============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 18 0.900 21.345 15.668 -7.104 -99.200 -91.000 PHE 19 1.000 25.844 21.406 -3.209 -99.200 -91.000 HIS 41 0.900 12.635 33.800 -3.317 -99.200 -91.000 PHE 43 1.000 21.438 27.516 -2.987 -99.200 -91.000 HIS 44 0.900 22.950 33.905 1.190 -99.200 -91.000 HIS 46 0.900 23.100 30.974 6.430 -99.200 -91.000 PHE 48 1.000 28.263 26.473 13.805 -99.200 -91.000 HIS 61 0.900 25.600 34.313 4.362 -99.200 -91.000 PHE 62 1.000 32.748 27.114 5.077 -99.200 -91.000 HIS 69 0.900 26.331 38.434 1.506 -99.200 -91.000 HIS 78 0.900 30.485 36.403 4.297 -99.200 -91.000 PHE 94 1.000 19.654 26.405 -7.803 -99.200 -91.000 HIS 117 0.900 18.894 33.631 3.487 -99.200 -91.000 TYR 148 0.840 31.323 12.654 1.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsoA1 VAL 2 HA 0.08 -0.09 0.29 -0.75 4.13 3.65 1xsoA1 VAL 2 HB 0.11 -0.05 0.09 -0.04 2.12 2.22 1xsoA1 VAL 2 HG13 0.07 -0.02 -0.02 -0.04 0.97 0.97 1xsoA1 VAL 2 HG23 0.18 -0.00 -0.18 -0.04 0.95 0.91 1xsoA1 LYS 3 H 0.13 0.18 0.27 -0.55 8.42 8.44 1xsoA1 LYS 3 HA 0.12 0.29 1.13 -0.75 4.32 5.11 1xsoA1 LYS 3 HB2 0.10 0.09 0.14 -0.04 1.87 2.16 1xsoA1 LYS 3 HB3 0.13 0.04 0.08 -0.04 1.79 2.00 1xsoA1 LYS 3 HG2 0.08 0.02 0.03 -0.04 1.46 1.54 1xsoA1 LYS 3 HG3 0.07 -0.06 -0.25 -0.04 1.46 1.18 1xsoA1 LYS 3 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 1xsoA1 LYS 3 HD3 0.06 0.05 -0.04 -0.04 1.68 1.71 1xsoA1 LYS 3 HE2 0.07 0.05 -0.04 -0.04 2.99 3.03 1xsoA1 LYS 3 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 1xsoA1 ALA 4 H 0.19 0.67 0.44 -0.55 8.40 9.15 1xsoA1 ALA 4 HA 0.06 0.18 0.98 -0.75 4.34 4.80 1xsoA1 ALA 4 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 1xsoA1 VAL 5 H 0.05 0.60 0.38 -0.55 8.24 8.72 1xsoA1 VAL 5 HA 0.05 0.25 0.94 -0.75 4.13 4.60 1xsoA1 VAL 5 HB -0.02 0.03 -0.19 -0.04 2.12 1.89 1xsoA1 VAL 5 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1xsoA1 VAL 5 HG23 -0.41 -0.01 -0.00 -0.04 0.95 0.49 1xsoA1 CYS 6 H -0.01 0.56 0.36 -0.55 8.50 8.86 1xsoA1 CYS 6 HA 0.03 0.22 0.65 -0.75 4.58 4.73 1xsoA1 CYS 6 HB2 0.28 -0.01 -0.25 -0.04 2.97 2.95 1xsoA1 CYS 6 HB3 0.17 0.00 0.02 -0.04 2.97 3.12 1xsoA1 VAL 7 H 0.01 0.23 0.13 -0.55 8.24 8.05 1xsoA1 VAL 7 HA -0.00 0.23 1.02 -0.75 4.13 4.62 1xsoA1 VAL 7 HB 0.00 -0.03 0.20 -0.04 2.12 2.25 1xsoA1 VAL 7 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 1xsoA1 VAL 7 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1xsoA1 LEU 8 H 0.02 0.54 0.14 -0.55 8.37 8.53 1xsoA1 LEU 8 HA 0.02 0.25 0.49 -0.75 4.35 4.36 1xsoA1 LEU 8 HB2 0.05 0.00 -0.11 -0.04 1.64 1.53 1xsoA1 LEU 8 HB3 0.04 -0.03 -0.30 -0.04 1.64 1.30 1xsoA1 LEU 8 HG 0.08 0.00 -0.36 -0.04 1.64 1.32 1xsoA1 LEU 8 HD13 0.14 -0.02 -0.42 -0.04 0.93 0.59 1xsoA1 LEU 8 HD23 0.19 0.00 -0.37 -0.04 0.89 0.67 1xsoA1 ALA 9 H 0.00 0.56 0.40 -0.55 8.40 8.82 1xsoA1 ALA 9 HA -0.00 0.27 0.76 -0.75 4.34 4.62 1xsoA1 ALA 9 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1xsoA1 GLY 10 H -0.01 0.36 0.24 -0.55 8.43 8.49 1xsoA1 GLY 10 HA2 -0.01 0.06 0.70 -0.51 4.01 4.24 1xsoA1 GLY 10 HA3 -0.01 0.24 0.48 -0.51 4.01 4.21 1xsoA1 SER 11 H -0.01 0.18 0.22 -0.55 8.46 8.31 1xsoA1 SER 11 HA -0.00 0.11 0.44 -0.75 4.49 4.29 1xsoA1 SER 11 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1xsoA1 SER 11 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 1xsoA1 GLY 12 H -0.00 0.04 -0.21 -0.55 8.43 7.71 1xsoA1 GLY 12 HA2 0.00 0.24 0.89 -0.51 4.01 4.64 1xsoA1 GLY 12 HA3 0.00 -0.07 0.39 -0.51 4.01 3.81 1xsoA1 ASP 13 H -0.00 0.12 0.14 -0.55 8.40 8.10 1xsoA1 ASP 13 HA -0.00 0.23 0.69 -0.75 4.63 4.79 1xsoA1 ASP 13 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 1xsoA1 ASP 13 HB3 -0.00 0.02 0.14 -0.04 2.70 2.81 1xsoA1 VAL 14 H -0.01 -0.05 -0.20 -0.55 8.24 7.43 1xsoA1 VAL 14 HA -0.02 0.35 0.78 -0.75 4.13 4.49 1xsoA1 VAL 14 HB -0.02 -0.00 -0.11 -0.04 2.12 1.95 1xsoA1 VAL 14 HG13 -0.03 -0.00 -0.35 -0.04 0.97 0.54 1xsoA1 VAL 14 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 1xsoA1 LYS 15 H -0.01 0.52 0.36 -0.55 8.42 8.74 1xsoA1 LYS 15 HA 0.00 0.25 0.71 -0.75 4.32 4.53 1xsoA1 LYS 15 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 1xsoA1 LYS 15 HB3 -0.00 0.03 -0.25 -0.04 1.79 1.53 1xsoA1 LYS 15 HG2 -0.01 0.09 0.04 -0.04 1.46 1.55 1xsoA1 LYS 15 HG3 -0.00 -0.08 -0.13 -0.04 1.46 1.20 1xsoA1 LYS 15 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1xsoA1 LYS 15 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1xsoA1 LYS 15 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.84 1xsoA1 LYS 15 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1xsoA1 GLY 16 H 0.01 0.54 0.39 -0.55 8.43 8.82 1xsoA1 GLY 16 HA2 -0.00 0.06 0.53 -0.51 4.01 4.09 1xsoA1 GLY 16 HA3 0.01 0.05 0.63 -0.51 4.01 4.19 1xsoA1 VAL 17 H -0.03 0.57 0.42 -0.55 8.24 8.65 1xsoA1 VAL 17 HA -0.03 0.26 1.01 -0.75 4.13 4.61 1xsoA1 VAL 17 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 1xsoA1 VAL 17 HG13 -0.16 0.01 -0.07 -0.04 0.97 0.72 1xsoA1 VAL 17 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.76 1xsoA1 VAL 18 H -0.08 0.59 0.34 -0.55 8.24 8.54 1xsoA1 VAL 18 HA -0.20 0.23 1.11 -0.75 4.13 4.51 1xsoA1 VAL 18 HB 0.05 -0.04 0.00 -0.04 2.12 2.09 1xsoA1 VAL 18 HG13 -0.36 0.01 -0.26 -0.04 0.97 0.31 1xsoA1 VAL 18 HG23 0.16 -0.02 -0.31 -0.04 0.95 0.74 1xsoA1 HIS 19 H -0.15 0.83 0.42 -0.55 8.41 8.96 1xsoA1 HIS 19 HA -0.03 0.22 1.04 -0.75 4.63 5.10 1xsoA1 HIS 19 HB2 -0.14 0.01 0.19 -0.04 3.26 3.28 1xsoA1 HIS 19 HB3 -0.05 0.04 0.03 -0.04 3.20 3.18 1xsoA1 HIS 19 HD2 -0.10 0.02 -0.10 -0.04 6.97 6.75 1xsoA1 HIS 19 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 1xsoA1 PHE 20 H 0.23 0.67 0.38 -0.55 8.34 9.07 1xsoA1 PHE 20 HA 0.07 0.38 1.08 -0.75 4.62 5.40 1xsoA1 PHE 20 HB2 0.03 -0.11 -0.02 -0.04 3.15 3.01 1xsoA1 PHE 20 HB3 0.05 0.02 -0.14 -0.04 3.06 2.95 1xsoA1 PHE 20 HD2 0.04 0.03 -0.35 -0.04 7.28 6.97 1xsoA1 PHE 20 HE2 0.10 -0.00 -0.26 -0.04 7.38 7.17 1xsoA1 PHE 20 HZ 0.15 -0.03 -0.23 -0.04 7.32 7.17 1xsoA1 GLU 21 H 0.15 0.53 0.37 -0.55 8.60 9.10 1xsoA1 GLU 21 HA 0.12 0.32 0.98 -0.75 4.29 4.95 1xsoA1 GLU 21 HB2 0.07 0.00 -0.13 -0.04 2.09 2.00 1xsoA1 GLU 21 HB3 0.06 -0.09 0.07 -0.04 1.99 1.99 1xsoA1 GLU 21 HG2 0.05 -0.06 -0.20 -0.04 2.34 2.08 1xsoA1 GLU 21 HG3 0.06 0.18 0.04 -0.04 2.34 2.58 1xsoA1 GLN 22 H 0.08 0.79 0.33 -0.55 8.47 9.12 1xsoA1 GLN 22 HA 0.06 0.19 0.81 -0.75 4.36 4.66 1xsoA1 GLN 22 HB2 0.07 -0.11 -0.24 -0.04 2.15 1.83 1xsoA1 GLN 22 HB3 0.06 0.04 -0.02 -0.04 2.02 2.05 1xsoA1 GLN 22 HG2 0.04 0.08 -0.49 -0.04 2.40 1.99 1xsoA1 GLN 22 HG3 0.05 0.21 -0.31 -0.04 2.39 2.31 1xsoA1 GLN 22 HE21 0.04 -0.15 -0.04 -0.04 6.97 6.77 1xsoA1 GLN 22 HE22 0.04 0.59 -0.23 -0.04 7.69 8.05 1xsoA1 GLN 23 H 0.04 0.19 0.12 -0.55 8.47 8.27 1xsoA1 GLN 23 HA 0.03 0.22 0.83 -0.75 4.36 4.68 1xsoA1 GLN 23 HB2 0.03 -0.05 0.08 -0.04 2.15 2.17 1xsoA1 GLN 23 HB3 0.02 -0.03 0.04 -0.04 2.02 2.02 1xsoA1 GLN 23 HG2 0.03 -0.03 -0.12 -0.04 2.40 2.24 1xsoA1 GLN 23 HG3 0.02 -0.02 -0.03 -0.04 2.39 2.32 1xsoA1 GLN 23 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1xsoA1 GLN 23 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.58 1xsoA1 ASP 24 H 0.03 0.14 0.14 -0.55 8.40 8.16 1xsoA1 ASP 24 HA 0.02 0.04 0.33 -0.75 4.63 4.27 1xsoA1 ASP 24 HB2 0.02 -0.16 0.24 -0.04 2.71 2.77 1xsoA1 ASP 24 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 1xsoA1 GLU 25 H 0.02 0.09 0.10 -0.55 8.60 8.27 1xsoA1 GLU 25 HA 0.03 0.19 0.74 -0.75 4.29 4.49 1xsoA1 GLU 25 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1xsoA1 GLU 25 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1xsoA1 GLU 25 HG2 0.02 0.02 -0.09 -0.04 2.34 2.25 1xsoA1 GLU 25 HG3 0.02 -0.17 -0.02 -0.04 2.34 2.13 1xsoA1 GLY 25 H 0.03 0.42 -0.23 -0.55 8.43 8.11 1xsoA1 GLY 25 HA2 0.02 0.09 0.62 -0.51 4.01 4.23 1xsoA1 GLY 25 HA3 0.03 -0.04 0.40 -0.51 4.01 3.89 1xsoA1 ALA 26 H 0.03 0.00 0.14 -0.55 8.40 8.02 1xsoA1 ALA 26 HA 0.04 0.18 0.49 -0.75 4.34 4.30 1xsoA1 ALA 26 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.34 1xsoA1 VAL 27 H 0.07 0.69 0.35 -0.55 8.24 8.80 1xsoA1 VAL 27 HA 0.09 0.31 1.02 -0.75 4.13 4.80 1xsoA1 VAL 27 HB 0.14 -0.06 0.03 -0.04 2.12 2.18 1xsoA1 VAL 27 HG13 0.23 -0.01 -0.31 -0.04 0.97 0.85 1xsoA1 VAL 27 HG23 0.08 0.01 -0.25 -0.04 0.95 0.75 1xsoA1 SER 28 H 0.08 0.69 0.37 -0.55 8.46 9.05 1xsoA1 SER 28 HA 0.06 0.16 0.89 -0.75 4.49 4.84 1xsoA1 SER 28 HB2 0.04 0.00 0.10 -0.04 3.95 4.04 1xsoA1 SER 28 HB3 0.04 -0.03 0.21 -0.04 3.93 4.10 1xsoA1 VAL 29 H 0.04 0.75 0.38 -0.55 8.24 8.87 1xsoA1 VAL 29 HA -0.17 0.36 1.04 -0.75 4.13 4.60 1xsoA1 VAL 29 HB 0.12 -0.11 0.11 -0.04 2.12 2.20 1xsoA1 VAL 29 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.67 1xsoA1 VAL 29 HG23 0.24 0.02 -0.27 -0.04 0.95 0.90 1xsoA1 GLU 30 H -0.22 0.67 0.33 -0.55 8.60 8.83 1xsoA1 GLU 30 HA -0.28 0.31 1.16 -0.75 4.29 4.72 1xsoA1 GLU 30 HB2 -0.12 -0.06 0.13 -0.04 2.09 2.01 1xsoA1 GLU 30 HB3 -0.17 0.02 0.07 -0.04 1.99 1.86 1xsoA1 GLU 30 HG2 -0.09 0.05 -0.11 -0.04 2.34 2.15 1xsoA1 GLU 30 HG3 -0.07 -0.01 -0.27 -0.04 2.34 1.95 1xsoA1 GLY 31 H -0.96 0.62 0.40 -0.55 8.43 7.94 1xsoA1 GLY 31 HA2 -0.36 0.27 1.18 -0.51 4.01 4.59 1xsoA1 GLY 31 HA3 -0.90 -0.02 0.28 -0.51 4.01 2.86 1xsoA1 LYS 32 H -0.19 0.56 0.37 -0.55 8.42 8.61 1xsoA1 LYS 32 HA -0.11 0.31 1.01 -0.75 4.32 4.77 1xsoA1 LYS 32 HB2 -0.11 0.01 0.00 -0.04 1.87 1.74 1xsoA1 LYS 32 HB3 -0.07 -0.04 0.16 -0.04 1.79 1.80 1xsoA1 LYS 32 HG2 -0.03 -0.02 -0.23 -0.04 1.46 1.14 1xsoA1 LYS 32 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.39 1xsoA1 LYS 32 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.57 1xsoA1 LYS 32 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1xsoA1 LYS 32 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 1xsoA1 LYS 32 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 1xsoA1 ILE 33 H 0.02 0.69 0.34 -0.55 8.25 8.75 1xsoA1 ILE 33 HA 0.01 0.22 1.02 -0.75 4.18 4.67 1xsoA1 ILE 33 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 1xsoA1 ILE 33 HG12 0.07 0.01 -0.23 -0.04 1.49 1.31 1xsoA1 ILE 33 HG13 0.17 -0.07 -0.44 -0.04 1.21 0.83 1xsoA1 ILE 33 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.65 1xsoA1 ILE 33 HD13 0.04 -0.00 -0.22 -0.04 0.88 0.66 1xsoA1 GLU 34 H -0.01 0.75 0.40 -0.55 8.60 9.20 1xsoA1 GLU 34 HA -0.01 0.21 1.13 -0.75 4.29 4.87 1xsoA1 GLU 34 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1xsoA1 GLU 34 HB3 -0.01 0.00 0.10 -0.04 1.99 2.05 1xsoA1 GLU 34 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.19 1xsoA1 GLU 34 HG3 -0.01 -0.04 -0.18 -0.04 2.34 2.07 1xsoA1 GLY 35 H -0.02 0.56 0.35 -0.55 8.43 8.78 1xsoA1 GLY 35 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1xsoA1 GLY 35 HA3 -0.02 0.16 0.71 -0.51 4.01 4.35 1xsoA1 LEU 36 H -0.05 0.27 -0.11 -0.55 8.37 7.93 1xsoA1 LEU 36 HA -0.12 0.09 0.55 -0.75 4.35 4.12 1xsoA1 LEU 36 HB2 -0.11 -0.09 -0.28 -0.04 1.64 1.12 1xsoA1 LEU 36 HB3 -0.40 0.19 -0.26 -0.04 1.64 1.13 1xsoA1 LEU 36 HG -0.14 -0.04 -0.39 -0.04 1.64 1.02 1xsoA1 LEU 36 HD13 -0.20 0.00 -0.23 -0.04 0.93 0.46 1xsoA1 LEU 36 HD23 -0.46 0.02 -0.22 -0.04 0.89 0.19 1xsoA1 THR 37 H 0.08 0.15 0.05 -0.55 8.28 8.01 1xsoA1 THR 37 HA 0.06 0.02 0.50 -0.75 4.39 4.22 1xsoA1 THR 37 HB 0.07 0.00 0.04 -0.04 4.32 4.40 1xsoA1 THR 37 HG23 0.06 -0.01 0.02 -0.04 1.22 1.25 1xsoA1 ASP 38 H 0.06 0.03 0.11 -0.55 8.40 8.05 1xsoA1 ASP 38 HA 0.08 0.13 0.31 -0.75 4.63 4.40 1xsoA1 ASP 38 HB2 0.03 -0.02 0.15 -0.04 2.71 2.82 1xsoA1 ASP 38 HB3 0.03 0.08 0.16 -0.04 2.70 2.94 1xsoA1 GLY 39 H 0.06 0.46 0.34 -0.55 8.43 8.74 1xsoA1 GLY 39 HA2 0.00 -0.04 0.33 -0.51 4.01 3.80 1xsoA1 GLY 39 HA3 -0.04 0.18 0.89 -0.51 4.01 4.53 1xsoA1 LEU 40 H -0.08 0.08 0.17 -0.55 8.37 8.00 1xsoA1 LEU 40 HA 0.00 0.30 0.78 -0.75 4.35 4.67 1xsoA1 LEU 40 HB2 -0.06 -0.05 0.10 -0.04 1.64 1.59 1xsoA1 LEU 40 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.52 1xsoA1 LEU 40 HG -0.02 -0.07 0.03 -0.04 1.64 1.54 1xsoA1 LEU 40 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1xsoA1 LEU 40 HD23 0.00 0.00 -0.16 -0.04 0.89 0.69 1xsoA1 HIS 41 H 0.08 0.60 0.32 -0.55 8.41 8.86 1xsoA1 HIS 41 HA 0.03 0.22 0.50 -0.75 4.63 4.63 1xsoA1 HIS 41 HB2 -0.01 -0.10 0.00 -0.04 3.26 3.12 1xsoA1 HIS 41 HB3 0.03 0.15 -0.04 -0.04 3.20 3.30 1xsoA1 HIS 41 HD2 0.00 0.05 -0.32 -0.04 6.97 6.66 1xsoA1 HIS 41 HE1 0.02 -0.11 -0.01 -0.04 7.75 7.60 1xsoA1 GLY 42 H 0.09 0.58 0.20 -0.55 8.43 8.75 1xsoA1 GLY 42 HA2 0.03 0.12 0.57 -0.51 4.01 4.22 1xsoA1 GLY 42 HA3 -0.06 -0.01 0.34 -0.51 4.01 3.76 1xsoA1 PHE 43 H -0.01 0.64 0.27 -0.55 8.34 8.69 1xsoA1 PHE 43 HA -0.11 0.31 0.95 -0.75 4.62 5.01 1xsoA1 PHE 43 HB2 -0.18 -0.02 -0.17 -0.04 3.15 2.74 1xsoA1 PHE 43 HB3 -0.14 0.04 -0.08 -0.04 3.06 2.84 1xsoA1 PHE 43 HD2 -0.05 0.01 -0.18 -0.04 7.28 7.02 1xsoA1 PHE 43 HE2 0.13 -0.03 -0.26 -0.04 7.38 7.18 1xsoA1 PHE 43 HZ 0.20 -0.02 -0.23 -0.04 7.32 7.23 1xsoA1 HIS 44 H -0.31 0.61 0.31 -0.55 8.41 8.47 1xsoA1 HIS 44 HA -0.17 0.24 1.15 -0.75 4.63 5.10 1xsoA1 HIS 44 HB2 0.23 -0.02 -0.12 -0.04 3.26 3.31 1xsoA1 HIS 44 HB3 -0.45 0.05 -0.06 -0.04 3.20 2.70 1xsoA1 HIS 44 HD2 0.05 0.08 -0.10 -0.04 6.97 6.96 1xsoA1 HIS 44 HE1 -0.06 0.05 -0.03 -0.04 7.75 7.66 1xsoA1 ILE 45 H -0.05 0.53 0.35 -0.55 8.25 8.53 1xsoA1 ILE 45 HA -0.03 0.27 1.04 -0.75 4.18 4.70 1xsoA1 ILE 45 HB 0.04 -0.13 0.19 -0.04 1.89 1.95 1xsoA1 ILE 45 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 1xsoA1 ILE 45 HG13 0.01 0.01 -0.07 -0.04 1.21 1.12 1xsoA1 ILE 45 HG23 -0.11 0.03 -0.15 -0.04 0.93 0.66 1xsoA1 ILE 45 HD13 -0.04 0.00 -0.23 -0.04 0.88 0.58 1xsoA1 HIS 46 H 0.16 0.72 0.31 -0.55 8.41 9.06 1xsoA1 HIS 46 HA 0.08 0.04 0.86 -0.75 4.63 4.86 1xsoA1 HIS 46 HB2 0.03 -0.01 0.02 -0.04 3.26 3.26 1xsoA1 HIS 46 HB3 0.05 0.22 -0.17 -0.04 3.20 3.25 1xsoA1 HIS 46 HD2 0.13 -0.01 -0.42 -0.04 6.97 6.62 1xsoA1 HIS 46 HE1 0.25 -0.08 -0.10 -0.04 7.75 7.78 1xsoA1 VAL 47 H -0.04 0.54 0.15 -0.55 8.24 8.34 1xsoA1 VAL 47 HA -0.19 0.00 0.08 -0.75 4.13 3.27 1xsoA1 VAL 47 HB -0.14 -0.05 -0.12 -0.04 2.12 1.78 1xsoA1 VAL 47 HG13 -0.62 0.04 0.02 -0.04 0.97 0.38 1xsoA1 VAL 47 HG23 -0.38 -0.02 -0.10 -0.04 0.95 0.42 1xsoA1 PHE 48 H -0.04 0.57 0.10 -0.55 8.34 8.41 1xsoA1 PHE 48 HA -0.04 0.20 0.97 -0.75 4.62 4.99 1xsoA1 PHE 48 HB2 0.01 0.10 0.05 -0.04 3.15 3.26 1xsoA1 PHE 48 HB3 -0.01 -0.07 0.00 -0.04 3.06 2.94 1xsoA1 PHE 48 HD2 0.00 0.04 -0.12 -0.04 7.28 7.16 1xsoA1 PHE 48 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1xsoA1 PHE 48 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.24 1xsoA1 GLY 49 H 0.11 0.24 0.14 -0.55 8.43 8.37 1xsoA1 GLY 49 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 1xsoA1 GLY 49 HA3 0.00 0.26 0.31 -0.51 4.01 4.07 1xsoA1 ASP 50 H 0.08 0.35 -0.66 -0.55 8.40 7.63 1xsoA1 ASP 50 HA 0.00 0.09 0.75 -0.75 4.63 4.71 1xsoA1 ASP 50 HB2 -0.03 0.01 -0.09 -0.04 2.71 2.56 1xsoA1 ASP 50 HB3 0.01 0.27 0.01 -0.04 2.70 2.95 1xsoA1 ASN 51 H -0.00 0.23 0.02 -0.55 8.53 8.23 1xsoA1 ASN 51 HA -0.00 0.40 0.76 -0.75 4.76 5.16 1xsoA1 ASN 51 HB2 -0.01 0.00 0.01 -0.04 2.88 2.84 1xsoA1 ASN 51 HB3 -0.01 0.00 0.06 -0.04 2.79 2.80 1xsoA1 ASN 51 HD21 -0.01 0.00 -0.33 -0.04 7.03 6.66 1xsoA1 ASN 51 HD22 0.00 0.32 -0.53 -0.04 7.74 7.49 1xsoA1 THR 52 H -0.01 0.09 -0.28 -0.55 8.28 7.53 1xsoA1 THR 52 HA -0.01 0.13 0.38 -0.75 4.39 4.13 1xsoA1 THR 52 HB -0.02 0.04 0.05 -0.04 4.32 4.35 1xsoA1 THR 52 HG23 -0.02 0.00 0.02 -0.04 1.22 1.18 1xsoA1 ASN 53 H -0.01 0.12 -0.37 -0.55 8.53 7.72 1xsoA1 ASN 53 HA -0.01 0.23 0.78 -0.75 4.76 5.01 1xsoA1 ASN 53 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.82 1xsoA1 ASN 53 HB3 -0.00 -0.10 0.06 -0.04 2.79 2.70 1xsoA1 ASN 53 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1xsoA1 ASN 53 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1xsoA1 GLY 54 H -0.01 0.40 -0.36 -0.55 8.43 7.91 1xsoA1 GLY 54 HA2 -0.01 0.14 0.29 -0.51 4.01 3.92 1xsoA1 GLY 54 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1xsoA1 CYS 55 H -0.02 0.14 0.18 -0.55 8.50 8.25 1xsoA1 CYS 55 HA -0.04 0.16 0.41 -0.75 4.58 4.36 1xsoA1 CYS 55 HB2 -0.05 0.01 0.04 -0.04 2.97 2.92 1xsoA1 CYS 55 HB3 -0.11 0.04 0.01 -0.04 2.97 2.87 1xsoA1 MET 56 H -0.01 0.23 -0.15 -0.55 8.47 8.00 1xsoA1 MET 56 HA 0.01 0.11 0.50 -0.75 4.52 4.39 1xsoA1 MET 56 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 1xsoA1 MET 56 HB3 0.02 0.01 0.02 -0.04 2.03 2.03 1xsoA1 MET 56 HG2 0.02 -0.00 0.02 -0.04 2.63 2.62 1xsoA1 MET 56 HG3 0.03 0.01 0.05 -0.04 2.56 2.61 1xsoA1 MET 56 HE3 0.04 -0.02 -0.03 -0.04 2.10 2.05 1xsoA1 SER 57 H 0.01 0.29 -0.39 -0.55 8.46 7.82 1xsoA1 SER 57 HA 0.03 0.06 0.30 -0.75 4.49 4.12 1xsoA1 SER 57 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 1xsoA1 SER 57 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.83 1xsoA1 ALA 58 H 0.04 0.31 -0.64 -0.55 8.40 7.57 1xsoA1 ALA 58 HA 0.15 0.05 0.41 -0.75 4.34 4.20 1xsoA1 ALA 58 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1xsoA1 GLY 59 H 0.16 0.25 -0.30 -0.55 8.43 7.99 1xsoA1 GLY 59 HA2 0.19 -0.00 0.31 -0.51 4.01 4.00 1xsoA1 GLY 59 HA3 0.26 0.01 0.49 -0.51 4.01 4.26 1xsoA1 SER 60 H 0.03 0.07 0.15 -0.55 8.46 8.17 1xsoA1 SER 60 HA -0.01 0.13 0.47 -0.75 4.49 4.33 1xsoA1 SER 60 HB2 -0.09 0.00 0.12 -0.04 3.95 3.94 1xsoA1 SER 60 HB3 -0.17 0.00 0.19 -0.04 3.93 3.91 1xsoA1 HIS 61 H -0.32 0.11 0.14 -0.55 8.41 7.79 1xsoA1 HIS 61 HA -0.40 0.17 0.68 -0.75 4.63 4.32 1xsoA1 HIS 61 HB2 -0.55 -0.01 0.08 -0.04 3.26 2.74 1xsoA1 HIS 61 HB3 -0.27 0.01 -0.09 -0.04 3.20 2.81 1xsoA1 HIS 61 HD2 -1.33 0.04 -0.23 -0.04 6.97 5.39 1xsoA1 HIS 61 HE1 -0.69 -0.03 -0.03 -0.04 7.75 6.96 1xsoA1 PHE 62 H 0.04 0.62 0.29 -0.55 8.34 8.74 1xsoA1 PHE 62 HA -0.17 0.03 0.40 -0.75 4.62 4.13 1xsoA1 PHE 62 HB2 -0.11 0.10 -0.22 -0.04 3.15 2.87 1xsoA1 PHE 62 HB3 -0.10 -0.06 0.11 -0.04 3.06 2.96 1xsoA1 PHE 62 HD2 -0.11 -0.07 -0.07 -0.04 7.28 7.00 1xsoA1 PHE 62 HE2 -0.07 0.07 -0.12 -0.04 7.38 7.22 1xsoA1 PHE 62 HZ -0.05 0.20 -0.05 -0.04 7.32 7.38 1xsoA1 ASN 63 H -0.23 0.19 0.14 -0.55 8.53 8.09 1xsoA1 ASN 63 HA -0.26 -0.05 0.86 -0.75 4.76 4.55 1xsoA1 ASN 63 HB2 -0.46 0.09 -0.23 -0.04 2.88 2.24 1xsoA1 ASN 63 HB3 -0.20 0.06 0.18 -0.04 2.79 2.78 1xsoA1 ASN 63 HD21 0.07 0.20 0.07 -0.04 7.03 7.33 1xsoA1 ASN 63 HD22 -0.07 0.00 0.06 -0.04 7.74 7.69 1xsoA1 PRO 64 HA -0.16 0.13 0.44 -0.51 4.44 4.34 1xsoA1 PRO 64 HB2 -0.16 0.05 0.01 -0.04 2.28 2.14 1xsoA1 PRO 64 HB3 -0.23 0.08 0.09 -0.04 2.02 1.92 1xsoA1 PRO 64 HG2 -0.36 0.03 -0.02 -0.04 2.03 1.64 1xsoA1 PRO 64 HG3 -0.78 0.18 0.00 -0.04 2.03 1.39 1xsoA1 PRO 64 HD2 -0.71 0.02 -0.00 -0.04 3.68 2.95 1xsoA1 PRO 64 HD3 -1.93 0.09 -0.08 -0.04 3.65 1.69 1xsoA1 GLU 65 H -0.17 0.01 -0.27 -0.55 8.60 7.63 1xsoA1 GLU 65 HA -0.07 0.28 0.98 -0.75 4.29 4.73 1xsoA1 GLU 65 HB2 -0.07 0.00 0.04 -0.04 2.09 2.02 1xsoA1 GLU 65 HB3 -0.05 0.03 0.13 -0.04 1.99 2.06 1xsoA1 GLU 65 HG2 -0.06 0.06 -0.11 -0.04 2.34 2.18 1xsoA1 GLU 65 HG3 -0.11 -0.09 -0.12 -0.04 2.34 1.98 1xsoA1 ASN 66 H -0.07 0.26 -0.28 -0.55 8.53 7.90 1xsoA1 ASN 66 HA -0.02 0.05 0.31 -0.75 4.76 4.35 1xsoA1 ASN 66 HB2 -0.03 0.11 -0.40 -0.04 2.88 2.52 1xsoA1 ASN 66 HB3 -0.02 -0.05 0.13 -0.04 2.79 2.82 1xsoA1 ASN 66 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1xsoA1 ASN 66 HD22 -0.04 0.08 -0.21 -0.04 7.74 7.53 1xsoA1 LYS 67 H 0.05 0.01 -0.05 -0.55 8.42 7.88 1xsoA1 LYS 67 HA -0.01 0.20 0.89 -0.75 4.32 4.65 1xsoA1 LYS 67 HB2 -0.02 0.14 -0.24 -0.04 1.87 1.71 1xsoA1 LYS 67 HB3 -0.05 -0.14 0.06 -0.04 1.79 1.62 1xsoA1 LYS 67 HG2 -0.02 0.07 -0.64 -0.04 1.46 0.83 1xsoA1 LYS 67 HG3 -0.03 0.07 -0.07 -0.04 1.46 1.39 1xsoA1 LYS 67 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 1xsoA1 LYS 67 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.55 1xsoA1 LYS 67 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1xsoA1 LYS 67 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 1xsoA1 ASN 68 H -0.05 0.08 0.04 -0.55 8.53 8.05 1xsoA1 ASN 68 HA -0.01 0.17 0.73 -0.75 4.76 4.90 1xsoA1 ASN 68 HB2 -0.07 0.01 -0.01 -0.04 2.88 2.76 1xsoA1 ASN 68 HB3 -0.05 0.03 0.18 -0.04 2.79 2.91 1xsoA1 ASN 68 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 1xsoA1 ASN 68 HD22 0.02 0.09 0.01 -0.04 7.74 7.81 1xsoA1 HIS 69 H -0.12 0.57 0.15 -0.55 8.41 8.47 1xsoA1 HIS 69 HA -0.84 -0.09 0.45 -0.75 4.63 3.39 1xsoA1 HIS 69 HB2 -0.11 0.15 -0.33 -0.04 3.26 2.93 1xsoA1 HIS 69 HB3 -0.12 -0.07 -0.19 -0.04 3.20 2.78 1xsoA1 HIS 69 HD2 -0.05 -0.08 -0.29 -0.04 6.97 6.51 1xsoA1 HIS 69 HE1 -0.29 0.03 -0.11 -0.04 7.75 7.32 1xsoA1 GLY 70 H -0.73 0.10 0.19 -0.55 8.43 7.44 1xsoA1 GLY 70 HA2 -0.18 0.21 0.44 -0.51 4.01 3.97 1xsoA1 GLY 70 HA3 -0.20 0.32 0.41 -0.51 4.01 4.02 1xsoA1 ALA 71 H -0.10 0.18 0.16 -0.55 8.40 8.10 1xsoA1 ALA 71 HA -0.06 0.09 0.65 -0.75 4.34 4.26 1xsoA1 ALA 71 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1xsoA1 PRO 72 HA -0.02 0.25 0.37 -0.51 4.44 4.53 1xsoA1 PRO 72 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1xsoA1 PRO 72 HB3 0.03 0.13 0.15 -0.04 2.02 2.30 1xsoA1 PRO 72 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1xsoA1 PRO 72 HG3 0.05 0.07 -0.31 -0.04 2.03 1.80 1xsoA1 PRO 72 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1xsoA1 PRO 72 HD3 0.01 0.05 0.09 -0.04 3.65 3.77 1xsoA1 GLY 73 H -0.01 0.01 -0.23 -0.55 8.43 7.65 1xsoA1 GLY 73 HA2 -0.00 0.13 0.57 -0.51 4.01 4.20 1xsoA1 GLY 73 HA3 -0.01 -0.05 0.26 -0.51 4.01 3.70 1xsoA1 ASP 74 H -0.04 0.43 -0.40 -0.55 8.40 7.85 1xsoA1 ASP 74 HA -0.03 0.05 0.56 -0.75 4.63 4.45 1xsoA1 ASP 74 HB2 -0.07 0.21 -0.15 -0.04 2.71 2.66 1xsoA1 ASP 74 HB3 -0.05 -0.12 -0.09 -0.04 2.70 2.39 1xsoA1 THR 75 H -0.03 0.06 0.11 -0.55 8.28 7.87 1xsoA1 THR 75 HA -0.03 0.15 0.48 -0.75 4.39 4.23 1xsoA1 THR 75 HB -0.02 -0.07 0.16 -0.04 4.32 4.35 1xsoA1 THR 75 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 1xsoA1 ASP 76 H -0.05 -0.00 -0.08 -0.55 8.40 7.73 1xsoA1 ASP 76 HA -0.06 0.14 0.54 -0.75 4.63 4.50 1xsoA1 ASP 76 HB2 -0.04 -0.05 0.08 -0.04 2.71 2.66 1xsoA1 ASP 76 HB3 -0.06 -0.01 0.17 -0.04 2.70 2.76 1xsoA1 ARG 77 H -0.08 0.46 0.13 -0.55 8.46 8.41 1xsoA1 ARG 77 HA -0.26 0.06 0.41 -0.75 4.34 3.79 1xsoA1 ARG 77 HB2 -0.16 -0.05 -0.12 -0.04 1.90 1.53 1xsoA1 ARG 77 HB3 -0.13 0.01 -0.32 -0.04 1.80 1.32 1xsoA1 ARG 77 HG2 -0.06 0.12 -0.36 -0.04 1.67 1.33 1xsoA1 ARG 77 HG3 -0.06 -0.09 -0.43 -0.04 1.67 1.05 1xsoA1 ARG 77 HD2 -0.06 0.02 -0.11 -0.04 3.22 3.04 1xsoA1 ARG 77 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 1xsoA1 HIS 78 H -0.28 -0.03 0.07 -0.55 8.41 7.63 1xsoA1 HIS 78 HA -0.10 0.07 0.64 -0.75 4.63 4.49 1xsoA1 HIS 78 HB2 -0.07 -0.11 -0.02 -0.04 3.26 3.02 1xsoA1 HIS 78 HB3 -0.06 0.21 -0.01 -0.04 3.20 3.30 1xsoA1 HIS 78 HD2 0.49 -0.05 -0.06 -0.04 6.97 7.31 1xsoA1 HIS 78 HE1 -0.00 0.09 0.03 -0.04 7.75 7.82 1xsoA1 VAL 79 H -0.10 0.08 0.20 -0.55 8.24 7.87 1xsoA1 VAL 79 HA -0.03 0.09 0.37 -0.75 4.13 3.80 1xsoA1 VAL 79 HB -0.38 0.01 0.00 -0.04 2.12 1.72 1xsoA1 VAL 79 HG13 0.07 0.01 -0.28 -0.04 0.97 0.73 1xsoA1 VAL 79 HG23 -0.16 -0.01 0.00 -0.04 0.95 0.74 1xsoA1 GLY 80 H -0.01 0.40 -0.14 -0.55 8.43 8.14 1xsoA1 GLY 80 HA2 0.05 0.09 0.47 -0.51 4.01 4.12 1xsoA1 GLY 80 HA3 -0.01 0.13 0.47 -0.51 4.01 4.09 1xsoA1 ASP 81 H -0.02 0.57 -0.63 -0.55 8.40 7.78 1xsoA1 ASP 81 HA -0.06 -0.00 0.63 -0.75 4.63 4.45 1xsoA1 ASP 81 HB2 -0.12 0.24 0.11 -0.04 2.71 2.89 1xsoA1 ASP 81 HB3 -0.20 0.09 0.05 -0.04 2.70 2.59 1xsoA1 LEU 82 H 0.16 0.39 0.39 -0.55 8.37 8.77 1xsoA1 LEU 82 HA 0.10 0.16 0.89 -0.75 4.35 4.75 1xsoA1 LEU 82 HB2 0.25 0.20 0.04 -0.04 1.64 2.09 1xsoA1 LEU 82 HB3 0.25 -0.07 0.11 -0.04 1.64 1.89 1xsoA1 LEU 82 HG 0.10 0.03 -0.26 -0.04 1.64 1.47 1xsoA1 LEU 82 HD13 0.26 -0.02 -0.17 -0.04 0.93 0.97 1xsoA1 LEU 82 HD23 0.13 0.02 -0.15 -0.04 0.89 0.84 1xsoA1 GLY 83 H 0.16 0.01 -0.05 -0.55 8.43 8.01 1xsoA1 GLY 83 HA2 0.10 -0.06 0.32 -0.51 4.01 3.87 1xsoA1 GLY 83 HA3 0.07 0.08 0.47 -0.51 4.01 4.12 1xsoA1 ASN 84 H 0.03 0.16 0.24 -0.55 8.53 8.42 1xsoA1 ASN 84 HA 0.03 0.24 0.97 -0.75 4.76 5.25 1xsoA1 ASN 84 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 1xsoA1 ASN 84 HB3 0.01 0.05 -0.06 -0.04 2.79 2.75 1xsoA1 ASN 84 HD21 0.04 0.42 0.05 -0.04 7.03 7.50 1xsoA1 ASN 84 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1xsoA1 VAL 85 H -0.04 0.72 0.30 -0.55 8.24 8.67 1xsoA1 VAL 85 HA -0.16 0.17 0.81 -0.75 4.13 4.20 1xsoA1 VAL 85 HB -0.31 -0.02 -0.06 -0.04 2.12 1.69 1xsoA1 VAL 85 HG13 -1.14 0.01 -0.18 -0.04 0.97 -0.38 1xsoA1 VAL 85 HG23 -0.15 0.04 -0.13 -0.04 0.95 0.68 1xsoA1 THR 86 H -0.01 0.20 0.10 -0.55 8.28 8.01 1xsoA1 THR 86 HA 0.05 0.26 0.84 -0.75 4.39 4.79 1xsoA1 THR 86 HB 0.02 0.01 0.11 -0.04 4.32 4.41 1xsoA1 THR 86 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.01 1xsoA1 ALA 87 H 0.11 0.68 0.26 -0.55 8.40 8.90 1xsoA1 ALA 87 HA 0.04 0.30 0.70 -0.75 4.34 4.63 1xsoA1 ALA 87 HB3 0.07 0.02 -0.30 -0.04 1.41 1.16 1xsoA1 GLU 88 H 0.03 0.79 0.28 -0.55 8.60 9.15 1xsoA1 GLU 88 HA 0.03 0.05 0.71 -0.75 4.29 4.32 1xsoA1 GLU 88 HB2 0.02 0.04 -0.09 -0.04 2.09 2.02 1xsoA1 GLU 88 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 1xsoA1 GLU 88 HG2 0.01 0.01 -0.06 -0.04 2.34 2.27 1xsoA1 GLU 88 HG3 0.01 -0.07 0.14 -0.04 2.34 2.38 1xsoA1 GLY 90 H 0.02 0.15 0.15 -0.55 8.43 8.20 1xsoA1 GLY 90 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1xsoA1 GLY 90 HA3 0.01 0.11 0.44 -0.51 4.01 4.06 1xsoA1 GLY 91 H 0.02 0.02 -0.35 -0.55 8.43 7.57 1xsoA1 GLY 91 HA2 0.01 0.36 0.25 -0.51 4.01 4.12 1xsoA1 GLY 91 HA3 0.00 0.07 0.52 -0.51 4.01 4.09 1xsoA1 VAL 92 H 0.01 0.37 -0.32 -0.55 8.24 7.75 1xsoA1 VAL 92 HA -0.00 0.28 1.16 -0.75 4.13 4.81 1xsoA1 VAL 92 HB 0.00 0.05 0.06 -0.04 2.12 2.18 1xsoA1 VAL 92 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.71 1xsoA1 VAL 92 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 1xsoA1 ALA 93 H 0.01 0.68 0.32 -0.55 8.40 8.87 1xsoA1 ALA 93 HA 0.05 0.31 1.01 -0.75 4.34 4.96 1xsoA1 ALA 93 HB3 0.05 -0.03 -0.14 -0.04 1.41 1.24 1xsoA1 GLN 94 H 0.06 0.29 0.16 -0.55 8.47 8.44 1xsoA1 GLN 94 HA -0.09 0.30 1.05 -0.75 4.36 4.87 1xsoA1 GLN 94 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.21 1xsoA1 GLN 94 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 1xsoA1 GLN 94 HG2 -0.09 0.07 0.09 -0.04 2.40 2.44 1xsoA1 GLN 94 HG3 -0.04 -0.05 -0.07 -0.04 2.39 2.19 1xsoA1 GLN 94 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1xsoA1 GLN 94 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.60 1xsoA1 PHE 95 H -0.46 0.63 0.35 -0.55 8.34 8.32 1xsoA1 PHE 95 HA -0.06 0.15 0.98 -0.75 4.62 4.94 1xsoA1 PHE 95 HB2 -0.09 0.04 0.01 -0.04 3.15 3.07 1xsoA1 PHE 95 HB3 -0.09 -0.02 -0.21 -0.04 3.06 2.70 1xsoA1 PHE 95 HD2 -0.16 -0.00 -0.38 -0.04 7.28 6.69 1xsoA1 PHE 95 HE2 -0.37 0.01 -0.27 -0.04 7.38 6.70 1xsoA1 PHE 95 HZ -0.69 -0.00 -0.24 -0.04 7.32 6.35 1xsoA1 LYS 96 H 0.10 0.25 0.22 -0.55 8.42 8.44 1xsoA1 LYS 96 HA -0.04 0.36 0.99 -0.75 4.32 4.88 1xsoA1 LYS 96 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.76 1xsoA1 LYS 96 HB3 0.01 -0.04 0.15 -0.04 1.79 1.86 1xsoA1 LYS 96 HG2 -0.03 0.08 0.06 -0.04 1.46 1.53 1xsoA1 LYS 96 HG3 -0.03 -0.05 -0.01 -0.04 1.46 1.33 1xsoA1 LYS 96 HD2 0.01 -0.06 -0.14 -0.04 1.69 1.46 1xsoA1 LYS 96 HD3 0.02 0.07 -0.45 -0.04 1.68 1.28 1xsoA1 LYS 96 HE2 0.02 -0.03 -0.15 -0.04 2.99 2.79 1xsoA1 LYS 96 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.89 1xsoA1 ILE 97 H 0.08 0.73 0.40 -0.55 8.25 8.91 1xsoA1 ILE 97 HA 0.07 0.11 0.85 -0.75 4.18 4.46 1xsoA1 ILE 97 HB 0.15 -0.02 0.06 -0.04 1.89 2.04 1xsoA1 ILE 97 HG12 0.07 0.04 -0.03 -0.04 1.49 1.54 1xsoA1 ILE 97 HG13 0.18 -0.14 -0.49 -0.04 1.21 0.71 1xsoA1 ILE 97 HG23 0.11 0.01 -0.17 -0.04 0.93 0.83 1xsoA1 ILE 97 HD13 0.06 0.02 -0.11 -0.04 0.88 0.81 1xsoA1 THR 98 H 0.06 0.23 0.21 -0.55 8.28 8.23 1xsoA1 THR 98 HA 0.07 0.35 0.95 -0.75 4.39 5.00 1xsoA1 THR 98 HB 0.04 -0.04 0.13 -0.04 4.32 4.40 1xsoA1 THR 98 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.05 1xsoA1 ASP 99 H 0.08 0.69 0.30 -0.55 8.40 8.92 1xsoA1 ASP 99 HA 0.05 0.13 0.77 -0.75 4.63 4.83 1xsoA1 ASP 99 HB2 0.10 0.05 -0.14 -0.04 2.71 2.67 1xsoA1 ASP 99 HB3 0.11 0.02 0.04 -0.04 2.70 2.83 1xsoA1 SER 100 H 0.04 0.19 0.16 -0.55 8.46 8.30 1xsoA1 SER 100 HA 0.04 0.23 0.88 -0.75 4.49 4.89 1xsoA1 SER 100 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 1xsoA1 SER 100 HB3 0.03 0.00 -0.00 -0.04 3.93 3.91 1xsoA1 LEU 101 H 0.04 -0.05 0.01 -0.55 8.37 7.82 1xsoA1 LEU 101 HA 0.01 0.21 0.90 -0.75 4.35 4.71 1xsoA1 LEU 101 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 1xsoA1 LEU 101 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 1xsoA1 LEU 101 HG -0.00 -0.03 -0.05 -0.04 1.64 1.51 1xsoA1 LEU 101 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 1xsoA1 LEU 101 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1xsoA1 ILE 102 H 0.06 -0.05 0.00 -0.55 8.25 7.71 1xsoA1 ILE 102 HA 0.09 0.15 0.52 -0.75 4.18 4.19 1xsoA1 ILE 102 HB 0.06 0.01 -0.05 -0.04 1.89 1.88 1xsoA1 ILE 102 HG12 0.10 -0.12 -0.05 -0.04 1.49 1.38 1xsoA1 ILE 102 HG13 0.10 0.04 -0.29 -0.04 1.21 1.02 1xsoA1 ILE 102 HG23 0.10 0.01 -0.05 -0.04 0.93 0.95 1xsoA1 ILE 102 HD13 0.21 0.00 -0.17 -0.04 0.88 0.88 1xsoA1 SER 103 H 0.05 0.40 0.13 -0.55 8.46 8.50 1xsoA1 SER 103 HA 0.04 0.22 0.59 -0.75 4.49 4.59 1xsoA1 SER 103 HB2 0.04 0.13 -0.33 -0.04 3.95 3.75 1xsoA1 SER 103 HB3 0.04 -0.03 -0.41 -0.04 3.93 3.49 1xsoA1 LEU 104 H 0.03 0.25 0.03 -0.55 8.37 8.13 1xsoA1 LEU 104 HA -0.07 0.04 0.83 -0.75 4.35 4.39 1xsoA1 LEU 104 HB2 0.04 0.10 -0.06 -0.04 1.64 1.69 1xsoA1 LEU 104 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.61 1xsoA1 LEU 104 HG 0.04 -0.01 -0.34 -0.04 1.64 1.29 1xsoA1 LEU 104 HD13 0.09 0.02 -0.36 -0.04 0.93 0.64 1xsoA1 LEU 104 HD23 -0.16 0.02 -0.28 -0.04 0.89 0.43 1xsoA1 LYS 105 H 0.02 0.21 -0.06 -0.55 8.42 8.04 1xsoA1 LYS 105 HA 0.04 0.15 0.58 -0.75 4.32 4.33 1xsoA1 LYS 105 HB2 0.04 -0.06 0.10 -0.04 1.87 1.91 1xsoA1 LYS 105 HB3 0.06 0.13 -0.10 -0.04 1.79 1.83 1xsoA1 LYS 105 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.34 1xsoA1 LYS 105 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.30 1xsoA1 LYS 105 HD2 0.05 -0.02 -0.16 -0.04 1.69 1.52 1xsoA1 LYS 105 HD3 0.04 0.13 -0.09 -0.04 1.68 1.71 1xsoA1 LYS 105 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.88 1xsoA1 LYS 105 HE3 0.05 0.04 -0.07 -0.04 2.99 2.97 1xsoA1 GLY 106 H 0.03 0.12 0.09 -0.55 8.43 8.13 1xsoA1 GLY 106 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 1xsoA1 GLY 106 HA3 0.03 0.12 0.42 -0.51 4.01 4.07 1xsoA1 PRO 107 HA 0.06 0.11 0.39 -0.51 4.44 4.49 1xsoA1 PRO 107 HB2 0.02 0.06 -0.00 -0.04 2.28 2.32 1xsoA1 PRO 107 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1xsoA1 PRO 107 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1xsoA1 PRO 107 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 1xsoA1 PRO 107 HD2 0.02 0.14 0.20 -0.04 3.68 4.01 1xsoA1 PRO 107 HD3 0.02 0.08 0.20 -0.04 3.65 3.91 1xsoA1 ASN 108 H 0.06 0.13 -0.31 -0.55 8.53 7.87 1xsoA1 ASN 108 HA 0.21 0.16 0.71 -0.75 4.76 5.09 1xsoA1 ASN 108 HB2 0.05 0.03 0.01 -0.04 2.88 2.92 1xsoA1 ASN 108 HB3 0.08 0.04 0.15 -0.04 2.79 3.01 1xsoA1 ASN 108 HD21 -0.04 -0.08 -0.02 -0.04 7.03 6.85 1xsoA1 ASN 108 HD22 -0.01 0.32 0.06 -0.04 7.74 8.08 1xsoA1 SER 109 H 0.08 0.39 -0.65 -0.55 8.46 7.73 1xsoA1 SER 109 HA -0.00 0.10 0.07 -0.75 4.49 3.91 1xsoA1 SER 109 HB2 0.01 -0.13 -0.45 -0.04 3.95 3.34 1xsoA1 SER 109 HB3 -0.02 0.08 -0.13 -0.04 3.93 3.82 1xsoA1 ILE 110 H -0.13 0.41 0.26 -0.55 8.25 8.25 1xsoA1 ILE 110 HA -0.40 0.22 0.66 -0.75 4.18 3.91 1xsoA1 ILE 110 HB -0.27 -0.07 0.04 -0.04 1.89 1.55 1xsoA1 ILE 110 HG12 -0.21 0.21 0.00 -0.04 1.49 1.45 1xsoA1 ILE 110 HG13 -0.43 -0.04 -0.28 -0.04 1.21 0.42 1xsoA1 ILE 110 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.82 1xsoA1 ILE 110 HD13 -0.49 -0.02 -0.17 -0.04 0.88 0.15 1xsoA1 ILE 111 H -0.20 0.03 -0.16 -0.55 8.25 7.37 1xsoA1 ILE 111 HA -0.29 0.05 0.41 -0.75 4.18 3.60 1xsoA1 ILE 111 HB -0.20 -0.00 0.01 -0.04 1.89 1.66 1xsoA1 ILE 111 HG12 -0.23 -0.10 0.02 -0.04 1.49 1.15 1xsoA1 ILE 111 HG13 -0.37 0.09 0.01 -0.04 1.21 0.90 1xsoA1 ILE 111 HG23 -0.46 0.00 -0.08 -0.04 0.93 0.34 1xsoA1 ILE 111 HD13 -0.47 -0.01 -0.16 -0.04 0.88 0.19 1xsoA1 GLY 112 H -0.18 0.69 0.38 -0.55 8.43 8.77 1xsoA1 GLY 112 HA2 -0.09 -0.02 0.37 -0.51 4.01 3.77 1xsoA1 GLY 112 HA3 -0.09 0.05 0.59 -0.51 4.01 4.05 1xsoA1 ARG 113 H -0.19 0.33 -0.14 -0.55 8.46 7.91 1xsoA1 ARG 113 HA -0.11 0.11 0.48 -0.75 4.34 4.06 1xsoA1 ARG 113 HB2 -0.30 -0.01 0.00 -0.04 1.90 1.55 1xsoA1 ARG 113 HB3 -0.25 0.20 0.06 -0.04 1.80 1.76 1xsoA1 ARG 113 HG2 -0.27 0.06 -0.29 -0.04 1.67 1.13 1xsoA1 ARG 113 HG3 -0.34 0.03 -0.46 -0.04 1.67 0.86 1xsoA1 ARG 113 HD2 -1.20 -0.08 -0.06 -0.04 3.22 1.83 1xsoA1 ARG 113 HD3 -0.82 -0.01 0.01 -0.04 3.22 2.36 1xsoA1 THR 114 H -0.06 0.54 0.06 -0.55 8.28 8.27 1xsoA1 THR 114 HA -0.04 0.26 1.08 -0.75 4.39 4.93 1xsoA1 THR 114 HB 0.02 -0.00 0.07 -0.04 4.32 4.36 1xsoA1 THR 114 HG23 -0.04 -0.03 -0.26 -0.04 1.22 0.84 1xsoA1 ALA 115 H -0.01 0.46 0.28 -0.55 8.40 8.57 1xsoA1 ALA 115 HA -0.13 0.23 0.89 -0.75 4.34 4.58 1xsoA1 ALA 115 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 1xsoA1 VAL 116 H -0.23 0.69 0.36 -0.55 8.24 8.51 1xsoA1 VAL 116 HA -0.12 0.26 1.08 -0.75 4.13 4.59 1xsoA1 VAL 116 HB -0.22 -0.04 0.02 -0.04 2.12 1.83 1xsoA1 VAL 116 HG13 -0.61 -0.01 -0.26 -0.04 0.97 0.05 1xsoA1 VAL 116 HG23 -0.40 0.01 -0.24 -0.04 0.95 0.29 1xsoA1 VAL 117 H -0.05 0.50 0.23 -0.55 8.24 8.37 1xsoA1 VAL 117 HA 0.11 0.34 1.05 -0.75 4.13 4.87 1xsoA1 VAL 117 HB 0.22 -0.03 -0.07 -0.04 2.12 2.20 1xsoA1 VAL 117 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 1xsoA1 VAL 117 HG23 0.03 0.04 -0.14 -0.04 0.95 0.85 1xsoA1 HIS 118 H 0.16 0.68 0.20 -0.55 8.41 8.91 1xsoA1 HIS 118 HA 0.05 0.14 0.89 -0.75 4.63 4.95 1xsoA1 HIS 118 HB2 0.01 -0.07 0.14 -0.04 3.26 3.31 1xsoA1 HIS 118 HB3 0.06 0.20 0.06 -0.04 3.20 3.48 1xsoA1 HIS 118 HD2 -0.37 0.01 -0.32 -0.04 6.97 6.24 1xsoA1 HIS 118 HE1 0.20 -0.03 -0.17 -0.04 7.75 7.70 1xsoA1 GLU 119 H 0.20 0.52 0.16 -0.55 8.60 8.93 1xsoA1 GLU 119 HA 0.18 0.00 0.40 -0.75 4.29 4.13 1xsoA1 GLU 119 HB2 0.09 -0.08 0.06 -0.04 2.09 2.12 1xsoA1 GLU 119 HB3 0.11 -0.02 0.22 -0.04 1.99 2.25 1xsoA1 GLU 119 HG2 0.06 0.08 -0.27 -0.04 2.34 2.17 1xsoA1 GLU 119 HG3 0.07 -0.00 0.00 -0.04 2.34 2.37 1xsoA1 LYS 120 H 0.10 0.50 0.04 -0.55 8.42 8.51 1xsoA1 LYS 120 HA -0.08 0.21 0.88 -0.75 4.32 4.58 1xsoA1 LYS 120 HB2 0.00 0.05 -0.06 -0.04 1.87 1.82 1xsoA1 LYS 120 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 1xsoA1 LYS 120 HG2 0.01 0.05 -0.18 -0.04 1.46 1.30 1xsoA1 LYS 120 HG3 0.03 -0.13 -0.17 -0.04 1.46 1.15 1xsoA1 LYS 120 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 1xsoA1 LYS 120 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 1xsoA1 LYS 120 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1xsoA1 LYS 120 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1xsoA1 ALA 121 H -0.07 0.09 0.12 -0.55 8.40 7.98 1xsoA1 ALA 121 HA -0.03 -0.03 0.29 -0.75 4.34 3.81 1xsoA1 ALA 121 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 1xsoA1 ASP 122 H 0.05 0.10 0.01 -0.55 8.40 8.02 1xsoA1 ASP 122 HA 0.07 0.19 0.61 -0.75 4.63 4.75 1xsoA1 ASP 122 HB2 0.19 0.04 0.10 -0.04 2.71 3.00 1xsoA1 ASP 122 HB3 0.14 -0.01 0.05 -0.04 2.70 2.84 1xsoA1 ASP 123 H 0.05 0.68 0.25 -0.55 8.40 8.82 1xsoA1 ASP 123 HA 0.03 0.21 0.54 -0.75 4.63 4.66 1xsoA1 ASP 123 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 1xsoA1 ASP 123 HB3 0.01 0.17 0.03 -0.04 2.70 2.87 1xsoA1 LEU 124 H 0.16 0.09 -0.37 -0.55 8.37 7.70 1xsoA1 LEU 124 HA 0.07 0.11 -0.02 -0.75 4.35 3.76 1xsoA1 LEU 124 HB2 0.02 0.18 -0.23 -0.04 1.64 1.57 1xsoA1 LEU 124 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.60 1xsoA1 LEU 124 HG 0.05 0.15 -0.34 -0.04 1.64 1.45 1xsoA1 LEU 124 HD13 0.02 0.00 -0.05 -0.04 0.93 0.85 1xsoA1 LEU 124 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.83 1xsoA1 GLY 125 H 0.14 -0.08 -0.41 -0.55 8.43 7.53 1xsoA1 GLY 125 HA2 0.09 0.02 0.07 -0.51 4.01 3.68 1xsoA1 GLY 125 HA3 0.03 0.35 0.57 -0.51 4.01 4.45 1xsoA1 LYS 126 H 0.03 0.44 -0.35 -0.55 8.42 7.98 1xsoA1 LYS 126 HA 0.00 0.20 0.82 -0.75 4.32 4.59 1xsoA1 LYS 126 HB2 0.01 0.19 0.03 -0.04 1.87 2.06 1xsoA1 LYS 126 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1xsoA1 LYS 126 HG2 -0.00 0.09 -0.33 -0.04 1.46 1.18 1xsoA1 LYS 126 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1xsoA1 LYS 126 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 1xsoA1 LYS 126 HD3 -0.00 0.13 -0.18 -0.04 1.68 1.59 1xsoA1 LYS 126 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1xsoA1 LYS 126 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1xsoA1 GLY 127 H 0.01 -0.01 -0.25 -0.55 8.43 7.64 1xsoA1 GLY 127 HA2 0.00 0.21 0.48 -0.51 4.01 4.19 1xsoA1 GLY 127 HA3 0.00 -0.08 0.25 -0.51 4.01 3.67 1xsoA1 GLY 128 H -0.00 0.10 -0.29 -0.55 8.43 7.68 1xsoA1 GLY 128 HA2 -0.00 0.05 0.23 -0.51 4.01 3.77 1xsoA1 GLY 128 HA3 -0.00 0.17 0.45 -0.51 4.01 4.12 1xsoA1 ASN 129 H -0.01 0.05 -0.09 -0.55 8.53 7.94 1xsoA1 ASN 129 HA -0.01 0.25 0.57 -0.75 4.76 4.83 1xsoA1 ASN 129 HB2 -0.01 -0.12 0.13 -0.04 2.88 2.85 1xsoA1 ASN 129 HB3 -0.01 0.26 -0.05 -0.04 2.79 2.95 1xsoA1 ASN 129 HD21 -0.01 0.01 -0.12 -0.04 7.03 6.87 1xsoA1 ASN 129 HD22 -0.01 0.15 -0.16 -0.04 7.74 7.69 1xsoA1 ASP 130 H -0.01 0.25 0.13 -0.55 8.40 8.22 1xsoA1 ASP 130 HA -0.01 0.15 0.40 -0.75 4.63 4.41 1xsoA1 ASP 130 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 1xsoA1 ASP 130 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1xsoA1 GLU 131 H -0.02 0.12 -0.15 -0.55 8.60 8.01 1xsoA1 GLU 131 HA -0.04 0.14 0.42 -0.75 4.29 4.05 1xsoA1 GLU 131 HB2 -0.03 0.09 0.07 -0.04 2.09 2.18 1xsoA1 GLU 131 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 1xsoA1 GLU 131 HG2 -0.03 0.09 -0.03 -0.04 2.34 2.33 1xsoA1 GLU 131 HG3 -0.06 -0.21 -0.09 -0.04 2.34 1.93 1xsoA1 SER 132 H -0.02 0.20 -0.41 -0.55 8.46 7.68 1xsoA1 SER 132 HA -0.05 -0.13 0.38 -0.75 4.49 3.94 1xsoA1 SER 132 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.92 1xsoA1 SER 132 HB3 -0.00 0.30 0.03 -0.04 3.93 4.22 1xsoA1 LEU 133 H -0.01 0.36 -0.30 -0.55 8.37 7.87 1xsoA1 LEU 133 HA 0.03 0.20 0.54 -0.75 4.35 4.36 1xsoA1 LEU 133 HB2 -0.00 0.10 0.10 -0.04 1.64 1.81 1xsoA1 LEU 133 HB3 -0.00 -0.02 0.21 -0.04 1.64 1.78 1xsoA1 LEU 133 HG -0.00 -0.07 0.03 -0.04 1.64 1.55 1xsoA1 LEU 133 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1xsoA1 LEU 133 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1xsoA1 LYS 134 H -0.06 0.23 -0.43 -0.55 8.42 7.60 1xsoA1 LYS 134 HA 0.08 0.23 0.97 -0.75 4.32 4.84 1xsoA1 LYS 134 HB2 -0.07 -0.03 0.17 -0.04 1.87 1.90 1xsoA1 LYS 134 HB3 -0.08 -0.00 0.02 -0.04 1.79 1.69 1xsoA1 LYS 134 HG2 -0.02 0.08 -0.12 -0.04 1.46 1.36 1xsoA1 LYS 134 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.32 1xsoA1 LYS 134 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1xsoA1 LYS 134 HD3 0.03 0.12 -0.05 -0.04 1.68 1.74 1xsoA1 LYS 134 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1xsoA1 LYS 134 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1xsoA1 THR 135 H -0.22 0.39 0.24 -0.55 8.28 8.14 1xsoA1 THR 135 HA -0.58 0.31 0.97 -0.75 4.39 4.34 1xsoA1 THR 135 HB -0.21 0.05 0.06 -0.04 4.32 4.18 1xsoA1 THR 135 HG23 -0.20 0.02 -0.16 -0.04 1.22 0.85 1xsoA1 GLY 136 H -0.38 0.32 0.17 -0.55 8.43 8.00 1xsoA1 GLY 136 HA2 -0.06 -0.02 0.38 -0.51 4.01 3.80 1xsoA1 GLY 136 HA3 -0.11 0.08 0.49 -0.51 4.01 3.96 1xsoA1 ASN 137 H -0.13 0.07 -0.35 -0.55 8.53 7.58 1xsoA1 ASN 137 HA -0.06 -0.02 0.18 -0.75 4.76 4.11 1xsoA1 ASN 137 HB2 -0.02 0.13 -0.11 -0.04 2.88 2.83 1xsoA1 ASN 137 HB3 -0.02 0.07 0.18 -0.04 2.79 2.98 1xsoA1 ASN 137 HD21 -0.02 -0.13 -0.16 -0.04 7.03 6.68 1xsoA1 ASN 137 HD22 -0.02 -0.00 -0.21 -0.04 7.74 7.47 1xsoA1 ALA 138 H -0.12 0.19 -0.38 -0.55 8.40 7.55 1xsoA1 ALA 138 HA -0.03 0.28 0.12 -0.75 4.34 3.95 1xsoA1 ALA 138 HB3 -0.23 0.00 -0.05 -0.04 1.41 1.09 1xsoA1 GLY 139 H -0.04 -0.07 -0.39 -0.55 8.43 7.38 1xsoA1 GLY 139 HA2 0.03 -0.02 0.20 -0.51 4.01 3.71 1xsoA1 GLY 139 HA3 0.05 0.04 0.32 -0.51 4.01 3.90 1xsoA1 GLY 140 H 0.08 0.08 0.16 -0.55 8.43 8.21 1xsoA1 GLY 140 HA2 0.09 0.06 0.29 -0.51 4.01 3.94 1xsoA1 GLY 140 HA3 0.07 0.04 0.32 -0.51 4.01 3.93 1xsoA1 ARG 141 H 0.03 0.14 0.09 -0.55 8.46 8.16 1xsoA1 ARG 141 HA -0.18 0.23 0.73 -0.75 4.34 4.35 1xsoA1 ARG 141 HB2 -0.06 -0.10 0.12 -0.04 1.90 1.82 1xsoA1 ARG 141 HB3 -0.17 0.07 -0.02 -0.04 1.80 1.64 1xsoA1 ARG 141 HG2 -0.22 0.09 -0.17 -0.04 1.67 1.33 1xsoA1 ARG 141 HG3 0.04 -0.09 -0.14 -0.04 1.67 1.44 1xsoA1 ARG 141 HD2 -0.04 -0.14 -0.26 -0.04 3.22 2.74 1xsoA1 ARG 141 HD3 -0.20 0.12 -0.12 -0.04 3.22 2.97 1xsoA1 LEU 142 H -0.04 0.56 0.24 -0.55 8.37 8.59 1xsoA1 LEU 142 HA -0.01 0.02 0.61 -0.75 4.35 4.22 1xsoA1 LEU 142 HB2 -0.02 0.13 -0.11 -0.04 1.64 1.61 1xsoA1 LEU 142 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.42 1xsoA1 LEU 142 HG 0.06 -0.03 -0.30 -0.04 1.64 1.33 1xsoA1 LEU 142 HD13 0.02 0.04 -0.20 -0.04 0.93 0.75 1xsoA1 LEU 142 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.76 1xsoA1 ALA 143 H -0.06 0.40 0.12 -0.55 8.40 8.32 1xsoA1 ALA 143 HA -0.02 0.16 0.25 -0.75 4.34 3.97 1xsoA1 ALA 143 HB3 -0.00 0.01 -0.32 -0.04 1.41 1.05 1xsoA1 CYS 144 H -0.01 0.68 0.39 -0.55 8.50 9.01 1xsoA1 CYS 144 HA -0.02 0.29 0.84 -0.75 4.58 4.94 1xsoA1 CYS 144 HB2 -0.06 0.08 0.05 -0.04 2.97 3.00 1xsoA1 CYS 144 HB3 -0.10 -0.01 -0.16 -0.04 2.97 2.65 1xsoA1 GLY 145 H -0.00 0.51 0.31 -0.55 8.43 8.70 1xsoA1 GLY 145 HA2 -0.00 0.05 0.58 -0.51 4.01 4.12 1xsoA1 GLY 145 HA3 0.02 0.22 0.33 -0.51 4.01 4.07 1xsoA1 VAL 146 H -0.01 0.13 0.18 -0.55 8.24 7.99 1xsoA1 VAL 146 HA -0.03 0.31 0.66 -0.75 4.13 4.31 1xsoA1 VAL 146 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 1xsoA1 VAL 146 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.82 1xsoA1 VAL 146 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1xsoA1 ILE 147 H -0.09 0.62 0.35 -0.55 8.25 8.58 1xsoA1 ILE 147 HA -0.04 0.22 0.67 -0.75 4.18 4.26 1xsoA1 ILE 147 HB -0.22 0.05 0.22 -0.04 1.89 1.89 1xsoA1 ILE 147 HG12 -0.03 -0.03 -0.18 -0.04 1.49 1.21 1xsoA1 ILE 147 HG13 -0.07 0.02 -0.02 -0.04 1.21 1.10 1xsoA1 ILE 147 HG23 -0.39 -0.03 -0.24 -0.04 0.93 0.24 1xsoA1 ILE 147 HD13 -0.32 0.00 -0.20 -0.04 0.88 0.32 1xsoA1 GLY 148 H -0.05 0.64 0.45 -0.55 8.43 8.93 1xsoA1 GLY 148 HA2 -0.17 0.08 0.93 -0.51 4.01 4.34 1xsoA1 GLY 148 HA3 -0.04 0.05 0.36 -0.51 4.01 3.87 1xsoA1 TYR 149 H 0.02 0.08 0.22 -0.55 8.29 8.05 1xsoA1 TYR 149 HA 0.02 0.21 0.74 -0.75 4.56 4.78 1xsoA1 TYR 149 HB2 0.01 -0.07 0.15 -0.04 3.06 3.11 1xsoA1 TYR 149 HB3 0.01 0.07 0.10 -0.04 2.98 3.12 1xsoA1 TYR 149 HD2 0.00 0.04 0.12 -0.04 7.15 7.28 1xsoA1 TYR 149 HE2 -0.01 0.02 0.04 -0.04 6.85 6.86 1xsoA1 SER 150 H 0.17 0.60 0.27 -0.55 8.46 8.95 1xsoA1 SER 150 HA 0.09 0.13 0.80 -0.75 4.49 4.75 1xsoA1 SER 150 HB2 0.10 0.00 -0.34 -0.04 3.95 3.67 1xsoA1 SER 150 HB3 0.13 0.00 -0.31 -0.04 3.93 3.71 1xsoA1 PRO 151 HA 0.05 0.15 0.34 -0.51 4.44 4.47 1xsoA1 PRO 151 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 1xsoA1 PRO 151 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 1xsoA1 PRO 151 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 1xsoA1 PRO 151 HG3 0.04 0.04 0.05 -0.04 2.03 2.11 1xsoA1 PRO 151 HD2 0.07 0.11 0.16 -0.04 3.68 3.98 1xsoA1 PRO 151 HD3 0.06 0.15 0.11 -0.04 3.65 3.93