============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 1 1.000 -2.733 113.300 8.646 -99.200 -91.000 TYR 11 0.840 17.280 99.821 13.015 -99.200 -91.000 PHE 32 1.000 -2.174 111.509 21.547 -99.200 -91.000 PHE 33 1.000 3.493 111.924 15.596 -99.200 -91.000 TRP 35 1.040 5.459 105.472 18.644 -99.200 -91.000 TRP6 35 1.020 6.697 104.694 16.791 -99.200 -91.000 PHE 63 1.000 16.377 87.226 23.206 -99.200 -91.000 HIS 67 0.900 6.735 92.448 20.506 -99.200 -91.000 TYR 69 0.840 8.243 98.061 18.827 -99.200 -91.000 TYR 89 0.840 22.415 91.308 14.359 -99.200 -91.000 PHE 91 1.000 27.849 85.807 13.903 -99.200 -91.000 HIS 98 0.900 37.367 75.202 22.478 -99.200 -91.000 TYR 119 0.840 16.807 85.195 18.603 -99.200 -91.000 PHE 121 1.000 18.765 77.825 18.398 -99.200 -91.000 HIS 133 0.900 38.262 68.797 1.588 -99.200 -91.000 PHE 140 1.000 24.026 74.572 14.854 -99.200 -91.000 PHE 158 1.000 41.883 66.585 11.120 -99.200 -91.000 HIS 176 0.900 23.409 81.777 5.613 -99.200 -91.000 TYR 196 0.840 54.292 68.803 17.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ij9A1 PHE 1 HA -0.00 0.19 0.39 -0.75 4.62 4.44 1ij9A1 PHE 1 HB2 -0.01 0.00 0.05 -0.04 3.15 3.15 1ij9A1 PHE 1 HB3 -0.01 -0.05 0.08 -0.04 3.06 3.04 1ij9A1 PHE 1 HD2 -0.01 0.06 -0.11 -0.04 7.28 7.17 1ij9A1 PHE 1 HE2 -0.04 -0.03 -0.31 -0.04 7.38 6.97 1ij9A1 PHE 1 HZ -0.08 0.03 -0.36 -0.04 7.32 6.88 1ij9A1 LYS 2 H 0.03 0.37 0.29 -0.55 8.42 8.55 1ij9A1 LYS 2 HA -0.33 0.16 0.80 -0.75 4.32 4.19 1ij9A1 LYS 2 HB2 -0.09 -0.00 0.09 -0.04 1.87 1.83 1ij9A1 LYS 2 HB3 -0.06 0.07 -0.17 -0.04 1.79 1.59 1ij9A1 LYS 2 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1ij9A1 LYS 2 HG3 -0.02 -0.04 -0.30 -0.04 1.46 1.06 1ij9A1 LYS 2 HD2 -0.02 0.04 -0.09 -0.04 1.69 1.58 1ij9A1 LYS 2 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1ij9A1 LYS 2 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 1ij9A1 LYS 2 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.80 1ij9A1 ILE 3 H -0.17 0.21 0.18 -0.55 8.25 7.92 1ij9A1 ILE 3 HA -0.04 0.30 1.11 -0.75 4.18 4.80 1ij9A1 ILE 3 HB -0.18 -0.04 -0.15 -0.04 1.89 1.48 1ij9A1 ILE 3 HG12 -0.05 0.03 -0.28 -0.04 1.49 1.15 1ij9A1 ILE 3 HG13 0.03 0.12 -0.03 -0.04 1.21 1.28 1ij9A1 ILE 3 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1ij9A1 ILE 3 HD13 -0.08 -0.04 -0.28 -0.04 0.88 0.44 1ij9A1 GLU 4 H 0.01 0.81 0.38 -0.55 8.60 9.25 1ij9A1 GLU 4 HA -0.01 0.19 0.96 -0.75 4.29 4.68 1ij9A1 GLU 4 HB2 0.02 -0.05 -0.03 -0.04 2.09 1.98 1ij9A1 GLU 4 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1ij9A1 GLU 4 HG2 -0.00 0.05 -0.08 -0.04 2.34 2.27 1ij9A1 GLU 4 HG3 -0.00 -0.05 -0.41 -0.04 2.34 1.83 1ij9A1 THR 5 H 0.01 0.27 0.23 -0.55 8.28 8.24 1ij9A1 THR 5 HA 0.03 0.24 0.95 -0.75 4.39 4.85 1ij9A1 THR 5 HB 0.08 0.05 0.03 -0.04 4.32 4.43 1ij9A1 THR 5 HG23 -0.02 -0.03 -0.25 -0.04 1.22 0.88 1ij9A1 THR 6 H 0.06 0.46 0.20 -0.55 8.28 8.45 1ij9A1 THR 6 HA 0.06 -0.04 0.56 -0.75 4.39 4.22 1ij9A1 THR 6 HB 0.04 -0.02 0.05 -0.04 4.32 4.35 1ij9A1 THR 6 HG23 0.03 -0.00 -0.26 -0.04 1.22 0.94 1ij9A1 PRO 7 HA 0.09 0.05 0.38 -0.51 4.44 4.45 1ij9A1 PRO 7 HB2 0.14 -0.04 0.05 -0.04 2.28 2.39 1ij9A1 PRO 7 HB3 0.23 0.05 0.16 -0.04 2.02 2.42 1ij9A1 PRO 7 HG2 0.17 -0.01 -0.25 -0.04 2.03 1.89 1ij9A1 PRO 7 HG3 0.41 0.03 -0.14 -0.04 2.03 2.29 1ij9A1 PRO 7 HD2 0.03 0.13 0.32 -0.04 3.68 4.11 1ij9A1 PRO 7 HD3 0.15 0.10 0.29 -0.04 3.65 4.15 1ij9A1 GLU 8 H 0.06 0.09 0.16 -0.55 8.60 8.37 1ij9A1 GLU 8 HA 0.04 0.22 0.44 -0.75 4.29 4.24 1ij9A1 GLU 8 HB2 0.03 0.02 0.19 -0.04 2.09 2.29 1ij9A1 GLU 8 HB3 0.04 -0.09 0.23 -0.04 1.99 2.13 1ij9A1 GLU 8 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1ij9A1 GLU 8 HG3 0.03 0.02 -0.18 -0.04 2.34 2.16 1ij9A1 SER 9 H 0.06 -0.10 0.10 -0.55 8.46 7.98 1ij9A1 SER 9 HA 0.07 0.35 0.86 -0.75 4.49 5.01 1ij9A1 SER 9 HB2 0.04 -0.03 0.13 -0.04 3.95 4.05 1ij9A1 SER 9 HB3 0.03 0.10 -0.13 -0.04 3.93 3.90 1ij9A1 ARG 10 H 0.09 0.04 0.16 -0.55 8.46 8.18 1ij9A1 ARG 10 HA 0.12 0.29 0.73 -0.75 4.34 4.72 1ij9A1 ARG 10 HB2 0.05 0.04 -0.21 -0.04 1.90 1.74 1ij9A1 ARG 10 HB3 0.04 -0.06 -0.01 -0.04 1.80 1.73 1ij9A1 ARG 10 HG2 0.07 -0.01 -0.12 -0.04 1.67 1.57 1ij9A1 ARG 10 HG3 0.07 0.07 0.08 -0.04 1.67 1.85 1ij9A1 ARG 10 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 1ij9A1 ARG 10 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1ij9A1 TYR 11 H 0.19 0.69 0.32 -0.55 8.29 8.95 1ij9A1 TYR 11 HA 0.04 0.11 0.90 -0.75 4.56 4.86 1ij9A1 TYR 11 HB2 0.05 -0.00 -0.17 -0.04 3.06 2.90 1ij9A1 TYR 11 HB3 0.06 -0.02 0.04 -0.04 2.98 3.02 1ij9A1 TYR 11 HD2 0.03 -0.04 -0.22 -0.04 7.15 6.88 1ij9A1 TYR 11 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 1ij9A1 LEU 12 H -0.35 0.19 0.12 -0.55 8.37 7.78 1ij9A1 LEU 12 HA 0.10 0.23 0.85 -0.75 4.35 4.78 1ij9A1 LEU 12 HB2 -0.06 0.05 -0.02 -0.04 1.64 1.57 1ij9A1 LEU 12 HB3 -0.10 -0.05 0.12 -0.04 1.64 1.56 1ij9A1 LEU 12 HG 0.17 0.04 -0.31 -0.04 1.64 1.50 1ij9A1 LEU 12 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 1ij9A1 LEU 12 HD23 -0.24 0.03 -0.33 -0.04 0.89 0.31 1ij9A1 ALA 13 H 0.21 0.88 0.33 -0.55 8.40 9.27 1ij9A1 ALA 13 HA 0.22 0.14 0.97 -0.75 4.34 4.91 1ij9A1 ALA 13 HB3 0.22 -0.00 -0.10 -0.04 1.41 1.48 1ij9A1 GLN 14 H -0.01 0.15 0.14 -0.55 8.47 8.20 1ij9A1 GLN 14 HA -0.90 0.22 0.80 -0.75 4.36 3.72 1ij9A1 GLN 14 HB2 -0.48 -0.00 0.05 -0.04 2.15 1.67 1ij9A1 GLN 14 HB3 -0.16 -0.05 0.11 -0.04 2.02 1.88 1ij9A1 GLN 14 HG2 -0.24 0.21 -0.09 -0.04 2.40 2.23 1ij9A1 GLN 14 HG3 -0.66 0.07 0.12 -0.04 2.39 1.88 1ij9A1 GLN 14 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1ij9A1 GLN 14 HE22 -0.04 -0.05 -0.02 -0.04 7.69 7.54 1ij9A1 ILE 15 H -0.31 0.46 0.24 -0.55 8.25 8.09 1ij9A1 ILE 15 HA -0.19 -0.01 0.28 -0.75 4.18 3.52 1ij9A1 ILE 15 HB -0.19 0.00 0.07 -0.04 1.89 1.73 1ij9A1 ILE 15 HG12 -0.39 -0.02 -0.19 -0.04 1.49 0.85 1ij9A1 ILE 15 HG13 -0.24 0.03 -0.13 -0.04 1.21 0.82 1ij9A1 ILE 15 HG23 -0.23 0.04 -0.09 -0.04 0.93 0.60 1ij9A1 ILE 15 HD13 -0.78 -0.02 -0.16 -0.04 0.88 -0.12 1ij9A1 GLY 16 H -0.12 0.39 0.26 -0.55 8.43 8.41 1ij9A1 GLY 16 HA2 -0.07 -0.01 0.38 -0.51 4.01 3.80 1ij9A1 GLY 16 HA3 -0.07 0.16 0.70 -0.51 4.01 4.28 1ij9A1 ASP 17 H -0.08 0.34 -0.05 -0.55 8.40 8.06 1ij9A1 ASP 17 HA -0.04 0.18 0.73 -0.75 4.63 4.76 1ij9A1 ASP 17 HB2 -0.01 0.01 0.05 -0.04 2.71 2.71 1ij9A1 ASP 17 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 1ij9A1 SER 18 H -0.03 0.21 0.18 -0.55 8.46 8.28 1ij9A1 SER 18 HA -0.07 0.26 1.02 -0.75 4.49 4.94 1ij9A1 SER 18 HB2 -0.05 -0.00 0.05 -0.04 3.95 3.92 1ij9A1 SER 18 HB3 -0.04 -0.03 0.19 -0.04 3.93 4.01 1ij9A1 VAL 19 H -0.12 0.72 0.28 -0.55 8.24 8.58 1ij9A1 VAL 19 HA -0.15 0.17 1.03 -0.75 4.13 4.43 1ij9A1 VAL 19 HB -0.20 -0.01 0.06 -0.04 2.12 1.92 1ij9A1 VAL 19 HG13 -0.70 0.00 -0.16 -0.04 0.97 0.08 1ij9A1 VAL 19 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1ij9A1 SER 20 H -0.23 0.21 0.17 -0.55 8.46 8.06 1ij9A1 SER 20 HA -0.25 0.31 1.15 -0.75 4.49 4.95 1ij9A1 SER 20 HB2 -0.12 -0.03 0.06 -0.04 3.95 3.82 1ij9A1 SER 20 HB3 -0.14 0.02 -0.13 -0.04 3.93 3.64 1ij9A1 LEU 21 H -0.34 0.79 0.32 -0.55 8.37 8.60 1ij9A1 LEU 21 HA -0.12 0.26 0.96 -0.75 4.35 4.70 1ij9A1 LEU 21 HB2 -0.52 0.00 0.18 -0.04 1.64 1.25 1ij9A1 LEU 21 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.50 1ij9A1 LEU 21 HG -0.02 0.05 -0.06 -0.04 1.64 1.57 1ij9A1 LEU 21 HD13 -0.34 0.04 -0.27 -0.04 0.93 0.32 1ij9A1 LEU 21 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.56 1ij9A1 THR 22 H 0.03 0.51 0.29 -0.55 8.28 8.56 1ij9A1 THR 22 HA 0.08 0.33 1.23 -0.75 4.39 5.27 1ij9A1 THR 22 HB -0.01 0.00 0.01 -0.04 4.32 4.28 1ij9A1 THR 22 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 1ij9A1 CYS 23 H -0.01 0.55 0.33 -0.55 8.50 8.82 1ij9A1 CYS 23 HA -0.03 0.32 1.02 -0.75 4.58 5.14 1ij9A1 CYS 23 HB2 -0.20 -0.02 -0.21 -0.04 2.97 2.49 1ij9A1 CYS 23 HB3 -0.39 -0.13 0.08 -0.04 2.97 2.49 1ij9A1 SER 24 H 0.00 0.74 0.34 -0.55 8.46 8.99 1ij9A1 SER 24 HA 0.08 0.36 1.16 -0.75 4.49 5.33 1ij9A1 SER 24 HB2 0.03 -0.08 -0.01 -0.04 3.95 3.85 1ij9A1 SER 24 HB3 0.07 0.07 0.10 -0.04 3.93 4.13 1ij9A1 THR 25 H 0.22 0.44 0.34 -0.55 8.28 8.73 1ij9A1 THR 25 HA 0.10 0.31 1.12 -0.75 4.39 5.17 1ij9A1 THR 25 HB 0.33 0.03 -0.01 -0.04 4.32 4.63 1ij9A1 THR 25 HG23 0.21 -0.02 -0.28 -0.04 1.22 1.09 1ij9A1 THR 26 H 0.14 0.55 0.31 -0.55 8.28 8.73 1ij9A1 THR 26 HA 0.09 0.13 0.85 -0.75 4.39 4.71 1ij9A1 THR 26 HB 0.06 -0.01 0.07 -0.04 4.32 4.39 1ij9A1 THR 26 HG23 0.05 0.00 -0.18 -0.04 1.22 1.05 1ij9A1 GLY 27 H 0.07 0.16 0.13 -0.55 8.43 8.24 1ij9A1 GLY 27 HA2 0.05 0.00 0.30 -0.51 4.01 3.86 1ij9A1 GLY 27 HA3 0.13 0.27 0.74 -0.51 4.01 4.64 1ij9A1 CYS 28 H 0.05 0.15 -0.14 -0.55 8.50 8.01 1ij9A1 CYS 28 HA -0.15 0.14 0.79 -0.75 4.58 4.61 1ij9A1 CYS 28 HB2 -0.41 0.09 -0.30 -0.04 2.97 2.31 1ij9A1 CYS 28 HB3 -0.02 0.02 -0.16 -0.04 2.97 2.76 1ij9A1 GLU 29 H -0.07 0.13 0.05 -0.55 8.60 8.16 1ij9A1 GLU 29 HA -0.01 0.10 0.51 -0.75 4.29 4.15 1ij9A1 GLU 29 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.10 1ij9A1 GLU 29 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 1ij9A1 GLU 29 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 1ij9A1 GLU 29 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 1ij9A1 SER 30 H -0.05 0.02 -0.09 -0.55 8.46 7.79 1ij9A1 SER 30 HA 0.00 0.30 0.90 -0.75 4.49 4.94 1ij9A1 SER 30 HB2 -0.01 -0.07 -0.13 -0.04 3.95 3.71 1ij9A1 SER 30 HB3 -0.02 -0.05 0.17 -0.04 3.93 3.99 1ij9A1 PRO 31 HA -0.13 0.24 0.64 -0.51 4.44 4.68 1ij9A1 PRO 31 HB2 -0.60 -0.01 -0.17 -0.04 2.28 1.46 1ij9A1 PRO 31 HB3 -0.15 -0.04 -0.13 -0.04 2.02 1.66 1ij9A1 PRO 31 HG2 -0.16 0.06 -0.03 -0.04 2.03 1.86 1ij9A1 PRO 31 HG3 -0.02 0.02 -0.06 -0.04 2.03 1.93 1ij9A1 PRO 31 HD2 0.01 0.23 -0.01 -0.04 3.68 3.88 1ij9A1 PRO 31 HD3 -0.03 0.09 -0.50 -0.04 3.65 3.17 1ij9A1 PHE 32 H -0.09 0.55 0.29 -0.55 8.34 8.54 1ij9A1 PHE 32 HA -0.09 0.15 0.93 -0.75 4.62 4.86 1ij9A1 PHE 32 HB2 -0.06 0.02 0.01 -0.04 3.15 3.08 1ij9A1 PHE 32 HB3 -0.08 -0.05 0.19 -0.04 3.06 3.09 1ij9A1 PHE 32 HD2 -0.00 -0.03 -0.04 -0.04 7.28 7.17 1ij9A1 PHE 32 HE2 0.03 -0.05 -0.04 -0.04 7.38 7.29 1ij9A1 PHE 32 HZ 0.04 -0.05 -0.00 -0.04 7.32 7.27 1ij9A1 PHE 33 H -0.26 0.13 0.05 -0.55 8.34 7.71 1ij9A1 PHE 33 HA -0.24 0.36 0.83 -0.75 4.62 4.81 1ij9A1 PHE 33 HB2 -0.13 -0.05 -0.01 -0.04 3.15 2.91 1ij9A1 PHE 33 HB3 -0.20 -0.04 -0.08 -0.04 3.06 2.70 1ij9A1 PHE 33 HD2 -0.13 0.01 -0.23 -0.04 7.28 6.89 1ij9A1 PHE 33 HE2 -0.02 0.02 -0.39 -0.04 7.38 6.94 1ij9A1 PHE 33 HZ 0.02 0.07 -0.26 -0.04 7.32 7.11 1ij9A1 SER 34 H -0.16 0.32 0.26 -0.55 8.46 8.33 1ij9A1 SER 34 HA 0.00 0.03 0.72 -0.75 4.49 4.48 1ij9A1 SER 34 HB2 -0.01 0.06 -0.14 -0.04 3.95 3.83 1ij9A1 SER 34 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 1ij9A1 TRP 35 H 0.34 0.12 0.15 -0.55 7.97 8.03 1ij9A1 TRP 35 HA 0.05 0.49 1.08 -0.75 4.62 5.48 1ij9A1 TRP 35 HB2 0.02 -0.05 -0.01 -0.04 3.23 3.15 1ij9A1 TRP 35 HB3 0.07 -0.01 -0.02 -0.04 3.23 3.23 1ij9A1 TRP 35 HD1 -0.04 -0.02 -0.17 -0.04 7.22 6.95 1ij9A1 TRP 35 HE1 -0.14 -0.07 -0.29 -0.04 10.20 9.65 1ij9A1 TRP 35 HE3 0.08 -0.03 -0.29 -0.04 7.59 7.32 1ij9A1 TRP 35 HZ2 -0.17 0.11 -0.28 -0.04 7.44 7.07 1ij9A1 TRP 35 HZ3 0.01 0.04 -0.23 -0.04 7.13 6.92 1ij9A1 TRP 35 HH2 -0.08 0.06 -0.42 -0.04 7.19 6.71 1ij9A1 ARG 36 H 0.35 0.35 0.30 -0.55 8.46 8.91 1ij9A1 ARG 36 HA 0.14 0.02 0.45 -0.75 4.34 4.20 1ij9A1 ARG 36 HB2 0.06 -0.04 0.14 -0.04 1.90 2.02 1ij9A1 ARG 36 HB3 0.09 0.14 -0.25 -0.04 1.80 1.74 1ij9A1 ARG 36 HG2 0.06 0.03 -0.16 -0.04 1.67 1.56 1ij9A1 ARG 36 HG3 0.04 0.04 -0.46 -0.04 1.67 1.24 1ij9A1 ARG 36 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1ij9A1 ARG 36 HD3 0.04 -0.01 -0.14 -0.04 3.22 3.06 1ij9A1 THR 37 H -0.03 0.12 0.19 -0.55 8.28 8.02 1ij9A1 THR 37 HA -0.15 0.29 0.89 -0.75 4.39 4.66 1ij9A1 THR 37 HB -0.42 -0.04 0.10 -0.04 4.32 3.91 1ij9A1 THR 37 HG23 -0.53 0.06 -0.10 -0.04 1.22 0.61 1ij9A1 GLN 38 H -0.07 0.25 0.24 -0.55 8.47 8.36 1ij9A1 GLN 38 HA -0.00 0.11 0.38 -0.75 4.36 4.09 1ij9A1 GLN 38 HB2 0.01 -0.10 0.20 -0.04 2.15 2.22 1ij9A1 GLN 38 HB3 0.01 0.05 -0.02 -0.04 2.02 2.02 1ij9A1 GLN 38 HG2 0.01 0.11 0.11 -0.04 2.40 2.59 1ij9A1 GLN 38 HG3 0.02 -0.03 0.08 -0.04 2.39 2.42 1ij9A1 GLN 38 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1ij9A1 GLN 38 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1ij9A1 ILE 39 H -0.03 0.02 -0.15 -0.55 8.25 7.54 1ij9A1 ILE 39 HA -0.00 0.21 0.70 -0.75 4.18 4.33 1ij9A1 ILE 39 HB 0.01 0.06 0.01 -0.04 1.89 1.93 1ij9A1 ILE 39 HG12 0.05 -0.09 0.03 -0.04 1.49 1.44 1ij9A1 ILE 39 HG13 -0.03 -0.04 -0.11 -0.04 1.21 0.99 1ij9A1 ILE 39 HG23 0.02 0.00 -0.02 -0.04 0.93 0.89 1ij9A1 ILE 39 HD13 0.13 0.02 -0.04 -0.04 0.88 0.95 1ij9A1 ASP 40 H -0.06 0.12 -0.54 -0.55 8.40 7.37 1ij9A1 ASP 40 HA -0.04 -0.08 0.36 -0.75 4.63 4.12 1ij9A1 ASP 40 HB2 -0.01 0.19 -0.06 -0.04 2.71 2.80 1ij9A1 ASP 40 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.69 1ij9A1 SER 41 H -0.12 0.13 0.10 -0.55 8.46 8.02 1ij9A1 SER 41 HA -0.02 0.19 0.66 -0.75 4.49 4.56 1ij9A1 SER 41 HB2 -0.02 0.03 0.06 -0.04 3.95 3.99 1ij9A1 SER 41 HB3 -0.04 0.03 -0.20 -0.04 3.93 3.67 1ij9A1 PRO 42 HA 0.02 -0.02 0.41 -0.51 4.44 4.34 1ij9A1 PRO 42 HB2 0.03 -0.03 0.02 -0.04 2.28 2.25 1ij9A1 PRO 42 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 1ij9A1 PRO 42 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 1ij9A1 PRO 42 HG3 0.02 0.05 0.07 -0.04 2.03 2.14 1ij9A1 PRO 42 HD2 0.00 0.11 0.20 -0.04 3.68 3.96 1ij9A1 PRO 42 HD3 0.01 0.14 0.16 -0.04 3.65 3.91 1ij9A1 LEU 43 H 0.04 0.11 0.18 -0.55 8.37 8.15 1ij9A1 LEU 43 HA 0.19 0.12 0.41 -0.75 4.35 4.32 1ij9A1 LEU 43 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 1ij9A1 LEU 43 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 1ij9A1 LEU 43 HG 0.08 0.00 0.05 -0.04 1.64 1.73 1ij9A1 LEU 43 HD13 0.05 0.03 -0.11 -0.04 0.93 0.85 1ij9A1 LEU 43 HD23 0.23 0.03 -0.17 -0.04 0.89 0.94 1ij9A1 ASN 44 H 0.03 -0.00 -0.20 -0.55 8.53 7.81 1ij9A1 ASN 44 HA 0.01 -0.01 0.22 -0.75 4.76 4.22 1ij9A1 ASN 44 HB2 0.09 0.24 -0.11 -0.04 2.88 3.07 1ij9A1 ASN 44 HB3 0.03 -0.06 0.06 -0.04 2.79 2.78 1ij9A1 ASN 44 HD21 0.10 -0.06 -0.09 -0.04 7.03 6.94 1ij9A1 ASN 44 HD22 0.16 0.27 -0.25 -0.04 7.74 7.88 1ij9A1 GLY 45 H -0.05 0.13 -0.13 -0.55 8.43 7.83 1ij9A1 GLY 45 HA2 -0.13 0.19 0.51 -0.51 4.01 4.08 1ij9A1 GLY 45 HA3 -0.21 0.02 0.00 -0.51 4.01 3.31 1ij9A1 LYS 46 H -0.17 0.75 0.29 -0.55 8.42 8.73 1ij9A1 LYS 46 HA -0.10 0.10 0.91 -0.75 4.32 4.48 1ij9A1 LYS 46 HB2 -0.08 0.00 0.04 -0.04 1.87 1.79 1ij9A1 LYS 46 HB3 -0.11 0.04 0.20 -0.04 1.79 1.88 1ij9A1 LYS 46 HG2 -0.08 0.07 -0.34 -0.04 1.46 1.07 1ij9A1 LYS 46 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.38 1ij9A1 LYS 46 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1ij9A1 LYS 46 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 1ij9A1 LYS 46 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1ij9A1 LYS 46 HE3 -0.05 0.02 -0.09 -0.04 2.99 2.84 1ij9A1 VAL 47 H -0.09 0.15 0.20 -0.55 8.24 7.95 1ij9A1 VAL 47 HA -0.23 0.28 0.82 -0.75 4.13 4.24 1ij9A1 VAL 47 HB -0.01 0.01 0.10 -0.04 2.12 2.17 1ij9A1 VAL 47 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1ij9A1 VAL 47 HG23 -0.14 0.00 -0.07 -0.04 0.95 0.70 1ij9A1 THR 48 H -0.08 0.25 0.17 -0.55 8.28 8.08 1ij9A1 THR 48 HA -0.01 0.16 0.91 -0.75 4.39 4.69 1ij9A1 THR 48 HB -0.06 -0.01 0.17 -0.04 4.32 4.38 1ij9A1 THR 48 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 1ij9A1 ASN 49 H 0.03 0.18 0.08 -0.55 8.53 8.27 1ij9A1 ASN 49 HA 0.02 0.15 0.78 -0.75 4.76 4.96 1ij9A1 ASN 49 HB2 0.09 -0.00 0.17 -0.04 2.88 3.09 1ij9A1 ASN 49 HB3 0.16 0.08 -0.02 -0.04 2.79 2.98 1ij9A1 ASN 49 HD21 0.00 0.10 -0.02 -0.04 7.03 7.07 1ij9A1 ASN 49 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 1ij9A1 GLU 50 H 0.02 0.90 0.31 -0.55 8.60 9.29 1ij9A1 GLU 50 HA 0.05 0.10 0.89 -0.75 4.29 4.58 1ij9A1 GLU 50 HB2 0.01 0.02 -0.14 -0.04 2.09 1.94 1ij9A1 GLU 50 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 1ij9A1 GLU 50 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 1ij9A1 GLU 50 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 1ij9A1 GLY 51 H 0.07 0.18 0.08 -0.55 8.43 8.21 1ij9A1 GLY 51 HA2 0.07 0.06 0.39 -0.51 4.01 4.03 1ij9A1 GLY 51 HA3 0.07 0.02 0.55 -0.51 4.01 4.14 1ij9A1 THR 52 H 0.10 0.16 0.25 -0.55 8.28 8.24 1ij9A1 THR 52 HA 0.31 0.21 0.82 -0.75 4.39 4.97 1ij9A1 THR 52 HB 0.18 -0.03 0.32 -0.04 4.32 4.75 1ij9A1 THR 52 HG23 0.08 -0.01 0.00 -0.04 1.22 1.26 1ij9A1 THR 53 H 0.11 0.32 -0.41 -0.55 8.28 7.75 1ij9A1 THR 53 HA -0.20 0.35 1.03 -0.75 4.39 4.81 1ij9A1 THR 53 HB -0.01 0.07 0.12 -0.04 4.32 4.46 1ij9A1 THR 53 HG23 -0.06 -0.02 -0.20 -0.04 1.22 0.90 1ij9A1 SER 54 H -0.62 0.71 0.33 -0.55 8.46 8.33 1ij9A1 SER 54 HA -0.13 0.15 0.82 -0.75 4.49 4.57 1ij9A1 SER 54 HB2 -0.75 -0.02 -0.09 -0.04 3.95 3.05 1ij9A1 SER 54 HB3 -0.66 0.04 0.06 -0.04 3.93 3.33 1ij9A1 THR 55 H -0.04 0.21 0.09 -0.55 8.28 8.00 1ij9A1 THR 55 HA -0.06 0.40 1.22 -0.75 4.39 5.19 1ij9A1 THR 55 HB -0.09 -0.00 0.12 -0.04 4.32 4.30 1ij9A1 THR 55 HG23 -0.14 -0.00 -0.30 -0.04 1.22 0.74 1ij9A1 LEU 56 H -0.56 0.77 0.29 -0.55 8.37 8.31 1ij9A1 LEU 56 HA -0.60 0.17 0.70 -0.75 4.35 3.87 1ij9A1 LEU 56 HB2 -2.34 -0.05 -0.05 -0.04 1.64 -0.85 1ij9A1 LEU 56 HB3 -1.30 -0.00 0.15 -0.04 1.64 0.44 1ij9A1 LEU 56 HG -0.71 0.02 -0.36 -0.04 1.64 0.54 1ij9A1 LEU 56 HD13 -0.52 0.00 -0.34 -0.04 0.93 0.02 1ij9A1 LEU 56 HD23 -0.95 0.00 -0.15 -0.04 0.89 -0.25 1ij9A1 THR 57 H -0.30 0.73 0.28 -0.55 8.28 8.45 1ij9A1 THR 57 HA -0.26 0.33 1.25 -0.75 4.39 4.96 1ij9A1 THR 57 HB -0.15 -0.04 0.14 -0.04 4.32 4.23 1ij9A1 THR 57 HG23 -0.12 -0.00 -0.27 -0.04 1.22 0.78 1ij9A1 MET 58 H -0.23 0.70 0.30 -0.55 8.47 8.69 1ij9A1 MET 58 HA -0.14 0.15 0.92 -0.75 4.52 4.69 1ij9A1 MET 58 HB2 -0.18 -0.07 0.16 -0.04 2.15 2.02 1ij9A1 MET 58 HB3 -0.11 0.02 -0.01 -0.04 2.03 1.89 1ij9A1 MET 58 HG2 -0.19 0.27 -0.11 -0.04 2.63 2.55 1ij9A1 MET 58 HG3 -0.36 -0.13 -0.27 -0.04 2.56 1.76 1ij9A1 MET 58 HE3 -0.30 -0.01 -0.08 -0.04 2.10 1.67 1ij9A1 ASN 59 H -0.09 0.30 -0.00 -0.55 8.53 8.19 1ij9A1 ASN 59 HA -0.07 0.09 0.60 -0.75 4.76 4.63 1ij9A1 ASN 59 HB2 -0.08 0.00 -0.23 -0.04 2.88 2.53 1ij9A1 ASN 59 HB3 -0.07 -0.00 -0.01 -0.04 2.79 2.67 1ij9A1 ASN 59 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.89 1ij9A1 ASN 59 HD22 -0.05 -0.02 -0.07 -0.04 7.74 7.56 1ij9A1 PRO 60 HA -0.06 0.26 0.30 -0.51 4.44 4.43 1ij9A1 PRO 60 HB2 -0.06 -0.01 -0.01 -0.04 2.28 2.16 1ij9A1 PRO 60 HB3 -0.05 0.07 0.03 -0.04 2.02 2.03 1ij9A1 PRO 60 HG2 -0.05 -0.01 -0.05 -0.04 2.03 1.87 1ij9A1 PRO 60 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 1ij9A1 PRO 60 HD2 -0.04 0.06 0.31 -0.04 3.68 3.98 1ij9A1 PRO 60 HD3 -0.04 0.09 0.16 -0.04 3.65 3.82 1ij9A1 VAL 61 H -0.07 0.50 0.14 -0.55 8.24 8.26 1ij9A1 VAL 61 HA -0.07 0.08 0.40 -0.75 4.13 3.79 1ij9A1 VAL 61 HB -0.09 -0.13 0.05 -0.04 2.12 1.91 1ij9A1 VAL 61 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.69 1ij9A1 VAL 61 HG23 -0.06 0.14 -0.08 -0.04 0.95 0.91 1ij9A1 SER 62 H -0.07 0.21 0.19 -0.55 8.46 8.24 1ij9A1 SER 62 HA -0.30 0.17 0.67 -0.75 4.49 4.28 1ij9A1 SER 62 HB2 -0.08 -0.05 0.15 -0.04 3.95 3.93 1ij9A1 SER 62 HB3 -0.07 0.22 -0.21 -0.04 3.93 3.83 1ij9A1 PHE 63 H -0.17 0.23 0.13 -0.55 8.34 7.97 1ij9A1 PHE 63 HA -0.12 0.10 0.33 -0.75 4.62 4.18 1ij9A1 PHE 63 HB2 -0.09 0.04 0.09 -0.04 3.15 3.15 1ij9A1 PHE 63 HB3 -0.13 0.04 0.11 -0.04 3.06 3.04 1ij9A1 PHE 63 HD2 -0.28 0.03 0.01 -0.04 7.28 7.00 1ij9A1 PHE 63 HE2 -0.90 0.01 -0.11 -0.04 7.38 6.33 1ij9A1 PHE 63 HZ -0.22 -0.02 -0.30 -0.04 7.32 6.74 1ij9A1 GLY 64 H 0.06 0.02 -0.45 -0.55 8.43 7.51 1ij9A1 GLY 64 HA2 0.12 0.13 0.44 -0.51 4.01 4.20 1ij9A1 GLY 64 HA3 0.11 0.04 0.21 -0.51 4.01 3.86 1ij9A1 ASN 65 H 0.05 0.38 -0.33 -0.55 8.53 8.08 1ij9A1 ASN 65 HA 0.37 0.26 0.68 -0.75 4.76 5.33 1ij9A1 ASN 65 HB2 0.04 0.02 0.06 -0.04 2.88 2.96 1ij9A1 ASN 65 HB3 0.13 -0.00 0.11 -0.04 2.79 2.99 1ij9A1 ASN 65 HD21 0.03 0.32 0.03 -0.04 7.03 7.37 1ij9A1 ASN 65 HD22 0.20 0.16 -0.11 -0.04 7.74 7.95 1ij9A1 GLU 66 H -0.06 0.24 -0.48 -0.55 8.60 7.75 1ij9A1 GLU 66 HA 0.04 0.24 0.60 -0.75 4.29 4.41 1ij9A1 GLU 66 HB2 0.04 -0.10 0.08 -0.04 2.09 2.06 1ij9A1 GLU 66 HB3 -0.09 0.08 0.23 -0.04 1.99 2.17 1ij9A1 GLU 66 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 1ij9A1 GLU 66 HG3 0.08 0.04 0.14 -0.04 2.34 2.55 1ij9A1 HIS 67 H 0.08 0.53 0.07 -0.55 8.41 8.54 1ij9A1 HIS 67 HA -0.06 0.15 0.75 -0.75 4.63 4.71 1ij9A1 HIS 67 HB2 -0.72 0.05 -0.19 -0.04 3.26 2.36 1ij9A1 HIS 67 HB3 -0.28 -0.22 0.08 -0.04 3.20 2.74 1ij9A1 HIS 67 HD2 -0.04 0.14 -0.22 -0.04 6.97 6.81 1ij9A1 HIS 67 HE1 -0.01 -0.04 -0.08 -0.04 7.75 7.57 1ij9A1 SER 68 H 0.00 0.10 0.15 -0.55 8.46 8.16 1ij9A1 SER 68 HA 0.09 0.19 0.97 -0.75 4.49 4.99 1ij9A1 SER 68 HB2 0.02 -0.09 0.21 -0.04 3.95 4.05 1ij9A1 SER 68 HB3 0.05 0.05 -0.02 -0.04 3.93 3.97 1ij9A1 TYR 69 H 0.29 0.54 0.23 -0.55 8.29 8.80 1ij9A1 TYR 69 HA 0.16 0.11 0.78 -0.75 4.56 4.86 1ij9A1 TYR 69 HB2 0.21 0.06 0.13 -0.04 3.06 3.43 1ij9A1 TYR 69 HB3 0.41 -0.02 -0.06 -0.04 2.98 3.27 1ij9A1 TYR 69 HD2 0.10 0.01 -0.06 -0.04 7.15 7.16 1ij9A1 TYR 69 HE2 0.03 0.11 0.02 -0.04 6.85 6.96 1ij9A1 LEU 70 H 0.25 0.80 0.38 -0.55 8.37 9.25 1ij9A1 LEU 70 HA 0.06 0.18 0.97 -0.75 4.35 4.80 1ij9A1 LEU 70 HB2 0.06 0.07 0.05 -0.04 1.64 1.78 1ij9A1 LEU 70 HB3 0.00 0.02 -0.15 -0.04 1.64 1.47 1ij9A1 LEU 70 HG 0.05 -0.04 -0.37 -0.04 1.64 1.25 1ij9A1 LEU 70 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1ij9A1 LEU 70 HD23 0.01 0.00 -0.21 -0.04 0.89 0.65 1ij9A1 CYS 71 H -0.21 0.72 0.29 -0.55 8.50 8.75 1ij9A1 CYS 71 HA -0.98 0.10 0.76 -0.75 4.58 3.71 1ij9A1 CYS 71 HB2 -2.05 -0.04 -0.06 -0.04 2.97 0.78 1ij9A1 CYS 71 HB3 -0.52 0.13 0.11 -0.04 2.97 2.64 1ij9A1 THR 72 H -0.34 0.47 0.30 -0.55 8.28 8.16 1ij9A1 THR 72 HA -0.10 0.33 1.13 -0.75 4.39 4.99 1ij9A1 THR 72 HB -0.05 -0.01 0.14 -0.04 4.32 4.35 1ij9A1 THR 72 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 1ij9A1 ALA 73 H -0.05 0.60 0.23 -0.55 8.40 8.63 1ij9A1 ALA 73 HA -0.23 0.25 0.90 -0.75 4.34 4.50 1ij9A1 ALA 73 HB3 -0.07 -0.01 -0.14 -0.04 1.41 1.15 1ij9A1 THR 74 H -0.06 0.55 0.23 -0.55 8.28 8.45 1ij9A1 THR 74 HA 0.07 0.34 1.03 -0.75 4.39 5.08 1ij9A1 THR 74 HB 0.13 -0.02 0.13 -0.04 4.32 4.52 1ij9A1 THR 74 HG23 0.01 -0.02 -0.29 -0.04 1.22 0.87 1ij9A1 CYS 75 H -0.03 0.84 0.07 -0.55 8.50 8.83 1ij9A1 CYS 75 HA -0.16 0.14 0.78 -0.75 4.58 4.59 1ij9A1 CYS 75 HB2 -0.60 0.02 -0.21 -0.04 2.97 2.14 1ij9A1 CYS 75 HB3 -0.76 0.01 0.12 -0.04 2.97 2.30 1ij9A1 GLU 76 H -0.08 0.23 -0.05 -0.55 8.60 8.16 1ij9A1 GLU 76 HA -0.06 0.05 0.35 -0.75 4.29 3.88 1ij9A1 GLU 76 HB2 -0.11 0.17 -0.01 -0.04 2.09 2.10 1ij9A1 GLU 76 HB3 -0.06 0.00 0.20 -0.04 1.99 2.09 1ij9A1 GLU 76 HG2 -0.06 0.03 0.05 -0.04 2.34 2.31 1ij9A1 GLU 76 HG3 -0.09 -0.04 -0.08 -0.04 2.34 2.09 1ij9A1 SER 77 H -0.06 0.17 0.33 -0.55 8.46 8.36 1ij9A1 SER 77 HA -0.02 0.22 0.86 -0.75 4.49 4.80 1ij9A1 SER 77 HB2 -0.01 0.01 0.11 -0.04 3.95 4.01 1ij9A1 SER 77 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.86 1ij9A1 ARG 78 H -0.04 0.39 0.05 -0.55 8.46 8.31 1ij9A1 ARG 78 HA 0.05 0.16 0.83 -0.75 4.34 4.63 1ij9A1 ARG 78 HB2 0.05 0.02 0.11 -0.04 1.90 2.03 1ij9A1 ARG 78 HB3 0.20 0.07 0.03 -0.04 1.80 2.06 1ij9A1 ARG 78 HG2 0.04 0.03 -0.07 -0.04 1.67 1.63 1ij9A1 ARG 78 HG3 -0.01 -0.12 0.04 -0.04 1.67 1.54 1ij9A1 ARG 78 HD2 0.03 0.03 0.03 -0.04 3.22 3.28 1ij9A1 ARG 78 HD3 0.11 0.04 0.01 -0.04 3.22 3.34 1ij9A1 LYS 79 H 0.08 0.21 0.20 -0.55 8.42 8.35 1ij9A1 LYS 79 HA 0.11 0.32 1.03 -0.75 4.32 5.03 1ij9A1 LYS 79 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.82 1ij9A1 LYS 79 HB3 0.03 0.02 -0.10 -0.04 1.79 1.69 1ij9A1 LYS 79 HG2 0.04 0.02 -0.23 -0.04 1.46 1.25 1ij9A1 LYS 79 HG3 0.03 0.02 -0.25 -0.04 1.46 1.22 1ij9A1 LYS 79 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 1ij9A1 LYS 79 HD3 0.03 0.01 -0.14 -0.04 1.68 1.54 1ij9A1 LYS 79 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1ij9A1 LYS 79 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1ij9A1 LEU 80 H 0.02 0.52 0.27 -0.55 8.37 8.63 1ij9A1 LEU 80 HA -0.07 0.14 0.86 -0.75 4.35 4.52 1ij9A1 LEU 80 HB2 -0.23 -0.02 -0.00 -0.04 1.64 1.34 1ij9A1 LEU 80 HB3 -0.21 0.02 -0.02 -0.04 1.64 1.39 1ij9A1 LEU 80 HG -0.42 -0.04 -0.39 -0.04 1.64 0.75 1ij9A1 LEU 80 HD13 -0.85 0.04 -0.22 -0.04 0.93 -0.14 1ij9A1 LEU 80 HD23 -0.14 0.08 0.07 -0.04 0.89 0.87 1ij9A1 GLU 81 H -0.06 0.24 0.20 -0.55 8.60 8.42 1ij9A1 GLU 81 HA -0.08 0.39 1.08 -0.75 4.29 4.93 1ij9A1 GLU 81 HB2 -0.03 -0.04 -0.19 -0.04 2.09 1.79 1ij9A1 GLU 81 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 1ij9A1 GLU 81 HG2 -0.03 -0.05 -0.16 -0.04 2.34 2.06 1ij9A1 GLU 81 HG3 -0.05 0.10 -0.12 -0.04 2.34 2.24 1ij9A1 LYS 82 H -0.09 0.59 0.23 -0.55 8.42 8.59 1ij9A1 LYS 82 HA -0.03 0.04 0.61 -0.75 4.32 4.19 1ij9A1 LYS 82 HB2 -0.06 0.02 -0.27 -0.04 1.87 1.51 1ij9A1 LYS 82 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.61 1ij9A1 LYS 82 HG2 -0.01 0.16 -0.02 -0.04 1.46 1.55 1ij9A1 LYS 82 HG3 -0.02 -0.04 0.16 -0.04 1.46 1.52 1ij9A1 LYS 82 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.59 1ij9A1 LYS 82 HD3 -0.02 -0.08 -0.16 -0.04 1.68 1.38 1ij9A1 LYS 82 HE2 -0.01 -0.05 0.09 -0.04 2.99 2.97 1ij9A1 LYS 82 HE3 -0.01 -0.04 0.11 -0.04 2.99 3.01 1ij9A1 GLY 83 H 0.01 0.12 0.16 -0.55 8.43 8.17 1ij9A1 GLY 83 HA2 0.07 0.30 1.10 -0.51 4.01 4.97 1ij9A1 GLY 83 HA3 0.06 -0.06 0.28 -0.51 4.01 3.78 1ij9A1 ILE 84 H 0.18 0.63 0.22 -0.55 8.25 8.73 1ij9A1 ILE 84 HA 0.12 0.18 0.60 -0.75 4.18 4.32 1ij9A1 ILE 84 HB 0.26 -0.07 0.03 -0.04 1.89 2.07 1ij9A1 ILE 84 HG12 0.12 0.16 -0.26 -0.04 1.49 1.47 1ij9A1 ILE 84 HG13 0.15 -0.04 -0.62 -0.04 1.21 0.66 1ij9A1 ILE 84 HG23 0.16 -0.03 -0.41 -0.04 0.93 0.60 1ij9A1 ILE 84 HD13 0.20 -0.03 -0.20 -0.04 0.88 0.81 1ij9A1 GLN 85 H 0.11 0.61 0.15 -0.55 8.47 8.79 1ij9A1 GLN 85 HA 0.12 0.02 0.86 -0.75 4.36 4.60 1ij9A1 GLN 85 HB2 0.07 -0.01 0.12 -0.04 2.15 2.29 1ij9A1 GLN 85 HB3 0.08 0.02 0.26 -0.04 2.02 2.34 1ij9A1 GLN 85 HG2 0.08 0.05 -0.31 -0.04 2.40 2.17 1ij9A1 GLN 85 HG3 0.06 -0.03 -0.06 -0.04 2.39 2.32 1ij9A1 GLN 85 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.89 1ij9A1 GLN 85 HE22 0.04 0.02 -0.09 -0.04 7.69 7.61 1ij9A1 VAL 86 H 0.17 0.69 0.47 -0.55 8.24 9.02 1ij9A1 VAL 86 HA 0.20 0.16 1.10 -0.75 4.13 4.84 1ij9A1 VAL 86 HB 0.30 0.12 0.34 -0.04 2.12 2.83 1ij9A1 VAL 86 HG13 0.17 -0.03 -0.15 -0.04 0.97 0.92 1ij9A1 VAL 86 HG23 0.23 -0.01 -0.07 -0.04 0.95 1.06 1ij9A1 GLU 87 H 0.16 0.70 0.40 -0.55 8.60 9.31 1ij9A1 GLU 87 HA 0.11 0.12 0.92 -0.75 4.29 4.69 1ij9A1 GLU 87 HB2 0.09 -0.03 0.08 -0.04 2.09 2.18 1ij9A1 GLU 87 HB3 0.09 0.04 0.02 -0.04 1.99 2.10 1ij9A1 GLU 87 HG2 0.07 0.05 -0.17 -0.04 2.34 2.24 1ij9A1 GLU 87 HG3 0.08 0.00 -0.24 -0.04 2.34 2.14 1ij9A1 ILE 88 H 0.17 0.13 0.15 -0.55 8.25 8.14 1ij9A1 ILE 88 HA 0.14 0.54 1.07 -0.75 4.18 5.18 1ij9A1 ILE 88 HB -0.05 -0.07 -0.06 -0.04 1.89 1.67 1ij9A1 ILE 88 HG12 0.16 -0.01 0.02 -0.04 1.49 1.62 1ij9A1 ILE 88 HG13 0.32 -0.01 -0.23 -0.04 1.21 1.25 1ij9A1 ILE 88 HG23 0.02 0.02 -0.31 -0.04 0.93 0.62 1ij9A1 ILE 88 HD13 -0.15 0.01 -0.21 -0.04 0.88 0.49 1ij9A1 TYR 89 H -0.08 0.33 0.32 -0.55 8.29 8.31 1ij9A1 TYR 89 HA 0.24 0.15 0.50 -0.75 4.56 4.69 1ij9A1 TYR 89 HB2 0.01 0.13 0.12 -0.04 3.06 3.29 1ij9A1 TYR 89 HB3 0.03 0.02 -0.35 -0.04 2.98 2.64 1ij9A1 TYR 89 HD2 0.06 0.03 -0.42 -0.04 7.15 6.78 1ij9A1 TYR 89 HE2 0.07 0.04 -0.27 -0.04 6.85 6.66 1ij9A1 SER 90 H 0.29 0.85 0.36 -0.55 8.46 9.42 1ij9A1 SER 90 HA -0.04 0.11 0.97 -0.75 4.49 4.78 1ij9A1 SER 90 HB2 0.05 -0.08 -0.09 -0.04 3.95 3.79 1ij9A1 SER 90 HB3 0.23 -0.16 0.04 -0.04 3.93 4.00 1ij9A1 PHE 91 H 0.19 0.14 -0.00 -0.55 8.34 8.12 1ij9A1 PHE 91 HA 0.09 0.16 0.54 -0.75 4.62 4.66 1ij9A1 PHE 91 HB2 0.25 -0.03 -0.33 -0.04 3.15 3.00 1ij9A1 PHE 91 HB3 0.21 0.02 0.03 -0.04 3.06 3.28 1ij9A1 PHE 91 HD2 0.06 0.07 -0.13 -0.04 7.28 7.24 1ij9A1 PHE 91 HE2 0.01 -0.08 -0.37 -0.04 7.38 6.91 1ij9A1 PHE 91 HZ 0.00 0.07 -0.22 -0.04 7.32 7.13 1ij9A1 PRO 92 HA -0.01 0.08 0.51 -0.51 4.44 4.50 1ij9A1 PRO 92 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1ij9A1 PRO 92 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 1ij9A1 PRO 92 HG2 0.02 -0.02 0.12 -0.04 2.03 2.11 1ij9A1 PRO 92 HG3 0.03 -0.02 0.08 -0.04 2.03 2.08 1ij9A1 PRO 92 HD2 0.15 0.42 0.10 -0.04 3.68 4.30 1ij9A1 PRO 92 HD3 0.09 -0.09 0.12 -0.04 3.65 3.72 1ij9A1 LYS 93 H -0.07 0.22 -0.01 -0.55 8.42 8.02 1ij9A1 LYS 93 HA -0.11 0.22 1.06 -0.75 4.32 4.74 1ij9A1 LYS 93 HB2 -0.05 0.08 0.04 -0.04 1.87 1.91 1ij9A1 LYS 93 HB3 -0.04 0.00 -0.05 -0.04 1.79 1.67 1ij9A1 LYS 93 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1ij9A1 LYS 93 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.36 1ij9A1 LYS 93 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1ij9A1 LYS 93 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 1ij9A1 LYS 93 HE2 0.01 0.02 -0.12 -0.04 2.99 2.86 1ij9A1 LYS 93 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 1ij9A1 ASP 94 H -0.09 0.07 0.14 -0.55 8.40 7.98 1ij9A1 ASP 94 HA -0.15 0.05 0.39 -0.75 4.63 4.17 1ij9A1 ASP 94 HB2 -0.06 -0.05 0.11 -0.04 2.71 2.67 1ij9A1 ASP 94 HB3 -0.06 0.12 0.04 -0.04 2.70 2.77 1ij9A1 PRO 95 HA 0.01 0.25 0.64 -0.51 4.44 4.84 1ij9A1 PRO 95 HB2 0.01 -0.05 -0.14 -0.04 2.28 2.05 1ij9A1 PRO 95 HB3 0.04 0.01 -0.12 -0.04 2.02 1.90 1ij9A1 PRO 95 HG2 0.03 0.08 -0.08 -0.04 2.03 2.02 1ij9A1 PRO 95 HG3 0.05 0.05 -0.06 -0.04 2.03 2.02 1ij9A1 PRO 95 HD2 -0.03 0.04 -0.13 -0.04 3.68 3.52 1ij9A1 PRO 95 HD3 -0.07 0.05 -0.01 -0.04 3.65 3.59 1ij9A1 GLU 96 H 0.02 0.58 0.37 -0.55 8.60 9.02 1ij9A1 GLU 96 HA -0.09 0.17 0.96 -0.75 4.29 4.58 1ij9A1 GLU 96 HB2 0.07 -0.04 0.10 -0.04 2.09 2.18 1ij9A1 GLU 96 HB3 -0.30 0.02 -0.07 -0.04 1.99 1.60 1ij9A1 GLU 96 HG2 -0.05 0.06 -0.07 -0.04 2.34 2.24 1ij9A1 GLU 96 HG3 0.01 0.06 -0.18 -0.04 2.34 2.19 1ij9A1 ILE 97 H -0.17 0.21 0.13 -0.55 8.25 7.87 1ij9A1 ILE 97 HA -0.04 0.21 0.95 -0.75 4.18 4.55 1ij9A1 ILE 97 HB -0.07 0.02 0.06 -0.04 1.89 1.86 1ij9A1 ILE 97 HG12 -0.02 -0.01 -0.20 -0.04 1.49 1.22 1ij9A1 ILE 97 HG13 -0.04 -0.05 -0.26 -0.04 1.21 0.82 1ij9A1 ILE 97 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1ij9A1 ILE 97 HD13 -0.03 0.03 -0.32 -0.04 0.88 0.52 1ij9A1 HIS 98 H 0.08 0.72 0.30 -0.55 8.41 8.97 1ij9A1 HIS 98 HA 0.02 0.16 1.00 -0.75 4.63 5.05 1ij9A1 HIS 98 HB2 0.02 0.02 0.14 -0.04 3.26 3.40 1ij9A1 HIS 98 HB3 0.02 0.04 -0.08 -0.04 3.20 3.13 1ij9A1 HIS 98 HD2 0.01 0.02 -0.05 -0.04 6.97 6.91 1ij9A1 HIS 98 HE1 0.01 -0.02 -0.13 -0.04 7.75 7.56 1ij9A1 LEU 99 H 0.07 0.20 0.14 -0.55 8.37 8.24 1ij9A1 LEU 99 HA 0.08 0.15 0.80 -0.75 4.35 4.63 1ij9A1 LEU 99 HB2 0.05 0.05 0.17 -0.04 1.64 1.87 1ij9A1 LEU 99 HB3 0.05 0.03 0.07 -0.04 1.64 1.75 1ij9A1 LEU 99 HG 0.04 -0.03 -0.10 -0.04 1.64 1.50 1ij9A1 LEU 99 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1ij9A1 LEU 99 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.80 1ij9A1 SER 100 H 0.05 0.56 0.33 -0.55 8.46 8.86 1ij9A1 SER 100 HA 0.04 0.07 0.41 -0.75 4.49 4.25 1ij9A1 SER 100 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 1ij9A1 SER 100 HB3 0.03 0.06 0.18 -0.04 3.93 4.16 1ij9A1 GLY 101 H 0.03 0.06 -0.50 -0.55 8.43 7.47 1ij9A1 GLY 101 HA2 0.03 0.08 0.34 -0.51 4.01 3.95 1ij9A1 GLY 101 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 1ij9A1 PRO 102 HA 0.05 0.08 0.66 -0.51 4.44 4.72 1ij9A1 PRO 102 HB2 0.14 0.06 -0.04 -0.04 2.28 2.40 1ij9A1 PRO 102 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 1ij9A1 PRO 102 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 1ij9A1 PRO 102 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1ij9A1 PRO 102 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 1ij9A1 PRO 102 HD3 0.03 0.13 0.16 -0.04 3.65 3.92 1ij9A1 LEU 103 H -0.01 0.16 0.13 -0.55 8.37 8.11 1ij9A1 LEU 103 HA -0.07 0.13 0.53 -0.75 4.35 4.19 1ij9A1 LEU 103 HB2 -0.22 0.22 0.07 -0.04 1.64 1.67 1ij9A1 LEU 103 HB3 -0.13 -0.11 -0.13 -0.04 1.64 1.24 1ij9A1 LEU 103 HG -0.03 0.05 -0.05 -0.04 1.64 1.58 1ij9A1 LEU 103 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1ij9A1 LEU 103 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1ij9A1 GLU 104 H -0.06 0.36 0.15 -0.55 8.60 8.51 1ij9A1 GLU 104 HA 0.02 0.12 0.95 -0.75 4.29 4.62 1ij9A1 GLU 104 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 1ij9A1 GLU 104 HB3 0.01 0.05 -0.05 -0.04 1.99 1.97 1ij9A1 GLU 104 HG2 0.12 0.08 0.04 -0.04 2.34 2.54 1ij9A1 GLU 104 HG3 0.11 -0.03 -0.37 -0.04 2.34 2.01 1ij9A1 ALA 105 H -0.01 0.19 0.01 -0.55 8.40 8.05 1ij9A1 ALA 105 HA -0.05 0.09 0.06 -0.75 4.34 3.68 1ij9A1 ALA 105 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.33 1ij9A1 GLY 106 H -0.05 0.64 0.21 -0.55 8.43 8.68 1ij9A1 GLY 106 HA2 -0.03 -0.06 0.38 -0.51 4.01 3.80 1ij9A1 GLY 106 HA3 -0.02 0.12 0.68 -0.51 4.01 4.28 1ij9A1 LYS 107 H -0.05 0.67 -0.29 -0.55 8.42 8.19 1ij9A1 LYS 107 HA -0.04 0.15 0.92 -0.75 4.32 4.60 1ij9A1 LYS 107 HB2 -0.04 0.02 0.15 -0.04 1.87 1.97 1ij9A1 LYS 107 HB3 -0.03 0.04 0.03 -0.04 1.79 1.79 1ij9A1 LYS 107 HG2 -0.02 0.00 -0.10 -0.04 1.46 1.30 1ij9A1 LYS 107 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.32 1ij9A1 LYS 107 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1ij9A1 LYS 107 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1ij9A1 LYS 107 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1ij9A1 LYS 107 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1ij9A1 PRO 108 HA -0.17 0.08 0.34 -0.51 4.44 4.18 1ij9A1 PRO 108 HB2 -0.04 0.01 -0.09 -0.04 2.28 2.12 1ij9A1 PRO 108 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.90 1ij9A1 PRO 108 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 1ij9A1 PRO 108 HG3 -0.02 0.02 0.06 -0.04 2.03 2.04 1ij9A1 PRO 108 HD2 -0.04 0.07 0.30 -0.04 3.68 3.97 1ij9A1 PRO 108 HD3 -0.04 0.18 0.22 -0.04 3.65 3.97 1ij9A1 ILE 109 H -0.22 0.54 0.38 -0.55 8.25 8.40 1ij9A1 ILE 109 HA -0.05 0.16 0.75 -0.75 4.18 4.28 1ij9A1 ILE 109 HB -0.16 0.14 -0.12 -0.04 1.89 1.72 1ij9A1 ILE 109 HG12 0.01 -0.12 0.02 -0.04 1.49 1.36 1ij9A1 ILE 109 HG13 -0.02 0.07 -0.03 -0.04 1.21 1.19 1ij9A1 ILE 109 HG23 -0.28 0.02 -0.15 -0.04 0.93 0.48 1ij9A1 ILE 109 HD13 -0.01 0.02 -0.27 -0.04 0.88 0.58 1ij9A1 THR 110 H 0.02 0.14 0.17 -0.55 8.28 8.06 1ij9A1 THR 110 HA 0.09 0.27 1.30 -0.75 4.39 5.30 1ij9A1 THR 110 HB 0.04 -0.05 0.14 -0.04 4.32 4.40 1ij9A1 THR 110 HG23 0.05 0.02 -0.19 -0.04 1.22 1.06 1ij9A1 VAL 111 H 0.13 0.67 0.38 -0.55 8.24 8.88 1ij9A1 VAL 111 HA 0.10 0.21 0.92 -0.75 4.13 4.60 1ij9A1 VAL 111 HB 0.05 -0.04 -0.01 -0.04 2.12 2.09 1ij9A1 VAL 111 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1ij9A1 VAL 111 HG23 0.23 -0.00 -0.14 -0.04 0.95 0.99 1ij9A1 LYS 112 H 0.09 0.35 0.21 -0.55 8.42 8.51 1ij9A1 LYS 112 HA 0.06 0.31 1.04 -0.75 4.32 4.97 1ij9A1 LYS 112 HB2 0.06 -0.00 -0.21 -0.04 1.87 1.67 1ij9A1 LYS 112 HB3 0.11 -0.03 0.12 -0.04 1.79 1.95 1ij9A1 LYS 112 HG2 0.08 -0.04 -0.24 -0.04 1.46 1.21 1ij9A1 LYS 112 HG3 0.06 0.09 -0.10 -0.04 1.46 1.47 1ij9A1 LYS 112 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.55 1ij9A1 LYS 112 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 1ij9A1 LYS 112 HE2 0.00 -0.01 -0.16 -0.04 2.99 2.78 1ij9A1 LYS 112 HE3 0.02 0.00 -0.18 -0.04 2.99 2.79 1ij9A1 CYS 113 H 0.06 0.58 0.29 -0.55 8.50 8.88 1ij9A1 CYS 113 HA 0.06 0.46 1.19 -0.75 4.58 5.54 1ij9A1 CYS 113 HB2 0.03 -0.06 -0.06 -0.04 2.97 2.84 1ij9A1 CYS 113 HB3 0.05 -0.06 0.04 -0.04 2.97 2.96 1ij9A1 SER 114 H 0.08 0.52 0.35 -0.55 8.46 8.86 1ij9A1 SER 114 HA 0.07 0.20 1.11 -0.75 4.49 5.12 1ij9A1 SER 114 HB2 0.05 0.06 -0.13 -0.04 3.95 3.89 1ij9A1 SER 114 HB3 0.07 -0.02 -0.23 -0.04 3.93 3.70 1ij9A1 VAL 115 H 0.04 0.76 0.28 -0.55 8.24 8.77 1ij9A1 VAL 115 HA 0.05 0.17 0.82 -0.75 4.13 4.42 1ij9A1 VAL 115 HB 0.11 -0.06 -0.01 -0.04 2.12 2.12 1ij9A1 VAL 115 HG13 0.19 0.05 -0.13 -0.04 0.97 1.03 1ij9A1 VAL 115 HG23 0.13 -0.01 -0.23 -0.04 0.95 0.81 1ij9A1 ALA 116 H 0.04 0.24 0.03 -0.55 8.40 8.16 1ij9A1 ALA 116 HA 0.02 0.11 0.97 -0.75 4.34 4.68 1ij9A1 ALA 116 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 1ij9A1 ASP 117 H 0.04 0.05 -0.11 -0.55 8.40 7.84 1ij9A1 ASP 117 HA 0.09 -0.13 0.23 -0.75 4.63 4.06 1ij9A1 ASP 117 HB2 0.06 0.11 -0.00 -0.04 2.71 2.84 1ij9A1 ASP 117 HB3 0.07 -0.05 0.07 -0.04 2.70 2.76 1ij9A1 VAL 118 H 0.13 0.32 0.23 -0.55 8.24 8.36 1ij9A1 VAL 118 HA 0.24 0.51 1.07 -0.75 4.13 5.19 1ij9A1 VAL 118 HB 0.13 -0.10 -0.02 -0.04 2.12 2.08 1ij9A1 VAL 118 HG13 0.12 -0.00 -0.26 -0.04 0.97 0.79 1ij9A1 VAL 118 HG23 0.23 0.01 -0.43 -0.04 0.95 0.72 1ij9A1 TYR 119 H 0.26 0.71 0.30 -0.55 8.29 9.00 1ij9A1 TYR 119 HA 0.15 -0.06 0.70 -0.75 4.56 4.60 1ij9A1 TYR 119 HB2 0.26 0.09 -0.21 -0.04 3.06 3.15 1ij9A1 TYR 119 HB3 0.18 -0.06 -0.03 -0.04 2.98 3.02 1ij9A1 TYR 119 HD2 0.13 0.03 -0.12 -0.04 7.15 7.15 1ij9A1 TYR 119 HE2 0.04 0.03 -0.02 -0.04 6.85 6.87 1ij9A1 PRO 120 HA -0.80 0.04 0.46 -0.51 4.44 3.63 1ij9A1 PRO 120 HB2 -0.49 -0.07 0.01 -0.04 2.28 1.69 1ij9A1 PRO 120 HB3 -1.07 0.08 0.10 -0.04 2.02 1.08 1ij9A1 PRO 120 HG2 -0.22 -0.02 0.09 -0.04 2.03 1.83 1ij9A1 PRO 120 HG3 -0.25 0.10 0.07 -0.04 2.03 1.91 1ij9A1 PRO 120 HD2 -0.12 0.13 0.32 -0.04 3.68 3.97 1ij9A1 PRO 120 HD3 -0.20 0.24 0.24 -0.04 3.65 3.89 1ij9A1 PHE 121 H -0.29 0.21 0.15 -0.55 8.34 7.86 1ij9A1 PHE 121 HA -0.02 0.16 0.41 -0.75 4.62 4.41 1ij9A1 PHE 121 HB2 -0.13 0.03 0.12 -0.04 3.15 3.12 1ij9A1 PHE 121 HB3 -0.05 0.09 0.06 -0.04 3.06 3.12 1ij9A1 PHE 121 HD2 0.05 0.10 -0.03 -0.04 7.28 7.36 1ij9A1 PHE 121 HE2 0.04 0.11 0.02 -0.04 7.38 7.51 1ij9A1 PHE 121 HZ 0.02 0.02 0.08 -0.04 7.32 7.40 1ij9A1 ASP 122 H -0.37 0.01 -0.35 -0.55 8.40 7.14 1ij9A1 ASP 122 HA 0.12 0.59 0.61 -0.75 4.63 5.19 1ij9A1 ASP 122 HB2 -0.05 -0.04 0.09 -0.04 2.71 2.66 1ij9A1 ASP 122 HB3 -0.23 -0.08 -0.00 -0.04 2.70 2.35 1ij9A1 ARG 123 H -0.02 0.24 -0.57 -0.55 8.46 7.56 1ij9A1 ARG 123 HA 0.03 0.17 0.78 -0.75 4.34 4.57 1ij9A1 ARG 123 HB2 -0.10 0.09 0.01 -0.04 1.90 1.86 1ij9A1 ARG 123 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.83 1ij9A1 ARG 123 HG2 -0.08 -0.14 -0.26 -0.04 1.67 1.15 1ij9A1 ARG 123 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.55 1ij9A1 ARG 123 HD2 0.01 0.25 0.19 -0.04 3.22 3.63 1ij9A1 ARG 123 HD3 -0.01 0.06 0.14 -0.04 3.22 3.36 1ij9A1 LEU 124 H 0.15 0.28 -0.19 -0.55 8.37 8.06 1ij9A1 LEU 124 HA -0.01 0.29 0.97 -0.75 4.35 4.84 1ij9A1 LEU 124 HB2 0.10 -0.06 -0.03 -0.04 1.64 1.61 1ij9A1 LEU 124 HB3 0.36 0.11 0.12 -0.04 1.64 2.18 1ij9A1 LEU 124 HG 0.28 0.01 -0.38 -0.04 1.64 1.50 1ij9A1 LEU 124 HD13 0.01 0.04 -0.16 -0.04 0.93 0.78 1ij9A1 LEU 124 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.78 1ij9A1 GLU 125 H 0.03 0.63 0.37 -0.55 8.60 9.08 1ij9A1 GLU 125 HA 0.05 0.30 1.01 -0.75 4.29 4.89 1ij9A1 GLU 125 HB2 0.22 0.00 -0.14 -0.04 2.09 2.14 1ij9A1 GLU 125 HB3 0.10 -0.03 0.14 -0.04 1.99 2.15 1ij9A1 GLU 125 HG2 0.06 -0.03 -0.25 -0.04 2.34 2.08 1ij9A1 GLU 125 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 1ij9A1 ILE 126 H 0.02 0.63 0.33 -0.55 8.25 8.68 1ij9A1 ILE 126 HA 0.08 0.35 1.24 -0.75 4.18 5.10 1ij9A1 ILE 126 HB 0.11 -0.07 0.06 -0.04 1.89 1.95 1ij9A1 ILE 126 HG12 0.18 0.04 -0.17 -0.04 1.49 1.50 1ij9A1 ILE 126 HG13 0.32 -0.02 -0.35 -0.04 1.21 1.11 1ij9A1 ILE 126 HG23 0.08 0.00 -0.24 -0.04 0.93 0.73 1ij9A1 ILE 126 HD13 0.26 -0.00 -0.26 -0.04 0.88 0.83 1ij9A1 ASP 127 H 0.04 0.88 0.38 -0.55 8.40 9.15 1ij9A1 ASP 127 HA -0.00 0.28 1.22 -0.75 4.63 5.37 1ij9A1 ASP 127 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1ij9A1 ASP 127 HB3 0.00 0.00 -0.05 -0.04 2.70 2.62 1ij9A1 LEU 128 H -0.03 0.74 0.37 -0.55 8.37 8.91 1ij9A1 LEU 128 HA -0.03 0.25 1.10 -0.75 4.35 4.92 1ij9A1 LEU 128 HB2 -0.03 -0.01 -0.08 -0.04 1.64 1.49 1ij9A1 LEU 128 HB3 -0.07 -0.08 0.10 -0.04 1.64 1.55 1ij9A1 LEU 128 HG -0.12 -0.02 -0.29 -0.04 1.64 1.17 1ij9A1 LEU 128 HD13 -0.04 0.05 -0.15 -0.04 0.93 0.75 1ij9A1 LEU 128 HD23 -0.06 -0.01 -0.20 -0.04 0.89 0.58 1ij9A1 LEU 129 H -0.05 0.85 0.34 -0.55 8.37 8.96 1ij9A1 LEU 129 HA -0.10 0.09 1.16 -0.75 4.35 4.75 1ij9A1 LEU 129 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 1ij9A1 LEU 129 HB3 -0.02 0.07 -0.34 -0.04 1.64 1.31 1ij9A1 LEU 129 HG -0.01 -0.06 -0.33 -0.04 1.64 1.20 1ij9A1 LEU 129 HD13 -0.01 -0.08 -0.40 -0.04 0.93 0.41 1ij9A1 LEU 129 HD23 0.00 -0.00 -0.19 -0.04 0.89 0.66 1ij9A1 LYS 130 H -0.14 0.53 0.16 -0.55 8.42 8.42 1ij9A1 LYS 130 HA -0.10 0.13 0.76 -0.75 4.32 4.36 1ij9A1 LYS 130 HB2 -0.28 -0.02 -0.00 -0.04 1.87 1.53 1ij9A1 LYS 130 HB3 -0.16 -0.00 0.16 -0.04 1.79 1.75 1ij9A1 LYS 130 HG2 -0.02 -0.03 -0.10 -0.04 1.46 1.27 1ij9A1 LYS 130 HG3 -0.05 0.04 -0.08 -0.04 1.46 1.32 1ij9A1 LYS 130 HD2 0.05 -0.04 -0.07 -0.04 1.69 1.59 1ij9A1 LYS 130 HD3 -0.28 0.00 -0.09 -0.04 1.68 1.27 1ij9A1 LYS 130 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 1ij9A1 LYS 130 HE3 -0.21 0.02 -0.06 -0.04 2.99 2.70 1ij9A1 GLY 131 H -0.03 0.78 0.24 -0.55 8.43 8.88 1ij9A1 GLY 131 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 1ij9A1 GLY 131 HA3 0.01 0.00 0.51 -0.51 4.01 4.03 1ij9A1 ASP 132 H 0.03 0.13 0.18 -0.55 8.40 8.19 1ij9A1 ASP 132 HA 0.02 0.25 0.83 -0.75 4.63 4.97 1ij9A1 ASP 132 HB2 0.01 0.00 0.16 -0.04 2.71 2.85 1ij9A1 ASP 132 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1ij9A1 HIS 133 H 0.09 0.53 -0.11 -0.55 8.41 8.38 1ij9A1 HIS 133 HA -0.02 0.11 0.77 -0.75 4.63 4.74 1ij9A1 HIS 133 HB2 -0.02 -0.04 0.07 -0.04 3.26 3.23 1ij9A1 HIS 133 HB3 -0.04 0.11 0.18 -0.04 3.20 3.41 1ij9A1 HIS 133 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1ij9A1 HIS 133 HE1 -0.02 0.06 0.01 -0.04 7.75 7.76 1ij9A1 LEU 134 H 0.29 0.17 0.09 -0.55 8.37 8.37 1ij9A1 LEU 134 HA -0.04 0.11 0.64 -0.75 4.35 4.31 1ij9A1 LEU 134 HB2 0.04 0.02 -0.00 -0.04 1.64 1.66 1ij9A1 LEU 134 HB3 0.07 -0.01 0.11 -0.04 1.64 1.77 1ij9A1 LEU 134 HG -0.02 -0.02 -0.44 -0.04 1.64 1.12 1ij9A1 LEU 134 HD13 -0.01 0.05 -0.13 -0.04 0.93 0.79 1ij9A1 LEU 134 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1ij9A1 MET 135 H -0.16 0.58 0.43 -0.55 8.47 8.78 1ij9A1 MET 135 HA -0.29 0.12 0.68 -0.75 4.52 4.28 1ij9A1 MET 135 HB2 -0.20 0.05 0.02 -0.04 2.15 1.98 1ij9A1 MET 135 HB3 -0.21 -0.02 -0.04 -0.04 2.03 1.72 1ij9A1 MET 135 HG2 -0.47 0.02 -0.11 -0.04 2.63 2.03 1ij9A1 MET 135 HG3 -0.33 -0.06 -0.05 -0.04 2.56 2.08 1ij9A1 MET 135 HE3 -0.41 -0.01 -0.25 -0.04 2.10 1.40 1ij9A1 LYS 136 H -0.08 0.35 0.22 -0.55 8.42 8.36 1ij9A1 LYS 136 HA -0.04 0.10 0.48 -0.75 4.32 4.12 1ij9A1 LYS 136 HB2 -0.05 0.13 -0.28 -0.04 1.87 1.64 1ij9A1 LYS 136 HB3 -0.04 -0.09 -0.11 -0.04 1.79 1.51 1ij9A1 LYS 136 HG2 -0.03 0.06 -0.14 -0.04 1.46 1.31 1ij9A1 LYS 136 HG3 -0.03 0.03 0.14 -0.04 1.46 1.56 1ij9A1 LYS 136 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1ij9A1 LYS 136 HD3 -0.01 -0.07 -0.13 -0.04 1.68 1.43 1ij9A1 LYS 136 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1ij9A1 LYS 136 HE3 -0.02 -0.01 0.07 -0.04 2.99 2.99 1ij9A1 SER 137 H -0.03 0.26 0.20 -0.55 8.46 8.34 1ij9A1 SER 137 HA -0.02 0.32 1.07 -0.75 4.49 5.11 1ij9A1 SER 137 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.82 1ij9A1 SER 137 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.92 1ij9A1 GLN 138 H -0.05 0.72 0.38 -0.55 8.47 8.97 1ij9A1 GLN 138 HA -0.17 0.16 1.10 -0.75 4.36 4.70 1ij9A1 GLN 138 HB2 -0.06 -0.05 -0.08 -0.04 2.15 1.92 1ij9A1 GLN 138 HB3 -0.09 -0.05 0.08 -0.04 2.02 1.92 1ij9A1 GLN 138 HG2 -0.02 0.04 0.04 -0.04 2.40 2.41 1ij9A1 GLN 138 HG3 -0.75 0.11 -0.07 -0.04 2.39 1.63 1ij9A1 GLN 138 HE21 -0.04 -0.01 0.11 -0.04 6.97 6.99 1ij9A1 GLN 138 HE22 -0.01 -0.06 0.11 -0.04 7.69 7.68 1ij9A1 GLU 139 H -0.35 0.19 0.24 -0.55 8.60 8.14 1ij9A1 GLU 139 HA -0.35 0.36 0.94 -0.75 4.29 4.48 1ij9A1 GLU 139 HB2 -0.15 -0.04 0.04 -0.04 2.09 1.90 1ij9A1 GLU 139 HB3 -0.10 -0.02 0.04 -0.04 1.99 1.87 1ij9A1 GLU 139 HG2 -0.06 0.12 -0.05 -0.04 2.34 2.31 1ij9A1 GLU 139 HG3 -0.10 -0.07 -0.29 -0.04 2.34 1.84 1ij9A1 PHE 140 H 0.01 0.31 0.03 -0.55 8.34 8.13 1ij9A1 PHE 140 HA 0.07 0.11 0.81 -0.75 4.62 4.85 1ij9A1 PHE 140 HB2 0.24 0.21 0.18 -0.04 3.15 3.74 1ij9A1 PHE 140 HB3 0.19 -0.01 0.06 -0.04 3.06 3.26 1ij9A1 PHE 140 HD2 0.05 0.09 -0.01 -0.04 7.28 7.37 1ij9A1 PHE 140 HE2 0.02 0.02 -0.14 -0.04 7.38 7.24 1ij9A1 PHE 140 HZ 0.02 -0.01 -0.28 -0.04 7.32 7.02 1ij9A1 LEU 141 H 0.07 0.12 -0.02 -0.55 8.37 7.99 1ij9A1 LEU 141 HA 0.04 -0.02 0.38 -0.75 4.35 4.00 1ij9A1 LEU 141 HB2 0.06 0.02 0.06 -0.04 1.64 1.74 1ij9A1 LEU 141 HB3 0.03 0.06 -0.07 -0.04 1.64 1.62 1ij9A1 LEU 141 HG 0.01 0.03 0.02 -0.04 1.64 1.65 1ij9A1 LEU 141 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1ij9A1 LEU 141 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1ij9A1 GLU 142 H 0.01 0.10 0.16 -0.55 8.60 8.33 1ij9A1 GLU 142 HA -0.03 -0.04 0.39 -0.75 4.29 3.85 1ij9A1 GLU 142 HB2 -0.01 -0.02 0.22 -0.04 2.09 2.25 1ij9A1 GLU 142 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 1ij9A1 GLU 142 HG2 -0.04 0.05 0.10 -0.04 2.34 2.41 1ij9A1 GLU 142 HG3 -0.02 -0.00 0.16 -0.04 2.34 2.44 1ij9A1 ASP 143 H -0.02 0.16 0.11 -0.55 8.40 8.10 1ij9A1 ASP 143 HA -0.01 -0.08 0.38 -0.75 4.63 4.18 1ij9A1 ASP 143 HB2 0.03 0.21 -0.08 -0.04 2.71 2.83 1ij9A1 ASP 143 HB3 0.06 0.02 0.07 -0.04 2.70 2.81 1ij9A1 ALA 144 H -0.07 0.05 0.05 -0.55 8.40 7.89 1ij9A1 ALA 144 HA 0.19 0.17 0.68 -0.75 4.34 4.63 1ij9A1 ALA 144 HB3 -0.17 0.00 0.19 -0.04 1.41 1.39 1ij9A1 ASP 145 H 0.02 0.07 0.06 -0.55 8.40 8.01 1ij9A1 ASP 145 HA 0.03 0.06 0.36 -0.75 4.63 4.32 1ij9A1 ASP 145 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 1ij9A1 ASP 145 HB3 0.07 0.33 0.22 -0.04 2.70 3.27 1ij9A1 ARG 146 H 0.04 0.30 0.21 -0.55 8.46 8.45 1ij9A1 ARG 146 HA -0.05 0.13 0.56 -0.75 4.34 4.23 1ij9A1 ARG 146 HB2 -0.03 -0.02 -0.23 -0.04 1.90 1.57 1ij9A1 ARG 146 HB3 -0.10 0.06 -0.09 -0.04 1.80 1.63 1ij9A1 ARG 146 HG2 -0.03 0.25 0.15 -0.04 1.67 2.00 1ij9A1 ARG 146 HG3 -0.04 0.00 -0.03 -0.04 1.67 1.56 1ij9A1 ARG 146 HD2 -0.05 0.03 0.05 -0.04 3.22 3.21 1ij9A1 ARG 146 HD3 -0.10 -0.01 0.08 -0.04 3.22 3.15 1ij9A1 LYS 147 H -0.23 0.20 0.13 -0.55 8.42 7.96 1ij9A1 LYS 147 HA -0.40 0.05 0.61 -0.75 4.32 3.82 1ij9A1 LYS 147 HB2 -1.02 -0.00 0.21 -0.04 1.87 1.02 1ij9A1 LYS 147 HB3 -1.35 0.00 0.08 -0.04 1.79 0.48 1ij9A1 LYS 147 HG2 -0.19 -0.04 0.14 -0.04 1.46 1.33 1ij9A1 LYS 147 HG3 -0.15 0.09 0.09 -0.04 1.46 1.44 1ij9A1 LYS 147 HD2 0.02 0.02 0.03 -0.04 1.69 1.73 1ij9A1 LYS 147 HD3 -0.01 -0.07 -0.08 -0.04 1.68 1.48 1ij9A1 LYS 147 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1ij9A1 LYS 147 HE3 -0.01 0.09 0.05 -0.04 2.99 3.07 1ij9A1 SER 148 H -0.15 0.29 0.24 -0.55 8.46 8.30 1ij9A1 SER 148 HA -0.26 0.07 0.60 -0.75 4.49 4.15 1ij9A1 SER 148 HB2 -0.02 0.06 -0.02 -0.04 3.95 3.93 1ij9A1 SER 148 HB3 -0.12 0.05 -0.28 -0.04 3.93 3.54 1ij9A1 LEU 149 H 0.14 0.14 0.09 -0.55 8.37 8.19 1ij9A1 LEU 149 HA 0.24 0.10 0.43 -0.75 4.35 4.37 1ij9A1 LEU 149 HB2 0.12 -0.00 0.14 -0.04 1.64 1.86 1ij9A1 LEU 149 HB3 0.10 -0.01 -0.02 -0.04 1.64 1.67 1ij9A1 LEU 149 HG 0.15 0.06 -0.19 -0.04 1.64 1.61 1ij9A1 LEU 149 HD13 0.26 -0.00 -0.17 -0.04 0.93 0.97 1ij9A1 LEU 149 HD23 0.05 0.01 -0.03 -0.04 0.89 0.89 1ij9A1 GLU 150 H 0.16 0.26 0.32 -0.55 8.60 8.79 1ij9A1 GLU 150 HA -0.01 0.24 0.98 -0.75 4.29 4.74 1ij9A1 GLU 150 HB2 -0.09 0.04 0.09 -0.04 2.09 2.09 1ij9A1 GLU 150 HB3 -0.24 0.00 0.01 -0.04 1.99 1.72 1ij9A1 GLU 150 HG2 0.14 0.16 -0.28 -0.04 2.34 2.31 1ij9A1 GLU 150 HG3 -0.26 -0.01 -0.03 -0.04 2.34 2.00 1ij9A1 THR 151 H -0.09 0.26 0.08 -0.55 8.28 7.99 1ij9A1 THR 151 HA -0.03 0.40 1.14 -0.75 4.39 5.14 1ij9A1 THR 151 HB -0.04 -0.00 0.17 -0.04 4.32 4.40 1ij9A1 THR 151 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 1ij9A1 LYS 152 H -0.14 0.30 0.13 -0.55 8.42 8.16 1ij9A1 LYS 152 HA -0.26 0.14 0.80 -0.75 4.32 4.25 1ij9A1 LYS 152 HB2 -0.52 0.00 -0.04 -0.04 1.87 1.27 1ij9A1 LYS 152 HB3 -1.16 0.04 0.05 -0.04 1.79 0.69 1ij9A1 LYS 152 HG2 -0.44 -0.15 -0.20 -0.04 1.46 0.63 1ij9A1 LYS 152 HG3 -0.57 0.02 -0.04 -0.04 1.46 0.83 1ij9A1 LYS 152 HD2 -1.17 -0.03 -0.03 -0.04 1.69 0.42 1ij9A1 LYS 152 HD3 -1.35 0.06 -0.01 -0.04 1.68 0.33 1ij9A1 LYS 152 HE2 -0.43 0.03 0.05 -0.04 2.99 2.60 1ij9A1 LYS 152 HE3 -0.49 -0.06 -0.10 -0.04 2.99 2.30 1ij9A1 SER 153 H -0.02 0.24 0.19 -0.55 8.46 8.32 1ij9A1 SER 153 HA 0.09 0.16 0.92 -0.75 4.49 4.90 1ij9A1 SER 153 HB2 0.06 0.11 -0.12 -0.04 3.95 3.97 1ij9A1 SER 153 HB3 0.03 -0.03 -0.30 -0.04 3.93 3.59 1ij9A1 LEU 154 H 0.10 0.93 0.39 -0.55 8.37 9.25 1ij9A1 LEU 154 HA 0.10 0.14 0.86 -0.75 4.35 4.69 1ij9A1 LEU 154 HB2 0.10 0.01 -0.06 -0.04 1.64 1.64 1ij9A1 LEU 154 HB3 0.07 -0.04 0.06 -0.04 1.64 1.69 1ij9A1 LEU 154 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 1ij9A1 LEU 154 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.58 1ij9A1 LEU 154 HD23 0.01 -0.01 -0.44 -0.04 0.89 0.41 1ij9A1 GLU 155 H 0.04 0.25 0.15 -0.55 8.60 8.50 1ij9A1 GLU 155 HA 0.05 0.30 1.11 -0.75 4.29 4.99 1ij9A1 GLU 155 HB2 0.04 -0.02 -0.21 -0.04 2.09 1.86 1ij9A1 GLU 155 HB3 0.04 -0.02 0.07 -0.04 1.99 2.03 1ij9A1 GLU 155 HG2 0.04 -0.02 -0.19 -0.04 2.34 2.12 1ij9A1 GLU 155 HG3 0.04 0.11 -0.00 -0.04 2.34 2.45 1ij9A1 VAL 156 H 0.05 0.69 0.33 -0.55 8.24 8.75 1ij9A1 VAL 156 HA 0.03 0.15 0.81 -0.75 4.13 4.37 1ij9A1 VAL 156 HB -0.01 0.02 -0.22 -0.04 2.12 1.86 1ij9A1 VAL 156 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.70 1ij9A1 VAL 156 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.90 1ij9A1 THR 157 H 0.07 0.23 0.21 -0.55 8.28 8.24 1ij9A1 THR 157 HA 0.14 0.28 1.18 -0.75 4.39 5.24 1ij9A1 THR 157 HB 0.05 -0.03 0.10 -0.04 4.32 4.40 1ij9A1 THR 157 HG23 0.03 0.03 -0.15 -0.04 1.22 1.09 1ij9A1 PHE 158 H 0.14 0.62 0.36 -0.55 8.34 8.90 1ij9A1 PHE 158 HA -0.01 0.10 0.57 -0.75 4.62 4.53 1ij9A1 PHE 158 HB2 -0.02 0.01 0.04 -0.04 3.15 3.14 1ij9A1 PHE 158 HB3 -0.02 0.06 -0.37 -0.04 3.06 2.68 1ij9A1 PHE 158 HD2 -0.01 0.04 -0.23 -0.04 7.28 7.03 1ij9A1 PHE 158 HE2 -0.02 -0.04 -0.18 -0.04 7.38 7.10 1ij9A1 PHE 158 HZ -0.02 -0.02 -0.16 -0.04 7.32 7.08 1ij9A1 THR 159 H 0.03 0.18 0.09 -0.55 8.28 8.03 1ij9A1 THR 159 HA -0.27 0.22 0.63 -0.75 4.39 4.22 1ij9A1 THR 159 HB -0.02 -0.05 0.11 -0.04 4.32 4.32 1ij9A1 THR 159 HG23 -0.06 0.04 -0.31 -0.04 1.22 0.85 1ij9A1 PRO 160 HA -0.02 0.05 0.41 -0.51 4.44 4.36 1ij9A1 PRO 160 HB2 -0.13 -0.07 -0.29 -0.04 2.28 1.75 1ij9A1 PRO 160 HB3 -0.09 -0.00 -0.06 -0.04 2.02 1.82 1ij9A1 PRO 160 HG2 -0.27 0.01 -0.04 -0.04 2.03 1.69 1ij9A1 PRO 160 HG3 -0.76 0.03 -0.07 -0.04 2.03 1.19 1ij9A1 PRO 160 HD2 -0.24 0.30 0.07 -0.04 3.68 3.77 1ij9A1 PRO 160 HD3 -0.54 0.29 0.31 -0.04 3.65 3.67 1ij9A1 VAL 161 H 0.04 0.19 0.18 -0.55 8.24 8.09 1ij9A1 VAL 161 HA -0.01 0.19 0.83 -0.75 4.13 4.38 1ij9A1 VAL 161 HB 0.02 -0.05 0.12 -0.04 2.12 2.17 1ij9A1 VAL 161 HG13 0.02 0.08 -0.18 -0.04 0.97 0.85 1ij9A1 VAL 161 HG23 0.05 -0.04 -0.05 -0.04 0.95 0.87 1ij9A1 ILE 162 H 0.00 0.24 0.13 -0.55 8.25 8.08 1ij9A1 ILE 162 HA -0.00 0.06 0.33 -0.75 4.18 3.81 1ij9A1 ILE 162 HB 0.01 -0.01 0.16 -0.04 1.89 2.01 1ij9A1 ILE 162 HG12 0.01 0.05 0.03 -0.04 1.49 1.55 1ij9A1 ILE 162 HG13 0.01 0.03 0.07 -0.04 1.21 1.28 1ij9A1 ILE 162 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1ij9A1 ILE 162 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1ij9A1 GLU 163 H 0.02 0.02 -0.40 -0.55 8.60 7.68 1ij9A1 GLU 163 HA 0.01 0.19 0.53 -0.75 4.29 4.27 1ij9A1 GLU 163 HB2 0.03 -0.03 -0.00 -0.04 2.09 2.04 1ij9A1 GLU 163 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 1ij9A1 GLU 163 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1ij9A1 GLU 163 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.22 1ij9A1 ASP 164 H 0.03 0.49 -0.21 -0.55 8.40 8.16 1ij9A1 ASP 164 HA 0.04 0.11 0.51 -0.75 4.63 4.54 1ij9A1 ASP 164 HB2 0.05 0.06 0.08 -0.04 2.71 2.87 1ij9A1 ASP 164 HB3 0.08 -0.01 0.01 -0.04 2.70 2.74 1ij9A1 ILE 165 H 0.00 0.22 -0.32 -0.55 8.25 7.60 1ij9A1 ILE 165 HA -0.03 -0.03 0.40 -0.75 4.18 3.77 1ij9A1 ILE 165 HB -0.02 -0.07 0.13 -0.04 1.89 1.89 1ij9A1 ILE 165 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.43 1ij9A1 ILE 165 HG13 -0.05 -0.10 0.15 -0.04 1.21 1.17 1ij9A1 ILE 165 HG23 0.00 0.05 0.07 -0.04 0.93 1.01 1ij9A1 ILE 165 HD13 0.00 0.01 0.03 -0.04 0.88 0.89 1ij9A1 GLY 166 H -0.02 0.45 0.32 -0.55 8.43 8.64 1ij9A1 GLY 166 HA2 -0.00 -0.03 0.41 -0.51 4.01 3.88 1ij9A1 GLY 166 HA3 0.00 0.12 0.59 -0.51 4.01 4.21 1ij9A1 LYS 167 H 0.00 0.49 -0.42 -0.55 8.42 7.94 1ij9A1 LYS 167 HA 0.00 0.05 0.62 -0.75 4.32 4.24 1ij9A1 LYS 167 HB2 0.01 0.19 0.12 -0.04 1.87 2.15 1ij9A1 LYS 167 HB3 0.00 -0.09 0.01 -0.04 1.79 1.66 1ij9A1 LYS 167 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 1ij9A1 LYS 167 HG3 0.01 0.16 -0.06 -0.04 1.46 1.53 1ij9A1 LYS 167 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 1ij9A1 LYS 167 HD3 0.02 -0.07 -0.09 -0.04 1.68 1.50 1ij9A1 LYS 167 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.89 1ij9A1 LYS 167 HE3 0.02 0.18 0.01 -0.04 2.99 3.16 1ij9A1 VAL 168 H -0.00 0.11 0.22 -0.55 8.24 8.02 1ij9A1 VAL 168 HA -0.01 0.22 1.11 -0.75 4.13 4.69 1ij9A1 VAL 168 HB -0.01 0.01 -0.12 -0.04 2.12 1.95 1ij9A1 VAL 168 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 1ij9A1 VAL 168 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 1ij9A1 LEU 169 H -0.01 0.93 0.38 -0.55 8.37 9.12 1ij9A1 LEU 169 HA -0.06 0.17 0.87 -0.75 4.35 4.58 1ij9A1 LEU 169 HB2 -0.01 0.13 0.20 -0.04 1.64 1.92 1ij9A1 LEU 169 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1ij9A1 LEU 169 HG -0.04 -0.03 -0.07 -0.04 1.64 1.46 1ij9A1 LEU 169 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.78 1ij9A1 LEU 169 HD23 -0.16 0.03 -0.12 -0.04 0.89 0.59 1ij9A1 VAL 170 H -0.04 0.91 0.39 -0.55 8.24 8.94 1ij9A1 VAL 170 HA -0.02 0.28 1.21 -0.75 4.13 4.85 1ij9A1 VAL 170 HB -0.01 -0.06 -0.07 -0.04 2.12 1.93 1ij9A1 VAL 170 HG13 -0.02 0.00 0.06 -0.04 0.97 0.98 1ij9A1 VAL 170 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 1ij9A1 CYS 171 H -0.01 0.66 0.29 -0.55 8.50 8.89 1ij9A1 CYS 171 HA -0.00 0.29 1.16 -0.75 4.58 5.27 1ij9A1 CYS 171 HB2 -0.00 -0.05 -0.06 -0.04 2.97 2.81 1ij9A1 CYS 171 HB3 -0.00 -0.03 0.10 -0.04 2.97 3.00 1ij9A1 ARG 172 H 0.02 0.82 0.37 -0.55 8.46 9.11 1ij9A1 ARG 172 HA 0.03 0.22 1.17 -0.75 4.34 5.01 1ij9A1 ARG 172 HB2 0.01 -0.01 -0.05 -0.04 1.90 1.81 1ij9A1 ARG 172 HB3 0.02 -0.06 0.04 -0.04 1.80 1.77 1ij9A1 ARG 172 HG2 0.04 0.10 -0.08 -0.04 1.67 1.68 1ij9A1 ARG 172 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.52 1ij9A1 ARG 172 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.06 1ij9A1 ARG 172 HD3 0.02 -0.01 -0.12 -0.04 3.22 3.07 1ij9A1 ALA 173 H 0.09 0.85 0.44 -0.55 8.40 9.24 1ij9A1 ALA 173 HA 0.11 0.23 1.12 -0.75 4.34 5.05 1ij9A1 ALA 173 HB3 0.25 -0.02 0.03 -0.04 1.41 1.63 1ij9A1 LYS 174 H 0.02 0.87 0.42 -0.55 8.42 9.18 1ij9A1 LYS 174 HA -0.07 0.36 1.25 -0.75 4.32 5.10 1ij9A1 LYS 174 HB2 -0.13 -0.04 0.11 -0.04 1.87 1.77 1ij9A1 LYS 174 HB3 -0.42 0.02 -0.05 -0.04 1.79 1.30 1ij9A1 LYS 174 HG2 -0.04 0.04 -0.08 -0.04 1.46 1.34 1ij9A1 LYS 174 HG3 -0.00 -0.07 -0.40 -0.04 1.46 0.94 1ij9A1 LYS 174 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1ij9A1 LYS 174 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 1ij9A1 LYS 174 HE2 0.02 -0.01 -0.15 -0.04 2.99 2.81 1ij9A1 LYS 174 HE3 0.05 -0.00 -0.12 -0.04 2.99 2.88 1ij9A1 LEU 175 H -0.36 0.74 0.29 -0.55 8.37 8.49 1ij9A1 LEU 175 HA -0.32 0.25 0.96 -0.75 4.35 4.48 1ij9A1 LEU 175 HB2 -1.23 -0.03 -0.05 -0.04 1.64 0.28 1ij9A1 LEU 175 HB3 -0.54 -0.01 0.16 -0.04 1.64 1.21 1ij9A1 LEU 175 HG -0.26 -0.04 -0.24 -0.04 1.64 1.06 1ij9A1 LEU 175 HD13 -0.21 0.06 -0.28 -0.04 0.93 0.46 1ij9A1 LEU 175 HD23 -0.29 0.01 -0.19 -0.04 0.89 0.39 1ij9A1 HIS 176 H -0.12 0.85 0.24 -0.55 8.41 8.83 1ij9A1 HIS 176 HA -0.09 0.08 0.73 -0.75 4.63 4.59 1ij9A1 HIS 176 HB2 -0.06 0.02 0.23 -0.04 3.26 3.40 1ij9A1 HIS 176 HB3 -0.06 -0.04 0.08 -0.04 3.20 3.14 1ij9A1 HIS 176 HD2 -0.04 0.07 -0.17 -0.04 6.97 6.78 1ij9A1 HIS 176 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.57 1ij9A1 ILE 177 H -0.12 0.37 0.21 -0.55 8.25 8.16 1ij9A1 ILE 177 HA -0.06 0.19 0.81 -0.75 4.18 4.35 1ij9A1 ILE 177 HB -0.15 -0.09 -0.04 -0.04 1.89 1.57 1ij9A1 ILE 177 HG12 -0.26 0.18 -0.08 -0.04 1.49 1.29 1ij9A1 ILE 177 HG13 -0.23 -0.13 -0.27 -0.04 1.21 0.55 1ij9A1 ILE 177 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.54 1ij9A1 ILE 177 HD13 -0.63 0.02 -0.17 -0.04 0.88 0.06 1ij9A1 ASP 178 H -0.07 0.15 0.01 -0.55 8.40 7.95 1ij9A1 ASP 178 HA -0.05 0.14 0.61 -0.75 4.63 4.58 1ij9A1 ASP 178 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.72 1ij9A1 ASP 178 HB3 -0.04 0.01 0.19 -0.04 2.70 2.83 1ij9A1 GLU 179 H -0.09 0.44 -0.17 -0.55 8.60 8.23 1ij9A1 GLU 179 HA -0.16 -0.02 0.18 -0.75 4.29 3.54 1ij9A1 GLU 179 HB2 -0.10 0.12 0.01 -0.04 2.09 2.08 1ij9A1 GLU 179 HB3 -0.06 -0.00 0.09 -0.04 1.99 1.97 1ij9A1 GLU 179 HG2 -0.06 -0.14 -0.39 -0.04 2.34 1.72 1ij9A1 GLU 179 HG3 -0.04 0.18 -0.08 -0.04 2.34 2.35 1ij9A1 MET 180 H -0.10 0.17 -0.00 -0.55 8.47 7.99 1ij9A1 MET 180 HA -0.09 0.21 0.84 -0.75 4.52 4.73 1ij9A1 MET 180 HB2 -0.13 0.05 0.14 -0.04 2.15 2.16 1ij9A1 MET 180 HB3 -0.06 -0.03 0.23 -0.04 2.03 2.13 1ij9A1 MET 180 HG2 -0.08 -0.07 0.17 -0.04 2.63 2.60 1ij9A1 MET 180 HG3 -0.19 0.00 0.14 -0.04 2.56 2.47 1ij9A1 MET 180 HE3 0.01 -0.03 0.10 -0.04 2.10 2.14 1ij9A1 ASP 181 H -0.04 0.33 -0.36 -0.55 8.40 7.78 1ij9A1 ASP 181 HA -0.02 0.06 0.32 -0.75 4.63 4.24 1ij9A1 ASP 181 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 1ij9A1 ASP 181 HB3 -0.01 0.03 0.06 -0.04 2.70 2.73 1ij9A1 SER 182 H -0.01 0.22 0.35 -0.55 8.46 8.48 1ij9A1 SER 182 HA 0.00 0.09 0.50 -0.75 4.49 4.33 1ij9A1 SER 182 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1ij9A1 SER 182 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 1ij9A1 VAL 183 H -0.01 0.19 -0.61 -0.55 8.24 7.26 1ij9A1 VAL 183 HA 0.06 0.10 0.41 -0.75 4.13 3.95 1ij9A1 VAL 183 HB -0.04 -0.33 -0.04 -0.04 2.12 1.66 1ij9A1 VAL 183 HG13 -0.12 0.03 -0.21 -0.04 0.97 0.63 1ij9A1 VAL 183 HG23 0.08 0.03 0.05 -0.04 0.95 1.07 1ij9A1 PRO 184 HA 0.05 -0.01 0.45 -0.51 4.44 4.42 1ij9A1 PRO 184 HB2 0.17 0.04 0.01 -0.04 2.28 2.46 1ij9A1 PRO 184 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 1ij9A1 PRO 184 HG2 0.05 0.03 0.10 -0.04 2.03 2.18 1ij9A1 PRO 184 HG3 0.04 0.08 0.14 -0.04 2.03 2.24 1ij9A1 PRO 184 HD2 0.14 0.05 0.19 -0.04 3.68 4.01 1ij9A1 PRO 184 HD3 0.06 0.20 0.31 -0.04 3.65 4.18 1ij9A1 THR 185 H 0.06 -0.04 0.28 -0.55 8.28 8.03 1ij9A1 THR 185 HA -0.06 0.20 0.85 -0.75 4.39 4.63 1ij9A1 THR 185 HB -0.09 0.03 0.00 -0.04 4.32 4.23 1ij9A1 THR 185 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 1ij9A1 VAL 186 H 0.11 -0.04 0.23 -0.55 8.24 7.99 1ij9A1 VAL 186 HA 0.17 0.42 1.15 -0.75 4.13 5.11 1ij9A1 VAL 186 HB 0.03 -0.06 0.09 -0.04 2.12 2.15 1ij9A1 VAL 186 HG13 0.04 0.00 -0.19 -0.04 0.97 0.77 1ij9A1 VAL 186 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1ij9A1 ARG 187 H 0.19 0.68 0.38 -0.55 8.46 9.15 1ij9A1 ARG 187 HA -0.03 0.13 0.87 -0.75 4.34 4.55 1ij9A1 ARG 187 HB2 -0.25 0.01 0.03 -0.04 1.90 1.66 1ij9A1 ARG 187 HB3 -0.18 -0.02 0.01 -0.04 1.80 1.57 1ij9A1 ARG 187 HG2 -0.20 0.01 -0.03 -0.04 1.67 1.41 1ij9A1 ARG 187 HG3 -0.28 -0.06 -0.41 -0.04 1.67 0.88 1ij9A1 ARG 187 HD2 -1.70 -0.00 -0.27 -0.04 3.22 1.21 1ij9A1 ARG 187 HD3 -0.47 -0.06 -0.54 -0.04 3.22 2.11 1ij9A1 GLN 188 H -0.03 0.25 0.26 -0.55 8.47 8.41 1ij9A1 GLN 188 HA 0.00 0.23 0.97 -0.75 4.36 4.81 1ij9A1 GLN 188 HB2 0.00 0.08 0.03 -0.04 2.15 2.23 1ij9A1 GLN 188 HB3 0.01 -0.04 -0.12 -0.04 2.02 1.83 1ij9A1 GLN 188 HG2 -0.00 -0.05 -0.09 -0.04 2.40 2.22 1ij9A1 GLN 188 HG3 -0.01 -0.00 -0.15 -0.04 2.39 2.19 1ij9A1 GLN 188 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.82 1ij9A1 GLN 188 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.52 1ij9A1 ALA 189 H -0.01 0.58 0.39 -0.55 8.40 8.82 1ij9A1 ALA 189 HA -0.02 0.13 0.91 -0.75 4.34 4.60 1ij9A1 ALA 189 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1ij9A1 VAL 190 H -0.02 0.20 0.24 -0.55 8.24 8.11 1ij9A1 VAL 190 HA -0.02 0.34 1.11 -0.75 4.13 4.81 1ij9A1 VAL 190 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1ij9A1 VAL 190 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 1ij9A1 VAL 190 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.71 1ij9A1 LYS 191 H -0.02 0.42 0.22 -0.55 8.42 8.49 1ij9A1 LYS 191 HA -0.01 0.09 0.69 -0.75 4.32 4.33 1ij9A1 LYS 191 HB2 -0.02 0.10 -0.02 -0.04 1.87 1.88 1ij9A1 LYS 191 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1ij9A1 LYS 191 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.28 1ij9A1 LYS 191 HG3 0.00 -0.03 -0.43 -0.04 1.46 0.97 1ij9A1 LYS 191 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 1ij9A1 LYS 191 HD3 -0.01 -0.04 0.10 -0.04 1.68 1.69 1ij9A1 LYS 191 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 1ij9A1 LYS 191 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.99 1ij9A1 GLU 192 H -0.01 0.16 0.12 -0.55 8.60 8.32 1ij9A1 GLU 192 HA -0.01 0.10 0.61 -0.75 4.29 4.23 1ij9A1 GLU 192 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 1ij9A1 GLU 192 HB3 -0.01 0.09 -0.05 -0.04 1.99 1.98 1ij9A1 GLU 192 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.23 1ij9A1 GLU 192 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1ij9A1 LEU 193 H -0.01 0.73 0.32 -0.55 8.37 8.86 1ij9A1 LEU 193 HA -0.02 0.05 0.61 -0.75 4.35 4.24 1ij9A1 LEU 193 HB2 0.00 0.17 0.19 -0.04 1.64 1.96 1ij9A1 LEU 193 HB3 0.00 -0.12 -0.09 -0.04 1.64 1.39 1ij9A1 LEU 193 HG 0.01 0.07 0.00 -0.04 1.64 1.69 1ij9A1 LEU 193 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1ij9A1 LEU 193 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 1ij9A1 GLN 194 H -0.10 0.21 0.07 -0.55 8.47 8.11 1ij9A1 GLN 194 HA -0.13 0.14 0.88 -0.75 4.36 4.50 1ij9A1 GLN 194 HB2 -0.14 -0.02 0.23 -0.04 2.15 2.17 1ij9A1 GLN 194 HB3 -0.12 0.03 0.10 -0.04 2.02 1.99 1ij9A1 GLN 194 HG2 -0.03 0.03 -0.31 -0.04 2.40 2.05 1ij9A1 GLN 194 HG3 -0.02 0.09 -0.07 -0.04 2.39 2.35 1ij9A1 GLN 194 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1ij9A1 GLN 194 HE22 0.02 0.01 -0.01 -0.04 7.69 7.68 1ij9A1 VAL 195 H -0.17 0.11 -0.12 -0.55 8.24 7.51 1ij9A1 VAL 195 HA -0.33 0.16 0.44 -0.75 4.13 3.65 1ij9A1 VAL 195 HB -0.08 0.02 -0.06 -0.04 2.12 1.96 1ij9A1 VAL 195 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.57 1ij9A1 VAL 195 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 1ij9A1 TYR 196 H -0.12 0.37 0.12 -0.55 8.29 8.11 1ij9A1 TYR 196 HA -0.00 0.23 0.69 -0.75 4.56 4.73 1ij9A1 TYR 196 HB2 -0.01 0.06 0.14 -0.04 3.06 3.21 1ij9A1 TYR 196 HB3 -0.00 -0.01 0.08 -0.04 2.98 3.00 1ij9A1 TYR 196 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.08 1ij9A1 TYR 196 HE2 0.00 -0.06 -0.03 -0.04 6.85 6.73