============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 19 1.000 23.474 4.482 2.471 -99.200 -91.000 TRP 31 1.040 20.493 10.982 5.350 -99.200 -91.000 TRP6 31 1.020 19.443 8.868 5.411 -99.200 -91.000 PHE 53 1.000 27.577 6.475 24.766 -99.200 -91.000 HIS 62 0.900 31.993 15.617 16.336 -99.200 -91.000 HIS 69 0.900 39.222 4.215 24.060 -99.200 -91.000 TRP 92 1.040 32.178 15.457 11.820 -99.200 -91.000 TRP6 92 1.020 32.983 17.674 11.915 -99.200 -91.000 TYR 104 0.840 33.734 23.829 1.815 -99.200 -91.000 TRP 111 1.040 44.285 23.625 1.337 -99.200 -91.000 TRP6 111 1.020 45.924 25.341 1.354 -99.200 -91.000 TYR 118 0.840 42.184 6.774 -8.111 -99.200 -91.000 TRP 152 1.040 45.452 -8.409 -11.599 -99.200 -91.000 TRP6 152 1.020 45.789 -6.485 -12.951 -99.200 -91.000 PHE 185 1.000 49.206 -4.329 -11.382 -99.200 -91.000 TYR 191 0.840 51.391 -9.431 -7.741 -99.200 -91.000 TYR 208 0.840 50.860 0.803 -14.897 -99.200 -91.000 TRP 210 1.040 48.468 4.273 -6.718 -99.200 -91.000 TRP6 210 1.020 47.387 5.720 -8.246 -99.200 -91.000 PHE 211 1.000 53.011 -3.346 -7.035 -99.200 -91.000 HIS 217 0.900 44.821 -7.023 5.939 -99.200 -91.000 TYR 218 0.840 47.345 -11.885 6.042 -99.200 -91.000 HIS 219 0.900 52.162 -11.728 5.142 -99.200 -91.000 TYR 240 0.840 39.942 -2.110 8.805 -99.200 -91.000 HIS 273 0.900 51.594 18.784 6.684 -99.200 -91.000 HIS 275 0.900 55.209 9.916 11.267 -99.200 -91.000 PHE 279 1.000 44.603 11.293 4.538 -99.200 -91.000 HIS 282 0.900 38.889 1.568 -0.490 -99.200 -91.000 HIS 290 0.900 32.008 11.607 -4.275 -99.200 -91.000 PHE 291 1.000 27.638 14.400 -1.960 -99.200 -91.000 HIS 295 0.900 31.703 18.542 2.759 -99.200 -91.000 HIS 301 0.900 52.046 20.169 1.068 -99.200 -91.000 TRP 311 1.040 30.721 6.000 -11.886 -99.200 -91.000 TRP6 311 1.020 29.357 7.665 -12.882 -99.200 -91.000 PHE 318 1.000 22.556 8.382 -1.143 -99.200 -91.000 HIS 328 0.900 38.760 18.678 -12.376 -99.200 -91.000 PHE 329 1.000 34.252 12.586 -8.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n4eA1 SER 2 HA -0.02 -0.02 0.13 -0.75 4.49 3.83 3n4eA1 SER 2 HB2 -0.03 0.04 0.06 -0.04 3.95 3.98 3n4eA1 SER 2 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 3n4eA1 LEU 3 H -0.03 0.07 0.09 -0.55 8.37 7.95 3n4eA1 LEU 3 HA -0.03 0.04 0.28 -0.75 4.35 3.88 3n4eA1 LEU 3 HB2 -0.03 0.06 0.12 -0.04 1.64 1.75 3n4eA1 LEU 3 HB3 -0.04 -0.05 0.12 -0.04 1.64 1.63 3n4eA1 LEU 3 HG -0.04 0.03 -0.12 -0.04 1.64 1.47 3n4eA1 LEU 3 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.85 3n4eA1 LEU 3 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 3n4eA1 LYS 4 H -0.04 0.07 0.22 -0.55 8.42 8.12 3n4eA1 LYS 4 HA -0.05 0.25 0.92 -0.75 4.32 4.69 3n4eA1 LYS 4 HB2 -0.04 -0.12 0.07 -0.04 1.87 1.74 3n4eA1 LYS 4 HB3 -0.05 0.11 -0.08 -0.04 1.79 1.73 3n4eA1 LYS 4 HG2 -0.05 0.07 -0.23 -0.04 1.46 1.20 3n4eA1 LYS 4 HG3 -0.04 0.10 -0.09 -0.04 1.46 1.38 3n4eA1 LYS 4 HD2 -0.04 -0.10 0.00 -0.04 1.69 1.52 3n4eA1 LYS 4 HD3 -0.04 0.12 0.01 -0.04 1.68 1.73 3n4eA1 LYS 4 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 3n4eA1 LYS 4 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 3n4eA1 ILE 5 H -0.06 0.86 0.27 -0.55 8.25 8.77 3n4eA1 ILE 5 HA -0.05 0.01 0.67 -0.75 4.18 4.05 3n4eA1 ILE 5 HB -0.07 0.13 0.13 -0.04 1.89 2.04 3n4eA1 ILE 5 HG12 -0.05 -0.05 -0.12 -0.04 1.49 1.23 3n4eA1 ILE 5 HG13 -0.06 -0.04 -0.14 -0.04 1.21 0.93 3n4eA1 ILE 5 HG23 -0.05 -0.02 -0.34 -0.04 0.93 0.48 3n4eA1 ILE 5 HD13 -0.05 0.02 -0.19 -0.04 0.88 0.62 3n4eA1 ALA 6 H -0.05 0.52 0.40 -0.55 8.40 8.72 3n4eA1 ALA 6 HA -0.04 0.13 0.78 -0.75 4.34 4.46 3n4eA1 ALA 6 HB3 -0.04 0.01 -0.15 -0.04 1.41 1.19 3n4eA1 LYS 7 H -0.05 0.32 0.15 -0.55 8.42 8.29 3n4eA1 LYS 7 HA -0.03 0.12 0.76 -0.75 4.32 4.41 3n4eA1 LYS 7 HB2 -0.03 0.11 -0.41 -0.04 1.87 1.49 3n4eA1 LYS 7 HB3 -0.05 -0.08 -0.04 -0.04 1.79 1.58 3n4eA1 LYS 7 HG2 -0.04 -0.03 -0.29 -0.04 1.46 1.06 3n4eA1 LYS 7 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.43 3n4eA1 LYS 7 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 3n4eA1 LYS 7 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.46 3n4eA1 LYS 7 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 3n4eA1 LYS 7 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 3n4eA1 VAL 8 H -0.02 0.26 0.14 -0.55 8.24 8.07 3n4eA1 VAL 8 HA -0.05 0.24 1.05 -0.75 4.13 4.62 3n4eA1 VAL 8 HB 0.00 -0.01 0.09 -0.04 2.12 2.17 3n4eA1 VAL 8 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.75 3n4eA1 VAL 8 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 3n4eA1 GLU 9 H -0.05 0.67 0.29 -0.55 8.60 8.95 3n4eA1 GLU 9 HA 0.00 0.21 1.00 -0.75 4.29 4.74 3n4eA1 GLU 9 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.02 3n4eA1 GLU 9 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 3n4eA1 GLU 9 HG2 -0.01 0.05 -0.14 -0.04 2.34 2.20 3n4eA1 GLU 9 HG3 -0.05 -0.05 -0.32 -0.04 2.34 1.88 3n4eA1 ALA 10 H 0.03 0.29 0.21 -0.55 8.40 8.39 3n4eA1 ALA 10 HA 0.07 0.17 1.00 -0.75 4.34 4.83 3n4eA1 ALA 10 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 3n4eA1 LEU 11 H 0.14 0.85 0.37 -0.55 8.37 9.18 3n4eA1 LEU 11 HA 0.10 0.21 1.05 -0.75 4.35 4.95 3n4eA1 LEU 11 HB2 0.32 -0.05 0.03 -0.04 1.64 1.89 3n4eA1 LEU 11 HB3 0.19 0.05 -0.16 -0.04 1.64 1.68 3n4eA1 LEU 11 HG 0.13 -0.05 -0.43 -0.04 1.64 1.25 3n4eA1 LEU 11 HD13 0.27 -0.00 -0.18 -0.04 0.93 0.98 3n4eA1 LEU 11 HD23 0.08 0.04 -0.27 -0.04 0.89 0.70 3n4eA1 SER 12 H 0.07 0.60 0.33 -0.55 8.46 8.92 3n4eA1 SER 12 HA 0.03 0.25 1.00 -0.75 4.49 5.02 3n4eA1 SER 12 HB2 0.03 -0.07 0.07 -0.04 3.95 3.93 3n4eA1 SER 12 HB3 0.03 0.05 0.24 -0.04 3.93 4.20 3n4eA1 VAL 13 H 0.05 0.73 0.33 -0.55 8.24 8.80 3n4eA1 VAL 13 HA 0.07 0.31 0.92 -0.75 4.13 4.68 3n4eA1 VAL 13 HB 0.33 -0.09 0.01 -0.04 2.12 2.32 3n4eA1 VAL 13 HG13 0.04 0.02 -0.20 -0.04 0.97 0.78 3n4eA1 VAL 13 HG23 0.23 -0.02 -0.39 -0.04 0.95 0.73 3n4eA1 ALA 14 H 0.03 0.53 0.18 -0.55 8.40 8.60 3n4eA1 ALA 14 HA 0.02 0.17 0.46 -0.75 4.34 4.23 3n4eA1 ALA 14 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3n4eA1 GLY 16 HA2 -0.01 0.34 0.26 -0.51 4.01 4.08 3n4eA1 GLY 16 HA3 -0.01 -0.13 0.19 -0.51 4.01 3.54 3n4eA1 PRO 23 HA 0.00 -0.13 0.29 -0.51 4.44 4.09 3n4eA1 PRO 23 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 3n4eA1 PRO 23 HB3 0.00 -0.06 0.10 -0.04 2.02 2.02 3n4eA1 PRO 23 HG2 0.00 0.07 0.42 -0.04 2.03 2.49 3n4eA1 PRO 23 HG3 -0.00 -0.05 0.05 -0.04 2.03 1.99 3n4eA1 PRO 23 HD2 -0.00 0.04 2.69 -0.04 3.68 6.37 3n4eA1 PRO 23 HD3 -0.00 -0.03 0.01 -0.04 3.65 3.58 3n4eA1 THR 24 H -0.00 0.10 0.18 -0.55 8.28 8.01 3n4eA1 THR 24 HA 0.01 0.36 1.14 -0.75 4.39 5.14 3n4eA1 THR 24 HB 0.00 0.05 -0.08 -0.04 4.32 4.25 3n4eA1 THR 24 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 3n4eA1 SER 25 H -0.01 0.77 0.41 -0.55 8.46 9.08 3n4eA1 SER 25 HA -0.14 0.12 0.92 -0.75 4.49 4.64 3n4eA1 SER 25 HB2 -0.03 0.11 0.10 -0.04 3.95 4.08 3n4eA1 SER 25 HB3 -0.73 -0.11 0.06 -0.04 3.93 3.11 3n4eA1 ALA 26 H -0.42 0.18 0.16 -0.55 8.40 7.76 3n4eA1 ALA 26 HA -0.10 0.34 1.12 -0.75 4.34 4.95 3n4eA1 ALA 26 HB3 -0.06 0.08 0.02 -0.04 1.41 1.40 3n4eA1 PHE 27 H 0.14 0.86 0.41 -0.55 8.34 9.20 3n4eA1 PHE 27 HA 0.19 0.17 1.13 -0.75 4.62 5.36 3n4eA1 PHE 27 HB2 0.27 0.01 0.04 -0.04 3.15 3.42 3n4eA1 PHE 27 HB3 0.47 0.05 0.02 -0.04 3.06 3.56 3n4eA1 PHE 27 HD2 0.16 0.12 -0.09 -0.04 7.28 7.43 3n4eA1 PHE 27 HE2 0.10 -0.07 -0.08 -0.04 7.38 7.30 3n4eA1 PHE 27 HZ 0.34 -0.00 -0.06 -0.04 7.32 7.56 3n4eA1 VAL 28 H 0.36 0.65 0.27 -0.55 8.24 8.96 3n4eA1 VAL 28 HA 0.12 0.34 1.06 -0.75 4.13 4.89 3n4eA1 VAL 28 HB 0.13 -0.09 -0.07 -0.04 2.12 2.06 3n4eA1 VAL 28 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 3n4eA1 VAL 28 HG23 0.09 0.00 -0.17 -0.04 0.95 0.83 3n4eA1 ARG 29 H -0.04 0.50 0.22 -0.55 8.46 8.58 3n4eA1 ARG 29 HA -0.66 0.30 1.07 -0.75 4.34 4.30 3n4eA1 ARG 29 HB2 -0.99 -0.02 -0.02 -0.04 1.90 0.84 3n4eA1 ARG 29 HB3 -0.28 -0.04 0.11 -0.04 1.80 1.55 3n4eA1 ARG 29 HG2 -0.40 -0.03 -0.32 -0.04 1.67 0.88 3n4eA1 ARG 29 HG3 -1.04 0.05 -0.09 -0.04 1.67 0.55 3n4eA1 ARG 29 HD2 -0.26 0.01 -0.11 -0.04 3.22 2.82 3n4eA1 ARG 29 HD3 -0.54 -0.01 -0.10 -0.04 3.22 2.53 3n4eA1 ILE 30 H -0.31 0.64 0.28 -0.55 8.25 8.31 3n4eA1 ILE 30 HA -0.12 0.32 1.18 -0.75 4.18 4.80 3n4eA1 ILE 30 HB -0.09 -0.07 0.03 -0.04 1.89 1.72 3n4eA1 ILE 30 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.30 3n4eA1 ILE 30 HG13 -0.05 -0.04 -0.25 -0.04 1.21 0.83 3n4eA1 ILE 30 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 3n4eA1 ILE 30 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 3n4eA1 THR 31 H -0.11 0.63 0.30 -0.55 8.28 8.55 3n4eA1 THR 31 HA -0.12 0.28 1.00 -0.75 4.39 4.80 3n4eA1 THR 31 HB -0.07 -0.08 0.11 -0.04 4.32 4.24 3n4eA1 THR 31 HG23 -0.06 0.08 -0.09 -0.04 1.22 1.11 3n4eA1 ALA 32 H -0.07 0.74 0.25 -0.55 8.40 8.78 3n4eA1 ALA 32 HA -0.05 0.10 0.94 -0.75 4.34 4.58 3n4eA1 ALA 32 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.38 3n4eA1 GLU 33 H -0.04 0.59 0.29 -0.55 8.60 8.90 3n4eA1 GLU 33 HA -0.03 0.12 0.43 -0.75 4.29 4.05 3n4eA1 GLU 33 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 3n4eA1 GLU 33 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 3n4eA1 GLU 33 HG2 -0.03 -0.12 0.23 -0.04 2.34 2.37 3n4eA1 GLU 33 HG3 -0.03 0.02 -0.11 -0.04 2.34 2.18 3n4eA1 ASP 34 H -0.03 0.01 -0.30 -0.55 8.40 7.54 3n4eA1 ASP 34 HA -0.02 0.26 0.88 -0.75 4.63 5.00 3n4eA1 ASP 34 HB2 -0.02 0.06 0.17 -0.04 2.71 2.88 3n4eA1 ASP 34 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 3n4eA1 GLY 35 H -0.03 0.45 -0.29 -0.55 8.43 8.02 3n4eA1 GLY 35 HA2 -0.03 0.06 0.27 -0.51 4.01 3.81 3n4eA1 GLY 35 HA3 -0.02 0.10 0.36 -0.51 4.01 3.94 3n4eA1 THR 36 H -0.03 -0.07 -0.38 -0.55 8.28 7.25 3n4eA1 THR 36 HA -0.02 0.16 0.58 -0.75 4.39 4.35 3n4eA1 THR 36 HB -0.02 0.05 0.03 -0.04 4.32 4.34 3n4eA1 THR 36 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.16 3n4eA1 VAL 37 H -0.03 0.22 0.20 -0.55 8.24 8.08 3n4eA1 VAL 37 HA -0.17 0.28 1.02 -0.75 4.13 4.51 3n4eA1 VAL 37 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 3n4eA1 VAL 37 HG13 -0.43 -0.02 -0.20 -0.04 0.97 0.29 3n4eA1 VAL 37 HG23 -0.11 0.04 -0.19 -0.04 0.95 0.66 3n4eA1 GLY 38 H -0.25 0.83 0.41 -0.55 8.43 8.87 3n4eA1 GLY 38 HA2 -0.03 0.09 0.94 -0.51 4.01 4.50 3n4eA1 GLY 38 HA3 -0.08 0.15 0.44 -0.51 4.01 4.01 3n4eA1 TRP 39 H 0.19 0.16 0.25 -0.55 7.97 8.03 3n4eA1 TRP 39 HA 0.05 0.32 1.13 -0.75 4.62 5.37 3n4eA1 TRP 39 HB2 -0.00 -0.05 0.13 -0.04 3.23 3.27 3n4eA1 TRP 39 HB3 0.02 -0.01 -0.02 -0.04 3.23 3.19 3n4eA1 TRP 39 HD1 -0.01 0.04 -0.08 -0.04 7.22 7.13 3n4eA1 TRP 39 HE1 -0.01 0.02 -0.10 -0.04 10.20 10.06 3n4eA1 TRP 39 HE3 0.01 0.06 -0.05 -0.04 7.59 7.57 3n4eA1 TRP 39 HZ2 -0.04 -0.01 -0.10 -0.04 7.44 7.25 3n4eA1 TRP 39 HZ3 -0.00 -0.01 -0.19 -0.04 7.13 6.89 3n4eA1 TRP 39 HH2 -0.05 0.01 -0.12 -0.04 7.19 6.99 3n4eA1 GLY 40 H 0.29 0.77 0.44 -0.55 8.43 9.39 3n4eA1 GLY 40 HA2 0.23 0.10 0.70 -0.51 4.01 4.54 3n4eA1 GLY 40 HA3 0.19 0.37 0.53 -0.51 4.01 4.59 3n4eA1 GLU 41 H 0.19 0.29 0.22 -0.55 8.60 8.75 3n4eA1 GLU 41 HA 0.21 0.27 1.11 -0.75 4.29 5.13 3n4eA1 GLU 41 HB2 0.49 -0.03 -0.12 -0.04 2.09 2.38 3n4eA1 GLU 41 HB3 0.20 -0.11 0.00 -0.04 1.99 2.05 3n4eA1 GLU 41 HG2 0.03 -0.02 -0.29 -0.04 2.34 2.02 3n4eA1 GLU 41 HG3 -0.18 0.32 0.11 -0.04 2.34 2.54 3n4eA1 ALA 42 H 0.01 0.63 0.30 -0.55 8.40 8.79 3n4eA1 ALA 42 HA 0.05 0.28 0.96 -0.75 4.34 4.88 3n4eA1 ALA 42 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.30 3n4eA1 SER 43 H 0.05 0.64 0.27 -0.55 8.46 8.87 3n4eA1 SER 43 HA 0.03 0.01 0.40 -0.75 4.49 4.18 3n4eA1 SER 43 HB2 0.08 0.02 -0.13 -0.04 3.95 3.88 3n4eA1 SER 43 HB3 0.05 -0.03 0.14 -0.04 3.93 4.05 3n4eA1 PRO 44 HA -0.03 0.11 0.04 -0.51 4.44 4.05 3n4eA1 PRO 44 HB2 -0.03 0.14 0.15 -0.04 2.28 2.51 3n4eA1 PRO 44 HB3 -0.08 -0.04 0.12 -0.04 2.02 1.97 3n4eA1 PRO 44 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 3n4eA1 PRO 44 HG3 -0.02 0.04 0.11 -0.04 2.03 2.11 3n4eA1 PRO 44 HD2 0.03 0.03 0.12 -0.04 3.68 3.82 3n4eA1 PRO 44 HD3 -0.01 0.12 0.23 -0.04 3.65 3.94 3n4eA1 LEU 46 HA 0.00 0.05 0.34 -0.75 4.35 3.98 3n4eA1 LEU 46 HB2 -0.00 -0.09 0.15 -0.04 1.64 1.66 3n4eA1 LEU 46 HB3 -0.00 -0.00 0.22 -0.04 1.64 1.81 3n4eA1 LEU 46 HG 0.00 0.04 0.09 -0.04 1.64 1.73 3n4eA1 LEU 46 HD13 0.00 0.01 0.08 -0.04 0.93 0.98 3n4eA1 LEU 46 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 3n4eA1 GLY 47 H -0.00 0.62 -0.95 -0.55 8.43 7.55 3n4eA1 GLY 47 HA2 -0.01 0.16 0.29 -0.51 4.01 3.94 3n4eA1 GLY 47 HA3 -0.01 0.09 0.54 -0.51 4.01 4.13 3n4eA1 GLY 48 H -0.01 0.19 -0.41 -0.55 8.43 7.65 3n4eA1 GLY 48 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 3n4eA1 GLY 48 HA3 -0.02 0.18 0.43 -0.51 4.01 4.08 3n4eA1 ILE 49 H -0.01 0.24 -0.36 -0.55 8.25 7.57 3n4eA1 ILE 49 HA 0.00 0.12 0.17 -0.75 4.18 3.72 3n4eA1 ILE 49 HB -0.00 -0.01 0.07 -0.04 1.89 1.90 3n4eA1 ILE 49 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.38 3n4eA1 ILE 49 HG13 0.00 0.06 0.02 -0.04 1.21 1.24 3n4eA1 ILE 49 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 3n4eA1 ILE 49 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 3n4eA1 ALA 50 H -0.01 0.13 -0.08 -0.55 8.40 7.90 3n4eA1 ALA 50 HA -0.00 0.10 0.45 -0.75 4.34 4.13 3n4eA1 ALA 50 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3n4eA1 SER 51 H -0.01 0.06 -0.33 -0.55 8.46 7.64 3n4eA1 SER 51 HA -0.01 0.07 0.37 -0.75 4.49 4.17 3n4eA1 SER 51 HB2 -0.00 0.11 0.04 -0.04 3.95 4.06 3n4eA1 SER 51 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 3n4eA1 LEU 52 H 0.01 0.60 -0.14 -0.55 8.37 8.29 3n4eA1 LEU 52 HA 0.03 0.01 0.49 -0.75 4.35 4.12 3n4eA1 LEU 52 HB2 0.02 0.09 0.07 -0.04 1.64 1.78 3n4eA1 LEU 52 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.53 3n4eA1 LEU 52 HG 0.01 0.22 -0.03 -0.04 1.64 1.81 3n4eA1 LEU 52 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.64 3n4eA1 LEU 52 HD23 0.05 -0.07 -0.14 -0.04 0.89 0.69 3n4eA1 GLY 53 H 0.01 0.69 -0.09 -0.55 8.43 8.49 3n4eA1 GLY 53 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 3n4eA1 GLY 53 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 3n4eA1 VAL 54 H 0.01 0.46 -0.23 -0.55 8.24 7.93 3n4eA1 VAL 54 HA 0.01 0.00 0.39 -0.75 4.13 3.77 3n4eA1 VAL 54 HB 0.00 0.14 0.11 -0.04 2.12 2.33 3n4eA1 VAL 54 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.79 3n4eA1 VAL 54 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 3n4eA1 VAL 55 H 0.02 0.57 -0.08 -0.55 8.24 8.20 3n4eA1 VAL 55 HA 0.03 -0.03 0.46 -0.75 4.13 3.85 3n4eA1 VAL 55 HB 0.03 0.15 0.20 -0.04 2.12 2.46 3n4eA1 VAL 55 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 3n4eA1 VAL 55 HG23 0.04 0.05 0.03 -0.04 0.95 1.03 3n4eA1 ALA 56 H 0.02 0.65 -0.14 -0.55 8.40 8.38 3n4eA1 ALA 56 HA 0.02 0.01 0.32 -0.75 4.34 3.94 3n4eA1 ALA 56 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 3n4eA1 ARG 57 H 0.02 0.63 0.00 -0.55 8.46 8.56 3n4eA1 ARG 57 HA 0.02 0.04 0.42 -0.75 4.34 4.06 3n4eA1 ARG 57 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 3n4eA1 ARG 57 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 3n4eA1 ARG 57 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 3n4eA1 ARG 57 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 3n4eA1 ARG 57 HD2 0.01 0.00 -0.01 -0.04 3.22 3.17 3n4eA1 ARG 57 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 3n4eA1 ASP 58 H 0.02 0.39 -0.11 -0.55 8.40 8.15 3n4eA1 ASP 58 HA 0.02 0.17 0.64 -0.75 4.63 4.70 3n4eA1 ASP 58 HB2 0.00 0.11 0.08 -0.04 2.71 2.86 3n4eA1 ASP 58 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.59 3n4eA1 ILE 59 H 0.04 0.34 0.16 -0.55 8.25 8.24 3n4eA1 ILE 59 HA 0.09 0.14 0.52 -0.75 4.18 4.18 3n4eA1 ILE 59 HB 0.05 0.03 0.16 -0.04 1.89 2.09 3n4eA1 ILE 59 HG12 0.02 0.03 -0.14 -0.04 1.49 1.37 3n4eA1 ILE 59 HG13 0.02 0.01 -0.13 -0.04 1.21 1.07 3n4eA1 ILE 59 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 3n4eA1 ILE 59 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.65 3n4eA1 ALA 60 H 0.05 0.61 0.10 -0.55 8.40 8.62 3n4eA1 ALA 60 HA 0.04 -0.07 0.29 -0.75 4.34 3.85 3n4eA1 ALA 60 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3n4eA1 PRO 61 HA 0.02 0.04 0.33 -0.51 4.44 4.32 3n4eA1 PRO 61 HB2 0.07 0.07 -0.09 -0.04 2.28 2.29 3n4eA1 PRO 61 HB3 0.04 -0.02 0.06 -0.04 2.02 2.05 3n4eA1 PRO 61 HG2 0.04 0.24 -0.02 -0.04 2.03 2.25 3n4eA1 PRO 61 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 3n4eA1 PRO 61 HD2 0.06 0.04 -0.64 -0.04 3.68 3.11 3n4eA1 PRO 61 HD3 0.04 0.23 -0.01 -0.04 3.65 3.87 3n4eA1 PHE 62 H 0.20 0.21 -0.59 -0.55 8.34 7.60 3n4eA1 PHE 62 HA 0.00 0.09 0.58 -0.75 4.62 4.54 3n4eA1 PHE 62 HB2 0.01 -0.02 0.05 -0.04 3.15 3.15 3n4eA1 PHE 62 HB3 0.01 0.12 0.12 -0.04 3.06 3.27 3n4eA1 PHE 62 HD2 0.01 -0.00 -0.07 -0.04 7.28 7.17 3n4eA1 PHE 62 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 3n4eA1 PHE 62 HZ 0.01 -0.05 0.01 -0.04 7.32 7.24 3n4eA1 LEU 63 H 0.08 0.40 -0.04 -0.55 8.37 8.27 3n4eA1 LEU 63 HA -0.25 0.03 0.34 -0.75 4.35 3.71 3n4eA1 LEU 63 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 3n4eA1 LEU 63 HB3 -0.01 -0.13 -0.13 -0.04 1.64 1.33 3n4eA1 LEU 63 HG 0.20 0.15 -0.05 -0.04 1.64 1.90 3n4eA1 LEU 63 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.79 3n4eA1 LEU 63 HD23 0.13 -0.01 -0.14 -0.04 0.89 0.83 3n4eA1 GLU 64 H -0.04 0.49 -0.10 -0.55 8.60 8.40 3n4eA1 GLU 64 HA -0.06 -0.08 0.23 -0.75 4.29 3.63 3n4eA1 GLU 64 HB2 -0.03 0.08 0.04 -0.04 2.09 2.13 3n4eA1 GLU 64 HB3 -0.04 0.07 -0.08 -0.04 1.99 1.90 3n4eA1 GLU 64 HG2 -0.03 -0.16 -0.27 -0.04 2.34 1.84 3n4eA1 GLU 64 HG3 -0.02 0.16 0.03 -0.04 2.34 2.47 3n4eA1 GLY 65 H -0.06 0.70 0.32 -0.55 8.43 8.84 3n4eA1 GLY 65 HA2 -0.06 -0.06 0.40 -0.51 4.01 3.78 3n4eA1 GLY 65 HA3 -0.07 0.12 0.72 -0.51 4.01 4.27 3n4eA1 GLN 66 H -0.12 0.47 -0.05 -0.55 8.47 8.22 3n4eA1 GLN 66 HA -0.11 0.14 0.71 -0.75 4.36 4.34 3n4eA1 GLN 66 HB2 -0.18 0.12 0.07 -0.04 2.15 2.12 3n4eA1 GLN 66 HB3 -0.16 -0.17 0.11 -0.04 2.02 1.77 3n4eA1 GLN 66 HG2 -0.31 0.15 -0.21 -0.04 2.40 1.99 3n4eA1 GLN 66 HG3 -0.60 0.04 0.02 -0.04 2.39 1.81 3n4eA1 GLN 66 HE21 -0.15 -0.09 -0.02 -0.04 6.97 6.66 3n4eA1 GLN 66 HE22 -0.36 0.18 -0.02 -0.04 7.69 7.44 3n4eA1 GLU 67 H -0.08 0.14 0.14 -0.55 8.60 8.25 3n4eA1 GLU 67 HA -0.06 0.27 0.67 -0.75 4.29 4.42 3n4eA1 GLU 67 HB2 -0.06 -0.06 0.13 -0.04 2.09 2.06 3n4eA1 GLU 67 HB3 -0.05 -0.07 -0.02 -0.04 1.99 1.81 3n4eA1 GLU 67 HG2 -0.05 -0.00 -0.03 -0.04 2.34 2.21 3n4eA1 GLU 67 HG3 -0.05 -0.00 -0.00 -0.04 2.34 2.25 3n4eA1 VAL 68 H -0.05 0.55 0.25 -0.55 8.24 8.44 3n4eA1 VAL 68 HA -0.05 0.06 0.28 -0.75 4.13 3.67 3n4eA1 VAL 68 HB -0.06 0.01 0.05 -0.04 2.12 2.08 3n4eA1 VAL 68 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 3n4eA1 VAL 68 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 3n4eA1 LEU 69 H -0.05 0.14 -0.22 -0.55 8.37 7.70 3n4eA1 LEU 69 HA -0.04 0.11 0.37 -0.75 4.35 4.04 3n4eA1 LEU 69 HB2 -0.06 0.02 0.01 -0.04 1.64 1.57 3n4eA1 LEU 69 HB3 -0.07 0.04 0.10 -0.04 1.64 1.68 3n4eA1 LEU 69 HG -0.06 -0.08 0.02 -0.04 1.64 1.49 3n4eA1 LEU 69 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 3n4eA1 LEU 69 HD23 -0.09 0.02 0.01 -0.04 0.89 0.79 3n4eA1 ASP 70 H -0.06 0.46 -0.57 -0.55 8.40 7.69 3n4eA1 ASP 70 HA -0.13 0.13 0.68 -0.75 4.63 4.56 3n4eA1 ASP 70 HB2 -0.05 0.21 0.13 -0.04 2.71 2.96 3n4eA1 ASP 70 HB3 -0.04 -0.10 0.19 -0.04 2.70 2.71 3n4eA1 HIS 71 H -0.07 0.28 -0.58 -0.55 8.41 7.49 3n4eA1 HIS 71 HA -0.03 0.04 0.14 -0.75 4.63 4.03 3n4eA1 HIS 71 HB2 -0.09 -0.03 0.02 -0.04 3.26 3.12 3n4eA1 HIS 71 HB3 -0.19 0.18 0.10 -0.04 3.20 3.26 3n4eA1 HIS 71 HD2 -0.41 0.06 0.03 -0.04 6.97 6.60 3n4eA1 HIS 71 HE1 0.11 0.05 -0.01 -0.04 7.75 7.85 3n4eA1 ALA 72 H -0.74 0.16 -0.17 -0.55 8.40 7.10 3n4eA1 ALA 72 HA 0.06 0.08 0.34 -0.75 4.34 4.07 3n4eA1 ALA 72 HB3 -0.12 0.03 0.04 -0.04 1.41 1.32 3n4eA1 VAL 73 H -0.10 0.13 -0.11 -0.55 8.24 7.61 3n4eA1 VAL 73 HA 0.01 0.06 0.43 -0.75 4.13 3.88 3n4eA1 VAL 73 HB -0.03 0.06 0.15 -0.04 2.12 2.26 3n4eA1 VAL 73 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 3n4eA1 VAL 73 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 3n4eA1 LEU 74 H 0.03 0.63 -0.09 -0.55 8.37 8.40 3n4eA1 LEU 74 HA 0.27 0.01 0.31 -0.75 4.35 4.19 3n4eA1 LEU 74 HB2 0.10 0.06 -0.02 -0.04 1.64 1.73 3n4eA1 LEU 74 HB3 0.23 -0.01 -0.09 -0.04 1.64 1.73 3n4eA1 LEU 74 HG 0.01 0.09 -0.01 -0.04 1.64 1.68 3n4eA1 LEU 74 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3n4eA1 LEU 74 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 3n4eA1 LEU 75 H 0.10 0.49 -0.20 -0.55 8.37 8.22 3n4eA1 LEU 75 HA 0.10 0.06 0.41 -0.75 4.35 4.17 3n4eA1 LEU 75 HB2 0.13 0.06 0.08 -0.04 1.64 1.87 3n4eA1 LEU 75 HB3 0.10 -0.04 0.01 -0.04 1.64 1.67 3n4eA1 LEU 75 HG 0.13 0.08 -0.02 -0.04 1.64 1.79 3n4eA1 LEU 75 HD13 0.14 0.01 -0.13 -0.04 0.93 0.90 3n4eA1 LEU 75 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 3n4eA1 ASP 76 H 0.08 0.48 -0.07 -0.55 8.40 8.35 3n4eA1 ASP 76 HA 0.11 0.00 0.61 -0.75 4.63 4.60 3n4eA1 ASP 76 HB2 0.07 0.09 0.17 -0.04 2.71 3.00 3n4eA1 ASP 76 HB3 0.12 -0.07 -0.02 -0.04 2.70 2.69 3n4eA1 ARG 77 H 0.07 0.56 -0.25 -0.55 8.46 8.29 3n4eA1 ARG 77 HA 0.04 0.00 0.28 -0.75 4.34 3.91 3n4eA1 ARG 77 HB2 0.05 -0.07 0.04 -0.04 1.90 1.88 3n4eA1 ARG 77 HB3 0.09 0.19 0.12 -0.04 1.80 2.16 3n4eA1 ARG 77 HG2 -0.16 0.03 0.05 -0.04 1.67 1.55 3n4eA1 ARG 77 HG3 -0.13 -0.07 0.08 -0.04 1.67 1.52 3n4eA1 ARG 77 HD2 0.09 -0.02 0.01 -0.04 3.22 3.25 3n4eA1 ARG 77 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 3n4eA1 HIS 80 HA -0.02 -0.15 0.33 -0.75 4.63 4.04 3n4eA1 HIS 80 HB2 -0.03 0.14 -0.60 -0.04 3.26 2.74 3n4eA1 HIS 80 HB3 -0.02 -0.08 -0.06 -0.04 3.20 3.00 3n4eA1 HIS 80 HD2 -0.00 -0.05 0.03 -0.04 6.97 6.90 3n4eA1 HIS 80 HE1 0.02 -0.04 0.03 -0.04 7.75 7.71 3n4eA1 ARG 81 H -0.04 0.56 0.15 -0.55 8.46 8.58 3n4eA1 ARG 81 HA -0.02 0.09 0.81 -0.75 4.34 4.47 3n4eA1 ARG 81 HB2 -0.15 0.09 0.08 -0.04 1.90 1.87 3n4eA1 ARG 81 HB3 -0.09 -0.05 -0.02 -0.04 1.80 1.59 3n4eA1 ARG 81 HG2 -0.06 -0.05 0.09 -0.04 1.67 1.61 3n4eA1 ARG 81 HG3 -0.13 0.15 0.10 -0.04 1.67 1.75 3n4eA1 ARG 81 HD2 -0.22 0.02 0.01 -0.04 3.22 2.99 3n4eA1 ARG 81 HD3 -0.08 -0.05 0.03 -0.04 3.22 3.07 3n4eA1 LEU 82 H -0.06 0.28 -0.17 -0.55 8.37 7.88 3n4eA1 LEU 82 HA -0.04 0.15 0.53 -0.75 4.35 4.25 3n4eA1 LEU 82 HB2 -0.05 0.12 -0.05 -0.04 1.64 1.62 3n4eA1 LEU 82 HB3 -0.04 -0.10 0.02 -0.04 1.64 1.48 3n4eA1 LEU 82 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 3n4eA1 LEU 82 HD13 -0.06 0.03 -0.22 -0.04 0.93 0.64 3n4eA1 LEU 82 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 3n4eA1 VAL 83 H -0.04 0.29 -0.60 -0.55 8.24 7.34 3n4eA1 VAL 83 HA -0.06 0.03 0.09 -0.75 4.13 3.43 3n4eA1 VAL 83 HB -0.10 0.09 0.06 -0.04 2.12 2.13 3n4eA1 VAL 83 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.90 3n4eA1 VAL 83 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.82 3n4eA1 LYS 84 H -0.02 0.19 -0.35 -0.55 8.42 7.69 3n4eA1 LYS 84 HA -0.01 0.16 0.44 -0.75 4.32 4.15 3n4eA1 LYS 84 HB2 -0.01 0.04 -0.02 -0.04 1.87 1.84 3n4eA1 LYS 84 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.86 3n4eA1 LYS 84 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.28 3n4eA1 LYS 84 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 3n4eA1 LYS 84 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 3n4eA1 LYS 84 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 3n4eA1 LYS 84 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 3n4eA1 LYS 84 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3n4eA1 LEU 85 H -0.03 0.54 -0.45 -0.55 8.37 7.88 3n4eA1 LEU 85 HA -0.02 0.13 0.77 -0.75 4.35 4.48 3n4eA1 LEU 85 HB2 -0.03 0.13 0.05 -0.04 1.64 1.75 3n4eA1 LEU 85 HB3 -0.03 -0.11 0.11 -0.04 1.64 1.57 3n4eA1 LEU 85 HG -0.02 0.01 -0.03 -0.04 1.64 1.55 3n4eA1 LEU 85 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 3n4eA1 LEU 85 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 3n4eA1 GLY 86 H -0.03 0.47 -0.30 -0.55 8.43 8.03 3n4eA1 GLY 86 HA2 -0.02 0.04 0.28 -0.51 4.01 3.79 3n4eA1 GLY 86 HA3 -0.04 -0.02 0.58 -0.51 4.01 4.02 3n4eA1 PRO 87 HA -0.04 0.13 -0.04 -0.51 4.44 3.98 3n4eA1 PRO 87 HB2 -0.04 -0.06 -0.03 -0.04 2.28 2.11 3n4eA1 PRO 87 HB3 -0.05 0.12 -0.11 -0.04 2.02 1.95 3n4eA1 PRO 87 HG2 -0.02 0.00 -0.06 -0.04 2.03 1.91 3n4eA1 PRO 87 HG3 -0.06 0.09 -0.02 -0.04 2.03 1.99 3n4eA1 PRO 87 HD2 -0.01 0.02 0.39 -0.04 3.68 4.04 3n4eA1 PRO 87 HD3 -0.04 0.24 -0.07 -0.04 3.65 3.74 3n4eA1 GLU 88 H -0.03 0.17 -0.11 -0.55 8.60 8.08 3n4eA1 GLU 88 HA -0.11 0.06 0.37 -0.75 4.29 3.85 3n4eA1 GLU 88 HB2 -0.04 0.03 0.07 -0.04 2.09 2.10 3n4eA1 GLU 88 HB3 -0.14 0.03 -0.08 -0.04 1.99 1.76 3n4eA1 GLU 88 HG2 0.25 0.01 -0.01 -0.04 2.34 2.55 3n4eA1 GLU 88 HG3 0.16 -0.03 -0.03 -0.04 2.34 2.40 3n4eA1 GLY 89 H -0.81 0.22 0.19 -0.55 8.43 7.49 3n4eA1 GLY 89 HA2 -0.75 0.08 0.39 -0.51 4.01 3.22 3n4eA1 GLY 89 HA3 -0.44 0.10 0.68 -0.51 4.01 3.85 3n4eA1 ILE 90 H -0.15 0.28 0.17 -0.55 8.25 8.00 3n4eA1 ILE 90 HA -0.06 0.00 0.42 -0.75 4.18 3.79 3n4eA1 ILE 90 HB -0.06 0.11 0.10 -0.04 1.89 2.00 3n4eA1 ILE 90 HG12 -0.03 -0.16 -0.01 -0.04 1.49 1.25 3n4eA1 ILE 90 HG13 -0.06 -0.02 0.08 -0.04 1.21 1.18 3n4eA1 ILE 90 HG23 -0.03 -0.01 -0.35 -0.04 0.93 0.50 3n4eA1 ILE 90 HD13 -0.03 0.03 0.03 -0.04 0.88 0.87 3n4eA1 ALA 91 H -0.08 0.24 -0.30 -0.55 8.40 7.72 3n4eA1 ALA 91 HA -0.02 0.05 0.34 -0.75 4.34 3.95 3n4eA1 ALA 91 HB3 -0.04 0.06 -0.01 -0.04 1.41 1.39 3n4eA1 THR 92 H -0.06 0.29 -0.11 -0.55 8.28 7.85 3n4eA1 THR 92 HA 0.02 0.06 0.43 -0.75 4.39 4.14 3n4eA1 THR 92 HB 0.09 0.12 0.34 -0.04 4.32 4.83 3n4eA1 THR 92 HG23 0.03 0.06 -0.06 -0.04 1.22 1.22 3n4eA1 ALA 93 H -0.03 0.54 -0.08 -0.55 8.40 8.29 3n4eA1 ALA 93 HA 0.06 0.00 0.45 -0.75 4.34 4.10 3n4eA1 ALA 93 HB3 0.01 -0.04 0.23 -0.04 1.41 1.57 3n4eA1 ALA 94 H 0.01 0.45 -0.21 -0.55 8.40 8.10 3n4eA1 ALA 94 HA 0.04 -0.04 0.44 -0.75 4.34 4.02 3n4eA1 ALA 94 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 3n4eA1 LEU 95 H 0.03 0.54 -0.17 -0.55 8.37 8.23 3n4eA1 LEU 95 HA 0.06 0.01 0.47 -0.75 4.35 4.15 3n4eA1 LEU 95 HB2 0.05 0.10 0.07 -0.04 1.64 1.82 3n4eA1 LEU 95 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 3n4eA1 LEU 95 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 3n4eA1 LEU 95 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 3n4eA1 LEU 95 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 3n4eA1 ALA 96 H 0.07 0.63 -0.26 -0.55 8.40 8.30 3n4eA1 ALA 96 HA 0.11 -0.00 0.31 -0.75 4.34 4.00 3n4eA1 ALA 96 HB3 0.09 0.13 0.02 -0.04 1.41 1.61 3n4eA1 ALA 97 H 0.08 0.62 -0.20 -0.55 8.40 8.35 3n4eA1 ALA 97 HA 0.13 -0.10 0.32 -0.75 4.34 3.93 3n4eA1 ALA 97 HB3 0.10 0.03 -0.25 -0.04 1.41 1.26 3n4eA1 CYS 98 H 0.09 0.48 -0.28 -0.55 8.50 8.24 3n4eA1 CYS 98 HA 0.08 -0.03 0.38 -0.75 4.58 4.26 3n4eA1 CYS 98 HB2 0.09 0.15 0.08 -0.04 2.97 3.25 3n4eA1 CYS 98 HB3 0.08 -0.04 -0.04 -0.04 2.97 2.93 3n4eA1 ASP 99 H 0.12 0.60 -0.24 -0.55 8.40 8.34 3n4eA1 ASP 99 HA 0.17 0.01 0.37 -0.75 4.63 4.42 3n4eA1 ASP 99 HB2 0.18 0.10 0.07 -0.04 2.71 3.03 3n4eA1 ASP 99 HB3 0.17 0.11 0.21 -0.04 2.70 3.15 3n4eA1 ILE 100 H 0.15 0.65 -0.03 -0.55 8.25 8.48 3n4eA1 ILE 100 HA 0.20 -0.03 0.51 -0.75 4.18 4.10 3n4eA1 ILE 100 HB 0.15 -0.01 0.30 -0.04 1.89 2.29 3n4eA1 ILE 100 HG12 0.07 -0.05 0.10 -0.04 1.49 1.56 3n4eA1 ILE 100 HG13 0.12 0.10 0.21 -0.04 1.21 1.60 3n4eA1 ILE 100 HG23 0.14 0.05 0.05 -0.04 0.93 1.13 3n4eA1 ILE 100 HD13 0.11 0.02 -0.04 -0.04 0.88 0.93 3n4eA1 ALA 101 H 0.13 0.51 -0.17 -0.55 8.40 8.32 3n4eA1 ALA 101 HA 0.10 0.01 -0.03 -0.75 4.34 3.67 3n4eA1 ALA 101 HB3 0.03 0.03 -0.11 -0.04 1.41 1.31 3n4eA1 LEU 102 H 0.05 0.68 -0.15 -0.55 8.37 8.41 3n4eA1 LEU 102 HA -0.05 -0.04 0.45 -0.75 4.35 3.96 3n4eA1 LEU 102 HB2 -0.05 0.11 0.14 -0.04 1.64 1.79 3n4eA1 LEU 102 HB3 -0.12 0.02 0.07 -0.04 1.64 1.58 3n4eA1 LEU 102 HG 0.02 0.13 0.03 -0.04 1.64 1.78 3n4eA1 LEU 102 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 3n4eA1 LEU 102 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3n4eA1 TRP 103 H 0.15 0.57 -0.10 -0.55 7.97 8.05 3n4eA1 TRP 103 HA -0.19 0.04 0.57 -0.75 4.62 4.28 3n4eA1 TRP 103 HB2 -0.08 0.11 0.24 -0.04 3.23 3.47 3n4eA1 TRP 103 HB3 -0.10 -0.03 0.01 -0.04 3.23 3.06 3n4eA1 TRP 103 HD1 -0.12 0.15 0.02 -0.04 7.22 7.23 3n4eA1 TRP 103 HE1 -0.03 -0.07 0.00 -0.04 10.20 10.06 3n4eA1 TRP 103 HE3 -0.10 -0.07 0.03 -0.04 7.59 7.40 3n4eA1 TRP 103 HZ2 0.14 0.03 -0.05 -0.04 7.44 7.51 3n4eA1 TRP 103 HZ3 -0.03 0.04 -0.06 -0.04 7.13 7.04 3n4eA1 TRP 103 HH2 0.05 0.11 -0.08 -0.04 7.19 7.22 3n4eA1 ASP 104 H 0.14 0.58 -0.10 -0.55 8.40 8.48 3n4eA1 ASP 104 HA 0.09 -0.13 0.57 -0.75 4.63 4.40 3n4eA1 ASP 104 HB2 0.13 0.26 0.32 -0.04 2.71 3.37 3n4eA1 ASP 104 HB3 0.07 0.04 0.36 -0.04 2.70 3.13 3n4eA1 LEU 105 H 0.00 0.53 -0.04 -0.55 8.37 8.32 3n4eA1 LEU 105 HA -0.02 0.02 0.35 -0.75 4.35 3.95 3n4eA1 LEU 105 HB2 -0.06 0.13 0.16 -0.04 1.64 1.84 3n4eA1 LEU 105 HB3 -0.06 -0.06 -0.11 -0.04 1.64 1.38 3n4eA1 LEU 105 HG -0.06 0.02 -0.01 -0.04 1.64 1.54 3n4eA1 LEU 105 HD13 -0.07 0.00 -0.19 -0.04 0.93 0.63 3n4eA1 LEU 105 HD23 -0.06 0.02 -0.33 -0.04 0.89 0.48 3n4eA1 LYS 106 H -0.10 0.81 -0.04 -0.55 8.42 8.52 3n4eA1 LYS 106 HA -0.10 -0.05 0.38 -0.75 4.32 3.79 3n4eA1 LYS 106 HB2 -0.36 0.05 0.10 -0.04 1.87 1.62 3n4eA1 LYS 106 HB3 -0.25 0.10 0.22 -0.04 1.79 1.83 3n4eA1 LYS 106 HG2 -0.16 0.04 -0.17 -0.04 1.46 1.13 3n4eA1 LYS 106 HG3 -0.18 -0.07 0.02 -0.04 1.46 1.19 3n4eA1 LYS 106 HD2 -0.55 -0.04 0.01 -0.04 1.69 1.06 3n4eA1 LYS 106 HD3 -1.58 -0.01 0.01 -0.04 1.68 0.05 3n4eA1 LYS 106 HE2 -0.24 0.05 -0.02 -0.04 2.99 2.73 3n4eA1 LYS 106 HE3 -0.18 -0.02 0.00 -0.04 2.99 2.76 3n4eA1 GLY 107 H 0.03 0.56 -0.24 -0.55 8.43 8.24 3n4eA1 GLY 107 HA2 0.03 0.05 0.38 -0.51 4.01 3.97 3n4eA1 GLY 107 HA3 0.05 -0.01 0.41 -0.51 4.01 3.96 3n4eA1 LYS 108 H 0.01 0.49 -0.07 -0.55 8.42 8.31 3n4eA1 LYS 108 HA 0.02 0.03 0.50 -0.75 4.32 4.11 3n4eA1 LYS 108 HB2 0.00 0.04 0.17 -0.04 1.87 2.04 3n4eA1 LYS 108 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.70 3n4eA1 LYS 108 HG2 0.04 0.00 -0.06 -0.04 1.46 1.40 3n4eA1 LYS 108 HG3 0.04 0.07 -0.06 -0.04 1.46 1.47 3n4eA1 LYS 108 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 3n4eA1 LYS 108 HD3 0.03 -0.07 0.04 -0.04 1.68 1.64 3n4eA1 LYS 108 HE2 0.07 0.01 0.03 -0.04 2.99 3.06 3n4eA1 LYS 108 HE3 0.09 -0.12 0.07 -0.04 2.99 2.98 3n4eA1 LEU 109 H -0.02 0.75 -0.01 -0.55 8.37 8.54 3n4eA1 LEU 109 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 3n4eA1 LEU 109 HB2 -0.03 -0.13 0.08 -0.04 1.64 1.52 3n4eA1 LEU 109 HB3 -0.04 0.13 0.16 -0.04 1.64 1.86 3n4eA1 LEU 109 HG -0.03 0.11 -0.30 -0.04 1.64 1.38 3n4eA1 LEU 109 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.87 3n4eA1 LEU 109 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.77 3n4eA1 LEU 110 H -0.01 0.45 -0.17 -0.55 8.37 8.09 3n4eA1 LEU 110 HA -0.01 0.07 0.53 -0.75 4.35 4.18 3n4eA1 LEU 110 HB2 -0.01 0.05 0.09 -0.04 1.64 1.74 3n4eA1 LEU 110 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 3n4eA1 LEU 110 HG -0.04 0.08 0.07 -0.04 1.64 1.72 3n4eA1 LEU 110 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 3n4eA1 LEU 110 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 3n4eA1 GLY 111 H -0.00 0.23 -0.42 -0.55 8.43 7.69 3n4eA1 GLY 111 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 3n4eA1 GLY 111 HA3 -0.00 0.02 0.46 -0.51 4.01 3.98 3n4eA1 GLN 112 H 0.00 0.44 0.11 -0.55 8.47 8.48 3n4eA1 GLN 112 HA -0.03 0.26 0.95 -0.75 4.36 4.79 3n4eA1 GLN 112 HB2 -0.01 -0.10 -0.13 -0.04 2.15 1.88 3n4eA1 GLN 112 HB3 -0.06 0.05 -0.06 -0.04 2.02 1.90 3n4eA1 GLN 112 HG2 -0.01 0.10 -0.51 -0.04 2.40 1.94 3n4eA1 GLN 112 HG3 -0.02 -0.02 -0.16 -0.04 2.39 2.14 3n4eA1 GLN 112 HE21 -0.02 -0.08 0.00 -0.04 6.97 6.84 3n4eA1 GLN 112 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.60 3n4eA1 PRO 113 HA 0.03 0.29 0.74 -0.51 4.44 5.00 3n4eA1 PRO 113 HB2 0.03 -0.13 -0.01 -0.04 2.28 2.12 3n4eA1 PRO 113 HB3 0.14 0.22 -0.06 -0.04 2.02 2.28 3n4eA1 PRO 113 HG2 -0.54 -0.12 0.04 -0.04 2.03 1.36 3n4eA1 PRO 113 HG3 -0.09 0.06 0.04 -0.04 2.03 1.99 3n4eA1 PRO 113 HD2 -0.12 0.06 0.19 -0.04 3.68 3.77 3n4eA1 PRO 113 HD3 -0.03 0.32 -0.02 -0.04 3.65 3.87 3n4eA1 ILE 114 H -0.21 0.56 0.17 -0.55 8.25 8.22 3n4eA1 ILE 114 HA 0.04 0.04 0.30 -0.75 4.18 3.80 3n4eA1 ILE 114 HB -0.89 0.06 0.07 -0.04 1.89 1.09 3n4eA1 ILE 114 HG12 0.21 0.02 -0.05 -0.04 1.49 1.63 3n4eA1 ILE 114 HG13 -0.08 0.00 -0.09 -0.04 1.21 1.01 3n4eA1 ILE 114 HG23 -0.37 0.01 -0.16 -0.04 0.93 0.36 3n4eA1 ILE 114 HD13 -0.11 -0.02 -0.23 -0.04 0.88 0.48 3n4eA1 TYR 115 H 0.49 0.16 -0.19 -0.55 8.29 8.20 3n4eA1 TYR 115 HA 0.04 0.15 0.25 -0.75 4.56 4.24 3n4eA1 TYR 115 HB2 0.04 0.17 -0.04 -0.04 3.06 3.19 3n4eA1 TYR 115 HB3 0.24 -0.01 0.09 -0.04 2.98 3.26 3n4eA1 TYR 115 HD2 0.05 -0.04 -0.25 -0.04 7.15 6.87 3n4eA1 TYR 115 HE2 0.00 0.06 -0.12 -0.04 6.85 6.75 3n4eA1 LYS 116 H -0.49 0.26 -0.43 -0.55 8.42 7.20 3n4eA1 LYS 116 HA -0.15 0.03 0.55 -0.75 4.32 4.00 3n4eA1 LYS 116 HB2 -0.27 0.16 0.05 -0.04 1.87 1.78 3n4eA1 LYS 116 HB3 -0.15 -0.01 0.06 -0.04 1.79 1.65 3n4eA1 LYS 116 HG2 -1.10 -0.07 -0.08 -0.04 1.46 0.16 3n4eA1 LYS 116 HG3 -0.38 0.04 0.02 -0.04 1.46 1.09 3n4eA1 LYS 116 HD2 -0.10 0.01 0.02 -0.04 1.69 1.57 3n4eA1 LYS 116 HD3 -0.10 -0.01 0.00 -0.04 1.68 1.53 3n4eA1 LYS 116 HE2 0.14 -0.01 -0.04 -0.04 2.99 3.04 3n4eA1 LYS 116 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 3n4eA1 LEU 117 H -0.00 0.45 -0.27 -0.55 8.37 8.00 3n4eA1 LEU 117 HA 0.06 0.12 0.80 -0.75 4.35 4.58 3n4eA1 LEU 117 HB2 0.33 0.11 0.08 -0.04 1.64 2.11 3n4eA1 LEU 117 HB3 0.28 -0.07 0.07 -0.04 1.64 1.88 3n4eA1 LEU 117 HG 0.06 0.10 -0.19 -0.04 1.64 1.56 3n4eA1 LEU 117 HD13 0.16 -0.04 -0.13 -0.04 0.93 0.89 3n4eA1 LEU 117 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 3n4eA1 LEU 118 H 0.04 0.22 -0.30 -0.55 8.37 7.78 3n4eA1 LEU 118 HA 0.07 0.10 0.60 -0.75 4.35 4.37 3n4eA1 LEU 118 HB2 0.02 0.07 0.08 -0.04 1.64 1.78 3n4eA1 LEU 118 HB3 -0.01 0.04 0.15 -0.04 1.64 1.79 3n4eA1 LEU 118 HG -0.22 0.04 -0.12 -0.04 1.64 1.30 3n4eA1 LEU 118 HD13 -0.25 -0.02 -0.15 -0.04 0.93 0.48 3n4eA1 LEU 118 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 3n4eA1 GLY 119 H 0.02 0.09 -0.55 -0.55 8.43 7.44 3n4eA1 GLY 119 HA2 -0.00 -0.05 0.22 -0.51 4.01 3.66 3n4eA1 GLY 119 HA3 -0.00 0.16 0.69 -0.51 4.01 4.36 3n4eA1 GLY 120 H 0.05 0.40 0.02 -0.55 8.43 8.35 3n4eA1 GLY 120 HA2 0.12 -0.10 0.19 -0.51 4.01 3.71 3n4eA1 GLY 120 HA3 -0.05 0.14 0.61 -0.51 4.01 4.20 3n4eA1 ALA 121 H 0.02 0.09 0.06 -0.55 8.40 8.03 3n4eA1 ALA 121 HA -0.06 0.35 0.85 -0.75 4.34 4.72 3n4eA1 ALA 121 HB3 -0.31 -0.00 -0.08 -0.04 1.41 0.98 3n4eA1 TRP 122 H 0.13 0.71 0.34 -0.55 7.97 8.60 3n4eA1 TRP 122 HA -0.03 0.01 0.68 -0.75 4.62 4.53 3n4eA1 TRP 122 HB2 -0.04 0.16 0.12 -0.04 3.23 3.43 3n4eA1 TRP 122 HB3 -0.03 -0.07 0.04 -0.04 3.23 3.13 3n4eA1 TRP 122 HD1 -0.05 0.01 -0.22 -0.04 7.22 6.91 3n4eA1 TRP 122 HE1 -0.09 0.13 -0.07 -0.04 10.20 10.13 3n4eA1 TRP 122 HE3 -0.02 -0.03 0.03 -0.04 7.59 7.53 3n4eA1 TRP 122 HZ2 -0.09 -0.02 -0.04 -0.04 7.44 7.26 3n4eA1 TRP 122 HZ3 -0.01 -0.08 -0.01 -0.04 7.13 6.99 3n4eA1 TRP 122 HH2 -0.04 -0.07 -0.03 -0.04 7.19 7.01 3n4eA1 ARG 123 H 0.06 0.36 0.09 -0.55 8.46 8.42 3n4eA1 ARG 123 HA 0.01 0.05 0.56 -0.75 4.34 4.21 3n4eA1 ARG 123 HB2 0.02 -0.07 0.14 -0.04 1.90 1.95 3n4eA1 ARG 123 HB3 0.08 0.11 -0.17 -0.04 1.80 1.79 3n4eA1 ARG 123 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.60 3n4eA1 ARG 123 HG3 0.03 0.10 -0.18 -0.04 1.67 1.58 3n4eA1 ARG 123 HD2 0.04 0.01 -0.01 -0.04 3.22 3.23 3n4eA1 ARG 123 HD3 0.08 -0.01 -0.10 -0.04 3.22 3.15 3n4eA1 THR 124 H -0.05 0.11 0.13 -0.55 8.28 7.92 3n4eA1 THR 124 HA -0.19 0.22 0.93 -0.75 4.39 4.60 3n4eA1 THR 124 HB -0.13 0.18 0.20 -0.04 4.32 4.52 3n4eA1 THR 124 HG23 -0.21 -0.00 -0.17 -0.04 1.22 0.80 3n4eA1 ARG 125 H -0.03 0.09 0.07 -0.55 8.46 8.03 3n4eA1 ARG 125 HA 0.00 0.29 0.86 -0.75 4.34 4.74 3n4eA1 ARG 125 HB2 -0.11 -0.02 0.13 -0.04 1.90 1.86 3n4eA1 ARG 125 HB3 -0.13 0.05 -0.05 -0.04 1.80 1.63 3n4eA1 ARG 125 HG2 -0.05 0.09 -0.19 -0.04 1.67 1.48 3n4eA1 ARG 125 HG3 -0.08 -0.06 -0.07 -0.04 1.67 1.42 3n4eA1 ARG 125 HD2 -0.08 -0.05 -0.05 -0.04 3.22 3.00 3n4eA1 ARG 125 HD3 -0.18 0.02 -0.05 -0.04 3.22 2.97 3n4eA1 LEU 126 H 0.10 0.70 0.22 -0.55 8.37 8.84 3n4eA1 LEU 126 HA 0.09 0.26 0.87 -0.75 4.35 4.81 3n4eA1 LEU 126 HB2 0.10 -0.10 0.09 -0.04 1.64 1.69 3n4eA1 LEU 126 HB3 0.06 0.10 -0.00 -0.04 1.64 1.76 3n4eA1 LEU 126 HG 0.01 0.10 -0.22 -0.04 1.64 1.49 3n4eA1 LEU 126 HD13 -0.07 -0.05 -0.34 -0.04 0.93 0.42 3n4eA1 LEU 126 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.66 3n4eA1 PRO 127 HA -0.76 0.27 0.66 -0.51 4.44 4.10 3n4eA1 PRO 127 HB2 -0.19 0.01 0.09 -0.04 2.28 2.14 3n4eA1 PRO 127 HB3 -0.47 0.05 0.15 -0.04 2.02 1.71 3n4eA1 PRO 127 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 3n4eA1 PRO 127 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 3n4eA1 PRO 127 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 3n4eA1 PRO 127 HD3 0.12 0.20 0.21 -0.04 3.65 4.13 3n4eA1 CYS 128 H -0.37 0.55 0.40 -0.55 8.50 8.52 3n4eA1 CYS 128 HA -0.06 0.19 0.95 -0.75 4.58 4.91 3n4eA1 CYS 128 HB2 -0.32 0.03 -0.00 -0.04 2.97 2.64 3n4eA1 CYS 128 HB3 -1.09 -0.04 -0.13 -0.04 2.97 1.67 3n4eA1 TYR 129 H -0.11 0.71 0.18 -0.55 8.29 8.51 3n4eA1 TYR 129 HA -0.02 0.15 0.64 -0.75 4.56 4.58 3n4eA1 TYR 129 HB2 0.13 -0.01 -0.29 -0.04 3.06 2.85 3n4eA1 TYR 129 HB3 0.07 0.05 -0.21 -0.04 2.98 2.86 3n4eA1 TYR 129 HD2 0.10 0.05 -0.62 -0.04 7.15 6.64 3n4eA1 TYR 129 HE2 0.11 0.05 -0.26 -0.04 6.85 6.71 3n4eA1 SER 130 H 0.16 0.48 0.23 -0.55 8.46 8.79 3n4eA1 SER 130 HA 0.02 0.20 0.71 -0.75 4.49 4.66 3n4eA1 SER 130 HB2 0.08 -0.02 0.21 -0.04 3.95 4.18 3n4eA1 SER 130 HB3 0.08 -0.04 -0.04 -0.04 3.93 3.89 3n4eA1 SER 131 H 0.02 0.86 0.29 -0.55 8.46 9.08 3n4eA1 SER 131 HA 0.23 0.17 0.78 -0.75 4.49 4.92 3n4eA1 SER 131 HB2 -0.04 0.02 -0.13 -0.04 3.95 3.75 3n4eA1 SER 131 HB3 0.01 -0.06 -0.11 -0.04 3.93 3.73 3n4eA1 ILE 132 H 0.11 0.77 0.30 -0.55 8.25 8.87 3n4eA1 ILE 132 HA 0.06 0.06 0.65 -0.75 4.18 4.19 3n4eA1 ILE 132 HB 0.04 0.01 0.18 -0.04 1.89 2.07 3n4eA1 ILE 132 HG12 0.07 -0.01 -0.23 -0.04 1.49 1.28 3n4eA1 ILE 132 HG13 0.09 0.05 -0.46 -0.04 1.21 0.84 3n4eA1 ILE 132 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 3n4eA1 ILE 132 HD13 0.05 0.00 -0.07 -0.04 0.88 0.81 3n4eA1 GLY 133 H 0.03 0.12 0.17 -0.55 8.43 8.20 3n4eA1 GLY 133 HA2 0.01 0.06 0.52 -0.51 4.01 4.09 3n4eA1 GLY 133 HA3 0.02 -0.00 0.26 -0.51 4.01 3.78 3n4eA1 GLY 134 H -0.04 0.04 -0.10 -0.55 8.43 7.79 3n4eA1 GLY 134 HA2 -0.09 0.07 0.30 -0.51 4.01 3.78 3n4eA1 GLY 134 HA3 -0.08 0.08 0.32 -0.51 4.01 3.81 3n4eA1 ASN 135 H -0.35 0.28 0.09 -0.55 8.53 8.01 3n4eA1 ASN 135 HA -0.42 0.13 0.62 -0.75 4.76 4.33 3n4eA1 ASN 135 HB2 -1.26 0.10 -0.07 -0.04 2.88 1.62 3n4eA1 ASN 135 HB3 -1.24 -0.04 -0.02 -0.04 2.79 1.44 3n4eA1 ASN 135 HD21 -0.10 0.06 -0.02 -0.04 7.03 6.93 3n4eA1 ASN 135 HD22 -0.19 0.11 0.02 -0.04 7.74 7.63 3n4eA1 ALA 136 H -0.51 0.39 0.09 -0.55 8.40 7.83 3n4eA1 ALA 136 HA -0.44 0.07 0.58 -0.75 4.34 3.80 3n4eA1 ALA 136 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.34 3n4eA1 ALA 137 H -0.18 0.12 -0.31 -0.55 8.40 7.49 3n4eA1 ALA 137 HA -0.06 0.10 0.44 -0.75 4.34 4.06 3n4eA1 ALA 137 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 3n4eA1 ARG 138 H -0.21 0.09 -0.46 -0.55 8.46 7.32 3n4eA1 ARG 138 HA -0.08 0.05 0.63 -0.75 4.34 4.18 3n4eA1 ARG 138 HB2 -0.22 0.06 0.06 -0.04 1.90 1.76 3n4eA1 ARG 138 HB3 -0.11 -0.02 -0.01 -0.04 1.80 1.61 3n4eA1 ARG 138 HG2 -0.09 -0.07 -0.03 -0.04 1.67 1.44 3n4eA1 ARG 138 HG3 -0.14 0.27 0.07 -0.04 1.67 1.82 3n4eA1 ARG 138 HD2 -0.16 -0.00 -0.14 -0.04 3.22 2.88 3n4eA1 ARG 138 HD3 -0.09 -0.11 -0.46 -0.04 3.22 2.51 3n4eA1 SER 139 H -0.05 0.06 0.16 -0.55 8.46 8.09 3n4eA1 SER 139 HA -0.02 0.21 0.70 -0.75 4.49 4.63 3n4eA1 SER 139 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 3n4eA1 SER 139 HB3 -0.02 0.13 0.13 -0.04 3.93 4.13 3n4eA1 VAL 140 H -0.00 0.18 0.13 -0.55 8.24 8.00 3n4eA1 VAL 140 HA 0.00 0.14 0.37 -0.75 4.13 3.89 3n4eA1 VAL 140 HB 0.01 -0.05 0.13 -0.04 2.12 2.18 3n4eA1 VAL 140 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 3n4eA1 VAL 140 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 3n4eA1 ASP 141 H -0.01 0.09 -0.11 -0.55 8.40 7.83 3n4eA1 ASP 141 HA -0.00 0.13 0.35 -0.75 4.63 4.36 3n4eA1 ASP 141 HB2 -0.00 0.07 0.04 -0.04 2.71 2.78 3n4eA1 ASP 141 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 3n4eA1 GLU 142 H -0.03 0.06 -0.36 -0.55 8.60 7.73 3n4eA1 GLU 142 HA -0.03 0.08 0.48 -0.75 4.29 4.07 3n4eA1 GLU 142 HB2 -0.05 0.03 0.13 -0.04 2.09 2.16 3n4eA1 GLU 142 HB3 -0.05 0.07 0.02 -0.04 1.99 1.99 3n4eA1 GLU 142 HG2 -0.03 0.07 0.02 -0.04 2.34 2.36 3n4eA1 GLU 142 HG3 -0.02 -0.10 0.00 -0.04 2.34 2.18 3n4eA1 VAL 143 H -0.05 0.49 -0.16 -0.55 8.24 7.97 3n4eA1 VAL 143 HA -0.09 0.05 0.40 -0.75 4.13 3.74 3n4eA1 VAL 143 HB -0.03 0.11 0.15 -0.04 2.12 2.31 3n4eA1 VAL 143 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.75 3n4eA1 VAL 143 HG23 -0.18 0.06 -0.06 -0.04 0.95 0.72 3n4eA1 VAL 144 H -0.01 0.47 -0.12 -0.55 8.24 8.03 3n4eA1 VAL 144 HA 0.01 0.05 0.27 -0.75 4.13 3.71 3n4eA1 VAL 144 HB 0.00 0.02 0.13 -0.04 2.12 2.23 3n4eA1 VAL 144 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 3n4eA1 VAL 144 HG23 0.02 0.04 -0.07 -0.04 0.95 0.91 3n4eA1 ARG 145 H -0.01 0.52 -0.19 -0.55 8.46 8.23 3n4eA1 ARG 145 HA -0.00 0.02 0.37 -0.75 4.34 3.97 3n4eA1 ARG 145 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 3n4eA1 ARG 145 HB3 -0.01 0.05 0.15 -0.04 1.80 1.95 3n4eA1 ARG 145 HG2 -0.01 -0.00 -0.14 -0.04 1.67 1.48 3n4eA1 ARG 145 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 3n4eA1 ARG 145 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 3n4eA1 ARG 145 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3n4eA1 GLU 146 H -0.02 0.51 -0.22 -0.55 8.60 8.33 3n4eA1 GLU 146 HA -0.00 -0.01 0.47 -0.75 4.29 4.00 3n4eA1 GLU 146 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 3n4eA1 GLU 146 HB3 -0.03 0.14 0.15 -0.04 1.99 2.21 3n4eA1 GLU 146 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 3n4eA1 GLU 146 HG3 0.00 -0.01 -0.15 -0.04 2.34 2.14 3n4eA1 VAL 147 H 0.00 0.58 -0.04 -0.55 8.24 8.23 3n4eA1 VAL 147 HA 0.02 -0.01 0.50 -0.75 4.13 3.89 3n4eA1 VAL 147 HB 0.02 0.09 0.10 -0.04 2.12 2.28 3n4eA1 VAL 147 HG13 0.02 0.00 -0.08 -0.04 0.97 0.88 3n4eA1 VAL 147 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 3n4eA1 ALA 148 H 0.01 0.64 -0.10 -0.55 8.40 8.40 3n4eA1 ALA 148 HA 0.01 0.05 0.43 -0.75 4.34 4.08 3n4eA1 ALA 148 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 3n4eA1 ARG 149 H 0.01 0.56 -0.12 -0.55 8.46 8.36 3n4eA1 ARG 149 HA 0.02 -0.00 0.36 -0.75 4.34 3.96 3n4eA1 ARG 149 HB2 0.00 0.12 0.18 -0.04 1.90 2.16 3n4eA1 ARG 149 HB3 0.01 0.04 0.19 -0.04 1.80 2.00 3n4eA1 ARG 149 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.57 3n4eA1 ARG 149 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 3n4eA1 ARG 149 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3n4eA1 ARG 149 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 3n4eA1 ARG 150 H 0.04 0.57 -0.04 -0.55 8.46 8.47 3n4eA1 ARG 150 HA 0.10 0.01 0.43 -0.75 4.34 4.12 3n4eA1 ARG 150 HB2 0.07 0.09 0.12 -0.04 1.90 2.13 3n4eA1 ARG 150 HB3 0.12 -0.02 0.00 -0.04 1.80 1.86 3n4eA1 ARG 150 HG2 0.09 -0.05 -0.01 -0.04 1.67 1.66 3n4eA1 ARG 150 HG3 0.05 0.14 0.08 -0.04 1.67 1.90 3n4eA1 ARG 150 HD2 0.09 -0.12 0.01 -0.04 3.22 3.15 3n4eA1 ARG 150 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.20 3n4eA1 VAL 151 H 0.04 0.62 -0.02 -0.55 8.24 8.33 3n4eA1 VAL 151 HA 0.02 -0.00 0.47 -0.75 4.13 3.87 3n4eA1 VAL 151 HB 0.02 0.16 0.15 -0.04 2.12 2.40 3n4eA1 VAL 151 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 3n4eA1 VAL 151 HG23 0.02 -0.01 0.03 -0.04 0.95 0.94 3n4eA1 GLU 152 H 0.03 0.49 -0.31 -0.55 8.60 8.27 3n4eA1 GLU 152 HA 0.02 0.02 0.46 -0.75 4.29 4.03 3n4eA1 GLU 152 HB2 0.02 0.22 0.17 -0.04 2.09 2.45 3n4eA1 GLU 152 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 3n4eA1 GLU 152 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 3n4eA1 GLU 152 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 3n4eA1 ALA 153 H 0.06 0.41 -0.00 -0.55 8.40 8.32 3n4eA1 ALA 153 HA 0.07 0.01 0.42 -0.75 4.34 4.08 3n4eA1 ALA 153 HB3 0.14 -0.03 0.11 -0.04 1.41 1.60 3n4eA1 GLU 154 H 0.05 0.44 -0.20 -0.55 8.60 8.34 3n4eA1 GLU 154 HA -0.04 0.16 0.65 -0.75 4.29 4.31 3n4eA1 GLU 154 HB2 0.00 0.08 -0.02 -0.04 2.09 2.10 3n4eA1 GLU 154 HB3 -0.14 -0.07 -0.06 -0.04 1.99 1.68 3n4eA1 GLU 154 HG2 -0.07 -0.01 -0.11 -0.04 2.34 2.12 3n4eA1 GLU 154 HG3 0.22 -0.08 -0.20 -0.04 2.34 2.24 3n4eA1 GLN 155 H -0.00 0.44 -0.03 -0.55 8.47 8.33 3n4eA1 GLN 155 HA -0.02 0.12 0.37 -0.75 4.36 4.08 3n4eA1 GLN 155 HB2 -0.04 -0.07 -0.11 -0.04 2.15 1.88 3n4eA1 GLN 155 HB3 -0.03 -0.00 0.14 -0.04 2.02 2.10 3n4eA1 GLN 155 HG2 -0.00 0.04 0.04 -0.04 2.40 2.44 3n4eA1 GLN 155 HG3 -0.01 0.08 -0.13 -0.04 2.39 2.29 3n4eA1 GLN 155 HE21 -0.00 -0.07 0.01 -0.04 6.97 6.87 3n4eA1 GLN 155 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 3n4eA1 PRO 156 HA -0.13 0.14 0.29 -0.51 4.44 4.24 3n4eA1 PRO 156 HB2 0.03 0.08 0.20 -0.04 2.28 2.55 3n4eA1 PRO 156 HB3 -0.05 -0.07 -0.13 -0.04 2.02 1.73 3n4eA1 PRO 156 HG2 0.01 0.07 -0.07 -0.04 2.03 2.01 3n4eA1 PRO 156 HG3 0.02 -0.10 0.03 -0.04 2.03 1.94 3n4eA1 PRO 156 HD2 -0.01 0.10 0.13 -0.04 3.68 3.87 3n4eA1 PRO 156 HD3 -0.01 0.00 0.00 -0.04 3.65 3.60 3n4eA1 ALA 157 H -0.08 0.62 0.42 -0.55 8.40 8.82 3n4eA1 ALA 157 HA -0.03 0.10 0.71 -0.75 4.34 4.37 3n4eA1 ALA 157 HB3 -0.06 0.00 0.15 -0.04 1.41 1.46 3n4eA1 ALA 158 H 0.07 0.19 0.12 -0.55 8.40 8.24 3n4eA1 ALA 158 HA 0.04 0.22 0.69 -0.75 4.34 4.54 3n4eA1 ALA 158 HB3 0.15 0.00 -0.12 -0.04 1.41 1.39 3n4eA1 VAL 159 H -0.02 0.72 0.35 -0.55 8.24 8.74 3n4eA1 VAL 159 HA 0.14 0.08 0.87 -0.75 4.13 4.46 3n4eA1 VAL 159 HB -0.04 0.04 0.12 -0.04 2.12 2.20 3n4eA1 VAL 159 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3n4eA1 VAL 159 HG23 0.02 0.00 -0.12 -0.04 0.95 0.81 3n4eA1 LYS 160 H 0.21 0.72 0.20 -0.55 8.42 9.00 3n4eA1 LYS 160 HA -0.20 0.27 0.86 -0.75 4.32 4.50 3n4eA1 LYS 160 HB2 -0.11 0.06 -0.17 -0.04 1.87 1.61 3n4eA1 LYS 160 HB3 0.40 -0.04 -0.02 -0.04 1.79 2.09 3n4eA1 LYS 160 HG2 0.10 -0.09 -0.52 -0.04 1.46 0.91 3n4eA1 LYS 160 HG3 -0.23 -0.03 -0.45 -0.04 1.46 0.70 3n4eA1 LYS 160 HD2 0.30 -0.07 -0.28 -0.04 1.69 1.60 3n4eA1 LYS 160 HD3 0.63 0.12 -0.23 -0.04 1.68 2.15 3n4eA1 LYS 160 HE2 0.46 -0.01 -0.19 -0.04 2.99 3.21 3n4eA1 LYS 160 HE3 0.28 -0.12 -0.21 -0.04 2.99 2.89 3n4eA1 ILE 161 H 0.03 0.59 0.22 -0.55 8.25 8.54 3n4eA1 ILE 161 HA 0.07 0.25 1.00 -0.75 4.18 4.74 3n4eA1 ILE 161 HB 0.13 -0.00 0.02 -0.04 1.89 1.99 3n4eA1 ILE 161 HG12 0.22 0.20 0.18 -0.04 1.49 2.06 3n4eA1 ILE 161 HG13 0.21 -0.16 0.13 -0.04 1.21 1.35 3n4eA1 ILE 161 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 3n4eA1 ILE 161 HD13 0.42 -0.01 -0.09 -0.04 0.88 1.16 3n4eA1 ARG 162 H 0.06 0.91 0.34 -0.55 8.46 9.22 3n4eA1 ARG 162 HA 0.14 0.19 0.96 -0.75 4.34 4.88 3n4eA1 ARG 162 HB2 0.08 -0.13 -0.10 -0.04 1.90 1.71 3n4eA1 ARG 162 HB3 0.12 -0.09 0.02 -0.04 1.80 1.81 3n4eA1 ARG 162 HG2 0.14 0.02 -0.36 -0.04 1.67 1.43 3n4eA1 ARG 162 HG3 0.11 0.09 -0.36 -0.04 1.67 1.47 3n4eA1 ARG 162 HD2 0.16 -0.02 -0.14 -0.04 3.22 3.18 3n4eA1 ARG 162 HD3 0.16 0.06 -0.21 -0.04 3.22 3.19 3n4eA1 TRP 163 H 0.29 0.34 0.18 -0.55 7.97 8.24 3n4eA1 TRP 163 HA -0.09 0.04 0.70 -0.75 4.62 4.51 3n4eA1 TRP 163 HB2 -0.11 0.18 0.09 -0.04 3.23 3.34 3n4eA1 TRP 163 HB3 -0.06 -0.05 -0.07 -0.04 3.23 3.00 3n4eA1 TRP 163 HD1 0.01 -0.05 -0.04 -0.04 7.22 7.10 3n4eA1 TRP 163 HE1 0.11 -0.00 -0.08 -0.04 10.20 10.19 3n4eA1 TRP 163 HE3 -0.41 -0.16 -0.68 -0.04 7.59 6.31 3n4eA1 TRP 163 HZ2 0.13 0.01 0.00 -0.04 7.44 7.54 3n4eA1 TRP 163 HZ3 -0.44 0.06 -0.25 -0.04 7.13 6.46 3n4eA1 TRP 163 HH2 0.05 0.01 -0.14 -0.04 7.19 7.07 3n4eA1 ASP 164 H 0.14 0.11 0.06 -0.55 8.40 8.16 3n4eA1 ASP 164 HA 0.06 0.09 0.35 -0.75 4.63 4.37 3n4eA1 ASP 164 HB2 -0.01 0.00 0.04 -0.04 2.71 2.71 3n4eA1 ASP 164 HB3 0.02 0.11 0.21 -0.04 2.70 2.99 3n4eA1 GLY 165 H 0.11 0.04 -0.18 -0.55 8.43 7.86 3n4eA1 GLY 165 HA2 0.05 0.11 0.44 -0.51 4.01 4.10 3n4eA1 GLY 165 HA3 0.09 0.03 0.22 -0.51 4.01 3.84 3n4eA1 ASP 166 H 0.04 0.14 0.10 -0.55 8.40 8.13 3n4eA1 ASP 166 HA 0.03 0.11 0.56 -0.75 4.63 4.57 3n4eA1 ASP 166 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 3n4eA1 ASP 166 HB3 0.03 -0.00 0.18 -0.04 2.70 2.87 3n4eA1 ARG 167 H 0.03 0.19 0.19 -0.55 8.46 8.31 3n4eA1 ARG 167 HA 0.02 0.24 0.24 -0.75 4.34 4.08 3n4eA1 ARG 167 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 3n4eA1 ARG 167 HB3 0.05 -0.02 0.09 -0.04 1.80 1.88 3n4eA1 ARG 167 HG2 -0.01 0.13 -0.02 -0.04 1.67 1.72 3n4eA1 ARG 167 HG3 0.01 0.07 -0.03 -0.04 1.67 1.69 3n4eA1 ARG 167 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 3n4eA1 ARG 167 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 3n4eA1 THR 168 H 0.04 0.00 -0.31 -0.55 8.28 7.46 3n4eA1 THR 168 HA 0.06 0.11 0.58 -0.75 4.39 4.38 3n4eA1 THR 168 HB 0.03 0.02 0.11 -0.04 4.32 4.44 3n4eA1 THR 168 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 3n4eA1 ARG 169 H 0.04 0.52 -0.28 -0.55 8.46 8.18 3n4eA1 ARG 169 HA 0.04 0.16 0.95 -0.75 4.34 4.74 3n4eA1 ARG 169 HB2 0.04 0.06 0.10 -0.04 1.90 2.06 3n4eA1 ARG 169 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.77 3n4eA1 ARG 169 HG2 0.03 0.07 -0.08 -0.04 1.67 1.65 3n4eA1 ARG 169 HG3 0.03 -0.11 -0.25 -0.04 1.67 1.30 3n4eA1 ARG 169 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 3n4eA1 ARG 169 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 3n4eA1 CYS 170 H 0.05 0.20 0.14 -0.55 8.50 8.35 3n4eA1 CYS 170 HA 0.04 0.34 0.95 -0.75 4.58 5.15 3n4eA1 CYS 170 HB2 0.06 0.06 -0.19 -0.04 2.97 2.86 3n4eA1 CYS 170 HB3 0.06 -0.03 -0.01 -0.04 2.97 2.95 3n4eA1 ASP 171 H 0.11 0.62 0.36 -0.55 8.40 8.94 3n4eA1 ASP 171 HA 0.28 -0.02 0.36 -0.75 4.63 4.49 3n4eA1 ASP 171 HB2 0.08 0.17 -0.10 -0.04 2.71 2.82 3n4eA1 ASP 171 HB3 0.08 -0.01 0.22 -0.04 2.70 2.96 3n4eA1 VAL 172 H 0.11 0.14 -0.18 -0.55 8.24 7.76 3n4eA1 VAL 172 HA 0.08 0.15 0.21 -0.75 4.13 3.81 3n4eA1 VAL 172 HB 0.12 -0.06 0.05 -0.04 2.12 2.20 3n4eA1 VAL 172 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 3n4eA1 VAL 172 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 3n4eA1 ASP 173 H 0.18 0.06 -0.19 -0.55 8.40 7.90 3n4eA1 ASP 173 HA 0.09 0.23 0.82 -0.75 4.63 5.01 3n4eA1 ASP 173 HB2 0.11 0.13 -0.25 -0.04 2.71 2.66 3n4eA1 ASP 173 HB3 0.20 0.01 0.08 -0.04 2.70 2.95 3n4eA1 ILE 174 H 0.08 0.30 -0.06 -0.55 8.25 8.01 3n4eA1 ILE 174 HA 0.04 0.04 0.28 -0.75 4.18 3.79 3n4eA1 ILE 174 HB -0.02 0.07 0.11 -0.04 1.89 2.01 3n4eA1 ILE 174 HG12 -0.25 0.05 0.00 -0.04 1.49 1.25 3n4eA1 ILE 174 HG13 0.09 -0.11 -0.06 -0.04 1.21 1.09 3n4eA1 ILE 174 HG23 -0.16 0.02 -0.14 -0.04 0.93 0.61 3n4eA1 ILE 174 HD13 -0.02 0.01 0.05 -0.04 0.88 0.87 3n4eA1 PRO 175 HA -0.02 0.11 0.42 -0.51 4.44 4.44 3n4eA1 PRO 175 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 3n4eA1 PRO 175 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 3n4eA1 PRO 175 HG2 0.01 0.09 0.05 -0.04 2.03 2.13 3n4eA1 PRO 175 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 3n4eA1 PRO 175 HD2 0.04 0.07 -0.01 -0.04 3.68 3.73 3n4eA1 PRO 175 HD3 0.01 0.10 0.13 -0.04 3.65 3.84 3n4eA1 GLY 176 H 0.08 0.13 -0.33 -0.55 8.43 7.76 3n4eA1 GLY 176 HA2 0.09 0.04 0.40 -0.51 4.01 4.03 3n4eA1 GLY 176 HA3 0.12 0.09 0.27 -0.51 4.01 3.98 3n4eA1 ASP 177 H 0.20 0.63 -0.05 -0.55 8.40 8.64 3n4eA1 ASP 177 HA 0.70 0.05 0.43 -0.75 4.63 5.05 3n4eA1 ASP 177 HB2 0.08 0.10 0.12 -0.04 2.71 2.97 3n4eA1 ASP 177 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.65 3n4eA1 ILE 178 H 0.01 0.50 -0.18 -0.55 8.25 8.03 3n4eA1 ILE 178 HA -0.16 0.05 0.43 -0.75 4.18 3.74 3n4eA1 ILE 178 HB -0.06 0.09 0.14 -0.04 1.89 2.03 3n4eA1 ILE 178 HG12 -0.30 0.00 0.00 -0.04 1.49 1.16 3n4eA1 ILE 178 HG13 -0.19 0.10 0.04 -0.04 1.21 1.12 3n4eA1 ILE 178 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.68 3n4eA1 ILE 178 HD13 -0.16 -0.02 -0.10 -0.04 0.88 0.56 3n4eA1 ALA 179 H 0.06 0.51 -0.13 -0.55 8.40 8.30 3n4eA1 ALA 179 HA 0.03 0.02 0.39 -0.75 4.34 4.03 3n4eA1 ALA 179 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 3n4eA1 LYS 180 H 0.20 0.49 -0.27 -0.55 8.42 8.29 3n4eA1 LYS 180 HA 0.13 -0.02 0.52 -0.75 4.32 4.20 3n4eA1 LYS 180 HB2 0.59 0.18 0.15 -0.04 1.87 2.75 3n4eA1 LYS 180 HB3 0.30 -0.03 -0.04 -0.04 1.79 1.98 3n4eA1 LYS 180 HG2 0.05 -0.11 -0.04 -0.04 1.46 1.32 3n4eA1 LYS 180 HG3 0.15 0.04 0.02 -0.04 1.46 1.63 3n4eA1 LYS 180 HD2 0.37 -0.07 -0.11 -0.04 1.69 1.83 3n4eA1 LYS 180 HD3 -0.25 0.05 -0.07 -0.04 1.68 1.37 3n4eA1 LYS 180 HE2 -0.04 -0.09 -0.22 -0.04 2.99 2.60 3n4eA1 LYS 180 HE3 0.08 -0.14 -0.08 -0.04 2.99 2.80 3n4eA1 ALA 181 H 0.24 0.49 -0.09 -0.55 8.40 8.50 3n4eA1 ALA 181 HA 0.32 0.04 0.39 -0.75 4.34 4.34 3n4eA1 ALA 181 HB3 -0.22 0.04 0.06 -0.04 1.41 1.25 3n4eA1 ARG 182 H 0.05 0.56 -0.21 -0.55 8.46 8.31 3n4eA1 ARG 182 HA 0.07 0.00 0.41 -0.75 4.34 4.06 3n4eA1 ARG 182 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 3n4eA1 ARG 182 HB3 0.03 0.00 0.17 -0.04 1.80 1.96 3n4eA1 ARG 182 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.48 3n4eA1 ARG 182 HG3 0.02 0.00 0.01 -0.04 1.67 1.66 3n4eA1 ARG 182 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 3n4eA1 ARG 182 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 3n4eA1 ALA 183 H 0.08 0.62 -0.08 -0.55 8.40 8.48 3n4eA1 ALA 183 HA 0.05 0.01 0.46 -0.75 4.34 4.11 3n4eA1 ALA 183 HB3 0.05 0.00 0.11 -0.04 1.41 1.54 3n4eA1 VAL 184 H 0.13 0.52 -0.23 -0.55 8.24 8.11 3n4eA1 VAL 184 HA 0.06 -0.00 0.47 -0.75 4.13 3.90 3n4eA1 VAL 184 HB 0.22 0.12 0.08 -0.04 2.12 2.50 3n4eA1 VAL 184 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 3n4eA1 VAL 184 HG23 0.10 0.00 -0.06 -0.04 0.95 0.95 3n4eA1 ARG 185 H 0.14 0.36 -0.22 -0.55 8.46 8.19 3n4eA1 ARG 185 HA 0.00 0.12 0.50 -0.75 4.34 4.21 3n4eA1 ARG 185 HB2 0.16 0.06 0.08 -0.04 1.90 2.16 3n4eA1 ARG 185 HB3 0.11 -0.03 0.17 -0.04 1.80 2.01 3n4eA1 ARG 185 HG2 0.05 0.01 -0.02 -0.04 1.67 1.68 3n4eA1 ARG 185 HG3 0.03 -0.10 -0.33 -0.04 1.67 1.23 3n4eA1 ARG 185 HD2 -0.00 -0.12 -0.21 -0.04 3.22 2.85 3n4eA1 ARG 185 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3n4eA1 GLU 186 H 0.05 0.47 -0.08 -0.55 8.60 8.50 3n4eA1 GLU 186 HA 0.02 0.02 0.39 -0.75 4.29 3.96 3n4eA1 GLU 186 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 3n4eA1 GLU 186 HB3 0.02 -0.05 0.01 -0.04 1.99 1.92 3n4eA1 GLU 186 HG2 0.03 0.15 0.04 -0.04 2.34 2.52 3n4eA1 GLU 186 HG3 0.02 -0.09 0.00 -0.04 2.34 2.23 3n4eA1 LEU 187 H 0.03 0.35 -0.32 -0.55 8.37 7.88 3n4eA1 LEU 187 HA 0.01 -0.01 0.37 -0.75 4.35 3.97 3n4eA1 LEU 187 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 3n4eA1 LEU 187 HB3 0.02 0.11 0.14 -0.04 1.64 1.87 3n4eA1 LEU 187 HG 0.01 0.07 -0.26 -0.04 1.64 1.42 3n4eA1 LEU 187 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.86 3n4eA1 LEU 187 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 3n4eA1 LEU 188 H 0.00 0.39 -0.19 -0.55 8.37 8.03 3n4eA1 LEU 188 HA -0.01 0.06 0.47 -0.75 4.35 4.13 3n4eA1 LEU 188 HB2 -0.04 0.13 0.06 -0.04 1.64 1.75 3n4eA1 LEU 188 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 3n4eA1 LEU 188 HG -0.00 0.08 0.02 -0.04 1.64 1.70 3n4eA1 LEU 188 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.74 3n4eA1 LEU 188 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 3n4eA1 GLY 189 H -0.00 0.37 -0.20 -0.55 8.43 8.05 3n4eA1 GLY 189 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 3n4eA1 GLY 189 HA3 -0.01 0.06 0.60 -0.51 4.01 4.15 3n4eA1 PRO 190 HA -0.01 0.13 0.24 -0.51 4.44 4.29 3n4eA1 PRO 190 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 3n4eA1 PRO 190 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 3n4eA1 PRO 190 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 3n4eA1 PRO 190 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 3n4eA1 PRO 190 HD2 -0.01 0.08 0.18 -0.04 3.68 3.90 3n4eA1 PRO 190 HD3 -0.00 0.10 0.24 -0.04 3.65 3.94 3n4eA1 ASP 191 H -0.01 0.01 -0.33 -0.55 8.40 7.51 3n4eA1 ASP 191 HA -0.01 0.14 0.46 -0.75 4.63 4.46 3n4eA1 ASP 191 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.66 3n4eA1 ASP 191 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.64 3n4eA1 ALA 192 H -0.03 0.09 -0.20 -0.55 8.40 7.71 3n4eA1 ALA 192 HA -0.03 -0.00 0.36 -0.75 4.34 3.91 3n4eA1 ALA 192 HB3 -0.05 0.05 -0.06 -0.04 1.41 1.31 3n4eA1 VAL 193 H -0.02 0.18 0.22 -0.55 8.24 8.06 3n4eA1 VAL 193 HA -0.04 0.17 0.80 -0.75 4.13 4.30 3n4eA1 VAL 193 HB 0.04 0.06 0.34 -0.04 2.12 2.52 3n4eA1 VAL 193 HG13 0.16 -0.02 -0.04 -0.04 0.97 1.02 3n4eA1 VAL 193 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 3n4eA1 ILE 194 H -0.22 0.29 0.23 -0.55 8.25 8.00 3n4eA1 ILE 194 HA -0.29 0.32 1.14 -0.75 4.18 4.60 3n4eA1 ILE 194 HB -1.37 -0.04 0.01 -0.04 1.89 0.45 3n4eA1 ILE 194 HG12 -0.22 -0.01 -0.26 -0.04 1.49 0.95 3n4eA1 ILE 194 HG13 -0.29 0.10 -0.55 -0.04 1.21 0.43 3n4eA1 ILE 194 HG23 -0.30 -0.00 -0.03 -0.04 0.93 0.56 3n4eA1 ILE 194 HD13 -0.31 0.01 -0.17 -0.04 0.88 0.37 3n4eA1 GLY 195 H -0.56 0.75 0.50 -0.55 8.43 8.57 3n4eA1 GLY 195 HA2 -0.75 0.22 1.02 -0.51 4.01 3.99 3n4eA1 GLY 195 HA3 -2.13 -0.01 0.31 -0.51 4.01 1.68 3n4eA1 PHE 196 H -0.25 0.54 0.27 -0.55 8.34 8.35 3n4eA1 PHE 196 HA 0.01 0.23 0.92 -0.75 4.62 5.03 3n4eA1 PHE 196 HB2 -0.22 0.08 -0.12 -0.04 3.15 2.85 3n4eA1 PHE 196 HB3 -0.21 0.01 0.14 -0.04 3.06 2.96 3n4eA1 PHE 196 HD2 -0.13 -0.03 -0.25 -0.04 7.28 6.83 3n4eA1 PHE 196 HE2 -0.42 -0.01 -0.14 -0.04 7.38 6.78 3n4eA1 PHE 196 HZ -1.31 -0.08 -0.13 -0.04 7.32 5.76 3n4eA1 ASP 197 H -0.24 0.78 0.25 -0.55 8.40 8.64 3n4eA1 ASP 197 HA 0.14 0.16 0.99 -0.75 4.63 5.16 3n4eA1 ASP 197 HB2 0.11 0.10 -0.17 -0.04 2.71 2.71 3n4eA1 ASP 197 HB3 0.08 -0.09 0.12 -0.04 2.70 2.78 3n4eA1 ALA 198 H 0.19 0.64 0.15 -0.55 8.40 8.83 3n4eA1 ALA 198 HA -0.10 0.06 0.40 -0.75 4.34 3.94 3n4eA1 ALA 198 HB3 0.11 0.05 0.01 -0.04 1.41 1.54 3n4eA1 ASN 199 H 0.03 0.13 -0.33 -0.55 8.53 7.82 3n4eA1 ASN 199 HA 0.01 0.03 0.28 -0.75 4.76 4.32 3n4eA1 ASN 199 HB2 0.07 -0.05 -0.04 -0.04 2.88 2.82 3n4eA1 ASN 199 HB3 0.03 0.10 0.21 -0.04 2.79 3.09 3n4eA1 ASN 199 HD21 0.08 0.05 -0.03 -0.04 7.03 7.09 3n4eA1 ASN 199 HD22 0.04 0.07 0.01 -0.04 7.74 7.81 3n4eA1 ASN 200 H -0.07 0.54 -0.11 -0.55 8.53 8.35 3n4eA1 ASN 200 HA -0.10 0.19 -0.21 -0.75 4.76 3.88 3n4eA1 ASN 200 HB2 -0.06 0.17 -0.02 -0.04 2.88 2.93 3n4eA1 ASN 200 HB3 -0.11 -0.15 -0.02 -0.04 2.79 2.47 3n4eA1 ASN 200 HD21 -0.03 -0.08 0.03 -0.04 7.03 6.91 3n4eA1 ASN 200 HD22 -0.08 0.60 0.21 -0.04 7.74 8.43 3n4eA1 GLY 201 H -0.29 0.17 -0.34 -0.55 8.43 7.42 3n4eA1 GLY 201 HA2 -0.17 0.14 0.22 -0.51 4.01 3.69 3n4eA1 GLY 201 HA3 -0.53 -0.02 0.28 -0.51 4.01 3.22 3n4eA1 TYR 202 H -0.13 0.47 -0.09 -0.55 8.29 7.99 3n4eA1 TYR 202 HA 0.02 -0.03 1.04 -0.75 4.56 4.84 3n4eA1 TYR 202 HB2 0.00 0.19 -0.06 -0.04 3.06 3.15 3n4eA1 TYR 202 HB3 0.01 -0.22 -0.10 -0.04 2.98 2.63 3n4eA1 TYR 202 HD2 0.06 -0.00 -0.06 -0.04 7.15 7.11 3n4eA1 TYR 202 HE2 0.11 -0.04 -0.11 -0.04 6.85 6.77 3n4eA1 SER 203 H 0.15 0.01 0.16 -0.55 8.46 8.24 3n4eA1 SER 203 HA 0.06 0.22 0.69 -0.75 4.49 4.71 3n4eA1 SER 203 HB2 0.02 0.00 0.19 -0.04 3.95 4.13 3n4eA1 SER 203 HB3 0.05 0.13 0.11 -0.04 3.93 4.19 3n4eA1 VAL 204 H -0.00 0.19 0.14 -0.55 8.24 8.02 3n4eA1 VAL 204 HA 0.01 0.17 0.45 -0.75 4.13 4.01 3n4eA1 VAL 204 HB -0.02 -0.06 0.16 -0.04 2.12 2.17 3n4eA1 VAL 204 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 3n4eA1 VAL 204 HG23 -0.03 0.03 0.08 -0.04 0.95 0.98 3n4eA1 GLY 205 H -0.00 0.10 -0.03 -0.55 8.43 7.96 3n4eA1 GLY 205 HA2 -0.02 0.16 0.35 -0.51 4.01 3.98 3n4eA1 GLY 205 HA3 -0.01 0.09 0.27 -0.51 4.01 3.84 3n4eA1 GLY 206 H 0.01 -0.01 -0.27 -0.55 8.43 7.61 3n4eA1 GLY 206 HA2 -0.10 0.09 0.45 -0.51 4.01 3.95 3n4eA1 GLY 206 HA3 -0.01 -0.05 0.29 -0.51 4.01 3.73 3n4eA1 ALA 207 H 0.03 0.57 -0.32 -0.55 8.40 8.13 3n4eA1 ALA 207 HA 0.04 -0.02 0.40 -0.75 4.34 4.01 3n4eA1 ALA 207 HB3 0.06 0.06 -0.02 -0.04 1.41 1.47 3n4eA1 ILE 208 H -0.02 0.43 -0.17 -0.55 8.25 7.94 3n4eA1 ILE 208 HA 0.01 0.10 0.42 -0.75 4.18 3.95 3n4eA1 ILE 208 HB -0.03 0.02 0.15 -0.04 1.89 1.99 3n4eA1 ILE 208 HG12 -0.00 0.08 -0.04 -0.04 1.49 1.50 3n4eA1 ILE 208 HG13 0.00 0.00 -0.01 -0.04 1.21 1.17 3n4eA1 ILE 208 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 3n4eA1 ILE 208 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3n4eA1 ARG 209 H -0.09 0.51 -0.08 -0.55 8.46 8.24 3n4eA1 ARG 209 HA -0.11 0.05 0.37 -0.75 4.34 3.89 3n4eA1 ARG 209 HB2 -0.09 0.06 0.13 -0.04 1.90 1.96 3n4eA1 ARG 209 HB3 -0.17 0.03 0.14 -0.04 1.80 1.76 3n4eA1 ARG 209 HG2 -0.14 -0.01 -0.12 -0.04 1.67 1.36 3n4eA1 ARG 209 HG3 -0.09 0.02 0.03 -0.04 1.67 1.58 3n4eA1 ARG 209 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.09 3n4eA1 ARG 209 HD3 -0.10 -0.06 -0.03 -0.04 3.22 2.99 3n4eA1 VAL 210 H -0.30 0.49 -0.25 -0.55 8.24 7.64 3n4eA1 VAL 210 HA -0.43 0.01 0.39 -0.75 4.13 3.34 3n4eA1 VAL 210 HB -0.54 0.09 0.11 -0.04 2.12 1.74 3n4eA1 VAL 210 HG13 -0.99 -0.01 -0.18 -0.04 0.97 -0.24 3n4eA1 VAL 210 HG23 -0.80 0.00 -0.00 -0.04 0.95 0.11 3n4eA1 GLY 211 H -0.21 0.74 -0.05 -0.55 8.43 8.37 3n4eA1 GLY 211 HA2 -0.63 -0.01 0.38 -0.51 4.01 3.23 3n4eA1 GLY 211 HA3 -0.10 0.13 0.31 -0.51 4.01 3.84 3n4eA1 ARG 212 H -0.16 0.67 -0.18 -0.55 8.46 8.24 3n4eA1 ARG 212 HA -0.11 0.01 0.41 -0.75 4.34 3.90 3n4eA1 ARG 212 HB2 -0.12 0.11 0.12 -0.04 1.90 1.97 3n4eA1 ARG 212 HB3 -0.09 -0.05 0.00 -0.04 1.80 1.63 3n4eA1 ARG 212 HG2 -0.07 0.16 0.03 -0.04 1.67 1.75 3n4eA1 ARG 212 HG3 -0.06 -0.06 -0.00 -0.04 1.67 1.51 3n4eA1 ARG 212 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.16 3n4eA1 ARG 212 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.06 3n4eA1 ALA 213 H -0.25 0.38 -0.22 -0.55 8.40 7.76 3n4eA1 ALA 213 HA -0.16 0.02 0.49 -0.75 4.34 3.94 3n4eA1 ALA 213 HB3 -0.25 0.01 0.11 -0.04 1.41 1.24 3n4eA1 LEU 214 H -0.44 0.57 -0.12 -0.55 8.37 7.84 3n4eA1 LEU 214 HA -0.45 0.01 0.46 -0.75 4.35 3.62 3n4eA1 LEU 214 HB2 -0.52 0.13 0.08 -0.04 1.64 1.29 3n4eA1 LEU 214 HB3 -0.48 -0.01 -0.04 -0.04 1.64 1.07 3n4eA1 LEU 214 HG -0.95 0.25 -0.08 -0.04 1.64 0.81 3n4eA1 LEU 214 HD13 -1.55 -0.02 -0.14 -0.04 0.93 -0.83 3n4eA1 LEU 214 HD23 -1.26 -0.02 -0.10 -0.04 0.89 -0.53 3n4eA1 GLU 215 H -0.18 0.55 -0.08 -0.55 8.60 8.35 3n4eA1 GLU 215 HA -0.03 0.13 0.51 -0.75 4.29 4.14 3n4eA1 GLU 215 HB2 -0.08 0.09 0.19 -0.04 2.09 2.26 3n4eA1 GLU 215 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.94 3n4eA1 GLU 215 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 3n4eA1 GLU 215 HG3 -0.07 0.10 0.07 -0.04 2.34 2.40 3n4eA1 ASP 216 H -0.10 0.43 -0.20 -0.55 8.40 7.98 3n4eA1 ASP 216 HA -0.03 0.03 0.48 -0.75 4.63 4.35 3n4eA1 ASP 216 HB2 -0.09 0.14 0.18 -0.04 2.71 2.90 3n4eA1 ASP 216 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.57 3n4eA1 LEU 217 H -0.05 0.23 -0.49 -0.55 8.37 7.52 3n4eA1 LEU 217 HA 0.03 0.10 0.65 -0.75 4.35 4.37 3n4eA1 LEU 217 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 3n4eA1 LEU 217 HB3 0.20 -0.01 0.11 -0.04 1.64 1.89 3n4eA1 LEU 217 HG -0.05 0.04 -0.08 -0.04 1.64 1.50 3n4eA1 LEU 217 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.56 3n4eA1 LEU 217 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3n4eA1 GLY 218 H 0.02 0.34 -0.49 -0.55 8.43 7.76 3n4eA1 GLY 218 HA2 0.02 0.03 0.31 -0.51 4.01 3.87 3n4eA1 GLY 218 HA3 0.02 0.05 0.36 -0.51 4.01 3.92 3n4eA1 TYR 219 H 0.24 0.31 -0.23 -0.55 8.29 8.07 3n4eA1 TYR 219 HA -0.06 0.08 0.52 -0.75 4.56 4.34 3n4eA1 TYR 219 HB2 -0.15 -0.06 -0.02 -0.04 3.06 2.79 3n4eA1 TYR 219 HB3 -0.13 -0.03 -0.04 -0.04 2.98 2.74 3n4eA1 TYR 219 HD2 -0.10 0.02 -0.25 -0.04 7.15 6.77 3n4eA1 TYR 219 HE2 0.03 0.02 -0.16 -0.04 6.85 6.71 3n4eA1 SER 220 H -0.04 0.62 0.41 -0.55 8.46 8.91 3n4eA1 SER 220 HA 0.12 0.18 0.68 -0.75 4.49 4.72 3n4eA1 SER 220 HB2 0.24 -0.07 0.08 -0.04 3.95 4.16 3n4eA1 SER 220 HB3 0.30 0.00 -0.01 -0.04 3.93 4.18 3n4eA1 TRP 221 H 0.03 0.16 0.23 -0.55 7.97 7.84 3n4eA1 TRP 221 HA 0.10 0.21 0.45 -0.75 4.62 4.62 3n4eA1 TRP 221 HB2 0.06 0.16 0.08 -0.04 3.23 3.48 3n4eA1 TRP 221 HB3 0.02 0.12 -0.18 -0.04 3.23 3.15 3n4eA1 TRP 221 HD1 0.07 -0.07 -0.36 -0.04 7.22 6.82 3n4eA1 TRP 221 HE1 0.02 -0.09 -0.23 -0.04 10.20 9.86 3n4eA1 TRP 221 HE3 -0.06 0.01 -0.25 -0.04 7.59 7.25 3n4eA1 TRP 221 HZ2 -0.57 -0.05 -0.23 -0.04 7.44 6.54 3n4eA1 TRP 221 HZ3 -0.20 0.07 -0.23 -0.04 7.13 6.73 3n4eA1 TRP 221 HH2 -0.88 -0.01 -0.30 -0.04 7.19 5.97 3n4eA1 PHE 222 H 0.44 0.82 0.21 -0.55 8.34 9.26 3n4eA1 PHE 222 HA 0.04 0.15 0.86 -0.75 4.62 4.92 3n4eA1 PHE 222 HB2 0.00 0.03 -0.26 -0.04 3.15 2.88 3n4eA1 PHE 222 HB3 0.06 0.04 -0.03 -0.04 3.06 3.09 3n4eA1 PHE 222 HD2 0.05 0.13 -0.03 -0.04 7.28 7.38 3n4eA1 PHE 222 HE2 0.05 0.07 -0.05 -0.04 7.38 7.41 3n4eA1 PHE 222 HZ -0.07 -0.08 -0.03 -0.04 7.32 7.10 3n4eA1 GLU 223 H 0.32 0.79 0.41 -0.55 8.60 9.57 3n4eA1 GLU 223 HA 0.19 0.24 0.71 -0.75 4.29 4.68 3n4eA1 GLU 223 HB2 0.48 0.10 -0.12 -0.04 2.09 2.50 3n4eA1 GLU 223 HB3 0.20 -0.14 0.09 -0.04 1.99 2.10 3n4eA1 GLU 223 HG2 0.15 -0.15 -0.19 -0.04 2.34 2.10 3n4eA1 GLU 223 HG3 0.19 0.08 -0.12 -0.04 2.34 2.45 3n4eA1 GLU 224 H 0.01 0.84 0.39 -0.55 8.60 9.29 3n4eA1 GLU 224 HA -0.07 0.12 0.39 -0.75 4.29 3.98 3n4eA1 GLU 224 HB2 -0.00 -0.12 -0.07 -0.04 2.09 1.86 3n4eA1 GLU 224 HB3 -0.05 -0.00 0.16 -0.04 1.99 2.06 3n4eA1 GLU 224 HG2 -0.02 0.07 0.16 -0.04 2.34 2.50 3n4eA1 GLU 224 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 3n4eA1 PRO 225 HA -0.25 -0.01 0.32 -0.51 4.44 3.99 3n4eA1 PRO 225 HB2 -0.23 0.00 -0.14 -0.04 2.28 1.87 3n4eA1 PRO 225 HB3 -1.43 0.05 -0.05 -0.04 2.02 0.56 3n4eA1 PRO 225 HG2 -0.21 0.01 -0.07 -0.04 2.03 1.72 3n4eA1 PRO 225 HG3 -0.46 0.15 -0.11 -0.04 2.03 1.58 3n4eA1 PRO 225 HD2 -0.18 0.12 0.05 -0.04 3.68 3.63 3n4eA1 PRO 225 HD3 -0.45 0.24 -0.28 -0.04 3.65 3.11 3n4eA1 VAL 226 H -0.10 0.14 -0.30 -0.55 8.24 7.42 3n4eA1 VAL 226 HA -0.02 0.31 0.73 -0.75 4.13 4.40 3n4eA1 VAL 226 HB 0.04 -0.08 0.09 -0.04 2.12 2.13 3n4eA1 VAL 226 HG13 0.01 0.02 -0.35 -0.04 0.97 0.60 3n4eA1 VAL 226 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 3n4eA1 GLN 227 H -0.05 0.16 0.11 -0.55 8.47 8.15 3n4eA1 GLN 227 HA -0.27 0.09 0.51 -0.75 4.36 3.94 3n4eA1 GLN 227 HB2 -0.80 -0.06 0.12 -0.04 2.15 1.37 3n4eA1 GLN 227 HB3 -1.64 -0.07 0.05 -0.04 2.02 0.32 3n4eA1 GLN 227 HG2 -0.08 0.04 0.10 -0.04 2.40 2.41 3n4eA1 GLN 227 HG3 -0.13 -0.00 0.04 -0.04 2.39 2.25 3n4eA1 GLN 227 HE21 0.00 0.11 0.12 -0.04 6.97 7.17 3n4eA1 GLN 227 HE22 0.01 -0.07 -0.00 -0.04 7.69 7.59 3n4eA1 HIS 228 H -0.09 0.16 0.17 -0.55 8.41 8.10 3n4eA1 HIS 228 HA -0.13 0.13 0.21 -0.75 4.63 4.07 3n4eA1 HIS 228 HB2 -0.09 -0.03 0.05 -0.04 3.26 3.15 3n4eA1 HIS 228 HB3 -0.12 -0.01 0.12 -0.04 3.20 3.15 3n4eA1 HIS 228 HD2 -0.00 0.16 -0.08 -0.04 6.97 7.00 3n4eA1 HIS 228 HE1 0.22 0.01 -0.02 -0.04 7.75 7.92 3n4eA1 TYR 229 H -1.12 0.02 -0.36 -0.55 8.29 6.28 3n4eA1 TYR 229 HA -0.46 0.16 0.53 -0.75 4.56 4.04 3n4eA1 TYR 229 HB2 -0.26 0.03 0.10 -0.04 3.06 2.88 3n4eA1 TYR 229 HB3 -0.50 0.02 0.05 -0.04 2.98 2.51 3n4eA1 TYR 229 HD2 -0.41 0.02 -0.14 -0.04 7.15 6.58 3n4eA1 TYR 229 HE2 -0.24 0.02 -0.02 -0.04 6.85 6.56 3n4eA1 HIS 230 H -0.35 0.47 -0.45 -0.55 8.41 7.53 3n4eA1 HIS 230 HA 0.02 0.12 0.78 -0.75 4.63 4.80 3n4eA1 HIS 230 HB2 -0.09 0.16 0.16 -0.04 3.26 3.45 3n4eA1 HIS 230 HB3 -0.02 -0.13 0.13 -0.04 3.20 3.13 3n4eA1 HIS 230 HD2 0.11 0.08 -0.07 -0.04 6.97 7.05 3n4eA1 HIS 230 HE1 0.15 0.03 0.00 -0.04 7.75 7.88 3n4eA1 VAL 231 H 0.04 0.30 -0.20 -0.55 8.24 7.84 3n4eA1 VAL 231 HA 0.00 0.11 0.22 -0.75 4.13 3.71 3n4eA1 VAL 231 HB 0.02 -0.06 0.07 -0.04 2.12 2.10 3n4eA1 VAL 231 HG13 0.00 0.01 -0.16 -0.04 0.97 0.79 3n4eA1 VAL 231 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 3n4eA1 GLY 232 H 0.04 0.01 -0.10 -0.55 8.43 7.82 3n4eA1 GLY 232 HA2 0.01 0.17 0.42 -0.51 4.01 4.09 3n4eA1 GLY 232 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 3n4eA1 ALA 233 H 0.02 0.01 -0.36 -0.55 8.40 7.52 3n4eA1 ALA 233 HA -0.02 0.04 0.29 -0.75 4.34 3.91 3n4eA1 ALA 233 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 3n4eA1 GLY 235 HA2 -0.00 -0.11 0.06 -0.51 4.01 3.44 3n4eA1 GLY 235 HA3 -0.00 0.17 -0.21 -0.51 4.01 3.46 3n4eA1 GLU 236 H -0.00 0.57 -0.51 -0.55 8.60 8.11 3n4eA1 GLU 236 HA -0.00 0.08 0.52 -0.75 4.29 4.13 3n4eA1 GLU 236 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 3n4eA1 GLU 236 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.06 3n4eA1 GLU 236 HG2 -0.01 -0.04 -0.25 -0.04 2.34 2.00 3n4eA1 GLU 236 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 3n4eA1 VAL 237 H -0.01 0.75 0.22 -0.55 8.24 8.65 3n4eA1 VAL 237 HA 0.00 -0.02 0.40 -0.75 4.13 3.76 3n4eA1 VAL 237 HB -0.03 0.06 0.01 -0.04 2.12 2.11 3n4eA1 VAL 237 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.71 3n4eA1 VAL 237 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 3n4eA1 ALA 238 H -0.00 0.15 -0.38 -0.55 8.40 7.62 3n4eA1 ALA 238 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 3n4eA1 ALA 238 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 3n4eA1 GLN 239 H 0.01 0.42 -0.17 -0.55 8.47 8.18 3n4eA1 GLN 239 HA 0.01 0.17 0.60 -0.75 4.36 4.39 3n4eA1 GLN 239 HB2 0.00 -0.00 0.15 -0.04 2.15 2.26 3n4eA1 GLN 239 HB3 0.01 -0.11 0.10 -0.04 2.02 1.98 3n4eA1 GLN 239 HG2 0.01 0.12 0.12 -0.04 2.40 2.60 3n4eA1 GLN 239 HG3 0.01 -0.06 0.07 -0.04 2.39 2.36 3n4eA1 GLN 239 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 3n4eA1 GLN 239 HE22 0.01 0.51 0.14 -0.04 7.69 8.31 3n4eA1 ARG 240 H 0.01 0.28 -0.24 -0.55 8.46 7.96 3n4eA1 ARG 240 HA 0.00 0.07 0.68 -0.75 4.34 4.34 3n4eA1 ARG 240 HB2 0.01 0.03 0.11 -0.04 1.90 2.00 3n4eA1 ARG 240 HB3 -0.00 -0.14 0.03 -0.04 1.80 1.65 3n4eA1 ARG 240 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.58 3n4eA1 ARG 240 HG3 -0.00 0.15 -0.01 -0.04 1.67 1.77 3n4eA1 ARG 240 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.04 3n4eA1 ARG 240 HD3 -0.00 -0.04 -0.14 -0.04 3.22 2.99 3n4eA1 LEU 241 H 0.02 0.32 -0.23 -0.55 8.37 7.94 3n4eA1 LEU 241 HA 0.01 0.01 0.70 -0.75 4.35 4.32 3n4eA1 LEU 241 HB2 0.07 0.21 0.04 -0.04 1.64 1.91 3n4eA1 LEU 241 HB3 0.06 -0.12 0.00 -0.04 1.64 1.54 3n4eA1 LEU 241 HG 0.04 -0.02 -0.08 -0.04 1.64 1.54 3n4eA1 LEU 241 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 3n4eA1 LEU 241 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 3n4eA1 ASP 242 H 0.01 -0.05 0.12 -0.55 8.40 7.93 3n4eA1 ASP 242 HA 0.02 0.22 0.76 -0.75 4.63 4.87 3n4eA1 ASP 242 HB2 0.00 -0.12 0.14 -0.04 2.71 2.69 3n4eA1 ASP 242 HB3 0.01 0.04 -0.01 -0.04 2.70 2.71 3n4eA1 ILE 243 H 0.02 -0.09 0.05 -0.55 8.25 7.68 3n4eA1 ILE 243 HA 0.07 0.15 0.39 -0.75 4.18 4.04 3n4eA1 ILE 243 HB 0.00 -0.00 -0.02 -0.04 1.89 1.83 3n4eA1 ILE 243 HG12 0.18 -0.04 -0.49 -0.04 1.49 1.10 3n4eA1 ILE 243 HG13 0.11 0.24 -0.38 -0.04 1.21 1.15 3n4eA1 ILE 243 HG23 0.05 -0.05 -0.14 -0.04 0.93 0.74 3n4eA1 ILE 243 HD13 -0.03 -0.03 -0.41 -0.04 0.88 0.37 3n4eA1 THR 244 H 0.15 0.33 0.16 -0.55 8.28 8.36 3n4eA1 THR 244 HA 0.10 0.16 0.50 -0.75 4.39 4.39 3n4eA1 THR 244 HB 0.19 -0.01 0.24 -0.04 4.32 4.70 3n4eA1 THR 244 HG23 0.05 0.00 -0.10 -0.04 1.22 1.13 3n4eA1 VAL 245 H 0.09 0.29 0.25 -0.55 8.24 8.32 3n4eA1 VAL 245 HA 0.15 0.20 0.81 -0.75 4.13 4.55 3n4eA1 VAL 245 HB 0.04 0.04 0.17 -0.04 2.12 2.33 3n4eA1 VAL 245 HG13 -0.05 -0.05 -0.17 -0.04 0.97 0.65 3n4eA1 VAL 245 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 3n4eA1 SER 246 H 0.16 0.49 0.28 -0.55 8.46 8.85 3n4eA1 SER 246 HA 0.03 0.28 0.92 -0.75 4.49 4.96 3n4eA1 SER 246 HB2 -0.01 0.13 -0.07 -0.04 3.95 3.95 3n4eA1 SER 246 HB3 0.06 0.12 -0.24 -0.04 3.93 3.82 3n4eA1 ALA 247 H -0.00 0.54 0.23 -0.55 8.40 8.61 3n4eA1 ALA 247 HA -0.00 -0.05 0.61 -0.75 4.34 4.14 3n4eA1 ALA 247 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 3n4eA1 GLY 248 H -0.06 0.02 0.10 -0.55 8.43 7.95 3n4eA1 GLY 248 HA2 -0.07 0.08 0.22 -0.51 4.01 3.72 3n4eA1 GLY 248 HA3 -0.06 0.13 0.79 -0.51 4.01 4.36 3n4eA1 GLU 249 H -0.10 0.05 -0.03 -0.55 8.60 7.98 3n4eA1 GLU 249 HA -0.18 0.29 0.48 -0.75 4.29 4.12 3n4eA1 GLU 249 HB2 -0.70 -0.02 0.07 -0.04 2.09 1.40 3n4eA1 GLU 249 HB3 -0.15 0.12 0.07 -0.04 1.99 1.99 3n4eA1 GLU 249 HG2 -0.14 -0.14 0.03 -0.04 2.34 2.05 3n4eA1 GLU 249 HG3 -0.27 0.02 -0.18 -0.04 2.34 1.86 3n4eA1 GLN 250 H -0.21 -0.05 -0.30 -0.55 8.47 7.36 3n4eA1 GLN 250 HA -0.58 0.23 0.75 -0.75 4.36 4.00 3n4eA1 GLN 250 HB2 -0.30 -0.02 0.06 -0.04 2.15 1.84 3n4eA1 GLN 250 HB3 -0.47 0.03 0.11 -0.04 2.02 1.65 3n4eA1 GLN 250 HG2 -0.22 0.09 -0.18 -0.04 2.40 2.04 3n4eA1 GLN 250 HG3 -0.22 -0.10 -0.09 -0.04 2.39 1.95 3n4eA1 GLN 250 HE21 -0.12 0.01 -0.03 -0.04 6.97 6.80 3n4eA1 GLN 250 HE22 -0.12 -0.03 -0.03 -0.04 7.69 7.47 3n4eA1 THR 251 H -0.41 0.57 -0.50 -0.55 8.28 7.39 3n4eA1 THR 251 HA -0.18 0.09 0.73 -0.75 4.39 4.28 3n4eA1 THR 251 HB -0.12 0.20 0.09 -0.04 4.32 4.45 3n4eA1 THR 251 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.96 3n4eA1 TYR 252 H 0.05 0.05 0.09 -0.55 8.29 7.93 3n4eA1 TYR 252 HA 0.02 0.32 0.85 -0.75 4.56 5.00 3n4eA1 TYR 252 HB2 0.02 -0.04 0.01 -0.04 3.06 3.01 3n4eA1 TYR 252 HB3 0.01 0.07 0.15 -0.04 2.98 3.17 3n4eA1 TYR 252 HD2 0.02 0.10 -0.05 -0.04 7.15 7.18 3n4eA1 TYR 252 HE2 -0.02 0.05 -0.03 -0.04 6.85 6.81 3n4eA1 THR 253 H 0.07 0.07 0.09 -0.55 8.28 7.96 3n4eA1 THR 253 HA 0.07 0.37 0.83 -0.75 4.39 4.91 3n4eA1 THR 253 HB 0.05 0.04 0.17 -0.04 4.32 4.53 3n4eA1 THR 253 HG23 0.07 0.04 -0.16 -0.04 1.22 1.13 3n4eA1 LEU 254 H 0.05 0.27 0.14 -0.55 8.37 8.28 3n4eA1 LEU 254 HA 0.05 0.16 0.43 -0.75 4.35 4.24 3n4eA1 LEU 254 HB2 0.06 0.10 0.10 -0.04 1.64 1.85 3n4eA1 LEU 254 HB3 0.05 -0.04 0.12 -0.04 1.64 1.73 3n4eA1 LEU 254 HG 0.05 -0.03 -0.15 -0.04 1.64 1.46 3n4eA1 LEU 254 HD13 0.05 0.04 -0.10 -0.04 0.93 0.87 3n4eA1 LEU 254 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 3n4eA1 GLN 255 H 0.04 0.09 -0.09 -0.55 8.47 7.96 3n4eA1 GLN 255 HA 0.03 0.17 0.35 -0.75 4.36 4.15 3n4eA1 GLN 255 HB2 0.03 -0.05 0.06 -0.04 2.15 2.15 3n4eA1 GLN 255 HB3 0.03 0.06 0.01 -0.04 2.02 2.08 3n4eA1 GLN 255 HG2 0.04 0.06 0.02 -0.04 2.40 2.48 3n4eA1 GLN 255 HG3 0.04 0.07 0.01 -0.04 2.39 2.46 3n4eA1 GLN 255 HE21 0.06 0.04 0.02 -0.04 6.97 7.05 3n4eA1 GLN 255 HE22 0.05 0.07 -0.01 -0.04 7.69 7.76 3n4eA1 ALA 256 H 0.03 0.01 -0.24 -0.55 8.40 7.66 3n4eA1 ALA 256 HA 0.02 0.11 0.52 -0.75 4.34 4.23 3n4eA1 ALA 256 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 3n4eA1 LEU 257 H 0.02 0.38 -0.31 -0.55 8.37 7.92 3n4eA1 LEU 257 HA -0.00 -0.00 0.48 -0.75 4.35 4.07 3n4eA1 LEU 257 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 3n4eA1 LEU 257 HB3 0.03 0.18 0.11 -0.04 1.64 1.91 3n4eA1 LEU 257 HG 0.03 0.04 -0.08 -0.04 1.64 1.59 3n4eA1 LEU 257 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3n4eA1 LEU 257 HD23 0.12 0.02 -0.05 -0.04 0.89 0.94 3n4eA1 LYS 258 H -0.00 0.40 -0.11 -0.55 8.42 8.14 3n4eA1 LYS 258 HA -0.14 0.11 0.44 -0.75 4.32 3.97 3n4eA1 LYS 258 HB2 -0.02 0.03 0.09 -0.04 1.87 1.92 3n4eA1 LYS 258 HB3 -0.00 0.00 0.20 -0.04 1.79 1.95 3n4eA1 LYS 258 HG2 -0.07 -0.01 -0.09 -0.04 1.46 1.25 3n4eA1 LYS 258 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.42 3n4eA1 LYS 258 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3n4eA1 LYS 258 HD3 -0.01 0.04 -0.35 -0.04 1.68 1.32 3n4eA1 LYS 258 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 3n4eA1 LYS 258 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 3n4eA1 ASP 259 H -0.01 0.44 -0.14 -0.55 8.40 8.15 3n4eA1 ASP 259 HA -0.02 0.03 0.42 -0.75 4.63 4.31 3n4eA1 ASP 259 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 3n4eA1 ASP 259 HB3 0.00 -0.05 -0.00 -0.04 2.70 2.61 3n4eA1 LEU 260 H -0.02 0.53 -0.20 -0.55 8.37 8.13 3n4eA1 LEU 260 HA -0.01 -0.02 0.41 -0.75 4.35 3.97 3n4eA1 LEU 260 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.63 3n4eA1 LEU 260 HB3 -0.02 0.20 0.16 -0.04 1.64 1.94 3n4eA1 LEU 260 HG -0.02 0.10 -0.18 -0.04 1.64 1.50 3n4eA1 LEU 260 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 3n4eA1 LEU 260 HD23 -0.02 -0.05 -0.20 -0.04 0.89 0.58 3n4eA1 ILE 261 H -0.06 0.49 -0.15 -0.55 8.25 7.98 3n4eA1 ILE 261 HA -0.04 0.20 0.47 -0.75 4.18 4.06 3n4eA1 ILE 261 HB -0.23 0.01 0.17 -0.04 1.89 1.80 3n4eA1 ILE 261 HG12 -0.03 0.10 -0.04 -0.04 1.49 1.48 3n4eA1 ILE 261 HG13 -0.04 -0.10 -0.01 -0.04 1.21 1.01 3n4eA1 ILE 261 HG23 -0.18 0.02 -0.14 -0.04 0.93 0.59 3n4eA1 ILE 261 HD13 -0.08 -0.02 -0.18 -0.04 0.88 0.56 3n4eA1 LEU 262 H -0.08 0.55 -0.03 -0.55 8.37 8.26 3n4eA1 LEU 262 HA -0.01 0.06 0.41 -0.75 4.35 4.05 3n4eA1 LEU 262 HB2 -0.03 0.04 0.16 -0.04 1.64 1.78 3n4eA1 LEU 262 HB3 -0.00 -0.06 -0.03 -0.04 1.64 1.50 3n4eA1 LEU 262 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 3n4eA1 LEU 262 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.89 3n4eA1 LEU 262 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.78 3n4eA1 SER 263 H -0.02 0.46 -0.31 -0.55 8.46 8.04 3n4eA1 SER 263 HA -0.00 -0.06 0.39 -0.75 4.49 4.07 3n4eA1 SER 263 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 3n4eA1 SER 263 HB3 -0.00 -0.08 0.05 -0.04 3.93 3.85 3n4eA1 GLY 264 H -0.01 0.33 -0.27 -0.55 8.43 7.94 3n4eA1 GLY 264 HA2 0.01 0.04 0.18 -0.51 4.01 3.72 3n4eA1 GLY 264 HA3 0.00 0.15 0.84 -0.51 4.01 4.49 3n4eA1 VAL 265 H -0.01 0.18 0.17 -0.55 8.24 8.03 3n4eA1 VAL 265 HA 0.01 0.01 0.54 -0.75 4.13 3.93 3n4eA1 VAL 265 HB -0.01 0.05 -0.04 -0.04 2.12 2.08 3n4eA1 VAL 265 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.86 3n4eA1 VAL 265 HG23 -0.01 -0.04 -0.00 -0.04 0.95 0.86 3n4eA1 ARG 266 H 0.02 0.16 0.21 -0.55 8.46 8.29 3n4eA1 ARG 266 HA 0.02 0.26 0.82 -0.75 4.34 4.69 3n4eA1 ARG 266 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 3n4eA1 ARG 266 HB3 0.02 0.02 0.16 -0.04 1.80 1.95 3n4eA1 ARG 266 HG2 0.02 0.17 -0.21 -0.04 1.67 1.60 3n4eA1 ARG 266 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.61 3n4eA1 ARG 266 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 3n4eA1 ARG 266 HD3 0.02 0.09 -0.10 -0.04 3.22 3.19 3n4eA1 VAL 268 HA -0.03 0.04 0.38 -0.75 4.13 3.76 3n4eA1 VAL 268 HB 0.01 -0.17 0.01 -0.04 2.12 1.92 3n4eA1 VAL 268 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3n4eA1 VAL 268 HG23 0.14 0.05 -0.10 -0.04 0.95 1.00 3n4eA1 GLN 269 H -0.07 0.07 0.13 -0.55 8.47 8.06 3n4eA1 GLN 269 HA -0.22 0.27 0.48 -0.75 4.36 4.14 3n4eA1 GLN 269 HB2 -0.02 -0.38 -0.19 -0.04 2.15 1.52 3n4eA1 GLN 269 HB3 -0.00 0.03 -0.07 -0.04 2.02 1.94 3n4eA1 GLN 269 HG2 -0.12 0.38 -0.39 -0.04 2.40 2.24 3n4eA1 GLN 269 HG3 -0.05 -0.00 -0.29 -0.04 2.39 2.01 3n4eA1 GLN 269 HE21 0.19 -0.15 -0.20 -0.04 6.97 6.77 3n4eA1 GLN 269 HE22 -0.08 0.35 -0.18 -0.04 7.69 7.75 3n4eA1 PRO 270 HA -0.08 0.23 0.46 -0.51 4.44 4.53 3n4eA1 PRO 270 HB2 0.03 0.01 -0.09 -0.04 2.28 2.19 3n4eA1 PRO 270 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 3n4eA1 PRO 270 HG2 -0.01 0.04 -0.12 -0.04 2.03 1.90 3n4eA1 PRO 270 HG3 0.16 0.04 -0.09 -0.04 2.03 2.11 3n4eA1 PRO 270 HD2 -0.33 0.28 -0.26 -0.04 3.68 3.32 3n4eA1 PRO 270 HD3 -0.04 0.06 -0.16 -0.04 3.65 3.47 3n4eA1 ASP 271 H -0.01 0.21 0.22 -0.55 8.40 8.28 3n4eA1 ASP 271 HA 0.05 0.37 0.98 -0.75 4.63 5.27 3n4eA1 ASP 271 HB2 0.22 0.04 0.01 -0.04 2.71 2.94 3n4eA1 ASP 271 HB3 0.08 -0.03 0.21 -0.04 2.70 2.92 3n4eA1 ILE 272 H 0.04 0.32 0.15 -0.55 8.25 8.21 3n4eA1 ILE 272 HA 0.06 0.14 0.28 -0.75 4.18 3.91 3n4eA1 ILE 272 HB 0.03 0.13 0.04 -0.04 1.89 2.04 3n4eA1 ILE 272 HG12 0.04 -0.15 -0.12 -0.04 1.49 1.22 3n4eA1 ILE 272 HG13 0.04 0.22 -0.18 -0.04 1.21 1.25 3n4eA1 ILE 272 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 3n4eA1 ILE 272 HD13 -0.02 -0.01 -0.30 -0.04 0.88 0.51 3n4eA1 VAL 273 H 0.08 0.05 -0.27 -0.55 8.24 7.55 3n4eA1 VAL 273 HA 0.08 0.30 0.96 -0.75 4.13 4.72 3n4eA1 VAL 273 HB 0.07 0.02 -0.10 -0.04 2.12 2.08 3n4eA1 VAL 273 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 3n4eA1 VAL 273 HG23 0.08 -0.02 -0.16 -0.04 0.95 0.80 3n4eA1 LYS 274 H 0.10 0.52 -0.19 -0.55 8.42 8.30 3n4eA1 LYS 274 HA 0.12 0.09 0.81 -0.75 4.32 4.58 3n4eA1 LYS 274 HB2 0.12 0.15 0.23 -0.04 1.87 2.32 3n4eA1 LYS 274 HB3 0.35 -0.02 0.15 -0.04 1.79 2.23 3n4eA1 LYS 274 HG2 0.14 -0.03 0.02 -0.04 1.46 1.54 3n4eA1 LYS 274 HG3 0.12 -0.12 -0.09 -0.04 1.46 1.33 3n4eA1 LYS 274 HD2 -0.03 0.14 0.14 -0.04 1.69 1.90 3n4eA1 LYS 274 HD3 0.15 -0.00 0.08 -0.04 1.68 1.87 3n4eA1 LYS 274 HE2 0.10 -0.07 -0.05 -0.04 2.99 2.93 3n4eA1 LYS 274 HE3 -0.20 -0.00 -0.04 -0.04 2.99 2.71 3n4eA1 GLY 276 HA2 0.10 -0.03 0.22 -0.51 4.01 3.79 3n4eA1 GLY 276 HA3 0.09 -0.04 0.16 -0.51 4.01 3.72 3n4eA1 GLY 277 H 0.09 0.24 0.22 -0.55 8.43 8.43 3n4eA1 GLY 277 HA2 0.08 0.19 0.46 -0.51 4.01 4.23 3n4eA1 GLY 277 HA3 0.12 -0.02 0.64 -0.51 4.01 4.24 3n4eA1 ILE 278 H 0.01 0.06 0.09 -0.55 8.25 7.86 3n4eA1 ILE 278 HA -0.16 0.12 0.38 -0.75 4.18 3.77 3n4eA1 ILE 278 HB -0.97 -0.06 0.10 -0.04 1.89 0.92 3n4eA1 ILE 278 HG12 -0.32 0.12 0.03 -0.04 1.49 1.28 3n4eA1 ILE 278 HG13 -0.16 -0.11 0.03 -0.04 1.21 0.93 3n4eA1 ILE 278 HG23 -1.22 0.03 -0.17 -0.04 0.93 -0.46 3n4eA1 ILE 278 HD13 -0.28 -0.01 0.04 -0.04 0.88 0.59 3n4eA1 THR 279 H 0.27 0.01 -0.05 -0.55 8.28 7.96 3n4eA1 THR 279 HA 0.24 0.09 0.39 -0.75 4.39 4.36 3n4eA1 THR 279 HB 0.29 0.05 0.03 -0.04 4.32 4.65 3n4eA1 THR 279 HG23 0.25 -0.00 -0.08 -0.04 1.22 1.34 3n4eA1 GLY 280 H 0.13 0.48 -0.37 -0.55 8.43 8.13 3n4eA1 GLY 280 HA2 0.10 0.02 0.15 -0.51 4.01 3.76 3n4eA1 GLY 280 HA3 0.10 -0.05 0.14 -0.51 4.01 3.69 3n4eA1 GLN 283 HA 0.01 -0.07 0.34 -0.75 4.36 3.89 3n4eA1 GLN 283 HB2 0.06 0.15 -0.73 -0.04 2.15 1.58 3n4eA1 GLN 283 HB3 0.05 -0.12 -0.11 -0.04 2.02 1.79 3n4eA1 GLN 283 HG2 0.05 -0.06 -0.03 -0.04 2.40 2.33 3n4eA1 GLN 283 HG3 0.07 0.25 -0.07 -0.04 2.39 2.60 3n4eA1 GLN 283 HE21 0.08 -0.04 -0.07 -0.04 6.97 6.89 3n4eA1 GLN 283 HE22 0.08 0.02 -0.05 -0.04 7.69 7.69 3n4eA1 CYS 284 H 0.03 0.66 0.11 -0.55 8.50 8.76 3n4eA1 CYS 284 HA 0.04 -0.02 0.54 -0.75 4.58 4.38 3n4eA1 CYS 284 HB2 0.20 0.04 -0.02 -0.04 2.97 3.15 3n4eA1 CYS 284 HB3 0.34 0.01 -0.07 -0.04 2.97 3.21 3n4eA1 ALA 285 H -0.33 0.22 -0.24 -0.55 8.40 7.50 3n4eA1 ALA 285 HA -1.38 0.11 0.33 -0.75 4.34 2.65 3n4eA1 ALA 285 HB3 -0.54 0.04 -0.02 -0.04 1.41 0.85 3n4eA1 ALA 286 H -0.13 0.13 -0.35 -0.55 8.40 7.50 3n4eA1 ALA 286 HA 0.00 0.08 0.44 -0.75 4.34 4.11 3n4eA1 ALA 286 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3n4eA1 LEU 287 H -0.00 0.61 -0.04 -0.55 8.37 8.39 3n4eA1 LEU 287 HA 0.10 -0.03 0.47 -0.75 4.35 4.15 3n4eA1 LEU 287 HB2 0.06 -0.04 0.11 -0.04 1.64 1.73 3n4eA1 LEU 287 HB3 0.04 0.13 0.15 -0.04 1.64 1.92 3n4eA1 LEU 287 HG 0.05 0.07 -0.21 -0.04 1.64 1.51 3n4eA1 LEU 287 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 3n4eA1 LEU 287 HD23 0.01 -0.04 -0.08 -0.04 0.89 0.74 3n4eA1 ALA 288 H -0.02 0.57 -0.26 -0.55 8.40 8.15 3n4eA1 ALA 288 HA 0.10 -0.03 0.37 -0.75 4.34 4.03 3n4eA1 ALA 288 HB3 0.08 0.09 -0.01 -0.04 1.41 1.52 3n4eA1 HIS 289 H 0.07 0.50 -0.10 -0.55 8.41 8.33 3n4eA1 HIS 289 HA 0.01 0.08 0.45 -0.75 4.63 4.41 3n4eA1 HIS 289 HB2 -0.08 0.07 0.13 -0.04 3.26 3.35 3n4eA1 HIS 289 HB3 -0.05 0.01 0.16 -0.04 3.20 3.28 3n4eA1 HIS 289 HD2 -0.03 -0.05 -0.03 -0.04 6.97 6.81 3n4eA1 HIS 289 HE1 0.00 -0.02 0.03 -0.04 7.75 7.72 3n4eA1 ALA 290 H 0.03 0.53 -0.12 -0.55 8.40 8.30 3n4eA1 ALA 290 HA -0.17 0.00 0.53 -0.75 4.34 3.95 3n4eA1 ALA 290 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 3n4eA1 HIS 291 H 0.13 0.44 -0.23 -0.55 8.41 8.20 3n4eA1 HIS 291 HA -0.02 0.09 0.69 -0.75 4.63 4.63 3n4eA1 HIS 291 HB2 0.01 0.09 0.06 -0.04 3.26 3.39 3n4eA1 HIS 291 HB3 0.00 -0.00 0.07 -0.04 3.20 3.23 3n4eA1 HIS 291 HD2 0.00 0.21 0.05 -0.04 6.97 7.19 3n4eA1 HIS 291 HE1 0.00 -0.07 -0.03 -0.04 7.75 7.61 3n4eA1 GLY 292 H 0.01 0.27 -0.26 -0.55 8.43 7.90 3n4eA1 GLY 292 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 3n4eA1 GLY 292 HA3 0.01 -0.04 0.38 -0.51 4.01 3.86 3n4eA1 VAL 293 H 0.09 0.37 -0.02 -0.55 8.24 8.13 3n4eA1 VAL 293 HA 0.04 0.21 0.99 -0.75 4.13 4.62 3n4eA1 VAL 293 HB 0.04 -0.05 -0.04 -0.04 2.12 2.03 3n4eA1 VAL 293 HG13 0.05 0.00 -0.15 -0.04 0.97 0.84 3n4eA1 VAL 293 HG23 0.08 0.00 -0.19 -0.04 0.95 0.80 3n4eA1 GLU 294 H 0.02 0.49 0.26 -0.55 8.60 8.83 3n4eA1 GLU 294 HA 0.05 0.09 0.56 -0.75 4.29 4.24 3n4eA1 GLU 294 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 3n4eA1 GLU 294 HB3 -0.06 -0.01 -0.04 -0.04 1.99 1.83 3n4eA1 GLU 294 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 3n4eA1 GLU 294 HG3 -0.01 0.03 0.09 -0.04 2.34 2.40 3n4eA1 PHE 295 H 0.13 0.28 0.13 -0.55 8.34 8.33 3n4eA1 PHE 295 HA -0.03 0.21 0.84 -0.75 4.62 4.90 3n4eA1 PHE 295 HB2 0.00 0.04 -0.06 -0.04 3.15 3.09 3n4eA1 PHE 295 HB3 -0.02 0.04 0.13 -0.04 3.06 3.17 3n4eA1 PHE 295 HD2 -0.01 0.08 -0.13 -0.04 7.28 7.18 3n4eA1 PHE 295 HE2 -0.01 -0.06 -0.20 -0.04 7.38 7.06 3n4eA1 PHE 295 HZ -0.00 -0.08 -0.16 -0.04 7.32 7.04 3n4eA1 VAL 296 H -0.37 0.69 0.08 -0.55 8.24 8.09 3n4eA1 VAL 296 HA -0.19 0.21 0.75 -0.75 4.13 4.15 3n4eA1 VAL 296 HB -0.25 -0.07 -0.08 -0.04 2.12 1.68 3n4eA1 VAL 296 HG13 -0.27 -0.00 -0.18 -0.04 0.97 0.48 3n4eA1 VAL 296 HG23 -0.21 0.01 -0.39 -0.04 0.95 0.31 3n4eA1 PRO 297 HA -0.25 -0.01 0.12 -0.51 4.44 3.79 3n4eA1 PRO 297 HB2 -0.12 -0.08 -0.10 -0.04 2.28 1.94 3n4eA1 PRO 297 HB3 -0.17 0.08 0.08 -0.04 2.02 1.96 3n4eA1 PRO 297 HG2 -0.13 0.02 -0.03 -0.04 2.03 1.85 3n4eA1 PRO 297 HG3 -0.73 0.02 -0.06 -0.04 2.03 1.22 3n4eA1 PRO 297 HD2 -0.15 0.10 0.04 -0.04 3.68 3.63 3n4eA1 PRO 297 HD3 -0.35 0.29 -0.15 -0.04 3.65 3.40 3n4eA1 HIS 298 H 0.03 0.34 -0.15 -0.55 8.41 8.08 3n4eA1 HIS 298 HA 0.01 0.09 0.65 -0.75 4.63 4.63 3n4eA1 HIS 298 HB2 -0.01 0.02 0.05 -0.04 3.26 3.28 3n4eA1 HIS 298 HB3 -0.03 0.04 0.02 -0.04 3.20 3.18 3n4eA1 HIS 298 HD2 0.06 0.01 -0.07 -0.04 6.97 6.92 3n4eA1 HIS 298 HE1 0.03 -0.05 -0.13 -0.04 7.75 7.56 3n4eA1 GLN 299 H -0.42 0.27 0.04 -0.55 8.47 7.81 3n4eA1 GLN 299 HA -0.12 -0.09 0.41 -0.75 4.36 3.81 3n4eA1 GLN 299 HB2 -0.07 0.12 -0.13 -0.04 2.15 2.03 3n4eA1 GLN 299 HB3 -0.12 0.14 -0.04 -0.04 2.02 1.97 3n4eA1 GLN 299 HG2 -0.05 0.10 -0.16 -0.04 2.40 2.25 3n4eA1 GLN 299 HG3 -0.04 0.04 -0.33 -0.04 2.39 2.02 3n4eA1 GLN 299 HE21 0.04 -0.19 -0.01 -0.04 6.97 6.77 3n4eA1 GLN 299 HE22 -0.01 0.17 0.03 -0.04 7.69 7.83 3n4eA1 THR 300 H -0.08 0.03 0.07 -0.55 8.28 7.75 3n4eA1 THR 300 HA -0.08 0.25 0.91 -0.75 4.39 4.72 3n4eA1 THR 300 HB 0.02 0.05 0.08 -0.04 4.32 4.43 3n4eA1 THR 300 HG23 -0.16 -0.01 -0.19 -0.04 1.22 0.81 3n4eA1 GLN 301 H 0.01 -0.02 0.02 -0.55 8.47 7.93 3n4eA1 GLN 301 HA 0.07 0.35 0.85 -0.75 4.36 4.88 3n4eA1 GLN 301 HB2 0.08 -0.15 0.02 -0.04 2.15 2.06 3n4eA1 GLN 301 HB3 0.11 0.00 0.02 -0.04 2.02 2.11 3n4eA1 GLN 301 HG2 0.05 -0.12 -0.05 -0.04 2.40 2.24 3n4eA1 GLN 301 HG3 0.04 0.04 -0.04 -0.04 2.39 2.39 3n4eA1 GLN 301 HE21 0.04 0.11 -0.10 -0.04 6.97 6.98 3n4eA1 GLN 301 HE22 0.05 -0.13 -0.13 -0.04 7.69 7.44 3n4eA1 PRO 302 HA -0.04 0.18 0.46 -0.51 4.44 4.54 3n4eA1 PRO 302 HB2 0.15 0.01 0.05 -0.04 2.28 2.45 3n4eA1 PRO 302 HB3 0.18 0.10 0.15 -0.04 2.02 2.41 3n4eA1 PRO 302 HG2 0.17 0.08 -0.03 -0.04 2.03 2.21 3n4eA1 PRO 302 HG3 0.15 0.12 0.07 -0.04 2.03 2.34 3n4eA1 PRO 302 HD2 0.18 -0.01 0.13 -0.04 3.68 3.94 3n4eA1 PRO 302 HD3 0.11 0.21 0.25 -0.04 3.65 4.18 3n4eA1 GLY 303 H 0.11 0.01 -0.21 -0.55 8.43 7.79 3n4eA1 GLY 303 HA2 -0.27 0.27 0.75 -0.51 4.01 4.25 3n4eA1 GLY 303 HA3 -0.69 0.04 0.31 -0.51 4.01 3.15 3n4eA1 VAL 304 H -0.16 0.18 0.02 -0.55 8.24 7.73 3n4eA1 VAL 304 HA -0.13 0.11 0.13 -0.75 4.13 3.49 3n4eA1 VAL 304 HB 0.36 -0.03 -0.02 -0.04 2.12 2.38 3n4eA1 VAL 304 HG13 0.21 -0.00 -0.31 -0.04 0.97 0.83 3n4eA1 VAL 304 HG23 -0.09 0.03 -0.10 -0.04 0.95 0.74 3n4eA1 GLY 305 H 0.15 0.04 -0.21 -0.55 8.43 7.87 3n4eA1 GLY 305 HA2 0.09 0.07 0.32 -0.51 4.01 3.98 3n4eA1 GLY 305 HA3 0.09 -0.01 0.19 -0.51 4.01 3.77 3n4eA1 HIS 306 H 0.14 0.07 -0.45 -0.55 8.41 7.63 3n4eA1 HIS 306 HA -0.14 0.04 0.39 -0.75 4.63 4.16 3n4eA1 HIS 306 HB2 -0.14 0.16 0.09 -0.04 3.26 3.33 3n4eA1 HIS 306 HB3 -0.02 0.13 -0.19 -0.04 3.20 3.08 3n4eA1 HIS 306 HD2 -0.61 0.04 -0.18 -0.04 6.97 6.17 3n4eA1 HIS 306 HE1 -2.58 0.05 -0.10 -0.04 7.75 5.08 3n4eA1 PHE 307 H 0.31 0.45 -0.26 -0.55 8.34 8.29 3n4eA1 PHE 307 HA -0.22 0.09 0.36 -0.75 4.62 4.08 3n4eA1 PHE 307 HB2 -0.04 0.01 0.06 -0.04 3.15 3.14 3n4eA1 PHE 307 HB3 0.06 0.01 -0.04 -0.04 3.06 3.05 3n4eA1 PHE 307 HD2 0.03 0.24 -0.06 -0.04 7.28 7.44 3n4eA1 PHE 307 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 3n4eA1 PHE 307 HZ 0.01 0.26 0.05 -0.04 7.32 7.59 3n4eA1 ALA 308 H 0.11 0.50 -0.04 -0.55 8.40 8.43 3n4eA1 ALA 308 HA 0.07 0.02 0.45 -0.75 4.34 4.12 3n4eA1 ALA 308 HB3 0.04 -0.01 0.08 -0.04 1.41 1.49 3n4eA1 ASN 309 H -0.06 0.50 -0.23 -0.55 8.53 8.19 3n4eA1 ASN 309 HA -0.05 -0.02 0.40 -0.75 4.76 4.34 3n4eA1 ASN 309 HB2 -0.08 -0.04 0.11 -0.04 2.88 2.84 3n4eA1 ASN 309 HB3 -0.22 0.17 0.13 -0.04 2.79 2.83 3n4eA1 ASN 309 HD21 -0.10 0.06 -0.11 -0.04 7.03 6.84 3n4eA1 ASN 309 HD22 -0.16 0.04 -0.08 -0.04 7.74 7.49 3n4eA1 ILE 310 H -0.34 0.50 -0.11 -0.55 8.25 7.74 3n4eA1 ILE 310 HA -0.19 0.08 0.43 -0.75 4.18 3.74 3n4eA1 ILE 310 HB -0.30 0.00 0.01 -0.04 1.89 1.56 3n4eA1 ILE 310 HG12 -0.64 0.09 0.12 -0.04 1.49 1.02 3n4eA1 ILE 310 HG13 -0.48 0.01 -0.10 -0.04 1.21 0.60 3n4eA1 ILE 310 HG23 -0.64 0.03 -0.04 -0.04 0.93 0.24 3n4eA1 ILE 310 HD13 -0.64 -0.02 -0.14 -0.04 0.88 0.04 3n4eA1 HIS 311 H -0.03 0.45 -0.14 -0.55 8.41 8.14 3n4eA1 HIS 311 HA -0.03 0.04 0.56 -0.75 4.63 4.45 3n4eA1 HIS 311 HB2 -0.06 0.11 0.17 -0.04 3.26 3.44 3n4eA1 HIS 311 HB3 -0.04 -0.06 -0.07 -0.04 3.20 2.99 3n4eA1 HIS 311 HD2 0.07 0.16 0.02 -0.04 6.97 7.18 3n4eA1 HIS 311 HE1 0.24 0.03 0.06 -0.04 7.75 8.04 3n4eA1 VAL 312 H 0.01 0.40 -0.15 -0.55 8.24 7.95 3n4eA1 VAL 312 HA -0.01 0.05 0.39 -0.75 4.13 3.81 3n4eA1 VAL 312 HB 0.02 0.10 0.14 -0.04 2.12 2.34 3n4eA1 VAL 312 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.87 3n4eA1 VAL 312 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 3n4eA1 LEU 313 H -0.02 0.41 -0.14 -0.55 8.37 8.08 3n4eA1 LEU 313 HA 0.07 0.07 0.33 -0.75 4.35 4.06 3n4eA1 LEU 313 HB2 -0.05 -0.00 0.11 -0.04 1.64 1.66 3n4eA1 LEU 313 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 3n4eA1 LEU 313 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 3n4eA1 LEU 313 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3n4eA1 LEU 313 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 3n4eA1 SER 314 H -0.04 0.40 -0.32 -0.55 8.46 7.95 3n4eA1 SER 314 HA -0.01 0.06 0.54 -0.75 4.49 4.33 3n4eA1 SER 314 HB2 -0.24 0.03 0.21 -0.04 3.95 3.91 3n4eA1 SER 314 HB3 -0.20 0.10 0.20 -0.04 3.93 3.99 3n4eA1 THR 315 H 0.07 0.39 -0.49 -0.55 8.28 7.70 3n4eA1 THR 315 HA 0.21 0.10 0.66 -0.75 4.39 4.61 3n4eA1 THR 315 HB 0.09 -0.00 0.15 -0.04 4.32 4.52 3n4eA1 THR 315 HG23 0.07 0.07 0.01 -0.04 1.22 1.33 3n4eA1 LEU 316 H 0.12 0.34 -0.35 -0.55 8.37 7.93 3n4eA1 LEU 316 HA -0.04 0.10 0.44 -0.75 4.35 4.09 3n4eA1 LEU 316 HB2 0.05 -0.08 -0.00 -0.04 1.64 1.57 3n4eA1 LEU 316 HB3 0.03 0.15 0.12 -0.04 1.64 1.90 3n4eA1 LEU 316 HG -0.08 0.03 -0.38 -0.04 1.64 1.17 3n4eA1 LEU 316 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.82 3n4eA1 LEU 316 HD23 0.13 0.01 -0.07 -0.04 0.89 0.91 3n4eA1 HIS 318 HA -0.23 -0.02 0.21 -0.75 4.63 3.84 3n4eA1 HIS 318 HB2 -0.09 0.00 0.08 -0.04 3.26 3.21 3n4eA1 HIS 318 HB3 -0.08 0.02 0.04 -0.04 3.20 3.13 3n4eA1 HIS 318 HD2 -0.25 0.01 0.03 -0.04 6.97 6.72 3n4eA1 HIS 318 HE1 0.04 -0.03 0.01 -0.04 7.75 7.73 3n4eA1 THR 320 HA -0.05 -0.09 0.13 -0.75 4.39 3.63 3n4eA1 THR 320 HB -0.07 -0.07 -0.03 -0.04 4.32 4.11 3n4eA1 THR 320 HG23 -0.04 0.03 -0.26 -0.04 1.22 0.90 3n4eA1 LYS 321 H -0.09 0.33 0.15 -0.55 8.42 8.25 3n4eA1 LYS 321 HA -0.12 0.14 0.83 -0.75 4.32 4.42 3n4eA1 LYS 321 HB2 -0.29 0.02 -0.07 -0.04 1.87 1.49 3n4eA1 LYS 321 HB3 -0.47 -0.07 -0.04 -0.04 1.79 1.17 3n4eA1 LYS 321 HG2 -0.26 -0.00 -0.45 -0.04 1.46 0.71 3n4eA1 LYS 321 HG3 -0.59 -0.06 -0.19 -0.04 1.46 0.58 3n4eA1 LYS 321 HD2 -0.90 -0.11 -0.14 -0.04 1.69 0.50 3n4eA1 LYS 321 HD3 -0.20 0.14 -0.10 -0.04 1.68 1.47 3n4eA1 LYS 321 HE2 -0.45 -0.06 -0.18 -0.04 2.99 2.26 3n4eA1 LYS 321 HE3 0.06 -0.08 -0.17 -0.04 2.99 2.76 3n4eA1 PRO 322 HA 0.03 0.19 0.30 -0.51 4.44 4.45 3n4eA1 PRO 322 HB2 0.26 -0.10 -0.59 -0.04 2.28 1.81 3n4eA1 PRO 322 HB3 0.02 0.02 -0.55 -0.04 2.02 1.46 3n4eA1 PRO 322 HG2 0.12 -0.06 -0.24 -0.04 2.03 1.81 3n4eA1 PRO 322 HG3 0.02 0.09 -0.14 -0.04 2.03 1.96 3n4eA1 PRO 322 HD2 -0.01 -0.01 -0.06 -0.04 3.68 3.56 3n4eA1 PRO 322 HD3 -0.04 0.20 0.08 -0.04 3.65 3.85 3n4eA1 VAL 323 H 0.06 0.73 0.23 -0.55 8.24 8.71 3n4eA1 VAL 323 HA 0.01 0.11 0.59 -0.75 4.13 4.09 3n4eA1 VAL 323 HB 0.35 -0.00 0.06 -0.04 2.12 2.49 3n4eA1 VAL 323 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 3n4eA1 VAL 323 HG23 0.05 0.03 -0.04 -0.04 0.95 0.94 3n4eA1 GLU 324 H -0.13 0.20 0.09 -0.55 8.60 8.21 3n4eA1 GLU 324 HA -1.30 0.03 0.44 -0.75 4.29 2.70 3n4eA1 GLU 324 HB2 -0.17 0.13 0.06 -0.04 2.09 2.08 3n4eA1 GLU 324 HB3 -0.20 -0.02 0.14 -0.04 1.99 1.86 3n4eA1 GLU 324 HG2 -0.22 0.02 -0.22 -0.04 2.34 1.88 3n4eA1 GLU 324 HG3 -0.42 -0.03 -0.09 -0.04 2.34 1.77 3n4eA1 LEU 325 H -0.43 0.42 0.25 -0.55 8.37 8.07 3n4eA1 LEU 325 HA -0.08 0.10 0.82 -0.75 4.35 4.43 3n4eA1 LEU 325 HB2 0.06 0.04 -0.08 -0.04 1.64 1.62 3n4eA1 LEU 325 HB3 -0.15 0.11 0.16 -0.04 1.64 1.72 3n4eA1 LEU 325 HG -0.27 -0.02 -0.16 -0.04 1.64 1.15 3n4eA1 LEU 325 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 3n4eA1 LEU 325 HD23 -0.68 -0.01 -0.11 -0.04 0.89 0.05 3n4eA1 ALA 326 H -0.01 0.15 0.02 -0.55 8.40 8.01 3n4eA1 ALA 326 HA 0.04 0.19 0.49 -0.75 4.34 4.31 3n4eA1 ALA 326 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3n4eA1 ASP 327 H 0.08 0.03 0.20 -0.55 8.40 8.16 3n4eA1 ASP 327 HA 0.13 0.06 0.44 -0.75 4.63 4.51 3n4eA1 ASP 327 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 3n4eA1 ASP 327 HB3 0.03 0.00 0.11 -0.04 2.70 2.79 3n4eA1 ARG 328 H -0.02 0.13 0.20 -0.55 8.46 8.21 3n4eA1 ARG 328 HA -0.20 0.00 0.38 -0.75 4.34 3.76 3n4eA1 ARG 328 HB2 -0.01 0.00 -0.03 -0.04 1.90 1.82 3n4eA1 ARG 328 HB3 -0.07 0.00 0.18 -0.04 1.80 1.87 3n4eA1 ARG 328 HG2 -0.02 0.00 -0.10 -0.04 1.67 1.50 3n4eA1 ARG 328 HG3 -0.03 0.00 -0.02 -0.04 1.67 1.58 3n4eA1 ARG 328 HD2 -0.09 -0.02 0.09 -0.04 3.22 3.16 3n4eA1 ARG 328 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 3n4eA1 TRP 329 H 0.02 0.23 -0.15 -0.55 7.97 7.51 3n4eA1 TRP 329 HA 0.00 0.10 0.43 -0.75 4.62 4.40 3n4eA1 TRP 329 HB2 -0.02 0.06 0.01 -0.04 3.23 3.23 3n4eA1 TRP 329 HB3 -0.01 0.09 -0.02 -0.04 3.23 3.25 3n4eA1 TRP 329 HD1 -0.00 0.28 0.00 -0.04 7.22 7.46 3n4eA1 TRP 329 HE1 -0.00 0.00 -0.04 -0.04 10.20 10.12 3n4eA1 TRP 329 HE3 0.01 0.10 -0.26 -0.04 7.59 7.40 3n4eA1 TRP 329 HZ2 -0.00 0.03 -0.06 -0.04 7.44 7.36 3n4eA1 TRP 329 HZ3 0.02 0.05 -0.01 -0.04 7.13 7.14 3n4eA1 TRP 329 HH2 0.01 0.05 -0.02 -0.04 7.19 7.19 3n4eA1 ASP 330 H -0.80 -0.01 -0.26 -0.55 8.40 6.78 3n4eA1 ASP 330 HA -0.23 0.13 0.43 -0.75 4.63 4.21 3n4eA1 ASP 330 HB2 -0.27 0.05 0.07 -0.04 2.71 2.53 3n4eA1 ASP 330 HB3 -0.69 0.01 0.08 -0.04 2.70 2.06 3n4eA1 ARG 331 H -0.04 0.38 -0.47 -0.55 8.46 7.77 3n4eA1 ARG 331 HA -0.01 0.12 0.45 -0.75 4.34 4.15 3n4eA1 ARG 331 HB2 0.01 0.10 0.19 -0.04 1.90 2.17 3n4eA1 ARG 331 HB3 -0.01 -0.07 0.14 -0.04 1.80 1.82 3n4eA1 ARG 331 HG2 0.07 0.06 0.01 -0.04 1.67 1.77 3n4eA1 ARG 331 HG3 0.09 -0.05 -0.22 -0.04 1.67 1.44 3n4eA1 ARG 331 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 3n4eA1 ARG 331 HD3 0.02 -0.01 0.06 -0.04 3.22 3.25 3n4eA1 GLY 332 H 0.12 0.42 -0.42 -0.55 8.43 8.01 3n4eA1 GLY 332 HA2 0.27 -0.09 0.43 -0.51 4.01 4.11 3n4eA1 GLY 332 HA3 0.21 0.01 0.21 -0.51 4.01 3.93 3n4eA1 ARG 333 H 0.07 0.35 -0.12 -0.55 8.46 8.22 3n4eA1 ARG 333 HA 0.03 0.12 0.76 -0.75 4.34 4.49 3n4eA1 ARG 333 HB2 0.01 0.05 0.10 -0.04 1.90 2.02 3n4eA1 ARG 333 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 3n4eA1 ARG 333 HG2 0.08 0.15 -0.05 -0.04 1.67 1.81 3n4eA1 ARG 333 HG3 0.10 -0.06 -0.04 -0.04 1.67 1.63 3n4eA1 ARG 333 HD2 0.10 0.02 -0.03 -0.04 3.22 3.27 3n4eA1 ARG 333 HD3 0.03 -0.05 0.02 -0.04 3.22 3.19 3n4eA1 PRO 334 HA -0.02 0.12 0.35 -0.51 4.44 4.38 3n4eA1 PRO 334 HB2 -0.05 -0.05 0.05 -0.04 2.28 2.19 3n4eA1 PRO 334 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 3n4eA1 PRO 334 HG2 -0.05 0.02 -0.00 -0.04 2.03 1.96 3n4eA1 PRO 334 HG3 -0.03 0.01 0.05 -0.04 2.03 2.01 3n4eA1 PRO 334 HD2 -0.05 0.18 0.25 -0.04 3.68 4.02 3n4eA1 PRO 334 HD3 -0.03 0.07 0.44 -0.04 3.65 4.08 3n4eA1 VAL 335 H -0.13 0.33 -0.13 -0.55 8.24 7.76 3n4eA1 VAL 335 HA -0.30 -0.04 0.37 -0.75 4.13 3.40 3n4eA1 VAL 335 HB -0.50 0.11 0.01 -0.04 2.12 1.70 3n4eA1 VAL 335 HG13 -1.06 -0.05 -0.11 -0.04 0.97 -0.29 3n4eA1 VAL 335 HG23 -0.17 0.02 -0.08 -0.04 0.95 0.67 3n4eA1 PHE 336 H -0.09 0.57 -0.03 -0.55 8.34 8.23 3n4eA1 PHE 336 HA -0.19 0.14 1.04 -0.75 4.62 4.85 3n4eA1 PHE 336 HB2 -0.07 0.15 -0.03 -0.04 3.15 3.16 3n4eA1 PHE 336 HB3 -0.15 -0.11 -0.05 -0.04 3.06 2.71 3n4eA1 PHE 336 HD2 -0.23 0.14 -0.11 -0.04 7.28 7.03 3n4eA1 PHE 336 HE2 -0.42 -0.01 -0.10 -0.04 7.38 6.80 3n4eA1 PHE 336 HZ -1.20 -0.03 -0.08 -0.04 7.32 5.97 3n4eA1 ARG 337 H 0.05 0.53 0.24 -0.55 8.46 8.73 3n4eA1 ARG 337 HA 0.04 0.15 0.60 -0.75 4.34 4.37 3n4eA1 ARG 337 HB2 0.01 -0.03 0.02 -0.04 1.90 1.87 3n4eA1 ARG 337 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 3n4eA1 ARG 337 HG2 -0.01 0.05 -0.13 -0.04 1.67 1.55 3n4eA1 ARG 337 HG3 -0.02 -0.02 -0.23 -0.04 1.67 1.35 3n4eA1 ARG 337 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.07 3n4eA1 ARG 337 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 3n4eA1 ASN 338 H 0.05 -0.04 -0.03 -0.55 8.53 7.96 3n4eA1 ASN 338 HA 0.11 0.27 0.75 -0.75 4.76 5.13 3n4eA1 ASN 338 HB2 0.18 0.08 0.16 -0.04 2.88 3.26 3n4eA1 ASN 338 HB3 0.08 -0.01 -0.06 -0.04 2.79 2.76 3n4eA1 ASN 338 HD21 0.02 0.42 0.21 -0.04 7.03 7.64 3n4eA1 ASN 338 HD22 0.18 0.01 0.08 -0.04 7.74 7.97 3n4eA1 PRO 339 HA 0.20 0.04 0.41 -0.51 4.44 4.58 3n4eA1 PRO 339 HB2 0.14 0.04 -0.03 -0.04 2.28 2.40 3n4eA1 PRO 339 HB3 0.15 -0.11 -0.09 -0.04 2.02 1.93 3n4eA1 PRO 339 HG2 0.19 0.16 -0.24 -0.04 2.03 2.09 3n4eA1 PRO 339 HG3 0.17 -0.03 -0.40 -0.04 2.03 1.73 3n4eA1 PRO 339 HD2 0.13 0.19 -0.29 -0.04 3.68 3.67 3n4eA1 PRO 339 HD3 0.14 0.10 -0.61 -0.04 3.65 3.24 3n4eA1 ALA 340 H -0.07 0.52 0.28 -0.55 8.40 8.59 3n4eA1 ALA 340 HA -0.48 0.00 0.27 -0.75 4.34 3.38 3n4eA1 ALA 340 HB3 -0.89 -0.03 0.10 -0.04 1.41 0.56 3n4eA1 GLU 341 H 0.05 0.13 0.02 -0.55 8.60 8.25 3n4eA1 GLU 341 HA -0.39 0.05 0.45 -0.75 4.29 3.64 3n4eA1 GLU 341 HB2 0.09 0.11 -0.14 -0.04 2.09 2.12 3n4eA1 GLU 341 HB3 0.05 -0.03 -0.04 -0.04 1.99 1.94 3n4eA1 GLU 341 HG2 0.54 0.06 0.10 -0.04 2.34 2.99 3n4eA1 GLU 341 HG3 0.24 -0.02 -0.11 -0.04 2.34 2.41 3n4eA1 PRO 342 HA -0.40 0.24 0.40 -0.51 4.44 4.18 3n4eA1 PRO 342 HB2 -0.35 0.08 -0.12 -0.04 2.28 1.85 3n4eA1 PRO 342 HB3 -0.74 -0.01 -0.12 -0.04 2.02 1.11 3n4eA1 PRO 342 HG2 -0.30 0.09 0.09 -0.04 2.03 1.86 3n4eA1 PRO 342 HG3 -0.55 -0.01 -0.01 -0.04 2.03 1.42 3n4eA1 PRO 342 HD2 -0.97 0.08 0.11 -0.04 3.68 2.86 3n4eA1 PRO 342 HD3 -0.88 0.06 -0.01 -0.04 3.65 2.77 3n4eA1 VAL 343 H -0.12 0.74 0.37 -0.55 8.24 8.68 3n4eA1 VAL 343 HA -0.04 0.15 0.81 -0.75 4.13 4.29 3n4eA1 VAL 343 HB -0.01 0.01 0.10 -0.04 2.12 2.18 3n4eA1 VAL 343 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.92 3n4eA1 VAL 343 HG23 0.00 0.04 -0.08 -0.04 0.95 0.87 3n4eA1 ASP 344 H -0.02 0.16 0.08 -0.55 8.40 8.08 3n4eA1 ASP 344 HA 0.00 0.05 0.31 -0.75 4.63 4.23 3n4eA1 ASP 344 HB2 0.00 0.09 -0.08 -0.04 2.71 2.68 3n4eA1 ASP 344 HB3 0.03 0.03 0.20 -0.04 2.70 2.91 3n4eA1 GLY 345 H -0.08 0.08 -0.39 -0.55 8.43 7.49 3n4eA1 GLY 345 HA2 -0.20 0.21 0.19 -0.51 4.01 3.70 3n4eA1 GLY 345 HA3 -0.14 0.19 0.44 -0.51 4.01 3.99 3n4eA1 HIS 346 H -0.09 0.44 -0.37 -0.55 8.41 7.85 3n4eA1 HIS 346 HA -0.27 0.23 0.93 -0.75 4.63 4.76 3n4eA1 HIS 346 HB2 -0.10 0.10 -0.09 -0.04 3.26 3.14 3n4eA1 HIS 346 HB3 -0.09 -0.08 -0.25 -0.04 3.20 2.74 3n4eA1 HIS 346 HD2 -0.05 -0.01 -0.73 -0.04 6.97 6.14 3n4eA1 HIS 346 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.61 3n4eA1 PHE 347 H -0.07 0.86 0.27 -0.55 8.34 8.84 3n4eA1 PHE 347 HA -0.07 0.12 0.79 -0.75 4.62 4.71 3n4eA1 PHE 347 HB2 -0.07 0.02 0.10 -0.04 3.15 3.16 3n4eA1 PHE 347 HB3 -0.05 -0.01 -0.09 -0.04 3.06 2.87 3n4eA1 PHE 347 HD2 -0.11 0.05 -0.15 -0.04 7.28 7.03 3n4eA1 PHE 347 HE2 -0.31 -0.00 -0.23 -0.04 7.38 6.80 3n4eA1 PHE 347 HZ -0.34 -0.03 -0.16 -0.04 7.32 6.76 3n4eA1 ALA 348 H 0.08 0.20 0.10 -0.55 8.40 8.23 3n4eA1 ALA 348 HA -0.00 0.25 0.92 -0.75 4.34 4.76 3n4eA1 ALA 348 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3n4eA1 LEU 349 H -0.08 0.61 0.25 -0.55 8.37 8.60 3n4eA1 LEU 349 HA -0.18 -0.02 0.64 -0.75 4.35 4.04 3n4eA1 LEU 349 HB2 -0.25 -0.01 0.05 -0.04 1.64 1.38 3n4eA1 LEU 349 HB3 -0.25 -0.02 0.22 -0.04 1.64 1.56 3n4eA1 LEU 349 HG -0.27 0.07 -0.14 -0.04 1.64 1.27 3n4eA1 LEU 349 HD13 -0.57 -0.07 0.04 -0.04 0.93 0.30 3n4eA1 LEU 349 HD23 -0.54 -0.00 -0.03 -0.04 0.89 0.27 3n4eA1 GLY 350 H -0.00 0.11 0.21 -0.55 8.43 8.20 3n4eA1 GLY 350 HA2 0.06 0.18 0.79 -0.51 4.01 4.53 3n4eA1 GLY 350 HA3 0.09 -0.02 0.34 -0.51 4.01 3.90 3n4eA1 ASP 351 H 0.11 0.11 0.09 -0.55 8.40 8.15 3n4eA1 ASP 351 HA 0.21 0.24 0.78 -0.75 4.63 5.11 3n4eA1 ASP 351 HB2 0.08 -0.03 0.08 -0.04 2.71 2.80 3n4eA1 ASP 351 HB3 0.07 0.02 0.15 -0.04 2.70 2.90 3n4eA1 ALA 352 H 0.14 0.05 -0.19 -0.55 8.40 7.84 3n4eA1 ALA 352 HA 0.07 0.09 0.48 -0.75 4.34 4.22 3n4eA1 ALA 352 HB3 0.10 -0.01 0.02 -0.04 1.41 1.47 3n4eA1 PRO 353 HA 0.03 0.12 -0.26 -0.51 4.44 3.82 3n4eA1 PRO 353 HB2 0.03 -0.09 -0.09 -0.04 2.28 2.09 3n4eA1 PRO 353 HB3 0.02 0.15 -0.05 -0.04 2.02 2.10 3n4eA1 PRO 353 HG2 0.03 -0.00 0.04 -0.04 2.03 2.05 3n4eA1 PRO 353 HG3 0.02 0.15 -0.07 -0.04 2.03 2.09 3n4eA1 PRO 353 HD2 0.05 0.01 0.13 -0.04 3.68 3.83 3n4eA1 PRO 353 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 3n4eA1 GLY 354 H 0.03 0.62 0.17 -0.55 8.43 8.71 3n4eA1 GLY 354 HA2 0.04 0.05 0.45 -0.51 4.01 4.04 3n4eA1 GLY 354 HA3 0.05 0.03 0.63 -0.51 4.01 4.22 3n4eA1 LEU 355 H 0.06 0.07 0.26 -0.55 8.37 8.22 3n4eA1 LEU 355 HA -0.01 0.10 0.53 -0.75 4.35 4.22 3n4eA1 LEU 355 HB2 0.06 -0.06 0.21 -0.04 1.64 1.80 3n4eA1 LEU 355 HB3 0.09 0.00 -0.03 -0.04 1.64 1.66 3n4eA1 LEU 355 HG 0.09 -0.02 0.11 -0.04 1.64 1.78 3n4eA1 LEU 355 HD13 0.12 -0.01 0.08 -0.04 0.93 1.08 3n4eA1 LEU 355 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.89 3n4eA1 GLY 356 H 0.09 0.17 -0.13 -0.55 8.43 8.01 3n4eA1 GLY 356 HA2 0.10 0.05 0.15 -0.51 4.01 3.79 3n4eA1 GLY 356 HA3 0.23 0.14 0.54 -0.51 4.01 4.42 3n4eA1 ILE 357 H -0.13 -0.06 -0.18 -0.55 8.25 7.34 3n4eA1 ILE 357 HA -0.81 0.18 0.54 -0.75 4.18 3.34 3n4eA1 ILE 357 HB -0.92 0.06 -0.10 -0.04 1.89 0.89 3n4eA1 ILE 357 HG12 -0.78 -0.08 -0.20 -0.04 1.49 0.38 3n4eA1 ILE 357 HG13 -0.53 0.05 -0.23 -0.04 1.21 0.45 3n4eA1 ILE 357 HG23 -0.16 -0.03 -0.02 -0.04 0.93 0.68 3n4eA1 ILE 357 HD13 -1.23 0.03 -0.23 -0.04 0.88 -0.60 3n4eA1 VAL 358 H -0.21 0.16 0.12 -0.55 8.24 7.76 3n4eA1 VAL 358 HA -0.05 0.23 1.10 -0.75 4.13 4.65 3n4eA1 VAL 358 HB -0.01 0.03 -0.06 -0.04 2.12 2.04 3n4eA1 VAL 358 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 3n4eA1 VAL 358 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.92 3n4eA1 VAL 359 H -0.07 0.21 0.12 -0.55 8.24 7.95 3n4eA1 VAL 359 HA -0.21 0.24 0.81 -0.75 4.13 4.22 3n4eA1 VAL 359 HB -0.17 -0.03 0.01 -0.04 2.12 1.89 3n4eA1 VAL 359 HG13 -0.61 0.01 -0.21 -0.04 0.97 0.13 3n4eA1 VAL 359 HG23 -1.11 0.01 -0.17 -0.04 0.95 -0.37 3n4eA1 ASP 360 H -0.23 0.74 0.26 -0.55 8.40 8.63 3n4eA1 ASP 360 HA -0.06 0.08 0.79 -0.75 4.63 4.69 3n4eA1 ASP 360 HB2 -0.08 0.10 0.04 -0.04 2.71 2.74 3n4eA1 ASP 360 HB3 -0.13 0.12 0.24 -0.04 2.70 2.89 3n4eA1 GLU 361 H -0.02 0.28 0.05 -0.55 8.60 8.37 3n4eA1 GLU 361 HA -0.00 0.08 0.28 -0.75 4.29 3.89 3n4eA1 GLU 361 HB2 0.02 -0.00 0.10 -0.04 2.09 2.17 3n4eA1 GLU 361 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 3n4eA1 GLU 361 HG2 0.09 0.04 -0.00 -0.04 2.34 2.42 3n4eA1 GLU 361 HG3 0.14 -0.01 -0.03 -0.04 2.34 2.40 3n4eA1 ASP 362 H -0.02 0.06 -0.23 -0.55 8.40 7.66 3n4eA1 ASP 362 HA -0.01 0.10 0.35 -0.75 4.63 4.32 3n4eA1 ASP 362 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 3n4eA1 ASP 362 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 3n4eA1 GLU 363 H -0.05 0.07 -0.13 -0.55 8.60 7.94 3n4eA1 GLU 363 HA -0.04 0.06 0.38 -0.75 4.29 3.93 3n4eA1 GLU 363 HB2 -0.10 0.07 0.06 -0.04 2.09 2.07 3n4eA1 GLU 363 HB3 -0.10 0.05 -0.16 -0.04 1.99 1.74 3n4eA1 GLU 363 HG2 -0.04 -0.11 -0.00 -0.04 2.34 2.15 3n4eA1 GLU 363 HG3 -0.06 0.10 -0.05 -0.04 2.34 2.29 3n4eA1 LEU 364 H -0.11 0.55 -0.17 -0.55 8.37 8.09 3n4eA1 LEU 364 HA -0.11 0.03 0.34 -0.75 4.35 3.86 3n4eA1 LEU 364 HB2 -0.22 0.04 0.04 -0.04 1.64 1.46 3n4eA1 LEU 364 HB3 -0.04 0.02 0.12 -0.04 1.64 1.69 3n4eA1 LEU 364 HG 0.04 -0.00 -0.29 -0.04 1.64 1.35 3n4eA1 LEU 364 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.58 3n4eA1 LEU 364 HD23 0.23 -0.02 -0.12 -0.04 0.89 0.95 3n4eA1 ALA 365 H -0.01 0.78 -0.03 -0.55 8.40 8.60 3n4eA1 ALA 365 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 3n4eA1 ALA 365 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3n4eA1 SER 366 H -0.01 0.39 -0.30 -0.55 8.46 7.99 3n4eA1 SER 366 HA -0.00 0.03 0.48 -0.75 4.49 4.25 3n4eA1 SER 366 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 3n4eA1 SER 366 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 3n4eA1 ARG 367 H -0.01 0.46 -0.25 -0.55 8.46 8.10 3n4eA1 ARG 367 HA -0.00 0.12 0.87 -0.75 4.34 4.58 3n4eA1 ARG 367 HB2 -0.04 0.05 0.09 -0.04 1.90 1.96 3n4eA1 ARG 367 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.78 3n4eA1 ARG 367 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.61 3n4eA1 ARG 367 HG3 -0.02 -0.06 -0.21 -0.04 1.67 1.34 3n4eA1 ARG 367 HD2 -0.05 -0.12 -0.07 -0.04 3.22 2.95 3n4eA1 ARG 367 HD3 -0.07 -0.08 -0.12 -0.04 3.22 2.90 3n4eA1 ALA 368 H 0.02 0.32 -0.05 -0.55 8.40 8.14 3n4eA1 ALA 368 HA 0.06 0.19 0.55 -0.75 4.34 4.39 3n4eA1 ALA 368 HB3 0.07 -0.04 -0.08 -0.04 1.41 1.32 3n4eA1 THR 369 H 0.05 0.69 0.35 -0.55 8.28 8.83 3n4eA1 THR 369 HA 0.03 0.14 0.88 -0.75 4.39 4.68 3n4eA1 THR 369 HB 0.03 -0.07 0.20 -0.04 4.32 4.45 3n4eA1 THR 369 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 3n4eA1 GLU 370 H 0.03 0.16 0.08 -0.55 8.60 8.32 3n4eA1 GLU 370 HA 0.05 0.17 0.78 -0.75 4.29 4.53 3n4eA1 GLU 370 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 3n4eA1 GLU 370 HB3 0.02 -0.04 0.05 -0.04 1.99 1.99 3n4eA1 GLU 370 HG2 0.03 0.08 -0.25 -0.04 2.34 2.15 3n4eA1 GLU 370 HG3 0.03 -0.00 0.01 -0.04 2.34 2.35 3n4eA1 ILE 371 H 0.04 0.68 0.35 -0.55 8.25 8.78 3n4eA1 ILE 371 HA 0.02 0.07 0.83 -0.75 4.18 4.35 3n4eA1 ILE 371 HB 0.03 -0.03 0.07 -0.04 1.89 1.92 3n4eA1 ILE 371 HG12 0.03 0.06 -0.05 -0.04 1.49 1.49 3n4eA1 ILE 371 HG13 0.03 -0.06 -0.08 -0.04 1.21 1.06 3n4eA1 ILE 371 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 3n4eA1 ILE 371 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 3n4eA1 THR 372 H 0.02 0.16 0.09 -0.55 8.28 8.00 3n4eA1 THR 372 HA 0.02 0.22 0.85 -0.75 4.39 4.72 3n4eA1 THR 372 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 3n4eA1 THR 372 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 3n4eA1 VAL 373 H 0.01 0.19 0.10 -0.55 8.24 7.99 3n4eA1 VAL 373 HA 0.01 0.02 0.57 -0.75 4.13 3.97 3n4eA1 VAL 373 HB 0.01 0.01 0.16 -0.04 2.12 2.25 3n4eA1 VAL 373 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 3n4eA1 VAL 373 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 3n4eA1 GLY 374 H 0.01 0.11 0.22 -0.55 8.43 8.21 3n4eA1 GLY 374 HA2 0.01 0.00 0.29 -0.51 4.01 3.79 3n4eA1 GLY 374 HA3 0.01 0.20 0.70 -0.51 4.01 4.41 3n4eA1 ARG 375 H 0.01 0.22 -0.04 -0.55 8.46 8.10 3n4eA1 ARG 375 HA 0.01 0.17 0.34 -0.75 4.34 4.11 3n4eA1 ARG 375 HB2 0.01 -0.01 0.05 -0.04 1.90 1.92 3n4eA1 ARG 375 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 3n4eA1 ARG 375 HG2 0.01 -0.01 0.05 -0.04 1.67 1.67 3n4eA1 ARG 375 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 3n4eA1 ARG 375 HD2 0.01 0.05 0.03 -0.04 3.22 3.27 3n4eA1 ARG 375 HD3 0.01 -0.04 0.11 -0.04 3.22 3.26