============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 4 1.040 58.849 35.108 15.419 -99.200 -91.000 TRP6 4 1.020 58.976 34.960 13.071 -99.200 -91.000 PHE 13 1.000 43.991 60.645 8.762 -99.200 -91.000 TYR 15 0.840 39.732 62.948 10.760 -99.200 -91.000 TYR 24 0.840 32.655 46.043 15.902 -99.200 -91.000 HIS 25 0.900 30.565 53.806 16.770 -99.200 -91.000 PHE 31 1.000 45.044 51.438 11.661 -99.200 -91.000 PHE 33 1.000 52.663 48.927 11.038 -99.200 -91.000 TYR 36 0.840 58.228 50.910 23.341 -99.200 -91.000 HIS 61 0.900 46.497 28.716 26.974 -99.200 -91.000 HIS 117 0.900 59.354 31.979 7.832 -99.200 -91.000 TRP 119 1.040 52.977 25.627 13.123 -99.200 -91.000 TRP6 119 1.020 50.887 26.396 13.907 -99.200 -91.000 PHE 140 1.000 49.354 46.365 14.879 -99.200 -91.000 HIS 144 0.900 53.708 50.954 3.631 -99.200 -91.000 PHE 147 1.000 41.961 56.866 4.265 -99.200 -91.000 TRP 164 1.040 62.842 60.099 15.923 -99.200 -91.000 TRP6 164 1.020 63.697 58.215 17.064 -99.200 -91.000 TYR 165 0.840 54.906 59.800 16.169 -99.200 -91.000 HIS 169 0.900 50.382 54.095 30.428 -99.200 -91.000 PHE 180 1.000 34.822 53.374 18.462 -99.200 -91.000 PHE 202 1.000 47.752 63.860 9.632 -99.200 -91.000 PHE 214 1.000 38.058 57.521 31.055 -99.200 -91.000 TRP 223 1.040 51.314 68.388 33.193 -99.200 -91.000 TRP6 223 1.020 53.091 69.809 33.859 -99.200 -91.000 TYR 227 0.840 57.001 70.129 27.782 -99.200 -91.000 PHE 240 1.000 49.827 60.648 18.287 -99.200 -91.000 PHE 243 1.000 58.517 65.912 21.046 -99.200 -91.000 TRP 259 1.040 51.807 62.890 36.939 -99.200 -91.000 TRP6 259 1.020 50.111 63.477 35.405 -99.200 -91.000 PHE 263 1.000 56.074 54.028 24.218 -99.200 -91.000 HIS 274 0.900 54.708 42.451 7.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oj4B1 ARG 2 HA 0.05 0.00 0.34 -0.75 4.34 3.97 1oj4B1 ARG 2 HB2 0.01 0.00 0.03 -0.04 1.90 1.90 1oj4B1 ARG 2 HB3 0.01 0.00 -0.12 -0.04 1.80 1.64 1oj4B1 ARG 2 HG2 0.04 -0.00 -0.21 -0.04 1.67 1.46 1oj4B1 ARG 2 HG3 0.03 0.00 -0.13 -0.04 1.67 1.53 1oj4B1 ARG 2 HD2 0.02 -0.04 -0.15 -0.04 3.22 3.01 1oj4B1 ARG 2 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1oj4B1 THR 3 H 0.11 0.55 0.36 -0.55 8.28 8.75 1oj4B1 THR 3 HA -0.09 0.21 1.02 -0.75 4.39 4.78 1oj4B1 THR 3 HB -0.28 0.07 0.07 -0.04 4.32 4.14 1oj4B1 THR 3 HG23 0.05 0.01 -0.03 -0.04 1.22 1.21 1oj4B1 GLN 4 H -0.34 0.25 0.20 -0.55 8.47 8.03 1oj4B1 GLN 4 HA 0.04 0.25 1.01 -0.75 4.36 4.90 1oj4B1 GLN 4 HB2 -0.16 0.02 0.07 -0.04 2.15 2.03 1oj4B1 GLN 4 HB3 -0.09 -0.03 -0.11 -0.04 2.02 1.75 1oj4B1 GLN 4 HG2 -0.02 0.01 -0.23 -0.04 2.40 2.12 1oj4B1 GLN 4 HG3 -0.06 0.03 -0.20 -0.04 2.39 2.11 1oj4B1 GLN 4 HE21 -0.03 -0.02 -0.10 -0.04 6.97 6.77 1oj4B1 GLN 4 HE22 -0.02 -0.01 -0.14 -0.04 7.69 7.47 1oj4B1 TRP 5 H 0.19 0.52 0.31 -0.55 7.97 8.44 1oj4B1 TRP 5 HA -0.09 0.25 0.95 -0.75 4.62 4.98 1oj4B1 TRP 5 HB2 -0.10 -0.09 0.04 -0.04 3.23 3.04 1oj4B1 TRP 5 HB3 -0.11 0.11 0.04 -0.04 3.23 3.22 1oj4B1 TRP 5 HD1 -0.08 0.18 -0.17 -0.04 7.22 7.11 1oj4B1 TRP 5 HE1 -0.07 -0.05 -0.16 -0.04 10.20 9.87 1oj4B1 TRP 5 HE3 -0.14 0.05 0.01 -0.04 7.59 7.47 1oj4B1 TRP 5 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 1oj4B1 TRP 5 HZ3 -0.24 0.06 -0.04 -0.04 7.13 6.87 1oj4B1 TRP 5 HH2 -0.24 0.01 0.00 -0.04 7.19 6.92 1oj4B1 PRO 6 HA -0.02 0.09 0.55 -0.51 4.44 4.54 1oj4B1 PRO 6 HB2 -0.02 -0.07 -0.25 -0.04 2.28 1.90 1oj4B1 PRO 6 HB3 -0.04 -0.01 -0.07 -0.04 2.02 1.86 1oj4B1 PRO 6 HG2 -0.03 0.27 -0.13 -0.04 2.03 2.10 1oj4B1 PRO 6 HG3 -0.06 0.02 -0.01 -0.04 2.03 1.94 1oj4B1 PRO 6 HD2 0.10 0.14 0.24 -0.04 3.68 4.12 1oj4B1 PRO 6 HD3 -0.07 0.22 0.27 -0.04 3.65 4.03 1oj4B1 SER 7 H -0.06 0.48 0.02 -0.55 8.46 8.36 1oj4B1 SER 7 HA -0.10 0.20 0.62 -0.75 4.49 4.46 1oj4B1 SER 7 HB2 -0.08 0.03 -0.25 -0.04 3.95 3.61 1oj4B1 SER 7 HB3 -0.10 -0.20 0.07 -0.04 3.93 3.66 1oj4B1 PRO 8 HA 0.02 0.09 0.46 -0.51 4.44 4.51 1oj4B1 PRO 8 HB2 0.18 0.23 0.18 -0.04 2.28 2.83 1oj4B1 PRO 8 HB3 0.03 -0.05 0.15 -0.04 2.02 2.11 1oj4B1 PRO 8 HG2 0.18 0.06 0.02 -0.04 2.03 2.26 1oj4B1 PRO 8 HG3 -0.13 -0.11 0.07 -0.04 2.03 1.81 1oj4B1 PRO 8 HD2 -0.06 0.16 0.06 -0.04 3.68 3.80 1oj4B1 PRO 8 HD3 -0.04 0.06 -0.24 -0.04 3.65 3.39 1oj4B1 ALA 9 H 0.17 0.51 0.43 -0.55 8.40 8.96 1oj4B1 ALA 9 HA 0.18 0.12 0.69 -0.75 4.34 4.59 1oj4B1 ALA 9 HB3 0.21 -0.03 0.12 -0.04 1.41 1.67 1oj4B1 LYS 10 H 0.25 0.54 0.31 -0.55 8.42 8.97 1oj4B1 LYS 10 HA 0.06 0.21 0.79 -0.75 4.32 4.62 1oj4B1 LYS 10 HB2 -0.26 0.02 -0.06 -0.04 1.87 1.53 1oj4B1 LYS 10 HB3 0.34 -0.00 -0.14 -0.04 1.79 1.94 1oj4B1 LYS 10 HG2 0.12 0.06 -0.37 -0.04 1.46 1.23 1oj4B1 LYS 10 HG3 0.03 -0.04 -0.18 -0.04 1.46 1.22 1oj4B1 LYS 10 HD2 0.24 0.06 -0.55 -0.04 1.69 1.40 1oj4B1 LYS 10 HD3 0.11 0.05 -0.47 -0.04 1.68 1.33 1oj4B1 LYS 10 HE2 0.37 0.04 -0.19 -0.04 2.99 3.17 1oj4B1 LYS 10 HE3 0.22 -0.14 -0.23 -0.04 2.99 2.80 1oj4B1 LEU 11 H -0.18 0.67 0.28 -0.55 8.37 8.60 1oj4B1 LEU 11 HA -0.16 0.16 0.63 -0.75 4.35 4.23 1oj4B1 LEU 11 HB2 -0.57 0.00 -0.02 -0.04 1.64 1.01 1oj4B1 LEU 11 HB3 -0.81 0.06 -0.16 -0.04 1.64 0.69 1oj4B1 LEU 11 HG -0.42 -0.02 -0.32 -0.04 1.64 0.84 1oj4B1 LEU 11 HD13 -1.65 0.00 -0.20 -0.04 0.93 -0.95 1oj4B1 LEU 11 HD23 -0.28 0.04 -0.10 -0.04 0.89 0.51 1oj4B1 ASN 12 H -0.10 0.09 0.07 -0.55 8.53 8.04 1oj4B1 ASN 12 HA -0.40 0.27 0.91 -0.75 4.76 4.79 1oj4B1 ASN 12 HB2 -0.12 -0.09 0.18 -0.04 2.88 2.81 1oj4B1 ASN 12 HB3 -0.33 0.18 0.04 -0.04 2.79 2.65 1oj4B1 ASN 12 HD21 -0.18 -0.02 -0.06 -0.04 7.03 6.73 1oj4B1 ASN 12 HD22 -0.65 0.05 -0.02 -0.04 7.74 7.08 1oj4B1 LEU 13 H -0.37 0.66 0.16 -0.55 8.37 8.28 1oj4B1 LEU 13 HA 0.02 0.04 0.30 -0.75 4.35 3.96 1oj4B1 LEU 13 HB2 -0.33 -0.02 0.03 -0.04 1.64 1.27 1oj4B1 LEU 13 HB3 0.22 -0.00 -0.03 -0.04 1.64 1.79 1oj4B1 LEU 13 HG -0.24 0.05 -0.10 -0.04 1.64 1.31 1oj4B1 LEU 13 HD13 0.06 0.00 -0.12 -0.04 0.93 0.83 1oj4B1 LEU 13 HD23 -0.28 -0.01 -0.15 -0.04 0.89 0.40 1oj4B1 PHE 14 H -0.62 0.13 0.03 -0.55 8.34 7.34 1oj4B1 PHE 14 HA -0.24 0.21 0.29 -0.75 4.62 4.13 1oj4B1 PHE 14 HB2 -0.52 0.02 0.21 -0.04 3.15 2.82 1oj4B1 PHE 14 HB3 -0.55 0.08 0.04 -0.04 3.06 2.59 1oj4B1 PHE 14 HD2 -1.29 0.09 -0.30 -0.04 7.28 5.73 1oj4B1 PHE 14 HE2 -0.11 -0.00 -0.39 -0.04 7.38 6.84 1oj4B1 PHE 14 HZ 0.34 -0.03 -0.21 -0.04 7.32 7.37 1oj4B1 LEU 15 H -0.51 0.67 0.34 -0.55 8.37 8.33 1oj4B1 LEU 15 HA -0.22 0.17 0.82 -0.75 4.35 4.35 1oj4B1 LEU 15 HB2 -0.20 0.08 -0.12 -0.04 1.64 1.36 1oj4B1 LEU 15 HB3 -0.17 -0.13 0.15 -0.04 1.64 1.46 1oj4B1 LEU 15 HG -0.09 -0.10 -0.19 -0.04 1.64 1.22 1oj4B1 LEU 15 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.75 1oj4B1 LEU 15 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 1oj4B1 TYR 16 H -0.06 0.70 0.34 -0.55 8.29 8.72 1oj4B1 TYR 16 HA 0.01 0.05 0.98 -0.75 4.56 4.85 1oj4B1 TYR 16 HB2 0.01 -0.00 0.09 -0.04 3.06 3.12 1oj4B1 TYR 16 HB3 0.00 0.05 -0.05 -0.04 2.98 2.94 1oj4B1 TYR 16 HD2 -0.06 -0.00 -0.03 -0.04 7.15 7.02 1oj4B1 TYR 16 HE2 -0.61 -0.00 -0.08 -0.04 6.85 6.11 1oj4B1 ILE 17 H 0.14 0.15 0.11 -0.55 8.25 8.11 1oj4B1 ILE 17 HA 0.14 0.24 0.91 -0.75 4.18 4.72 1oj4B1 ILE 17 HB 0.11 0.13 0.14 -0.04 1.89 2.22 1oj4B1 ILE 17 HG12 0.21 0.03 -0.13 -0.04 1.49 1.56 1oj4B1 ILE 17 HG13 0.06 -0.21 -0.29 -0.04 1.21 0.73 1oj4B1 ILE 17 HG23 0.24 0.01 -0.02 -0.04 0.93 1.11 1oj4B1 ILE 17 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 1oj4B1 THR 18 H 0.11 0.54 0.18 -0.55 8.28 8.56 1oj4B1 THR 18 HA 0.07 0.25 0.49 -0.75 4.39 4.46 1oj4B1 THR 18 HB 0.06 -0.04 -0.02 -0.04 4.32 4.27 1oj4B1 THR 18 HG23 0.09 0.03 -0.31 -0.04 1.22 0.99 1oj4B1 GLY 19 H 0.12 0.24 0.08 -0.55 8.43 8.33 1oj4B1 GLY 19 HA2 0.06 0.39 0.42 -0.51 4.01 4.38 1oj4B1 GLY 19 HA3 0.04 0.02 0.53 -0.51 4.01 4.09 1oj4B1 GLN 20 H -0.01 0.23 0.19 -0.55 8.47 8.33 1oj4B1 GLN 20 HA -0.20 0.13 1.12 -0.75 4.36 4.66 1oj4B1 GLN 20 HB2 -0.20 0.02 -0.09 -0.04 2.15 1.84 1oj4B1 GLN 20 HB3 -0.11 -0.04 0.04 -0.04 2.02 1.87 1oj4B1 GLN 20 HG2 -0.24 0.12 -0.19 -0.04 2.40 2.05 1oj4B1 GLN 20 HG3 -0.91 0.04 -0.24 -0.04 2.39 1.24 1oj4B1 GLN 20 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1oj4B1 GLN 20 HE22 -0.26 0.44 0.02 -0.04 7.69 7.84 1oj4B1 ARG 21 H -0.10 0.90 0.26 -0.55 8.46 8.97 1oj4B1 ARG 21 HA -0.02 0.11 0.65 -0.75 4.34 4.32 1oj4B1 ARG 21 HB2 0.00 0.00 0.03 -0.04 1.90 1.90 1oj4B1 ARG 21 HB3 -0.01 -0.12 0.07 -0.04 1.80 1.70 1oj4B1 ARG 21 HG2 -0.01 0.00 -0.05 -0.04 1.67 1.58 1oj4B1 ARG 21 HG3 -0.01 0.00 -0.15 -0.04 1.67 1.47 1oj4B1 ARG 21 HD2 -0.00 -0.03 -0.16 -0.04 3.22 2.99 1oj4B1 ARG 21 HD3 0.04 0.04 -0.32 -0.04 3.22 2.94 1oj4B1 ALA 22 H -0.01 0.15 0.16 -0.55 8.40 8.14 1oj4B1 ALA 22 HA -0.01 0.15 0.34 -0.75 4.34 4.06 1oj4B1 ALA 22 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1oj4B1 ASP 23 H 0.00 -0.00 -0.38 -0.55 8.40 7.48 1oj4B1 ASP 23 HA 0.02 0.21 0.71 -0.75 4.63 4.82 1oj4B1 ASP 23 HB2 0.02 0.06 0.14 -0.04 2.71 2.90 1oj4B1 ASP 23 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.68 1oj4B1 GLY 24 H -0.01 0.50 -0.44 -0.55 8.43 7.94 1oj4B1 GLY 24 HA2 -0.05 0.06 0.26 -0.51 4.01 3.77 1oj4B1 GLY 24 HA3 0.01 0.13 0.60 -0.51 4.01 4.25 1oj4B1 TYR 25 H 0.22 -0.02 -0.41 -0.55 8.29 7.53 1oj4B1 TYR 25 HA -0.12 0.12 0.52 -0.75 4.56 4.32 1oj4B1 TYR 25 HB2 -0.07 -0.09 -0.00 -0.04 3.06 2.86 1oj4B1 TYR 25 HB3 -0.09 0.07 -0.04 -0.04 2.98 2.88 1oj4B1 TYR 25 HD2 -0.07 0.04 -0.04 -0.04 7.15 7.04 1oj4B1 TYR 25 HE2 -0.03 -0.01 -0.00 -0.04 6.85 6.77 1oj4B1 HIS 26 H -0.12 0.12 0.20 -0.55 8.41 8.07 1oj4B1 HIS 26 HA -0.01 0.14 1.06 -0.75 4.63 5.07 1oj4B1 HIS 26 HB2 -0.31 -0.10 0.12 -0.04 3.26 2.93 1oj4B1 HIS 26 HB3 0.08 0.10 0.08 -0.04 3.20 3.42 1oj4B1 HIS 26 HD2 0.12 -0.00 -0.07 -0.04 6.97 6.97 1oj4B1 HIS 26 HE1 0.05 0.04 -0.04 -0.04 7.75 7.75 1oj4B1 THR 27 H 0.07 0.48 0.19 -0.55 8.28 8.47 1oj4B1 THR 27 HA 0.05 0.24 0.72 -0.75 4.39 4.65 1oj4B1 THR 27 HB 0.04 0.00 0.05 -0.04 4.32 4.38 1oj4B1 THR 27 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 1oj4B1 LEU 28 H 0.04 0.61 0.27 -0.55 8.37 8.74 1oj4B1 LEU 28 HA 0.08 0.25 1.16 -0.75 4.35 5.09 1oj4B1 LEU 28 HB2 -0.03 -0.04 -0.28 -0.04 1.64 1.26 1oj4B1 LEU 28 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 1oj4B1 LEU 28 HG 0.07 0.08 -0.24 -0.04 1.64 1.51 1oj4B1 LEU 28 HD13 0.07 -0.02 -0.25 -0.04 0.93 0.68 1oj4B1 LEU 28 HD23 0.20 0.01 -0.30 -0.04 0.89 0.75 1oj4B1 GLN 29 H 0.07 0.55 0.27 -0.55 8.47 8.81 1oj4B1 GLN 29 HA -0.22 0.32 0.74 -0.75 4.36 4.44 1oj4B1 GLN 29 HB2 0.26 -0.05 0.16 -0.04 2.15 2.47 1oj4B1 GLN 29 HB3 0.30 0.00 0.06 -0.04 2.02 2.34 1oj4B1 GLN 29 HG2 0.14 0.08 0.15 -0.04 2.40 2.73 1oj4B1 GLN 29 HG3 0.12 -0.03 -0.21 -0.04 2.39 2.23 1oj4B1 GLN 29 HE21 0.19 0.39 0.14 -0.04 6.97 7.65 1oj4B1 GLN 29 HE22 0.37 -0.03 0.03 -0.04 7.69 8.02 1oj4B1 THR 30 H -0.53 0.55 0.30 -0.55 8.28 8.05 1oj4B1 THR 30 HA -0.26 0.18 0.79 -0.75 4.39 4.35 1oj4B1 THR 30 HB -0.28 -0.07 -0.17 -0.04 4.32 3.75 1oj4B1 THR 30 HG23 -0.69 0.01 -0.13 -0.04 1.22 0.37 1oj4B1 LEU 31 H -1.04 0.39 0.26 -0.55 8.37 7.44 1oj4B1 LEU 31 HA -0.53 0.29 1.09 -0.75 4.35 4.45 1oj4B1 LEU 31 HB2 -1.50 0.00 -0.06 -0.04 1.64 0.04 1oj4B1 LEU 31 HB3 -1.51 -0.15 0.15 -0.04 1.64 0.09 1oj4B1 LEU 31 HG -0.35 -0.01 -0.27 -0.04 1.64 0.97 1oj4B1 LEU 31 HD13 -0.09 0.04 -0.17 -0.04 0.93 0.67 1oj4B1 LEU 31 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.59 1oj4B1 PHE 32 H -0.23 0.74 0.33 -0.55 8.34 8.62 1oj4B1 PHE 32 HA -0.36 0.26 0.99 -0.75 4.62 4.75 1oj4B1 PHE 32 HB2 -0.38 0.03 0.16 -0.04 3.15 2.92 1oj4B1 PHE 32 HB3 -0.56 0.01 -0.08 -0.04 3.06 2.38 1oj4B1 PHE 32 HD2 -0.26 0.06 -0.11 -0.04 7.28 6.93 1oj4B1 PHE 32 HE2 -0.13 0.04 -0.08 -0.04 7.38 7.17 1oj4B1 PHE 32 HZ -0.09 -0.02 -0.07 -0.04 7.32 7.11 1oj4B1 GLN 33 H -0.26 0.50 0.36 -0.55 8.47 8.53 1oj4B1 GLN 33 HA -0.41 0.11 0.67 -0.75 4.36 3.98 1oj4B1 GLN 33 HB2 -0.16 0.02 -0.13 -0.04 2.15 1.84 1oj4B1 GLN 33 HB3 -0.22 -0.06 -0.00 -0.04 2.02 1.70 1oj4B1 GLN 33 HG2 -0.09 0.22 -0.11 -0.04 2.40 2.38 1oj4B1 GLN 33 HG3 -0.11 -0.00 -0.15 -0.04 2.39 2.09 1oj4B1 GLN 33 HE21 0.05 0.32 -0.25 -0.04 6.97 7.05 1oj4B1 GLN 33 HE22 -0.01 -0.04 -0.30 -0.04 7.69 7.30 1oj4B1 PHE 34 H -0.31 0.35 0.14 -0.55 8.34 7.96 1oj4B1 PHE 34 HA -0.04 0.18 0.80 -0.75 4.62 4.81 1oj4B1 PHE 34 HB2 -0.05 0.08 -0.06 -0.04 3.15 3.08 1oj4B1 PHE 34 HB3 0.02 0.07 0.09 -0.04 3.06 3.20 1oj4B1 PHE 34 HD2 -0.08 0.12 -0.30 -0.04 7.28 6.98 1oj4B1 PHE 34 HE2 -0.46 -0.01 -0.57 -0.04 7.38 6.30 1oj4B1 PHE 34 HZ -0.24 0.19 -0.30 -0.04 7.32 6.93 1oj4B1 LEU 35 H 0.21 0.54 0.19 -0.55 8.37 8.77 1oj4B1 LEU 35 HA 0.07 0.27 0.83 -0.75 4.35 4.77 1oj4B1 LEU 35 HB2 0.20 -0.03 0.03 -0.04 1.64 1.79 1oj4B1 LEU 35 HB3 0.19 -0.03 -0.15 -0.04 1.64 1.61 1oj4B1 LEU 35 HG -0.01 -0.02 -0.43 -0.04 1.64 1.14 1oj4B1 LEU 35 HD13 0.16 -0.01 -0.22 -0.04 0.93 0.81 1oj4B1 LEU 35 HD23 -0.09 0.03 -0.31 -0.04 0.89 0.47 1oj4B1 ASP 36 H 0.02 0.75 0.16 -0.55 8.40 8.79 1oj4B1 ASP 36 HA 0.04 0.08 0.62 -0.75 4.63 4.63 1oj4B1 ASP 36 HB2 -0.04 0.05 0.08 -0.04 2.71 2.76 1oj4B1 ASP 36 HB3 -0.03 -0.11 0.26 -0.04 2.70 2.78 1oj4B1 TYR 37 H 0.13 0.66 -0.15 -0.55 8.29 8.38 1oj4B1 TYR 37 HA -0.03 0.08 0.58 -0.75 4.56 4.43 1oj4B1 TYR 37 HB2 0.04 0.13 -0.31 -0.04 3.06 2.89 1oj4B1 TYR 37 HB3 0.06 -0.08 -0.25 -0.04 2.98 2.66 1oj4B1 TYR 37 HD2 -0.17 -0.01 -0.18 -0.04 7.15 6.75 1oj4B1 TYR 37 HE2 -0.47 -0.01 -0.10 -0.04 6.85 6.23 1oj4B1 GLY 38 H -0.58 0.30 0.15 -0.55 8.43 7.76 1oj4B1 GLY 38 HA2 -0.17 -0.02 0.32 -0.51 4.01 3.63 1oj4B1 GLY 38 HA3 -0.09 0.20 0.62 -0.51 4.01 4.22 1oj4B1 ASP 39 H -0.11 0.49 0.29 -0.55 8.40 8.52 1oj4B1 ASP 39 HA -0.14 0.16 0.79 -0.75 4.63 4.68 1oj4B1 ASP 39 HB2 -0.09 0.05 0.05 -0.04 2.71 2.68 1oj4B1 ASP 39 HB3 -0.08 0.06 0.08 -0.04 2.70 2.73 1oj4B1 THR 40 H -0.07 0.40 0.32 -0.55 8.28 8.38 1oj4B1 THR 40 HA -0.03 0.00 0.89 -0.75 4.39 4.49 1oj4B1 THR 40 HB -0.05 0.00 0.14 -0.04 4.32 4.37 1oj4B1 THR 40 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.96 1oj4B1 ILE 41 H 0.05 0.84 0.27 -0.55 8.25 8.86 1oj4B1 ILE 41 HA -0.00 0.20 1.16 -0.75 4.18 4.79 1oj4B1 ILE 41 HB 0.02 0.08 0.05 -0.04 1.89 2.01 1oj4B1 ILE 41 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.28 1oj4B1 ILE 41 HG13 -0.05 -0.12 -0.37 -0.04 1.21 0.64 1oj4B1 ILE 41 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.67 1oj4B1 ILE 41 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.66 1oj4B1 SER 42 H 0.02 0.55 0.33 -0.55 8.46 8.82 1oj4B1 SER 42 HA 0.13 0.42 1.11 -0.75 4.49 5.41 1oj4B1 SER 42 HB2 0.02 -0.12 0.03 -0.04 3.95 3.85 1oj4B1 SER 42 HB3 0.03 0.05 -0.05 -0.04 3.93 3.92 1oj4B1 ILE 43 H 0.15 0.63 0.37 -0.55 8.25 8.86 1oj4B1 ILE 43 HA 0.02 0.30 1.11 -0.75 4.18 4.85 1oj4B1 ILE 43 HB 0.14 -0.01 0.06 -0.04 1.89 2.04 1oj4B1 ILE 43 HG12 -0.14 0.00 -0.10 -0.04 1.49 1.20 1oj4B1 ILE 43 HG13 -0.02 -0.09 -0.75 -0.04 1.21 0.31 1oj4B1 ILE 43 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1oj4B1 ILE 43 HD13 -0.54 0.01 -0.16 -0.04 0.88 0.14 1oj4B1 GLU 44 H 0.03 0.66 0.33 -0.55 8.60 9.08 1oj4B1 GLU 44 HA 0.06 0.14 0.87 -0.75 4.29 4.61 1oj4B1 GLU 44 HB2 0.04 0.01 0.05 -0.04 2.09 2.14 1oj4B1 GLU 44 HB3 0.04 -0.08 0.14 -0.04 1.99 2.05 1oj4B1 GLU 44 HG2 0.05 0.13 -0.21 -0.04 2.34 2.27 1oj4B1 GLU 44 HG3 0.04 0.03 0.08 -0.04 2.34 2.45 1oj4B1 LEU 45 H 0.07 0.14 0.12 -0.55 8.37 8.16 1oj4B1 LEU 45 HA 0.15 0.16 0.59 -0.75 4.35 4.49 1oj4B1 LEU 45 HB2 0.10 -0.06 0.10 -0.04 1.64 1.75 1oj4B1 LEU 45 HB3 0.17 0.13 0.09 -0.04 1.64 1.98 1oj4B1 LEU 45 HG 0.09 -0.07 0.04 -0.04 1.64 1.66 1oj4B1 LEU 45 HD13 0.16 0.03 0.01 -0.04 0.93 1.08 1oj4B1 LEU 45 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.94 1oj4B1 ARG 46 H 0.18 0.47 -0.05 -0.55 8.46 8.52 1oj4B1 ARG 46 HA 0.06 0.18 0.77 -0.75 4.34 4.59 1oj4B1 ARG 46 HB2 0.09 -0.03 -0.11 -0.04 1.90 1.81 1oj4B1 ARG 46 HB3 0.05 -0.16 0.07 -0.04 1.80 1.71 1oj4B1 ARG 46 HG2 0.06 0.08 -0.14 -0.04 1.67 1.62 1oj4B1 ARG 46 HG3 0.09 -0.04 -0.31 -0.04 1.67 1.36 1oj4B1 ARG 46 HD2 0.06 0.01 -0.29 -0.04 3.22 2.96 1oj4B1 ARG 46 HD3 0.07 0.15 -0.20 -0.04 3.22 3.20 1oj4B1 ASP 47 H 0.02 0.10 0.10 -0.55 8.40 8.07 1oj4B1 ASP 47 HA -0.01 0.41 0.83 -0.75 4.63 5.11 1oj4B1 ASP 47 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 1oj4B1 ASP 47 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 1oj4B1 ASP 48 H 0.00 -0.03 -0.03 -0.55 8.40 7.79 1oj4B1 ASP 48 HA -0.02 0.26 0.90 -0.75 4.63 5.01 1oj4B1 ASP 48 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1oj4B1 ASP 48 HB3 -0.00 0.00 -0.01 -0.04 2.70 2.65 1oj4B1 GLY 49 H -0.05 0.50 -0.38 -0.55 8.43 7.96 1oj4B1 GLY 49 HA2 -0.12 0.42 -0.06 -0.51 4.01 3.75 1oj4B1 GLY 49 HA3 -0.07 0.02 0.24 -0.51 4.01 3.69 1oj4B1 ASP 50 H 0.01 -0.12 -0.53 -0.55 8.40 7.21 1oj4B1 ASP 50 HA 0.03 0.16 0.48 -0.75 4.63 4.55 1oj4B1 ASP 50 HB2 0.02 0.00 -0.05 -0.04 2.71 2.64 1oj4B1 ASP 50 HB3 0.04 -0.05 -0.15 -0.04 2.70 2.50 1oj4B1 ILE 51 H 0.07 0.20 0.14 -0.55 8.25 8.12 1oj4B1 ILE 51 HA 0.13 0.26 0.93 -0.75 4.18 4.74 1oj4B1 ILE 51 HB 0.11 -0.04 0.14 -0.04 1.89 2.07 1oj4B1 ILE 51 HG12 0.12 0.08 -0.22 -0.04 1.49 1.44 1oj4B1 ILE 51 HG13 0.17 0.01 -0.18 -0.04 1.21 1.16 1oj4B1 ILE 51 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.78 1oj4B1 ILE 51 HD13 0.34 0.04 -0.08 -0.04 0.88 1.14 1oj4B1 ARG 52 H 0.09 0.77 0.26 -0.55 8.46 9.03 1oj4B1 ARG 52 HA 0.24 0.17 1.04 -0.75 4.34 5.04 1oj4B1 ARG 52 HB2 0.07 -0.05 0.15 -0.04 1.90 2.03 1oj4B1 ARG 52 HB3 0.07 0.03 -0.05 -0.04 1.80 1.81 1oj4B1 ARG 52 HG2 0.04 0.08 -0.28 -0.04 1.67 1.47 1oj4B1 ARG 52 HG3 0.06 -0.02 -0.32 -0.04 1.67 1.34 1oj4B1 ARG 52 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 1oj4B1 ARG 52 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 1oj4B1 LEU 53 H 0.52 0.19 0.09 -0.55 8.37 8.62 1oj4B1 LEU 53 HA 0.01 0.21 0.83 -0.75 4.35 4.65 1oj4B1 LEU 53 HB2 -0.19 -0.01 0.03 -0.04 1.64 1.43 1oj4B1 LEU 53 HB3 -0.27 -0.03 0.17 -0.04 1.64 1.47 1oj4B1 LEU 53 HG -0.00 0.01 -0.27 -0.04 1.64 1.34 1oj4B1 LEU 53 HD13 -0.04 0.05 -0.04 -0.04 0.93 0.86 1oj4B1 LEU 53 HD23 -0.12 -0.03 0.00 -0.04 0.89 0.71 1oj4B1 LEU 54 H 0.03 0.79 0.37 -0.55 8.37 9.01 1oj4B1 LEU 54 HA 0.05 0.09 0.47 -0.75 4.35 4.20 1oj4B1 LEU 54 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 1oj4B1 LEU 54 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 1oj4B1 LEU 54 HG 0.03 0.07 -0.01 -0.04 1.64 1.69 1oj4B1 LEU 54 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1oj4B1 LEU 54 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 1oj4B1 THR 55 H 0.01 0.10 -0.03 -0.55 8.28 7.82 1oj4B1 THR 55 HA 0.01 0.27 1.02 -0.75 4.39 4.94 1oj4B1 THR 55 HB -0.00 0.00 0.07 -0.04 4.32 4.35 1oj4B1 THR 55 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1oj4B1 PRO 56 HA 0.02 0.05 0.52 -0.51 4.44 4.51 1oj4B1 PRO 56 HB2 0.02 -0.01 -0.10 -0.04 2.28 2.14 1oj4B1 PRO 56 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1oj4B1 PRO 56 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 1oj4B1 PRO 56 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 1oj4B1 PRO 56 HD2 0.01 0.11 0.28 -0.04 3.68 4.04 1oj4B1 PRO 56 HD3 0.03 0.21 0.06 -0.04 3.65 3.90 1oj4B1 VAL 57 H -0.00 0.22 0.18 -0.55 8.24 8.08 1oj4B1 VAL 57 HA -0.01 0.16 0.85 -0.75 4.13 4.37 1oj4B1 VAL 57 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 1oj4B1 VAL 57 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1oj4B1 VAL 57 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.85 1oj4B1 GLU 58 H 0.00 0.17 0.07 -0.55 8.60 8.30 1oj4B1 GLU 58 HA 0.01 -0.04 0.30 -0.75 4.29 3.80 1oj4B1 GLU 58 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1oj4B1 GLU 58 HB3 0.00 0.00 0.11 -0.04 1.99 2.07 1oj4B1 GLU 58 HG2 0.01 0.01 -0.05 -0.04 2.34 2.28 1oj4B1 GLU 58 HG3 0.01 0.03 -0.28 -0.04 2.34 2.06 1oj4B1 GLY 59 H 0.01 0.09 0.12 -0.55 8.43 8.10 1oj4B1 GLY 59 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1oj4B1 GLY 59 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 1oj4B1 VAL 60 H 0.01 0.62 -0.21 -0.55 8.24 8.11 1oj4B1 VAL 60 HA 0.01 0.16 1.05 -0.75 4.13 4.60 1oj4B1 VAL 60 HB -0.01 -0.05 0.07 -0.04 2.12 2.10 1oj4B1 VAL 60 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1oj4B1 VAL 60 HG23 -0.00 0.06 -0.19 -0.04 0.95 0.78 1oj4B1 GLU 61 H 0.02 0.17 0.08 -0.55 8.60 8.32 1oj4B1 GLU 61 HA 0.04 0.10 0.46 -0.75 4.29 4.14 1oj4B1 GLU 61 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 1oj4B1 GLU 61 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 1oj4B1 GLU 61 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 1oj4B1 GLU 61 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1oj4B1 HIS 62 H 0.13 0.17 0.18 -0.55 8.41 8.35 1oj4B1 HIS 62 HA -0.00 0.08 0.38 -0.75 4.63 4.34 1oj4B1 HIS 62 HB2 0.00 0.04 0.20 -0.04 3.26 3.46 1oj4B1 HIS 62 HB3 0.00 -0.04 0.16 -0.04 3.20 3.28 1oj4B1 HIS 62 HD2 0.00 0.18 0.12 -0.04 6.97 7.22 1oj4B1 HIS 62 HE1 0.01 0.21 0.04 -0.04 7.75 7.97 1oj4B1 GLU 63 H 0.12 0.06 -0.15 -0.55 8.60 8.07 1oj4B1 GLU 63 HA 0.05 0.15 0.36 -0.75 4.29 4.08 1oj4B1 GLU 63 HB2 0.06 -0.04 0.03 -0.04 2.09 2.09 1oj4B1 GLU 63 HB3 0.05 0.08 0.05 -0.04 1.99 2.12 1oj4B1 GLU 63 HG2 0.13 -0.08 0.02 -0.04 2.34 2.37 1oj4B1 GLU 63 HG3 0.06 0.04 0.01 -0.04 2.34 2.41 1oj4B1 ASP 64 H 0.02 0.17 -0.38 -0.55 8.40 7.66 1oj4B1 ASP 64 HA 0.00 0.16 0.63 -0.75 4.63 4.67 1oj4B1 ASP 64 HB2 0.01 -0.01 0.06 -0.04 2.71 2.72 1oj4B1 ASP 64 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 1oj4B1 ASN 65 H -0.04 0.36 -0.25 -0.55 8.53 8.05 1oj4B1 ASN 65 HA -0.04 0.02 0.43 -0.75 4.76 4.42 1oj4B1 ASN 65 HB2 -0.07 0.14 0.02 -0.04 2.88 2.93 1oj4B1 ASN 65 HB3 -0.14 -0.03 0.13 -0.04 2.79 2.71 1oj4B1 ASN 65 HD21 -0.05 0.00 0.01 -0.04 7.03 6.95 1oj4B1 ASN 65 HD22 -0.04 0.07 0.01 -0.04 7.74 7.74 1oj4B1 LEU 66 H -0.04 0.15 0.19 -0.55 8.37 8.11 1oj4B1 LEU 66 HA -0.04 0.14 0.33 -0.75 4.35 4.03 1oj4B1 LEU 66 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 1oj4B1 LEU 66 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 1oj4B1 LEU 66 HG -0.02 -0.00 0.09 -0.04 1.64 1.67 1oj4B1 LEU 66 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.68 1oj4B1 LEU 66 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 1oj4B1 ILE 67 H -0.08 0.02 -0.36 -0.55 8.25 7.28 1oj4B1 ILE 67 HA -0.10 0.15 0.35 -0.75 4.18 3.82 1oj4B1 ILE 67 HB -0.10 -0.06 -0.02 -0.04 1.89 1.67 1oj4B1 ILE 67 HG12 -0.10 0.11 -0.11 -0.04 1.49 1.35 1oj4B1 ILE 67 HG13 -0.09 -0.10 -0.10 -0.04 1.21 0.88 1oj4B1 ILE 67 HG23 -0.10 0.02 -0.25 -0.04 0.93 0.55 1oj4B1 ILE 67 HD13 -0.07 0.00 -0.10 -0.04 0.88 0.67 1oj4B1 VAL 68 H -0.12 0.17 -0.20 -0.55 8.24 7.53 1oj4B1 VAL 68 HA -0.08 0.05 0.39 -0.75 4.13 3.73 1oj4B1 VAL 68 HB -0.16 0.22 0.13 -0.04 2.12 2.27 1oj4B1 VAL 68 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1oj4B1 VAL 68 HG23 -0.54 -0.05 -0.01 -0.04 0.95 0.31 1oj4B1 ARG 69 H -0.05 0.50 -0.14 -0.55 8.46 8.22 1oj4B1 ARG 69 HA -0.01 0.04 0.34 -0.75 4.34 3.96 1oj4B1 ARG 69 HB2 -0.02 -0.01 0.02 -0.04 1.90 1.84 1oj4B1 ARG 69 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 1oj4B1 ARG 69 HG2 -0.01 0.02 0.00 -0.04 1.67 1.65 1oj4B1 ARG 69 HG3 -0.02 0.16 -0.22 -0.04 1.67 1.55 1oj4B1 ARG 69 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1oj4B1 ARG 69 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.01 1oj4B1 ALA 70 H -0.05 0.48 -0.35 -0.55 8.40 7.95 1oj4B1 ALA 70 HA -0.02 0.04 0.45 -0.75 4.34 4.05 1oj4B1 ALA 70 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 1oj4B1 ALA 71 H -0.04 0.43 -0.19 -0.55 8.40 8.05 1oj4B1 ALA 71 HA -0.02 0.03 0.30 -0.75 4.34 3.89 1oj4B1 ALA 71 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 1oj4B1 ARG 72 H 0.04 0.53 -0.17 -0.55 8.46 8.31 1oj4B1 ARG 72 HA 0.09 0.06 0.40 -0.75 4.34 4.14 1oj4B1 ARG 72 HB2 0.03 0.07 0.09 -0.04 1.90 2.05 1oj4B1 ARG 72 HB3 0.03 -0.04 -0.02 -0.04 1.80 1.73 1oj4B1 ARG 72 HG2 0.06 -0.01 -0.00 -0.04 1.67 1.68 1oj4B1 ARG 72 HG3 0.05 0.09 0.01 -0.04 1.67 1.78 1oj4B1 ARG 72 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 1oj4B1 ARG 72 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 1oj4B1 LEU 73 H 0.03 0.43 -0.22 -0.55 8.37 8.06 1oj4B1 LEU 73 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 1oj4B1 LEU 73 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 1oj4B1 LEU 73 HB3 0.01 0.09 0.13 -0.04 1.64 1.83 1oj4B1 LEU 73 HG 0.01 0.01 -0.25 -0.04 1.64 1.37 1oj4B1 LEU 73 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.86 1oj4B1 LEU 73 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1oj4B1 LEU 74 H 0.07 0.55 -0.22 -0.55 8.37 8.22 1oj4B1 LEU 74 HA 0.07 -0.02 0.25 -0.75 4.35 3.90 1oj4B1 LEU 74 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1oj4B1 LEU 74 HB3 0.17 0.16 0.08 -0.04 1.64 2.00 1oj4B1 LEU 74 HG 0.39 0.01 -0.01 -0.04 1.64 1.99 1oj4B1 LEU 74 HD13 0.08 -0.03 0.01 -0.04 0.93 0.95 1oj4B1 LEU 74 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.68 1oj4B1 LYS 76 HA -0.02 -0.12 0.34 -0.75 4.32 3.76 1oj4B1 LYS 76 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1oj4B1 LYS 76 HB3 0.01 0.07 0.09 -0.04 1.79 1.92 1oj4B1 LYS 76 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1oj4B1 LYS 76 HG3 -0.01 -0.05 -0.19 -0.04 1.46 1.17 1oj4B1 LYS 76 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 1oj4B1 LYS 76 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1oj4B1 LYS 76 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1oj4B1 LYS 76 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1oj4B1 THR 77 H 0.02 0.77 -0.43 -0.55 8.28 8.09 1oj4B1 THR 77 HA 0.01 -0.06 0.41 -0.75 4.39 3.99 1oj4B1 THR 77 HB 0.03 0.06 0.08 -0.04 4.32 4.45 1oj4B1 THR 77 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1oj4B1 ALA 78 H 0.03 0.90 0.17 -0.55 8.40 8.96 1oj4B1 ALA 78 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1oj4B1 ALA 78 HB3 0.04 0.03 -0.10 -0.04 1.41 1.34 1oj4B1 ALA 79 H -0.03 0.26 -0.25 -0.55 8.40 7.83 1oj4B1 ALA 79 HA -0.05 -0.02 0.45 -0.75 4.34 3.97 1oj4B1 ALA 79 HB3 -0.07 0.03 0.05 -0.04 1.41 1.39 1oj4B1 ASP 80 H -0.02 0.64 -0.18 -0.55 8.40 8.29 1oj4B1 ASP 80 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 1oj4B1 ASP 80 HB2 -0.00 0.23 0.20 -0.04 2.71 3.09 1oj4B1 ASP 80 HB3 -0.01 -0.09 -0.03 -0.04 2.70 2.53 1oj4B1 SER 81 H -0.01 0.34 -0.45 -0.55 8.46 7.80 1oj4B1 SER 81 HA -0.01 0.13 0.83 -0.75 4.49 4.68 1oj4B1 SER 81 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 1oj4B1 SER 81 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1oj4B1 GLY 82 H -0.02 0.42 -0.39 -0.55 8.43 7.89 1oj4B1 GLY 82 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.81 1oj4B1 GLY 82 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 1oj4B1 ARG 83 H -0.01 0.74 -0.09 -0.55 8.46 8.55 1oj4B1 ARG 83 HA -0.01 0.19 0.89 -0.75 4.34 4.66 1oj4B1 ARG 83 HB2 0.01 -0.09 0.09 -0.04 1.90 1.87 1oj4B1 ARG 83 HB3 0.02 0.20 0.29 -0.04 1.80 2.26 1oj4B1 ARG 83 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 1oj4B1 ARG 83 HG3 0.00 0.15 -0.26 -0.04 1.67 1.52 1oj4B1 ARG 83 HD2 0.01 0.21 0.00 -0.04 3.22 3.41 1oj4B1 ARG 83 HD3 0.01 -0.09 -0.02 -0.04 3.22 3.08 1oj4B1 LEU 84 H -0.04 0.11 -0.32 -0.55 8.37 7.57 1oj4B1 LEU 84 HA -0.06 0.35 0.91 -0.75 4.35 4.80 1oj4B1 LEU 84 HB2 -0.09 -0.12 -0.38 -0.04 1.64 1.00 1oj4B1 LEU 84 HB3 -0.12 -0.09 -0.08 -0.04 1.64 1.30 1oj4B1 LEU 84 HG -0.34 0.20 -0.19 -0.04 1.64 1.26 1oj4B1 LEU 84 HD13 -0.48 0.02 -0.08 -0.04 0.93 0.35 1oj4B1 LEU 84 HD23 -0.33 -0.02 -0.12 -0.04 0.89 0.37 1oj4B1 PRO 85 HA -0.06 -0.02 0.50 -0.51 4.44 4.35 1oj4B1 PRO 85 HB2 -0.08 -0.02 0.00 -0.04 2.28 2.13 1oj4B1 PRO 85 HB3 -0.04 -0.02 0.08 -0.04 2.02 1.99 1oj4B1 PRO 85 HG2 0.02 0.10 0.08 -0.04 2.03 2.18 1oj4B1 PRO 85 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1oj4B1 PRO 85 HD2 -0.11 0.01 0.22 -0.04 3.68 3.76 1oj4B1 PRO 85 HD3 -0.01 0.35 0.11 -0.04 3.65 4.05 1oj4B1 THR 86 H -0.06 0.08 0.17 -0.55 8.28 7.91 1oj4B1 THR 86 HA -0.10 0.03 0.40 -0.75 4.39 3.96 1oj4B1 THR 86 HB -0.05 -0.01 0.12 -0.04 4.32 4.34 1oj4B1 THR 86 HG23 -0.05 0.00 -0.05 -0.04 1.22 1.08 1oj4B1 GLY 87 H -0.12 0.13 0.13 -0.55 8.43 8.02 1oj4B1 GLY 87 HA2 -0.09 -0.04 0.15 -0.51 4.01 3.51 1oj4B1 GLY 87 HA3 -0.07 0.20 0.42 -0.51 4.01 4.04 1oj4B1 SER 88 H -0.28 0.41 -0.29 -0.55 8.46 7.76 1oj4B1 SER 88 HA -0.25 0.07 0.40 -0.75 4.49 3.95 1oj4B1 SER 88 HB2 -0.91 -0.05 0.05 -0.04 3.95 3.00 1oj4B1 SER 88 HB3 -2.20 -0.01 -0.03 -0.04 3.93 1.65 1oj4B1 GLY 89 H 0.12 0.39 0.33 -0.55 8.43 8.72 1oj4B1 GLY 89 HA2 0.16 0.21 0.37 -0.51 4.01 4.24 1oj4B1 GLY 89 HA3 0.08 -0.15 0.22 -0.51 4.01 3.65 1oj4B1 ALA 90 H 0.19 0.70 0.32 -0.55 8.40 9.06 1oj4B1 ALA 90 HA 0.14 0.09 0.64 -0.75 4.34 4.46 1oj4B1 ALA 90 HB3 0.08 0.05 -0.15 -0.04 1.41 1.36 1oj4B1 ASN 91 H 0.06 0.81 0.34 -0.55 8.53 9.19 1oj4B1 ASN 91 HA 0.05 0.16 0.92 -0.75 4.76 5.14 1oj4B1 ASN 91 HB2 0.04 0.07 0.21 -0.04 2.88 3.15 1oj4B1 ASN 91 HB3 0.03 -0.02 0.01 -0.04 2.79 2.77 1oj4B1 ASN 91 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.96 1oj4B1 ASN 91 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.70 1oj4B1 ILE 92 H 0.02 0.74 0.42 -0.55 8.25 8.89 1oj4B1 ILE 92 HA -0.01 0.38 1.14 -0.75 4.18 4.94 1oj4B1 ILE 92 HB -0.04 -0.13 -0.01 -0.04 1.89 1.67 1oj4B1 ILE 92 HG12 -0.09 0.10 -0.25 -0.04 1.49 1.21 1oj4B1 ILE 92 HG13 -0.02 -0.07 -0.64 -0.04 1.21 0.43 1oj4B1 ILE 92 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.74 1oj4B1 ILE 92 HD13 -0.10 -0.01 -0.19 -0.04 0.88 0.54 1oj4B1 SER 93 H -0.00 0.75 0.40 -0.55 8.46 9.06 1oj4B1 SER 93 HA -0.01 0.01 0.86 -0.75 4.49 4.60 1oj4B1 SER 93 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1oj4B1 SER 93 HB3 0.01 0.01 -0.15 -0.04 3.93 3.76 1oj4B1 ILE 94 H -0.02 0.23 0.20 -0.55 8.25 8.11 1oj4B1 ILE 94 HA -0.02 0.30 1.07 -0.75 4.18 4.77 1oj4B1 ILE 94 HB -0.04 0.04 -0.15 -0.04 1.89 1.69 1oj4B1 ILE 94 HG12 -0.04 -0.09 -0.57 -0.04 1.49 0.75 1oj4B1 ILE 94 HG13 -0.05 0.13 -0.12 -0.04 1.21 1.13 1oj4B1 ILE 94 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1oj4B1 ILE 94 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 1oj4B1 ASP 95 H -0.04 0.73 0.29 -0.55 8.40 8.84 1oj4B1 ASP 95 HA -0.03 0.16 0.86 -0.75 4.63 4.86 1oj4B1 ASP 95 HB2 -0.03 0.03 0.07 -0.04 2.71 2.73 1oj4B1 ASP 95 HB3 -0.05 -0.11 0.29 -0.04 2.70 2.79 1oj4B1 LYS 96 H -0.03 0.26 -0.02 -0.55 8.42 8.08 1oj4B1 LYS 96 HA -0.06 -0.02 0.66 -0.75 4.32 4.15 1oj4B1 LYS 96 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.77 1oj4B1 LYS 96 HB3 -0.02 0.04 0.13 -0.04 1.79 1.90 1oj4B1 LYS 96 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.36 1oj4B1 LYS 96 HG3 -0.03 -0.02 -0.09 -0.04 1.46 1.28 1oj4B1 LYS 96 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.50 1oj4B1 LYS 96 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.53 1oj4B1 LYS 96 HE2 -0.03 -0.04 -0.10 -0.04 2.99 2.77 1oj4B1 LYS 96 HE3 -0.03 0.25 -0.06 -0.04 2.99 3.11 1oj4B1 ARG 97 H -0.09 0.04 0.18 -0.55 8.46 8.04 1oj4B1 ARG 97 HA -0.04 0.21 0.80 -0.75 4.34 4.56 1oj4B1 ARG 97 HB2 -0.24 0.04 -0.08 -0.04 1.90 1.58 1oj4B1 ARG 97 HB3 -0.20 0.01 -0.07 -0.04 1.80 1.50 1oj4B1 ARG 97 HG2 -0.08 0.02 -0.06 -0.04 1.67 1.52 1oj4B1 ARG 97 HG3 -0.12 -0.04 -0.24 -0.04 1.67 1.23 1oj4B1 ARG 97 HD2 -0.29 -0.01 -0.02 -0.04 3.22 2.86 1oj4B1 ARG 97 HD3 -0.13 -0.03 -0.03 -0.04 3.22 2.98 1oj4B1 LEU 98 H -0.05 -0.10 0.05 -0.55 8.37 7.72 1oj4B1 LEU 98 HA 0.07 0.19 0.49 -0.75 4.35 4.35 1oj4B1 LEU 98 HB2 -0.02 -0.09 0.05 -0.04 1.64 1.54 1oj4B1 LEU 98 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1oj4B1 LEU 98 HG -0.06 -0.15 0.01 -0.04 1.64 1.40 1oj4B1 LEU 98 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1oj4B1 LEU 98 HD23 0.14 0.04 -0.11 -0.04 0.89 0.92 1oj4B1 PRO 99 HA -0.03 0.17 0.20 -0.51 4.44 4.27 1oj4B1 PRO 99 HB2 -0.27 -0.02 -0.05 -0.04 2.28 1.90 1oj4B1 PRO 99 HB3 -0.32 0.10 -0.00 -0.04 2.02 1.76 1oj4B1 PRO 99 HG2 -0.03 -0.06 -0.04 -0.04 2.03 1.86 1oj4B1 PRO 99 HG3 -0.06 0.09 -0.03 -0.04 2.03 2.00 1oj4B1 PRO 99 HD2 0.12 0.01 0.13 -0.04 3.68 3.90 1oj4B1 PRO 99 HD3 0.15 0.28 0.14 -0.04 3.65 4.19 1oj4B1 GLY 101 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 1oj4B1 GLY 101 HA3 -0.03 -0.03 0.29 -0.51 4.01 3.72 1oj4B1 GLY 102 H -0.06 0.06 0.19 -0.55 8.43 8.07 1oj4B1 GLY 102 HA2 -0.04 -0.16 0.30 -0.51 4.01 3.60 1oj4B1 GLY 102 HA3 -0.03 0.18 0.22 -0.51 4.01 3.87 1oj4B1 GLY 103 H 0.02 0.34 -0.59 -0.55 8.43 7.65 1oj4B1 GLY 103 HA2 0.04 -0.09 0.27 -0.51 4.01 3.72 1oj4B1 GLY 103 HA3 0.03 0.26 0.54 -0.51 4.01 4.32 1oj4B1 LEU 104 H 0.06 0.23 0.01 -0.55 8.37 8.12 1oj4B1 LEU 104 HA 0.10 0.45 0.75 -0.75 4.35 4.90 1oj4B1 LEU 104 HB2 0.10 0.02 0.06 -0.04 1.64 1.78 1oj4B1 LEU 104 HB3 0.15 -0.05 0.14 -0.04 1.64 1.84 1oj4B1 LEU 104 HG 0.11 -0.03 -0.23 -0.04 1.64 1.44 1oj4B1 LEU 104 HD13 0.28 0.01 -0.06 -0.04 0.93 1.11 1oj4B1 LEU 104 HD23 0.11 0.03 -0.10 -0.04 0.89 0.89 1oj4B1 GLY 105 H 0.09 0.04 -0.05 -0.55 8.43 7.97 1oj4B1 GLY 105 HA2 0.13 -0.04 0.26 -0.51 4.01 3.85 1oj4B1 GLY 105 HA3 0.29 0.18 0.28 -0.51 4.01 4.24 1oj4B1 GLY 106 H 0.03 0.15 -0.15 -0.55 8.43 7.91 1oj4B1 GLY 106 HA2 -0.09 0.16 0.23 -0.51 4.01 3.81 1oj4B1 GLY 106 HA3 -0.03 0.14 0.23 -0.51 4.01 3.83 1oj4B1 GLY 107 H -0.03 0.15 -0.10 -0.55 8.43 7.90 1oj4B1 GLY 107 HA2 -0.07 0.05 0.39 -0.51 4.01 3.88 1oj4B1 GLY 107 HA3 -0.04 0.08 0.26 -0.51 4.01 3.81 1oj4B1 SER 108 H -0.04 0.07 -0.30 -0.55 8.46 7.64 1oj4B1 SER 108 HA -0.04 0.09 0.40 -0.75 4.49 4.19 1oj4B1 SER 108 HB2 0.11 0.14 -0.05 -0.04 3.95 4.10 1oj4B1 SER 108 HB3 0.13 0.06 -0.41 -0.04 3.93 3.66 1oj4B1 SER 109 H -0.45 0.55 -0.15 -0.55 8.46 7.87 1oj4B1 SER 109 HA -1.11 0.04 0.41 -0.75 4.49 3.07 1oj4B1 SER 109 HB2 -1.47 0.08 0.04 -0.04 3.95 2.56 1oj4B1 SER 109 HB3 -0.46 -0.01 0.02 -0.04 3.93 3.44 1oj4B1 ASN 110 H -0.22 0.55 -0.15 -0.55 8.53 8.16 1oj4B1 ASN 110 HA -0.15 0.03 0.37 -0.75 4.76 4.26 1oj4B1 ASN 110 HB2 -0.11 0.10 0.09 -0.04 2.88 2.92 1oj4B1 ASN 110 HB3 -0.10 -0.08 -0.05 -0.04 2.79 2.51 1oj4B1 ASN 110 HD21 -0.10 -0.09 -0.03 -0.04 7.03 6.76 1oj4B1 ASN 110 HD22 -0.14 -0.02 -0.09 -0.04 7.74 7.45 1oj4B1 ALA 111 H -0.12 0.41 -0.31 -0.55 8.40 7.82 1oj4B1 ALA 111 HA -0.10 0.02 0.25 -0.75 4.34 3.76 1oj4B1 ALA 111 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1oj4B1 ALA 112 H -0.11 0.56 -0.14 -0.55 8.40 8.17 1oj4B1 ALA 112 HA -0.04 0.03 0.35 -0.75 4.34 3.92 1oj4B1 ALA 112 HB3 0.04 0.04 -0.05 -0.04 1.41 1.40 1oj4B1 THR 113 H -0.14 0.61 -0.20 -0.55 8.28 8.00 1oj4B1 THR 113 HA -0.13 0.05 0.42 -0.75 4.39 3.99 1oj4B1 THR 113 HB -0.14 0.03 0.11 -0.04 4.32 4.29 1oj4B1 THR 113 HG23 -0.07 -0.03 -0.23 -0.04 1.22 0.84 1oj4B1 VAL 114 H -0.18 0.52 -0.23 -0.55 8.24 7.81 1oj4B1 VAL 114 HA -0.35 -0.02 0.38 -0.75 4.13 3.39 1oj4B1 VAL 114 HB -0.16 0.14 0.15 -0.04 2.12 2.20 1oj4B1 VAL 114 HG13 -0.21 0.03 -0.16 -0.04 0.97 0.59 1oj4B1 VAL 114 HG23 -0.17 0.00 -0.01 -0.04 0.95 0.74 1oj4B1 LEU 115 H -0.16 0.62 -0.11 -0.55 8.37 8.17 1oj4B1 LEU 115 HA -0.16 0.01 0.33 -0.75 4.35 3.78 1oj4B1 LEU 115 HB2 -0.08 0.09 0.13 -0.04 1.64 1.74 1oj4B1 LEU 115 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.46 1oj4B1 LEU 115 HG -0.08 0.11 0.05 -0.04 1.64 1.68 1oj4B1 LEU 115 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1oj4B1 LEU 115 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1oj4B1 VAL 116 H -0.18 0.62 -0.15 -0.55 8.24 7.98 1oj4B1 VAL 116 HA -0.15 0.02 0.37 -0.75 4.13 3.61 1oj4B1 VAL 116 HB -0.20 0.06 0.11 -0.04 2.12 2.06 1oj4B1 VAL 116 HG13 -0.23 -0.01 -0.14 -0.04 0.97 0.55 1oj4B1 VAL 116 HG23 -0.07 0.03 0.02 -0.04 0.95 0.89 1oj4B1 ALA 117 H -0.53 0.64 -0.13 -0.55 8.40 7.83 1oj4B1 ALA 117 HA -1.31 0.05 0.43 -0.75 4.34 2.75 1oj4B1 ALA 117 HB3 -1.65 -0.01 0.06 -0.04 1.41 -0.23 1oj4B1 LEU 118 H -0.56 0.72 -0.06 -0.55 8.37 7.91 1oj4B1 LEU 118 HA -0.79 -0.03 0.41 -0.75 4.35 3.18 1oj4B1 LEU 118 HB2 -0.61 0.18 0.07 -0.04 1.64 1.24 1oj4B1 LEU 118 HB3 -1.61 -0.02 -0.03 -0.04 1.64 -0.06 1oj4B1 LEU 118 HG -0.63 0.05 0.02 -0.04 1.64 1.04 1oj4B1 LEU 118 HD13 -0.73 -0.01 -0.10 -0.04 0.93 0.05 1oj4B1 LEU 118 HD23 -0.97 -0.02 -0.11 -0.04 0.89 -0.24 1oj4B1 ASN 119 H -0.26 0.55 -0.26 -0.55 8.53 8.02 1oj4B1 ASN 119 HA 0.02 -0.03 0.43 -0.75 4.76 4.43 1oj4B1 ASN 119 HB2 -0.06 0.11 0.14 -0.04 2.88 3.03 1oj4B1 ASN 119 HB3 -0.07 0.17 0.14 -0.04 2.79 2.99 1oj4B1 ASN 119 HD21 0.02 0.15 0.00 -0.04 7.03 7.16 1oj4B1 ASN 119 HD22 -0.00 0.08 -0.04 -0.04 7.74 7.73 1oj4B1 HIS 120 H -0.09 0.42 -0.33 -0.55 8.41 7.87 1oj4B1 HIS 120 HA -0.01 0.00 0.49 -0.75 4.63 4.36 1oj4B1 HIS 120 HB2 -0.02 0.03 0.12 -0.04 3.26 3.36 1oj4B1 HIS 120 HB3 -0.11 0.14 0.23 -0.04 3.20 3.43 1oj4B1 HIS 120 HD2 0.31 -0.02 -0.12 -0.04 6.97 7.10 1oj4B1 HIS 120 HE1 0.06 -0.03 -0.00 -0.04 7.75 7.73 1oj4B1 LEU 121 H -0.12 0.70 0.13 -0.55 8.37 8.52 1oj4B1 LEU 121 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1oj4B1 LEU 121 HB2 -0.31 -0.00 0.09 -0.04 1.64 1.37 1oj4B1 LEU 121 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 1oj4B1 LEU 121 HG 0.14 0.14 0.07 -0.04 1.64 1.95 1oj4B1 LEU 121 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1oj4B1 LEU 121 HD23 0.33 -0.02 0.00 -0.04 0.89 1.16 1oj4B1 TRP 122 H -0.03 0.72 -0.08 -0.55 7.97 8.03 1oj4B1 TRP 122 HA -0.04 0.06 0.67 -0.75 4.62 4.57 1oj4B1 TRP 122 HB2 -0.05 0.16 0.05 -0.04 3.23 3.36 1oj4B1 TRP 122 HB3 -0.04 -0.03 0.12 -0.04 3.23 3.24 1oj4B1 TRP 122 HD1 -0.02 0.04 -0.07 -0.04 7.22 7.12 1oj4B1 TRP 122 HE1 -0.02 0.30 0.07 -0.04 10.20 10.50 1oj4B1 TRP 122 HE3 -0.05 0.02 -0.12 -0.04 7.59 7.40 1oj4B1 TRP 122 HZ2 -0.03 -0.14 -0.38 -0.04 7.44 6.86 1oj4B1 TRP 122 HZ3 -0.04 0.02 -0.06 -0.04 7.13 7.00 1oj4B1 TRP 122 HH2 -0.04 0.03 -0.15 -0.04 7.19 6.99 1oj4B1 GLN 123 H 0.03 0.22 -0.66 -0.55 8.47 7.51 1oj4B1 GLN 123 HA -0.02 0.04 0.36 -0.75 4.36 3.99 1oj4B1 GLN 123 HB2 0.03 0.09 0.02 -0.04 2.15 2.25 1oj4B1 GLN 123 HB3 -0.01 -0.09 0.14 -0.04 2.02 2.02 1oj4B1 GLN 123 HG2 -0.07 0.10 -0.00 -0.04 2.40 2.39 1oj4B1 GLN 123 HG3 0.03 0.05 -0.42 -0.04 2.39 2.02 1oj4B1 GLN 123 HE21 -0.01 -0.09 0.00 -0.04 6.97 6.84 1oj4B1 GLN 123 HE22 -0.03 0.02 0.02 -0.04 7.69 7.65 1oj4B1 CYS 124 H 0.08 0.37 0.05 -0.55 8.50 8.46 1oj4B1 CYS 124 HA 0.05 0.43 0.52 -0.75 4.58 4.83 1oj4B1 CYS 124 HB2 0.08 -0.16 0.12 -0.04 2.97 2.97 1oj4B1 CYS 124 HB3 0.07 -0.06 0.07 -0.04 2.97 3.01 1oj4B1 GLY 125 H 0.03 0.14 -0.07 -0.55 8.43 7.98 1oj4B1 GLY 125 HA2 0.03 0.01 0.24 -0.51 4.01 3.77 1oj4B1 GLY 125 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 1oj4B1 LEU 126 H 0.03 -0.00 -0.23 -0.55 8.37 7.62 1oj4B1 LEU 126 HA 0.02 0.08 0.49 -0.75 4.35 4.18 1oj4B1 LEU 126 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.60 1oj4B1 LEU 126 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 1oj4B1 LEU 126 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 1oj4B1 LEU 126 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.79 1oj4B1 LEU 126 HD23 0.03 0.02 -0.15 -0.04 0.89 0.75 1oj4B1 SER 127 H 0.02 0.04 0.08 -0.55 8.46 8.06 1oj4B1 SER 127 HA 0.02 0.26 0.50 -0.75 4.49 4.52 1oj4B1 SER 127 HB2 0.02 0.08 0.14 -0.04 3.95 4.15 1oj4B1 SER 127 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 1oj4B1 ASP 129 HA 0.02 0.01 0.31 -0.75 4.63 4.22 1oj4B1 ASP 129 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1oj4B1 ASP 129 HB3 0.01 0.03 -0.15 -0.04 2.70 2.55 1oj4B1 GLU 130 H 0.02 0.14 -0.97 -0.55 8.60 7.24 1oj4B1 GLU 130 HA 0.01 0.03 0.44 -0.75 4.29 4.02 1oj4B1 GLU 130 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 1oj4B1 GLU 130 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 1oj4B1 GLU 130 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1oj4B1 GLU 130 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.24 1oj4B1 LEU 131 H 0.01 0.60 0.20 -0.55 8.37 8.63 1oj4B1 LEU 131 HA 0.00 0.07 0.37 -0.75 4.35 4.04 1oj4B1 LEU 131 HB2 0.01 -0.00 -0.08 -0.04 1.64 1.53 1oj4B1 LEU 131 HB3 -0.01 -0.03 -0.11 -0.04 1.64 1.45 1oj4B1 LEU 131 HG 0.00 0.14 -0.11 -0.04 1.64 1.63 1oj4B1 LEU 131 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1oj4B1 LEU 131 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 1oj4B1 ALA 132 H 0.02 0.10 -0.33 -0.55 8.40 7.64 1oj4B1 ALA 132 HA 0.01 0.00 0.28 -0.75 4.34 3.88 1oj4B1 ALA 132 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1oj4B1 GLU 133 H 0.01 0.41 -0.39 -0.55 8.60 8.08 1oj4B1 GLU 133 HA -0.00 -0.05 0.26 -0.75 4.29 3.74 1oj4B1 GLU 133 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 1oj4B1 GLU 133 HB3 0.00 0.20 0.17 -0.04 1.99 2.33 1oj4B1 GLU 133 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 1oj4B1 GLU 133 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.28 1oj4B1 GLY 135 HA2 -0.00 -0.11 0.25 -0.51 4.01 3.64 1oj4B1 GLY 135 HA3 0.00 0.00 0.10 -0.51 4.01 3.60 1oj4B1 LEU 136 H -0.00 0.65 -0.91 -0.55 8.37 7.57 1oj4B1 LEU 136 HA 0.00 0.10 0.44 -0.75 4.35 4.13 1oj4B1 LEU 136 HB2 -0.01 0.06 0.11 -0.04 1.64 1.76 1oj4B1 LEU 136 HB3 -0.01 0.25 0.17 -0.04 1.64 2.01 1oj4B1 LEU 136 HG -0.04 -0.03 -0.16 -0.04 1.64 1.36 1oj4B1 LEU 136 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.83 1oj4B1 LEU 136 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1oj4B1 THR 137 H -0.01 0.33 -0.05 -0.55 8.28 8.00 1oj4B1 THR 137 HA -0.02 0.02 0.35 -0.75 4.39 3.98 1oj4B1 THR 137 HB -0.01 -0.04 0.06 -0.04 4.32 4.28 1oj4B1 THR 137 HG23 -0.01 0.04 -0.00 -0.04 1.22 1.20 1oj4B1 LEU 138 H 0.00 0.45 -0.52 -0.55 8.37 7.75 1oj4B1 LEU 138 HA 0.01 0.11 0.63 -0.75 4.35 4.34 1oj4B1 LEU 138 HB2 -0.00 0.13 0.04 -0.04 1.64 1.77 1oj4B1 LEU 138 HB3 -0.00 -0.12 0.04 -0.04 1.64 1.52 1oj4B1 LEU 138 HG -0.00 -0.01 -0.11 -0.04 1.64 1.48 1oj4B1 LEU 138 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1oj4B1 LEU 138 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.66 1oj4B1 GLY 139 H 0.02 0.45 -0.06 -0.55 8.43 8.30 1oj4B1 GLY 139 HA2 0.07 0.02 0.38 -0.51 4.01 3.97 1oj4B1 GLY 139 HA3 0.05 -0.06 0.39 -0.51 4.01 3.88 1oj4B1 ALA 140 H 0.11 0.14 0.14 -0.55 8.40 8.24 1oj4B1 ALA 140 HA 0.04 0.13 0.43 -0.75 4.34 4.18 1oj4B1 ALA 140 HB3 0.13 0.05 0.08 -0.04 1.41 1.63 1oj4B1 ASP 141 H 0.10 -0.00 -0.20 -0.55 8.40 7.74 1oj4B1 ASP 141 HA -0.05 0.20 0.50 -0.75 4.63 4.53 1oj4B1 ASP 141 HB2 0.15 -0.08 -0.01 -0.04 2.71 2.72 1oj4B1 ASP 141 HB3 0.20 0.04 -0.01 -0.04 2.70 2.89 1oj4B1 VAL 142 H 0.06 0.33 -0.55 -0.55 8.24 7.53 1oj4B1 VAL 142 HA 0.18 0.02 0.20 -0.75 4.13 3.77 1oj4B1 VAL 142 HB 0.03 0.30 -0.14 -0.04 2.12 2.26 1oj4B1 VAL 142 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1oj4B1 VAL 142 HG23 0.02 -0.04 -0.05 -0.04 0.95 0.83 1oj4B1 PRO 143 HA 0.02 0.04 0.37 -0.51 4.44 4.36 1oj4B1 PRO 143 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 1oj4B1 PRO 143 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1oj4B1 PRO 143 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.98 1oj4B1 PRO 143 HG3 0.00 0.24 -0.00 -0.04 2.03 2.23 1oj4B1 PRO 143 HD2 -0.00 0.24 -0.35 -0.04 3.68 3.53 1oj4B1 PRO 143 HD3 0.02 0.23 -0.11 -0.04 3.65 3.75 1oj4B1 VAL 144 H -0.22 0.22 -0.36 -0.55 8.24 7.33 1oj4B1 VAL 144 HA -0.15 0.07 0.32 -0.75 4.13 3.61 1oj4B1 VAL 144 HB -0.75 0.06 0.01 -0.04 2.12 1.40 1oj4B1 VAL 144 HG13 -1.28 0.05 -0.08 -0.04 0.97 -0.38 1oj4B1 VAL 144 HG23 -0.49 -0.01 -0.12 -0.04 0.95 0.29 1oj4B1 PHE 145 H -0.04 0.29 -0.28 -0.55 8.34 7.76 1oj4B1 PHE 145 HA 0.12 0.01 0.31 -0.75 4.62 4.30 1oj4B1 PHE 145 HB2 -0.02 0.16 0.05 -0.04 3.15 3.30 1oj4B1 PHE 145 HB3 -0.02 -0.02 -0.05 -0.04 3.06 2.93 1oj4B1 PHE 145 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.17 1oj4B1 PHE 145 HE2 0.09 -0.01 -0.23 -0.04 7.38 7.18 1oj4B1 PHE 145 HZ 0.06 -0.02 -0.14 -0.04 7.32 7.18 1oj4B1 VAL 146 H 0.12 0.39 -0.22 -0.55 8.24 7.97 1oj4B1 VAL 146 HA 0.13 0.05 0.38 -0.75 4.13 3.93 1oj4B1 VAL 146 HB 0.05 0.06 0.07 -0.04 2.12 2.25 1oj4B1 VAL 146 HG13 0.05 -0.03 -0.31 -0.04 0.97 0.64 1oj4B1 VAL 146 HG23 0.03 0.06 -0.14 -0.04 0.95 0.86 1oj4B1 ARG 147 H 0.04 0.52 -0.13 -0.55 8.46 8.35 1oj4B1 ARG 147 HA 0.07 0.05 0.39 -0.75 4.34 4.11 1oj4B1 ARG 147 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 1oj4B1 ARG 147 HB3 0.02 -0.05 0.06 -0.04 1.80 1.80 1oj4B1 ARG 147 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.61 1oj4B1 ARG 147 HG3 0.02 0.15 0.04 -0.04 1.67 1.84 1oj4B1 ARG 147 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1oj4B1 ARG 147 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 1oj4B1 GLY 148 H -0.03 0.36 -0.36 -0.55 8.43 7.85 1oj4B1 GLY 148 HA2 -0.47 -0.01 0.26 -0.51 4.01 3.28 1oj4B1 GLY 148 HA3 -1.43 0.05 0.22 -0.51 4.01 2.34 1oj4B1 HIS 149 H 0.15 0.18 -0.18 -0.55 8.41 8.01 1oj4B1 HIS 149 HA 0.19 0.30 1.15 -0.75 4.63 5.51 1oj4B1 HIS 149 HB2 -0.01 0.00 -0.08 -0.04 3.26 3.14 1oj4B1 HIS 149 HB3 0.01 0.00 0.01 -0.04 3.20 3.18 1oj4B1 HIS 149 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 1oj4B1 HIS 149 HE1 0.02 0.11 0.01 -0.04 7.75 7.85 1oj4B1 ALA 150 H -0.37 0.58 0.38 -0.55 8.40 8.44 1oj4B1 ALA 150 HA -0.36 0.02 0.52 -0.75 4.34 3.77 1oj4B1 ALA 150 HB3 -0.12 0.02 0.25 -0.04 1.41 1.52 1oj4B1 ALA 151 H -0.06 0.38 0.37 -0.55 8.40 8.54 1oj4B1 ALA 151 HA 0.10 0.04 0.88 -0.75 4.34 4.60 1oj4B1 ALA 151 HB3 0.07 0.01 -0.27 -0.04 1.41 1.17 1oj4B1 PHE 152 H 0.21 0.67 0.34 -0.55 8.34 9.00 1oj4B1 PHE 152 HA -0.11 0.20 0.93 -0.75 4.62 4.88 1oj4B1 PHE 152 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 1oj4B1 PHE 152 HB3 0.03 0.01 0.19 -0.04 3.06 3.25 1oj4B1 PHE 152 HD2 0.13 -0.00 -0.15 -0.04 7.28 7.22 1oj4B1 PHE 152 HE2 0.18 -0.02 -0.13 -0.04 7.38 7.37 1oj4B1 PHE 152 HZ 0.09 0.03 -0.04 -0.04 7.32 7.36 1oj4B1 ALA 153 H -0.79 0.59 0.39 -0.55 8.40 8.04 1oj4B1 ALA 153 HA -0.08 0.41 0.97 -0.75 4.34 4.89 1oj4B1 ALA 153 HB3 0.03 -0.04 -0.22 -0.04 1.41 1.13 1oj4B1 GLU 154 H -0.03 0.50 0.22 -0.55 8.60 8.75 1oj4B1 GLU 154 HA -0.08 0.55 0.92 -0.75 4.29 4.93 1oj4B1 GLU 154 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 1oj4B1 GLU 154 HB3 0.06 -0.11 0.27 -0.04 1.99 2.17 1oj4B1 GLU 154 HG2 0.05 0.10 -0.06 -0.04 2.34 2.38 1oj4B1 GLU 154 HG3 0.30 0.02 -0.10 -0.04 2.34 2.52 1oj4B1 GLY 155 H 0.03 0.19 0.21 -0.55 8.43 8.32 1oj4B1 GLY 155 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 1oj4B1 GLY 155 HA3 0.02 0.00 0.65 -0.51 4.01 4.17 1oj4B1 VAL 156 H 0.02 0.12 0.20 -0.55 8.24 8.03 1oj4B1 VAL 156 HA 0.06 0.34 0.90 -0.75 4.13 4.67 1oj4B1 VAL 156 HB 0.14 0.01 0.19 -0.04 2.12 2.43 1oj4B1 VAL 156 HG13 0.04 0.03 -0.11 -0.04 0.97 0.89 1oj4B1 VAL 156 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 1oj4B1 GLY 157 H 0.03 0.27 -0.22 -0.55 8.43 7.96 1oj4B1 GLY 157 HA2 0.07 0.01 0.05 -0.51 4.01 3.64 1oj4B1 GLY 157 HA3 0.17 0.18 0.71 -0.51 4.01 4.56 1oj4B1 GLU 158 H 0.04 -0.12 0.13 -0.55 8.60 8.10 1oj4B1 GLU 158 HA 0.02 0.24 0.72 -0.75 4.29 4.52 1oj4B1 GLU 158 HB2 0.00 0.08 0.08 -0.04 2.09 2.22 1oj4B1 GLU 158 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 1oj4B1 GLU 158 HG2 0.01 0.04 -0.40 -0.04 2.34 1.94 1oj4B1 GLU 158 HG3 -0.00 0.07 -0.04 -0.04 2.34 2.32 1oj4B1 ILE 159 H 0.03 0.21 -0.02 -0.55 8.25 7.92 1oj4B1 ILE 159 HA 0.03 0.17 0.68 -0.75 4.18 4.31 1oj4B1 ILE 159 HB 0.04 -0.19 0.01 -0.04 1.89 1.70 1oj4B1 ILE 159 HG12 0.02 0.12 -0.06 -0.04 1.49 1.53 1oj4B1 ILE 159 HG13 0.02 -0.14 -0.06 -0.04 1.21 0.99 1oj4B1 ILE 159 HG23 0.05 0.03 -0.08 -0.04 0.93 0.89 1oj4B1 ILE 159 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1oj4B1 LEU 160 H 0.04 0.25 0.12 -0.55 8.37 8.24 1oj4B1 LEU 160 HA 0.08 0.35 0.78 -0.75 4.35 4.81 1oj4B1 LEU 160 HB2 0.03 0.00 -0.01 -0.04 1.64 1.62 1oj4B1 LEU 160 HB3 0.04 0.04 -0.20 -0.04 1.64 1.48 1oj4B1 LEU 160 HG 0.03 -0.17 -0.60 -0.04 1.64 0.86 1oj4B1 LEU 160 HD13 -0.03 0.00 -0.19 -0.04 0.93 0.67 1oj4B1 LEU 160 HD23 0.05 0.04 -0.26 -0.04 0.89 0.68 1oj4B1 THR 161 H 0.14 0.68 0.29 -0.55 8.28 8.84 1oj4B1 THR 161 HA 0.05 0.20 0.89 -0.75 4.39 4.77 1oj4B1 THR 161 HB 0.20 -0.10 0.17 -0.04 4.32 4.55 1oj4B1 THR 161 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1oj4B1 PRO 162 HA 0.06 0.30 0.63 -0.51 4.44 4.92 1oj4B1 PRO 162 HB2 -0.20 -0.05 0.07 -0.04 2.28 2.06 1oj4B1 PRO 162 HB3 -0.41 0.11 0.10 -0.04 2.02 1.78 1oj4B1 PRO 162 HG2 -0.09 0.01 0.09 -0.04 2.03 2.00 1oj4B1 PRO 162 HG3 -0.05 0.08 0.04 -0.04 2.03 2.06 1oj4B1 PRO 162 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1oj4B1 PRO 162 HD3 0.01 0.21 0.15 -0.04 3.65 3.98 1oj4B1 VAL 163 H 0.15 0.55 0.27 -0.55 8.24 8.66 1oj4B1 VAL 163 HA 0.05 0.11 0.61 -0.75 4.13 4.15 1oj4B1 VAL 163 HB 0.08 -0.09 0.05 -0.04 2.12 2.12 1oj4B1 VAL 163 HG13 0.06 0.02 -0.17 -0.04 0.97 0.85 1oj4B1 VAL 163 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.81 1oj4B1 ASP 164 H 0.09 0.10 -0.01 -0.55 8.40 8.03 1oj4B1 ASP 164 HA 0.12 0.26 0.98 -0.75 4.63 5.24 1oj4B1 ASP 164 HB2 0.08 -0.05 0.12 -0.04 2.71 2.81 1oj4B1 ASP 164 HB3 0.08 0.02 0.08 -0.04 2.70 2.84 1oj4B1 PRO 165 HA 0.11 0.08 0.41 -0.51 4.44 4.53 1oj4B1 PRO 165 HB2 0.13 0.13 -0.04 -0.04 2.28 2.46 1oj4B1 PRO 165 HB3 0.16 -0.03 0.01 -0.04 2.02 2.12 1oj4B1 PRO 165 HG2 0.02 0.05 -0.10 -0.04 2.03 1.95 1oj4B1 PRO 165 HG3 -0.00 0.02 -0.11 -0.04 2.03 1.90 1oj4B1 PRO 165 HD2 0.04 0.16 0.03 -0.04 3.68 3.87 1oj4B1 PRO 165 HD3 0.06 0.02 -0.31 -0.04 3.65 3.38 1oj4B1 PRO 166 HA 0.04 0.02 0.43 -0.51 4.44 4.42 1oj4B1 PRO 166 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.25 1oj4B1 PRO 166 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1oj4B1 PRO 166 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 1oj4B1 PRO 166 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1oj4B1 PRO 166 HD2 0.10 0.10 0.18 -0.04 3.68 4.02 1oj4B1 PRO 166 HD3 0.09 0.14 0.21 -0.04 3.65 4.04 1oj4B1 GLU 167 H 0.02 0.10 0.12 -0.55 8.60 8.30 1oj4B1 GLU 167 HA 0.00 0.14 0.73 -0.75 4.29 4.41 1oj4B1 GLU 167 HB2 -0.02 -0.11 0.27 -0.04 2.09 2.19 1oj4B1 GLU 167 HB3 -0.08 0.26 0.23 -0.04 1.99 2.36 1oj4B1 GLU 167 HG2 -0.02 0.00 -0.09 -0.04 2.34 2.19 1oj4B1 GLU 167 HG3 0.00 0.06 -0.00 -0.04 2.34 2.35 1oj4B1 LYS 168 H -0.04 0.22 0.00 -0.55 8.42 8.05 1oj4B1 LYS 168 HA -0.03 0.14 0.59 -0.75 4.32 4.27 1oj4B1 LYS 168 HB2 -0.64 -0.02 -0.04 -0.04 1.87 1.13 1oj4B1 LYS 168 HB3 -0.18 0.16 0.16 -0.04 1.79 1.89 1oj4B1 LYS 168 HG2 -0.02 -0.06 -0.21 -0.04 1.46 1.13 1oj4B1 LYS 168 HG3 0.00 0.10 -0.11 -0.04 1.46 1.41 1oj4B1 LYS 168 HD2 -0.07 -0.02 -0.09 -0.04 1.69 1.47 1oj4B1 LYS 168 HD3 -0.02 -0.04 -0.13 -0.04 1.68 1.44 1oj4B1 LYS 168 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 1oj4B1 LYS 168 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 1oj4B1 TRP 169 H 0.13 0.61 0.25 -0.55 7.97 8.41 1oj4B1 TRP 169 HA -0.07 0.14 0.89 -0.75 4.62 4.83 1oj4B1 TRP 169 HB2 0.01 0.01 -0.23 -0.04 3.23 2.98 1oj4B1 TRP 169 HB3 0.01 -0.01 -0.14 -0.04 3.23 3.04 1oj4B1 TRP 169 HD1 -0.02 0.18 -0.24 -0.04 7.22 7.10 1oj4B1 TRP 169 HE1 0.01 0.06 -0.00 -0.04 10.20 10.22 1oj4B1 TRP 169 HE3 0.03 0.04 -0.24 -0.04 7.59 7.39 1oj4B1 TRP 169 HZ2 0.02 0.03 0.00 -0.04 7.44 7.46 1oj4B1 TRP 169 HZ3 0.05 0.07 -0.10 -0.04 7.13 7.11 1oj4B1 TRP 169 HH2 0.03 0.05 -0.00 -0.04 7.19 7.23 1oj4B1 TYR 170 H 0.29 0.61 0.31 -0.55 8.29 8.95 1oj4B1 TYR 170 HA 0.30 0.40 1.17 -0.75 4.56 5.67 1oj4B1 TYR 170 HB2 0.02 -0.01 -0.03 -0.04 3.06 2.99 1oj4B1 TYR 170 HB3 0.09 0.01 -0.12 -0.04 2.98 2.91 1oj4B1 TYR 170 HD2 0.09 0.06 -0.26 -0.04 7.15 7.00 1oj4B1 TYR 170 HE2 -0.01 -0.00 -0.11 -0.04 6.85 6.69 1oj4B1 LEU 171 H 0.40 0.56 0.30 -0.55 8.37 9.08 1oj4B1 LEU 171 HA 0.01 0.25 0.96 -0.75 4.35 4.81 1oj4B1 LEU 171 HB2 0.23 -0.03 0.04 -0.04 1.64 1.84 1oj4B1 LEU 171 HB3 0.27 -0.05 0.17 -0.04 1.64 1.99 1oj4B1 LEU 171 HG -0.05 0.01 -0.09 -0.04 1.64 1.47 1oj4B1 LEU 171 HD13 -0.06 0.02 -0.16 -0.04 0.93 0.69 1oj4B1 LEU 171 HD23 -0.07 0.02 -0.32 -0.04 0.89 0.49 1oj4B1 VAL 172 H -0.48 0.72 0.28 -0.55 8.24 8.20 1oj4B1 VAL 172 HA -0.07 0.25 1.06 -0.75 4.13 4.61 1oj4B1 VAL 172 HB -1.73 -0.02 0.08 -0.04 2.12 0.41 1oj4B1 VAL 172 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1oj4B1 VAL 172 HG23 -0.17 -0.01 -0.22 -0.04 0.95 0.51 1oj4B1 ALA 173 H -0.03 0.76 0.41 -0.55 8.40 9.00 1oj4B1 ALA 173 HA -0.08 0.32 0.90 -0.75 4.34 4.72 1oj4B1 ALA 173 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.23 1oj4B1 HIS 174 H -0.15 0.85 0.17 -0.55 8.41 8.73 1oj4B1 HIS 174 HA 0.05 0.12 0.49 -0.75 4.63 4.54 1oj4B1 HIS 174 HB2 0.05 0.00 0.02 -0.04 3.26 3.29 1oj4B1 HIS 174 HB3 0.05 0.05 -0.17 -0.04 3.20 3.10 1oj4B1 HIS 174 HD2 0.13 0.06 -0.10 -0.04 6.97 7.01 1oj4B1 HIS 174 HE1 0.07 -0.00 -0.07 -0.04 7.75 7.71 1oj4B1 PRO 175 HA 0.27 0.48 0.63 -0.51 4.44 5.30 1oj4B1 PRO 175 HB2 0.23 -0.04 0.05 -0.04 2.28 2.47 1oj4B1 PRO 175 HB3 0.43 0.11 0.02 -0.04 2.02 2.53 1oj4B1 PRO 175 HG2 0.14 -0.12 -0.05 -0.04 2.03 1.97 1oj4B1 PRO 175 HG3 0.18 0.05 -0.28 -0.04 2.03 1.94 1oj4B1 PRO 175 HD2 0.17 0.06 0.14 -0.04 3.68 4.00 1oj4B1 PRO 175 HD3 0.15 0.25 0.11 -0.04 3.65 4.12 1oj4B1 GLY 176 H 0.38 0.04 -0.41 -0.55 8.43 7.90 1oj4B1 GLY 176 HA2 0.29 0.04 0.21 -0.51 4.01 4.05 1oj4B1 GLY 176 HA3 0.15 0.23 0.77 -0.51 4.01 4.65 1oj4B1 VAL 177 H 0.12 0.04 -0.21 -0.55 8.24 7.63 1oj4B1 VAL 177 HA 0.06 0.13 0.48 -0.75 4.13 4.05 1oj4B1 VAL 177 HB 0.10 0.00 0.01 -0.04 2.12 2.20 1oj4B1 VAL 177 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 1oj4B1 VAL 177 HG23 0.14 0.03 -0.06 -0.04 0.95 1.02 1oj4B1 SER 178 H 0.02 0.20 0.14 -0.55 8.46 8.27 1oj4B1 SER 178 HA -0.05 0.06 0.91 -0.75 4.49 4.66 1oj4B1 SER 178 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1oj4B1 SER 178 HB3 0.01 0.00 0.20 -0.04 3.93 4.09 1oj4B1 ILE 179 H -0.14 0.07 0.05 -0.55 8.25 7.68 1oj4B1 ILE 179 HA -0.13 0.21 0.74 -0.75 4.18 4.25 1oj4B1 ILE 179 HB -0.22 -0.01 -0.17 -0.04 1.89 1.45 1oj4B1 ILE 179 HG12 -1.44 0.05 -0.15 -0.04 1.49 -0.09 1oj4B1 ILE 179 HG13 -0.48 -0.09 -0.20 -0.04 1.21 0.40 1oj4B1 ILE 179 HG23 -0.15 0.05 -0.18 -0.04 0.93 0.60 1oj4B1 ILE 179 HD13 -0.64 -0.01 -0.03 -0.04 0.88 0.16 1oj4B1 PRO 180 HA 0.01 0.06 0.57 -0.51 4.44 4.57 1oj4B1 PRO 180 HB2 0.04 -0.11 0.05 -0.04 2.28 2.22 1oj4B1 PRO 180 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1oj4B1 PRO 180 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 1oj4B1 PRO 180 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 1oj4B1 PRO 180 HD2 0.07 0.04 0.22 -0.04 3.68 3.97 1oj4B1 PRO 180 HD3 0.03 0.37 0.36 -0.04 3.65 4.38 1oj4B1 THR 181 H 0.03 0.14 0.20 -0.55 8.28 8.09 1oj4B1 THR 181 HA 0.03 0.06 0.38 -0.75 4.39 4.10 1oj4B1 THR 181 HB 0.08 0.06 0.14 -0.04 4.32 4.56 1oj4B1 THR 181 HG23 0.25 -0.01 -0.01 -0.04 1.22 1.41 1oj4B1 PRO 182 HA 0.12 0.06 0.37 -0.51 4.44 4.48 1oj4B1 PRO 182 HB2 0.04 0.08 -0.10 -0.04 2.28 2.26 1oj4B1 PRO 182 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 1oj4B1 PRO 182 HG2 0.04 0.04 -0.04 -0.04 2.03 2.03 1oj4B1 PRO 182 HG3 0.03 0.08 0.02 -0.04 2.03 2.12 1oj4B1 PRO 182 HD2 0.04 -0.08 -0.11 -0.04 3.68 3.49 1oj4B1 PRO 182 HD3 0.04 0.13 0.09 -0.04 3.65 3.88 1oj4B1 VAL 183 H 0.05 0.34 -0.35 -0.55 8.24 7.74 1oj4B1 VAL 183 HA 0.06 0.06 0.35 -0.75 4.13 3.84 1oj4B1 VAL 183 HB 0.10 0.13 0.07 -0.04 2.12 2.38 1oj4B1 VAL 183 HG13 0.15 -0.00 -0.09 -0.04 0.97 0.99 1oj4B1 VAL 183 HG23 0.08 -0.02 0.04 -0.04 0.95 1.01 1oj4B1 ILE 184 H 0.01 0.32 -0.16 -0.55 8.25 7.87 1oj4B1 ILE 184 HA -0.01 0.07 0.57 -0.75 4.18 4.06 1oj4B1 ILE 184 HB -0.22 0.06 0.17 -0.04 1.89 1.86 1oj4B1 ILE 184 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.39 1oj4B1 ILE 184 HG13 -0.10 0.22 0.08 -0.04 1.21 1.37 1oj4B1 ILE 184 HG23 -0.27 -0.02 -0.07 -0.04 0.93 0.53 1oj4B1 ILE 184 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.82 1oj4B1 PHE 185 H 0.01 0.34 0.00 -0.55 8.34 8.15 1oj4B1 PHE 185 HA -0.25 0.05 0.32 -0.75 4.62 3.99 1oj4B1 PHE 185 HB2 -0.09 -0.02 0.07 -0.04 3.15 3.07 1oj4B1 PHE 185 HB3 -0.10 0.06 -0.01 -0.04 3.06 2.96 1oj4B1 PHE 185 HD2 -0.59 0.04 -0.02 -0.04 7.28 6.66 1oj4B1 PHE 185 HE2 -0.12 -0.02 -0.05 -0.04 7.38 7.15 1oj4B1 PHE 185 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.14 1oj4B1 LYS 186 H 0.09 0.44 -0.36 -0.55 8.42 8.03 1oj4B1 LYS 186 HA 0.13 0.13 0.58 -0.75 4.32 4.41 1oj4B1 LYS 186 HB2 0.06 0.12 0.05 -0.04 1.87 2.07 1oj4B1 LYS 186 HB3 0.06 -0.08 0.10 -0.04 1.79 1.84 1oj4B1 LYS 186 HG2 0.09 0.02 -0.04 -0.04 1.46 1.49 1oj4B1 LYS 186 HG3 0.07 -0.01 0.01 -0.04 1.46 1.50 1oj4B1 LYS 186 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1oj4B1 LYS 186 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 1oj4B1 LYS 186 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1oj4B1 LYS 186 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1oj4B1 ASP 187 H 0.03 0.38 -0.48 -0.55 8.40 7.78 1oj4B1 ASP 187 HA 0.03 0.07 0.51 -0.75 4.63 4.48 1oj4B1 ASP 187 HB2 0.01 0.18 0.21 -0.04 2.71 3.06 1oj4B1 ASP 187 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.70 1oj4B1 PRO 188 HA 0.04 0.13 0.39 -0.51 4.44 4.49 1oj4B1 PRO 188 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 1oj4B1 PRO 188 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1oj4B1 PRO 188 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1oj4B1 PRO 188 HG3 0.02 0.08 0.12 -0.04 2.03 2.22 1oj4B1 PRO 188 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 1oj4B1 PRO 188 HD3 0.02 0.25 0.31 -0.04 3.65 4.19 1oj4B1 GLU 189 H 0.01 0.05 -0.31 -0.55 8.60 7.80 1oj4B1 GLU 189 HA 0.02 0.18 0.60 -0.75 4.29 4.33 1oj4B1 GLU 189 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 1oj4B1 GLU 189 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 1oj4B1 GLU 189 HG2 0.01 0.02 -0.02 -0.04 2.34 2.30 1oj4B1 GLU 189 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.15 1oj4B1 LEU 190 H 0.02 0.35 -0.40 -0.55 8.37 7.80 1oj4B1 LEU 190 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 1oj4B1 LEU 190 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.65 1oj4B1 LEU 190 HB3 0.02 0.13 0.02 -0.04 1.64 1.77 1oj4B1 LEU 190 HG -0.03 0.20 -0.19 -0.04 1.64 1.58 1oj4B1 LEU 190 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 1oj4B1 LEU 190 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1oj4B1 PRO 191 HA 0.04 0.01 0.53 -0.51 4.44 4.51 1oj4B1 PRO 191 HB2 0.05 -0.07 0.16 -0.04 2.28 2.38 1oj4B1 PRO 191 HB3 0.04 -0.02 0.14 -0.04 2.02 2.14 1oj4B1 PRO 191 HG2 0.02 0.02 0.22 -0.04 2.03 2.25 1oj4B1 PRO 191 HG3 0.02 0.05 0.15 -0.04 2.03 2.22 1oj4B1 PRO 191 HD2 -0.01 0.12 0.25 -0.04 3.68 3.99 1oj4B1 PRO 191 HD3 -0.00 0.15 0.30 -0.04 3.65 4.06 1oj4B1 ARG 192 H 0.06 0.09 0.17 -0.55 8.46 8.23 1oj4B1 ARG 192 HA 0.14 0.18 0.75 -0.75 4.34 4.65 1oj4B1 ARG 192 HB2 0.09 -0.00 -0.04 -0.04 1.90 1.91 1oj4B1 ARG 192 HB3 0.14 -0.11 0.04 -0.04 1.80 1.83 1oj4B1 ARG 192 HG2 0.25 0.01 -0.21 -0.04 1.67 1.68 1oj4B1 ARG 192 HG3 0.12 0.32 -0.36 -0.04 1.67 1.71 1oj4B1 ARG 192 HD2 0.13 -0.01 -0.07 -0.04 3.22 3.23 1oj4B1 ARG 192 HD3 0.19 -0.12 -0.09 -0.04 3.22 3.17 1oj4B1 ASN 193 H 0.06 -0.02 0.02 -0.55 8.53 8.04 1oj4B1 ASN 193 HA 0.05 0.35 0.77 -0.75 4.76 5.18 1oj4B1 ASN 193 HB2 0.03 0.00 0.03 -0.04 2.88 2.90 1oj4B1 ASN 193 HB3 0.02 0.00 0.14 -0.04 2.79 2.92 1oj4B1 ASN 193 HD21 0.04 0.05 -0.12 -0.04 7.03 6.95 1oj4B1 ASN 193 HD22 0.04 -0.06 -0.10 -0.04 7.74 7.58 1oj4B1 THR 194 H 0.06 0.37 0.01 -0.55 8.28 8.17 1oj4B1 THR 194 HA 0.00 0.05 0.52 -0.75 4.39 4.20 1oj4B1 THR 194 HB 0.08 -0.00 -0.18 -0.04 4.32 4.18 1oj4B1 THR 194 HG23 -0.09 0.04 -0.09 -0.04 1.22 1.04 1oj4B1 PRO 195 HA -0.00 0.04 0.39 -0.51 4.44 4.35 1oj4B1 PRO 195 HB2 -0.05 -0.01 -0.06 -0.04 2.28 2.12 1oj4B1 PRO 195 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1oj4B1 PRO 195 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 1oj4B1 PRO 195 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1oj4B1 PRO 195 HD2 -0.06 0.04 0.17 -0.04 3.68 3.78 1oj4B1 PRO 195 HD3 -0.02 0.17 0.30 -0.04 3.65 4.06 1oj4B1 LYS 196 H 0.01 0.08 0.15 -0.55 8.42 8.11 1oj4B1 LYS 196 HA 0.04 0.07 0.51 -0.75 4.32 4.18 1oj4B1 LYS 196 HB2 0.02 -0.04 0.12 -0.04 1.87 1.94 1oj4B1 LYS 196 HB3 0.05 0.00 -0.03 -0.04 1.79 1.77 1oj4B1 LYS 196 HG2 0.06 0.03 -0.02 -0.04 1.46 1.49 1oj4B1 LYS 196 HG3 0.04 0.07 0.03 -0.04 1.46 1.55 1oj4B1 LYS 196 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.66 1oj4B1 LYS 196 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1oj4B1 LYS 196 HE2 0.09 0.02 -0.02 -0.04 2.99 3.03 1oj4B1 LYS 196 HE3 0.09 0.04 -0.01 -0.04 2.99 3.06 1oj4B1 ARG 197 H 0.04 0.19 0.15 -0.55 8.46 8.28 1oj4B1 ARG 197 HA -0.03 0.17 0.81 -0.75 4.34 4.54 1oj4B1 ARG 197 HB2 -0.10 0.03 -0.05 -0.04 1.90 1.74 1oj4B1 ARG 197 HB3 -0.08 -0.10 0.03 -0.04 1.80 1.61 1oj4B1 ARG 197 HG2 -0.07 -0.03 -0.11 -0.04 1.67 1.42 1oj4B1 ARG 197 HG3 -0.09 0.11 -0.70 -0.04 1.67 0.95 1oj4B1 ARG 197 HD2 -0.16 -0.04 -0.10 -0.04 3.22 2.87 1oj4B1 ARG 197 HD3 -0.14 -0.01 -0.10 -0.04 3.22 2.93 1oj4B1 SER 198 H -0.05 0.11 0.11 -0.55 8.46 8.09 1oj4B1 SER 198 HA -0.07 0.17 0.49 -0.75 4.49 4.32 1oj4B1 SER 198 HB2 -0.07 0.03 0.12 -0.04 3.95 3.99 1oj4B1 SER 198 HB3 -0.04 0.10 0.11 -0.04 3.93 4.06 1oj4B1 ILE 199 H -0.26 0.20 0.15 -0.55 8.25 7.79 1oj4B1 ILE 199 HA -0.52 0.13 0.40 -0.75 4.18 3.44 1oj4B1 ILE 199 HB -0.24 -0.05 0.14 -0.04 1.89 1.70 1oj4B1 ILE 199 HG12 -1.92 0.04 0.03 -0.04 1.49 -0.41 1oj4B1 ILE 199 HG13 -0.68 -0.04 0.09 -0.04 1.21 0.55 1oj4B1 ILE 199 HG23 -0.16 0.03 -0.15 -0.04 0.93 0.61 1oj4B1 ILE 199 HD13 -0.18 0.03 -0.00 -0.04 0.88 0.69 1oj4B1 GLU 200 H -0.09 0.07 -0.14 -0.55 8.60 7.89 1oj4B1 GLU 200 HA -0.01 0.13 0.26 -0.75 4.29 3.92 1oj4B1 GLU 200 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.00 1oj4B1 GLU 200 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1oj4B1 GLU 200 HG2 -0.05 -0.08 0.04 -0.04 2.34 2.21 1oj4B1 GLU 200 HG3 -0.02 0.04 0.01 -0.04 2.34 2.32 1oj4B1 THR 201 H -0.05 -0.00 -0.30 -0.55 8.28 7.38 1oj4B1 THR 201 HA -0.01 0.11 0.45 -0.75 4.39 4.19 1oj4B1 THR 201 HB -0.06 -0.01 0.08 -0.04 4.32 4.30 1oj4B1 THR 201 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.07 1oj4B1 LEU 202 H -0.06 0.54 -0.20 -0.55 8.37 8.10 1oj4B1 LEU 202 HA -0.14 0.03 0.34 -0.75 4.35 3.82 1oj4B1 LEU 202 HB2 -0.02 0.06 0.05 -0.04 1.64 1.70 1oj4B1 LEU 202 HB3 -0.45 -0.01 -0.11 -0.04 1.64 1.02 1oj4B1 LEU 202 HG -0.10 -0.02 -0.17 -0.04 1.64 1.31 1oj4B1 LEU 202 HD13 0.19 -0.02 -0.15 -0.04 0.93 0.91 1oj4B1 LEU 202 HD23 -0.39 0.00 -0.08 -0.04 0.89 0.38 1oj4B1 LEU 203 H 0.08 0.54 -0.16 -0.55 8.37 8.28 1oj4B1 LEU 203 HA 0.48 0.05 0.39 -0.75 4.35 4.51 1oj4B1 LEU 203 HB2 0.11 0.04 0.03 -0.04 1.64 1.78 1oj4B1 LEU 203 HB3 0.19 -0.02 0.02 -0.04 1.64 1.79 1oj4B1 LEU 203 HG 0.14 0.10 -0.01 -0.04 1.64 1.83 1oj4B1 LEU 203 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.82 1oj4B1 LEU 203 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.04 1oj4B1 LYS 204 H 0.09 0.18 -0.58 -0.55 8.42 7.56 1oj4B1 LYS 204 HA 0.07 0.12 0.72 -0.75 4.32 4.47 1oj4B1 LYS 204 HB2 0.03 0.00 0.08 -0.04 1.87 1.93 1oj4B1 LYS 204 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 1oj4B1 LYS 204 HG2 0.04 0.20 -0.01 -0.04 1.46 1.65 1oj4B1 LYS 204 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1oj4B1 LYS 204 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 1oj4B1 LYS 204 HD3 0.05 0.06 -0.19 -0.04 1.68 1.56 1oj4B1 LYS 204 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1oj4B1 LYS 204 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1oj4B1 CYS 205 H 0.09 0.25 -0.09 -0.55 8.50 8.20 1oj4B1 CYS 205 HA 0.03 -0.04 0.46 -0.75 4.58 4.28 1oj4B1 CYS 205 HB2 -0.00 0.00 0.09 -0.04 2.97 3.02 1oj4B1 CYS 205 HB3 0.01 0.00 0.02 -0.04 2.97 2.96 1oj4B1 GLU 206 H 0.05 0.02 0.12 -0.55 8.60 8.24 1oj4B1 GLU 206 HA 0.05 0.08 0.57 -0.75 4.29 4.24 1oj4B1 GLU 206 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1oj4B1 GLU 206 HB3 0.06 -0.06 0.08 -0.04 1.99 2.03 1oj4B1 GLU 206 HG2 0.10 0.19 -0.14 -0.04 2.34 2.44 1oj4B1 GLU 206 HG3 0.02 -0.01 0.06 -0.04 2.34 2.38 1oj4B1 PHE 207 H 0.21 0.11 0.15 -0.55 8.34 8.25 1oj4B1 PHE 207 HA 0.18 0.06 0.57 -0.75 4.62 4.67 1oj4B1 PHE 207 HB2 0.14 -0.07 0.13 -0.04 3.15 3.32 1oj4B1 PHE 207 HB3 0.21 0.24 0.04 -0.04 3.06 3.51 1oj4B1 PHE 207 HD2 0.17 0.04 -0.23 -0.04 7.28 7.21 1oj4B1 PHE 207 HE2 0.16 0.07 -0.06 -0.04 7.38 7.50 1oj4B1 PHE 207 HZ 0.22 -0.04 -0.01 -0.04 7.32 7.45 1oj4B1 SER 208 H 0.21 0.19 0.26 -0.55 8.46 8.57 1oj4B1 SER 208 HA 0.09 0.18 0.58 -0.75 4.49 4.59 1oj4B1 SER 208 HB2 0.08 -0.07 0.10 -0.04 3.95 4.01 1oj4B1 SER 208 HB3 0.13 0.11 -0.16 -0.04 3.93 3.96 1oj4B1 ASN 209 H -0.01 0.21 0.17 -0.55 8.53 8.36 1oj4B1 ASN 209 HA -0.17 0.22 1.04 -0.75 4.76 5.10 1oj4B1 ASN 209 HB2 -0.04 0.22 -0.03 -0.04 2.88 2.99 1oj4B1 ASN 209 HB3 -0.05 -0.12 0.21 -0.04 2.79 2.79 1oj4B1 ASN 209 HD21 -0.06 0.42 -0.18 -0.04 7.03 7.17 1oj4B1 ASN 209 HD22 -0.02 0.43 -0.27 -0.04 7.74 7.84 1oj4B1 ASP 210 H -0.09 0.88 0.36 -0.55 8.40 9.00 1oj4B1 ASP 210 HA 0.03 0.05 0.44 -0.75 4.63 4.40 1oj4B1 ASP 210 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 1oj4B1 ASP 210 HB3 0.02 0.10 0.11 -0.04 2.70 2.89 1oj4B1 CYS 211 H -0.09 0.11 -0.39 -0.55 8.50 7.58 1oj4B1 CYS 211 HA -0.12 0.16 0.54 -0.75 4.58 4.40 1oj4B1 CYS 211 HB2 -0.13 0.15 -0.02 -0.04 2.97 2.93 1oj4B1 CYS 211 HB3 -0.17 -0.03 0.04 -0.04 2.97 2.77 1oj4B1 GLU 212 H -0.04 0.50 -0.24 -0.55 8.60 8.28 1oj4B1 GLU 212 HA -0.03 0.03 0.21 -0.75 4.29 3.75 1oj4B1 GLU 212 HB2 -0.04 -0.02 0.20 -0.04 2.09 2.19 1oj4B1 GLU 212 HB3 -0.02 0.08 0.17 -0.04 1.99 2.18 1oj4B1 GLU 212 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.16 1oj4B1 GLU 212 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1oj4B1 VAL 213 H -0.01 0.23 -0.13 -0.55 8.24 7.78 1oj4B1 VAL 213 HA 0.00 0.05 0.38 -0.75 4.13 3.81 1oj4B1 VAL 213 HB 0.00 0.00 0.11 -0.04 2.12 2.20 1oj4B1 VAL 213 HG13 -0.00 0.06 0.00 -0.04 0.97 0.98 1oj4B1 VAL 213 HG23 0.00 0.00 -0.02 -0.04 0.95 0.90 1oj4B1 ILE 214 H -0.01 0.22 -0.32 -0.55 8.25 7.58 1oj4B1 ILE 214 HA 0.01 0.05 0.37 -0.75 4.18 3.85 1oj4B1 ILE 214 HB -0.03 0.13 0.16 -0.04 1.89 2.10 1oj4B1 ILE 214 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 1oj4B1 ILE 214 HG13 -0.03 0.06 -0.03 -0.04 1.21 1.17 1oj4B1 ILE 214 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1oj4B1 ILE 214 HD13 -0.00 0.01 -0.32 -0.04 0.88 0.52 1oj4B1 ALA 215 H 0.01 0.57 0.02 -0.55 8.40 8.45 1oj4B1 ALA 215 HA 0.23 0.00 0.32 -0.75 4.34 4.14 1oj4B1 ALA 215 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 1oj4B1 ARG 216 H 0.05 0.60 -0.26 -0.55 8.46 8.30 1oj4B1 ARG 216 HA 0.09 -0.04 0.33 -0.75 4.34 3.96 1oj4B1 ARG 216 HB2 0.03 0.16 0.12 -0.04 1.90 2.16 1oj4B1 ARG 216 HB3 0.03 -0.03 -0.09 -0.04 1.80 1.68 1oj4B1 ARG 216 HG2 0.04 -0.07 -0.05 -0.04 1.67 1.55 1oj4B1 ARG 216 HG3 0.02 0.04 -0.03 -0.04 1.67 1.66 1oj4B1 ARG 216 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.10 1oj4B1 ARG 216 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1oj4B1 LYS 217 H 0.03 0.45 -0.17 -0.55 8.42 8.18 1oj4B1 LYS 217 HA 0.01 0.00 0.42 -0.75 4.32 3.99 1oj4B1 LYS 217 HB2 0.01 0.25 0.21 -0.04 1.87 2.30 1oj4B1 LYS 217 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 1oj4B1 LYS 217 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1oj4B1 LYS 217 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 1oj4B1 LYS 217 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1oj4B1 LYS 217 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.58 1oj4B1 LYS 217 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1oj4B1 LYS 217 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1oj4B1 ARG 218 H 0.03 0.59 -0.10 -0.55 8.46 8.42 1oj4B1 ARG 218 HA -0.19 0.09 0.59 -0.75 4.34 4.08 1oj4B1 ARG 218 HB2 -0.11 0.03 -0.00 -0.04 1.90 1.77 1oj4B1 ARG 218 HB3 -0.46 -0.07 0.07 -0.04 1.80 1.30 1oj4B1 ARG 218 HG2 -0.02 0.15 0.05 -0.04 1.67 1.81 1oj4B1 ARG 218 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.56 1oj4B1 ARG 218 HD2 -0.11 -0.02 0.00 -0.04 3.22 3.05 1oj4B1 ARG 218 HD3 -0.08 0.02 -0.11 -0.04 3.22 3.00 1oj4B1 PHE 219 H 0.14 0.48 -0.30 -0.55 8.34 8.11 1oj4B1 PHE 219 HA 0.02 0.12 0.97 -0.75 4.62 4.97 1oj4B1 PHE 219 HB2 0.03 0.16 0.21 -0.04 3.15 3.50 1oj4B1 PHE 219 HB3 0.04 -0.20 0.08 -0.04 3.06 2.94 1oj4B1 PHE 219 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 1oj4B1 PHE 219 HE2 0.00 0.00 -0.08 -0.04 7.38 7.26 1oj4B1 PHE 219 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1oj4B1 ARG 220 H 0.04 0.24 0.05 -0.55 8.46 8.23 1oj4B1 ARG 220 HA 0.06 0.18 0.37 -0.75 4.34 4.20 1oj4B1 ARG 220 HB2 0.01 0.00 0.12 -0.04 1.90 1.99 1oj4B1 ARG 220 HB3 0.03 0.00 0.10 -0.04 1.80 1.89 1oj4B1 ARG 220 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 1oj4B1 ARG 220 HG3 0.04 -0.04 -0.19 -0.04 1.67 1.44 1oj4B1 ARG 220 HD2 0.03 0.00 0.08 -0.04 3.22 3.29 1oj4B1 ARG 220 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 1oj4B1 GLU 221 H 0.12 0.10 -0.16 -0.55 8.60 8.12 1oj4B1 GLU 221 HA 0.13 0.10 0.54 -0.75 4.29 4.31 1oj4B1 GLU 221 HB2 0.14 -0.02 0.03 -0.04 2.09 2.19 1oj4B1 GLU 221 HB3 0.14 0.07 0.07 -0.04 1.99 2.22 1oj4B1 GLU 221 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.25 1oj4B1 GLU 221 HG3 0.04 -0.04 0.04 -0.04 2.34 2.35 1oj4B1 VAL 222 H 0.19 0.21 -0.19 -0.55 8.24 7.89 1oj4B1 VAL 222 HA 0.14 0.06 0.54 -0.75 4.13 4.12 1oj4B1 VAL 222 HB 0.14 0.25 0.06 -0.04 2.12 2.54 1oj4B1 VAL 222 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 1oj4B1 VAL 222 HG23 0.02 -0.03 0.07 -0.04 0.95 0.97 1oj4B1 ASP 223 H 0.13 0.51 -0.06 -0.55 8.40 8.43 1oj4B1 ASP 223 HA 0.07 -0.01 0.42 -0.75 4.63 4.37 1oj4B1 ASP 223 HB2 0.07 0.25 0.16 -0.04 2.71 3.16 1oj4B1 ASP 223 HB3 0.08 0.17 0.19 -0.04 2.70 3.10 1oj4B1 ALA 224 H 0.19 0.42 -0.20 -0.55 8.40 8.26 1oj4B1 ALA 224 HA 0.22 0.02 0.44 -0.75 4.34 4.26 1oj4B1 ALA 224 HB3 0.43 0.02 0.11 -0.04 1.41 1.92 1oj4B1 VAL 225 H 0.31 0.58 -0.11 -0.55 8.24 8.46 1oj4B1 VAL 225 HA 0.16 -0.00 0.38 -0.75 4.13 3.92 1oj4B1 VAL 225 HB 0.14 0.11 0.16 -0.04 2.12 2.49 1oj4B1 VAL 225 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 1oj4B1 VAL 225 HG23 0.20 0.02 -0.03 -0.04 0.95 1.11 1oj4B1 LEU 226 H 0.12 0.56 -0.20 -0.55 8.37 8.30 1oj4B1 LEU 226 HA 0.04 0.00 0.34 -0.75 4.35 3.97 1oj4B1 LEU 226 HB2 0.04 0.10 0.08 -0.04 1.64 1.82 1oj4B1 LEU 226 HB3 0.04 0.11 0.06 -0.04 1.64 1.80 1oj4B1 LEU 226 HG -0.01 0.01 -0.08 -0.04 1.64 1.52 1oj4B1 LEU 226 HD13 -0.05 0.02 -0.17 -0.04 0.93 0.68 1oj4B1 LEU 226 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1oj4B1 SER 227 H 0.09 0.53 -0.13 -0.55 8.46 8.41 1oj4B1 SER 227 HA -0.04 -0.00 0.37 -0.75 4.49 4.06 1oj4B1 SER 227 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 1oj4B1 SER 227 HB3 -0.16 -0.06 0.02 -0.04 3.93 3.69 1oj4B1 TRP 228 H 0.27 0.54 -0.22 -0.55 7.97 8.02 1oj4B1 TRP 228 HA 0.01 0.01 0.39 -0.75 4.62 4.27 1oj4B1 TRP 228 HB2 -0.03 0.11 0.17 -0.04 3.23 3.44 1oj4B1 TRP 228 HB3 0.01 -0.03 -0.00 -0.04 3.23 3.17 1oj4B1 TRP 228 HD1 0.26 0.12 -0.06 -0.04 7.22 7.51 1oj4B1 TRP 228 HE1 0.38 -0.05 -0.01 -0.04 10.20 10.47 1oj4B1 TRP 228 HE3 0.13 0.02 0.02 -0.04 7.59 7.72 1oj4B1 TRP 228 HZ2 0.15 -0.04 -0.00 -0.04 7.44 7.51 1oj4B1 TRP 228 HZ3 0.09 0.02 -0.00 -0.04 7.13 7.19 1oj4B1 TRP 228 HH2 0.08 -0.02 0.00 -0.04 7.19 7.21 1oj4B1 LEU 229 H 0.20 0.62 -0.03 -0.55 8.37 8.61 1oj4B1 LEU 229 HA 0.34 -0.00 0.38 -0.75 4.35 4.32 1oj4B1 LEU 229 HB2 0.07 0.07 0.07 -0.04 1.64 1.80 1oj4B1 LEU 229 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.58 1oj4B1 LEU 229 HG 0.08 0.09 -0.01 -0.04 1.64 1.76 1oj4B1 LEU 229 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.66 1oj4B1 LEU 229 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 1oj4B1 LEU 230 H 0.03 0.63 -0.21 -0.55 8.37 8.28 1oj4B1 LEU 230 HA -0.02 0.21 0.45 -0.75 4.35 4.24 1oj4B1 LEU 230 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 1oj4B1 LEU 230 HB3 -0.05 -0.09 0.07 -0.04 1.64 1.52 1oj4B1 LEU 230 HG -0.02 0.05 0.07 -0.04 1.64 1.69 1oj4B1 LEU 230 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1oj4B1 LEU 230 HD23 -0.04 0.05 0.13 -0.04 0.89 0.99 1oj4B1 GLU 231 H -0.10 0.42 -0.51 -0.55 8.60 7.86 1oj4B1 GLU 231 HA -0.20 0.01 0.50 -0.75 4.29 3.83 1oj4B1 GLU 231 HB2 -0.76 0.16 0.10 -0.04 2.09 1.55 1oj4B1 GLU 231 HB3 -0.51 -0.11 0.08 -0.04 1.99 1.42 1oj4B1 GLU 231 HG2 -0.26 0.23 0.10 -0.04 2.34 2.37 1oj4B1 GLU 231 HG3 -0.37 -0.08 0.06 -0.04 2.34 1.91 1oj4B1 TYR 232 H 0.03 0.48 -0.25 -0.55 8.29 7.99 1oj4B1 TYR 232 HA 0.08 0.13 0.87 -0.75 4.56 4.88 1oj4B1 TYR 232 HB2 0.19 0.08 0.05 -0.04 3.06 3.34 1oj4B1 TYR 232 HB3 0.23 -0.10 0.02 -0.04 2.98 3.09 1oj4B1 TYR 232 HD2 0.12 0.02 -0.02 -0.04 7.15 7.23 1oj4B1 TYR 232 HE2 0.18 -0.04 -0.08 -0.04 6.85 6.88 1oj4B1 ALA 233 H 0.05 0.47 0.16 -0.55 8.40 8.53 1oj4B1 ALA 233 HA -0.06 0.05 0.54 -0.75 4.34 4.11 1oj4B1 ALA 233 HB3 -0.41 0.04 -0.07 -0.04 1.41 0.93 1oj4B1 PRO 234 HA -0.06 0.04 0.54 -0.51 4.44 4.44 1oj4B1 PRO 234 HB2 -0.04 -0.03 0.11 -0.04 2.28 2.28 1oj4B1 PRO 234 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1oj4B1 PRO 234 HG2 -0.07 0.01 0.13 -0.04 2.03 2.06 1oj4B1 PRO 234 HG3 -0.05 0.03 0.13 -0.04 2.03 2.09 1oj4B1 PRO 234 HD2 -0.18 0.23 0.31 -0.04 3.68 4.00 1oj4B1 PRO 234 HD3 -0.08 0.12 0.24 -0.04 3.65 3.89 1oj4B1 SER 235 H -0.08 0.22 0.32 -0.55 8.46 8.37 1oj4B1 SER 235 HA -0.21 0.32 1.10 -0.75 4.49 4.94 1oj4B1 SER 235 HB2 -0.06 -0.06 -0.01 -0.04 3.95 3.78 1oj4B1 SER 235 HB3 -0.10 -0.03 -0.08 -0.04 3.93 3.68 1oj4B1 ARG 236 H -0.68 0.60 0.37 -0.55 8.46 8.20 1oj4B1 ARG 236 HA -0.20 0.07 0.79 -0.75 4.34 4.25 1oj4B1 ARG 236 HB2 -0.61 0.06 -0.07 -0.04 1.90 1.24 1oj4B1 ARG 236 HB3 -0.17 -0.06 0.10 -0.04 1.80 1.62 1oj4B1 ARG 236 HG2 -0.09 0.05 -0.00 -0.04 1.67 1.59 1oj4B1 ARG 236 HG3 -0.16 -0.09 -0.51 -0.04 1.67 0.87 1oj4B1 ARG 236 HD2 0.04 -0.23 -0.13 -0.04 3.22 2.87 1oj4B1 ARG 236 HD3 0.09 0.25 -0.06 -0.04 3.22 3.45 1oj4B1 LEU 237 H -0.12 0.04 0.18 -0.55 8.37 7.92 1oj4B1 LEU 237 HA -0.05 0.21 0.70 -0.75 4.35 4.45 1oj4B1 LEU 237 HB2 -0.05 -0.07 0.09 -0.04 1.64 1.58 1oj4B1 LEU 237 HB3 -0.05 -0.08 -0.06 -0.04 1.64 1.42 1oj4B1 LEU 237 HG -0.02 0.17 -0.12 -0.04 1.64 1.63 1oj4B1 LEU 237 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1oj4B1 LEU 237 HD23 -0.05 0.01 -0.46 -0.04 0.89 0.34 1oj4B1 THR 238 H 0.07 0.61 0.27 -0.55 8.28 8.68 1oj4B1 THR 238 HA 0.16 0.25 0.96 -0.75 4.39 5.01 1oj4B1 THR 238 HB 0.37 0.05 -0.04 -0.04 4.32 4.66 1oj4B1 THR 238 HG23 0.11 0.02 -0.14 -0.04 1.22 1.17 1oj4B1 GLY 239 H -0.01 0.09 0.14 -0.55 8.43 8.10 1oj4B1 GLY 239 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1oj4B1 GLY 239 HA3 0.02 -0.02 0.51 -0.51 4.01 4.01 1oj4B1 THR 240 H -0.03 0.09 0.17 -0.55 8.28 7.96 1oj4B1 THR 240 HA -0.15 0.13 0.71 -0.75 4.39 4.32 1oj4B1 THR 240 HB -0.16 0.00 0.17 -0.04 4.32 4.28 1oj4B1 THR 240 HG23 -0.31 -0.00 -0.02 -0.04 1.22 0.85 1oj4B1 GLY 241 H -0.03 0.51 -0.21 -0.55 8.43 8.15 1oj4B1 GLY 241 HA2 -0.02 0.23 0.20 -0.51 4.01 3.91 1oj4B1 GLY 241 HA3 -0.08 0.08 0.54 -0.51 4.01 4.04 1oj4B1 ALA 242 H -0.08 -0.08 0.17 -0.55 8.40 7.87 1oj4B1 ALA 242 HA -0.09 0.09 0.37 -0.75 4.34 3.95 1oj4B1 ALA 242 HB3 -0.07 0.00 0.13 -0.04 1.41 1.44 1oj4B1 CYS 243 H 0.01 0.38 0.10 -0.55 8.50 8.45 1oj4B1 CYS 243 HA 0.10 0.24 0.62 -0.75 4.58 4.79 1oj4B1 CYS 243 HB2 0.07 0.18 0.09 -0.04 2.97 3.27 1oj4B1 CYS 243 HB3 0.09 0.02 -0.04 -0.04 2.97 3.01 1oj4B1 VAL 244 H 0.06 0.62 0.45 -0.55 8.24 8.82 1oj4B1 VAL 244 HA -0.02 0.17 0.94 -0.75 4.13 4.46 1oj4B1 VAL 244 HB 0.02 -0.04 0.03 -0.04 2.12 2.08 1oj4B1 VAL 244 HG13 -0.08 -0.01 -0.27 -0.04 0.97 0.57 1oj4B1 VAL 244 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1oj4B1 PHE 245 H -0.36 0.66 0.32 -0.55 8.34 8.40 1oj4B1 PHE 245 HA -0.01 0.38 1.18 -0.75 4.62 5.42 1oj4B1 PHE 245 HB2 0.05 0.00 -0.07 -0.04 3.15 3.09 1oj4B1 PHE 245 HB3 -0.08 -0.05 -0.12 -0.04 3.06 2.76 1oj4B1 PHE 245 HD2 0.07 -0.04 -0.30 -0.04 7.28 6.97 1oj4B1 PHE 245 HE2 0.02 0.04 -0.19 -0.04 7.38 7.21 1oj4B1 PHE 245 HZ -0.00 0.14 -0.08 -0.04 7.32 7.33 1oj4B1 ALA 246 H 0.24 0.50 0.34 -0.55 8.40 8.93 1oj4B1 ALA 246 HA -0.04 0.34 0.96 -0.75 4.34 4.85 1oj4B1 ALA 246 HB3 0.05 -0.02 -0.00 -0.04 1.41 1.40 1oj4B1 GLU 247 H -0.12 0.61 0.22 -0.55 8.60 8.76 1oj4B1 GLU 247 HA -0.04 0.19 0.86 -0.75 4.29 4.55 1oj4B1 GLU 247 HB2 -0.06 -0.04 0.04 -0.04 2.09 2.00 1oj4B1 GLU 247 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 1oj4B1 GLU 247 HG2 0.63 -0.03 -0.16 -0.04 2.34 2.73 1oj4B1 GLU 247 HG3 0.15 0.17 0.00 -0.04 2.34 2.63 1oj4B1 PHE 248 H -0.01 0.73 0.40 -0.55 8.34 8.91 1oj4B1 PHE 248 HA 0.02 0.17 0.89 -0.75 4.62 4.94 1oj4B1 PHE 248 HB2 0.06 0.03 -0.03 -0.04 3.15 3.17 1oj4B1 PHE 248 HB3 0.00 -0.19 0.05 -0.04 3.06 2.88 1oj4B1 PHE 248 HD2 0.04 -0.01 -0.15 -0.04 7.28 7.11 1oj4B1 PHE 248 HE2 0.04 0.03 -0.13 -0.04 7.38 7.29 1oj4B1 PHE 248 HZ 0.03 0.02 -0.15 -0.04 7.32 7.17 1oj4B1 ASP 249 H 0.15 0.16 0.19 -0.55 8.40 8.36 1oj4B1 ASP 249 HA 0.10 0.14 0.55 -0.75 4.63 4.67 1oj4B1 ASP 249 HB2 0.07 -0.05 0.15 -0.04 2.71 2.84 1oj4B1 ASP 249 HB3 0.06 0.02 0.05 -0.04 2.70 2.78 1oj4B1 THR 250 H 0.09 0.07 -0.00 -0.55 8.28 7.88 1oj4B1 THR 250 HA -0.08 0.33 0.93 -0.75 4.39 4.82 1oj4B1 THR 250 HB -0.19 -0.06 0.15 -0.04 4.32 4.17 1oj4B1 THR 250 HG23 -0.01 0.05 -0.16 -0.04 1.22 1.06 1oj4B1 GLU 251 H -0.95 0.24 0.15 -0.55 8.60 7.50 1oj4B1 GLU 251 HA -1.08 0.13 0.43 -0.75 4.29 3.02 1oj4B1 GLU 251 HB2 -3.00 0.08 0.09 -0.04 2.09 -0.78 1oj4B1 GLU 251 HB3 -0.89 -0.01 0.10 -0.04 1.99 1.14 1oj4B1 GLU 251 HG2 -0.55 -0.02 -0.19 -0.04 2.34 1.55 1oj4B1 GLU 251 HG3 -1.04 0.02 -0.01 -0.04 2.34 1.28 1oj4B1 SER 252 H -0.37 0.08 -0.09 -0.55 8.46 7.53 1oj4B1 SER 252 HA -0.24 0.13 0.38 -0.75 4.49 4.01 1oj4B1 SER 252 HB2 -0.14 0.00 0.01 -0.04 3.95 3.78 1oj4B1 SER 252 HB3 -0.18 0.00 0.08 -0.04 3.93 3.80 1oj4B1 GLU 253 H -0.19 0.04 -0.21 -0.55 8.60 7.69 1oj4B1 GLU 253 HA -0.18 0.10 0.39 -0.75 4.29 3.85 1oj4B1 GLU 253 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.05 1oj4B1 GLU 253 HB3 -0.05 0.02 0.03 -0.04 1.99 1.95 1oj4B1 GLU 253 HG2 -0.03 0.06 -0.06 -0.04 2.34 2.27 1oj4B1 GLU 253 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1oj4B1 ALA 254 H -0.40 0.27 -0.32 -0.55 8.40 7.40 1oj4B1 ALA 254 HA -1.58 0.08 0.29 -0.75 4.34 2.38 1oj4B1 ALA 254 HB3 -0.15 0.03 -0.08 -0.04 1.41 1.18 1oj4B1 ARG 255 H -0.30 0.52 -0.19 -0.55 8.46 7.95 1oj4B1 ARG 255 HA -0.16 0.04 0.36 -0.75 4.34 3.83 1oj4B1 ARG 255 HB2 -0.18 0.05 0.09 -0.04 1.90 1.82 1oj4B1 ARG 255 HB3 -0.12 -0.02 0.01 -0.04 1.80 1.62 1oj4B1 ARG 255 HG2 -0.14 -0.07 -0.02 -0.04 1.67 1.40 1oj4B1 ARG 255 HG3 -0.24 0.10 -0.02 -0.04 1.67 1.47 1oj4B1 ARG 255 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.02 1oj4B1 ARG 255 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.12 1oj4B1 GLN 256 H -0.24 0.47 -0.19 -0.55 8.47 7.97 1oj4B1 GLN 256 HA -0.14 0.01 0.43 -0.75 4.36 3.91 1oj4B1 GLN 256 HB2 -0.12 0.00 0.08 -0.04 2.15 2.06 1oj4B1 GLN 256 HB3 -0.18 0.00 0.19 -0.04 2.02 1.99 1oj4B1 GLN 256 HG2 -0.11 0.03 -0.12 -0.04 2.40 2.17 1oj4B1 GLN 256 HG3 -0.12 -0.02 -0.25 -0.04 2.39 1.97 1oj4B1 GLN 256 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1oj4B1 GLN 256 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 1oj4B1 VAL 257 H -0.35 0.53 -0.16 -0.55 8.24 7.71 1oj4B1 VAL 257 HA -0.38 0.02 0.39 -0.75 4.13 3.40 1oj4B1 VAL 257 HB -0.42 0.09 0.08 -0.04 2.12 1.83 1oj4B1 VAL 257 HG13 -0.43 -0.01 -0.13 -0.04 0.97 0.37 1oj4B1 VAL 257 HG23 -0.11 0.04 0.00 -0.04 0.95 0.84 1oj4B1 LEU 258 H -0.24 0.46 -0.22 -0.55 8.37 7.82 1oj4B1 LEU 258 HA -0.17 -0.01 0.25 -0.75 4.35 3.67 1oj4B1 LEU 258 HB2 -0.12 0.00 0.00 -0.04 1.64 1.48 1oj4B1 LEU 258 HB3 -0.12 0.11 0.08 -0.04 1.64 1.67 1oj4B1 LEU 258 HG -0.08 0.03 -0.24 -0.04 1.64 1.31 1oj4B1 LEU 258 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.67 1oj4B1 LEU 258 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1oj4B1 GLU 259 H -0.15 0.39 -0.37 -0.55 8.60 7.92 1oj4B1 GLU 259 HA -0.10 0.00 0.39 -0.75 4.29 3.83 1oj4B1 GLU 259 HB2 -0.11 0.17 0.13 -0.04 2.09 2.25 1oj4B1 GLU 259 HB3 -0.08 -0.09 0.02 -0.04 1.99 1.81 1oj4B1 GLU 259 HG2 -0.07 -0.07 0.02 -0.04 2.34 2.17 1oj4B1 GLU 259 HG3 -0.10 0.22 0.07 -0.04 2.34 2.48 1oj4B1 GLN 260 H -0.18 0.32 -0.22 -0.55 8.47 7.84 1oj4B1 GLN 260 HA -0.09 0.03 0.53 -0.75 4.36 4.07 1oj4B1 GLN 260 HB2 -0.26 0.06 0.06 -0.04 2.15 1.97 1oj4B1 GLN 260 HB3 -0.03 -0.09 0.05 -0.04 2.02 1.91 1oj4B1 GLN 260 HG2 -0.05 -0.08 -0.03 -0.04 2.40 2.21 1oj4B1 GLN 260 HG3 -0.12 0.20 0.05 -0.04 2.39 2.48 1oj4B1 GLN 260 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1oj4B1 GLN 260 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1oj4B1 ALA 261 H -0.23 0.37 -0.22 -0.55 8.40 7.78 1oj4B1 ALA 261 HA -0.26 0.01 0.34 -0.75 4.34 3.68 1oj4B1 ALA 261 HB3 -0.26 -0.00 -0.01 -0.04 1.41 1.10 1oj4B1 PRO 262 HA -0.43 0.06 0.47 -0.51 4.44 4.03 1oj4B1 PRO 262 HB2 -1.85 -0.10 -0.01 -0.04 2.28 0.28 1oj4B1 PRO 262 HB3 -0.92 -0.00 0.10 -0.04 2.02 1.16 1oj4B1 PRO 262 HG2 -1.95 0.03 0.05 -0.04 2.03 0.12 1oj4B1 PRO 262 HG3 -1.59 0.08 0.09 -0.04 2.03 0.56 1oj4B1 PRO 262 HD2 -0.71 0.07 0.15 -0.04 3.68 3.15 1oj4B1 PRO 262 HD3 -0.75 0.21 0.18 -0.04 3.65 3.25 1oj4B1 GLU 263 H -0.19 0.14 0.20 -0.55 8.60 8.21 1oj4B1 GLU 263 HA -0.16 0.19 0.47 -0.75 4.29 4.04 1oj4B1 GLU 263 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1oj4B1 GLU 263 HB3 -0.03 0.00 0.10 -0.04 1.99 2.03 1oj4B1 GLU 263 HG2 -0.10 0.16 0.09 -0.04 2.34 2.45 1oj4B1 GLU 263 HG3 -0.04 -0.03 0.10 -0.04 2.34 2.33 1oj4B1 TRP 264 H -0.21 0.05 -0.23 -0.55 7.97 7.04 1oj4B1 TRP 264 HA -0.07 0.14 0.44 -0.75 4.62 4.37 1oj4B1 TRP 264 HB2 -0.04 0.06 0.13 -0.04 3.23 3.34 1oj4B1 TRP 264 HB3 -0.05 -0.01 0.07 -0.04 3.23 3.20 1oj4B1 TRP 264 HD1 -0.10 -0.03 0.04 -0.04 7.22 7.08 1oj4B1 TRP 264 HE1 -0.18 0.02 0.01 -0.04 10.20 10.01 1oj4B1 TRP 264 HE3 -0.02 0.02 -0.15 -0.04 7.59 7.39 1oj4B1 TRP 264 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.40 1oj4B1 TRP 264 HZ3 0.06 0.02 -0.05 -0.04 7.13 7.12 1oj4B1 TRP 264 HH2 0.25 -0.02 -0.17 -0.04 7.19 7.21 1oj4B1 LEU 265 H -0.59 0.42 -0.63 -0.55 8.37 7.03 1oj4B1 LEU 265 HA -0.28 0.02 0.47 -0.75 4.35 3.81 1oj4B1 LEU 265 HB2 -0.40 0.25 -0.02 -0.04 1.64 1.43 1oj4B1 LEU 265 HB3 -0.25 -0.08 -0.03 -0.04 1.64 1.24 1oj4B1 LEU 265 HG -0.69 0.07 -0.01 -0.04 1.64 0.97 1oj4B1 LEU 265 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1oj4B1 LEU 265 HD23 -1.11 -0.04 -0.12 -0.04 0.89 -0.42 1oj4B1 ASN 266 H -0.15 0.41 -0.27 -0.55 8.53 7.97 1oj4B1 ASN 266 HA -0.09 0.05 0.33 -0.75 4.76 4.29 1oj4B1 ASN 266 HB2 -0.68 0.11 -0.04 -0.04 2.88 2.23 1oj4B1 ASN 266 HB3 -0.25 -0.06 0.18 -0.04 2.79 2.62 1oj4B1 ASN 266 HD21 0.01 -0.09 -0.13 -0.04 7.03 6.78 1oj4B1 ASN 266 HD22 -0.25 0.56 -0.09 -0.04 7.74 7.93 1oj4B1 GLY 267 H -0.12 0.04 -0.24 -0.55 8.43 7.56 1oj4B1 GLY 267 HA2 -0.11 0.37 0.58 -0.51 4.01 4.34 1oj4B1 GLY 267 HA3 -0.11 -0.06 0.18 -0.51 4.01 3.51 1oj4B1 PHE 268 H -0.36 0.55 0.39 -0.55 8.34 8.36 1oj4B1 PHE 268 HA -0.04 0.11 0.62 -0.75 4.62 4.56 1oj4B1 PHE 268 HB2 -0.16 -0.02 0.12 -0.04 3.15 3.04 1oj4B1 PHE 268 HB3 -0.04 0.08 -0.06 -0.04 3.06 3.00 1oj4B1 PHE 268 HD2 -0.27 0.11 -0.30 -0.04 7.28 6.77 1oj4B1 PHE 268 HE2 -0.17 -0.03 -0.18 -0.04 7.38 6.96 1oj4B1 PHE 268 HZ -0.06 -0.03 -0.13 -0.04 7.32 7.05 1oj4B1 VAL 269 H 0.19 0.18 0.17 -0.55 8.24 8.23 1oj4B1 VAL 269 HA 0.08 0.43 1.16 -0.75 4.13 5.05 1oj4B1 VAL 269 HB 0.11 -0.04 0.07 -0.04 2.12 2.22 1oj4B1 VAL 269 HG13 0.26 -0.01 -0.16 -0.04 0.97 1.02 1oj4B1 VAL 269 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 1oj4B1 ALA 270 H 0.27 0.60 0.34 -0.55 8.40 9.06 1oj4B1 ALA 270 HA 0.27 0.10 0.58 -0.75 4.34 4.53 1oj4B1 ALA 270 HB3 0.22 0.02 -0.20 -0.04 1.41 1.41 1oj4B1 LYS 271 H -0.27 0.18 0.15 -0.55 8.42 7.93 1oj4B1 LYS 271 HA -0.83 0.14 0.84 -0.75 4.32 3.72 1oj4B1 LYS 271 HB2 -2.04 -0.08 0.09 -0.04 1.87 -0.20 1oj4B1 LYS 271 HB3 -0.57 -0.04 0.05 -0.04 1.79 1.19 1oj4B1 LYS 271 HG2 -0.58 0.30 -0.14 -0.04 1.46 1.00 1oj4B1 LYS 271 HG3 -1.81 -0.03 -0.08 -0.04 1.46 -0.50 1oj4B1 LYS 271 HD2 -0.33 -0.08 -0.01 -0.04 1.69 1.22 1oj4B1 LYS 271 HD3 -0.38 -0.06 -0.02 -0.04 1.68 1.18 1oj4B1 LYS 271 HE2 -0.10 -0.07 -0.01 -0.04 2.99 2.78 1oj4B1 LYS 271 HE3 -0.21 0.21 -0.02 -0.04 2.99 2.92 1oj4B1 GLY 272 H -0.15 0.79 0.29 -0.55 8.43 8.81 1oj4B1 GLY 272 HA2 0.05 0.24 0.77 -0.51 4.01 4.55 1oj4B1 GLY 272 HA3 0.24 -0.02 0.31 -0.51 4.01 4.02 1oj4B1 VAL 273 H 0.03 0.69 0.16 -0.55 8.24 8.57 1oj4B1 VAL 273 HA -0.04 0.15 0.93 -0.75 4.13 4.42 1oj4B1 VAL 273 HB -0.01 -0.03 -0.00 -0.04 2.12 2.04 1oj4B1 VAL 273 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.62 1oj4B1 VAL 273 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.72 1oj4B1 ASN 274 H -0.04 0.15 0.14 -0.55 8.53 8.24 1oj4B1 ASN 274 HA -0.12 0.07 0.65 -0.75 4.76 4.60 1oj4B1 ASN 274 HB2 -0.10 -0.01 0.11 -0.04 2.88 2.85 1oj4B1 ASN 274 HB3 -0.31 0.06 0.19 -0.04 2.79 2.70 1oj4B1 ASN 274 HD21 0.03 0.58 -0.16 -0.04 7.03 7.44 1oj4B1 ASN 274 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.64 1oj4B1 LEU 275 H -0.04 0.05 -0.06 -0.55 8.37 7.77 1oj4B1 LEU 275 HA -0.10 0.33 1.03 -0.75 4.35 4.85 1oj4B1 LEU 275 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 1oj4B1 LEU 275 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.57 1oj4B1 LEU 275 HG -0.01 0.10 -0.25 -0.04 1.64 1.44 1oj4B1 LEU 275 HD13 0.03 0.06 0.06 -0.04 0.93 1.04 1oj4B1 LEU 275 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1oj4B1 SER 276 H -0.24 0.79 0.18 -0.55 8.46 8.64 1oj4B1 SER 276 HA -0.58 0.10 0.37 -0.75 4.49 3.62 1oj4B1 SER 276 HB2 -1.82 0.05 0.04 -0.04 3.95 2.18 1oj4B1 SER 276 HB3 -0.45 0.05 0.22 -0.04 3.93 3.70 1oj4B1 PRO 277 HA -0.04 0.08 0.46 -0.51 4.44 4.43 1oj4B1 PRO 277 HB2 -0.04 -0.01 -0.04 -0.04 2.28 2.15 1oj4B1 PRO 277 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1oj4B1 PRO 277 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 1oj4B1 PRO 277 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1oj4B1 PRO 277 HD2 -0.16 0.08 0.19 -0.04 3.68 3.75 1oj4B1 PRO 277 HD3 -0.05 0.25 0.12 -0.04 3.65 3.93 1oj4B1 LEU 278 H -0.07 0.07 -0.36 -0.55 8.37 7.46 1oj4B1 LEU 278 HA 0.03 0.08 0.46 -0.75 4.35 4.16 1oj4B1 LEU 278 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 1oj4B1 LEU 278 HB3 0.09 -0.06 0.06 -0.04 1.64 1.69 1oj4B1 LEU 278 HG -0.14 0.05 -0.29 -0.04 1.64 1.22 1oj4B1 LEU 278 HD13 0.13 0.02 0.03 -0.04 0.93 1.07 1oj4B1 LEU 278 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 1oj4B1 HIS 279 H 0.22 0.06 -0.13 -0.55 8.41 8.02 1oj4B1 HIS 279 HA -0.01 0.09 0.38 -0.75 4.63 4.34 1oj4B1 HIS 279 HB2 -0.05 0.02 0.11 -0.04 3.26 3.30 1oj4B1 HIS 279 HB3 -0.01 0.01 0.02 -0.04 3.20 3.17 1oj4B1 HIS 279 HD2 -0.11 -0.20 0.03 -0.04 6.97 6.64 1oj4B1 HIS 279 HE1 0.01 0.10 -0.06 -0.04 7.75 7.76 1oj4B1 ARG 280 H 0.03 0.49 -0.20 -0.55 8.46 8.23 1oj4B1 ARG 280 HA 0.02 0.01 0.42 -0.75 4.34 4.04 1oj4B1 ARG 280 HB2 -0.00 0.00 -0.05 -0.04 1.90 1.81 1oj4B1 ARG 280 HB3 -0.02 0.00 0.07 -0.04 1.80 1.81 1oj4B1 ARG 280 HG2 -0.02 0.04 -0.28 -0.04 1.67 1.38 1oj4B1 ARG 280 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.61 1oj4B1 ARG 280 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 1oj4B1 ARG 280 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1oj4B1 ALA 281 H -0.03 0.45 -0.32 -0.55 8.40 7.96 1oj4B1 ALA 281 HA -0.08 -0.05 0.21 -0.75 4.34 3.67 1oj4B1 ALA 281 HB3 -0.12 0.01 0.17 -0.04 1.41 1.43 1oj4B1 LEU 283 HA -0.00 -0.06 0.11 -0.75 4.35 3.64 1oj4B1 LEU 283 HB2 -0.01 0.11 0.08 -0.04 1.64 1.77 1oj4B1 LEU 283 HB3 0.00 -0.12 0.05 -0.04 1.64 1.53 1oj4B1 LEU 283 HG 0.02 0.24 0.16 -0.04 1.64 2.02 1oj4B1 LEU 283 HD13 0.02 -0.04 0.03 -0.04 0.93 0.90 1oj4B1 LEU 283 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87