============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 6 0.840 20.117 1.114 36.495 -99.200 -91.000 HIS 12 0.900 12.992 11.973 32.757 -99.200 -91.000 TYR 17 0.840 23.798 16.749 26.398 -99.200 -91.000 TYR 33 0.840 10.789 5.113 30.445 -99.200 -91.000 PHE 114 1.000 22.476 8.699 16.911 -99.200 -91.000 HIS 120 0.900 23.952 -1.762 33.890 -99.200 -91.000 PHE 139 1.000 11.060 -9.511 -7.686 -99.200 -91.000 TYR 141 0.840 10.969 -14.166 0.841 -99.200 -91.000 PHE 163 1.000 7.496 -13.610 4.770 -99.200 -91.000 TYR 164 0.840 8.198 -5.631 11.633 -99.200 -91.000 PHE 165 1.000 5.346 -7.094 4.518 -99.200 -91.000 HIS 170 0.900 11.831 -1.278 2.371 -99.200 -91.000 PHE 177 1.000 26.401 -11.419 9.352 -99.200 -91.000 HIS 187 0.900 26.217 -0.323 6.525 -99.200 -91.000 PHE 202 1.000 21.750 3.061 13.039 -99.200 -91.000 PHE 214 1.000 30.075 1.521 39.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uj4A1 ARG 3 HA -0.00 0.04 0.25 -0.75 4.34 3.86 1uj4A1 PRO 4 HA -0.08 0.11 0.45 -0.51 4.44 4.40 1uj4A1 PRO 4 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.30 1uj4A1 PRO 4 HB3 -0.04 0.05 0.09 -0.04 2.02 2.09 1uj4A1 PRO 4 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1uj4A1 PRO 4 HG3 -0.02 0.08 0.09 -0.04 2.03 2.13 1uj4A1 PRO 4 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1uj4A1 PRO 4 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 1uj4A1 LEU 5 H 0.00 0.16 -0.13 -0.55 8.37 7.85 1uj4A1 LEU 5 HA -0.04 0.12 0.54 -0.75 4.35 4.21 1uj4A1 LEU 5 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 1uj4A1 LEU 5 HB3 0.14 -0.06 0.09 -0.04 1.64 1.76 1uj4A1 LEU 5 HG 0.08 0.00 0.03 -0.04 1.64 1.72 1uj4A1 LEU 5 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 1uj4A1 LEU 5 HD23 0.34 0.00 0.02 -0.04 0.89 1.21 1uj4A1 GLU 6 H -0.02 0.40 -0.31 -0.55 8.60 8.12 1uj4A1 GLU 6 HA 0.06 -0.03 0.34 -0.75 4.29 3.91 1uj4A1 GLU 6 HB2 -0.02 0.17 0.09 -0.04 2.09 2.29 1uj4A1 GLU 6 HB3 0.06 -0.01 -0.00 -0.04 1.99 1.99 1uj4A1 GLU 6 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 1uj4A1 GLU 6 HG3 0.07 0.08 0.04 -0.04 2.34 2.49 1uj4A1 SER 7 H -0.18 0.30 -0.21 -0.55 8.46 7.82 1uj4A1 SER 7 HA -0.22 0.07 0.39 -0.75 4.49 3.98 1uj4A1 SER 7 HB2 -0.19 0.02 -0.00 -0.04 3.95 3.73 1uj4A1 SER 7 HB3 -0.18 0.05 0.08 -0.04 3.93 3.83 1uj4A1 TYR 8 H -0.22 0.26 -0.25 -0.55 8.29 7.52 1uj4A1 TYR 8 HA -0.05 0.05 0.37 -0.75 4.56 4.19 1uj4A1 TYR 8 HB2 0.04 0.13 0.19 -0.04 3.06 3.38 1uj4A1 TYR 8 HB3 0.04 0.07 0.05 -0.04 2.98 3.10 1uj4A1 TYR 8 HD2 0.05 -0.03 -0.04 -0.04 7.15 7.10 1uj4A1 TYR 8 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.72 1uj4A1 LYS 9 H 0.05 0.42 -0.11 -0.55 8.42 8.22 1uj4A1 LYS 9 HA 0.08 -0.04 0.32 -0.75 4.32 3.93 1uj4A1 LYS 9 HB2 0.08 0.21 0.14 -0.04 1.87 2.27 1uj4A1 LYS 9 HB3 0.25 -0.05 -0.02 -0.04 1.79 1.93 1uj4A1 LYS 9 HG2 0.11 -0.10 0.03 -0.04 1.46 1.46 1uj4A1 LYS 9 HG3 0.11 0.12 -0.01 -0.04 1.46 1.64 1uj4A1 LYS 9 HD2 0.18 0.04 -0.08 -0.04 1.69 1.79 1uj4A1 LYS 9 HD3 0.19 -0.06 -0.14 -0.04 1.68 1.63 1uj4A1 LYS 9 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.98 1uj4A1 LYS 9 HE3 0.08 -0.01 -0.10 -0.04 2.99 2.93 1uj4A1 LYS 10 H -0.34 0.53 -0.17 -0.55 8.42 7.89 1uj4A1 LYS 10 HA -0.43 0.00 0.42 -0.75 4.32 3.56 1uj4A1 LYS 10 HB2 -0.98 0.02 0.09 -0.04 1.87 0.95 1uj4A1 LYS 10 HB3 -0.44 0.11 0.09 -0.04 1.79 1.51 1uj4A1 LYS 10 HG2 -0.91 0.00 -0.10 -0.04 1.46 0.41 1uj4A1 LYS 10 HG3 -0.52 -0.03 0.03 -0.04 1.46 0.90 1uj4A1 LYS 10 HD2 -0.36 -0.02 -0.03 -0.04 1.69 1.25 1uj4A1 LYS 10 HD3 -0.31 0.01 -0.04 -0.04 1.68 1.30 1uj4A1 LYS 10 HE2 -0.18 0.01 -0.04 -0.04 2.99 2.75 1uj4A1 LYS 10 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.98 1uj4A1 GLU 11 H -0.13 0.47 -0.16 -0.55 8.60 8.23 1uj4A1 GLU 11 HA -0.10 0.05 0.37 -0.75 4.29 3.85 1uj4A1 GLU 11 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 1uj4A1 GLU 11 HB3 0.02 -0.03 -0.05 -0.04 1.99 1.88 1uj4A1 GLU 11 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 1uj4A1 GLU 11 HG3 -0.07 0.18 0.06 -0.04 2.34 2.47 1uj4A1 ALA 12 H 0.02 0.56 -0.13 -0.55 8.40 8.30 1uj4A1 ALA 12 HA 0.04 0.02 0.31 -0.75 4.34 3.96 1uj4A1 ALA 12 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1uj4A1 ALA 13 H 0.06 0.51 -0.23 -0.55 8.40 8.20 1uj4A1 ALA 13 HA 0.11 -0.01 0.33 -0.75 4.34 4.02 1uj4A1 ALA 13 HB3 0.21 0.03 -0.02 -0.04 1.41 1.58 1uj4A1 HIS 14 H 0.22 0.68 -0.09 -0.55 8.41 8.67 1uj4A1 HIS 14 HA 0.05 -0.01 0.35 -0.75 4.63 4.26 1uj4A1 HIS 14 HB2 0.01 0.09 0.11 -0.04 3.26 3.43 1uj4A1 HIS 14 HB3 0.02 -0.02 -0.00 -0.04 3.20 3.15 1uj4A1 HIS 14 HD2 0.05 -0.11 -0.09 -0.04 6.97 6.78 1uj4A1 HIS 14 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1uj4A1 ALA 15 H 0.12 0.43 -0.45 -0.55 8.40 7.96 1uj4A1 ALA 15 HA 0.11 0.02 0.40 -0.75 4.34 4.12 1uj4A1 ALA 15 HB3 0.09 0.03 0.04 -0.04 1.41 1.54 1uj4A1 ALA 16 H 0.10 0.44 -0.17 -0.55 8.40 8.22 1uj4A1 ALA 16 HA 0.09 0.04 0.39 -0.75 4.34 4.12 1uj4A1 ALA 16 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1uj4A1 ILE 17 H 0.10 0.34 -0.31 -0.55 8.25 7.82 1uj4A1 ILE 17 HA 0.07 0.02 0.34 -0.75 4.18 3.85 1uj4A1 ILE 17 HB 0.01 0.16 0.00 -0.04 1.89 2.02 1uj4A1 ILE 17 HG12 0.04 0.18 0.00 -0.04 1.49 1.68 1uj4A1 ILE 17 HG13 -0.04 -0.09 -0.09 -0.04 1.21 0.95 1uj4A1 ILE 17 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1uj4A1 ILE 17 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 1uj4A1 ALA 18 H 0.14 0.33 -0.58 -0.55 8.40 7.74 1uj4A1 ALA 18 HA 0.01 0.04 0.40 -0.75 4.34 4.04 1uj4A1 ALA 18 HB3 0.00 0.02 0.07 -0.04 1.41 1.45 1uj4A1 TYR 19 H 0.36 0.42 -0.40 -0.55 8.29 8.11 1uj4A1 TYR 19 HA 0.01 0.08 0.52 -0.75 4.56 4.42 1uj4A1 TYR 19 HB2 0.02 0.16 0.04 -0.04 3.06 3.23 1uj4A1 TYR 19 HB3 0.02 -0.05 0.04 -0.04 2.98 2.95 1uj4A1 TYR 19 HD2 0.02 0.05 0.01 -0.04 7.15 7.19 1uj4A1 TYR 19 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1uj4A1 VAL 20 H 0.10 0.33 -0.45 -0.55 8.24 7.67 1uj4A1 VAL 20 HA 0.07 0.03 0.48 -0.75 4.13 3.95 1uj4A1 VAL 20 HB 0.04 0.11 0.04 -0.04 2.12 2.27 1uj4A1 VAL 20 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1uj4A1 VAL 20 HG23 0.07 -0.03 -0.05 -0.04 0.95 0.90 1uj4A1 GLN 21 H 0.04 0.17 0.15 -0.55 8.47 8.28 1uj4A1 GLN 21 HA 0.01 0.17 0.87 -0.75 4.36 4.65 1uj4A1 GLN 21 HB2 0.02 0.02 0.01 -0.04 2.15 2.17 1uj4A1 GLN 21 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 1uj4A1 GLN 21 HG2 0.01 0.02 -0.12 -0.04 2.40 2.27 1uj4A1 GLN 21 HG3 0.03 0.14 -0.28 -0.04 2.39 2.24 1uj4A1 GLN 21 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.86 1uj4A1 GLN 21 HE22 0.02 0.07 -0.05 -0.04 7.69 7.69 1uj4A1 ASP 22 H 0.01 0.09 0.13 -0.55 8.40 8.08 1uj4A1 ASP 22 HA 0.01 0.05 0.44 -0.75 4.63 4.38 1uj4A1 ASP 22 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 1uj4A1 ASP 22 HB3 0.01 0.04 0.02 -0.04 2.70 2.72 1uj4A1 GLY 23 H 0.01 0.37 0.14 -0.55 8.43 8.40 1uj4A1 GLY 23 HA2 0.01 0.23 0.25 -0.51 4.01 3.98 1uj4A1 GLY 23 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 1uj4A1 VAL 25 HA 0.01 0.03 0.25 -0.75 4.13 3.67 1uj4A1 VAL 25 HB 0.01 -0.17 0.29 -0.04 2.12 2.21 1uj4A1 VAL 25 HG13 0.01 0.01 -0.16 -0.04 0.97 0.78 1uj4A1 VAL 25 HG23 0.01 0.02 0.15 -0.04 0.95 1.09 1uj4A1 VAL 26 H 0.02 0.69 0.39 -0.55 8.24 8.78 1uj4A1 VAL 26 HA 0.03 0.35 1.29 -0.75 4.13 5.04 1uj4A1 VAL 26 HB 0.02 -0.07 0.02 -0.04 2.12 2.05 1uj4A1 VAL 26 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.73 1uj4A1 VAL 26 HG23 0.03 0.01 -0.11 -0.04 0.95 0.83 1uj4A1 GLY 27 H 0.02 0.77 0.51 -0.55 8.43 9.18 1uj4A1 GLY 27 HA2 0.01 0.12 0.75 -0.51 4.01 4.37 1uj4A1 GLY 27 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 1uj4A1 LEU 28 H 0.01 0.64 0.29 -0.55 8.37 8.77 1uj4A1 LEU 28 HA 0.03 0.14 0.89 -0.75 4.35 4.66 1uj4A1 LEU 28 HB2 0.02 -0.15 0.10 -0.04 1.64 1.56 1uj4A1 LEU 28 HB3 0.02 0.00 0.00 -0.04 1.64 1.63 1uj4A1 LEU 28 HG 0.02 0.05 -0.11 -0.04 1.64 1.56 1uj4A1 LEU 28 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1uj4A1 LEU 28 HD23 0.03 0.02 -0.25 -0.04 0.89 0.64 1uj4A1 GLY 29 H 0.04 0.51 0.33 -0.55 8.43 8.77 1uj4A1 GLY 29 HA2 0.03 0.03 0.39 -0.51 4.01 3.95 1uj4A1 GLY 29 HA3 0.05 -0.03 0.56 -0.51 4.01 4.07 1uj4A1 THR 30 H 0.02 0.20 0.23 -0.55 8.28 8.19 1uj4A1 THR 30 HA 0.01 0.18 0.80 -0.75 4.39 4.63 1uj4A1 THR 30 HB 0.02 -0.02 0.00 -0.04 4.32 4.29 1uj4A1 THR 30 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.10 1uj4A1 GLY 31 H -0.00 0.18 0.06 -0.55 8.43 8.12 1uj4A1 GLY 31 HA2 -0.01 0.10 0.36 -0.51 4.01 3.96 1uj4A1 GLY 31 HA3 -0.00 0.21 0.96 -0.51 4.01 4.67 1uj4A1 SER 32 H -0.01 0.22 0.16 -0.55 8.46 8.28 1uj4A1 SER 32 HA -0.09 0.12 0.35 -0.75 4.49 4.11 1uj4A1 SER 32 HB2 -0.03 0.07 0.06 -0.04 3.95 4.01 1uj4A1 SER 32 HB3 -0.02 0.05 0.15 -0.04 3.93 4.07 1uj4A1 THR 33 H 0.04 0.09 -0.13 -0.55 8.28 7.73 1uj4A1 THR 33 HA 0.24 0.13 0.45 -0.75 4.39 4.45 1uj4A1 THR 33 HB 0.06 -0.02 0.07 -0.04 4.32 4.38 1uj4A1 THR 33 HG23 0.10 0.06 -0.27 -0.04 1.22 1.06 1uj4A1 ALA 34 H 0.03 0.05 -0.32 -0.55 8.40 7.62 1uj4A1 ALA 34 HA 0.07 0.11 0.26 -0.75 4.34 4.02 1uj4A1 ALA 34 HB3 0.03 0.01 -0.26 -0.04 1.41 1.15 1uj4A1 ARG 35 H -0.03 0.38 -0.52 -0.55 8.46 7.74 1uj4A1 ARG 35 HA -0.03 0.04 0.31 -0.75 4.34 3.91 1uj4A1 ARG 35 HB2 -0.09 -0.01 -0.01 -0.04 1.90 1.75 1uj4A1 ARG 35 HB3 -0.26 0.19 0.06 -0.04 1.80 1.74 1uj4A1 ARG 35 HG2 -0.19 0.03 -0.18 -0.04 1.67 1.29 1uj4A1 ARG 35 HG3 -0.07 -0.02 -0.00 -0.04 1.67 1.53 1uj4A1 ARG 35 HD2 -0.07 -0.06 -0.07 -0.04 3.22 2.98 1uj4A1 ARG 35 HD3 -0.15 -0.01 -0.05 -0.04 3.22 2.97 1uj4A1 TYR 36 H -0.01 0.35 -0.29 -0.55 8.29 7.79 1uj4A1 TYR 36 HA 0.07 0.05 0.40 -0.75 4.56 4.33 1uj4A1 TYR 36 HB2 0.07 0.18 0.06 -0.04 3.06 3.32 1uj4A1 TYR 36 HB3 0.12 -0.00 -0.00 -0.04 2.98 3.05 1uj4A1 TYR 36 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 1uj4A1 TYR 36 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1uj4A1 ALA 37 H 0.15 0.25 -0.37 -0.55 8.40 7.89 1uj4A1 ALA 37 HA 0.13 0.06 0.32 -0.75 4.34 4.09 1uj4A1 ALA 37 HB3 0.09 0.05 0.03 -0.04 1.41 1.53 1uj4A1 VAL 38 H 0.05 0.54 -0.11 -0.55 8.24 8.17 1uj4A1 VAL 38 HA 0.03 0.04 0.33 -0.75 4.13 3.78 1uj4A1 VAL 38 HB 0.01 0.07 0.09 -0.04 2.12 2.25 1uj4A1 VAL 38 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 1uj4A1 VAL 38 HG23 0.02 0.03 -0.04 -0.04 0.95 0.92 1uj4A1 LEU 39 H 0.06 0.49 -0.29 -0.55 8.37 8.08 1uj4A1 LEU 39 HA 0.03 0.06 0.39 -0.75 4.35 4.08 1uj4A1 LEU 39 HB2 0.13 0.07 0.15 -0.04 1.64 1.94 1uj4A1 LEU 39 HB3 0.09 -0.03 -0.03 -0.04 1.64 1.63 1uj4A1 LEU 39 HG 0.00 0.12 0.01 -0.04 1.64 1.73 1uj4A1 LEU 39 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 1uj4A1 LEU 39 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1uj4A1 GLU 40 H 0.07 0.58 -0.13 -0.55 8.60 8.57 1uj4A1 GLU 40 HA -0.07 0.01 0.43 -0.75 4.29 3.91 1uj4A1 GLU 40 HB2 -0.33 -0.02 0.08 -0.04 2.09 1.78 1uj4A1 GLU 40 HB3 -0.11 0.07 0.10 -0.04 1.99 2.01 1uj4A1 GLU 40 HG2 -0.75 -0.02 -0.02 -0.04 2.34 1.51 1uj4A1 GLU 40 HG3 -0.22 0.03 -0.20 -0.04 2.34 1.91 1uj4A1 LEU 41 H 0.00 0.68 -0.13 -0.55 8.37 8.38 1uj4A1 LEU 41 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1uj4A1 LEU 41 HB2 0.02 -0.00 0.02 -0.04 1.64 1.64 1uj4A1 LEU 41 HB3 0.02 0.07 0.08 -0.04 1.64 1.76 1uj4A1 LEU 41 HG 0.01 0.02 -0.34 -0.04 1.64 1.28 1uj4A1 LEU 41 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1uj4A1 LEU 41 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 1uj4A1 ALA 42 H 0.01 0.54 -0.22 -0.55 8.40 8.19 1uj4A1 ALA 42 HA 0.01 0.01 0.29 -0.75 4.34 3.89 1uj4A1 ALA 42 HB3 0.01 0.10 0.10 -0.04 1.41 1.57 1uj4A1 ARG 43 H -0.00 0.45 -0.29 -0.55 8.46 8.07 1uj4A1 ARG 43 HA 0.00 0.02 0.42 -0.75 4.34 4.03 1uj4A1 ARG 43 HB2 0.00 0.06 0.14 -0.04 1.90 2.07 1uj4A1 ARG 43 HB3 -0.03 0.13 0.17 -0.04 1.80 2.04 1uj4A1 ARG 43 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.44 1uj4A1 ARG 43 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1uj4A1 ARG 43 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1uj4A1 ARG 43 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1uj4A1 ARG 44 H -0.02 0.60 -0.07 -0.55 8.46 8.42 1uj4A1 ARG 44 HA -0.01 -0.04 0.39 -0.75 4.34 3.93 1uj4A1 ARG 44 HB2 -0.01 0.14 0.05 -0.04 1.90 2.04 1uj4A1 ARG 44 HB3 -0.01 -0.08 -0.06 -0.04 1.80 1.61 1uj4A1 ARG 44 HG2 -0.03 -0.09 0.00 -0.04 1.67 1.51 1uj4A1 ARG 44 HG3 -0.05 0.26 0.04 -0.04 1.67 1.88 1uj4A1 ARG 44 HD2 -0.02 0.06 -0.10 -0.04 3.22 3.12 1uj4A1 ARG 44 HD3 -0.02 -0.02 -0.08 -0.04 3.22 3.07 1uj4A1 LEU 45 H -0.00 0.53 -0.34 -0.55 8.37 8.01 1uj4A1 LEU 45 HA 0.00 0.08 0.50 -0.75 4.35 4.17 1uj4A1 LEU 45 HB2 0.00 0.15 0.11 -0.04 1.64 1.87 1uj4A1 LEU 45 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 1uj4A1 LEU 45 HG 0.01 0.04 -0.12 -0.04 1.64 1.53 1uj4A1 LEU 45 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.74 1uj4A1 LEU 45 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 1uj4A1 ARG 46 H 0.00 0.63 0.01 -0.55 8.46 8.55 1uj4A1 ARG 46 HA 0.00 0.04 0.53 -0.75 4.34 4.16 1uj4A1 ARG 46 HB2 0.00 0.06 0.23 -0.04 1.90 2.15 1uj4A1 ARG 46 HB3 0.00 -0.11 0.05 -0.04 1.80 1.71 1uj4A1 ARG 46 HG2 0.01 -0.06 0.08 -0.04 1.67 1.65 1uj4A1 ARG 46 HG3 0.01 0.24 0.10 -0.04 1.67 1.98 1uj4A1 ARG 46 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 1uj4A1 ARG 46 HD3 0.01 0.07 -0.02 -0.04 3.22 3.24 1uj4A1 GLU 47 H 0.00 0.57 -0.09 -0.55 8.60 8.53 1uj4A1 GLU 47 HA 0.00 0.08 0.60 -0.75 4.29 4.22 1uj4A1 GLU 47 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.04 1uj4A1 GLU 47 HB3 0.00 -0.06 0.12 -0.04 1.99 2.01 1uj4A1 GLU 47 HG2 0.00 0.26 0.08 -0.04 2.34 2.64 1uj4A1 GLU 47 HG3 0.00 -0.09 -0.05 -0.04 2.34 2.16 1uj4A1 GLY 48 H 0.00 0.27 -0.60 -0.55 8.43 7.55 1uj4A1 GLY 48 HA2 0.00 0.17 0.38 -0.51 4.01 4.05 1uj4A1 GLY 48 HA3 0.00 -0.02 0.41 -0.51 4.01 3.90 1uj4A1 GLU 49 H -0.00 0.33 -0.07 -0.55 8.60 8.31 1uj4A1 GLU 49 HA -0.00 0.04 0.50 -0.75 4.29 4.07 1uj4A1 GLU 49 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 1uj4A1 GLU 49 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 1uj4A1 GLU 49 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1uj4A1 GLU 49 HG3 -0.00 0.04 -0.10 -0.04 2.34 2.24 1uj4A1 LEU 50 H 0.00 0.41 -0.14 -0.55 8.37 8.09 1uj4A1 LEU 50 HA 0.00 0.14 0.62 -0.75 4.35 4.36 1uj4A1 LEU 50 HB2 0.00 -0.04 -0.28 -0.04 1.64 1.28 1uj4A1 LEU 50 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 1uj4A1 LEU 50 HG 0.00 -0.02 -0.36 -0.04 1.64 1.22 1uj4A1 LEU 50 HD13 0.01 0.01 -0.15 -0.04 0.93 0.77 1uj4A1 LEU 50 HD23 0.01 0.05 -0.11 -0.04 0.89 0.79 1uj4A1 LYS 51 H 0.01 0.22 0.13 -0.55 8.42 8.22 1uj4A1 LYS 51 HA 0.01 0.17 0.65 -0.75 4.32 4.39 1uj4A1 LYS 51 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 1uj4A1 LYS 51 HB3 0.00 0.19 -0.22 -0.04 1.79 1.73 1uj4A1 LYS 51 HG2 0.00 0.00 -0.11 -0.04 1.46 1.32 1uj4A1 LYS 51 HG3 0.00 -0.06 -0.19 -0.04 1.46 1.18 1uj4A1 LYS 51 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1uj4A1 LYS 51 HD3 0.00 0.06 -0.07 -0.04 1.68 1.64 1uj4A1 LYS 51 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1uj4A1 LYS 51 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1uj4A1 GLY 52 H 0.01 0.24 0.16 -0.55 8.43 8.29 1uj4A1 GLY 52 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1uj4A1 GLY 52 HA3 0.01 0.05 0.46 -0.51 4.01 4.02 1uj4A1 VAL 53 H 0.01 0.02 -0.43 -0.55 8.24 7.29 1uj4A1 VAL 53 HA 0.01 0.14 0.65 -0.75 4.13 4.18 1uj4A1 VAL 53 HB 0.01 -0.03 -0.06 -0.04 2.12 1.99 1uj4A1 VAL 53 HG13 0.02 0.02 -0.20 -0.04 0.97 0.76 1uj4A1 VAL 53 HG23 0.01 0.02 -0.15 -0.04 0.95 0.80 1uj4A1 VAL 54 H 0.01 0.26 0.18 -0.55 8.24 8.14 1uj4A1 VAL 54 HA 0.01 0.35 0.87 -0.75 4.13 4.61 1uj4A1 VAL 54 HB 0.01 0.00 -0.10 -0.04 2.12 1.99 1uj4A1 VAL 54 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 1uj4A1 VAL 54 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1uj4A1 GLY 55 H 0.01 0.55 0.29 -0.55 8.43 8.73 1uj4A1 GLY 55 HA2 0.01 0.30 1.16 -0.51 4.01 4.97 1uj4A1 GLY 55 HA3 0.01 -0.06 0.26 -0.51 4.01 3.72 1uj4A1 VAL 56 H 0.01 0.60 0.30 -0.55 8.24 8.60 1uj4A1 VAL 56 HA 0.01 0.28 0.86 -0.75 4.13 4.53 1uj4A1 VAL 56 HB 0.00 -0.10 0.06 -0.04 2.12 2.04 1uj4A1 VAL 56 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 1uj4A1 VAL 56 HG23 0.00 0.05 -0.33 -0.04 0.95 0.63 1uj4A1 PRO 57 HA 0.01 0.10 0.61 -0.51 4.44 4.66 1uj4A1 PRO 57 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1uj4A1 PRO 57 HB3 0.01 0.07 -0.06 -0.04 2.02 2.00 1uj4A1 PRO 57 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1uj4A1 PRO 57 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1uj4A1 PRO 57 HD2 0.01 0.22 0.22 -0.04 3.68 4.08 1uj4A1 PRO 57 HD3 0.01 0.19 0.03 -0.04 3.65 3.84 1uj4A1 THR 58 H 0.02 0.52 0.23 -0.55 8.28 8.50 1uj4A1 THR 58 HA 0.02 0.20 0.49 -0.75 4.39 4.34 1uj4A1 THR 58 HB 0.03 -0.13 -0.00 -0.04 4.32 4.17 1uj4A1 THR 58 HG23 0.00 0.06 -0.17 -0.04 1.22 1.07 1uj4A1 SER 59 H 0.02 0.23 -0.35 -0.55 8.46 7.82 1uj4A1 SER 59 HA 0.03 0.13 0.42 -0.75 4.49 4.32 1uj4A1 SER 59 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 1uj4A1 SER 59 HB3 0.04 0.22 -0.12 -0.04 3.93 4.02 1uj4A1 ARG 60 H 0.02 0.21 0.16 -0.55 8.46 8.30 1uj4A1 ARG 60 HA 0.01 0.17 0.48 -0.75 4.34 4.25 1uj4A1 ARG 60 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 1uj4A1 ARG 60 HB3 0.01 0.07 0.06 -0.04 1.80 1.90 1uj4A1 ARG 60 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 1uj4A1 ARG 60 HG3 0.01 -0.07 0.09 -0.04 1.67 1.65 1uj4A1 ARG 60 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 1uj4A1 ARG 60 HD3 -0.00 0.04 0.03 -0.04 3.22 3.24 1uj4A1 ALA 61 H 0.03 0.06 -0.15 -0.55 8.40 7.79 1uj4A1 ALA 61 HA 0.01 0.15 0.40 -0.75 4.34 4.14 1uj4A1 ALA 61 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1uj4A1 THR 62 H 0.02 0.03 -0.33 -0.55 8.28 7.45 1uj4A1 THR 62 HA 0.01 0.08 0.46 -0.75 4.39 4.19 1uj4A1 THR 62 HB 0.02 -0.08 0.09 -0.04 4.32 4.31 1uj4A1 THR 62 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 1uj4A1 GLU 63 H 0.01 0.36 -0.21 -0.55 8.60 8.21 1uj4A1 GLU 63 HA 0.01 0.07 0.38 -0.75 4.29 3.99 1uj4A1 GLU 63 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1uj4A1 GLU 63 HB3 0.01 0.08 0.22 -0.04 1.99 2.25 1uj4A1 GLU 63 HG2 0.00 0.01 -0.27 -0.04 2.34 2.04 1uj4A1 GLU 63 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 1uj4A1 GLU 64 H 0.01 0.47 -0.17 -0.55 8.60 8.36 1uj4A1 GLU 64 HA 0.00 0.06 0.45 -0.75 4.29 4.06 1uj4A1 GLU 64 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1uj4A1 GLU 64 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1uj4A1 GLU 64 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1uj4A1 GLU 64 HG3 0.01 0.21 0.11 -0.04 2.34 2.63 1uj4A1 LEU 65 H 0.00 0.40 -0.15 -0.55 8.37 8.08 1uj4A1 LEU 65 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1uj4A1 LEU 65 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 1uj4A1 LEU 65 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 1uj4A1 LEU 65 HG 0.00 0.06 -0.37 -0.04 1.64 1.29 1uj4A1 LEU 65 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1uj4A1 LEU 65 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1uj4A1 ALA 66 H 0.01 0.69 -0.08 -0.55 8.40 8.48 1uj4A1 ALA 66 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1uj4A1 ALA 66 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1uj4A1 LYS 67 H 0.01 0.53 -0.14 -0.55 8.42 8.25 1uj4A1 LYS 67 HA 0.01 0.14 0.37 -0.75 4.32 4.08 1uj4A1 LYS 67 HB2 0.00 0.02 0.15 -0.04 1.87 2.01 1uj4A1 LYS 67 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.70 1uj4A1 LYS 67 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1uj4A1 LYS 67 HG3 0.01 0.19 0.14 -0.04 1.46 1.75 1uj4A1 LYS 67 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1uj4A1 LYS 67 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1uj4A1 LYS 67 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1uj4A1 LYS 67 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1uj4A1 ARG 68 H 0.00 0.55 -0.13 -0.55 8.46 8.33 1uj4A1 ARG 68 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 1uj4A1 ARG 68 HB2 0.00 0.02 0.16 -0.04 1.90 2.05 1uj4A1 ARG 68 HB3 0.00 0.11 0.16 -0.04 1.80 2.02 1uj4A1 ARG 68 HG2 0.00 0.00 -0.09 -0.04 1.67 1.54 1uj4A1 ARG 68 HG3 0.00 -0.04 0.08 -0.04 1.67 1.68 1uj4A1 ARG 68 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1uj4A1 ARG 68 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1uj4A1 GLU 69 H 0.01 0.41 -0.45 -0.55 8.60 8.02 1uj4A1 GLU 69 HA 0.01 0.06 0.60 -0.75 4.29 4.21 1uj4A1 GLU 69 HB2 0.01 0.07 0.07 -0.04 2.09 2.21 1uj4A1 GLU 69 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1uj4A1 GLU 69 HG2 0.01 0.07 -0.04 -0.04 2.34 2.34 1uj4A1 GLU 69 HG3 0.01 -0.11 -0.10 -0.04 2.34 2.09 1uj4A1 GLY 70 H 0.01 0.47 -0.41 -0.55 8.43 7.95 1uj4A1 GLY 70 HA2 0.01 -0.01 0.27 -0.51 4.01 3.76 1uj4A1 GLY 70 HA3 0.01 0.10 0.61 -0.51 4.01 4.22 1uj4A1 ILE 71 H 0.01 0.50 -0.08 -0.55 8.25 8.13 1uj4A1 ILE 71 HA 0.01 0.20 0.65 -0.75 4.18 4.28 1uj4A1 ILE 71 HB 0.01 -0.12 -0.03 -0.04 1.89 1.70 1uj4A1 ILE 71 HG12 0.01 0.05 -0.17 -0.04 1.49 1.34 1uj4A1 ILE 71 HG13 0.01 0.05 -0.11 -0.04 1.21 1.12 1uj4A1 ILE 71 HG23 0.01 0.02 -0.25 -0.04 0.93 0.67 1uj4A1 ILE 71 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1uj4A1 PRO 72 HA 0.01 -0.00 0.52 -0.51 4.44 4.45 1uj4A1 PRO 72 HB2 0.01 0.02 -0.00 -0.04 2.28 2.26 1uj4A1 PRO 72 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1uj4A1 PRO 72 HG2 0.01 0.07 0.22 -0.04 2.03 2.29 1uj4A1 PRO 72 HG3 0.01 -0.02 0.08 -0.04 2.03 2.06 1uj4A1 PRO 72 HD2 0.01 0.09 0.30 -0.04 3.68 4.04 1uj4A1 PRO 72 HD3 0.01 0.28 0.26 -0.04 3.65 4.15 1uj4A1 LEU 73 H 0.01 0.10 0.23 -0.55 8.37 8.16 1uj4A1 LEU 73 HA 0.01 0.21 1.06 -0.75 4.35 4.88 1uj4A1 LEU 73 HB2 0.00 -0.08 0.07 -0.04 1.64 1.59 1uj4A1 LEU 73 HB3 0.01 0.08 0.12 -0.04 1.64 1.80 1uj4A1 LEU 73 HG 0.01 0.15 -0.08 -0.04 1.64 1.68 1uj4A1 LEU 73 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1uj4A1 LEU 73 HD23 0.01 -0.02 -0.27 -0.04 0.89 0.57 1uj4A1 VAL 74 H 0.01 0.64 0.32 -0.55 8.24 8.66 1uj4A1 VAL 74 HA 0.00 0.09 0.79 -0.75 4.13 4.25 1uj4A1 VAL 74 HB 0.00 -0.02 0.08 -0.04 2.12 2.15 1uj4A1 VAL 74 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 1uj4A1 VAL 74 HG23 0.01 0.03 -0.22 -0.04 0.95 0.72 1uj4A1 ASP 75 H 0.00 0.08 0.10 -0.55 8.40 8.03 1uj4A1 ASP 75 HA 0.00 0.05 0.54 -0.75 4.63 4.47 1uj4A1 ASP 75 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1uj4A1 ASP 75 HB3 0.00 0.05 0.02 -0.04 2.70 2.74 1uj4A1 LEU 76 H 0.00 0.04 0.09 -0.55 8.37 7.95 1uj4A1 LEU 76 HA -0.00 0.12 0.33 -0.75 4.35 4.05 1uj4A1 LEU 76 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.59 1uj4A1 LEU 76 HB3 -0.00 -0.07 0.08 -0.04 1.64 1.60 1uj4A1 LEU 76 HG -0.01 0.22 -0.22 -0.04 1.64 1.59 1uj4A1 LEU 76 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1uj4A1 LEU 76 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1uj4A1 PRO 77 HA 0.00 0.08 0.49 -0.51 4.44 4.50 1uj4A1 PRO 77 HB2 0.00 0.05 0.07 -0.04 2.28 2.35 1uj4A1 PRO 77 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 1uj4A1 PRO 77 HG2 0.00 0.09 0.08 -0.04 2.03 2.16 1uj4A1 PRO 77 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1uj4A1 PRO 77 HD2 0.00 0.17 0.06 -0.04 3.68 3.88 1uj4A1 PRO 77 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 1uj4A1 PRO 78 HA -0.00 0.09 0.41 -0.51 4.44 4.43 1uj4A1 PRO 78 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 1uj4A1 PRO 78 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 1uj4A1 PRO 78 HG2 0.00 0.01 0.09 -0.04 2.03 2.08 1uj4A1 PRO 78 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 1uj4A1 PRO 78 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1uj4A1 PRO 78 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 1uj4A1 GLU 79 H 0.00 0.05 -0.22 -0.55 8.60 7.89 1uj4A1 GLU 79 HA 0.00 0.07 0.43 -0.75 4.29 4.04 1uj4A1 GLU 79 HB2 0.00 0.02 0.05 -0.04 2.09 2.13 1uj4A1 GLU 79 HB3 0.00 -0.09 0.04 -0.04 1.99 1.91 1uj4A1 GLU 79 HG2 0.00 0.23 -0.19 -0.04 2.34 2.35 1uj4A1 GLU 79 HG3 0.01 0.00 -0.10 -0.04 2.34 2.21 1uj4A1 GLY 80 H -0.00 0.24 -0.56 -0.55 8.43 7.56 1uj4A1 GLY 80 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.71 1uj4A1 GLY 80 HA3 -0.00 0.38 0.79 -0.51 4.01 4.67 1uj4A1 VAL 81 H -0.00 0.50 0.21 -0.55 8.24 8.39 1uj4A1 VAL 81 HA 0.01 0.19 0.95 -0.75 4.13 4.52 1uj4A1 VAL 81 HB 0.01 0.16 -0.03 -0.04 2.12 2.21 1uj4A1 VAL 81 HG13 -0.00 -0.02 -0.26 -0.04 0.97 0.65 1uj4A1 VAL 81 HG23 -0.00 -0.03 -0.28 -0.04 0.95 0.61 1uj4A1 ASP 82 H 0.02 0.57 0.34 -0.55 8.40 8.78 1uj4A1 ASP 82 HA 0.03 0.03 0.64 -0.75 4.63 4.58 1uj4A1 ASP 82 HB2 0.03 0.17 0.16 -0.04 2.71 3.02 1uj4A1 ASP 82 HB3 0.03 -0.08 0.04 -0.04 2.70 2.65 1uj4A1 LEU 83 H 0.03 0.44 0.28 -0.55 8.37 8.58 1uj4A1 LEU 83 HA 0.06 0.31 0.87 -0.75 4.35 4.84 1uj4A1 LEU 83 HB2 0.06 0.09 -0.16 -0.04 1.64 1.60 1uj4A1 LEU 83 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 1uj4A1 LEU 83 HG 0.06 -0.08 -0.35 -0.04 1.64 1.24 1uj4A1 LEU 83 HD13 0.05 0.03 -0.06 -0.04 0.93 0.90 1uj4A1 LEU 83 HD23 0.08 0.02 -0.23 -0.04 0.89 0.73 1uj4A1 ALA 84 H 0.11 0.63 0.39 -0.55 8.40 8.98 1uj4A1 ALA 84 HA 0.05 0.13 1.01 -0.75 4.34 4.78 1uj4A1 ALA 84 HB3 -0.03 0.00 -0.00 -0.04 1.41 1.34 1uj4A1 ILE 85 H 0.08 0.63 0.29 -0.55 8.25 8.69 1uj4A1 ILE 85 HA 0.13 0.41 1.08 -0.75 4.18 5.04 1uj4A1 ILE 85 HB 0.06 -0.06 0.11 -0.04 1.89 1.97 1uj4A1 ILE 85 HG12 0.04 0.07 -0.13 -0.04 1.49 1.43 1uj4A1 ILE 85 HG13 0.06 -0.06 -0.41 -0.04 1.21 0.77 1uj4A1 ILE 85 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1uj4A1 ILE 85 HD13 0.06 0.01 -0.21 -0.04 0.88 0.69 1uj4A1 ASP 86 H 0.14 0.67 0.38 -0.55 8.40 9.04 1uj4A1 ASP 86 HA 0.08 -0.10 0.65 -0.75 4.63 4.50 1uj4A1 ASP 86 HB2 0.12 0.09 -0.41 -0.04 2.71 2.48 1uj4A1 ASP 86 HB3 0.29 0.15 -0.09 -0.04 2.70 3.01 1uj4A1 GLY 87 H 0.03 0.02 0.18 -0.55 8.43 8.12 1uj4A1 GLY 87 HA2 0.00 0.41 0.89 -0.51 4.01 4.80 1uj4A1 GLY 87 HA3 0.01 -0.14 0.46 -0.51 4.01 3.83 1uj4A1 ALA 88 H -0.03 0.29 0.25 -0.55 8.40 8.37 1uj4A1 ALA 88 HA -0.11 0.05 0.62 -0.75 4.34 4.15 1uj4A1 ALA 88 HB3 -0.08 0.07 -0.12 -0.04 1.41 1.23 1uj4A1 ASP 89 H -0.07 0.64 0.49 -0.55 8.40 8.91 1uj4A1 ASP 89 HA -0.03 0.04 0.74 -0.75 4.63 4.63 1uj4A1 ASP 89 HB2 -0.02 0.13 0.02 -0.04 2.71 2.80 1uj4A1 ASP 89 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 1uj4A1 GLU 90 H -0.04 0.27 0.25 -0.55 8.60 8.54 1uj4A1 GLU 90 HA -0.03 0.36 0.76 -0.75 4.29 4.64 1uj4A1 GLU 90 HB2 -0.01 -0.12 0.07 -0.04 2.09 1.99 1uj4A1 GLU 90 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.89 1uj4A1 GLU 90 HG2 -0.01 0.17 0.04 -0.04 2.34 2.50 1uj4A1 GLU 90 HG3 -0.01 0.02 -0.48 -0.04 2.34 1.83 1uj4A1 ILE 91 H -0.03 0.76 0.18 -0.55 8.25 8.60 1uj4A1 ILE 91 HA -0.04 0.28 0.92 -0.75 4.18 4.60 1uj4A1 ILE 91 HB -0.04 -0.07 -0.12 -0.04 1.89 1.63 1uj4A1 ILE 91 HG12 -0.07 0.09 -0.29 -0.04 1.49 1.18 1uj4A1 ILE 91 HG13 -0.05 -0.10 -0.53 -0.04 1.21 0.49 1uj4A1 ILE 91 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.63 1uj4A1 ILE 91 HD13 -0.05 -0.02 -0.30 -0.04 0.88 0.46 1uj4A1 ALA 92 H -0.02 0.63 0.15 -0.55 8.40 8.62 1uj4A1 ALA 92 HA -0.02 0.41 0.93 -0.75 4.34 4.91 1uj4A1 ALA 92 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.26 1uj4A1 PRO 93 HA -0.02 0.01 0.48 -0.51 4.44 4.40 1uj4A1 PRO 93 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 1uj4A1 PRO 93 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1uj4A1 PRO 93 HG2 -0.01 0.06 0.16 -0.04 2.03 2.20 1uj4A1 PRO 93 HG3 -0.02 0.00 0.12 -0.04 2.03 2.10 1uj4A1 PRO 93 HD2 -0.01 0.17 0.21 -0.04 3.68 4.01 1uj4A1 PRO 93 HD3 -0.01 0.34 0.31 -0.04 3.65 4.24 1uj4A1 GLY 94 H -0.02 0.23 0.23 -0.55 8.43 8.33 1uj4A1 GLY 94 HA2 -0.01 0.26 0.40 -0.51 4.01 4.15 1uj4A1 GLY 94 HA3 -0.01 0.06 0.66 -0.51 4.01 4.21 1uj4A1 LEU 95 H -0.02 0.19 -0.18 -0.55 8.37 7.81 1uj4A1 LEU 95 HA -0.04 0.05 0.21 -0.75 4.35 3.82 1uj4A1 LEU 95 HB2 -0.04 0.27 -0.06 -0.04 1.64 1.77 1uj4A1 LEU 95 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 1uj4A1 LEU 95 HG -0.04 -0.07 -0.70 -0.04 1.64 0.78 1uj4A1 LEU 95 HD13 -0.09 0.07 -0.43 -0.04 0.93 0.44 1uj4A1 LEU 95 HD23 -0.06 -0.02 -0.24 -0.04 0.89 0.53 1uj4A1 ALA 96 H -0.01 0.18 -0.32 -0.55 8.40 7.70 1uj4A1 ALA 96 HA 0.03 0.14 0.66 -0.75 4.34 4.42 1uj4A1 ALA 96 HB3 0.01 -0.04 0.02 -0.04 1.41 1.36 1uj4A1 LEU 97 H 0.08 0.59 0.32 -0.55 8.37 8.82 1uj4A1 LEU 97 HA -0.01 0.29 1.12 -0.75 4.35 5.00 1uj4A1 LEU 97 HB2 -0.03 -0.11 -0.01 -0.04 1.64 1.45 1uj4A1 LEU 97 HB3 -0.07 -0.04 0.14 -0.04 1.64 1.63 1uj4A1 LEU 97 HG 0.03 0.28 -0.13 -0.04 1.64 1.78 1uj4A1 LEU 97 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 1uj4A1 LEU 97 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.52 1uj4A1 ILE 98 H -0.03 0.41 0.37 -0.55 8.25 8.44 1uj4A1 ILE 98 HA 0.06 0.33 0.95 -0.75 4.18 4.76 1uj4A1 ILE 98 HB 0.00 -0.11 0.16 -0.04 1.89 1.90 1uj4A1 ILE 98 HG12 0.05 0.06 -0.01 -0.04 1.49 1.55 1uj4A1 ILE 98 HG13 0.03 -0.04 -0.22 -0.04 1.21 0.93 1uj4A1 ILE 98 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 1uj4A1 ILE 98 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1uj4A1 LYS 99 H 0.00 0.74 0.42 -0.55 8.42 9.03 1uj4A1 LYS 99 HA -0.11 -0.02 0.89 -0.75 4.32 4.33 1uj4A1 LYS 99 HB2 -0.73 0.12 0.02 -0.04 1.87 1.23 1uj4A1 LYS 99 HB3 -0.29 -0.13 0.09 -0.04 1.79 1.42 1uj4A1 LYS 99 HG2 -0.25 -0.07 0.13 -0.04 1.46 1.23 1uj4A1 LYS 99 HG3 -0.41 -0.03 -0.38 -0.04 1.46 0.59 1uj4A1 LYS 99 HD2 -0.32 0.16 -0.02 -0.04 1.69 1.47 1uj4A1 LYS 99 HD3 -1.93 0.04 -0.10 -0.04 1.68 -0.35 1uj4A1 LYS 99 HE2 -0.23 0.05 -0.09 -0.04 2.99 2.68 1uj4A1 LYS 99 HE3 -0.53 -0.10 -0.07 -0.04 2.99 2.25 1uj4A1 GLY 100 H -0.04 0.14 0.09 -0.55 8.43 8.08 1uj4A1 GLY 100 HA2 0.05 -0.19 0.15 -0.51 4.01 3.51 1uj4A1 GLY 100 HA3 0.06 0.32 0.86 -0.51 4.01 4.75 1uj4A1 GLY 102 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 1uj4A1 GLY 102 HA3 -0.01 -0.10 0.17 -0.51 4.01 3.56 1uj4A1 GLY 103 H 0.02 0.58 -1.31 -0.55 8.43 7.17 1uj4A1 GLY 103 HA2 0.12 0.08 0.33 -0.51 4.01 4.02 1uj4A1 GLY 103 HA3 0.16 0.16 0.58 -0.51 4.01 4.40 1uj4A1 ALA 104 H 0.07 0.11 -0.32 -0.55 8.40 7.71 1uj4A1 ALA 104 HA 0.10 0.18 0.96 -0.75 4.34 4.82 1uj4A1 ALA 104 HB3 0.06 0.07 0.03 -0.04 1.41 1.53 1uj4A1 LEU 105 H 0.11 0.16 -0.26 -0.55 8.37 7.84 1uj4A1 LEU 105 HA 0.20 0.07 0.25 -0.75 4.35 4.12 1uj4A1 LEU 105 HB2 0.31 0.17 -0.17 -0.04 1.64 1.92 1uj4A1 LEU 105 HB3 0.15 -0.07 -0.14 -0.04 1.64 1.54 1uj4A1 LEU 105 HG 0.12 -0.13 -0.14 -0.04 1.64 1.46 1uj4A1 LEU 105 HD13 0.12 0.08 -0.47 -0.04 0.93 0.61 1uj4A1 LEU 105 HD23 0.12 0.01 -0.26 -0.04 0.89 0.72 1uj4A1 LEU 106 H 0.11 0.05 -0.29 -0.55 8.37 7.70 1uj4A1 LEU 106 HA 0.06 0.18 0.32 -0.75 4.35 4.16 1uj4A1 LEU 106 HB2 0.10 0.00 -0.00 -0.04 1.64 1.70 1uj4A1 LEU 106 HB3 0.10 -0.12 0.05 -0.04 1.64 1.63 1uj4A1 LEU 106 HG 0.06 0.02 -0.27 -0.04 1.64 1.41 1uj4A1 LEU 106 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1uj4A1 LEU 106 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.92 1uj4A1 ARG 107 H 0.07 0.06 -0.06 -0.55 8.46 7.97 1uj4A1 ARG 107 HA 0.03 0.11 0.42 -0.75 4.34 4.14 1uj4A1 ARG 107 HB2 0.04 0.26 0.12 -0.04 1.90 2.28 1uj4A1 ARG 107 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1uj4A1 ARG 107 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 1uj4A1 ARG 107 HG3 0.04 -0.15 0.02 -0.04 1.67 1.54 1uj4A1 ARG 107 HD2 0.03 -0.10 -0.15 -0.04 3.22 2.95 1uj4A1 ARG 107 HD3 0.02 0.12 -0.12 -0.04 3.22 3.20 1uj4A1 GLU 108 H 0.09 0.34 -0.26 -0.55 8.60 8.22 1uj4A1 GLU 108 HA 0.03 0.01 0.36 -0.75 4.29 3.94 1uj4A1 GLU 108 HB2 0.21 0.05 0.08 -0.04 2.09 2.38 1uj4A1 GLU 108 HB3 0.12 0.01 -0.07 -0.04 1.99 2.02 1uj4A1 GLU 108 HG2 0.04 -0.08 0.02 -0.04 2.34 2.27 1uj4A1 GLU 108 HG3 0.06 0.18 0.08 -0.04 2.34 2.62 1uj4A1 LYS 109 H 0.13 0.54 -0.18 -0.55 8.42 8.36 1uj4A1 LYS 109 HA -0.06 0.04 0.35 -0.75 4.32 3.89 1uj4A1 LYS 109 HB2 -0.42 0.01 0.08 -0.04 1.87 1.50 1uj4A1 LYS 109 HB3 -0.14 0.05 0.10 -0.04 1.79 1.76 1uj4A1 LYS 109 HG2 -0.26 0.01 -0.15 -0.04 1.46 1.02 1uj4A1 LYS 109 HG3 -0.69 -0.01 -0.00 -0.04 1.46 0.72 1uj4A1 LYS 109 HD2 -0.23 -0.04 -0.01 -0.04 1.69 1.38 1uj4A1 LYS 109 HD3 -0.35 0.02 -0.00 -0.04 1.68 1.30 1uj4A1 LYS 109 HE2 -1.49 -0.04 -0.07 -0.04 2.99 1.35 1uj4A1 LYS 109 HE3 -0.69 -0.02 -0.03 -0.04 2.99 2.21 1uj4A1 ILE 110 H -0.02 0.46 -0.15 -0.55 8.25 8.00 1uj4A1 ILE 110 HA -0.05 0.05 0.33 -0.75 4.18 3.76 1uj4A1 ILE 110 HB -0.00 0.01 0.13 -0.04 1.89 1.99 1uj4A1 ILE 110 HG12 -0.01 0.01 0.00 -0.04 1.49 1.45 1uj4A1 ILE 110 HG13 -0.01 0.18 0.07 -0.04 1.21 1.40 1uj4A1 ILE 110 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1uj4A1 ILE 110 HD13 0.02 -0.05 -0.10 -0.04 0.88 0.71 1uj4A1 VAL 111 H -0.03 0.49 -0.22 -0.55 8.24 7.93 1uj4A1 VAL 111 HA -0.04 0.08 0.39 -0.75 4.13 3.81 1uj4A1 VAL 111 HB -0.04 0.03 0.06 -0.04 2.12 2.13 1uj4A1 VAL 111 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1uj4A1 VAL 111 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 1uj4A1 GLU 112 H -0.13 0.64 -0.06 -0.55 8.60 8.50 1uj4A1 GLU 112 HA -0.28 0.01 0.35 -0.75 4.29 3.62 1uj4A1 GLU 112 HB2 -0.29 0.10 0.04 -0.04 2.09 1.89 1uj4A1 GLU 112 HB3 -1.17 0.01 -0.05 -0.04 1.99 0.73 1uj4A1 GLU 112 HG2 -1.21 -0.03 -0.12 -0.04 2.34 0.94 1uj4A1 GLU 112 HG3 -0.32 -0.09 -0.10 -0.04 2.34 1.78 1uj4A1 ARG 113 H -0.12 0.53 -0.35 -0.55 8.46 7.98 1uj4A1 ARG 113 HA -0.07 0.04 0.40 -0.75 4.34 3.96 1uj4A1 ARG 113 HB2 -0.12 -0.07 0.07 -0.04 1.90 1.74 1uj4A1 ARG 113 HB3 -0.08 0.12 0.07 -0.04 1.80 1.88 1uj4A1 ARG 113 HG2 -0.06 -0.09 -0.04 -0.04 1.67 1.45 1uj4A1 ARG 113 HG3 -0.04 0.02 -0.25 -0.04 1.67 1.37 1uj4A1 ARG 113 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.13 1uj4A1 ARG 113 HD3 -0.04 0.08 0.16 -0.04 3.22 3.37 1uj4A1 VAL 114 H -0.06 0.28 -0.50 -0.55 8.24 7.41 1uj4A1 VAL 114 HA -0.01 0.23 0.88 -0.75 4.13 4.48 1uj4A1 VAL 114 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1uj4A1 VAL 114 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1uj4A1 VAL 114 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1uj4A1 ALA 115 H -0.03 0.37 -0.43 -0.55 8.40 7.77 1uj4A1 ALA 115 HA 0.01 0.21 0.73 -0.75 4.34 4.53 1uj4A1 ALA 115 HB3 0.00 0.01 -0.15 -0.04 1.41 1.23 1uj4A1 LYS 116 H 0.03 0.52 0.19 -0.55 8.42 8.60 1uj4A1 LYS 116 HA 0.03 0.01 0.37 -0.75 4.32 3.98 1uj4A1 LYS 116 HB2 0.04 0.24 0.25 -0.04 1.87 2.36 1uj4A1 LYS 116 HB3 0.03 -0.11 0.10 -0.04 1.79 1.78 1uj4A1 LYS 116 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1uj4A1 LYS 116 HG3 0.02 0.24 0.17 -0.04 1.46 1.85 1uj4A1 LYS 116 HD2 0.02 -0.08 0.04 -0.04 1.69 1.63 1uj4A1 LYS 116 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1uj4A1 LYS 116 HE2 0.03 -0.07 0.15 -0.04 2.99 3.06 1uj4A1 LYS 116 HE3 0.03 0.13 0.15 -0.04 2.99 3.25 1uj4A1 GLU 117 H 0.06 0.26 -0.19 -0.55 8.60 8.19 1uj4A1 GLU 117 HA 0.07 0.12 0.82 -0.75 4.29 4.55 1uj4A1 GLU 117 HB2 0.06 0.04 -0.05 -0.04 2.09 2.10 1uj4A1 GLU 117 HB3 0.06 -0.06 0.17 -0.04 1.99 2.12 1uj4A1 GLU 117 HG2 0.06 -0.00 -0.05 -0.04 2.34 2.31 1uj4A1 GLU 117 HG3 0.00 -0.07 -0.13 -0.04 2.34 2.10 1uj4A1 PHE 118 H 0.14 0.18 0.12 -0.55 8.34 8.22 1uj4A1 PHE 118 HA -0.00 0.16 1.04 -0.75 4.62 5.06 1uj4A1 PHE 118 HB2 0.02 0.17 -0.00 -0.04 3.15 3.29 1uj4A1 PHE 118 HB3 0.01 -0.05 0.22 -0.04 3.06 3.20 1uj4A1 PHE 118 HD2 0.03 0.20 -0.05 -0.04 7.28 7.42 1uj4A1 PHE 118 HE2 0.09 -0.05 -0.19 -0.04 7.38 7.19 1uj4A1 PHE 118 HZ -0.04 -0.06 -0.15 -0.04 7.32 7.03 1uj4A1 ILE 119 H 0.16 0.69 0.31 -0.55 8.25 8.86 1uj4A1 ILE 119 HA -0.24 0.31 1.05 -0.75 4.18 4.55 1uj4A1 ILE 119 HB -0.08 -0.03 0.14 -0.04 1.89 1.88 1uj4A1 ILE 119 HG12 -0.28 0.02 -0.16 -0.04 1.49 1.03 1uj4A1 ILE 119 HG13 -0.10 -0.04 -0.21 -0.04 1.21 0.81 1uj4A1 ILE 119 HG23 -0.21 -0.02 -0.24 -0.04 0.93 0.43 1uj4A1 ILE 119 HD13 -0.52 0.01 -0.07 -0.04 0.88 0.25 1uj4A1 VAL 120 H -0.32 0.59 0.46 -0.55 8.24 8.42 1uj4A1 VAL 120 HA -0.15 0.29 0.82 -0.75 4.13 4.34 1uj4A1 VAL 120 HB -0.22 -0.06 0.09 -0.04 2.12 1.89 1uj4A1 VAL 120 HG13 -0.10 -0.02 -0.29 -0.04 0.97 0.52 1uj4A1 VAL 120 HG23 -0.52 0.03 -0.09 -0.04 0.95 0.33 1uj4A1 ILE 121 H -0.02 0.55 0.35 -0.55 8.25 8.57 1uj4A1 ILE 121 HA -0.02 0.34 0.97 -0.75 4.18 4.71 1uj4A1 ILE 121 HB 0.04 -0.06 -0.21 -0.04 1.89 1.61 1uj4A1 ILE 121 HG12 0.03 0.19 -0.12 -0.04 1.49 1.56 1uj4A1 ILE 121 HG13 0.04 -0.17 -0.24 -0.04 1.21 0.80 1uj4A1 ILE 121 HG23 0.00 0.04 -0.23 -0.04 0.93 0.70 1uj4A1 ILE 121 HD13 0.07 -0.01 -0.22 -0.04 0.88 0.68 1uj4A1 ALA 122 H 0.01 0.59 0.33 -0.55 8.40 8.78 1uj4A1 ALA 122 HA 0.04 -0.06 0.50 -0.75 4.34 4.06 1uj4A1 ALA 122 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.35 1uj4A1 ASP 123 H 0.05 0.09 0.19 -0.55 8.40 8.18 1uj4A1 ASP 123 HA 0.10 0.24 0.75 -0.75 4.63 4.97 1uj4A1 ASP 123 HB2 0.31 0.05 0.21 -0.04 2.71 3.23 1uj4A1 ASP 123 HB3 0.17 -0.02 0.08 -0.04 2.70 2.89 1uj4A1 HIS 124 H 0.16 0.59 0.29 -0.55 8.41 8.90 1uj4A1 HIS 124 HA -0.06 0.08 0.23 -0.75 4.63 4.14 1uj4A1 HIS 124 HB2 -0.07 0.05 0.03 -0.04 3.26 3.24 1uj4A1 HIS 124 HB3 -0.16 0.04 -0.07 -0.04 3.20 2.96 1uj4A1 HIS 124 HD2 -0.17 -0.02 0.22 -0.04 6.97 6.96 1uj4A1 HIS 124 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 1uj4A1 THR 125 H -0.36 0.01 -0.33 -0.55 8.28 7.05 1uj4A1 THR 125 HA -0.33 0.14 0.40 -0.75 4.39 3.84 1uj4A1 THR 125 HB -0.14 0.07 0.13 -0.04 4.32 4.33 1uj4A1 THR 125 HG23 -0.34 -0.02 0.04 -0.04 1.22 0.86 1uj4A1 LYS 126 H -0.07 0.32 -0.46 -0.55 8.42 7.65 1uj4A1 LYS 126 HA -0.04 0.18 0.52 -0.75 4.32 4.22 1uj4A1 LYS 126 HB2 -0.03 0.13 -0.01 -0.04 1.87 1.92 1uj4A1 LYS 126 HB3 -0.04 -0.07 -0.21 -0.04 1.79 1.43 1uj4A1 LYS 126 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1uj4A1 LYS 126 HG3 -0.03 0.13 -0.19 -0.04 1.46 1.33 1uj4A1 LYS 126 HD2 -0.03 -0.00 -0.23 -0.04 1.69 1.39 1uj4A1 LYS 126 HD3 -0.01 -0.14 0.04 -0.04 1.68 1.53 1uj4A1 LYS 126 HE2 -0.01 0.12 0.11 -0.04 2.99 3.16 1uj4A1 LYS 126 HE3 -0.00 -0.10 0.03 -0.04 2.99 2.87 1uj4A1 LYS 127 H -0.05 0.34 -0.22 -0.55 8.42 7.94 1uj4A1 LYS 127 HA -0.03 0.22 0.58 -0.75 4.32 4.34 1uj4A1 LYS 127 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1uj4A1 LYS 127 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.71 1uj4A1 LYS 127 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 1uj4A1 LYS 127 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 1uj4A1 LYS 127 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 1uj4A1 LYS 127 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1uj4A1 LYS 127 HE2 0.04 -0.05 0.00 -0.04 2.99 2.93 1uj4A1 LYS 127 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1uj4A1 VAL 128 H -0.02 0.69 0.32 -0.55 8.24 8.67 1uj4A1 VAL 128 HA -0.02 0.18 0.76 -0.75 4.13 4.30 1uj4A1 VAL 128 HB -0.01 0.01 -0.00 -0.04 2.12 2.08 1uj4A1 VAL 128 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.71 1uj4A1 VAL 128 HG23 -0.01 -0.04 -0.42 -0.04 0.95 0.43 1uj4A1 PRO 129 HA -0.01 0.08 0.54 -0.51 4.44 4.55 1uj4A1 PRO 129 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 1uj4A1 PRO 129 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 1uj4A1 PRO 129 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 1uj4A1 PRO 129 HG3 -0.01 0.03 0.03 -0.04 2.03 2.05 1uj4A1 PRO 129 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 1uj4A1 PRO 129 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1uj4A1 VAL 130 H -0.00 0.20 -0.15 -0.55 8.24 7.74 1uj4A1 VAL 130 HA -0.00 0.12 0.59 -0.75 4.13 4.09 1uj4A1 VAL 130 HB 0.00 0.08 -0.17 -0.04 2.12 1.99 1uj4A1 VAL 130 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 1uj4A1 VAL 130 HG23 0.00 0.05 -0.09 -0.04 0.95 0.87 1uj4A1 LEU 131 H 0.00 0.17 0.06 -0.55 8.37 8.05 1uj4A1 LEU 131 HA 0.01 -0.02 0.34 -0.75 4.35 3.92 1uj4A1 LEU 131 HB2 0.01 0.03 0.03 -0.04 1.64 1.66 1uj4A1 LEU 131 HB3 0.02 0.01 -0.06 -0.04 1.64 1.56 1uj4A1 LEU 131 HG 0.00 0.01 -0.08 -0.04 1.64 1.54 1uj4A1 LEU 131 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.63 1uj4A1 LEU 131 HD23 0.00 0.04 -0.29 -0.04 0.89 0.60 1uj4A1 GLY 132 H 0.02 0.00 0.14 -0.55 8.43 8.05 1uj4A1 GLY 132 HA2 0.05 0.12 0.22 -0.51 4.01 3.89 1uj4A1 GLY 132 HA3 0.04 0.26 0.78 -0.51 4.01 4.59 1uj4A1 ARG 133 H 0.01 -0.00 0.08 -0.55 8.46 8.00 1uj4A1 ARG 133 HA 0.01 0.07 0.39 -0.75 4.34 4.06 1uj4A1 ARG 133 HB2 0.00 0.03 0.10 -0.04 1.90 2.00 1uj4A1 ARG 133 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 1uj4A1 ARG 133 HG2 -0.00 -0.01 -0.13 -0.04 1.67 1.49 1uj4A1 ARG 133 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 1uj4A1 ARG 133 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1uj4A1 ARG 133 HD3 -0.01 0.02 0.03 -0.04 3.22 3.21 1uj4A1 GLY 134 H 0.02 -0.08 -0.21 -0.55 8.43 7.61 1uj4A1 GLY 134 HA2 0.01 0.22 0.78 -0.51 4.01 4.52 1uj4A1 GLY 134 HA3 0.01 -0.00 0.25 -0.51 4.01 3.75 1uj4A1 PRO 135 HA 0.07 0.22 0.49 -0.51 4.44 4.72 1uj4A1 PRO 135 HB2 0.03 -0.10 -0.32 -0.04 2.28 1.85 1uj4A1 PRO 135 HB3 0.01 0.07 -0.27 -0.04 2.02 1.79 1uj4A1 PRO 135 HG2 0.02 -0.02 -0.14 -0.04 2.03 1.85 1uj4A1 PRO 135 HG3 0.01 0.04 -0.07 -0.04 2.03 1.97 1uj4A1 PRO 135 HD2 0.01 0.05 0.12 -0.04 3.68 3.82 1uj4A1 PRO 135 HD3 0.01 0.16 0.09 -0.04 3.65 3.86 1uj4A1 VAL 136 H 0.15 0.75 0.29 -0.55 8.24 8.88 1uj4A1 VAL 136 HA 0.09 0.16 0.90 -0.75 4.13 4.51 1uj4A1 VAL 136 HB 0.27 0.05 0.21 -0.04 2.12 2.60 1uj4A1 VAL 136 HG13 0.09 0.00 -0.10 -0.04 0.97 0.93 1uj4A1 VAL 136 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95 1uj4A1 PRO 137 HA 0.06 0.17 0.61 -0.51 4.44 4.77 1uj4A1 PRO 137 HB2 0.08 -0.03 0.17 -0.04 2.28 2.45 1uj4A1 PRO 137 HB3 0.05 0.05 0.07 -0.04 2.02 2.14 1uj4A1 PRO 137 HG2 0.03 -0.14 -0.03 -0.04 2.03 1.85 1uj4A1 PRO 137 HG3 0.03 0.05 -0.08 -0.04 2.03 1.99 1uj4A1 PRO 137 HD2 0.07 0.13 0.29 -0.04 3.68 4.14 1uj4A1 PRO 137 HD3 0.05 0.39 0.09 -0.04 3.65 4.13 1uj4A1 VAL 138 H 0.06 0.45 0.36 -0.55 8.24 8.56 1uj4A1 VAL 138 HA 0.07 0.14 1.05 -0.75 4.13 4.64 1uj4A1 VAL 138 HB 0.05 -0.06 0.13 -0.04 2.12 2.20 1uj4A1 VAL 138 HG13 0.04 0.04 -0.11 -0.04 0.97 0.89 1uj4A1 VAL 138 HG23 0.12 0.04 -0.17 -0.04 0.95 0.90 1uj4A1 GLU 139 H 0.05 0.48 0.24 -0.55 8.60 8.81 1uj4A1 GLU 139 HA 0.04 0.26 0.89 -0.75 4.29 4.73 1uj4A1 GLU 139 HB2 0.07 -0.10 0.03 -0.04 2.09 2.05 1uj4A1 GLU 139 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1uj4A1 GLU 139 HG2 0.09 0.04 -0.10 -0.04 2.34 2.33 1uj4A1 GLU 139 HG3 0.12 0.21 0.01 -0.04 2.34 2.64 1uj4A1 ILE 140 H -0.00 0.76 0.32 -0.55 8.25 8.78 1uj4A1 ILE 140 HA -0.04 0.32 1.13 -0.75 4.18 4.83 1uj4A1 ILE 140 HB -0.05 -0.12 -0.10 -0.04 1.89 1.57 1uj4A1 ILE 140 HG12 -0.00 0.08 -0.29 -0.04 1.49 1.24 1uj4A1 ILE 140 HG13 -0.01 -0.02 -0.58 -0.04 1.21 0.56 1uj4A1 ILE 140 HG23 0.02 0.06 -0.18 -0.04 0.93 0.79 1uj4A1 ILE 140 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 1uj4A1 VAL 141 H -0.01 0.78 0.33 -0.55 8.24 8.78 1uj4A1 VAL 141 HA 0.08 0.06 0.54 -0.75 4.13 4.05 1uj4A1 VAL 141 HB 0.07 0.00 0.18 -0.04 2.12 2.33 1uj4A1 VAL 141 HG13 0.17 -0.04 -0.06 -0.04 0.97 1.00 1uj4A1 VAL 141 HG23 -0.03 0.05 0.02 -0.04 0.95 0.95 1uj4A1 PRO 142 HA 0.05 0.02 0.43 -0.51 4.44 4.43 1uj4A1 PRO 142 HB2 0.23 -0.05 0.16 -0.04 2.28 2.58 1uj4A1 PRO 142 HB3 0.25 0.01 0.10 -0.04 2.02 2.33 1uj4A1 PRO 142 HG2 0.30 0.21 0.22 -0.04 2.03 2.72 1uj4A1 PRO 142 HG3 0.22 -0.03 0.17 -0.04 2.03 2.34 1uj4A1 PRO 142 HD2 0.24 0.07 0.29 -0.04 3.68 4.23 1uj4A1 PRO 142 HD3 0.29 0.15 0.44 -0.04 3.65 4.48 1uj4A1 PHE 143 H 0.30 0.13 -0.05 -0.55 8.34 8.16 1uj4A1 PHE 143 HA 0.13 -0.03 0.43 -0.75 4.62 4.39 1uj4A1 PHE 143 HB2 0.07 0.02 0.11 -0.04 3.15 3.31 1uj4A1 PHE 143 HB3 0.06 0.04 0.05 -0.04 3.06 3.18 1uj4A1 PHE 143 HD2 0.04 0.02 -0.09 -0.04 7.28 7.21 1uj4A1 PHE 143 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1uj4A1 PHE 143 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1uj4A1 GLY 144 H -0.67 0.10 0.23 -0.55 8.43 7.54 1uj4A1 GLY 144 HA2 -0.47 -0.03 0.38 -0.51 4.01 3.38 1uj4A1 GLY 144 HA3 -0.39 0.11 0.42 -0.51 4.01 3.64 1uj4A1 TYR 145 H 0.09 0.44 -0.17 -0.55 8.29 8.10 1uj4A1 TYR 145 HA -0.07 0.10 0.28 -0.75 4.56 4.11 1uj4A1 TYR 145 HB2 -0.14 -0.06 0.02 -0.04 3.06 2.85 1uj4A1 TYR 145 HB3 -0.09 0.36 0.15 -0.04 2.98 3.36 1uj4A1 TYR 145 HD2 -0.09 0.11 -0.05 -0.04 7.15 7.07 1uj4A1 TYR 145 HE2 0.06 0.01 -0.02 -0.04 6.85 6.85 1uj4A1 ARG 146 H -0.81 0.08 -0.27 -0.55 8.46 6.91 1uj4A1 ARG 146 HA -0.32 0.09 0.38 -0.75 4.34 3.74 1uj4A1 ARG 146 HB2 -0.34 -0.03 0.03 -0.04 1.90 1.53 1uj4A1 ARG 146 HB3 -0.23 0.05 0.00 -0.04 1.80 1.58 1uj4A1 ARG 146 HG2 -0.52 0.05 0.02 -0.04 1.67 1.18 1uj4A1 ARG 146 HG3 -1.13 -0.05 0.04 -0.04 1.67 0.49 1uj4A1 ARG 146 HD2 -0.24 -0.02 0.01 -0.04 3.22 2.94 1uj4A1 ARG 146 HD3 -0.16 0.03 0.00 -0.04 3.22 3.04 1uj4A1 ALA 147 H -0.19 0.28 -0.15 -0.55 8.40 7.79 1uj4A1 ALA 147 HA -0.08 0.07 0.50 -0.75 4.34 4.08 1uj4A1 ALA 147 HB3 -0.08 0.04 0.10 -0.04 1.41 1.44 1uj4A1 THR 148 H -0.06 0.34 -0.17 -0.55 8.28 7.84 1uj4A1 THR 148 HA -0.01 0.03 0.40 -0.75 4.39 4.06 1uj4A1 THR 148 HB 0.02 0.13 0.10 -0.04 4.32 4.53 1uj4A1 THR 148 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 1uj4A1 LEU 149 H -0.02 0.67 -0.10 -0.55 8.37 8.38 1uj4A1 LEU 149 HA 0.00 0.01 0.35 -0.75 4.35 3.96 1uj4A1 LEU 149 HB2 -0.02 0.12 0.11 -0.04 1.64 1.80 1uj4A1 LEU 149 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1uj4A1 LEU 149 HG 0.10 0.17 -0.01 -0.04 1.64 1.85 1uj4A1 LEU 149 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 1uj4A1 LEU 149 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1uj4A1 LYS 150 H -0.04 0.33 -0.43 -0.55 8.42 7.73 1uj4A1 LYS 150 HA -0.02 0.03 0.48 -0.75 4.32 4.05 1uj4A1 LYS 150 HB2 -0.04 0.03 0.13 -0.04 1.87 1.95 1uj4A1 LYS 150 HB3 -0.03 0.17 0.18 -0.04 1.79 2.06 1uj4A1 LYS 150 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.37 1uj4A1 LYS 150 HG3 -0.02 0.01 -0.16 -0.04 1.46 1.25 1uj4A1 LYS 150 HD2 -0.02 -0.05 0.08 -0.04 1.69 1.66 1uj4A1 LYS 150 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 1uj4A1 LYS 150 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1uj4A1 LYS 150 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1uj4A1 ALA 151 H -0.01 0.48 -0.11 -0.55 8.40 8.21 1uj4A1 ALA 151 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1uj4A1 ALA 151 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1uj4A1 ILE 152 H 0.01 0.44 -0.29 -0.55 8.25 7.86 1uj4A1 ILE 152 HA 0.08 0.10 0.40 -0.75 4.18 4.01 1uj4A1 ILE 152 HB 0.00 0.09 0.07 -0.04 1.89 2.02 1uj4A1 ILE 152 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 1uj4A1 ILE 152 HG13 0.03 0.16 0.00 -0.04 1.21 1.35 1uj4A1 ILE 152 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 1uj4A1 ILE 152 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.69 1uj4A1 ALA 153 H -0.02 0.51 -0.17 -0.55 8.40 8.18 1uj4A1 ALA 153 HA -0.08 -0.15 0.48 -0.75 4.34 3.83 1uj4A1 ALA 153 HB3 -0.03 0.05 0.14 -0.04 1.41 1.52 1uj4A1 ASP 154 H -0.00 0.53 -0.26 -0.55 8.40 8.12 1uj4A1 ASP 154 HA 0.00 0.02 0.42 -0.75 4.63 4.31 1uj4A1 ASP 154 HB2 0.01 0.17 0.12 -0.04 2.71 2.97 1uj4A1 ASP 154 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 1uj4A1 LEU 155 H 0.05 0.29 -0.59 -0.55 8.37 7.57 1uj4A1 LEU 155 HA 0.09 0.09 0.63 -0.75 4.35 4.40 1uj4A1 LEU 155 HB2 0.26 0.11 0.07 -0.04 1.64 2.04 1uj4A1 LEU 155 HB3 0.24 -0.06 0.07 -0.04 1.64 1.85 1uj4A1 LEU 155 HG 0.07 0.21 0.02 -0.04 1.64 1.89 1uj4A1 LEU 155 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 1uj4A1 LEU 155 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1uj4A1 GLY 156 H 0.00 0.39 -0.41 -0.55 8.43 7.86 1uj4A1 GLY 156 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 1uj4A1 GLY 156 HA3 0.04 0.12 0.66 -0.51 4.01 4.32 1uj4A1 GLY 157 H -0.24 0.35 0.07 -0.55 8.43 8.06 1uj4A1 GLY 157 HA2 -2.04 0.13 0.18 -0.51 4.01 1.78 1uj4A1 GLY 157 HA3 -0.89 -0.01 0.09 -0.51 4.01 2.69 1uj4A1 GLU 158 H -0.21 0.06 -0.19 -0.55 8.60 7.72 1uj4A1 GLU 158 HA -0.10 -0.01 0.29 -0.75 4.29 3.71 1uj4A1 GLU 158 HB2 -0.15 0.14 -0.16 -0.04 2.09 1.88 1uj4A1 GLU 158 HB3 -0.08 -0.05 0.17 -0.04 1.99 1.99 1uj4A1 GLU 158 HG2 -0.07 -0.05 0.02 -0.04 2.34 2.19 1uj4A1 GLU 158 HG3 -0.12 0.06 -0.11 -0.04 2.34 2.13 1uj4A1 PRO 159 HA -0.06 0.19 0.32 -0.51 4.44 4.38 1uj4A1 PRO 159 HB2 -0.02 -0.05 -0.16 -0.04 2.28 2.01 1uj4A1 PRO 159 HB3 -0.04 0.02 -0.12 -0.04 2.02 1.84 1uj4A1 PRO 159 HG2 -0.03 -0.00 -0.00 -0.04 2.03 1.95 1uj4A1 PRO 159 HG3 -0.03 0.15 0.03 -0.04 2.03 2.14 1uj4A1 PRO 159 HD2 -0.08 0.03 0.05 -0.04 3.68 3.64 1uj4A1 PRO 159 HD3 -0.12 0.02 -0.38 -0.04 3.65 3.12 1uj4A1 GLU 160 H -0.02 0.30 0.12 -0.55 8.60 8.45 1uj4A1 GLU 160 HA -0.01 0.11 0.82 -0.75 4.29 4.46 1uj4A1 GLU 160 HB2 -0.02 -0.02 0.21 -0.04 2.09 2.22 1uj4A1 GLU 160 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1uj4A1 GLU 160 HG2 -0.02 0.05 -0.05 -0.04 2.34 2.29 1uj4A1 GLU 160 HG3 -0.03 0.19 -0.16 -0.04 2.34 2.30 1uj4A1 LEU 161 H -0.01 0.14 0.08 -0.55 8.37 8.04 1uj4A1 LEU 161 HA -0.08 0.07 0.60 -0.75 4.35 4.19 1uj4A1 LEU 161 HB2 -0.05 -0.04 0.13 -0.04 1.64 1.63 1uj4A1 LEU 161 HB3 -0.04 0.04 0.07 -0.04 1.64 1.67 1uj4A1 LEU 161 HG -0.50 0.09 0.05 -0.04 1.64 1.24 1uj4A1 LEU 161 HD13 -0.20 0.00 -0.10 -0.04 0.93 0.60 1uj4A1 LEU 161 HD23 -0.88 -0.01 -0.02 -0.04 0.89 -0.07 1uj4A1 ARG 162 H -0.04 0.70 0.46 -0.55 8.46 9.03 1uj4A1 ARG 162 HA -0.00 0.12 0.37 -0.75 4.34 4.07 1uj4A1 ARG 162 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 1uj4A1 ARG 162 HB3 0.07 -0.06 0.20 -0.04 1.80 1.97 1uj4A1 ARG 162 HG2 -0.12 0.04 0.07 -0.04 1.67 1.61 1uj4A1 ARG 162 HG3 -0.08 0.02 0.05 -0.04 1.67 1.62 1uj4A1 ARG 162 HD2 -0.29 -0.04 -0.02 -0.04 3.22 2.83 1uj4A1 ARG 162 HD3 -0.40 -0.00 -0.03 -0.04 3.22 2.74 1uj4A1 ASP 164 HA 0.07 -0.12 0.23 -0.75 4.63 4.06 1uj4A1 ASP 164 HB2 0.26 -0.08 -0.04 -0.04 2.71 2.80 1uj4A1 ASP 164 HB3 0.17 0.06 -0.02 -0.04 2.70 2.87 1uj4A1 GLY 165 H 0.03 0.08 0.14 -0.55 8.43 8.14 1uj4A1 GLY 165 HA2 0.02 -0.01 0.35 -0.51 4.01 3.85 1uj4A1 GLY 165 HA3 0.02 0.04 0.67 -0.51 4.01 4.23 1uj4A1 ASP 166 H 0.00 0.12 0.16 -0.55 8.40 8.13 1uj4A1 ASP 166 HA -0.02 0.17 0.66 -0.75 4.63 4.69 1uj4A1 ASP 166 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 1uj4A1 ASP 166 HB3 -0.03 -0.00 0.18 -0.04 2.70 2.80 1uj4A1 GLU 167 H 0.01 0.32 -0.57 -0.55 8.60 7.82 1uj4A1 GLU 167 HA -0.17 0.14 0.92 -0.75 4.29 4.42 1uj4A1 GLU 167 HB2 0.06 0.14 0.01 -0.04 2.09 2.25 1uj4A1 GLU 167 HB3 0.06 -0.03 0.12 -0.04 1.99 2.10 1uj4A1 GLU 167 HG2 -0.05 0.02 -0.05 -0.04 2.34 2.22 1uj4A1 GLU 167 HG3 -0.02 -0.16 -0.39 -0.04 2.34 1.74 1uj4A1 PHE 168 H -0.07 0.02 0.12 -0.55 8.34 7.86 1uj4A1 PHE 168 HA -0.10 0.19 0.58 -0.75 4.62 4.53 1uj4A1 PHE 168 HB2 -0.26 -0.07 0.09 -0.04 3.15 2.86 1uj4A1 PHE 168 HB3 -0.56 0.10 0.02 -0.04 3.06 2.57 1uj4A1 PHE 168 HD2 -0.14 0.08 -0.04 -0.04 7.28 7.13 1uj4A1 PHE 168 HE2 -0.20 -0.02 -0.03 -0.04 7.38 7.09 1uj4A1 PHE 168 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.12 1uj4A1 TYR 169 H 0.13 0.42 0.34 -0.55 8.29 8.62 1uj4A1 TYR 169 HA 0.06 0.08 0.56 -0.75 4.56 4.51 1uj4A1 TYR 169 HB2 0.01 0.07 -0.26 -0.04 3.06 2.84 1uj4A1 TYR 169 HB3 -0.05 -0.03 0.05 -0.04 2.98 2.91 1uj4A1 TYR 169 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.01 1uj4A1 TYR 169 HE2 0.03 -0.06 -0.05 -0.04 6.85 6.73 1uj4A1 PHE 170 H -0.31 0.19 0.16 -0.55 8.34 7.82 1uj4A1 PHE 170 HA -0.28 0.41 0.96 -0.75 4.62 4.95 1uj4A1 PHE 170 HB2 -0.18 -0.05 0.08 -0.04 3.15 2.96 1uj4A1 PHE 170 HB3 -0.17 -0.01 -0.04 -0.04 3.06 2.80 1uj4A1 PHE 170 HD2 -0.05 0.05 -0.27 -0.04 7.28 6.97 1uj4A1 PHE 170 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.31 1uj4A1 PHE 170 HZ 0.12 -0.06 -0.04 -0.04 7.32 7.29 1uj4A1 THR 171 H -0.13 0.57 0.25 -0.55 8.28 8.42 1uj4A1 THR 171 HA -0.15 0.16 0.54 -0.75 4.39 4.19 1uj4A1 THR 171 HB 0.06 -0.07 0.24 -0.04 4.32 4.52 1uj4A1 THR 171 HG23 0.12 0.08 -0.03 -0.04 1.22 1.35 1uj4A1 ASP 172 H 0.02 0.16 0.22 -0.55 8.40 8.26 1uj4A1 ASP 172 HA -0.02 0.13 0.43 -0.75 4.63 4.41 1uj4A1 ASP 172 HB2 0.02 -0.02 0.15 -0.04 2.71 2.81 1uj4A1 ASP 172 HB3 -0.00 0.09 0.05 -0.04 2.70 2.80 1uj4A1 GLY 173 H -0.03 -0.04 -0.28 -0.55 8.43 7.53 1uj4A1 GLY 173 HA2 -0.10 0.17 0.45 -0.51 4.01 4.01 1uj4A1 GLY 173 HA3 -0.14 -0.01 0.24 -0.51 4.01 3.59 1uj4A1 GLY 174 H -0.12 0.52 -0.53 -0.55 8.43 7.76 1uj4A1 GLY 174 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 1uj4A1 GLY 174 HA3 -0.16 0.11 0.51 -0.51 4.01 3.96 1uj4A1 HIS 175 H -0.07 -0.12 -0.04 -0.55 8.41 7.63 1uj4A1 HIS 175 HA 0.10 0.26 1.04 -0.75 4.63 5.27 1uj4A1 HIS 175 HB2 0.02 -0.15 -0.02 -0.04 3.26 3.07 1uj4A1 HIS 175 HB3 0.02 0.31 0.10 -0.04 3.20 3.58 1uj4A1 HIS 175 HD2 0.06 0.03 -0.09 -0.04 6.97 6.93 1uj4A1 HIS 175 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 1uj4A1 LEU 176 H 0.02 0.66 0.34 -0.55 8.37 8.84 1uj4A1 LEU 176 HA -0.32 0.37 0.85 -0.75 4.35 4.49 1uj4A1 LEU 176 HB2 -0.20 -0.03 0.00 -0.04 1.64 1.37 1uj4A1 LEU 176 HB3 -0.40 0.00 0.13 -0.04 1.64 1.34 1uj4A1 LEU 176 HG -0.23 -0.02 -0.00 -0.04 1.64 1.35 1uj4A1 LEU 176 HD13 -0.68 -0.00 -0.03 -0.04 0.93 0.18 1uj4A1 LEU 176 HD23 -0.88 0.03 -0.04 -0.04 0.89 -0.05 1uj4A1 ILE 177 H -0.07 0.31 0.28 -0.55 8.25 8.22 1uj4A1 ILE 177 HA 0.03 0.33 1.06 -0.75 4.18 4.84 1uj4A1 ILE 177 HB 0.18 -0.01 0.09 -0.04 1.89 2.12 1uj4A1 ILE 177 HG12 0.17 -0.01 -0.41 -0.04 1.49 1.20 1uj4A1 ILE 177 HG13 0.27 -0.03 -0.06 -0.04 1.21 1.35 1uj4A1 ILE 177 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1uj4A1 ILE 177 HD13 0.10 0.01 -0.12 -0.04 0.88 0.83 1uj4A1 ALA 178 H 0.01 0.67 0.34 -0.55 8.40 8.88 1uj4A1 ALA 178 HA -0.02 0.25 0.93 -0.75 4.34 4.74 1uj4A1 ALA 178 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.25 1uj4A1 ASP 179 H -0.01 0.55 0.23 -0.55 8.40 8.63 1uj4A1 ASP 179 HA 0.03 0.05 0.60 -0.75 4.63 4.55 1uj4A1 ASP 179 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 1uj4A1 ASP 179 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 1uj4A1 CYS 180 H 0.07 0.55 0.12 -0.55 8.50 8.69 1uj4A1 CYS 180 HA -0.08 0.29 0.80 -0.75 4.58 4.84 1uj4A1 CYS 180 HB2 0.26 -0.06 0.18 -0.04 2.97 3.31 1uj4A1 CYS 180 HB3 -0.26 0.13 -0.05 -0.04 2.97 2.74 1uj4A1 ARG 181 H -0.11 0.44 0.06 -0.55 8.46 8.29 1uj4A1 ARG 181 HA 0.02 -0.01 0.55 -0.75 4.34 4.15 1uj4A1 ARG 181 HB2 -0.06 0.04 0.15 -0.04 1.90 1.99 1uj4A1 ARG 181 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 1uj4A1 ARG 181 HG2 -0.05 0.19 0.09 -0.04 1.67 1.86 1uj4A1 ARG 181 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1uj4A1 ARG 181 HD2 -0.00 -0.10 -0.26 -0.04 3.22 2.81 1uj4A1 ARG 181 HD3 -0.01 0.01 -0.12 -0.04 3.22 3.06 1uj4A1 PHE 182 H 0.22 0.21 0.15 -0.55 8.34 8.36 1uj4A1 PHE 182 HA 0.01 0.30 0.56 -0.75 4.62 4.73 1uj4A1 PHE 182 HB2 0.01 -0.03 0.02 -0.04 3.15 3.11 1uj4A1 PHE 182 HB3 0.01 0.00 -0.09 -0.04 3.06 2.94 1uj4A1 PHE 182 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 1uj4A1 PHE 182 HE2 0.01 0.05 -0.24 -0.04 7.38 7.15 1uj4A1 PHE 182 HZ 0.00 -0.02 -0.10 -0.04 7.32 7.16 1uj4A1 GLY 183 H 0.10 -0.04 -0.13 -0.55 8.43 7.81 1uj4A1 GLY 183 HA2 0.05 0.05 0.23 -0.51 4.01 3.83 1uj4A1 GLY 183 HA3 0.06 0.12 0.56 -0.51 4.01 4.23 1uj4A1 PRO 184 HA 0.03 0.12 0.43 -0.51 4.44 4.51 1uj4A1 PRO 184 HB2 0.02 -0.02 -0.12 -0.04 2.28 2.12 1uj4A1 PRO 184 HB3 0.02 -0.00 -0.02 -0.04 2.02 1.97 1uj4A1 PRO 184 HG2 0.03 0.02 0.08 -0.04 2.03 2.11 1uj4A1 PRO 184 HG3 0.02 -0.01 0.04 -0.04 2.03 2.03 1uj4A1 PRO 184 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 1uj4A1 PRO 184 HD3 0.03 0.10 0.11 -0.04 3.65 3.84 1uj4A1 ILE 185 H 0.02 0.69 0.19 -0.55 8.25 8.59 1uj4A1 ILE 185 HA 0.01 0.15 0.75 -0.75 4.18 4.33 1uj4A1 ILE 185 HB -0.00 -0.03 0.00 -0.04 1.89 1.82 1uj4A1 ILE 185 HG12 -0.05 0.03 -0.19 -0.04 1.49 1.24 1uj4A1 ILE 185 HG13 0.04 0.28 -0.21 -0.04 1.21 1.27 1uj4A1 ILE 185 HG23 -0.05 -0.04 -0.36 -0.04 0.93 0.45 1uj4A1 ILE 185 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.61 1uj4A1 GLY 186 H 0.00 0.23 0.09 -0.55 8.43 8.21 1uj4A1 GLY 186 HA2 0.00 0.10 0.40 -0.51 4.01 3.99 1uj4A1 GLY 186 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1uj4A1 ASP 187 H -0.02 0.10 -0.21 -0.55 8.40 7.72 1uj4A1 ASP 187 HA -0.01 0.26 0.83 -0.75 4.63 4.96 1uj4A1 ASP 187 HB2 -0.01 0.11 -0.12 -0.04 2.71 2.66 1uj4A1 ASP 187 HB3 -0.02 0.01 0.10 -0.04 2.70 2.76 1uj4A1 PRO 188 HA -0.03 0.07 0.31 -0.51 4.44 4.29 1uj4A1 PRO 188 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 1uj4A1 PRO 188 HB3 0.00 0.05 -0.02 -0.04 2.02 2.02 1uj4A1 PRO 188 HG2 -0.00 0.09 0.03 -0.04 2.03 2.11 1uj4A1 PRO 188 HG3 -0.01 0.08 -0.01 -0.04 2.03 2.05 1uj4A1 PRO 188 HD2 -0.01 0.10 0.11 -0.04 3.68 3.85 1uj4A1 PRO 188 HD3 -0.01 0.36 -0.35 -0.04 3.65 3.61 1uj4A1 LEU 189 H 0.00 0.18 -0.10 -0.55 8.37 7.90 1uj4A1 LEU 189 HA 0.04 0.11 0.43 -0.75 4.35 4.18 1uj4A1 LEU 189 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 1uj4A1 LEU 189 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 1uj4A1 LEU 189 HG 0.04 -0.02 -0.12 -0.04 1.64 1.49 1uj4A1 LEU 189 HD13 0.02 0.01 0.03 -0.04 0.93 0.96 1uj4A1 LEU 189 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1uj4A1 GLY 190 H -0.00 0.08 -0.30 -0.55 8.43 7.66 1uj4A1 GLY 190 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 1uj4A1 GLY 190 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 1uj4A1 LEU 191 H -0.04 0.59 -0.09 -0.55 8.37 8.28 1uj4A1 LEU 191 HA -0.12 0.06 0.41 -0.75 4.35 3.96 1uj4A1 LEU 191 HB2 -0.17 -0.02 0.02 -0.04 1.64 1.42 1uj4A1 LEU 191 HB3 -0.13 0.06 0.07 -0.04 1.64 1.60 1uj4A1 LEU 191 HG -0.37 -0.03 -0.25 -0.04 1.64 0.94 1uj4A1 LEU 191 HD13 -0.64 0.00 -0.01 -0.04 0.93 0.25 1uj4A1 LEU 191 HD23 -0.66 -0.00 -0.09 -0.04 0.89 0.09 1uj4A1 HIS 192 H 0.05 0.55 -0.14 -0.55 8.41 8.32 1uj4A1 HIS 192 HA -0.06 -0.03 0.41 -0.75 4.63 4.19 1uj4A1 HIS 192 HB2 -0.04 -0.02 0.13 -0.04 3.26 3.29 1uj4A1 HIS 192 HB3 -0.04 0.10 0.22 -0.04 3.20 3.44 1uj4A1 HIS 192 HD2 -0.04 0.01 -0.05 -0.04 6.97 6.85 1uj4A1 HIS 192 HE1 -0.07 -0.09 0.06 -0.04 7.75 7.61 1uj4A1 ARG 193 H 0.00 0.58 -0.10 -0.55 8.46 8.39 1uj4A1 ARG 193 HA -0.24 0.03 0.42 -0.75 4.34 3.79 1uj4A1 ARG 193 HB2 -0.02 0.08 0.12 -0.04 1.90 2.04 1uj4A1 ARG 193 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 1uj4A1 ARG 193 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 1uj4A1 ARG 193 HG3 0.11 0.09 0.10 -0.04 1.67 1.92 1uj4A1 ARG 193 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 1uj4A1 ARG 193 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1uj4A1 ALA 194 H -0.08 0.40 -0.35 -0.55 8.40 7.82 1uj4A1 ALA 194 HA -0.05 0.02 0.45 -0.75 4.34 4.01 1uj4A1 ALA 194 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1uj4A1 LEU 195 H -0.11 0.50 -0.13 -0.55 8.37 8.08 1uj4A1 LEU 195 HA -0.01 0.03 0.49 -0.75 4.35 4.11 1uj4A1 LEU 195 HB2 -0.09 0.10 0.17 -0.04 1.64 1.78 1uj4A1 LEU 195 HB3 -0.02 -0.06 -0.08 -0.04 1.64 1.44 1uj4A1 LEU 195 HG -0.08 0.06 0.00 -0.04 1.64 1.59 1uj4A1 LEU 195 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1uj4A1 LEU 195 HD23 0.20 -0.01 -0.03 -0.04 0.89 1.00 1uj4A1 LEU 196 H -0.23 0.63 -0.02 -0.55 8.37 8.20 1uj4A1 LEU 196 HA -0.11 0.03 0.21 -0.75 4.35 3.72 1uj4A1 LEU 196 HB2 -0.51 0.07 0.08 -0.04 1.64 1.24 1uj4A1 LEU 196 HB3 -0.21 0.03 0.02 -0.04 1.64 1.43 1uj4A1 LEU 196 HG -0.09 0.06 -0.07 -0.04 1.64 1.50 1uj4A1 LEU 196 HD13 -0.08 0.00 -0.11 -0.04 0.93 0.70 1uj4A1 LEU 196 HD23 -0.11 -0.03 -0.03 -0.04 0.89 0.68 1uj4A1 GLU 197 H -0.09 0.29 -0.51 -0.55 8.60 7.75 1uj4A1 GLU 197 HA -0.04 -0.00 0.27 -0.75 4.29 3.76 1uj4A1 GLU 197 HB2 -0.05 0.15 0.11 -0.04 2.09 2.26 1uj4A1 GLU 197 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 1uj4A1 GLU 197 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1uj4A1 GLU 197 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1uj4A1 ILE 198 H -0.03 0.46 -0.48 -0.55 8.25 7.64 1uj4A1 ILE 198 HA -0.01 -0.01 0.48 -0.75 4.18 3.89 1uj4A1 ILE 198 HB -0.01 0.13 0.14 -0.04 1.89 2.10 1uj4A1 ILE 198 HG12 0.00 -0.07 0.02 -0.04 1.49 1.40 1uj4A1 ILE 198 HG13 -0.01 0.20 0.11 -0.04 1.21 1.47 1uj4A1 ILE 198 HG23 -0.00 -0.10 -0.04 -0.04 0.93 0.75 1uj4A1 ILE 198 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1uj4A1 PRO 199 HA -0.00 0.15 0.38 -0.51 4.44 4.46 1uj4A1 PRO 199 HB2 0.02 -0.09 0.08 -0.04 2.28 2.24 1uj4A1 PRO 199 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1uj4A1 PRO 199 HG2 0.01 -0.05 0.11 -0.04 2.03 2.06 1uj4A1 PRO 199 HG3 0.00 0.10 0.14 -0.04 2.03 2.23 1uj4A1 PRO 199 HD2 0.00 -0.04 0.22 -0.04 3.68 3.82 1uj4A1 PRO 199 HD3 -0.00 0.27 0.35 -0.04 3.65 4.22 1uj4A1 GLY 200 H 0.01 0.04 -0.20 -0.55 8.43 7.72 1uj4A1 GLY 200 HA2 0.03 0.06 0.41 -0.51 4.01 3.99 1uj4A1 GLY 200 HA3 0.02 -0.06 0.27 -0.51 4.01 3.72 1uj4A1 VAL 201 H -0.01 0.51 -0.46 -0.55 8.24 7.72 1uj4A1 VAL 201 HA -0.02 0.03 0.75 -0.75 4.13 4.13 1uj4A1 VAL 201 HB -0.03 0.37 0.11 -0.04 2.12 2.53 1uj4A1 VAL 201 HG13 -0.02 -0.05 -0.35 -0.04 0.97 0.50 1uj4A1 VAL 201 HG23 0.00 -0.07 -0.08 -0.04 0.95 0.76 1uj4A1 VAL 202 H -0.07 0.50 0.32 -0.55 8.24 8.44 1uj4A1 VAL 202 HA -0.08 0.16 0.53 -0.75 4.13 3.98 1uj4A1 VAL 202 HB -0.14 -0.11 0.01 -0.04 2.12 1.84 1uj4A1 VAL 202 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.65 1uj4A1 VAL 202 HG23 -0.49 0.00 -0.13 -0.04 0.95 0.29 1uj4A1 GLU 203 H -0.01 0.28 0.23 -0.55 8.60 8.54 1uj4A1 GLU 203 HA 0.02 0.20 0.46 -0.75 4.29 4.21 1uj4A1 GLU 203 HB2 0.02 -0.17 -0.21 -0.04 2.09 1.69 1uj4A1 GLU 203 HB3 0.05 0.03 -0.06 -0.04 1.99 1.96 1uj4A1 GLU 203 HG2 0.00 0.26 0.03 -0.04 2.34 2.59 1uj4A1 GLU 203 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.20 1uj4A1 THR 204 H 0.14 0.30 0.21 -0.55 8.28 8.38 1uj4A1 THR 204 HA 0.10 0.20 1.08 -0.75 4.39 5.02 1uj4A1 THR 204 HB 0.12 0.03 0.15 -0.04 4.32 4.58 1uj4A1 THR 204 HG23 0.02 0.04 -0.14 -0.04 1.22 1.09 1uj4A1 GLY 205 H 0.14 0.58 0.29 -0.55 8.43 8.88 1uj4A1 GLY 205 HA2 0.37 0.02 0.51 -0.51 4.01 4.40 1uj4A1 GLY 205 HA3 0.16 0.24 0.56 -0.51 4.01 4.46 1uj4A1 LEU 206 H 0.16 0.03 -0.51 -0.55 8.37 7.50 1uj4A1 LEU 206 HA 0.15 0.26 0.81 -0.75 4.35 4.81 1uj4A1 LEU 206 HB2 0.07 -0.03 0.13 -0.04 1.64 1.78 1uj4A1 LEU 206 HB3 0.02 0.01 -0.03 -0.04 1.64 1.59 1uj4A1 LEU 206 HG 0.07 -0.09 -0.02 -0.04 1.64 1.55 1uj4A1 LEU 206 HD13 0.01 0.05 -0.02 -0.04 0.93 0.92 1uj4A1 LEU 206 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 1uj4A1 PHE 207 H 0.31 0.66 0.24 -0.55 8.34 8.99 1uj4A1 PHE 207 HA -0.07 0.18 0.83 -0.75 4.62 4.81 1uj4A1 PHE 207 HB2 0.05 -0.09 0.12 -0.04 3.15 3.19 1uj4A1 PHE 207 HB3 0.10 0.13 -0.03 -0.04 3.06 3.22 1uj4A1 PHE 207 HD2 0.06 0.03 -0.49 -0.04 7.28 6.84 1uj4A1 PHE 207 HE2 -0.03 -0.04 -0.20 -0.04 7.38 7.07 1uj4A1 PHE 207 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.22 1uj4A1 VAL 208 H -0.08 0.25 0.07 -0.55 8.24 7.92 1uj4A1 VAL 208 HA 0.04 0.18 1.06 -0.75 4.13 4.65 1uj4A1 VAL 208 HB -0.04 0.03 0.03 -0.04 2.12 2.10 1uj4A1 VAL 208 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.88 1uj4A1 VAL 208 HG23 -0.02 -0.03 -0.26 -0.04 0.95 0.60 1uj4A1 GLY 209 H 0.02 0.20 0.07 -0.55 8.43 8.18 1uj4A1 GLY 209 HA2 0.02 0.11 0.23 -0.51 4.01 3.86 1uj4A1 GLY 209 HA3 0.01 0.00 0.28 -0.51 4.01 3.79 1uj4A1 ALA 211 HA -0.22 -0.05 0.32 -0.75 4.34 3.64 1uj4A1 ALA 211 HB3 -0.31 -0.00 0.02 -0.04 1.41 1.07 1uj4A1 THR 212 H -0.08 0.40 0.35 -0.55 8.28 8.40 1uj4A1 THR 212 HA -0.01 0.15 0.75 -0.75 4.39 4.53 1uj4A1 THR 212 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 1uj4A1 THR 212 HG23 0.06 0.06 0.11 -0.04 1.22 1.40 1uj4A1 ARG 213 H -0.18 0.36 0.20 -0.55 8.46 8.28 1uj4A1 ARG 213 HA -0.09 0.18 0.44 -0.75 4.34 4.12 1uj4A1 ARG 213 HB2 -0.07 -0.01 0.12 -0.04 1.90 1.89 1uj4A1 ARG 213 HB3 -0.06 0.19 -0.14 -0.04 1.80 1.74 1uj4A1 ARG 213 HG2 -0.19 -0.06 -0.17 -0.04 1.67 1.21 1uj4A1 ARG 213 HG3 -0.21 -0.05 -0.37 -0.04 1.67 1.00 1uj4A1 ARG 213 HD2 -0.58 -0.02 -0.14 -0.04 3.22 2.44 1uj4A1 ARG 213 HD3 -0.08 -0.01 -0.11 -0.04 3.22 2.99 1uj4A1 ALA 214 H -0.09 0.56 0.31 -0.55 8.40 8.63 1uj4A1 ALA 214 HA -0.15 0.24 1.02 -0.75 4.34 4.69 1uj4A1 ALA 214 HB3 -0.11 -0.01 -0.10 -0.04 1.41 1.15 1uj4A1 LEU 215 H -0.08 0.72 0.31 -0.55 8.37 8.77 1uj4A1 LEU 215 HA -0.02 0.32 0.93 -0.75 4.35 4.82 1uj4A1 LEU 215 HB2 -0.02 -0.03 0.22 -0.04 1.64 1.77 1uj4A1 LEU 215 HB3 0.01 -0.03 0.01 -0.04 1.64 1.58 1uj4A1 LEU 215 HG -0.14 -0.01 -0.14 -0.04 1.64 1.31 1uj4A1 LEU 215 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.66 1uj4A1 LEU 215 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 1uj4A1 VAL 216 H -0.02 0.71 0.27 -0.55 8.24 8.66 1uj4A1 VAL 216 HA -0.00 0.32 0.97 -0.75 4.13 4.66 1uj4A1 VAL 216 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1uj4A1 VAL 216 HG13 0.01 -0.00 -0.38 -0.04 0.97 0.55 1uj4A1 VAL 216 HG23 -0.03 0.02 -0.32 -0.04 0.95 0.57 1uj4A1 ALA 217 H 0.01 0.49 0.35 -0.55 8.40 8.71 1uj4A1 ALA 217 HA -0.05 0.29 0.97 -0.75 4.34 4.79 1uj4A1 ALA 217 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1uj4A1 GLY 218 H -0.22 0.69 0.28 -0.55 8.43 8.63 1uj4A1 GLY 218 HA2 -1.60 0.06 0.69 -0.51 4.01 2.65 1uj4A1 GLY 218 HA3 -0.61 0.05 0.37 -0.51 4.01 3.31 1uj4A1 PRO 219 HA -0.09 0.08 0.41 -0.51 4.44 4.33 1uj4A1 PRO 219 HB2 -0.35 0.08 0.02 -0.04 2.28 1.99 1uj4A1 PRO 219 HB3 -0.13 0.02 0.14 -0.04 2.02 2.01 1uj4A1 PRO 219 HG2 -0.10 0.05 0.05 -0.04 2.03 1.99 1uj4A1 PRO 219 HG3 -0.19 0.07 0.07 -0.04 2.03 1.94 1uj4A1 PRO 219 HD2 -1.08 0.09 0.24 -0.04 3.68 2.90 1uj4A1 PRO 219 HD3 -0.89 0.11 0.21 -0.04 3.65 3.04 1uj4A1 PHE 220 H -0.01 0.03 -0.51 -0.55 8.34 7.29 1uj4A1 PHE 220 HA -0.06 0.20 0.83 -0.75 4.62 4.84 1uj4A1 PHE 220 HB2 -0.09 -0.01 -0.02 -0.04 3.15 2.99 1uj4A1 PHE 220 HB3 -0.05 0.03 0.11 -0.04 3.06 3.10 1uj4A1 PHE 220 HD2 -0.06 -0.01 -0.02 -0.04 7.28 7.15 1uj4A1 PHE 220 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 1uj4A1 PHE 220 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.23 1uj4A1 GLY 221 H -0.06 0.68 -0.06 -0.55 8.43 8.44 1uj4A1 GLY 221 HA2 0.01 0.00 0.30 -0.51 4.01 3.80 1uj4A1 GLY 221 HA3 0.03 0.23 0.84 -0.51 4.01 4.60 1uj4A1 VAL 222 H 0.02 0.17 0.14 -0.55 8.24 8.02 1uj4A1 VAL 222 HA -0.00 0.13 0.79 -0.75 4.13 4.30 1uj4A1 VAL 222 HB 0.03 0.01 0.10 -0.04 2.12 2.21 1uj4A1 VAL 222 HG13 0.03 0.01 -0.30 -0.04 0.97 0.66 1uj4A1 VAL 222 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.78 1uj4A1 GLU 223 H -0.01 0.76 0.31 -0.55 8.60 9.12 1uj4A1 GLU 223 HA 0.01 0.19 0.96 -0.75 4.29 4.69 1uj4A1 GLU 223 HB2 -0.01 0.01 -0.08 -0.04 2.09 1.97 1uj4A1 GLU 223 HB3 -0.01 0.04 0.05 -0.04 1.99 2.03 1uj4A1 GLU 223 HG2 -0.02 -0.05 -0.19 -0.04 2.34 2.03 1uj4A1 GLU 223 HG3 -0.02 -0.01 -0.91 -0.04 2.34 1.36 1uj4A1 GLU 224 H 0.01 0.18 0.14 -0.55 8.60 8.38 1uj4A1 GLU 224 HA -0.01 0.28 0.90 -0.75 4.29 4.70 1uj4A1 GLU 224 HB2 0.05 -0.01 0.03 -0.04 2.09 2.11 1uj4A1 GLU 224 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1uj4A1 GLU 224 HG2 -0.00 0.06 -0.24 -0.04 2.34 2.12 1uj4A1 GLU 224 HG3 0.01 0.00 -0.08 -0.04 2.34 2.24 1uj4A1 LEU 225 H -0.04 0.84 0.37 -0.55 8.37 9.00 1uj4A1 LEU 225 HA -0.03 0.09 0.78 -0.75 4.35 4.44 1uj4A1 LEU 225 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.59 1uj4A1 LEU 225 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 1uj4A1 LEU 225 HG -0.03 0.03 -0.15 -0.04 1.64 1.44 1uj4A1 LEU 225 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1uj4A1 LEU 225 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1uj4A1 LEU 226 H -0.02 0.13 0.17 -0.55 8.37 8.11 1uj4A1 LEU 226 HA -0.03 0.31 0.94 -0.75 4.35 4.81 1uj4A1 LEU 226 HB2 -0.01 -0.07 0.04 -0.04 1.64 1.55 1uj4A1 LEU 226 HB3 -0.01 0.07 0.08 -0.04 1.64 1.73 1uj4A1 LEU 226 HG -0.01 -0.01 -0.19 -0.04 1.64 1.39 1uj4A1 LEU 226 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1uj4A1 LEU 226 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.83 1uj4A1 PRO 227 HA -0.02 -0.03 0.14 -0.51 4.44 4.02 1uj4A1 PRO 227 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 1uj4A1 PRO 227 HB3 -0.01 0.17 0.04 -0.04 2.02 2.18 1uj4A1 PRO 227 HG2 -0.02 0.10 0.08 -0.04 2.03 2.16 1uj4A1 PRO 227 HG3 -0.04 0.15 -0.17 -0.04 2.03 1.93 1uj4A1 PRO 227 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 1uj4A1 PRO 227 HD3 -0.03 0.21 0.08 -0.04 3.65 3.86