============================================================================= 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. TYR 16 0.840 1.057 20.987 -22.959 -99.200 -91.000 PHE 20 1.000 -5.428 21.589 -18.093 -99.200 -91.000 TYR 29 0.840 -20.894 18.703 -31.833 -99.200 -91.000 PHE 49 1.000 -5.774 12.207 -26.285 -99.200 -91.000 HIS 61 0.900 -27.052 18.109 -28.246 -99.200 -91.000 TRP 70 1.040 -35.534 17.573 -38.957 -99.200 -91.000 TRP6 70 1.020 -36.559 15.785 -40.114 -99.200 -91.000 PHE 80 1.000 -33.405 31.714 -34.049 -99.200 -91.000 HIS 81 0.900 -37.900 39.858 -29.456 -99.200 -91.000 PHE 121 1.000 -28.251 11.122 -18.820 -99.200 -91.000 HIS 134 0.900 -34.654 34.418 -20.975 -99.200 -91.000 PHE 141 1.000 -45.031 26.812 -23.880 -99.200 -91.000 TYR 161 0.840 -21.030 4.165 -18.883 -99.200 -91.000 PHE 177 1.000 -40.772 26.435 -19.966 -99.200 -91.000 HIS 257 0.900 -9.972 27.585 -21.585 -99.200 -91.000 HIS 265 0.900 -8.376 16.480 -34.586 -99.200 -91.000 PHE 272 1.000 -4.319 17.052 -24.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jj4A1 ALA 8 HA -0.00 -0.04 0.14 -0.75 4.34 3.69 2jj4A1 ALA 8 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2jj4A1 GLY 9 H -0.00 0.32 0.15 -0.55 8.43 8.35 2jj4A1 GLY 9 HA2 -0.00 0.06 0.61 -0.51 4.01 4.18 2jj4A1 GLY 9 HA3 -0.00 0.01 0.19 -0.51 4.01 3.69 2jj4A1 ALA 10 H -0.00 0.06 0.12 -0.55 8.40 8.03 2jj4A1 ALA 10 HA -0.00 0.16 -0.08 -0.75 4.34 3.66 2jj4A1 ALA 10 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2jj4A1 ALA 11 H -0.00 0.10 0.16 -0.55 8.40 8.12 2jj4A1 ALA 11 HA -0.00 0.17 0.85 -0.75 4.34 4.60 2jj4A1 ALA 11 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 2jj4A1 ASP 12 H -0.00 0.31 0.13 -0.55 8.40 8.28 2jj4A1 ASP 12 HA -0.00 0.18 0.91 -0.75 4.63 4.96 2jj4A1 ASP 12 HB2 -0.00 0.14 0.16 -0.04 2.71 2.97 2jj4A1 ASP 12 HB3 -0.00 -0.05 0.30 -0.04 2.70 2.90 2jj4A1 ARG 13 H -0.01 0.31 -0.38 -0.55 8.46 7.82 2jj4A1 ARG 13 HA -0.02 0.12 0.61 -0.75 4.34 4.30 2jj4A1 VAL 14 H -0.01 -0.07 -0.60 -0.55 8.24 7.01 2jj4A1 VAL 14 HA -0.00 0.21 0.56 -0.75 4.13 4.14 2jj4A1 VAL 14 HB -0.00 -0.04 0.11 -0.04 2.12 2.14 2jj4A1 VAL 14 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 2jj4A1 VAL 14 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 2jj4A1 ARG 15 H -0.00 0.10 0.03 -0.55 8.46 8.04 2jj4A1 ARG 15 HA 0.01 0.10 0.37 -0.75 4.34 4.06 2jj4A1 ILE 16 H -0.00 0.12 -0.44 -0.55 8.25 7.38 2jj4A1 ILE 16 HA 0.01 0.12 0.46 -0.75 4.18 4.02 2jj4A1 LEU 17 H -0.01 0.26 -0.23 -0.55 8.37 7.85 2jj4A1 LEU 17 HA -0.02 0.07 0.49 -0.75 4.35 4.13 2jj4A1 SER 18 H 0.01 0.54 -0.18 -0.55 8.46 8.29 2jj4A1 SER 18 HA 0.02 0.06 0.53 -0.75 4.49 4.34 2jj4A1 SER 18 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 2jj4A1 SER 18 HB3 0.02 0.12 0.05 -0.04 3.93 4.07 2jj4A1 GLU 19 H 0.04 0.25 -0.58 -0.55 8.60 7.76 2jj4A1 GLU 19 HA 0.07 0.06 0.56 -0.75 4.29 4.22 2jj4A1 GLU 19 HB2 0.06 0.21 0.20 -0.04 2.09 2.52 2jj4A1 GLU 19 HB3 0.11 -0.05 0.12 -0.04 1.99 2.13 2jj4A1 GLU 19 HG2 0.04 -0.05 0.04 -0.04 2.34 2.34 2jj4A1 GLU 19 HG3 0.03 0.21 0.09 -0.04 2.34 2.62 2jj4A1 ALA 20 H 0.08 0.30 -0.38 -0.55 8.40 7.86 2jj4A1 ALA 20 HA 0.38 0.14 0.68 -0.75 4.34 4.79 2jj4A1 ALA 20 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2jj4A1 LEU 21 H 0.10 0.27 -0.40 -0.55 8.37 7.79 2jj4A1 LEU 21 HA 0.09 0.00 0.27 -0.75 4.35 3.96 2jj4A1 LEU 21 HB2 0.04 0.04 0.16 -0.04 1.64 1.84 2jj4A1 LEU 21 HB3 0.03 0.10 0.11 -0.04 1.64 1.84 2jj4A1 LEU 21 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 2jj4A1 LEU 21 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2jj4A1 LEU 21 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2jj4A1 PRO 22 HA -0.09 0.06 0.45 -0.51 4.44 4.35 2jj4A1 PRO 22 HB2 -0.51 0.06 -0.01 -0.04 2.28 1.77 2jj4A1 PRO 22 HB3 -0.20 0.00 0.06 -0.04 2.02 1.84 2jj4A1 PRO 22 HG2 -0.15 0.07 0.04 -0.04 2.03 1.95 2jj4A1 PRO 22 HG3 -0.08 -0.00 0.04 -0.04 2.03 1.94 2jj4A1 PRO 22 HD2 0.04 0.30 -0.32 -0.04 3.68 3.66 2jj4A1 PRO 22 HD3 0.02 0.12 -0.02 -0.04 3.65 3.73 2jj4A1 TYR 23 H 0.03 0.29 -0.16 -0.55 8.29 7.89 2jj4A1 TYR 23 HA -0.12 0.05 0.48 -0.75 4.56 4.23 2jj4A1 TYR 23 HB2 0.48 0.04 0.09 -0.04 3.06 3.63 2jj4A1 TYR 23 HB3 0.10 0.14 0.06 -0.04 2.98 3.24 2jj4A1 TYR 23 HD2 0.11 0.06 0.08 -0.04 7.15 7.35 2jj4A1 TYR 23 HE2 0.06 0.04 -0.04 -0.04 6.85 6.87 2jj4A1 LEU 24 H 0.34 0.57 -0.08 -0.55 8.37 8.66 2jj4A1 LEU 24 HA 0.41 0.01 0.28 -0.75 4.35 4.29 2jj4A1 LEU 24 HB2 0.14 0.07 0.06 -0.04 1.64 1.87 2jj4A1 LEU 24 HB3 0.12 0.01 -0.07 -0.04 1.64 1.65 2jj4A1 LEU 24 HG 0.26 0.04 -0.07 -0.04 1.64 1.82 2jj4A1 LEU 24 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.74 2jj4A1 LEU 24 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.93 2jj4A1 GLN 25 H 0.05 0.53 -0.22 -0.55 8.47 8.28 2jj4A1 GLN 25 HA 0.02 0.05 0.57 -0.75 4.36 4.23 2jj4A1 GLN 25 HB2 -0.04 0.11 0.15 -0.04 2.15 2.33 2jj4A1 GLN 25 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.88 2jj4A1 GLN 25 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.36 2jj4A1 GLN 25 HG3 0.01 0.04 0.02 -0.04 2.39 2.43 2jj4A1 GLN 25 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 2jj4A1 GLN 25 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2jj4A1 GLN 26 H -0.11 0.30 -0.30 -0.55 8.47 7.81 2jj4A1 GLN 26 HA -0.21 -0.02 0.32 -0.75 4.36 3.69 2jj4A1 GLN 26 HB2 -0.33 0.20 0.25 -0.04 2.15 2.23 2jj4A1 GLN 26 HB3 -0.97 0.05 0.10 -0.04 2.02 1.16 2jj4A1 GLN 26 HG2 -0.32 -0.03 0.09 -0.04 2.40 2.10 2jj4A1 GLN 26 HG3 -0.28 -0.06 0.02 -0.04 2.39 2.03 2jj4A1 GLN 26 HE21 -0.13 -0.01 -0.04 -0.04 6.97 6.75 2jj4A1 GLN 26 HE22 -0.32 -0.00 -0.03 -0.04 7.69 7.30 2jj4A1 PHE 27 H -0.07 0.46 -0.22 -0.55 8.34 7.95 2jj4A1 PHE 27 HA 0.01 0.18 0.84 -0.75 4.62 4.90 2jj4A1 PHE 27 HB2 -0.03 0.04 0.00 -0.04 3.15 3.12 2jj4A1 PHE 27 HB3 -0.02 -0.10 0.09 -0.04 3.06 2.98 2jj4A1 PHE 27 HD2 -0.09 0.03 -0.08 -0.04 7.28 7.10 2jj4A1 PHE 27 HE2 -0.02 0.11 -0.03 -0.04 7.38 7.40 2jj4A1 PHE 27 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.21 2jj4A1 ALA 28 H 0.05 0.35 -0.47 -0.55 8.40 7.79 2jj4A1 ALA 28 HA 0.08 0.02 0.40 -0.75 4.34 4.08 2jj4A1 ALA 28 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 2jj4A1 GLY 29 H 0.05 0.19 0.02 -0.55 8.43 8.15 2jj4A1 GLY 29 HA2 0.03 0.34 0.46 -0.51 4.01 4.33 2jj4A1 GLY 29 HA3 0.03 -0.01 0.51 -0.51 4.01 4.04 2jj4A1 ARG 30 H 0.09 0.32 -0.44 -0.55 8.46 7.87 2jj4A1 ARG 30 HA 0.05 0.09 0.49 -0.75 4.34 4.22 2jj4A1 THR 31 H 0.02 0.09 0.25 -0.55 8.28 8.10 2jj4A1 THR 31 HA 0.02 0.25 0.94 -0.75 4.39 4.84 2jj4A1 THR 31 HB 0.02 -0.14 0.14 -0.04 4.32 4.29 2jj4A1 THR 31 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2jj4A1 VAL 32 H 0.01 0.83 0.26 -0.55 8.24 8.79 2jj4A1 VAL 32 HA -0.03 0.17 1.07 -0.75 4.13 4.59 2jj4A1 VAL 32 HB -0.03 -0.03 0.00 -0.04 2.12 2.03 2jj4A1 VAL 32 HG13 -0.07 -0.03 -0.25 -0.04 0.97 0.57 2jj4A1 VAL 32 HG23 -0.11 0.02 -0.34 -0.04 0.95 0.48 2jj4A1 VAL 33 H 0.01 0.60 0.32 -0.55 8.24 8.62 2jj4A1 VAL 33 HA 0.03 0.25 1.07 -0.75 4.13 4.72 2jj4A1 VAL 33 HB 0.02 -0.01 0.22 -0.04 2.12 2.31 2jj4A1 VAL 33 HG13 0.04 0.00 -0.14 -0.04 0.97 0.83 2jj4A1 VAL 33 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 2jj4A1 VAL 34 H 0.05 0.77 0.42 -0.55 8.24 8.93 2jj4A1 VAL 34 HA 0.04 0.27 1.02 -0.75 4.13 4.70 2jj4A1 VAL 34 HB 0.06 -0.00 0.09 -0.04 2.12 2.22 2jj4A1 VAL 34 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.79 2jj4A1 VAL 34 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 2jj4A1 LYS 35 H 0.06 0.72 0.39 -0.55 8.42 9.04 2jj4A1 LYS 35 HA 0.10 0.38 1.02 -0.75 4.32 5.07 2jj4A1 LYS 35 HB2 0.05 0.05 0.06 -0.04 1.87 1.99 2jj4A1 LYS 35 HB3 0.05 -0.12 0.32 -0.04 1.79 2.00 2jj4A1 LYS 35 HG2 0.05 0.08 -0.19 -0.04 1.46 1.37 2jj4A1 LYS 35 HG3 0.04 -0.13 -0.14 -0.04 1.46 1.19 2jj4A1 LYS 35 HD2 0.04 -0.00 -0.39 -0.04 1.69 1.29 2jj4A1 LYS 35 HD3 0.07 0.15 -0.26 -0.04 1.68 1.60 2jj4A1 LYS 35 HE2 0.03 -0.18 -0.15 -0.04 2.99 2.64 2jj4A1 LYS 35 HE3 0.02 0.06 -0.05 -0.04 2.99 2.97 2jj4A1 TYR 36 H 0.24 0.47 0.15 -0.55 8.29 8.59 2jj4A1 TYR 36 HA 0.04 -0.01 0.53 -0.75 4.56 4.36 2jj4A1 TYR 36 HB2 0.04 0.04 -0.01 -0.04 3.06 3.09 2jj4A1 TYR 36 HB3 0.07 0.06 0.09 -0.04 2.98 3.16 2jj4A1 TYR 36 HD2 0.02 -0.03 -0.10 -0.04 7.15 7.00 2jj4A1 TYR 36 HE2 -0.02 0.15 -0.10 -0.04 6.85 6.84 2jj4A1 GLY 37 H -0.14 0.21 0.18 -0.55 8.43 8.13 2jj4A1 GLY 37 HA2 -0.27 0.07 0.59 -0.51 4.01 3.89 2jj4A1 GLY 37 HA3 -0.08 0.03 0.19 -0.51 4.01 3.64 2jj4A1 GLY 38 H -0.12 0.13 0.09 -0.55 8.43 7.98 2jj4A1 GLY 38 HA2 -0.06 0.05 0.37 -0.51 4.01 3.85 2jj4A1 GLY 38 HA3 -0.06 0.06 0.35 -0.51 4.01 3.85 2jj4A1 ALA 39 H -0.05 0.20 0.22 -0.55 8.40 8.22 2jj4A1 ALA 39 HA -0.03 0.07 0.36 -0.75 4.34 3.98 2jj4A1 ALA 39 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 2jj4A1 ALA 40 H -0.05 0.18 -0.14 -0.55 8.40 7.85 2jj4A1 ALA 40 HA 0.01 0.12 0.31 -0.75 4.34 4.03 2jj4A1 ALA 40 HB3 0.06 0.07 0.03 -0.04 1.41 1.53 2jj4A1 MET 41 H -0.13 0.09 -1.16 -0.55 8.47 6.72 2jj4A1 MET 41 HA -0.10 0.22 0.60 -0.75 4.52 4.48 2jj4A1 MET 41 HB2 -0.73 -0.13 -0.37 -0.04 2.15 0.87 2jj4A1 MET 41 HB3 -0.22 0.01 -0.13 -0.04 2.03 1.65 2jj4A1 MET 41 HG2 -0.09 0.01 -0.18 -0.04 2.63 2.34 2jj4A1 MET 41 HG3 -0.17 0.10 -0.06 -0.04 2.56 2.40 2jj4A1 MET 41 HE3 0.06 0.05 -0.01 -0.04 2.10 2.16 2jj4A1 LYS 42 H -0.05 0.36 0.02 -0.55 8.42 8.20 2jj4A1 LYS 42 HA 0.00 0.10 0.52 -0.75 4.32 4.19 2jj4A1 GLN 43 H -0.01 0.33 0.04 -0.55 8.47 8.29 2jj4A1 GLN 43 HA -0.00 0.06 0.45 -0.75 4.36 4.12 2jj4A1 GLU 44 H 0.01 0.21 0.21 -0.55 8.60 8.48 2jj4A1 GLU 44 HA 0.02 0.13 0.35 -0.75 4.29 4.04 2jj4A1 GLU 44 HB2 0.01 0.10 0.15 -0.04 2.09 2.31 2jj4A1 GLU 44 HB3 0.00 -0.06 0.18 -0.04 1.99 2.08 2jj4A1 GLU 44 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2jj4A1 GLU 44 HG3 0.00 -0.02 -0.33 -0.04 2.34 1.96 2jj4A1 GLU 45 H -0.01 0.13 -0.06 -0.55 8.60 8.11 2jj4A1 GLU 45 HA -0.02 0.09 0.28 -0.75 4.29 3.88 2jj4A1 LEU 46 H -0.01 0.14 -0.64 -0.55 8.37 7.31 2jj4A1 LEU 46 HA -0.06 0.02 0.63 -0.75 4.35 4.18 2jj4A1 LEU 46 HB2 0.01 0.16 0.04 -0.04 1.64 1.81 2jj4A1 LEU 46 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.52 2jj4A1 LEU 46 HG -0.02 -0.11 -0.10 -0.04 1.64 1.37 2jj4A1 LEU 46 HD13 -0.01 0.11 -0.14 -0.04 0.93 0.85 2jj4A1 LEU 46 HD23 -0.04 0.04 -0.31 -0.04 0.89 0.53 2jj4A1 LYS 47 H 0.04 0.70 0.09 -0.55 8.42 8.69 2jj4A1 LYS 47 HA 0.21 0.15 0.53 -0.75 4.32 4.46 2jj4A1 LYS 47 HB2 0.14 0.08 -0.10 -0.04 1.87 1.95 2jj4A1 LYS 47 HB3 0.06 -0.03 0.07 -0.04 1.79 1.84 2jj4A1 LYS 47 HG2 0.05 -0.02 -0.37 -0.04 1.46 1.08 2jj4A1 LYS 47 HG3 0.17 -0.06 -0.03 -0.04 1.46 1.50 2jj4A1 LYS 47 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.58 2jj4A1 LYS 47 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 2jj4A1 LYS 47 HE2 0.13 -0.08 -0.04 -0.04 2.99 2.96 2jj4A1 LYS 47 HE3 0.11 0.33 0.01 -0.04 2.99 3.39 2jj4A1 GLU 48 H 0.02 0.76 -0.08 -0.55 8.60 8.76 2jj4A1 GLU 48 HA 0.00 0.04 0.36 -0.75 4.29 3.94 2jj4A1 GLU 48 HB2 0.00 0.11 0.01 -0.04 2.09 2.17 2jj4A1 GLU 48 HB3 -0.00 0.03 -0.11 -0.04 1.99 1.87 2jj4A1 GLU 48 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 2jj4A1 GLU 48 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2jj4A1 ALA 49 H -0.03 0.19 -0.50 -0.55 8.40 7.52 2jj4A1 ALA 49 HA 0.07 0.07 0.49 -0.75 4.34 4.22 2jj4A1 ALA 49 HB3 -0.34 0.05 0.22 -0.04 1.41 1.29 2jj4A1 VAL 50 H 0.03 0.64 -0.05 -0.55 8.24 8.31 2jj4A1 VAL 50 HA 0.07 -0.10 0.40 -0.75 4.13 3.75 2jj4A1 VAL 50 HB 0.01 0.22 0.19 -0.04 2.12 2.50 2jj4A1 VAL 50 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 2jj4A1 VAL 50 HG23 0.16 0.02 0.04 -0.04 0.95 1.12 2jj4A1 MET 51 H -0.04 0.47 -0.09 -0.55 8.47 8.26 2jj4A1 MET 51 HA -0.06 -0.01 0.34 -0.75 4.52 4.04 2jj4A1 MET 51 HB2 -0.02 0.13 0.05 -0.04 2.15 2.27 2jj4A1 MET 51 HB3 -0.04 0.00 -0.08 -0.04 2.03 1.88 2jj4A1 MET 51 HG2 -0.07 0.29 0.08 -0.04 2.63 2.89 2jj4A1 MET 51 HG3 -0.07 -0.03 -0.04 -0.04 2.56 2.38 2jj4A1 MET 51 HE3 -0.43 0.01 -0.01 -0.04 2.10 1.62 2jj4A1 ARG 52 H 0.04 0.38 -0.27 -0.55 8.46 8.05 2jj4A1 ARG 52 HA 0.05 0.07 0.42 -0.75 4.34 4.12 2jj4A1 ARG 52 HB2 0.12 0.10 0.17 -0.04 1.90 2.25 2jj4A1 ARG 52 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 2jj4A1 ARG 52 HG2 0.03 0.03 0.05 -0.04 1.67 1.75 2jj4A1 ARG 52 HG3 0.04 0.10 0.08 -0.04 1.67 1.85 2jj4A1 ARG 52 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2jj4A1 ARG 52 HD3 0.12 -0.04 -0.01 -0.04 3.22 3.25 2jj4A1 ASP 53 H 0.10 0.48 -0.10 -0.55 8.40 8.32 2jj4A1 ASP 53 HA 0.07 0.03 0.46 -0.75 4.63 4.44 2jj4A1 ASP 53 HB2 0.09 0.14 0.22 -0.04 2.71 3.12 2jj4A1 ASP 53 HB3 0.10 -0.08 -0.01 -0.04 2.70 2.67 2jj4A1 ILE 54 H 0.05 0.70 -0.04 -0.55 8.25 8.41 2jj4A1 ILE 54 HA 0.06 -0.02 0.31 -0.75 4.18 3.78 2jj4A1 ILE 54 HB -0.01 0.11 0.14 -0.04 1.89 2.08 2jj4A1 ILE 54 HG12 0.01 0.08 -0.04 -0.04 1.49 1.49 2jj4A1 ILE 54 HG13 -0.05 -0.07 -0.11 -0.04 1.21 0.95 2jj4A1 ILE 54 HG23 0.00 0.00 -0.19 -0.04 0.93 0.71 2jj4A1 ILE 54 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2jj4A1 VAL 55 H 0.04 0.67 -0.06 -0.55 8.24 8.34 2jj4A1 VAL 55 HA 0.01 0.03 0.38 -0.75 4.13 3.80 2jj4A1 VAL 55 HB 0.04 0.06 0.05 -0.04 2.12 2.22 2jj4A1 VAL 55 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 2jj4A1 VAL 55 HG23 -0.00 0.03 0.00 -0.04 0.95 0.93 2jj4A1 PHE 56 H 0.19 0.55 -0.20 -0.55 8.34 8.32 2jj4A1 PHE 56 HA -0.02 0.02 0.47 -0.75 4.62 4.34 2jj4A1 PHE 56 HB2 -0.04 -0.00 0.12 -0.04 3.15 3.18 2jj4A1 PHE 56 HB3 -0.00 0.08 0.21 -0.04 3.06 3.30 2jj4A1 PHE 56 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.17 2jj4A1 PHE 56 HE2 -0.46 -0.01 -0.06 -0.04 7.38 6.81 2jj4A1 PHE 56 HZ -0.40 -0.00 -0.04 -0.04 7.32 6.84 2jj4A1 LEU 57 H 0.22 0.59 -0.09 -0.55 8.37 8.54 2jj4A1 LEU 57 HA 0.07 -0.02 0.39 -0.75 4.35 4.03 2jj4A1 LEU 57 HB2 0.09 0.17 0.14 -0.04 1.64 2.00 2jj4A1 LEU 57 HB3 0.08 -0.03 -0.10 -0.04 1.64 1.54 2jj4A1 LEU 57 HG 0.28 0.15 -0.00 -0.04 1.64 2.02 2jj4A1 LEU 57 HD13 0.06 -0.05 -0.14 -0.04 0.93 0.76 2jj4A1 LEU 57 HD23 0.28 -0.02 -0.09 -0.04 0.89 1.02 2jj4A1 ALA 58 H 0.01 0.47 -0.10 -0.55 8.40 8.24 2jj4A1 ALA 58 HA -0.01 0.29 0.46 -0.75 4.34 4.33 2jj4A1 ALA 58 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2jj4A1 CYS 59 H -0.08 0.54 -0.17 -0.55 8.50 8.24 2jj4A1 CYS 59 HA -0.08 0.01 0.34 -0.75 4.58 4.10 2jj4A1 CYS 59 HB2 -0.07 0.06 0.13 -0.04 2.97 3.05 2jj4A1 CYS 59 HB3 -0.21 0.06 0.20 -0.04 2.97 2.98 2jj4A1 VAL 60 H -0.30 0.50 -0.12 -0.55 8.24 7.77 2jj4A1 VAL 60 HA -0.18 -0.04 0.41 -0.75 4.13 3.56 2jj4A1 VAL 60 HB -0.25 0.12 0.17 -0.04 2.12 2.12 2jj4A1 VAL 60 HG13 -0.00 -0.04 -0.12 -0.04 0.97 0.77 2jj4A1 VAL 60 HG23 -0.75 -0.02 0.03 -0.04 0.95 0.17 2jj4A1 GLY 61 H -0.06 0.39 -0.16 -0.55 8.43 8.05 2jj4A1 GLY 61 HA2 -0.02 0.10 0.31 -0.51 4.01 3.88 2jj4A1 GLY 61 HA3 -0.01 0.07 0.96 -0.51 4.01 4.52 2jj4A1 MET 62 H 0.00 0.21 0.16 -0.55 8.47 8.30 2jj4A1 MET 62 HA 0.04 0.10 0.75 -0.75 4.52 4.66 2jj4A1 MET 62 HB2 0.04 -0.06 -0.09 -0.04 2.15 1.99 2jj4A1 MET 62 HB3 0.04 -0.00 0.04 -0.04 2.03 2.06 2jj4A1 MET 62 HG2 0.10 0.17 0.06 -0.04 2.63 2.91 2jj4A1 MET 62 HG3 0.09 -0.04 -0.01 -0.04 2.56 2.57 2jj4A1 MET 62 HE3 0.27 -0.00 -0.18 -0.04 2.10 2.15 2jj4A1 ARG 63 H 0.02 0.63 0.21 -0.55 8.46 8.78 2jj4A1 ARG 63 HA 0.03 0.31 0.87 -0.75 4.34 4.80 2jj4A1 ARG 63 HB2 0.03 -0.21 0.16 -0.04 1.90 1.84 2jj4A1 ARG 63 HB3 0.03 0.01 0.02 -0.04 1.80 1.82 2jj4A1 ARG 63 HG2 0.03 0.15 -0.30 -0.04 1.67 1.50 2jj4A1 ARG 63 HG3 0.03 0.11 -0.28 -0.04 1.67 1.50 2jj4A1 ARG 63 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.08 2jj4A1 ARG 63 HD3 0.03 -0.08 -0.11 -0.04 3.22 3.03 2jj4A1 PRO 64 HA 0.02 0.23 0.84 -0.51 4.44 5.03 2jj4A1 PRO 64 HB2 0.03 -0.08 -0.06 -0.04 2.28 2.13 2jj4A1 PRO 64 HB3 0.03 -0.06 0.01 -0.04 2.02 1.97 2jj4A1 PRO 64 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2jj4A1 PRO 64 HG3 0.03 -0.04 -0.11 -0.04 2.03 1.87 2jj4A1 PRO 64 HD2 0.03 0.16 0.20 -0.04 3.68 4.02 2jj4A1 PRO 64 HD3 0.02 0.51 -0.03 -0.04 3.65 4.11 2jj4A1 VAL 65 H 0.03 0.65 0.43 -0.55 8.24 8.80 2jj4A1 VAL 65 HA 0.06 0.32 1.00 -0.75 4.13 4.75 2jj4A1 VAL 65 HB 0.04 -0.11 0.08 -0.04 2.12 2.09 2jj4A1 VAL 65 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.75 2jj4A1 VAL 65 HG23 0.05 0.03 -0.24 -0.04 0.95 0.76 2jj4A1 VAL 66 H 0.06 0.67 0.28 -0.55 8.24 8.71 2jj4A1 VAL 66 HA 0.08 0.17 0.98 -0.75 4.13 4.61 2jj4A1 VAL 66 HB 0.05 0.03 0.19 -0.04 2.12 2.35 2jj4A1 VAL 66 HG13 0.09 -0.05 -0.14 -0.04 0.97 0.83 2jj4A1 VAL 66 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 2jj4A1 VAL 67 H 0.11 0.74 0.46 -0.55 8.24 9.00 2jj4A1 VAL 67 HA 0.12 0.34 0.97 -0.75 4.13 4.79 2jj4A1 VAL 67 HB 0.07 -0.07 0.06 -0.04 2.12 2.14 2jj4A1 VAL 67 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.79 2jj4A1 VAL 67 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 2jj4A1 HIS 68 H -0.03 0.63 0.34 -0.55 8.41 8.79 2jj4A1 HIS 68 HA 0.09 0.15 1.01 -0.75 4.63 5.13 2jj4A1 HIS 68 HB2 0.16 0.03 0.09 -0.04 3.26 3.50 2jj4A1 HIS 68 HB3 0.23 -0.01 -0.24 -0.04 3.20 3.13 2jj4A1 HIS 68 HD2 0.08 0.05 -0.38 -0.04 6.97 6.68 2jj4A1 HIS 68 HE1 0.06 0.16 0.07 -0.04 7.75 7.99 2jj4A1 GLY 69 H 0.11 0.17 0.11 -0.55 8.43 8.28 2jj4A1 GLY 69 HA2 -0.03 0.19 0.84 -0.51 4.01 4.50 2jj4A1 GLY 69 HA3 0.03 -0.14 0.50 -0.51 4.01 3.89 2jj4A1 GLY 70 H 0.06 -0.02 0.20 -0.55 8.43 8.13 2jj4A1 GLY 70 HA2 0.05 -0.01 0.33 -0.51 4.01 3.88 2jj4A1 GLY 70 HA3 0.11 0.31 0.87 -0.51 4.01 4.79 2jj4A1 GLY 71 H 0.07 0.06 0.23 -0.55 8.43 8.25 2jj4A1 GLY 71 HA2 0.16 0.10 0.45 -0.51 4.01 4.22 2jj4A1 GLY 71 HA3 0.14 0.11 0.40 -0.51 4.01 4.14 2jj4A1 PRO 72 HA 0.03 0.11 0.42 -0.51 4.44 4.49 2jj4A1 PRO 72 HB2 0.01 0.05 -0.03 -0.04 2.28 2.28 2jj4A1 PRO 72 HB3 -0.00 0.12 0.05 -0.04 2.02 2.15 2jj4A1 PRO 72 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2jj4A1 PRO 72 HG3 -0.02 0.11 0.08 -0.04 2.03 2.15 2jj4A1 PRO 72 HD2 0.03 -0.05 0.10 -0.04 3.68 3.71 2jj4A1 PRO 72 HD3 0.02 0.11 0.20 -0.04 3.65 3.93 2jj4A1 GLU 73 H 0.07 0.01 -0.46 -0.55 8.60 7.68 2jj4A1 GLU 73 HA 0.10 0.10 0.43 -0.75 4.29 4.18 2jj4A1 GLU 73 HB2 0.11 0.12 0.12 -0.04 2.09 2.40 2jj4A1 GLU 73 HB3 0.16 0.04 -0.02 -0.04 1.99 2.13 2jj4A1 GLU 73 HG2 0.06 -0.12 -0.03 -0.04 2.34 2.20 2jj4A1 GLU 73 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 2jj4A1 ILE 74 H 0.13 0.46 -0.05 -0.55 8.25 8.25 2jj4A1 ILE 74 HA 0.21 0.04 0.48 -0.75 4.18 4.15 2jj4A1 ILE 74 HB 0.13 0.07 0.16 -0.04 1.89 2.21 2jj4A1 ILE 74 HG12 0.08 -0.02 0.02 -0.04 1.49 1.54 2jj4A1 ILE 74 HG13 0.11 0.22 0.06 -0.04 1.21 1.56 2jj4A1 ILE 74 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 2jj4A1 ILE 74 HD13 0.07 -0.05 -0.09 -0.04 0.88 0.77 2jj4A1 ASN 75 H 0.12 0.56 -0.02 -0.55 8.53 8.64 2jj4A1 ASN 75 HA 0.11 -0.04 0.33 -0.75 4.76 4.41 2jj4A1 ASN 75 HB2 0.06 0.19 0.16 -0.04 2.88 3.24 2jj4A1 ASN 75 HB3 0.05 0.02 -0.00 -0.04 2.79 2.82 2jj4A1 ASN 75 HD21 0.03 -0.08 -0.15 -0.04 7.03 6.79 2jj4A1 ASN 75 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 2jj4A1 ALA 76 H 0.05 0.31 -0.42 -0.55 8.40 7.80 2jj4A1 ALA 76 HA -0.09 0.03 0.38 -0.75 4.34 3.92 2jj4A1 ALA 76 HB3 -0.19 0.05 0.09 -0.04 1.41 1.32 2jj4A1 TRP 77 H 0.23 0.29 -0.04 -0.55 7.97 7.90 2jj4A1 TRP 77 HA 0.01 0.08 0.24 -0.75 4.62 4.20 2jj4A1 TRP 77 HB2 0.02 0.03 0.10 -0.04 3.23 3.34 2jj4A1 TRP 77 HB3 0.01 -0.02 -0.00 -0.04 3.23 3.18 2jj4A1 TRP 77 HD1 0.02 0.18 0.09 -0.04 7.22 7.47 2jj4A1 TRP 77 HE1 0.02 -0.00 -0.00 -0.04 10.20 10.17 2jj4A1 TRP 77 HE3 0.01 -0.01 -0.01 -0.04 7.59 7.54 2jj4A1 TRP 77 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 2jj4A1 TRP 77 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 2jj4A1 TRP 77 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2jj4A1 LEU 78 H 0.17 0.48 -0.21 -0.55 8.37 8.28 2jj4A1 LEU 78 HA 0.11 -0.02 0.50 -0.75 4.35 4.18 2jj4A1 LEU 78 HB2 0.08 0.15 0.07 -0.04 1.64 1.90 2jj4A1 LEU 78 HB3 0.07 -0.00 -0.12 -0.04 1.64 1.54 2jj4A1 LEU 78 HG 0.12 0.16 -0.08 -0.04 1.64 1.80 2jj4A1 LEU 78 HD13 0.08 -0.03 -0.19 -0.04 0.93 0.74 2jj4A1 LEU 78 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.83 2jj4A1 GLY 79 H 0.04 0.50 -0.08 -0.55 8.43 8.34 2jj4A1 GLY 79 HA2 0.02 0.03 0.48 -0.51 4.01 4.03 2jj4A1 GLY 79 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 2jj4A1 ARG 80 H 0.06 0.28 -1.12 -0.55 8.46 7.13 2jj4A1 ARG 80 HA -0.00 0.16 0.85 -0.75 4.34 4.59 2jj4A1 ARG 80 HB2 0.04 0.06 0.06 -0.04 1.90 2.02 2jj4A1 ARG 80 HB3 0.03 -0.05 0.14 -0.04 1.80 1.87 2jj4A1 ARG 80 HG2 -0.14 -0.03 0.01 -0.04 1.67 1.48 2jj4A1 ARG 80 HG3 -0.14 0.08 -0.39 -0.04 1.67 1.18 2jj4A1 ARG 80 HD2 -0.45 -0.03 -0.13 -0.04 3.22 2.57 2jj4A1 ARG 80 HD3 -0.72 -0.06 -0.23 -0.04 3.22 2.17 2jj4A1 VAL 81 H 0.07 0.38 0.18 -0.55 8.24 8.32 2jj4A1 VAL 81 HA 0.06 0.18 0.77 -0.75 4.13 4.38 2jj4A1 VAL 81 HB 0.07 -0.03 0.08 -0.04 2.12 2.19 2jj4A1 VAL 81 HG13 0.04 -0.01 0.10 -0.04 0.97 1.05 2jj4A1 VAL 81 HG23 0.13 0.07 -0.06 -0.04 0.95 1.04 2jj4A1 GLY 82 H 0.04 0.09 0.03 -0.55 8.43 8.04 2jj4A1 GLY 82 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 2jj4A1 GLY 82 HA3 0.02 0.09 0.47 -0.51 4.01 4.08 2jj4A1 ILE 83 H 0.04 0.49 0.10 -0.55 8.25 8.32 2jj4A1 ILE 83 HA 0.02 0.17 0.87 -0.75 4.18 4.49 2jj4A1 ILE 83 HB 0.04 -0.06 -0.06 -0.04 1.89 1.77 2jj4A1 ILE 83 HG12 0.03 0.07 -0.23 -0.04 1.49 1.31 2jj4A1 ILE 83 HG13 0.04 -0.01 -0.45 -0.04 1.21 0.75 2jj4A1 ILE 83 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 2jj4A1 ILE 83 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 2jj4A1 GLU 84 H 0.03 0.14 0.09 -0.55 8.60 8.31 2jj4A1 GLU 84 HA 0.04 0.22 0.72 -0.75 4.29 4.51 2jj4A1 GLU 84 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 2jj4A1 GLU 84 HB3 0.03 0.10 -0.02 -0.04 1.99 2.06 2jj4A1 GLU 84 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 2jj4A1 GLU 84 HG3 0.02 -0.02 -0.32 -0.04 2.34 1.98 2jj4A1 PRO 85 HA 0.10 -0.01 0.42 -0.51 4.44 4.44 2jj4A1 PRO 85 HB2 0.15 0.02 0.01 -0.04 2.28 2.42 2jj4A1 PRO 85 HB3 0.24 -0.05 0.05 -0.04 2.02 2.22 2jj4A1 PRO 85 HG2 0.07 0.04 0.09 -0.04 2.03 2.20 2jj4A1 PRO 85 HG3 0.09 0.06 0.11 -0.04 2.03 2.25 2jj4A1 PRO 85 HD2 0.05 0.10 0.21 -0.04 3.68 3.99 2jj4A1 PRO 85 HD3 0.05 0.27 0.29 -0.04 3.65 4.22 2jj4A1 GLN 86 H 0.05 0.11 0.06 -0.55 8.47 8.15 2jj4A1 GLN 86 HA 0.12 0.14 0.80 -0.75 4.36 4.66 2jj4A1 GLN 86 HB2 0.02 0.20 -0.21 -0.04 2.15 2.12 2jj4A1 GLN 86 HB3 -0.03 0.04 0.22 -0.04 2.02 2.21 2jj4A1 GLN 86 HG2 0.02 -0.06 -0.09 -0.04 2.40 2.22 2jj4A1 GLN 86 HG3 0.04 0.05 0.00 -0.04 2.39 2.44 2jj4A1 GLN 86 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2jj4A1 GLN 86 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 2jj4A1 PHE 87 H 0.30 0.27 0.15 -0.55 8.34 8.50 2jj4A1 PHE 87 HA 0.05 0.09 1.04 -0.75 4.62 5.06 2jj4A1 PHE 87 HB2 0.02 0.03 0.03 -0.04 3.15 3.19 2jj4A1 PHE 87 HB3 0.02 -0.04 -0.20 -0.04 3.06 2.80 2jj4A1 PHE 87 HD2 0.02 0.03 -0.36 -0.04 7.28 6.93 2jj4A1 PHE 87 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 2jj4A1 PHE 87 HZ 0.02 -0.07 -0.03 -0.04 7.32 7.20 2jj4A1 HIS 88 H 0.15 0.72 0.17 -0.55 8.41 8.90 2jj4A1 HIS 88 HA 0.07 0.15 0.94 -0.75 4.63 5.02 2jj4A1 HIS 88 HB2 0.02 -0.00 -0.11 -0.04 3.26 3.13 2jj4A1 HIS 88 HB3 0.02 0.02 0.12 -0.04 3.20 3.31 2jj4A1 HIS 88 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 2jj4A1 HIS 88 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 2jj4A1 ASN 89 H -0.06 0.18 0.02 -0.55 8.53 8.13 2jj4A1 ASN 89 HA -0.05 0.01 0.32 -0.75 4.76 4.29 2jj4A1 ASN 89 HB2 -0.09 0.01 0.15 -0.04 2.88 2.92 2jj4A1 ASN 89 HB3 -0.24 0.02 0.03 -0.04 2.79 2.57 2jj4A1 ASN 89 HD21 0.02 -0.02 0.06 -0.04 7.03 7.06 2jj4A1 ASN 89 HD22 -0.02 -0.07 0.27 -0.04 7.74 7.88 2jj4A1 GLY 90 H 0.09 0.08 -0.20 -0.55 8.43 7.86 2jj4A1 GLY 90 HA2 0.07 -0.04 0.32 -0.51 4.01 3.86 2jj4A1 GLY 90 HA3 0.04 0.20 0.75 -0.51 4.01 4.49 2jj4A1 LEU 91 H 0.06 0.40 -0.35 -0.55 8.37 7.93 2jj4A1 LEU 91 HA 0.05 0.05 0.67 -0.75 4.35 4.36 2jj4A1 ARG 92 H -0.17 0.11 0.14 -0.55 8.46 7.99 2jj4A1 ARG 92 HA -0.84 0.05 0.69 -0.75 4.34 3.48 2jj4A1 ARG 92 HB2 -1.01 -0.07 0.06 -0.04 1.90 0.83 2jj4A1 ARG 92 HB3 -0.33 -0.02 0.08 -0.04 1.80 1.48 2jj4A1 ARG 92 HG2 -0.43 0.24 -0.22 -0.04 1.67 1.22 2jj4A1 ARG 92 HG3 -1.23 -0.10 -0.09 -0.04 1.67 0.22 2jj4A1 ARG 92 HD2 -0.17 -0.04 -0.08 -0.04 3.22 2.88 2jj4A1 ARG 92 HD3 -0.14 0.04 -0.14 -0.04 3.22 2.94 2jj4A1 VAL 93 H -0.20 0.48 0.38 -0.55 8.24 8.34 2jj4A1 VAL 93 HA -0.06 0.14 0.52 -0.75 4.13 3.98 2jj4A1 THR 94 H -0.04 0.50 0.23 -0.55 8.28 8.42 2jj4A1 THR 94 HA -0.03 0.12 0.95 -0.75 4.39 4.67 2jj4A1 THR 94 HB 0.02 -0.03 -0.07 -0.04 4.32 4.20 2jj4A1 THR 94 HG23 -0.07 -0.02 -0.25 -0.04 1.22 0.83 2jj4A1 ASP 95 H 0.01 0.19 0.11 -0.55 8.40 8.16 2jj4A1 ASP 95 HA 0.04 0.16 0.65 -0.75 4.63 4.72 2jj4A1 ASP 95 HB2 0.03 -0.04 0.22 -0.04 2.71 2.88 2jj4A1 ASP 95 HB3 -0.00 0.15 0.09 -0.04 2.70 2.89 2jj4A1 ALA 96 H 0.17 0.22 0.18 -0.55 8.40 8.42 2jj4A1 ALA 96 HA 0.02 0.12 0.42 -0.75 4.34 4.15 2jj4A1 ALA 96 HB3 0.13 0.04 0.12 -0.04 1.41 1.66 2jj4A1 ASP 97 H 0.04 0.06 -0.12 -0.55 8.40 7.83 2jj4A1 ASP 97 HA -0.01 0.17 0.54 -0.75 4.63 4.58 2jj4A1 ASP 97 HB2 0.02 -0.06 0.09 -0.04 2.71 2.71 2jj4A1 ASP 97 HB3 0.01 0.09 -0.05 -0.04 2.70 2.71 2jj4A1 THR 98 H 0.02 0.02 -0.21 -0.55 8.28 7.57 2jj4A1 THR 98 HA 0.01 0.15 0.44 -0.75 4.39 4.24 2jj4A1 THR 98 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2jj4A1 THR 98 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 2jj4A1 MET 99 H 0.00 0.49 -0.29 -0.55 8.47 8.12 2jj4A1 MET 99 HA -0.03 -0.01 0.40 -0.75 4.52 4.13 2jj4A1 MET 99 HB2 -0.03 0.10 0.03 -0.04 2.15 2.21 2jj4A1 MET 99 HB3 -0.13 0.12 0.10 -0.04 2.03 2.08 2jj4A1 MET 99 HG2 -0.35 0.07 -0.06 -0.04 2.63 2.25 2jj4A1 MET 99 HG3 -0.14 -0.08 -0.31 -0.04 2.56 1.98 2jj4A1 MET 99 HE3 -0.03 -0.03 -0.15 -0.04 2.10 1.85 2jj4A1 GLU 100 H -0.06 0.37 -0.27 -0.55 8.60 8.09 2jj4A1 GLU 100 HA -0.07 0.00 0.28 -0.75 4.29 3.75 2jj4A1 GLU 100 HB2 -0.05 0.13 0.17 -0.04 2.09 2.30 2jj4A1 GLU 100 HB3 -0.03 0.08 -0.02 -0.04 1.99 1.97 2jj4A1 GLU 100 HG2 -0.05 0.00 0.00 -0.04 2.34 2.26 2jj4A1 GLU 100 HG3 -0.07 -0.05 0.06 -0.04 2.34 2.25 2jj4A1 VAL 101 H -0.01 0.24 -0.49 -0.55 8.24 7.42 2jj4A1 VAL 101 HA -0.04 0.09 0.48 -0.75 4.13 3.91 2jj4A1 VAL 101 HB 0.03 0.10 0.08 -0.04 2.12 2.29 2jj4A1 VAL 101 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 2jj4A1 VAL 101 HG23 0.03 0.05 -0.01 -0.04 0.95 0.98 2jj4A1 VAL 102 H -0.00 0.49 -0.03 -0.55 8.24 8.15 2jj4A1 VAL 102 HA 0.02 -0.03 0.36 -0.75 4.13 3.73 2jj4A1 VAL 102 HB -0.01 0.16 0.20 -0.04 2.12 2.43 2jj4A1 VAL 102 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2jj4A1 VAL 102 HG23 0.00 0.07 0.03 -0.04 0.95 1.02 2jj4A1 GLU 103 H -0.03 0.64 -0.16 -0.55 8.60 8.51 2jj4A1 GLU 103 HA -0.02 -0.06 0.33 -0.75 4.29 3.79 2jj4A1 GLU 103 HB2 -0.05 0.03 -0.01 -0.04 2.09 2.03 2jj4A1 GLU 103 HB3 -0.05 0.18 0.01 -0.04 1.99 2.08 2jj4A1 GLU 103 HG2 -0.03 0.03 -0.14 -0.04 2.34 2.16 2jj4A1 GLU 103 HG3 -0.02 -0.09 -0.02 -0.04 2.34 2.17 2jj4A1 MET 104 H -0.06 0.41 -0.27 -0.55 8.47 8.01 2jj4A1 MET 104 HA -0.09 0.02 0.43 -0.75 4.52 4.13 2jj4A1 MET 104 HB2 -0.12 0.09 0.22 -0.04 2.15 2.29 2jj4A1 MET 104 HB3 -0.20 -0.03 0.00 -0.04 2.03 1.76 2jj4A1 MET 104 HG2 -0.09 -0.06 0.04 -0.04 2.63 2.48 2jj4A1 MET 104 HG3 -0.08 0.26 0.11 -0.04 2.56 2.82 2jj4A1 MET 104 HE3 -0.08 -0.00 -0.07 -0.04 2.10 1.90 2jj4A1 VAL 105 H -0.07 0.68 -0.10 -0.55 8.24 8.20 2jj4A1 VAL 105 HA -0.18 0.06 0.53 -0.75 4.13 3.78 2jj4A1 VAL 105 HB 0.03 0.05 0.14 -0.04 2.12 2.30 2jj4A1 VAL 105 HG13 0.13 -0.02 -0.27 -0.04 0.97 0.77 2jj4A1 VAL 105 HG23 -0.11 0.04 0.01 -0.04 0.95 0.85 2jj4A1 LEU 106 H 0.01 0.76 0.08 -0.55 8.37 8.67 2jj4A1 LEU 106 HA 0.14 0.03 0.29 -0.75 4.35 4.05 2jj4A1 LEU 106 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 2jj4A1 LEU 106 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 2jj4A1 LEU 106 HG 0.04 0.16 0.04 -0.04 1.64 1.83 2jj4A1 LEU 106 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 2jj4A1 LEU 106 HD23 0.10 0.01 -0.26 -0.04 0.89 0.69 2jj4A1 VAL 107 H 0.02 0.46 -0.03 -0.55 8.24 8.13 2jj4A1 VAL 107 HA 0.08 0.05 0.49 -0.75 4.13 3.99 2jj4A1 VAL 107 HB -0.00 0.18 0.10 -0.04 2.12 2.36 2jj4A1 VAL 107 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 2jj4A1 VAL 107 HG23 0.01 -0.04 0.04 -0.04 0.95 0.92 2jj4A1 GLY 108 H -0.03 0.21 -0.22 -0.55 8.43 7.85 2jj4A1 GLY 108 HA2 -0.03 0.06 0.40 -0.51 4.01 3.93 2jj4A1 GLY 108 HA3 -0.07 0.14 0.35 -0.51 4.01 3.92 2jj4A1 ARG 109 H -0.06 0.33 0.09 -0.55 8.46 8.27 2jj4A1 ARG 109 HA -0.03 0.16 0.49 -0.75 4.34 4.20 2jj4A1 ARG 109 HB2 -0.17 0.02 0.20 -0.04 1.90 1.92 2jj4A1 ARG 109 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 2jj4A1 ARG 109 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2jj4A1 ARG 109 HG3 -0.17 0.00 -0.02 -0.04 1.67 1.44 2jj4A1 ARG 109 HD2 0.21 0.00 -0.02 -0.04 3.22 3.38 2jj4A1 ARG 109 HD3 0.18 -0.03 -0.01 -0.04 3.22 3.32 2jj4A1 VAL 110 H 0.05 0.65 0.15 -0.55 8.24 8.54 2jj4A1 VAL 110 HA 0.04 0.08 0.46 -0.75 4.13 3.96 2jj4A1 VAL 110 HB 0.19 0.09 0.19 -0.04 2.12 2.55 2jj4A1 VAL 110 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 2jj4A1 VAL 110 HG23 0.11 0.01 -0.03 -0.04 0.95 1.00 2jj4A1 ASN 111 H 0.11 0.51 -0.03 -0.55 8.53 8.57 2jj4A1 ASN 111 HA -0.22 -0.02 0.34 -0.75 4.76 4.11 2jj4A1 ASN 111 HB2 0.32 0.08 0.22 -0.04 2.88 3.46 2jj4A1 ASN 111 HB3 0.08 0.32 0.12 -0.04 2.79 3.27 2jj4A1 ASN 111 HD21 0.16 0.39 0.09 -0.04 7.03 7.62 2jj4A1 ASN 111 HD22 0.62 -0.10 -0.10 -0.04 7.74 8.11 2jj4A1 LYS 112 H -0.00 0.28 -0.49 -0.55 8.42 7.66 2jj4A1 LYS 112 HA -0.03 0.00 0.47 -0.75 4.32 4.00 2jj4A1 ASP 113 H -0.03 0.34 -0.56 -0.55 8.40 7.60 2jj4A1 ASP 113 HA -0.01 0.11 0.80 -0.75 4.63 4.78 2jj4A1 ASP 113 HB2 0.02 0.10 0.16 -0.04 2.71 2.95 2jj4A1 ASP 113 HB3 0.00 0.16 0.25 -0.04 2.70 3.07 2jj4A1 ILE 114 H -0.08 0.46 0.02 -0.55 8.25 8.09 2jj4A1 ILE 114 HA -0.12 0.03 0.39 -0.75 4.18 3.72 2jj4A1 ILE 114 HB -0.16 0.13 0.14 -0.04 1.89 1.96 2jj4A1 ILE 114 HG12 -0.19 -0.05 -0.02 -0.04 1.49 1.19 2jj4A1 ILE 114 HG13 -0.08 0.06 0.06 -0.04 1.21 1.20 2jj4A1 ILE 114 HG23 -0.23 -0.01 -0.11 -0.04 0.93 0.54 2jj4A1 ILE 114 HD13 -0.41 -0.03 -0.13 -0.04 0.88 0.27 2jj4A1 VAL 115 H -0.07 0.56 0.01 -0.55 8.24 8.20 2jj4A1 VAL 115 HA -0.05 0.03 0.39 -0.75 4.13 3.75 2jj4A1 VAL 115 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 2jj4A1 VAL 115 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.70 2jj4A1 VAL 115 HG23 -0.05 0.05 -0.03 -0.04 0.95 0.88 2jj4A1 SER 116 H -0.03 0.23 -0.47 -0.55 8.46 7.65 2jj4A1 SER 116 HA -0.02 0.02 0.35 -0.75 4.49 4.08 2jj4A1 SER 116 HB2 -0.02 0.52 0.27 -0.04 3.95 4.68 2jj4A1 SER 116 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 2jj4A1 ARG 117 H -0.04 0.53 -0.24 -0.55 8.46 8.16 2jj4A1 ARG 117 HA -0.02 0.02 0.40 -0.75 4.34 3.99 2jj4A1 ARG 117 HB2 -0.06 0.11 0.17 -0.04 1.90 2.09 2jj4A1 ARG 117 HB3 -0.04 -0.06 -0.04 -0.04 1.80 1.62 2jj4A1 ARG 117 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.60 2jj4A1 ARG 117 HG3 -0.01 0.09 0.04 -0.04 1.67 1.74 2jj4A1 ARG 117 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 2jj4A1 ARG 117 HD3 -0.03 -0.01 -0.08 -0.04 3.22 3.06 2jj4A1 ILE 118 H -0.05 0.54 -0.07 -0.55 8.25 8.12 2jj4A1 ILE 118 HA -0.03 -0.00 0.37 -0.75 4.18 3.77 2jj4A1 ILE 118 HB -0.04 0.10 0.15 -0.04 1.89 2.06 2jj4A1 ILE 118 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.40 2jj4A1 ILE 118 HG13 -0.08 0.03 0.09 -0.04 1.21 1.22 2jj4A1 ILE 118 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.66 2jj4A1 ILE 118 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 2jj4A1 ASN 119 H -0.02 0.61 -0.13 -0.55 8.53 8.44 2jj4A1 ASN 119 HA -0.02 0.38 0.45 -0.75 4.76 4.82 2jj4A1 ASN 119 HB2 -0.01 0.11 0.16 -0.04 2.88 3.10 2jj4A1 ASN 119 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 2jj4A1 ASN 119 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.02 2jj4A1 ASN 119 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.59 2jj4A1 THR 120 H -0.01 0.43 -0.16 -0.55 8.28 7.98 2jj4A1 THR 120 HA -0.01 0.04 0.49 -0.75 4.39 4.16 2jj4A1 THR 120 HB -0.00 -0.08 0.08 -0.04 4.32 4.28 2jj4A1 THR 120 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 2jj4A1 THR 121 H -0.01 0.41 -0.24 -0.55 8.28 7.89 2jj4A1 THR 121 HA -0.00 -0.00 0.52 -0.75 4.39 4.15 2jj4A1 THR 121 HB -0.01 0.06 0.10 -0.04 4.32 4.43 2jj4A1 THR 121 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.11 2jj4A1 GLY 122 H -0.01 0.33 -0.34 -0.55 8.43 7.86 2jj4A1 GLY 122 HA2 -0.02 0.04 0.26 -0.51 4.01 3.77 2jj4A1 GLY 122 HA3 -0.01 0.09 0.79 -0.51 4.01 4.37 2jj4A1 GLY 123 H -0.02 0.36 0.06 -0.55 8.43 8.29 2jj4A1 GLY 123 HA2 -0.05 0.23 0.78 -0.51 4.01 4.46 2jj4A1 GLY 123 HA3 -0.03 -0.07 0.23 -0.51 4.01 3.63 2jj4A1 ARG 124 H -0.09 0.29 0.04 -0.55 8.46 8.15 2jj4A1 ARG 124 HA -0.03 0.17 0.87 -0.75 4.34 4.59 2jj4A1 ARG 124 HB2 -0.43 0.09 0.16 -0.04 1.90 1.69 2jj4A1 ARG 124 HB3 -0.19 -0.03 0.04 -0.04 1.80 1.58 2jj4A1 ARG 124 HG2 -0.10 -0.01 -0.02 -0.04 1.67 1.50 2jj4A1 ARG 124 HG3 -0.15 0.04 -0.30 -0.04 1.67 1.22 2jj4A1 ARG 124 HD2 -0.42 -0.05 -0.03 -0.04 3.22 2.68 2jj4A1 ARG 124 HD3 -0.18 -0.03 -0.04 -0.04 3.22 2.93 2jj4A1 ALA 125 H 0.00 0.16 -0.07 -0.55 8.40 7.94 2jj4A1 ALA 125 HA 0.04 0.25 0.76 -0.75 4.34 4.63 2jj4A1 ALA 125 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2jj4A1 VAL 126 H 0.01 0.59 0.12 -0.55 8.24 8.41 2jj4A1 VAL 126 HA -0.14 0.12 0.73 -0.75 4.13 4.09 2jj4A1 VAL 126 HB -0.10 -0.03 -0.01 -0.04 2.12 1.94 2jj4A1 VAL 126 HG13 -0.61 -0.00 -0.14 -0.04 0.97 0.18 2jj4A1 VAL 126 HG23 -0.05 0.02 -0.20 -0.04 0.95 0.68 2jj4A1 GLY 127 H -0.24 0.16 0.09 -0.55 8.43 7.89 2jj4A1 GLY 127 HA2 -0.11 0.19 0.77 -0.51 4.01 4.35 2jj4A1 GLY 127 HA3 -0.12 -0.02 0.33 -0.51 4.01 3.69 2jj4A1 PHE 128 H 0.08 0.96 0.56 -0.55 8.34 9.39 2jj4A1 PHE 128 HA 0.02 0.14 0.90 -0.75 4.62 4.93 2jj4A1 PHE 128 HB2 0.02 -0.02 -0.06 -0.04 3.15 3.05 2jj4A1 PHE 128 HB3 0.01 0.03 0.08 -0.04 3.06 3.14 2jj4A1 PHE 128 HD2 0.01 -0.07 -0.02 -0.04 7.28 7.16 2jj4A1 PHE 128 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.23 2jj4A1 PHE 128 HZ -0.04 0.03 -0.10 -0.04 7.32 7.16 2jj4A1 CYS 129 H 0.21 0.24 0.28 -0.55 8.50 8.68 2jj4A1 CYS 129 HA 0.07 0.22 0.62 -0.75 4.58 4.73 2jj4A1 CYS 129 HB2 0.03 0.04 0.25 -0.04 2.97 3.25 2jj4A1 CYS 129 HB3 0.06 0.05 0.10 -0.04 2.97 3.13 2jj4A1 GLY 130 H 0.02 0.33 0.27 -0.55 8.43 8.51 2jj4A1 GLY 130 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.84 2jj4A1 GLY 130 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 2jj4A1 THR 131 H 0.02 0.12 -0.15 -0.55 8.28 7.72 2jj4A1 THR 131 HA 0.00 0.18 0.34 -0.75 4.39 4.15 2jj4A1 THR 131 HB 0.02 -0.06 0.15 -0.04 4.32 4.38 2jj4A1 THR 131 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.18 2jj4A1 ASP 132 H 0.02 0.52 -0.26 -0.55 8.40 8.13 2jj4A1 ASP 132 HA 0.02 0.03 0.58 -0.75 4.63 4.51 2jj4A1 ASP 132 HB2 0.02 0.10 0.25 -0.04 2.71 3.03 2jj4A1 ASP 132 HB3 0.09 0.07 0.06 -0.04 2.70 2.87 2jj4A1 GLY 133 H -0.02 0.17 0.26 -0.55 8.43 8.29 2jj4A1 GLY 133 HA2 -0.04 0.03 0.32 -0.51 4.01 3.81 2jj4A1 GLY 133 HA3 -0.09 0.07 0.45 -0.51 4.01 3.92 2jj4A1 ARG 134 H -0.03 0.25 -0.38 -0.55 8.46 7.75 2jj4A1 ARG 134 HA -0.03 0.05 0.11 -0.75 4.34 3.71 2jj4A1 LEU 135 H -0.09 0.33 -0.47 -0.55 8.37 7.58 2jj4A1 LEU 135 HA -0.10 0.28 0.44 -0.75 4.35 4.21 2jj4A1 LEU 135 HB2 -0.21 0.28 0.14 -0.04 1.64 1.82 2jj4A1 LEU 135 HB3 -0.08 -0.18 0.06 -0.04 1.64 1.39 2jj4A1 LEU 135 HG -0.27 -0.02 0.01 -0.04 1.64 1.32 2jj4A1 LEU 135 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2jj4A1 LEU 135 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.66 2jj4A1 VAL 136 H -0.03 0.45 0.13 -0.55 8.24 8.24 2jj4A1 VAL 136 HA -0.02 0.29 0.91 -0.75 4.13 4.55 2jj4A1 VAL 136 HB -0.00 -0.21 0.06 -0.04 2.12 1.92 2jj4A1 VAL 136 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2jj4A1 VAL 136 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2jj4A1 LEU 137 H -0.02 0.72 0.21 -0.55 8.37 8.73 2jj4A1 LEU 137 HA -0.01 0.24 0.89 -0.75 4.35 4.71 2jj4A1 LEU 137 HB2 -0.02 0.09 -0.09 -0.04 1.64 1.58 2jj4A1 LEU 137 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.58 2jj4A1 LEU 137 HG -0.02 0.08 0.01 -0.04 1.64 1.66 2jj4A1 LEU 137 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2jj4A1 LEU 137 HD23 -0.03 -0.04 -0.17 -0.04 0.89 0.60 2jj4A1 ALA 138 H -0.03 0.44 -0.13 -0.55 8.40 8.14 2jj4A1 ALA 138 HA -0.09 0.14 0.58 -0.75 4.34 4.22 2jj4A1 ALA 138 HB3 -0.09 -0.03 -0.26 -0.04 1.41 1.00 2jj4A1 ARG 139 H -0.19 0.62 0.30 -0.55 8.46 8.63 2jj4A1 ARG 139 HA -0.32 0.12 0.62 -0.75 4.34 4.00 2jj4A1 ARG 139 HB2 -0.12 0.07 0.09 -0.04 1.90 1.90 2jj4A1 ARG 139 HB3 -0.11 0.01 -0.02 -0.04 1.80 1.63 2jj4A1 ARG 139 HG2 -0.08 0.04 -0.22 -0.04 1.67 1.37 2jj4A1 ARG 139 HG3 -0.09 -0.07 -0.34 -0.04 1.67 1.13 2jj4A1 ARG 139 HD2 -0.06 0.06 -0.08 -0.04 3.22 3.10 2jj4A1 ARG 139 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.07 2jj4A1 PRO 140 HA -0.05 0.10 0.53 -0.51 4.44 4.51 2jj4A1 PRO 140 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 2jj4A1 PRO 140 HB3 0.16 0.05 0.06 -0.04 2.02 2.25 2jj4A1 PRO 140 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 2jj4A1 PRO 140 HG3 0.14 -0.00 0.02 -0.04 2.03 2.15 2jj4A1 PRO 140 HD2 -0.10 0.13 0.16 -0.04 3.68 3.83 2jj4A1 PRO 140 HD3 -0.20 0.07 0.15 -0.04 3.65 3.64 2jj4A1 HIS 141 H 0.19 0.68 0.34 -0.55 8.41 9.08 2jj4A1 HIS 141 HA -0.02 -0.05 0.28 -0.75 4.63 4.09 2jj4A1 HIS 141 HB2 0.04 0.01 -0.40 -0.04 3.26 2.87 2jj4A1 HIS 141 HB3 0.05 0.07 -0.03 -0.04 3.20 3.25 2jj4A1 HIS 141 HD2 0.00 0.00 -0.03 -0.04 6.97 6.90 2jj4A1 HIS 141 HE1 0.02 0.04 -0.01 -0.04 7.75 7.76 2jj4A1 ASP 142 H -0.45 0.07 0.10 -0.55 8.40 7.58 2jj4A1 ASP 142 HA -0.14 0.09 0.28 -0.75 4.63 4.11 2jj4A1 ASP 142 HB2 -0.41 -0.08 0.08 -0.04 2.71 2.25 2jj4A1 ASP 142 HB3 -0.16 0.01 -0.02 -0.04 2.70 2.49 2jj4A1 GLN 143 H -0.54 -0.06 -0.38 -0.55 8.47 6.95 2jj4A1 GLN 143 HA 0.01 -0.03 0.37 -0.75 4.36 3.95 2jj4A1 GLN 143 HB2 0.25 -0.04 0.04 -0.04 2.15 2.36 2jj4A1 GLN 143 HB3 0.39 -0.02 -0.03 -0.04 2.02 2.32 2jj4A1 GLN 143 HG2 0.20 -0.03 -0.08 -0.04 2.40 2.44 2jj4A1 GLN 143 HG3 0.13 0.19 -0.21 -0.04 2.39 2.46 2jj4A1 GLN 143 HE21 0.11 -0.02 -0.00 -0.04 6.97 7.02 2jj4A1 GLN 143 HE22 0.19 0.08 -0.00 -0.04 7.69 7.92 2jj4A1 GLU 144 H 0.02 0.06 0.21 -0.55 8.60 8.35 2jj4A1 GLU 144 HA -0.00 0.13 0.55 -0.75 4.29 4.21 2jj4A1 GLU 144 HB2 0.01 -0.03 0.13 -0.04 2.09 2.15 2jj4A1 GLU 144 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2jj4A1 GLU 144 HG2 -0.01 0.07 0.12 -0.04 2.34 2.48 2jj4A1 GLU 144 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2jj4A1 GLY 145 H -0.02 0.19 0.18 -0.55 8.43 8.23 2jj4A1 GLY 145 HA2 -0.06 0.00 0.35 -0.51 4.01 3.80 2jj4A1 GLY 145 HA3 -0.05 0.10 0.11 -0.51 4.01 3.66 2jj4A1 ILE 146 H 0.00 0.29 -0.44 -0.55 8.25 7.55 2jj4A1 ILE 146 HA -0.06 0.19 0.85 -0.75 4.18 4.42 2jj4A1 ILE 146 HB 0.01 -0.09 0.05 -0.04 1.89 1.83 2jj4A1 ILE 146 HG12 0.10 0.12 -0.18 -0.04 1.49 1.49 2jj4A1 ILE 146 HG13 0.06 -0.01 -0.13 -0.04 1.21 1.10 2jj4A1 ILE 146 HG23 0.06 0.05 -0.10 -0.04 0.93 0.90 2jj4A1 ILE 146 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 2jj4A1 GLY 147 H -0.10 0.03 -0.49 -0.55 8.43 7.33 2jj4A1 GLY 147 HA2 -0.29 -0.00 0.22 -0.51 4.01 3.43 2jj4A1 GLY 147 HA3 -0.13 0.12 0.17 -0.51 4.01 3.66 2jj4A1 PHE 148 H -0.02 0.63 0.31 -0.55 8.34 8.71 2jj4A1 PHE 148 HA -0.11 0.13 0.45 -0.75 4.62 4.33 2jj4A1 PHE 148 HB2 -0.21 0.02 0.18 -0.04 3.15 3.10 2jj4A1 PHE 148 HB3 -0.59 0.09 0.27 -0.04 3.06 2.78 2jj4A1 PHE 148 HD2 -0.51 0.02 -0.15 -0.04 7.28 6.60 2jj4A1 PHE 148 HE2 -0.10 -0.07 -0.00 -0.04 7.38 7.17 2jj4A1 PHE 148 HZ -0.07 0.02 0.00 -0.04 7.32 7.22 2jj4A1 VAL 149 H 0.12 0.46 -0.42 -0.55 8.24 7.84 2jj4A1 VAL 149 HA 0.14 0.16 0.94 -0.75 4.13 4.61 2jj4A1 VAL 149 HB 0.10 0.01 0.04 -0.04 2.12 2.23 2jj4A1 VAL 149 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 2jj4A1 VAL 149 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93 2jj4A1 GLY 150 H 0.17 0.52 -0.07 -0.55 8.43 8.50 2jj4A1 GLY 150 HA2 0.06 0.27 0.71 -0.51 4.01 4.54 2jj4A1 GLY 150 HA3 0.13 -0.04 0.04 -0.51 4.01 3.63 2jj4A1 GLU 151 H -0.06 0.73 0.21 -0.55 8.60 8.94 2jj4A1 GLU 151 HA 0.06 0.06 0.68 -0.75 4.29 4.34 2jj4A1 GLU 151 HB2 0.29 -0.07 -0.04 -0.04 2.09 2.23 2jj4A1 GLU 151 HB3 0.03 0.09 -0.12 -0.04 1.99 1.95 2jj4A1 GLU 151 HG2 0.05 -0.00 -0.05 -0.04 2.34 2.29 2jj4A1 GLU 151 HG3 0.02 0.20 -0.25 -0.04 2.34 2.27 2jj4A1 VAL 152 H 0.02 0.11 0.01 -0.55 8.24 7.82 2jj4A1 VAL 152 HA -0.02 0.04 0.36 -0.75 4.13 3.75 2jj4A1 VAL 152 HB 0.00 0.03 0.04 -0.04 2.12 2.14 2jj4A1 VAL 152 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.67 2jj4A1 VAL 152 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.76 2jj4A1 ASN 153 H -0.04 0.57 0.43 -0.55 8.53 8.94 2jj4A1 ASN 153 HA -0.03 0.11 0.71 -0.75 4.76 4.79 2jj4A1 ASN 153 HB2 -0.07 -0.10 -0.13 -0.04 2.88 2.55 2jj4A1 ASN 153 HB3 -0.05 0.13 -0.11 -0.04 2.79 2.72 2jj4A1 ASN 153 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.94 2jj4A1 ASN 153 HD22 -0.04 0.00 0.04 -0.04 7.74 7.71 2jj4A1 SER 154 H -0.03 0.32 0.22 -0.55 8.46 8.43 2jj4A1 SER 154 HA -0.02 0.13 0.39 -0.75 4.49 4.24 2jj4A1 SER 154 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 2jj4A1 SER 154 HB3 -0.02 0.13 -0.02 -0.04 3.93 3.98 2jj4A1 VAL 155 H -0.02 0.26 0.12 -0.55 8.24 8.05 2jj4A1 VAL 155 HA -0.02 0.31 1.05 -0.75 4.13 4.70 2jj4A1 VAL 155 HB -0.01 0.01 0.10 -0.04 2.12 2.18 2jj4A1 VAL 155 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.79 2jj4A1 VAL 155 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.62 2jj4A1 ASN 156 H -0.04 0.70 0.22 -0.55 8.53 8.87 2jj4A1 ASN 156 HA -0.03 0.13 1.03 -0.75 4.76 5.14 2jj4A1 ASN 156 HB2 -0.03 -0.01 -0.02 -0.04 2.88 2.78 2jj4A1 ASN 156 HB3 -0.05 0.22 0.09 -0.04 2.79 3.02 2jj4A1 ASN 156 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 2jj4A1 ASN 156 HD22 -0.02 0.07 0.07 -0.04 7.74 7.81 2jj4A1 SER 157 H -0.03 0.28 0.08 -0.55 8.46 8.24 2jj4A1 SER 157 HA -0.06 0.13 0.65 -0.75 4.49 4.45 2jj4A1 SER 157 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 2jj4A1 SER 157 HB3 -0.02 0.06 -0.06 -0.04 3.93 3.87 2jj4A1 GLU 158 H -0.04 0.13 -0.21 -0.55 8.60 7.93 2jj4A1 GLU 158 HA -0.02 0.09 0.36 -0.75 4.29 3.96 2jj4A1 GLU 158 HB2 -0.04 0.04 -0.03 -0.04 2.09 2.02 2jj4A1 GLU 158 HB3 -0.03 0.04 0.05 -0.04 1.99 2.01 2jj4A1 GLU 158 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 2jj4A1 GLU 158 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 2jj4A1 VAL 159 H -0.09 0.02 -0.82 -0.55 8.24 6.80 2jj4A1 VAL 159 HA -0.08 0.12 0.51 -0.75 4.13 3.93 2jj4A1 VAL 159 HB -0.25 -0.00 0.06 -0.04 2.12 1.88 2jj4A1 VAL 159 HG13 -0.31 -0.00 -0.13 -0.04 0.97 0.48 2jj4A1 VAL 159 HG23 -0.12 0.01 -0.00 -0.04 0.95 0.80 2jj4A1 ILE 160 H -0.10 0.14 0.03 -0.55 8.25 7.77 2jj4A1 ILE 160 HA 0.01 0.14 0.57 -0.75 4.18 4.15 2jj4A1 ILE 160 HB 0.09 0.03 0.02 -0.04 1.89 1.98 2jj4A1 ILE 160 HG12 -0.06 -0.05 0.07 -0.04 1.49 1.41 2jj4A1 ILE 160 HG13 0.00 0.10 -0.20 -0.04 1.21 1.07 2jj4A1 ILE 160 HG23 -0.34 -0.01 -0.09 -0.04 0.93 0.45 2jj4A1 ILE 160 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 2jj4A1 GLU 161 H -0.02 0.51 0.07 -0.55 8.60 8.61 2jj4A1 GLU 161 HA 0.02 0.06 0.39 -0.75 4.29 4.00 2jj4A1 GLU 161 HB2 -0.01 0.04 0.02 -0.04 2.09 2.11 2jj4A1 GLU 161 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 2jj4A1 GLU 161 HG2 0.01 0.05 0.00 -0.04 2.34 2.35 2jj4A1 GLU 161 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 2jj4A1 PRO 162 HA 0.02 0.06 0.39 -0.51 4.44 4.39 2jj4A1 PRO 162 HB2 -0.01 0.03 0.01 -0.04 2.28 2.28 2jj4A1 PRO 162 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 2jj4A1 PRO 162 HG2 -0.01 0.15 0.04 -0.04 2.03 2.16 2jj4A1 PRO 162 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 2jj4A1 PRO 162 HD2 -0.02 0.06 -0.82 -0.04 3.68 2.86 2jj4A1 PRO 162 HD3 -0.01 0.07 -0.12 -0.04 3.65 3.55 2jj4A1 LEU 163 H 0.02 0.21 -0.25 -0.55 8.37 7.80 2jj4A1 LEU 163 HA -0.00 0.02 0.37 -0.75 4.35 3.99 2jj4A1 LEU 163 HB2 0.08 0.13 0.08 -0.04 1.64 1.89 2jj4A1 LEU 163 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 2jj4A1 LEU 163 HG 0.00 0.07 0.06 -0.04 1.64 1.72 2jj4A1 LEU 163 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 2jj4A1 LEU 163 HD23 -0.39 -0.01 -0.03 -0.04 0.89 0.42 2jj4A1 LEU 164 H 0.07 0.50 -0.19 -0.55 8.37 8.20 2jj4A1 LEU 164 HA 0.10 0.17 0.39 -0.75 4.35 4.26 2jj4A1 LEU 164 HB2 0.05 0.03 0.18 -0.04 1.64 1.86 2jj4A1 LEU 164 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 2jj4A1 LEU 164 HG 0.08 -0.04 -0.06 -0.04 1.64 1.57 2jj4A1 LEU 164 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 2jj4A1 LEU 164 HD23 0.06 0.04 -0.05 -0.04 0.89 0.91 2jj4A1 GLU 165 H 0.06 0.47 -0.12 -0.55 8.60 8.46 2jj4A1 GLU 165 HA 0.04 0.08 0.50 -0.75 4.29 4.15 2jj4A1 GLU 165 HB2 0.03 0.01 0.12 -0.04 2.09 2.22 2jj4A1 GLU 165 HB3 0.04 0.09 0.11 -0.04 1.99 2.19 2jj4A1 GLU 165 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.24 2jj4A1 GLU 165 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 2jj4A1 ARG 166 H 0.11 0.31 -0.24 -0.55 8.46 8.10 2jj4A1 ARG 166 HA 0.08 0.05 0.48 -0.75 4.34 4.20 2jj4A1 ARG 166 HB2 0.28 0.06 0.14 -0.04 1.90 2.34 2jj4A1 ARG 166 HB3 0.30 -0.07 0.17 -0.04 1.80 2.16 2jj4A1 ARG 166 HG2 0.09 -0.05 0.02 -0.04 1.67 1.69 2jj4A1 ARG 166 HG3 0.08 0.03 0.01 -0.04 1.67 1.75 2jj4A1 ARG 166 HD2 0.03 0.03 -0.21 -0.04 3.22 3.04 2jj4A1 ARG 166 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 2jj4A1 GLY 167 H 0.08 0.31 -0.87 -0.55 8.43 7.41 2jj4A1 GLY 167 HA2 0.02 0.13 0.28 -0.51 4.01 3.93 2jj4A1 GLY 167 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.79 2jj4A1 TYR 168 H 0.28 0.36 -0.21 -0.55 8.29 8.17 2jj4A1 TYR 168 HA 0.00 0.13 0.70 -0.75 4.56 4.63 2jj4A1 TYR 168 HB2 0.03 0.03 -0.10 -0.04 3.06 2.98 2jj4A1 TYR 168 HB3 0.01 -0.12 -0.09 -0.04 2.98 2.75 2jj4A1 TYR 168 HD2 0.00 0.06 -0.17 -0.04 7.15 7.00 2jj4A1 TYR 168 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 2jj4A1 ILE 169 H 0.12 0.59 0.25 -0.55 8.25 8.65 2jj4A1 ILE 169 HA 0.07 0.41 0.98 -0.75 4.18 4.88 2jj4A1 ILE 169 HB 0.02 -0.20 0.03 -0.04 1.89 1.70 2jj4A1 ILE 169 HG12 0.02 0.13 -0.10 -0.04 1.49 1.50 2jj4A1 ILE 169 HG13 0.01 0.08 -0.33 -0.04 1.21 0.92 2jj4A1 ILE 169 HG23 0.02 0.03 -0.13 -0.04 0.93 0.82 2jj4A1 ILE 169 HD13 -0.01 -0.05 -0.12 -0.04 0.88 0.66 2jj4A1 PRO 170 HA 0.09 0.26 0.64 -0.51 4.44 4.92 2jj4A1 PRO 170 HB2 0.14 -0.08 0.02 -0.04 2.28 2.32 2jj4A1 PRO 170 HB3 0.27 -0.02 0.03 -0.04 2.02 2.26 2jj4A1 PRO 170 HG2 0.11 0.01 -0.02 -0.04 2.03 2.09 2jj4A1 PRO 170 HG3 0.15 0.03 -0.07 -0.04 2.03 2.10 2jj4A1 PRO 170 HD2 0.08 0.21 0.27 -0.04 3.68 4.20 2jj4A1 PRO 170 HD3 0.10 0.50 0.05 -0.04 3.65 4.26 2jj4A1 VAL 171 H 0.03 0.62 0.35 -0.55 8.24 8.69 2jj4A1 VAL 171 HA 0.10 0.28 0.96 -0.75 4.13 4.72 2jj4A1 VAL 171 HB 0.01 -0.08 0.13 -0.04 2.12 2.14 2jj4A1 VAL 171 HG13 0.08 -0.04 -0.11 -0.04 0.97 0.86 2jj4A1 VAL 171 HG23 -0.01 0.04 -0.20 -0.04 0.95 0.74 2jj4A1 ILE 172 H 0.16 0.86 0.32 -0.55 8.25 9.04 2jj4A1 ILE 172 HA 0.17 0.26 1.03 -0.75 4.18 4.89 2jj4A1 ILE 172 HB 0.08 -0.07 0.05 -0.04 1.89 1.91 2jj4A1 ILE 172 HG12 0.20 0.00 -0.20 -0.04 1.49 1.45 2jj4A1 ILE 172 HG13 0.16 -0.02 -0.27 -0.04 1.21 1.05 2jj4A1 ILE 172 HG23 0.07 0.03 -0.23 -0.04 0.93 0.76 2jj4A1 ILE 172 HD13 0.07 0.00 -0.16 -0.04 0.88 0.76 2jj4A1 SER 173 H 0.07 0.75 0.48 -0.55 8.46 9.22 2jj4A1 SER 173 HA -0.74 0.21 0.88 -0.75 4.49 4.08 2jj4A1 SER 173 HB2 -0.12 -0.13 -0.04 -0.04 3.95 3.61 2jj4A1 SER 173 HB3 -0.16 0.12 0.04 -0.04 3.93 3.89 2jj4A1 SER 174 H -0.20 0.30 0.22 -0.55 8.46 8.22 2jj4A1 SER 174 HA -0.03 0.13 0.54 -0.75 4.49 4.37 2jj4A1 SER 174 HB2 -0.01 0.13 -0.03 -0.04 3.95 4.00 2jj4A1 SER 174 HB3 -0.04 0.00 -0.01 -0.04 3.93 3.84 2jj4A1 VAL 175 H -0.01 0.40 -0.12 -0.55 8.24 7.96 2jj4A1 VAL 175 HA 0.03 0.26 0.90 -0.75 4.13 4.57 2jj4A1 VAL 175 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 2jj4A1 VAL 175 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 2jj4A1 VAL 175 HG23 -0.00 -0.02 -0.23 -0.04 0.95 0.66 2jj4A1 ALA 176 H 0.09 0.54 0.26 -0.55 8.40 8.74 2jj4A1 ALA 176 HA 0.04 0.03 0.95 -0.75 4.34 4.61 2jj4A1 ALA 176 HB3 0.03 0.07 -0.20 -0.04 1.41 1.26 2jj4A1 ALA 177 H 0.04 0.17 0.14 -0.55 8.40 8.21 2jj4A1 ALA 177 HA 0.15 0.31 0.80 -0.75 4.34 4.84 2jj4A1 ALA 177 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.34 2jj4A1 ASP 178 H 0.23 0.48 0.20 -0.55 8.40 8.76 2jj4A1 ASP 178 HA -0.01 0.33 0.70 -0.75 4.63 4.90 2jj4A1 ASP 178 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 2jj4A1 ASP 178 HB3 0.09 0.07 0.02 -0.04 2.70 2.85 2jj4A1 GLU 179 H 0.01 0.23 0.15 -0.55 8.60 8.44 2jj4A1 GLU 179 HA 0.01 0.14 0.34 -0.75 4.29 4.02 2jj4A1 GLU 179 HB2 -0.00 0.02 0.14 -0.04 2.09 2.20 2jj4A1 GLU 179 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2jj4A1 GLU 179 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2jj4A1 GLU 179 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 2jj4A1 ASN 180 H 0.06 -0.11 -0.50 -0.55 8.53 7.43 2jj4A1 ASN 180 HA 0.03 0.25 0.74 -0.75 4.76 5.02 2jj4A1 ASN 180 HB2 0.08 -0.13 0.04 -0.04 2.88 2.83 2jj4A1 ASN 180 HB3 0.04 0.05 -0.00 -0.04 2.79 2.83 2jj4A1 ASN 180 HD21 0.05 0.04 -0.03 -0.04 7.03 7.06 2jj4A1 ASN 180 HD22 0.09 -0.03 -0.01 -0.04 7.74 7.74 2jj4A1 GLY 181 H 0.06 0.06 -0.09 -0.55 8.43 7.91 2jj4A1 GLY 181 HA2 0.02 0.07 0.22 -0.51 4.01 3.81 2jj4A1 GLY 181 HA3 0.01 0.24 0.83 -0.51 4.01 4.57 2jj4A1 GLN 182 H 0.07 -0.06 0.03 -0.55 8.47 7.96 2jj4A1 GLN 182 HA -0.13 0.10 0.54 -0.75 4.36 4.11 2jj4A1 GLN 182 HB2 0.00 0.03 0.04 -0.04 2.15 2.19 2jj4A1 GLN 182 HB3 0.22 -0.10 0.09 -0.04 2.02 2.18 2jj4A1 GLN 182 HG2 -0.15 -0.02 -0.06 -0.04 2.40 2.13 2jj4A1 GLN 182 HG3 -0.66 0.26 -0.23 -0.04 2.39 1.72 2jj4A1 GLN 182 HE21 -0.28 -0.00 0.00 -0.04 6.97 6.65 2jj4A1 GLN 182 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 2jj4A1 SER 183 H -0.22 0.13 0.17 -0.55 8.46 8.00 2jj4A1 SER 183 HA 0.04 0.10 0.48 -0.75 4.49 4.35 2jj4A1 SER 183 HB2 -0.16 -0.03 -0.03 -0.04 3.95 3.69 2jj4A1 SER 183 HB3 -0.05 -0.04 -0.07 -0.04 3.93 3.74 2jj4A1 PHE 184 H 0.17 0.38 0.21 -0.55 8.34 8.55 2jj4A1 PHE 184 HA 0.07 0.29 0.89 -0.75 4.62 5.11 2jj4A1 PHE 184 HB2 0.03 0.12 0.01 -0.04 3.15 3.27 2jj4A1 PHE 184 HB3 0.05 -0.10 -0.23 -0.04 3.06 2.74 2jj4A1 PHE 184 HD2 0.08 0.04 -0.60 -0.04 7.28 6.76 2jj4A1 PHE 184 HE2 0.11 -0.03 -0.14 -0.04 7.38 7.28 2jj4A1 PHE 184 HZ 0.18 -0.01 -0.12 -0.04 7.32 7.33 2jj4A1 ASN 185 H 0.10 0.62 0.30 -0.55 8.53 9.00 2jj4A1 ASN 185 HA 0.05 0.11 0.85 -0.75 4.76 5.02 2jj4A1 ASN 185 HB2 0.01 -0.03 0.13 -0.04 2.88 2.96 2jj4A1 ASN 185 HB3 0.03 0.07 0.26 -0.04 2.79 3.11 2jj4A1 ASN 185 HD21 -0.03 -0.10 -0.00 -0.04 7.03 6.86 2jj4A1 ASN 185 HD22 -0.04 0.07 0.02 -0.04 7.74 7.75 2jj4A1 ILE 186 H 0.05 0.40 0.24 -0.55 8.25 8.39 2jj4A1 ILE 186 HA 0.02 0.25 0.88 -0.75 4.18 4.58 2jj4A1 ILE 186 HB 0.02 -0.00 -0.14 -0.04 1.89 1.72 2jj4A1 ILE 186 HG12 0.06 -0.08 -0.44 -0.04 1.49 0.99 2jj4A1 ILE 186 HG13 0.08 0.07 -0.22 -0.04 1.21 1.10 2jj4A1 ILE 186 HG23 0.01 0.08 -0.13 -0.04 0.93 0.85 2jj4A1 ILE 186 HD13 0.01 -0.01 -0.37 -0.04 0.88 0.47 2jj4A1 ASN 187 H -0.03 0.22 0.16 -0.55 8.53 8.33 2jj4A1 ASN 187 HA 0.00 0.02 0.53 -0.75 4.76 4.56 2jj4A1 ASN 187 HB2 -0.04 0.10 0.13 -0.04 2.88 3.04 2jj4A1 ASN 187 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 2jj4A1 ASN 187 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2jj4A1 ASN 187 HD22 0.02 0.08 0.08 -0.04 7.74 7.88 2jj4A1 ALA 188 H 0.02 0.09 0.20 -0.55 8.40 8.15 2jj4A1 ALA 188 HA -0.00 0.17 0.30 -0.75 4.34 4.06 2jj4A1 ALA 188 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 2jj4A1 ASP 189 H 0.02 0.06 -0.07 -0.55 8.40 7.86 2jj4A1 ASP 189 HA 0.02 0.11 0.29 -0.75 4.63 4.30 2jj4A1 ASP 189 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 2jj4A1 ASP 189 HB3 0.02 0.11 -0.04 -0.04 2.70 2.75 2jj4A1 THR 190 H 0.01 0.03 -0.32 -0.55 8.28 7.45 2jj4A1 THR 190 HA 0.01 0.09 0.23 -0.75 4.39 3.97 2jj4A1 THR 190 HB 0.02 0.06 -0.01 -0.04 4.32 4.35 2jj4A1 THR 190 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 2jj4A1 VAL 191 H 0.01 0.35 -0.30 -0.55 8.24 7.76 2jj4A1 VAL 191 HA 0.01 0.00 0.28 -0.75 4.13 3.66 2jj4A1 VAL 191 HB 0.00 0.12 0.05 -0.04 2.12 2.26 2jj4A1 VAL 191 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 2jj4A1 VAL 191 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 2jj4A1 ALA 192 H 0.02 0.53 -0.15 -0.55 8.40 8.25 2jj4A1 ALA 192 HA 0.03 0.01 0.31 -0.75 4.34 3.94 2jj4A1 ALA 192 HB3 0.04 0.03 -0.02 -0.04 1.41 1.41 2jj4A1 GLY 193 H 0.02 0.60 -0.15 -0.55 8.43 8.35 2jj4A1 GLY 193 HA2 0.02 0.00 0.29 -0.51 4.01 3.80 2jj4A1 GLY 193 HA3 0.01 0.01 0.22 -0.51 4.01 3.75 2jj4A1 GLU 194 H 0.01 0.63 -0.14 -0.55 8.60 8.56 2jj4A1 GLU 194 HA 0.01 0.06 0.42 -0.75 4.29 4.03 2jj4A1 GLU 194 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2jj4A1 GLU 194 HB3 0.00 -0.03 -0.07 -0.04 1.99 1.85 2jj4A1 GLU 194 HG2 0.01 0.15 -0.09 -0.04 2.34 2.36 2jj4A1 GLU 194 HG3 0.00 -0.09 -0.10 -0.04 2.34 2.11 2jj4A1 ILE 195 H 0.01 0.88 0.04 -0.55 8.25 8.62 2jj4A1 ILE 195 HA 0.00 0.00 0.41 -0.75 4.18 3.84 2jj4A1 ILE 195 HB 0.02 0.08 0.09 -0.04 1.89 2.04 2jj4A1 ILE 195 HG12 0.01 0.10 -0.03 -0.04 1.49 1.53 2jj4A1 ILE 195 HG13 0.03 -0.07 -0.16 -0.04 1.21 0.96 2jj4A1 ILE 195 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 2jj4A1 ILE 195 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 2jj4A1 ALA 196 H 0.02 0.74 -0.12 -0.55 8.40 8.49 2jj4A1 ALA 196 HA 0.02 -0.02 0.30 -0.75 4.34 3.89 2jj4A1 ALA 196 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2jj4A1 ALA 197 H 0.01 0.44 -0.27 -0.55 8.40 8.03 2jj4A1 ALA 197 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2jj4A1 ALA 197 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 2jj4A1 ALA 198 H 0.00 0.56 -0.10 -0.55 8.40 8.32 2jj4A1 ALA 198 HA -0.00 0.05 0.43 -0.75 4.34 4.06 2jj4A1 ALA 198 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2jj4A1 LEU 199 H 0.01 0.41 -0.30 -0.55 8.37 7.94 2jj4A1 LEU 199 HA 0.01 0.07 0.58 -0.75 4.35 4.25 2jj4A1 LEU 199 HB2 0.01 0.02 0.00 -0.04 1.64 1.63 2jj4A1 LEU 199 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 2jj4A1 LEU 199 HG 0.01 0.01 -0.10 -0.04 1.64 1.52 2jj4A1 LEU 199 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.74 2jj4A1 LEU 199 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2jj4A1 ASN 200 H 0.01 0.29 -0.65 -0.55 8.53 7.63 2jj4A1 ASN 200 HA 0.01 0.06 0.23 -0.75 4.76 4.30 2jj4A1 ASN 200 HB2 0.01 -0.01 -0.15 -0.04 2.88 2.69 2jj4A1 ASN 200 HB3 0.01 0.09 0.11 -0.04 2.79 2.97 2jj4A1 ASN 200 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2jj4A1 ASN 200 HD22 0.01 0.08 0.03 -0.04 7.74 7.82 2jj4A1 ALA 201 H 0.01 0.53 -0.11 -0.55 8.40 8.28 2jj4A1 ALA 201 HA 0.01 0.04 0.24 -0.75 4.34 3.88 2jj4A1 ALA 201 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.32 2jj4A1 GLU 202 H 0.01 0.32 0.35 -0.55 8.60 8.73 2jj4A1 GLU 202 HA 0.03 0.07 0.66 -0.75 4.29 4.29 2jj4A1 GLU 202 HB2 0.05 0.01 0.21 -0.04 2.09 2.32 2jj4A1 GLU 202 HB3 -0.01 0.10 0.20 -0.04 1.99 2.24 2jj4A1 GLU 202 HG2 0.08 0.03 -0.02 -0.04 2.34 2.40 2jj4A1 GLU 202 HG3 0.01 -0.06 -0.15 -0.04 2.34 2.10 2jj4A1 LYS 203 H -0.02 0.31 0.13 -0.55 8.42 8.29 2jj4A1 LYS 203 HA 0.05 0.39 0.97 -0.75 4.32 4.97 2jj4A1 LYS 203 HB2 -0.13 -0.04 0.01 -0.04 1.87 1.67 2jj4A1 LYS 203 HB3 -0.03 -0.06 -0.18 -0.04 1.79 1.47 2jj4A1 LYS 203 HG2 0.08 0.07 -0.14 -0.04 1.46 1.42 2jj4A1 LYS 203 HG3 -0.20 -0.01 -0.39 -0.04 1.46 0.82 2jj4A1 LYS 203 HD2 -0.52 -0.03 -0.17 -0.04 1.69 0.93 2jj4A1 LYS 203 HD3 -0.58 -0.06 -0.19 -0.04 1.68 0.81 2jj4A1 LYS 203 HE2 -1.23 0.03 -0.13 -0.04 2.99 1.61 2jj4A1 LYS 203 HE3 -0.81 0.05 -0.14 -0.04 2.99 2.05 2jj4A1 LEU 204 H 0.06 0.69 0.33 -0.55 8.37 8.91 2jj4A1 LEU 204 HA 0.03 0.26 0.95 -0.75 4.35 4.83 2jj4A1 LEU 204 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 2jj4A1 LEU 204 HB3 0.03 0.02 0.19 -0.04 1.64 1.83 2jj4A1 LEU 204 HG 0.03 -0.07 -0.34 -0.04 1.64 1.22 2jj4A1 LEU 204 HD13 0.03 0.05 -0.26 -0.04 0.93 0.70 2jj4A1 LEU 204 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2jj4A1 ILE 205 H 0.03 0.80 0.22 -0.55 8.25 8.75 2jj4A1 ILE 205 HA 0.09 0.23 1.10 -0.75 4.18 4.84 2jj4A1 ILE 205 HB -0.01 -0.03 0.03 -0.04 1.89 1.84 2jj4A1 ILE 205 HG12 -0.15 0.03 -0.18 -0.04 1.49 1.15 2jj4A1 ILE 205 HG13 -0.01 -0.08 -0.51 -0.04 1.21 0.56 2jj4A1 ILE 205 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.60 2jj4A1 ILE 205 HD13 -0.20 0.02 -0.19 -0.04 0.88 0.46 2jj4A1 LEU 206 H 0.06 0.93 0.38 -0.55 8.37 9.19 2jj4A1 LEU 206 HA 0.04 0.01 0.97 -0.75 4.35 4.61 2jj4A1 LEU 206 HB2 0.03 0.01 0.27 -0.04 1.64 1.91 2jj4A1 LEU 206 HB3 0.03 -0.03 0.05 -0.04 1.64 1.65 2jj4A1 LEU 206 HG 0.03 0.08 -0.11 -0.04 1.64 1.60 2jj4A1 LEU 206 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2jj4A1 LEU 206 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.79 2jj4A1 LEU 207 H 0.05 0.33 0.26 -0.55 8.37 8.46 2jj4A1 LEU 207 HA 0.03 0.11 0.72 -0.75 4.35 4.46 2jj4A1 LEU 207 HB2 0.03 0.11 0.34 -0.04 1.64 2.07 2jj4A1 LEU 207 HB3 0.02 -0.11 0.14 -0.04 1.64 1.66 2jj4A1 LEU 207 HG 0.07 0.05 -0.08 -0.04 1.64 1.64 2jj4A1 LEU 207 HD13 0.16 -0.03 -0.02 -0.04 0.93 1.00 2jj4A1 LEU 207 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 2jj4A1 THR 208 H 0.01 0.24 0.50 -0.55 8.28 8.47 2jj4A1 THR 208 HA -0.01 0.06 0.71 -0.75 4.39 4.40 2jj4A1 THR 208 HB 0.00 0.10 -0.09 -0.04 4.32 4.29 2jj4A1 THR 208 HG23 0.01 0.08 -0.05 -0.04 1.22 1.23 2jj4A1 ASP 209 H -0.01 0.16 0.15 -0.55 8.40 8.16 2jj4A1 ASP 209 HA -0.01 0.09 0.57 -0.75 4.63 4.53 2jj4A1 ASP 209 HB2 -0.02 0.04 0.16 -0.04 2.71 2.84 2jj4A1 ASP 209 HB3 -0.02 0.08 0.22 -0.04 2.70 2.95 2jj4A1 THR 210 H -0.00 0.25 -0.58 -0.55 8.28 7.40 2jj4A1 THR 210 HA -0.00 0.21 0.88 -0.75 4.39 4.72 2jj4A1 THR 210 HB 0.00 0.14 0.05 -0.04 4.32 4.47 2jj4A1 THR 210 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 2jj4A1 ARG 211 H 0.00 0.19 0.08 -0.55 8.46 8.17 2jj4A1 ARG 211 HA 0.01 0.10 0.36 -0.75 4.34 4.05 2jj4A1 GLY 212 H 0.01 0.00 -1.10 -0.55 8.43 6.79 2jj4A1 GLY 212 HA2 0.01 0.17 0.29 -0.51 4.01 3.97 2jj4A1 GLY 212 HA3 0.01 0.18 0.87 -0.51 4.01 4.56 2jj4A1 ILE 213 H 0.01 0.27 0.09 -0.55 8.25 8.07 2jj4A1 ILE 213 HA 0.00 0.11 0.83 -0.75 4.18 4.37 2jj4A1 LEU 214 H 0.00 0.18 -0.06 -0.55 8.37 7.94 2jj4A1 LEU 214 HA 0.00 0.03 0.46 -0.75 4.35 4.09 2jj4A1 LEU 214 HB2 0.00 -0.00 -0.13 -0.04 1.64 1.46 2jj4A1 LEU 214 HB3 0.00 0.12 -0.21 -0.04 1.64 1.51 2jj4A1 LEU 214 HG 0.00 -0.05 -0.23 -0.04 1.64 1.32 2jj4A1 LEU 214 HD13 0.00 0.06 -0.07 -0.04 0.93 0.87 2jj4A1 LEU 214 HD23 0.00 0.03 -0.18 -0.04 0.89 0.70 2jj4A1 GLU 215 H 0.00 0.17 -0.16 -0.55 8.60 8.06 2jj4A1 GLU 215 HA 0.00 0.11 0.35 -0.75 4.29 4.00 2jj4A1 GLU 215 HB2 0.00 0.10 0.02 -0.04 2.09 2.17 2jj4A1 GLU 215 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.91 2jj4A1 GLU 215 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2jj4A1 GLU 215 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2jj4A1 ASP 216 H 0.00 0.06 -0.28 -0.55 8.40 7.64 2jj4A1 ASP 216 HA 0.00 0.25 0.72 -0.75 4.63 4.85 2jj4A1 ASP 216 HB2 0.00 0.06 -0.11 -0.04 2.71 2.61 2jj4A1 ASP 216 HB3 0.00 -0.10 0.13 -0.04 2.70 2.69 2jj4A1 PRO 217 HA -0.00 0.07 0.34 -0.51 4.44 4.33 2jj4A1 PRO 217 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 2jj4A1 PRO 217 HB3 -0.00 0.01 0.05 -0.04 2.02 2.05 2jj4A1 PRO 217 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 2jj4A1 PRO 217 HG3 -0.00 0.16 0.04 -0.04 2.03 2.18 2jj4A1 PRO 217 HD2 -0.00 0.05 0.15 -0.04 3.68 3.85 2jj4A1 PRO 217 HD3 -0.00 0.28 0.02 -0.04 3.65 3.91 2jj4A1 LYS 218 H -0.00 0.09 -0.22 -0.55 8.42 7.74 2jj4A1 LYS 218 HA -0.00 0.09 0.39 -0.75 4.32 4.05 2jj4A1 ARG 219 H 0.00 0.14 -0.39 -0.55 8.46 7.66 2jj4A1 ARG 219 HA 0.00 0.25 0.86 -0.75 4.34 4.69 2jj4A1 ARG 219 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 2jj4A1 ARG 219 HB3 0.00 -0.10 0.03 -0.04 1.80 1.70 2jj4A1 ARG 219 HG2 0.00 0.08 -0.05 -0.04 1.67 1.66 2jj4A1 ARG 219 HG3 0.00 -0.06 -0.13 -0.04 1.67 1.44 2jj4A1 ARG 219 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2jj4A1 ARG 219 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2jj4A1 PRO 220 HA 0.00 0.10 0.51 -0.51 4.44 4.54 2jj4A1 PRO 220 HB2 0.00 0.02 0.13 -0.04 2.28 2.39 2jj4A1 PRO 220 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 2jj4A1 PRO 220 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 2jj4A1 PRO 220 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2jj4A1 PRO 220 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 2jj4A1 PRO 220 HD3 -0.00 0.33 0.14 -0.04 3.65 4.07 2jj4A1 GLU 221 H 0.00 -0.01 -0.81 -0.55 8.60 7.23 2jj4A1 GLU 221 HA 0.01 0.26 0.83 -0.75 4.29 4.64 2jj4A1 SER 222 H 0.00 0.24 -0.02 -0.55 8.46 8.14 2jj4A1 SER 222 HA 0.01 0.15 0.36 -0.75 4.49 4.26 2jj4A1 SER 222 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2jj4A1 SER 222 HB3 0.00 0.04 0.11 -0.04 3.93 4.05 2jj4A1 LEU 223 H 0.01 0.01 -0.44 -0.55 8.37 7.40 2jj4A1 LEU 223 HA 0.01 -0.00 0.17 -0.75 4.35 3.77 2jj4A1 LEU 223 HB2 0.01 -0.04 -0.16 -0.04 1.64 1.42 2jj4A1 LEU 223 HB3 0.01 0.05 -0.13 -0.04 1.64 1.53 2jj4A1 LEU 223 HG 0.01 -0.05 -0.18 -0.04 1.64 1.38 2jj4A1 LEU 223 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2jj4A1 LEU 223 HD23 0.02 0.03 -0.42 -0.04 0.89 0.48 2jj4A1 ILE 224 H 0.01 0.26 0.16 -0.55 8.25 8.14 2jj4A1 ILE 224 HA 0.01 0.17 0.85 -0.75 4.18 4.46 2jj4A1 ILE 224 HB 0.00 -0.07 -0.04 -0.04 1.89 1.74 2jj4A1 ILE 224 HG12 0.00 0.01 -0.00 -0.04 1.49 1.46 2jj4A1 ILE 224 HG13 0.00 -0.09 0.01 -0.04 1.21 1.09 2jj4A1 ILE 224 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 2jj4A1 ILE 224 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 2jj4A1 PRO 225 HA 0.02 0.18 0.70 -0.51 4.44 4.83 2jj4A1 PRO 225 HB2 0.02 0.01 0.11 -0.04 2.28 2.38 2jj4A1 PRO 225 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2jj4A1 PRO 225 HG2 0.02 0.01 0.14 -0.04 2.03 2.15 2jj4A1 PRO 225 HG3 0.02 0.11 0.09 -0.04 2.03 2.20 2jj4A1 PRO 225 HD2 0.01 0.03 0.30 -0.04 3.68 3.97 2jj4A1 PRO 225 HD3 0.01 0.27 0.38 -0.04 3.65 4.26 2jj4A1 ARG 226 H 0.01 0.21 0.16 -0.55 8.46 8.29 2jj4A1 ARG 226 HA -0.01 0.33 0.99 -0.75 4.34 4.90 2jj4A1 ARG 226 HB2 0.01 0.01 -0.10 -0.04 1.90 1.79 2jj4A1 ARG 226 HB3 0.01 -0.04 0.09 -0.04 1.80 1.81 2jj4A1 ARG 226 HG2 -0.00 -0.04 -0.17 -0.04 1.67 1.42 2jj4A1 ARG 226 HG3 -0.00 0.05 0.01 -0.04 1.67 1.68 2jj4A1 ARG 226 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 2jj4A1 ARG 226 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 2jj4A1 LEU 227 H -0.02 0.78 0.43 -0.55 8.37 9.00 2jj4A1 LEU 227 HA -0.01 0.09 0.80 -0.75 4.35 4.48 2jj4A1 LEU 227 HB2 -0.02 0.02 -0.06 -0.04 1.64 1.53 2jj4A1 LEU 227 HB3 -0.01 0.07 -0.10 -0.04 1.64 1.55 2jj4A1 LEU 227 HG -0.01 0.00 -0.40 -0.04 1.64 1.20 2jj4A1 LEU 227 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2jj4A1 LEU 227 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.77 2jj4A1 ASN 228 H -0.01 0.08 0.11 -0.55 8.53 8.16 2jj4A1 ASN 228 HA -0.01 0.33 0.95 -0.75 4.76 5.27 2jj4A1 ASN 228 HB2 -0.01 0.01 0.04 -0.04 2.88 2.88 2jj4A1 ASN 228 HB3 -0.01 0.05 -0.04 -0.04 2.79 2.75 2jj4A1 ASN 228 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.98 2jj4A1 ASN 228 HD22 -0.00 0.15 -0.01 -0.04 7.74 7.84 2jj4A1 ILE 229 H -0.01 0.27 0.11 -0.55 8.25 8.07 2jj4A1 ILE 229 HA -0.01 0.06 0.33 -0.75 4.18 3.81 2jj4A1 ILE 229 HB -0.00 0.06 0.18 -0.04 1.89 2.09 2jj4A1 ILE 229 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.39 2jj4A1 ILE 229 HG13 -0.01 0.19 0.14 -0.04 1.21 1.49 2jj4A1 ILE 229 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2jj4A1 ILE 229 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 2jj4A1 PRO 230 HA -0.00 0.07 0.41 -0.51 4.44 4.42 2jj4A1 PRO 230 HB2 -0.00 0.06 -0.04 -0.04 2.28 2.26 2jj4A1 PRO 230 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2jj4A1 PRO 230 HG2 -0.00 -0.04 0.02 -0.04 2.03 1.97 2jj4A1 PRO 230 HG3 -0.00 0.13 0.05 -0.04 2.03 2.17 2jj4A1 PRO 230 HD2 -0.00 -0.03 0.09 -0.04 3.68 3.69 2jj4A1 PRO 230 HD3 -0.00 0.20 0.14 -0.04 3.65 3.95 2jj4A1 GLN 231 H -0.00 0.09 -0.32 -0.55 8.47 7.69 2jj4A1 GLN 231 HA -0.00 0.06 0.36 -0.75 4.36 4.02 2jj4A1 GLN 231 HB2 -0.00 -0.07 0.07 -0.04 2.15 2.11 2jj4A1 GLN 231 HB3 -0.00 0.07 0.01 -0.04 2.02 2.05 2jj4A1 GLN 231 HG2 -0.00 0.04 0.03 -0.04 2.40 2.43 2jj4A1 GLN 231 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.31 2jj4A1 GLN 231 HE21 0.00 0.05 0.00 -0.04 6.97 6.99 2jj4A1 GLN 231 HE22 0.00 0.00 0.00 -0.04 7.69 7.65 2jj4A1 SER 232 H -0.00 0.38 -0.32 -0.55 8.46 7.97 2jj4A1 SER 232 HA -0.00 0.09 0.52 -0.75 4.49 4.34 2jj4A1 SER 232 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2jj4A1 SER 232 HB3 -0.01 -0.09 -0.07 -0.04 3.93 3.72 2jj4A1 ARG 233 H -0.00 0.73 0.06 -0.55 8.46 8.69 2jj4A1 ARG 233 HA -0.00 -0.04 0.30 -0.75 4.34 3.85 2jj4A1 ARG 233 HB2 -0.00 0.13 0.14 -0.04 1.90 2.13 2jj4A1 ARG 233 HB3 -0.00 -0.05 -0.03 -0.04 1.80 1.67 2jj4A1 ARG 233 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.62 2jj4A1 ARG 233 HG3 -0.00 -0.01 -0.07 -0.04 1.67 1.55 2jj4A1 ARG 233 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 2jj4A1 ARG 233 HD3 0.00 -0.05 0.00 -0.04 3.22 3.13 2jj4A1 GLU 234 H -0.00 0.44 -0.50 -0.55 8.60 7.99 2jj4A1 GLU 234 HA -0.00 -0.01 0.17 -0.75 4.29 3.69 2jj4A1 LEU 235 H -0.00 0.48 -1.18 -0.55 8.37 7.12 2jj4A1 LEU 235 HA -0.00 -0.26 -1.07 -0.75 4.35 2.27 2jj4A1 LEU 235 HB2 -0.00 -0.09 -0.16 -0.04 1.64 1.35 2jj4A1 LEU 235 HB3 -0.00 0.12 -0.48 -0.04 1.64 1.24 2jj4A1 LEU 235 HG -0.00 0.10 -0.13 -0.04 1.64 1.56 2jj4A1 LEU 235 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 2jj4A1 LEU 235 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2jj4A1 ILE 236 H -0.00 0.09 0.12 -0.55 8.25 7.91 2jj4A1 ILE 236 HA 0.00 0.15 0.31 -0.75 4.18 3.89 2jj4A1 ILE 236 HB 0.00 0.05 0.06 -0.04 1.89 1.96 2jj4A1 ILE 236 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 2jj4A1 ILE 236 HG13 0.00 -0.05 0.01 -0.04 1.21 1.13 2jj4A1 ILE 236 HG23 0.00 -0.00 0.08 -0.04 0.93 0.96 2jj4A1 ILE 236 HD13 0.00 0.11 -0.16 -0.04 0.88 0.80 2jj4A1 ALA 237 H 0.00 0.42 -0.60 -0.55 8.40 7.68 2jj4A1 ALA 237 HA 0.00 -0.04 0.02 -0.75 4.34 3.57 2jj4A1 ALA 237 HB3 0.00 0.13 0.11 -0.04 1.41 1.61 2jj4A1 GLN 238 H -0.00 0.05 0.06 -0.55 8.47 8.04 2jj4A1 GLN 238 HA -0.00 0.13 0.68 -0.75 4.36 4.41 2jj4A1 GLN 238 HB2 -0.00 -0.08 0.03 -0.04 2.15 2.06 2jj4A1 GLN 238 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 2jj4A1 GLN 238 HG2 0.00 -0.01 0.05 -0.04 2.40 2.39 2jj4A1 GLN 238 HG3 0.00 0.19 0.05 -0.04 2.39 2.59 2jj4A1 GLN 238 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2jj4A1 GLN 238 HE22 0.00 0.01 0.01 -0.04 7.69 7.66 2jj4A1 GLY 239 H -0.00 1.39 0.17 -0.55 8.43 9.44 2jj4A1 GLY 239 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 2jj4A1 GLY 239 HA3 -0.00 0.08 0.40 -0.51 4.01 3.98 2jj4A1 ILE 240 H -0.00 0.03 -0.64 -0.55 8.25 7.10 2jj4A1 ILE 240 HA -0.00 0.04 0.21 -0.75 4.18 3.68 2jj4A1 ILE 240 HB -0.00 -0.05 -0.07 -0.04 1.89 1.73 2jj4A1 ILE 240 HG12 0.00 0.01 -0.00 -0.04 1.49 1.46 2jj4A1 ILE 240 HG13 -0.00 0.01 -0.10 -0.04 1.21 1.07 2jj4A1 ILE 240 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2jj4A1 ILE 240 HD13 0.00 0.02 0.01 -0.04 0.88 0.86 2jj4A1 VAL 241 H -0.00 0.08 -0.53 -0.55 8.24 7.24 2jj4A1 VAL 241 HA -0.00 0.08 0.74 -0.75 4.13 4.20 2jj4A1 VAL 241 HB -0.00 -0.32 0.44 -0.04 2.12 2.20 2jj4A1 VAL 241 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 2jj4A1 VAL 241 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.92 2jj4A1 GLY 242 H -0.00 0.19 0.13 -0.55 8.43 8.20 2jj4A1 GLY 242 HA2 -0.00 0.18 0.75 -0.51 4.01 4.43 2jj4A1 GLY 242 HA3 -0.00 0.14 0.26 -0.51 4.01 3.89 2jj4A1 GLY 243 H -0.00 0.21 0.16 -0.55 8.43 8.25 2jj4A1 GLY 243 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 2jj4A1 GLY 243 HA3 -0.01 0.01 0.51 -0.51 4.01 4.01 2jj4A1 GLY 244 H -0.01 0.17 0.22 -0.55 8.43 8.27 2jj4A1 GLY 244 HA2 0.00 0.20 0.79 -0.51 4.01 4.48 2jj4A1 GLY 244 HA3 -0.00 0.03 0.34 -0.51 4.01 3.86 2jj4A1 MET 245 H -0.00 0.23 0.12 -0.55 8.47 8.27 2jj4A1 MET 245 HA 0.00 0.08 0.62 -0.75 4.52 4.46 2jj4A1 MET 245 HB2 -0.00 -0.01 0.18 -0.04 2.15 2.27 2jj4A1 MET 245 HB3 -0.00 0.20 0.06 -0.04 2.03 2.25 2jj4A1 MET 245 HG2 -0.00 0.06 0.03 -0.04 2.63 2.67 2jj4A1 MET 245 HG3 0.00 -0.03 -0.11 -0.04 2.56 2.38 2jj4A1 MET 245 HE3 -0.00 0.02 0.03 -0.04 2.10 2.11 2jj4A1 ILE 246 H 0.00 0.26 -0.49 -0.55 8.25 7.47 2jj4A1 ILE 246 HA 0.00 0.08 0.21 -0.75 4.18 3.71 2jj4A1 PRO 247 HA 0.01 0.11 0.48 -0.51 4.44 4.53 2jj4A1 PRO 247 HB2 0.01 -0.02 -0.06 -0.04 2.28 2.17 2jj4A1 PRO 247 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2jj4A1 PRO 247 HG2 0.01 0.17 0.01 -0.04 2.03 2.18 2jj4A1 PRO 247 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2jj4A1 PRO 247 HD2 0.00 -0.14 -0.09 -0.04 3.68 3.41 2jj4A1 PRO 247 HD3 0.01 0.22 0.11 -0.04 3.65 3.95 2jj4A1 LYS 248 H 0.01 0.21 -0.62 -0.55 8.42 7.47 2jj4A1 LYS 248 HA 0.01 -0.03 0.42 -0.75 4.32 3.96 2jj4A1 VAL 249 H 0.00 0.71 -0.12 -0.55 8.24 8.29 2jj4A1 VAL 249 HA 0.00 0.05 0.46 -0.75 4.13 3.89 2jj4A1 VAL 249 HB 0.00 0.06 0.03 -0.04 2.12 2.17 2jj4A1 VAL 249 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 2jj4A1 VAL 249 HG23 0.00 0.05 -0.06 -0.04 0.95 0.90 2jj4A1 ASP 250 H 0.01 0.59 -0.13 -0.55 8.40 8.32 2jj4A1 ASP 250 HA 0.01 0.03 0.40 -0.75 4.63 4.32 2jj4A1 ASP 250 HB2 0.01 0.00 0.22 -0.04 2.71 2.90 2jj4A1 ASP 250 HB3 0.02 -0.02 -0.07 -0.04 2.70 2.59 2jj4A1 CYS 251 H 0.01 0.58 -0.26 -0.55 8.50 8.28 2jj4A1 CYS 251 HA 0.01 -0.02 0.29 -0.75 4.58 4.11 2jj4A1 CYS 251 HB2 0.01 -0.05 0.03 -0.04 2.97 2.92 2jj4A1 CYS 251 HB3 0.01 0.23 0.10 -0.04 2.97 3.27 2jj4A1 CYS 252 H 0.00 0.40 -0.20 -0.55 8.50 8.16 2jj4A1 CYS 252 HA 0.00 -0.00 0.30 -0.75 4.58 4.13 2jj4A1 CYS 252 HB2 -0.01 0.11 0.08 -0.04 2.97 3.11 2jj4A1 CYS 252 HB3 -0.02 0.03 -0.06 -0.04 2.97 2.88 2jj4A1 ILE 253 H -0.00 0.51 -0.22 -0.55 8.25 7.99 2jj4A1 ILE 253 HA -0.01 0.03 0.33 -0.75 4.18 3.78 2jj4A1 ILE 253 HB 0.00 0.11 0.14 -0.04 1.89 2.10 2jj4A1 ILE 253 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.38 2jj4A1 ILE 253 HG13 -0.00 0.07 0.01 -0.04 1.21 1.25 2jj4A1 ILE 253 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.75 2jj4A1 ILE 253 HD13 -0.00 -0.03 -0.16 -0.04 0.88 0.65 2jj4A1 ARG 254 H 0.00 0.68 -0.06 -0.55 8.46 8.54 2jj4A1 ARG 254 HA 0.00 -0.00 0.35 -0.75 4.34 3.93 2jj4A1 ARG 254 HB2 0.01 0.04 0.06 -0.04 1.90 1.98 2jj4A1 ARG 254 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 2jj4A1 ARG 254 HG2 0.01 0.03 0.02 -0.04 1.67 1.68 2jj4A1 ARG 254 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 2jj4A1 ARG 254 HD2 0.01 0.01 -0.11 -0.04 3.22 3.08 2jj4A1 ARG 254 HD3 0.01 0.02 -0.07 -0.04 3.22 3.13 2jj4A1 SER 255 H 0.00 0.62 -0.21 -0.55 8.46 8.33 2jj4A1 SER 255 HA 0.01 0.04 0.45 -0.75 4.49 4.23 2jj4A1 SER 255 HB2 0.01 -0.10 0.01 -0.04 3.95 3.83 2jj4A1 SER 255 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 2jj4A1 LEU 256 H -0.00 0.82 0.01 -0.55 8.37 8.66 2jj4A1 LEU 256 HA -0.00 0.08 0.29 -0.75 4.35 3.97 2jj4A1 LEU 256 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 2jj4A1 LEU 256 HB3 -0.01 -0.06 -0.19 -0.04 1.64 1.34 2jj4A1 LEU 256 HG -0.01 -0.07 -0.16 -0.04 1.64 1.36 2jj4A1 LEU 256 HD13 -0.03 0.02 -0.42 -0.04 0.93 0.46 2jj4A1 LEU 256 HD23 -0.02 -0.03 -0.37 -0.04 0.89 0.43 2jj4A1 ALA 257 H -0.00 0.56 -0.23 -0.55 8.40 8.18 2jj4A1 ALA 257 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 2jj4A1 ALA 257 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2jj4A1 GLN 258 H 0.00 0.29 -0.46 -0.55 8.47 7.75 2jj4A1 GLN 258 HA 0.00 0.02 0.34 -0.75 4.36 3.97 2jj4A1 GLN 258 HB2 0.00 0.13 0.14 -0.04 2.15 2.38 2jj4A1 GLN 258 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 2jj4A1 GLN 258 HG2 0.00 -0.07 0.01 -0.04 2.40 2.30 2jj4A1 GLN 258 HG3 0.00 0.36 0.14 -0.04 2.39 2.85 2jj4A1 GLN 258 HE21 0.00 -0.11 -0.06 -0.04 6.97 6.76 2jj4A1 GLN 258 HE22 0.00 0.09 -0.12 -0.04 7.69 7.62 2jj4A1 GLY 259 H 0.00 0.35 -0.40 -0.55 8.43 7.84 2jj4A1 GLY 259 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2jj4A1 GLY 259 HA3 0.01 0.13 0.76 -0.51 4.01 4.40 2jj4A1 VAL 260 H 0.01 0.12 0.00 -0.55 8.24 7.82 2jj4A1 VAL 260 HA 0.01 0.28 0.27 -0.75 4.13 3.94 2jj4A1 VAL 260 HB 0.01 -0.07 -0.27 -0.04 2.12 1.75 2jj4A1 VAL 260 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.59 2jj4A1 VAL 260 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 2jj4A1 ARG 261 H 0.02 0.33 0.25 -0.55 8.46 8.51 2jj4A1 ARG 261 HA 0.02 0.05 0.58 -0.75 4.34 4.24 2jj4A1 ALA 262 H 0.02 0.31 0.10 -0.55 8.40 8.28 2jj4A1 ALA 262 HA -0.06 0.16 0.85 -0.75 4.34 4.53 2jj4A1 ALA 262 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.31 2jj4A1 ALA 263 H -0.16 0.70 0.31 -0.55 8.40 8.70 2jj4A1 ALA 263 HA 0.01 0.19 1.08 -0.75 4.34 4.87 2jj4A1 ALA 263 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2jj4A1 HIS 264 H 0.12 0.83 0.41 -0.55 8.41 9.23 2jj4A1 HIS 264 HA -0.00 0.32 1.09 -0.75 4.63 5.28 2jj4A1 HIS 264 HB2 -0.02 -0.12 0.04 -0.04 3.26 3.13 2jj4A1 HIS 264 HB3 -0.01 0.01 -0.16 -0.04 3.20 2.99 2jj4A1 HIS 264 HD2 -0.05 -0.00 -0.34 -0.04 6.97 6.53 2jj4A1 HIS 264 HE1 -0.00 0.08 -0.13 -0.04 7.75 7.65 2jj4A1 ILE 265 H 0.04 0.74 0.22 -0.55 8.25 8.70 2jj4A1 ILE 265 HA 0.04 0.16 0.98 -0.75 4.18 4.61 2jj4A1 ILE 265 HB 0.01 -0.05 0.23 -0.04 1.89 2.05 2jj4A1 ILE 265 HG12 0.02 -0.00 -0.09 -0.04 1.49 1.38 2jj4A1 ILE 265 HG13 0.00 0.05 -0.19 -0.04 1.21 1.03 2jj4A1 ILE 265 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2jj4A1 ILE 265 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 2jj4A1 ILE 266 H 0.04 0.40 0.07 -0.55 8.25 8.22 2jj4A1 ILE 266 HA 0.03 0.29 0.85 -0.75 4.18 4.60 2jj4A1 ILE 266 HB 0.02 0.04 -0.16 -0.04 1.89 1.75 2jj4A1 ILE 266 HG12 0.03 0.00 -0.26 -0.04 1.49 1.22 2jj4A1 ILE 266 HG13 0.03 -0.14 -0.40 -0.04 1.21 0.65 2jj4A1 ILE 266 HG23 0.05 -0.00 -0.36 -0.04 0.93 0.58 2jj4A1 ILE 266 HD13 0.01 0.01 -0.33 -0.04 0.88 0.52 2jj4A1 ASP 267 H 0.02 0.61 0.24 -0.55 8.40 8.72 2jj4A1 ASP 267 HA 0.01 0.19 0.62 -0.75 4.63 4.70 2jj4A1 ASP 267 HB2 0.01 0.15 0.17 -0.04 2.71 3.00 2jj4A1 ASP 267 HB3 0.01 0.00 0.29 -0.04 2.70 2.97 2jj4A1 GLY 268 H 0.01 0.33 0.50 -0.55 8.43 8.72 2jj4A1 GLY 268 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 2jj4A1 GLY 268 HA3 0.01 -0.12 0.38 -0.51 4.01 3.77 2jj4A1 ARG 269 H 0.00 0.12 -0.72 -0.55 8.46 7.30 2jj4A1 ARG 269 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 2jj4A1 ARG 269 HB2 -0.00 0.06 -0.05 -0.04 1.90 1.87 2jj4A1 ARG 269 HB3 -0.01 0.04 0.00 -0.04 1.80 1.79 2jj4A1 ARG 269 HG2 -0.01 -0.07 -0.00 -0.04 1.67 1.54 2jj4A1 ARG 269 HG3 -0.01 -0.06 0.01 -0.04 1.67 1.57 2jj4A1 ARG 269 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 2jj4A1 ARG 269 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 2jj4A1 ILE 270 H 0.00 0.38 -0.22 -0.55 8.25 7.86 2jj4A1 ILE 270 HA -0.01 0.21 0.91 -0.75 4.18 4.54 2jj4A1 ILE 270 HB -0.00 0.07 -0.02 -0.04 1.89 1.90 2jj4A1 ILE 270 HG12 0.01 0.13 0.12 -0.04 1.49 1.71 2jj4A1 ILE 270 HG13 0.01 -0.05 -0.11 -0.04 1.21 1.03 2jj4A1 ILE 270 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2jj4A1 ILE 270 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 2jj4A1 PRO 271 HA -0.14 -0.06 0.35 -0.51 4.44 4.08 2jj4A1 PRO 271 HB2 -0.08 0.05 0.02 -0.04 2.28 2.23 2jj4A1 PRO 271 HB3 -0.23 0.05 0.03 -0.04 2.02 1.83 2jj4A1 PRO 271 HG2 -0.05 0.05 0.04 -0.04 2.03 2.03 2jj4A1 PRO 271 HG3 -0.07 0.00 0.01 -0.04 2.03 1.93 2jj4A1 PRO 271 HD2 -0.02 0.12 0.15 -0.04 3.68 3.88 2jj4A1 PRO 271 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 2jj4A1 HIS 272 H -0.20 0.09 0.15 -0.55 8.41 7.91 2jj4A1 HIS 272 HA 0.00 -0.02 0.27 -0.75 4.63 4.13 2jj4A1 HIS 272 HB2 -0.02 0.22 -0.09 -0.04 3.26 3.33 2jj4A1 HIS 272 HB3 -0.03 -0.08 0.13 -0.04 3.20 3.18 2jj4A1 HIS 272 HD2 -0.04 0.04 -0.13 -0.04 6.97 6.80 2jj4A1 HIS 272 HE1 -0.03 0.06 0.06 -0.04 7.75 7.80 2jj4A1 ALA 273 H 0.04 0.19 -0.10 -0.55 8.40 7.97 2jj4A1 ALA 273 HA 0.03 0.14 0.18 -0.75 4.34 3.94 2jj4A1 ALA 273 HB3 0.03 0.03 -0.05 -0.04 1.41 1.37 2jj4A1 LEU 274 H 0.06 0.01 -0.36 -0.55 8.37 7.54 2jj4A1 LEU 274 HA -0.00 0.09 0.25 -0.75 4.35 3.93 2jj4A1 LEU 274 HB2 0.07 -0.06 0.03 -0.04 1.64 1.64 2jj4A1 LEU 274 HB3 0.05 0.12 -0.13 -0.04 1.64 1.63 2jj4A1 LEU 274 HG 0.05 -0.09 -0.07 -0.04 1.64 1.49 2jj4A1 LEU 274 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 2jj4A1 LEU 274 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 2jj4A1 LEU 275 H 0.07 0.10 -0.09 -0.55 8.37 7.90 2jj4A1 LEU 275 HA 0.24 0.06 0.29 -0.75 4.35 4.18 2jj4A1 LEU 276 H 0.04 0.30 -0.57 -0.55 8.37 7.59 2jj4A1 LEU 276 HA 0.00 0.02 0.43 -0.75 4.35 4.04 2jj4A1 GLU 277 H -0.02 0.35 -0.13 -0.55 8.60 8.25 2jj4A1 GLU 277 HA -0.03 0.15 0.52 -0.75 4.29 4.18 2jj4A1 GLU 277 HB2 -0.05 -0.09 0.02 -0.04 2.09 1.93 2jj4A1 GLU 277 HB3 -0.12 0.08 0.12 -0.04 1.99 2.03 2jj4A1 GLU 277 HG2 -0.30 -0.13 -0.15 -0.04 2.34 1.71 2jj4A1 GLU 277 HG3 -0.38 0.06 -0.31 -0.04 2.34 1.67 2jj4A1 ILE 278 H -0.13 0.33 -0.09 -0.55 8.25 7.82 2jj4A1 ILE 278 HA -0.26 0.07 0.22 -0.75 4.18 3.46 2jj4A1 ILE 278 HB -0.70 -0.03 -0.01 -0.04 1.89 1.11 2jj4A1 ILE 278 HG12 -0.18 0.22 -0.02 -0.04 1.49 1.47 2jj4A1 ILE 278 HG13 -0.14 -0.08 -0.19 -0.04 1.21 0.76 2jj4A1 ILE 278 HG23 -0.69 0.01 -0.16 -0.04 0.93 0.05 2jj4A1 ILE 278 HD13 -0.33 -0.01 -0.16 -0.04 0.88 0.34 2jj4A1 PHE 279 H -0.04 0.49 -0.09 -0.55 8.34 8.15 2jj4A1 PHE 279 HA -0.39 0.16 0.69 -0.75 4.62 4.32 2jj4A1 PHE 279 HB2 -0.17 0.09 0.05 -0.04 3.15 3.08 2jj4A1 PHE 279 HB3 -0.26 -0.06 0.13 -0.04 3.06 2.83 2jj4A1 PHE 279 HD2 0.08 -0.00 -0.01 -0.04 7.28 7.31 2jj4A1 PHE 279 HE2 0.24 -0.02 -0.15 -0.04 7.38 7.41 2jj4A1 PHE 279 HZ 0.24 0.05 -0.11 -0.04 7.32 7.45 2jj4A1 THR 280 H -0.12 0.33 -0.34 -0.55 8.28 7.61 2jj4A1 THR 280 HA -0.22 0.12 0.97 -0.75 4.39 4.50 2jj4A1 THR 280 HB -0.03 0.29 0.12 -0.04 4.32 4.66 2jj4A1 THR 280 HG23 -0.02 -0.08 0.07 -0.04 1.22 1.15 2jj4A1 ASP 281 H 0.05 0.10 0.13 -0.55 8.40 8.13 2jj4A1 ASP 281 HA 0.10 0.19 0.52 -0.75 4.63 4.68 2jj4A1 ASP 281 HB2 0.07 -0.05 0.02 -0.04 2.71 2.71 2jj4A1 ASP 281 HB3 0.08 -0.00 0.11 -0.04 2.70 2.85 2jj4A1 ALA 282 H 0.02 -0.01 -0.33 -0.55 8.40 7.53 2jj4A1 ALA 282 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 2jj4A1 ALA 282 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 2jj4A1 GLY 283 H 0.02 0.07 0.16 -0.55 8.43 8.14 2jj4A1 GLY 283 HA2 0.03 0.10 0.48 -0.51 4.01 4.12 2jj4A1 GLY 283 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 2jj4A1 ILE 284 H 0.03 0.17 0.25 -0.55 8.25 8.16 2jj4A1 ILE 284 HA 0.02 0.18 0.88 -0.75 4.18 4.51 2jj4A1 ILE 284 HB 0.02 -0.19 0.13 -0.04 1.89 1.80 2jj4A1 ILE 284 HG12 0.02 -0.13 -0.24 -0.04 1.49 1.10 2jj4A1 ILE 284 HG13 0.01 0.07 -0.09 -0.04 1.21 1.16 2jj4A1 ILE 284 HG23 0.02 0.03 -0.24 -0.04 0.93 0.69 2jj4A1 ILE 284 HD13 0.02 0.05 0.01 -0.04 0.88 0.92 2jj4A1 GLY 285 H 0.04 0.19 0.21 -0.55 8.43 8.32 2jj4A1 GLY 285 HA2 0.03 0.13 0.40 -0.51 4.01 4.06 2jj4A1 GLY 285 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 2jj4A1 THR 286 H 0.02 0.17 0.30 -0.55 8.28 8.22 2jj4A1 THR 286 HA 0.02 0.40 0.79 -0.75 4.39 4.84 2jj4A1 THR 286 HB -0.00 -0.12 0.10 -0.04 4.32 4.26 2jj4A1 THR 286 HG23 -0.01 0.01 -0.36 -0.04 1.22 0.83 2jj4A1 MET 287 H -0.01 0.83 0.41 -0.55 8.47 9.15 2jj4A1 MET 287 HA -0.26 0.19 1.04 -0.75 4.52 4.73 2jj4A1 MET 287 HB2 -0.07 0.01 0.04 -0.04 2.15 2.09 2jj4A1 MET 287 HB3 -0.04 0.03 0.22 -0.04 2.03 2.20 2jj4A1 MET 287 HG2 -0.16 -0.08 -0.37 -0.04 2.63 1.99 2jj4A1 MET 287 HG3 -0.63 -0.00 -0.11 -0.04 2.56 1.78 2jj4A1 MET 287 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 2jj4A1 ILE 288 H -0.18 0.91 0.38 -0.55 8.25 8.81 2jj4A1 ILE 288 HA -0.05 0.34 1.11 -0.75 4.18 4.82 2jj4A1 ILE 288 HB -0.05 -0.07 0.07 -0.04 1.89 1.80 2jj4A1 ILE 288 HG12 -0.03 -0.00 -0.20 -0.04 1.49 1.21 2jj4A1 ILE 288 HG13 -0.05 0.01 -0.29 -0.04 1.21 0.83 2jj4A1 ILE 288 HG23 -0.03 0.02 -0.25 -0.04 0.93 0.63 2jj4A1 ILE 288 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2jj4A1 VAL 289 H -0.04 0.57 0.37 -0.55 8.24 8.59 2jj4A1 VAL 289 HA -0.04 0.30 0.97 -0.75 4.13 4.60 2jj4A1 VAL 289 HB -0.01 -0.23 0.22 -0.04 2.12 2.07 2jj4A1 VAL 289 HG13 -0.02 0.05 -0.01 -0.04 0.97 0.95 2jj4A1 VAL 289 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 2jj4A1 GLY 290 H -0.01 0.37 0.22 -0.55 8.43 8.47 2jj4A1 GLY 290 HA2 -0.01 0.06 0.76 -0.51 4.01 4.31 2jj4A1 GLY 290 HA3 -0.00 0.22 0.31 -0.51 4.01 4.03 2jj4A1 SER 291 H -0.00 0.12 0.06 -0.55 8.46 8.10 2jj4A1 SER 291 HA 0.00 0.12 0.17 -0.75 4.49 4.02 2jj4A1 SER 291 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2jj4A1 SER 291 HB3 0.00 0.03 0.06 -0.04 3.93 3.98