============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 4 1.000 -37.362 72.861 75.658 -99.200 -91.000 TYR 6 0.840 -35.374 77.341 75.062 -99.200 -91.000 PHE 15 1.000 -19.689 66.371 78.681 -99.200 -91.000 TRP 19 1.040 -28.282 67.034 86.137 -99.200 -91.000 TRP6 19 1.020 -30.639 67.079 86.017 -99.200 -91.000 HIS 23 0.900 -29.825 64.764 89.106 -99.200 -91.000 TYR 30 0.840 -31.588 67.772 73.706 -99.200 -91.000 TYR 52 0.840 -22.940 79.013 76.316 -99.200 -91.000 TYR 57 0.840 -30.598 84.652 78.148 -99.200 -91.000 PHE 93 1.000 -37.692 84.980 84.333 -99.200 -91.000 TYR 101 0.840 -16.283 77.779 82.334 -99.200 -91.000 HIS 109 0.900 -6.160 78.531 73.555 -99.200 -91.000 HIS 131 0.900 4.778 69.672 49.772 -99.200 -91.000 TRP 135 1.040 17.168 71.017 60.481 -99.200 -91.000 TRP6 135 1.020 19.148 72.118 61.139 -99.200 -91.000 HIS 155 0.900 -9.905 80.655 92.109 -99.200 -91.000 PHE 160 1.000 0.850 81.201 81.760 -99.200 -91.000 PHE 167 1.000 6.144 73.371 79.088 -99.200 -91.000 TYR 174 0.840 1.717 94.433 90.070 -99.200 -91.000 PHE 177 1.000 -6.965 91.651 97.497 -99.200 -91.000 TYR 187 0.840 5.660 81.450 92.844 -99.200 -91.000 TYR 188 0.840 2.014 88.158 94.275 -99.200 -91.000 TYR 196 0.840 4.568 95.832 81.774 -99.200 -91.000 HIS 205 0.900 -3.656 84.075 82.587 -99.200 -91.000 HIS 214 0.900 -6.898 100.455 74.438 -99.200 -91.000 PHE 254 1.000 10.615 85.010 68.806 -99.200 -91.000 TYR 256 0.840 -1.448 89.800 70.749 -99.200 -91.000 TYR 261 0.840 -9.868 92.293 67.183 -99.200 -91.000 PHE 268 1.000 -12.455 86.693 68.336 -99.200 -91.000 TRP 272 1.040 -17.149 86.573 60.008 -99.200 -91.000 TRP6 272 1.020 -18.873 88.120 59.538 -99.200 -91.000 PHE 277 1.000 -12.410 88.416 59.079 -99.200 -91.000 PHE 299 1.000 -16.118 78.218 75.725 -99.200 -91.000 TYR 300 0.840 -15.888 74.094 72.107 -99.200 -91.000 HIS 303 0.900 -12.301 68.989 84.233 -99.200 -91.000 PHE 313 1.000 -29.906 70.325 82.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j4aA1 THR 2 HA 0.06 -0.07 0.28 -0.75 4.39 3.90 1j4aA1 THR 2 HB 0.09 0.02 0.11 -0.04 4.32 4.50 1j4aA1 THR 2 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 1j4aA1 LYS 3 H 0.07 0.13 0.24 -0.55 8.42 8.30 1j4aA1 LYS 3 HA 0.13 0.35 1.11 -0.75 4.32 5.16 1j4aA1 LYS 3 HB2 0.07 0.05 -0.04 -0.04 1.87 1.90 1j4aA1 LYS 3 HB3 0.07 -0.10 0.15 -0.04 1.79 1.88 1j4aA1 LYS 3 HG2 0.13 0.09 -0.04 -0.04 1.46 1.60 1j4aA1 LYS 3 HG3 0.09 -0.05 -0.05 -0.04 1.46 1.41 1j4aA1 LYS 3 HD2 0.06 0.13 -0.27 -0.04 1.69 1.56 1j4aA1 LYS 3 HD3 0.11 -0.07 -0.26 -0.04 1.68 1.43 1j4aA1 LYS 3 HE2 0.13 -0.07 -0.17 -0.04 2.99 2.84 1j4aA1 LYS 3 HE3 0.07 -0.01 -0.12 -0.04 2.99 2.88 1j4aA1 ILE 4 H 0.16 0.73 0.37 -0.55 8.25 8.96 1j4aA1 ILE 4 HA 0.06 0.24 1.08 -0.75 4.18 4.80 1j4aA1 ILE 4 HB 0.15 -0.00 0.08 -0.04 1.89 2.08 1j4aA1 ILE 4 HG12 -0.02 0.03 -0.18 -0.04 1.49 1.28 1j4aA1 ILE 4 HG13 0.12 -0.05 -0.47 -0.04 1.21 0.77 1j4aA1 ILE 4 HG23 -0.34 -0.02 -0.22 -0.04 0.93 0.31 1j4aA1 ILE 4 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1j4aA1 PHE 5 H 0.16 0.49 0.36 -0.55 8.34 8.80 1j4aA1 PHE 5 HA 0.03 0.36 1.10 -0.75 4.62 5.35 1j4aA1 PHE 5 HB2 -0.01 0.07 0.04 -0.04 3.15 3.21 1j4aA1 PHE 5 HB3 0.00 -0.07 0.09 -0.04 3.06 3.04 1j4aA1 PHE 5 HD2 -0.26 -0.06 -0.24 -0.04 7.28 6.67 1j4aA1 PHE 5 HE2 -0.65 -0.07 -0.20 -0.04 7.38 6.42 1j4aA1 PHE 5 HZ -0.20 -0.10 -0.20 -0.04 7.32 6.78 1j4aA1 ALA 6 H -0.46 0.58 0.46 -0.55 8.40 8.43 1j4aA1 ALA 6 HA -0.07 0.19 0.95 -0.75 4.34 4.66 1j4aA1 ALA 6 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1j4aA1 TYR 7 H 0.19 0.66 0.41 -0.55 8.29 9.00 1j4aA1 TYR 7 HA 0.01 0.16 1.05 -0.75 4.56 5.03 1j4aA1 TYR 7 HB2 0.10 -0.08 0.07 -0.04 3.06 3.11 1j4aA1 TYR 7 HB3 0.08 0.01 -0.05 -0.04 2.98 2.99 1j4aA1 TYR 7 HD2 0.16 0.11 -0.26 -0.04 7.15 7.11 1j4aA1 TYR 7 HE2 0.24 0.03 -0.17 -0.04 6.85 6.91 1j4aA1 ALA 8 H 0.17 0.54 -0.01 -0.55 8.40 8.56 1j4aA1 ALA 8 HA 0.05 0.23 0.09 -0.75 4.34 3.96 1j4aA1 ALA 8 HB3 0.02 -0.04 0.08 -0.04 1.41 1.43 1j4aA1 ILE 9 H 0.03 0.42 -0.21 -0.55 8.25 7.95 1j4aA1 ILE 9 HA -0.02 0.01 0.35 -0.75 4.18 3.76 1j4aA1 ILE 9 HB -0.12 0.02 -0.12 -0.04 1.89 1.64 1j4aA1 ILE 9 HG12 -0.05 0.07 -0.35 -0.04 1.49 1.12 1j4aA1 ILE 9 HG13 -0.28 0.00 -0.16 -0.04 1.21 0.74 1j4aA1 ILE 9 HG23 -0.51 -0.03 -0.21 -0.04 0.93 0.14 1j4aA1 ILE 9 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 1j4aA1 ARG 10 H -0.00 0.11 0.18 -0.55 8.46 8.19 1j4aA1 ARG 10 HA 0.00 0.23 0.83 -0.75 4.34 4.64 1j4aA1 ARG 10 HB2 0.06 -0.07 0.07 -0.04 1.90 1.92 1j4aA1 ARG 10 HB3 0.04 -0.12 0.08 -0.04 1.80 1.76 1j4aA1 ARG 10 HG2 -0.02 0.06 0.03 -0.04 1.67 1.70 1j4aA1 ARG 10 HG3 -0.01 0.22 0.01 -0.04 1.67 1.85 1j4aA1 ARG 10 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 1j4aA1 ARG 10 HD3 -0.07 0.05 0.01 -0.04 3.22 3.16 1j4aA1 GLU 11 H 0.01 0.22 0.12 -0.55 8.60 8.40 1j4aA1 GLU 11 HA -0.02 0.12 0.31 -0.75 4.29 3.95 1j4aA1 GLU 11 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 1j4aA1 GLU 11 HB3 -0.01 0.06 -0.06 -0.04 1.99 1.94 1j4aA1 GLU 11 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 1j4aA1 GLU 11 HG3 0.00 0.05 0.03 -0.04 2.34 2.37 1j4aA1 ASP 12 H 0.04 0.06 -0.22 -0.55 8.40 7.74 1j4aA1 ASP 12 HA -0.03 0.13 0.34 -0.75 4.63 4.32 1j4aA1 ASP 12 HB2 0.07 0.02 0.07 -0.04 2.71 2.83 1j4aA1 ASP 12 HB3 0.08 0.01 0.06 -0.04 2.70 2.80 1j4aA1 GLU 13 H 0.02 0.32 -0.49 -0.55 8.60 7.90 1j4aA1 GLU 13 HA 0.23 0.11 0.42 -0.75 4.29 4.29 1j4aA1 GLU 13 HB2 0.00 0.04 0.13 -0.04 2.09 2.21 1j4aA1 GLU 13 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 1j4aA1 GLU 13 HG2 0.18 0.06 -0.04 -0.04 2.34 2.50 1j4aA1 GLU 13 HG3 0.16 -0.10 -0.09 -0.04 2.34 2.27 1j4aA1 LYS 14 H -0.11 0.40 -0.24 -0.55 8.42 7.91 1j4aA1 LYS 14 HA -0.20 -0.02 0.17 -0.75 4.32 3.52 1j4aA1 LYS 14 HB2 -0.11 0.23 0.17 -0.04 1.87 2.12 1j4aA1 LYS 14 HB3 -0.09 -0.02 -0.01 -0.04 1.79 1.63 1j4aA1 LYS 14 HG2 -0.18 -0.01 -0.06 -0.04 1.46 1.18 1j4aA1 LYS 14 HG3 -0.19 0.03 -0.09 -0.04 1.46 1.18 1j4aA1 LYS 14 HD2 -0.03 -0.11 -0.04 -0.04 1.69 1.47 1j4aA1 LYS 14 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1j4aA1 LYS 14 HE2 0.21 0.03 -0.09 -0.04 2.99 3.10 1j4aA1 LYS 14 HE3 0.07 -0.01 -0.22 -0.04 2.99 2.79 1j4aA1 PRO 15 HA -0.21 0.07 0.39 -0.51 4.44 4.18 1j4aA1 PRO 15 HB2 -1.08 0.02 -0.03 -0.04 2.28 1.15 1j4aA1 PRO 15 HB3 -0.33 0.03 0.07 -0.04 2.02 1.74 1j4aA1 PRO 15 HG2 -0.42 0.05 0.03 -0.04 2.03 1.65 1j4aA1 PRO 15 HG3 -0.24 0.03 0.04 -0.04 2.03 1.82 1j4aA1 PRO 15 HD2 -0.40 0.22 -0.42 -0.04 3.68 3.04 1j4aA1 PRO 15 HD3 -0.20 0.23 0.10 -0.04 3.65 3.74 1j4aA1 PHE 16 H -0.52 0.32 -0.28 -0.55 8.34 7.31 1j4aA1 PHE 16 HA -0.01 0.06 0.60 -0.75 4.62 4.52 1j4aA1 PHE 16 HB2 -0.03 0.11 0.09 -0.04 3.15 3.28 1j4aA1 PHE 16 HB3 -0.00 0.01 0.12 -0.04 3.06 3.14 1j4aA1 PHE 16 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 1j4aA1 PHE 16 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.28 1j4aA1 PHE 16 HZ -0.03 -0.08 0.02 -0.04 7.32 7.19 1j4aA1 LEU 17 H -0.04 0.45 -0.04 -0.55 8.37 8.19 1j4aA1 LEU 17 HA -0.26 0.04 0.48 -0.75 4.35 3.86 1j4aA1 LEU 17 HB2 -0.18 0.05 0.07 -0.04 1.64 1.54 1j4aA1 LEU 17 HB3 -0.14 0.05 -0.05 -0.04 1.64 1.45 1j4aA1 LEU 17 HG -0.25 -0.03 -0.05 -0.04 1.64 1.26 1j4aA1 LEU 17 HD13 -0.35 -0.00 -0.13 -0.04 0.93 0.41 1j4aA1 LEU 17 HD23 -0.65 0.01 -0.04 -0.04 0.89 0.17 1j4aA1 LYS 18 H -0.06 0.53 -0.16 -0.55 8.42 8.18 1j4aA1 LYS 18 HA 0.02 0.04 0.27 -0.75 4.32 3.90 1j4aA1 LYS 18 HB2 -0.03 0.13 0.09 -0.04 1.87 2.01 1j4aA1 LYS 18 HB3 -0.01 -0.03 -0.00 -0.04 1.79 1.71 1j4aA1 LYS 18 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.39 1j4aA1 LYS 18 HG3 -0.06 0.32 0.04 -0.04 1.46 1.72 1j4aA1 LYS 18 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1j4aA1 LYS 18 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1j4aA1 LYS 18 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1j4aA1 LYS 18 HE3 -0.04 0.00 -0.13 -0.04 2.99 2.78 1j4aA1 GLU 19 H 0.04 0.37 -0.22 -0.55 8.60 8.24 1j4aA1 GLU 19 HA 0.04 0.01 0.40 -0.75 4.29 3.98 1j4aA1 GLU 19 HB2 0.08 -0.03 0.13 -0.04 2.09 2.23 1j4aA1 GLU 19 HB3 0.16 0.04 0.23 -0.04 1.99 2.38 1j4aA1 GLU 19 HG2 0.13 0.05 -0.25 -0.04 2.34 2.22 1j4aA1 GLU 19 HG3 0.06 -0.02 -0.02 -0.04 2.34 2.32 1j4aA1 TRP 20 H 0.22 0.49 -0.25 -0.55 7.97 7.89 1j4aA1 TRP 20 HA 0.08 0.01 0.31 -0.75 4.62 4.27 1j4aA1 TRP 20 HB2 -0.11 -0.03 0.08 -0.04 3.23 3.14 1j4aA1 TRP 20 HB3 -0.29 0.09 0.08 -0.04 3.23 3.07 1j4aA1 TRP 20 HD1 0.06 -0.03 0.02 -0.04 7.22 7.23 1j4aA1 TRP 20 HE1 -0.11 -0.02 -0.13 -0.04 10.20 9.90 1j4aA1 TRP 20 HE3 -0.16 0.06 -0.32 -0.04 7.59 7.12 1j4aA1 TRP 20 HZ2 -0.33 0.01 -0.18 -0.04 7.44 6.90 1j4aA1 TRP 20 HZ3 0.07 0.07 -0.17 -0.04 7.13 7.05 1j4aA1 TRP 20 HH2 -0.02 0.02 -0.12 -0.04 7.19 7.03 1j4aA1 GLU 21 H 0.20 0.60 -0.12 -0.55 8.60 8.73 1j4aA1 GLU 21 HA 0.15 0.09 0.36 -0.75 4.29 4.14 1j4aA1 GLU 21 HB2 0.07 0.04 0.20 -0.04 2.09 2.36 1j4aA1 GLU 21 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.01 1j4aA1 GLU 21 HG2 0.19 0.03 0.02 -0.04 2.34 2.55 1j4aA1 GLU 21 HG3 0.18 0.03 0.01 -0.04 2.34 2.53 1j4aA1 ASP 22 H 0.02 0.75 -0.01 -0.55 8.40 8.61 1j4aA1 ASP 22 HA -0.03 -0.02 0.32 -0.75 4.63 4.15 1j4aA1 ASP 22 HB2 -0.02 0.11 0.07 -0.04 2.71 2.84 1j4aA1 ASP 22 HB3 -0.03 -0.08 0.05 -0.04 2.70 2.60 1j4aA1 ALA 23 H -0.13 0.35 -0.68 -0.55 8.40 7.40 1j4aA1 ALA 23 HA -0.22 0.06 0.80 -0.75 4.34 4.23 1j4aA1 ALA 23 HB3 -0.29 -0.01 0.07 -0.04 1.41 1.15 1j4aA1 HIS 24 H -0.24 0.65 -0.19 -0.55 8.41 8.08 1j4aA1 HIS 24 HA -0.29 0.06 0.72 -0.75 4.63 4.37 1j4aA1 HIS 24 HB2 -1.12 0.09 0.12 -0.04 3.26 2.31 1j4aA1 HIS 24 HB3 -0.52 -0.08 0.16 -0.04 3.20 2.72 1j4aA1 HIS 24 HD2 -0.25 -0.03 0.00 -0.04 6.97 6.64 1j4aA1 HIS 24 HE1 -0.53 -0.08 -0.06 -0.04 7.75 7.04 1j4aA1 LYS 25 H -0.12 0.16 -0.12 -0.55 8.42 7.79 1j4aA1 LYS 25 HA -0.02 0.14 0.37 -0.75 4.32 4.06 1j4aA1 LYS 25 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.76 1j4aA1 LYS 25 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 1j4aA1 LYS 25 HG2 -0.07 0.12 0.02 -0.04 1.46 1.48 1j4aA1 LYS 25 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.37 1j4aA1 LYS 25 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 1j4aA1 LYS 25 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.62 1j4aA1 LYS 25 HE2 -0.03 -0.11 0.06 -0.04 2.99 2.87 1j4aA1 LYS 25 HE3 -0.05 0.37 0.20 -0.04 2.99 3.46 1j4aA1 ASP 26 H -0.03 0.00 -0.43 -0.55 8.40 7.39 1j4aA1 ASP 26 HA 0.01 0.09 0.50 -0.75 4.63 4.48 1j4aA1 ASP 26 HB2 0.02 0.03 0.12 -0.04 2.71 2.85 1j4aA1 ASP 26 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.63 1j4aA1 VAL 27 H 0.05 0.62 -0.31 -0.55 8.24 8.04 1j4aA1 VAL 27 HA 0.11 0.31 1.03 -0.75 4.13 4.84 1j4aA1 VAL 27 HB 0.18 0.07 0.07 -0.04 2.12 2.40 1j4aA1 VAL 27 HG13 0.36 -0.02 -0.28 -0.04 0.97 0.99 1j4aA1 VAL 27 HG23 0.14 -0.04 -0.14 -0.04 0.95 0.87 1j4aA1 GLU 28 H 0.12 0.83 0.38 -0.55 8.60 9.39 1j4aA1 GLU 28 HA 0.11 0.09 0.79 -0.75 4.29 4.53 1j4aA1 GLU 28 HB2 0.08 0.03 0.08 -0.04 2.09 2.24 1j4aA1 GLU 28 HB3 0.10 0.01 0.20 -0.04 1.99 2.26 1j4aA1 GLU 28 HG2 0.10 -0.03 -0.42 -0.04 2.34 1.95 1j4aA1 GLU 28 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 1j4aA1 VAL 29 H 0.15 0.20 0.19 -0.55 8.24 8.22 1j4aA1 VAL 29 HA 0.20 0.37 1.24 -0.75 4.13 5.19 1j4aA1 VAL 29 HB 0.18 -0.05 0.10 -0.04 2.12 2.31 1j4aA1 VAL 29 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.00 1j4aA1 VAL 29 HG23 0.39 0.02 -0.22 -0.04 0.95 1.11 1j4aA1 GLU 30 H 0.14 0.51 0.38 -0.55 8.60 9.09 1j4aA1 GLU 30 HA -0.01 0.14 0.71 -0.75 4.29 4.37 1j4aA1 GLU 30 HB2 0.30 0.05 0.06 -0.04 2.09 2.45 1j4aA1 GLU 30 HB3 0.07 -0.04 0.16 -0.04 1.99 2.14 1j4aA1 GLU 30 HG2 0.10 -0.02 -0.29 -0.04 2.34 2.09 1j4aA1 GLU 30 HG3 0.09 0.01 -0.03 -0.04 2.34 2.37 1j4aA1 TYR 31 H -0.48 0.27 0.23 -0.55 8.29 7.75 1j4aA1 TYR 31 HA -1.28 0.19 0.73 -0.75 4.56 3.45 1j4aA1 TYR 31 HB2 -0.28 0.08 0.08 -0.04 3.06 2.89 1j4aA1 TYR 31 HB3 -0.22 0.03 -0.18 -0.04 2.98 2.56 1j4aA1 TYR 31 HD2 -0.09 0.02 -0.40 -0.04 7.15 6.65 1j4aA1 TYR 31 HE2 -0.04 -0.00 -0.14 -0.04 6.85 6.63 1j4aA1 THR 32 H -0.33 0.64 0.39 -0.55 8.28 8.43 1j4aA1 THR 32 HA -0.01 0.18 0.87 -0.75 4.39 4.68 1j4aA1 THR 32 HB 0.11 0.12 -0.03 -0.04 4.32 4.48 1j4aA1 THR 32 HG23 -0.07 0.05 -0.03 -0.04 1.22 1.13 1j4aA1 ASP 33 H 0.07 0.15 0.20 -0.55 8.40 8.28 1j4aA1 ASP 33 HA 0.07 0.22 0.67 -0.75 4.63 4.83 1j4aA1 ASP 33 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 1j4aA1 ASP 33 HB3 0.07 0.05 0.07 -0.04 2.70 2.84 1j4aA1 LYS 34 H 0.09 -0.01 -0.03 -0.55 8.42 7.92 1j4aA1 LYS 34 HA 0.06 0.07 0.47 -0.75 4.32 4.17 1j4aA1 LYS 34 HB2 0.18 0.04 0.02 -0.04 1.87 2.06 1j4aA1 LYS 34 HB3 0.10 0.02 0.10 -0.04 1.79 1.98 1j4aA1 LYS 34 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 1j4aA1 LYS 34 HG3 0.07 -0.11 0.09 -0.04 1.46 1.47 1j4aA1 LYS 34 HD2 0.11 0.03 0.02 -0.04 1.69 1.81 1j4aA1 LYS 34 HD3 0.07 -0.00 0.01 -0.04 1.68 1.72 1j4aA1 LYS 34 HE2 0.05 -0.03 0.04 -0.04 2.99 3.01 1j4aA1 LYS 34 HE3 0.05 0.05 0.01 -0.04 2.99 3.06 1j4aA1 LEU 35 H 0.05 0.07 0.15 -0.55 8.37 8.10 1j4aA1 LEU 35 HA 0.07 0.13 0.56 -0.75 4.35 4.35 1j4aA1 LEU 35 HB2 -0.02 -0.02 -0.05 -0.04 1.64 1.50 1j4aA1 LEU 35 HB3 -0.06 0.01 0.07 -0.04 1.64 1.62 1j4aA1 LEU 35 HG -0.01 -0.02 0.12 -0.04 1.64 1.69 1j4aA1 LEU 35 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 1j4aA1 LEU 35 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 1j4aA1 LEU 36 H -0.11 0.14 0.03 -0.55 8.37 7.88 1j4aA1 LEU 36 HA -0.39 0.12 0.64 -0.75 4.35 3.97 1j4aA1 LEU 36 HB2 -0.95 0.06 -0.03 -0.04 1.64 0.67 1j4aA1 LEU 36 HB3 -0.23 -0.04 0.07 -0.04 1.64 1.40 1j4aA1 LEU 36 HG -0.14 -0.06 -0.28 -0.04 1.64 1.11 1j4aA1 LEU 36 HD13 -0.46 0.02 -0.13 -0.04 0.93 0.32 1j4aA1 LEU 36 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 1j4aA1 THR 37 H -0.06 0.14 0.11 -0.55 8.28 7.92 1j4aA1 THR 37 HA -0.07 0.25 0.63 -0.75 4.39 4.44 1j4aA1 THR 37 HB -0.03 0.05 0.18 -0.04 4.32 4.48 1j4aA1 THR 37 HG23 -0.03 0.05 -0.23 -0.04 1.22 0.96 1j4aA1 PRO 38 HA -0.00 0.16 0.46 -0.51 4.44 4.55 1j4aA1 PRO 38 HB2 -0.01 0.09 -0.02 -0.04 2.28 2.31 1j4aA1 PRO 38 HB3 -0.01 0.10 -0.05 -0.04 2.02 2.02 1j4aA1 PRO 38 HG2 -0.02 0.09 0.04 -0.04 2.03 2.10 1j4aA1 PRO 38 HG3 -0.02 -0.07 -0.06 -0.04 2.03 1.83 1j4aA1 PRO 38 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 1j4aA1 PRO 38 HD3 -0.03 0.16 0.21 -0.04 3.65 3.94 1j4aA1 GLU 39 H 0.00 0.04 -0.22 -0.55 8.60 7.88 1j4aA1 GLU 39 HA 0.01 0.21 0.50 -0.75 4.29 4.26 1j4aA1 GLU 39 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 1j4aA1 GLU 39 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 1j4aA1 GLU 39 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1j4aA1 GLU 39 HG3 0.00 0.07 -0.03 -0.04 2.34 2.34 1j4aA1 THR 40 H 0.03 -0.01 -0.25 -0.55 8.28 7.51 1j4aA1 THR 40 HA 0.09 0.24 0.72 -0.75 4.39 4.69 1j4aA1 THR 40 HB 0.37 0.05 0.08 -0.04 4.32 4.78 1j4aA1 THR 40 HG23 0.11 -0.00 -0.05 -0.04 1.22 1.23 1j4aA1 VAL 41 H 0.03 0.24 -0.33 -0.55 8.24 7.64 1j4aA1 VAL 41 HA 0.11 0.04 0.27 -0.75 4.13 3.80 1j4aA1 VAL 41 HB 0.02 0.09 -0.03 -0.04 2.12 2.17 1j4aA1 VAL 41 HG13 0.04 -0.05 -0.94 -0.04 0.97 -0.01 1j4aA1 VAL 41 HG23 0.00 0.05 0.01 -0.04 0.95 0.97 1j4aA1 ALA 42 H 0.02 0.15 -0.44 -0.55 8.40 7.59 1j4aA1 ALA 42 HA -0.02 0.11 0.24 -0.75 4.34 3.92 1j4aA1 ALA 42 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1j4aA1 LEU 43 H -0.03 0.30 -0.38 -0.55 8.37 7.71 1j4aA1 LEU 43 HA -0.24 0.04 0.25 -0.75 4.35 3.64 1j4aA1 LEU 43 HB2 -0.33 0.07 -0.07 -0.04 1.64 1.27 1j4aA1 LEU 43 HB3 -0.44 -0.03 0.00 -0.04 1.64 1.13 1j4aA1 LEU 43 HG 0.04 0.02 0.08 -0.04 1.64 1.73 1j4aA1 LEU 43 HD13 0.19 -0.03 -0.01 -0.04 0.93 1.04 1j4aA1 LEU 43 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1j4aA1 ALA 44 H -0.17 0.42 -0.53 -0.55 8.40 7.58 1j4aA1 ALA 44 HA -0.57 0.07 0.60 -0.75 4.34 3.68 1j4aA1 ALA 44 HB3 0.08 0.00 -0.03 -0.04 1.41 1.43 1j4aA1 LYS 45 H -0.12 0.31 -0.16 -0.55 8.42 7.90 1j4aA1 LYS 45 HA -0.04 0.23 0.47 -0.75 4.32 4.24 1j4aA1 LYS 45 HB2 -0.04 -0.09 0.20 -0.04 1.87 1.90 1j4aA1 LYS 45 HB3 -0.07 0.06 0.17 -0.04 1.79 1.91 1j4aA1 LYS 45 HG2 -0.03 -0.07 -0.08 -0.04 1.46 1.24 1j4aA1 LYS 45 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.41 1j4aA1 LYS 45 HD2 -0.01 0.03 0.08 -0.04 1.69 1.74 1j4aA1 LYS 45 HD3 -0.02 -0.08 0.03 -0.04 1.68 1.57 1j4aA1 LYS 45 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1j4aA1 LYS 45 HE3 -0.01 0.05 0.00 -0.04 2.99 3.00 1j4aA1 GLY 46 H -0.02 0.26 0.24 -0.55 8.43 8.36 1j4aA1 GLY 46 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.79 1j4aA1 GLY 46 HA3 -0.01 0.09 0.69 -0.51 4.01 4.27 1j4aA1 ALA 47 H -0.01 0.77 -0.03 -0.55 8.40 8.58 1j4aA1 ALA 47 HA 0.05 0.05 0.76 -0.75 4.34 4.45 1j4aA1 ALA 47 HB3 0.08 -0.01 0.03 -0.04 1.41 1.46 1j4aA1 ASP 48 H 0.04 0.61 0.41 -0.55 8.40 8.91 1j4aA1 ASP 48 HA -0.00 0.16 0.69 -0.75 4.63 4.72 1j4aA1 ASP 48 HB2 0.03 0.05 0.23 -0.04 2.71 2.98 1j4aA1 ASP 48 HB3 0.01 -0.01 0.19 -0.04 2.70 2.84 1j4aA1 GLY 49 H 0.02 0.27 0.18 -0.55 8.43 8.35 1j4aA1 GLY 49 HA2 -0.05 0.01 0.62 -0.51 4.01 4.08 1j4aA1 GLY 49 HA3 -0.05 0.03 0.37 -0.51 4.01 3.84 1j4aA1 VAL 50 H -0.03 0.60 0.40 -0.55 8.24 8.66 1j4aA1 VAL 50 HA 0.04 0.26 1.14 -0.75 4.13 4.82 1j4aA1 VAL 50 HB 0.30 0.01 0.05 -0.04 2.12 2.44 1j4aA1 VAL 50 HG13 0.28 0.01 -0.13 -0.04 0.97 1.09 1j4aA1 VAL 50 HG23 0.08 -0.04 -0.07 -0.04 0.95 0.88 1j4aA1 VAL 51 H -0.05 0.49 0.18 -0.55 8.24 8.31 1j4aA1 VAL 51 HA -0.18 0.33 0.99 -0.75 4.13 4.53 1j4aA1 VAL 51 HB -0.50 -0.07 0.03 -0.04 2.12 1.55 1j4aA1 VAL 51 HG13 -0.20 0.00 -0.13 -0.04 0.97 0.61 1j4aA1 VAL 51 HG23 -1.09 0.01 -0.24 -0.04 0.95 -0.41 1j4aA1 VAL 52 H 0.00 0.59 0.25 -0.55 8.24 8.53 1j4aA1 VAL 52 HA 0.20 0.22 0.91 -0.75 4.13 4.70 1j4aA1 VAL 52 HB 0.34 -0.10 -0.03 -0.04 2.12 2.28 1j4aA1 VAL 52 HG13 0.18 0.00 -0.32 -0.04 0.97 0.79 1j4aA1 VAL 52 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.65 1j4aA1 TYR 53 H 0.24 0.22 -0.05 -0.55 8.29 8.15 1j4aA1 TYR 53 HA 0.09 -0.05 0.47 -0.75 4.56 4.32 1j4aA1 TYR 53 HB2 0.03 0.09 0.05 -0.04 3.06 3.19 1j4aA1 TYR 53 HB3 0.04 0.12 -0.02 -0.04 2.98 3.08 1j4aA1 TYR 53 HD2 0.02 0.02 -0.07 -0.04 7.15 7.08 1j4aA1 TYR 53 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 1j4aA1 GLN 54 H 0.32 0.31 0.14 -0.55 8.47 8.70 1j4aA1 GLN 54 HA -0.12 0.10 0.49 -0.75 4.36 4.08 1j4aA1 GLN 54 HB2 -0.13 -0.15 0.09 -0.04 2.15 1.91 1j4aA1 GLN 54 HB3 -0.07 0.16 0.01 -0.04 2.02 2.09 1j4aA1 GLN 54 HG2 -0.09 -0.16 -0.23 -0.04 2.40 1.88 1j4aA1 GLN 54 HG3 -0.50 0.25 -0.28 -0.04 2.39 1.82 1j4aA1 GLN 54 HE21 -0.34 0.31 -0.00 -0.04 6.97 6.90 1j4aA1 GLN 54 HE22 -0.61 0.64 -0.15 -0.04 7.69 7.52 1j4aA1 GLN 55 H -0.07 0.13 0.16 -0.55 8.47 8.14 1j4aA1 GLN 55 HA 0.01 0.12 0.66 -0.75 4.36 4.40 1j4aA1 GLN 55 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 1j4aA1 GLN 55 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 1j4aA1 GLN 55 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.35 1j4aA1 GLN 55 HG3 0.02 0.03 0.02 -0.04 2.39 2.41 1j4aA1 GLN 55 HE21 0.08 -0.04 -0.06 -0.04 6.97 6.91 1j4aA1 GLN 55 HE22 0.10 0.03 -0.10 -0.04 7.69 7.67 1j4aA1 LEU 56 H -0.10 -0.01 0.04 -0.55 8.37 7.75 1j4aA1 LEU 56 HA -0.09 -0.01 0.42 -0.75 4.35 3.91 1j4aA1 LEU 56 HB2 -0.11 -0.07 0.16 -0.04 1.64 1.58 1j4aA1 LEU 56 HB3 -0.20 0.06 0.05 -0.04 1.64 1.51 1j4aA1 LEU 56 HG -0.08 -0.01 0.05 -0.04 1.64 1.56 1j4aA1 LEU 56 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.74 1j4aA1 LEU 56 HD23 -0.07 0.01 0.05 -0.04 0.89 0.83 1j4aA1 ASP 57 H -0.09 0.02 0.22 -0.55 8.40 8.00 1j4aA1 ASP 57 HA -0.10 0.14 0.42 -0.75 4.63 4.33 1j4aA1 ASP 57 HB2 -0.05 -0.10 0.11 -0.04 2.71 2.62 1j4aA1 ASP 57 HB3 -0.02 0.00 -0.12 -0.04 2.70 2.52 1j4aA1 TYR 58 H 0.11 0.64 0.21 -0.55 8.29 8.69 1j4aA1 TYR 58 HA -0.05 0.11 0.67 -0.75 4.56 4.53 1j4aA1 TYR 58 HB2 -0.05 -0.10 0.23 -0.04 3.06 3.11 1j4aA1 TYR 58 HB3 -0.07 0.03 0.07 -0.04 2.98 2.96 1j4aA1 TYR 58 HD2 -0.03 -0.01 -0.18 -0.04 7.15 6.89 1j4aA1 TYR 58 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.67 1j4aA1 ILE 59 H -0.03 0.38 -0.04 -0.55 8.25 8.01 1j4aA1 ILE 59 HA -0.01 0.11 0.54 -0.75 4.18 4.06 1j4aA1 ILE 59 HB -0.02 -0.06 0.14 -0.04 1.89 1.90 1j4aA1 ILE 59 HG12 -0.03 0.09 0.05 -0.04 1.49 1.56 1j4aA1 ILE 59 HG13 -0.03 -0.31 -0.20 -0.04 1.21 0.63 1j4aA1 ILE 59 HG23 -0.04 0.11 -0.01 -0.04 0.93 0.96 1j4aA1 ILE 59 HD13 -0.03 0.07 0.03 -0.04 0.88 0.91 1j4aA1 ALA 60 H -0.03 0.18 0.17 -0.55 8.40 8.17 1j4aA1 ALA 60 HA -0.07 0.13 0.34 -0.75 4.34 4.00 1j4aA1 ALA 60 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 1j4aA1 GLU 61 H -0.02 0.08 -0.06 -0.55 8.60 8.04 1j4aA1 GLU 61 HA -0.01 0.15 0.38 -0.75 4.29 4.05 1j4aA1 GLU 61 HB2 -0.02 0.00 0.02 -0.04 2.09 2.05 1j4aA1 GLU 61 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 1j4aA1 GLU 61 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 1j4aA1 GLU 61 HG3 -0.01 0.05 0.06 -0.04 2.34 2.39 1j4aA1 THR 62 H -0.02 -0.00 -0.42 -0.55 8.28 7.28 1j4aA1 THR 62 HA -0.01 0.03 0.25 -0.75 4.39 3.91 1j4aA1 THR 62 HB -0.01 0.02 0.03 -0.04 4.32 4.32 1j4aA1 THR 62 HG23 -0.00 0.05 -0.33 -0.04 1.22 0.90 1j4aA1 LEU 63 H -0.05 0.63 -0.16 -0.55 8.37 8.25 1j4aA1 LEU 63 HA -0.02 0.06 0.37 -0.75 4.35 4.00 1j4aA1 LEU 63 HB2 -0.18 -0.01 0.03 -0.04 1.64 1.44 1j4aA1 LEU 63 HB3 -0.53 0.05 -0.07 -0.04 1.64 1.06 1j4aA1 LEU 63 HG -0.10 -0.00 -0.18 -0.04 1.64 1.32 1j4aA1 LEU 63 HD13 -0.20 -0.06 -0.17 -0.04 0.93 0.45 1j4aA1 LEU 63 HD23 -0.55 0.00 -0.10 -0.04 0.89 0.20 1j4aA1 GLN 64 H -0.03 0.63 -0.19 -0.55 8.47 8.33 1j4aA1 GLN 64 HA 0.03 0.07 0.44 -0.75 4.36 4.15 1j4aA1 GLN 64 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.12 1j4aA1 GLN 64 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 1j4aA1 GLN 64 HG2 0.00 -0.05 -0.04 -0.04 2.40 2.28 1j4aA1 GLN 64 HG3 0.01 0.01 -0.15 -0.04 2.39 2.22 1j4aA1 GLN 64 HE21 0.03 0.06 -0.01 -0.04 6.97 7.00 1j4aA1 GLN 64 HE22 0.03 -0.04 0.04 -0.04 7.69 7.68 1j4aA1 ALA 65 H 0.01 0.46 -0.19 -0.55 8.40 8.14 1j4aA1 ALA 65 HA 0.02 0.03 0.37 -0.75 4.34 4.00 1j4aA1 ALA 65 HB3 0.01 0.00 0.15 -0.04 1.41 1.54 1j4aA1 LEU 66 H 0.07 0.45 -0.23 -0.55 8.37 8.12 1j4aA1 LEU 66 HA 0.07 0.03 0.26 -0.75 4.35 3.96 1j4aA1 LEU 66 HB2 0.25 0.07 0.09 -0.04 1.64 2.00 1j4aA1 LEU 66 HB3 0.18 0.11 -0.15 -0.04 1.64 1.73 1j4aA1 LEU 66 HG 0.07 -0.02 -0.06 -0.04 1.64 1.58 1j4aA1 LEU 66 HD13 0.18 -0.03 -0.16 -0.04 0.93 0.87 1j4aA1 LEU 66 HD23 0.09 0.00 -0.09 -0.04 0.89 0.85 1j4aA1 ALA 67 H 0.17 0.58 -0.06 -0.55 8.40 8.54 1j4aA1 ALA 67 HA 0.09 0.16 0.48 -0.75 4.34 4.32 1j4aA1 ALA 67 HB3 0.15 0.00 0.11 -0.04 1.41 1.63 1j4aA1 ASP 68 H 0.05 0.67 -0.22 -0.55 8.40 8.36 1j4aA1 ASP 68 HA 0.02 -0.01 0.30 -0.75 4.63 4.19 1j4aA1 ASP 68 HB2 0.02 0.14 0.13 -0.04 2.71 2.96 1j4aA1 ASP 68 HB3 0.01 -0.09 0.05 -0.04 2.70 2.63 1j4aA1 ASN 69 H 0.03 0.33 -0.76 -0.55 8.53 7.58 1j4aA1 ASN 69 HA 0.00 0.13 0.87 -0.75 4.76 5.00 1j4aA1 ASN 69 HB2 0.02 0.06 0.01 -0.04 2.88 2.93 1j4aA1 ASN 69 HB3 -0.01 -0.09 0.11 -0.04 2.79 2.76 1j4aA1 ASN 69 HD21 0.01 -0.15 -0.15 -0.04 7.03 6.69 1j4aA1 ASN 69 HD22 0.02 0.71 -0.06 -0.04 7.74 8.36 1j4aA1 GLY 70 H 0.01 0.55 -0.24 -0.55 8.43 8.20 1j4aA1 GLY 70 HA2 -0.01 0.01 0.28 -0.51 4.01 3.79 1j4aA1 GLY 70 HA3 -0.01 0.01 0.37 -0.51 4.01 3.88 1j4aA1 ILE 71 H 0.00 0.58 -0.05 -0.55 8.25 8.23 1j4aA1 ILE 71 HA -0.07 0.25 0.88 -0.75 4.18 4.48 1j4aA1 ILE 71 HB 0.03 -0.07 -0.11 -0.04 1.89 1.69 1j4aA1 ILE 71 HG12 0.01 0.12 -0.39 -0.04 1.49 1.19 1j4aA1 ILE 71 HG13 0.05 -0.13 -0.21 -0.04 1.21 0.88 1j4aA1 ILE 71 HG23 -0.06 -0.04 -0.30 -0.04 0.93 0.48 1j4aA1 ILE 71 HD13 -0.00 0.05 -0.35 -0.04 0.88 0.54 1j4aA1 THR 72 H -0.20 0.27 0.16 -0.55 8.28 7.96 1j4aA1 THR 72 HA -1.17 0.10 0.73 -0.75 4.39 3.30 1j4aA1 THR 72 HB -0.16 -0.00 -0.19 -0.04 4.32 3.92 1j4aA1 THR 72 HG23 -0.15 0.00 0.01 -0.04 1.22 1.04 1j4aA1 LYS 73 H -0.28 0.11 0.11 -0.55 8.42 7.81 1j4aA1 LYS 73 HA -0.20 0.27 1.06 -0.75 4.32 4.70 1j4aA1 LYS 73 HB2 -0.11 0.12 0.36 -0.04 1.87 2.20 1j4aA1 LYS 73 HB3 -0.10 -0.03 0.09 -0.04 1.79 1.72 1j4aA1 LYS 73 HG2 -0.09 -0.01 0.01 -0.04 1.46 1.34 1j4aA1 LYS 73 HG3 -0.13 -0.05 -0.26 -0.04 1.46 0.98 1j4aA1 LYS 73 HD2 -0.06 0.22 0.06 -0.04 1.69 1.87 1j4aA1 LYS 73 HD3 -0.04 -0.12 -0.19 -0.04 1.68 1.28 1j4aA1 LYS 73 HE2 -0.03 0.08 -0.04 -0.04 2.99 2.96 1j4aA1 LYS 73 HE3 -0.03 0.05 -0.17 -0.04 2.99 2.79 1j4aA1 MET 74 H -0.10 0.67 0.30 -0.55 8.47 8.79 1j4aA1 MET 74 HA -0.06 0.24 1.05 -0.75 4.52 4.99 1j4aA1 MET 74 HB2 0.07 0.00 -0.20 -0.04 2.15 1.99 1j4aA1 MET 74 HB3 0.10 0.00 0.05 -0.04 2.03 2.14 1j4aA1 MET 74 HG2 -0.13 -0.06 -0.27 -0.04 2.63 2.13 1j4aA1 MET 74 HG3 -0.04 0.04 -0.21 -0.04 2.56 2.31 1j4aA1 MET 74 HE3 -0.60 -0.02 -0.12 -0.04 2.10 1.31 1j4aA1 SER 75 H -0.09 0.79 0.34 -0.55 8.46 8.95 1j4aA1 SER 75 HA -0.08 0.04 1.05 -0.75 4.49 4.75 1j4aA1 SER 75 HB2 -0.20 0.02 0.15 -0.04 3.95 3.87 1j4aA1 SER 75 HB3 -0.13 0.08 0.03 -0.04 3.93 3.86 1j4aA1 LEU 76 H -0.08 0.68 0.23 -0.55 8.37 8.66 1j4aA1 LEU 76 HA -0.03 0.10 0.73 -0.75 4.35 4.40 1j4aA1 LEU 76 HB2 -0.07 0.22 0.24 -0.04 1.64 1.98 1j4aA1 LEU 76 HB3 -0.06 -0.19 -0.03 -0.04 1.64 1.31 1j4aA1 LEU 76 HG 0.00 -0.10 -0.08 -0.04 1.64 1.42 1j4aA1 LEU 76 HD13 -0.27 0.00 -0.14 -0.04 0.93 0.48 1j4aA1 LEU 76 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1j4aA1 ARG 77 H -0.04 0.46 0.40 -0.55 8.46 8.72 1j4aA1 ARG 77 HA -0.08 0.25 0.70 -0.75 4.34 4.45 1j4aA1 ARG 77 HB2 -0.13 -0.09 0.04 -0.04 1.90 1.67 1j4aA1 ARG 77 HB3 -0.10 -0.09 -0.03 -0.04 1.80 1.54 1j4aA1 ARG 77 HG2 -0.02 0.07 -0.07 -0.04 1.67 1.61 1j4aA1 ARG 77 HG3 0.04 0.15 -0.07 -0.04 1.67 1.75 1j4aA1 ARG 77 HD2 0.09 -0.07 -0.20 -0.04 3.22 2.99 1j4aA1 ARG 77 HD3 0.11 0.00 -0.12 -0.04 3.22 3.18 1j4aA1 ASN 78 H -0.23 -0.00 -0.04 -0.55 8.53 7.71 1j4aA1 ASN 78 HA -0.27 0.26 0.80 -0.75 4.76 4.80 1j4aA1 ASN 78 HB2 -0.29 -0.17 0.18 -0.04 2.88 2.56 1j4aA1 ASN 78 HB3 -1.18 0.04 0.00 -0.04 2.79 1.61 1j4aA1 ASN 78 HD21 0.12 0.11 -0.02 -0.04 7.03 7.20 1j4aA1 ASN 78 HD22 0.02 -0.09 0.02 -0.04 7.74 7.65 1j4aA1 VAL 79 H -0.05 0.01 0.12 -0.55 8.24 7.78 1j4aA1 VAL 79 HA -0.00 0.21 0.61 -0.75 4.13 4.19 1j4aA1 VAL 79 HB 0.01 -0.13 0.12 -0.04 2.12 2.08 1j4aA1 VAL 79 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1j4aA1 VAL 79 HG23 0.07 0.03 0.02 -0.04 0.95 1.03 1j4aA1 GLY 80 H -0.00 -0.01 0.08 -0.55 8.43 7.96 1j4aA1 GLY 80 HA2 0.01 0.03 0.42 -0.51 4.01 3.96 1j4aA1 GLY 80 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 1j4aA1 VAL 81 H 0.01 0.14 0.20 -0.55 8.24 8.04 1j4aA1 VAL 81 HA 0.01 0.22 0.75 -0.75 4.13 4.35 1j4aA1 VAL 81 HB -0.02 0.03 0.13 -0.04 2.12 2.21 1j4aA1 VAL 81 HG13 -0.02 0.07 -0.15 -0.04 0.97 0.82 1j4aA1 VAL 81 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.89 1j4aA1 ASP 82 H 0.03 0.06 -0.09 -0.55 8.40 7.85 1j4aA1 ASP 82 HA 0.01 0.17 0.21 -0.75 4.63 4.27 1j4aA1 ASP 82 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.62 1j4aA1 ASP 82 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 1j4aA1 ASN 83 H 0.08 0.13 -0.36 -0.55 8.53 7.84 1j4aA1 ASN 83 HA 0.04 0.20 0.75 -0.75 4.76 4.99 1j4aA1 ASN 83 HB2 0.02 -0.03 0.16 -0.04 2.88 2.99 1j4aA1 ASN 83 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 1j4aA1 ASN 83 HD21 0.03 0.26 -0.14 -0.04 7.03 7.15 1j4aA1 ASN 83 HD22 -0.03 0.51 -0.25 -0.04 7.74 7.93 1j4aA1 ILE 84 H 0.05 0.30 -0.25 -0.55 8.25 7.80 1j4aA1 ILE 84 HA 0.12 0.18 0.99 -0.75 4.18 4.73 1j4aA1 ILE 84 HB -0.02 0.11 0.06 -0.04 1.89 2.00 1j4aA1 ILE 84 HG12 -0.16 0.01 -0.13 -0.04 1.49 1.17 1j4aA1 ILE 84 HG13 0.05 -0.17 -0.21 -0.04 1.21 0.84 1j4aA1 ILE 84 HG23 -0.09 0.00 -0.34 -0.04 0.93 0.46 1j4aA1 ILE 84 HD13 -0.17 0.03 -0.06 -0.04 0.88 0.63 1j4aA1 ASP 85 H -0.00 0.61 0.12 -0.55 8.40 8.58 1j4aA1 ASP 85 HA -0.02 0.02 0.38 -0.75 4.63 4.26 1j4aA1 ASP 85 HB2 -0.03 0.00 0.15 -0.04 2.71 2.79 1j4aA1 ASP 85 HB3 -0.07 0.05 0.13 -0.04 2.70 2.78 1j4aA1 MET 86 H -0.03 0.26 0.33 -0.55 8.47 8.48 1j4aA1 MET 86 HA -0.06 0.12 0.38 -0.75 4.52 4.21 1j4aA1 MET 86 HB2 -0.02 0.04 0.21 -0.04 2.15 2.34 1j4aA1 MET 86 HB3 -0.02 0.00 -0.06 -0.04 2.03 1.91 1j4aA1 MET 86 HG2 -0.02 0.04 0.07 -0.04 2.63 2.68 1j4aA1 MET 86 HG3 -0.02 -0.10 0.07 -0.04 2.56 2.48 1j4aA1 MET 86 HE3 -0.02 0.04 0.01 -0.04 2.10 2.09 1j4aA1 ALA 87 H -0.03 0.07 -0.06 -0.55 8.40 7.84 1j4aA1 ALA 87 HA -0.02 0.14 0.48 -0.75 4.34 4.18 1j4aA1 ALA 87 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 1j4aA1 LYS 88 H -0.06 0.03 -0.20 -0.55 8.42 7.64 1j4aA1 LYS 88 HA -0.05 0.08 0.23 -0.75 4.32 3.83 1j4aA1 LYS 88 HB2 -0.06 -0.08 0.08 -0.04 1.87 1.77 1j4aA1 LYS 88 HB3 -0.11 0.07 0.02 -0.04 1.79 1.74 1j4aA1 LYS 88 HG2 -0.08 -0.08 0.02 -0.04 1.46 1.27 1j4aA1 LYS 88 HG3 -0.16 0.09 -0.32 -0.04 1.46 1.03 1j4aA1 LYS 88 HD2 -0.04 0.09 -0.04 -0.04 1.69 1.65 1j4aA1 LYS 88 HD3 -0.05 -0.01 0.13 -0.04 1.68 1.72 1j4aA1 LYS 88 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.91 1j4aA1 LYS 88 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.96 1j4aA1 ALA 89 H -0.13 0.26 -0.38 -0.55 8.40 7.60 1j4aA1 ALA 89 HA -0.46 0.06 0.38 -0.75 4.34 3.57 1j4aA1 ALA 89 HB3 -0.17 0.02 0.00 -0.04 1.41 1.22 1j4aA1 LYS 90 H -0.03 0.54 -0.02 -0.55 8.42 8.35 1j4aA1 LYS 90 HA 0.04 0.11 0.57 -0.75 4.32 4.29 1j4aA1 LYS 90 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 1j4aA1 LYS 90 HB3 -0.01 0.04 0.25 -0.04 1.79 2.03 1j4aA1 LYS 90 HG2 0.01 0.01 -0.18 -0.04 1.46 1.25 1j4aA1 LYS 90 HG3 0.01 0.04 0.06 -0.04 1.46 1.54 1j4aA1 LYS 90 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1j4aA1 LYS 90 HD3 0.00 -0.07 0.00 -0.04 1.68 1.58 1j4aA1 LYS 90 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1j4aA1 LYS 90 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1j4aA1 GLU 91 H -0.02 0.65 -0.06 -0.55 8.60 8.63 1j4aA1 GLU 91 HA 0.01 -0.02 0.21 -0.75 4.29 3.73 1j4aA1 GLU 91 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1j4aA1 GLU 91 HB3 -0.02 0.17 0.16 -0.04 1.99 2.27 1j4aA1 GLU 91 HG2 0.00 0.06 -0.05 -0.04 2.34 2.31 1j4aA1 GLU 91 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1j4aA1 LEU 92 H 0.02 0.31 -0.44 -0.55 8.37 7.72 1j4aA1 LEU 92 HA 0.07 0.06 0.31 -0.75 4.35 4.04 1j4aA1 LEU 92 HB2 0.19 0.02 0.08 -0.04 1.64 1.89 1j4aA1 LEU 92 HB3 0.23 -0.01 0.11 -0.04 1.64 1.93 1j4aA1 LEU 92 HG -0.01 0.16 0.04 -0.04 1.64 1.79 1j4aA1 LEU 92 HD13 -0.05 -0.04 -0.20 -0.04 0.93 0.60 1j4aA1 LEU 92 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1j4aA1 GLY 93 H 0.09 0.49 -0.21 -0.55 8.43 8.25 1j4aA1 GLY 93 HA2 0.06 -0.01 0.35 -0.51 4.01 3.90 1j4aA1 GLY 93 HA3 0.06 0.04 0.56 -0.51 4.01 4.16 1j4aA1 PHE 94 H 0.31 0.49 0.04 -0.55 8.34 8.62 1j4aA1 PHE 94 HA -0.02 0.28 0.55 -0.75 4.62 4.68 1j4aA1 PHE 94 HB2 -0.02 0.01 0.01 -0.04 3.15 3.10 1j4aA1 PHE 94 HB3 -0.04 -0.10 -0.22 -0.04 3.06 2.66 1j4aA1 PHE 94 HD2 -0.04 0.00 -0.16 -0.04 7.28 7.05 1j4aA1 PHE 94 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 1j4aA1 PHE 94 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1j4aA1 GLN 95 H -0.12 0.65 0.40 -0.55 8.47 8.84 1j4aA1 GLN 95 HA 0.02 0.09 0.81 -0.75 4.36 4.53 1j4aA1 GLN 95 HB2 -0.07 0.04 0.28 -0.04 2.15 2.36 1j4aA1 GLN 95 HB3 -0.03 -0.06 0.10 -0.04 2.02 1.98 1j4aA1 GLN 95 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.39 1j4aA1 GLN 95 HG3 -0.02 0.13 -0.10 -0.04 2.39 2.36 1j4aA1 GLN 95 HE21 -0.01 0.04 0.01 -0.04 6.97 6.98 1j4aA1 GLN 95 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.61 1j4aA1 ILE 96 H 0.02 0.24 0.11 -0.55 8.25 8.07 1j4aA1 ILE 96 HA -0.01 0.43 1.11 -0.75 4.18 4.95 1j4aA1 ILE 96 HB 0.00 -0.07 -0.03 -0.04 1.89 1.76 1j4aA1 ILE 96 HG12 0.18 0.09 -0.18 -0.04 1.49 1.54 1j4aA1 ILE 96 HG13 0.15 -0.02 -0.46 -0.04 1.21 0.83 1j4aA1 ILE 96 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.78 1j4aA1 ILE 96 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 1j4aA1 THR 97 H -0.05 0.49 0.42 -0.55 8.28 8.60 1j4aA1 THR 97 HA -0.03 0.09 1.02 -0.75 4.39 4.72 1j4aA1 THR 97 HB -0.03 0.15 0.15 -0.04 4.32 4.55 1j4aA1 THR 97 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1j4aA1 ASN 98 H -0.02 0.57 0.28 -0.55 8.53 8.82 1j4aA1 ASN 98 HA -0.05 0.16 0.51 -0.75 4.76 4.64 1j4aA1 ASN 98 HB2 -0.03 0.14 0.11 -0.04 2.88 3.06 1j4aA1 ASN 98 HB3 -0.03 -0.06 -0.21 -0.04 2.79 2.44 1j4aA1 ASN 98 HD21 -0.01 -0.12 -0.05 -0.04 7.03 6.80 1j4aA1 ASN 98 HD22 -0.01 0.42 0.05 -0.04 7.74 8.16 1j4aA1 VAL 99 H -0.02 0.58 -0.09 -0.55 8.24 8.16 1j4aA1 VAL 99 HA 0.02 0.18 0.70 -0.75 4.13 4.28 1j4aA1 VAL 99 HB 0.03 0.07 -0.07 -0.04 2.12 2.10 1j4aA1 VAL 99 HG13 0.12 -0.05 -0.18 -0.04 0.97 0.82 1j4aA1 VAL 99 HG23 -0.01 0.09 -0.13 -0.04 0.95 0.86 1j4aA1 PRO 100 HA -0.02 0.02 0.35 -0.51 4.44 4.29 1j4aA1 PRO 100 HB2 -0.03 -0.03 -0.17 -0.04 2.28 2.01 1j4aA1 PRO 100 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 1j4aA1 PRO 100 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.98 1j4aA1 PRO 100 HG3 -0.01 0.10 -0.03 -0.04 2.03 2.05 1j4aA1 PRO 100 HD2 0.01 0.19 0.05 -0.04 3.68 3.89 1j4aA1 PRO 100 HD3 -0.00 0.17 -0.34 -0.04 3.65 3.43 1j4aA1 VAL 101 H -0.02 0.28 -0.16 -0.55 8.24 7.79 1j4aA1 VAL 101 HA -0.27 0.05 0.73 -0.75 4.13 3.89 1j4aA1 VAL 101 HB -0.07 0.08 0.03 -0.04 2.12 2.12 1j4aA1 VAL 101 HG13 -0.13 -0.02 -0.16 -0.04 0.97 0.62 1j4aA1 VAL 101 HG23 -0.11 -0.01 -0.15 -0.04 0.95 0.64 1j4aA1 TYR 102 H -0.39 -0.15 0.06 -0.55 8.29 7.26 1j4aA1 TYR 102 HA 0.02 0.24 0.72 -0.75 4.56 4.78 1j4aA1 TYR 102 HB2 0.04 0.08 0.06 -0.04 3.06 3.20 1j4aA1 TYR 102 HB3 0.01 0.18 -0.24 -0.04 2.98 2.88 1j4aA1 TYR 102 HD2 0.03 0.09 -0.28 -0.04 7.15 6.95 1j4aA1 TYR 102 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.80 1j4aA1 SER 103 H -0.13 -0.04 -0.03 -0.55 8.46 7.71 1j4aA1 SER 103 HA -0.06 0.15 0.26 -0.75 4.49 4.09 1j4aA1 SER 103 HB2 0.07 0.39 0.24 -0.04 3.95 4.61 1j4aA1 SER 103 HB3 0.19 -0.01 0.08 -0.04 3.93 4.16 1j4aA1 PRO 104 HA -0.02 0.08 0.51 -0.51 4.44 4.49 1j4aA1 PRO 104 HB2 0.00 0.12 -0.14 -0.04 2.28 2.22 1j4aA1 PRO 104 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 1j4aA1 PRO 104 HG2 -0.05 0.10 0.05 -0.04 2.03 2.08 1j4aA1 PRO 104 HG3 -0.07 0.12 0.03 -0.04 2.03 2.06 1j4aA1 PRO 104 HD2 -0.09 0.20 0.15 -0.04 3.68 3.90 1j4aA1 PRO 104 HD3 -0.10 0.15 0.10 -0.04 3.65 3.76 1j4aA1 ASN 105 H -0.06 0.15 -0.25 -0.55 8.53 7.82 1j4aA1 ASN 105 HA 0.01 0.08 0.20 -0.75 4.76 4.29 1j4aA1 ASN 105 HB2 -0.11 -0.01 -0.01 -0.04 2.88 2.71 1j4aA1 ASN 105 HB3 -0.03 0.08 -0.04 -0.04 2.79 2.76 1j4aA1 ASN 105 HD21 -0.03 0.07 -0.02 -0.04 7.03 7.00 1j4aA1 ASN 105 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 1j4aA1 ALA 106 H 0.01 0.09 -0.24 -0.55 8.40 7.72 1j4aA1 ALA 106 HA 0.05 0.04 0.43 -0.75 4.34 4.09 1j4aA1 ALA 106 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 1j4aA1 ILE 107 H 0.10 0.21 -0.28 -0.55 8.25 7.72 1j4aA1 ILE 107 HA 0.18 0.07 0.47 -0.75 4.18 4.15 1j4aA1 ILE 107 HB 0.10 0.05 0.10 -0.04 1.89 2.10 1j4aA1 ILE 107 HG12 0.18 0.01 -0.10 -0.04 1.49 1.54 1j4aA1 ILE 107 HG13 0.20 0.05 -0.41 -0.04 1.21 1.01 1j4aA1 ILE 107 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.95 1j4aA1 ILE 107 HD13 0.12 0.04 0.00 -0.04 0.88 1.00 1j4aA1 ALA 108 H 0.08 0.52 0.03 -0.55 8.40 8.48 1j4aA1 ALA 108 HA 0.15 0.01 0.37 -0.75 4.34 4.11 1j4aA1 ALA 108 HB3 0.08 0.02 -0.04 -0.04 1.41 1.42 1j4aA1 GLU 109 H 0.11 0.74 -0.16 -0.55 8.60 8.74 1j4aA1 GLU 109 HA 0.12 0.04 0.42 -0.75 4.29 4.12 1j4aA1 GLU 109 HB2 0.09 0.12 0.11 -0.04 2.09 2.37 1j4aA1 GLU 109 HB3 0.09 -0.02 0.00 -0.04 1.99 2.02 1j4aA1 GLU 109 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1j4aA1 GLU 109 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1j4aA1 HIS 110 H 0.22 0.42 -0.26 -0.55 8.41 8.24 1j4aA1 HIS 110 HA 0.07 0.03 0.30 -0.75 4.63 4.28 1j4aA1 HIS 110 HB2 0.07 0.19 0.17 -0.04 3.26 3.65 1j4aA1 HIS 110 HB3 0.09 0.04 0.18 -0.04 3.20 3.47 1j4aA1 HIS 110 HD2 0.06 -0.08 -0.06 -0.04 6.97 6.85 1j4aA1 HIS 110 HE1 0.01 0.06 -0.08 -0.04 7.75 7.69 1j4aA1 ALA 111 H 0.20 0.48 -0.17 -0.55 8.40 8.35 1j4aA1 ALA 111 HA 0.00 -0.04 0.30 -0.75 4.34 3.85 1j4aA1 ALA 111 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1j4aA1 ALA 112 H 0.31 0.56 -0.15 -0.55 8.40 8.57 1j4aA1 ALA 112 HA 0.24 0.02 0.46 -0.75 4.34 4.31 1j4aA1 ALA 112 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 1j4aA1 ILE 113 H 0.09 0.71 -0.06 -0.55 8.25 8.44 1j4aA1 ILE 113 HA 0.05 0.03 0.40 -0.75 4.18 3.92 1j4aA1 ILE 113 HB 0.04 0.07 0.11 -0.04 1.89 2.07 1j4aA1 ILE 113 HG12 0.09 -0.02 0.00 -0.04 1.49 1.51 1j4aA1 ILE 113 HG13 0.10 0.06 0.05 -0.04 1.21 1.38 1j4aA1 ILE 113 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1j4aA1 ILE 113 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.79 1j4aA1 GLN 114 H -0.08 0.60 -0.11 -0.55 8.47 8.33 1j4aA1 GLN 114 HA -0.05 0.03 0.41 -0.75 4.36 3.99 1j4aA1 GLN 114 HB2 -0.13 0.04 0.05 -0.04 2.15 2.07 1j4aA1 GLN 114 HB3 -0.11 -0.05 0.01 -0.04 2.02 1.83 1j4aA1 GLN 114 HG2 -0.59 0.32 0.05 -0.04 2.40 2.14 1j4aA1 GLN 114 HG3 -0.46 -0.11 -0.10 -0.04 2.39 1.68 1j4aA1 GLN 114 HE21 0.01 0.04 -0.11 -0.04 6.97 6.87 1j4aA1 GLN 114 HE22 -0.09 -0.03 -0.15 -0.04 7.69 7.38 1j4aA1 ALA 115 H 0.04 0.52 -0.24 -0.55 8.40 8.17 1j4aA1 ALA 115 HA 0.04 0.00 0.30 -0.75 4.34 3.92 1j4aA1 ALA 115 HB3 0.10 0.03 0.02 -0.04 1.41 1.51 1j4aA1 ALA 116 H -0.04 0.58 -0.15 -0.55 8.40 8.24 1j4aA1 ALA 116 HA -0.13 0.04 0.43 -0.75 4.34 3.93 1j4aA1 ALA 116 HB3 -0.16 0.02 0.13 -0.04 1.41 1.36 1j4aA1 ARG 117 H -0.01 0.45 -0.30 -0.55 8.46 8.05 1j4aA1 ARG 117 HA 0.02 0.01 0.25 -0.75 4.34 3.87 1j4aA1 ARG 117 HB2 0.00 0.13 0.14 -0.04 1.90 2.13 1j4aA1 ARG 117 HB3 0.02 -0.10 -0.04 -0.04 1.80 1.63 1j4aA1 ARG 117 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.59 1j4aA1 ARG 117 HG3 0.02 0.14 0.04 -0.04 1.67 1.82 1j4aA1 ARG 117 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.04 1j4aA1 ARG 117 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.03 1j4aA1 ILE 118 H 0.03 0.54 -0.11 -0.55 8.25 8.15 1j4aA1 ILE 118 HA 0.08 -0.01 0.46 -0.75 4.18 3.95 1j4aA1 ILE 118 HB 0.08 0.08 0.06 -0.04 1.89 2.07 1j4aA1 ILE 118 HG12 0.02 0.24 -0.02 -0.04 1.49 1.69 1j4aA1 ILE 118 HG13 0.06 -0.10 -0.26 -0.04 1.21 0.86 1j4aA1 ILE 118 HG23 0.21 0.01 -0.26 -0.04 0.93 0.85 1j4aA1 ILE 118 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.65 1j4aA1 LEU 119 H 0.04 0.57 -0.07 -0.55 8.37 8.36 1j4aA1 LEU 119 HA 0.01 0.07 0.50 -0.75 4.35 4.18 1j4aA1 LEU 119 HB2 -0.04 0.06 0.17 -0.04 1.64 1.79 1j4aA1 LEU 119 HB3 -0.07 0.17 0.05 -0.04 1.64 1.75 1j4aA1 LEU 119 HG -0.02 -0.00 0.04 -0.04 1.64 1.61 1j4aA1 LEU 119 HD13 -0.09 -0.04 -0.16 -0.04 0.93 0.61 1j4aA1 LEU 119 HD23 -0.15 0.00 -0.04 -0.04 0.89 0.67 1j4aA1 ARG 120 H 0.04 0.33 -0.30 -0.55 8.46 7.98 1j4aA1 ARG 120 HA 0.04 -0.08 0.40 -0.75 4.34 3.95 1j4aA1 ARG 120 HB2 0.02 0.12 0.09 -0.04 1.90 2.09 1j4aA1 ARG 120 HB3 0.04 -0.09 0.01 -0.04 1.80 1.72 1j4aA1 ARG 120 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.57 1j4aA1 ARG 120 HG3 0.04 0.05 0.02 -0.04 1.67 1.73 1j4aA1 ARG 120 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1j4aA1 ARG 120 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 1j4aA1 GLN 121 H 0.14 0.41 -0.42 -0.55 8.47 8.05 1j4aA1 GLN 121 HA 0.07 0.06 0.33 -0.75 4.36 4.07 1j4aA1 GLN 121 HB2 0.09 0.18 0.12 -0.04 2.15 2.50 1j4aA1 GLN 121 HB3 0.04 -0.16 0.17 -0.04 2.02 2.03 1j4aA1 GLN 121 HG2 0.23 0.07 -0.01 -0.04 2.40 2.65 1j4aA1 GLN 121 HG3 0.26 0.19 -0.28 -0.04 2.39 2.52 1j4aA1 GLN 121 HE21 0.11 -0.10 0.06 -0.04 6.97 7.00 1j4aA1 GLN 121 HE22 0.18 0.57 0.00 -0.04 7.69 8.40 1j4aA1 ASP 122 H 0.05 0.49 -0.02 -0.55 8.40 8.36 1j4aA1 ASP 122 HA 0.04 0.08 0.26 -0.75 4.63 4.26 1j4aA1 ASP 122 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 1j4aA1 ASP 122 HB3 0.03 -0.04 0.03 -0.04 2.70 2.68 1j4aA1 LYS 123 H 0.02 0.16 -0.15 -0.55 8.42 7.90 1j4aA1 LYS 123 HA 0.01 0.01 0.42 -0.75 4.32 4.00 1j4aA1 LYS 123 HB2 0.00 -0.09 0.04 -0.04 1.87 1.78 1j4aA1 LYS 123 HB3 -0.00 0.28 0.14 -0.04 1.79 2.17 1j4aA1 LYS 123 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1j4aA1 LYS 123 HG3 -0.00 -0.10 0.05 -0.04 1.46 1.37 1j4aA1 LYS 123 HD2 -0.01 -0.13 -0.01 -0.04 1.69 1.50 1j4aA1 LYS 123 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.65 1j4aA1 LYS 123 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.80 1j4aA1 LYS 123 HE3 -0.01 -0.17 0.02 -0.04 2.99 2.78 1j4aA1 ALA 124 H 0.01 0.17 -0.14 -0.55 8.40 7.90 1j4aA1 ALA 124 HA -0.00 0.00 0.48 -0.75 4.34 4.06 1j4aA1 ALA 124 HB3 -0.00 0.05 0.11 -0.04 1.41 1.53 1j4aA1 MET 125 H 0.03 0.51 -0.17 -0.55 8.47 8.30 1j4aA1 MET 125 HA 0.05 0.06 0.45 -0.75 4.52 4.33 1j4aA1 MET 125 HB2 0.06 0.13 0.11 -0.04 2.15 2.41 1j4aA1 MET 125 HB3 0.05 0.05 0.16 -0.04 2.03 2.24 1j4aA1 MET 125 HG2 0.07 -0.05 -0.01 -0.04 2.63 2.60 1j4aA1 MET 125 HG3 0.06 -0.08 -0.10 -0.04 2.56 2.40 1j4aA1 MET 125 HE3 0.13 0.03 0.09 -0.04 2.10 2.31 1j4aA1 ASP 126 H 0.03 0.63 -0.01 -0.55 8.40 8.50 1j4aA1 ASP 126 HA 0.03 -0.03 0.31 -0.75 4.63 4.19 1j4aA1 ASP 126 HB2 0.01 0.10 0.19 -0.04 2.71 2.97 1j4aA1 ASP 126 HB3 0.02 -0.07 0.03 -0.04 2.70 2.64 1j4aA1 GLU 127 H 0.01 0.63 -0.17 -0.55 8.60 8.52 1j4aA1 GLU 127 HA -0.00 -0.03 0.43 -0.75 4.29 3.94 1j4aA1 GLU 127 HB2 -0.00 0.12 0.20 -0.04 2.09 2.36 1j4aA1 GLU 127 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 1j4aA1 GLU 127 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 1j4aA1 GLU 127 HG3 -0.00 0.08 0.06 -0.04 2.34 2.43 1j4aA1 LYS 128 H 0.01 0.51 -0.13 -0.55 8.42 8.26 1j4aA1 LYS 128 HA 0.01 -0.05 0.43 -0.75 4.32 3.95 1j4aA1 LYS 128 HB2 0.03 0.16 0.27 -0.04 1.87 2.29 1j4aA1 LYS 128 HB3 0.03 0.17 0.07 -0.04 1.79 2.01 1j4aA1 LYS 128 HG2 0.01 -0.12 0.07 -0.04 1.46 1.38 1j4aA1 LYS 128 HG3 0.01 0.03 0.11 -0.04 1.46 1.56 1j4aA1 LYS 128 HD2 0.01 -0.10 -0.01 -0.04 1.69 1.55 1j4aA1 LYS 128 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 1j4aA1 LYS 128 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 1j4aA1 LYS 128 HE3 0.01 -0.11 -0.02 -0.04 2.99 2.83 1j4aA1 VAL 129 H 0.04 0.67 0.02 -0.55 8.24 8.41 1j4aA1 VAL 129 HA 0.07 0.03 0.29 -0.75 4.13 3.77 1j4aA1 VAL 129 HB 0.05 0.07 0.13 -0.04 2.12 2.33 1j4aA1 VAL 129 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 1j4aA1 VAL 129 HG23 0.06 0.03 0.02 -0.04 0.95 1.02 1j4aA1 ALA 130 H 0.02 0.59 -0.25 -0.55 8.40 8.22 1j4aA1 ALA 130 HA 0.03 -0.01 0.32 -0.75 4.34 3.93 1j4aA1 ALA 130 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 1j4aA1 ARG 131 H -0.02 0.38 -0.37 -0.55 8.46 7.90 1j4aA1 ARG 131 HA -0.17 0.03 0.55 -0.75 4.34 3.99 1j4aA1 ARG 131 HB2 -0.03 0.25 0.21 -0.04 1.90 2.29 1j4aA1 ARG 131 HB3 -0.03 -0.09 -0.01 -0.04 1.80 1.63 1j4aA1 ARG 131 HG2 -0.04 -0.07 0.07 -0.04 1.67 1.59 1j4aA1 ARG 131 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.58 1j4aA1 ARG 131 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.08 1j4aA1 ARG 131 HD3 -0.02 0.11 -0.00 -0.04 3.22 3.26 1j4aA1 HIS 132 H 0.07 0.37 -0.49 -0.55 8.41 7.82 1j4aA1 HIS 132 HA 0.01 0.12 0.21 -0.75 4.63 4.21 1j4aA1 HIS 132 HB2 -0.00 0.17 0.06 -0.04 3.26 3.45 1j4aA1 HIS 132 HB3 0.00 -0.12 0.20 -0.04 3.20 3.24 1j4aA1 HIS 132 HD2 0.01 0.25 -0.00 -0.04 6.97 7.18 1j4aA1 HIS 132 HE1 0.00 -0.07 -0.01 -0.04 7.75 7.63 1j4aA1 ASP 133 H 0.05 0.55 -0.15 -0.55 8.40 8.31 1j4aA1 ASP 133 HA 0.02 0.04 0.77 -0.75 4.63 4.71 1j4aA1 ASP 133 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1j4aA1 ASP 133 HB3 0.01 0.03 0.17 -0.04 2.70 2.88 1j4aA1 LEU 134 H 0.02 0.21 0.01 -0.55 8.37 8.07 1j4aA1 LEU 134 HA 0.05 0.24 0.67 -0.75 4.35 4.55 1j4aA1 LEU 134 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 1j4aA1 LEU 134 HB3 0.05 -0.02 0.13 -0.04 1.64 1.75 1j4aA1 LEU 134 HG 0.03 0.12 -0.14 -0.04 1.64 1.61 1j4aA1 LEU 134 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1j4aA1 LEU 134 HD23 0.06 0.02 -0.22 -0.04 0.89 0.71 1j4aA1 ARG 135 H -0.03 0.06 -0.31 -0.55 8.46 7.63 1j4aA1 ARG 135 HA -0.22 -0.00 0.59 -0.75 4.34 3.95 1j4aA1 ARG 135 HB2 -0.09 0.07 0.04 -0.04 1.90 1.88 1j4aA1 ARG 135 HB3 -0.24 0.03 -0.01 -0.04 1.80 1.54 1j4aA1 ARG 135 HG2 -0.17 -0.02 0.02 -0.04 1.67 1.45 1j4aA1 ARG 135 HG3 -0.08 -0.08 0.01 -0.04 1.67 1.47 1j4aA1 ARG 135 HD2 -0.13 0.02 -0.00 -0.04 3.22 3.06 1j4aA1 ARG 135 HD3 -0.09 -0.03 0.01 -0.04 3.22 3.07 1j4aA1 TRP 136 H -0.61 0.04 0.16 -0.55 7.97 7.02 1j4aA1 TRP 136 HA 0.01 0.19 0.54 -0.75 4.62 4.61 1j4aA1 TRP 136 HB2 0.02 0.01 -0.04 -0.04 3.23 3.17 1j4aA1 TRP 136 HB3 0.01 0.04 0.07 -0.04 3.23 3.31 1j4aA1 TRP 136 HD1 0.01 0.07 0.07 -0.04 7.22 7.33 1j4aA1 TRP 136 HE1 0.01 0.00 0.04 -0.04 10.20 10.21 1j4aA1 TRP 136 HE3 0.01 0.05 -0.18 -0.04 7.59 7.43 1j4aA1 TRP 136 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.42 1j4aA1 TRP 136 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.08 1j4aA1 TRP 136 HH2 0.01 0.00 0.00 -0.04 7.19 7.16 1j4aA1 ALA 137 H -0.56 -0.02 -0.01 -0.55 8.40 7.26 1j4aA1 ALA 137 HA 0.20 0.03 0.35 -0.75 4.34 4.17 1j4aA1 ALA 137 HB3 -0.18 0.01 0.05 -0.04 1.41 1.25 1j4aA1 PRO 138 HA 0.10 -0.02 0.30 -0.51 4.44 4.30 1j4aA1 PRO 138 HB2 0.05 0.04 0.21 -0.04 2.28 2.53 1j4aA1 PRO 138 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1j4aA1 PRO 138 HG2 0.02 0.07 -0.03 -0.04 2.03 2.05 1j4aA1 PRO 138 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1j4aA1 PRO 138 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 1j4aA1 PRO 138 HD3 -0.02 0.10 0.21 -0.04 3.65 3.89 1j4aA1 THR 139 H 0.11 0.47 0.05 -0.55 8.28 8.36 1j4aA1 THR 139 HA 0.08 0.07 0.34 -0.75 4.39 4.13 1j4aA1 THR 139 HB 0.11 0.08 0.21 -0.04 4.32 4.68 1j4aA1 THR 139 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.21 1j4aA1 ILE 140 H 0.11 0.41 0.25 -0.55 8.25 8.47 1j4aA1 ILE 140 HA 0.10 -0.02 0.34 -0.75 4.18 3.85 1j4aA1 ILE 140 HB 0.12 -0.07 -0.03 -0.04 1.89 1.86 1j4aA1 ILE 140 HG12 0.05 0.20 -0.08 -0.04 1.49 1.61 1j4aA1 ILE 140 HG13 0.05 -0.09 0.05 -0.04 1.21 1.18 1j4aA1 ILE 140 HG23 0.09 0.03 0.01 -0.04 0.93 1.01 1j4aA1 ILE 140 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.86 1j4aA1 GLY 141 H 0.04 -0.01 0.17 -0.55 8.43 8.08 1j4aA1 GLY 141 HA2 0.07 0.28 0.61 -0.51 4.01 4.46 1j4aA1 GLY 141 HA3 0.03 -0.08 0.29 -0.51 4.01 3.74 1j4aA1 ARG 142 H 0.00 0.59 0.06 -0.55 8.46 8.55 1j4aA1 ARG 142 HA -0.04 0.09 0.88 -0.75 4.34 4.52 1j4aA1 ARG 142 HB2 -0.14 0.02 0.17 -0.04 1.90 1.91 1j4aA1 ARG 142 HB3 -0.12 -0.01 0.02 -0.04 1.80 1.65 1j4aA1 ARG 142 HG2 -0.13 -0.04 -0.01 -0.04 1.67 1.44 1j4aA1 ARG 142 HG3 -0.10 0.05 -0.15 -0.04 1.67 1.43 1j4aA1 ARG 142 HD2 -0.64 -0.01 0.01 -0.04 3.22 2.55 1j4aA1 ARG 142 HD3 -0.79 0.05 0.08 -0.04 3.22 2.51 1j4aA1 GLU 143 H -0.03 0.16 0.04 -0.55 8.60 8.22 1j4aA1 GLU 143 HA -0.02 0.06 0.56 -0.75 4.29 4.13 1j4aA1 GLU 143 HB2 -0.01 0.02 0.06 -0.04 2.09 2.11 1j4aA1 GLU 143 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.88 1j4aA1 GLU 143 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 1j4aA1 GLU 143 HG3 -0.01 0.06 0.00 -0.04 2.34 2.35 1j4aA1 VAL 144 H -0.08 0.15 0.16 -0.55 8.24 7.92 1j4aA1 VAL 144 HA -0.15 0.11 0.32 -0.75 4.13 3.66 1j4aA1 VAL 144 HB -0.29 0.00 0.11 -0.04 2.12 1.90 1j4aA1 VAL 144 HG13 -0.44 0.00 -0.10 -0.04 0.97 0.39 1j4aA1 VAL 144 HG23 -0.57 0.01 0.07 -0.04 0.95 0.42 1j4aA1 ARG 145 H 0.03 0.05 -0.17 -0.55 8.46 7.81 1j4aA1 ARG 145 HA 0.03 0.07 -0.10 -0.75 4.34 3.58 1j4aA1 ARG 145 HB2 0.03 0.08 0.05 -0.04 1.90 2.03 1j4aA1 ARG 145 HB3 0.08 0.26 0.12 -0.04 1.80 2.21 1j4aA1 ARG 145 HG2 0.04 -0.07 0.00 -0.04 1.67 1.60 1j4aA1 ARG 145 HG3 0.01 -0.04 -0.18 -0.04 1.67 1.43 1j4aA1 ARG 145 HD2 0.01 0.03 -0.13 -0.04 3.22 3.09 1j4aA1 ARG 145 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 1j4aA1 ASP 146 H -0.02 0.29 -0.68 -0.55 8.40 7.44 1j4aA1 ASP 146 HA -0.01 0.11 0.51 -0.75 4.63 4.50 1j4aA1 ASP 146 HB2 -0.03 0.14 0.01 -0.04 2.71 2.79 1j4aA1 ASP 146 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.71 1j4aA1 GLN 147 H -0.03 0.47 -0.25 -0.55 8.47 8.11 1j4aA1 GLN 147 HA -0.03 0.16 0.80 -0.75 4.36 4.54 1j4aA1 GLN 147 HB2 -0.04 -0.01 -0.11 -0.04 2.15 1.95 1j4aA1 GLN 147 HB3 -0.02 -0.06 -0.11 -0.04 2.02 1.78 1j4aA1 GLN 147 HG2 -0.07 0.13 -0.00 -0.04 2.40 2.42 1j4aA1 GLN 147 HG3 -0.07 -0.07 -0.11 -0.04 2.39 2.09 1j4aA1 GLN 147 HE21 -0.09 -0.02 -0.13 -0.04 6.97 6.69 1j4aA1 GLN 147 HE22 -0.07 0.34 -0.18 -0.04 7.69 7.73 1j4aA1 VAL 148 H 0.00 0.14 0.23 -0.55 8.24 8.06 1j4aA1 VAL 148 HA 0.02 0.26 0.93 -0.75 4.13 4.59 1j4aA1 VAL 148 HB 0.03 0.03 0.33 -0.04 2.12 2.47 1j4aA1 VAL 148 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 1j4aA1 VAL 148 HG23 0.02 0.01 0.04 -0.04 0.95 0.97 1j4aA1 VAL 149 H 0.04 0.81 0.28 -0.55 8.24 8.82 1j4aA1 VAL 149 HA 0.08 0.12 1.03 -0.75 4.13 4.61 1j4aA1 VAL 149 HB 0.03 0.01 0.03 -0.04 2.12 2.15 1j4aA1 VAL 149 HG13 0.17 -0.03 -0.28 -0.04 0.97 0.80 1j4aA1 VAL 149 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 1j4aA1 GLY 150 H 0.12 0.79 0.33 -0.55 8.43 9.13 1j4aA1 GLY 150 HA2 0.11 0.23 0.66 -0.51 4.01 4.50 1j4aA1 GLY 150 HA3 0.11 -0.02 0.26 -0.51 4.01 3.85 1j4aA1 VAL 151 H 0.13 0.68 0.43 -0.55 8.24 8.93 1j4aA1 VAL 151 HA 0.17 0.16 1.00 -0.75 4.13 4.72 1j4aA1 VAL 151 HB 0.10 -0.05 0.12 -0.04 2.12 2.25 1j4aA1 VAL 151 HG13 0.17 0.02 -0.10 -0.04 0.97 1.01 1j4aA1 VAL 151 HG23 0.31 0.05 -0.16 -0.04 0.95 1.11 1j4aA1 VAL 152 H 0.11 0.62 0.29 -0.55 8.24 8.71 1j4aA1 VAL 152 HA 0.17 0.16 0.91 -0.75 4.13 4.61 1j4aA1 VAL 152 HB 0.08 -0.08 0.28 -0.04 2.12 2.36 1j4aA1 VAL 152 HG13 0.14 -0.02 -0.06 -0.04 0.97 0.99 1j4aA1 VAL 152 HG23 0.12 0.03 -0.10 -0.04 0.95 0.96 1j4aA1 GLY 153 H 0.13 0.50 0.09 -0.55 8.43 8.60 1j4aA1 GLY 153 HA2 0.07 -0.09 0.43 -0.51 4.01 3.91 1j4aA1 GLY 153 HA3 0.10 0.27 0.72 -0.51 4.01 4.59 1j4aA1 THR 154 H 0.06 0.14 0.10 -0.55 8.28 8.03 1j4aA1 THR 154 HA 0.01 0.23 0.87 -0.75 4.39 4.74 1j4aA1 THR 154 HB 0.02 0.03 0.15 -0.04 4.32 4.49 1j4aA1 THR 154 HG23 0.02 0.02 -0.23 -0.04 1.22 0.98 1j4aA1 GLY 155 H -0.01 0.10 -0.22 -0.55 8.43 7.75 1j4aA1 GLY 155 HA2 -0.20 0.21 0.56 -0.51 4.01 4.08 1j4aA1 GLY 155 HA3 -0.12 0.01 0.37 -0.51 4.01 3.76 1j4aA1 HIS 156 H -0.27 0.17 0.14 -0.55 8.41 7.91 1j4aA1 HIS 156 HA -0.03 0.17 0.38 -0.75 4.63 4.38 1j4aA1 HIS 156 HB2 -0.04 -0.07 0.16 -0.04 3.26 3.27 1j4aA1 HIS 156 HB3 -0.04 0.03 0.06 -0.04 3.20 3.20 1j4aA1 HIS 156 HD2 -0.05 0.01 0.06 -0.04 6.97 6.94 1j4aA1 HIS 156 HE1 -0.03 0.07 -0.00 -0.04 7.75 7.74 1j4aA1 ILE 157 H 0.05 0.08 -0.06 -0.55 8.25 7.77 1j4aA1 ILE 157 HA -0.01 0.08 0.42 -0.75 4.18 3.92 1j4aA1 ILE 157 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 1j4aA1 ILE 157 HG12 0.02 0.05 0.14 -0.04 1.49 1.66 1j4aA1 ILE 157 HG13 0.03 -0.11 0.08 -0.04 1.21 1.17 1j4aA1 ILE 157 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.70 1j4aA1 ILE 157 HD13 0.05 0.03 0.01 -0.04 0.88 0.92 1j4aA1 GLY 158 H -0.07 0.02 -0.24 -0.55 8.43 7.59 1j4aA1 GLY 158 HA2 -0.38 0.04 0.33 -0.51 4.01 3.50 1j4aA1 GLY 158 HA3 -0.06 0.31 0.23 -0.51 4.01 3.99 1j4aA1 GLN 159 H -0.05 0.47 -0.41 -0.55 8.47 7.93 1j4aA1 GLN 159 HA -0.09 0.06 0.42 -0.75 4.36 4.00 1j4aA1 GLN 159 HB2 -0.02 0.07 0.07 -0.04 2.15 2.23 1j4aA1 GLN 159 HB3 -0.04 -0.02 -0.04 -0.04 2.02 1.88 1j4aA1 GLN 159 HG2 -0.10 -0.04 -0.02 -0.04 2.40 2.20 1j4aA1 GLN 159 HG3 -0.06 0.07 -0.12 -0.04 2.39 2.24 1j4aA1 GLN 159 HE21 -0.06 -0.11 -0.04 -0.04 6.97 6.72 1j4aA1 GLN 159 HE22 -0.08 0.38 -0.04 -0.04 7.69 7.92 1j4aA1 VAL 160 H -0.01 0.40 -0.15 -0.55 8.24 7.93 1j4aA1 VAL 160 HA -0.01 0.08 0.51 -0.75 4.13 3.95 1j4aA1 VAL 160 HB 0.01 0.05 0.05 -0.04 2.12 2.18 1j4aA1 VAL 160 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 1j4aA1 VAL 160 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.92 1j4aA1 PHE 161 H 0.05 0.52 -0.16 -0.55 8.34 8.19 1j4aA1 PHE 161 HA -0.03 0.00 0.35 -0.75 4.62 4.19 1j4aA1 PHE 161 HB2 -0.23 -0.08 0.05 -0.04 3.15 2.85 1j4aA1 PHE 161 HB3 -0.23 0.13 0.10 -0.04 3.06 3.02 1j4aA1 PHE 161 HD2 0.03 0.07 -0.10 -0.04 7.28 7.24 1j4aA1 PHE 161 HE2 0.07 0.04 -0.36 -0.04 7.38 7.08 1j4aA1 PHE 161 HZ 0.05 0.05 -0.18 -0.04 7.32 7.21 1j4aA1 MET 162 H 0.03 0.55 -0.17 -0.55 8.47 8.33 1j4aA1 MET 162 HA -0.10 0.03 0.40 -0.75 4.52 4.09 1j4aA1 MET 162 HB2 -0.15 0.10 0.13 -0.04 2.15 2.18 1j4aA1 MET 162 HB3 -0.26 0.01 -0.02 -0.04 2.03 1.72 1j4aA1 MET 162 HG2 -0.08 0.02 -0.06 -0.04 2.63 2.47 1j4aA1 MET 162 HG3 0.01 0.18 0.03 -0.04 2.56 2.75 1j4aA1 MET 162 HE3 -0.82 0.01 -0.12 -0.04 2.10 1.13 1j4aA1 GLN 163 H -0.06 0.42 -0.25 -0.55 8.47 8.03 1j4aA1 GLN 163 HA -0.04 0.04 0.31 -0.75 4.36 3.92 1j4aA1 GLN 163 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.15 1j4aA1 GLN 163 HB3 -0.03 0.09 0.19 -0.04 2.02 2.23 1j4aA1 GLN 163 HG2 -0.02 0.01 -0.38 -0.04 2.40 1.97 1j4aA1 GLN 163 HG3 -0.02 0.00 -0.02 -0.04 2.39 2.31 1j4aA1 GLN 163 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 1j4aA1 GLN 163 HE22 -0.02 0.02 -0.09 -0.04 7.69 7.56 1j4aA1 ILE 164 H -0.06 0.50 -0.11 -0.55 8.25 8.03 1j4aA1 ILE 164 HA -0.02 0.03 0.41 -0.75 4.18 3.85 1j4aA1 ILE 164 HB -0.10 0.08 0.08 -0.04 1.89 1.91 1j4aA1 ILE 164 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1j4aA1 ILE 164 HG13 -0.01 0.12 0.03 -0.04 1.21 1.31 1j4aA1 ILE 164 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.87 1j4aA1 ILE 164 HD13 0.06 -0.04 -0.20 -0.04 0.88 0.66 1j4aA1 MET 165 H -0.24 0.59 -0.13 -0.55 8.47 8.14 1j4aA1 MET 165 HA 0.01 -0.00 0.39 -0.75 4.52 4.16 1j4aA1 MET 165 HB2 -0.22 0.11 0.05 -0.04 2.15 2.05 1j4aA1 MET 165 HB3 -0.14 0.00 -0.08 -0.04 2.03 1.77 1j4aA1 MET 165 HG2 -0.98 0.05 0.01 -0.04 2.63 1.67 1j4aA1 MET 165 HG3 -0.69 -0.04 -0.11 -0.04 2.56 1.67 1j4aA1 MET 165 HE3 -0.33 -0.00 -0.08 -0.04 2.10 1.64 1j4aA1 GLU 166 H -0.03 0.55 -0.17 -0.55 8.60 8.40 1j4aA1 GLU 166 HA 0.03 0.20 0.51 -0.75 4.29 4.28 1j4aA1 GLU 166 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1j4aA1 GLU 166 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1j4aA1 GLU 166 HG2 0.07 0.11 0.09 -0.04 2.34 2.57 1j4aA1 GLU 166 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1j4aA1 GLY 167 H 0.00 0.41 -0.30 -0.55 8.43 8.00 1j4aA1 GLY 167 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 1j4aA1 GLY 167 HA3 -0.08 -0.01 0.29 -0.51 4.01 3.71 1j4aA1 PHE 168 H 0.18 0.29 -0.38 -0.55 8.34 7.88 1j4aA1 PHE 168 HA -0.03 0.05 0.62 -0.75 4.62 4.51 1j4aA1 PHE 168 HB2 -0.06 0.19 0.08 -0.04 3.15 3.32 1j4aA1 PHE 168 HB3 -0.03 -0.14 -0.06 -0.04 3.06 2.78 1j4aA1 PHE 168 HD2 -0.05 0.08 0.01 -0.04 7.28 7.27 1j4aA1 PHE 168 HE2 -0.03 -0.04 -0.04 -0.04 7.38 7.22 1j4aA1 PHE 168 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.19 1j4aA1 GLY 169 H 0.08 0.30 -0.41 -0.55 8.43 7.85 1j4aA1 GLY 169 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 1j4aA1 GLY 169 HA3 0.04 0.05 0.63 -0.51 4.01 4.22 1j4aA1 ALA 170 H 0.06 0.22 -0.05 -0.55 8.40 8.09 1j4aA1 ALA 170 HA 0.01 0.22 0.56 -0.75 4.34 4.38 1j4aA1 ALA 170 HB3 -0.01 -0.00 -0.10 -0.04 1.41 1.25 1j4aA1 LYS 171 H 0.01 0.42 0.23 -0.55 8.42 8.53 1j4aA1 LYS 171 HA 0.03 0.08 0.66 -0.75 4.32 4.33 1j4aA1 LYS 171 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 1j4aA1 LYS 171 HB3 0.02 0.00 0.18 -0.04 1.79 1.95 1j4aA1 LYS 171 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 1j4aA1 LYS 171 HG3 0.04 0.00 -0.38 -0.04 1.46 1.07 1j4aA1 LYS 171 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1j4aA1 LYS 171 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1j4aA1 LYS 171 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1j4aA1 LYS 171 HE3 0.00 0.06 -0.06 -0.04 2.99 2.94 1j4aA1 VAL 172 H 0.09 0.19 0.17 -0.55 8.24 8.15 1j4aA1 VAL 172 HA 0.07 0.28 0.95 -0.75 4.13 4.67 1j4aA1 VAL 172 HB 0.18 -0.02 0.12 -0.04 2.12 2.36 1j4aA1 VAL 172 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.78 1j4aA1 VAL 172 HG23 0.00 0.06 -0.20 -0.04 0.95 0.77 1j4aA1 ILE 173 H 0.09 0.70 0.40 -0.55 8.25 8.89 1j4aA1 ILE 173 HA 0.14 0.31 0.94 -0.75 4.18 4.81 1j4aA1 ILE 173 HB 0.09 -0.02 0.07 -0.04 1.89 1.99 1j4aA1 ILE 173 HG12 0.08 0.08 -0.19 -0.04 1.49 1.42 1j4aA1 ILE 173 HG13 0.09 -0.14 -0.32 -0.04 1.21 0.80 1j4aA1 ILE 173 HG23 0.06 0.02 -0.23 -0.04 0.93 0.74 1j4aA1 ILE 173 HD13 0.06 0.01 -0.14 -0.04 0.88 0.76 1j4aA1 THR 174 H 0.10 0.65 0.39 -0.55 8.28 8.87 1j4aA1 THR 174 HA 0.12 0.14 1.00 -0.75 4.39 4.90 1j4aA1 THR 174 HB 0.02 -0.12 -0.11 -0.04 4.32 4.07 1j4aA1 THR 174 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.15 1j4aA1 TYR 175 H 0.23 0.60 0.35 -0.55 8.29 8.92 1j4aA1 TYR 175 HA 0.23 0.21 0.52 -0.75 4.56 4.77 1j4aA1 TYR 175 HB2 0.02 0.07 -0.11 -0.04 3.06 3.01 1j4aA1 TYR 175 HB3 0.02 -0.05 0.01 -0.04 2.98 2.92 1j4aA1 TYR 175 HD2 0.01 0.06 -0.27 -0.04 7.15 6.91 1j4aA1 TYR 175 HE2 -0.03 0.08 -0.19 -0.04 6.85 6.68 1j4aA1 ASP 176 H -0.82 0.47 0.02 -0.55 8.40 7.52 1j4aA1 ASP 176 HA -0.15 0.05 0.65 -0.75 4.63 4.42 1j4aA1 ASP 176 HB2 0.09 -0.05 -0.18 -0.04 2.71 2.52 1j4aA1 ASP 176 HB3 -0.16 0.28 0.00 -0.04 2.70 2.78 1j4aA1 ILE 177 H -0.11 0.13 0.10 -0.55 8.25 7.81 1j4aA1 ILE 177 HA -0.24 0.16 0.54 -0.75 4.18 3.87 1j4aA1 ILE 177 HB -0.02 0.05 -0.07 -0.04 1.89 1.81 1j4aA1 ILE 177 HG12 0.07 0.05 0.02 -0.04 1.49 1.59 1j4aA1 ILE 177 HG13 0.05 -0.10 0.12 -0.04 1.21 1.25 1j4aA1 ILE 177 HG23 0.08 0.02 0.06 -0.04 0.93 1.04 1j4aA1 ILE 177 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.87 1j4aA1 PHE 178 H 0.02 -0.03 -0.21 -0.55 8.34 7.57 1j4aA1 PHE 178 HA -0.13 0.24 0.85 -0.75 4.62 4.83 1j4aA1 PHE 178 HB2 -0.07 -0.06 0.05 -0.04 3.15 3.03 1j4aA1 PHE 178 HB3 -0.08 -0.05 0.05 -0.04 3.06 2.94 1j4aA1 PHE 178 HD2 -0.05 -0.04 -0.18 -0.04 7.28 6.97 1j4aA1 PHE 178 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1j4aA1 PHE 178 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 1j4aA1 ARG 179 H -0.26 0.23 0.01 -0.55 8.46 7.89 1j4aA1 ARG 179 HA -0.41 0.10 0.65 -0.75 4.34 3.91 1j4aA1 ARG 179 HB2 -0.21 0.01 0.08 -0.04 1.90 1.74 1j4aA1 ARG 179 HB3 -0.21 0.03 -0.24 -0.04 1.80 1.33 1j4aA1 ARG 179 HG2 -0.86 0.03 -0.22 -0.04 1.67 0.57 1j4aA1 ARG 179 HG3 -0.37 0.05 -0.11 -0.04 1.67 1.20 1j4aA1 ARG 179 HD2 -0.19 0.01 -0.07 -0.04 3.22 2.94 1j4aA1 ARG 179 HD3 -0.46 -0.04 -0.11 -0.04 3.22 2.56 1j4aA1 ASN 180 H 0.20 0.17 0.14 -0.55 8.53 8.50 1j4aA1 ASN 180 HA 0.13 0.13 0.25 -0.75 4.76 4.51 1j4aA1 ASN 180 HB2 0.12 0.10 0.14 -0.04 2.88 3.21 1j4aA1 ASN 180 HB3 0.23 -0.06 0.19 -0.04 2.79 3.11 1j4aA1 ASN 180 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1j4aA1 ASN 180 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 1j4aA1 PRO 181 HA 0.08 0.12 0.42 -0.51 4.44 4.55 1j4aA1 PRO 181 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 1j4aA1 PRO 181 HB3 0.04 0.08 0.12 -0.04 2.02 2.22 1j4aA1 PRO 181 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 1j4aA1 PRO 181 HG3 0.05 0.11 0.13 -0.04 2.03 2.28 1j4aA1 PRO 181 HD2 0.08 0.04 0.21 -0.04 3.68 3.97 1j4aA1 PRO 181 HD3 0.11 0.24 0.19 -0.04 3.65 4.15 1j4aA1 GLU 182 H 0.07 0.11 -0.11 -0.55 8.60 8.13 1j4aA1 GLU 182 HA 0.06 0.15 0.55 -0.75 4.29 4.29 1j4aA1 GLU 182 HB2 0.05 0.00 0.08 -0.04 2.09 2.18 1j4aA1 GLU 182 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 1j4aA1 GLU 182 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 1j4aA1 GLU 182 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 1j4aA1 LEU 183 H 0.11 0.07 -0.22 -0.55 8.37 7.78 1j4aA1 LEU 183 HA 0.17 0.13 0.43 -0.75 4.35 4.33 1j4aA1 LEU 183 HB2 0.10 0.06 0.08 -0.04 1.64 1.84 1j4aA1 LEU 183 HB3 -0.27 0.00 -0.03 -0.04 1.64 1.29 1j4aA1 LEU 183 HG 0.01 -0.08 0.01 -0.04 1.64 1.54 1j4aA1 LEU 183 HD13 -0.10 -0.00 -0.00 -0.04 0.93 0.79 1j4aA1 LEU 183 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.66 1j4aA1 GLU 184 H 0.23 0.48 -0.22 -0.55 8.60 8.56 1j4aA1 GLU 184 HA 0.30 -0.05 0.37 -0.75 4.29 4.16 1j4aA1 GLU 184 HB2 0.25 0.03 -0.05 -0.04 2.09 2.28 1j4aA1 GLU 184 HB3 0.12 0.10 0.13 -0.04 1.99 2.30 1j4aA1 GLU 184 HG2 0.10 0.04 -0.05 -0.04 2.34 2.38 1j4aA1 GLU 184 HG3 0.16 -0.03 -0.01 -0.04 2.34 2.42 1j4aA1 LYS 185 H 0.08 0.43 -0.18 -0.55 8.42 8.20 1j4aA1 LYS 185 HA 0.03 0.01 0.24 -0.75 4.32 3.85 1j4aA1 LYS 185 HB2 0.05 0.09 0.21 -0.04 1.87 2.18 1j4aA1 LYS 185 HB3 0.02 -0.00 -0.09 -0.04 1.79 1.68 1j4aA1 LYS 185 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 1j4aA1 LYS 185 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1j4aA1 LYS 185 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 1j4aA1 LYS 185 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.60 1j4aA1 LYS 185 HE2 0.04 -0.09 0.05 -0.04 2.99 2.95 1j4aA1 LYS 185 HE3 0.05 0.58 0.16 -0.04 2.99 3.73 1j4aA1 LYS 186 H 0.04 0.30 -0.30 -0.55 8.42 7.91 1j4aA1 LYS 186 HA -0.07 0.08 0.65 -0.75 4.32 4.22 1j4aA1 LYS 186 HB2 0.07 0.00 0.10 -0.04 1.87 2.00 1j4aA1 LYS 186 HB3 -0.28 -0.01 0.09 -0.04 1.79 1.55 1j4aA1 LYS 186 HG2 -0.00 0.00 0.04 -0.04 1.46 1.45 1j4aA1 LYS 186 HG3 0.04 0.05 0.04 -0.04 1.46 1.54 1j4aA1 LYS 186 HD2 0.23 -0.06 -0.06 -0.04 1.69 1.76 1j4aA1 LYS 186 HD3 0.20 0.01 -0.01 -0.04 1.68 1.84 1j4aA1 LYS 186 HE2 0.06 0.00 -0.02 -0.04 2.99 2.99 1j4aA1 LYS 186 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 1j4aA1 GLY 187 H -0.01 0.42 -0.39 -0.55 8.43 7.91 1j4aA1 GLY 187 HA2 -0.01 0.03 0.28 -0.51 4.01 3.81 1j4aA1 GLY 187 HA3 -0.09 0.07 0.37 -0.51 4.01 3.85 1j4aA1 TYR 188 H -0.00 0.36 -0.00 -0.55 8.29 8.10 1j4aA1 TYR 188 HA -0.07 0.24 0.36 -0.75 4.56 4.34 1j4aA1 TYR 188 HB2 -0.38 -0.05 -0.03 -0.04 3.06 2.56 1j4aA1 TYR 188 HB3 -0.28 -0.12 -0.12 -0.04 2.98 2.42 1j4aA1 TYR 188 HD2 -0.09 0.10 -0.01 -0.04 7.15 7.11 1j4aA1 TYR 188 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1j4aA1 TYR 189 H 0.09 0.07 -0.18 -0.55 8.29 7.71 1j4aA1 TYR 189 HA 0.10 0.20 0.72 -0.75 4.56 4.82 1j4aA1 TYR 189 HB2 0.04 -0.01 0.01 -0.04 3.06 3.06 1j4aA1 TYR 189 HB3 0.03 0.15 -0.07 -0.04 2.98 3.05 1j4aA1 TYR 189 HD2 0.01 0.06 -0.26 -0.04 7.15 6.93 1j4aA1 TYR 189 HE2 -0.01 0.02 -0.17 -0.04 6.85 6.65 1j4aA1 VAL 190 H 0.25 0.44 0.34 -0.55 8.24 8.72 1j4aA1 VAL 190 HA 0.11 0.22 0.62 -0.75 4.13 4.32 1j4aA1 VAL 190 HB 0.07 -0.19 0.10 -0.04 2.12 2.06 1j4aA1 VAL 190 HG13 0.07 0.05 -0.08 -0.04 0.97 0.97 1j4aA1 VAL 190 HG23 0.15 0.02 -0.08 -0.04 0.95 0.99 1j4aA1 ASP 191 H 0.07 0.15 0.13 -0.55 8.40 8.20 1j4aA1 ASP 191 HA 0.08 0.16 0.47 -0.75 4.63 4.59 1j4aA1 ASP 191 HB2 0.03 -0.04 0.07 -0.04 2.71 2.72 1j4aA1 ASP 191 HB3 0.03 0.00 0.06 -0.04 2.70 2.76 1j4aA1 SER 192 H 0.02 0.17 -0.10 -0.55 8.46 8.01 1j4aA1 SER 192 HA -0.07 0.20 0.50 -0.75 4.49 4.38 1j4aA1 SER 192 HB2 -0.15 -0.07 0.08 -0.04 3.95 3.77 1j4aA1 SER 192 HB3 -0.04 0.23 -0.15 -0.04 3.93 3.93 1j4aA1 LEU 193 H -0.74 0.23 0.10 -0.55 8.37 7.41 1j4aA1 LEU 193 HA -0.71 0.09 0.36 -0.75 4.35 3.34 1j4aA1 LEU 193 HB2 -0.81 0.01 0.11 -0.04 1.64 0.90 1j4aA1 LEU 193 HB3 -0.42 0.04 0.09 -0.04 1.64 1.30 1j4aA1 LEU 193 HG -0.74 0.06 -0.07 -0.04 1.64 0.85 1j4aA1 LEU 193 HD13 -0.30 -0.01 -0.02 -0.04 0.93 0.55 1j4aA1 LEU 193 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 1j4aA1 ASP 194 H -0.25 0.11 -0.10 -0.55 8.40 7.62 1j4aA1 ASP 194 HA -0.03 0.12 0.33 -0.75 4.63 4.30 1j4aA1 ASP 194 HB2 -0.06 -0.06 0.03 -0.04 2.71 2.58 1j4aA1 ASP 194 HB3 0.00 0.12 -0.02 -0.04 2.70 2.76 1j4aA1 ASP 195 H -0.13 0.03 -0.56 -0.55 8.40 7.19 1j4aA1 ASP 195 HA -0.01 0.14 0.38 -0.75 4.63 4.39 1j4aA1 ASP 195 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 1j4aA1 ASP 195 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 1j4aA1 LEU 196 H -0.18 0.28 -0.21 -0.55 8.37 7.71 1j4aA1 LEU 196 HA 0.02 0.07 0.46 -0.75 4.35 4.15 1j4aA1 LEU 196 HB2 -0.05 0.00 0.01 -0.04 1.64 1.56 1j4aA1 LEU 196 HB3 -0.29 0.00 0.14 -0.04 1.64 1.44 1j4aA1 LEU 196 HG 0.05 0.00 -0.19 -0.04 1.64 1.46 1j4aA1 LEU 196 HD13 0.09 -0.01 -0.21 -0.04 0.93 0.76 1j4aA1 LEU 196 HD23 0.05 -0.03 -0.23 -0.04 0.89 0.64 1j4aA1 TYR 197 H -0.22 0.42 -0.09 -0.55 8.29 7.85 1j4aA1 TYR 197 HA 0.01 -0.00 0.28 -0.75 4.56 4.09 1j4aA1 TYR 197 HB2 -0.02 0.08 0.06 -0.04 3.06 3.15 1j4aA1 TYR 197 HB3 -0.01 0.11 -0.24 -0.04 2.98 2.80 1j4aA1 TYR 197 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 1j4aA1 TYR 197 HE2 -0.02 -0.05 -0.09 -0.04 6.85 6.66 1j4aA1 LYS 198 H 0.08 0.27 -0.33 -0.55 8.42 7.88 1j4aA1 LYS 198 HA 0.06 0.20 0.40 -0.75 4.32 4.22 1j4aA1 LYS 198 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 1j4aA1 LYS 198 HB3 0.03 0.03 0.08 -0.04 1.79 1.88 1j4aA1 LYS 198 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.24 1j4aA1 LYS 198 HG3 0.03 0.05 0.08 -0.04 1.46 1.57 1j4aA1 LYS 198 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 1j4aA1 LYS 198 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 1j4aA1 LYS 198 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1j4aA1 LYS 198 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1j4aA1 GLN 199 H 0.05 0.24 -0.31 -0.55 8.47 7.91 1j4aA1 GLN 199 HA 0.03 0.12 0.71 -0.75 4.36 4.47 1j4aA1 GLN 199 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 1j4aA1 GLN 199 HB3 0.04 -0.06 0.04 -0.04 2.02 1.99 1j4aA1 GLN 199 HG2 0.03 -0.00 -0.04 -0.04 2.40 2.34 1j4aA1 GLN 199 HG3 0.03 0.11 0.01 -0.04 2.39 2.49 1j4aA1 GLN 199 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 1j4aA1 GLN 199 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.64 1j4aA1 ALA 200 H 0.08 0.41 -0.03 -0.55 8.40 8.31 1j4aA1 ALA 200 HA 0.05 0.08 0.38 -0.75 4.34 4.10 1j4aA1 ALA 200 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 1j4aA1 ASP 201 H 0.03 0.47 0.44 -0.55 8.40 8.79 1j4aA1 ASP 201 HA 0.01 0.17 0.63 -0.75 4.63 4.69 1j4aA1 ASP 201 HB2 -0.01 -0.03 0.19 -0.04 2.71 2.82 1j4aA1 ASP 201 HB3 -0.04 0.05 0.09 -0.04 2.70 2.75 1j4aA1 VAL 202 H 0.05 0.33 0.27 -0.55 8.24 8.34 1j4aA1 VAL 202 HA 0.06 0.25 1.01 -0.75 4.13 4.70 1j4aA1 VAL 202 HB 0.07 -0.08 0.13 -0.04 2.12 2.21 1j4aA1 VAL 202 HG13 0.14 -0.03 -0.22 -0.04 0.97 0.82 1j4aA1 VAL 202 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1j4aA1 ILE 203 H 0.08 0.86 0.37 -0.55 8.25 9.02 1j4aA1 ILE 203 HA 0.12 0.31 1.08 -0.75 4.18 4.94 1j4aA1 ILE 203 HB 0.09 -0.02 0.11 -0.04 1.89 2.02 1j4aA1 ILE 203 HG12 0.16 -0.02 -0.16 -0.04 1.49 1.43 1j4aA1 ILE 203 HG13 0.11 -0.00 -0.56 -0.04 1.21 0.71 1j4aA1 ILE 203 HG23 0.14 -0.04 -0.20 -0.04 0.93 0.79 1j4aA1 ILE 203 HD13 0.17 0.01 -0.12 -0.04 0.88 0.90 1j4aA1 SER 204 H 0.07 0.59 0.32 -0.55 8.46 8.90 1j4aA1 SER 204 HA -0.11 0.26 1.11 -0.75 4.49 4.99 1j4aA1 SER 204 HB2 -0.19 0.06 -0.09 -0.04 3.95 3.69 1j4aA1 SER 204 HB3 -0.48 -0.01 0.08 -0.04 3.93 3.48 1j4aA1 LEU 205 H -0.22 0.52 0.35 -0.55 8.37 8.47 1j4aA1 LEU 205 HA -0.08 0.16 1.00 -0.75 4.35 4.67 1j4aA1 LEU 205 HB2 -0.10 -0.17 0.27 -0.04 1.64 1.60 1j4aA1 LEU 205 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.64 1j4aA1 LEU 205 HG -0.01 0.21 0.08 -0.04 1.64 1.88 1j4aA1 LEU 205 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1j4aA1 LEU 205 HD23 0.06 0.02 -0.12 -0.04 0.89 0.80 1j4aA1 HIS 206 H -0.00 0.83 0.31 -0.55 8.41 9.00 1j4aA1 HIS 206 HA -0.01 0.05 0.70 -0.75 4.63 4.62 1j4aA1 HIS 206 HB2 -0.02 0.24 0.05 -0.04 3.26 3.49 1j4aA1 HIS 206 HB3 -0.01 -0.24 0.11 -0.04 3.20 3.01 1j4aA1 HIS 206 HD2 -0.23 0.15 -0.28 -0.04 6.97 6.56 1j4aA1 HIS 206 HE1 -0.15 -0.00 -0.17 -0.04 7.75 7.39 1j4aA1 VAL 207 H 0.02 0.17 0.06 -0.55 8.24 7.94 1j4aA1 VAL 207 HA 0.05 0.13 0.92 -0.75 4.13 4.48 1j4aA1 VAL 207 HB 0.05 0.07 0.11 -0.04 2.12 2.31 1j4aA1 VAL 207 HG13 0.08 0.03 -0.18 -0.04 0.97 0.86 1j4aA1 VAL 207 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.90 1j4aA1 PRO 208 HA 0.03 0.09 0.52 -0.51 4.44 4.57 1j4aA1 PRO 208 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1j4aA1 PRO 208 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1j4aA1 PRO 208 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1j4aA1 PRO 208 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1j4aA1 PRO 208 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 1j4aA1 PRO 208 HD3 0.02 0.14 0.19 -0.04 3.65 3.97 1j4aA1 ASP 209 H 0.03 0.13 0.04 -0.55 8.40 8.05 1j4aA1 ASP 209 HA 0.03 0.22 0.64 -0.75 4.63 4.78 1j4aA1 ASP 209 HB2 0.02 0.06 -0.05 -0.04 2.71 2.70 1j4aA1 ASP 209 HB3 0.04 -0.06 -0.06 -0.04 2.70 2.58 1j4aA1 VAL 210 H 0.03 0.32 -0.45 -0.55 8.24 7.59 1j4aA1 VAL 210 HA 0.01 0.15 0.47 -0.75 4.13 4.01 1j4aA1 VAL 210 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1j4aA1 VAL 210 HG13 0.02 0.00 -0.05 -0.04 0.97 0.89 1j4aA1 VAL 210 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1j4aA1 PRO 211 HA -0.01 0.09 0.40 -0.51 4.44 4.40 1j4aA1 PRO 211 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 1j4aA1 PRO 211 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1j4aA1 PRO 211 HG2 -0.00 0.07 0.10 -0.04 2.03 2.16 1j4aA1 PRO 211 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1j4aA1 PRO 211 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1j4aA1 PRO 211 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 1j4aA1 ALA 212 H 0.02 0.05 -0.31 -0.55 8.40 7.62 1j4aA1 ALA 212 HA 0.02 0.12 0.21 -0.75 4.34 3.94 1j4aA1 ALA 212 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1j4aA1 ASN 213 H 0.03 0.59 -0.43 -0.55 8.53 8.17 1j4aA1 ASN 213 HA 0.06 0.15 0.72 -0.75 4.76 4.93 1j4aA1 ASN 213 HB2 0.04 0.03 0.06 -0.04 2.88 2.98 1j4aA1 ASN 213 HB3 0.05 -0.08 0.07 -0.04 2.79 2.79 1j4aA1 ASN 213 HD21 0.06 -0.10 -0.00 -0.04 7.03 6.95 1j4aA1 ASN 213 HD22 0.05 0.41 0.07 -0.04 7.74 8.22 1j4aA1 VAL 214 H 0.02 0.39 -0.27 -0.55 8.24 7.83 1j4aA1 VAL 214 HA 0.06 -0.02 0.34 -0.75 4.13 3.75 1j4aA1 VAL 214 HB -0.04 0.12 0.12 -0.04 2.12 2.28 1j4aA1 VAL 214 HG13 -0.19 -0.02 -0.06 -0.04 0.97 0.66 1j4aA1 VAL 214 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 1j4aA1 HIS 215 H 0.23 0.59 0.28 -0.55 8.41 8.97 1j4aA1 HIS 215 HA -0.00 -0.07 0.04 -0.75 4.63 3.84 1j4aA1 HIS 215 HB2 -0.00 0.15 -0.40 -0.04 3.26 2.97 1j4aA1 HIS 215 HB3 -0.01 -0.08 0.11 -0.04 3.20 3.17 1j4aA1 HIS 215 HD2 -0.01 0.39 -0.03 -0.04 6.97 7.28 1j4aA1 HIS 215 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 1j4aA1 MET 216 H 0.09 0.37 -0.25 -0.55 8.47 8.13 1j4aA1 MET 216 HA 0.07 0.07 0.35 -0.75 4.52 4.25 1j4aA1 MET 216 HB2 0.10 -0.09 0.06 -0.04 2.15 2.19 1j4aA1 MET 216 HB3 0.07 0.04 0.05 -0.04 2.03 2.15 1j4aA1 MET 216 HG2 0.07 0.18 0.19 -0.04 2.63 3.03 1j4aA1 MET 216 HG3 0.08 -0.05 -0.12 -0.04 2.56 2.44 1j4aA1 MET 216 HE3 0.13 -0.01 -0.04 -0.04 2.10 2.13 1j4aA1 ILE 217 H 0.02 0.44 -0.07 -0.55 8.25 8.10 1j4aA1 ILE 217 HA -0.08 0.13 0.79 -0.75 4.18 4.27 1j4aA1 ILE 217 HB -0.06 -0.14 0.22 -0.04 1.89 1.87 1j4aA1 ILE 217 HG12 0.03 0.05 -0.04 -0.04 1.49 1.48 1j4aA1 ILE 217 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.09 1j4aA1 ILE 217 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 1j4aA1 ILE 217 HD13 0.01 0.03 -0.17 -0.04 0.88 0.72 1j4aA1 ASN 218 H -0.09 0.18 0.13 -0.55 8.53 8.20 1j4aA1 ASN 218 HA -0.09 0.09 0.66 -0.75 4.76 4.66 1j4aA1 ASN 218 HB2 -0.02 -0.13 0.19 -0.04 2.88 2.88 1j4aA1 ASN 218 HB3 -0.01 0.31 -0.14 -0.04 2.79 2.91 1j4aA1 ASN 218 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 1j4aA1 ASN 218 HD22 0.04 0.57 0.03 -0.04 7.74 8.34 1j4aA1 ASP 219 H -0.04 0.18 0.15 -0.55 8.40 8.15 1j4aA1 ASP 219 HA -0.06 0.13 0.34 -0.75 4.63 4.29 1j4aA1 ASP 219 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.75 1j4aA1 ASP 219 HB3 -0.03 0.11 -0.03 -0.04 2.70 2.71 1j4aA1 GLU 220 H -0.03 0.05 -0.16 -0.55 8.60 7.91 1j4aA1 GLU 220 HA -0.03 0.17 0.55 -0.75 4.29 4.23 1j4aA1 GLU 220 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.07 1j4aA1 GLU 220 HB3 -0.00 0.07 0.01 -0.04 1.99 2.02 1j4aA1 GLU 220 HG2 -0.00 0.07 0.01 -0.04 2.34 2.37 1j4aA1 GLU 220 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 1j4aA1 SER 221 H -0.07 0.02 -0.13 -0.55 8.46 7.73 1j4aA1 SER 221 HA -0.16 0.13 0.61 -0.75 4.49 4.32 1j4aA1 SER 221 HB2 -0.73 0.02 0.07 -0.04 3.95 3.26 1j4aA1 SER 221 HB3 -0.06 0.03 0.12 -0.04 3.93 3.98 1j4aA1 ILE 222 H -0.14 0.49 -0.12 -0.55 8.25 7.93 1j4aA1 ILE 222 HA -0.18 0.05 0.26 -0.75 4.18 3.56 1j4aA1 ILE 222 HB -0.10 0.04 0.05 -0.04 1.89 1.84 1j4aA1 ILE 222 HG12 -0.13 0.04 -0.09 -0.04 1.49 1.27 1j4aA1 ILE 222 HG13 -0.16 -0.14 -0.07 -0.04 1.21 0.81 1j4aA1 ILE 222 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.69 1j4aA1 ILE 222 HD13 -0.13 -0.02 -0.34 -0.04 0.88 0.35 1j4aA1 ALA 223 H -0.08 0.28 -0.30 -0.55 8.40 7.76 1j4aA1 ALA 223 HA -0.04 0.07 0.36 -0.75 4.34 3.98 1j4aA1 ALA 223 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.46 1j4aA1 LYS 224 H -0.08 0.19 -0.38 -0.55 8.42 7.60 1j4aA1 LYS 224 HA 0.01 0.05 0.44 -0.75 4.32 4.06 1j4aA1 LYS 224 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 1j4aA1 LYS 224 HB3 0.11 -0.08 -0.05 -0.04 1.79 1.73 1j4aA1 LYS 224 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 1j4aA1 LYS 224 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 1j4aA1 LYS 224 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.66 1j4aA1 LYS 224 HD3 0.12 -0.11 -0.00 -0.04 1.68 1.65 1j4aA1 LYS 224 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1j4aA1 LYS 224 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 1j4aA1 MET 225 H -0.10 0.19 -0.32 -0.55 8.47 7.69 1j4aA1 MET 225 HA 0.04 0.16 0.58 -0.75 4.52 4.55 1j4aA1 MET 225 HB2 -0.07 0.15 0.06 -0.04 2.15 2.25 1j4aA1 MET 225 HB3 -0.02 0.03 0.08 -0.04 2.03 2.08 1j4aA1 MET 225 HG2 -0.11 -0.06 0.01 -0.04 2.63 2.43 1j4aA1 MET 225 HG3 -0.36 0.16 -0.03 -0.04 2.56 2.28 1j4aA1 MET 225 HE3 -0.38 -0.06 -0.17 -0.04 2.10 1.46 1j4aA1 LYS 226 H 0.03 0.19 0.18 -0.55 8.42 8.26 1j4aA1 LYS 226 HA 0.02 0.01 0.54 -0.75 4.32 4.13 1j4aA1 LYS 226 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 1j4aA1 LYS 226 HB3 0.01 0.04 0.01 -0.04 1.79 1.82 1j4aA1 LYS 226 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 1j4aA1 LYS 226 HG3 0.04 0.09 -0.16 -0.04 1.46 1.39 1j4aA1 LYS 226 HD2 0.03 0.05 -0.31 -0.04 1.69 1.41 1j4aA1 LYS 226 HD3 0.02 -0.07 -0.49 -0.04 1.68 1.11 1j4aA1 LYS 226 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 1j4aA1 LYS 226 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1j4aA1 GLN 227 H 0.01 0.05 0.18 -0.55 8.47 8.17 1j4aA1 GLN 227 HA 0.02 0.11 0.63 -0.75 4.36 4.36 1j4aA1 GLN 227 HB2 0.02 -0.01 0.17 -0.04 2.15 2.29 1j4aA1 GLN 227 HB3 0.02 -0.05 0.16 -0.04 2.02 2.10 1j4aA1 GLN 227 HG2 0.03 -0.06 0.02 -0.04 2.40 2.34 1j4aA1 GLN 227 HG3 0.04 0.04 -0.16 -0.04 2.39 2.28 1j4aA1 GLN 227 HE21 0.04 0.24 0.05 -0.04 6.97 7.26 1j4aA1 GLN 227 HE22 0.07 -0.05 0.07 -0.04 7.69 7.74 1j4aA1 ASP 228 H 0.06 0.42 0.31 -0.55 8.40 8.65 1j4aA1 ASP 228 HA 0.18 0.02 0.29 -0.75 4.63 4.38 1j4aA1 ASP 228 HB2 -0.02 0.15 0.02 -0.04 2.71 2.82 1j4aA1 ASP 228 HB3 -0.11 -0.05 0.22 -0.04 2.70 2.72 1j4aA1 VAL 229 H 0.04 0.35 -0.05 -0.55 8.24 8.04 1j4aA1 VAL 229 HA 0.02 0.24 0.47 -0.75 4.13 4.11 1j4aA1 VAL 229 HB 0.02 0.22 0.10 -0.04 2.12 2.42 1j4aA1 VAL 229 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.84 1j4aA1 VAL 229 HG23 0.04 -0.04 -0.20 -0.04 0.95 0.71 1j4aA1 VAL 230 H 0.04 0.75 0.45 -0.55 8.24 8.93 1j4aA1 VAL 230 HA 0.13 0.18 1.00 -0.75 4.13 4.69 1j4aA1 VAL 230 HB 0.05 -0.02 0.30 -0.04 2.12 2.41 1j4aA1 VAL 230 HG13 0.10 -0.03 -0.18 -0.04 0.97 0.82 1j4aA1 VAL 230 HG23 0.09 0.05 -0.05 -0.04 0.95 0.99 1j4aA1 ILE 231 H 0.13 0.55 0.28 -0.55 8.25 8.67 1j4aA1 ILE 231 HA 0.09 0.23 1.09 -0.75 4.18 4.84 1j4aA1 ILE 231 HB 0.12 -0.01 0.13 -0.04 1.89 2.09 1j4aA1 ILE 231 HG12 0.01 0.02 -0.12 -0.04 1.49 1.37 1j4aA1 ILE 231 HG13 0.03 0.07 -0.24 -0.04 1.21 1.02 1j4aA1 ILE 231 HG23 0.10 -0.04 -0.17 -0.04 0.93 0.78 1j4aA1 ILE 231 HD13 -0.11 -0.02 -0.09 -0.04 0.88 0.62 1j4aA1 VAL 232 H 0.07 0.84 0.46 -0.55 8.24 9.06 1j4aA1 VAL 232 HA 0.03 0.24 1.16 -0.75 4.13 4.81 1j4aA1 VAL 232 HB -0.05 -0.07 0.19 -0.04 2.12 2.15 1j4aA1 VAL 232 HG13 -0.05 -0.03 -0.05 -0.04 0.97 0.79 1j4aA1 VAL 232 HG23 0.06 0.04 -0.23 -0.04 0.95 0.78 1j4aA1 ASN 233 H -0.04 0.80 0.35 -0.55 8.53 9.10 1j4aA1 ASN 233 HA -0.06 0.06 0.90 -0.75 4.76 4.90 1j4aA1 ASN 233 HB2 0.13 0.10 -0.04 -0.04 2.88 3.03 1j4aA1 ASN 233 HB3 0.13 0.05 0.20 -0.04 2.79 3.13 1j4aA1 ASN 233 HD21 0.08 0.31 -0.02 -0.04 7.03 7.37 1j4aA1 ASN 233 HD22 0.14 0.05 -0.02 -0.04 7.74 7.87 1j4aA1 VAL 234 H -0.11 0.32 0.11 -0.55 8.24 8.01 1j4aA1 VAL 234 HA 0.09 0.06 0.89 -0.75 4.13 4.42 1j4aA1 VAL 234 HB 0.18 -0.05 0.18 -0.04 2.12 2.39 1j4aA1 VAL 234 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 1j4aA1 VAL 234 HG23 0.10 0.05 -0.08 -0.04 0.95 0.98 1j4aA1 SER 235 H -0.01 0.03 -0.08 -0.55 8.46 7.85 1j4aA1 SER 235 HA 0.06 0.18 0.64 -0.75 4.49 4.62 1j4aA1 SER 235 HB2 -0.07 0.15 0.06 -0.04 3.95 4.05 1j4aA1 SER 235 HB3 -0.03 -0.06 0.11 -0.04 3.93 3.90 1j4aA1 ARG 236 H 0.04 0.23 0.08 -0.55 8.46 8.25 1j4aA1 ARG 236 HA 0.06 0.19 0.77 -0.75 4.34 4.61 1j4aA1 ARG 236 HB2 0.04 0.01 0.01 -0.04 1.90 1.91 1j4aA1 ARG 236 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 1j4aA1 ARG 236 HG2 0.04 0.05 -0.55 -0.04 1.67 1.17 1j4aA1 ARG 236 HG3 0.03 -0.23 0.00 -0.04 1.67 1.43 1j4aA1 ARG 236 HD2 0.03 -0.04 0.05 -0.04 3.22 3.22 1j4aA1 ARG 236 HD3 0.05 0.05 0.17 -0.04 3.22 3.44 1j4aA1 GLY 237 H 0.06 0.18 0.03 -0.55 8.43 8.15 1j4aA1 GLY 237 HA2 0.09 0.08 0.08 -0.51 4.01 3.75 1j4aA1 GLY 237 HA3 0.02 0.03 0.03 -0.51 4.01 3.58 1j4aA1 PRO 238 HA 0.10 0.12 0.39 -0.51 4.44 4.55 1j4aA1 PRO 238 HB2 0.03 0.08 0.01 -0.04 2.28 2.35 1j4aA1 PRO 238 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1j4aA1 PRO 238 HG2 0.00 0.10 0.06 -0.04 2.03 2.16 1j4aA1 PRO 238 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1j4aA1 PRO 238 HD2 0.03 0.08 -0.04 -0.04 3.68 3.71 1j4aA1 PRO 238 HD3 0.00 0.01 0.13 -0.04 3.65 3.74 1j4aA1 LEU 239 H 0.07 0.28 -0.60 -0.55 8.37 7.57 1j4aA1 LEU 239 HA 0.08 0.21 0.42 -0.75 4.35 4.31 1j4aA1 LEU 239 HB2 0.06 0.06 0.04 -0.04 1.64 1.75 1j4aA1 LEU 239 HB3 0.06 -0.02 0.06 -0.04 1.64 1.69 1j4aA1 LEU 239 HG 0.05 -0.10 -0.05 -0.04 1.64 1.50 1j4aA1 LEU 239 HD13 0.03 0.02 0.03 -0.04 0.93 0.96 1j4aA1 LEU 239 HD23 0.05 0.03 -0.23 -0.04 0.89 0.70 1j4aA1 VAL 240 H 0.06 0.43 -0.22 -0.55 8.24 7.97 1j4aA1 VAL 240 HA -0.04 0.16 0.98 -0.75 4.13 4.48 1j4aA1 VAL 240 HB 0.09 0.02 0.09 -0.04 2.12 2.28 1j4aA1 VAL 240 HG13 -0.07 -0.02 -0.40 -0.04 0.97 0.44 1j4aA1 VAL 240 HG23 0.08 -0.01 -0.13 -0.04 0.95 0.85 1j4aA1 ASP 241 H -0.23 0.71 0.22 -0.55 8.40 8.55 1j4aA1 ASP 241 HA -0.76 0.07 0.75 -0.75 4.63 3.94 1j4aA1 ASP 241 HB2 -0.60 0.12 0.21 -0.04 2.71 2.39 1j4aA1 ASP 241 HB3 -0.23 0.12 0.41 -0.04 2.70 2.96 1j4aA1 THR 242 H -0.12 0.29 0.18 -0.55 8.28 8.08 1j4aA1 THR 242 HA -0.03 0.10 0.34 -0.75 4.39 4.05 1j4aA1 THR 242 HB 0.07 -0.01 0.08 -0.04 4.32 4.41 1j4aA1 THR 242 HG23 0.21 0.02 -0.07 -0.04 1.22 1.33 1j4aA1 ASP 243 H -0.06 0.10 -0.15 -0.55 8.40 7.74 1j4aA1 ASP 243 HA -0.02 0.12 0.47 -0.75 4.63 4.45 1j4aA1 ASP 243 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.67 1j4aA1 ASP 243 HB3 -0.02 0.08 0.02 -0.04 2.70 2.74 1j4aA1 ALA 244 H -0.10 0.12 -0.33 -0.55 8.40 7.54 1j4aA1 ALA 244 HA -0.06 0.09 0.39 -0.75 4.34 3.99 1j4aA1 ALA 244 HB3 -0.09 0.05 -0.02 -0.04 1.41 1.31 1j4aA1 VAL 245 H -0.14 0.36 -0.18 -0.55 8.24 7.73 1j4aA1 VAL 245 HA -0.18 0.08 0.38 -0.75 4.13 3.65 1j4aA1 VAL 245 HB -0.33 0.03 0.07 -0.04 2.12 1.86 1j4aA1 VAL 245 HG13 -0.75 0.02 -0.14 -0.04 0.97 0.05 1j4aA1 VAL 245 HG23 -0.37 0.02 -0.09 -0.04 0.95 0.46 1j4aA1 ILE 246 H -0.07 0.52 -0.19 -0.55 8.25 7.96 1j4aA1 ILE 246 HA -0.03 0.06 0.28 -0.75 4.18 3.73 1j4aA1 ILE 246 HB -0.02 0.04 0.17 -0.04 1.89 2.04 1j4aA1 ILE 246 HG12 0.02 0.03 -0.01 -0.04 1.49 1.49 1j4aA1 ILE 246 HG13 0.01 -0.00 0.01 -0.04 1.21 1.18 1j4aA1 ILE 246 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1j4aA1 ILE 246 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 1j4aA1 ARG 247 H -0.05 0.48 -0.22 -0.55 8.46 8.12 1j4aA1 ARG 247 HA -0.03 0.03 0.42 -0.75 4.34 4.01 1j4aA1 ARG 247 HB2 -0.04 0.06 0.15 -0.04 1.90 2.03 1j4aA1 ARG 247 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 1j4aA1 ARG 247 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 1j4aA1 ARG 247 HG3 -0.03 0.14 0.05 -0.04 1.67 1.79 1j4aA1 ARG 247 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 1j4aA1 ARG 247 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1j4aA1 GLY 248 H -0.07 0.43 -0.27 -0.55 8.43 7.97 1j4aA1 GLY 248 HA2 -0.04 0.01 0.36 -0.51 4.01 3.84 1j4aA1 GLY 248 HA3 -0.06 0.04 0.27 -0.51 4.01 3.74 1j4aA1 LEU 249 H -0.05 0.49 -0.16 -0.55 8.37 8.11 1j4aA1 LEU 249 HA -0.02 0.25 0.52 -0.75 4.35 4.35 1j4aA1 LEU 249 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 1j4aA1 LEU 249 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.56 1j4aA1 LEU 249 HG -0.05 0.02 -0.08 -0.04 1.64 1.49 1j4aA1 LEU 249 HD13 0.04 -0.05 -0.16 -0.04 0.93 0.72 1j4aA1 LEU 249 HD23 0.02 0.04 -0.20 -0.04 0.89 0.71 1j4aA1 ASP 250 H -0.02 0.59 -0.02 -0.55 8.40 8.40 1j4aA1 ASP 250 HA -0.02 0.03 0.30 -0.75 4.63 4.18 1j4aA1 ASP 250 HB2 -0.02 0.03 0.20 -0.04 2.71 2.88 1j4aA1 ASP 250 HB3 -0.02 -0.04 0.05 -0.04 2.70 2.65 1j4aA1 SER 251 H -0.02 0.47 -0.22 -0.55 8.46 8.15 1j4aA1 SER 251 HA -0.01 0.04 0.40 -0.75 4.49 4.16 1j4aA1 SER 251 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.94 1j4aA1 SER 251 HB3 -0.02 0.05 0.13 -0.04 3.93 4.05 1j4aA1 GLY 252 H -0.01 0.32 -0.51 -0.55 8.43 7.68 1j4aA1 GLY 252 HA2 -0.01 0.13 0.28 -0.51 4.01 3.90 1j4aA1 GLY 252 HA3 0.00 0.05 0.54 -0.51 4.01 4.09 1j4aA1 LYS 253 H -0.00 0.09 -0.18 -0.55 8.42 7.77 1j4aA1 LYS 253 HA 0.02 0.03 0.55 -0.75 4.32 4.16 1j4aA1 LYS 253 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 1j4aA1 LYS 253 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 1j4aA1 LYS 253 HG2 -0.03 -0.03 -0.14 -0.04 1.46 1.22 1j4aA1 LYS 253 HG3 -0.01 -0.00 -0.26 -0.04 1.46 1.15 1j4aA1 LYS 253 HD2 0.01 -0.10 0.07 -0.04 1.69 1.63 1j4aA1 LYS 253 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.55 1j4aA1 LYS 253 HE2 -0.01 0.07 -0.52 -0.04 2.99 2.49 1j4aA1 LYS 253 HE3 0.00 -0.12 -0.18 -0.04 2.99 2.65 1j4aA1 ILE 254 H 0.00 0.44 -0.14 -0.55 8.25 8.00 1j4aA1 ILE 254 HA 0.05 0.16 0.68 -0.75 4.18 4.32 1j4aA1 ILE 254 HB -0.01 -0.05 -0.25 -0.04 1.89 1.54 1j4aA1 ILE 254 HG12 -0.08 -0.11 -0.09 -0.04 1.49 1.17 1j4aA1 ILE 254 HG13 -0.04 0.07 -0.12 -0.04 1.21 1.08 1j4aA1 ILE 254 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 1j4aA1 ILE 254 HD13 -0.04 -0.07 -0.18 -0.04 0.88 0.56 1j4aA1 PHE 255 H 0.21 0.58 0.04 -0.55 8.34 8.62 1j4aA1 PHE 255 HA 0.01 0.08 0.42 -0.75 4.62 4.37 1j4aA1 PHE 255 HB2 0.01 -0.07 0.01 -0.04 3.15 3.06 1j4aA1 PHE 255 HB3 0.02 0.04 -0.12 -0.04 3.06 2.96 1j4aA1 PHE 255 HD2 0.01 -0.05 -0.12 -0.04 7.28 7.08 1j4aA1 PHE 255 HE2 0.01 0.07 0.03 -0.04 7.38 7.46 1j4aA1 PHE 255 HZ 0.02 0.06 0.02 -0.04 7.32 7.37 1j4aA1 GLY 256 H 0.17 0.28 0.10 -0.55 8.43 8.43 1j4aA1 GLY 256 HA2 0.05 0.14 0.47 -0.51 4.01 4.15 1j4aA1 GLY 256 HA3 0.10 0.04 0.37 -0.51 4.01 4.01 1j4aA1 TYR 257 H 0.13 0.62 0.33 -0.55 8.29 8.83 1j4aA1 TYR 257 HA 0.03 0.30 1.00 -0.75 4.56 5.14 1j4aA1 TYR 257 HB2 0.01 0.02 -0.26 -0.04 3.06 2.80 1j4aA1 TYR 257 HB3 0.01 0.01 0.07 -0.04 2.98 3.02 1j4aA1 TYR 257 HD2 0.01 0.16 -0.05 -0.04 7.15 7.23 1j4aA1 TYR 257 HE2 0.03 -0.07 -0.13 -0.04 6.85 6.64 1j4aA1 ALA 258 H -0.01 0.61 0.38 -0.55 8.40 8.83 1j4aA1 ALA 258 HA -0.19 0.19 1.04 -0.75 4.34 4.63 1j4aA1 ALA 258 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 1j4aA1 MET 259 H -0.27 0.78 0.30 -0.55 8.47 8.73 1j4aA1 MET 259 HA -0.19 0.16 1.14 -0.75 4.52 4.89 1j4aA1 MET 259 HB2 -0.01 0.14 0.15 -0.04 2.15 2.39 1j4aA1 MET 259 HB3 -0.66 -0.01 -0.00 -0.04 2.03 1.31 1j4aA1 MET 259 HG2 -0.48 0.06 -0.08 -0.04 2.63 2.09 1j4aA1 MET 259 HG3 -0.11 -0.04 0.17 -0.04 2.56 2.54 1j4aA1 MET 259 HE3 0.02 0.02 -0.12 -0.04 2.10 1.99 1j4aA1 ASP 260 H 0.05 0.59 0.37 -0.55 8.40 8.86 1j4aA1 ASP 260 HA 0.10 0.25 0.97 -0.75 4.63 5.19 1j4aA1 ASP 260 HB2 0.25 0.08 0.04 -0.04 2.71 3.03 1j4aA1 ASP 260 HB3 0.17 0.02 0.14 -0.04 2.70 2.99 1j4aA1 VAL 261 H 0.17 0.24 0.16 -0.55 8.24 8.26 1j4aA1 VAL 261 HA 0.42 0.17 0.74 -0.75 4.13 4.71 1j4aA1 VAL 261 HB 0.14 -0.20 -0.12 -0.04 2.12 1.90 1j4aA1 VAL 261 HG13 0.16 0.05 -0.40 -0.04 0.97 0.74 1j4aA1 VAL 261 HG23 0.12 0.02 -0.48 -0.04 0.95 0.56 1j4aA1 TYR 262 H 0.10 0.16 0.06 -0.55 8.29 8.06 1j4aA1 TYR 262 HA 0.04 0.17 0.74 -0.75 4.56 4.76 1j4aA1 TYR 262 HB2 0.11 0.17 -0.38 -0.04 3.06 2.92 1j4aA1 TYR 262 HB3 -0.47 -0.08 -0.13 -0.04 2.98 2.27 1j4aA1 TYR 262 HD2 -0.17 -0.05 -0.20 -0.04 7.15 6.69 1j4aA1 TYR 262 HE2 -0.03 0.00 -0.12 -0.04 6.85 6.66 1j4aA1 GLU 263 H -0.13 0.30 0.09 -0.55 8.60 8.32 1j4aA1 GLU 263 HA -0.18 -0.02 0.61 -0.75 4.29 3.95 1j4aA1 GLU 263 HB2 -0.04 0.00 -0.12 -0.04 2.09 1.89 1j4aA1 GLU 263 HB3 -0.16 0.00 0.21 -0.04 1.99 1.99 1j4aA1 GLU 263 HG2 -0.12 0.04 -0.03 -0.04 2.34 2.19 1j4aA1 GLU 263 HG3 -0.08 -0.04 0.07 -0.04 2.34 2.25 1j4aA1 GLY 264 H -0.28 0.05 0.26 -0.55 8.43 7.92 1j4aA1 GLY 264 HA2 -0.23 0.05 0.25 -0.51 4.01 3.57 1j4aA1 GLY 264 HA3 -0.52 0.23 0.74 -0.51 4.01 3.95 1j4aA1 GLU 265 H -0.33 0.38 0.11 -0.55 8.60 8.21 1j4aA1 GLU 265 HA -0.38 0.10 0.45 -0.75 4.29 3.70 1j4aA1 GLU 265 HB2 -1.23 -0.03 0.07 -0.04 2.09 0.86 1j4aA1 GLU 265 HB3 -0.79 -0.00 0.13 -0.04 1.99 1.28 1j4aA1 GLU 265 HG2 -0.17 0.15 0.26 -0.04 2.34 2.54 1j4aA1 GLU 265 HG3 -0.11 -0.00 -0.06 -0.04 2.34 2.12 1j4aA1 VAL 266 H -0.11 -0.04 -0.14 -0.55 8.24 7.39 1j4aA1 VAL 266 HA 0.02 0.02 0.39 -0.75 4.13 3.81 1j4aA1 VAL 266 HB -0.04 -0.02 0.12 -0.04 2.12 2.13 1j4aA1 VAL 266 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1j4aA1 VAL 266 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1j4aA1 GLY 267 H 0.07 0.13 0.18 -0.55 8.43 8.27 1j4aA1 GLY 267 HA2 0.11 -0.00 0.32 -0.51 4.01 3.93 1j4aA1 GLY 267 HA3 0.09 0.08 0.30 -0.51 4.01 3.96 1j4aA1 ILE 268 H 0.15 0.35 -0.26 -0.55 8.25 7.94 1j4aA1 ILE 268 HA 0.53 0.20 0.96 -0.75 4.18 5.12 1j4aA1 ILE 268 HB 0.09 -0.10 0.09 -0.04 1.89 1.93 1j4aA1 ILE 268 HG12 -0.01 0.18 -0.37 -0.04 1.49 1.24 1j4aA1 ILE 268 HG13 -0.10 -0.01 -0.07 -0.04 1.21 0.99 1j4aA1 ILE 268 HG23 -0.22 -0.03 -0.10 -0.04 0.93 0.53 1j4aA1 ILE 268 HD13 -0.20 0.07 -0.19 -0.04 0.88 0.53 1j4aA1 PHE 269 H 0.29 0.39 0.22 -0.55 8.34 8.69 1j4aA1 PHE 269 HA 0.20 0.05 0.53 -0.75 4.62 4.64 1j4aA1 PHE 269 HB2 0.13 0.01 0.07 -0.04 3.15 3.31 1j4aA1 PHE 269 HB3 0.12 0.11 -0.06 -0.04 3.06 3.18 1j4aA1 PHE 269 HD2 0.15 0.03 -0.12 -0.04 7.28 7.30 1j4aA1 PHE 269 HE2 0.10 0.02 -0.17 -0.04 7.38 7.29 1j4aA1 PHE 269 HZ 0.10 0.05 -0.30 -0.04 7.32 7.13 1j4aA1 ASN 270 H 0.14 0.14 0.19 -0.55 8.53 8.45 1j4aA1 ASN 270 HA 0.04 0.02 0.32 -0.75 4.76 4.39 1j4aA1 ASN 270 HB2 0.10 -0.02 -0.11 -0.04 2.88 2.81 1j4aA1 ASN 270 HB3 0.07 0.07 0.14 -0.04 2.79 3.02 1j4aA1 ASN 270 HD21 -0.07 -0.01 0.05 -0.04 7.03 6.95 1j4aA1 ASN 270 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.68 1j4aA1 GLU 271 H 0.17 0.28 -0.30 -0.55 8.60 8.21 1j4aA1 GLU 271 HA -0.16 0.12 0.66 -0.75 4.29 4.16 1j4aA1 GLU 271 HB2 -0.09 0.15 -0.14 -0.04 2.09 1.97 1j4aA1 GLU 271 HB3 -0.69 -0.02 -0.04 -0.04 1.99 1.20 1j4aA1 GLU 271 HG2 0.10 0.06 -0.63 -0.04 2.34 1.83 1j4aA1 GLU 271 HG3 0.08 0.11 -0.24 -0.04 2.34 2.24 1j4aA1 ASP 272 H -0.35 0.18 0.09 -0.55 8.40 7.77 1j4aA1 ASP 272 HA -0.08 0.07 0.70 -0.75 4.63 4.57 1j4aA1 ASP 272 HB2 -0.10 0.01 0.05 -0.04 2.71 2.63 1j4aA1 ASP 272 HB3 -0.18 0.03 0.18 -0.04 2.70 2.69 1j4aA1 TRP 273 H 0.20 0.19 0.13 -0.55 7.97 7.95 1j4aA1 TRP 273 HA 0.08 0.23 0.76 -0.75 4.62 4.94 1j4aA1 TRP 273 HB2 0.35 -0.01 -0.02 -0.04 3.23 3.51 1j4aA1 TRP 273 HB3 0.27 0.02 0.01 -0.04 3.23 3.49 1j4aA1 TRP 273 HD1 0.26 0.02 -0.03 -0.04 7.22 7.44 1j4aA1 TRP 273 HE1 0.05 0.40 0.09 -0.04 10.20 10.70 1j4aA1 TRP 273 HE3 0.03 0.01 -0.02 -0.04 7.59 7.57 1j4aA1 TRP 273 HZ2 -0.04 0.40 0.19 -0.04 7.44 7.96 1j4aA1 TRP 273 HZ3 -0.02 -0.02 0.03 -0.04 7.13 7.07 1j4aA1 TRP 273 HH2 -0.04 -0.02 0.04 -0.04 7.19 7.13 1j4aA1 GLU 274 H 0.09 0.03 -0.17 -0.55 8.60 8.01 1j4aA1 GLU 274 HA 0.12 0.08 0.52 -0.75 4.29 4.26 1j4aA1 GLU 274 HB2 0.06 -0.01 0.09 -0.04 2.09 2.20 1j4aA1 GLU 274 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 1j4aA1 GLU 274 HG2 0.04 0.04 -0.30 -0.04 2.34 2.07 1j4aA1 GLU 274 HG3 0.04 0.01 0.00 -0.04 2.34 2.35 1j4aA1 GLY 275 H 0.09 0.20 0.23 -0.55 8.43 8.40 1j4aA1 GLY 275 HA2 0.06 0.00 0.31 -0.51 4.01 3.87 1j4aA1 GLY 275 HA3 0.05 0.11 0.52 -0.51 4.01 4.19 1j4aA1 LYS 276 H 0.18 0.35 -0.40 -0.55 8.42 7.99 1j4aA1 LYS 276 HA 0.12 0.16 0.81 -0.75 4.32 4.66 1j4aA1 LYS 276 HB2 0.41 0.00 -0.10 -0.04 1.87 2.14 1j4aA1 LYS 276 HB3 0.19 0.00 0.06 -0.04 1.79 1.99 1j4aA1 LYS 276 HG2 0.09 0.00 -0.51 -0.04 1.46 1.00 1j4aA1 LYS 276 HG3 0.20 -0.18 -0.49 -0.04 1.46 0.95 1j4aA1 LYS 276 HD2 -0.10 0.16 0.01 -0.04 1.69 1.73 1j4aA1 LYS 276 HD3 0.06 0.00 -0.00 -0.04 1.68 1.70 1j4aA1 LYS 276 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 1j4aA1 LYS 276 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1j4aA1 GLU 277 H 0.15 0.10 0.11 -0.55 8.60 8.42 1j4aA1 GLU 277 HA 0.11 0.09 0.67 -0.75 4.29 4.41 1j4aA1 GLU 277 HB2 0.07 -0.02 0.14 -0.04 2.09 2.25 1j4aA1 GLU 277 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 1j4aA1 GLU 277 HG2 0.06 0.03 -0.01 -0.04 2.34 2.37 1j4aA1 GLU 277 HG3 0.04 -0.00 0.01 -0.04 2.34 2.35 1j4aA1 PHE 278 H 0.18 0.14 0.14 -0.55 8.34 8.24 1j4aA1 PHE 278 HA -0.26 0.16 0.57 -0.75 4.62 4.34 1j4aA1 PHE 278 HB2 -0.04 0.08 0.08 -0.04 3.15 3.23 1j4aA1 PHE 278 HB3 -0.10 -0.07 -0.02 -0.04 3.06 2.84 1j4aA1 PHE 278 HD2 -0.08 0.02 -0.12 -0.04 7.28 7.06 1j4aA1 PHE 278 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.21 1j4aA1 PHE 278 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 1j4aA1 PRO 279 HA -0.36 0.08 0.02 -0.51 4.44 3.68 1j4aA1 PRO 279 HB2 -0.59 -0.00 -0.05 -0.04 2.28 1.59 1j4aA1 PRO 279 HB3 -0.58 0.05 0.09 -0.04 2.02 1.53 1j4aA1 PRO 279 HG2 -1.74 -0.02 0.07 -0.04 2.03 0.29 1j4aA1 PRO 279 HG3 -2.61 0.12 0.09 -0.04 2.03 -0.41 1j4aA1 PRO 279 HD2 -1.90 0.06 0.22 -0.04 3.68 2.01 1j4aA1 PRO 279 HD3 -1.26 0.36 0.30 -0.04 3.65 3.01 1j4aA1 ASP 280 H -0.63 0.17 -0.33 -0.55 8.40 7.06 1j4aA1 ASP 280 HA -0.09 0.17 0.95 -0.75 4.63 4.91 1j4aA1 ASP 280 HB2 -0.18 0.15 -0.22 -0.04 2.71 2.43 1j4aA1 ASP 280 HB3 -0.19 -0.00 0.07 -0.04 2.70 2.54 1j4aA1 ALA 281 H 0.01 0.26 0.14 -0.55 8.40 8.26 1j4aA1 ALA 281 HA 0.10 0.13 0.19 -0.75 4.34 4.00 1j4aA1 ALA 281 HB3 0.02 0.05 0.03 -0.04 1.41 1.46 1j4aA1 ARG 282 H 0.05 0.08 -0.11 -0.55 8.46 7.94 1j4aA1 ARG 282 HA 0.04 0.16 0.57 -0.75 4.34 4.35 1j4aA1 ARG 282 HB2 0.06 0.04 0.09 -0.04 1.90 2.04 1j4aA1 ARG 282 HB3 0.12 -0.03 0.06 -0.04 1.80 1.91 1j4aA1 ARG 282 HG2 0.09 0.01 -0.19 -0.04 1.67 1.54 1j4aA1 ARG 282 HG3 0.05 0.06 0.01 -0.04 1.67 1.75 1j4aA1 ARG 282 HD2 0.09 -0.04 -0.12 -0.04 3.22 3.11 1j4aA1 ARG 282 HD3 0.06 0.03 -0.03 -0.04 3.22 3.24 1j4aA1 LEU 283 H 0.08 0.11 -0.23 -0.55 8.37 7.77 1j4aA1 LEU 283 HA -0.17 0.05 0.31 -0.75 4.35 3.79 1j4aA1 LEU 283 HB2 -0.28 -0.04 -0.00 -0.04 1.64 1.27 1j4aA1 LEU 283 HB3 0.18 0.14 0.06 -0.04 1.64 1.98 1j4aA1 LEU 283 HG 0.16 0.05 -0.22 -0.04 1.64 1.58 1j4aA1 LEU 283 HD13 -0.39 -0.01 -0.08 -0.04 0.93 0.41 1j4aA1 LEU 283 HD23 0.23 0.00 -0.13 -0.04 0.89 0.96 1j4aA1 ALA 284 H 0.17 0.33 -0.18 -0.55 8.40 8.17 1j4aA1 ALA 284 HA -0.26 0.04 0.26 -0.75 4.34 3.62 1j4aA1 ALA 284 HB3 -0.11 0.02 0.02 -0.04 1.41 1.30 1j4aA1 ASP 285 H 0.00 0.38 -0.33 -0.55 8.40 7.90 1j4aA1 ASP 285 HA -0.03 0.07 0.48 -0.75 4.63 4.40 1j4aA1 ASP 285 HB2 -0.00 0.01 0.12 -0.04 2.71 2.79 1j4aA1 ASP 285 HB3 0.00 0.08 0.18 -0.04 2.70 2.92 1j4aA1 LEU 286 H -0.02 0.43 -0.10 -0.55 8.37 8.14 1j4aA1 LEU 286 HA 0.01 0.03 0.39 -0.75 4.35 4.02 1j4aA1 LEU 286 HB2 -0.05 0.04 0.13 -0.04 1.64 1.72 1j4aA1 LEU 286 HB3 0.00 -0.02 -0.07 -0.04 1.64 1.51 1j4aA1 LEU 286 HG 0.03 0.04 0.00 -0.04 1.64 1.67 1j4aA1 LEU 286 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 1j4aA1 LEU 286 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.92 1j4aA1 ILE 287 H -0.05 0.48 -0.24 -0.55 8.25 7.89 1j4aA1 ILE 287 HA -0.04 -0.07 0.26 -0.75 4.18 3.57 1j4aA1 ILE 287 HB -0.12 0.15 0.12 -0.04 1.89 2.00 1j4aA1 ILE 287 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 1j4aA1 ILE 287 HG13 -0.04 0.04 -0.00 -0.04 1.21 1.17 1j4aA1 ILE 287 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1j4aA1 ILE 287 HD13 -0.11 -0.04 -0.11 -0.04 0.88 0.58 1j4aA1 ALA 288 H -0.05 0.27 -0.36 -0.55 8.40 7.71 1j4aA1 ALA 288 HA -0.04 0.08 0.57 -0.75 4.34 4.20 1j4aA1 ALA 288 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 1j4aA1 ARG 289 H -0.02 0.33 -0.23 -0.55 8.46 7.98 1j4aA1 ARG 289 HA -0.02 0.06 0.49 -0.75 4.34 4.11 1j4aA1 ARG 289 HB2 -0.00 0.11 0.13 -0.04 1.90 2.10 1j4aA1 ARG 289 HB3 -0.01 -0.14 0.01 -0.04 1.80 1.61 1j4aA1 ARG 289 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1j4aA1 ARG 289 HG3 -0.01 0.24 0.01 -0.04 1.67 1.88 1j4aA1 ARG 289 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 1j4aA1 ARG 289 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1j4aA1 PRO 290 HA -0.02 0.14 0.31 -0.51 4.44 4.36 1j4aA1 PRO 290 HB2 -0.04 0.00 0.02 -0.04 2.28 2.22 1j4aA1 PRO 290 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1j4aA1 PRO 290 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 1j4aA1 PRO 290 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 1j4aA1 PRO 290 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 1j4aA1 PRO 290 HD3 -0.03 0.21 0.25 -0.04 3.65 4.04 1j4aA1 ASN 291 H -0.03 0.08 -0.25 -0.55 8.53 7.79 1j4aA1 ASN 291 HA -0.04 0.17 0.91 -0.75 4.76 5.05 1j4aA1 ASN 291 HB2 -0.10 0.11 0.39 -0.04 2.88 3.23 1j4aA1 ASN 291 HB3 -0.15 0.03 0.06 -0.04 2.79 2.68 1j4aA1 ASN 291 HD21 -0.07 -0.05 -0.03 -0.04 7.03 6.84 1j4aA1 ASN 291 HD22 -0.17 0.45 0.06 -0.04 7.74 8.04 1j4aA1 VAL 292 H -0.01 0.47 -0.30 -0.55 8.24 7.85 1j4aA1 VAL 292 HA 0.03 0.29 1.04 -0.75 4.13 4.74 1j4aA1 VAL 292 HB 0.01 0.21 0.08 -0.04 2.12 2.37 1j4aA1 VAL 292 HG13 -0.01 -0.05 -0.24 -0.04 0.97 0.63 1j4aA1 VAL 292 HG23 0.10 -0.06 -0.15 -0.04 0.95 0.80 1j4aA1 LEU 293 H -0.07 0.45 0.31 -0.55 8.37 8.52 1j4aA1 LEU 293 HA -0.03 0.27 0.96 -0.75 4.35 4.80 1j4aA1 LEU 293 HB2 -0.06 -0.12 0.19 -0.04 1.64 1.61 1j4aA1 LEU 293 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.53 1j4aA1 LEU 293 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 1j4aA1 LEU 293 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.81 1j4aA1 LEU 293 HD23 -0.01 0.05 -0.05 -0.04 0.89 0.84 1j4aA1 VAL 294 H -0.04 0.34 0.12 -0.55 8.24 8.11 1j4aA1 VAL 294 HA -0.05 0.28 1.05 -0.75 4.13 4.65 1j4aA1 VAL 294 HB -0.03 0.05 0.10 -0.04 2.12 2.19 1j4aA1 VAL 294 HG13 -0.00 -0.03 -0.26 -0.04 0.97 0.64 1j4aA1 VAL 294 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 1j4aA1 THR 295 H -0.01 0.58 0.39 -0.55 8.28 8.69 1j4aA1 THR 295 HA -0.07 0.24 0.72 -0.75 4.39 4.53 1j4aA1 THR 295 HB -0.00 -0.06 0.04 -0.04 4.32 4.25 1j4aA1 THR 295 HG23 0.11 0.03 -0.16 -0.04 1.22 1.16 1j4aA1 PRO 296 HA -1.86 0.13 0.43 -0.51 4.44 2.63 1j4aA1 PRO 296 HB2 -0.28 -0.12 0.25 -0.04 2.28 2.09 1j4aA1 PRO 296 HB3 -0.49 0.08 0.08 -0.04 2.02 1.65 1j4aA1 PRO 296 HG2 -0.12 0.03 0.05 -0.04 2.03 1.96 1j4aA1 PRO 296 HG3 -0.11 0.10 0.08 -0.04 2.03 2.06 1j4aA1 PRO 296 HD2 -0.10 0.10 0.12 -0.04 3.68 3.75 1j4aA1 PRO 296 HD3 -0.13 0.26 0.16 -0.04 3.65 3.89 1j4aA1 LYS 297 H -0.08 0.52 0.06 -0.55 8.42 8.36 1j4aA1 LYS 297 HA 0.16 0.12 0.45 -0.75 4.32 4.31 1j4aA1 LYS 297 HB2 0.40 -0.04 0.07 -0.04 1.87 2.26 1j4aA1 LYS 297 HB3 0.25 0.08 0.19 -0.04 1.79 2.27 1j4aA1 LYS 297 HG2 0.22 -0.06 0.10 -0.04 1.46 1.68 1j4aA1 LYS 297 HG3 0.21 0.03 0.06 -0.04 1.46 1.72 1j4aA1 LYS 297 HD2 0.19 -0.07 0.05 -0.04 1.69 1.83 1j4aA1 LYS 297 HD3 0.14 -0.00 0.05 -0.04 1.68 1.83 1j4aA1 LYS 297 HE2 0.09 -0.04 0.04 -0.04 2.99 3.03 1j4aA1 LYS 297 HE3 0.10 -0.03 0.03 -0.04 2.99 3.05 1j4aA1 THR 298 H -0.00 0.11 -0.08 -0.55 8.28 7.76 1j4aA1 THR 298 HA 0.05 0.23 0.82 -0.75 4.39 4.74 1j4aA1 THR 298 HB -0.03 0.00 0.10 -0.04 4.32 4.35 1j4aA1 THR 298 HG23 -0.05 0.01 -0.25 -0.04 1.22 0.89 1j4aA1 ALA 299 H 0.07 0.10 -0.08 -0.55 8.40 7.95 1j4aA1 ALA 299 HA -0.29 0.13 0.30 -0.75 4.34 3.73 1j4aA1 ALA 299 HB3 0.20 0.01 0.09 -0.04 1.41 1.66 1j4aA1 PHE 300 H 0.47 0.11 -0.38 -0.55 8.34 7.98 1j4aA1 PHE 300 HA 0.21 0.03 0.31 -0.75 4.62 4.41 1j4aA1 PHE 300 HB2 0.24 -0.01 0.00 -0.04 3.15 3.34 1j4aA1 PHE 300 HB3 0.21 -0.02 0.00 -0.04 3.06 3.21 1j4aA1 PHE 300 HD2 -0.01 -0.04 -0.14 -0.04 7.28 7.05 1j4aA1 PHE 300 HE2 0.07 0.11 -0.00 -0.04 7.38 7.51 1j4aA1 PHE 300 HZ -0.12 0.02 -0.03 -0.04 7.32 7.14 1j4aA1 TYR 301 H -0.40 0.52 -0.59 -0.55 8.29 7.26 1j4aA1 TYR 301 HA -0.85 0.04 0.30 -0.75 4.56 3.29 1j4aA1 TYR 301 HB2 -1.55 -0.06 0.05 -0.04 3.06 1.46 1j4aA1 TYR 301 HB3 -0.50 0.12 0.22 -0.04 2.98 2.78 1j4aA1 TYR 301 HD2 -0.26 0.01 -0.01 -0.04 7.15 6.84 1j4aA1 TYR 301 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1j4aA1 THR 302 H -0.15 0.42 0.39 -0.55 8.28 8.39 1j4aA1 THR 302 HA -0.24 0.27 0.86 -0.75 4.39 4.53 1j4aA1 THR 302 HB -0.04 -0.05 0.13 -0.04 4.32 4.33 1j4aA1 THR 302 HG23 -0.05 0.06 -0.21 -0.04 1.22 0.98 1j4aA1 THR 303 H -0.06 0.23 0.16 -0.55 8.28 8.06 1j4aA1 THR 303 HA 0.02 0.11 0.35 -0.75 4.39 4.12 1j4aA1 THR 303 HB 0.18 0.07 0.06 -0.04 4.32 4.59 1j4aA1 THR 303 HG23 0.04 0.03 0.05 -0.04 1.22 1.29 1j4aA1 HIS 304 H 0.08 0.08 -0.03 -0.55 8.41 8.00 1j4aA1 HIS 304 HA -0.11 0.14 0.47 -0.75 4.63 4.38 1j4aA1 HIS 304 HB2 -0.02 0.02 0.11 -0.04 3.26 3.34 1j4aA1 HIS 304 HB3 -0.00 -0.09 0.05 -0.04 3.20 3.11 1j4aA1 HIS 304 HD2 -0.00 0.13 -0.10 -0.04 6.97 6.96 1j4aA1 HIS 304 HE1 -0.00 0.04 -0.00 -0.04 7.75 7.74 1j4aA1 ALA 305 H 0.09 0.01 -0.21 -0.55 8.40 7.74 1j4aA1 ALA 305 HA 0.19 0.21 0.39 -0.75 4.34 4.38 1j4aA1 ALA 305 HB3 0.07 -0.03 0.10 -0.04 1.41 1.51 1j4aA1 VAL 306 H -0.04 0.63 0.03 -0.55 8.24 8.31 1j4aA1 VAL 306 HA -0.01 0.03 0.47 -0.75 4.13 3.87 1j4aA1 VAL 306 HB 0.05 0.06 0.08 -0.04 2.12 2.26 1j4aA1 VAL 306 HG13 0.24 -0.01 -0.20 -0.04 0.97 0.96 1j4aA1 VAL 306 HG23 0.19 0.00 -0.02 -0.04 0.95 1.08 1j4aA1 ARG 307 H -0.49 0.52 -0.22 -0.55 8.46 7.72 1j4aA1 ARG 307 HA -1.01 -0.02 0.41 -0.75 4.34 2.97 1j4aA1 ARG 307 HB2 -1.79 0.02 0.14 -0.04 1.90 0.23 1j4aA1 ARG 307 HB3 -0.54 0.12 0.20 -0.04 1.80 1.55 1j4aA1 ARG 307 HG2 -0.25 0.02 -0.19 -0.04 1.67 1.22 1j4aA1 ARG 307 HG3 -0.33 -0.05 0.05 -0.04 1.67 1.30 1j4aA1 ARG 307 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.04 1j4aA1 ARG 307 HD3 -0.27 -0.01 0.00 -0.04 3.22 2.90 1j4aA1 ASN 308 H -0.13 0.44 -0.15 -0.55 8.53 8.15 1j4aA1 ASN 308 HA -0.01 0.00 0.51 -0.75 4.76 4.51 1j4aA1 ASN 308 HB2 0.11 0.17 0.32 -0.04 2.88 3.44 1j4aA1 ASN 308 HB3 0.11 -0.02 0.16 -0.04 2.79 3.00 1j4aA1 ASN 308 HD21 0.19 -0.12 0.03 -0.04 7.03 7.09 1j4aA1 ASN 308 HD22 0.21 0.51 0.19 -0.04 7.74 8.61 1j4aA1 MET 309 H -0.08 0.37 -0.23 -0.55 8.47 7.99 1j4aA1 MET 309 HA -0.03 0.09 0.33 -0.75 4.52 4.16 1j4aA1 MET 309 HB2 -0.07 0.01 0.18 -0.04 2.15 2.23 1j4aA1 MET 309 HB3 -0.14 0.06 0.12 -0.04 2.03 2.02 1j4aA1 MET 309 HG2 -0.43 0.09 0.05 -0.04 2.63 2.30 1j4aA1 MET 309 HG3 -0.41 0.12 -0.00 -0.04 2.56 2.23 1j4aA1 MET 309 HE3 -0.52 -0.02 -0.09 -0.04 2.10 1.43 1j4aA1 VAL 310 H -0.01 0.43 -0.18 -0.55 8.24 7.92 1j4aA1 VAL 310 HA 0.10 0.04 0.37 -0.75 4.13 3.88 1j4aA1 VAL 310 HB 0.08 0.08 0.17 -0.04 2.12 2.40 1j4aA1 VAL 310 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.67 1j4aA1 VAL 310 HG23 0.14 0.04 0.04 -0.04 0.95 1.12 1j4aA1 VAL 311 H 0.03 0.66 0.08 -0.55 8.24 8.46 1j4aA1 VAL 311 HA 0.08 0.02 0.30 -0.75 4.13 3.78 1j4aA1 VAL 311 HB 0.06 0.08 0.12 -0.04 2.12 2.34 1j4aA1 VAL 311 HG13 0.23 -0.01 -0.14 -0.04 0.97 1.02 1j4aA1 VAL 311 HG23 0.16 -0.01 0.04 -0.04 0.95 1.11 1j4aA1 LYS 312 H 0.05 0.58 -0.17 -0.55 8.42 8.32 1j4aA1 LYS 312 HA 0.08 0.02 0.59 -0.75 4.32 4.26 1j4aA1 LYS 312 HB2 0.04 0.25 0.14 -0.04 1.87 2.26 1j4aA1 LYS 312 HB3 0.04 -0.05 -0.01 -0.04 1.79 1.73 1j4aA1 LYS 312 HG2 0.06 -0.07 0.06 -0.04 1.46 1.47 1j4aA1 LYS 312 HG3 0.06 -0.05 0.09 -0.04 1.46 1.51 1j4aA1 LYS 312 HD2 0.08 0.06 0.04 -0.04 1.69 1.84 1j4aA1 LYS 312 HD3 0.05 -0.06 0.06 -0.04 1.68 1.69 1j4aA1 LYS 312 HE2 0.07 -0.06 0.06 -0.04 2.99 3.02 1j4aA1 LYS 312 HE3 0.05 0.03 0.02 -0.04 2.99 3.06 1j4aA1 ALA 313 H 0.01 0.41 -0.23 -0.55 8.40 8.04 1j4aA1 ALA 313 HA -0.07 0.06 0.47 -0.75 4.34 4.04 1j4aA1 ALA 313 HB3 -0.08 0.05 -0.03 -0.04 1.41 1.30 1j4aA1 PHE 314 H 0.00 0.53 -0.11 -0.55 8.34 8.21 1j4aA1 PHE 314 HA -0.49 0.02 0.31 -0.75 4.62 3.70 1j4aA1 PHE 314 HB2 -1.13 0.08 0.09 -0.04 3.15 2.15 1j4aA1 PHE 314 HB3 -2.74 0.03 -0.08 -0.04 3.06 0.22 1j4aA1 PHE 314 HD2 -1.03 0.17 -0.02 -0.04 7.28 6.35 1j4aA1 PHE 314 HE2 -0.23 0.01 -0.08 -0.04 7.38 7.03 1j4aA1 PHE 314 HZ -0.18 -0.03 -0.10 -0.04 7.32 6.98 1j4aA1 ASP 315 H 0.07 0.49 -0.20 -0.55 8.40 8.21 1j4aA1 ASP 315 HA 0.36 0.04 0.32 -0.75 4.63 4.60 1j4aA1 ASP 315 HB2 0.14 0.09 0.19 -0.04 2.71 3.09 1j4aA1 ASP 315 HB3 0.16 -0.06 -0.05 -0.04 2.70 2.70 1j4aA1 ASN 316 H 0.01 0.56 -0.25 -0.55 8.53 8.31 1j4aA1 ASN 316 HA 0.02 -0.07 0.52 -0.75 4.76 4.47 1j4aA1 ASN 316 HB2 -0.04 0.21 0.15 -0.04 2.88 3.16 1j4aA1 ASN 316 HB3 -0.03 -0.07 -0.08 -0.04 2.79 2.56 1j4aA1 ASN 316 HD21 0.01 -0.13 0.09 -0.04 7.03 6.96 1j4aA1 ASN 316 HD22 0.00 0.63 0.12 -0.04 7.74 8.45 1j4aA1 ASN 317 H -0.12 0.58 -0.24 -0.55 8.53 8.20 1j4aA1 ASN 317 HA -0.09 -0.02 0.37 -0.75 4.76 4.27 1j4aA1 ASN 317 HB2 -0.27 0.07 0.03 -0.04 2.88 2.67 1j4aA1 ASN 317 HB3 -0.31 0.05 0.05 -0.04 2.79 2.54 1j4aA1 ASN 317 HD21 -0.11 0.13 -0.15 -0.04 7.03 6.87 1j4aA1 ASN 317 HD22 -0.12 -0.08 -0.18 -0.04 7.74 7.32 1j4aA1 LEU 318 H 0.02 0.75 -0.07 -0.55 8.37 8.52 1j4aA1 LEU 318 HA 0.10 -0.00 0.18 -0.75 4.35 3.87 1j4aA1 LEU 318 HB2 0.40 0.01 0.01 -0.04 1.64 2.02 1j4aA1 LEU 318 HB3 0.23 0.08 0.03 -0.04 1.64 1.94 1j4aA1 LEU 318 HG 0.15 -0.01 -0.17 -0.04 1.64 1.56 1j4aA1 LEU 318 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.03 1j4aA1 LEU 318 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.93 1j4aA1 GLU 319 H 0.06 0.34 -0.54 -0.55 8.60 7.92 1j4aA1 GLU 319 HA 0.05 -0.02 0.35 -0.75 4.29 3.92 1j4aA1 GLU 319 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 1j4aA1 GLU 319 HB3 0.03 0.05 -0.34 -0.04 1.99 1.69 1j4aA1 GLU 319 HG2 0.05 -0.02 -0.10 -0.04 2.34 2.23 1j4aA1 GLU 319 HG3 0.08 -0.00 -0.02 -0.04 2.34 2.35 1j4aA1 LEU 320 H -0.00 0.52 -0.06 -0.55 8.37 8.28 1j4aA1 LEU 320 HA -0.01 0.02 0.34 -0.75 4.35 3.94 1j4aA1 LEU 320 HB2 -0.04 0.12 0.18 -0.04 1.64 1.86 1j4aA1 LEU 320 HB3 -0.04 -0.02 0.06 -0.04 1.64 1.59 1j4aA1 LEU 320 HG -0.03 0.25 0.04 -0.04 1.64 1.86 1j4aA1 LEU 320 HD13 -0.06 -0.04 -0.17 -0.04 0.93 0.62 1j4aA1 LEU 320 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1j4aA1 VAL 321 H -0.00 0.52 -0.14 -0.55 8.24 8.08 1j4aA1 VAL 321 HA -0.00 0.00 0.32 -0.75 4.13 3.69 1j4aA1 VAL 321 HB 0.04 0.09 0.05 -0.04 2.12 2.27 1j4aA1 VAL 321 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 1j4aA1 VAL 321 HG23 0.00 0.05 -0.11 -0.04 0.95 0.85 1j4aA1 GLU 322 H 0.04 0.57 -0.18 -0.55 8.60 8.48 1j4aA1 GLU 322 HA 0.03 0.06 0.63 -0.75 4.29 4.26 1j4aA1 GLU 322 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 1j4aA1 GLU 322 HB3 0.04 -0.10 0.15 -0.04 1.99 2.05 1j4aA1 GLU 322 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 1j4aA1 GLU 322 HG3 0.07 0.14 0.04 -0.04 2.34 2.55 1j4aA1 GLY 323 H 0.01 0.62 -0.41 -0.55 8.43 8.10 1j4aA1 GLY 323 HA2 0.01 0.02 0.32 -0.51 4.01 3.84 1j4aA1 GLY 323 HA3 0.01 -0.05 0.41 -0.51 4.01 3.87 1j4aA1 LYS 324 H 0.02 0.53 -0.22 -0.55 8.42 8.20 1j4aA1 LYS 324 HA 0.02 0.08 0.71 -0.75 4.32 4.37 1j4aA1 LYS 324 HB2 0.04 0.06 0.04 -0.04 1.87 1.96 1j4aA1 LYS 324 HB3 0.03 0.01 -0.06 -0.04 1.79 1.73 1j4aA1 LYS 324 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 1j4aA1 LYS 324 HG3 0.02 0.07 -0.07 -0.04 1.46 1.44 1j4aA1 LYS 324 HD2 0.04 0.10 -0.05 -0.04 1.69 1.73 1j4aA1 LYS 324 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 1j4aA1 LYS 324 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1j4aA1 LYS 324 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1j4aA1 GLU 325 H 0.02 0.08 0.08 -0.55 8.60 8.23 1j4aA1 GLU 325 HA 0.01 0.04 0.46 -0.75 4.29 4.05 1j4aA1 GLU 325 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 1j4aA1 GLU 325 HB3 0.01 -0.03 0.09 -0.04 1.99 2.03 1j4aA1 GLU 325 HG2 0.01 0.18 -0.06 -0.04 2.34 2.42 1j4aA1 GLU 325 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1j4aA1 ALA 326 H 0.01 0.10 0.11 -0.55 8.40 8.07 1j4aA1 ALA 326 HA 0.01 0.08 0.49 -0.75 4.34 4.18 1j4aA1 ALA 326 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 1j4aA1 GLU 327 H 0.02 0.10 0.12 -0.55 8.60 8.29 1j4aA1 GLU 327 HA 0.02 0.12 0.44 -0.75 4.29 4.11 1j4aA1 GLU 327 HB2 0.03 -0.02 0.17 -0.04 2.09 2.23 1j4aA1 GLU 327 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1j4aA1 GLU 327 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1j4aA1 GLU 327 HG3 0.03 0.06 -0.01 -0.04 2.34 2.38 1j4aA1 THR 328 H 0.00 0.06 -0.07 -0.55 8.28 7.72 1j4aA1 THR 328 HA -0.00 0.23 0.88 -0.75 4.39 4.75 1j4aA1 THR 328 HB -0.00 -0.06 0.05 -0.04 4.32 4.26 1j4aA1 THR 328 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.97 1j4aA1 PRO 329 HA -0.01 0.07 0.59 -0.51 4.44 4.58 1j4aA1 PRO 329 HB2 -0.00 0.02 -0.11 -0.04 2.28 2.15 1j4aA1 PRO 329 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1j4aA1 PRO 329 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 1j4aA1 PRO 329 HG3 0.00 0.05 -0.10 -0.04 2.03 1.93 1j4aA1 PRO 329 HD2 -0.00 0.07 0.08 -0.04 3.68 3.79 1j4aA1 PRO 329 HD3 0.00 0.28 -0.78 -0.04 3.65 3.11 1j4aA1 VAL 330 H -0.01 0.75 0.45 -0.55 8.24 8.88 1j4aA1 VAL 330 HA -0.01 0.07 0.77 -0.75 4.13 4.21 1j4aA1 VAL 330 HB -0.02 0.13 -0.17 -0.04 2.12 2.02 1j4aA1 VAL 330 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1j4aA1 VAL 330 HG23 -0.02 -0.02 -0.29 -0.04 0.95 0.57 1j4aA1 LYS 331 H -0.01 0.09 0.09 -0.55 8.42 8.04 1j4aA1 LYS 331 HA 0.00 0.17 0.75 -0.75 4.32 4.48 1j4aA1 LYS 331 HB2 -0.00 -0.06 0.17 -0.04 1.87 1.93 1j4aA1 LYS 331 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1j4aA1 LYS 331 HG2 -0.00 0.08 -0.05 -0.04 1.46 1.45 1j4aA1 LYS 331 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1j4aA1 LYS 331 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 1j4aA1 LYS 331 HD3 -0.00 0.02 0.00 -0.04 1.68 1.65 1j4aA1 LYS 331 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1j4aA1 LYS 331 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1j4aA1 VAL 332 H 0.01 0.30 0.08 -0.55 8.24 8.07 1j4aA1 VAL 332 HA -0.00 0.22 0.82 -0.75 4.13 4.42 1j4aA1 VAL 332 HB 0.02 -0.01 -0.14 -0.04 2.12 1.95 1j4aA1 VAL 332 HG13 0.03 0.13 0.08 -0.04 0.97 1.17 1j4aA1 VAL 332 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84