============================================================================= 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 10.874 1.258 29.135 -99.200 -91.000 HIS 12 0.900 17.900 12.093 32.860 -99.200 -91.000 TYR 17 0.840 7.223 16.751 39.273 -99.200 -91.000 TYR 34 0.840 20.085 5.129 35.106 -99.200 -91.000 PHE 116 1.000 8.397 8.739 48.793 -99.200 -91.000 HIS 122 0.900 6.985 -1.615 31.627 -99.200 -91.000 PHE 141 1.000 19.935 -9.457 73.206 -99.200 -91.000 TYR 143 0.840 20.174 -14.202 64.670 -99.200 -91.000 PHE 166 1.000 23.575 -13.457 60.909 -99.200 -91.000 TYR 167 0.840 22.626 -5.744 53.932 -99.200 -91.000 PHE 168 1.000 25.614 -7.023 61.043 -99.200 -91.000 HIS 173 0.900 19.274 -1.299 63.244 -99.200 -91.000 PHE 180 1.000 4.693 -11.355 56.176 -99.200 -91.000 HIS 190 0.900 4.860 -0.322 59.047 -99.200 -91.000 PHE 205 1.000 9.271 3.060 52.593 -99.200 -91.000 PHE 218 1.000 1.037 1.540 26.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uj5A1 ARG 3 HA -0.00 0.04 0.24 -0.75 4.34 3.86 1uj5A1 PRO 4 HA -0.08 0.12 0.49 -0.51 4.44 4.46 1uj5A1 PRO 4 HB2 0.00 -0.02 0.09 -0.04 2.28 2.31 1uj5A1 PRO 4 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1uj5A1 PRO 4 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1uj5A1 PRO 4 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1uj5A1 PRO 4 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1uj5A1 PRO 4 HD3 -0.01 0.20 0.18 -0.04 3.65 3.99 1uj5A1 LEU 5 H 0.01 0.16 -0.08 -0.55 8.37 7.91 1uj5A1 LEU 5 HA 0.01 0.14 0.54 -0.75 4.35 4.28 1uj5A1 LEU 5 HB2 0.06 0.04 0.05 -0.04 1.64 1.76 1uj5A1 LEU 5 HB3 0.13 -0.07 0.11 -0.04 1.64 1.77 1uj5A1 LEU 5 HG 0.07 0.01 0.04 -0.04 1.64 1.72 1uj5A1 LEU 5 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 1uj5A1 LEU 5 HD23 0.28 0.00 0.02 -0.04 0.89 1.15 1uj5A1 GLU 6 H -0.02 0.33 -0.37 -0.55 8.60 8.00 1uj5A1 GLU 6 HA 0.07 -0.05 0.34 -0.75 4.29 3.89 1uj5A1 GLU 6 HB2 -0.01 0.22 0.08 -0.04 2.09 2.34 1uj5A1 GLU 6 HB3 0.09 -0.01 -0.00 -0.04 1.99 2.03 1uj5A1 GLU 6 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.28 1uj5A1 GLU 6 HG3 0.07 0.12 0.03 -0.04 2.34 2.52 1uj5A1 SER 7 H -0.18 0.31 -0.20 -0.55 8.46 7.85 1uj5A1 SER 7 HA -0.21 0.07 0.39 -0.75 4.49 3.99 1uj5A1 SER 7 HB2 -0.19 0.02 -0.00 -0.04 3.95 3.74 1uj5A1 SER 7 HB3 -0.18 0.06 0.08 -0.04 3.93 3.84 1uj5A1 TYR 8 H -0.21 0.24 -0.25 -0.55 8.29 7.52 1uj5A1 TYR 8 HA -0.06 0.07 0.36 -0.75 4.56 4.17 1uj5A1 TYR 8 HB2 0.03 0.12 0.19 -0.04 3.06 3.36 1uj5A1 TYR 8 HB3 0.03 0.08 0.02 -0.04 2.98 3.07 1uj5A1 TYR 8 HD2 0.04 -0.03 -0.04 -0.04 7.15 7.07 1uj5A1 TYR 8 HE2 -0.02 0.06 -0.12 -0.04 6.85 6.73 1uj5A1 LYS 9 H 0.04 0.42 -0.10 -0.55 8.42 8.23 1uj5A1 LYS 9 HA 0.07 -0.05 0.31 -0.75 4.32 3.89 1uj5A1 LYS 9 HB2 0.05 0.21 0.16 -0.04 1.87 2.25 1uj5A1 LYS 9 HB3 0.27 -0.03 -0.05 -0.04 1.79 1.93 1uj5A1 LYS 9 HG2 0.12 -0.11 0.03 -0.04 1.46 1.46 1uj5A1 LYS 9 HG3 0.11 0.09 -0.01 -0.04 1.46 1.61 1uj5A1 LYS 9 HD2 0.19 0.04 -0.10 -0.04 1.69 1.78 1uj5A1 LYS 9 HD3 0.23 -0.05 -0.15 -0.04 1.68 1.67 1uj5A1 LYS 9 HE2 0.08 -0.07 -0.01 -0.04 2.99 2.95 1uj5A1 LYS 9 HE3 0.08 0.01 -0.08 -0.04 2.99 2.97 1uj5A1 LYS 10 H -0.48 0.60 -0.10 -0.55 8.42 7.89 1uj5A1 LYS 10 HA -0.52 -0.02 0.38 -0.75 4.32 3.40 1uj5A1 LYS 10 HB2 -1.29 0.01 0.10 -0.04 1.87 0.64 1uj5A1 LYS 10 HB3 -0.50 0.11 0.10 -0.04 1.79 1.46 1uj5A1 LYS 10 HG2 -0.83 0.01 -0.16 -0.04 1.46 0.45 1uj5A1 LYS 10 HG3 -0.41 -0.04 0.02 -0.04 1.46 1.00 1uj5A1 LYS 10 HD2 -0.23 -0.02 -0.02 -0.04 1.69 1.37 1uj5A1 LYS 10 HD3 -0.27 0.01 -0.03 -0.04 1.68 1.35 1uj5A1 LYS 10 HE2 -0.12 0.01 -0.05 -0.04 2.99 2.79 1uj5A1 LYS 10 HE3 0.12 -0.00 -0.03 -0.04 2.99 3.04 1uj5A1 GLU 11 H -0.18 0.51 -0.23 -0.55 8.60 8.16 1uj5A1 GLU 11 HA -0.15 0.03 0.36 -0.75 4.29 3.78 1uj5A1 GLU 11 HB2 -0.06 0.08 0.10 -0.04 2.09 2.18 1uj5A1 GLU 11 HB3 0.02 0.03 0.14 -0.04 1.99 2.13 1uj5A1 GLU 11 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.10 1uj5A1 GLU 11 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 1uj5A1 ALA 12 H -0.00 0.62 -0.15 -0.55 8.40 8.31 1uj5A1 ALA 12 HA 0.03 0.02 0.33 -0.75 4.34 3.96 1uj5A1 ALA 12 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1uj5A1 ALA 13 H 0.04 0.54 -0.16 -0.55 8.40 8.27 1uj5A1 ALA 13 HA 0.10 -0.03 0.32 -0.75 4.34 3.98 1uj5A1 ALA 13 HB3 0.19 0.03 -0.02 -0.04 1.41 1.57 1uj5A1 HIS 14 H 0.19 0.64 -0.13 -0.55 8.41 8.57 1uj5A1 HIS 14 HA 0.05 0.00 0.35 -0.75 4.63 4.28 1uj5A1 HIS 14 HB2 0.01 0.09 0.08 -0.04 3.26 3.40 1uj5A1 HIS 14 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.15 1uj5A1 HIS 14 HD2 0.05 -0.12 -0.12 -0.04 6.97 6.74 1uj5A1 HIS 14 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1uj5A1 ALA 15 H 0.12 0.42 -0.37 -0.55 8.40 8.02 1uj5A1 ALA 15 HA 0.11 0.03 0.37 -0.75 4.34 4.10 1uj5A1 ALA 15 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 1uj5A1 ALA 16 H 0.10 0.41 -0.24 -0.55 8.40 8.13 1uj5A1 ALA 16 HA 0.10 0.04 0.37 -0.75 4.34 4.09 1uj5A1 ALA 16 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 1uj5A1 ILE 17 H 0.10 0.36 -0.29 -0.55 8.25 7.88 1uj5A1 ILE 17 HA 0.07 -0.00 0.33 -0.75 4.18 3.82 1uj5A1 ILE 17 HB 0.01 0.19 0.03 -0.04 1.89 2.08 1uj5A1 ILE 17 HG12 0.06 0.22 0.02 -0.04 1.49 1.74 1uj5A1 ILE 17 HG13 -0.04 -0.09 -0.08 -0.04 1.21 0.96 1uj5A1 ILE 17 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1uj5A1 ILE 17 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 1uj5A1 ALA 18 H 0.14 0.35 -0.58 -0.55 8.40 7.77 1uj5A1 ALA 18 HA 0.01 0.06 0.38 -0.75 4.34 4.03 1uj5A1 ALA 18 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1uj5A1 TYR 19 H 0.32 0.44 -0.47 -0.55 8.29 8.03 1uj5A1 TYR 19 HA 0.01 0.10 0.56 -0.75 4.56 4.48 1uj5A1 TYR 19 HB2 0.02 0.18 0.04 -0.04 3.06 3.27 1uj5A1 TYR 19 HB3 0.02 -0.07 0.02 -0.04 2.98 2.91 1uj5A1 TYR 19 HD2 0.02 0.06 0.00 -0.04 7.15 7.19 1uj5A1 TYR 19 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1uj5A1 VAL 20 H 0.10 0.35 -0.38 -0.55 8.24 7.76 1uj5A1 VAL 20 HA 0.07 -0.01 0.46 -0.75 4.13 3.90 1uj5A1 VAL 20 HB 0.04 0.13 0.05 -0.04 2.12 2.30 1uj5A1 VAL 20 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 1uj5A1 VAL 20 HG23 0.06 -0.03 -0.06 -0.04 0.95 0.89 1uj5A1 GLN 21 H 0.04 0.11 0.15 -0.55 8.47 8.22 1uj5A1 GLN 21 HA 0.01 0.19 0.86 -0.75 4.36 4.68 1uj5A1 GLN 21 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1uj5A1 GLN 21 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1uj5A1 GLN 21 HG2 0.01 0.03 -0.12 -0.04 2.40 2.28 1uj5A1 GLN 21 HG3 0.03 0.13 -0.23 -0.04 2.39 2.28 1uj5A1 GLN 21 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 1uj5A1 GLN 21 HE22 0.03 0.08 -0.03 -0.04 7.69 7.73 1uj5A1 ASP 22 H 0.01 0.11 0.15 -0.55 8.40 8.12 1uj5A1 ASP 22 HA 0.01 0.04 0.46 -0.75 4.63 4.39 1uj5A1 ASP 22 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 1uj5A1 ASP 22 HB3 0.01 0.07 0.08 -0.04 2.70 2.81 1uj5A1 GLY 23 H 0.01 0.38 0.17 -0.55 8.43 8.44 1uj5A1 GLY 23 HA2 0.01 0.19 0.33 -0.51 4.01 4.03 1uj5A1 GLY 23 HA3 0.01 -0.00 0.39 -0.51 4.01 3.89 1uj5A1 MET 24 H 0.02 0.29 -0.33 -0.55 8.47 7.90 1uj5A1 MET 24 HA 0.02 0.06 0.49 -0.75 4.52 4.34 1uj5A1 MET 24 HB2 0.03 0.01 0.02 -0.04 2.15 2.17 1uj5A1 MET 24 HB3 0.03 -0.03 -0.10 -0.04 2.03 1.89 1uj5A1 MET 24 HG2 0.03 -0.00 0.00 -0.04 2.63 2.61 1uj5A1 MET 24 HG3 0.03 0.19 -0.02 -0.04 2.56 2.72 1uj5A1 MET 24 HE3 0.05 0.03 -0.01 -0.04 2.10 2.13 1uj5A1 VAL 25 H 0.02 0.10 0.27 -0.55 8.24 8.08 1uj5A1 VAL 25 HA 0.01 0.24 0.83 -0.75 4.13 4.47 1uj5A1 VAL 25 HB 0.01 -0.18 0.32 -0.04 2.12 2.23 1uj5A1 VAL 25 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1uj5A1 VAL 25 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1uj5A1 VAL 26 H 0.02 0.83 0.34 -0.55 8.24 8.87 1uj5A1 VAL 26 HA 0.03 0.35 1.27 -0.75 4.13 5.02 1uj5A1 VAL 26 HB 0.03 -0.01 -0.05 -0.04 2.12 2.04 1uj5A1 VAL 26 HG13 0.04 -0.01 -0.32 -0.04 0.97 0.64 1uj5A1 VAL 26 HG23 0.03 -0.00 -0.30 -0.04 0.95 0.64 1uj5A1 GLY 27 H 0.02 0.75 0.48 -0.55 8.43 9.14 1uj5A1 GLY 27 HA2 0.01 0.13 0.71 -0.51 4.01 4.35 1uj5A1 GLY 27 HA3 -0.00 0.01 0.35 -0.51 4.01 3.85 1uj5A1 LEU 28 H 0.01 0.57 0.23 -0.55 8.37 8.63 1uj5A1 LEU 28 HA 0.03 0.14 0.85 -0.75 4.35 4.61 1uj5A1 LEU 28 HB2 0.02 -0.16 0.09 -0.04 1.64 1.55 1uj5A1 LEU 28 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 1uj5A1 LEU 28 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 1uj5A1 LEU 28 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 1uj5A1 LEU 28 HD23 0.03 0.02 -0.25 -0.04 0.89 0.64 1uj5A1 GLY 29 H 0.04 0.49 0.31 -0.55 8.43 8.73 1uj5A1 GLY 29 HA2 0.03 0.03 0.41 -0.51 4.01 3.97 1uj5A1 GLY 29 HA3 0.04 -0.04 0.56 -0.51 4.01 4.06 1uj5A1 THR 30 H 0.02 0.16 0.22 -0.55 8.28 8.13 1uj5A1 THR 30 HA 0.02 0.23 0.82 -0.75 4.39 4.70 1uj5A1 THR 30 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 1uj5A1 THR 30 HG23 0.02 0.00 -0.06 -0.04 1.22 1.15 1uj5A1 GLY 31 H 0.00 0.21 0.07 -0.55 8.43 8.17 1uj5A1 GLY 31 HA2 -0.00 0.10 0.34 -0.51 4.01 3.93 1uj5A1 GLY 31 HA3 0.00 0.17 0.93 -0.51 4.01 4.61 1uj5A1 SER 32 H -0.01 0.20 0.15 -0.55 8.46 8.26 1uj5A1 SER 32 HA -0.09 0.15 0.39 -0.75 4.49 4.18 1uj5A1 SER 32 HB2 -0.04 0.09 0.05 -0.04 3.95 4.00 1uj5A1 SER 32 HB3 -0.02 0.06 0.12 -0.04 3.93 4.04 1uj5A1 THR 33 H 0.05 0.08 -0.09 -0.55 8.28 7.76 1uj5A1 THR 33 HA 0.28 0.13 0.40 -0.75 4.39 4.45 1uj5A1 THR 33 HB 0.06 -0.01 0.04 -0.04 4.32 4.38 1uj5A1 THR 33 HG23 0.10 0.04 -0.23 -0.04 1.22 1.08 1uj5A1 ALA 34 H 0.04 0.03 -0.37 -0.55 8.40 7.55 1uj5A1 ALA 34 HA 0.07 0.11 0.22 -0.75 4.34 3.98 1uj5A1 ALA 34 HB3 0.03 0.01 -0.33 -0.04 1.41 1.08 1uj5A1 ARG 35 H -0.02 0.25 -0.61 -0.55 8.46 7.53 1uj5A1 ARG 35 HA -0.02 0.05 0.34 -0.75 4.34 3.95 1uj5A1 ARG 35 HB2 -0.08 -0.00 0.04 -0.04 1.90 1.81 1uj5A1 ARG 35 HB3 -0.24 0.20 0.09 -0.04 1.80 1.81 1uj5A1 ARG 35 HG2 -0.19 0.03 -0.21 -0.04 1.67 1.26 1uj5A1 ARG 35 HG3 -0.07 -0.01 0.00 -0.04 1.67 1.55 1uj5A1 ARG 35 HD2 -0.08 -0.06 -0.05 -0.04 3.22 2.98 1uj5A1 ARG 35 HD3 -0.17 -0.00 -0.04 -0.04 3.22 2.97 1uj5A1 TYR 36 H 0.02 0.35 -0.26 -0.55 8.29 7.85 1uj5A1 TYR 36 HA 0.07 0.06 0.41 -0.75 4.56 4.34 1uj5A1 TYR 36 HB2 0.06 0.18 0.06 -0.04 3.06 3.32 1uj5A1 TYR 36 HB3 0.11 0.01 -0.01 -0.04 2.98 3.05 1uj5A1 TYR 36 HD2 0.04 -0.00 -0.03 -0.04 7.15 7.12 1uj5A1 TYR 36 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1uj5A1 ALA 37 H 0.16 0.25 -0.37 -0.55 8.40 7.90 1uj5A1 ALA 37 HA 0.14 0.07 0.31 -0.75 4.34 4.11 1uj5A1 ALA 37 HB3 0.09 0.04 0.00 -0.04 1.41 1.51 1uj5A1 VAL 38 H 0.06 0.48 -0.15 -0.55 8.24 8.08 1uj5A1 VAL 38 HA 0.03 0.05 0.35 -0.75 4.13 3.81 1uj5A1 VAL 38 HB 0.02 0.06 0.10 -0.04 2.12 2.26 1uj5A1 VAL 38 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 1uj5A1 VAL 38 HG23 0.03 0.03 -0.03 -0.04 0.95 0.93 1uj5A1 LEU 39 H 0.05 0.46 -0.27 -0.55 8.37 8.06 1uj5A1 LEU 39 HA 0.03 0.07 0.38 -0.75 4.35 4.07 1uj5A1 LEU 39 HB2 0.12 0.09 0.15 -0.04 1.64 1.95 1uj5A1 LEU 39 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.63 1uj5A1 LEU 39 HG 0.00 0.10 0.04 -0.04 1.64 1.73 1uj5A1 LEU 39 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.78 1uj5A1 LEU 39 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1uj5A1 GLU 40 H 0.07 0.51 -0.18 -0.55 8.60 8.45 1uj5A1 GLU 40 HA -0.07 0.02 0.45 -0.75 4.29 3.94 1uj5A1 GLU 40 HB2 -0.29 -0.00 0.07 -0.04 2.09 1.83 1uj5A1 GLU 40 HB3 -0.09 0.06 0.08 -0.04 1.99 2.01 1uj5A1 GLU 40 HG2 -0.75 -0.03 -0.03 -0.04 2.34 1.49 1uj5A1 GLU 40 HG3 -0.21 0.03 -0.22 -0.04 2.34 1.90 1uj5A1 LEU 41 H 0.01 0.64 -0.14 -0.55 8.37 8.32 1uj5A1 LEU 41 HA -0.01 0.03 0.36 -0.75 4.35 3.97 1uj5A1 LEU 41 HB2 0.02 -0.02 0.02 -0.04 1.64 1.62 1uj5A1 LEU 41 HB3 0.02 0.08 0.08 -0.04 1.64 1.78 1uj5A1 LEU 41 HG 0.01 0.03 -0.41 -0.04 1.64 1.24 1uj5A1 LEU 41 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1uj5A1 LEU 41 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1uj5A1 ALA 42 H 0.01 0.47 -0.33 -0.55 8.40 8.00 1uj5A1 ALA 42 HA 0.01 0.03 0.33 -0.75 4.34 3.95 1uj5A1 ALA 42 HB3 0.01 0.09 0.09 -0.04 1.41 1.56 1uj5A1 ARG 43 H -0.00 0.49 -0.13 -0.55 8.46 8.27 1uj5A1 ARG 43 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1uj5A1 ARG 43 HB2 0.00 0.08 0.16 -0.04 1.90 2.10 1uj5A1 ARG 43 HB3 -0.03 0.08 0.17 -0.04 1.80 1.99 1uj5A1 ARG 43 HG2 -0.00 -0.03 -0.11 -0.04 1.67 1.49 1uj5A1 ARG 43 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1uj5A1 ARG 43 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1uj5A1 ARG 43 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1uj5A1 ARG 44 H -0.02 0.61 -0.12 -0.55 8.46 8.37 1uj5A1 ARG 44 HA -0.01 -0.03 0.38 -0.75 4.34 3.92 1uj5A1 ARG 44 HB2 -0.01 0.14 0.06 -0.04 1.90 2.04 1uj5A1 ARG 44 HB3 -0.01 -0.08 -0.08 -0.04 1.80 1.59 1uj5A1 ARG 44 HG2 -0.03 -0.07 -0.01 -0.04 1.67 1.52 1uj5A1 ARG 44 HG3 -0.05 0.16 0.04 -0.04 1.67 1.78 1uj5A1 ARG 44 HD2 -0.02 0.04 -0.10 -0.04 3.22 3.09 1uj5A1 ARG 44 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.08 1uj5A1 LEU 45 H -0.00 0.52 -0.30 -0.55 8.37 8.04 1uj5A1 LEU 45 HA 0.00 0.09 0.47 -0.75 4.35 4.16 1uj5A1 LEU 45 HB2 0.00 0.14 0.15 -0.04 1.64 1.90 1uj5A1 LEU 45 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 1uj5A1 LEU 45 HG 0.01 0.10 -0.05 -0.04 1.64 1.66 1uj5A1 LEU 45 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1uj5A1 LEU 45 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 1uj5A1 ARG 46 H 0.00 0.62 -0.06 -0.55 8.46 8.47 1uj5A1 ARG 46 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1uj5A1 ARG 46 HB2 0.00 0.07 0.23 -0.04 1.90 2.16 1uj5A1 ARG 46 HB3 0.00 -0.11 0.04 -0.04 1.80 1.70 1uj5A1 ARG 46 HG2 0.00 -0.06 0.08 -0.04 1.67 1.65 1uj5A1 ARG 46 HG3 0.01 0.24 0.09 -0.04 1.67 1.97 1uj5A1 ARG 46 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 1uj5A1 ARG 46 HD3 0.01 0.08 -0.01 -0.04 3.22 3.25 1uj5A1 GLU 47 H -0.00 0.56 -0.06 -0.55 8.60 8.56 1uj5A1 GLU 47 HA 0.00 0.09 0.65 -0.75 4.29 4.27 1uj5A1 GLU 47 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 1uj5A1 GLU 47 HB3 0.00 -0.06 0.14 -0.04 1.99 2.03 1uj5A1 GLU 47 HG2 0.00 0.23 0.05 -0.04 2.34 2.58 1uj5A1 GLU 47 HG3 0.00 -0.09 -0.04 -0.04 2.34 2.17 1uj5A1 GLY 48 H 0.00 0.31 -0.60 -0.55 8.43 7.60 1uj5A1 GLY 48 HA2 0.00 0.14 0.36 -0.51 4.01 3.99 1uj5A1 GLY 48 HA3 0.00 -0.01 0.42 -0.51 4.01 3.92 1uj5A1 GLU 49 H -0.00 0.35 -0.09 -0.55 8.60 8.31 1uj5A1 GLU 49 HA -0.00 0.05 0.49 -0.75 4.29 4.07 1uj5A1 GLU 49 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.11 1uj5A1 GLU 49 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.92 1uj5A1 GLU 49 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1uj5A1 GLU 49 HG3 -0.00 0.07 -0.08 -0.04 2.34 2.29 1uj5A1 LEU 50 H -0.00 0.40 -0.18 -0.55 8.37 8.04 1uj5A1 LEU 50 HA 0.00 0.12 0.59 -0.75 4.35 4.31 1uj5A1 LEU 50 HB2 0.00 -0.04 -0.24 -0.04 1.64 1.32 1uj5A1 LEU 50 HB3 0.01 -0.05 -0.14 -0.04 1.64 1.42 1uj5A1 LEU 50 HG -0.00 0.02 -0.36 -0.04 1.64 1.26 1uj5A1 LEU 50 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1uj5A1 LEU 50 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 1uj5A1 LYS 51 H 0.01 0.19 0.15 -0.55 8.42 8.21 1uj5A1 LYS 51 HA 0.00 0.19 0.71 -0.75 4.32 4.47 1uj5A1 LYS 51 HB2 0.00 -0.03 0.09 -0.04 1.87 1.90 1uj5A1 LYS 51 HB3 0.00 0.18 -0.18 -0.04 1.79 1.75 1uj5A1 LYS 51 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 1uj5A1 LYS 51 HG3 0.00 -0.07 -0.12 -0.04 1.46 1.23 1uj5A1 LYS 51 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1uj5A1 LYS 51 HD3 0.00 0.06 -0.06 -0.04 1.68 1.65 1uj5A1 LYS 51 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1uj5A1 LYS 51 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.87 1uj5A1 GLY 52 H 0.01 0.24 0.17 -0.55 8.43 8.30 1uj5A1 GLY 52 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1uj5A1 GLY 52 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 1uj5A1 VAL 53 H 0.01 0.01 -0.42 -0.55 8.24 7.29 1uj5A1 VAL 53 HA 0.01 0.31 0.64 -0.75 4.13 4.34 1uj5A1 VAL 53 HB 0.01 -0.04 -0.05 -0.04 2.12 2.00 1uj5A1 VAL 53 HG13 0.02 0.02 -0.25 -0.04 0.97 0.72 1uj5A1 VAL 53 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 1uj5A1 VAL 54 H 0.01 0.54 0.33 -0.55 8.24 8.57 1uj5A1 VAL 54 HA 0.01 0.33 0.94 -0.75 4.13 4.65 1uj5A1 VAL 54 HB 0.01 0.00 -0.09 -0.04 2.12 2.00 1uj5A1 VAL 54 HG13 0.01 0.00 -0.24 -0.04 0.97 0.70 1uj5A1 VAL 54 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1uj5A1 GLY 55 H 0.01 0.60 0.29 -0.55 8.43 8.79 1uj5A1 GLY 55 HA2 0.01 0.29 1.14 -0.51 4.01 4.94 1uj5A1 GLY 55 HA3 0.01 -0.05 0.26 -0.51 4.01 3.72 1uj5A1 VAL 56 H 0.01 0.56 0.26 -0.55 8.24 8.53 1uj5A1 VAL 56 HA 0.01 0.29 0.89 -0.75 4.13 4.57 1uj5A1 VAL 56 HB 0.00 -0.10 0.05 -0.04 2.12 2.03 1uj5A1 VAL 56 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1uj5A1 VAL 56 HG23 0.00 0.05 -0.33 -0.04 0.95 0.63 1uj5A1 PRO 57 HA 0.01 0.09 0.58 -0.51 4.44 4.62 1uj5A1 PRO 57 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 1uj5A1 PRO 57 HB3 0.01 0.06 -0.06 -0.04 2.02 2.00 1uj5A1 PRO 57 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1uj5A1 PRO 57 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1uj5A1 PRO 57 HD2 0.01 0.20 0.21 -0.04 3.68 4.06 1uj5A1 PRO 57 HD3 0.01 0.20 0.04 -0.04 3.65 3.85 1uj5A1 THR 58 H 0.02 0.46 0.26 -0.55 8.28 8.47 1uj5A1 THR 58 HA 0.02 0.22 0.56 -0.75 4.39 4.43 1uj5A1 THR 58 HB 0.03 -0.15 -0.00 -0.04 4.32 4.16 1uj5A1 THR 58 HG23 0.01 0.06 -0.16 -0.04 1.22 1.08 1uj5A1 SER 59 H 0.02 0.23 -0.18 -0.55 8.46 7.98 1uj5A1 SER 59 HA 0.03 0.16 0.49 -0.75 4.49 4.41 1uj5A1 SER 59 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 1uj5A1 SER 59 HB3 0.04 0.15 -0.17 -0.04 3.93 3.91 1uj5A1 ARG 60 H 0.02 0.21 0.16 -0.55 8.46 8.30 1uj5A1 ARG 60 HA 0.01 0.18 0.49 -0.75 4.34 4.27 1uj5A1 ARG 60 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1uj5A1 ARG 60 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 1uj5A1 ARG 60 HG2 0.00 0.09 0.04 -0.04 1.67 1.75 1uj5A1 ARG 60 HG3 0.01 -0.08 0.07 -0.04 1.67 1.63 1uj5A1 ARG 60 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.21 1uj5A1 ARG 60 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 1uj5A1 ALA 61 H 0.02 0.06 -0.11 -0.55 8.40 7.82 1uj5A1 ALA 61 HA 0.01 0.16 0.41 -0.75 4.34 4.16 1uj5A1 ALA 61 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1uj5A1 THR 62 H 0.02 0.01 -0.37 -0.55 8.28 7.39 1uj5A1 THR 62 HA 0.01 0.10 0.48 -0.75 4.39 4.22 1uj5A1 THR 62 HB 0.02 -0.09 0.12 -0.04 4.32 4.33 1uj5A1 THR 62 HG23 0.02 0.07 -0.09 -0.04 1.22 1.18 1uj5A1 GLU 63 H 0.01 0.34 -0.21 -0.55 8.60 8.19 1uj5A1 GLU 63 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1uj5A1 GLU 63 HB2 0.01 0.00 0.11 -0.04 2.09 2.18 1uj5A1 GLU 63 HB3 0.01 0.09 0.26 -0.04 1.99 2.31 1uj5A1 GLU 63 HG2 0.00 0.02 -0.31 -0.04 2.34 2.02 1uj5A1 GLU 63 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 1uj5A1 GLU 64 H 0.01 0.49 -0.14 -0.55 8.60 8.41 1uj5A1 GLU 64 HA 0.00 0.06 0.43 -0.75 4.29 4.03 1uj5A1 GLU 64 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1uj5A1 GLU 64 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 1uj5A1 GLU 64 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1uj5A1 GLU 64 HG3 0.01 0.06 0.07 -0.04 2.34 2.43 1uj5A1 LEU 65 H 0.00 0.37 -0.19 -0.55 8.37 8.01 1uj5A1 LEU 65 HA 0.00 0.05 0.42 -0.75 4.35 4.07 1uj5A1 LEU 65 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.67 1uj5A1 LEU 65 HB3 0.00 0.04 0.17 -0.04 1.64 1.80 1uj5A1 LEU 65 HG 0.00 0.05 -0.33 -0.04 1.64 1.32 1uj5A1 LEU 65 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1uj5A1 LEU 65 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1uj5A1 ALA 66 H 0.01 0.62 -0.10 -0.55 8.40 8.39 1uj5A1 ALA 66 HA 0.01 0.02 0.33 -0.75 4.34 3.94 1uj5A1 ALA 66 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1uj5A1 LYS 67 H 0.01 0.48 -0.13 -0.55 8.42 8.23 1uj5A1 LYS 67 HA 0.01 0.17 0.40 -0.75 4.32 4.14 1uj5A1 LYS 67 HB2 0.00 0.03 0.13 -0.04 1.87 2.00 1uj5A1 LYS 67 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 1uj5A1 LYS 67 HG2 0.00 0.01 0.06 -0.04 1.46 1.50 1uj5A1 LYS 67 HG3 0.01 0.16 0.13 -0.04 1.46 1.71 1uj5A1 LYS 67 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.59 1uj5A1 LYS 67 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1uj5A1 LYS 67 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1uj5A1 LYS 67 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1uj5A1 ARG 68 H 0.00 0.42 -0.26 -0.55 8.46 8.07 1uj5A1 ARG 68 HA 0.00 0.01 0.43 -0.75 4.34 4.03 1uj5A1 ARG 68 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1uj5A1 ARG 68 HB3 0.00 0.10 0.17 -0.04 1.80 2.03 1uj5A1 ARG 68 HG2 0.00 0.01 -0.10 -0.04 1.67 1.54 1uj5A1 ARG 68 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 1uj5A1 ARG 68 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1uj5A1 ARG 68 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1uj5A1 GLU 69 H 0.01 0.36 -0.37 -0.55 8.60 8.05 1uj5A1 GLU 69 HA 0.01 0.08 0.62 -0.75 4.29 4.25 1uj5A1 GLU 69 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1uj5A1 GLU 69 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1uj5A1 GLU 69 HG2 0.01 0.13 -0.02 -0.04 2.34 2.41 1uj5A1 GLU 69 HG3 0.01 -0.12 -0.10 -0.04 2.34 2.09 1uj5A1 GLY 70 H 0.01 0.33 -0.51 -0.55 8.43 7.71 1uj5A1 GLY 70 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 1uj5A1 GLY 70 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 1uj5A1 ILE 71 H 0.01 0.48 -0.06 -0.55 8.25 8.12 1uj5A1 ILE 71 HA 0.01 0.19 0.60 -0.75 4.18 4.23 1uj5A1 ILE 71 HB 0.01 -0.13 -0.04 -0.04 1.89 1.69 1uj5A1 ILE 71 HG12 0.01 0.06 -0.16 -0.04 1.49 1.36 1uj5A1 ILE 71 HG13 0.01 0.03 -0.12 -0.04 1.21 1.09 1uj5A1 ILE 71 HG23 0.01 0.01 -0.26 -0.04 0.93 0.66 1uj5A1 ILE 71 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1uj5A1 PRO 72 HA 0.01 0.00 0.54 -0.51 4.44 4.48 1uj5A1 PRO 72 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 1uj5A1 PRO 72 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1uj5A1 PRO 72 HG2 0.01 0.07 0.24 -0.04 2.03 2.30 1uj5A1 PRO 72 HG3 0.01 -0.02 0.09 -0.04 2.03 2.07 1uj5A1 PRO 72 HD2 0.01 0.09 0.30 -0.04 3.68 4.03 1uj5A1 PRO 72 HD3 0.01 0.29 0.29 -0.04 3.65 4.19 1uj5A1 LEU 73 H 0.01 0.10 0.23 -0.55 8.37 8.16 1uj5A1 LEU 73 HA 0.01 0.22 1.05 -0.75 4.35 4.87 1uj5A1 LEU 73 HB2 0.01 -0.07 0.07 -0.04 1.64 1.60 1uj5A1 LEU 73 HB3 0.01 0.06 0.13 -0.04 1.64 1.80 1uj5A1 LEU 73 HG 0.01 0.14 -0.07 -0.04 1.64 1.67 1uj5A1 LEU 73 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1uj5A1 LEU 73 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.58 1uj5A1 VAL 74 H 0.01 0.65 0.34 -0.55 8.24 8.69 1uj5A1 VAL 74 HA 0.00 0.07 0.71 -0.75 4.13 4.17 1uj5A1 VAL 74 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1uj5A1 VAL 74 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 1uj5A1 VAL 74 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 1uj5A1 ASP 75 H 0.00 0.08 0.11 -0.55 8.40 8.05 1uj5A1 ASP 75 HA 0.00 0.04 0.52 -0.75 4.63 4.45 1uj5A1 ASP 75 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1uj5A1 ASP 75 HB3 0.00 0.05 0.02 -0.04 2.70 2.72 1uj5A1 LEU 76 H 0.00 0.05 0.09 -0.55 8.37 7.97 1uj5A1 LEU 76 HA 0.00 0.11 0.35 -0.75 4.35 4.05 1uj5A1 LEU 76 HB2 -0.00 -0.05 0.06 -0.04 1.64 1.60 1uj5A1 LEU 76 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.63 1uj5A1 LEU 76 HG -0.00 0.22 -0.27 -0.04 1.64 1.55 1uj5A1 LEU 76 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 1uj5A1 LEU 76 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1uj5A1 PRO 77 HA 0.00 0.07 0.40 -0.51 4.44 4.40 1uj5A1 PRO 77 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1uj5A1 PRO 77 HB3 0.00 -0.03 0.12 -0.04 2.02 2.08 1uj5A1 PRO 77 HG2 0.00 0.05 0.08 -0.04 2.03 2.13 1uj5A1 PRO 77 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1uj5A1 PRO 77 HD2 0.00 0.15 0.06 -0.04 3.68 3.85 1uj5A1 PRO 77 HD3 0.00 0.18 0.20 -0.04 3.65 3.98 1uj5A1 PRO 78 HA -0.00 0.09 0.42 -0.51 4.44 4.44 1uj5A1 PRO 78 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 1uj5A1 PRO 78 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1uj5A1 PRO 78 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1uj5A1 PRO 78 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 1uj5A1 PRO 78 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1uj5A1 PRO 78 HD3 0.00 0.14 0.20 -0.04 3.65 3.96 1uj5A1 GLU 79 H 0.00 0.05 -0.23 -0.55 8.60 7.87 1uj5A1 GLU 79 HA 0.00 0.09 0.44 -0.75 4.29 4.07 1uj5A1 GLU 79 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1uj5A1 GLU 79 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 1uj5A1 GLU 79 HG2 0.00 0.19 -0.18 -0.04 2.34 2.31 1uj5A1 GLU 79 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1uj5A1 GLY 80 H -0.00 0.36 -0.58 -0.55 8.43 7.66 1uj5A1 GLY 80 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.71 1uj5A1 GLY 80 HA3 -0.00 0.36 0.72 -0.51 4.01 4.57 1uj5A1 VAL 81 H -0.00 0.49 0.18 -0.55 8.24 8.36 1uj5A1 VAL 81 HA 0.01 0.16 0.99 -0.75 4.13 4.53 1uj5A1 VAL 81 HB 0.01 0.12 0.00 -0.04 2.12 2.21 1uj5A1 VAL 81 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.64 1uj5A1 VAL 81 HG23 -0.00 -0.02 -0.25 -0.04 0.95 0.64 1uj5A1 ASP 82 H 0.02 0.33 0.36 -0.55 8.40 8.56 1uj5A1 ASP 82 HA 0.03 0.09 0.65 -0.75 4.63 4.63 1uj5A1 ASP 82 HB2 0.03 0.00 0.24 -0.04 2.71 2.94 1uj5A1 ASP 82 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 1uj5A1 LEU 83 H 0.03 0.39 0.25 -0.55 8.37 8.49 1uj5A1 LEU 83 HA 0.06 0.30 0.86 -0.75 4.35 4.81 1uj5A1 LEU 83 HB2 0.06 0.10 -0.14 -0.04 1.64 1.62 1uj5A1 LEU 83 HB3 0.05 -0.07 -0.02 -0.04 1.64 1.57 1uj5A1 LEU 83 HG 0.06 -0.08 -0.38 -0.04 1.64 1.20 1uj5A1 LEU 83 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 1uj5A1 LEU 83 HD23 0.09 0.03 -0.25 -0.04 0.89 0.72 1uj5A1 ALA 84 H 0.10 0.58 0.33 -0.55 8.40 8.87 1uj5A1 ALA 84 HA 0.05 0.12 0.99 -0.75 4.34 4.74 1uj5A1 ALA 84 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1uj5A1 ILE 85 H 0.07 0.66 0.29 -0.55 8.25 8.72 1uj5A1 ILE 85 HA 0.11 0.42 1.03 -0.75 4.18 4.99 1uj5A1 ILE 85 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 1uj5A1 ILE 85 HG12 0.03 0.07 -0.15 -0.04 1.49 1.40 1uj5A1 ILE 85 HG13 0.06 -0.08 -0.44 -0.04 1.21 0.71 1uj5A1 ILE 85 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1uj5A1 ILE 85 HD13 0.06 0.01 -0.23 -0.04 0.88 0.67 1uj5A1 ASP 86 H 0.11 0.65 0.37 -0.55 8.40 8.98 1uj5A1 ASP 86 HA 0.07 -0.10 0.62 -0.75 4.63 4.46 1uj5A1 ASP 86 HB2 0.13 0.11 -0.44 -0.04 2.71 2.48 1uj5A1 ASP 86 HB3 0.25 0.12 -0.10 -0.04 2.70 2.94 1uj5A1 GLY 87 H 0.02 0.03 0.19 -0.55 8.43 8.13 1uj5A1 GLY 87 HA2 -0.00 0.42 0.92 -0.51 4.01 4.84 1uj5A1 GLY 87 HA3 0.01 -0.13 0.46 -0.51 4.01 3.84 1uj5A1 ALA 88 H -0.03 0.32 0.25 -0.55 8.40 8.40 1uj5A1 ALA 88 HA -0.10 0.01 0.63 -0.75 4.34 4.12 1uj5A1 ALA 88 HB3 -0.09 0.07 -0.11 -0.04 1.41 1.24 1uj5A1 ASP 89 H -0.06 0.59 0.47 -0.55 8.40 8.85 1uj5A1 ASP 89 HA -0.02 0.06 0.77 -0.75 4.63 4.68 1uj5A1 ASP 89 HB2 -0.02 0.17 0.07 -0.04 2.71 2.89 1uj5A1 ASP 89 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 1uj5A1 GLU 90 H -0.03 0.26 0.27 -0.55 8.60 8.55 1uj5A1 GLU 90 HA -0.02 0.39 0.76 -0.75 4.29 4.66 1uj5A1 GLU 90 HB2 -0.00 -0.14 0.08 -0.04 2.09 1.98 1uj5A1 GLU 90 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 1uj5A1 GLU 90 HG2 -0.01 0.18 0.05 -0.04 2.34 2.52 1uj5A1 GLU 90 HG3 -0.01 0.01 -0.46 -0.04 2.34 1.85 1uj5A1 ILE 91 H -0.03 0.76 0.14 -0.55 8.25 8.57 1uj5A1 ILE 91 HA -0.03 0.24 0.87 -0.75 4.18 4.50 1uj5A1 ILE 91 HB -0.04 -0.04 -0.13 -0.04 1.89 1.64 1uj5A1 ILE 91 HG12 -0.07 0.05 -0.29 -0.04 1.49 1.14 1uj5A1 ILE 91 HG13 -0.04 -0.11 -0.59 -0.04 1.21 0.43 1uj5A1 ILE 91 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.62 1uj5A1 ILE 91 HD13 -0.05 -0.01 -0.30 -0.04 0.88 0.47 1uj5A1 ALA 92 H -0.02 0.67 0.19 -0.55 8.40 8.69 1uj5A1 ALA 92 HA -0.02 0.42 0.95 -0.75 4.34 4.94 1uj5A1 ALA 92 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 1uj5A1 PRO 93 HA -0.02 0.00 0.47 -0.51 4.44 4.38 1uj5A1 PRO 93 HB2 -0.01 0.03 0.12 -0.04 2.28 2.37 1uj5A1 PRO 93 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1uj5A1 PRO 93 HG2 -0.01 0.07 0.17 -0.04 2.03 2.22 1uj5A1 PRO 93 HG3 -0.02 0.00 0.13 -0.04 2.03 2.10 1uj5A1 PRO 93 HD2 -0.01 0.20 0.21 -0.04 3.68 4.04 1uj5A1 PRO 93 HD3 -0.01 0.35 0.32 -0.04 3.65 4.26 1uj5A1 GLY 94 H -0.02 0.24 0.23 -0.55 8.43 8.33 1uj5A1 GLY 94 HA2 -0.01 0.42 0.41 -0.51 4.01 4.31 1uj5A1 GLY 94 HA3 -0.01 0.05 0.65 -0.51 4.01 4.19 1uj5A1 LEU 95 H -0.03 0.20 -0.20 -0.55 8.37 7.80 1uj5A1 LEU 95 HA -0.04 0.05 0.20 -0.75 4.35 3.80 1uj5A1 LEU 95 HB2 -0.05 0.25 -0.01 -0.04 1.64 1.79 1uj5A1 LEU 95 HB3 -0.09 -0.10 0.04 -0.04 1.64 1.45 1uj5A1 LEU 95 HG -0.05 -0.02 -0.76 -0.04 1.64 0.77 1uj5A1 LEU 95 HD13 -0.10 0.08 -0.43 -0.04 0.93 0.44 1uj5A1 LEU 95 HD23 -0.06 -0.01 -0.25 -0.04 0.89 0.53 1uj5A1 ALA 96 H -0.01 0.30 -0.23 -0.55 8.40 7.91 1uj5A1 ALA 96 HA 0.03 0.10 0.71 -0.75 4.34 4.43 1uj5A1 ALA 96 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1uj5A1 LEU 97 H 0.09 0.62 0.32 -0.55 8.37 8.85 1uj5A1 LEU 97 HA -0.00 0.32 1.14 -0.75 4.35 5.06 1uj5A1 LEU 97 HB2 -0.03 -0.10 -0.04 -0.04 1.64 1.43 1uj5A1 LEU 97 HB3 -0.07 0.01 0.14 -0.04 1.64 1.68 1uj5A1 LEU 97 HG 0.03 0.19 -0.09 -0.04 1.64 1.74 1uj5A1 LEU 97 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.72 1uj5A1 LEU 97 HD23 -0.08 0.00 -0.29 -0.04 0.89 0.48 1uj5A1 ILE 98 H -0.02 0.40 0.35 -0.55 8.25 8.44 1uj5A1 ILE 98 HA 0.08 0.36 0.94 -0.75 4.18 4.80 1uj5A1 ILE 98 HB 0.01 -0.10 0.17 -0.04 1.89 1.93 1uj5A1 ILE 98 HG12 0.05 0.06 -0.01 -0.04 1.49 1.55 1uj5A1 ILE 98 HG13 0.03 -0.05 -0.20 -0.04 1.21 0.95 1uj5A1 ILE 98 HG23 0.03 0.00 -0.08 -0.04 0.93 0.85 1uj5A1 ILE 98 HD13 0.04 0.02 -0.10 -0.04 0.88 0.79 1uj5A1 LYS 99 H 0.07 0.87 0.45 -0.55 8.42 9.25 1uj5A1 LYS 99 HA -0.09 -0.05 0.92 -0.75 4.32 4.34 1uj5A1 LYS 99 HB2 -0.68 0.14 0.03 -0.04 1.87 1.32 1uj5A1 LYS 99 HB3 -0.28 -0.14 0.10 -0.04 1.79 1.43 1uj5A1 LYS 99 HG2 -0.25 -0.07 0.18 -0.04 1.46 1.27 1uj5A1 LYS 99 HG3 -0.40 -0.01 -0.31 -0.04 1.46 0.69 1uj5A1 LYS 99 HD2 -0.34 0.13 -0.04 -0.04 1.69 1.41 1uj5A1 LYS 99 HD3 -1.92 0.04 -0.11 -0.04 1.68 -0.35 1uj5A1 LYS 99 HE2 -0.29 0.06 -0.09 -0.04 2.99 2.63 1uj5A1 LYS 99 HE3 -0.51 -0.11 -0.07 -0.04 2.99 2.26 1uj5A1 GLY 100 H -0.03 0.06 0.16 -0.55 8.43 8.08 1uj5A1 GLY 100 HA2 0.05 -0.19 0.32 -0.51 4.01 3.68 1uj5A1 GLY 100 HA3 0.07 0.41 0.97 -0.51 4.01 4.95 1uj5A1 MET 101 H -0.01 0.15 -0.01 -0.55 8.47 8.06 1uj5A1 MET 101 HA -0.03 0.18 0.38 -0.75 4.52 4.30 1uj5A1 MET 101 HB2 -0.01 0.10 0.07 -0.04 2.15 2.27 1uj5A1 MET 101 HB3 -0.02 -0.10 0.06 -0.04 2.03 1.94 1uj5A1 MET 101 HG2 -0.04 -0.01 -0.16 -0.04 2.63 2.39 1uj5A1 MET 101 HG3 -0.03 0.07 0.06 -0.04 2.56 2.61 1uj5A1 MET 101 HE3 -0.01 -0.02 -0.03 -0.04 2.10 1.99 1uj5A1 GLY 102 H -0.01 -0.10 -0.31 -0.55 8.43 7.46 1uj5A1 GLY 102 HA2 -0.03 0.22 0.46 -0.51 4.01 4.15 1uj5A1 GLY 102 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.63 1uj5A1 GLY 103 H 0.01 0.45 -0.52 -0.55 8.43 7.82 1uj5A1 GLY 103 HA2 0.08 0.12 0.25 -0.51 4.01 3.95 1uj5A1 GLY 103 HA3 0.12 0.19 0.42 -0.51 4.01 4.23 1uj5A1 ALA 104 H 0.07 -0.01 -0.28 -0.55 8.40 7.63 1uj5A1 ALA 104 HA 0.10 0.21 0.93 -0.75 4.34 4.82 1uj5A1 ALA 104 HB3 0.06 0.07 0.02 -0.04 1.41 1.52 1uj5A1 LEU 105 H 0.11 0.13 -0.22 -0.55 8.37 7.84 1uj5A1 LEU 105 HA 0.21 0.04 0.23 -0.75 4.35 4.08 1uj5A1 LEU 105 HB2 0.30 0.20 -0.16 -0.04 1.64 1.93 1uj5A1 LEU 105 HB3 0.16 -0.11 -0.11 -0.04 1.64 1.54 1uj5A1 LEU 105 HG 0.12 -0.13 -0.13 -0.04 1.64 1.46 1uj5A1 LEU 105 HD13 0.10 0.08 -0.45 -0.04 0.93 0.62 1uj5A1 LEU 105 HD23 0.11 0.02 -0.26 -0.04 0.89 0.72 1uj5A1 LEU 106 H 0.12 0.06 -0.30 -0.55 8.37 7.70 1uj5A1 LEU 106 HA 0.06 0.17 0.33 -0.75 4.35 4.16 1uj5A1 LEU 106 HB2 0.10 0.01 0.00 -0.04 1.64 1.71 1uj5A1 LEU 106 HB3 0.10 -0.11 0.06 -0.04 1.64 1.64 1uj5A1 LEU 106 HG 0.07 0.03 -0.27 -0.04 1.64 1.43 1uj5A1 LEU 106 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1uj5A1 LEU 106 HD23 0.15 -0.00 -0.07 -0.04 0.89 0.93 1uj5A1 ARG 107 H 0.08 0.08 -0.04 -0.55 8.46 8.03 1uj5A1 ARG 107 HA 0.03 0.12 0.49 -0.75 4.34 4.23 1uj5A1 ARG 107 HB2 0.05 0.24 0.17 -0.04 1.90 2.31 1uj5A1 ARG 107 HB3 0.03 0.06 0.05 -0.04 1.80 1.89 1uj5A1 ARG 107 HG2 0.04 0.07 -0.02 -0.04 1.67 1.72 1uj5A1 ARG 107 HG3 0.05 -0.16 0.04 -0.04 1.67 1.56 1uj5A1 ARG 107 HD2 0.03 -0.09 -0.11 -0.04 3.22 3.01 1uj5A1 ARG 107 HD3 0.02 0.11 -0.11 -0.04 3.22 3.21 1uj5A1 GLU 108 H 0.10 0.36 -0.23 -0.55 8.60 8.28 1uj5A1 GLU 108 HA 0.03 0.04 0.41 -0.75 4.29 4.02 1uj5A1 GLU 108 HB2 0.21 0.06 0.04 -0.04 2.09 2.35 1uj5A1 GLU 108 HB3 0.07 0.00 -0.05 -0.04 1.99 1.97 1uj5A1 GLU 108 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.29 1uj5A1 GLU 108 HG3 0.06 0.31 0.03 -0.04 2.34 2.71 1uj5A1 LYS 109 H 0.16 0.53 -0.15 -0.55 8.42 8.41 1uj5A1 LYS 109 HA 0.03 0.03 0.37 -0.75 4.32 3.99 1uj5A1 LYS 109 HB2 -0.40 -0.01 0.08 -0.04 1.87 1.50 1uj5A1 LYS 109 HB3 -0.12 0.07 0.12 -0.04 1.79 1.82 1uj5A1 LYS 109 HG2 -0.23 0.04 -0.15 -0.04 1.46 1.07 1uj5A1 LYS 109 HG3 -0.60 -0.04 0.01 -0.04 1.46 0.79 1uj5A1 LYS 109 HD2 -0.22 -0.03 0.01 -0.04 1.69 1.41 1uj5A1 LYS 109 HD3 -0.32 0.02 0.00 -0.04 1.68 1.35 1uj5A1 LYS 109 HE2 -1.41 -0.06 -0.04 -0.04 2.99 1.43 1uj5A1 LYS 109 HE3 -0.77 -0.01 -0.01 -0.04 2.99 2.16 1uj5A1 ILE 110 H -0.00 0.45 -0.13 -0.55 8.25 8.02 1uj5A1 ILE 110 HA -0.04 0.06 0.33 -0.75 4.18 3.78 1uj5A1 ILE 110 HB 0.00 -0.03 0.16 -0.04 1.89 1.99 1uj5A1 ILE 110 HG12 -0.01 0.01 0.02 -0.04 1.49 1.47 1uj5A1 ILE 110 HG13 -0.00 0.19 0.10 -0.04 1.21 1.46 1uj5A1 ILE 110 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 1uj5A1 ILE 110 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.74 1uj5A1 VAL 111 H -0.02 0.50 -0.21 -0.55 8.24 7.96 1uj5A1 VAL 111 HA -0.03 0.08 0.36 -0.75 4.13 3.78 1uj5A1 VAL 111 HB -0.03 0.01 0.08 -0.04 2.12 2.14 1uj5A1 VAL 111 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 1uj5A1 VAL 111 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1uj5A1 GLU 112 H -0.11 0.62 -0.09 -0.55 8.60 8.47 1uj5A1 GLU 112 HA -0.29 0.01 0.33 -0.75 4.29 3.59 1uj5A1 GLU 112 HB2 -0.25 0.17 0.08 -0.04 2.09 2.05 1uj5A1 GLU 112 HB3 -1.02 -0.02 -0.10 -0.04 1.99 0.80 1uj5A1 GLU 112 HG2 -1.59 -0.03 -0.13 -0.04 2.34 0.55 1uj5A1 GLU 112 HG3 -0.36 -0.07 -0.10 -0.04 2.34 1.77 1uj5A1 ARG 113 H -0.11 0.58 -0.30 -0.55 8.46 8.08 1uj5A1 ARG 113 HA -0.06 0.01 0.41 -0.75 4.34 3.95 1uj5A1 ARG 113 HB2 -0.10 -0.09 0.08 -0.04 1.90 1.74 1uj5A1 ARG 113 HB3 -0.07 0.16 0.09 -0.04 1.80 1.94 1uj5A1 ARG 113 HG2 -0.05 -0.08 -0.04 -0.04 1.67 1.47 1uj5A1 ARG 113 HG3 -0.03 0.04 -0.26 -0.04 1.67 1.37 1uj5A1 ARG 113 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.13 1uj5A1 ARG 113 HD3 -0.03 0.07 0.17 -0.04 3.22 3.39 1uj5A1 VAL 114 H -0.06 0.31 -0.48 -0.55 8.24 7.46 1uj5A1 VAL 114 HA -0.01 0.23 0.88 -0.75 4.13 4.47 1uj5A1 VAL 114 HB -0.01 0.00 0.13 -0.04 2.12 2.20 1uj5A1 VAL 114 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 1uj5A1 VAL 114 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1uj5A1 ALA 115 H -0.04 0.42 -0.43 -0.55 8.40 7.80 1uj5A1 ALA 115 HA 0.00 0.18 0.75 -0.75 4.34 4.51 1uj5A1 ALA 115 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 1uj5A1 LYS 116 H 0.02 0.59 0.25 -0.55 8.42 8.73 1uj5A1 LYS 116 HA 0.03 -0.00 0.36 -0.75 4.32 3.95 1uj5A1 LYS 116 HB2 0.04 0.27 0.30 -0.04 1.87 2.43 1uj5A1 LYS 116 HB3 0.03 -0.10 0.11 -0.04 1.79 1.79 1uj5A1 LYS 116 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 1uj5A1 LYS 116 HG3 0.02 0.19 0.20 -0.04 1.46 1.82 1uj5A1 LYS 116 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 1uj5A1 LYS 116 HD3 0.02 -0.04 0.02 -0.04 1.68 1.65 1uj5A1 LYS 116 HE2 0.03 -0.15 0.19 -0.04 2.99 3.02 1uj5A1 LYS 116 HE3 0.03 0.13 0.14 -0.04 2.99 3.25 1uj5A1 GLU 117 H 0.06 0.27 -0.15 -0.55 8.60 8.23 1uj5A1 GLU 117 HA 0.07 0.14 0.87 -0.75 4.29 4.61 1uj5A1 GLU 117 HB2 0.06 0.04 -0.04 -0.04 2.09 2.11 1uj5A1 GLU 117 HB3 0.06 0.02 0.20 -0.04 1.99 2.24 1uj5A1 GLU 117 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.24 1uj5A1 GLU 117 HG3 0.01 -0.06 -0.22 -0.04 2.34 2.02 1uj5A1 PHE 118 H 0.14 0.16 0.16 -0.55 8.34 8.24 1uj5A1 PHE 118 HA -0.01 0.17 1.04 -0.75 4.62 5.07 1uj5A1 PHE 118 HB2 0.02 0.20 -0.05 -0.04 3.15 3.28 1uj5A1 PHE 118 HB3 0.01 0.08 0.24 -0.04 3.06 3.35 1uj5A1 PHE 118 HD2 0.02 0.15 -0.48 -0.04 7.28 6.93 1uj5A1 PHE 118 HE2 0.06 -0.07 -0.24 -0.04 7.38 7.09 1uj5A1 PHE 118 HZ -0.08 -0.07 -0.18 -0.04 7.32 6.96 1uj5A1 ILE 119 H 0.15 0.72 0.30 -0.55 8.25 8.87 1uj5A1 ILE 119 HA -0.24 0.29 1.06 -0.75 4.18 4.54 1uj5A1 ILE 119 HB -0.08 -0.01 0.13 -0.04 1.89 1.88 1uj5A1 ILE 119 HG12 -0.29 0.02 -0.17 -0.04 1.49 1.01 1uj5A1 ILE 119 HG13 -0.12 -0.06 -0.21 -0.04 1.21 0.78 1uj5A1 ILE 119 HG23 -0.21 -0.02 -0.25 -0.04 0.93 0.40 1uj5A1 ILE 119 HD13 -0.59 0.01 -0.08 -0.04 0.88 0.18 1uj5A1 VAL 120 H -0.31 0.60 0.44 -0.55 8.24 8.43 1uj5A1 VAL 120 HA -0.15 0.30 0.84 -0.75 4.13 4.37 1uj5A1 VAL 120 HB -0.22 -0.04 0.11 -0.04 2.12 1.93 1uj5A1 VAL 120 HG13 -0.11 -0.01 -0.28 -0.04 0.97 0.52 1uj5A1 VAL 120 HG23 -0.58 0.03 -0.09 -0.04 0.95 0.26 1uj5A1 ILE 121 H -0.03 0.56 0.33 -0.55 8.25 8.56 1uj5A1 ILE 121 HA -0.03 0.38 1.01 -0.75 4.18 4.79 1uj5A1 ILE 121 HB 0.04 -0.04 -0.20 -0.04 1.89 1.64 1uj5A1 ILE 121 HG12 0.03 0.11 -0.16 -0.04 1.49 1.43 1uj5A1 ILE 121 HG13 0.04 -0.17 -0.22 -0.04 1.21 0.82 1uj5A1 ILE 121 HG23 0.00 0.04 -0.24 -0.04 0.93 0.69 1uj5A1 ILE 121 HD13 0.08 -0.01 -0.25 -0.04 0.88 0.66 1uj5A1 ALA 122 H 0.00 0.59 0.32 -0.55 8.40 8.77 1uj5A1 ALA 122 HA 0.04 -0.07 0.48 -0.75 4.34 4.03 1uj5A1 ALA 122 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 1uj5A1 ASP 123 H 0.06 0.07 0.18 -0.55 8.40 8.16 1uj5A1 ASP 123 HA 0.09 0.27 0.71 -0.75 4.63 4.94 1uj5A1 ASP 123 HB2 0.31 0.06 0.21 -0.04 2.71 3.24 1uj5A1 ASP 123 HB3 0.17 -0.02 0.11 -0.04 2.70 2.92 1uj5A1 HIS 124 H 0.16 0.59 0.27 -0.55 8.41 8.88 1uj5A1 HIS 124 HA -0.06 0.08 0.23 -0.75 4.63 4.13 1uj5A1 HIS 124 HB2 -0.06 0.05 0.03 -0.04 3.26 3.24 1uj5A1 HIS 124 HB3 -0.15 0.04 -0.08 -0.04 3.20 2.96 1uj5A1 HIS 124 HD2 -0.16 -0.04 0.22 -0.04 6.97 6.94 1uj5A1 HIS 124 HE1 0.02 0.04 0.01 -0.04 7.75 7.78 1uj5A1 THR 125 H -0.30 0.01 -0.33 -0.55 8.28 7.11 1uj5A1 THR 125 HA -0.31 0.13 0.39 -0.75 4.39 3.85 1uj5A1 THR 125 HB -0.13 0.07 0.12 -0.04 4.32 4.34 1uj5A1 THR 125 HG23 -0.28 -0.02 0.04 -0.04 1.22 0.92 1uj5A1 LYS 126 H -0.06 0.32 -0.45 -0.55 8.42 7.68 1uj5A1 LYS 126 HA -0.04 0.16 0.50 -0.75 4.32 4.18 1uj5A1 LYS 126 HB2 -0.02 0.12 -0.03 -0.04 1.87 1.89 1uj5A1 LYS 126 HB3 -0.03 -0.09 -0.23 -0.04 1.79 1.40 1uj5A1 LYS 126 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.33 1uj5A1 LYS 126 HG3 -0.02 0.15 -0.22 -0.04 1.46 1.32 1uj5A1 LYS 126 HD2 -0.03 0.02 -0.19 -0.04 1.69 1.46 1uj5A1 LYS 126 HD3 -0.00 -0.08 0.04 -0.04 1.68 1.60 1uj5A1 LYS 126 HE2 -0.01 0.09 0.11 -0.04 2.99 3.13 1uj5A1 LYS 126 HE3 0.00 -0.09 0.04 -0.04 2.99 2.90 1uj5A1 LYS 127 H -0.04 0.35 -0.21 -0.55 8.42 7.96 1uj5A1 LYS 127 HA -0.03 0.19 0.53 -0.75 4.32 4.26 1uj5A1 LYS 127 HB2 -0.02 0.03 0.08 -0.04 1.87 1.93 1uj5A1 LYS 127 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1uj5A1 LYS 127 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.32 1uj5A1 LYS 127 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.46 1uj5A1 LYS 127 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1uj5A1 LYS 127 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 1uj5A1 LYS 127 HE2 0.05 -0.05 0.01 -0.04 2.99 2.95 1uj5A1 LYS 127 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1uj5A1 VAL 128 H -0.02 0.65 0.36 -0.55 8.24 8.69 1uj5A1 VAL 128 HA -0.01 0.17 0.75 -0.75 4.13 4.28 1uj5A1 VAL 128 HB -0.01 0.02 0.03 -0.04 2.12 2.13 1uj5A1 VAL 128 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.74 1uj5A1 VAL 128 HG23 -0.01 -0.04 -0.38 -0.04 0.95 0.47 1uj5A1 PRO 129 HA -0.01 0.08 0.55 -0.51 4.44 4.56 1uj5A1 PRO 129 HB2 -0.00 0.04 0.00 -0.04 2.28 2.28 1uj5A1 PRO 129 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1uj5A1 PRO 129 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 1uj5A1 PRO 129 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1uj5A1 PRO 129 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 1uj5A1 PRO 129 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 1uj5A1 VAL 130 H -0.00 0.23 -0.08 -0.55 8.24 7.83 1uj5A1 VAL 130 HA -0.00 0.12 0.61 -0.75 4.13 4.11 1uj5A1 VAL 130 HB 0.00 0.09 -0.13 -0.04 2.12 2.04 1uj5A1 VAL 130 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.78 1uj5A1 VAL 130 HG23 0.00 0.05 -0.12 -0.04 0.95 0.85 1uj5A1 LEU 131 H 0.00 0.18 0.08 -0.55 8.37 8.08 1uj5A1 LEU 131 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 1uj5A1 LEU 131 HB2 0.00 0.04 0.03 -0.04 1.64 1.67 1uj5A1 LEU 131 HB3 0.01 0.00 -0.06 -0.04 1.64 1.56 1uj5A1 LEU 131 HG 0.00 0.02 -0.08 -0.04 1.64 1.54 1uj5A1 LEU 131 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.61 1uj5A1 LEU 131 HD23 0.00 0.05 -0.28 -0.04 0.89 0.63 1uj5A1 GLY 132 H 0.02 0.00 0.14 -0.55 8.43 8.05 1uj5A1 GLY 132 HA2 0.05 0.12 0.24 -0.51 4.01 3.92 1uj5A1 GLY 132 HA3 0.04 0.29 0.79 -0.51 4.01 4.62 1uj5A1 ARG 133 H 0.01 0.02 0.07 -0.55 8.46 8.02 1uj5A1 ARG 133 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1uj5A1 ARG 133 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 1uj5A1 ARG 133 HB3 0.00 -0.07 0.08 -0.04 1.80 1.78 1uj5A1 ARG 133 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.49 1uj5A1 ARG 133 HG3 0.00 -0.00 0.07 -0.04 1.67 1.69 1uj5A1 ARG 133 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1uj5A1 ARG 133 HD3 -0.01 0.03 0.04 -0.04 3.22 3.23 1uj5A1 GLY 134 H 0.02 -0.09 -0.22 -0.55 8.43 7.59 1uj5A1 GLY 134 HA2 0.02 0.23 0.79 -0.51 4.01 4.54 1uj5A1 GLY 134 HA3 0.01 -0.03 0.24 -0.51 4.01 3.73 1uj5A1 PRO 135 HA 0.08 0.21 0.46 -0.51 4.44 4.68 1uj5A1 PRO 135 HB2 0.04 -0.10 -0.38 -0.04 2.28 1.79 1uj5A1 PRO 135 HB3 0.02 0.08 -0.31 -0.04 2.02 1.77 1uj5A1 PRO 135 HG2 0.02 -0.05 -0.14 -0.04 2.03 1.81 1uj5A1 PRO 135 HG3 0.00 0.06 -0.07 -0.04 2.03 1.98 1uj5A1 PRO 135 HD2 0.01 0.03 0.12 -0.04 3.68 3.80 1uj5A1 PRO 135 HD3 0.01 0.17 0.09 -0.04 3.65 3.89 1uj5A1 VAL 136 H 0.16 0.75 0.29 -0.55 8.24 8.89 1uj5A1 VAL 136 HA 0.08 0.13 0.84 -0.75 4.13 4.44 1uj5A1 VAL 136 HB 0.25 0.06 0.19 -0.04 2.12 2.57 1uj5A1 VAL 136 HG13 0.08 0.00 -0.13 -0.04 0.97 0.89 1uj5A1 VAL 136 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 1uj5A1 PRO 137 HA 0.05 0.13 0.50 -0.51 4.44 4.61 1uj5A1 PRO 137 HB2 0.08 -0.04 0.09 -0.04 2.28 2.36 1uj5A1 PRO 137 HB3 0.04 0.07 -0.09 -0.04 2.02 2.00 1uj5A1 PRO 137 HG2 0.03 -0.24 -0.33 -0.04 2.03 1.45 1uj5A1 PRO 137 HG3 0.02 0.08 -0.23 -0.04 2.03 1.86 1uj5A1 PRO 137 HD2 0.08 0.13 0.25 -0.04 3.68 4.10 1uj5A1 PRO 137 HD3 0.05 0.36 0.10 -0.04 3.65 4.12 1uj5A1 VAL 138 H 0.05 0.41 0.25 -0.55 8.24 8.40 1uj5A1 VAL 138 HA 0.07 0.14 1.05 -0.75 4.13 4.63 1uj5A1 VAL 138 HB 0.06 -0.00 0.16 -0.04 2.12 2.30 1uj5A1 VAL 138 HG13 0.04 0.04 -0.13 -0.04 0.97 0.87 1uj5A1 VAL 138 HG23 0.12 0.03 -0.17 -0.04 0.95 0.89 1uj5A1 GLU 139 H 0.05 0.40 0.18 -0.55 8.60 8.68 1uj5A1 GLU 139 HA 0.05 0.23 0.81 -0.75 4.29 4.63 1uj5A1 GLU 139 HB2 0.08 -0.12 0.03 -0.04 2.09 2.03 1uj5A1 GLU 139 HB3 0.01 -0.07 0.11 -0.04 1.99 2.00 1uj5A1 GLU 139 HG2 0.05 0.04 -0.12 -0.04 2.34 2.27 1uj5A1 GLU 139 HG3 0.13 0.25 0.02 -0.04 2.34 2.69 1uj5A1 ILE 140 H 0.01 0.71 0.28 -0.55 8.25 8.70 1uj5A1 ILE 140 HA -0.03 0.33 1.17 -0.75 4.18 4.90 1uj5A1 ILE 140 HB -0.04 -0.14 -0.10 -0.04 1.89 1.56 1uj5A1 ILE 140 HG12 0.01 0.07 -0.28 -0.04 1.49 1.25 1uj5A1 ILE 140 HG13 0.00 -0.03 -0.66 -0.04 1.21 0.48 1uj5A1 ILE 140 HG23 0.03 0.09 -0.16 -0.04 0.93 0.85 1uj5A1 ILE 140 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 1uj5A1 VAL 141 H -0.00 0.80 0.32 -0.55 8.24 8.81 1uj5A1 VAL 141 HA 0.10 0.05 0.53 -0.75 4.13 4.06 1uj5A1 VAL 141 HB 0.09 0.01 0.16 -0.04 2.12 2.34 1uj5A1 VAL 141 HG13 0.17 -0.05 -0.03 -0.04 0.97 1.02 1uj5A1 VAL 141 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 1uj5A1 PRO 142 HA 0.05 0.01 0.44 -0.51 4.44 4.43 1uj5A1 PRO 142 HB2 0.24 -0.03 0.16 -0.04 2.28 2.60 1uj5A1 PRO 142 HB3 0.26 -0.00 0.10 -0.04 2.02 2.34 1uj5A1 PRO 142 HG2 0.31 0.22 0.22 -0.04 2.03 2.74 1uj5A1 PRO 142 HG3 0.25 -0.06 0.18 -0.04 2.03 2.35 1uj5A1 PRO 142 HD2 0.26 0.08 0.30 -0.04 3.68 4.28 1uj5A1 PRO 142 HD3 0.31 0.15 0.45 -0.04 3.65 4.53 1uj5A1 PHE 143 H 0.31 0.14 -0.07 -0.55 8.34 8.16 1uj5A1 PHE 143 HA 0.13 -0.03 0.42 -0.75 4.62 4.39 1uj5A1 PHE 143 HB2 0.08 0.02 0.11 -0.04 3.15 3.31 1uj5A1 PHE 143 HB3 0.06 0.04 0.06 -0.04 3.06 3.18 1uj5A1 PHE 143 HD2 0.05 0.01 -0.10 -0.04 7.28 7.20 1uj5A1 PHE 143 HE2 0.02 0.01 -0.03 -0.04 7.38 7.35 1uj5A1 PHE 143 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1uj5A1 GLY 144 H -0.59 0.11 0.24 -0.55 8.43 7.63 1uj5A1 GLY 144 HA2 -0.43 -0.03 0.38 -0.51 4.01 3.42 1uj5A1 GLY 144 HA3 -0.34 0.12 0.44 -0.51 4.01 3.73 1uj5A1 TYR 145 H 0.12 0.42 -0.12 -0.55 8.29 8.16 1uj5A1 TYR 145 HA -0.06 0.11 0.28 -0.75 4.56 4.13 1uj5A1 TYR 145 HB2 -0.14 -0.06 0.03 -0.04 3.06 2.85 1uj5A1 TYR 145 HB3 -0.09 0.36 0.16 -0.04 2.98 3.37 1uj5A1 TYR 145 HD2 -0.08 0.10 -0.04 -0.04 7.15 7.09 1uj5A1 TYR 145 HE2 0.09 0.01 -0.02 -0.04 6.85 6.89 1uj5A1 ARG 146 H -0.76 0.07 -0.27 -0.55 8.46 6.95 1uj5A1 ARG 146 HA -0.30 0.09 0.39 -0.75 4.34 3.77 1uj5A1 ARG 146 HB2 -0.33 -0.02 0.05 -0.04 1.90 1.55 1uj5A1 ARG 146 HB3 -0.23 0.05 0.01 -0.04 1.80 1.59 1uj5A1 ARG 146 HG2 -0.53 0.04 0.02 -0.04 1.67 1.16 1uj5A1 ARG 146 HG3 -1.15 -0.05 0.04 -0.04 1.67 0.47 1uj5A1 ARG 146 HD2 -0.23 -0.01 0.01 -0.04 3.22 2.96 1uj5A1 ARG 146 HD3 -0.16 0.03 0.01 -0.04 3.22 3.06 1uj5A1 ALA 147 H -0.18 0.24 -0.14 -0.55 8.40 7.77 1uj5A1 ALA 147 HA -0.07 0.07 0.48 -0.75 4.34 4.06 1uj5A1 ALA 147 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 1uj5A1 THR 148 H -0.05 0.35 -0.21 -0.55 8.28 7.82 1uj5A1 THR 148 HA -0.01 0.03 0.40 -0.75 4.39 4.06 1uj5A1 THR 148 HB 0.02 0.12 0.07 -0.04 4.32 4.50 1uj5A1 THR 148 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 1uj5A1 LEU 149 H -0.02 0.57 -0.14 -0.55 8.37 8.24 1uj5A1 LEU 149 HA 0.00 0.01 0.35 -0.75 4.35 3.96 1uj5A1 LEU 149 HB2 -0.02 0.14 0.14 -0.04 1.64 1.86 1uj5A1 LEU 149 HB3 -0.00 -0.00 -0.05 -0.04 1.64 1.55 1uj5A1 LEU 149 HG 0.08 0.15 0.00 -0.04 1.64 1.83 1uj5A1 LEU 149 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.91 1uj5A1 LEU 149 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1uj5A1 LYS 150 H -0.04 0.40 -0.25 -0.55 8.42 7.98 1uj5A1 LYS 150 HA -0.02 0.02 0.41 -0.75 4.32 3.97 1uj5A1 LYS 150 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 1uj5A1 LYS 150 HB3 -0.03 0.15 0.19 -0.04 1.79 2.05 1uj5A1 LYS 150 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.36 1uj5A1 LYS 150 HG3 -0.02 0.02 -0.22 -0.04 1.46 1.21 1uj5A1 LYS 150 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.65 1uj5A1 LYS 150 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1uj5A1 LYS 150 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 1uj5A1 LYS 150 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1uj5A1 ALA 151 H -0.01 0.52 -0.17 -0.55 8.40 8.19 1uj5A1 ALA 151 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1uj5A1 ALA 151 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1uj5A1 ILE 152 H 0.01 0.53 -0.19 -0.55 8.25 8.05 1uj5A1 ILE 152 HA 0.08 0.06 0.38 -0.75 4.18 3.95 1uj5A1 ILE 152 HB 0.00 0.10 0.10 -0.04 1.89 2.06 1uj5A1 ILE 152 HG12 0.07 -0.01 -0.03 -0.04 1.49 1.48 1uj5A1 ILE 152 HG13 0.03 0.24 0.03 -0.04 1.21 1.47 1uj5A1 ILE 152 HG23 0.04 -0.04 -0.18 -0.04 0.93 0.71 1uj5A1 ILE 152 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.69 1uj5A1 ALA 153 H -0.02 0.68 -0.16 -0.55 8.40 8.35 1uj5A1 ALA 153 HA -0.09 -0.15 0.42 -0.75 4.34 3.77 1uj5A1 ALA 153 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 1uj5A1 ASP 154 H -0.00 0.54 -0.26 -0.55 8.40 8.13 1uj5A1 ASP 154 HA -0.00 0.02 0.44 -0.75 4.63 4.33 1uj5A1 ASP 154 HB2 0.01 0.15 0.14 -0.04 2.71 2.97 1uj5A1 ASP 154 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 1uj5A1 LEU 155 H 0.05 0.36 -0.42 -0.55 8.37 7.81 1uj5A1 LEU 155 HA 0.08 0.07 0.60 -0.75 4.35 4.35 1uj5A1 LEU 155 HB2 0.25 0.11 0.06 -0.04 1.64 2.02 1uj5A1 LEU 155 HB3 0.24 -0.07 0.07 -0.04 1.64 1.84 1uj5A1 LEU 155 HG 0.07 0.17 -0.00 -0.04 1.64 1.83 1uj5A1 LEU 155 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1uj5A1 LEU 155 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1uj5A1 GLY 156 H -0.01 0.34 -0.55 -0.55 8.43 7.67 1uj5A1 GLY 156 HA2 -0.06 0.02 0.31 -0.51 4.01 3.77 1uj5A1 GLY 156 HA3 0.02 0.11 0.63 -0.51 4.01 4.25 1uj5A1 GLY 157 H -0.25 0.34 0.06 -0.55 8.43 8.03 1uj5A1 GLY 157 HA2 -2.02 0.17 0.26 -0.51 4.01 1.91 1uj5A1 GLY 157 HA3 -0.96 -0.02 0.08 -0.51 4.01 2.61 1uj5A1 GLU 158 H -0.22 0.10 -0.24 -0.55 8.60 7.69 1uj5A1 GLU 158 HA -0.11 -0.00 0.28 -0.75 4.29 3.70 1uj5A1 GLU 158 HB2 -0.15 0.14 -0.10 -0.04 2.09 1.94 1uj5A1 GLU 158 HB3 -0.08 -0.06 0.15 -0.04 1.99 1.96 1uj5A1 GLU 158 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.21 1uj5A1 GLU 158 HG3 -0.12 0.07 -0.06 -0.04 2.34 2.20 1uj5A1 PRO 159 HA -0.06 0.16 0.38 -0.51 4.44 4.42 1uj5A1 PRO 159 HB2 -0.02 -0.07 -0.17 -0.04 2.28 1.98 1uj5A1 PRO 159 HB3 -0.03 0.03 -0.13 -0.04 2.02 1.85 1uj5A1 PRO 159 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.94 1uj5A1 PRO 159 HG3 -0.03 0.15 0.01 -0.04 2.03 2.12 1uj5A1 PRO 159 HD2 -0.08 0.04 0.01 -0.04 3.68 3.61 1uj5A1 PRO 159 HD3 -0.13 0.01 -0.49 -0.04 3.65 3.00 1uj5A1 GLU 160 H -0.02 0.44 0.13 -0.55 8.60 8.60 1uj5A1 GLU 160 HA -0.01 0.12 0.87 -0.75 4.29 4.52 1uj5A1 GLU 160 HB2 -0.02 0.01 0.23 -0.04 2.09 2.28 1uj5A1 GLU 160 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.96 1uj5A1 GLU 160 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 1uj5A1 GLU 160 HG3 -0.03 0.18 -0.14 -0.04 2.34 2.31 1uj5A1 LEU 161 H 0.00 0.16 0.07 -0.55 8.37 8.06 1uj5A1 LEU 161 HA -0.06 0.04 0.55 -0.75 4.35 4.12 1uj5A1 LEU 161 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1uj5A1 LEU 161 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 1uj5A1 LEU 161 HG -0.45 0.06 0.00 -0.04 1.64 1.21 1uj5A1 LEU 161 HD13 -0.19 0.01 -0.11 -0.04 0.93 0.60 1uj5A1 LEU 161 HD23 -0.54 -0.01 -0.03 -0.04 0.89 0.27 1uj5A1 ARG 162 H -0.04 0.82 0.56 -0.55 8.46 9.25 1uj5A1 ARG 162 HA -0.02 0.04 0.56 -0.75 4.34 4.17 1uj5A1 ARG 162 HB2 -0.05 0.00 0.16 -0.04 1.90 1.97 1uj5A1 ARG 162 HB3 0.03 -0.09 0.19 -0.04 1.80 1.89 1uj5A1 ARG 162 HG2 -0.16 0.09 -0.06 -0.04 1.67 1.50 1uj5A1 ARG 162 HG3 -0.12 0.00 0.09 -0.04 1.67 1.61 1uj5A1 ARG 162 HD2 -0.70 -0.06 -0.06 -0.04 3.22 2.36 1uj5A1 ARG 162 HD3 -0.49 0.02 -0.03 -0.04 3.22 2.69 1uj5A1 MET 163 H 0.02 0.15 0.26 -0.55 8.47 8.35 1uj5A1 MET 163 HA 0.14 0.12 0.98 -0.75 4.52 5.01 1uj5A1 MET 163 HB2 0.04 -0.07 0.08 -0.04 2.15 2.16 1uj5A1 MET 163 HB3 0.06 0.19 -0.06 -0.04 2.03 2.18 1uj5A1 MET 163 HG2 0.08 0.13 -0.15 -0.04 2.63 2.65 1uj5A1 MET 163 HG3 0.06 -0.01 -0.06 -0.04 2.56 2.51 1uj5A1 MET 163 HE3 -0.02 0.03 -0.38 -0.04 2.10 1.68 1uj5A1 ASP 164 H 0.12 0.90 -0.06 -0.55 8.40 8.81 1uj5A1 ASP 164 HA 0.10 0.09 0.76 -0.75 4.63 4.83 1uj5A1 ASP 164 HB2 0.32 -0.06 -0.11 -0.04 2.71 2.81 1uj5A1 ASP 164 HB3 0.16 0.14 -0.05 -0.04 2.70 2.92 1uj5A1 GLY 165 H 0.04 0.18 -0.06 -0.55 8.43 8.04 1uj5A1 GLY 165 HA2 0.02 0.04 0.30 -0.51 4.01 3.87 1uj5A1 GLY 165 HA3 0.03 0.06 0.66 -0.51 4.01 4.25 1uj5A1 ASP 166 H 0.01 0.14 0.20 -0.55 8.40 8.20 1uj5A1 ASP 166 HA -0.01 0.12 0.54 -0.75 4.63 4.52 1uj5A1 ASP 166 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 1uj5A1 ASP 166 HB3 -0.03 0.01 0.09 -0.04 2.70 2.73 1uj5A1 GLU 167 H 0.01 0.17 -0.25 -0.55 8.60 7.99 1uj5A1 GLU 167 HA -0.14 0.21 0.94 -0.75 4.29 4.54 1uj5A1 GLU 167 HB2 0.07 0.12 0.04 -0.04 2.09 2.28 1uj5A1 GLU 167 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 1uj5A1 GLU 167 HG2 -0.04 0.04 -0.26 -0.04 2.34 2.04 1uj5A1 GLU 167 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.22 1uj5A1 PHE 168 H -0.08 0.08 0.12 -0.55 8.34 7.91 1uj5A1 PHE 168 HA -0.11 0.13 0.50 -0.75 4.62 4.38 1uj5A1 PHE 168 HB2 -0.23 -0.05 0.06 -0.04 3.15 2.90 1uj5A1 PHE 168 HB3 -0.60 0.11 -0.01 -0.04 3.06 2.52 1uj5A1 PHE 168 HD2 -0.14 0.04 -0.01 -0.04 7.28 7.12 1uj5A1 PHE 168 HE2 -0.24 -0.00 -0.02 -0.04 7.38 7.08 1uj5A1 PHE 168 HZ -0.19 -0.02 -0.01 -0.04 7.32 7.06 1uj5A1 TYR 169 H 0.08 0.49 0.25 -0.55 8.29 8.56 1uj5A1 TYR 169 HA 0.04 0.09 0.59 -0.75 4.56 4.52 1uj5A1 TYR 169 HB2 -0.00 0.01 -0.40 -0.04 3.06 2.63 1uj5A1 TYR 169 HB3 -0.07 0.05 -0.04 -0.04 2.98 2.88 1uj5A1 TYR 169 HD2 -0.01 -0.04 -0.12 -0.04 7.15 6.94 1uj5A1 TYR 169 HE2 0.03 -0.06 -0.10 -0.04 6.85 6.68 1uj5A1 PHE 170 H -0.38 0.19 0.13 -0.55 8.34 7.72 1uj5A1 PHE 170 HA -0.26 0.40 0.96 -0.75 4.62 4.97 1uj5A1 PHE 170 HB2 -0.19 -0.04 0.05 -0.04 3.15 2.94 1uj5A1 PHE 170 HB3 -0.17 0.02 -0.05 -0.04 3.06 2.81 1uj5A1 PHE 170 HD2 -0.05 0.03 -0.32 -0.04 7.28 6.90 1uj5A1 PHE 170 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.29 1uj5A1 PHE 170 HZ 0.12 -0.04 -0.05 -0.04 7.32 7.31 1uj5A1 THR 171 H -0.06 0.56 0.26 -0.55 8.28 8.49 1uj5A1 THR 171 HA -0.08 0.16 0.58 -0.75 4.39 4.30 1uj5A1 THR 171 HB 0.09 -0.11 0.22 -0.04 4.32 4.48 1uj5A1 THR 171 HG23 0.19 0.08 -0.03 -0.04 1.22 1.42 1uj5A1 ASP 172 H 0.04 0.15 0.22 -0.55 8.40 8.26 1uj5A1 ASP 172 HA -0.02 0.13 0.43 -0.75 4.63 4.42 1uj5A1 ASP 172 HB2 0.03 -0.03 0.17 -0.04 2.71 2.83 1uj5A1 ASP 172 HB3 0.00 0.10 0.04 -0.04 2.70 2.80 1uj5A1 GLY 173 H -0.00 -0.03 -0.21 -0.55 8.43 7.64 1uj5A1 GLY 173 HA2 -0.08 0.16 0.41 -0.51 4.01 4.00 1uj5A1 GLY 173 HA3 -0.08 -0.01 0.24 -0.51 4.01 3.65 1uj5A1 GLY 174 H -0.11 0.47 -0.67 -0.55 8.43 7.57 1uj5A1 GLY 174 HA2 -0.05 0.06 0.23 -0.51 4.01 3.75 1uj5A1 GLY 174 HA3 -0.18 0.11 0.47 -0.51 4.01 3.90 1uj5A1 HIS 175 H -0.04 -0.11 -0.01 -0.55 8.41 7.70 1uj5A1 HIS 175 HA 0.12 0.27 1.04 -0.75 4.63 5.31 1uj5A1 HIS 175 HB2 0.04 -0.16 -0.03 -0.04 3.26 3.07 1uj5A1 HIS 175 HB3 0.03 0.29 0.07 -0.04 3.20 3.54 1uj5A1 HIS 175 HD2 0.07 0.03 -0.07 -0.04 6.97 6.96 1uj5A1 HIS 175 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.65 1uj5A1 LEU 176 H 0.03 0.60 0.32 -0.55 8.37 8.77 1uj5A1 LEU 176 HA -0.32 0.37 0.78 -0.75 4.35 4.43 1uj5A1 LEU 176 HB2 -0.19 -0.01 0.01 -0.04 1.64 1.40 1uj5A1 LEU 176 HB3 -0.39 -0.03 0.14 -0.04 1.64 1.31 1uj5A1 LEU 176 HG -0.24 0.00 0.01 -0.04 1.64 1.37 1uj5A1 LEU 176 HD13 -0.87 -0.00 -0.01 -0.04 0.93 0.01 1uj5A1 LEU 176 HD23 -0.90 0.00 -0.06 -0.04 0.89 -0.11 1uj5A1 ILE 177 H -0.06 0.29 0.26 -0.55 8.25 8.20 1uj5A1 ILE 177 HA 0.03 0.32 0.94 -0.75 4.18 4.71 1uj5A1 ILE 177 HB 0.18 0.00 0.05 -0.04 1.89 2.08 1uj5A1 ILE 177 HG12 0.11 0.02 -0.12 -0.04 1.49 1.45 1uj5A1 ILE 177 HG13 0.19 0.03 -0.41 -0.04 1.21 0.98 1uj5A1 ILE 177 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 1uj5A1 ILE 177 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.95 1uj5A1 ALA 178 H 0.01 0.73 0.29 -0.55 8.40 8.89 1uj5A1 ALA 178 HA -0.02 0.23 0.97 -0.75 4.34 4.76 1uj5A1 ALA 178 HB3 -0.01 -0.00 -0.11 -0.04 1.41 1.25 1uj5A1 ASP 179 H -0.01 0.61 0.24 -0.55 8.40 8.70 1uj5A1 ASP 179 HA 0.03 0.03 0.56 -0.75 4.63 4.49 1uj5A1 ASP 179 HB2 -0.01 0.08 0.18 -0.04 2.71 2.91 1uj5A1 ASP 179 HB3 0.00 0.00 -0.08 -0.04 2.70 2.59 1uj5A1 CYS 180 H 0.07 0.57 0.17 -0.55 8.50 8.76 1uj5A1 CYS 180 HA -0.07 0.29 0.78 -0.75 4.58 4.83 1uj5A1 CYS 180 HB2 0.30 -0.08 0.19 -0.04 2.97 3.34 1uj5A1 CYS 180 HB3 -0.20 0.16 -0.04 -0.04 2.97 2.85 1uj5A1 ARG 181 H -0.10 0.49 0.06 -0.55 8.46 8.35 1uj5A1 ARG 181 HA 0.02 -0.03 0.51 -0.75 4.34 4.08 1uj5A1 ARG 181 HB2 -0.07 0.04 0.14 -0.04 1.90 1.97 1uj5A1 ARG 181 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 1uj5A1 ARG 181 HG2 -0.05 0.22 0.11 -0.04 1.67 1.92 1uj5A1 ARG 181 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.60 1uj5A1 ARG 181 HD2 0.00 -0.10 -0.23 -0.04 3.22 2.85 1uj5A1 ARG 181 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07 1uj5A1 PHE 182 H 0.22 0.20 0.16 -0.55 8.34 8.37 1uj5A1 PHE 182 HA 0.01 0.33 0.67 -0.75 4.62 4.87 1uj5A1 PHE 182 HB2 0.01 -0.04 0.02 -0.04 3.15 3.10 1uj5A1 PHE 182 HB3 0.01 0.01 -0.09 -0.04 3.06 2.94 1uj5A1 PHE 182 HD2 0.01 0.06 -0.10 -0.04 7.28 7.22 1uj5A1 PHE 182 HE2 0.01 0.04 -0.23 -0.04 7.38 7.15 1uj5A1 PHE 182 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.16 1uj5A1 GLY 183 H 0.10 -0.04 -0.09 -0.55 8.43 7.86 1uj5A1 GLY 183 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 1uj5A1 GLY 183 HA3 0.06 0.13 0.56 -0.51 4.01 4.24 1uj5A1 PRO 184 HA 0.03 0.12 0.41 -0.51 4.44 4.49 1uj5A1 PRO 184 HB2 0.02 -0.02 -0.12 -0.04 2.28 2.12 1uj5A1 PRO 184 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.96 1uj5A1 PRO 184 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 1uj5A1 PRO 184 HG3 0.02 -0.00 0.03 -0.04 2.03 2.04 1uj5A1 PRO 184 HD2 0.04 0.12 0.21 -0.04 3.68 4.00 1uj5A1 PRO 184 HD3 0.03 0.09 0.10 -0.04 3.65 3.83 1uj5A1 ILE 185 H 0.02 0.80 0.22 -0.55 8.25 8.74 1uj5A1 ILE 185 HA 0.01 0.16 0.78 -0.75 4.18 4.37 1uj5A1 ILE 185 HB -0.01 -0.06 0.02 -0.04 1.89 1.80 1uj5A1 ILE 185 HG12 -0.04 0.05 -0.21 -0.04 1.49 1.25 1uj5A1 ILE 185 HG13 0.03 0.26 -0.22 -0.04 1.21 1.25 1uj5A1 ILE 185 HG23 -0.05 -0.04 -0.34 -0.04 0.93 0.46 1uj5A1 ILE 185 HD13 -0.03 -0.05 -0.16 -0.04 0.88 0.60 1uj5A1 GLY 186 H 0.00 0.24 0.08 -0.55 8.43 8.21 1uj5A1 GLY 186 HA2 0.00 0.11 0.43 -0.51 4.01 4.04 1uj5A1 GLY 186 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1uj5A1 ASP 187 H -0.02 0.10 -0.21 -0.55 8.40 7.72 1uj5A1 ASP 187 HA -0.01 0.26 0.81 -0.75 4.63 4.94 1uj5A1 ASP 187 HB2 -0.01 0.12 -0.10 -0.04 2.71 2.69 1uj5A1 ASP 187 HB3 -0.02 0.01 0.12 -0.04 2.70 2.78 1uj5A1 PRO 188 HA -0.03 0.07 0.31 -0.51 4.44 4.28 1uj5A1 PRO 188 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.26 1uj5A1 PRO 188 HB3 -0.00 0.04 -0.02 -0.04 2.02 1.99 1uj5A1 PRO 188 HG2 -0.00 0.09 0.02 -0.04 2.03 2.09 1uj5A1 PRO 188 HG3 -0.01 0.09 -0.02 -0.04 2.03 2.06 1uj5A1 PRO 188 HD2 -0.01 0.10 0.09 -0.04 3.68 3.83 1uj5A1 PRO 188 HD3 -0.01 0.34 -0.40 -0.04 3.65 3.54 1uj5A1 LEU 189 H -0.00 0.18 -0.14 -0.55 8.37 7.86 1uj5A1 LEU 189 HA 0.03 0.09 0.41 -0.75 4.35 4.13 1uj5A1 LEU 189 HB2 0.00 0.03 0.06 -0.04 1.64 1.68 1uj5A1 LEU 189 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 1uj5A1 LEU 189 HG 0.03 -0.00 -0.21 -0.04 1.64 1.42 1uj5A1 LEU 189 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1uj5A1 LEU 189 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1uj5A1 GLY 190 H -0.00 0.07 -0.29 -0.55 8.43 7.66 1uj5A1 GLY 190 HA2 -0.01 0.06 0.38 -0.51 4.01 3.94 1uj5A1 GLY 190 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 1uj5A1 LEU 191 H -0.05 0.57 -0.09 -0.55 8.37 8.26 1uj5A1 LEU 191 HA -0.11 0.07 0.39 -0.75 4.35 3.95 1uj5A1 LEU 191 HB2 -0.17 -0.01 0.03 -0.04 1.64 1.44 1uj5A1 LEU 191 HB3 -0.14 0.04 0.06 -0.04 1.64 1.57 1uj5A1 LEU 191 HG -0.37 -0.04 -0.26 -0.04 1.64 0.93 1uj5A1 LEU 191 HD13 -0.58 0.00 -0.01 -0.04 0.93 0.30 1uj5A1 LEU 191 HD23 -0.73 0.00 -0.10 -0.04 0.89 0.02 1uj5A1 HIS 192 H 0.05 0.51 -0.17 -0.55 8.41 8.25 1uj5A1 HIS 192 HA -0.07 -0.03 0.40 -0.75 4.63 4.17 1uj5A1 HIS 192 HB2 -0.05 -0.04 0.12 -0.04 3.26 3.25 1uj5A1 HIS 192 HB3 -0.05 0.12 0.20 -0.04 3.20 3.43 1uj5A1 HIS 192 HD2 -0.05 0.02 -0.07 -0.04 6.97 6.83 1uj5A1 HIS 192 HE1 -0.09 -0.09 0.06 -0.04 7.75 7.58 1uj5A1 ARG 193 H -0.01 0.55 -0.14 -0.55 8.46 8.31 1uj5A1 ARG 193 HA -0.23 0.03 0.46 -0.75 4.34 3.85 1uj5A1 ARG 193 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1uj5A1 ARG 193 HB3 -0.05 -0.03 0.02 -0.04 1.80 1.71 1uj5A1 ARG 193 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1uj5A1 ARG 193 HG3 0.08 0.09 0.08 -0.04 1.67 1.88 1uj5A1 ARG 193 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 1uj5A1 ARG 193 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1uj5A1 ALA 194 H -0.07 0.44 -0.21 -0.55 8.40 8.02 1uj5A1 ALA 194 HA -0.04 0.02 0.41 -0.75 4.34 3.97 1uj5A1 ALA 194 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1uj5A1 LEU 195 H -0.11 0.46 -0.22 -0.55 8.37 7.96 1uj5A1 LEU 195 HA -0.01 0.03 0.46 -0.75 4.35 4.07 1uj5A1 LEU 195 HB2 -0.10 0.09 0.15 -0.04 1.64 1.74 1uj5A1 LEU 195 HB3 -0.02 -0.06 -0.08 -0.04 1.64 1.44 1uj5A1 LEU 195 HG -0.08 0.09 -0.00 -0.04 1.64 1.60 1uj5A1 LEU 195 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 1uj5A1 LEU 195 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 1uj5A1 LEU 196 H -0.24 0.59 -0.04 -0.55 8.37 8.14 1uj5A1 LEU 196 HA -0.12 0.04 0.22 -0.75 4.35 3.73 1uj5A1 LEU 196 HB2 -0.50 0.09 0.11 -0.04 1.64 1.30 1uj5A1 LEU 196 HB3 -0.20 0.02 0.01 -0.04 1.64 1.43 1uj5A1 LEU 196 HG -0.10 0.07 -0.04 -0.04 1.64 1.53 1uj5A1 LEU 196 HD13 -0.10 0.00 -0.11 -0.04 0.93 0.67 1uj5A1 LEU 196 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.68 1uj5A1 GLU 197 H -0.09 0.36 -0.43 -0.55 8.60 7.89 1uj5A1 GLU 197 HA -0.04 -0.04 0.28 -0.75 4.29 3.73 1uj5A1 GLU 197 HB2 -0.05 0.14 0.13 -0.04 2.09 2.27 1uj5A1 GLU 197 HB3 -0.03 0.16 0.01 -0.04 1.99 2.09 1uj5A1 GLU 197 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.20 1uj5A1 GLU 197 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1uj5A1 ILE 198 H -0.03 0.38 -0.47 -0.55 8.25 7.58 1uj5A1 ILE 198 HA -0.01 -0.01 0.44 -0.75 4.18 3.85 1uj5A1 ILE 198 HB -0.01 0.12 0.13 -0.04 1.89 2.09 1uj5A1 ILE 198 HG12 0.00 -0.06 0.01 -0.04 1.49 1.40 1uj5A1 ILE 198 HG13 -0.01 0.22 0.11 -0.04 1.21 1.49 1uj5A1 ILE 198 HG23 0.00 -0.10 -0.06 -0.04 0.93 0.74 1uj5A1 ILE 198 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.73 1uj5A1 PRO 199 HA -0.00 0.16 0.40 -0.51 4.44 4.48 1uj5A1 PRO 199 HB2 0.03 -0.10 0.09 -0.04 2.28 2.26 1uj5A1 PRO 199 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1uj5A1 PRO 199 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 1uj5A1 PRO 199 HG3 0.00 0.11 0.14 -0.04 2.03 2.25 1uj5A1 PRO 199 HD2 0.00 -0.04 0.21 -0.04 3.68 3.81 1uj5A1 PRO 199 HD3 -0.00 0.23 0.32 -0.04 3.65 4.15 1uj5A1 GLY 200 H 0.01 0.04 -0.16 -0.55 8.43 7.77 1uj5A1 GLY 200 HA2 0.03 0.05 0.38 -0.51 4.01 3.96 1uj5A1 GLY 200 HA3 0.02 -0.06 0.26 -0.51 4.01 3.73 1uj5A1 VAL 201 H -0.01 0.47 -0.48 -0.55 8.24 7.67 1uj5A1 VAL 201 HA -0.02 0.04 0.78 -0.75 4.13 4.17 1uj5A1 VAL 201 HB -0.03 0.38 0.09 -0.04 2.12 2.52 1uj5A1 VAL 201 HG13 -0.02 -0.05 -0.33 -0.04 0.97 0.53 1uj5A1 VAL 201 HG23 0.01 -0.07 -0.09 -0.04 0.95 0.76 1uj5A1 VAL 202 H -0.07 0.47 0.29 -0.55 8.24 8.39 1uj5A1 VAL 202 HA -0.08 0.19 0.58 -0.75 4.13 4.07 1uj5A1 VAL 202 HB -0.14 -0.13 -0.01 -0.04 2.12 1.80 1uj5A1 VAL 202 HG13 -0.14 -0.02 -0.09 -0.04 0.97 0.68 1uj5A1 VAL 202 HG23 -0.43 0.01 -0.15 -0.04 0.95 0.35 1uj5A1 GLU 203 H -0.02 0.28 0.22 -0.55 8.60 8.53 1uj5A1 GLU 203 HA 0.02 0.20 0.47 -0.75 4.29 4.22 1uj5A1 GLU 203 HB2 0.02 -0.17 -0.21 -0.04 2.09 1.69 1uj5A1 GLU 203 HB3 0.03 0.01 -0.05 -0.04 1.99 1.95 1uj5A1 GLU 203 HG2 -0.00 0.26 0.03 -0.04 2.34 2.58 1uj5A1 GLU 203 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.20 1uj5A1 THR 204 H 0.12 0.28 0.20 -0.55 8.28 8.34 1uj5A1 THR 204 HA 0.09 0.22 1.11 -0.75 4.39 5.06 1uj5A1 THR 204 HB 0.11 0.01 0.16 -0.04 4.32 4.56 1uj5A1 THR 204 HG23 0.03 0.04 -0.14 -0.04 1.22 1.12 1uj5A1 GLY 205 H 0.12 0.52 0.26 -0.55 8.43 8.78 1uj5A1 GLY 205 HA2 0.37 0.01 0.56 -0.51 4.01 4.43 1uj5A1 GLY 205 HA3 0.17 0.24 0.57 -0.51 4.01 4.47 1uj5A1 LEU 206 H 0.11 0.05 -0.50 -0.55 8.37 7.50 1uj5A1 LEU 206 HA 0.14 0.27 0.85 -0.75 4.35 4.85 1uj5A1 LEU 206 HB2 0.02 -0.02 0.12 -0.04 1.64 1.73 1uj5A1 LEU 206 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 1uj5A1 LEU 206 HG 0.05 -0.10 -0.04 -0.04 1.64 1.51 1uj5A1 LEU 206 HD13 -0.01 0.05 -0.03 -0.04 0.93 0.90 1uj5A1 LEU 206 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 1uj5A1 PHE 207 H 0.30 0.70 0.21 -0.55 8.34 9.00 1uj5A1 PHE 207 HA -0.08 0.22 0.83 -0.75 4.62 4.84 1uj5A1 PHE 207 HB2 0.05 -0.08 0.11 -0.04 3.15 3.19 1uj5A1 PHE 207 HB3 0.10 0.03 -0.01 -0.04 3.06 3.14 1uj5A1 PHE 207 HD2 0.05 0.04 -0.46 -0.04 7.28 6.86 1uj5A1 PHE 207 HE2 -0.03 -0.02 -0.22 -0.04 7.38 7.07 1uj5A1 PHE 207 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1uj5A1 VAL 208 H -0.09 0.29 0.02 -0.55 8.24 7.91 1uj5A1 VAL 208 HA 0.03 0.12 0.98 -0.75 4.13 4.51 1uj5A1 VAL 208 HB -0.05 0.06 0.03 -0.04 2.12 2.12 1uj5A1 VAL 208 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 1uj5A1 VAL 208 HG23 -0.02 -0.03 -0.25 -0.04 0.95 0.60 1uj5A1 GLY 209 H 0.03 0.20 0.11 -0.55 8.43 8.23 1uj5A1 GLY 209 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 1uj5A1 GLY 209 HA3 0.02 0.04 0.39 -0.51 4.01 3.94 1uj5A1 MET 210 H 0.11 -0.04 -0.25 -0.55 8.47 7.74 1uj5A1 MET 210 HA 0.13 0.30 0.90 -0.75 4.52 5.10 1uj5A1 MET 210 HB2 0.37 -0.13 -0.12 -0.04 2.15 2.24 1uj5A1 MET 210 HB3 0.32 0.05 -0.17 -0.04 2.03 2.19 1uj5A1 MET 210 HG2 0.03 0.12 -0.13 -0.04 2.63 2.61 1uj5A1 MET 210 HG3 0.04 0.12 -0.40 -0.04 2.56 2.27 1uj5A1 MET 210 HE3 -0.07 0.04 -0.18 -0.04 2.10 1.85 1uj5A1 ALA 211 H 0.11 0.01 0.07 -0.55 8.40 8.05 1uj5A1 ALA 211 HA -0.33 0.09 0.54 -0.75 4.34 3.89 1uj5A1 ALA 211 HB3 -0.37 0.02 0.08 -0.04 1.41 1.09 1uj5A1 THR 212 H -0.07 0.39 0.45 -0.55 8.28 8.50 1uj5A1 THR 212 HA -0.01 0.14 0.69 -0.75 4.39 4.45 1uj5A1 THR 212 HB 0.00 -0.02 0.15 -0.04 4.32 4.40 1uj5A1 THR 212 HG23 0.06 0.09 0.13 -0.04 1.22 1.47 1uj5A1 ARG 213 H -0.19 0.34 0.18 -0.55 8.46 8.25 1uj5A1 ARG 213 HA -0.09 0.17 0.44 -0.75 4.34 4.11 1uj5A1 ARG 213 HB2 -0.08 -0.00 0.10 -0.04 1.90 1.88 1uj5A1 ARG 213 HB3 -0.07 0.21 -0.14 -0.04 1.80 1.76 1uj5A1 ARG 213 HG2 -0.19 -0.07 -0.20 -0.04 1.67 1.16 1uj5A1 ARG 213 HG3 -0.23 -0.06 -0.35 -0.04 1.67 0.99 1uj5A1 ARG 213 HD2 -0.62 -0.02 -0.14 -0.04 3.22 2.40 1uj5A1 ARG 213 HD3 -0.09 0.00 -0.12 -0.04 3.22 2.97 1uj5A1 ALA 214 H -0.10 0.59 0.30 -0.55 8.40 8.65 1uj5A1 ALA 214 HA -0.15 0.18 1.02 -0.75 4.34 4.63 1uj5A1 ALA 214 HB3 -0.11 -0.02 -0.09 -0.04 1.41 1.16 1uj5A1 LEU 215 H -0.09 0.70 0.28 -0.55 8.37 8.72 1uj5A1 LEU 215 HA -0.02 0.26 0.87 -0.75 4.35 4.70 1uj5A1 LEU 215 HB2 -0.02 -0.03 0.19 -0.04 1.64 1.74 1uj5A1 LEU 215 HB3 0.01 -0.02 0.00 -0.04 1.64 1.60 1uj5A1 LEU 215 HG -0.14 -0.04 -0.17 -0.04 1.64 1.25 1uj5A1 LEU 215 HD13 -0.01 -0.00 -0.25 -0.04 0.93 0.63 1uj5A1 LEU 215 HD23 0.01 0.03 -0.21 -0.04 0.89 0.68 1uj5A1 VAL 216 H -0.02 0.73 0.27 -0.55 8.24 8.67 1uj5A1 VAL 216 HA -0.01 0.31 1.02 -0.75 4.13 4.70 1uj5A1 VAL 216 HB -0.02 0.00 0.08 -0.04 2.12 2.14 1uj5A1 VAL 216 HG13 0.01 -0.00 -0.36 -0.04 0.97 0.57 1uj5A1 VAL 216 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.59 1uj5A1 ALA 217 H -0.00 0.45 0.31 -0.55 8.40 8.61 1uj5A1 ALA 217 HA -0.07 0.30 0.87 -0.75 4.34 4.68 1uj5A1 ALA 217 HB3 0.04 0.01 0.03 -0.04 1.41 1.44 1uj5A1 GLY 218 H -0.28 0.60 0.25 -0.55 8.43 8.46 1uj5A1 GLY 218 HA2 -1.93 0.05 0.62 -0.51 4.01 2.24 1uj5A1 GLY 218 HA3 -0.80 0.05 0.38 -0.51 4.01 3.13 1uj5A1 PRO 219 HA -0.11 0.08 0.41 -0.51 4.44 4.31 1uj5A1 PRO 219 HB2 -0.34 0.04 0.05 -0.04 2.28 1.99 1uj5A1 PRO 219 HB3 -0.27 0.06 0.10 -0.04 2.02 1.88 1uj5A1 PRO 219 HG2 -0.16 0.07 0.09 -0.04 2.03 1.99 1uj5A1 PRO 219 HG3 -0.07 0.04 0.11 -0.04 2.03 2.07 1uj5A1 PRO 219 HD2 -0.87 0.14 0.20 -0.04 3.68 3.11 1uj5A1 PRO 219 HD3 -1.46 0.07 0.25 -0.04 3.65 2.47 1uj5A1 PHE 220 H 0.01 0.04 -0.40 -0.55 8.34 7.44 1uj5A1 PHE 220 HA -0.06 0.20 0.81 -0.75 4.62 4.82 1uj5A1 PHE 220 HB2 -0.09 -0.00 -0.02 -0.04 3.15 3.00 1uj5A1 PHE 220 HB3 -0.05 0.03 0.11 -0.04 3.06 3.11 1uj5A1 PHE 220 HD2 -0.06 -0.01 -0.01 -0.04 7.28 7.15 1uj5A1 PHE 220 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 1uj5A1 PHE 220 HZ -0.02 0.00 -0.03 -0.04 7.32 7.24 1uj5A1 GLY 221 H -0.07 0.66 -0.08 -0.55 8.43 8.39 1uj5A1 GLY 221 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 1uj5A1 GLY 221 HA3 0.02 0.23 0.84 -0.51 4.01 4.59 1uj5A1 VAL 222 H 0.01 0.17 0.13 -0.55 8.24 8.00 1uj5A1 VAL 222 HA -0.01 0.12 0.67 -0.75 4.13 4.16 1uj5A1 VAL 222 HB 0.02 0.02 0.11 -0.04 2.12 2.22 1uj5A1 VAL 222 HG13 0.03 -0.00 -0.29 -0.04 0.97 0.67 1uj5A1 VAL 222 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 1uj5A1 GLU 223 H -0.01 0.71 0.30 -0.55 8.60 9.05 1uj5A1 GLU 223 HA 0.00 0.18 0.95 -0.75 4.29 4.67 1uj5A1 GLU 223 HB2 -0.02 0.02 -0.07 -0.04 2.09 1.99 1uj5A1 GLU 223 HB3 -0.02 0.05 0.06 -0.04 1.99 2.05 1uj5A1 GLU 223 HG2 -0.03 -0.04 -0.17 -0.04 2.34 2.06 1uj5A1 GLU 223 HG3 -0.02 -0.05 -0.87 -0.04 2.34 1.37 1uj5A1 GLU 224 H 0.01 0.18 0.12 -0.55 8.60 8.36 1uj5A1 GLU 224 HA -0.01 0.25 0.84 -0.75 4.29 4.62 1uj5A1 GLU 224 HB2 0.05 -0.01 0.04 -0.04 2.09 2.12 1uj5A1 GLU 224 HB3 0.02 -0.02 0.17 -0.04 1.99 2.12 1uj5A1 GLU 224 HG2 -0.01 0.06 -0.23 -0.04 2.34 2.12 1uj5A1 GLU 224 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 1uj5A1 LEU 225 H -0.04 0.81 0.39 -0.55 8.37 8.98 1uj5A1 LEU 225 HA -0.03 0.09 0.77 -0.75 4.35 4.43 1uj5A1 LEU 225 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 1uj5A1 LEU 225 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 1uj5A1 LEU 225 HG -0.03 0.07 -0.11 -0.04 1.64 1.52 1uj5A1 LEU 225 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 1uj5A1 LEU 225 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 1uj5A1 LEU 226 H -0.03 0.14 0.18 -0.55 8.37 8.11 1uj5A1 LEU 226 HA -0.04 0.28 0.92 -0.75 4.35 4.76 1uj5A1 LEU 226 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.56 1uj5A1 LEU 226 HB3 -0.01 0.08 0.09 -0.04 1.64 1.76 1uj5A1 LEU 226 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 1uj5A1 LEU 226 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1uj5A1 LEU 226 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.80 1uj5A1 PRO 227 HA -0.02 -0.02 0.05 -0.51 4.44 3.94 1uj5A1 PRO 227 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.28 1uj5A1 PRO 227 HB3 -0.01 0.13 0.05 -0.04 2.02 2.14 1uj5A1 PRO 227 HG2 -0.01 0.09 0.08 -0.04 2.03 2.14 1uj5A1 PRO 227 HG3 -0.04 0.15 -0.14 -0.04 2.03 1.96 1uj5A1 PRO 227 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 1uj5A1 PRO 227 HD3 -0.04 0.22 0.08 -0.04 3.65 3.86