34 0.43 0.20 -0.55 8.24 8.66 2obiA1 VAL 36 HA 0.13 0.18 0.80 -0.75 4.13 4.49 2obiA1 VAL 36 HB 0.29 -0.06 -0.04 -0.04 2.12 2.27 2obiA1 VAL 36 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 2obiA1 VAL 36 HG23 0.20 -0.05 -0.13 -0.04 0.95 0.93 2obiA1 CYS 37 H 0.04 0.63 0.31 -0.55 8.50 8.94 2obiA1 CYS 37 HA 0.04 0.35 1.04 -0.75 4.58 5.26 2obiA1 CYS 37 HB2 -0.04 -0.08 -0.02 -0.04 2.97 2.78 2obiA1 CYS 37 HB3 -0.14 -0.04 -0.19 -0.04 2.97 2.56 2obiA1 ILE 38 H -0.04 0.56 0.37 -0.55 8.25 8.59 2obiA1 ILE 38 HA -0.02 0.30 0.93 -0.75 4.18 4.64 2obiA1 ILE 38 HB -0.11 -0.06 0.17 -0.04 1.89 1.85 2obiA1 ILE 38 HG12 -0.07 0.03 -0.05 -0.04 1.49 1.35 2obiA1 ILE 38 HG13 -0.04 -0.00 -0.16 -0.04 1.21 0.97 2obiA1 ILE 38 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.60 2obiA1 ILE 38 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.64 2obiA1 VAL 39 H 0.01 0.73 0.25 -0.55 8.24 8.68 2obiA1 VAL 39 HA 0.04 0.24 1.03 -0.75 4.13 4.69 2obiA1 VAL 39 HB -0.16 -0.01 0.13 -0.04 2.12 2.04 2obiA1 VAL 39 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.62 2obiA1 VAL 39 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 2obiA1 THR 40 H 0.25 0.66 0.35 -0.55 8.28 8.99 2obiA1 THR 40 HA 0.35 0.34 1.02 -0.75 4.39 5.35 2obiA1 THR 40 HB 0.07 -0.03 -0.29 -0.04 4.32 4.04 2obiA1 THR 40 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.99 2obiA1 ASN 41 H 0.29 0.34 0.25 -0.55 8.53 8.87 2obiA1 ASN 41 HA -0.01 0.32 1.00 -0.75 4.76 5.32 2obiA1 ASN 41 HB2 -0.33 0.02 0.08 -0.04 2.88 2.61 2obiA1 ASN 41 HB3 -0.74 0.02 0.07 -0.04 2.79 2.10 2obiA1 ASN 41 HD21 -0.37 0.32 -0.04 -0.04 7.03 6.90 2obiA1 ASN 41 HD22 -0.19 -0.02 -0.11 -0.04 7.74 7.39 2obiA1 VAL 42 H -0.15 0.55 0.11 -0.55 8.24 8.20 2obiA1 VAL 42 HA -1.28 0.16 0.84 -0.75 4.13 3.09 2obiA1 VAL 42 HB -0.06 0.02 -0.03 -0.04 2.12 2.02 2obiA1 VAL 42 HG13 -0.06 0.03 -0.32 -0.04 0.97 0.58 2obiA1 VAL 42 HG23 0.09 -0.01 -0.37 -0.04 0.95 0.62 2obiA1 ALA 43 H -0.28 0.39 0.18 -0.55 8.40 8.14 2obiA1 ALA 43 HA -0.08 0.07 0.55 -0.75 4.34 4.12 2obiA1 ALA 43 HB3 -0.09 0.05 -0.13 -0.04 1.41 1.20 2obiA1 SER 44 H -0.11 0.28 0.30 -0.55 8.46 8.38 2obiA1 SER 44 HA -0.21 0.15 0.65 -0.75 4.49 4.32 2obiA1 SER 44 HB2 -0.45 0.03 0.08 -0.04 3.95 3.57 2obiA1 SER 44 HB3 -1.72 0.05 0.08 -0.04 3.93 2.29 2obiA1 GLN 45 H -0.02 0.47 0.11 -0.55 8.47 8.49 2obiA1 GLN 45 HA 0.06 0.22 0.89 -0.75 4.36 4.78 2obiA1 GLN 45 HB2 0.00 0.01 0.23 -0.04 2.15 2.35 2obiA1 GLN 45 HB3 0.04 0.02 0.19 -0.04 2.02 2.23 2obiA1 GLN 45 HG2 -0.01 0.07 -0.08 -0.04 2.40 2.33 2obiA1 GLN 45 HG3 -0.11 -0.13 -0.19 -0.04 2.39 1.92 2obiA1 GLN 45 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.89 2obiA1 GLN 45 HE22 -0.06 -0.04 -0.05 -0.04 7.69 7.49 2obiA1 CYS 46 H 0.19 0.29 -0.20 -0.55 8.50 8.23 2obiA1 CYS 46 HA 0.23 0.23 0.81 -0.75 4.58 5.10 2obiA1 CYS 46 HB2 0.23 0.05 -0.15 -0.04 2.97 3.05 2obiA1 CYS 46 HB3 0.39 0.03 -0.06 -0.04 2.97 3.29 2obiA1 GLY 47 H 0.20 0.22 0.15 -0.55 8.43 8.46 2obiA1 GLY 47 HA2 0.10 0.13 0.35 -0.51 4.01 4.08 2obiA1 GLY 47 HA3 0.09 0.10 0.35 -0.51 4.01 4.03 2obiA1 LYS 48 H 0.19 0.03 -0.36 -0.55 8.42 7.72 2obiA1 LYS 48 HA -0.02 0.16 0.57 -0.75 4.32 4.27 2obiA1 LYS 48 HB2 0.21 -0.04 -0.09 -0.04 1.87 1.90 2obiA1 LYS 48 HB3 -0.13 0.10 0.04 -0.04 1.79 1.75 2obiA1 LYS 48 HG2 0.04 0.12 -0.05 -0.04 1.46 1.53 2obiA1 LYS 48 HG3 0.10 -0.15 -0.12 -0.04 1.46 1.24 2obiA1 LYS 48 HD2 0.40 -0.14 -0.06 -0.04 1.69 1.85 2obiA1 LYS 48 HD3 0.26 0.25 -0.07 -0.04 1.68 2.08 2obiA1 LYS 48 HE2 0.09 -0.03 -0.14 -0.04 2.99 2.87 2obiA1 LYS 48 HE3 0.05 0.06 -0.33 -0.04 2.99 2.73 2obiA1 THR 49 H 0.14 0.44 -0.36 -0.55 8.28 7.95 2obiA1 THR 49 HA -0.13 0.03 0.29 -0.75 4.39 3.83 2obiA1 THR 49 HB 0.27 0.10 0.13 -0.04 4.32 4.78 2obiA1 THR 49 HG23 0.60 0.04 0.00 -0.04 1.22 1.83 2obiA1 GLU 50 H 0.11 0.20 -0.15 -0.55 8.60 8.21 2obiA1 GLU 50 HA 0.22 0.09 0.35 -0.75 4.29 4.20 2obiA1 GLU 50 HB2 0.18 0.04 0.09 -0.04 2.09 2.36 2obiA1 GLU 50 HB3 0.09 0.01 0.09 -0.04 1.99 2.14 2obiA1 GLU 50 HG2 0.10 0.02 -0.03 -0.04 2.34 2.40 2obiA1 GLU 50 HG3 0.15 -0.02 -0.15 -0.04 2.34 2.27 2obiA1 VAL 51 H -0.02 0.16 -0.14 -0.55 8.24 7.69 2obiA1 VAL 51 HA -0.00 0.07 0.44 -0.75 4.13 3.88 2obiA1 VAL 51 HB -0.01 0.01 0.11 -0.04 2.12 2.18 2obiA1 VAL 51 HG13 -0.09 0.02 0.02 -0.04 0.97 0.88 2obiA1 VAL 51 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 2obiA1 ASN 52 H -0.29 0.49 -0.22 -0.55 8.53 7.97 2obiA1 ASN 52 HA -0.19 0.02 0.41 -0.75 4.76 4.25 2obiA1 ASN 52 HB2 -1.23 0.08 0.10 -0.04 2.88 1.79 2obiA1 ASN 52 HB3 -0.52 -0.05 -0.05 -0.04 2.79 2.14 2obiA1 ASN 52 HD21 -0.19 0.12 -0.03 -0.04 7.03 6.90 2obiA1 ASN 52 HD22 -0.45 0.35 0.12 -0.04 7.74 7.72 2obiA1 TYR 53 H -0.14 0.71 0.06 -0.55 8.29 8.37 2obiA1 TYR 53 HA -0.01 -0.01 0.44 -0.75 4.56 4.23 2obiA1 TYR 53 HB2 -0.95 0.17 0.17 -0.04 3.06 2.42 2obiA1 TYR 53 HB3 -1.03 0.02 -0.03 -0.04 2.98 1.90 2obiA1 TYR 53 HD2 0.05 0.06 0.03 -0.04 7.15 7.26 2obiA1 TYR 53 HE2 0.30 -0.00 -0.08 -0.04 6.85 7.03 2obiA1 THR 54 H -0.03 0.57 -0.12 -0.55 8.28 8.15 2obiA1 THR 54 HA 0.15 0.08 0.40 -0.75 4.39 4.27 2obiA1 THR 54 HB 0.10 -0.04 0.06 -0.04 4.32 4.41 2obiA1 THR 54 HG23 0.23 0.07 0.10 -0.04 1.22 1.57 2obiA1 GLN 55 H 0.00 0.53 -0.18 -0.55 8.47 8.28 2obiA1 GLN 55 HA 0.05 0.04 0.40 -0.75 4.36 4.10 2obiA1 GLN 55 HB2 -0.03 0.17 0.20 -0.04 2.15 2.45 2obiA1 GLN 55 HB3 -0.00 -0.14 0.04 -0.04 2.02 1.88 2obiA1 GLN 55 HG2 0.02 -0.01 0.03 -0.04 2.40 2.39 2obiA1 GLN 55 HG3 0.00 0.14 0.13 -0.04 2.39 2.62 2obiA1 GLN 55 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2obiA1 GLN 55 HE22 0.01 0.05 0.02 -0.04 7.69 7.72 2obiA1 LEU 56 H 0.02 0.67 -0.11 -0.55 8.37 8.40 2obiA1 LEU 56 HA -0.01 -0.00 0.41 -0.75 4.35 4.00 2obiA1 LEU 56 HB2 0.07 0.11 0.14 -0.04 1.64 1.92 2obiA1 LEU 56 HB3 -0.33 -0.09 -0.05 -0.04 1.64 1.14 2obiA1 LEU 56 HG -0.09 0.08 0.07 -0.04 1.64 1.66 2obiA1 LEU 56 HD13 -0.15 -0.02 -0.18 -0.04 0.93 0.54 2obiA1 LEU 56 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.60 2obiA1 VAL 57 H 0.24 0.66 -0.14 -0.55 8.24 8.45 2obiA1 VAL 57 HA 0.43 -0.09 0.48 -0.75 4.13 4.20 2obiA1 VAL 57 HB 0.19 0.15 0.17 -0.04 2.12 2.59 2obiA1 VAL 57 HG13 0.14 0.02 -0.07 -0.04 0.97 1.03 2obiA1 VAL 57 HG23 0.24 0.02 -0.03 -0.04 0.95 1.13 2obiA1 ASP 58 H 0.13 0.45 -0.22 -0.55 8.40 8.21 2obiA1 ASP 58 HA 0.09 0.03 0.43 -0.75 4.63 4.42 2obiA1 ASP 58 HB2 0.08 0.06 0.12 -0.04 2.71 2.93 2obiA1 ASP 58 HB3 0.08 0.08 0.21 -0.04 2.70 3.03 2obiA1 LEU 59 H 0.13 0.64 -0.05 -0.55 8.37 8.53 2obiA1 LEU 59 HA 0.26 -0.00 0.34 -0.75 4.35 4.20 2obiA1 LEU 59 HB2 0.11 0.09 0.13 -0.04 1.64 1.93 2obiA1 LEU 59 HB3 0.19 -0.03 -0.08 -0.04 1.64 1.69 2obiA1 LEU 59 HG 0.09 0.08 0.00 -0.04 1.64 1.77 2obiA1 LEU 59 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.67 2obiA1 LEU 59 HD23 0.19 -0.02 -0.04 -0.04 0.89 0.98 2obiA1 HIS 60 H 0.28 0.61 -0.24 -0.55 8.41 8.51 2obiA1 HIS 60 HA 0.17 0.02 0.37 -0.75 4.63 4.43 2obiA1 HIS 60 HB2 0.22 0.02 0.07 -0.04 3.26 3.53 2obiA1 HIS 60 HB3 0.26 0.10 0.15 -0.04 3.20 3.66 2obiA1 HIS 60 HD2 0.15 0.15 0.00 -0.04 6.97 7.23 2obiA1 HIS 60 HE1 0.12 0.17 -0.31 -0.04 7.75 7.69 2obiA1 ALA 61 H 0.13 0.61 -0.08 -0.55 8.40 8.51 2obiA1 ALA 61 HA -0.09 -0.01 0.44 -0.75 4.34 3.92 2obiA1 ALA 61 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 2obiA1 ARG 62 H 0.01 0.50 -0.21 -0.55 8.46 8.20 2obiA1 ARG 62 HA -0.16 0.05 0.34 -0.75 4.34 3.82 2obiA1 ARG 62 HB2 -0.18 0.07 0.10 -0.04 1.90 1.85 2obiA1 ARG 62 HB3 -0.51 -0.05 0.07 -0.04 1.80 1.27 2obiA1 ARG 62 HG2 -0.10 -0.02 -0.02 -0.04 1.67 1.49 2obiA1 ARG 62 HG3 -0.04 0.08 0.02 -0.04 1.67 1.69 2obiA1 ARG 62 HD2 -0.11 -0.02 -0.00 -0.04 3.22 3.05 2obiA1 ARG 62 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.09 2obiA1 TYR 63 H 0.08 0.39 -0.17 -0.55 8.29 8.04 2obiA1 TYR 63 HA -0.05 0.17 0.94 -0.75 4.56 4.86 2obiA1 TYR 63 HB2 0.17 0.17 0.02 -0.04 3.06 3.38 2obiA1 TYR 63 HB3 0.17 -0.10 0.07 -0.04 2.98 3.09 2obiA1 TYR 63 HD2 0.07 0.02 -0.00 -0.04 7.15 7.20 2obiA1 TYR 63 HE2 0.14 -0.03 -0.04 -0.04 6.85 6.88 2obiA1 ALA 64 H 0.01 0.60 0.09 -0.55 8.40 8.55 2obiA1 ALA 64 HA 0.18 0.32 0.48 -0.75 4.34 4.57 2obiA1 ALA 64 HB3 -0.16 0.01 0.14 -0.04 1.41 1.35 2obiA1 GLU 65 H -0.02 0.16 -0.21 -0.55 8.60 7.99 2obiA1 GLU 65 HA 0.03 0.00 0.37 -0.75 4.29 3.94 2obiA1 GLU 65 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 2obiA1 GLU 65 HB3 -0.04 0.00 0.01 -0.04 1.99 1.91 2obiA1 GLU 65 HG2 -0.03 0.02 -0.11 -0.04 2.34 2.19 2obiA1 GLU 65 HG3 -0.00 0.01 0.10 -0.04 2.34 2.41 2obiA1 CYS 66 H -0.08 0.23 -0.40 -0.55 8.50 7.70 2obiA1 CYS 66 HA -0.20 0.09 0.62 -0.75 4.58 4.34 2obiA1 CYS 66 HB2 -0.67 0.13 0.11 -0.04 2.97 2.50 2obiA1 CYS 66 HB3 -1.34 -0.02 0.09 -0.04 2.97 1.66 2obiA1 GLY 67 H 0.04 0.31 -0.27 -0.55 8.43 7.96 2obiA1 GLY 67 HA2 0.32 0.03 0.26 -0.51 4.01 4.11 2obiA1 GLY 67 HA3 0.14 0.19 0.87 -0.51 4.01 4.70 2obiA1 LEU 68 H 0.20 0.34 0.08 -0.55 8.37 8.44 2obiA1 LEU 68 HA 0.35 0.31 0.68 -0.75 4.35 4.92 2obiA1 LEU 68 HB2 0.45 -0.01 -0.06 -0.04 1.64 1.97 2obiA1 LEU 68 HB3 0.33 -0.11 -0.26 -0.04 1.64 1.56 2obiA1 LEU 68 HG 0.20 -0.05 -0.44 -0.04 1.64 1.31 2obiA1 LEU 68 HD13 0.13 0.06 -0.11 -0.04 0.93 0.96 2obiA1 LEU 68 HD23 0.22 -0.01 -0.30 -0.04 0.89 0.76 2obiA1 ARG 69 H 0.21 0.73 0.41 -0.55 8.46 9.26 2obiA1 ARG 69 HA 0.17 0.12 0.80 -0.75 4.34 4.67 2obiA1 ARG 69 HB2 0.13 0.01 -0.07 -0.04 1.90 1.93 2obiA1 ARG 69 HB3 0.16 -0.08 -0.02 -0.04 1.80 1.81 2obiA1 ARG 69 HG2 0.13 0.11 -0.42 -0.04 1.67 1.44 2obiA1 ARG 69 HG3 -0.09 0.00 -0.13 -0.04 1.67 1.41 2obiA1 ARG 69 HD2 0.09 -0.09 -0.01 -0.04 3.22 3.17 2obiA1 ARG 69 HD3 0.18 0.11 0.07 -0.04 3.22 3.54 2obiA1 ILE 70 H -0.07 0.17 0.17 -0.55 8.25 7.97 2obiA1 ILE 70 HA -0.15 0.32 1.01 -0.75 4.18 4.60 2obiA1 ILE 70 HB -0.77 -0.12 0.09 -0.04 1.89 1.05 2obiA1 ILE 70 HG12 -0.16 0.06 -0.12 -0.04 1.49 1.23 2obiA1 ILE 70 HG13 -0.10 -0.07 -0.51 -0.04 1.21 0.49 2obiA1 ILE 70 HG23 -0.67 0.01 -0.16 -0.04 0.93 0.07 2obiA1 ILE 70 HD13 -0.25 -0.02 -0.08 -0.04 0.88 0.50 2obiA1 LEU 71 H -0.09 0.72 0.32 -0.55 8.37 8.78 2obiA1 LEU 71 HA 0.22 0.24 0.92 -0.75 4.35 4.97 2obiA1 LEU 71 HB2 -0.04 -0.03 0.16 -0.04 1.64 1.68 2obiA1 LEU 71 HB3 -0.27 -0.01 -0.07 -0.04 1.64 1.25 2obiA1 LEU 71 HG 0.03 0.03 -0.11 -0.04 1.64 1.55 2obiA1 LEU 71 HD13 -0.60 -0.03 -0.31 -0.04 0.93 -0.05 2obiA1 LEU 71 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.37 2obiA1 ALA 72 H 0.21 0.68 0.25 -0.55 8.40 9.00 2obiA1 ALA 72 HA 0.13 0.25 0.86 -0.75 4.34 4.83 2obiA1 ALA 72 HB3 0.25 -0.02 -0.07 -0.04 1.41 1.52 2obiA1 PHE 73 H 0.30 0.76 0.36 -0.55 8.34 9.21 2obiA1 PHE 73 HA 0.11 0.22 0.91 -0.75 4.62 5.11 2obiA1 PHE 73 HB2 0.02 -0.00 0.12 -0.04 3.15 3.25 2obiA1 PHE 73 HB3 -0.20 0.04 -0.03 -0.04 3.06 2.82 2obiA1 PHE 73 HD2 0.09 0.12 -0.11 -0.04 7.28 7.34 2obiA1 PHE 73 HE2 -0.37 -0.01 -0.12 -0.04 7.38 6.84 2obiA1 PHE 73 HZ -0.81 -0.02 -0.15 -0.04 7.32 6.30 2obiA1 PRO 74 HA -0.05 0.12 0.59 -0.51 4.44 4.60 2obiA1 PRO 74 HB2 0.00 -0.06 -0.02 -0.04 2.28 2.16 2obiA1 PRO 74 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 2obiA1 PRO 74 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 2obiA1 PRO 74 HG3 0.08 -0.02 -0.04 -0.04 2.03 2.01 2obiA1 PRO 74 HD2 0.09 0.20 -0.27 -0.04 3.68 3.66 2obiA1 PRO 74 HD3 0.07 0.24 0.16 -0.04 3.65 4.08 2obiA1 CYS 75 H -0.12 0.46 0.29 -0.55 8.50 8.59 2obiA1 CYS 75 HA -0.15 0.23 0.82 -0.75 4.58 4.73 2obiA1 CYS 75 HB2 -0.28 0.15 -0.23 -0.04 2.97 2.57 2obiA1 CYS 75 HB3 -0.17 -0.02 0.06 -0.04 2.97 2.79 2obiA1 ASN 76 H -0.16 0.30 0.13 -0.55 8.53 8.25 2obiA1 ASN 76 HA -0.16 0.02 0.78 -0.75 4.76 4.64 2obiA1 ASN 76 HB2 -0.10 0.23 0.03 -0.04 2.88 3.00 2obiA1 ASN 76 HB3 -0.13 0.05 0.03 -0.04 2.79 2.71 2obiA1 ASN 76 HD21 -0.07 0.04 -0.05 -0.04 7.03 6.91 2obiA1 ASN 76 HD22 -0.08 0.05 -0.02 -0.04 7.74 7.64 2obiA1 GLN 77 H -0.39 0.14 -0.28 -0.55 8.47 7.39 2obiA1 GLN 77 HA -0.39 0.20 0.51 -0.75 4.36 3.92 2obiA1 GLN 77 HB2 -0.97 -0.02 0.03 -0.04 2.15 1.14 2obiA1 GLN 77 HB3 -0.86 0.08 0.09 -0.04 2.02 1.28 2obiA1 GLN 77 HG2 -0.31 0.09 0.02 -0.04 2.40 2.16 2obiA1 GLN 77 HG3 -0.32 -0.04 0.03 -0.04 2.39 2.01 2obiA1 GLN 77 HE21 -0.17 0.37 0.06 -0.04 6.97 7.19 2obiA1 GLN 77 HE22 -0.20 0.03 0.01 -0.04 7.69 7.49 2obiA1 PHE 78 H -0.42 0.09 -0.43 -0.55 8.34 7.02 2obiA1 PHE 78 HA -0.68 0.26 0.86 -0.75 4.62 4.30 2obiA1 PHE 78 HB2 -1.07 -0.05 0.07 -0.04 3.15 2.06 2obiA1 PHE 78 HB3 -2.78 0.07 0.02 -0.04 3.06 0.33 2obiA1 PHE 78 HD2 -0.37 0.07 -0.18 -0.04 7.28 6.76 2obiA1 PHE 78 HE2 -0.15 0.12 -0.23 -0.04 7.38 7.07 2obiA1 PHE 78 HZ -0.11 0.03 -0.23 -0.04 7.32 6.97 2obiA1 GLY 79 H -0.11 0.28 0.06 -0.55 8.43 8.11 2obiA1 GLY 79 HA2 0.15 0.08 0.29 -0.51 4.01 4.02 2obiA1 GLY 79 HA3 0.24 0.10 0.45 -0.51 4.01 4.28 2obiA1 LYS 80 H -0.12 0.08 -0.39 -0.55 8.42 7.43 2obiA1 LYS 80 HA -0.10 0.11 0.22 -0.75 4.32 3.79 2obiA1 LYS 80 HB2 -0.01 0.18 0.13 -0.04 1.87 2.13 2obiA1 LYS 80 HB3 -0.04 -0.02 0.19 -0.04 1.79 1.88 2obiA1 LYS 80 HG2 -0.07 0.06 0.03 -0.04 1.46 1.44 2obiA1 LYS 80 HG3 -0.03 -0.07 -0.19 -0.04 1.46 1.13 2obiA1 LYS 80 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2obiA1 LYS 80 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 2obiA1 LYS 80 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.90 2obiA1 LYS 80 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2obiA1 GLN 81 H -0.11 0.15 -0.29 -0.55 8.47 7.67 2obiA1 GLN 81 HA -0.01 0.28 0.55 -0.75 4.36 4.43 2obiA1 GLN 81 HB2 -0.06 0.03 0.03 -0.04 2.15 2.11 2obiA1 GLN 81 HB3 0.04 -0.23 -0.14 -0.04 2.02 1.65 2obiA1 GLN 81 HG2 0.11 0.18 0.01 -0.04 2.40 2.65 2obiA1 GLN 81 HG3 0.08 0.03 -0.14 -0.04 2.39 2.32 2obiA1 GLN 81 HE21 0.47 -0.10 0.06 -0.04 6.97 7.36 2obiA1 GLN 81 HE22 0.27 0.10 0.07 -0.04 7.69 8.09 2obiA1 GLU 82 H -0.09 0.07 -0.37 -0.55 8.60 7.66 2obiA1 GLU 82 HA -0.09 0.04 0.67 -0.75 4.29 4.16 2obiA1 GLU 82 HB2 -0.10 0.04 0.04 -0.04 2.09 2.03 2obiA1 GLU 82 HB3 -0.10 -0.03 -0.20 -0.04 1.99 1.61 2obiA1 GLU 82 HG2 -0.06 -0.07 -0.04 -0.04 2.34 2.12 2obiA1 GLU 82 HG3 -0.06 0.07 -0.04 -0.04 2.34 2.26 2obiA1 PRO 83 HA -0.05 0.10 0.36 -0.51 4.44 4.34 2obiA1 PRO 83 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 2obiA1 PRO 83 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 2obiA1 PRO 83 HG2 -0.04 -0.02 -0.03 -0.04 2.03 1.90 2obiA1 PRO 83 HG3 -0.03 0.13 0.04 -0.04 2.03 2.13 2obiA1 PRO 83 HD2 -0.07 0.05 -0.10 -0.04 3.68 3.52 2obiA1 PRO 83 HD3 -0.05 0.23 -0.21 -0.04 3.65 3.58 2obiA1 GLY 84 H -0.05 -0.01 -0.34 -0.55 8.43 7.48 2obiA1 GLY 84 HA2 -0.02 0.11 0.32 -0.51 4.01 3.92 2obiA1 GLY 84 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 2obiA1 SER 85 H -0.01 0.08 0.16 -0.55 8.46 8.14 2obiA1 SER 85 HA -0.01 0.23 0.61 -0.75 4.49 4.57 2obiA1 SER 85 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 2obiA1 SER 85 HB3 -0.00 0.15 0.16 -0.04 3.93 4.20 2obiA1 ASN 86 H 0.01 0.23 0.21 -0.55 8.53 8.43 2obiA1 ASN 86 HA 0.02 0.09 0.48 -0.75 4.76 4.59 2obiA1 ASN 86 HB2 0.01 -0.01 0.20 -0.04 2.88 3.04 2obiA1 ASN 86 HB3 0.01 0.23 0.13 -0.04 2.79 3.12 2obiA1 ASN 86 HD21 0.02 0.06 0.11 -0.04 7.03 7.18 2obiA1 ASN 86 HD22 0.02 0.05 0.10 -0.04 7.74 7.86 2obiA1 GLU 87 H 0.01 0.07 -0.13 -0.55 8.60 8.01 2obiA1 GLU 87 HA 0.01 0.15 0.47 -0.75 4.29 4.17 2obiA1 GLU 87 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 2obiA1 GLU 87 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2obiA1 GLU 87 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 2obiA1 GLU 87 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2obiA1 GLU 88 H 0.01 0.03 -0.23 -0.55 8.60 7.86 2obiA1 GLU 88 HA 0.03 0.11 0.46 -0.75 4.29 4.13 2obiA1 GLU 88 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2obiA1 GLU 88 HB3 0.02 0.05 -0.02 -0.04 1.99 2.00 2obiA1 GLU 88 HG2 0.02 0.09 0.03 -0.04 2.34 2.43 2obiA1 GLU 88 HG3 0.01 -0.07 0.05 -0.04 2.34 2.28 2obiA1 ILE 89 H 0.03 0.57 -0.22 -0.55 8.25 8.08 2obiA1 ILE 89 HA 0.08 0.01 0.45 -0.75 4.18 3.95 2obiA1 ILE 89 HB 0.04 0.12 0.08 -0.04 1.89 2.09 2obiA1 ILE 89 HG12 -0.03 -0.10 -0.07 -0.04 1.49 1.24 2obiA1 ILE 89 HG13 -0.01 0.00 -0.14 -0.04 1.21 1.02 2obiA1 ILE 89 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 2obiA1 ILE 89 HD13 -0.01 0.01 -0.21 -0.04 0.88 0.62 2obiA1 LYS 90 H 0.04 0.54 -0.20 -0.55 8.42 8.25 2obiA1 LYS 90 HA 0.04 0.01 0.42 -0.75 4.32 4.04 2obiA1 LYS 90 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2obiA1 LYS 90 HB3 0.01 0.12 0.16 -0.04 1.79 2.04 2obiA1 LYS 90 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 2obiA1 LYS 90 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 2obiA1 LYS 90 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 2obiA1 LYS 90 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2obiA1 LYS 90 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 2obiA1 LYS 90 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2obiA1 GLU 91 H 0.04 0.44 -0.18 -0.55 8.60 8.35 2obiA1 GLU 91 HA 0.00 0.04 0.47 -0.75 4.29 4.04 2obiA1 GLU 91 HB2 0.05 0.11 0.17 -0.04 2.09 2.38 2obiA1 GLU 91 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 2obiA1 GLU 91 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2obiA1 GLU 91 HG3 0.01 0.13 0.08 -0.04 2.34 2.53 2obiA1 PHE 92 H 0.18 0.50 -0.18 -0.55 8.34 8.29 2obiA1 PHE 92 HA -0.04 0.03 0.46 -0.75 4.62 4.31 2obiA1 PHE 92 HB2 -0.00 0.02 0.12 -0.04 3.15 3.25 2obiA1 PHE 92 HB3 -0.01 0.08 0.17 -0.04 3.06 3.25 2obiA1 PHE 92 HD2 -0.08 0.01 -0.09 -0.04 7.28 7.07 2obiA1 PHE 92 HE2 -0.01 0.00 0.00 -0.04 7.38 7.33 2obiA1 PHE 92 HZ 0.19 0.04 0.08 -0.04 7.32 7.59 2obiA1 ALA 93 H 0.12 0.60 -0.17 -0.55 8.40 8.41 2obiA1 ALA 93 HA -0.15 0.00 0.38 -0.75 4.34 3.81 2obiA1 ALA 93 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2obiA1 ALA 94 H -0.03 0.42 -0.30 -0.55 8.40 7.94 2obiA1 ALA 94 HA -0.06 0.00 0.40 -0.75 4.34 3.93 2obiA1 ALA 94 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 2obiA1 GLY 95 H -0.18 0.41 -0.35 -0.55 8.43 7.76 2obiA1 GLY 95 HA2 -0.18 0.02 0.47 -0.51 4.01 3.82 2obiA1 GLY 95 HA3 -0.34 0.03 0.32 -0.51 4.01 3.51 2obiA1 TYR 96 H -0.11 0.39 -0.41 -0.55 8.29 7.61 2obiA1 TYR 96 HA -0.11 0.15 0.79 -0.75 4.56 4.64 2obiA1 TYR 96 HB2 -0.20 0.10 0.08 -0.04 3.06 3.00 2obiA1 TYR 96 HB3 0.01 -0.03 0.03 -0.04 2.98 2.94 2obiA1 TYR 96 HD2 -0.39 0.06 -0.03 -0.04 7.15 6.75 2obiA1 TYR 96 HE2 -0.34 -0.02 -0.01 -0.04 6.85 6.44 2obiA1 ASN 97 H -0.04 0.47 -0.30 -0.55 8.53 8.11 2obiA1 ASN 97 HA -0.02 0.08 0.31 -0.75 4.76 4.37 2obiA1 ASN 97 HB2 0.04 0.17 0.07 -0.04 2.88 3.12 2obiA1 ASN 97 HB3 0.01 -0.06 0.17 -0.04 2.79 2.87 2obiA1 ASN 97 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 2obiA1 ASN 97 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 2obiA1 VAL 98 H -0.05 0.31 -0.15 -0.55 8.24 7.80 2obiA1 VAL 98 HA -0.22 -0.00 0.43 -0.75 4.13 3.59 2obiA1 VAL 98 HB -0.17 -0.01 -0.06 -0.04 2.12 1.84 2obiA1 VAL 98 HG13 -1.06 -0.02 -0.23 -0.04 0.97 -0.38 2obiA1 VAL 98 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 2obiA1 LYS 99 H -0.06 0.07 0.23 -0.55 8.42 8.11 2obiA1 LYS 99 HA -0.02 0.00 0.89 -0.75 4.32 4.43 2obiA1 LYS 99 HB2 0.25 0.00 0.07 -0.04 1.87 2.15 2obiA1 LYS 99 HB3 0.15 0.00 0.13 -0.04 1.79 2.03 2obiA1 LYS 99 HG2 0.04 0.00 -0.15 -0.04 1.46 1.31 2obiA1 LYS 99 HG3 0.05 0.00 -0.01 -0.04 1.46 1.46 2obiA1 LYS 99 HD2 0.02 -0.05 0.04 -0.04 1.69 1.65 2obiA1 LYS 99 HD3 -0.01 0.20 -0.16 -0.04 1.68 1.67 2obiA1 LYS 99 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2obiA1 LYS 99 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 2obiA1 PHE 100 H -0.51 -0.05 0.04 -0.55 8.34 7.27 2obiA1 PHE 100 HA -0.27 0.21 0.71 -0.75 4.62 4.52 2obiA1 PHE 100 HB2 -0.27 0.09 0.31 -0.04 3.15 3.24 2obiA1 PHE 100 HB3 -0.97 0.03 0.11 -0.04 3.06 2.18 2obiA1 PHE 100 HD2 -0.03 0.09 -0.23 -0.04 7.28 7.07 2obiA1 PHE 100 HE2 0.06 -0.01 -0.24 -0.04 7.38 7.16 2obiA1 PHE 100 HZ 0.04 0.00 -0.10 -0.04 7.32 7.23 2obiA1 ASP 101 H 0.26 0.57 0.29 -0.55 8.40 8.96 2obiA1 ASP 101 HA -0.02 0.11 0.64 -0.75 4.63 4.61 2obiA1 ASP 101 HB2 0.25 0.06 0.24 -0.04 2.71 3.22 2obiA1 ASP 101 HB3 -0.08 -0.03 -0.01 -0.04 2.70 2.54 2obiA1 MET 102 H -0.11 0.20 0.22 -0.55 8.47 8.24 2obiA1 MET 102 HA 0.08 0.17 0.84 -0.75 4.52 4.86 2obiA1 MET 102 HB2 -0.06 -0.07 0.12 -0.04 2.15 2.09 2obiA1 MET 102 HB3 0.02 0.06 -0.01 -0.04 2.03 2.06 2obiA1 MET 102 HG2 -0.05 0.08 -0.14 -0.04 2.63 2.47 2obiA1 MET 102 HG3 0.00 0.01 -0.04 -0.04 2.56 2.49 2obiA1 MET 102 HE3 0.20 0.01 -0.09 -0.04 2.10 2.18 2obiA1 PHE 103 H 0.05 0.64 0.37 -0.55 8.34 8.85 2obiA1 PHE 103 HA -0.10 -0.07 0.92 -0.75 4.62 4.61 2obiA1 PHE 103 HB2 -0.84 0.07 0.04 -0.04 3.15 2.38 2obiA1 PHE 103 HB3 -0.26 0.14 0.06 -0.04 3.06 2.96 2obiA1 PHE 103 HD2 -0.27 0.10 -0.37 -0.04 7.28 6.70 2obiA1 PHE 103 HE2 -0.02 0.02 -0.12 -0.04 7.38 7.22 2obiA1 PHE 103 HZ 0.17 0.01 -0.15 -0.04 7.32 7.32 2obiA1 SER 104 H 0.13 0.59 -0.07 -0.55 8.46 8.57 2obiA1 SER 104 HA 0.05 -0.04 0.58 -0.75 4.49 4.32 2obiA1 SER 104 HB2 0.12 0.03 0.05 -0.04 3.95 4.11 2obiA1 SER 104 HB3 0.07 0.03 0.03 -0.04 3.93 4.01 2obiA1 LYS 105 H 0.04 -0.01 0.16 -0.55 8.42 8.05 2obiA1 LYS 105 HA 0.02 0.21 0.41 -0.75 4.32 4.21 2obiA1 LYS 105 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.86 2obiA1 LYS 105 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 2obiA1 LYS 105 HG2 -0.06 0.11 -0.11 -0.04 1.46 1.35 2obiA1 LYS 105 HG3 -0.05 -0.11 -0.32 -0.04 1.46 0.93 2obiA1 LYS 105 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 2obiA1 LYS 105 HD3 -0.08 -0.12 -0.05 -0.04 1.68 1.39 2obiA1 LYS 105 HE2 -0.04 -0.07 -0.07 -0.04 2.99 2.76 2obiA1 LYS 105 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.79 2obiA1 ILE 106 H -0.06 0.63 0.36 -0.55 8.25 8.63 2obiA1 ILE 106 HA -0.03 0.15 0.81 -0.75 4.18 4.35 2obiA1 ILE 106 HB -0.08 -0.02 0.20 -0.04 1.89 1.95 2obiA1 ILE 106 HG12 -0.04 0.09 -0.03 -0.04 1.49 1.47 2obiA1 ILE 106 HG13 -0.36 -0.11 -0.37 -0.04 1.21 0.33 2obiA1 ILE 106 HG23 0.11 0.07 -0.14 -0.04 0.93 0.93 2obiA1 ILE 106 HD13 -0.83 0.00 -0.06 -0.04 0.88 -0.05 2obiA1 CYS 107 H -0.11 0.25 0.18 -0.55 8.50 8.27 2obiA1 CYS 107 HA -0.23 0.04 0.85 -0.75 4.58 4.49 2obiA1 CYS 107 HB2 -0.12 0.16 -0.13 -0.04 2.97 2.84 2obiA1 CYS 107 HB3 -0.16 0.11 -0.02 -0.04 2.97 2.85 2obiA1 VAL 108 H -0.29 0.06 0.13 -0.55 8.24 7.59 2obiA1 VAL 108 HA -0.36 0.18 0.92 -0.75 4.13 4.12 2obiA1 VAL 108 HB -0.38 0.07 0.06 -0.04 2.12 1.83 2obiA1 VAL 108 HG13 -1.46 0.01 -0.16 -0.04 0.97 -0.68 2obiA1 VAL 108 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.73 2obiA1 ASN 109 H -0.16 -0.01 0.13 -0.55 8.53 7.94 2obiA1 ASN 109 HA -0.03 0.28 0.85 -0.75 4.76 5.11 2obiA1 ASN 109 HB2 -0.10 -0.04 0.03 -0.04 2.88 2.73 2obiA1 ASN 109 HB3 -0.02 0.01 0.05 -0.04 2.79 2.79 2obiA1 ASN 109 HD21 0.30 0.56 0.05 -0.04 7.03 7.90 2obiA1 ASN 109 HD22 0.07 -0.04 -0.03 -0.04 7.74 7.70 2obiA1 GLY 110 H -0.03 0.16 0.09 -0.55 8.43 8.10 2obiA1 GLY 110 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 2obiA1 GLY 110 HA3 -0.06 0.10 0.60 -0.51 4.01 4.15 2obiA1 ASP 111 H -0.02 0.16 0.15 -0.55 8.40 8.13 2obiA1 ASP 111 HA -0.00 0.13 0.33 -0.75 4.63 4.33 2obiA1 ASP 111 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2obiA1 ASP 111 HB3 0.01 0.08 0.04 -0.04 2.70 2.79 2obiA1 ASP 112 H -0.05 -0.00 -0.30 -0.55 8.40 7.49 2obiA1 ASP 112 HA -0.04 0.26 0.72 -0.75 4.63 4.81 2obiA1 ASP 112 HB2 -0.06 -0.04 -0.01 -0.04 2.71 2.56 2obiA1 ASP 112 HB3 -0.05 0.00 0.11 -0.04 2.70 2.73 2obiA1 ALA 113 H -0.10 0.36 -0.64 -0.55 8.40 7.48 2obiA1 ALA 113 HA -0.12 -0.03 0.13 -0.75 4.34 3.56 2obiA1 ALA 113 HB3 -0.13 -0.03 -0.41 -0.04 1.41 0.81 2obiA1 HIS 114 H -0.05 0.45 0.29 -0.55 8.41 8.55 2obiA1 HIS 114 HA -0.07 0.17 0.56 -0.75 4.63 4.53 2obiA1 HIS 114 HB2 -0.13 0.07 0.22 -0.04 3.26 3.38 2obiA1 HIS 114 HB3 -0.08 -0.12 0.15 -0.04 3.20 3.12 2obiA1 HIS 114 HD2 0.04 0.02 0.11 -0.04 6.97 7.10 2obiA1 HIS 114 HE1 0.03 0.03 0.05 -0.04 7.75 7.81 2obiA1 PRO 115 HA -0.46 0.10 0.29 -0.51 4.44 3.86 2obiA1 PRO 115 HB2 0.34 0.01 -0.02 -0.04 2.28 2.57 2obiA1 PRO 115 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 2obiA1 PRO 115 HG2 -0.12 -0.00 0.12 -0.04 2.03 1.99 2obiA1 PRO 115 HG3 -0.06 0.10 0.09 -0.04 2.03 2.11 2obiA1 PRO 115 HD2 -1.26 0.06 0.27 -0.04 3.68 2.70 2obiA1 PRO 115 HD3 -0.31 0.26 0.23 -0.04 3.65 3.79 2obiA1 LEU 116 H 0.20 0.13 -0.25 -0.55 8.37 7.91 2obiA1 LEU 116 HA -1.45 0.10 0.41 -0.75 4.35 2.66 2obiA1 LEU 116 HB2 -0.35 0.02 0.03 -0.04 1.64 1.30 2obiA1 LEU 116 HB3 -0.23 -0.03 -0.02 -0.04 1.64 1.32 2obiA1 LEU 116 HG -0.73 0.01 -0.38 -0.04 1.64 0.51 2obiA1 LEU 116 HD13 -0.43 0.01 0.01 -0.04 0.93 0.48 2obiA1 LEU 116 HD23 -0.43 0.01 -0.12 -0.04 0.89 0.31 2obiA1 TRP 117 H 0.08 0.21 -0.29 -0.55 7.97 7.41 2obiA1 TRP 117 HA -0.40 0.05 0.41 -0.75 4.62 3.93 2obiA1 TRP 117 HB2 -0.27 0.12 0.14 -0.04 3.23 3.18 2obiA1 TRP 117 HB3 -0.24 0.11 0.05 -0.04 3.23 3.11 2obiA1 TRP 117 HD1 -0.70 -0.08 -0.04 -0.04 7.22 6.36 2obiA1 TRP 117 HE1 -1.87 0.01 -0.13 -0.04 10.20 8.18 2obiA1 TRP 117 HE3 -0.10 0.07 -0.00 -0.04 7.59 7.52 2obiA1 TRP 117 HZ2 0.01 0.04 -0.37 -0.04 7.44 7.08 2obiA1 TRP 117 HZ3 0.21 0.01 -0.06 -0.04 7.13 7.24 2obiA1 TRP 117 HH2 0.09 -0.06 -0.15 -0.04 7.19 7.03 2obiA1 LYS 118 H -0.29 0.40 -0.18 -0.55 8.42 7.79 2obiA1 LYS 118 HA -0.40 0.03 0.38 -0.75 4.32 3.58 2obiA1 LYS 118 HB2 -1.45 0.05 0.01 -0.04 1.87 0.44 2obiA1 LYS 118 HB3 -2.49 -0.03 -0.11 -0.04 1.79 -0.88 2obiA1 LYS 118 HG2 -0.48 -0.04 -0.12 -0.04 1.46 0.78 2obiA1 LYS 118 HG3 -0.50 0.11 -0.30 -0.04 1.46 0.73 2obiA1 LYS 118 HD2 -1.10 -0.05 -0.10 -0.04 1.69 0.40 2obiA1 LYS 118 HD3 -0.92 -0.06 -0.08 -0.04 1.68 0.59 2obiA1 LYS 118 HE2 -0.18 -0.03 -0.10 -0.04 2.99 2.64 2obiA1 LYS 118 HE3 -0.23 0.25 -0.19 -0.04 2.99 2.78 2obiA1 TRP 119 H -0.17 0.47 -0.35 -0.55 7.97 7.38 2obiA1 TRP 119 HA 0.34 0.04 0.31 -0.75 4.62 4.55 2obiA1 TRP 119 HB2 0.31 -0.01 0.01 -0.04 3.23 3.50 2obiA1 TRP 119 HB3 -0.44 0.07 0.11 -0.04 3.23 2.93 2obiA1 TRP 119 HD1 0.32 0.18 -0.02 -0.04 7.22 7.66 2obiA1 TRP 119 HE1 0.11 0.42 -0.29 -0.04 10.20 10.40 2obiA1 TRP 119 HE3 -0.38 0.12 -0.13 -0.04 7.59 7.16 2obiA1 TRP 119 HZ2 0.02 0.12 -0.48 -0.04 7.44 7.05 2obiA1 TRP 119 HZ3 -0.21 -0.02 -0.08 -0.04 7.13 6.78 2obiA1 TRP 119 HH2 -0.07 0.10 0.10 -0.04 7.19 7.28 2obiA1 MET 120 H -0.25 0.54 -0.10 -0.55 8.47 8.12 2obiA1 MET 120 HA -0.77 -0.04 0.29 -0.75 4.52 3.24 2obiA1 MET 120 HB2 -1.07 0.05 0.11 -0.04 2.15 1.19 2obiA1 MET 120 HB3 -1.63 -0.01 -0.02 -0.04 2.03 0.32 2obiA1 MET 120 HG2 -0.21 -0.07 -0.02 -0.04 2.63 2.29 2obiA1 MET 120 HG3 -0.46 0.25 -0.00 -0.04 2.56 2.30 2obiA1 MET 120 HE3 -2.26 -0.01 -0.16 -0.04 2.10 -0.37 2obiA1 LYS 121 H -0.28 0.40 -0.40 -0.55 8.42 7.59 2obiA1 LYS 121 HA 0.03 0.22 0.22 -0.75 4.32 4.04 2obiA1 LYS 121 HB2 -0.07 0.11 0.03 -0.04 1.87 1.90 2obiA1 LYS 121 HB3 0.02 -0.13 -0.03 -0.04 1.79 1.62 2obiA1 LYS 121 HG2 0.20 0.05 0.00 -0.04 1.46 1.67 2obiA1 LYS 121 HG3 -0.01 0.16 0.05 -0.04 1.46 1.63 2obiA1 LYS 121 HD2 0.08 -0.07 -0.20 -0.04 1.69 1.45 2obiA1 LYS 121 HD3 0.18 -0.17 -0.01 -0.04 1.68 1.64 2obiA1 LYS 121 HE2 0.03 0.04 -0.23 -0.04 2.99 2.79 2obiA1 LYS 121 HE3 -0.06 0.02 -0.07 -0.04 2.99 2.84 2obiA1 ILE 122 H -0.17 0.34 -0.50 -0.55 8.25 7.36 2obiA1 ILE 122 HA -0.04 0.14 0.87 -0.75 4.18 4.40 2obiA1 ILE 122 HB 0.01 -0.07 0.10 -0.04 1.89 1.89 2obiA1 ILE 122 HG12 0.16 0.10 0.05 -0.04 1.49 1.76 2obiA1 ILE 122 HG13 -0.18 0.08 -0.22 -0.04 1.21 0.85 2obiA1 ILE 122 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.94 2obiA1 ILE 122 HD13 0.14 -0.03 -0.02 -0.04 0.88 0.93 2obiA1 GLN 123 H -0.34 0.37 -0.22 -0.55 8.47 7.73 2obiA1 GLN 123 HA -0.29 0.13 0.51 -0.75 4.36 3.97 2obiA1 GLN 123 HB2 -0.34 -0.00 0.10 -0.04 2.15 1.86 2obiA1 GLN 123 HB3 -0.33 -0.05 0.12 -0.04 2.02 1.73 2obiA1 GLN 123 HG2 -1.14 0.25 0.09 -0.04 2.40 1.57 2obiA1 GLN 123 HG3 -1.25 -0.17 0.03 -0.04 2.39 0.95 2obiA1 GLN 123 HE21 -0.68 0.06 -0.08 -0.04 6.97 6.22 2obiA1 GLN 123 HE22 -1.23 0.38 -0.04 -0.04 7.69 6.76 2obiA1 PRO 124 HA -0.06 0.09 0.41 -0.51 4.44 4.38 2obiA1 PRO 124 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 2obiA1 PRO 124 HB3 -0.04 0.02 0.11 -0.04 2.02 2.06 2obiA1 PRO 124 HG2 -0.04 0.03 0.12 -0.04 2.03 2.09 2obiA1 PRO 124 HG3 -0.05 0.05 0.12 -0.04 2.03 2.11 2obiA1 PRO 124 HD2 -0.13 0.07 0.24 -0.04 3.68 3.82 2obiA1 PRO 124 HD3 -0.12 0.22 0.25 -0.04 3.65 3.96 2obiA1 LYS 125 H -0.09 0.13 -0.26 -0.55 8.42 7.64 2obiA1 LYS 125 HA -0.07 0.19 0.71 -0.75 4.32 4.40 2obiA1 LYS 125 HB2 -0.07 0.07 -0.35 -0.04 1.87 1.48 2obiA1 LYS 125 HB3 -0.08 -0.00 -0.27 -0.04 1.79 1.39 2obiA1 LYS 125 HG2 -0.05 -0.09 -0.07 -0.04 1.46 1.21 2obiA1 LYS 125 HG3 -0.03 0.08 0.02 -0.04 1.46 1.48 2obiA1 LYS 125 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.60 2obiA1 LYS 125 HD3 -0.05 0.06 -0.24 -0.04 1.68 1.41 2obiA1 LYS 125 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2obiA1 LYS 125 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 2obiA1 GLY 126 H -0.09 0.41 -0.56 -0.55 8.43 7.65 2obiA1 GLY 126 HA2 0.12 0.03 0.59 -0.51 4.01 4.24 2obiA1 GLY 126 HA3 0.03 0.21 0.25 -0.51 4.01 3.98 2obiA1 LYS 127 H -0.05 0.13 -0.23 -0.55 8.42 7.72 2obiA1 LYS 127 HA 0.00 0.21 0.49 -0.75 4.32 4.27 2obiA1 LYS 127 HB2 -0.04 0.02 0.04 -0.04 1.87 1.85 2obiA1 LYS 127 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.70 2obiA1 LYS 127 HG2 -0.03 0.05 -0.00 -0.04 1.46 1.44 2obiA1 LYS 127 HG3 -0.05 0.26 -0.20 -0.04 1.46 1.42 2obiA1 LYS 127 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.60 2obiA1 LYS 127 HD3 -0.02 -0.10 -0.01 -0.04 1.68 1.51 2obiA1 LYS 127 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2obiA1 LYS 127 HE3 -0.05 0.16 -0.18 -0.04 2.99 2.88 2obiA1 GLY 128 H 0.01 -0.03 0.04 -0.55 8.43 7.90 2obiA1 GLY 128 HA2 -0.03 0.12 0.65 -0.51 4.01 4.24 2obiA1 GLY 128 HA3 0.01 0.18 0.35 -0.51 4.01 4.04 2obiA1 ILE 129 H -0.01 0.15 0.11 -0.55 8.25 7.95 2obiA1 ILE 129 HA -0.01 0.09 0.83 -0.75 4.18 4.33 2obiA1 ILE 129 HB -0.02 -0.02 0.11 -0.04 1.89 1.93 2obiA1 ILE 129 HG12 -0.02 0.01 0.01 -0.04 1.49 1.44 2obiA1 ILE 129 HG13 -0.03 0.05 -0.16 -0.04 1.21 1.02 2obiA1 ILE 129 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2obiA1 ILE 129 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 2obiA1 LEU 130 H -0.00 0.11 0.09 -0.55 8.37 8.02 2obiA1 LEU 130 HA 0.01 -0.03 0.33 -0.75 4.35 3.90 2obiA1 LEU 130 HB2 0.01 0.21 -0.19 -0.04 1.64 1.62 2obiA1 LEU 130 HB3 0.02 -0.02 0.28 -0.04 1.64 1.88 2obiA1 LEU 130 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 2obiA1 LEU 130 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2obiA1 LEU 130 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2obiA1 GLY 131 H 0.01 0.04 -0.14 -0.55 8.43 7.79 2obiA1 GLY 131 HA2 0.02 0.01 0.26 -0.51 4.01 3.79 2obiA1 GLY 131 HA3 0.03 0.11 0.52 -0.51 4.01 4.15 2obiA1 ASN 132 H 0.03 0.09 0.11 -0.55 8.53 8.22 2obiA1 ASN 132 HA 0.03 0.05 0.62 -0.75 4.76 4.71 2obiA1 ASN 132 HB2 0.04 -0.09 0.01 -0.04 2.88 2.81 2obiA1 ASN 132 HB3 0.04 0.20 0.14 -0.04 2.79 3.13 2obiA1 ASN 132 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2obiA1 ASN 132 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 2obiA1 ALA 133 H 0.05 -0.02 -0.19 -0.55 8.40 7.69 2obiA1 ALA 133 HA 0.09 -0.03 0.26 -0.75 4.34 3.90 2obiA1 ALA 133 HB3 0.08 0.01 -0.01 -0.04 1.41 1.46 2obiA1 ILE 134 H 0.16 0.03 0.10 -0.55 8.25 7.99 2obiA1 ILE 134 HA 0.12 0.12 0.59 -0.75 4.18 4.25 2obiA1 ILE 134 HB 0.26 -0.12 0.00 -0.04 1.89 1.99 2obiA1 ILE 134 HG12 0.26 0.05 0.03 -0.04 1.49 1.78 2obiA1 ILE 134 HG13 0.34 -0.08 -0.02 -0.04 1.21 1.42 2obiA1 ILE 134 HG23 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2obiA1 ILE 134 HD13 0.49 0.05 -0.04 -0.04 0.88 1.34 2obiA1 LYS 135 H 0.01 0.11 0.17 -0.55 8.42 8.15 2obiA1 LYS 135 HA 0.16 0.16 0.52 -0.75 4.32 4.41 2obiA1 LYS 135 HB2 0.04 -0.07 0.08 -0.04 1.87 1.89 2obiA1 LYS 135 HB3 0.09 -0.03 0.02 -0.04 1.79 1.82 2obiA1 LYS 135 HG2 0.04 0.12 0.02 -0.04 1.46 1.60 2obiA1 LYS 135 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 2obiA1 LYS 135 HD2 0.08 -0.09 -0.02 -0.04 1.69 1.61 2obiA1 LYS 135 HD3 0.10 -0.02 -0.28 -0.04 1.68 1.43 2obiA1 LYS 135 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 2obiA1 LYS 135 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2obiA1 TRP 136 H -0.21 0.22 0.07 -0.55 7.97 7.50 2obiA1 TRP 136 HA -1.01 0.06 0.29 -0.75 4.62 3.21 2obiA1 TRP 136 HB2 -0.13 0.07 -0.23 -0.04 3.23 2.89 2obiA1 TRP 136 HB3 -0.15 0.13 -0.06 -0.04 3.23 3.11 2obiA1 TRP 136 HD1 0.02 0.09 0.01 -0.04 7.22 7.30 2obiA1 TRP 136 HE1 0.07 -0.06 0.01 -0.04 10.20 10.18 2obiA1 TRP 136 HE3 0.09 0.42 0.22 -0.04 7.59 8.28 2obiA1 TRP 136 HZ2 0.08 0.04 -0.11 -0.04 7.44 7.40 2obiA1 TRP 136 HZ3 0.15 0.04 0.04 -0.04 7.13 7.33 2obiA1 TRP 136 HH2 0.08 -0.02 -0.04 -0.04 7.19 7.17 2obiA1 ASN 137 H -1.13 0.08 0.06 -0.55 8.53 7.00 2obiA1 ASN 137 HA -0.43 0.04 0.42 -0.75 4.76 4.03 2obiA1 ASN 137 HB2 0.11 -0.04 -0.03 -0.04 2.88 2.88 2obiA1 ASN 137 HB3 -0.45 0.02 -0.08 -0.04 2.79 2.23 2obiA1 ASN 137 HD21 -0.43 0.22 0.04 -0.04 7.03 6.82 2obiA1 ASN 137 HD22 -0.09 -0.06 0.00 -0.04 7.74 7.56 2obiA1 PHE 138 H -0.42 0.49 0.25 -0.55 8.34 8.11 2obiA1 PHE 138 HA 0.00 0.18 0.36 -0.75 4.62 4.41 2obiA1 PHE 138 HB2 0.03 0.14 -0.04 -0.04 3.15 3.24 2obiA1 PHE 138 HB3 -0.01 0.04 0.12 -0.04 3.06 3.18 2obiA1 PHE 138 HD2 -0.01 0.02 -0.21 -0.04 7.28 7.04 2obiA1 PHE 138 HE2 -0.14 -0.02 -0.09 -0.04 7.38 7.09 2obiA1 PHE 138 HZ 0.14 0.16 0.11 -0.04 7.32 7.69 2obiA1 THR 139 H 0.03 0.02 0.01 -0.55 8.28 7.78 2obiA1 THR 139 HA 0.04 0.23 0.74 -0.75 4.39 4.64 2obiA1 THR 139 HB 0.22 -0.11 0.11 -0.04 4.32 4.49 2obiA1 THR 139 HG23 -0.15 0.04 -0.04 -0.04 1.22 1.03 2obiA1 LYS 140 H -0.04 0.72 0.31 -0.55 8.42 8.86 2obiA1 LYS 140 HA 0.09 0.25 0.94 -0.75 4.32 4.84 2obiA1 LYS 140 HB2 0.05 -0.05 0.05 -0.04 1.87 1.88 2obiA1 LYS 140 HB3 -0.00 -0.01 -0.09 -0.04 1.79 1.65 2obiA1 LYS 140 HG2 -0.06 -0.07 -0.15 -0.04 1.46 1.14 2obiA1 LYS 140 HG3 0.06 0.01 -0.35 -0.04 1.46 1.13 2obiA1 LYS 140 HD2 0.05 0.07 -0.28 -0.04 1.69 1.50 2obiA1 LYS 140 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.43 2obiA1 LYS 140 HE2 -0.05 -0.16 -0.11 -0.04 2.99 2.63 2obiA1 LYS 140 HE3 0.08 -0.15 -0.17 -0.04 2.99 2.71 2obiA1 PHE 141 H 0.16 0.71 0.34 -0.55 8.34 9.01 2obiA1 PHE 141 HA -0.04 0.30 1.06 -0.75 4.62 5.19 2obiA1 PHE 141 HB2 -0.27 -0.08 0.16 -0.04 3.15 2.92 2obiA1 PHE 141 HB3 -0.18 0.03 0.02 -0.04 3.06 2.88 2obiA1 PHE 141 HD2 -0.30 0.04 -0.07 -0.04 7.28 6.90 2obiA1 PHE 141 HE2 -0.09 0.07 -0.09 -0.04 7.38 7.22 2obiA1 PHE 141 HZ -0.06 0.07 -0.10 -0.04 7.32 7.19 2obiA1 LEU 142 H 0.06 0.66 0.27 -0.55 8.37 8.81 2obiA1 LEU 142 HA 0.00 0.30 1.02 -0.75 4.35 4.92 2obiA1 LEU 142 HB2 0.20 -0.02 -0.02 -0.04 1.64 1.76 2obiA1 LEU 142 HB3 -0.00 -0.10 0.14 -0.04 1.64 1.64 2obiA1 LEU 142 HG -0.27 -0.02 -0.24 -0.04 1.64 1.07 2obiA1 LEU 142 HD13 -0.06 0.05 -0.11 -0.04 0.93 0.77 2obiA1 LEU 142 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.66 2obiA1 ILE 143 H -0.04 0.79 0.36 -0.55 8.25 8.80 2obiA1 ILE 143 HA -0.04 0.23 0.90 -0.75 4.18 4.52 2obiA1 ILE 143 HB -0.01 -0.03 0.11 -0.04 1.89 1.92 2obiA1 ILE 143 HG12 -0.03 0.09 -0.27 -0.04 1.49 1.24 2obiA1 ILE 143 HG13 -0.06 -0.05 -0.16 -0.04 1.21 0.90 2obiA1 ILE 143 HG23 0.02 0.05 -0.29 -0.04 0.93 0.67 2obiA1 ILE 143 HD13 -0.01 0.02 -0.31 -0.04 0.88 0.54 2obiA1 ASP 144 H -0.05 0.50 0.25 -0.55 8.40 8.55 2obiA1 ASP 144 HA -0.05 0.22 0.60 -0.75 4.63 4.64 2obiA1 ASP 144 HB2 0.12 0.02 0.21 -0.04 2.71 3.01 2obiA1 ASP 144 HB3 -0.13 0.08 0.09 -0.04 2.70 2.70 2obiA1 LYS 145 H 0.12 0.22 0.14 -0.55 8.42 8.34 2obiA1 LYS 145 HA 0.19 0.50 0.22 -0.75 4.32 4.48 2obiA1 LYS 145 HB2 0.08 -0.10 0.06 -0.04 1.87 1.86 2obiA1 LYS 145 HB3 0.11 0.22 -0.04 -0.04 1.79 2.04 2obiA1 LYS 145 HG2 0.10 -0.07 0.09 -0.04 1.46 1.54 2obiA1 LYS 145 HG3 0.09 -0.05 -0.16 -0.04 1.46 1.29 2obiA1 LYS 145 HD2 0.04 0.14 0.05 -0.04 1.69 1.88 2obiA1 LYS 145 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 2obiA1 LYS 145 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.89 2obiA1 LYS 145 HE3 0.02 0.01 0.01 -0.04 2.99 3.00 2obiA1 ASN 146 H 0.10 -0.01 -0.39 -0.55 8.53 7.68 2obiA1 ASN 146 HA 0.22 0.20 0.78 -0.75 4.76 5.21 2obiA1 ASN 146 HB2 0.06 -0.05 0.01 -0.04 2.88 2.87 2obiA1 ASN 146 HB3 0.07 0.03 0.12 -0.04 2.79 2.98 2obiA1 ASN 146 HD21 0.06 0.05 -0.01 -0.04 7.03 7.09 2obiA1 ASN 146 HD22 0.07 -0.01 0.00 -0.04 7.74 7.76 2obiA1 GLY 147 H 0.02 0.61 -0.27 -0.55 8.43 8.24 2obiA1 GLY 147 HA2 -0.22 0.13 0.22 -0.51 4.01 3.64 2obiA1 GLY 147 HA3 -0.78 -0.07 0.50 -0.51 4.01 3.16 2obiA1 CYS 148 H 0.02 -0.02 -0.12 -0.55 8.50 7.83 2obiA1 CYS 148 HA 0.26 0.18 0.71 -0.75 4.58 4.98 2obiA1 CYS 148 HB2 0.05 -0.10 0.01 -0.04 2.97 2.89 2obiA1 CYS 148 HB3 0.06 0.13 -0.01 -0.04 2.97 3.10 2obiA1 VAL 149 H -0.00 0.16 0.15 -0.55 8.24 8.00 2obiA1 VAL 149 HA -0.02 0.17 0.65 -0.75 4.13 4.17 2obiA1 VAL 149 HB -0.21 -0.09 0.10 -0.04 2.12 1.88 2obiA1 VAL 149 HG13 0.02 0.03 -0.33 -0.04 0.97 0.64 2obiA1 VAL 149 HG23 -0.28 0.02 0.02 -0.04 0.95 0.67 2obiA1 VAL 150 H -0.08 0.73 0.44 -0.55 8.24 8.77 2obiA1 VAL 150 HA -0.05 0.19 1.03 -0.75 4.13 4.54 2obiA1 VAL 150 HB -0.04 0.00 0.06 -0.04 2.12 2.09 2obiA1 VAL 150 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 2obiA1 VAL 150 HG23 -0.61 0.02 -0.18 -0.04 0.95 0.13 2obiA1 LYS 151 H -0.08 0.27 0.30 -0.55 8.42 8.36 2obiA1 LYS 151 HA -0.18 0.18 0.52 -0.75 4.32 4.09 2obiA1 LYS 151 HB2 -0.12 0.11 -0.22 -0.04 1.87 1.60 2obiA1 LYS 151 HB3 -0.19 -0.11 -0.04 -0.04 1.79 1.41 2obiA1 LYS 151 HG2 -1.08 0.01 -0.08 -0.04 1.46 0.27 2obiA1 LYS 151 HG3 -0.36 0.04 0.17 -0.04 1.46 1.28 2obiA1 LYS 151 HD2 -0.11 0.04 0.02 -0.04 1.69 1.59 2obiA1 LYS 151 HD3 -0.07 -0.05 -0.06 -0.04 1.68 1.46 2obiA1 LYS 151 HE2 -0.38 -0.02 -0.05 -0.04 2.99 2.50 2obiA1 LYS 151 HE3 -0.22 0.02 0.02 -0.04 2.99 2.77 2obiA1 ARG 152 H -0.37 0.28 0.25 -0.55 8.46 8.06 2obiA1 ARG 152 HA -0.44 0.22 1.03 -0.75 4.34 4.40 2obiA1 ARG 152 HB2 -0.38 0.04 0.08 -0.04 1.90 1.60 2obiA1 ARG 152 HB3 -0.28 0.05 0.08 -0.04 1.80 1.60 2obiA1 ARG 152 HG2 -0.36 -0.12 -0.31 -0.04 1.67 0.83 2obiA1 ARG 152 HG3 -1.07 -0.03 -0.01 -0.04 1.67 0.53 2obiA1 ARG 152 HD2 -0.23 0.14 -0.11 -0.04 3.22 2.99 2obiA1 ARG 152 HD3 -0.16 0.17 -0.30 -0.04 3.22 2.89 2obiA1 TYR 153 H -0.15 0.78 0.37 -0.55 8.29 8.75 2obiA1 TYR 153 HA -0.11 0.10 0.89 -0.75 4.56 4.69 2obiA1 TYR 153 HB2 -0.10 -0.02 0.08 -0.04 3.06 2.99 2obiA1 TYR 153 HB3 -0.07 0.01 0.01 -0.04 2.98 2.89 2obiA1 TYR 153 HD2 -0.09 0.04 -0.18 -0.04 7.15 6.87 2obiA1 TYR 153 HE2 -0.06 0.00 -0.19 -0.04 6.85 6.56 2obiA1 GLY 154 H 0.02 0.08 0.16 -0.55 8.43 8.15 2obiA1 GLY 154 HA2 -0.02 0.14 0.50 -0.51 4.01 4.12 2obiA1 GLY 154 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 2obiA1 PRO 155 HA 0.13 0.38 0.23 -0.51 4.44 4.67 2obiA1 PRO 155 HB2 0.08 -0.06 -0.07 -0.04 2.28 2.19 2obiA1 PRO 155 HB3 0.21 0.17 -0.04 -0.04 2.02 2.32 2obiA1 PRO 155 HG2 0.10 -0.04 -0.06 -0.04 2.03 1.99 2obiA1 PRO 155 HG3 0.05 0.13 -0.21 -0.04 2.03 1.96 2obiA1 PRO 155 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 2obiA1 PRO 155 HD3 0.01 0.12 0.18 -0.04 3.65 3.92 2obiA1 MET 156 H 0.02 0.03 -0.35 -0.55 8.47 7.62 2obiA1 MET 156 HA 0.01 0.15 0.61 -0.75 4.52 4.53 2obiA1 MET 156 HB2 -0.00 -0.01 -0.02 -0.04 2.15 2.07 2obiA1 MET 156 HB3 -0.01 0.00 0.06 -0.04 2.03 2.04 2obiA1 MET 156 HG2 -0.02 -0.04 -0.07 -0.04 2.63 2.46 2obiA1 MET 156 HG3 -0.03 0.02 -0.02 -0.04 2.56 2.49 2obiA1 MET 156 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 2obiA1 GLU 157 H 0.03 0.45 -0.36 -0.55 8.60 8.17 2obiA1 GLU 157 HA 0.01 0.02 0.62 -0.75 4.29 4.19 2obiA1 GLU 157 HB2 0.08 0.12 0.09 -0.04 2.09 2.34 2obiA1 GLU 157 HB3 0.07 0.02 -0.02 -0.04 1.99 2.02 2obiA1 GLU 157 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 2obiA1 GLU 157 HG3 0.03 -0.13 -0.01 -0.04 2.34 2.19 2obiA1 GLU 158 H -0.02 0.12 0.13 -0.55 8.60 8.29 2obiA1 GLU 158 HA -0.06 0.18 0.20 -0.75 4.29 3.85 2obiA1 GLU 158 HB2 -0.04 0.01 0.06 -0.04 2.09 2.09 2obiA1 GLU 158 HB3 -0.03 0.09 0.09 -0.04 1.99 2.09 2obiA1 GLU 158 HG2 -0.02 0.04 0.09 -0.04 2.34 2.40 2obiA1 GLU 158 HG3 -0.03 -0.27 -0.14 -0.04 2.34 1.86 2obiA1 PRO 159 HA -0.16 0.13 0.30 -0.51 4.44 4.20 2obiA1 PRO 159 HB2 -0.05 -0.02 -0.12 -0.04 2.28 2.05 2obiA1 PRO 159 HB3 -0.09 0.05 -0.03 -0.04 2.02 1.91 2obiA1 PRO 159 HG2 -0.09 0.12 0.15 -0.04 2.03 2.17 2obiA1 PRO 159 HG3 -0.09 0.10 0.05 -0.04 2.03 2.05 2obiA1 PRO 159 HD2 -0.07 0.09 0.10 -0.04 3.68 3.76 2obiA1 PRO 159 HD3 -0.10 0.18 0.12 -0.04 3.65 3.81 2obiA1 LEU 160 H -0.04 0.10 -0.32 -0.55 8.37 7.56 2obiA1 LEU 160 HA -0.01 0.09 0.38 -0.75 4.35 4.05 2obiA1 LEU 160 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.61 2obiA1 LEU 160 HB3 0.01 0.04 0.04 -0.04 1.64 1.68 2obiA1 LEU 160 HG 0.01 -0.05 0.02 -0.04 1.64 1.59 2obiA1 LEU 160 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 2obiA1 LEU 160 HD23 0.06 0.02 -0.02 -0.04 0.89 0.90 2obiA1 VAL 161 H -0.06 0.49 -0.37 -0.55 8.24 7.75 2obiA1 VAL 161 HA -0.02 0.03 0.41 -0.75 4.13 3.80 2obiA1 VAL 161 HB -0.07 0.20 -0.06 -0.04 2.12 2.15 2obiA1 VAL 161 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 2obiA1 VAL 161 HG23 -0.01 -0.04 0.02 -0.04 0.95 0.89 2obiA1 ILE 162 H -0.21 0.50 -0.36 -0.55 8.25 7.63 2obiA1 ILE 162 HA -0.26 0.05 0.33 -0.75 4.18 3.55 2obiA1 ILE 162 HB -0.25 0.17 0.03 -0.04 1.89 1.80 2obiA1 ILE 162 HG12 -1.98 -0.03 -0.12 -0.04 1.49 -0.68 2obiA1 ILE 162 HG13 -0.60 0.01 -0.06 -0.04 1.21 0.52 2obiA1 ILE 162 HG23 -0.21 -0.02 -0.12 -0.04 0.93 0.54 2obiA1 ILE 162 HD13 -0.38 -0.01 -0.09 -0.04 0.88 0.36 2obiA1 GLU 163 H -0.06 0.40 -0.40 -0.55 8.60 7.99 2obiA1 GLU 163 HA -0.11 0.02 0.13 -0.75 4.29 3.58 2obiA1 GLU 163 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 2obiA1 GLU 163 HB3 0.03 0.11 0.11 -0.04 1.99 2.19 2obiA1 GLU 163 HG2 0.09 0.01 -0.18 -0.04 2.34 2.21 2obiA1 GLU 163 HG3 0.06 -0.02 0.02 -0.04 2.34 2.36 2obiA1 LYS 164 H -0.01 0.25 -0.26 -0.55 8.42 7.84 2obiA1 LYS 164 HA 0.01 0.06 0.35 -0.75 4.32 3.98 2obiA1 LYS 164 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 2obiA1 LYS 164 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 2obiA1 LYS 164 HG2 0.02 0.20 0.02 -0.04 1.46 1.65 2obiA1 LYS 164 HG3 0.02 0.02 -0.24 -0.04 1.46 1.22 2obiA1 LYS 164 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 2obiA1 LYS 164 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2obiA1 LYS 164 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2obiA1 LYS 164 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2obiA1 ASP 165 H -0.01 0.43 -0.43 -0.55 8.40 7.84 2obiA1 ASP 165 HA 0.03 0.10 0.62 -0.75 4.63 4.63 2obiA1 ASP 165 HB2 0.11 0.13 0.02 -0.04 2.71 2.94 2obiA1 ASP 165 HB3 0.18 -0.05 0.02 -0.04 2.70 2.82 2obiA1 LEU 166 H -0.12 0.42 -0.24 -0.55 8.37 7.88 2obiA1 LEU 166 HA -0.17 0.03 0.22 -0.75 4.35 3.67 2obiA1 LEU 166 HB2 -0.42 0.16 0.07 -0.04 1.64 1.41 2obiA1 LEU 166 HB3 -0.91 -0.04 -0.10 -0.04 1.64 0.54 2obiA1 LEU 166 HG -0.18 0.14 -0.16 -0.04 1.64 1.40 2obiA1 LEU 166 HD13 -0.27 -0.02 -0.11 -0.04 0.93 0.49 2obiA1 LEU 166 HD23 -0.13 -0.02 -0.18 -0.04 0.89 0.52 2obiA1 PRO 167 HA -0.02 0.04 0.39 -0.51 4.44 4.34 2obiA1 PRO 167 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 2obiA1 PRO 167 HB3 0.09 0.01 0.06 -0.04 2.02 2.13 2obiA1 PRO 167 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 2obiA1 PRO 167 HG3 0.10 0.01 0.04 -0.04 2.03 2.14 2obiA1 PRO 167 HD2 -0.06 0.24 -0.27 -0.04 3.68 3.54 2obiA1 PRO 167 HD3 -0.14 0.24 0.12 -0.04 3.65 3.83 2obiA1 HIS 168 H -0.07 0.24 -0.40 -0.55 8.41 7.64 2obiA1 HIS 168 HA -0.21 0.02 0.35 -0.75 4.63 4.04 2obiA1 HIS 168 HB2 -0.25 -0.02 0.08 -0.04 3.26 3.03 2obiA1 HIS 168 HB3 -0.67 0.16 0.02 -0.04 3.20 2.67 2obiA1 HIS 168 HD2 -0.16 -0.02 0.05 -0.04 6.97 6.80 2obiA1 HIS 168 HE1 -0.13 -0.03 0.00 -0.04 7.75 7.56 2obiA1 TYR 169 H -0.24 0.54 -0.47 -0.55 8.29 7.57 2obiA1 TYR 169 HA -0.14 0.12 0.78 -0.75 4.56 4.57 2obiA1 TYR 169 HB2 -0.21 0.12 0.01 -0.04 3.06 2.93 2obiA1 TYR 169 HB3 -0.05 -0.12 0.09 -0.04 2.98 2.87 2obiA1 TYR 169 HD2 -0.05 0.06 -0.01 -0.04 7.15 7.10 2obiA1 TYR 169 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.83 2obiA1 PHE 170 H -0.08 0.31 -0.14 -0.55 8.34 7.88 2obiA1 PHE 170 HA 0.05 0.20 0.59 -0.75 4.62 4.70 2obiA1 PHE 170 HB2 0.03 0.05 0.13 -0.04 3.15 3.32 2obiA1 PHE 170 HB3 0.05 0.03 0.11 -0.04 3.06 3.20 2obiA1 PHE 170 HD2 0.07 0.04 -0.11 -0.04 7.28 7.24 2obiA1 PHE 170 HE2 -0.10 -0.03 -0.21 -0.04 7.38 7.00 2obiA1 PHE 170 HZ -0.16 -0.06 -0.12 -0.04 7.32 6.94