============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 10 0.900 -18.732 16.556 12.703 -99.200 -91.000 TRP 12 1.040 -21.691 25.690 9.399 -99.200 -91.000 TRP6 12 1.020 -23.933 26.286 9.218 -99.200 -91.000 PHE 14 1.000 -22.847 23.714 3.647 -99.200 -91.000 HIS 24 0.900 -7.950 24.606 4.676 -99.200 -91.000 PHE 25 1.000 -4.721 23.408 -1.687 -99.200 -91.000 PHE 35 1.000 -19.286 16.402 -10.685 -99.200 -91.000 HIS 41 0.900 -7.411 32.072 -4.909 -99.200 -91.000 HIS 58 0.900 -15.680 21.177 14.134 -99.200 -91.000 PHE 70 1.000 -14.338 10.574 -1.713 -99.200 -91.000 PHE 76 1.000 -15.672 18.959 -15.323 -99.200 -91.000 TYR 80 0.840 -8.157 32.517 -11.835 -99.200 -91.000 TRP 127 1.040 -11.024 23.852 9.043 -99.200 -91.000 TRP6 127 1.020 -12.372 22.739 7.574 -99.200 -91.000 PHE 170 1.000 -3.511 36.185 2.564 -99.200 -91.000 HIS 184 0.900 -27.355 33.397 -2.446 -99.200 -91.000 PHE 189 1.000 -11.140 40.339 -5.339 -99.200 -91.000 TYR 199 0.840 -9.687 48.990 0.358 -99.200 -91.000 PHE 203 1.000 -17.390 36.060 0.412 -99.200 -91.000 PHE 209 1.000 -19.623 32.314 -12.099 -99.200 -91.000 TRP 212 1.040 -19.561 25.859 -16.247 -99.200 -91.000 TRP6 212 1.020 -18.327 25.946 -14.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppgE1 ILE 16 HA -0.00 -0.03 0.14 -0.75 4.18 3.54 1ppgE1 ILE 16 HB -0.02 0.02 -0.12 -0.04 1.89 1.73 1ppgE1 ILE 16 HG12 -0.01 -0.11 -0.22 -0.04 1.49 1.10 1ppgE1 ILE 16 HG13 -0.05 0.06 -0.34 -0.04 1.21 0.84 1ppgE1 ILE 16 HG23 -0.01 -0.05 -0.46 -0.04 0.93 0.37 1ppgE1 ILE 16 HD13 0.00 -0.02 -0.33 -0.04 0.88 0.49 1ppgE1 VAL 17 H 0.00 0.42 0.03 -0.55 8.24 8.15 1ppgE1 VAL 17 HA 0.02 0.36 0.69 -0.75 4.13 4.43 1ppgE1 VAL 17 HB 0.00 -0.19 -0.01 -0.04 2.12 1.88 1ppgE1 VAL 17 HG13 0.02 0.04 -0.15 -0.04 0.97 0.83 1ppgE1 VAL 17 HG23 0.02 -0.00 -0.36 -0.04 0.95 0.57 1ppgE1 GLY 18 H 0.01 0.24 0.18 -0.55 8.43 8.31 1ppgE1 GLY 18 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1ppgE1 GLY 18 HA3 0.01 0.06 0.45 -0.51 4.01 4.02 1ppgE1 GLY 19 H 0.00 0.06 -0.41 -0.55 8.43 7.54 1ppgE1 GLY 19 HA2 -0.00 0.05 0.58 -0.51 4.01 4.13 1ppgE1 GLY 19 HA3 -0.01 0.02 0.15 -0.51 4.01 3.66 1ppgE1 ARG 20 H 0.00 0.53 0.33 -0.55 8.46 8.77 1ppgE1 ARG 20 HA 0.01 0.14 0.66 -0.75 4.34 4.40 1ppgE1 ARG 20 HB2 0.02 -0.01 0.14 -0.04 1.90 2.01 1ppgE1 ARG 20 HB3 0.01 0.02 0.00 -0.04 1.80 1.80 1ppgE1 ARG 20 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1ppgE1 ARG 20 HG3 0.04 0.09 -0.26 -0.04 1.67 1.49 1ppgE1 ARG 20 HD2 0.03 0.02 -0.03 -0.04 3.22 3.21 1ppgE1 ARG 20 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1ppgE1 ARG 21 H 0.01 0.09 0.10 -0.55 8.46 8.11 1ppgE1 ARG 21 HA -0.00 0.26 0.72 -0.75 4.34 4.56 1ppgE1 ARG 21 HB2 0.02 -0.07 0.20 -0.04 1.90 2.01 1ppgE1 ARG 21 HB3 0.04 0.09 0.09 -0.04 1.80 1.99 1ppgE1 ARG 21 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.66 1ppgE1 ARG 21 HG3 -0.01 0.04 0.01 -0.04 1.67 1.68 1ppgE1 ARG 21 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1ppgE1 ARG 21 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 1ppgE1 ALA 22 H 0.03 0.62 0.20 -0.55 8.40 8.71 1ppgE1 ALA 22 HA 0.13 0.03 0.63 -0.75 4.34 4.38 1ppgE1 ALA 22 HB3 0.17 -0.02 -0.05 -0.04 1.41 1.46 1ppgE1 ARG 23 H -0.07 0.04 0.08 -0.55 8.46 7.95 1ppgE1 ARG 23 HA -0.11 0.14 0.47 -0.75 4.34 4.08 1ppgE1 ARG 23 HB2 -0.15 -0.04 0.14 -0.04 1.90 1.81 1ppgE1 ARG 23 HB3 -0.26 0.01 0.04 -0.04 1.80 1.55 1ppgE1 ARG 23 HG2 -0.14 0.06 0.10 -0.04 1.67 1.65 1ppgE1 ARG 23 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.57 1ppgE1 ARG 23 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 1ppgE1 ARG 23 HD3 -0.12 -0.03 0.02 -0.04 3.22 3.05 1ppgE1 PRO 24 HA -1.70 -0.02 0.50 -0.51 4.44 2.71 1ppgE1 PRO 24 HB2 -0.23 0.04 0.01 -0.04 2.28 2.06 1ppgE1 PRO 24 HB3 -0.72 0.01 0.05 -0.04 2.02 1.32 1ppgE1 PRO 24 HG2 -0.17 0.03 0.07 -0.04 2.03 1.93 1ppgE1 PRO 24 HG3 -0.35 0.03 0.07 -0.04 2.03 1.75 1ppgE1 PRO 24 HD2 -0.18 0.07 0.20 -0.04 3.68 3.73 1ppgE1 PRO 24 HD3 -0.19 0.25 0.15 -0.04 3.65 3.82 1ppgE1 HIS 25 H -0.67 0.17 0.15 -0.55 8.41 7.51 1ppgE1 HIS 25 HA -0.13 0.03 0.21 -0.75 4.63 3.99 1ppgE1 HIS 25 HB2 -0.15 0.16 -0.22 -0.04 3.26 3.01 1ppgE1 HIS 25 HB3 -0.10 0.05 0.12 -0.04 3.20 3.23 1ppgE1 HIS 25 HD2 0.03 0.13 -0.15 -0.04 6.97 6.93 1ppgE1 HIS 25 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1ppgE1 ALA 26 H -0.42 0.33 -0.81 -0.55 8.40 6.96 1ppgE1 ALA 26 HA -0.57 0.08 0.43 -0.75 4.34 3.52 1ppgE1 ALA 26 HB3 -0.77 -0.03 0.09 -0.04 1.41 0.66 1ppgE1 TRP 27 H -0.38 0.04 -0.25 -0.55 7.97 6.84 1ppgE1 TRP 27 HA -0.36 0.33 0.91 -0.75 4.62 4.74 1ppgE1 TRP 27 HB2 -0.35 -0.02 0.18 -0.04 3.23 3.00 1ppgE1 TRP 27 HB3 -0.80 -0.02 -0.03 -0.04 3.23 2.34 1ppgE1 TRP 27 HD1 -0.15 0.01 -0.06 -0.04 7.22 6.98 1ppgE1 TRP 27 HE1 -0.06 -0.02 -0.05 -0.04 10.20 10.03 1ppgE1 TRP 27 HE3 0.09 -0.01 -0.07 -0.04 7.59 7.55 1ppgE1 TRP 27 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 1ppgE1 TRP 27 HZ3 0.11 -0.02 -0.04 -0.04 7.13 7.15 1ppgE1 TRP 27 HH2 0.03 -0.02 -0.04 -0.04 7.19 7.11 1ppgE1 PRO 28 HA -0.03 0.15 -0.14 -0.51 4.44 3.90 1ppgE1 PRO 28 HB2 0.02 -0.21 -0.41 -0.04 2.28 1.63 1ppgE1 PRO 28 HB3 -0.01 0.16 -0.20 -0.04 2.02 1.93 1ppgE1 PRO 28 HG2 0.03 -0.06 -0.07 -0.04 2.03 1.89 1ppgE1 PRO 28 HG3 -0.04 0.21 -0.07 -0.04 2.03 2.09 1ppgE1 PRO 28 HD2 -0.09 0.06 0.05 -0.04 3.68 3.66 1ppgE1 PRO 28 HD3 -0.21 0.38 -0.16 -0.04 3.65 3.62 1ppgE1 PHE 29 H -0.90 0.14 -0.35 -0.55 8.34 6.68 1ppgE1 PHE 29 HA 0.10 0.27 0.70 -0.75 4.62 4.94 1ppgE1 PHE 29 HB2 0.08 -0.09 0.25 -0.04 3.15 3.34 1ppgE1 PHE 29 HB3 0.09 0.18 -0.07 -0.04 3.06 3.22 1ppgE1 PHE 29 HD2 0.11 0.02 -0.22 -0.04 7.28 7.14 1ppgE1 PHE 29 HE2 0.15 0.02 -0.09 -0.04 7.38 7.42 1ppgE1 PHE 29 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.32 1ppgE1 MET 30 H -0.08 0.31 0.07 -0.55 8.47 8.21 1ppgE1 MET 30 HA 0.23 0.11 0.55 -0.75 4.52 4.66 1ppgE1 MET 30 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.20 1ppgE1 MET 30 HB3 0.04 0.05 0.21 -0.04 2.03 2.29 1ppgE1 MET 30 HG2 -0.25 -0.07 -0.01 -0.04 2.63 2.26 1ppgE1 MET 30 HG3 0.08 0.01 -0.11 -0.04 2.56 2.50 1ppgE1 MET 30 HE3 0.15 0.01 0.05 -0.04 2.10 2.27 1ppgE1 VAL 31 H 0.24 0.85 0.51 -0.55 8.24 9.29 1ppgE1 VAL 31 HA 0.25 0.28 0.99 -0.75 4.13 4.90 1ppgE1 VAL 31 HB 0.15 -0.10 -0.22 -0.04 2.12 1.90 1ppgE1 VAL 31 HG13 0.10 0.00 -0.28 -0.04 0.97 0.76 1ppgE1 VAL 31 HG23 0.16 0.03 -0.25 -0.04 0.95 0.85 1ppgE1 SER 32 H 0.10 0.41 0.19 -0.55 8.46 8.62 1ppgE1 SER 32 HA 0.19 0.15 0.94 -0.75 4.49 5.01 1ppgE1 SER 32 HB2 -0.61 -0.01 -0.05 -0.04 3.95 3.24 1ppgE1 SER 32 HB3 -0.15 -0.00 0.25 -0.04 3.93 3.99 1ppgE1 LEU 33 H -0.30 0.64 0.28 -0.55 8.37 8.45 1ppgE1 LEU 33 HA -0.08 0.21 0.67 -0.75 4.35 4.41 1ppgE1 LEU 33 HB2 -0.89 0.01 0.10 -0.04 1.64 0.82 1ppgE1 LEU 33 HB3 -0.55 -0.01 -0.02 -0.04 1.64 1.03 1ppgE1 LEU 33 HG -0.15 -0.03 -0.34 -0.04 1.64 1.08 1ppgE1 LEU 33 HD13 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1ppgE1 LEU 33 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.63 1ppgE1 GLN 34 H 0.11 0.72 0.40 -0.55 8.47 9.16 1ppgE1 GLN 34 HA 0.24 0.14 0.74 -0.75 4.36 4.72 1ppgE1 GLN 34 HB2 0.03 -0.02 -0.06 -0.04 2.15 2.06 1ppgE1 GLN 34 HB3 0.05 0.05 -0.15 -0.04 2.02 1.93 1ppgE1 GLN 34 HG2 -0.02 -0.04 -0.33 -0.04 2.40 1.96 1ppgE1 GLN 34 HG3 -0.05 0.14 -0.56 -0.04 2.39 1.88 1ppgE1 GLN 34 HE21 -0.18 0.02 -0.06 -0.04 6.97 6.72 1ppgE1 GLN 34 HE22 -0.21 -0.04 -0.11 -0.04 7.69 7.29 1ppgE1 LEU 35 H 0.17 0.53 0.24 -0.55 8.37 8.76 1ppgE1 LEU 35 HA -0.01 0.26 0.60 -0.75 4.35 4.45 1ppgE1 LEU 35 HB2 -0.12 0.00 0.13 -0.04 1.64 1.60 1ppgE1 LEU 35 HB3 -0.11 -0.06 0.17 -0.04 1.64 1.60 1ppgE1 LEU 35 HG -0.35 -0.03 -0.25 -0.04 1.64 0.97 1ppgE1 LEU 35 HD13 -0.62 -0.00 -0.04 -0.04 0.93 0.23 1ppgE1 LEU 35 HD23 -0.16 0.06 -0.09 -0.04 0.89 0.65 1ppgE1 ARG 36 H -0.03 0.18 0.10 -0.55 8.46 8.16 1ppgE1 ARG 36 HA -0.01 0.08 0.37 -0.75 4.34 4.02 1ppgE1 ARG 36 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.83 1ppgE1 ARG 36 HB3 -0.01 0.04 0.06 -0.04 1.80 1.84 1ppgE1 ARG 36 HG2 -0.03 0.04 0.17 -0.04 1.67 1.82 1ppgE1 ARG 36 HG3 -0.04 -0.04 0.09 -0.04 1.67 1.64 1ppgE1 ARG 36 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 1ppgE1 ARG 36 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 1ppgE1 GLY 38 H -0.01 -0.07 -0.39 -0.55 8.43 7.42 1ppgE1 GLY 38 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 1ppgE1 GLY 38 HA3 0.01 -0.06 0.23 -0.51 4.01 3.68 1ppgE1 GLY 39 H 0.04 0.12 0.12 -0.55 8.43 8.17 1ppgE1 GLY 39 HA2 0.03 0.09 0.24 -0.51 4.01 3.85 1ppgE1 GLY 39 HA3 0.04 0.08 0.63 -0.51 4.01 4.25 1ppgE1 HIS 40 H 0.11 0.14 0.15 -0.55 8.41 8.26 1ppgE1 HIS 40 HA -0.04 0.26 0.44 -0.75 4.63 4.54 1ppgE1 HIS 40 HB2 -0.19 -0.00 0.11 -0.04 3.26 3.14 1ppgE1 HIS 40 HB3 -0.03 -0.02 0.14 -0.04 3.20 3.25 1ppgE1 HIS 40 HD2 0.08 -0.05 -0.42 -0.04 6.97 6.54 1ppgE1 HIS 40 HE1 0.27 -0.03 -0.12 -0.04 7.75 7.82 1ppgE1 PHE 41 H -0.56 0.49 0.37 -0.55 8.34 8.08 1ppgE1 PHE 41 HA -0.02 0.18 1.00 -0.75 4.62 5.02 1ppgE1 PHE 41 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.13 1ppgE1 PHE 41 HB3 -0.04 0.02 -0.11 -0.04 3.06 2.89 1ppgE1 PHE 41 HD2 -0.07 0.00 -0.10 -0.04 7.28 7.07 1ppgE1 PHE 41 HE2 -0.06 0.12 -0.28 -0.04 7.38 7.11 1ppgE1 PHE 41 HZ -0.05 -0.04 -0.16 -0.04 7.32 7.03 1ppgE1 CYS 42 H -1.17 0.34 0.36 -0.55 8.50 7.48 1ppgE1 CYS 42 HA -0.18 0.18 0.66 -0.75 4.58 4.48 1ppgE1 CYS 42 HB2 -0.72 -0.10 -0.04 -0.04 2.97 2.07 1ppgE1 CYS 42 HB3 -0.26 0.25 0.16 -0.04 2.97 3.07 1ppgE1 GLY 43 H -0.01 0.54 0.21 -0.55 8.43 8.62 1ppgE1 GLY 43 HA2 0.25 0.21 0.82 -0.51 4.01 4.77 1ppgE1 GLY 43 HA3 0.24 -0.01 0.31 -0.51 4.01 4.03 1ppgE1 ALA 44 H 0.18 0.49 0.36 -0.55 8.40 8.88 1ppgE1 ALA 44 HA 0.07 0.38 0.80 -0.75 4.34 4.83 1ppgE1 ALA 44 HB3 0.05 -0.04 -0.14 -0.04 1.41 1.24 1ppgE1 THR 45 H 0.09 0.56 0.40 -0.55 8.28 8.78 1ppgE1 THR 45 HA 0.20 0.32 1.01 -0.75 4.39 5.16 1ppgE1 THR 45 HB 0.06 -0.06 0.04 -0.04 4.32 4.33 1ppgE1 THR 45 HG23 0.04 0.02 -0.17 -0.04 1.22 1.07 1ppgE1 LEU 46 H 0.20 0.71 0.28 -0.55 8.37 9.01 1ppgE1 LEU 46 HA 0.09 0.11 0.71 -0.75 4.35 4.52 1ppgE1 LEU 46 HB2 0.14 -0.01 0.09 -0.04 1.64 1.81 1ppgE1 LEU 46 HB3 0.18 0.09 0.30 -0.04 1.64 2.17 1ppgE1 LEU 46 HG 0.07 -0.07 -0.07 -0.04 1.64 1.53 1ppgE1 LEU 46 HD13 0.03 0.02 0.05 -0.04 0.93 0.98 1ppgE1 LEU 46 HD23 0.08 0.01 -0.29 -0.04 0.89 0.65 1ppgE1 ILE 47 H 0.07 0.40 0.37 -0.55 8.25 8.54 1ppgE1 ILE 47 HA 0.01 0.20 0.95 -0.75 4.18 4.58 1ppgE1 ILE 47 HB -0.06 -0.00 0.09 -0.04 1.89 1.88 1ppgE1 ILE 47 HG12 0.03 0.02 -0.25 -0.04 1.49 1.25 1ppgE1 ILE 47 HG13 0.02 0.03 -0.27 -0.04 1.21 0.95 1ppgE1 ILE 47 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1ppgE1 ILE 47 HD13 -0.16 -0.02 -0.12 -0.04 0.88 0.54 1ppgE1 ALA 48 H 0.07 0.44 0.28 -0.55 8.40 8.64 1ppgE1 ALA 48 HA 0.04 0.17 0.50 -0.75 4.34 4.30 1ppgE1 ALA 48 HB3 0.19 0.04 0.03 -0.04 1.41 1.63 1ppgE1 PRO 49 HA -0.04 0.12 0.50 -0.51 4.44 4.50 1ppgE1 PRO 49 HB2 -0.06 0.03 0.10 -0.04 2.28 2.30 1ppgE1 PRO 49 HB3 -0.03 0.15 0.18 -0.04 2.02 2.27 1ppgE1 PRO 49 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 1ppgE1 PRO 49 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1ppgE1 PRO 49 HD2 0.04 0.15 0.21 -0.04 3.68 4.04 1ppgE1 PRO 49 HD3 0.03 0.18 0.25 -0.04 3.65 4.07 1ppgE1 ASN 50 H -0.02 0.04 -0.39 -0.55 8.53 7.61 1ppgE1 ASN 50 HA -0.34 0.24 1.04 -0.75 4.76 4.94 1ppgE1 ASN 50 HB2 -0.39 0.12 0.24 -0.04 2.88 2.81 1ppgE1 ASN 50 HB3 -0.23 -0.05 -0.03 -0.04 2.79 2.44 1ppgE1 ASN 50 HD21 -0.24 0.02 -0.04 -0.04 7.03 6.73 1ppgE1 ASN 50 HD22 -0.48 0.05 0.02 -0.04 7.74 7.29 1ppgE1 PHE 51 H 0.03 0.25 -0.07 -0.55 8.34 7.99 1ppgE1 PHE 51 HA -0.03 0.34 0.82 -0.75 4.62 4.99 1ppgE1 PHE 51 HB2 -0.08 -0.11 -0.04 -0.04 3.15 2.88 1ppgE1 PHE 51 HB3 -0.08 0.05 -0.14 -0.04 3.06 2.85 1ppgE1 PHE 51 HD2 -0.07 -0.08 -0.13 -0.04 7.28 6.96 1ppgE1 PHE 51 HE2 -0.14 -0.01 -0.06 -0.04 7.38 7.13 1ppgE1 PHE 51 HZ -0.16 0.07 -0.04 -0.04 7.32 7.14 1ppgE1 VAL 52 H 0.18 0.46 0.28 -0.55 8.24 8.61 1ppgE1 VAL 52 HA 0.09 0.29 0.64 -0.75 4.13 4.41 1ppgE1 VAL 52 HB 0.08 -0.05 0.08 -0.04 2.12 2.18 1ppgE1 VAL 52 HG13 0.08 0.00 -0.44 -0.04 0.97 0.58 1ppgE1 VAL 52 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.85 1ppgE1 MET 53 H 0.07 0.44 0.34 -0.55 8.47 8.77 1ppgE1 MET 53 HA 0.07 0.21 0.71 -0.75 4.52 4.76 1ppgE1 MET 53 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 1ppgE1 MET 53 HB3 0.05 -0.03 0.20 -0.04 2.03 2.22 1ppgE1 MET 53 HG2 0.06 0.02 -0.19 -0.04 2.63 2.49 1ppgE1 MET 53 HG3 0.07 -0.01 -0.04 -0.04 2.56 2.54 1ppgE1 MET 53 HE3 0.01 0.01 -0.12 -0.04 2.10 1.96 1ppgE1 SER 54 H 0.06 0.68 0.27 -0.55 8.46 8.91 1ppgE1 SER 54 HA 0.03 0.28 0.79 -0.75 4.49 4.83 1ppgE1 SER 54 HB2 0.01 -0.03 -0.16 -0.04 3.95 3.72 1ppgE1 SER 54 HB3 -0.02 -0.00 -0.06 -0.04 3.93 3.81 1ppgE1 ALA 55 H -0.09 0.25 0.17 -0.55 8.40 8.18 1ppgE1 ALA 55 HA -0.04 0.39 0.61 -0.75 4.34 4.55 1ppgE1 ALA 55 HB3 -0.14 0.01 0.15 -0.04 1.41 1.39 1ppgE1 ALA 56 H -0.18 0.14 -0.36 -0.55 8.40 7.45 1ppgE1 ALA 56 HA -0.17 0.13 0.11 -0.75 4.34 3.66 1ppgE1 ALA 56 HB3 -0.52 0.06 -0.04 -0.04 1.41 0.86 1ppgE1 HIS 57 H -0.25 0.08 -0.34 -0.55 8.41 7.35 1ppgE1 HIS 57 HA -0.21 0.09 0.32 -0.75 4.63 4.07 1ppgE1 HIS 57 HB2 0.10 0.08 0.05 -0.04 3.26 3.45 1ppgE1 HIS 57 HB3 -0.06 -0.05 0.03 -0.04 3.20 3.08 1ppgE1 HIS 57 HD2 0.01 -0.09 0.05 -0.04 6.97 6.90 1ppgE1 HIS 57 HE1 0.10 -0.06 -0.01 -0.04 7.75 7.73 1ppgE1 CYS 58 H -0.45 0.24 -0.56 -0.55 8.50 7.18 1ppgE1 CYS 58 HA -0.09 0.10 0.41 -0.75 4.58 4.25 1ppgE1 CYS 58 HB2 -0.16 0.21 0.03 -0.04 2.97 3.01 1ppgE1 CYS 58 HB3 -0.03 -0.00 -0.09 -0.04 2.97 2.80 1ppgE1 VAL 59 H -0.06 0.37 -0.39 -0.55 8.24 7.61 1ppgE1 VAL 59 HA 0.07 0.25 0.85 -0.75 4.13 4.54 1ppgE1 VAL 59 HB 0.03 -0.05 -0.00 -0.04 2.12 2.07 1ppgE1 VAL 59 HG13 0.09 -0.01 -0.29 -0.04 0.97 0.72 1ppgE1 VAL 59 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 1ppgE1 ALA 60 H -0.00 0.17 -0.24 -0.55 8.40 7.78 1ppgE1 ALA 60 HA 0.04 0.03 0.67 -0.75 4.34 4.32 1ppgE1 ALA 60 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 1ppgE1 ASN 61 H 0.02 0.14 0.09 -0.55 8.53 8.24 1ppgE1 ASN 61 HA 0.01 -0.02 0.13 -0.75 4.76 4.12 1ppgE1 ASN 61 HB2 0.04 0.25 -0.10 -0.04 2.88 3.03 1ppgE1 ASN 61 HB3 0.00 -0.03 0.19 -0.04 2.79 2.91 1ppgE1 ASN 61 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.92 1ppgE1 ASN 61 HD22 0.04 0.06 -0.12 -0.04 7.74 7.68 1ppgE1 VAL 62 H -0.01 0.32 -0.45 -0.55 8.24 7.55 1ppgE1 VAL 62 HA -0.08 0.23 1.03 -0.75 4.13 4.55 1ppgE1 VAL 62 HB -0.09 0.11 -0.14 -0.04 2.12 1.95 1ppgE1 VAL 62 HG13 -0.12 0.01 -0.26 -0.04 0.97 0.56 1ppgE1 VAL 62 HG23 -0.31 -0.01 -0.11 -0.04 0.95 0.49 1ppgE1 ASN 63 H -0.08 0.17 0.02 -0.55 8.53 8.09 1ppgE1 ASN 63 HA -0.03 0.12 0.81 -0.75 4.76 4.91 1ppgE1 ASN 63 HB2 -0.04 0.07 0.14 -0.04 2.88 3.01 1ppgE1 ASN 63 HB3 -0.06 0.01 0.21 -0.04 2.79 2.91 1ppgE1 ASN 63 HD21 -0.02 0.04 -0.01 -0.04 7.03 7.01 1ppgE1 ASN 63 HD22 -0.03 0.05 0.00 -0.04 7.74 7.72 1ppgE1 VAL 63 H -0.01 0.38 0.04 -0.55 8.24 8.10 1ppgE1 VAL 63 HA 0.01 0.10 0.51 -0.75 4.13 4.00 1ppgE1 VAL 63 HB 0.03 0.01 0.07 -0.04 2.12 2.18 1ppgE1 VAL 63 HG13 0.01 0.02 0.05 -0.04 0.97 1.00 1ppgE1 VAL 63 HG23 0.01 0.01 -0.16 -0.04 0.95 0.76 1ppgE1 ARG 63 H -0.01 0.01 -0.33 -0.55 8.46 7.58 1ppgE1 ARG 63 HA 0.00 0.19 0.15 -0.75 4.34 3.94 1ppgE1 ARG 63 HB2 -0.00 0.05 0.15 -0.04 1.90 2.05 1ppgE1 ARG 63 HB3 -0.00 0.03 0.04 -0.04 1.80 1.82 1ppgE1 ARG 63 HG2 -0.01 -0.08 0.08 -0.04 1.67 1.62 1ppgE1 ARG 63 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 1ppgE1 ARG 63 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 1ppgE1 ARG 63 HD3 -0.01 0.05 0.03 -0.04 3.22 3.25 1ppgE1 ALA 63 H -0.02 0.31 -0.70 -0.55 8.40 7.44 1ppgE1 ALA 63 HA -0.01 0.14 0.19 -0.75 4.34 3.90 1ppgE1 ALA 63 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.30 1ppgE1 VAL 64 H 0.01 0.24 -0.24 -0.55 8.24 7.70 1ppgE1 VAL 64 HA 0.07 0.17 0.88 -0.75 4.13 4.49 1ppgE1 VAL 64 HB 0.07 0.09 0.12 -0.04 2.12 2.36 1ppgE1 VAL 64 HG13 0.22 -0.03 -0.22 -0.04 0.97 0.90 1ppgE1 VAL 64 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 1ppgE1 ARG 65 H 0.10 0.89 0.40 -0.55 8.46 9.30 1ppgE1 ARG 65 HA 0.05 0.29 0.89 -0.75 4.34 4.81 1ppgE1 ARG 65 HB2 0.03 -0.00 -0.03 -0.04 1.90 1.86 1ppgE1 ARG 65 HB3 0.01 -0.04 -0.12 -0.04 1.80 1.62 1ppgE1 ARG 65 HG2 0.00 0.03 -0.12 -0.04 1.67 1.55 1ppgE1 ARG 65 HG3 0.02 -0.00 -0.72 -0.04 1.67 0.93 1ppgE1 ARG 65 HD2 -0.00 -0.01 -0.14 -0.04 3.22 3.03 1ppgE1 ARG 65 HD3 0.01 -0.02 -0.18 -0.04 3.22 2.99 1ppgE1 VAL 66 H 0.08 0.41 0.12 -0.55 8.24 8.30 1ppgE1 VAL 66 HA 0.06 0.15 0.62 -0.75 4.13 4.20 1ppgE1 VAL 66 HB 0.19 -0.10 0.06 -0.04 2.12 2.23 1ppgE1 VAL 66 HG13 0.12 -0.00 -0.25 -0.04 0.97 0.79 1ppgE1 VAL 66 HG23 0.09 0.02 -0.31 -0.04 0.95 0.71 1ppgE1 VAL 67 H 0.04 0.51 0.21 -0.55 8.24 8.45 1ppgE1 VAL 67 HA 0.04 0.18 0.82 -0.75 4.13 4.41 1ppgE1 VAL 67 HB -0.05 -0.04 0.23 -0.04 2.12 2.22 1ppgE1 VAL 67 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 1ppgE1 VAL 67 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.71 1ppgE1 LEU 68 H 0.14 0.93 0.38 -0.55 8.37 9.26 1ppgE1 LEU 68 HA 0.16 0.17 0.86 -0.75 4.35 4.78 1ppgE1 LEU 68 HB2 0.18 -0.02 0.10 -0.04 1.64 1.85 1ppgE1 LEU 68 HB3 0.15 0.03 0.14 -0.04 1.64 1.91 1ppgE1 LEU 68 HG 0.30 0.15 -0.05 -0.04 1.64 2.00 1ppgE1 LEU 68 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 1ppgE1 LEU 68 HD23 0.14 -0.01 -0.33 -0.04 0.89 0.65 1ppgE1 GLY 69 H 0.17 0.26 0.19 -0.55 8.43 8.50 1ppgE1 GLY 69 HA2 0.18 0.25 0.23 -0.51 4.01 4.16 1ppgE1 GLY 69 HA3 0.11 0.13 0.10 -0.51 4.01 3.83 1ppgE1 ALA 70 H 0.26 0.12 -0.19 -0.55 8.40 8.05 1ppgE1 ALA 70 HA 0.22 0.08 0.19 -0.75 4.34 4.07 1ppgE1 ALA 70 HB3 0.06 0.01 -0.14 -0.04 1.41 1.30 1ppgE1 HIS 71 H 0.28 0.09 -0.03 -0.55 8.41 8.21 1ppgE1 HIS 71 HA 0.25 0.18 0.62 -0.75 4.63 4.92 1ppgE1 HIS 71 HB2 -0.38 0.05 -0.03 -0.04 3.26 2.87 1ppgE1 HIS 71 HB3 -0.03 -0.02 0.12 -0.04 3.20 3.21 1ppgE1 HIS 71 HD2 -0.04 -0.00 -0.03 -0.04 6.97 6.85 1ppgE1 HIS 71 HE1 -0.11 0.14 -0.33 -0.04 7.75 7.41 1ppgE1 ASN 72 H 0.17 0.17 0.06 -0.55 8.53 8.38 1ppgE1 ASN 72 HA 0.01 0.21 0.59 -0.75 4.76 4.81 1ppgE1 ASN 72 HB2 0.05 0.03 0.05 -0.04 2.88 2.97 1ppgE1 ASN 72 HB3 0.07 0.01 0.17 -0.04 2.79 3.00 1ppgE1 ASN 72 HD21 0.02 0.02 -0.03 -0.04 7.03 6.99 1ppgE1 ASN 72 HD22 0.04 0.03 -0.01 -0.04 7.74 7.76 1ppgE1 LEU 73 H 0.00 0.87 0.22 -0.55 8.37 8.91 1ppgE1 LEU 73 HA -0.12 0.06 0.41 -0.75 4.35 3.95 1ppgE1 LEU 73 HB2 -0.22 0.07 0.09 -0.04 1.64 1.54 1ppgE1 LEU 73 HB3 -0.25 -0.01 0.06 -0.04 1.64 1.40 1ppgE1 LEU 73 HG -1.08 0.14 -0.00 -0.04 1.64 0.66 1ppgE1 LEU 73 HD13 -1.03 0.01 -0.00 -0.04 0.93 -0.14 1ppgE1 LEU 73 HD23 -0.71 -0.04 -0.13 -0.04 0.89 -0.04 1ppgE1 SER 74 H -0.01 -0.01 -0.22 -0.55 8.46 7.66 1ppgE1 SER 74 HA -0.02 0.19 0.61 -0.75 4.49 4.51 1ppgE1 SER 74 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 1ppgE1 SER 74 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.93 1ppgE1 ARG 75 H 0.01 0.25 -0.64 -0.55 8.46 7.52 1ppgE1 ARG 75 HA 0.01 0.09 0.49 -0.75 4.34 4.18 1ppgE1 ARG 75 HB2 0.04 -0.03 0.03 -0.04 1.90 1.89 1ppgE1 ARG 75 HB3 0.04 0.06 -0.28 -0.04 1.80 1.58 1ppgE1 ARG 75 HG2 0.05 -0.02 0.00 -0.04 1.67 1.66 1ppgE1 ARG 75 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 1ppgE1 ARG 75 HD2 0.02 0.06 -0.09 -0.04 3.22 3.17 1ppgE1 ARG 75 HD3 0.03 -0.09 -0.12 -0.04 3.22 2.99 1ppgE1 ARG 76 H 0.02 0.10 0.11 -0.55 8.46 8.13 1ppgE1 ARG 76 HA 0.01 0.17 0.76 -0.75 4.34 4.53 1ppgE1 ARG 76 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 1ppgE1 ARG 76 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 1ppgE1 ARG 76 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 1ppgE1 ARG 76 HG3 0.00 0.01 -0.02 -0.04 1.67 1.61 1ppgE1 ARG 76 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1ppgE1 ARG 76 HD3 0.02 -0.03 -0.13 -0.04 3.22 3.04 1ppgE1 GLU 77 H 0.03 0.28 0.08 -0.55 8.60 8.44 1ppgE1 GLU 77 HA 0.05 0.24 0.86 -0.75 4.29 4.68 1ppgE1 GLU 77 HB2 0.08 0.03 0.10 -0.04 2.09 2.26 1ppgE1 GLU 77 HB3 0.11 -0.02 0.02 -0.04 1.99 2.06 1ppgE1 GLU 77 HG2 0.11 0.04 -0.07 -0.04 2.34 2.38 1ppgE1 GLU 77 HG3 0.07 0.00 -0.65 -0.04 2.34 1.72 1ppgE1 PRO 78 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1ppgE1 PRO 78 HB2 -0.01 0.07 -0.11 -0.04 2.28 2.19 1ppgE1 PRO 78 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1ppgE1 PRO 78 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1ppgE1 PRO 78 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1ppgE1 PRO 78 HD2 0.03 0.17 0.21 -0.04 3.68 4.05 1ppgE1 PRO 78 HD3 0.01 0.14 0.01 -0.04 3.65 3.77 1ppgE1 THR 79 H 0.01 0.04 -0.31 -0.55 8.28 7.47 1ppgE1 THR 79 HA -0.04 -0.02 0.35 -0.75 4.39 3.93 1ppgE1 THR 79 HB 0.07 0.05 -0.08 -0.04 4.32 4.32 1ppgE1 THR 79 HG23 -0.20 -0.02 -0.03 -0.04 1.22 0.93 1ppgE1 ARG 80 H 0.02 0.25 -0.46 -0.55 8.46 7.72 1ppgE1 ARG 80 HA 0.06 0.27 0.47 -0.75 4.34 4.39 1ppgE1 ARG 80 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.80 1ppgE1 ARG 80 HB3 0.03 -0.04 -0.06 -0.04 1.80 1.68 1ppgE1 ARG 80 HG2 0.09 0.04 -0.34 -0.04 1.67 1.42 1ppgE1 ARG 80 HG3 0.05 0.18 0.06 -0.04 1.67 1.92 1ppgE1 ARG 80 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1ppgE1 ARG 80 HD3 0.00 -0.02 -0.14 -0.04 3.22 3.03 1ppgE1 GLN 81 H 0.06 0.44 0.25 -0.55 8.47 8.68 1ppgE1 GLN 81 HA -0.08 0.16 0.82 -0.75 4.36 4.51 1ppgE1 GLN 81 HB2 0.26 -0.09 0.09 -0.04 2.15 2.37 1ppgE1 GLN 81 HB3 0.11 -0.00 0.02 -0.04 2.02 2.10 1ppgE1 GLN 81 HG2 0.05 0.07 -0.08 -0.04 2.40 2.40 1ppgE1 GLN 81 HG3 0.07 0.12 -0.27 -0.04 2.39 2.26 1ppgE1 GLN 81 HE21 0.07 0.35 0.05 -0.04 6.97 7.39 1ppgE1 GLN 81 HE22 0.05 0.09 -0.06 -0.04 7.69 7.73 1ppgE1 VAL 82 H -0.31 0.20 0.13 -0.55 8.24 7.70 1ppgE1 VAL 82 HA -0.08 0.33 1.00 -0.75 4.13 4.62 1ppgE1 VAL 82 HB -0.15 -0.02 0.10 -0.04 2.12 2.01 1ppgE1 VAL 82 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1ppgE1 VAL 82 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.68 1ppgE1 PHE 83 H 0.10 0.48 0.30 -0.55 8.34 8.68 1ppgE1 PHE 83 HA 0.00 0.28 1.10 -0.75 4.62 5.25 1ppgE1 PHE 83 HB2 0.01 0.02 -0.03 -0.04 3.15 3.11 1ppgE1 PHE 83 HB3 -0.01 -0.19 0.21 -0.04 3.06 3.03 1ppgE1 PHE 83 HD2 0.00 -0.04 -0.12 -0.04 7.28 7.08 1ppgE1 PHE 83 HE2 0.00 -0.01 -0.15 -0.04 7.38 7.19 1ppgE1 PHE 83 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1ppgE1 ALA 84 H 0.19 0.04 0.29 -0.55 8.40 8.38 1ppgE1 ALA 84 HA 0.07 0.39 0.91 -0.75 4.34 4.96 1ppgE1 ALA 84 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1ppgE1 VAL 85 H 0.05 0.36 0.17 -0.55 8.24 8.27 1ppgE1 VAL 85 HA 0.05 0.22 0.80 -0.75 4.13 4.44 1ppgE1 VAL 85 HB 0.04 0.05 0.09 -0.04 2.12 2.26 1ppgE1 VAL 85 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 1ppgE1 VAL 85 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 1ppgE1 GLN 86 H 0.01 0.73 0.10 -0.55 8.47 8.76 1ppgE1 GLN 86 HA 0.01 0.09 0.56 -0.75 4.36 4.26 1ppgE1 GLN 86 HB2 -0.00 -0.03 -0.30 -0.04 2.15 1.77 1ppgE1 GLN 86 HB3 -0.01 0.03 -0.24 -0.04 2.02 1.76 1ppgE1 GLN 86 HG2 0.00 -0.03 -0.13 -0.04 2.40 2.20 1ppgE1 GLN 86 HG3 0.00 -0.03 0.03 -0.04 2.39 2.36 1ppgE1 GLN 86 HE21 0.00 0.03 0.01 -0.04 6.97 6.98 1ppgE1 GLN 86 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 1ppgE1 ARG 87 H 0.02 0.32 0.11 -0.55 8.46 8.36 1ppgE1 ARG 87 HA -0.08 0.05 0.46 -0.75 4.34 4.03 1ppgE1 ARG 87 HB2 -0.03 0.19 -0.20 -0.04 1.90 1.82 1ppgE1 ARG 87 HB3 0.04 -0.07 -0.11 -0.04 1.80 1.62 1ppgE1 ARG 87 HG2 -0.71 -0.03 -0.13 -0.04 1.67 0.76 1ppgE1 ARG 87 HG3 -0.39 -0.03 0.10 -0.04 1.67 1.31 1ppgE1 ARG 87 HD2 -0.12 -0.01 -0.01 -0.04 3.22 3.05 1ppgE1 ARG 87 HD3 -0.06 0.03 0.02 -0.04 3.22 3.17 1ppgE1 ILE 88 H -0.22 0.27 0.20 -0.55 8.25 7.95 1ppgE1 ILE 88 HA 0.06 0.35 0.87 -0.75 4.18 4.71 1ppgE1 ILE 88 HB 0.04 0.01 -0.03 -0.04 1.89 1.87 1ppgE1 ILE 88 HG12 -0.06 -0.04 0.06 -0.04 1.49 1.41 1ppgE1 ILE 88 HG13 -0.03 -0.03 -0.12 -0.04 1.21 0.99 1ppgE1 ILE 88 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 1ppgE1 ILE 88 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 1ppgE1 PHE 89 H 0.29 0.58 0.25 -0.55 8.34 8.90 1ppgE1 PHE 89 HA 0.18 0.16 0.96 -0.75 4.62 5.17 1ppgE1 PHE 89 HB2 0.13 -0.11 0.13 -0.04 3.15 3.27 1ppgE1 PHE 89 HB3 0.31 0.08 -0.00 -0.04 3.06 3.41 1ppgE1 PHE 89 HD2 0.11 0.00 -0.15 -0.04 7.28 7.20 1ppgE1 PHE 89 HE2 0.14 -0.00 -0.11 -0.04 7.38 7.37 1ppgE1 PHE 89 HZ 0.12 0.04 -0.08 -0.04 7.32 7.35 1ppgE1 GLU 90 H 0.21 0.21 0.22 -0.55 8.60 8.69 1ppgE1 GLU 90 HA 0.10 0.19 0.83 -0.75 4.29 4.65 1ppgE1 GLU 90 HB2 0.07 0.04 -0.03 -0.04 2.09 2.12 1ppgE1 GLU 90 HB3 0.07 0.04 0.19 -0.04 1.99 2.24 1ppgE1 GLU 90 HG2 0.00 -0.04 0.21 -0.04 2.34 2.47 1ppgE1 GLU 90 HG3 0.06 0.06 0.07 -0.04 2.34 2.49 1ppgE1 ASN 92 H -0.24 0.25 0.14 -0.55 8.53 8.13 1ppgE1 ASN 92 HA -0.39 0.17 0.49 -0.75 4.76 4.28 1ppgE1 ASN 92 HB2 -2.28 0.03 -0.09 -0.04 2.88 0.51 1ppgE1 ASN 92 HB3 -0.93 0.01 0.15 -0.04 2.79 1.98 1ppgE1 ASN 92 HD21 -0.38 -0.00 0.05 -0.04 7.03 6.65 1ppgE1 ASN 92 HD22 -1.01 -0.02 0.02 -0.04 7.74 6.69 1ppgE1 GLY 93 H -0.08 0.06 -0.01 -0.55 8.43 7.85 1ppgE1 GLY 93 HA2 -0.02 0.05 0.27 -0.51 4.01 3.79 1ppgE1 GLY 93 HA3 -0.06 0.08 0.28 -0.51 4.01 3.80 1ppgE1 TYR 94 H 0.10 -0.09 0.09 -0.55 8.29 7.84 1ppgE1 TYR 94 HA -0.05 0.29 0.51 -0.75 4.56 4.55 1ppgE1 TYR 94 HB2 -0.04 0.01 0.16 -0.04 3.06 3.15 1ppgE1 TYR 94 HB3 -0.02 -0.06 0.12 -0.04 2.98 2.98 1ppgE1 TYR 94 HD2 0.00 0.11 -0.16 -0.04 7.15 7.06 1ppgE1 TYR 94 HE2 0.03 0.04 -0.13 -0.04 6.85 6.75 1ppgE1 ASP 95 H -0.09 0.75 0.23 -0.55 8.40 8.75 1ppgE1 ASP 95 HA -0.27 0.20 0.72 -0.75 4.63 4.54 1ppgE1 ASP 95 HB2 -0.08 0.21 0.05 -0.04 2.71 2.85 1ppgE1 ASP 95 HB3 -0.10 -0.24 0.29 -0.04 2.70 2.60 1ppgE1 PRO 96 HA -0.62 0.08 0.32 -0.51 4.44 3.70 1ppgE1 PRO 96 HB2 -0.17 0.08 -0.13 -0.04 2.28 2.02 1ppgE1 PRO 96 HB3 -0.21 0.05 0.05 -0.04 2.02 1.88 1ppgE1 PRO 96 HG2 -0.19 0.07 0.02 -0.04 2.03 1.89 1ppgE1 PRO 96 HG3 -0.27 0.07 -0.01 -0.04 2.03 1.77 1ppgE1 PRO 96 HD2 -0.28 0.12 0.14 -0.04 3.68 3.61 1ppgE1 PRO 96 HD3 -0.59 0.28 -0.26 -0.04 3.65 3.04 1ppgE1 VAL 97 H -0.21 0.05 -0.30 -0.55 8.24 7.23 1ppgE1 VAL 97 HA -0.12 0.26 0.80 -0.75 4.13 4.32 1ppgE1 VAL 97 HB -0.10 0.01 0.03 -0.04 2.12 2.01 1ppgE1 VAL 97 HG13 -0.09 0.00 0.00 -0.04 0.97 0.84 1ppgE1 VAL 97 HG23 -0.07 0.02 0.00 -0.04 0.95 0.86 1ppgE1 ASN 98 H -0.14 0.01 -0.11 -0.55 8.53 7.75 1ppgE1 ASN 98 HA -0.12 0.27 0.95 -0.75 4.76 5.11 1ppgE1 ASN 98 HB2 -0.07 -0.04 -0.04 -0.04 2.88 2.69 1ppgE1 ASN 98 HB3 -0.05 0.02 0.04 -0.04 2.79 2.76 1ppgE1 ASN 98 HD21 -0.05 0.04 -0.05 -0.04 7.03 6.92 1ppgE1 ASN 98 HD22 -0.07 -0.02 -0.01 -0.04 7.74 7.60 1ppgE1 LEU 99 H -0.18 0.13 -0.24 -0.55 8.37 7.53 1ppgE1 LEU 99 HA -0.02 -0.02 0.21 -0.75 4.35 3.76 1ppgE1 LEU 99 HB2 -0.58 0.15 -0.16 -0.04 1.64 1.01 1ppgE1 LEU 99 HB3 -0.25 -0.09 0.09 -0.04 1.64 1.34 1ppgE1 LEU 99 HG -0.26 0.07 -0.24 -0.04 1.64 1.16 1ppgE1 LEU 99 HD13 -0.68 -0.01 -0.10 -0.04 0.93 0.10 1ppgE1 LEU 99 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1ppgE1 LEU 100 H -0.05 0.30 0.14 -0.55 8.37 8.21 1ppgE1 LEU 100 HA 0.10 0.22 0.65 -0.75 4.35 4.57 1ppgE1 LEU 100 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 1ppgE1 LEU 100 HB3 0.05 0.06 -0.02 -0.04 1.64 1.69 1ppgE1 LEU 100 HG -0.00 0.02 -0.22 -0.04 1.64 1.40 1ppgE1 LEU 100 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1ppgE1 LEU 100 HD23 0.07 0.03 -0.02 -0.04 0.89 0.92 1ppgE1 ASN 101 H 0.17 0.22 0.16 -0.55 8.53 8.53 1ppgE1 ASN 101 HA 0.06 0.07 0.32 -0.75 4.76 4.46 1ppgE1 ASN 101 HB2 0.00 0.06 -0.20 -0.04 2.88 2.70 1ppgE1 ASN 101 HB3 -0.21 0.04 0.06 -0.04 2.79 2.64 1ppgE1 ASN 101 HD21 0.03 -0.10 -0.01 -0.04 7.03 6.91 1ppgE1 ASN 101 HD22 -0.00 0.72 0.07 -0.04 7.74 8.49 1ppgE1 ASP 102 H 0.13 0.20 -0.18 -0.55 8.40 8.00 1ppgE1 ASP 102 HA -0.01 0.10 0.64 -0.75 4.63 4.61 1ppgE1 ASP 102 HB2 0.23 0.13 -0.08 -0.04 2.71 2.95 1ppgE1 ASP 102 HB3 0.15 0.05 0.23 -0.04 2.70 3.09 1ppgE1 ILE 103 H -0.15 0.60 -0.22 -0.55 8.25 7.93 1ppgE1 ILE 103 HA -0.05 0.33 0.85 -0.75 4.18 4.57 1ppgE1 ILE 103 HB -0.38 -0.06 -0.23 -0.04 1.89 1.18 1ppgE1 ILE 103 HG12 0.20 -0.01 -0.20 -0.04 1.49 1.44 1ppgE1 ILE 103 HG13 0.03 0.12 -0.00 -0.04 1.21 1.33 1ppgE1 ILE 103 HG23 -0.69 -0.00 -0.14 -0.04 0.93 0.06 1ppgE1 ILE 103 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1ppgE1 VAL 104 H 0.03 0.75 0.11 -0.55 8.24 8.58 1ppgE1 VAL 104 HA 0.21 0.27 0.88 -0.75 4.13 4.73 1ppgE1 VAL 104 HB 0.12 0.14 -0.40 -0.04 2.12 1.94 1ppgE1 VAL 104 HG13 0.06 0.02 -0.18 -0.04 0.97 0.84 1ppgE1 VAL 104 HG23 -0.01 -0.06 -0.53 -0.04 0.95 0.31 1ppgE1 ILE 105 H 0.35 0.54 0.29 -0.55 8.25 8.88 1ppgE1 ILE 105 HA 0.13 0.29 0.96 -0.75 4.18 4.81 1ppgE1 ILE 105 HB 0.13 -0.05 0.13 -0.04 1.89 2.06 1ppgE1 ILE 105 HG12 0.11 -0.16 -0.26 -0.04 1.49 1.14 1ppgE1 ILE 105 HG13 -0.72 0.02 -0.08 -0.04 1.21 0.39 1ppgE1 ILE 105 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.85 1ppgE1 ILE 105 HD13 -0.14 0.02 -0.03 -0.04 0.88 0.68 1ppgE1 LEU 106 H 0.20 0.71 0.24 -0.55 8.37 8.97 1ppgE1 LEU 106 HA 0.18 0.24 0.98 -0.75 4.35 5.00 1ppgE1 LEU 106 HB2 0.10 -0.09 0.06 -0.04 1.64 1.66 1ppgE1 LEU 106 HB3 0.09 0.06 0.02 -0.04 1.64 1.76 1ppgE1 LEU 106 HG 0.09 -0.04 -0.38 -0.04 1.64 1.26 1ppgE1 LEU 106 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.75 1ppgE1 LEU 106 HD23 0.09 0.08 -0.28 -0.04 0.89 0.74 1ppgE1 GLN 107 H 0.20 0.42 0.15 -0.55 8.47 8.70 1ppgE1 GLN 107 HA -0.23 0.25 1.04 -0.75 4.36 4.67 1ppgE1 GLN 107 HB2 0.46 -0.03 0.03 -0.04 2.15 2.57 1ppgE1 GLN 107 HB3 0.17 -0.11 0.12 -0.04 2.02 2.16 1ppgE1 GLN 107 HG2 -0.22 0.17 0.02 -0.04 2.40 2.33 1ppgE1 GLN 107 HG3 -0.92 0.17 0.23 -0.04 2.39 1.83 1ppgE1 GLN 107 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.80 1ppgE1 GLN 107 HE22 -0.23 0.14 0.01 -0.04 7.69 7.57 1ppgE1 LEU 108 H -0.31 0.67 0.26 -0.55 8.37 8.45 1ppgE1 LEU 108 HA -0.01 0.24 0.95 -0.75 4.35 4.78 1ppgE1 LEU 108 HB2 -0.31 0.30 0.15 -0.04 1.64 1.73 1ppgE1 LEU 108 HB3 -0.16 -0.22 0.10 -0.04 1.64 1.32 1ppgE1 LEU 108 HG -0.15 0.00 -0.35 -0.04 1.64 1.09 1ppgE1 LEU 108 HD13 -0.34 0.00 -0.20 -0.04 0.93 0.36 1ppgE1 LEU 108 HD23 0.04 -0.01 -0.31 -0.04 0.89 0.57 1ppgE1 ASN 109 H 0.11 0.25 0.28 -0.55 8.53 8.62 1ppgE1 ASN 109 HA 0.01 0.08 0.28 -0.75 4.76 4.38 1ppgE1 ASN 109 HB2 0.05 0.02 0.13 -0.04 2.88 3.03 1ppgE1 ASN 109 HB3 0.05 0.00 -0.02 -0.04 2.79 2.79 1ppgE1 ASN 109 HD21 0.04 0.04 0.02 -0.04 7.03 7.08 1ppgE1 ASN 109 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1ppgE1 GLY 110 H 0.11 -0.07 -0.23 -0.55 8.43 7.69 1ppgE1 GLY 110 HA2 0.01 0.25 0.80 -0.51 4.01 4.57 1ppgE1 GLY 110 HA3 0.20 0.01 0.23 -0.51 4.01 3.95 1ppgE1 SER 111 H -0.03 0.25 0.11 -0.55 8.46 8.24 1ppgE1 SER 111 HA -0.30 0.33 0.61 -0.75 4.49 4.37 1ppgE1 SER 111 HB2 -0.11 0.02 -0.19 -0.04 3.95 3.63 1ppgE1 SER 111 HB3 -0.05 -0.03 0.11 -0.04 3.93 3.92 1ppgE1 ALA 112 H -0.27 0.78 0.29 -0.55 8.40 8.65 1ppgE1 ALA 112 HA 0.13 0.09 0.80 -0.75 4.34 4.61 1ppgE1 ALA 112 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.24 1ppgE1 THR 113 H 0.11 0.16 0.05 -0.55 8.28 8.05 1ppgE1 THR 113 HA 0.03 0.07 0.49 -0.75 4.39 4.22 1ppgE1 THR 113 HB 0.06 -0.02 0.16 -0.04 4.32 4.48 1ppgE1 THR 113 HG23 0.02 0.01 -0.12 -0.04 1.22 1.10 1ppgE1 ILE 114 H 0.02 0.12 0.21 -0.55 8.25 8.05 1ppgE1 ILE 114 HA 0.03 0.23 0.49 -0.75 4.18 4.17 1ppgE1 ILE 114 HB 0.02 -0.05 0.21 -0.04 1.89 2.02 1ppgE1 ILE 114 HG12 0.03 -0.05 0.05 -0.04 1.49 1.47 1ppgE1 ILE 114 HG13 0.03 0.08 -0.01 -0.04 1.21 1.27 1ppgE1 ILE 114 HG23 0.02 0.02 0.01 -0.04 0.93 0.95 1ppgE1 ILE 114 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1ppgE1 ASN 115 H 0.02 0.60 0.39 -0.55 8.53 8.99 1ppgE1 ASN 115 HA 0.00 0.09 0.34 -0.75 4.76 4.44 1ppgE1 ASN 115 HB2 -0.01 -0.12 0.21 -0.04 2.88 2.92 1ppgE1 ASN 115 HB3 0.00 0.21 -0.03 -0.04 2.79 2.93 1ppgE1 ASN 115 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 1ppgE1 ASN 115 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.64 1ppgE1 ALA 116 H -0.03 0.18 0.11 -0.55 8.40 8.11 1ppgE1 ALA 116 HA -0.02 0.15 0.39 -0.75 4.34 4.11 1ppgE1 ALA 116 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1ppgE1 ASN 117 H -0.04 0.01 -0.34 -0.55 8.53 7.62 1ppgE1 ASN 117 HA -0.04 0.23 0.79 -0.75 4.76 4.98 1ppgE1 ASN 117 HB2 -0.11 0.09 -0.00 -0.04 2.88 2.82 1ppgE1 ASN 117 HB3 -0.22 0.02 0.11 -0.04 2.79 2.65 1ppgE1 ASN 117 HD21 -0.20 -0.02 -0.06 -0.04 7.03 6.70 1ppgE1 ASN 117 HD22 -0.16 0.08 -0.01 -0.04 7.74 7.61 1ppgE1 VAL 118 H 0.01 0.14 -0.33 -0.55 8.24 7.51 1ppgE1 VAL 118 HA 0.07 0.37 0.90 -0.75 4.13 4.72 1ppgE1 VAL 118 HB 0.05 -0.02 0.13 -0.04 2.12 2.23 1ppgE1 VAL 118 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 1ppgE1 VAL 118 HG23 0.07 -0.04 -0.28 -0.04 0.95 0.66 1ppgE1 GLN 119 H 0.08 0.37 -0.03 -0.55 8.47 8.35 1ppgE1 GLN 119 HA 0.07 0.15 0.83 -0.75 4.36 4.65 1ppgE1 GLN 119 HB2 0.11 -0.03 -0.09 -0.04 2.15 2.10 1ppgE1 GLN 119 HB3 0.09 -0.00 0.05 -0.04 2.02 2.12 1ppgE1 GLN 119 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 1ppgE1 GLN 119 HG3 0.03 0.09 -0.40 -0.04 2.39 2.07 1ppgE1 GLN 119 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1ppgE1 GLN 119 HE22 0.08 0.02 -0.05 -0.04 7.69 7.70 1ppgE1 VAL 120 H 0.08 0.10 0.05 -0.55 8.24 7.93 1ppgE1 VAL 120 HA 0.11 0.15 0.41 -0.75 4.13 4.04 1ppgE1 VAL 120 HB 0.04 -0.03 0.04 -0.04 2.12 2.13 1ppgE1 VAL 120 HG13 0.02 -0.00 -0.37 -0.04 0.97 0.58 1ppgE1 VAL 120 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.65 1ppgE1 ALA 121 H 0.09 0.76 0.33 -0.55 8.40 9.03 1ppgE1 ALA 121 HA -0.11 0.03 0.63 -0.75 4.34 4.15 1ppgE1 ALA 121 HB3 -0.30 -0.02 0.03 -0.04 1.41 1.08 1ppgE1 GLN 122 H -0.15 0.18 0.20 -0.55 8.47 8.15 1ppgE1 GLN 122 HA -0.06 0.13 0.74 -0.75 4.36 4.41 1ppgE1 GLN 122 HB2 -0.07 0.02 0.06 -0.04 2.15 2.12 1ppgE1 GLN 122 HB3 -0.05 0.05 -0.06 -0.04 2.02 1.93 1ppgE1 GLN 122 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.30 1ppgE1 GLN 122 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1ppgE1 GLN 122 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1ppgE1 GLN 122 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1ppgE1 LEU 123 H -0.08 0.17 0.16 -0.55 8.37 8.08 1ppgE1 LEU 123 HA -0.16 0.07 0.46 -0.75 4.35 3.97 1ppgE1 LEU 123 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 1ppgE1 LEU 123 HB3 -0.07 0.02 0.05 -0.04 1.64 1.59 1ppgE1 LEU 123 HG -0.08 0.05 0.04 -0.04 1.64 1.61 1ppgE1 LEU 123 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1ppgE1 LEU 123 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1ppgE1 PRO 124 HA -0.08 0.17 0.52 -0.51 4.44 4.53 1ppgE1 PRO 124 HB2 0.02 -0.07 0.17 -0.04 2.28 2.36 1ppgE1 PRO 124 HB3 -0.25 0.03 -0.01 -0.04 2.02 1.76 1ppgE1 PRO 124 HG2 -0.13 -0.05 -0.02 -0.04 2.03 1.78 1ppgE1 PRO 124 HG3 -0.91 0.01 -0.11 -0.04 2.03 0.98 1ppgE1 PRO 124 HD2 -0.12 0.01 -0.03 -0.04 3.68 3.50 1ppgE1 PRO 124 HD3 -0.28 0.36 0.12 -0.04 3.65 3.82 1ppgE1 ALA 125 H 0.01 0.06 0.16 -0.55 8.40 8.08 1ppgE1 ALA 125 HA -0.02 0.16 0.60 -0.75 4.34 4.33 1ppgE1 ALA 125 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1ppgE1 GLN 126 H -0.01 0.13 0.13 -0.55 8.47 8.17 1ppgE1 GLN 126 HA -0.01 0.14 0.51 -0.75 4.36 4.26 1ppgE1 GLN 126 HB2 0.00 -0.05 0.11 -0.04 2.15 2.18 1ppgE1 GLN 126 HB3 -0.00 0.02 0.15 -0.04 2.02 2.15 1ppgE1 GLN 126 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 1ppgE1 GLN 126 HG3 -0.01 0.08 -0.31 -0.04 2.39 2.10 1ppgE1 GLN 126 HE21 -0.04 0.22 -0.11 -0.04 6.97 7.00 1ppgE1 GLN 126 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 1ppgE1 GLY 127 H -0.03 0.74 0.25 -0.55 8.43 8.85 1ppgE1 GLY 127 HA2 -0.04 -0.01 0.07 -0.51 4.01 3.52 1ppgE1 GLY 127 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 1ppgE1 ARG 128 H 0.01 0.34 -0.33 -0.55 8.46 7.93 1ppgE1 ARG 128 HA 0.01 0.06 0.52 -0.75 4.34 4.17 1ppgE1 ARG 128 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 1ppgE1 ARG 128 HB3 0.15 -0.05 0.08 -0.04 1.80 1.94 1ppgE1 ARG 128 HG2 0.07 -0.03 0.01 -0.04 1.67 1.69 1ppgE1 ARG 128 HG3 0.02 0.06 -0.04 -0.04 1.67 1.67 1ppgE1 ARG 128 HD2 0.00 0.03 0.04 -0.04 3.22 3.26 1ppgE1 ARG 128 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1ppgE1 ARG 129 H -0.01 0.18 0.23 -0.55 8.46 8.30 1ppgE1 ARG 129 HA -0.02 0.12 0.93 -0.75 4.34 4.61 1ppgE1 ARG 129 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 1ppgE1 ARG 129 HB3 -0.03 0.01 -0.02 -0.04 1.80 1.72 1ppgE1 ARG 129 HG2 -0.02 0.02 -0.18 -0.04 1.67 1.45 1ppgE1 ARG 129 HG3 -0.02 0.09 0.02 -0.04 1.67 1.73 1ppgE1 ARG 129 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1ppgE1 ARG 129 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 1ppgE1 LEU 130 H -0.06 0.17 0.09 -0.55 8.37 8.02 1ppgE1 LEU 130 HA -0.15 0.06 0.40 -0.75 4.35 3.90 1ppgE1 LEU 130 HB2 -0.12 -0.01 0.10 -0.04 1.64 1.57 1ppgE1 LEU 130 HB3 -0.15 0.06 -0.15 -0.04 1.64 1.36 1ppgE1 LEU 130 HG -0.43 0.00 -0.07 -0.04 1.64 1.10 1ppgE1 LEU 130 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.48 1ppgE1 LEU 130 HD23 -0.44 0.02 -0.09 -0.04 0.89 0.33 1ppgE1 GLY 131 H -0.09 0.12 0.17 -0.55 8.43 8.09 1ppgE1 GLY 131 HA2 -0.04 0.05 0.25 -0.51 4.01 3.76 1ppgE1 GLY 131 HA3 -0.05 0.06 0.24 -0.51 4.01 3.75 1ppgE1 ASN 132 H -0.03 0.09 0.13 -0.55 8.53 8.17 1ppgE1 ASN 132 HA -0.03 0.09 0.37 -0.75 4.76 4.43 1ppgE1 ASN 132 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 1ppgE1 ASN 132 HB3 -0.02 0.01 0.11 -0.04 2.79 2.85 1ppgE1 ASN 132 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.96 1ppgE1 ASN 132 HD22 -0.02 0.06 -0.36 -0.04 7.74 7.38 1ppgE1 GLY 133 H -0.04 0.53 0.29 -0.55 8.43 8.67 1ppgE1 GLY 133 HA2 -0.03 -0.00 0.36 -0.51 4.01 3.83 1ppgE1 GLY 133 HA3 -0.03 0.19 0.85 -0.51 4.01 4.52 1ppgE1 VAL 134 H -0.06 0.29 0.02 -0.55 8.24 7.95 1ppgE1 VAL 134 HA -0.06 0.02 0.60 -0.75 4.13 3.94 1ppgE1 VAL 134 HB -0.10 -0.03 0.13 -0.04 2.12 2.07 1ppgE1 VAL 134 HG13 -0.11 -0.00 -0.08 -0.04 0.97 0.74 1ppgE1 VAL 134 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.85 1ppgE1 GLN 135 H -0.05 0.11 0.26 -0.55 8.47 8.25 1ppgE1 GLN 135 HA -0.05 0.19 0.65 -0.75 4.36 4.40 1ppgE1 GLN 135 HB2 -0.03 -0.08 0.23 -0.04 2.15 2.23 1ppgE1 GLN 135 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 1ppgE1 GLN 135 HG2 -0.03 0.08 0.15 -0.04 2.40 2.56 1ppgE1 GLN 135 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 1ppgE1 GLN 135 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1ppgE1 GLN 135 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1ppgE1 CYS 136 H -0.07 0.81 0.42 -0.55 8.50 9.11 1ppgE1 CYS 136 HA -0.09 0.11 0.94 -0.75 4.58 4.79 1ppgE1 CYS 136 HB2 -0.16 -0.03 -0.21 -0.04 2.97 2.53 1ppgE1 CYS 136 HB3 -0.16 -0.04 -0.15 -0.04 2.97 2.58 1ppgE1 LEU 137 H -0.17 0.53 0.25 -0.55 8.37 8.44 1ppgE1 LEU 137 HA -0.13 0.26 1.00 -0.75 4.35 4.72 1ppgE1 LEU 137 HB2 -0.22 -0.04 -0.02 -0.04 1.64 1.33 1ppgE1 LEU 137 HB3 -0.40 -0.04 0.12 -0.04 1.64 1.27 1ppgE1 LEU 137 HG -0.25 0.11 0.01 -0.04 1.64 1.46 1ppgE1 LEU 137 HD13 -0.06 0.03 -0.17 -0.04 0.93 0.69 1ppgE1 LEU 137 HD23 -0.47 -0.01 -0.06 -0.04 0.89 0.31 1ppgE1 ALA 138 H -0.10 0.62 0.39 -0.55 8.40 8.76 1ppgE1 ALA 138 HA -0.06 0.20 0.80 -0.75 4.34 4.51 1ppgE1 ALA 138 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.34 1ppgE1 MET 139 H -0.01 0.30 0.16 -0.55 8.47 8.37 1ppgE1 MET 139 HA -0.11 0.19 0.56 -0.75 4.52 4.41 1ppgE1 MET 139 HB2 -0.21 0.06 0.19 -0.04 2.15 2.15 1ppgE1 MET 139 HB3 -0.29 -0.02 -0.04 -0.04 2.03 1.63 1ppgE1 MET 139 HG2 -0.15 0.09 -0.03 -0.04 2.63 2.51 1ppgE1 MET 139 HG3 -0.10 -0.02 -0.01 -0.04 2.56 2.40 1ppgE1 MET 139 HE3 -0.98 0.00 -0.14 -0.04 2.10 0.93 1ppgE1 GLY 140 H -0.22 0.61 0.34 -0.55 8.43 8.61 1ppgE1 GLY 140 HA2 -0.04 0.05 0.36 -0.51 4.01 3.87 1ppgE1 GLY 140 HA3 0.01 0.01 0.58 -0.51 4.01 4.10 1ppgE1 TRP 141 H 0.22 0.22 0.09 -0.55 7.97 7.95 1ppgE1 TRP 141 HA -0.15 0.18 0.72 -0.75 4.62 4.62 1ppgE1 TRP 141 HB2 -1.06 0.01 0.03 -0.04 3.23 2.17 1ppgE1 TRP 141 HB3 -0.55 0.08 0.15 -0.04 3.23 2.86 1ppgE1 TRP 141 HD1 -0.17 -0.02 -0.54 -0.04 7.22 6.45 1ppgE1 TRP 141 HE1 -0.17 0.47 0.11 -0.04 10.20 10.57 1ppgE1 TRP 141 HE3 -0.01 -0.00 -0.05 -0.04 7.59 7.48 1ppgE1 TRP 141 HZ2 -0.00 -0.09 -0.47 -0.04 7.44 6.83 1ppgE1 TRP 141 HZ3 0.09 0.12 -0.44 -0.04 7.13 6.86 1ppgE1 TRP 141 HH2 0.07 0.09 -0.20 -0.04 7.19 7.10 1ppgE1 GLY 142 H 0.11 -0.03 -0.34 -0.55 8.43 7.62 1ppgE1 GLY 142 HA2 0.20 0.09 0.17 -0.51 4.01 3.95 1ppgE1 GLY 142 HA3 0.14 -0.17 0.03 -0.51 4.01 3.50 1ppgE1 LEU 143 H 0.14 0.37 0.08 -0.55 8.37 8.42 1ppgE1 LEU 143 HA 0.10 0.11 0.09 -0.75 4.35 3.90 1ppgE1 LEU 143 HB2 0.16 -0.21 0.10 -0.04 1.64 1.65 1ppgE1 LEU 143 HB3 0.12 -0.05 -0.06 -0.04 1.64 1.61 1ppgE1 LEU 143 HG 0.23 0.09 0.05 -0.04 1.64 1.97 1ppgE1 LEU 143 HD13 0.25 -0.02 -0.02 -0.04 0.93 1.10 1ppgE1 LEU 143 HD23 0.11 -0.00 -0.19 -0.04 0.89 0.77 1ppgE1 LEU 144 H 0.06 0.97 0.19 -0.55 8.37 9.04 1ppgE1 LEU 144 HA 0.03 0.44 0.47 -0.75 4.35 4.54 1ppgE1 LEU 144 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 1ppgE1 LEU 144 HB3 0.03 -0.12 0.15 -0.04 1.64 1.65 1ppgE1 LEU 144 HG 0.04 0.10 -0.18 -0.04 1.64 1.57 1ppgE1 LEU 144 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 1ppgE1 LEU 144 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1ppgE1 GLY 145 H 0.06 0.16 -0.18 -0.55 8.43 7.93 1ppgE1 GLY 145 HA2 0.04 0.10 0.15 -0.51 4.01 3.79 1ppgE1 GLY 145 HA3 0.04 0.21 0.58 -0.51 4.01 4.32 1ppgE1 ARG 146 H 0.05 0.26 0.10 -0.55 8.46 8.31 1ppgE1 ARG 146 HA 0.08 0.05 0.33 -0.75 4.34 4.05 1ppgE1 ARG 146 HB2 0.05 0.04 0.16 -0.04 1.90 2.10 1ppgE1 ARG 146 HB3 0.06 0.04 0.13 -0.04 1.80 1.99 1ppgE1 ARG 146 HG2 0.04 -0.09 0.12 -0.04 1.67 1.70 1ppgE1 ARG 146 HG3 0.03 0.03 -0.09 -0.04 1.67 1.60 1ppgE1 ARG 146 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1ppgE1 ARG 146 HD3 0.04 0.04 0.03 -0.04 3.22 3.28 1ppgE1 ASN 147 H 0.04 -0.17 -0.88 -0.55 8.53 6.97 1ppgE1 ASN 147 HA 0.03 0.16 0.71 -0.75 4.76 4.91 1ppgE1 ASN 147 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 1ppgE1 ASN 147 HB3 0.03 0.04 -0.27 -0.04 2.79 2.55 1ppgE1 ASN 147 HD21 0.02 0.01 -0.18 -0.04 7.03 6.84 1ppgE1 ASN 147 HD22 0.02 0.01 -0.23 -0.04 7.74 7.51 1ppgE1 ARG 148 H 0.04 0.02 -0.05 -0.55 8.46 7.92 1ppgE1 ARG 148 HA 0.03 0.27 0.90 -0.75 4.34 4.79 1ppgE1 ARG 148 HB2 0.03 0.07 0.05 -0.04 1.90 2.02 1ppgE1 ARG 148 HB3 0.03 0.03 0.06 -0.04 1.80 1.87 1ppgE1 ARG 148 HG2 0.03 -0.09 -0.15 -0.04 1.67 1.41 1ppgE1 ARG 148 HG3 0.04 -0.08 -0.14 -0.04 1.67 1.45 1ppgE1 ARG 148 HD2 0.02 0.12 -0.12 -0.04 3.22 3.21 1ppgE1 ARG 148 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1ppgE1 GLY 150 H 0.05 0.01 -0.25 -0.55 8.43 7.69 1ppgE1 GLY 150 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1ppgE1 GLY 150 HA3 0.04 0.24 0.46 -0.51 4.01 4.25 1ppgE1 ILE 151 H 0.06 0.07 0.11 -0.55 8.25 7.95 1ppgE1 ILE 151 HA 0.09 0.20 0.31 -0.75 4.18 4.02 1ppgE1 ILE 151 HB 0.08 -0.15 0.17 -0.04 1.89 1.94 1ppgE1 ILE 151 HG12 0.14 -0.09 -0.18 -0.04 1.49 1.33 1ppgE1 ILE 151 HG13 0.13 -0.07 -0.03 -0.04 1.21 1.20 1ppgE1 ILE 151 HG23 0.05 0.05 -0.02 -0.04 0.93 0.97 1ppgE1 ILE 151 HD13 0.22 0.11 -0.05 -0.04 0.88 1.11 1ppgE1 ALA 152 H 0.09 0.49 -0.01 -0.55 8.40 8.42 1ppgE1 ALA 152 HA 0.06 0.00 0.48 -0.75 4.34 4.12 1ppgE1 ALA 152 HB3 0.13 0.05 -0.14 -0.04 1.41 1.42 1ppgE1 SER 153 H 0.05 0.07 0.17 -0.55 8.46 8.21 1ppgE1 SER 153 HA 0.03 0.24 0.90 -0.75 4.49 4.90 1ppgE1 SER 153 HB2 0.02 -0.05 0.18 -0.04 3.95 4.07 1ppgE1 SER 153 HB3 0.02 -0.18 0.03 -0.04 3.93 3.76 1ppgE1 VAL 154 H 0.03 0.03 0.17 -0.55 8.24 7.92 1ppgE1 VAL 154 HA -0.13 0.21 0.76 -0.75 4.13 4.22 1ppgE1 VAL 154 HB -0.04 0.00 0.13 -0.04 2.12 2.17 1ppgE1 VAL 154 HG13 -0.26 0.05 -0.06 -0.04 0.97 0.66 1ppgE1 VAL 154 HG23 -0.03 -0.03 0.02 -0.04 0.95 0.87 1ppgE1 LEU 155 H -0.29 0.41 0.18 -0.55 8.37 8.12 1ppgE1 LEU 155 HA -1.08 0.04 0.30 -0.75 4.35 2.86 1ppgE1 LEU 155 HB2 -0.89 0.09 0.12 -0.04 1.64 0.92 1ppgE1 LEU 155 HB3 -0.27 -0.09 0.09 -0.04 1.64 1.32 1ppgE1 LEU 155 HG -0.39 0.12 -0.18 -0.04 1.64 1.15 1ppgE1 LEU 155 HD13 -1.48 0.02 -0.12 -0.04 0.93 -0.69 1ppgE1 LEU 155 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.67 1ppgE1 GLN 156 H -0.31 0.53 0.37 -0.55 8.47 8.51 1ppgE1 GLN 156 HA -0.07 0.26 0.99 -0.75 4.36 4.79 1ppgE1 GLN 156 HB2 -0.08 0.01 0.07 -0.04 2.15 2.10 1ppgE1 GLN 156 HB3 -0.04 -0.07 -0.03 -0.04 2.02 1.84 1ppgE1 GLN 156 HG2 -0.08 0.10 0.02 -0.04 2.40 2.40 1ppgE1 GLN 156 HG3 -0.02 0.09 -0.04 -0.04 2.39 2.37 1ppgE1 GLN 156 HE21 -0.01 -0.10 -0.53 -0.04 6.97 6.29 1ppgE1 GLN 156 HE22 -0.02 -0.06 -0.31 -0.04 7.69 7.26 1ppgE1 GLU 157 H -0.02 0.65 0.31 -0.55 8.60 8.99 1ppgE1 GLU 157 HA -0.09 0.24 0.80 -0.75 4.29 4.48 1ppgE1 GLU 157 HB2 -0.08 0.00 0.12 -0.04 2.09 2.10 1ppgE1 GLU 157 HB3 0.06 -0.04 -0.02 -0.04 1.99 1.95 1ppgE1 GLU 157 HG2 0.07 0.12 -0.06 -0.04 2.34 2.43 1ppgE1 GLU 157 HG3 0.05 -0.04 -0.13 -0.04 2.34 2.18 1ppgE1 LEU 158 H -0.08 0.66 0.31 -0.55 8.37 8.72 1ppgE1 LEU 158 HA -0.02 0.14 0.85 -0.75 4.35 4.57 1ppgE1 LEU 158 HB2 -0.02 0.01 -0.34 -0.04 1.64 1.25 1ppgE1 LEU 158 HB3 -0.02 -0.12 -0.07 -0.04 1.64 1.39 1ppgE1 LEU 158 HG -0.01 0.10 -0.44 -0.04 1.64 1.25 1ppgE1 LEU 158 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 1ppgE1 LEU 158 HD23 0.01 -0.03 -0.33 -0.04 0.89 0.50 1ppgE1 ASN 159 H -0.01 0.16 0.11 -0.55 8.53 8.24 1ppgE1 ASN 159 HA -0.04 0.24 0.73 -0.75 4.76 4.93 1ppgE1 ASN 159 HB2 -0.01 -0.01 0.20 -0.04 2.88 3.02 1ppgE1 ASN 159 HB3 -0.02 0.03 0.08 -0.04 2.79 2.84 1ppgE1 ASN 159 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1ppgE1 ASN 159 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1ppgE1 VAL 160 H -0.06 0.61 0.37 -0.55 8.24 8.61 1ppgE1 VAL 160 HA -0.02 0.21 0.81 -0.75 4.13 4.37 1ppgE1 VAL 160 HB -0.01 -0.07 -0.05 -0.04 2.12 1.95 1ppgE1 VAL 160 HG13 0.01 0.02 -0.46 -0.04 0.97 0.50 1ppgE1 VAL 160 HG23 -0.10 0.00 -0.36 -0.04 0.95 0.45 1ppgE1 THR 161 H -0.02 0.41 0.31 -0.55 8.28 8.43 1ppgE1 THR 161 HA -0.05 0.36 1.05 -0.75 4.39 4.99 1ppgE1 THR 161 HB -0.02 -0.02 -0.05 -0.04 4.32 4.19 1ppgE1 THR 161 HG23 -0.03 0.05 -0.16 -0.04 1.22 1.03 1ppgE1 VAL 162 H -0.06 0.51 0.20 -0.55 8.24 8.34 1ppgE1 VAL 162 HA -0.04 0.43 0.74 -0.75 4.13 4.50 1ppgE1 VAL 162 HB -0.07 -0.10 0.11 -0.04 2.12 2.02 1ppgE1 VAL 162 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.65 1ppgE1 VAL 162 HG23 -0.12 0.03 -0.05 -0.04 0.95 0.77 1ppgE1 VAL 163 H -0.01 0.62 0.20 -0.55 8.24 8.50 1ppgE1 VAL 163 HA -0.01 0.03 0.75 -0.75 4.13 4.14 1ppgE1 VAL 163 HB -0.00 -0.05 0.06 -0.04 2.12 2.09 1ppgE1 VAL 163 HG13 -0.01 0.02 -0.32 -0.04 0.97 0.62 1ppgE1 VAL 163 HG23 0.01 0.05 -0.24 -0.04 0.95 0.72 1ppgE1 THR 164 H -0.01 0.08 0.14 -0.55 8.28 7.95 1ppgE1 THR 164 HA 0.00 0.30 0.83 -0.75 4.39 4.77 1ppgE1 THR 164 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1ppgE1 THR 164 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 1ppgE1 SER 165 H 0.00 -0.03 0.03 -0.55 8.46 7.92 1ppgE1 SER 165 HA 0.01 0.06 0.31 -0.75 4.49 4.12 1ppgE1 SER 165 HB2 0.00 0.03 -0.11 -0.04 3.95 3.83 1ppgE1 SER 165 HB3 0.01 0.02 -0.10 -0.04 3.93 3.82 1ppgE1 LEU 166 H 0.03 0.09 0.15 -0.55 8.37 8.10 1ppgE1 LEU 166 HA 0.07 -0.02 0.36 -0.75 4.35 4.01 1ppgE1 LEU 166 HB2 0.03 0.02 -0.26 -0.04 1.64 1.39 1ppgE1 LEU 166 HB3 0.09 0.03 0.29 -0.04 1.64 2.02 1ppgE1 LEU 166 HG 0.15 -0.02 0.08 -0.04 1.64 1.81 1ppgE1 LEU 166 HD13 0.06 -0.02 0.07 -0.04 0.93 0.99 1ppgE1 LEU 166 HD23 -0.05 0.04 -0.00 -0.04 0.89 0.83 1ppgE1 CYS 168 H 0.04 0.17 -0.23 -0.55 8.50 7.93 1ppgE1 CYS 168 HA 0.03 0.14 0.58 -0.75 4.58 4.57 1ppgE1 CYS 168 HB2 0.02 0.08 -0.55 -0.04 2.97 2.48 1ppgE1 CYS 168 HB3 0.02 0.10 -0.37 -0.04 2.97 2.68 1ppgE1 ARG 177 H 0.06 0.11 0.03 -0.55 8.46 8.11 1ppgE1 ARG 177 HA 0.04 0.32 0.93 -0.75 4.34 4.87 1ppgE1 ARG 177 HB2 0.05 -0.13 0.19 -0.04 1.90 1.97 1ppgE1 ARG 177 HB3 0.06 0.07 -0.02 -0.04 1.80 1.86 1ppgE1 ARG 177 HG2 0.12 0.00 0.05 -0.04 1.67 1.80 1ppgE1 ARG 177 HG3 0.11 -0.07 -0.06 -0.04 1.67 1.61 1ppgE1 ARG 177 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.22 1ppgE1 ARG 177 HD3 0.10 0.03 -0.03 -0.04 3.22 3.28 1ppgE1 ARG 178 H 0.03 0.15 0.21 -0.55 8.46 8.29 1ppgE1 ARG 178 HA 0.02 0.23 0.58 -0.75 4.34 4.41 1ppgE1 ARG 178 HB2 0.01 -0.01 0.20 -0.04 1.90 2.06 1ppgE1 ARG 178 HB3 0.01 0.00 0.19 -0.04 1.80 1.96 1ppgE1 ARG 178 HG2 -0.00 0.02 0.17 -0.04 1.67 1.82 1ppgE1 ARG 178 HG3 0.00 0.03 0.10 -0.04 1.67 1.76 1ppgE1 ARG 178 HD2 0.00 -0.01 0.06 -0.04 3.22 3.23 1ppgE1 ARG 178 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 1ppgE1 SER 179 H 0.06 -0.03 -0.43 -0.55 8.46 7.52 1ppgE1 SER 179 HA 0.04 0.27 0.00 -0.75 4.49 4.04 1ppgE1 SER 179 HB2 0.08 -0.02 0.14 -0.04 3.95 4.12 1ppgE1 SER 179 HB3 0.05 -0.03 -0.05 -0.04 3.93 3.85 1ppgE1 ASN 180 H 0.06 0.36 -0.55 -0.55 8.53 7.85 1ppgE1 ASN 180 HA 0.12 0.19 0.90 -0.75 4.76 5.22 1ppgE1 ASN 180 HB2 0.04 -0.04 -0.18 -0.04 2.88 2.66 1ppgE1 ASN 180 HB3 0.05 0.03 0.08 -0.04 2.79 2.91 1ppgE1 ASN 180 HD21 0.34 0.05 -0.05 -0.04 7.03 7.34 1ppgE1 ASN 180 HD22 0.18 0.09 -0.08 -0.04 7.74 7.89 1ppgE1 VAL 181 H 0.14 0.54 0.25 -0.55 8.24 8.62 1ppgE1 VAL 181 HA 0.03 0.19 0.77 -0.75 4.13 4.37 1ppgE1 VAL 181 HB 0.10 -0.05 0.06 -0.04 2.12 2.18 1ppgE1 VAL 181 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.69 1ppgE1 VAL 181 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.94 1ppgE1 CYS 182 H 0.03 0.23 0.21 -0.55 8.50 8.42 1ppgE1 CYS 182 HA 0.17 0.31 1.00 -0.75 4.58 5.30 1ppgE1 CYS 182 HB2 0.02 0.14 0.12 -0.04 2.97 3.21 1ppgE1 CYS 182 HB3 0.02 0.03 0.04 -0.04 2.97 3.02 1ppgE1 THR 183 H 0.19 0.48 0.21 -0.55 8.28 8.61 1ppgE1 THR 183 HA 0.01 0.40 0.79 -0.75 4.39 4.84 1ppgE1 THR 183 HB 0.01 -0.06 -0.11 -0.04 4.32 4.12 1ppgE1 THR 183 HG23 -0.19 -0.01 -0.43 -0.04 1.22 0.55 1ppgE1 LEU 184 H 0.01 0.40 0.27 -0.55 8.37 8.50 1ppgE1 LEU 184 HA 0.02 0.07 0.71 -0.75 4.35 4.39 1ppgE1 LEU 184 HB2 0.01 0.02 -0.43 -0.04 1.64 1.20 1ppgE1 LEU 184 HB3 0.00 -0.04 -0.12 -0.04 1.64 1.45 1ppgE1 LEU 184 HG 0.00 0.10 -0.17 -0.04 1.64 1.53 1ppgE1 LEU 184 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.72 1ppgE1 LEU 184 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 1ppgE1 VAL 185 H 0.01 0.25 0.09 -0.55 8.24 8.04 1ppgE1 VAL 185 HA -0.00 0.12 0.88 -0.75 4.13 4.37 1ppgE1 VAL 185 HB 0.01 0.02 0.18 -0.04 2.12 2.28 1ppgE1 VAL 185 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1ppgE1 VAL 185 HG23 0.00 0.03 -0.10 -0.04 0.95 0.85 1ppgE1 ARG 186 H -0.00 0.26 -0.57 -0.55 8.46 7.59 1ppgE1 ARG 186 HA 0.00 0.15 0.71 -0.75 4.34 4.44 1ppgE1 ARG 186 HB2 0.00 -0.04 -0.27 -0.04 1.90 1.55 1ppgE1 ARG 186 HB3 0.00 0.04 -0.28 -0.04 1.80 1.53 1ppgE1 ARG 186 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 1ppgE1 ARG 186 HG3 0.00 0.01 -0.28 -0.04 1.67 1.36 1ppgE1 ARG 186 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1ppgE1 ARG 186 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ppgE1 GLY 186 H -0.01 0.21 0.12 -0.55 8.43 8.21 1ppgE1 GLY 186 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 1ppgE1 GLY 186 HA3 -0.00 0.05 0.23 -0.51 4.01 3.78 1ppgE1 ARG 186 H -0.00 0.26 -0.57 -0.55 8.46 7.59 1ppgE1 ARG 186 HA 0.00 0.15 0.71 -0.75 4.34 4.44 1ppgE1 ARG 186 HB2 0.00 -0.04 -0.27 -0.04 1.90 1.55 1ppgE1 ARG 186 HB3 0.00 0.04 -0.28 -0.04 1.80 1.53 1ppgE1 ARG 186 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 1ppgE1 ARG 186 HG3 0.00 0.01 -0.28 -0.04 1.67 1.36 1ppgE1 ARG 186 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1ppgE1 ARG 186 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ppgE1 GLN 187 H 0.01 0.18 0.03 -0.55 8.47 8.15 1ppgE1 GLN 187 HA 0.01 0.09 0.74 -0.75 4.36 4.45 1ppgE1 GLN 187 HB2 0.01 -0.07 0.20 -0.04 2.15 2.25 1ppgE1 GLN 187 HB3 0.01 0.43 0.10 -0.04 2.02 2.52 1ppgE1 GLN 187 HG2 0.01 0.04 -0.18 -0.04 2.40 2.23 1ppgE1 GLN 187 HG3 0.01 -0.09 -0.08 -0.04 2.39 2.18 1ppgE1 GLN 187 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1ppgE1 GLN 187 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 1ppgE1 ALA 188 H 0.01 0.30 0.19 -0.55 8.40 8.34 1ppgE1 ALA 188 HA 0.01 0.16 0.39 -0.75 4.34 4.14 1ppgE1 ALA 188 HB3 0.00 0.04 -0.04 -0.04 1.41 1.38 1ppgE1 GLY 189 H 0.00 0.53 0.22 -0.55 8.43 8.64 1ppgE1 GLY 189 HA2 0.02 0.02 -0.12 -0.51 4.01 3.42 1ppgE1 GLY 189 HA3 -0.00 0.05 0.82 -0.51 4.01 4.37 1ppgE1 VAL 190 H -0.03 0.08 0.06 -0.55 8.24 7.80 1ppgE1 VAL 190 HA -0.02 0.20 0.61 -0.75 4.13 4.17 1ppgE1 VAL 190 HB -0.05 0.02 0.12 -0.04 2.12 2.16 1ppgE1 VAL 190 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 1ppgE1 VAL 190 HG23 -0.22 -0.00 -0.16 -0.04 0.95 0.53 1ppgE1 CYS 191 H -0.05 0.16 0.04 -0.55 8.50 8.11 1ppgE1 CYS 191 HA -0.30 0.10 0.32 -0.75 4.58 3.94 1ppgE1 CYS 191 HB2 -0.03 0.10 -0.36 -0.04 2.97 2.63 1ppgE1 CYS 191 HB3 0.02 0.16 0.01 -0.04 2.97 3.11 1ppgE1 PHE 192 H -0.07 0.18 0.08 -0.55 8.34 7.97 1ppgE1 PHE 192 HA 0.09 0.06 0.59 -0.75 4.62 4.61 1ppgE1 PHE 192 HB2 0.07 0.00 0.17 -0.04 3.15 3.36 1ppgE1 PHE 192 HB3 0.09 0.12 0.13 -0.04 3.06 3.35 1ppgE1 PHE 192 HD2 0.06 0.03 0.05 -0.04 7.28 7.37 1ppgE1 PHE 192 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 1ppgE1 PHE 192 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1ppgE1 GLY 193 H 0.20 0.12 0.27 -0.55 8.43 8.48 1ppgE1 GLY 193 HA2 0.17 0.46 0.34 -0.51 4.01 4.47 1ppgE1 GLY 193 HA3 0.27 0.18 0.23 -0.51 4.01 4.18 1ppgE1 ASP 194 H 0.10 0.36 -0.30 -0.55 8.40 8.01 1ppgE1 ASP 194 HA 0.16 0.09 0.76 -0.75 4.63 4.88 1ppgE1 ASP 194 HB2 0.00 0.12 0.09 -0.04 2.71 2.88 1ppgE1 ASP 194 HB3 0.04 0.02 0.14 -0.04 2.70 2.85 1ppgE1 SER 195 H 0.11 -0.09 -0.15 -0.55 8.46 7.78 1ppgE1 SER 195 HA 0.07 0.08 0.35 -0.75 4.49 4.24 1ppgE1 SER 195 HB2 0.03 -0.00 0.11 -0.04 3.95 4.04 1ppgE1 SER 195 HB3 -0.11 -0.00 -0.02 -0.04 3.93 3.75 1ppgE1 GLY 196 H 0.04 0.57 0.35 -0.55 8.43 8.84 1ppgE1 GLY 196 HA2 0.01 -0.14 0.41 -0.51 4.01 3.77 1ppgE1 GLY 196 HA3 -0.03 0.34 0.80 -0.51 4.01 4.60 1ppgE1 SER 197 H 0.08 0.19 -0.23 -0.55 8.46 7.95 1ppgE1 SER 197 HA 0.12 0.11 0.55 -0.75 4.49 4.51 1ppgE1 SER 197 HB2 0.10 -0.01 0.29 -0.04 3.95 4.29 1ppgE1 SER 197 HB3 0.08 0.22 0.24 -0.04 3.93 4.43 1ppgE1 PRO 198 HA 0.06 0.20 0.59 -0.51 4.44 4.78 1ppgE1 PRO 198 HB2 0.00 -0.01 -0.31 -0.04 2.28 1.92 1ppgE1 PRO 198 HB3 0.07 0.04 -0.03 -0.04 2.02 2.07 1ppgE1 PRO 198 HG2 0.04 -0.01 0.09 -0.04 2.03 2.11 1ppgE1 PRO 198 HG3 0.24 0.04 -0.00 -0.04 2.03 2.26 1ppgE1 PRO 198 HD2 0.11 0.09 0.26 -0.04 3.68 4.10 1ppgE1 PRO 198 HD3 0.15 0.21 0.05 -0.04 3.65 4.02 1ppgE1 LEU 199 H -0.02 0.56 0.23 -0.55 8.37 8.59 1ppgE1 LEU 199 HA -0.18 0.30 0.85 -0.75 4.35 4.57 1ppgE1 LEU 199 HB2 -0.75 -0.02 -0.17 -0.04 1.64 0.66 1ppgE1 LEU 199 HB3 -0.31 -0.19 0.13 -0.04 1.64 1.23 1ppgE1 LEU 199 HG -0.33 -0.02 -0.30 -0.04 1.64 0.96 1ppgE1 LEU 199 HD13 -0.45 0.05 -0.29 -0.04 0.93 0.20 1ppgE1 LEU 199 HD23 -0.83 0.00 -0.29 -0.04 0.89 -0.27 1ppgE1 VAL 200 H -0.19 0.68 0.24 -0.55 8.24 8.43 1ppgE1 VAL 200 HA -0.12 0.25 0.93 -0.75 4.13 4.44 1ppgE1 VAL 200 HB -0.19 0.05 -0.15 -0.04 2.12 1.79 1ppgE1 VAL 200 HG13 -0.18 0.03 -0.13 -0.04 0.97 0.65 1ppgE1 VAL 200 HG23 -0.10 -0.02 -0.24 -0.04 0.95 0.55 1ppgE1 CYS 201 H 0.03 0.70 0.24 -0.55 8.50 8.92 1ppgE1 CYS 201 HA -0.05 0.16 0.94 -0.75 4.58 4.87 1ppgE1 CYS 201 HB2 0.30 0.06 0.14 -0.04 2.97 3.43 1ppgE1 CYS 201 HB3 -0.09 0.05 -0.08 -0.04 2.97 2.80 1ppgE1 ASN 202 H -0.02 0.26 0.17 -0.55 8.53 8.40 1ppgE1 ASN 202 HA 0.01 0.06 0.33 -0.75 4.76 4.41 1ppgE1 ASN 202 HB2 0.04 0.11 0.12 -0.04 2.88 3.11 1ppgE1 ASN 202 HB3 0.02 0.02 0.22 -0.04 2.79 3.01 1ppgE1 ASN 202 HD21 -0.07 -0.01 -0.03 -0.04 7.03 6.87 1ppgE1 ASN 202 HD22 -0.05 0.04 -0.14 -0.04 7.74 7.55 1ppgE1 GLY 207 H 0.01 0.05 -0.50 -0.55 8.43 7.44 1ppgE1 GLY 207 HA2 0.06 -0.01 0.21 -0.51 4.01 3.76 1ppgE1 GLY 207 HA3 0.04 0.16 0.45 -0.51 4.01 4.14 1ppgE1 LEU 208 H 0.02 0.45 -0.67 -0.55 8.37 7.62 1ppgE1 LEU 208 HA -0.14 0.38 1.01 -0.75 4.35 4.85 1ppgE1 LEU 208 HB2 0.04 0.10 -0.13 -0.04 1.64 1.60 1ppgE1 LEU 208 HB3 -0.21 -0.10 -0.11 -0.04 1.64 1.19 1ppgE1 LEU 208 HG -0.13 0.03 -0.42 -0.04 1.64 1.07 1ppgE1 LEU 208 HD13 -0.04 0.04 -0.22 -0.04 0.93 0.67 1ppgE1 LEU 208 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1ppgE1 ILE 209 H -0.23 0.56 0.20 -0.55 8.25 8.23 1ppgE1 ILE 209 HA -0.18 0.11 0.88 -0.75 4.18 4.24 1ppgE1 ILE 209 HB -0.17 -0.00 0.06 -0.04 1.89 1.74 1ppgE1 ILE 209 HG12 -0.36 0.05 -0.05 -0.04 1.49 1.09 1ppgE1 ILE 209 HG13 -0.32 0.01 -0.09 -0.04 1.21 0.77 1ppgE1 ILE 209 HG23 -0.07 -0.03 -0.12 -0.04 0.93 0.68 1ppgE1 ILE 209 HD13 -0.45 -0.02 -0.16 -0.04 0.88 0.22 1ppgE1 HIS 210 H -0.07 0.48 0.47 -0.55 8.41 8.75 1ppgE1 HIS 210 HA -0.03 0.05 0.75 -0.75 4.63 4.64 1ppgE1 HIS 210 HB2 -0.12 0.01 0.03 -0.04 3.26 3.14 1ppgE1 HIS 210 HB3 -0.08 -0.05 0.01 -0.04 3.20 3.03 1ppgE1 HIS 210 HD2 -0.04 -0.06 0.02 -0.04 6.97 6.85 1ppgE1 HIS 210 HE1 -0.05 0.06 -0.06 -0.04 7.75 7.66 1ppgE1 GLY 211 H -0.04 0.41 0.31 -0.55 8.43 8.56 1ppgE1 GLY 211 HA2 0.13 0.43 1.07 -0.51 4.01 5.13 1ppgE1 GLY 211 HA3 0.02 -0.02 0.24 -0.51 4.01 3.74 1ppgE1 ILE 212 H 0.24 0.46 0.24 -0.55 8.25 8.64 1ppgE1 ILE 212 HA 0.18 0.38 0.66 -0.75 4.18 4.66 1ppgE1 ILE 212 HB 0.15 -0.11 0.15 -0.04 1.89 2.04 1ppgE1 ILE 212 HG12 0.08 0.12 -0.23 -0.04 1.49 1.42 1ppgE1 ILE 212 HG13 0.11 -0.07 -0.56 -0.04 1.21 0.65 1ppgE1 ILE 212 HG23 0.07 0.04 -0.25 -0.04 0.93 0.75 1ppgE1 ILE 212 HD13 0.09 0.01 -0.14 -0.04 0.88 0.81 1ppgE1 ALA 213 H 0.32 0.52 0.07 -0.55 8.40 8.77 1ppgE1 ALA 213 HA -0.56 0.04 0.50 -0.75 4.34 3.56 1ppgE1 ALA 213 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1ppgE1 SER 214 H -0.25 0.50 0.54 -0.55 8.46 8.70 1ppgE1 SER 214 HA 0.24 -0.00 0.82 -0.75 4.49 4.78 1ppgE1 SER 214 HB2 0.14 -0.04 0.13 -0.04 3.95 4.14 1ppgE1 SER 214 HB3 0.05 0.11 -0.01 -0.04 3.93 4.03 1ppgE1 PHE 215 H -0.25 0.49 0.35 -0.55 8.34 8.39 1ppgE1 PHE 215 HA -0.15 0.06 0.61 -0.75 4.62 4.39 1ppgE1 PHE 215 HB2 -0.11 0.05 0.09 -0.04 3.15 3.14 1ppgE1 PHE 215 HB3 -0.12 0.08 -0.25 -0.04 3.06 2.72 1ppgE1 PHE 215 HD2 -0.06 0.01 -0.22 -0.04 7.28 6.98 1ppgE1 PHE 215 HE2 -0.02 0.04 -0.07 -0.04 7.38 7.29 1ppgE1 PHE 215 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1ppgE1 VAL 216 H 0.03 0.18 0.14 -0.55 8.24 8.04 1ppgE1 VAL 216 HA -0.13 0.15 0.76 -0.75 4.13 4.15 1ppgE1 VAL 216 HB -0.09 0.17 -0.09 -0.04 2.12 2.07 1ppgE1 VAL 216 HG13 -0.20 0.01 -0.29 -0.04 0.97 0.44 1ppgE1 VAL 216 HG23 -0.15 -0.04 -0.22 -0.04 0.95 0.50 1ppgE1 ARG 217 H -0.04 0.28 0.11 -0.55 8.46 8.26 1ppgE1 ARG 217 HA -0.08 0.13 0.87 -0.75 4.34 4.51 1ppgE1 ARG 217 HB2 -0.46 0.04 0.05 -0.04 1.90 1.49 1ppgE1 ARG 217 HB3 -0.67 -0.02 0.04 -0.04 1.80 1.10 1ppgE1 ARG 217 HG2 0.04 0.11 -0.04 -0.04 1.67 1.74 1ppgE1 ARG 217 HG3 0.01 0.01 -0.28 -0.04 1.67 1.37 1ppgE1 ARG 217 HD2 -0.11 -0.03 -0.02 -0.04 3.22 3.03 1ppgE1 ARG 217 HD3 0.23 0.01 -0.08 -0.04 3.22 3.33 1ppgE1 GLY 218 H -0.07 0.12 0.12 -0.55 8.43 8.05 1ppgE1 GLY 218 HA2 0.07 0.01 0.36 -0.51 4.01 3.94 1ppgE1 GLY 218 HA3 0.19 0.11 0.63 -0.51 4.01 4.43 1ppgE1 GLY 219 H 0.04 -0.02 -0.13 -0.55 8.43 7.77 1ppgE1 GLY 219 HA2 0.11 -0.01 0.28 -0.51 4.01 3.87 1ppgE1 GLY 219 HA3 0.08 0.23 0.57 -0.51 4.01 4.38 1ppgE1 CYS 220 H 0.05 0.12 0.07 -0.55 8.50 8.19 1ppgE1 CYS 220 HA -0.07 0.06 0.26 -0.75 4.58 4.07 1ppgE1 CYS 220 HB2 0.02 -0.03 -0.03 -0.04 2.97 2.89 1ppgE1 CYS 220 HB3 -0.05 0.17 -0.20 -0.04 2.97 2.85 1ppgE1 ALA 220 H -0.01 0.13 0.11 -0.55 8.40 8.08 1ppgE1 ALA 220 HA 0.01 0.10 0.11 -0.75 4.34 3.80 1ppgE1 ALA 220 HB3 0.01 0.06 -0.22 -0.04 1.41 1.22 1ppgE1 SER 221 H 0.04 0.12 -0.06 -0.55 8.46 8.02 1ppgE1 SER 221 HA 0.05 0.15 0.11 -0.75 4.49 4.04 1ppgE1 SER 221 HB2 0.10 -0.02 0.15 -0.04 3.95 4.13 1ppgE1 SER 221 HB3 0.12 0.27 0.03 -0.04 3.93 4.31 1ppgE1 GLY 222 H 0.02 0.03 -0.33 -0.55 8.43 7.60 1ppgE1 GLY 222 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 1ppgE1 GLY 222 HA3 -0.00 0.18 0.71 -0.51 4.01 4.39 1ppgE1 LEU 223 H -0.00 -0.07 -0.53 -0.55 8.37 7.22 1ppgE1 LEU 223 HA -0.10 0.20 0.88 -0.75 4.35 4.57 1ppgE1 LEU 223 HB2 -0.13 0.06 -0.01 -0.04 1.64 1.52 1ppgE1 LEU 223 HB3 -0.47 -0.02 0.06 -0.04 1.64 1.16 1ppgE1 LEU 223 HG -0.16 0.03 0.01 -0.04 1.64 1.47 1ppgE1 LEU 223 HD13 -0.34 -0.01 -0.02 -0.04 0.93 0.52 1ppgE1 LEU 223 HD23 -0.27 -0.01 -0.02 -0.04 0.89 0.55 1ppgE1 TYR 224 H 0.12 0.02 0.12 -0.55 8.29 7.99 1ppgE1 TYR 224 HA -0.00 0.21 0.44 -0.75 4.56 4.46 1ppgE1 TYR 224 HB2 -0.00 0.09 0.21 -0.04 3.06 3.31 1ppgE1 TYR 224 HB3 -0.00 0.11 0.04 -0.04 2.98 3.08 1ppgE1 TYR 224 HD2 0.01 0.11 -0.03 -0.04 7.15 7.20 1ppgE1 TYR 224 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1ppgE1 PRO 225 HA 0.03 0.07 0.63 -0.51 4.44 4.67 1ppgE1 PRO 225 HB2 0.02 -0.01 -0.10 -0.04 2.28 2.15 1ppgE1 PRO 225 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.90 1ppgE1 PRO 225 HG2 0.03 0.11 0.08 -0.04 2.03 2.21 1ppgE1 PRO 225 HG3 0.03 0.20 -0.04 -0.04 2.03 2.18 1ppgE1 PRO 225 HD2 0.14 0.03 0.32 -0.04 3.68 4.13 1ppgE1 PRO 225 HD3 0.04 0.15 0.19 -0.04 3.65 3.98 1ppgE1 ASP 226 H 0.02 0.32 0.34 -0.55 8.40 8.53 1ppgE1 ASP 226 HA -0.19 0.13 0.61 -0.75 4.63 4.42 1ppgE1 ASP 226 HB2 -0.06 -0.07 -0.02 -0.04 2.71 2.52 1ppgE1 ASP 226 HB3 -0.34 0.00 0.03 -0.04 2.70 2.35 1ppgE1 ALA 227 H -0.56 0.69 0.43 -0.55 8.40 8.42 1ppgE1 ALA 227 HA -0.17 0.29 0.85 -0.75 4.34 4.56 1ppgE1 ALA 227 HB3 -1.13 0.01 0.08 -0.04 1.41 0.33 1ppgE1 PHE 228 H 0.11 0.65 0.38 -0.55 8.34 8.93 1ppgE1 PHE 228 HA 0.02 0.11 0.78 -0.75 4.62 4.77 1ppgE1 PHE 228 HB2 -0.00 0.11 0.03 -0.04 3.15 3.25 1ppgE1 PHE 228 HB3 0.03 -0.09 -0.15 -0.04 3.06 2.81 1ppgE1 PHE 228 HD2 -0.03 0.04 -0.44 -0.04 7.28 6.82 1ppgE1 PHE 228 HE2 -0.04 0.02 -0.23 -0.04 7.38 7.09 1ppgE1 PHE 228 HZ -0.04 -0.02 -0.19 -0.04 7.32 7.02 1ppgE1 ALA 229 H 0.19 0.62 0.30 -0.55 8.40 8.96 1ppgE1 ALA 229 HA 0.24 0.14 0.57 -0.75 4.34 4.53 1ppgE1 ALA 229 HB3 0.17 -0.01 0.00 -0.04 1.41 1.54 1ppgE1 PRO 230 HA 0.14 0.27 0.75 -0.51 4.44 5.08 1ppgE1 PRO 230 HB2 -0.01 -0.07 0.15 -0.04 2.28 2.30 1ppgE1 PRO 230 HB3 0.07 0.08 -0.01 -0.04 2.02 2.12 1ppgE1 PRO 230 HG2 -0.04 -0.05 0.10 -0.04 2.03 2.00 1ppgE1 PRO 230 HG3 0.07 0.17 -0.15 -0.04 2.03 2.08 1ppgE1 PRO 230 HD2 0.50 -0.01 0.18 -0.04 3.68 4.30 1ppgE1 PRO 230 HD3 0.22 0.30 0.41 -0.04 3.65 4.54 1ppgE1 VAL 231 H 0.16 0.48 0.01 -0.55 8.24 8.34 1ppgE1 VAL 231 HA 0.39 0.02 0.30 -0.75 4.13 4.09 1ppgE1 VAL 231 HB 0.01 0.08 0.05 -0.04 2.12 2.22 1ppgE1 VAL 231 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 1ppgE1 VAL 231 HG23 0.10 0.02 -0.34 -0.04 0.95 0.69 1ppgE1 ALA 232 H 0.06 0.20 -0.21 -0.55 8.40 7.90 1ppgE1 ALA 232 HA -0.00 0.11 0.11 -0.75 4.34 3.80 1ppgE1 ALA 232 HB3 0.05 0.06 0.17 -0.04 1.41 1.64 1ppgE1 GLN 233 H -0.16 0.47 -0.52 -0.55 8.47 7.72 1ppgE1 GLN 233 HA -0.18 0.03 0.36 -0.75 4.36 3.81 1ppgE1 GLN 233 HB2 -0.76 0.22 0.08 -0.04 2.15 1.65 1ppgE1 GLN 233 HB3 -0.59 -0.04 0.15 -0.04 2.02 1.50 1ppgE1 GLN 233 HG2 -0.15 -0.02 0.03 -0.04 2.40 2.21 1ppgE1 GLN 233 HG3 -0.14 -0.03 0.00 -0.04 2.39 2.19 1ppgE1 GLN 233 HE21 -0.02 0.07 0.06 -0.04 6.97 7.03 1ppgE1 GLN 233 HE22 -0.05 -0.01 0.05 -0.04 7.69 7.64 1ppgE1 PHE 234 H -0.01 0.77 -0.40 -0.55 8.34 8.15 1ppgE1 PHE 234 HA 0.13 0.19 0.97 -0.75 4.62 5.16 1ppgE1 PHE 234 HB2 0.16 0.12 -0.13 -0.04 3.15 3.27 1ppgE1 PHE 234 HB3 0.39 -0.10 -0.01 -0.04 3.06 3.30 1ppgE1 PHE 234 HD2 0.02 -0.03 -0.15 -0.04 7.28 7.09 1ppgE1 PHE 234 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 1ppgE1 PHE 234 HZ 0.01 -0.06 0.02 -0.04 7.32 7.25 1ppgE1 VAL 235 H 0.07 0.29 -0.08 -0.55 8.24 7.97 1ppgE1 VAL 235 HA 0.09 0.08 0.47 -0.75 4.13 4.02 1ppgE1 VAL 235 HB 0.02 -0.06 0.03 -0.04 2.12 2.08 1ppgE1 VAL 235 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1ppgE1 VAL 235 HG23 -0.00 0.08 -0.21 -0.04 0.95 0.78 1ppgE1 ASN 236 H 0.08 0.12 -0.25 -0.55 8.53 7.93 1ppgE1 ASN 236 HA 0.02 0.12 0.40 -0.75 4.76 4.54 1ppgE1 ASN 236 HB2 0.08 -0.01 0.03 -0.04 2.88 2.94 1ppgE1 ASN 236 HB3 0.07 0.06 -0.07 -0.04 2.79 2.81 1ppgE1 ASN 236 HD21 0.01 0.03 0.00 -0.04 7.03 7.04 1ppgE1 ASN 236 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 1ppgE1 TRP 237 H 0.30 0.09 -0.35 -0.55 7.97 7.47 1ppgE1 TRP 237 HA -0.01 0.06 0.52 -0.75 4.62 4.44 1ppgE1 TRP 237 HB2 0.07 -0.02 0.08 -0.04 3.23 3.32 1ppgE1 TRP 237 HB3 0.12 0.14 0.17 -0.04 3.23 3.61 1ppgE1 TRP 237 HD1 0.03 -0.01 -0.00 -0.04 7.22 7.20 1ppgE1 TRP 237 HE1 0.07 0.04 -0.06 -0.04 10.20 10.20 1ppgE1 TRP 237 HE3 0.07 0.07 -0.03 -0.04 7.59 7.65 1ppgE1 TRP 237 HZ2 0.12 -0.02 -0.50 -0.04 7.44 7.00 1ppgE1 TRP 237 HZ3 -0.10 -0.03 -0.17 -0.04 7.13 6.78 1ppgE1 TRP 237 HH2 -0.00 0.00 -0.14 -0.04 7.19 7.01 1ppgE1 ILE 238 H 0.14 0.56 0.04 -0.55 8.25 8.44 1ppgE1 ILE 238 HA -0.82 0.01 0.32 -0.75 4.18 2.94 1ppgE1 ILE 238 HB -0.09 0.12 0.13 -0.04 1.89 2.00 1ppgE1 ILE 238 HG12 -0.09 -0.05 -0.03 -0.04 1.49 1.28 1ppgE1 ILE 238 HG13 0.26 0.10 0.09 -0.04 1.21 1.63 1ppgE1 ILE 238 HG23 -0.27 -0.01 -0.03 -0.04 0.93 0.59 1ppgE1 ILE 238 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.87 1ppgE1 ASP 239 H -0.11 0.39 -0.60 -0.55 8.40 7.54 1ppgE1 ASP 239 HA -0.19 0.06 0.00 -0.75 4.63 3.75 1ppgE1 ASP 239 HB2 -0.06 0.07 0.19 -0.04 2.71 2.87 1ppgE1 ASP 239 HB3 -0.08 -0.07 -0.05 -0.04 2.70 2.46 1ppgE1 SER 240 H -0.17 0.42 -0.09 -0.55 8.46 8.08 1ppgE1 SER 240 HA -0.13 0.00 0.37 -0.75 4.49 3.98 1ppgE1 SER 240 HB2 -0.06 -0.05 0.16 -0.04 3.95 3.95 1ppgE1 SER 240 HB3 -0.05 0.01 0.15 -0.04 3.93 4.01 1ppgE1 ILE 241 H -0.47 0.37 -0.74 -0.55 8.25 6.87 1ppgE1 ILE 241 HA -0.44 0.22 0.97 -0.75 4.18 4.19 1ppgE1 ILE 241 HB -0.93 0.07 0.12 -0.04 1.89 1.10 1ppgE1 ILE 241 HG12 -0.65 -0.02 -0.06 -0.04 1.49 0.72 1ppgE1 ILE 241 HG13 -0.61 0.00 -0.26 -0.04 1.21 0.30 1ppgE1 ILE 241 HG23 -1.24 -0.03 -0.18 -0.04 0.93 -0.56 1ppgE1 ILE 241 HD13 -1.08 -0.03 -0.12 -0.04 0.88 -0.38 1ppgE1 ILE 242 H -0.57 0.57 0.16 -0.55 8.25 7.87 1ppgE1 ILE 242 HA -0.60 0.13 0.71 -0.75 4.18 3.66 1ppgE1 ILE 242 HB -0.29 -0.05 0.06 -0.04 1.89 1.57 1ppgE1 ILE 242 HG12 -0.31 0.04 -0.09 -0.04 1.49 1.09 1ppgE1 ILE 242 HG13 -0.21 0.20 -0.35 -0.04 1.21 0.82 1ppgE1 ILE 242 HG23 -1.07 -0.01 -0.07 -0.04 0.93 -0.26 1ppgE1 ILE 242 HD13 -0.14 -0.03 -0.04 -0.04 0.88 0.63 1ppgE1 GLN 243 H -0.24 0.36 -0.26 -0.55 8.47 7.78 1ppgE1 GLN 243 HA -0.11 0.09 0.09 -0.75 4.36 3.68 1ppgE1 GLN 243 HB2 -0.05 0.05 0.20 -0.04 2.15 2.31 1ppgE1 GLN 243 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.90 1ppgE1 GLN 243 HG2 -0.05 -0.02 -0.11 -0.04 2.40 2.18 1ppgE1 GLN 243 HG3 -0.08 0.00 -0.59 -0.04 2.39 1.68 1ppgE1 GLN 243 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.86 1ppgE1 GLN 243 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59