============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 1 0.900 -15.692 67.444 8.317 -99.200 -91.000 PHE 5 1.000 -18.587 74.110 5.584 -99.200 -91.000 TRP 14 1.040 -1.993 55.265 3.345 -99.200 -91.000 TRP6 14 1.020 -0.912 54.297 5.200 -99.200 -91.000 PHE 42 1.000 12.038 42.947 3.140 -99.200 -91.000 TYR 45 0.840 3.559 50.727 1.764 -99.200 -91.000 PHE 46 1.000 6.860 55.592 7.850 -99.200 -91.000 PHE 47 1.000 -3.521 58.741 6.659 -99.200 -91.000 HIS 68 0.900 -12.436 90.362 20.172 -99.200 -91.000 TRP 69 1.040 -9.259 85.308 19.926 -99.200 -91.000 TRP6 69 1.020 -8.057 84.484 21.781 -99.200 -91.000 TYR 72 0.840 0.907 79.762 14.092 -99.200 -91.000 HIS 77 0.900 6.001 67.841 14.476 -99.200 -91.000 PHE 79 1.000 7.192 61.685 18.683 -99.200 -91.000 TRP 92 1.040 13.227 47.419 14.514 -99.200 -91.000 TRP6 92 1.020 11.748 47.532 12.686 -99.200 -91.000 PHE 94 1.000 8.497 54.411 18.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ij2A1 HIS 8 HA -0.09 -0.12 0.19 -0.75 4.63 3.86 3ij2A1 HIS 8 HB2 -0.04 0.02 0.07 -0.04 3.26 3.27 3ij2A1 HIS 8 HB3 -0.06 0.01 0.14 -0.04 3.20 3.25 3ij2A1 HIS 8 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 3ij2A1 HIS 8 HE1 -0.04 -0.14 -0.33 -0.04 7.75 7.18 3ij2A1 MET 9 H -0.09 0.05 0.13 -0.55 8.47 8.01 3ij2A1 MET 9 HA -0.03 0.19 0.07 -0.75 4.52 3.99 3ij2A1 MET 9 HB2 -0.05 -0.00 0.05 -0.04 2.15 2.11 3ij2A1 MET 9 HB3 -0.03 0.02 0.05 -0.04 2.03 2.03 3ij2A1 MET 9 HG2 -0.01 -0.19 -0.27 -0.04 2.63 2.11 3ij2A1 MET 9 HG3 -0.03 0.02 -0.06 -0.04 2.56 2.44 3ij2A1 MET 9 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 3ij2A1 GLY 10 H -0.20 0.06 0.07 -0.55 8.43 7.82 3ij2A1 GLY 10 HA2 -0.26 0.06 0.36 -0.51 4.01 3.66 3ij2A1 GLY 10 HA3 -0.10 0.14 0.01 -0.51 4.01 3.56 3ij2A1 GLU 11 H -0.32 -0.10 0.13 -0.55 8.60 7.76 3ij2A1 GLU 11 HA -0.26 0.23 0.81 -0.75 4.29 4.31 3ij2A1 GLU 11 HB2 -0.17 -0.10 0.07 -0.04 2.09 1.85 3ij2A1 GLU 11 HB3 -0.24 0.08 -0.00 -0.04 1.99 1.78 3ij2A1 GLU 11 HG2 -0.11 0.10 -0.00 -0.04 2.34 2.29 3ij2A1 GLU 11 HG3 -0.13 -0.06 -0.22 -0.04 2.34 1.88 3ij2A1 PHE 12 H 0.13 0.25 0.11 -0.55 8.34 8.28 3ij2A1 PHE 12 HA 0.14 0.12 0.99 -0.75 4.62 5.13 3ij2A1 PHE 12 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 3ij2A1 PHE 12 HB3 0.04 0.04 -0.01 -0.04 3.06 3.09 3ij2A1 PHE 12 HD2 0.02 0.01 -0.08 -0.04 7.28 7.19 3ij2A1 PHE 12 HE2 0.02 0.05 -0.09 -0.04 7.38 7.32 3ij2A1 PHE 12 HZ 0.02 0.01 -0.09 -0.04 7.32 7.22 3ij2A1 SER 13 H 0.20 0.11 0.12 -0.55 8.46 8.35 3ij2A1 SER 13 HA 0.12 0.06 0.50 -0.75 4.49 4.41 3ij2A1 SER 13 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 3ij2A1 SER 13 HB3 0.10 0.04 0.14 -0.04 3.93 4.17 3ij2A1 VAL 14 H 0.04 0.08 0.21 -0.55 8.24 8.03 3ij2A1 VAL 14 HA 0.03 0.32 0.84 -0.75 4.13 4.56 3ij2A1 VAL 14 HB -0.01 -0.06 0.06 -0.04 2.12 2.07 3ij2A1 VAL 14 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.88 3ij2A1 VAL 14 HG23 0.01 0.05 -0.00 -0.04 0.95 0.96 3ij2A1 CYS 15 H 0.02 0.13 0.09 -0.55 8.50 8.18 3ij2A1 CYS 15 HA -0.00 0.14 0.70 -0.75 4.58 4.66 3ij2A1 CYS 15 HB2 -0.02 0.08 0.09 -0.04 2.97 3.08 3ij2A1 CYS 15 HB3 -0.02 0.09 -0.14 -0.04 2.97 2.86 3ij2A1 ASP 16 H 0.01 0.14 0.06 -0.55 8.40 8.06 3ij2A1 ASP 16 HA 0.01 0.09 0.50 -0.75 4.63 4.48 3ij2A1 ASP 16 HB2 0.00 -0.07 0.08 -0.04 2.71 2.68 3ij2A1 ASP 16 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 3ij2A1 SER 17 H -0.01 0.26 0.27 -0.55 8.46 8.43 3ij2A1 SER 17 HA -0.02 0.19 1.07 -0.75 4.49 4.97 3ij2A1 SER 17 HB2 -0.02 0.02 -0.08 -0.04 3.95 3.83 3ij2A1 SER 17 HB3 -0.01 0.06 -0.22 -0.04 3.93 3.72 3ij2A1 VAL 18 H -0.04 0.60 0.19 -0.55 8.24 8.43 3ij2A1 VAL 18 HA -0.04 0.18 1.03 -0.75 4.13 4.55 3ij2A1 VAL 18 HB -0.04 -0.02 -0.00 -0.04 2.12 2.01 3ij2A1 VAL 18 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.71 3ij2A1 VAL 18 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 3ij2A1 SER 19 H -0.09 0.19 0.16 -0.55 8.46 8.17 3ij2A1 SER 19 HA -0.32 0.34 1.03 -0.75 4.49 4.78 3ij2A1 SER 19 HB2 -0.23 -0.03 -0.01 -0.04 3.95 3.64 3ij2A1 SER 19 HB3 -0.79 0.10 -0.01 -0.04 3.93 3.19 3ij2A1 VAL 20 H -0.62 0.67 0.33 -0.55 8.24 8.08 3ij2A1 VAL 20 HA -0.15 0.09 0.68 -0.75 4.13 4.00 3ij2A1 VAL 20 HB -0.06 0.08 -0.06 -0.04 2.12 2.04 3ij2A1 VAL 20 HG13 -0.13 -0.02 -0.23 -0.04 0.97 0.55 3ij2A1 VAL 20 HG23 0.02 -0.05 -0.18 -0.04 0.95 0.70 3ij2A1 TRP 21 H 0.24 0.14 0.17 -0.55 7.97 7.97 3ij2A1 TRP 21 HA 0.11 0.32 1.02 -0.75 4.62 5.30 3ij2A1 TRP 21 HB2 0.12 -0.01 0.18 -0.04 3.23 3.48 3ij2A1 TRP 21 HB3 0.22 -0.02 -0.00 -0.04 3.23 3.39 3ij2A1 TRP 21 HD1 0.19 -0.00 -0.02 -0.04 7.22 7.35 3ij2A1 TRP 21 HE1 0.22 0.02 -0.06 -0.04 10.20 10.34 3ij2A1 TRP 21 HE3 0.30 -0.07 -0.10 -0.04 7.59 7.68 3ij2A1 TRP 21 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.33 3ij2A1 TRP 21 HZ3 0.14 0.03 -0.50 -0.04 7.13 6.76 3ij2A1 TRP 21 HH2 0.04 0.03 -0.11 -0.04 7.19 7.10 3ij2A1 VAL 22 H 0.43 0.65 0.33 -0.55 8.24 9.09 3ij2A1 VAL 22 HA 0.13 0.16 0.80 -0.75 4.13 4.46 3ij2A1 VAL 22 HB 0.14 -0.01 0.14 -0.04 2.12 2.35 3ij2A1 VAL 22 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.74 3ij2A1 VAL 22 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 3ij2A1 GLY 23 H 0.10 0.23 0.07 -0.55 8.43 8.28 3ij2A1 GLY 23 HA2 -0.27 0.23 0.62 -0.51 4.01 4.08 3ij2A1 GLY 23 HA3 -0.32 0.02 0.29 -0.51 4.01 3.49 3ij2A1 ASP 24 H -0.00 0.05 -0.04 -0.55 8.40 7.87 3ij2A1 ASP 24 HA -0.02 0.15 0.53 -0.75 4.63 4.53 3ij2A1 ASP 24 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.74 3ij2A1 ASP 24 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 3ij2A1 LYS 25 H 0.01 0.61 -0.08 -0.55 8.42 8.40 3ij2A1 LYS 25 HA -0.06 0.14 1.03 -0.75 4.32 4.67 3ij2A1 LYS 25 HB2 -0.11 0.00 -0.17 -0.04 1.87 1.55 3ij2A1 LYS 25 HB3 -0.15 0.10 0.01 -0.04 1.79 1.71 3ij2A1 LYS 25 HG2 -0.24 -0.04 -0.25 -0.04 1.46 0.89 3ij2A1 LYS 25 HG3 -0.16 -0.08 0.09 -0.04 1.46 1.27 3ij2A1 LYS 25 HD2 -0.36 -0.03 -0.05 -0.04 1.69 1.21 3ij2A1 LYS 25 HD3 -0.86 -0.02 -0.10 -0.04 1.68 0.66 3ij2A1 LYS 25 HE2 -0.28 -0.09 -0.02 -0.04 2.99 2.56 3ij2A1 LYS 25 HE3 -0.25 0.11 0.05 -0.04 2.99 2.86 3ij2A1 THR 26 H -0.07 0.01 0.20 -0.55 8.28 7.87 3ij2A1 THR 26 HA -0.03 0.24 0.65 -0.75 4.39 4.50 3ij2A1 THR 26 HB -0.03 0.01 0.01 -0.04 4.32 4.28 3ij2A1 THR 26 HG23 -0.02 -0.00 -0.37 -0.04 1.22 0.79 3ij2A1 THR 27 H -0.08 0.03 0.22 -0.55 8.28 7.90 3ij2A1 THR 27 HA -0.05 0.21 0.93 -0.75 4.39 4.73 3ij2A1 THR 27 HB -0.05 -0.07 0.07 -0.04 4.32 4.23 3ij2A1 THR 27 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.09 3ij2A1 ALA 28 H -0.05 0.87 0.37 -0.55 8.40 9.05 3ij2A1 ALA 28 HA -0.09 0.11 0.39 -0.75 4.34 4.00 3ij2A1 ALA 28 HB3 -0.10 0.00 -0.20 -0.04 1.41 1.07 3ij2A1 THR 29 H -0.05 0.16 0.04 -0.55 8.28 7.88 3ij2A1 THR 29 HA -0.00 0.16 0.98 -0.75 4.39 4.78 3ij2A1 THR 29 HB -0.03 0.03 0.00 -0.04 4.32 4.28 3ij2A1 THR 29 HG23 -0.00 -0.00 -0.24 -0.04 1.22 0.94 3ij2A1 ASP 30 H 0.04 0.71 -0.13 -0.55 8.40 8.47 3ij2A1 ASP 30 HA 0.11 0.07 0.34 -0.75 4.63 4.40 3ij2A1 ASP 30 HB2 0.05 0.52 0.22 -0.04 2.71 3.45 3ij2A1 ASP 30 HB3 0.06 -0.95 0.17 -0.04 2.70 1.94 3ij2A1 ILE 31 H 0.22 0.55 0.39 -0.55 8.25 8.86 3ij2A1 ILE 31 HA 0.43 0.11 0.52 -0.75 4.18 4.48 3ij2A1 ILE 31 HB 0.34 0.01 0.04 -0.04 1.89 2.24 3ij2A1 ILE 31 HG12 -0.11 0.02 -0.32 -0.04 1.49 1.04 3ij2A1 ILE 31 HG13 -0.31 0.03 -0.01 -0.04 1.21 0.87 3ij2A1 ILE 31 HG23 0.10 -0.02 0.14 -0.04 0.93 1.11 3ij2A1 ILE 31 HD13 -0.53 -0.01 -0.06 -0.04 0.88 0.24 3ij2A1 LYS 32 H 0.08 0.03 -0.13 -0.55 8.42 7.85 3ij2A1 LYS 32 HA 0.03 0.09 0.33 -0.75 4.32 4.01 3ij2A1 LYS 32 HB2 0.05 -0.10 -0.01 -0.04 1.87 1.77 3ij2A1 LYS 32 HB3 0.03 0.07 0.04 -0.04 1.79 1.89 3ij2A1 LYS 32 HG2 0.05 -0.09 0.08 -0.04 1.46 1.46 3ij2A1 LYS 32 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 3ij2A1 LYS 32 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 3ij2A1 LYS 32 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3ij2A1 LYS 32 HE2 0.01 -0.00 0.01 -0.04 2.99 2.98 3ij2A1 LYS 32 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 3ij2A1 GLY 33 H 0.08 0.19 -0.88 -0.55 8.43 7.27 3ij2A1 GLY 33 HA2 0.06 0.09 0.15 -0.51 4.01 3.81 3ij2A1 GLY 33 HA3 0.05 0.16 0.76 -0.51 4.01 4.47 3ij2A1 LYS 34 H 0.05 -0.12 -0.09 -0.55 8.42 7.71 3ij2A1 LYS 34 HA 0.02 0.15 0.55 -0.75 4.32 4.29 3ij2A1 LYS 34 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.80 3ij2A1 LYS 34 HB3 0.03 -0.07 0.14 -0.04 1.79 1.85 3ij2A1 LYS 34 HG2 0.01 0.17 -0.02 -0.04 1.46 1.58 3ij2A1 LYS 34 HG3 0.02 0.02 0.00 -0.04 1.46 1.45 3ij2A1 LYS 34 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 3ij2A1 LYS 34 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3ij2A1 LYS 34 HE2 0.03 -0.09 0.01 -0.04 2.99 2.90 3ij2A1 LYS 34 HE3 0.02 0.04 0.00 -0.04 2.99 3.02 3ij2A1 GLU 35 H 0.01 0.21 0.24 -0.55 8.60 8.51 3ij2A1 GLU 35 HA -0.01 0.10 0.63 -0.75 4.29 4.26 3ij2A1 GLU 35 HB2 -0.01 0.03 0.20 -0.04 2.09 2.27 3ij2A1 GLU 35 HB3 -0.00 -0.04 0.13 -0.04 1.99 2.04 3ij2A1 GLU 35 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 3ij2A1 GLU 35 HG3 -0.01 0.04 -0.14 -0.04 2.34 2.18 3ij2A1 VAL 36 H -0.01 0.65 0.46 -0.55 8.24 8.79 3ij2A1 VAL 36 HA -0.01 0.11 0.53 -0.75 4.13 4.01 3ij2A1 VAL 36 HB 0.01 0.18 -0.28 -0.04 2.12 1.99 3ij2A1 VAL 36 HG13 0.01 -0.02 -0.44 -0.04 0.97 0.47 3ij2A1 VAL 36 HG23 -0.01 -0.06 -0.01 -0.04 0.95 0.83 3ij2A1 THR 37 H -0.02 0.25 0.23 -0.55 8.28 8.19 3ij2A1 THR 37 HA -0.03 0.13 1.13 -0.75 4.39 4.86 3ij2A1 THR 37 HB -0.03 0.19 0.14 -0.04 4.32 4.58 3ij2A1 THR 37 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.17 3ij2A1 VAL 38 H -0.04 0.32 -0.12 -0.55 8.24 7.86 3ij2A1 VAL 38 HA -0.02 0.26 0.82 -0.75 4.13 4.43 3ij2A1 VAL 38 HB -0.02 0.30 -0.05 -0.04 2.12 2.31 3ij2A1 VAL 38 HG13 0.09 -0.04 0.10 -0.04 0.97 1.07 3ij2A1 VAL 38 HG23 -0.08 -0.05 -0.48 -0.04 0.95 0.30 3ij2A1 LEU 39 H -0.00 0.21 0.22 -0.55 8.37 8.25 3ij2A1 LEU 39 HA -0.03 0.13 0.93 -0.75 4.35 4.64 3ij2A1 LEU 39 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 3ij2A1 LEU 39 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 3ij2A1 LEU 39 HG -0.07 -0.01 -0.09 -0.04 1.64 1.43 3ij2A1 LEU 39 HD13 -0.11 0.03 -0.47 -0.04 0.93 0.33 3ij2A1 LEU 39 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.60 3ij2A1 ALA 40 H 0.00 -0.03 0.06 -0.55 8.40 7.88 3ij2A1 ALA 40 HA 0.01 0.28 0.99 -0.75 4.34 4.87 3ij2A1 ALA 40 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 3ij2A1 GLU 41 H 0.01 0.08 0.13 -0.55 8.60 8.28 3ij2A1 GLU 41 HA 0.03 0.16 0.43 -0.75 4.29 4.15 3ij2A1 GLU 41 HB2 0.02 -0.11 0.17 -0.04 2.09 2.13 3ij2A1 GLU 41 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 3ij2A1 GLU 41 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 3ij2A1 GLU 41 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 3ij2A1 VAL 42 H 0.03 -0.02 -0.09 -0.55 8.24 7.61 3ij2A1 VAL 42 HA 0.05 -0.01 0.23 -0.75 4.13 3.64 3ij2A1 VAL 42 HB 0.20 0.20 -0.12 -0.04 2.12 2.36 3ij2A1 VAL 42 HG13 -0.03 -0.02 0.02 -0.04 0.97 0.90 3ij2A1 VAL 42 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 3ij2A1 ASN 43 H 0.06 0.01 -0.29 -0.55 8.53 7.75 3ij2A1 ASN 43 HA 0.06 0.43 0.29 -0.75 4.76 4.78 3ij2A1 ASN 43 HB2 0.03 -0.08 0.07 -0.04 2.88 2.86 3ij2A1 ASN 43 HB3 0.02 -0.06 0.15 -0.04 2.79 2.85 3ij2A1 ASN 43 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 3ij2A1 ASN 43 HD22 0.01 -0.05 0.00 -0.04 7.74 7.66 3ij2A1 ILE 44 H 0.22 0.71 -0.61 -0.55 8.25 8.01 3ij2A1 ILE 44 HA 0.08 0.05 0.70 -0.75 4.18 4.26 3ij2A1 ILE 44 HB 0.26 0.07 0.12 -0.04 1.89 2.30 3ij2A1 ILE 44 HG12 0.05 0.00 -0.09 -0.04 1.49 1.40 3ij2A1 ILE 44 HG13 0.06 -0.07 -0.15 -0.04 1.21 1.01 3ij2A1 ILE 44 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 3ij2A1 ILE 44 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 3ij2A1 ASN 45 H 0.05 0.18 0.14 -0.55 8.53 8.35 3ij2A1 ASN 45 HA 0.02 0.04 0.29 -0.75 4.76 4.35 3ij2A1 ASN 45 HB2 -0.00 0.26 0.55 -0.04 2.88 3.64 3ij2A1 ASN 45 HB3 -0.00 -0.02 0.24 -0.04 2.79 2.97 3ij2A1 ASN 45 HD21 0.15 -0.04 -0.06 -0.04 7.03 7.04 3ij2A1 ASN 45 HD22 0.25 0.05 0.01 -0.04 7.74 8.02 3ij2A1 ASN 46 H 0.00 0.18 -0.08 -0.55 8.53 8.09 3ij2A1 ASN 46 HA -0.01 0.04 0.30 -0.75 4.76 4.33 3ij2A1 ASN 46 HB2 -0.03 0.26 0.04 -0.04 2.88 3.11 3ij2A1 ASN 46 HB3 -0.03 -0.01 0.18 -0.04 2.79 2.89 3ij2A1 ASN 46 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3ij2A1 ASN 46 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3ij2A1 SER 47 H -0.11 0.00 -0.81 -0.55 8.46 7.00 3ij2A1 SER 47 HA -0.13 0.16 0.56 -0.75 4.49 4.33 3ij2A1 SER 47 HB2 -0.43 -0.22 0.18 -0.04 3.95 3.44 3ij2A1 SER 47 HB3 -0.31 0.07 -0.00 -0.04 3.93 3.65 3ij2A1 VAL 48 H -0.17 0.00 0.16 -0.55 8.24 7.69 3ij2A1 VAL 48 HA 0.02 0.29 0.74 -0.75 4.13 4.43 3ij2A1 VAL 48 HB 0.03 -0.00 0.07 -0.04 2.12 2.17 3ij2A1 VAL 48 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.72 3ij2A1 VAL 48 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 3ij2A1 PHE 49 H -0.31 -0.14 0.12 -0.55 8.34 7.45 3ij2A1 PHE 49 HA 0.05 -0.03 0.38 -0.75 4.62 4.26 3ij2A1 PHE 49 HB2 0.03 0.22 -0.06 -0.04 3.15 3.29 3ij2A1 PHE 49 HB3 0.05 -0.02 0.20 -0.04 3.06 3.24 3ij2A1 PHE 49 HD2 0.03 0.17 0.01 -0.04 7.28 7.45 3ij2A1 PHE 49 HE2 0.02 0.07 0.09 -0.04 7.38 7.52 3ij2A1 PHE 49 HZ 0.02 -0.02 0.04 -0.04 7.32 7.32 3ij2A1 ARG 50 H 0.27 0.01 0.17 -0.55 8.46 8.36 3ij2A1 ARG 50 HA 0.07 0.11 0.44 -0.75 4.34 4.21 3ij2A1 ARG 50 HB2 0.19 0.17 0.48 -0.04 1.90 2.70 3ij2A1 ARG 50 HB3 -0.23 -0.09 0.06 -0.04 1.80 1.50 3ij2A1 ARG 50 HG2 0.02 0.19 -0.05 -0.04 1.67 1.78 3ij2A1 ARG 50 HG3 0.08 0.11 -0.60 -0.04 1.67 1.21 3ij2A1 ARG 50 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 3ij2A1 ARG 50 HD3 -0.14 -0.08 -0.08 -0.04 3.22 2.88 3ij2A1 GLN 51 H 0.04 0.34 0.25 -0.55 8.47 8.55 3ij2A1 GLN 51 HA 0.15 0.12 0.94 -0.75 4.36 4.81 3ij2A1 GLN 51 HB2 0.32 0.08 0.24 -0.04 2.15 2.75 3ij2A1 GLN 51 HB3 0.04 0.00 0.10 -0.04 2.02 2.13 3ij2A1 GLN 51 HG2 0.11 0.05 -0.10 -0.04 2.40 2.42 3ij2A1 GLN 51 HG3 0.09 0.02 -0.02 -0.04 2.39 2.44 3ij2A1 GLN 51 HE21 0.26 -0.03 0.08 -0.04 6.97 7.24 3ij2A1 GLN 51 HE22 0.47 0.09 0.06 -0.04 7.69 8.27 3ij2A1 TYR 52 H 0.37 0.14 0.11 -0.55 8.29 8.36 3ij2A1 TYR 52 HA 0.33 0.25 0.74 -0.75 4.56 5.13 3ij2A1 TYR 52 HB2 0.06 0.00 0.01 -0.04 3.06 3.09 3ij2A1 TYR 52 HB3 0.42 -0.05 -0.05 -0.04 2.98 3.26 3ij2A1 TYR 52 HD2 0.02 -0.04 -0.13 -0.04 7.15 6.96 3ij2A1 TYR 52 HE2 -0.01 0.08 -0.08 -0.04 6.85 6.80 3ij2A1 PHE 53 H 0.69 0.17 0.17 -0.55 8.34 8.82 3ij2A1 PHE 53 HA 0.27 0.17 0.64 -0.75 4.62 4.94 3ij2A1 PHE 53 HB2 0.05 -0.03 -0.01 -0.04 3.15 3.12 3ij2A1 PHE 53 HB3 0.04 0.01 0.01 -0.04 3.06 3.07 3ij2A1 PHE 53 HD2 0.09 0.09 -0.14 -0.04 7.28 7.28 3ij2A1 PHE 53 HE2 0.06 0.06 -0.13 -0.04 7.38 7.33 3ij2A1 PHE 53 HZ 0.06 -0.07 -0.09 -0.04 7.32 7.18 3ij2A1 PHE 54 H 0.02 0.24 0.06 -0.55 8.34 8.12 3ij2A1 PHE 54 HA -0.90 0.21 0.96 -0.75 4.62 4.14 3ij2A1 PHE 54 HB2 -1.69 -0.04 -0.04 -0.04 3.15 1.33 3ij2A1 PHE 54 HB3 -0.46 0.02 0.18 -0.04 3.06 2.75 3ij2A1 PHE 54 HD2 -1.23 -0.01 -0.11 -0.04 7.28 5.90 3ij2A1 PHE 54 HE2 -0.13 0.00 -0.11 -0.04 7.38 7.10 3ij2A1 PHE 54 HZ -0.09 -0.01 -0.08 -0.04 7.32 7.10 3ij2A1 GLU 55 H -0.40 0.47 0.23 -0.55 8.60 8.36 3ij2A1 GLU 55 HA -0.13 0.46 0.80 -0.75 4.29 4.67 3ij2A1 GLU 55 HB2 -0.16 0.01 0.07 -0.04 2.09 1.97 3ij2A1 GLU 55 HB3 -0.13 -0.03 -0.06 -0.04 1.99 1.73 3ij2A1 GLU 55 HG2 -0.08 0.07 0.00 -0.04 2.34 2.29 3ij2A1 GLU 55 HG3 -0.06 -0.05 -0.14 -0.04 2.34 2.05 3ij2A1 THR 56 H -0.10 0.34 -0.31 -0.55 8.28 7.66 3ij2A1 THR 56 HA -0.18 0.28 0.63 -0.75 4.39 4.37 3ij2A1 THR 56 HB -0.04 -0.14 -0.59 -0.04 4.32 3.51 3ij2A1 THR 56 HG23 -0.05 -0.01 -0.38 -0.04 1.22 0.75 3ij2A1 LYS 57 H -0.08 0.54 0.12 -0.55 8.42 8.45 3ij2A1 LYS 57 HA -0.03 0.15 0.68 -0.75 4.32 4.37 3ij2A1 LYS 57 HB2 -0.04 0.08 -0.09 -0.04 1.87 1.77 3ij2A1 LYS 57 HB3 -0.02 -0.07 0.09 -0.04 1.79 1.74 3ij2A1 LYS 57 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.33 3ij2A1 LYS 57 HG3 -0.06 -0.10 -0.67 -0.04 1.46 0.59 3ij2A1 LYS 57 HD2 -0.05 0.03 -0.13 -0.04 1.69 1.50 3ij2A1 LYS 57 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.56 3ij2A1 LYS 57 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 3ij2A1 LYS 57 HE3 -0.07 -0.04 -0.10 -0.04 2.99 2.74 3ij2A1 CYS 58 H -0.02 0.14 0.03 -0.55 8.50 8.10 3ij2A1 CYS 58 HA -0.02 0.21 0.60 -0.75 4.58 4.62 3ij2A1 CYS 58 HB2 -0.00 -0.03 -0.08 -0.04 2.97 2.82 3ij2A1 CYS 58 HB3 -0.01 0.08 -0.20 -0.04 2.97 2.81 3ij2A1 ARG 59 H -0.01 0.46 0.05 -0.55 8.46 8.41 3ij2A1 ARG 59 HA -0.01 0.04 0.41 -0.75 4.34 4.03 3ij2A1 ARG 59 HB2 -0.00 -0.05 -0.11 -0.04 1.90 1.70 3ij2A1 ARG 59 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.72 3ij2A1 ARG 59 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.64 3ij2A1 ARG 59 HG3 -0.00 -0.00 -0.06 -0.04 1.67 1.56 3ij2A1 ARG 59 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 3ij2A1 ARG 59 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.10 3ij2A1 ALA 60 H 0.00 0.22 -0.16 -0.55 8.40 7.91 3ij2A1 ALA 60 HA 0.01 0.13 0.25 -0.75 4.34 3.98 3ij2A1 ALA 60 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27 3ij2A1 SER 61 H 0.03 0.15 0.09 -0.55 8.46 8.17 3ij2A1 SER 61 HA 0.05 0.27 0.56 -0.75 4.49 4.62 3ij2A1 SER 61 HB2 0.06 -0.00 0.12 -0.04 3.95 4.09 3ij2A1 SER 61 HB3 0.13 0.04 0.10 -0.04 3.93 4.16 3ij2A1 ASN 62 H 0.03 0.09 -0.07 -0.55 8.53 8.03 3ij2A1 ASN 62 HA 0.04 0.18 0.90 -0.75 4.76 5.13 3ij2A1 ASN 62 HB2 0.03 -0.07 0.18 -0.04 2.88 2.98 3ij2A1 ASN 62 HB3 0.03 0.38 0.16 -0.04 2.79 3.33 3ij2A1 ASN 62 HD21 0.05 0.01 -0.01 -0.04 7.03 7.03 3ij2A1 ASN 62 HD22 0.04 0.14 -0.03 -0.04 7.74 7.85 3ij2A1 PRO 63 HA 0.01 0.03 0.35 -0.51 4.44 4.32 3ij2A1 PRO 63 HB2 0.01 0.02 -0.03 -0.04 2.28 2.23 3ij2A1 PRO 63 HB3 0.01 -0.10 0.05 -0.04 2.02 1.94 3ij2A1 PRO 63 HG2 0.01 0.13 0.11 -0.04 2.03 2.24 3ij2A1 PRO 63 HG3 0.01 -0.01 0.13 -0.04 2.03 2.12 3ij2A1 PRO 63 HD2 0.03 0.16 0.13 -0.04 3.68 3.95 3ij2A1 PRO 63 HD3 0.01 0.18 -0.30 -0.04 3.65 3.51 3ij2A1 VAL 64 H 0.02 0.46 -0.28 -0.55 8.24 7.88 3ij2A1 VAL 64 HA 0.00 0.15 0.34 -0.75 4.13 3.87 3ij2A1 VAL 64 HB 0.01 -0.02 -0.10 -0.04 2.12 1.97 3ij2A1 VAL 64 HG13 -0.00 -0.05 0.11 -0.04 0.97 0.99 3ij2A1 VAL 64 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.68 3ij2A1 GLU 65 H 0.01 0.16 0.11 -0.55 8.60 8.33 3ij2A1 GLU 65 HA 0.01 0.13 0.42 -0.75 4.29 4.10 3ij2A1 GLU 65 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 3ij2A1 GLU 65 HB3 0.01 0.05 0.07 -0.04 1.99 2.07 3ij2A1 GLU 65 HG2 0.00 0.02 0.04 -0.04 2.34 2.37 3ij2A1 GLU 65 HG3 0.00 0.04 0.04 -0.04 2.34 2.39 3ij2A1 SER 66 H 0.02 -0.02 -0.29 -0.55 8.46 7.62 3ij2A1 SER 66 HA 0.03 0.16 0.52 -0.75 4.49 4.44 3ij2A1 SER 66 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 3ij2A1 SER 66 HB3 0.02 -0.07 0.06 -0.04 3.93 3.90 3ij2A1 GLY 67 H 0.03 0.27 -0.46 -0.55 8.43 7.72 3ij2A1 GLY 67 HA2 0.06 0.05 0.29 -0.51 4.01 3.90 3ij2A1 GLY 67 HA3 0.07 0.20 0.93 -0.51 4.01 4.69 3ij2A1 CYS 68 H 0.05 0.06 -0.07 -0.55 8.50 7.98 3ij2A1 CYS 68 HA 0.01 0.17 0.44 -0.75 4.58 4.45 3ij2A1 CYS 68 HB2 -0.00 -0.06 -0.15 -0.04 2.97 2.71 3ij2A1 CYS 68 HB3 -0.01 0.10 0.00 -0.04 2.97 3.01 3ij2A1 ARG 69 H 0.00 0.71 0.29 -0.55 8.46 8.91 3ij2A1 ARG 69 HA -0.00 0.03 0.35 -0.75 4.34 3.97 3ij2A1 ARG 69 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 3ij2A1 ARG 69 HB3 0.02 0.06 0.27 -0.04 1.80 2.11 3ij2A1 ARG 69 HG2 -0.03 -0.00 -0.21 -0.04 1.67 1.39 3ij2A1 ARG 69 HG3 -0.02 -0.01 -0.05 -0.04 1.67 1.54 3ij2A1 ARG 69 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.16 3ij2A1 ARG 69 HD3 -0.09 -0.04 -0.06 -0.04 3.22 2.99 3ij2A1 GLY 70 H 0.00 0.20 0.23 -0.55 8.43 8.32 3ij2A1 GLY 70 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 3ij2A1 GLY 70 HA3 -0.00 0.12 0.40 -0.51 4.01 4.02 3ij2A1 ILE 71 H 0.01 0.13 -0.22 -0.55 8.25 7.61 3ij2A1 ILE 71 HA -0.04 0.18 0.65 -0.75 4.18 4.22 3ij2A1 ILE 71 HB -0.10 -0.02 -0.02 -0.04 1.89 1.70 3ij2A1 ILE 71 HG12 0.13 -0.03 -0.74 -0.04 1.49 0.81 3ij2A1 ILE 71 HG13 0.10 0.05 -0.34 -0.04 1.21 0.99 3ij2A1 ILE 71 HG23 -0.03 0.01 -0.24 -0.04 0.93 0.63 3ij2A1 ILE 71 HD13 0.06 0.01 -0.21 -0.04 0.88 0.70 3ij2A1 ASP 72 H 0.03 0.17 0.01 -0.55 8.40 8.06 3ij2A1 ASP 72 HA 0.09 0.16 0.70 -0.75 4.63 4.84 3ij2A1 ASP 72 HB2 0.18 0.09 0.10 -0.04 2.71 3.04 3ij2A1 ASP 72 HB3 0.49 -0.01 0.22 -0.04 2.70 3.37 3ij2A1 SER 73 H 0.06 0.36 0.05 -0.55 8.46 8.39 3ij2A1 SER 73 HA 0.11 0.25 0.23 -0.75 4.49 4.33 3ij2A1 SER 73 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 3ij2A1 SER 73 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 3ij2A1 LYS 74 H -0.01 -0.06 -0.75 -0.55 8.42 7.05 3ij2A1 LYS 74 HA -0.11 0.14 0.37 -0.75 4.32 3.96 3ij2A1 LYS 74 HB2 -0.15 -0.02 0.02 -0.04 1.87 1.67 3ij2A1 LYS 74 HB3 -0.42 -0.04 -0.01 -0.04 1.79 1.28 3ij2A1 LYS 74 HG2 -0.81 -0.01 -0.14 -0.04 1.46 0.46 3ij2A1 LYS 74 HG3 -0.27 0.05 0.11 -0.04 1.46 1.31 3ij2A1 LYS 74 HD2 -0.10 0.01 0.00 -0.04 1.69 1.57 3ij2A1 LYS 74 HD3 -0.10 -0.01 0.00 -0.04 1.68 1.52 3ij2A1 LYS 74 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 3ij2A1 LYS 74 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.80 3ij2A1 HIS 75 H 0.05 0.32 -0.04 -0.55 8.41 8.19 3ij2A1 HIS 75 HA -0.19 0.22 0.94 -0.75 4.63 4.84 3ij2A1 HIS 75 HB2 -0.28 -0.00 0.06 -0.04 3.26 3.00 3ij2A1 HIS 75 HB3 -0.57 -0.03 0.10 -0.04 3.20 2.65 3ij2A1 HIS 75 HD2 -0.10 0.07 -0.04 -0.04 6.97 6.85 3ij2A1 HIS 75 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.71 3ij2A1 TRP 76 H 0.27 0.30 0.07 -0.55 7.97 8.05 3ij2A1 TRP 76 HA 0.05 0.25 1.02 -0.75 4.62 5.19 3ij2A1 TRP 76 HB2 0.04 -0.05 -0.07 -0.04 3.23 3.11 3ij2A1 TRP 76 HB3 0.05 0.04 -0.07 -0.04 3.23 3.21 3ij2A1 TRP 76 HD1 0.11 0.11 0.11 -0.04 7.22 7.51 3ij2A1 TRP 76 HE1 0.08 0.00 -0.02 -0.04 10.20 10.22 3ij2A1 TRP 76 HE3 0.04 0.02 -0.24 -0.04 7.59 7.38 3ij2A1 TRP 76 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.37 3ij2A1 TRP 76 HZ3 0.03 -0.01 -0.13 -0.04 7.13 6.97 3ij2A1 TRP 76 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 3ij2A1 ASN 77 H 0.19 0.61 0.31 -0.55 8.53 9.10 3ij2A1 ASN 77 HA 0.13 0.21 0.91 -0.75 4.76 5.26 3ij2A1 ASN 77 HB2 0.10 -0.02 0.05 -0.04 2.88 2.97 3ij2A1 ASN 77 HB3 0.08 0.02 0.10 -0.04 2.79 2.94 3ij2A1 ASN 77 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 3ij2A1 ASN 77 HD22 0.03 0.00 -0.07 -0.04 7.74 7.67 3ij2A1 SER 78 H 0.13 0.42 0.29 -0.55 8.46 8.76 3ij2A1 SER 78 HA 0.21 0.39 0.87 -0.75 4.49 5.21 3ij2A1 SER 78 HB2 0.06 -0.13 -0.04 -0.04 3.95 3.80 3ij2A1 SER 78 HB3 0.08 0.04 -0.26 -0.04 3.93 3.75 3ij2A1 TYR 79 H 0.11 0.22 0.24 -0.55 8.29 8.30 3ij2A1 TYR 79 HA 0.01 0.10 0.51 -0.75 4.56 4.43 3ij2A1 TYR 79 HB2 0.01 0.01 0.04 -0.04 3.06 3.09 3ij2A1 TYR 79 HB3 0.02 0.11 -0.15 -0.04 2.98 2.92 3ij2A1 TYR 79 HD2 0.02 0.02 -0.11 -0.04 7.15 7.05 3ij2A1 TYR 79 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 3ij2A1 CYS 80 H 0.02 0.63 0.29 -0.55 8.50 8.89 3ij2A1 CYS 80 HA -0.20 0.06 0.60 -0.75 4.58 4.28 3ij2A1 CYS 80 HB2 -0.03 0.16 0.14 -0.04 2.97 3.21 3ij2A1 CYS 80 HB3 -0.06 -0.06 -0.11 -0.04 2.97 2.70 3ij2A1 THR 81 H -0.20 0.52 0.27 -0.55 8.28 8.32 3ij2A1 THR 81 HA -0.05 0.17 0.93 -0.75 4.39 4.69 3ij2A1 THR 81 HB -0.19 0.05 0.02 -0.04 4.32 4.17 3ij2A1 THR 81 HG23 -0.02 0.05 0.14 -0.04 1.22 1.35 3ij2A1 THR 82 H -0.02 0.17 0.21 -0.55 8.28 8.09 3ij2A1 THR 82 HA -0.05 0.25 1.02 -0.75 4.39 4.87 3ij2A1 THR 82 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 3ij2A1 THR 82 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 3ij2A1 THR 83 H -0.05 0.76 0.47 -0.55 8.28 8.91 3ij2A1 THR 83 HA -0.29 0.15 0.83 -0.75 4.39 4.33 3ij2A1 THR 83 HB -0.05 -0.11 0.11 -0.04 4.32 4.22 3ij2A1 THR 83 HG23 -0.07 0.05 -0.12 -0.04 1.22 1.03 3ij2A1 HIS 84 H -0.41 0.14 0.18 -0.55 8.41 7.77 3ij2A1 HIS 84 HA -0.10 0.19 0.61 -0.75 4.63 4.57 3ij2A1 HIS 84 HB2 -0.24 -0.01 -0.12 -0.04 3.26 2.85 3ij2A1 HIS 84 HB3 -0.23 0.04 -0.16 -0.04 3.20 2.81 3ij2A1 HIS 84 HD2 -0.06 -0.06 -0.36 -0.04 6.97 6.45 3ij2A1 HIS 84 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 3ij2A1 THR 85 H -0.12 0.57 0.25 -0.55 8.28 8.44 3ij2A1 THR 85 HA 0.03 0.08 0.59 -0.75 4.39 4.34 3ij2A1 THR 85 HB 0.04 0.04 -0.14 -0.04 4.32 4.22 3ij2A1 THR 85 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 3ij2A1 PHE 86 H 0.33 0.20 0.17 -0.55 8.34 8.49 3ij2A1 PHE 86 HA 0.17 0.35 0.97 -0.75 4.62 5.35 3ij2A1 PHE 86 HB2 0.22 -0.01 0.01 -0.04 3.15 3.33 3ij2A1 PHE 86 HB3 0.40 -0.06 -0.15 -0.04 3.06 3.21 3ij2A1 PHE 86 HD2 0.13 -0.03 -0.20 -0.04 7.28 7.14 3ij2A1 PHE 86 HE2 0.07 0.05 -0.08 -0.04 7.38 7.38 3ij2A1 PHE 86 HZ 0.08 0.05 -0.08 -0.04 7.32 7.32 3ij2A1 VAL 87 H 0.26 0.37 0.32 -0.55 8.24 8.64 3ij2A1 VAL 87 HA 0.14 0.19 0.98 -0.75 4.13 4.69 3ij2A1 VAL 87 HB 0.25 -0.02 -0.03 -0.04 2.12 2.28 3ij2A1 VAL 87 HG13 0.02 0.08 0.08 -0.04 0.97 1.11 3ij2A1 VAL 87 HG23 0.20 0.03 -0.17 -0.04 0.95 0.96 3ij2A1 LYS 88 H -0.35 0.17 0.15 -0.55 8.42 7.84 3ij2A1 LYS 88 HA -0.86 0.13 0.63 -0.75 4.32 3.46 3ij2A1 LYS 88 HB2 -0.76 -0.02 0.11 -0.04 1.87 1.16 3ij2A1 LYS 88 HB3 -0.32 0.02 0.11 -0.04 1.79 1.55 3ij2A1 LYS 88 HG2 -0.17 0.01 -0.07 -0.04 1.46 1.20 3ij2A1 LYS 88 HG3 -0.36 -0.03 -0.09 -0.04 1.46 0.94 3ij2A1 LYS 88 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 3ij2A1 LYS 88 HD3 -0.32 0.01 -0.03 -0.04 1.68 1.30 3ij2A1 LYS 88 HE2 -0.26 -0.02 -0.06 -0.04 2.99 2.61 3ij2A1 LYS 88 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 3ij2A1 ALA 89 H 0.08 0.71 0.40 -0.55 8.40 9.04 3ij2A1 ALA 89 HA 0.37 0.10 0.42 -0.75 4.34 4.47 3ij2A1 ALA 89 HB3 0.31 0.02 -0.06 -0.04 1.41 1.65 3ij2A1 LEU 90 H 0.15 0.17 0.13 -0.55 8.37 8.27 3ij2A1 LEU 90 HA -0.40 0.05 0.54 -0.75 4.35 3.79 3ij2A1 LEU 90 HB2 -0.97 -0.03 0.05 -0.04 1.64 0.66 3ij2A1 LEU 90 HB3 -0.30 -0.03 0.12 -0.04 1.64 1.39 3ij2A1 LEU 90 HG -0.45 0.09 -0.24 -0.04 1.64 1.00 3ij2A1 LEU 90 HD13 -1.30 0.04 -0.27 -0.04 0.93 -0.64 3ij2A1 LEU 90 HD23 -0.71 -0.01 -0.06 -0.04 0.89 0.07 3ij2A1 THR 91 H -0.15 0.61 0.35 -0.55 8.28 8.54 3ij2A1 THR 91 HA -0.05 0.32 0.98 -0.75 4.39 4.89 3ij2A1 THR 91 HB -0.01 -0.05 0.01 -0.04 4.32 4.23 3ij2A1 THR 91 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.99 3ij2A1 THR 92 H -0.04 0.35 0.21 -0.55 8.28 8.25 3ij2A1 THR 92 HA -0.06 0.03 0.71 -0.75 4.39 4.31 3ij2A1 THR 92 HB -0.08 0.04 -0.08 -0.04 4.32 4.17 3ij2A1 THR 92 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.96 3ij2A1 ASP 93 H -0.03 0.30 0.13 -0.55 8.40 8.25 3ij2A1 ASP 93 HA -0.01 0.10 0.94 -0.75 4.63 4.91 3ij2A1 ASP 93 HB2 0.00 -0.06 0.09 -0.04 2.71 2.70 3ij2A1 ASP 93 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.85 3ij2A1 GLU 94 H -0.02 0.22 -0.00 -0.55 8.60 8.26 3ij2A1 GLU 94 HA -0.01 0.04 0.29 -0.75 4.29 3.85 3ij2A1 GLU 94 HB2 -0.01 0.16 0.25 -0.04 2.09 2.45 3ij2A1 GLU 94 HB3 -0.01 -0.03 0.19 -0.04 1.99 2.10 3ij2A1 GLU 94 HG2 -0.01 0.02 0.00 -0.04 2.34 2.32 3ij2A1 GLU 94 HG3 -0.01 -0.06 -0.17 -0.04 2.34 2.07 3ij2A1 LYS 95 H -0.01 0.09 0.21 -0.55 8.42 8.15 3ij2A1 LYS 95 HA -0.02 0.09 0.50 -0.75 4.32 4.14 3ij2A1 LYS 95 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 3ij2A1 LYS 95 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 3ij2A1 LYS 95 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 3ij2A1 LYS 95 HG3 -0.01 -0.05 0.16 -0.04 1.46 1.52 3ij2A1 LYS 95 HD2 -0.01 0.00 0.04 -0.04 1.69 1.69 3ij2A1 LYS 95 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 3ij2A1 LYS 95 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3ij2A1 LYS 95 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 3ij2A1 GLN 96 H -0.02 0.13 0.02 -0.55 8.47 8.06 3ij2A1 GLN 96 HA -0.03 0.10 0.55 -0.75 4.36 4.23 3ij2A1 GLN 96 HB2 -0.01 0.05 0.07 -0.04 2.15 2.21 3ij2A1 GLN 96 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.90 3ij2A1 GLN 96 HG2 -0.00 0.01 0.01 -0.04 2.40 2.37 3ij2A1 GLN 96 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.33 3ij2A1 GLN 96 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 3ij2A1 GLN 96 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 3ij2A1 ALA 97 H -0.06 0.21 0.11 -0.55 8.40 8.11 3ij2A1 ALA 97 HA -0.08 -0.01 0.95 -0.75 4.34 4.45 3ij2A1 ALA 97 HB3 -0.11 0.06 0.03 -0.04 1.41 1.35 3ij2A1 ALA 98 H -0.08 0.11 0.03 -0.55 8.40 7.91 3ij2A1 ALA 98 HA -0.24 0.20 0.83 -0.75 4.34 4.38 3ij2A1 ALA 98 HB3 0.02 -0.01 0.02 -0.04 1.41 1.39 3ij2A1 TRP 99 H 0.11 0.13 0.16 -0.55 7.97 7.82 3ij2A1 TRP 99 HA -0.01 0.15 0.75 -0.75 4.62 4.76 3ij2A1 TRP 99 HB2 0.02 -0.02 0.12 -0.04 3.23 3.30 3ij2A1 TRP 99 HB3 -0.03 0.03 -0.01 -0.04 3.23 3.18 3ij2A1 TRP 99 HD1 0.00 -0.01 0.07 -0.04 7.22 7.24 3ij2A1 TRP 99 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.17 3ij2A1 TRP 99 HE3 -0.05 0.02 -0.49 -0.04 7.59 7.03 3ij2A1 TRP 99 HZ2 -0.04 0.02 -0.02 -0.04 7.44 7.35 3ij2A1 TRP 99 HZ3 -0.04 -0.02 -0.07 -0.04 7.13 6.96 3ij2A1 TRP 99 HH2 -0.04 0.03 -0.03 -0.04 7.19 7.11 3ij2A1 ARG 100 H 0.20 0.71 0.45 -0.55 8.46 9.27 3ij2A1 ARG 100 HA 0.25 0.12 0.71 -0.75 4.34 4.66 3ij2A1 ARG 100 HB2 0.11 0.02 -0.09 -0.04 1.90 1.90 3ij2A1 ARG 100 HB3 0.15 -0.11 0.09 -0.04 1.80 1.90 3ij2A1 ARG 100 HG2 0.11 0.02 -0.03 -0.04 1.67 1.73 3ij2A1 ARG 100 HG3 0.10 0.02 -0.74 -0.04 1.67 1.01 3ij2A1 ARG 100 HD2 0.04 -0.01 -0.15 -0.04 3.22 3.05 3ij2A1 ARG 100 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.15 3ij2A1 PHE 101 H 0.38 0.09 0.18 -0.55 8.34 8.43 3ij2A1 PHE 101 HA 0.19 0.50 0.91 -0.75 4.62 5.47 3ij2A1 PHE 101 HB2 0.09 -0.08 0.14 -0.04 3.15 3.27 3ij2A1 PHE 101 HB3 0.23 0.02 -0.11 -0.04 3.06 3.16 3ij2A1 PHE 101 HD2 0.14 -0.05 -0.26 -0.04 7.28 7.07 3ij2A1 PHE 101 HE2 0.05 0.05 -0.10 -0.04 7.38 7.34 3ij2A1 PHE 101 HZ 0.01 0.03 -0.04 -0.04 7.32 7.29 3ij2A1 ILE 102 H 0.20 0.60 0.35 -0.55 8.25 8.84 3ij2A1 ILE 102 HA 0.15 0.32 0.85 -0.75 4.18 4.75 3ij2A1 ILE 102 HB -0.02 -0.04 -0.20 -0.04 1.89 1.59 3ij2A1 ILE 102 HG12 0.16 0.23 0.20 -0.04 1.49 2.04 3ij2A1 ILE 102 HG13 0.11 -0.06 -0.02 -0.04 1.21 1.20 3ij2A1 ILE 102 HG23 0.06 0.01 -0.45 -0.04 0.93 0.50 3ij2A1 ILE 102 HD13 0.19 0.01 -0.19 -0.04 0.88 0.85 3ij2A1 ARG 103 H -0.02 0.37 0.14 -0.55 8.46 8.39 3ij2A1 ARG 103 HA -0.53 0.26 0.37 -0.75 4.34 3.68 3ij2A1 ARG 103 HB2 -0.27 0.02 0.02 -0.04 1.90 1.63 3ij2A1 ARG 103 HB3 -0.14 0.02 0.20 -0.04 1.80 1.84 3ij2A1 ARG 103 HG2 -0.48 -0.04 0.02 -0.04 1.67 1.13 3ij2A1 ARG 103 HG3 -0.36 -0.02 -0.05 -0.04 1.67 1.20 3ij2A1 ARG 103 HD2 -0.33 -0.04 0.03 -0.04 3.22 2.84 3ij2A1 ARG 103 HD3 -0.73 -0.01 -0.01 -0.04 3.22 2.43 3ij2A1 ILE 104 H -0.10 0.42 0.43 -0.55 8.25 8.45 3ij2A1 ILE 104 HA -0.13 0.12 0.99 -0.75 4.18 4.41 3ij2A1 ILE 104 HB -0.05 -0.00 0.02 -0.04 1.89 1.82 3ij2A1 ILE 104 HG12 0.08 -0.01 0.01 -0.04 1.49 1.54 3ij2A1 ILE 104 HG13 0.03 0.04 -0.14 -0.04 1.21 1.10 3ij2A1 ILE 104 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 3ij2A1 ILE 104 HD13 0.21 0.01 -0.10 -0.04 0.88 0.96 3ij2A1 ASP 105 H -0.07 0.05 0.18 -0.55 8.40 8.02 3ij2A1 ASP 105 HA 0.06 0.09 0.38 -0.75 4.63 4.40 3ij2A1 ASP 105 HB2 -0.05 -0.13 0.09 -0.04 2.71 2.58 3ij2A1 ASP 105 HB3 -0.01 0.32 0.17 -0.04 2.70 3.14 3ij2A1 THR 106 H 0.00 0.28 0.50 -0.55 8.28 8.51 3ij2A1 THR 106 HA 0.01 0.13 0.99 -0.75 4.39 4.76 3ij2A1 THR 106 HB 0.03 0.09 -0.23 -0.04 4.32 4.16 3ij2A1 THR 106 HG23 0.01 0.04 -0.31 -0.04 1.22 0.92 3ij2A1 ALA 107 H -0.01 0.24 0.40 -0.55 8.40 8.49 3ij2A1 ALA 107 HA -0.01 0.05 0.08 -0.75 4.34 3.70 3ij2A1 ALA 107 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 3ij2A1 CYS 108 H -0.02 0.25 0.06 -0.55 8.50 8.25 3ij2A1 CYS 108 HA -0.05 0.31 1.19 -0.75 4.58 5.28 3ij2A1 CYS 108 HB2 -0.03 -0.08 -0.45 -0.04 2.97 2.37 3ij2A1 CYS 108 HB3 -0.02 0.01 -0.11 -0.04 2.97 2.82 3ij2A1 VAL 109 H -0.08 0.56 0.26 -0.55 8.24 8.43 3ij2A1 VAL 109 HA -0.06 0.11 1.01 -0.75 4.13 4.45 3ij2A1 VAL 109 HB -0.05 -0.02 -0.16 -0.04 2.12 1.85 3ij2A1 VAL 109 HG13 -0.09 0.01 -0.07 -0.04 0.97 0.78 3ij2A1 VAL 109 HG23 -0.07 0.06 -0.07 -0.04 0.95 0.83 3ij2A1 CYS 110 H -0.08 0.09 0.14 -0.55 8.50 8.11 3ij2A1 CYS 110 HA -0.17 0.14 0.35 -0.75 4.58 4.14 3ij2A1 CYS 110 HB2 -0.06 0.01 -0.05 -0.04 2.97 2.83 3ij2A1 CYS 110 HB3 -0.07 0.00 0.04 -0.04 2.97 2.90 3ij2A1 VAL 111 H -0.21 0.18 0.21 -0.55 8.24 7.87 3ij2A1 VAL 111 HA -0.08 0.12 0.88 -0.75 4.13 4.29 3ij2A1 VAL 111 HB -0.46 0.01 0.23 -0.04 2.12 1.86 3ij2A1 VAL 111 HG13 0.08 0.03 -0.07 -0.04 0.97 0.98 3ij2A1 VAL 111 HG23 -0.35 0.01 -0.06 -0.04 0.95 0.51 3ij2A1 LEU 112 H -0.00 0.09 0.16 -0.55 8.37 8.06 3ij2A1 LEU 112 HA 0.15 0.23 0.48 -0.75 4.35 4.46 3ij2A1 LEU 112 HB2 0.03 -0.02 -0.01 -0.04 1.64 1.60 3ij2A1 LEU 112 HB3 0.17 0.02 0.06 -0.04 1.64 1.85 3ij2A1 LEU 112 HG -0.22 0.00 0.03 -0.04 1.64 1.42 3ij2A1 LEU 112 HD13 -1.03 -0.00 -0.04 -0.04 0.93 -0.19 3ij2A1 LEU 112 HD23 -0.13 -0.04 -0.23 -0.04 0.89 0.45 3ij2A1 SER 113 H 0.40 0.55 0.39 -0.55 8.46 9.25 3ij2A1 SER 113 HA 0.26 0.01 0.29 -0.75 4.49 4.30 3ij2A1 SER 113 HB2 0.10 0.00 0.13 -0.04 3.95 4.14 3ij2A1 SER 113 HB3 0.15 0.10 0.19 -0.04 3.93 4.32 3ij2A1 ARG 114 H 0.04 0.08 0.14 -0.55 8.46 8.17 3ij2A1 ARG 114 HA -0.43 0.20 0.66 -0.75 4.34 4.02 3ij2A1 ARG 114 HB2 -0.18 -0.07 0.08 -0.04 1.90 1.69 3ij2A1 ARG 114 HB3 -0.36 0.14 0.11 -0.04 1.80 1.66 3ij2A1 ARG 114 HG2 -1.05 0.04 0.04 -0.04 1.67 0.66 3ij2A1 ARG 114 HG3 -1.27 -0.08 -0.05 -0.04 1.67 0.24 3ij2A1 ARG 114 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.07 3ij2A1 ARG 114 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 3ij2A1 LYS 115 H -0.27 0.42 0.33 -0.55 8.42 8.35 3ij2A1 LYS 115 HA -0.06 0.10 0.89 -0.75 4.32 4.49 3ij2A1 LYS 115 HB2 -0.09 0.01 0.08 -0.04 1.87 1.83 3ij2A1 LYS 115 HB3 -0.05 0.03 0.04 -0.04 1.79 1.77 3ij2A1 LYS 115 HG2 -0.03 -0.02 -0.24 -0.04 1.46 1.13 3ij2A1 LYS 115 HG3 -0.08 0.10 -0.50 -0.04 1.46 0.95 3ij2A1 LYS 115 HD2 -0.04 0.07 -0.13 -0.04 1.69 1.55 3ij2A1 LYS 115 HD3 -0.02 -0.05 -0.10 -0.04 1.68 1.47 3ij2A1 LYS 115 HE2 0.03 -0.06 -0.39 -0.04 2.99 2.53 3ij2A1 LYS 115 HE3 -0.00 -0.13 -0.66 -0.04 2.99 2.15 3ij2A1 ALA 116 H -0.04 0.11 0.15 -0.55 8.40 8.07 3ij2A1 ALA 116 HA -0.06 0.07 0.60 -0.75 4.34 4.19 3ij2A1 ALA 116 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 3ij2A1 THR 117 H -0.04 0.08 0.09 -0.55 8.28 7.86 3ij2A1 THR 117 HA -0.02 0.04 -0.10 -0.75 4.39 3.55 3ij2A1 THR 117 HB -0.02 0.03 0.12 -0.04 4.32 4.41 3ij2A1 THR 117 HG23 -0.02 0.15 0.01 -0.04 1.22 1.32