============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 23 1.040 15.314 -6.409 18.657 -99.200 -91.000 TRP6 23 1.020 13.813 -4.607 18.376 -99.200 -91.000 TRP 28 1.040 22.852 -15.154 16.844 -99.200 -91.000 TRP6 28 1.020 24.791 -14.073 17.644 -99.200 -91.000 TRP 30 1.040 27.765 -17.627 9.756 -99.200 -91.000 TRP6 30 1.020 27.971 -17.244 7.434 -99.200 -91.000 HIS 43 0.900 4.188 -18.074 9.553 -99.200 -91.000 TYR 59 0.840 17.560 -5.193 12.915 -99.200 -91.000 PHE 61 1.000 26.364 -8.168 9.932 -99.200 -91.000 HIS 63 0.900 19.549 -15.578 9.109 -99.200 -91.000 HIS 80 0.900 0.522 -2.634 5.381 -99.200 -91.000 HIS 88 0.900 29.322 -0.455 2.377 -99.200 -91.000 TRP 89 1.040 26.944 -6.621 5.392 -99.200 -91.000 TRP6 89 1.020 24.772 -5.749 5.073 -99.200 -91.000 PHE 100 1.000 31.646 1.183 5.797 -99.200 -91.000 HIS 130 0.900 19.588 0.922 11.337 -99.200 -91.000 TRP 131 1.040 22.341 4.308 13.252 -99.200 -91.000 TRP6 131 1.020 22.234 5.320 15.387 -99.200 -91.000 HIS 149 0.900 6.927 7.942 -3.513 -99.200 -91.000 PHE 162 1.000 18.222 11.489 9.281 -99.200 -91.000 PHE 170 1.000 14.074 12.305 4.303 -99.200 -91.000 PHE 186 1.000 12.573 2.953 34.627 -99.200 -91.000 TYR 197 0.840 10.702 17.879 12.767 -99.200 -91.000 HIS 201 0.900 7.403 19.962 10.720 -99.200 -91.000 TYR 208 0.840 15.423 2.893 18.832 -99.200 -91.000 PHE 226 1.000 21.934 -7.326 33.142 -99.200 -91.000 PHE 238 1.000 19.729 -2.439 32.466 -99.200 -91.000 PHE 243 1.000 19.121 -3.777 38.204 -99.200 -91.000 TYR 246 0.840 16.986 3.768 36.376 -99.200 -91.000 PHE 253 1.000 7.072 3.119 36.543 -99.200 -91.000 PHE 267 1.000 0.725 1.524 33.591 -99.200 -91.000 TRP 271 1.040 4.285 6.558 30.004 -99.200 -91.000 TRP6 271 1.020 6.280 7.123 28.873 -99.200 -91.000 TRP 282 1.040 6.165 -7.547 21.788 -99.200 -91.000 TRP6 282 1.020 4.809 -6.970 23.637 -99.200 -91.000 PHE 297 1.000 -2.804 -4.064 19.694 -99.200 -91.000 TRP 299 1.040 -4.782 -1.183 28.137 -99.200 -91.000 TRP6 299 1.020 -3.527 -0.021 29.764 -99.200 -91.000 HIS 316 0.900 10.875 5.005 44.097 -99.200 -91.000 PHE 325 1.000 23.593 29.849 40.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n2tA1 MET 1 HA -0.01 -0.02 0.19 -0.75 4.52 3.93 3n2tA1 MET 1 HB2 -0.02 -0.00 -0.00 -0.04 2.15 2.09 3n2tA1 MET 1 HB3 -0.01 -0.00 0.04 -0.04 2.03 2.02 3n2tA1 MET 1 HG2 -0.01 -0.00 0.03 -0.04 2.63 2.60 3n2tA1 MET 1 HG3 -0.02 -0.03 -0.01 -0.04 2.56 2.46 3n2tA1 MET 1 HE3 -0.02 0.00 -0.05 -0.04 2.10 1.99 3n2tA1 ALA 2 H -0.02 0.22 0.03 -0.55 8.40 8.08 3n2tA1 ALA 2 HA -0.03 -0.00 0.60 -0.75 4.34 4.16 3n2tA1 ALA 2 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 3n2tA1 SER 3 H -0.02 0.26 0.15 -0.55 8.46 8.30 3n2tA1 SER 3 HA -0.04 0.25 0.84 -0.75 4.49 4.78 3n2tA1 SER 3 HB2 -0.00 -0.03 -0.08 -0.04 3.95 3.79 3n2tA1 SER 3 HB3 -0.04 0.03 0.04 -0.04 3.93 3.91 3n2tA1 ASP 4 H -0.02 -0.02 0.29 -0.55 8.40 8.10 3n2tA1 ASP 4 HA 0.15 0.23 0.96 -0.75 4.63 5.22 3n2tA1 ASP 4 HB2 -0.11 0.05 0.12 -0.04 2.71 2.73 3n2tA1 ASP 4 HB3 -0.34 0.01 0.18 -0.04 2.70 2.51 3n2tA1 THR 5 H -0.03 0.02 0.06 -0.55 8.28 7.78 3n2tA1 THR 5 HA -0.02 0.33 0.89 -0.75 4.39 4.83 3n2tA1 THR 5 HB -0.04 0.03 -0.14 -0.04 4.32 4.12 3n2tA1 THR 5 HG23 -0.09 -0.02 -0.28 -0.04 1.22 0.79 3n2tA1 ILE 6 H -0.03 0.59 0.20 -0.55 8.25 8.46 3n2tA1 ILE 6 HA -0.03 0.06 0.57 -0.75 4.18 4.03 3n2tA1 ILE 6 HB -0.03 0.08 -0.36 -0.04 1.89 1.55 3n2tA1 ILE 6 HG12 -0.03 0.16 -0.10 -0.04 1.49 1.48 3n2tA1 ILE 6 HG13 -0.04 -0.04 0.07 -0.04 1.21 1.17 3n2tA1 ILE 6 HG23 -0.02 0.01 -0.34 -0.04 0.93 0.54 3n2tA1 ILE 6 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.64 3n2tA1 ARG 7 H -0.03 0.15 0.10 -0.55 8.46 8.12 3n2tA1 ARG 7 HA -0.05 0.10 0.80 -0.75 4.34 4.43 3n2tA1 ARG 7 HB2 -0.03 -0.02 0.05 -0.04 1.90 1.85 3n2tA1 ARG 7 HB3 -0.04 0.12 -0.10 -0.04 1.80 1.74 3n2tA1 ARG 7 HG2 -0.04 0.07 -0.10 -0.04 1.67 1.56 3n2tA1 ARG 7 HG3 -0.03 -0.10 -0.06 -0.04 1.67 1.44 3n2tA1 ARG 7 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3n2tA1 ARG 7 HD3 -0.02 0.09 -0.04 -0.04 3.22 3.21 3n2tA1 ILE 8 H -0.07 0.24 0.08 -0.55 8.25 7.95 3n2tA1 ILE 8 HA -0.04 0.24 0.83 -0.75 4.18 4.45 3n2tA1 ILE 8 HB -0.08 -0.03 0.05 -0.04 1.89 1.79 3n2tA1 ILE 8 HG12 -0.04 0.06 -0.11 -0.04 1.49 1.36 3n2tA1 ILE 8 HG13 -0.05 0.00 -0.26 -0.04 1.21 0.86 3n2tA1 ILE 8 HG23 -0.04 0.02 -0.24 -0.04 0.93 0.63 3n2tA1 ILE 8 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 3n2tA1 PRO 9 HA -0.01 -0.03 0.41 -0.51 4.44 4.29 3n2tA1 PRO 9 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.30 3n2tA1 PRO 9 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 3n2tA1 PRO 9 HG2 -0.01 0.24 0.25 -0.04 2.03 2.47 3n2tA1 PRO 9 HG3 -0.01 0.02 0.13 -0.04 2.03 2.12 3n2tA1 PRO 9 HD2 -0.02 0.11 0.29 -0.04 3.68 4.02 3n2tA1 PRO 9 HD3 -0.03 0.26 0.17 -0.04 3.65 4.01 3n2tA1 GLY 10 H -0.00 0.11 0.16 -0.55 8.43 8.15 3n2tA1 GLY 10 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 3n2tA1 GLY 10 HA3 0.03 0.20 0.54 -0.51 4.01 4.27 3n2tA1 ILE 11 H -0.02 0.60 -0.15 -0.55 8.25 8.13 3n2tA1 ILE 11 HA -0.01 0.08 0.83 -0.75 4.18 4.32 3n2tA1 ILE 11 HB -0.10 0.09 0.04 -0.04 1.89 1.87 3n2tA1 ILE 11 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.38 3n2tA1 ILE 11 HG13 -0.02 0.04 -0.43 -0.04 1.21 0.76 3n2tA1 ILE 11 HG23 -0.29 0.00 -0.15 -0.04 0.93 0.45 3n2tA1 ILE 11 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.57 3n2tA1 ASP 12 H 0.00 0.11 0.08 -0.55 8.40 8.05 3n2tA1 ASP 12 HA -0.01 0.05 0.27 -0.75 4.63 4.18 3n2tA1 ASP 12 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 3n2tA1 ASP 12 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.65 3n2tA1 THR 13 H 0.01 0.02 -0.02 -0.55 8.28 7.74 3n2tA1 THR 13 HA -0.00 0.09 0.46 -0.75 4.39 4.18 3n2tA1 THR 13 HB 0.13 0.01 0.02 -0.04 4.32 4.43 3n2tA1 THR 13 HG23 0.05 0.07 -0.00 -0.04 1.22 1.30 3n2tA1 PRO 14 HA -0.06 0.08 0.42 -0.51 4.44 4.37 3n2tA1 PRO 14 HB2 -0.03 -0.01 -0.12 -0.04 2.28 2.08 3n2tA1 PRO 14 HB3 -0.04 -0.03 -0.14 -0.04 2.02 1.76 3n2tA1 PRO 14 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.96 3n2tA1 PRO 14 HG3 -0.03 0.05 0.01 -0.04 2.03 2.01 3n2tA1 PRO 14 HD2 -0.01 0.05 0.18 -0.04 3.68 3.85 3n2tA1 PRO 14 HD3 -0.02 0.19 0.23 -0.04 3.65 4.01 3n2tA1 LEU 15 H -0.06 0.65 0.30 -0.55 8.37 8.71 3n2tA1 LEU 15 HA -0.02 0.10 0.78 -0.75 4.35 4.46 3n2tA1 LEU 15 HB2 -0.04 0.06 0.05 -0.04 1.64 1.67 3n2tA1 LEU 15 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 3n2tA1 LEU 15 HG -0.08 -0.07 -0.09 -0.04 1.64 1.35 3n2tA1 LEU 15 HD13 -0.22 0.01 -0.16 -0.04 0.93 0.51 3n2tA1 LEU 15 HD23 -0.17 0.01 -0.03 -0.04 0.89 0.66 3n2tA1 SER 16 H 0.01 -0.01 0.18 -0.55 8.46 8.10 3n2tA1 SER 16 HA -0.03 0.22 0.71 -0.75 4.49 4.63 3n2tA1 SER 16 HB2 0.13 -0.05 0.19 -0.04 3.95 4.18 3n2tA1 SER 16 HB3 -0.05 0.27 0.33 -0.04 3.93 4.44 3n2tA1 ARG 17 H 0.20 0.53 0.25 -0.55 8.46 8.89 3n2tA1 ARG 17 HA 0.05 0.11 0.50 -0.75 4.34 4.25 3n2tA1 ARG 17 HB2 0.13 0.00 0.03 -0.04 1.90 2.02 3n2tA1 ARG 17 HB3 0.02 0.08 0.20 -0.04 1.80 2.06 3n2tA1 ARG 17 HG2 0.01 0.00 -0.32 -0.04 1.67 1.31 3n2tA1 ARG 17 HG3 0.03 -0.08 -0.69 -0.04 1.67 0.88 3n2tA1 ARG 17 HD2 -0.02 0.10 -0.39 -0.04 3.22 2.86 3n2tA1 ARG 17 HD3 -0.00 0.12 -0.33 -0.04 3.22 2.96 3n2tA1 VAL 18 H 0.28 0.11 -0.25 -0.55 8.24 7.83 3n2tA1 VAL 18 HA 0.08 0.27 0.74 -0.75 4.13 4.46 3n2tA1 VAL 18 HB 0.01 -0.02 0.05 -0.04 2.12 2.13 3n2tA1 VAL 18 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 3n2tA1 VAL 18 HG23 -0.26 -0.01 -0.06 -0.04 0.95 0.58 3n2tA1 ALA 19 H 0.11 0.63 0.15 -0.55 8.40 8.74 3n2tA1 ALA 19 HA 0.05 0.20 0.93 -0.75 4.34 4.76 3n2tA1 ALA 19 HB3 0.05 -0.00 -0.19 -0.04 1.41 1.23 3n2tA1 LEU 20 H 0.01 0.53 0.30 -0.55 8.37 8.66 3n2tA1 LEU 20 HA 0.02 0.19 0.76 -0.75 4.35 4.57 3n2tA1 LEU 20 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 3n2tA1 LEU 20 HB3 -0.04 -0.05 0.18 -0.04 1.64 1.69 3n2tA1 LEU 20 HG -0.13 0.06 -0.30 -0.04 1.64 1.22 3n2tA1 LEU 20 HD13 -0.02 0.04 0.01 -0.04 0.93 0.91 3n2tA1 LEU 20 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 3n2tA1 GLY 21 H -0.18 0.58 0.18 -0.55 8.43 8.47 3n2tA1 GLY 21 HA2 -0.25 0.23 0.80 -0.51 4.01 4.29 3n2tA1 GLY 21 HA3 -0.97 -0.12 0.17 -0.51 4.01 2.58 3n2tA1 THR 22 H -0.23 0.25 0.14 -0.55 8.28 7.88 3n2tA1 THR 22 HA -0.40 0.25 0.99 -0.75 4.39 4.48 3n2tA1 THR 22 HB -0.10 0.01 0.17 -0.04 4.32 4.36 3n2tA1 THR 22 HG23 -0.10 0.07 -0.25 -0.04 1.22 0.90 3n2tA1 TRP 23 H -0.95 0.11 -0.10 -0.55 7.97 6.48 3n2tA1 TRP 23 HA -1.08 0.12 0.41 -0.75 4.62 3.32 3n2tA1 TRP 23 HB2 -0.57 0.04 0.00 -0.04 3.23 2.66 3n2tA1 TRP 23 HB3 -0.97 0.03 0.02 -0.04 3.23 2.26 3n2tA1 TRP 23 HD1 -0.22 0.05 -0.32 -0.04 7.22 6.68 3n2tA1 TRP 23 HE1 -0.11 0.00 -0.11 -0.04 10.20 9.94 3n2tA1 TRP 23 HE3 -0.12 0.04 -0.07 -0.04 7.59 7.40 3n2tA1 TRP 23 HZ2 -0.06 -0.05 -0.04 -0.04 7.44 7.25 3n2tA1 TRP 23 HZ3 0.01 0.11 -0.09 -0.04 7.13 7.12 3n2tA1 TRP 23 HH2 0.03 0.05 -0.14 -0.04 7.19 7.09 3n2tA1 ALA 24 H -0.54 0.11 -0.41 -0.55 8.40 7.01 3n2tA1 ALA 24 HA -0.12 0.17 0.77 -0.75 4.34 4.40 3n2tA1 ALA 24 HB3 -0.04 0.01 -0.12 -0.04 1.41 1.22 3n2tA1 ILE 25 H -0.22 0.48 -0.46 -0.55 8.25 7.49 3n2tA1 ILE 25 HA -0.11 0.14 0.98 -0.75 4.18 4.44 3n2tA1 ILE 25 HB -0.15 0.04 0.18 -0.04 1.89 1.92 3n2tA1 ILE 25 HG12 -0.10 0.04 0.01 -0.04 1.49 1.39 3n2tA1 ILE 25 HG13 -0.18 -0.06 -0.14 -0.04 1.21 0.78 3n2tA1 ILE 25 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 3n2tA1 ILE 25 HD13 -0.12 0.02 -0.06 -0.04 0.88 0.69 3n2tA1 GLY 26 H -0.11 0.16 0.04 -0.55 8.43 7.98 3n2tA1 GLY 26 HA2 -0.30 0.03 0.22 -0.51 4.01 3.45 3n2tA1 GLY 26 HA3 -0.53 0.12 0.30 -0.51 4.01 3.39 3n2tA1 GLY 27 H -0.13 0.05 -0.51 -0.55 8.43 7.28 3n2tA1 GLY 27 HA2 -0.21 0.02 0.22 -0.51 4.01 3.52 3n2tA1 GLY 27 HA3 -0.33 0.16 0.16 -0.51 4.01 3.48 3n2tA1 TRP 28 H 0.11 0.01 -0.29 -0.55 7.97 7.25 3n2tA1 TRP 28 HA -0.01 0.12 0.82 -0.75 4.62 4.79 3n2tA1 TRP 28 HB2 0.11 0.07 0.03 -0.04 3.23 3.39 3n2tA1 TRP 28 HB3 0.08 -0.06 0.06 -0.04 3.23 3.27 3n2tA1 TRP 28 HD1 0.05 -0.01 -0.03 -0.04 7.22 7.19 3n2tA1 TRP 28 HE1 0.03 0.00 -0.03 -0.04 10.20 10.16 3n2tA1 TRP 28 HE3 0.03 -0.07 0.10 -0.04 7.59 7.61 3n2tA1 TRP 28 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.39 3n2tA1 TRP 28 HZ3 0.04 0.01 0.03 -0.04 7.13 7.16 3n2tA1 TRP 28 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 3n2tA1 MET 29 H 0.16 0.06 0.13 -0.55 8.47 8.27 3n2tA1 MET 29 HA -0.03 0.29 0.34 -0.75 4.52 4.36 3n2tA1 MET 29 HB2 -0.32 0.19 0.03 -0.04 2.15 2.01 3n2tA1 MET 29 HB3 0.10 -0.08 -0.04 -0.04 2.03 1.97 3n2tA1 MET 29 HG2 -0.40 -0.14 0.07 -0.04 2.63 2.12 3n2tA1 MET 29 HG3 -1.72 0.05 -0.22 -0.04 2.56 0.64 3n2tA1 MET 29 HE3 -0.52 0.05 -0.04 -0.04 2.10 1.55 3n2tA1 TRP 30 H 0.10 -0.03 -0.15 -0.55 7.97 7.34 3n2tA1 TRP 30 HA -0.09 0.18 0.92 -0.75 4.62 4.88 3n2tA1 TRP 30 HB2 0.01 -0.05 0.09 -0.04 3.23 3.24 3n2tA1 TRP 30 HB3 -0.02 0.07 0.05 -0.04 3.23 3.28 3n2tA1 TRP 30 HD1 0.00 -0.02 0.03 -0.04 7.22 7.19 3n2tA1 TRP 30 HE1 0.02 -0.11 0.02 -0.04 10.20 10.10 3n2tA1 TRP 30 HE3 -0.03 0.02 0.09 -0.04 7.59 7.63 3n2tA1 TRP 30 HZ2 0.02 -0.05 -0.04 -0.04 7.44 7.33 3n2tA1 TRP 30 HZ3 0.01 0.03 0.03 -0.04 7.13 7.16 3n2tA1 TRP 30 HH2 0.02 0.05 0.03 -0.04 7.19 7.25 3n2tA1 GLY 31 H 0.11 0.11 0.07 -0.55 8.43 8.18 3n2tA1 GLY 31 HA2 0.31 0.13 0.48 -0.51 4.01 4.42 3n2tA1 GLY 31 HA3 0.07 0.02 0.36 -0.51 4.01 3.95 3n2tA1 GLY 32 H 0.13 0.24 0.20 -0.55 8.43 8.46 3n2tA1 GLY 32 HA2 0.05 0.10 0.35 -0.51 4.01 4.01 3n2tA1 GLY 32 HA3 0.07 0.20 0.70 -0.51 4.01 4.47 3n2tA1 PRO 33 HA 0.04 0.12 0.47 -0.51 4.44 4.56 3n2tA1 PRO 33 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 3n2tA1 PRO 33 HB3 0.02 0.08 0.12 -0.04 2.02 2.21 3n2tA1 PRO 33 HG2 0.02 0.08 0.10 -0.04 2.03 2.19 3n2tA1 PRO 33 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 3n2tA1 PRO 33 HD2 0.03 0.14 0.22 -0.04 3.68 4.03 3n2tA1 PRO 33 HD3 0.03 0.16 0.23 -0.04 3.65 4.03 3n2tA1 ASP 34 H 0.06 0.16 -0.34 -0.55 8.40 7.74 3n2tA1 ASP 34 HA 0.05 0.06 0.36 -0.75 4.63 4.35 3n2tA1 ASP 34 HB2 0.06 0.03 0.05 -0.04 2.71 2.81 3n2tA1 ASP 34 HB3 0.10 0.05 -0.08 -0.04 2.70 2.74 3n2tA1 ASP 35 H 0.09 0.53 -0.45 -0.55 8.40 8.02 3n2tA1 ASP 35 HA 0.03 0.00 0.54 -0.75 4.63 4.45 3n2tA1 ASP 35 HB2 0.09 0.17 0.14 -0.04 2.71 3.06 3n2tA1 ASP 35 HB3 0.06 0.03 0.05 -0.04 2.70 2.80 3n2tA1 ASP 36 H 0.03 0.58 -0.13 -0.55 8.40 8.33 3n2tA1 ASP 36 HA -0.01 0.07 0.40 -0.75 4.63 4.34 3n2tA1 ASP 36 HB2 0.02 0.04 0.14 -0.04 2.71 2.86 3n2tA1 ASP 36 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 3n2tA1 ASN 37 H 0.01 0.23 -0.18 -0.55 8.53 8.04 3n2tA1 ASN 37 HA -0.01 0.03 0.52 -0.75 4.76 4.55 3n2tA1 ASN 37 HB2 0.02 0.14 0.13 -0.04 2.88 3.13 3n2tA1 ASN 37 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 3n2tA1 ASN 37 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 3n2tA1 ASN 37 HD22 0.04 0.06 0.10 -0.04 7.74 7.90 3n2tA1 GLY 38 H -0.02 0.23 -0.20 -0.55 8.43 7.90 3n2tA1 GLY 38 HA2 -0.06 0.10 0.46 -0.51 4.01 4.00 3n2tA1 GLY 38 HA3 -0.07 -0.00 0.34 -0.51 4.01 3.77 3n2tA1 VAL 39 H -0.08 0.51 -0.02 -0.55 8.24 8.10 3n2tA1 VAL 39 HA -0.21 0.06 0.47 -0.75 4.13 3.70 3n2tA1 VAL 39 HB -0.12 0.08 0.16 -0.04 2.12 2.20 3n2tA1 VAL 39 HG13 -0.39 -0.00 -0.12 -0.04 0.97 0.42 3n2tA1 VAL 39 HG23 -0.07 0.03 0.04 -0.04 0.95 0.91 3n2tA1 ARG 40 H -0.10 0.55 -0.13 -0.55 8.46 8.22 3n2tA1 ARG 40 HA -0.08 0.05 0.41 -0.75 4.34 3.96 3n2tA1 ARG 40 HB2 -0.02 0.03 0.17 -0.04 1.90 2.04 3n2tA1 ARG 40 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 3n2tA1 ARG 40 HG2 0.03 0.00 0.04 -0.04 1.67 1.69 3n2tA1 ARG 40 HG3 -0.03 0.16 0.09 -0.04 1.67 1.86 3n2tA1 ARG 40 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 3n2tA1 ARG 40 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3n2tA1 THR 41 H -0.06 0.52 -0.37 -0.55 8.28 7.82 3n2tA1 THR 41 HA -0.01 -0.06 0.42 -0.75 4.39 3.98 3n2tA1 THR 41 HB -0.06 0.18 0.03 -0.04 4.32 4.43 3n2tA1 THR 41 HG23 -0.02 -0.00 -0.43 -0.04 1.22 0.73 3n2tA1 ILE 42 H -0.10 0.57 -0.07 -0.55 8.25 8.11 3n2tA1 ILE 42 HA -0.03 -0.01 0.43 -0.75 4.18 3.82 3n2tA1 ILE 42 HB -0.12 0.13 0.14 -0.04 1.89 2.00 3n2tA1 ILE 42 HG12 -0.06 -0.04 -0.04 -0.04 1.49 1.31 3n2tA1 ILE 42 HG13 -0.08 0.04 0.01 -0.04 1.21 1.13 3n2tA1 ILE 42 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 3n2tA1 ILE 42 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.61 3n2tA1 HIS 43 H -0.06 0.50 -0.21 -0.55 8.41 8.09 3n2tA1 HIS 43 HA -0.02 0.07 0.31 -0.75 4.63 4.24 3n2tA1 HIS 43 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 3n2tA1 HIS 43 HB3 -0.01 -0.03 -0.02 -0.04 3.20 3.10 3n2tA1 HIS 43 HD2 -0.02 -0.05 -0.14 -0.04 6.97 6.72 3n2tA1 HIS 43 HE1 -0.00 -0.04 -0.08 -0.04 7.75 7.58 3n2tA1 ALA 44 H 0.05 0.47 -0.21 -0.55 8.40 8.17 3n2tA1 ALA 44 HA 0.02 0.01 0.43 -0.75 4.34 4.05 3n2tA1 ALA 44 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 3n2tA1 ALA 45 H -0.01 0.59 -0.14 -0.55 8.40 8.29 3n2tA1 ALA 45 HA -0.07 -0.02 0.44 -0.75 4.34 3.93 3n2tA1 ALA 45 HB3 -0.04 0.03 0.09 -0.04 1.41 1.44 3n2tA1 LEU 46 H 0.01 0.61 -0.12 -0.55 8.37 8.32 3n2tA1 LEU 46 HA -0.01 0.22 0.40 -0.75 4.35 4.20 3n2tA1 LEU 46 HB2 0.01 0.14 0.13 -0.04 1.64 1.87 3n2tA1 LEU 46 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 3n2tA1 LEU 46 HG 0.03 0.16 0.03 -0.04 1.64 1.82 3n2tA1 LEU 46 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 3n2tA1 LEU 46 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 3n2tA1 ASP 47 H -0.01 0.38 -0.37 -0.55 8.40 7.85 3n2tA1 ASP 47 HA -0.03 0.05 0.48 -0.75 4.63 4.38 3n2tA1 ASP 47 HB2 -0.01 0.08 0.13 -0.04 2.71 2.88 3n2tA1 ASP 47 HB3 -0.02 -0.08 0.09 -0.04 2.70 2.65 3n2tA1 GLU 48 H -0.03 0.50 -0.25 -0.55 8.60 8.27 3n2tA1 GLU 48 HA -0.01 0.08 0.74 -0.75 4.29 4.34 3n2tA1 GLU 48 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 3n2tA1 GLU 48 HB3 -0.00 -0.09 0.14 -0.04 1.99 2.00 3n2tA1 GLU 48 HG2 -0.05 0.18 -0.01 -0.04 2.34 2.42 3n2tA1 GLU 48 HG3 -0.12 -0.00 -0.01 -0.04 2.34 2.17 3n2tA1 GLY 49 H -0.03 0.38 -0.50 -0.55 8.43 7.74 3n2tA1 GLY 49 HA2 -0.06 0.04 0.25 -0.51 4.01 3.73 3n2tA1 GLY 49 HA3 -0.11 0.05 0.50 -0.51 4.01 3.93 3n2tA1 ILE 50 H -0.01 0.30 -0.22 -0.55 8.25 7.77 3n2tA1 ILE 50 HA 0.04 0.11 0.81 -0.75 4.18 4.38 3n2tA1 ILE 50 HB -0.02 0.01 -0.09 -0.04 1.89 1.75 3n2tA1 ILE 50 HG12 0.07 0.16 -0.08 -0.04 1.49 1.60 3n2tA1 ILE 50 HG13 0.03 0.05 -0.15 -0.04 1.21 1.10 3n2tA1 ILE 50 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.84 3n2tA1 ILE 50 HD13 -0.14 -0.05 -0.13 -0.04 0.88 0.52 3n2tA1 ASN 51 H 0.03 0.12 0.22 -0.55 8.53 8.36 3n2tA1 ASN 51 HA 0.02 0.19 0.85 -0.75 4.76 5.06 3n2tA1 ASN 51 HB2 0.08 0.12 0.19 -0.04 2.88 3.23 3n2tA1 ASN 51 HB3 0.02 0.05 -0.10 -0.04 2.79 2.72 3n2tA1 ASN 51 HD21 0.06 0.46 0.17 -0.04 7.03 7.68 3n2tA1 ASN 51 HD22 0.16 0.01 0.04 -0.04 7.74 7.91 3n2tA1 LEU 52 H 0.04 0.15 0.11 -0.55 8.37 8.13 3n2tA1 LEU 52 HA 0.08 0.33 0.95 -0.75 4.35 4.97 3n2tA1 LEU 52 HB2 0.03 0.04 -0.03 -0.04 1.64 1.64 3n2tA1 LEU 52 HB3 0.04 -0.01 0.09 -0.04 1.64 1.71 3n2tA1 LEU 52 HG 0.03 -0.07 -0.36 -0.04 1.64 1.20 3n2tA1 LEU 52 HD13 0.03 0.04 -0.14 -0.04 0.93 0.82 3n2tA1 LEU 52 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 3n2tA1 ILE 53 H 0.03 0.75 0.29 -0.55 8.25 8.77 3n2tA1 ILE 53 HA -0.01 0.13 0.98 -0.75 4.18 4.53 3n2tA1 ILE 53 HB -0.00 0.01 0.08 -0.04 1.89 1.94 3n2tA1 ILE 53 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 3n2tA1 ILE 53 HG13 0.00 -0.04 -0.37 -0.04 1.21 0.76 3n2tA1 ILE 53 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.64 3n2tA1 ILE 53 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.73 3n2tA1 ASP 54 H -0.01 0.77 0.22 -0.55 8.40 8.83 3n2tA1 ASP 54 HA -0.00 0.26 0.97 -0.75 4.63 5.10 3n2tA1 ASP 54 HB2 0.03 0.02 -0.12 -0.04 2.71 2.60 3n2tA1 ASP 54 HB3 0.04 -0.08 0.03 -0.04 2.70 2.66 3n2tA1 THR 55 H -0.04 0.71 0.28 -0.55 8.28 8.68 3n2tA1 THR 55 HA 0.12 0.00 0.65 -0.75 4.39 4.41 3n2tA1 THR 55 HB -0.01 0.09 -0.27 -0.04 4.32 4.09 3n2tA1 THR 55 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.02 3n2tA1 ALA 56 H -0.28 0.26 0.07 -0.55 8.40 7.91 3n2tA1 ALA 56 HA -0.26 0.07 0.57 -0.75 4.34 3.97 3n2tA1 ALA 56 HB3 -0.91 0.03 -0.10 -0.04 1.41 0.38 3n2tA1 PRO 57 HA 0.02 0.08 0.47 -0.51 4.44 4.49 3n2tA1 PRO 57 HB2 0.35 -0.00 0.04 -0.04 2.28 2.63 3n2tA1 PRO 57 HB3 0.39 0.09 0.07 -0.04 2.02 2.54 3n2tA1 PRO 57 HG2 0.10 0.11 0.16 -0.04 2.03 2.35 3n2tA1 PRO 57 HG3 0.07 0.09 0.13 -0.04 2.03 2.28 3n2tA1 PRO 57 HD2 -0.03 0.01 0.12 -0.04 3.68 3.74 3n2tA1 PRO 57 HD3 -0.07 0.04 0.27 -0.04 3.65 3.85 3n2tA1 VAL 58 H -0.04 0.09 -0.29 -0.55 8.24 7.45 3n2tA1 VAL 58 HA -0.41 0.10 0.14 -0.75 4.13 3.21 3n2tA1 VAL 58 HB 0.12 -0.02 -0.03 -0.04 2.12 2.16 3n2tA1 VAL 58 HG13 0.07 -0.00 -0.23 -0.04 0.97 0.77 3n2tA1 VAL 58 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.83 3n2tA1 TYR 59 H -0.31 0.22 -0.44 -0.55 8.29 7.21 3n2tA1 TYR 59 HA -0.32 0.06 0.47 -0.75 4.56 4.01 3n2tA1 TYR 59 HB2 -0.13 0.01 0.13 -0.04 3.06 3.03 3n2tA1 TYR 59 HB3 -0.14 0.12 -0.04 -0.04 2.98 2.87 3n2tA1 TYR 59 HD2 -0.07 0.05 -0.19 -0.04 7.15 6.90 3n2tA1 TYR 59 HE2 0.09 0.02 -0.17 -0.04 6.85 6.75 3n2tA1 GLY 60 H -0.50 0.24 0.24 -0.55 8.43 7.86 3n2tA1 GLY 60 HA2 -0.26 -0.06 -0.03 -0.51 4.01 3.15 3n2tA1 GLY 60 HA3 -0.07 0.33 0.21 -0.51 4.01 3.97 3n2tA1 PHE 61 H -0.95 0.34 -0.77 -0.55 8.34 6.41 3n2tA1 PHE 61 HA -1.51 0.06 0.21 -0.75 4.62 2.62 3n2tA1 PHE 61 HB2 -0.63 0.10 -0.13 -0.04 3.15 2.45 3n2tA1 PHE 61 HB3 -1.87 -0.00 0.04 -0.04 3.06 1.18 3n2tA1 PHE 61 HD2 -0.91 -0.02 -0.19 -0.04 7.28 6.11 3n2tA1 PHE 61 HE2 -0.12 -0.05 -0.10 -0.04 7.38 7.06 3n2tA1 PHE 61 HZ -0.09 0.02 -0.08 -0.04 7.32 7.13 3n2tA1 GLY 62 H -0.26 0.44 -0.12 -0.55 8.43 7.95 3n2tA1 GLY 62 HA2 0.05 -0.09 0.33 -0.51 4.01 3.80 3n2tA1 GLY 62 HA3 0.09 0.20 0.76 -0.51 4.01 4.55 3n2tA1 HIS 63 H 0.01 0.33 -0.58 -0.55 8.41 7.62 3n2tA1 HIS 63 HA 0.01 0.01 0.18 -0.75 4.63 4.07 3n2tA1 HIS 63 HB2 -0.04 0.18 0.11 -0.04 3.26 3.48 3n2tA1 HIS 63 HB3 -0.05 0.21 0.13 -0.04 3.20 3.45 3n2tA1 HIS 63 HD2 0.04 -0.02 0.05 -0.04 6.97 7.00 3n2tA1 HIS 63 HE1 0.12 -0.10 -0.15 -0.04 7.75 7.58 3n2tA1 SER 64 H -0.03 0.52 0.02 -0.55 8.46 8.43 3n2tA1 SER 64 HA -0.15 0.06 0.44 -0.75 4.49 4.09 3n2tA1 SER 64 HB2 0.02 0.06 -0.05 -0.04 3.95 3.93 3n2tA1 SER 64 HB3 0.06 -0.12 0.08 -0.04 3.93 3.92 3n2tA1 GLU 65 H -0.01 0.12 -0.31 -0.55 8.60 7.85 3n2tA1 GLU 65 HA -0.01 -0.00 0.29 -0.75 4.29 3.82 3n2tA1 GLU 65 HB2 0.02 0.09 -0.00 -0.04 2.09 2.15 3n2tA1 GLU 65 HB3 0.02 0.06 -0.17 -0.04 1.99 1.86 3n2tA1 GLU 65 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.20 3n2tA1 GLU 65 HG3 -0.04 -0.11 -0.26 -0.04 2.34 1.88 3n2tA1 GLU 66 H 0.05 0.48 -0.21 -0.55 8.60 8.37 3n2tA1 GLU 66 HA 0.05 0.24 0.49 -0.75 4.29 4.31 3n2tA1 GLU 66 HB2 0.17 0.11 0.18 -0.04 2.09 2.50 3n2tA1 GLU 66 HB3 0.11 -0.08 0.03 -0.04 1.99 2.01 3n2tA1 GLU 66 HG2 0.08 -0.01 0.06 -0.04 2.34 2.44 3n2tA1 GLU 66 HG3 0.08 0.04 0.08 -0.04 2.34 2.49 3n2tA1 ILE 67 H -0.04 0.55 -0.09 -0.55 8.25 8.12 3n2tA1 ILE 67 HA -0.01 -0.01 0.48 -0.75 4.18 3.88 3n2tA1 ILE 67 HB -0.13 0.16 0.06 -0.04 1.89 1.94 3n2tA1 ILE 67 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.36 3n2tA1 ILE 67 HG13 -0.32 0.29 0.04 -0.04 1.21 1.18 3n2tA1 ILE 67 HG23 -0.09 -0.04 -0.17 -0.04 0.93 0.60 3n2tA1 ILE 67 HD13 -0.29 -0.04 -0.04 -0.04 0.88 0.46 3n2tA1 VAL 68 H -0.04 0.58 -0.08 -0.55 8.24 8.16 3n2tA1 VAL 68 HA -0.03 -0.04 0.43 -0.75 4.13 3.73 3n2tA1 VAL 68 HB -0.02 0.11 0.08 -0.04 2.12 2.26 3n2tA1 VAL 68 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.70 3n2tA1 VAL 68 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.80 3n2tA1 GLY 69 H 0.00 0.72 -0.06 -0.55 8.43 8.55 3n2tA1 GLY 69 HA2 0.01 0.11 0.44 -0.51 4.01 4.06 3n2tA1 GLY 69 HA3 0.02 0.27 0.34 -0.51 4.01 4.13 3n2tA1 ARG 70 H 0.01 0.49 -0.24 -0.55 8.46 8.16 3n2tA1 ARG 70 HA 0.03 0.03 0.41 -0.75 4.34 4.05 3n2tA1 ARG 70 HB2 0.03 0.06 0.13 -0.04 1.90 2.07 3n2tA1 ARG 70 HB3 0.00 0.04 0.23 -0.04 1.80 2.03 3n2tA1 ARG 70 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.45 3n2tA1 ARG 70 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 3n2tA1 ARG 70 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.16 3n2tA1 ARG 70 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3n2tA1 ALA 71 H -0.02 0.76 0.05 -0.55 8.40 8.65 3n2tA1 ALA 71 HA 0.01 -0.06 0.35 -0.75 4.34 3.89 3n2tA1 ALA 71 HB3 -0.10 -0.01 0.12 -0.04 1.41 1.38 3n2tA1 LEU 72 H 0.03 0.62 -0.24 -0.55 8.37 8.23 3n2tA1 LEU 72 HA 0.05 0.03 0.41 -0.75 4.35 4.09 3n2tA1 LEU 72 HB2 0.01 0.17 0.05 -0.04 1.64 1.84 3n2tA1 LEU 72 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.60 3n2tA1 LEU 72 HG 0.01 0.12 0.00 -0.04 1.64 1.73 3n2tA1 LEU 72 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 3n2tA1 LEU 72 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.72 3n2tA1 ALA 73 H 0.04 0.38 -0.40 -0.55 8.40 7.87 3n2tA1 ALA 73 HA 0.01 0.08 0.59 -0.75 4.34 4.27 3n2tA1 ALA 73 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3n2tA1 GLU 74 H 0.08 0.31 -0.21 -0.55 8.60 8.24 3n2tA1 GLU 74 HA 0.03 0.05 0.55 -0.75 4.29 4.17 3n2tA1 GLU 74 HB2 0.20 0.12 0.11 -0.04 2.09 2.48 3n2tA1 GLU 74 HB3 0.13 -0.10 0.01 -0.04 1.99 1.99 3n2tA1 GLU 74 HG2 0.05 -0.05 0.00 -0.04 2.34 2.30 3n2tA1 GLU 74 HG3 0.06 0.13 -0.03 -0.04 2.34 2.46 3n2tA1 LYS 75 H 0.01 0.32 -0.24 -0.55 8.42 7.96 3n2tA1 LYS 75 HA -0.13 0.14 0.90 -0.75 4.32 4.48 3n2tA1 LYS 75 HB2 -0.80 -0.09 -0.11 -0.04 1.87 0.82 3n2tA1 LYS 75 HB3 -0.27 0.04 0.05 -0.04 1.79 1.56 3n2tA1 LYS 75 HG2 -0.17 0.25 -0.18 -0.04 1.46 1.31 3n2tA1 LYS 75 HG3 -0.25 -0.05 0.03 -0.04 1.46 1.14 3n2tA1 LYS 75 HD2 -0.59 -0.09 -0.02 -0.04 1.69 0.95 3n2tA1 LYS 75 HD3 -0.43 -0.05 -0.03 -0.04 1.68 1.14 3n2tA1 LYS 75 HE2 -0.07 0.10 0.03 -0.04 2.99 3.01 3n2tA1 LYS 75 HE3 -0.10 0.05 -0.04 -0.04 2.99 2.87 3n2tA1 PRO 76 HA -0.04 0.07 0.48 -0.51 4.44 4.44 3n2tA1 PRO 76 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.21 3n2tA1 PRO 76 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 3n2tA1 PRO 76 HG2 -0.04 -0.02 0.08 -0.04 2.03 2.01 3n2tA1 PRO 76 HG3 -0.04 0.04 0.07 -0.04 2.03 2.07 3n2tA1 PRO 76 HD2 -0.08 0.04 0.20 -0.04 3.68 3.80 3n2tA1 PRO 76 HD3 -0.06 0.21 0.18 -0.04 3.65 3.93 3n2tA1 ASN 77 H -0.04 0.25 0.29 -0.55 8.53 8.48 3n2tA1 ASN 77 HA -0.05 0.08 0.67 -0.75 4.76 4.71 3n2tA1 ASN 77 HB2 -0.04 -0.13 0.11 -0.04 2.88 2.77 3n2tA1 ASN 77 HB3 -0.04 0.21 -0.36 -0.04 2.79 2.56 3n2tA1 ASN 77 HD21 -0.02 0.05 0.11 -0.04 7.03 7.12 3n2tA1 ASN 77 HD22 -0.03 0.55 0.12 -0.04 7.74 8.35 3n2tA1 LYS 78 H -0.06 0.18 0.08 -0.55 8.42 8.07 3n2tA1 LYS 78 HA -0.12 0.22 0.81 -0.75 4.32 4.48 3n2tA1 LYS 78 HB2 -0.05 0.00 0.12 -0.04 1.87 1.90 3n2tA1 LYS 78 HB3 -0.08 0.01 0.20 -0.04 1.79 1.88 3n2tA1 LYS 78 HG2 -0.05 -0.08 -0.34 -0.04 1.46 0.96 3n2tA1 LYS 78 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.33 3n2tA1 LYS 78 HD2 -0.05 -0.04 0.05 -0.04 1.69 1.62 3n2tA1 LYS 78 HD3 -0.06 0.21 0.14 -0.04 1.68 1.93 3n2tA1 LYS 78 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3n2tA1 LYS 78 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 3n2tA1 ALA 79 H -0.10 0.08 -0.10 -0.55 8.40 7.73 3n2tA1 ALA 79 HA -0.08 0.13 0.61 -0.75 4.34 4.25 3n2tA1 ALA 79 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 3n2tA1 HIS 80 H 0.06 0.66 0.29 -0.55 8.41 8.88 3n2tA1 HIS 80 HA -0.01 0.12 0.83 -0.75 4.63 4.82 3n2tA1 HIS 80 HB2 -0.01 0.01 0.18 -0.04 3.26 3.40 3n2tA1 HIS 80 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.11 3n2tA1 HIS 80 HD2 -0.01 -0.05 0.00 -0.04 6.97 6.87 3n2tA1 HIS 80 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.67 3n2tA1 VAL 81 H 0.05 0.17 0.13 -0.55 8.24 8.05 3n2tA1 VAL 81 HA 0.02 0.25 1.11 -0.75 4.13 4.75 3n2tA1 VAL 81 HB 0.01 -0.04 0.09 -0.04 2.12 2.13 3n2tA1 VAL 81 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 3n2tA1 VAL 81 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.73 3n2tA1 ALA 82 H 0.01 0.73 0.31 -0.55 8.40 8.90 3n2tA1 ALA 82 HA -0.01 0.20 0.95 -0.75 4.34 4.74 3n2tA1 ALA 82 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.33 3n2tA1 THR 83 H -0.03 0.65 0.30 -0.55 8.28 8.65 3n2tA1 THR 83 HA -0.09 0.25 0.70 -0.75 4.39 4.51 3n2tA1 THR 83 HB -0.03 0.04 -0.21 -0.04 4.32 4.08 3n2tA1 THR 83 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.11 3n2tA1 LYS 84 H -0.11 0.08 0.24 -0.55 8.42 8.08 3n2tA1 LYS 84 HA -0.09 0.26 1.07 -0.75 4.32 4.81 3n2tA1 LYS 84 HB2 -0.27 -0.19 0.09 -0.04 1.87 1.45 3n2tA1 LYS 84 HB3 -0.24 -0.01 0.12 -0.04 1.79 1.62 3n2tA1 LYS 84 HG2 -0.26 0.14 -0.30 -0.04 1.46 0.99 3n2tA1 LYS 84 HG3 -0.30 0.20 -0.23 -0.04 1.46 1.10 3n2tA1 LYS 84 HD2 -1.24 -0.14 -0.11 -0.04 1.69 0.16 3n2tA1 LYS 84 HD3 -0.90 0.03 -0.13 -0.04 1.68 0.64 3n2tA1 LYS 84 HE2 -0.35 -0.02 -0.15 -0.04 2.99 2.43 3n2tA1 LYS 84 HE3 -0.24 0.06 -0.20 -0.04 2.99 2.57 3n2tA1 LEU 85 H 0.03 0.58 0.43 -0.55 8.37 8.86 3n2tA1 LEU 85 HA 0.09 0.02 0.38 -0.75 4.35 4.08 3n2tA1 LEU 85 HB2 0.04 -0.06 0.14 -0.04 1.64 1.72 3n2tA1 LEU 85 HB3 0.03 0.18 0.16 -0.04 1.64 1.97 3n2tA1 LEU 85 HG 0.03 -0.00 -0.33 -0.04 1.64 1.30 3n2tA1 LEU 85 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 3n2tA1 LEU 85 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 3n2tA1 GLY 86 H 0.07 0.22 0.17 -0.55 8.43 8.35 3n2tA1 GLY 86 HA2 0.09 0.29 0.32 -0.51 4.01 4.20 3n2tA1 GLY 86 HA3 0.16 0.15 0.93 -0.51 4.01 4.74 3n2tA1 LEU 87 H 0.15 0.08 0.03 -0.55 8.37 8.08 3n2tA1 LEU 87 HA 0.05 0.29 0.93 -0.75 4.35 4.87 3n2tA1 LEU 87 HB2 0.21 -0.11 0.00 -0.04 1.64 1.70 3n2tA1 LEU 87 HB3 0.15 0.07 -0.13 -0.04 1.64 1.68 3n2tA1 LEU 87 HG 0.16 -0.08 -0.29 -0.04 1.64 1.39 3n2tA1 LEU 87 HD13 -0.09 0.00 -0.15 -0.04 0.93 0.65 3n2tA1 LEU 87 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 3n2tA1 HIS 88 H -0.20 0.81 0.28 -0.55 8.41 8.75 3n2tA1 HIS 88 HA -0.38 0.11 0.71 -0.75 4.63 4.32 3n2tA1 HIS 88 HB2 -0.51 -0.05 -0.10 -0.04 3.26 2.57 3n2tA1 HIS 88 HB3 -1.94 -0.03 0.03 -0.04 3.20 1.23 3n2tA1 HIS 88 HD2 -0.34 0.13 -0.32 -0.04 6.97 6.39 3n2tA1 HIS 88 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.62 3n2tA1 TRP 89 H -0.54 0.19 0.17 -0.55 7.97 7.24 3n2tA1 TRP 89 HA 0.02 0.48 1.29 -0.75 4.62 5.66 3n2tA1 TRP 89 HB2 -0.21 0.01 -0.10 -0.04 3.23 2.89 3n2tA1 TRP 89 HB3 0.17 -0.05 -0.12 -0.04 3.23 3.18 3n2tA1 TRP 89 HD1 -0.18 0.02 -0.26 -0.04 7.22 6.75 3n2tA1 TRP 89 HE1 0.00 0.07 -0.03 -0.04 10.20 10.21 3n2tA1 TRP 89 HE3 0.12 -0.05 -0.22 -0.04 7.59 7.40 3n2tA1 TRP 89 HZ2 0.05 0.11 -0.13 -0.04 7.44 7.42 3n2tA1 TRP 89 HZ3 0.02 -0.08 -0.17 -0.04 7.13 6.86 3n2tA1 TRP 89 HH2 0.02 -0.02 -0.12 -0.04 7.19 7.02 3n2tA1 VAL 90 H 0.23 0.66 0.34 -0.55 8.24 8.92 3n2tA1 VAL 90 HA 0.11 0.16 0.90 -0.75 4.13 4.54 3n2tA1 VAL 90 HB 0.18 -0.00 0.14 -0.04 2.12 2.39 3n2tA1 VAL 90 HG13 0.06 -0.00 -0.08 -0.04 0.97 0.90 3n2tA1 VAL 90 HG23 0.19 -0.00 -0.21 -0.04 0.95 0.89 3n2tA1 GLY 91 H 0.08 0.27 0.16 -0.55 8.43 8.39 3n2tA1 GLY 91 HA2 0.05 0.04 0.27 -0.51 4.01 3.85 3n2tA1 GLY 91 HA3 0.03 0.17 0.69 -0.51 4.01 4.39 3n2tA1 GLU 92 H 0.05 0.05 0.09 -0.55 8.60 8.24 3n2tA1 GLU 92 HA 0.10 0.21 0.63 -0.75 4.29 4.48 3n2tA1 GLU 92 HB2 0.15 -0.05 -0.01 -0.04 2.09 2.14 3n2tA1 GLU 92 HB3 0.14 0.06 0.06 -0.04 1.99 2.21 3n2tA1 GLU 92 HG2 0.06 -0.09 0.14 -0.04 2.34 2.41 3n2tA1 GLU 92 HG3 0.07 0.03 0.04 -0.04 2.34 2.44 3n2tA1 ASP 93 H 0.03 -0.01 0.08 -0.55 8.40 7.96 3n2tA1 ASP 93 HA -0.17 0.32 0.74 -0.75 4.63 4.77 3n2tA1 ASP 93 HB2 0.40 -0.05 0.15 -0.04 2.71 3.17 3n2tA1 ASP 93 HB3 0.46 0.15 -0.28 -0.04 2.70 2.99 3n2tA1 GLU 94 H 0.06 0.19 0.14 -0.55 8.60 8.45 3n2tA1 GLU 94 HA 0.10 0.13 0.32 -0.75 4.29 4.09 3n2tA1 GLU 94 HB2 0.18 -0.01 0.10 -0.04 2.09 2.32 3n2tA1 GLU 94 HB3 0.26 0.09 0.09 -0.04 1.99 2.39 3n2tA1 GLU 94 HG2 0.01 -0.05 0.14 -0.04 2.34 2.40 3n2tA1 GLU 94 HG3 0.30 0.03 0.10 -0.04 2.34 2.72 3n2tA1 LYS 95 H 0.10 -0.06 -0.40 -0.55 8.42 7.50 3n2tA1 LYS 95 HA 0.08 0.16 0.37 -0.75 4.32 4.17 3n2tA1 LYS 95 HB2 0.08 -0.10 0.07 -0.04 1.87 1.87 3n2tA1 LYS 95 HB3 0.06 0.08 -0.02 -0.04 1.79 1.86 3n2tA1 LYS 95 HG2 0.07 0.07 -0.00 -0.04 1.46 1.55 3n2tA1 LYS 95 HG3 0.11 -0.11 0.01 -0.04 1.46 1.43 3n2tA1 LYS 95 HD2 0.08 -0.03 0.00 -0.04 1.69 1.70 3n2tA1 LYS 95 HD3 0.05 0.04 -0.01 -0.04 1.68 1.73 3n2tA1 LYS 95 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.98 3n2tA1 LYS 95 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 3n2tA1 ASN 96 H 0.04 -0.05 -0.06 -0.55 8.53 7.92 3n2tA1 ASN 96 HA 0.03 0.31 0.86 -0.75 4.76 5.21 3n2tA1 ASN 96 HB2 0.03 0.07 0.16 -0.04 2.88 3.10 3n2tA1 ASN 96 HB3 0.04 -0.01 0.00 -0.04 2.79 2.78 3n2tA1 ASN 96 HD21 0.05 -0.11 0.09 -0.04 7.03 7.01 3n2tA1 ASN 96 HD22 0.04 0.12 0.05 -0.04 7.74 7.91 3n2tA1 MET 97 H -0.00 0.18 -0.34 -0.55 8.47 7.76 3n2tA1 MET 97 HA -0.03 0.08 0.39 -0.75 4.52 4.21 3n2tA1 MET 97 HB2 -0.27 0.20 -0.06 -0.04 2.15 1.98 3n2tA1 MET 97 HB3 -0.10 -0.01 -0.06 -0.04 2.03 1.82 3n2tA1 MET 97 HG2 -1.33 -0.04 -0.23 -0.04 2.63 0.99 3n2tA1 MET 97 HG3 -0.12 0.05 -0.28 -0.04 2.56 2.17 3n2tA1 MET 97 HE3 -0.63 -0.01 -0.44 -0.04 2.10 0.98 3n2tA1 LYS 98 H 0.08 0.76 0.44 -0.55 8.42 9.14 3n2tA1 LYS 98 HA 0.10 0.15 0.94 -0.75 4.32 4.76 3n2tA1 LYS 98 HB2 0.12 -0.00 0.24 -0.04 1.87 2.19 3n2tA1 LYS 98 HB3 0.14 -0.04 0.02 -0.04 1.79 1.87 3n2tA1 LYS 98 HG2 0.04 0.16 -0.14 -0.04 1.46 1.48 3n2tA1 LYS 98 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 3n2tA1 LYS 98 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 3n2tA1 LYS 98 HD3 0.05 0.08 0.09 -0.04 1.68 1.86 3n2tA1 LYS 98 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.90 3n2tA1 LYS 98 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3n2tA1 VAL 99 H 0.15 0.23 0.12 -0.55 8.24 8.19 3n2tA1 VAL 99 HA 0.19 0.40 1.09 -0.75 4.13 5.06 3n2tA1 VAL 99 HB 0.12 -0.01 0.08 -0.04 2.12 2.27 3n2tA1 VAL 99 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.82 3n2tA1 VAL 99 HG23 0.32 0.00 -0.25 -0.04 0.95 0.99 3n2tA1 PHE 100 H -0.29 0.60 0.32 -0.55 8.34 8.42 3n2tA1 PHE 100 HA -0.02 0.18 0.91 -0.75 4.62 4.94 3n2tA1 PHE 100 HB2 -0.02 -0.00 0.10 -0.04 3.15 3.18 3n2tA1 PHE 100 HB3 -0.02 0.04 -0.09 -0.04 3.06 2.95 3n2tA1 PHE 100 HD2 -0.02 0.06 -0.26 -0.04 7.28 7.02 3n2tA1 PHE 100 HE2 -0.21 -0.01 -0.14 -0.04 7.38 6.97 3n2tA1 PHE 100 HZ -0.94 -0.00 -0.13 -0.04 7.32 6.21 3n2tA1 ARG 101 H 0.13 0.13 0.18 -0.55 8.46 8.35 3n2tA1 ARG 101 HA 0.06 0.27 0.75 -0.75 4.34 4.67 3n2tA1 ARG 101 HB2 0.08 -0.10 0.16 -0.04 1.90 1.99 3n2tA1 ARG 101 HB3 0.11 0.02 -0.02 -0.04 1.80 1.87 3n2tA1 ARG 101 HG2 -0.02 0.05 -0.06 -0.04 1.67 1.60 3n2tA1 ARG 101 HG3 -0.06 -0.04 0.07 -0.04 1.67 1.59 3n2tA1 ARG 101 HD2 0.00 -0.11 0.07 -0.04 3.22 3.14 3n2tA1 ARG 101 HD3 0.11 0.18 -0.15 -0.04 3.22 3.32 3n2tA1 ASP 102 H 0.08 0.74 0.12 -0.55 8.40 8.79 3n2tA1 ASP 102 HA 0.13 0.03 0.69 -0.75 4.63 4.72 3n2tA1 ASP 102 HB2 0.11 0.12 -0.35 -0.04 2.71 2.54 3n2tA1 ASP 102 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.66 3n2tA1 SER 103 H 0.09 0.13 0.06 -0.55 8.46 8.20 3n2tA1 SER 103 HA 0.08 0.24 0.91 -0.75 4.49 4.97 3n2tA1 SER 103 HB2 0.11 -0.03 0.12 -0.04 3.95 4.10 3n2tA1 SER 103 HB3 0.12 0.03 0.19 -0.04 3.93 4.23 3n2tA1 ARG 104 H 0.07 0.03 -0.13 -0.55 8.46 7.89 3n2tA1 ARG 104 HA 0.04 0.17 0.50 -0.75 4.34 4.30 3n2tA1 ARG 104 HB2 0.06 -0.08 0.05 -0.04 1.90 1.88 3n2tA1 ARG 104 HB3 0.04 0.01 0.04 -0.04 1.80 1.85 3n2tA1 ARG 104 HG2 0.04 0.10 0.05 -0.04 1.67 1.82 3n2tA1 ARG 104 HG3 0.07 -0.08 0.04 -0.04 1.67 1.66 3n2tA1 ARG 104 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 3n2tA1 ARG 104 HD3 0.05 0.07 0.01 -0.04 3.22 3.31 3n2tA1 PRO 105 HA 0.02 0.11 0.37 -0.51 4.44 4.43 3n2tA1 PRO 105 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 3n2tA1 PRO 105 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 3n2tA1 PRO 105 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 3n2tA1 PRO 105 HG3 0.02 0.20 0.01 -0.04 2.03 2.22 3n2tA1 PRO 105 HD2 0.03 0.08 0.22 -0.04 3.68 3.96 3n2tA1 PRO 105 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 3n2tA1 ALA 106 H 0.02 0.11 -0.23 -0.55 8.40 7.75 3n2tA1 ALA 106 HA 0.00 0.14 0.45 -0.75 4.34 4.18 3n2tA1 ALA 106 HB3 0.01 0.02 0.02 -0.04 1.41 1.43 3n2tA1 ARG 107 H 0.02 0.12 -0.26 -0.55 8.46 7.79 3n2tA1 ARG 107 HA -0.05 0.09 0.51 -0.75 4.34 4.12 3n2tA1 ARG 107 HB2 0.03 -0.04 0.01 -0.04 1.90 1.87 3n2tA1 ARG 107 HB3 0.03 0.11 -0.02 -0.04 1.80 1.87 3n2tA1 ARG 107 HG2 -0.01 0.08 -0.08 -0.04 1.67 1.61 3n2tA1 ARG 107 HG3 -0.06 -0.02 -0.24 -0.04 1.67 1.31 3n2tA1 ARG 107 HD2 -0.25 -0.01 0.06 -0.04 3.22 2.98 3n2tA1 ARG 107 HD3 -0.31 0.00 -0.02 -0.04 3.22 2.85 3n2tA1 ILE 108 H 0.01 0.46 -0.23 -0.55 8.25 7.94 3n2tA1 ILE 108 HA 0.01 -0.01 0.40 -0.75 4.18 3.83 3n2tA1 ILE 108 HB 0.02 0.09 0.09 -0.04 1.89 2.05 3n2tA1 ILE 108 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.38 3n2tA1 ILE 108 HG13 0.04 0.03 -0.23 -0.04 1.21 1.01 3n2tA1 ILE 108 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 3n2tA1 ILE 108 HD13 0.06 0.01 -0.02 -0.04 0.88 0.89 3n2tA1 ARG 109 H 0.00 0.56 -0.09 -0.55 8.46 8.38 3n2tA1 ARG 109 HA 0.00 0.06 0.38 -0.75 4.34 4.03 3n2tA1 ARG 109 HB2 -0.00 0.05 0.09 -0.04 1.90 1.99 3n2tA1 ARG 109 HB3 -0.00 0.00 0.03 -0.04 1.80 1.79 3n2tA1 ARG 109 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 3n2tA1 ARG 109 HG3 0.01 0.34 0.13 -0.04 1.67 2.11 3n2tA1 ARG 109 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 3n2tA1 ARG 109 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3n2tA1 LYS 110 H -0.02 0.39 -0.29 -0.55 8.42 7.94 3n2tA1 LYS 110 HA -0.02 0.06 0.51 -0.75 4.32 4.11 3n2tA1 LYS 110 HB2 -0.04 0.04 0.13 -0.04 1.87 1.95 3n2tA1 LYS 110 HB3 -0.08 0.05 0.16 -0.04 1.79 1.88 3n2tA1 LYS 110 HG2 -0.08 -0.04 -0.15 -0.04 1.46 1.15 3n2tA1 LYS 110 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.41 3n2tA1 LYS 110 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.53 3n2tA1 LYS 110 HD3 -0.20 -0.01 -0.03 -0.04 1.68 1.40 3n2tA1 LYS 110 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.89 3n2tA1 LYS 110 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.81 3n2tA1 GLU 111 H -0.04 0.58 -0.12 -0.55 8.60 8.47 3n2tA1 GLU 111 HA -0.04 0.00 0.42 -0.75 4.29 3.92 3n2tA1 GLU 111 HB2 -0.01 0.11 0.20 -0.04 2.09 2.34 3n2tA1 GLU 111 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 3n2tA1 GLU 111 HG2 -0.13 -0.02 0.07 -0.04 2.34 2.22 3n2tA1 GLU 111 HG3 -0.10 0.18 0.07 -0.04 2.34 2.45 3n2tA1 VAL 112 H 0.00 0.55 -0.16 -0.55 8.24 8.08 3n2tA1 VAL 112 HA 0.01 0.01 0.48 -0.75 4.13 3.88 3n2tA1 VAL 112 HB 0.01 0.10 0.08 -0.04 2.12 2.26 3n2tA1 VAL 112 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 3n2tA1 VAL 112 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 3n2tA1 GLU 113 H -0.00 0.41 -0.22 -0.55 8.60 8.25 3n2tA1 GLU 113 HA 0.01 0.08 0.46 -0.75 4.29 4.08 3n2tA1 GLU 113 HB2 -0.00 0.09 0.19 -0.04 2.09 2.33 3n2tA1 GLU 113 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 3n2tA1 GLU 113 HG2 -0.00 0.21 0.11 -0.04 2.34 2.62 3n2tA1 GLU 113 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26 3n2tA1 ASP 114 H 0.00 0.54 -0.10 -0.55 8.40 8.29 3n2tA1 ASP 114 HA 0.03 0.03 0.48 -0.75 4.63 4.42 3n2tA1 ASP 114 HB2 0.03 0.07 0.17 -0.04 2.71 2.94 3n2tA1 ASP 114 HB3 0.07 -0.06 0.03 -0.04 2.70 2.71 3n2tA1 SER 115 H 0.03 0.57 -0.15 -0.55 8.46 8.36 3n2tA1 SER 115 HA 0.04 -0.04 0.44 -0.75 4.49 4.18 3n2tA1 SER 115 HB2 0.02 0.13 0.14 -0.04 3.95 4.19 3n2tA1 SER 115 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.82 3n2tA1 LEU 116 H 0.02 0.55 -0.19 -0.55 8.37 8.20 3n2tA1 LEU 116 HA 0.01 -0.01 0.35 -0.75 4.35 3.95 3n2tA1 LEU 116 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 3n2tA1 LEU 116 HB3 0.01 0.13 -0.00 -0.04 1.64 1.74 3n2tA1 LEU 116 HG 0.01 0.12 0.02 -0.04 1.64 1.75 3n2tA1 LEU 116 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.79 3n2tA1 LEU 116 HD23 0.00 0.01 -0.36 -0.04 0.89 0.50 3n2tA1 ARG 117 H 0.02 0.42 -0.22 -0.55 8.46 8.14 3n2tA1 ARG 117 HA 0.02 0.08 0.45 -0.75 4.34 4.14 3n2tA1 ARG 117 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 3n2tA1 ARG 117 HB3 0.03 0.06 0.15 -0.04 1.80 2.01 3n2tA1 ARG 117 HG2 0.04 0.00 -0.19 -0.04 1.67 1.48 3n2tA1 ARG 117 HG3 0.03 -0.01 0.03 -0.04 1.67 1.67 3n2tA1 ARG 117 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 3n2tA1 ARG 117 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 3n2tA1 ARG 118 H 0.04 0.53 -0.05 -0.55 8.46 8.42 3n2tA1 ARG 118 HA 0.05 0.05 0.43 -0.75 4.34 4.10 3n2tA1 ARG 118 HB2 0.04 -0.00 0.05 -0.04 1.90 1.95 3n2tA1 ARG 118 HB3 0.05 -0.09 -0.19 -0.04 1.80 1.53 3n2tA1 ARG 118 HG2 0.08 -0.03 0.03 -0.04 1.67 1.70 3n2tA1 ARG 118 HG3 0.07 0.19 0.10 -0.04 1.67 1.99 3n2tA1 ARG 118 HD2 0.08 -0.07 -0.03 -0.04 3.22 3.15 3n2tA1 ARG 118 HD3 0.09 0.12 0.10 -0.04 3.22 3.48 3n2tA1 LEU 119 H 0.02 0.50 -0.24 -0.55 8.37 8.11 3n2tA1 LEU 119 HA 0.01 0.07 0.59 -0.75 4.35 4.27 3n2tA1 LEU 119 HB2 0.01 0.14 0.04 -0.04 1.64 1.78 3n2tA1 LEU 119 HB3 0.00 -0.04 0.00 -0.04 1.64 1.57 3n2tA1 LEU 119 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 3n2tA1 LEU 119 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 3n2tA1 LEU 119 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 3n2tA1 ARG 120 H 0.02 0.15 -0.60 -0.55 8.46 7.48 3n2tA1 ARG 120 HA 0.01 0.04 0.30 -0.75 4.34 3.93 3n2tA1 ARG 120 HB2 0.01 0.17 0.13 -0.04 1.90 2.17 3n2tA1 ARG 120 HB3 0.01 -0.10 0.15 -0.04 1.80 1.82 3n2tA1 ARG 120 HG2 0.02 0.06 -0.09 -0.04 1.67 1.63 3n2tA1 ARG 120 HG3 0.02 0.02 -0.57 -0.04 1.67 1.09 3n2tA1 ARG 120 HD2 0.02 0.11 -0.10 -0.04 3.22 3.20 3n2tA1 ARG 120 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.07 3n2tA1 VAL 121 H 0.01 0.35 -0.03 -0.55 8.24 8.02 3n2tA1 VAL 121 HA -0.00 0.21 0.92 -0.75 4.13 4.50 3n2tA1 VAL 121 HB -0.00 -0.11 0.14 -0.04 2.12 2.12 3n2tA1 VAL 121 HG13 -0.00 0.05 -0.17 -0.04 0.97 0.80 3n2tA1 VAL 121 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.68 3n2tA1 GLU 122 H -0.00 0.14 0.16 -0.55 8.60 8.35 3n2tA1 GLU 122 HA -0.00 0.16 0.80 -0.75 4.29 4.49 3n2tA1 GLU 122 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 3n2tA1 GLU 122 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 3n2tA1 GLU 122 HG2 -0.00 0.04 -0.11 -0.04 2.34 2.22 3n2tA1 GLU 122 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.26 3n2tA1 THR 123 H -0.00 0.10 0.00 -0.55 8.28 7.83 3n2tA1 THR 123 HA -0.01 0.30 0.77 -0.75 4.39 4.70 3n2tA1 THR 123 HB -0.00 -0.12 -0.05 -0.04 4.32 4.11 3n2tA1 THR 123 HG23 -0.02 0.01 -0.43 -0.04 1.22 0.74 3n2tA1 ILE 124 H 0.00 0.84 0.25 -0.55 8.25 8.79 3n2tA1 ILE 124 HA 0.01 0.10 0.78 -0.75 4.18 4.31 3n2tA1 ILE 124 HB 0.02 -0.01 0.08 -0.04 1.89 1.93 3n2tA1 ILE 124 HG12 0.01 0.14 -0.03 -0.04 1.49 1.57 3n2tA1 ILE 124 HG13 0.01 -0.08 -0.06 -0.04 1.21 1.04 3n2tA1 ILE 124 HG23 0.01 -0.06 -0.26 -0.04 0.93 0.57 3n2tA1 ILE 124 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.60 3n2tA1 ASP 125 H 0.03 0.22 0.20 -0.55 8.40 8.29 3n2tA1 ASP 125 HA 0.04 0.08 0.41 -0.75 4.63 4.41 3n2tA1 ASP 125 HB2 0.06 0.18 0.14 -0.04 2.71 3.05 3n2tA1 ASP 125 HB3 0.07 0.01 -0.04 -0.04 2.70 2.71 3n2tA1 LEU 126 H 0.02 0.31 0.06 -0.55 8.37 8.20 3n2tA1 LEU 126 HA 0.01 0.34 0.80 -0.75 4.35 4.75 3n2tA1 LEU 126 HB2 -0.01 0.10 -0.26 -0.04 1.64 1.44 3n2tA1 LEU 126 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.51 3n2tA1 LEU 126 HG -0.04 -0.07 -0.43 -0.04 1.64 1.06 3n2tA1 LEU 126 HD13 -0.03 0.05 -0.40 -0.04 0.93 0.51 3n2tA1 LEU 126 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.58 3n2tA1 GLU 127 H 0.02 0.71 0.25 -0.55 8.60 9.03 3n2tA1 GLU 127 HA -0.02 0.12 0.84 -0.75 4.29 4.48 3n2tA1 GLU 127 HB2 0.02 0.01 -0.12 -0.04 2.09 1.96 3n2tA1 GLU 127 HB3 0.04 0.05 0.07 -0.04 1.99 2.10 3n2tA1 GLU 127 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 3n2tA1 GLU 127 HG3 0.02 -0.04 -0.33 -0.04 2.34 1.96 3n2tA1 GLN 128 H -0.05 0.39 0.19 -0.55 8.47 8.45 3n2tA1 GLN 128 HA -0.11 0.32 0.93 -0.75 4.36 4.74 3n2tA1 GLN 128 HB2 -0.15 -0.05 -0.10 -0.04 2.15 1.81 3n2tA1 GLN 128 HB3 -0.17 0.00 -0.40 -0.04 2.02 1.41 3n2tA1 GLN 128 HG2 -0.11 -0.03 -0.37 -0.04 2.40 1.86 3n2tA1 GLN 128 HG3 -0.08 -0.01 -0.44 -0.04 2.39 1.83 3n2tA1 GLN 128 HE21 -0.07 -0.01 -0.21 -0.04 6.97 6.63 3n2tA1 GLN 128 HE22 -0.11 0.00 -0.29 -0.04 7.69 7.26 3n2tA1 ILE 129 H -0.15 0.56 0.30 -0.55 8.25 8.40 3n2tA1 ILE 129 HA 0.07 0.13 0.77 -0.75 4.18 4.39 3n2tA1 ILE 129 HB -0.18 -0.07 0.18 -0.04 1.89 1.79 3n2tA1 ILE 129 HG12 0.16 -0.02 -0.00 -0.04 1.49 1.59 3n2tA1 ILE 129 HG13 0.09 0.13 0.09 -0.04 1.21 1.48 3n2tA1 ILE 129 HG23 0.36 -0.04 -0.11 -0.04 0.93 1.10 3n2tA1 ILE 129 HD13 0.39 -0.02 -0.02 -0.04 0.88 1.19 3n2tA1 HIS 130 H 0.17 0.61 0.37 -0.55 8.41 9.02 3n2tA1 HIS 130 HA -0.18 0.06 0.22 -0.75 4.63 3.97 3n2tA1 HIS 130 HB2 0.04 -0.06 0.03 -0.04 3.26 3.24 3n2tA1 HIS 130 HB3 0.23 -0.02 -0.12 -0.04 3.20 3.24 3n2tA1 HIS 130 HD2 -0.54 0.07 -0.02 -0.04 6.97 6.44 3n2tA1 HIS 130 HE1 -0.02 -0.08 -0.12 -0.04 7.75 7.48 3n2tA1 TRP 131 H 0.35 0.16 -0.01 -0.55 7.97 7.92 3n2tA1 TRP 131 HA 0.19 0.35 0.62 -0.75 4.62 5.03 3n2tA1 TRP 131 HB2 0.04 -0.12 -0.12 -0.04 3.23 2.99 3n2tA1 TRP 131 HB3 0.04 0.09 -0.03 -0.04 3.23 3.29 3n2tA1 TRP 131 HD1 -0.33 -0.14 -0.33 -0.04 7.22 6.38 3n2tA1 TRP 131 HE1 -0.39 -0.07 -0.13 -0.04 10.20 9.57 3n2tA1 TRP 131 HE3 0.05 0.06 0.09 -0.04 7.59 7.74 3n2tA1 TRP 131 HZ2 -0.04 -0.05 -0.05 -0.04 7.44 7.26 3n2tA1 TRP 131 HZ3 0.05 -0.01 0.04 -0.04 7.13 7.16 3n2tA1 TRP 131 HH2 0.05 -0.03 -0.00 -0.04 7.19 7.15 3n2tA1 PRO 132 HA 0.01 0.02 0.53 -0.51 4.44 4.49 3n2tA1 PRO 132 HB2 -0.16 -0.00 -0.05 -0.04 2.28 2.02 3n2tA1 PRO 132 HB3 -0.80 -0.02 0.07 -0.04 2.02 1.23 3n2tA1 PRO 132 HG2 -0.03 0.03 0.14 -0.04 2.03 2.13 3n2tA1 PRO 132 HG3 -0.34 0.03 0.00 -0.04 2.03 1.67 3n2tA1 PRO 132 HD2 0.43 0.05 0.20 -0.04 3.68 4.32 3n2tA1 PRO 132 HD3 0.34 0.34 0.17 -0.04 3.65 4.46 3n2tA1 ASP 133 H 0.08 0.15 0.19 -0.55 8.40 8.27 3n2tA1 ASP 133 HA 0.07 0.09 0.61 -0.75 4.63 4.66 3n2tA1 ASP 133 HB2 0.11 0.04 0.07 -0.04 2.71 2.88 3n2tA1 ASP 133 HB3 0.07 0.11 0.18 -0.04 2.70 3.03 3n2tA1 ASP 134 H 0.03 0.21 0.17 -0.55 8.40 8.25 3n2tA1 ASP 134 HA -0.01 0.13 0.43 -0.75 4.63 4.43 3n2tA1 ASP 134 HB2 0.00 -0.02 0.12 -0.04 2.71 2.78 3n2tA1 ASP 134 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75 3n2tA1 LYS 135 H 0.03 -0.03 -0.35 -0.55 8.42 7.52 3n2tA1 LYS 135 HA 0.01 0.25 0.73 -0.75 4.32 4.55 3n2tA1 LYS 135 HB2 0.03 -0.03 -0.03 -0.04 1.87 1.80 3n2tA1 LYS 135 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 3n2tA1 LYS 135 HG2 0.01 0.06 -0.15 -0.04 1.46 1.34 3n2tA1 LYS 135 HG3 0.03 -0.12 -0.00 -0.04 1.46 1.33 3n2tA1 LYS 135 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3n2tA1 LYS 135 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 3n2tA1 LYS 135 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3n2tA1 LYS 135 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3n2tA1 THR 136 H 0.03 0.29 -0.30 -0.55 8.28 7.75 3n2tA1 THR 136 HA 0.02 0.24 0.81 -0.75 4.39 4.71 3n2tA1 THR 136 HB 0.05 -0.08 -0.03 -0.04 4.32 4.22 3n2tA1 THR 136 HG23 0.04 0.09 -0.15 -0.04 1.22 1.16 3n2tA1 PRO 137 HA 0.01 0.10 0.49 -0.51 4.44 4.53 3n2tA1 PRO 137 HB2 0.01 -0.16 0.08 -0.04 2.28 2.17 3n2tA1 PRO 137 HB3 0.01 0.08 0.11 -0.04 2.02 2.19 3n2tA1 PRO 137 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 3n2tA1 PRO 137 HG3 0.01 0.11 0.05 -0.04 2.03 2.16 3n2tA1 PRO 137 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 3n2tA1 PRO 137 HD3 0.01 0.25 0.04 -0.04 3.65 3.91 3n2tA1 ILE 138 H 0.02 0.20 0.20 -0.55 8.25 8.12 3n2tA1 ILE 138 HA 0.11 0.08 0.43 -0.75 4.18 4.05 3n2tA1 ILE 138 HB 0.08 -0.01 0.08 -0.04 1.89 2.00 3n2tA1 ILE 138 HG12 -0.03 -0.01 0.14 -0.04 1.49 1.55 3n2tA1 ILE 138 HG13 -0.02 0.05 0.10 -0.04 1.21 1.30 3n2tA1 ILE 138 HG23 0.35 0.05 -0.07 -0.04 0.93 1.22 3n2tA1 ILE 138 HD13 -0.09 0.02 0.07 -0.04 0.88 0.83 3n2tA1 ASP 139 H 0.03 0.05 -0.36 -0.55 8.40 7.57 3n2tA1 ASP 139 HA -0.02 0.16 0.21 -0.75 4.63 4.23 3n2tA1 ASP 139 HB2 0.00 -0.05 -0.03 -0.04 2.71 2.59 3n2tA1 ASP 139 HB3 -0.01 0.09 -0.06 -0.04 2.70 2.68 3n2tA1 GLU 140 H 0.01 0.24 -0.27 -0.55 8.60 8.04 3n2tA1 GLU 140 HA -0.00 0.08 0.43 -0.75 4.29 4.04 3n2tA1 GLU 140 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 3n2tA1 GLU 140 HB3 0.02 0.12 0.08 -0.04 1.99 2.17 3n2tA1 GLU 140 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 3n2tA1 GLU 140 HG3 0.01 -0.00 0.10 -0.04 2.34 2.41 3n2tA1 SER 141 H 0.04 0.29 -0.23 -0.55 8.46 8.01 3n2tA1 SER 141 HA 0.04 0.04 0.45 -0.75 4.49 4.26 3n2tA1 SER 141 HB2 0.14 0.10 0.15 -0.04 3.95 4.30 3n2tA1 SER 141 HB3 0.13 -0.04 0.05 -0.04 3.93 4.03 3n2tA1 ALA 142 H -0.05 0.56 -0.00 -0.55 8.40 8.36 3n2tA1 ALA 142 HA -0.32 0.04 0.41 -0.75 4.34 3.72 3n2tA1 ALA 142 HB3 -0.59 0.03 0.05 -0.04 1.41 0.85 3n2tA1 ARG 143 H -0.08 0.39 -0.33 -0.55 8.46 7.89 3n2tA1 ARG 143 HA -0.07 0.12 0.46 -0.75 4.34 4.09 3n2tA1 ARG 143 HB2 -0.04 0.09 0.13 -0.04 1.90 2.03 3n2tA1 ARG 143 HB3 -0.03 0.07 0.17 -0.04 1.80 1.97 3n2tA1 ARG 143 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.39 3n2tA1 ARG 143 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 3n2tA1 ARG 143 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 3n2tA1 ARG 143 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 3n2tA1 GLU 144 H -0.02 0.40 -0.11 -0.55 8.60 8.32 3n2tA1 GLU 144 HA -0.00 0.03 0.50 -0.75 4.29 4.07 3n2tA1 GLU 144 HB2 0.01 -0.01 0.19 -0.04 2.09 2.23 3n2tA1 GLU 144 HB3 0.01 0.12 0.18 -0.04 1.99 2.26 3n2tA1 GLU 144 HG2 0.01 -0.01 0.09 -0.04 2.34 2.40 3n2tA1 GLU 144 HG3 0.01 0.01 -0.19 -0.04 2.34 2.13 3n2tA1 LEU 145 H -0.02 0.53 -0.15 -0.55 8.37 8.19 3n2tA1 LEU 145 HA 0.03 -0.03 0.31 -0.75 4.35 3.91 3n2tA1 LEU 145 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 3n2tA1 LEU 145 HB3 0.06 0.03 -0.07 -0.04 1.64 1.62 3n2tA1 LEU 145 HG 0.06 0.04 0.00 -0.04 1.64 1.70 3n2tA1 LEU 145 HD13 0.18 -0.02 -0.11 -0.04 0.93 0.95 3n2tA1 LEU 145 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 3n2tA1 GLN 146 H -0.06 0.64 -0.17 -0.55 8.47 8.33 3n2tA1 GLN 146 HA -0.01 0.05 0.43 -0.75 4.36 4.08 3n2tA1 GLN 146 HB2 -0.12 0.02 0.11 -0.04 2.15 2.13 3n2tA1 GLN 146 HB3 -0.06 0.03 0.15 -0.04 2.02 2.09 3n2tA1 GLN 146 HG2 -0.06 0.18 0.11 -0.04 2.40 2.60 3n2tA1 GLN 146 HG3 -0.02 -0.08 -0.12 -0.04 2.39 2.13 3n2tA1 GLN 146 HE21 -0.13 0.01 0.05 -0.04 6.97 6.86 3n2tA1 GLN 146 HE22 -0.03 -0.03 0.04 -0.04 7.69 7.63 3n2tA1 LYS 147 H -0.00 0.46 -0.25 -0.55 8.42 8.07 3n2tA1 LYS 147 HA 0.02 0.04 0.55 -0.75 4.32 4.18 3n2tA1 LYS 147 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 3n2tA1 LYS 147 HB3 0.01 0.14 0.22 -0.04 1.79 2.12 3n2tA1 LYS 147 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 3n2tA1 LYS 147 HG3 0.01 -0.01 -0.25 -0.04 1.46 1.17 3n2tA1 LYS 147 HD2 0.01 -0.04 0.10 -0.04 1.69 1.72 3n2tA1 LYS 147 HD3 0.01 0.02 0.05 -0.04 1.68 1.71 3n2tA1 LYS 147 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 3n2tA1 LYS 147 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 3n2tA1 LEU 148 H 0.03 0.54 -0.04 -0.55 8.37 8.35 3n2tA1 LEU 148 HA 0.01 -0.01 0.40 -0.75 4.35 4.00 3n2tA1 LEU 148 HB2 0.04 0.13 0.05 -0.04 1.64 1.81 3n2tA1 LEU 148 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.53 3n2tA1 LEU 148 HG 0.02 0.14 0.06 -0.04 1.64 1.82 3n2tA1 LEU 148 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 3n2tA1 LEU 148 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3n2tA1 HIS 149 H 0.13 0.52 -0.28 -0.55 8.41 8.23 3n2tA1 HIS 149 HA 0.01 0.03 0.64 -0.75 4.63 4.55 3n2tA1 HIS 149 HB2 0.01 -0.06 0.02 -0.04 3.26 3.19 3n2tA1 HIS 149 HB3 -0.00 0.16 0.16 -0.04 3.20 3.48 3n2tA1 HIS 149 HD2 0.01 -0.04 -0.25 -0.04 6.97 6.65 3n2tA1 HIS 149 HE1 0.00 -0.09 0.01 -0.04 7.75 7.62 3n2tA1 GLN 150 H 0.11 0.38 -0.19 -0.55 8.47 8.22 3n2tA1 GLN 150 HA 0.04 0.07 0.51 -0.75 4.36 4.23 3n2tA1 GLN 150 HB2 0.04 0.09 0.24 -0.04 2.15 2.48 3n2tA1 GLN 150 HB3 0.04 -0.09 0.08 -0.04 2.02 2.01 3n2tA1 GLN 150 HG2 0.13 -0.04 0.07 -0.04 2.40 2.52 3n2tA1 GLN 150 HG3 0.12 0.34 0.17 -0.04 2.39 2.97 3n2tA1 GLN 150 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 3n2tA1 GLN 150 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 3n2tA1 ASP 151 H 0.01 0.56 0.05 -0.55 8.40 8.46 3n2tA1 ASP 151 HA -0.01 0.02 0.55 -0.75 4.63 4.43 3n2tA1 ASP 151 HB2 -0.01 0.01 0.10 -0.04 2.71 2.78 3n2tA1 ASP 151 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.72 3n2tA1 GLY 152 H -0.09 0.28 -0.95 -0.55 8.43 7.12 3n2tA1 GLY 152 HA2 -0.16 0.16 0.30 -0.51 4.01 3.79 3n2tA1 GLY 152 HA3 -0.07 0.02 0.48 -0.51 4.01 3.93 3n2tA1 LYS 153 H -0.04 0.49 -0.02 -0.55 8.42 8.29 3n2tA1 LYS 153 HA -0.02 0.27 0.75 -0.75 4.32 4.57 3n2tA1 LYS 153 HB2 -0.00 0.00 0.03 -0.04 1.87 1.86 3n2tA1 LYS 153 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.65 3n2tA1 LYS 153 HG2 -0.01 0.10 -0.03 -0.04 1.46 1.48 3n2tA1 LYS 153 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.31 3n2tA1 LYS 153 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 3n2tA1 LYS 153 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 3n2tA1 LYS 153 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 3n2tA1 LYS 153 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 3n2tA1 ILE 154 H -0.06 0.30 -0.04 -0.55 8.25 7.90 3n2tA1 ILE 154 HA 0.01 0.18 0.89 -0.75 4.18 4.51 3n2tA1 ILE 154 HB 0.10 -0.01 -0.15 -0.04 1.89 1.79 3n2tA1 ILE 154 HG12 0.03 0.03 -0.25 -0.04 1.49 1.26 3n2tA1 ILE 154 HG13 0.03 -0.11 -0.58 -0.04 1.21 0.51 3n2tA1 ILE 154 HG23 0.07 -0.02 -0.22 -0.04 0.93 0.72 3n2tA1 ILE 154 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.74 3n2tA1 ARG 155 H 0.04 0.63 0.20 -0.55 8.46 8.78 3n2tA1 ARG 155 HA 0.02 0.12 0.82 -0.75 4.34 4.55 3n2tA1 ARG 155 HB2 0.04 0.08 0.35 -0.04 1.90 2.32 3n2tA1 ARG 155 HB3 0.05 0.11 0.03 -0.04 1.80 1.95 3n2tA1 ARG 155 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 3n2tA1 ARG 155 HG3 0.00 -0.05 -0.14 -0.04 1.67 1.44 3n2tA1 ARG 155 HD2 0.05 -0.08 0.03 -0.04 3.22 3.18 3n2tA1 ARG 155 HD3 0.04 0.06 0.11 -0.04 3.22 3.38 3n2tA1 ALA 156 H 0.06 0.42 0.24 -0.55 8.40 8.58 3n2tA1 ALA 156 HA 0.06 0.20 0.90 -0.75 4.34 4.75 3n2tA1 ALA 156 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 3n2tA1 LEU 157 H 0.02 0.26 0.22 -0.55 8.37 8.33 3n2tA1 LEU 157 HA 0.04 0.23 1.03 -0.75 4.35 4.89 3n2tA1 LEU 157 HB2 0.14 0.22 0.13 -0.04 1.64 2.10 3n2tA1 LEU 157 HB3 0.25 -0.04 0.01 -0.04 1.64 1.82 3n2tA1 LEU 157 HG 0.06 0.02 -0.28 -0.04 1.64 1.40 3n2tA1 LEU 157 HD13 0.05 0.01 -0.17 -0.04 0.93 0.79 3n2tA1 LEU 157 HD23 0.10 0.01 -0.17 -0.04 0.89 0.79 3n2tA1 GLY 158 H -0.07 0.63 0.41 -0.55 8.43 8.85 3n2tA1 GLY 158 HA2 -0.25 0.18 0.96 -0.51 4.01 4.39 3n2tA1 GLY 158 HA3 -0.16 -0.00 0.23 -0.51 4.01 3.57 3n2tA1 VAL 159 H -0.37 0.53 0.32 -0.55 8.24 8.17 3n2tA1 VAL 159 HA -0.52 0.08 0.83 -0.75 4.13 3.77 3n2tA1 VAL 159 HB -2.10 -0.04 0.06 -0.04 2.12 -0.00 3n2tA1 VAL 159 HG13 -1.23 0.00 -0.20 -0.04 0.97 -0.50 3n2tA1 VAL 159 HG23 -0.59 -0.00 -0.14 -0.04 0.95 0.18 3n2tA1 SER 160 H -0.37 0.40 0.12 -0.55 8.46 8.07 3n2tA1 SER 160 HA -0.17 -0.01 0.86 -0.75 4.49 4.42 3n2tA1 SER 160 HB2 -0.21 -0.06 -0.16 -0.04 3.95 3.48 3n2tA1 SER 160 HB3 -0.27 0.18 0.12 -0.04 3.93 3.92 3n2tA1 ASN 161 H -0.08 0.22 0.12 -0.55 8.53 8.24 3n2tA1 ASN 161 HA -0.01 0.01 0.33 -0.75 4.76 4.34 3n2tA1 ASN 161 HB2 -0.23 0.22 0.16 -0.04 2.88 2.98 3n2tA1 ASN 161 HB3 0.02 -0.07 0.22 -0.04 2.79 2.92 3n2tA1 ASN 161 HD21 -1.41 -0.08 -0.04 -0.04 7.03 5.46 3n2tA1 ASN 161 HD22 -1.79 0.39 -0.00 -0.04 7.74 6.30 3n2tA1 PHE 162 H 0.16 0.04 -0.37 -0.55 8.34 7.62 3n2tA1 PHE 162 HA -0.02 0.13 0.81 -0.75 4.62 4.79 3n2tA1 PHE 162 HB2 -0.14 -0.00 -0.11 -0.04 3.15 2.86 3n2tA1 PHE 162 HB3 -0.11 0.03 -0.15 -0.04 3.06 2.80 3n2tA1 PHE 162 HD2 -0.05 0.08 -0.45 -0.04 7.28 6.82 3n2tA1 PHE 162 HE2 0.09 0.02 -0.22 -0.04 7.38 7.23 3n2tA1 PHE 162 HZ 0.09 -0.02 -0.05 -0.04 7.32 7.30 3n2tA1 SER 163 H -0.03 0.09 0.13 -0.55 8.46 8.10 3n2tA1 SER 163 HA -0.02 0.24 0.66 -0.75 4.49 4.62 3n2tA1 SER 163 HB2 -0.01 0.07 0.14 -0.04 3.95 4.10 3n2tA1 SER 163 HB3 -0.01 0.11 0.12 -0.04 3.93 4.11 3n2tA1 PRO 164 HA -0.54 0.14 0.41 -0.51 4.44 3.94 3n2tA1 PRO 164 HB2 0.03 -0.00 0.02 -0.04 2.28 2.29 3n2tA1 PRO 164 HB3 0.09 0.13 0.05 -0.04 2.02 2.24 3n2tA1 PRO 164 HG2 0.03 0.08 0.05 -0.04 2.03 2.14 3n2tA1 PRO 164 HG3 -0.05 0.12 -0.01 -0.04 2.03 2.05 3n2tA1 PRO 164 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 3n2tA1 PRO 164 HD3 -0.05 0.18 0.16 -0.04 3.65 3.90 3n2tA1 GLU 165 H -0.01 0.12 -0.23 -0.55 8.60 7.93 3n2tA1 GLU 165 HA 0.04 0.15 0.39 -0.75 4.29 4.12 3n2tA1 GLU 165 HB2 0.02 0.06 0.07 -0.04 2.09 2.19 3n2tA1 GLU 165 HB3 0.00 -0.05 0.03 -0.04 1.99 1.94 3n2tA1 GLU 165 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 3n2tA1 GLU 165 HG3 0.02 -0.03 -0.18 -0.04 2.34 2.11 3n2tA1 GLN 166 H -0.02 0.08 -0.28 -0.55 8.47 7.71 3n2tA1 GLN 166 HA 0.02 0.04 0.46 -0.75 4.36 4.13 3n2tA1 GLN 166 HB2 -0.06 0.04 0.15 -0.04 2.15 2.24 3n2tA1 GLN 166 HB3 -0.26 0.02 0.04 -0.04 2.02 1.77 3n2tA1 GLN 166 HG2 -0.14 0.01 0.05 -0.04 2.40 2.28 3n2tA1 GLN 166 HG3 -0.08 -0.05 0.03 -0.04 2.39 2.25 3n2tA1 GLN 166 HE21 -0.19 0.08 0.01 -0.04 6.97 6.84 3n2tA1 GLN 166 HE22 -0.18 0.00 -0.00 -0.04 7.69 7.47 3n2tA1 MET 167 H -0.00 0.48 -0.25 -0.55 8.47 8.15 3n2tA1 MET 167 HA 0.13 0.03 0.48 -0.75 4.52 4.41 3n2tA1 MET 167 HB2 -0.47 0.09 0.03 -0.04 2.15 1.76 3n2tA1 MET 167 HB3 -0.10 0.07 -0.06 -0.04 2.03 1.89 3n2tA1 MET 167 HG2 -0.15 -0.05 -0.12 -0.04 2.63 2.27 3n2tA1 MET 167 HG3 -0.07 0.04 -0.24 -0.04 2.56 2.26 3n2tA1 MET 167 HE3 -0.75 0.00 -0.24 -0.04 2.10 1.08 3n2tA1 ASP 168 H 0.07 0.48 -0.18 -0.55 8.40 8.22 3n2tA1 ASP 168 HA 0.09 0.09 0.41 -0.75 4.63 4.47 3n2tA1 ASP 168 HB2 0.08 0.07 0.16 -0.04 2.71 2.97 3n2tA1 ASP 168 HB3 0.07 -0.02 -0.03 -0.04 2.70 2.67 3n2tA1 ILE 169 H 0.10 0.35 -0.27 -0.55 8.25 7.88 3n2tA1 ILE 169 HA 0.06 0.06 0.38 -0.75 4.18 3.93 3n2tA1 ILE 169 HB 0.09 0.08 0.17 -0.04 1.89 2.19 3n2tA1 ILE 169 HG12 0.04 -0.01 0.02 -0.04 1.49 1.49 3n2tA1 ILE 169 HG13 0.05 0.12 0.06 -0.04 1.21 1.40 3n2tA1 ILE 169 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 3n2tA1 ILE 169 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.79 3n2tA1 PHE 170 H 0.29 0.49 -0.11 -0.55 8.34 8.46 3n2tA1 PHE 170 HA 0.06 -0.07 0.36 -0.75 4.62 4.22 3n2tA1 PHE 170 HB2 0.18 -0.04 0.12 -0.04 3.15 3.37 3n2tA1 PHE 170 HB3 0.06 0.18 0.15 -0.04 3.06 3.40 3n2tA1 PHE 170 HD2 0.07 0.04 -0.21 -0.04 7.28 7.14 3n2tA1 PHE 170 HE2 -0.03 0.07 -0.26 -0.04 7.38 7.12 3n2tA1 PHE 170 HZ -0.05 0.01 -0.13 -0.04 7.32 7.11 3n2tA1 ARG 171 H 0.23 0.54 -0.25 -0.55 8.46 8.44 3n2tA1 ARG 171 HA 0.17 0.42 0.31 -0.75 4.34 4.49 3n2tA1 ARG 171 HB2 0.06 0.04 0.10 -0.04 1.90 2.06 3n2tA1 ARG 171 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 3n2tA1 ARG 171 HG2 0.16 -0.04 0.06 -0.04 1.67 1.80 3n2tA1 ARG 171 HG3 0.17 0.16 0.08 -0.04 1.67 2.03 3n2tA1 ARG 171 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 3n2tA1 ARG 171 HD3 0.03 -0.08 -0.14 -0.04 3.22 2.99 3n2tA1 GLU 172 H 0.04 0.32 -0.45 -0.55 8.60 7.97 3n2tA1 GLU 172 HA 0.01 0.04 0.49 -0.75 4.29 4.07 3n2tA1 GLU 172 HB2 0.01 0.13 0.10 -0.04 2.09 2.29 3n2tA1 GLU 172 HB3 0.00 -0.09 0.05 -0.04 1.99 1.91 3n2tA1 GLU 172 HG2 0.03 0.26 0.05 -0.04 2.34 2.64 3n2tA1 GLU 172 HG3 0.02 -0.13 0.01 -0.04 2.34 2.20 3n2tA1 VAL 173 H -0.07 0.41 -0.27 -0.55 8.24 7.76 3n2tA1 VAL 173 HA -0.06 0.12 0.74 -0.75 4.13 4.18 3n2tA1 VAL 173 HB -0.19 0.10 0.06 -0.04 2.12 2.04 3n2tA1 VAL 173 HG13 -0.12 -0.01 -0.24 -0.04 0.97 0.57 3n2tA1 VAL 173 HG23 -0.05 -0.03 -0.09 -0.04 0.95 0.74 3n2tA1 ALA 174 H -0.15 0.44 0.13 -0.55 8.40 8.27 3n2tA1 ALA 174 HA -0.10 0.17 0.75 -0.75 4.34 4.41 3n2tA1 ALA 174 HB3 -0.36 0.00 -0.10 -0.04 1.41 0.91 3n2tA1 PRO 175 HA 0.04 0.06 0.47 -0.51 4.44 4.51 3n2tA1 PRO 175 HB2 -0.03 0.01 0.01 -0.04 2.28 2.22 3n2tA1 PRO 175 HB3 -0.02 0.05 0.05 -0.04 2.02 2.07 3n2tA1 PRO 175 HG2 -0.13 0.05 0.07 -0.04 2.03 1.98 3n2tA1 PRO 175 HG3 -0.05 0.04 0.05 -0.04 2.03 2.03 3n2tA1 PRO 175 HD2 -0.11 0.08 0.18 -0.04 3.68 3.79 3n2tA1 PRO 175 HD3 -0.08 0.16 0.20 -0.04 3.65 3.89 3n2tA1 LEU 176 H 0.08 0.19 0.16 -0.55 8.37 8.25 3n2tA1 LEU 176 HA 0.04 0.11 0.75 -0.75 4.35 4.50 3n2tA1 LEU 176 HB2 0.07 -0.01 0.00 -0.04 1.64 1.66 3n2tA1 LEU 176 HB3 0.04 0.05 0.14 -0.04 1.64 1.84 3n2tA1 LEU 176 HG -0.08 0.04 -0.31 -0.04 1.64 1.25 3n2tA1 LEU 176 HD13 -0.52 0.01 -0.00 -0.04 0.93 0.37 3n2tA1 LEU 176 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 3n2tA1 ALA 177 H -0.03 0.63 0.38 -0.55 8.40 8.84 3n2tA1 ALA 177 HA -0.01 0.22 0.80 -0.75 4.34 4.59 3n2tA1 ALA 177 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 3n2tA1 THR 178 H -0.09 0.22 0.27 -0.55 8.28 8.13 3n2tA1 THR 178 HA -0.05 0.34 1.04 -0.75 4.39 4.97 3n2tA1 THR 178 HB -0.06 0.06 -0.02 -0.04 4.32 4.27 3n2tA1 THR 178 HG23 -0.04 0.00 -0.31 -0.04 1.22 0.83 3n2tA1 ILE 179 H -0.06 0.71 0.34 -0.55 8.25 8.69 3n2tA1 ILE 179 HA -0.17 0.16 0.86 -0.75 4.18 4.27 3n2tA1 ILE 179 HB -0.04 0.03 -0.01 -0.04 1.89 1.83 3n2tA1 ILE 179 HG12 -0.13 -0.03 -0.16 -0.04 1.49 1.13 3n2tA1 ILE 179 HG13 -0.05 -0.01 -0.61 -0.04 1.21 0.50 3n2tA1 ILE 179 HG23 -0.09 -0.04 -0.18 -0.04 0.93 0.59 3n2tA1 ILE 179 HD13 0.08 0.01 -0.19 -0.04 0.88 0.74 3n2tA1 GLN 180 H -0.12 0.46 0.30 -0.55 8.47 8.57 3n2tA1 GLN 180 HA 0.01 0.38 1.09 -0.75 4.36 5.09 3n2tA1 GLN 180 HB2 -0.04 -0.02 -0.07 -0.04 2.15 1.98 3n2tA1 GLN 180 HB3 -0.08 -0.07 0.13 -0.04 2.02 1.96 3n2tA1 GLN 180 HG2 0.19 -0.14 -0.12 -0.04 2.40 2.29 3n2tA1 GLN 180 HG3 0.19 0.46 0.01 -0.04 2.39 3.01 3n2tA1 GLN 180 HE21 0.01 -0.06 -0.16 -0.04 6.97 6.72 3n2tA1 GLN 180 HE22 -0.14 -0.06 -0.14 -0.04 7.69 7.31 3n2tA1 PRO 181 HA -0.03 0.11 0.89 -0.51 4.44 4.90 3n2tA1 PRO 181 HB2 -0.09 0.11 -0.03 -0.04 2.28 2.23 3n2tA1 PRO 181 HB3 -0.05 -0.06 -0.05 -0.04 2.02 1.82 3n2tA1 PRO 181 HG2 -0.08 0.04 -0.22 -0.04 2.03 1.73 3n2tA1 PRO 181 HG3 -0.05 0.03 -0.16 -0.04 2.03 1.81 3n2tA1 PRO 181 HD2 -0.03 0.16 -0.18 -0.04 3.68 3.59 3n2tA1 PRO 181 HD3 -0.04 0.21 -0.42 -0.04 3.65 3.37 3n2tA1 PRO 182 HA -1.15 0.23 0.72 -0.51 4.44 3.73 3n2tA1 PRO 182 HB2 -0.22 0.00 -0.01 -0.04 2.28 2.01 3n2tA1 PRO 182 HB3 -0.52 -0.00 0.08 -0.04 2.02 1.54 3n2tA1 PRO 182 HG2 -0.07 -0.00 0.09 -0.04 2.03 2.01 3n2tA1 PRO 182 HG3 -0.03 0.04 0.09 -0.04 2.03 2.10 3n2tA1 PRO 182 HD2 -0.13 0.05 0.23 -0.04 3.68 3.79 3n2tA1 PRO 182 HD3 -0.09 0.11 0.28 -0.04 3.65 3.92 3n2tA1 LEU 183 H -0.23 0.56 0.19 -0.55 8.37 8.34 3n2tA1 LEU 183 HA -0.02 0.17 0.46 -0.75 4.35 4.21 3n2tA1 LEU 183 HB2 -0.05 0.07 -0.13 -0.04 1.64 1.48 3n2tA1 LEU 183 HB3 -0.04 -0.03 -0.08 -0.04 1.64 1.44 3n2tA1 LEU 183 HG 0.19 -0.04 -0.33 -0.04 1.64 1.43 3n2tA1 LEU 183 HD13 0.15 0.01 0.02 -0.04 0.93 1.07 3n2tA1 LEU 183 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.64 3n2tA1 ASN 184 H 0.07 0.56 0.16 -0.55 8.53 8.78 3n2tA1 ASN 184 HA 0.14 0.18 0.24 -0.75 4.76 4.56 3n2tA1 ASN 184 HB2 -0.07 0.06 0.12 -0.04 2.88 2.95 3n2tA1 ASN 184 HB3 -0.01 0.27 0.08 -0.04 2.79 3.09 3n2tA1 ASN 184 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 3n2tA1 ASN 184 HD22 -0.02 0.28 -0.10 -0.04 7.74 7.87 3n2tA1 LEU 185 H -0.40 0.28 0.10 -0.55 8.37 7.80 3n2tA1 LEU 185 HA -1.51 0.11 0.31 -0.75 4.35 2.50 3n2tA1 LEU 185 HB2 -0.91 -0.06 0.07 -0.04 1.64 0.70 3n2tA1 LEU 185 HB3 -1.07 0.06 -0.07 -0.04 1.64 0.52 3n2tA1 LEU 185 HG -1.00 0.04 0.09 -0.04 1.64 0.73 3n2tA1 LEU 185 HD13 -0.94 0.00 0.00 -0.04 0.93 -0.05 3n2tA1 LEU 185 HD23 -1.98 0.01 -0.01 -0.04 0.89 -1.13 3n2tA1 PHE 186 H -0.20 0.00 -0.39 -0.55 8.34 7.20 3n2tA1 PHE 186 HA 0.03 0.25 0.65 -0.75 4.62 4.79 3n2tA1 PHE 186 HB2 -0.10 -0.07 -0.06 -0.04 3.15 2.88 3n2tA1 PHE 186 HB3 -0.05 0.03 0.06 -0.04 3.06 3.07 3n2tA1 PHE 186 HD2 0.07 0.02 -0.08 -0.04 7.28 7.24 3n2tA1 PHE 186 HE2 0.15 0.02 -0.14 -0.04 7.38 7.37 3n2tA1 PHE 186 HZ 0.23 0.06 -0.07 -0.04 7.32 7.50 3n2tA1 GLU 187 H 0.02 0.54 -0.40 -0.55 8.60 8.22 3n2tA1 GLU 187 HA 0.07 0.13 0.79 -0.75 4.29 4.53 3n2tA1 GLU 187 HB2 0.02 -0.07 0.02 -0.04 2.09 2.03 3n2tA1 GLU 187 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 3n2tA1 GLU 187 HG2 0.04 0.10 -0.05 -0.04 2.34 2.39 3n2tA1 GLU 187 HG3 0.06 -0.06 -0.69 -0.04 2.34 1.61 3n2tA1 ARG 188 H 0.08 0.24 0.00 -0.55 8.46 8.23 3n2tA1 ARG 188 HA 0.14 0.19 0.65 -0.75 4.34 4.56 3n2tA1 ARG 188 HB2 0.12 0.04 -0.00 -0.04 1.90 2.02 3n2tA1 ARG 188 HB3 0.20 0.00 0.11 -0.04 1.80 2.06 3n2tA1 ARG 188 HG2 0.36 0.03 -0.20 -0.04 1.67 1.82 3n2tA1 ARG 188 HG3 0.07 -0.05 -0.28 -0.04 1.67 1.37 3n2tA1 ARG 188 HD2 -0.06 0.11 0.00 -0.04 3.22 3.23 3n2tA1 ARG 188 HD3 0.10 -0.00 -0.03 -0.04 3.22 3.25 3n2tA1 THR 189 H 0.05 0.12 -0.19 -0.55 8.28 7.71 3n2tA1 THR 189 HA 0.05 0.10 0.29 -0.75 4.39 4.08 3n2tA1 THR 189 HB 0.03 0.03 0.06 -0.04 4.32 4.40 3n2tA1 THR 189 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 3n2tA1 ILE 190 H 0.02 0.20 -0.23 -0.55 8.25 7.69 3n2tA1 ILE 190 HA 0.01 -0.01 0.34 -0.75 4.18 3.77 3n2tA1 ILE 190 HB -0.02 -0.11 0.13 -0.04 1.89 1.85 3n2tA1 ILE 190 HG12 -0.04 0.34 0.05 -0.04 1.49 1.80 3n2tA1 ILE 190 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.01 3n2tA1 ILE 190 HG23 -0.03 0.00 0.07 -0.04 0.93 0.93 3n2tA1 ILE 190 HD13 -0.04 -0.02 -0.19 -0.04 0.88 0.59 3n2tA1 GLU 191 H 0.04 0.57 -0.41 -0.55 8.60 8.26 3n2tA1 GLU 191 HA -0.00 0.01 0.42 -0.75 4.29 3.97 3n2tA1 GLU 191 HB2 0.05 0.14 0.09 -0.04 2.09 2.33 3n2tA1 GLU 191 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.95 3n2tA1 GLU 191 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 3n2tA1 GLU 191 HG3 0.07 -0.05 0.08 -0.04 2.34 2.41 3n2tA1 LYS 192 H 0.03 0.41 -0.18 -0.55 8.42 8.12 3n2tA1 LYS 192 HA 0.03 0.12 0.45 -0.75 4.32 4.16 3n2tA1 LYS 192 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 3n2tA1 LYS 192 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 3n2tA1 LYS 192 HG2 0.03 0.15 0.15 -0.04 1.46 1.75 3n2tA1 LYS 192 HG3 0.03 -0.04 -0.21 -0.04 1.46 1.20 3n2tA1 LYS 192 HD2 0.03 -0.01 0.00 -0.04 1.69 1.66 3n2tA1 LYS 192 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 3n2tA1 LYS 192 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 3n2tA1 LYS 192 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 3n2tA1 ASP 193 H 0.03 0.08 -0.16 -0.55 8.40 7.80 3n2tA1 ASP 193 HA 0.06 0.28 1.06 -0.75 4.63 5.28 3n2tA1 ASP 193 HB2 0.04 -0.04 0.01 -0.04 2.71 2.68 3n2tA1 ASP 193 HB3 0.04 0.05 -0.11 -0.04 2.70 2.64 3n2tA1 ILE 194 H 0.02 0.18 0.23 -0.55 8.25 8.12 3n2tA1 ILE 194 HA 0.03 0.04 0.32 -0.75 4.18 3.82 3n2tA1 ILE 194 HB -0.01 0.05 0.12 -0.04 1.89 2.01 3n2tA1 ILE 194 HG12 -0.01 -0.07 0.14 -0.04 1.49 1.51 3n2tA1 ILE 194 HG13 -0.03 -0.00 0.03 -0.04 1.21 1.17 3n2tA1 ILE 194 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.71 3n2tA1 ILE 194 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 3n2tA1 LEU 195 H 0.01 0.34 -0.04 -0.55 8.37 8.13 3n2tA1 LEU 195 HA 0.00 0.05 0.36 -0.75 4.35 4.01 3n2tA1 LEU 195 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 3n2tA1 LEU 195 HB3 -0.04 0.08 -0.04 -0.04 1.64 1.60 3n2tA1 LEU 195 HG -0.04 -0.12 -0.15 -0.04 1.64 1.30 3n2tA1 LEU 195 HD13 -0.10 0.05 -0.05 -0.04 0.93 0.79 3n2tA1 LEU 195 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.65 3n2tA1 PRO 196 HA -0.01 0.06 0.44 -0.51 4.44 4.41 3n2tA1 PRO 196 HB2 0.05 0.05 -0.05 -0.04 2.28 2.29 3n2tA1 PRO 196 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 3n2tA1 PRO 196 HG2 0.03 0.17 -0.17 -0.04 2.03 2.02 3n2tA1 PRO 196 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 3n2tA1 PRO 196 HD2 0.04 -0.09 -0.70 -0.04 3.68 2.89 3n2tA1 PRO 196 HD3 0.01 0.21 -0.00 -0.04 3.65 3.82 3n2tA1 TYR 197 H 0.17 0.45 -0.37 -0.55 8.29 7.99 3n2tA1 TYR 197 HA 0.07 -0.02 0.40 -0.75 4.56 4.26 3n2tA1 TYR 197 HB2 0.05 0.10 0.13 -0.04 3.06 3.30 3n2tA1 TYR 197 HB3 0.04 0.13 0.12 -0.04 2.98 3.23 3n2tA1 TYR 197 HD2 0.09 0.03 -0.18 -0.04 7.15 7.04 3n2tA1 TYR 197 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.71 3n2tA1 ALA 198 H 0.15 0.55 -0.11 -0.55 8.40 8.44 3n2tA1 ALA 198 HA 0.13 -0.05 0.29 -0.75 4.34 3.95 3n2tA1 ALA 198 HB3 0.03 0.07 0.02 -0.04 1.41 1.49 3n2tA1 GLU 199 H -0.01 0.53 -0.09 -0.55 8.60 8.48 3n2tA1 GLU 199 HA -0.05 0.05 0.50 -0.75 4.29 4.04 3n2tA1 GLU 199 HB2 -0.06 0.05 0.17 -0.04 2.09 2.21 3n2tA1 GLU 199 HB3 -0.06 -0.05 0.06 -0.04 1.99 1.89 3n2tA1 GLU 199 HG2 -0.04 0.05 0.09 -0.04 2.34 2.40 3n2tA1 GLU 199 HG3 -0.04 -0.06 -0.03 -0.04 2.34 2.16 3n2tA1 LYS 200 H -0.15 0.62 -0.08 -0.55 8.42 8.26 3n2tA1 LYS 200 HA -0.21 0.00 0.34 -0.75 4.32 3.70 3n2tA1 LYS 200 HB2 -0.23 -0.05 0.10 -0.04 1.87 1.65 3n2tA1 LYS 200 HB3 -0.52 0.06 0.13 -0.04 1.79 1.42 3n2tA1 LYS 200 HG2 -0.94 0.01 -0.14 -0.04 1.46 0.35 3n2tA1 LYS 200 HG3 -0.32 -0.03 0.10 -0.04 1.46 1.17 3n2tA1 LYS 200 HD2 -0.19 -0.05 -0.00 -0.04 1.69 1.41 3n2tA1 LYS 200 HD3 -0.18 -0.02 -0.00 -0.04 1.68 1.44 3n2tA1 LYS 200 HE2 -0.24 0.03 -0.03 -0.04 2.99 2.70 3n2tA1 LYS 200 HE3 -0.35 0.01 -0.05 -0.04 2.99 2.56 3n2tA1 HIS 201 H -0.18 0.44 -0.26 -0.55 8.41 7.86 3n2tA1 HIS 201 HA -0.11 0.16 0.88 -0.75 4.63 4.80 3n2tA1 HIS 201 HB2 -0.21 0.03 0.00 -0.04 3.26 3.05 3n2tA1 HIS 201 HB3 -0.10 -0.03 0.12 -0.04 3.20 3.15 3n2tA1 HIS 201 HD2 -1.85 0.03 0.00 -0.04 6.97 5.11 3n2tA1 HIS 201 HE1 -0.13 -0.05 -0.06 -0.04 7.75 7.48 3n2tA1 ASN 202 H -0.05 0.32 -0.26 -0.55 8.53 7.99 3n2tA1 ASN 202 HA -0.03 0.04 0.35 -0.75 4.76 4.38 3n2tA1 ASN 202 HB2 -0.00 0.12 -0.18 -0.04 2.88 2.78 3n2tA1 ASN 202 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.84 3n2tA1 ASN 202 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.86 3n2tA1 ASN 202 HD22 -0.02 0.00 -0.20 -0.04 7.74 7.49 3n2tA1 ALA 203 H 0.02 0.28 -0.01 -0.55 8.40 8.14 3n2tA1 ALA 203 HA -0.00 0.31 0.88 -0.75 4.34 4.78 3n2tA1 ALA 203 HB3 0.04 -0.06 -0.22 -0.04 1.41 1.13 3n2tA1 VAL 204 H -0.02 0.67 0.42 -0.55 8.24 8.75 3n2tA1 VAL 204 HA -0.03 0.23 0.86 -0.75 4.13 4.44 3n2tA1 VAL 204 HB -0.03 -0.06 0.12 -0.04 2.12 2.11 3n2tA1 VAL 204 HG13 -0.03 -0.00 -0.26 -0.04 0.97 0.64 3n2tA1 VAL 204 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.87 3n2tA1 VAL 205 H -0.03 0.72 0.28 -0.55 8.24 8.65 3n2tA1 VAL 205 HA -0.03 0.17 0.88 -0.75 4.13 4.40 3n2tA1 VAL 205 HB -0.04 0.05 -0.03 -0.04 2.12 2.05 3n2tA1 VAL 205 HG13 -0.04 -0.04 -0.26 -0.04 0.97 0.59 3n2tA1 VAL 205 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.74 3n2tA1 LEU 206 H -0.02 0.73 0.31 -0.55 8.37 8.85 3n2tA1 LEU 206 HA 0.02 0.26 0.91 -0.75 4.35 4.78 3n2tA1 LEU 206 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 3n2tA1 LEU 206 HB3 0.05 -0.10 -0.03 -0.04 1.64 1.52 3n2tA1 LEU 206 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 3n2tA1 LEU 206 HD13 -0.02 0.02 -0.32 -0.04 0.93 0.57 3n2tA1 LEU 206 HD23 -0.00 -0.03 -0.19 -0.04 0.89 0.62 3n2tA1 ALA 207 H 0.02 0.64 0.13 -0.55 8.40 8.64 3n2tA1 ALA 207 HA -0.03 0.28 0.46 -0.75 4.34 4.29 3n2tA1 ALA 207 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 3n2tA1 TYR 208 H -0.18 0.56 0.30 -0.55 8.29 8.42 3n2tA1 TYR 208 HA 0.09 0.15 1.11 -0.75 4.56 5.16 3n2tA1 TYR 208 HB2 -0.05 -0.13 0.05 -0.04 3.06 2.89 3n2tA1 TYR 208 HB3 0.06 0.10 -0.09 -0.04 2.98 3.02 3n2tA1 TYR 208 HD2 -0.11 0.03 -0.28 -0.04 7.15 6.75 3n2tA1 TYR 208 HE2 -0.10 0.09 -0.12 -0.04 6.85 6.68 3n2tA1 GLY 209 H 0.15 0.16 0.18 -0.55 8.43 8.37 3n2tA1 GLY 209 HA2 -0.02 -0.08 0.32 -0.51 4.01 3.73 3n2tA1 GLY 209 HA3 -0.02 0.14 0.46 -0.51 4.01 4.08 3n2tA1 ALA 210 H 0.05 0.17 -0.01 -0.55 8.40 8.06 3n2tA1 ALA 210 HA 0.02 0.35 0.46 -0.75 4.34 4.42 3n2tA1 ALA 210 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3n2tA1 LEU 211 H -0.02 -0.03 -0.50 -0.55 8.37 7.27 3n2tA1 LEU 211 HA -0.03 0.32 0.71 -0.75 4.35 4.60 3n2tA1 LEU 211 HB2 -0.06 -0.06 -0.04 -0.04 1.64 1.43 3n2tA1 LEU 211 HB3 -0.03 -0.12 -0.02 -0.04 1.64 1.43 3n2tA1 LEU 211 HG -0.19 -0.01 -0.19 -0.04 1.64 1.21 3n2tA1 LEU 211 HD13 -0.36 0.01 -0.06 -0.04 0.93 0.47 3n2tA1 LEU 211 HD23 -0.09 0.08 -0.19 -0.04 0.89 0.64 3n2tA1 CYS 212 H 0.00 0.68 -0.26 -0.55 8.50 8.37 3n2tA1 CYS 212 HA 0.04 0.13 0.28 -0.75 4.58 4.27 3n2tA1 CYS 212 HB2 0.09 0.01 -0.13 -0.04 2.97 2.89 3n2tA1 CYS 212 HB3 0.17 -0.01 -0.11 -0.04 2.97 2.97 3n2tA1 ARG 213 H 0.01 0.04 -0.25 -0.55 8.46 7.71 3n2tA1 ARG 213 HA -0.04 0.00 0.21 -0.75 4.34 3.76 3n2tA1 ARG 213 HB2 0.15 0.18 -0.26 -0.04 1.90 1.93 3n2tA1 ARG 213 HB3 -0.20 0.00 0.11 -0.04 1.80 1.67 3n2tA1 ARG 213 HG2 -0.11 0.00 -0.04 -0.04 1.67 1.49 3n2tA1 ARG 213 HG3 -0.01 -0.09 -0.19 -0.04 1.67 1.35 3n2tA1 ARG 213 HD2 -0.16 -0.01 -0.08 -0.04 3.22 2.92 3n2tA1 ARG 213 HD3 -0.06 0.03 -0.08 -0.04 3.22 3.07 3n2tA1 GLY 214 H 0.07 0.28 -0.47 -0.55 8.43 7.76 3n2tA1 GLY 214 HA2 0.07 -0.04 0.26 -0.51 4.01 3.79 3n2tA1 GLY 214 HA3 0.12 0.22 0.61 -0.51 4.01 4.45 3n2tA1 LEU 215 H 0.32 0.46 -0.34 -0.55 8.37 8.26 3n2tA1 LEU 215 HA 0.30 0.02 0.33 -0.75 4.35 4.25 3n2tA1 LEU 215 HB2 0.10 0.08 0.06 -0.04 1.64 1.84 3n2tA1 LEU 215 HB3 0.17 0.00 0.01 -0.04 1.64 1.77 3n2tA1 LEU 215 HG 0.07 -0.00 -0.14 -0.04 1.64 1.52 3n2tA1 LEU 215 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 3n2tA1 LEU 215 HD23 -0.77 0.00 -0.08 -0.04 0.89 -0.00 3n2tA1 LEU 216 H 0.13 0.41 -0.37 -0.55 8.37 7.99 3n2tA1 LEU 216 HA 0.14 0.21 0.62 -0.75 4.35 4.57 3n2tA1 LEU 216 HB2 0.01 -0.08 -0.03 -0.04 1.64 1.51 3n2tA1 LEU 216 HB3 -0.03 0.05 0.11 -0.04 1.64 1.73 3n2tA1 LEU 216 HG 0.15 -0.03 -0.25 -0.04 1.64 1.46 3n2tA1 LEU 216 HD13 -0.23 -0.04 -0.07 -0.04 0.93 0.55 3n2tA1 LEU 216 HD23 -0.33 0.02 -0.06 -0.04 0.89 0.48 3n2tA1 THR 217 H 0.09 0.56 -0.34 -0.55 8.28 8.05 3n2tA1 THR 217 HA 0.02 0.09 0.56 -0.75 4.39 4.30 3n2tA1 THR 217 HB 0.04 0.01 0.06 -0.04 4.32 4.39 3n2tA1 THR 217 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 3n2tA1 GLY 218 H 0.10 0.23 -0.20 -0.55 8.43 8.01 3n2tA1 GLY 218 HA2 0.07 0.11 0.27 -0.51 4.01 3.94 3n2tA1 GLY 218 HA3 0.06 0.08 0.61 -0.51 4.01 4.25 3n2tA1 LYS 219 H 0.08 -0.00 -0.16 -0.55 8.42 7.79 3n2tA1 LYS 219 HA 0.05 0.26 0.81 -0.75 4.32 4.68 3n2tA1 LYS 219 HB2 0.07 -0.05 -0.03 -0.04 1.87 1.82 3n2tA1 LYS 219 HB3 0.06 -0.00 0.05 -0.04 1.79 1.86 3n2tA1 LYS 219 HG2 0.05 0.03 -0.05 -0.04 1.46 1.45 3n2tA1 LYS 219 HG3 0.05 0.06 -0.33 -0.04 1.46 1.20 3n2tA1 LYS 219 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 3n2tA1 LYS 219 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.60 3n2tA1 LYS 219 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 3n2tA1 LYS 219 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.95 3n2tA1 MET 220 H 0.11 -0.01 -0.04 -0.55 8.47 7.98 3n2tA1 MET 220 HA 0.12 0.14 0.78 -0.75 4.52 4.80 3n2tA1 MET 220 HB2 0.23 0.03 0.01 -0.04 2.15 2.38 3n2tA1 MET 220 HB3 0.40 0.07 0.04 -0.04 2.03 2.50 3n2tA1 MET 220 HG2 0.22 0.02 -0.09 -0.04 2.63 2.74 3n2tA1 MET 220 HG3 0.22 -0.04 -0.13 -0.04 2.56 2.58 3n2tA1 MET 220 HE3 0.33 0.01 -0.06 -0.04 2.10 2.33 3n2tA1 ASN 221 H 0.12 0.16 0.18 -0.55 8.53 8.44 3n2tA1 ASN 221 HA -0.05 0.23 0.53 -0.75 4.76 4.71 3n2tA1 ASN 221 HB2 -0.01 -0.12 0.17 -0.04 2.88 2.88 3n2tA1 ASN 221 HB3 0.00 0.20 -0.10 -0.04 2.79 2.85 3n2tA1 ASN 221 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 3n2tA1 ASN 221 HD22 0.02 0.10 -0.16 -0.04 7.74 7.66 3n2tA1 ARG 222 H -0.04 0.21 0.12 -0.55 8.46 8.20 3n2tA1 ARG 222 HA -0.04 0.10 0.29 -0.75 4.34 3.93 3n2tA1 ARG 222 HB2 -0.05 0.02 0.11 -0.04 1.90 1.94 3n2tA1 ARG 222 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 3n2tA1 ARG 222 HG2 0.03 0.04 -0.00 -0.04 1.67 1.70 3n2tA1 ARG 222 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 3n2tA1 ARG 222 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3n2tA1 ARG 222 HD3 -0.01 0.01 0.00 -0.04 3.22 3.17 3n2tA1 ASP 223 H 0.04 -0.04 -0.54 -0.55 8.40 7.31 3n2tA1 ASP 223 HA 0.04 0.19 0.55 -0.75 4.63 4.65 3n2tA1 ASP 223 HB2 0.01 -0.02 -0.05 -0.04 2.71 2.60 3n2tA1 ASP 223 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 3n2tA1 THR 224 H 0.16 0.47 -0.23 -0.55 8.28 8.13 3n2tA1 THR 224 HA -0.10 0.01 0.47 -0.75 4.39 4.02 3n2tA1 THR 224 HB 0.30 0.10 0.13 -0.04 4.32 4.81 3n2tA1 THR 224 HG23 -0.32 0.00 -0.07 -0.04 1.22 0.79 3n2tA1 THR 225 H -0.33 0.18 0.28 -0.55 8.28 7.86 3n2tA1 THR 225 HA -0.37 0.23 0.74 -0.75 4.39 4.23 3n2tA1 THR 225 HB -0.08 -0.03 0.10 -0.04 4.32 4.27 3n2tA1 THR 225 HG23 -0.04 0.04 -0.24 -0.04 1.22 0.94 3n2tA1 PHE 226 H 0.00 0.27 0.16 -0.55 8.34 8.22 3n2tA1 PHE 226 HA -0.05 0.19 0.97 -0.75 4.62 4.97 3n2tA1 PHE 226 HB2 -0.11 0.05 -0.11 -0.04 3.15 2.94 3n2tA1 PHE 226 HB3 -0.11 -0.06 0.02 -0.04 3.06 2.86 3n2tA1 PHE 226 HD2 -0.14 0.04 -0.10 -0.04 7.28 7.04 3n2tA1 PHE 226 HE2 -0.20 0.06 -0.08 -0.04 7.38 7.12 3n2tA1 PHE 226 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.13 3n2tA1 PRO 227 HA 0.03 0.13 0.48 -0.51 4.44 4.57 3n2tA1 PRO 227 HB2 0.04 -0.16 0.04 -0.04 2.28 2.16 3n2tA1 PRO 227 HB3 0.03 0.08 0.14 -0.04 2.02 2.23 3n2tA1 PRO 227 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 3n2tA1 PRO 227 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 3n2tA1 PRO 227 HD2 0.13 0.02 0.22 -0.04 3.68 4.01 3n2tA1 PRO 227 HD3 0.10 0.24 0.29 -0.04 3.65 4.23 3n2tA1 LYS 228 H 0.02 0.15 0.18 -0.55 8.42 8.23 3n2tA1 LYS 228 HA 0.02 0.14 0.38 -0.75 4.32 4.11 3n2tA1 LYS 228 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 3n2tA1 LYS 228 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 3n2tA1 LYS 228 HG2 0.01 0.07 0.08 -0.04 1.46 1.57 3n2tA1 LYS 228 HG3 0.02 -0.04 0.13 -0.04 1.46 1.53 3n2tA1 LYS 228 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 3n2tA1 LYS 228 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 3n2tA1 LYS 228 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 3n2tA1 LYS 228 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3n2tA1 ASP 229 H 0.03 -0.03 -0.36 -0.55 8.40 7.48 3n2tA1 ASP 229 HA 0.02 0.11 0.39 -0.75 4.63 4.40 3n2tA1 ASP 229 HB2 0.04 -0.06 0.01 -0.04 2.71 2.66 3n2tA1 ASP 229 HB3 0.05 0.01 -0.06 -0.04 2.70 2.65 3n2tA1 ASP 230 H 0.02 0.37 -0.30 -0.55 8.40 7.94 3n2tA1 ASP 230 HA -0.05 0.00 0.40 -0.75 4.63 4.23 3n2tA1 ASP 230 HB2 0.04 -0.03 0.11 -0.04 2.71 2.80 3n2tA1 ASP 230 HB3 0.02 0.10 0.07 -0.04 2.70 2.85 3n2tA1 LEU 231 H -0.12 0.15 0.20 -0.55 8.37 8.05 3n2tA1 LEU 231 HA -0.10 0.14 0.34 -0.75 4.35 3.98 3n2tA1 LEU 231 HB2 -0.11 0.05 0.15 -0.04 1.64 1.68 3n2tA1 LEU 231 HB3 -0.19 -0.06 0.06 -0.04 1.64 1.41 3n2tA1 LEU 231 HG -0.12 0.00 -0.11 -0.04 1.64 1.37 3n2tA1 LEU 231 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 3n2tA1 LEU 231 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.69 3n2tA1 ARG 232 H -0.39 0.02 -0.45 -0.55 8.46 7.09 3n2tA1 ARG 232 HA -0.45 0.05 0.30 -0.75 4.34 3.49 3n2tA1 ARG 232 HB2 -1.42 -0.02 -0.03 -0.04 1.90 0.38 3n2tA1 ARG 232 HB3 -1.82 0.08 0.01 -0.04 1.80 0.03 3n2tA1 ARG 232 HG2 -1.46 0.01 -0.02 -0.04 1.67 0.16 3n2tA1 ARG 232 HG3 -0.71 -0.11 -0.03 -0.04 1.67 0.78 3n2tA1 ARG 232 HD2 -1.81 0.04 -0.01 -0.04 3.22 1.40 3n2tA1 ARG 232 HD3 -0.80 0.13 0.07 -0.04 3.22 2.58 3n2tA1 SER 233 H -0.17 0.58 -0.38 -0.55 8.46 7.94 3n2tA1 SER 233 HA 0.01 0.04 0.39 -0.75 4.49 4.17 3n2tA1 SER 233 HB2 -0.03 0.19 0.00 -0.04 3.95 4.07 3n2tA1 SER 233 HB3 0.00 -0.07 -0.06 -0.04 3.93 3.76 3n2tA1 ASN 234 H -0.08 0.34 -0.33 -0.55 8.53 7.91 3n2tA1 ASN 234 HA -0.01 0.20 0.80 -0.75 4.76 5.00 3n2tA1 ASN 234 HB2 -0.03 0.03 0.07 -0.04 2.88 2.91 3n2tA1 ASN 234 HB3 -0.02 -0.04 0.16 -0.04 2.79 2.86 3n2tA1 ASN 234 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 3n2tA1 ASN 234 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 3n2tA1 ASP 235 H -0.05 0.48 -0.45 -0.55 8.40 7.84 3n2tA1 ASP 235 HA 0.01 0.21 0.89 -0.75 4.63 4.99 3n2tA1 ASP 235 HB2 -0.05 0.05 -0.04 -0.04 2.71 2.63 3n2tA1 ASP 235 HB3 0.08 0.06 0.15 -0.04 2.70 2.95 3n2tA1 PRO 236 HA 0.04 0.11 0.26 -0.51 4.44 4.34 3n2tA1 PRO 236 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 3n2tA1 PRO 236 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 3n2tA1 PRO 236 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 3n2tA1 PRO 236 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 3n2tA1 PRO 236 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 3n2tA1 PRO 236 HD3 0.01 0.39 0.23 -0.04 3.65 4.25 3n2tA1 LYS 237 H -0.03 0.08 -0.32 -0.55 8.42 7.60 3n2tA1 LYS 237 HA 0.03 0.09 0.35 -0.75 4.32 4.02 3n2tA1 LYS 237 HB2 -0.48 -0.03 -0.03 -0.04 1.87 1.30 3n2tA1 LYS 237 HB3 -1.05 0.01 -0.03 -0.04 1.79 0.68 3n2tA1 LYS 237 HG2 -0.32 0.06 -0.01 -0.04 1.46 1.15 3n2tA1 LYS 237 HG3 -0.18 -0.03 -0.01 -0.04 1.46 1.20 3n2tA1 LYS 237 HD2 -0.37 -0.05 -0.06 -0.04 1.69 1.17 3n2tA1 LYS 237 HD3 -1.23 -0.00 -0.04 -0.04 1.68 0.37 3n2tA1 LYS 237 HE2 -0.11 0.03 -0.08 -0.04 2.99 2.80 3n2tA1 LYS 237 HE3 -0.07 0.07 0.00 -0.04 2.99 2.95 3n2tA1 PHE 238 H 0.09 0.44 -0.33 -0.55 8.34 7.99 3n2tA1 PHE 238 HA -0.47 0.11 0.72 -0.75 4.62 4.23 3n2tA1 PHE 238 HB2 -0.28 0.25 0.12 -0.04 3.15 3.20 3n2tA1 PHE 238 HB3 -0.24 -0.03 0.13 -0.04 3.06 2.87 3n2tA1 PHE 238 HD2 -0.17 0.02 -0.05 -0.04 7.28 7.04 3n2tA1 PHE 238 HE2 -0.05 -0.06 -0.09 -0.04 7.38 7.14 3n2tA1 PHE 238 HZ -0.09 0.15 -0.03 -0.04 7.32 7.30 3n2tA1 GLN 239 H 0.07 0.38 -0.46 -0.55 8.47 7.91 3n2tA1 GLN 239 HA 0.05 0.17 0.93 -0.75 4.36 4.76 3n2tA1 GLN 239 HB2 0.05 0.01 0.00 -0.04 2.15 2.17 3n2tA1 GLN 239 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 3n2tA1 GLN 239 HG2 0.04 0.04 -0.06 -0.04 2.40 2.37 3n2tA1 GLN 239 HG3 0.05 0.13 -0.44 -0.04 2.39 2.09 3n2tA1 GLN 239 HE21 0.01 -0.12 -0.04 -0.04 6.97 6.78 3n2tA1 GLN 239 HE22 0.01 0.63 0.04 -0.04 7.69 8.33 3n2tA1 LYS 240 H 0.08 0.17 0.15 -0.55 8.42 8.27 3n2tA1 LYS 240 HA 0.10 -0.05 0.56 -0.75 4.32 4.17 3n2tA1 LYS 240 HB2 0.04 0.05 0.05 -0.04 1.87 1.97 3n2tA1 LYS 240 HB3 0.07 0.03 0.14 -0.04 1.79 1.99 3n2tA1 LYS 240 HG2 0.06 0.00 0.18 -0.04 1.46 1.66 3n2tA1 LYS 240 HG3 0.04 0.02 0.11 -0.04 1.46 1.59 3n2tA1 LYS 240 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 3n2tA1 LYS 240 HD3 0.03 0.01 0.05 -0.04 1.68 1.74 3n2tA1 LYS 240 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 3n2tA1 LYS 240 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 3n2tA1 PRO 241 HA 0.05 -0.01 0.42 -0.51 4.44 4.39 3n2tA1 PRO 241 HB2 0.00 0.07 0.06 -0.04 2.28 2.37 3n2tA1 PRO 241 HB3 0.01 0.02 0.14 -0.04 2.02 2.14 3n2tA1 PRO 241 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 3n2tA1 PRO 241 HG3 0.01 0.02 0.01 -0.04 2.03 2.04 3n2tA1 PRO 241 HD2 0.02 0.08 0.28 -0.04 3.68 4.02 3n2tA1 PRO 241 HD3 0.02 0.20 0.33 -0.04 3.65 4.17 3n2tA1 ASN 242 H 0.06 0.34 -0.04 -0.55 8.53 8.35 3n2tA1 ASN 242 HA -0.04 0.06 0.49 -0.75 4.76 4.52 3n2tA1 ASN 242 HB2 0.14 0.32 0.16 -0.04 2.88 3.46 3n2tA1 ASN 242 HB3 0.13 -0.07 0.05 -0.04 2.79 2.86 3n2tA1 ASN 242 HD21 0.04 -0.06 0.00 -0.04 7.03 6.97 3n2tA1 ASN 242 HD22 0.06 0.29 0.02 -0.04 7.74 8.08 3n2tA1 PHE 243 H 0.23 0.64 -0.09 -0.55 8.34 8.57 3n2tA1 PHE 243 HA 0.04 0.27 0.37 -0.75 4.62 4.55 3n2tA1 PHE 243 HB2 0.06 0.00 -0.32 -0.04 3.15 2.85 3n2tA1 PHE 243 HB3 0.04 -0.08 -0.22 -0.04 3.06 2.77 3n2tA1 PHE 243 HD2 -0.04 0.12 0.01 -0.04 7.28 7.33 3n2tA1 PHE 243 HE2 0.05 0.03 -0.03 -0.04 7.38 7.39 3n2tA1 PHE 243 HZ 0.19 -0.12 -0.05 -0.04 7.32 7.29 3n2tA1 GLU 244 H 0.03 0.18 -0.41 -0.55 8.60 7.85 3n2tA1 GLU 244 HA -0.23 0.01 0.43 -0.75 4.29 3.75 3n2tA1 GLU 244 HB2 -0.05 0.14 0.05 -0.04 2.09 2.20 3n2tA1 GLU 244 HB3 -0.08 -0.02 0.04 -0.04 1.99 1.90 3n2tA1 GLU 244 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 3n2tA1 GLU 244 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.20 3n2tA1 LYS 245 H -0.11 0.35 -0.05 -0.55 8.42 8.05 3n2tA1 LYS 245 HA -0.11 0.03 0.53 -0.75 4.32 4.01 3n2tA1 LYS 245 HB2 -0.42 0.08 0.20 -0.04 1.87 1.69 3n2tA1 LYS 245 HB3 -0.28 0.19 0.02 -0.04 1.79 1.67 3n2tA1 LYS 245 HG2 -0.10 -0.00 0.15 -0.04 1.46 1.47 3n2tA1 LYS 245 HG3 -0.10 -0.01 0.18 -0.04 1.46 1.49 3n2tA1 LYS 245 HD2 -0.20 -0.08 0.11 -0.04 1.69 1.49 3n2tA1 LYS 245 HD3 -0.15 0.20 0.15 -0.04 1.68 1.84 3n2tA1 LYS 245 HE2 -0.06 -0.02 0.04 -0.04 2.99 2.91 3n2tA1 LYS 245 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.78 3n2tA1 TYR 246 H -0.21 0.47 -0.15 -0.55 8.29 7.85 3n2tA1 TYR 246 HA -0.40 0.03 0.40 -0.75 4.56 3.84 3n2tA1 TYR 246 HB2 -0.30 0.17 0.12 -0.04 3.06 3.01 3n2tA1 TYR 246 HB3 -0.61 -0.09 -0.02 -0.04 2.98 2.22 3n2tA1 TYR 246 HD2 -1.13 0.06 -0.08 -0.04 7.15 5.96 3n2tA1 TYR 246 HE2 -0.22 -0.00 -0.01 -0.04 6.85 6.58 3n2tA1 LEU 247 H -0.26 0.64 -0.04 -0.55 8.37 8.16 3n2tA1 LEU 247 HA -0.14 0.00 0.42 -0.75 4.35 3.88 3n2tA1 LEU 247 HB2 -0.31 0.07 0.13 -0.04 1.64 1.49 3n2tA1 LEU 247 HB3 -0.23 -0.08 -0.02 -0.04 1.64 1.26 3n2tA1 LEU 247 HG -1.04 0.25 -0.00 -0.04 1.64 0.81 3n2tA1 LEU 247 HD13 -0.77 -0.03 -0.34 -0.04 0.93 -0.25 3n2tA1 LEU 247 HD23 -0.24 -0.01 -0.17 -0.04 0.89 0.43 3n2tA1 ALA 248 H -0.21 0.62 -0.31 -0.55 8.40 7.96 3n2tA1 ALA 248 HA -0.23 -0.05 0.41 -0.75 4.34 3.72 3n2tA1 ALA 248 HB3 -0.26 0.05 0.14 -0.04 1.41 1.29 3n2tA1 ALA 249 H -0.34 0.64 -0.05 -0.55 8.40 8.10 3n2tA1 ALA 249 HA -0.64 0.02 0.44 -0.75 4.34 3.40 3n2tA1 ALA 249 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 3n2tA1 MET 250 H -0.03 0.59 -0.29 -0.55 8.47 8.19 3n2tA1 MET 250 HA 0.24 -0.06 0.37 -0.75 4.52 4.32 3n2tA1 MET 250 HB2 0.17 0.11 0.12 -0.04 2.15 2.51 3n2tA1 MET 250 HB3 0.00 0.20 0.16 -0.04 2.03 2.35 3n2tA1 MET 250 HG2 0.10 -0.00 0.04 -0.04 2.63 2.73 3n2tA1 MET 250 HG3 0.08 -0.06 -0.09 -0.04 2.56 2.45 3n2tA1 MET 250 HE3 0.47 -0.01 -0.11 -0.04 2.10 2.41 3n2tA1 ASP 251 H -0.14 0.56 -0.11 -0.55 8.40 8.16 3n2tA1 ASP 251 HA -0.05 -0.01 0.51 -0.75 4.63 4.32 3n2tA1 ASP 251 HB2 -0.14 0.17 0.15 -0.04 2.71 2.85 3n2tA1 ASP 251 HB3 -0.08 -0.07 0.06 -0.04 2.70 2.58 3n2tA1 GLU 252 H -0.26 0.47 -0.18 -0.55 8.60 8.08 3n2tA1 GLU 252 HA -0.10 0.02 0.55 -0.75 4.29 4.01 3n2tA1 GLU 252 HB2 -0.37 0.15 0.17 -0.04 2.09 1.99 3n2tA1 GLU 252 HB3 -0.13 -0.06 0.02 -0.04 1.99 1.79 3n2tA1 GLU 252 HG2 -0.10 -0.07 -0.00 -0.04 2.34 2.13 3n2tA1 GLU 252 HG3 -0.26 0.16 0.04 -0.04 2.34 2.24 3n2tA1 PHE 253 H -0.32 0.68 0.04 -0.55 8.34 8.19 3n2tA1 PHE 253 HA -0.18 0.00 0.42 -0.75 4.62 4.11 3n2tA1 PHE 253 HB2 -0.07 0.13 0.16 -0.04 3.15 3.33 3n2tA1 PHE 253 HB3 -0.09 -0.06 -0.00 -0.04 3.06 2.86 3n2tA1 PHE 253 HD2 -0.07 -0.04 -0.08 -0.04 7.28 7.05 3n2tA1 PHE 253 HE2 -0.30 -0.01 -0.05 -0.04 7.38 6.98 3n2tA1 PHE 253 HZ -0.22 0.04 -0.07 -0.04 7.32 7.04 3n2tA1 GLU 254 H 0.02 0.59 -0.31 -0.55 8.60 8.36 3n2tA1 GLU 254 HA -0.03 -0.06 0.39 -0.75 4.29 3.83 3n2tA1 GLU 254 HB2 0.02 0.10 0.15 -0.04 2.09 2.31 3n2tA1 GLU 254 HB3 -0.02 0.16 0.17 -0.04 1.99 2.25 3n2tA1 GLU 254 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 3n2tA1 GLU 254 HG3 -0.00 -0.12 0.10 -0.04 2.34 2.28 3n2tA1 LYS 255 H -0.05 0.49 -0.08 -0.55 8.42 8.23 3n2tA1 LYS 255 HA -0.05 0.00 0.51 -0.75 4.32 4.03 3n2tA1 LYS 255 HB2 -0.05 0.10 0.17 -0.04 1.87 2.04 3n2tA1 LYS 255 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.70 3n2tA1 LYS 255 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 3n2tA1 LYS 255 HG3 -0.05 0.29 0.14 -0.04 1.46 1.80 3n2tA1 LYS 255 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3n2tA1 LYS 255 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 3n2tA1 LYS 255 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 3n2tA1 LYS 255 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3n2tA1 LEU 256 H -0.09 0.64 -0.15 -0.55 8.37 8.22 3n2tA1 LEU 256 HA -0.08 -0.02 0.45 -0.75 4.35 3.95 3n2tA1 LEU 256 HB2 -0.06 0.04 0.09 -0.04 1.64 1.67 3n2tA1 LEU 256 HB3 -0.31 0.15 0.17 -0.04 1.64 1.61 3n2tA1 LEU 256 HG -0.22 -0.01 -0.13 -0.04 1.64 1.24 3n2tA1 LEU 256 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 3n2tA1 LEU 256 HD23 0.14 0.00 -0.04 -0.04 0.89 0.95 3n2tA1 ALA 257 H -0.33 0.69 -0.08 -0.55 8.40 8.13 3n2tA1 ALA 257 HA -0.29 -0.04 0.38 -0.75 4.34 3.64 3n2tA1 ALA 257 HB3 -0.14 0.03 -0.12 -0.04 1.41 1.14 3n2tA1 GLU 258 H -0.09 0.60 -0.12 -0.55 8.60 8.44 3n2tA1 GLU 258 HA -0.05 -0.00 0.38 -0.75 4.29 3.86 3n2tA1 GLU 258 HB2 -0.05 0.15 0.18 -0.04 2.09 2.34 3n2tA1 GLU 258 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 3n2tA1 GLU 258 HG2 -0.03 -0.08 0.03 -0.04 2.34 2.23 3n2tA1 GLU 258 HG3 -0.04 0.41 0.11 -0.04 2.34 2.78 3n2tA1 LYS 259 H -0.06 0.45 -0.27 -0.55 8.42 7.98 3n2tA1 LYS 259 HA -0.03 -0.01 0.41 -0.75 4.32 3.94 3n2tA1 LYS 259 HB2 -0.02 0.17 0.11 -0.04 1.87 2.09 3n2tA1 LYS 259 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 3n2tA1 LYS 259 HG2 -0.02 -0.08 0.06 -0.04 1.46 1.38 3n2tA1 LYS 259 HG3 -0.04 0.29 0.14 -0.04 1.46 1.81 3n2tA1 LYS 259 HD2 -0.00 0.02 0.06 -0.04 1.69 1.72 3n2tA1 LYS 259 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 3n2tA1 LYS 259 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3n2tA1 LYS 259 HE3 -0.02 0.05 -0.19 -0.04 2.99 2.79 3n2tA1 ARG 260 H -0.08 0.43 -0.29 -0.55 8.46 7.98 3n2tA1 ARG 260 HA -0.09 0.11 0.78 -0.75 4.34 4.40 3n2tA1 ARG 260 HB2 -0.21 0.08 0.09 -0.04 1.90 1.82 3n2tA1 ARG 260 HB3 -0.37 -0.00 0.09 -0.04 1.80 1.48 3n2tA1 ARG 260 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.58 3n2tA1 ARG 260 HG3 0.03 0.02 -0.01 -0.04 1.67 1.67 3n2tA1 ARG 260 HD2 0.30 -0.11 -0.02 -0.04 3.22 3.35 3n2tA1 ARG 260 HD3 -0.46 0.02 -0.04 -0.04 3.22 2.70 3n2tA1 GLY 261 H -0.08 0.55 -0.28 -0.55 8.43 8.07 3n2tA1 GLY 261 HA2 -0.06 -0.00 0.32 -0.51 4.01 3.76 3n2tA1 GLY 261 HA3 -0.08 0.02 0.54 -0.51 4.01 3.99 3n2tA1 LYS 262 H -0.12 0.43 -0.17 -0.55 8.42 8.01 3n2tA1 LYS 262 HA -0.07 0.15 0.84 -0.75 4.32 4.48 3n2tA1 LYS 262 HB2 -0.09 -0.01 0.00 -0.04 1.87 1.73 3n2tA1 LYS 262 HB3 0.03 -0.06 -0.04 -0.04 1.79 1.68 3n2tA1 LYS 262 HG2 -0.51 0.09 -0.31 -0.04 1.46 0.68 3n2tA1 LYS 262 HG3 -1.23 -0.03 -0.10 -0.04 1.46 0.06 3n2tA1 LYS 262 HD2 -0.15 0.04 -0.03 -0.04 1.69 1.51 3n2tA1 LYS 262 HD3 -0.19 -0.04 -0.02 -0.04 1.68 1.40 3n2tA1 LYS 262 HE2 -0.48 0.01 -0.08 -0.04 2.99 2.40 3n2tA1 LYS 262 HE3 -1.66 -0.05 -0.08 -0.04 2.99 1.15 3n2tA1 SER 263 H 0.06 0.12 0.10 -0.55 8.46 8.19 3n2tA1 SER 263 HA 0.04 0.17 0.56 -0.75 4.49 4.51 3n2tA1 SER 263 HB2 0.08 -0.01 0.15 -0.04 3.95 4.13 3n2tA1 SER 263 HB3 0.07 0.13 0.12 -0.04 3.93 4.20 3n2tA1 VAL 264 H 0.06 0.21 0.15 -0.55 8.24 8.11 3n2tA1 VAL 264 HA 0.10 0.14 0.38 -0.75 4.13 4.00 3n2tA1 VAL 264 HB 0.04 0.03 0.07 -0.04 2.12 2.23 3n2tA1 VAL 264 HG13 0.07 0.03 -0.21 -0.04 0.97 0.82 3n2tA1 VAL 264 HG23 0.09 0.02 -0.11 -0.04 0.95 0.92 3n2tA1 MET 265 H 0.10 0.08 -0.15 -0.55 8.47 7.95 3n2tA1 MET 265 HA 0.04 0.25 0.43 -0.75 4.52 4.49 3n2tA1 MET 265 HB2 0.05 0.17 0.17 -0.04 2.15 2.50 3n2tA1 MET 265 HB3 0.12 -0.07 0.06 -0.04 2.03 2.10 3n2tA1 MET 265 HG2 -0.07 0.02 -0.23 -0.04 2.63 2.30 3n2tA1 MET 265 HG3 -0.11 -0.04 -0.01 -0.04 2.56 2.36 3n2tA1 MET 265 HE3 0.31 0.01 -0.06 -0.04 2.10 2.32 3n2tA1 ALA 266 H 0.19 0.05 -0.27 -0.55 8.40 7.82 3n2tA1 ALA 266 HA 0.30 0.07 0.38 -0.75 4.34 4.34 3n2tA1 ALA 266 HB3 0.28 0.06 -0.07 -0.04 1.41 1.63 3n2tA1 PHE 267 H 0.36 0.39 -0.34 -0.55 8.34 8.20 3n2tA1 PHE 267 HA 0.51 0.08 0.39 -0.75 4.62 4.84 3n2tA1 PHE 267 HB2 0.16 0.11 0.02 -0.04 3.15 3.40 3n2tA1 PHE 267 HB3 0.08 0.06 0.07 -0.04 3.06 3.24 3n2tA1 PHE 267 HD2 0.10 0.03 -0.14 -0.04 7.28 7.23 3n2tA1 PHE 267 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.38 3n2tA1 PHE 267 HZ 0.18 -0.03 -0.07 -0.04 7.32 7.35 3n2tA1 ALA 268 H 0.19 0.60 -0.18 -0.55 8.40 8.46 3n2tA1 ALA 268 HA -0.05 -0.02 0.39 -0.75 4.34 3.91 3n2tA1 ALA 268 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 3n2tA1 VAL 269 H 0.09 0.38 -0.30 -0.55 8.24 7.86 3n2tA1 VAL 269 HA 0.05 -0.00 0.52 -0.75 4.13 3.94 3n2tA1 VAL 269 HB 0.19 0.11 0.11 -0.04 2.12 2.48 3n2tA1 VAL 269 HG13 0.17 -0.00 -0.10 -0.04 0.97 1.00 3n2tA1 VAL 269 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 3n2tA1 ARG 270 H 0.01 0.60 -0.06 -0.55 8.46 8.46 3n2tA1 ARG 270 HA -0.29 0.08 0.46 -0.75 4.34 3.84 3n2tA1 ARG 270 HB2 -0.39 0.12 0.15 -0.04 1.90 1.74 3n2tA1 ARG 270 HB3 -0.36 0.00 0.16 -0.04 1.80 1.56 3n2tA1 ARG 270 HG2 -2.96 0.06 -0.11 -0.04 1.67 -1.39 3n2tA1 ARG 270 HG3 -1.17 -0.17 -0.14 -0.04 1.67 0.16 3n2tA1 ARG 270 HD2 -0.76 -0.18 0.16 -0.04 3.22 2.41 3n2tA1 ARG 270 HD3 -0.52 -0.11 0.21 -0.04 3.22 2.75 3n2tA1 TRP 271 H -0.07 0.60 -0.24 -0.55 7.97 7.71 3n2tA1 TRP 271 HA -0.33 -0.02 0.36 -0.75 4.62 3.88 3n2tA1 TRP 271 HB2 -0.39 0.01 0.07 -0.04 3.23 2.88 3n2tA1 TRP 271 HB3 -0.24 0.12 0.10 -0.04 3.23 3.18 3n2tA1 TRP 271 HD1 -0.15 -0.03 -0.04 -0.04 7.22 6.97 3n2tA1 TRP 271 HE1 -0.05 0.00 -0.04 -0.04 10.20 10.08 3n2tA1 TRP 271 HE3 -0.15 0.09 -0.24 -0.04 7.59 7.25 3n2tA1 TRP 271 HZ2 -0.04 0.01 -0.08 -0.04 7.44 7.29 3n2tA1 TRP 271 HZ3 -0.10 -0.10 -0.41 -0.04 7.13 6.49 3n2tA1 TRP 271 HH2 -0.05 -0.02 -0.18 -0.04 7.19 6.89 3n2tA1 VAL 272 H 0.13 0.35 -0.31 -0.55 8.24 7.86 3n2tA1 VAL 272 HA -0.26 -0.04 0.28 -0.75 4.13 3.35 3n2tA1 VAL 272 HB 0.03 0.20 0.19 -0.04 2.12 2.50 3n2tA1 VAL 272 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.67 3n2tA1 VAL 272 HG23 0.25 -0.00 -0.00 -0.04 0.95 1.16 3n2tA1 LEU 273 H -0.15 0.47 -0.10 -0.55 8.37 8.04 3n2tA1 LEU 273 HA -0.14 0.00 0.39 -0.75 4.35 3.85 3n2tA1 LEU 273 HB2 -0.21 0.06 0.20 -0.04 1.64 1.64 3n2tA1 LEU 273 HB3 -0.18 0.03 0.02 -0.04 1.64 1.46 3n2tA1 LEU 273 HG -0.07 0.16 0.10 -0.04 1.64 1.79 3n2tA1 LEU 273 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 3n2tA1 LEU 273 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 3n2tA1 ASP 274 H -0.37 0.38 -0.40 -0.55 8.40 7.47 3n2tA1 ASP 274 HA -0.24 0.15 0.54 -0.75 4.63 4.33 3n2tA1 ASP 274 HB2 -0.39 0.03 0.14 -0.04 2.71 2.45 3n2tA1 ASP 274 HB3 -0.27 -0.07 0.19 -0.04 2.70 2.51 3n2tA1 GLN 275 H -0.41 0.40 -0.53 -0.55 8.47 7.38 3n2tA1 GLN 275 HA -0.40 0.07 0.67 -0.75 4.36 3.95 3n2tA1 GLN 275 HB2 -0.41 0.13 0.01 -0.04 2.15 1.84 3n2tA1 GLN 275 HB3 -0.37 -0.12 0.07 -0.04 2.02 1.56 3n2tA1 GLN 275 HG2 -1.34 0.27 -0.00 -0.04 2.40 1.29 3n2tA1 GLN 275 HG3 -1.25 -0.15 -0.07 -0.04 2.39 0.88 3n2tA1 GLN 275 HE21 -0.27 -0.04 -0.03 -0.04 6.97 6.59 3n2tA1 GLN 275 HE22 -0.37 -0.06 -0.00 -0.04 7.69 7.23 3n2tA1 GLY 276 H -0.20 0.43 -0.11 -0.55 8.43 8.00 3n2tA1 GLY 276 HA2 -0.11 0.03 0.28 -0.51 4.01 3.70 3n2tA1 GLY 276 HA3 -0.11 0.04 0.38 -0.51 4.01 3.81 3n2tA1 PRO 277 HA -0.06 0.14 0.57 -0.51 4.44 4.58 3n2tA1 PRO 277 HB2 -0.04 0.02 0.24 -0.04 2.28 2.46 3n2tA1 PRO 277 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 3n2tA1 PRO 277 HG2 -0.04 0.08 0.09 -0.04 2.03 2.13 3n2tA1 PRO 277 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 3n2tA1 PRO 277 HD2 -0.06 0.04 0.03 -0.04 3.68 3.65 3n2tA1 PRO 277 HD3 -0.07 0.09 0.18 -0.04 3.65 3.81 3n2tA1 VAL 278 H -0.08 0.55 0.16 -0.55 8.24 8.31 3n2tA1 VAL 278 HA -0.05 0.18 0.63 -0.75 4.13 4.14 3n2tA1 VAL 278 HB -0.12 0.18 0.08 -0.04 2.12 2.22 3n2tA1 VAL 278 HG13 -0.06 -0.03 -0.39 -0.04 0.97 0.44 3n2tA1 VAL 278 HG23 -0.11 -0.07 -0.34 -0.04 0.95 0.39 3n2tA1 ILE 279 H -0.02 0.84 0.40 -0.55 8.25 8.92 3n2tA1 ILE 279 HA 0.01 0.31 0.80 -0.75 4.18 4.55 3n2tA1 ILE 279 HB 0.01 -0.09 0.06 -0.04 1.89 1.83 3n2tA1 ILE 279 HG12 0.01 0.08 -0.12 -0.04 1.49 1.42 3n2tA1 ILE 279 HG13 -0.01 -0.01 -0.34 -0.04 1.21 0.81 3n2tA1 ILE 279 HG23 0.05 -0.04 -0.44 -0.04 0.93 0.45 3n2tA1 ILE 279 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 3n2tA1 ALA 280 H 0.03 0.65 0.19 -0.55 8.40 8.73 3n2tA1 ALA 280 HA 0.06 0.14 0.94 -0.75 4.34 4.73 3n2tA1 ALA 280 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 3n2tA1 LEU 281 H 0.16 0.64 0.27 -0.55 8.37 8.89 3n2tA1 LEU 281 HA 0.16 0.19 0.60 -0.75 4.35 4.54 3n2tA1 LEU 281 HB2 0.37 -0.13 0.15 -0.04 1.64 1.99 3n2tA1 LEU 281 HB3 0.32 -0.12 -0.10 -0.04 1.64 1.69 3n2tA1 LEU 281 HG 0.19 0.17 -0.30 -0.04 1.64 1.65 3n2tA1 LEU 281 HD13 0.30 -0.04 -0.16 -0.04 0.93 0.99 3n2tA1 LEU 281 HD23 0.10 0.01 -0.28 -0.04 0.89 0.68 3n2tA1 TRP 282 H 0.22 0.78 0.36 -0.55 7.97 8.78 3n2tA1 TRP 282 HA 0.09 0.03 0.91 -0.75 4.62 4.89 3n2tA1 TRP 282 HB2 -0.00 0.05 -0.09 -0.04 3.23 3.15 3n2tA1 TRP 282 HB3 -0.03 0.07 0.12 -0.04 3.23 3.35 3n2tA1 TRP 282 HD1 -0.05 -0.09 -0.58 -0.04 7.22 6.46 3n2tA1 TRP 282 HE1 0.00 0.47 0.14 -0.04 10.20 10.77 3n2tA1 TRP 282 HE3 -0.03 0.05 -0.08 -0.04 7.59 7.49 3n2tA1 TRP 282 HZ2 0.02 -0.06 -0.11 -0.04 7.44 7.26 3n2tA1 TRP 282 HZ3 -0.02 0.04 -0.15 -0.04 7.13 6.97 3n2tA1 TRP 282 HH2 0.03 -0.05 -0.32 -0.04 7.19 6.81 3n2tA1 GLY 283 H -0.02 0.07 0.13 -0.55 8.43 8.06 3n2tA1 GLY 283 HA2 -0.55 0.22 0.62 -0.51 4.01 3.79 3n2tA1 GLY 283 HA3 -0.08 -0.09 0.26 -0.51 4.01 3.59 3n2tA1 ALA 284 H -0.25 0.28 0.12 -0.55 8.40 8.00 3n2tA1 ALA 284 HA 0.05 -0.01 0.46 -0.75 4.34 4.09 3n2tA1 ALA 284 HB3 0.15 0.10 -0.21 -0.04 1.41 1.40 3n2tA1 ARG 285 H 0.03 0.05 0.13 -0.55 8.46 8.11 3n2tA1 ARG 285 HA -0.04 0.29 0.84 -0.75 4.34 4.67 3n2tA1 ARG 285 HB2 0.01 -0.03 0.04 -0.04 1.90 1.88 3n2tA1 ARG 285 HB3 0.03 -0.06 0.08 -0.04 1.80 1.82 3n2tA1 ARG 285 HG2 0.03 -0.02 -0.19 -0.04 1.67 1.45 3n2tA1 ARG 285 HG3 0.02 0.15 0.14 -0.04 1.67 1.94 3n2tA1 ARG 285 HD2 0.09 -0.02 -0.00 -0.04 3.22 3.26 3n2tA1 ARG 285 HD3 0.07 -0.01 0.01 -0.04 3.22 3.26 3n2tA1 LYS 286 H 0.04 -0.00 0.14 -0.55 8.42 8.04 3n2tA1 LYS 286 HA 0.01 0.35 0.79 -0.75 4.32 4.71 3n2tA1 LYS 286 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 3n2tA1 LYS 286 HB3 0.03 0.09 -0.03 -0.04 1.79 1.84 3n2tA1 LYS 286 HG2 0.04 -0.08 0.04 -0.04 1.46 1.43 3n2tA1 LYS 286 HG3 0.05 -0.16 -0.01 -0.04 1.46 1.30 3n2tA1 LYS 286 HD2 0.04 0.03 -0.00 -0.04 1.69 1.72 3n2tA1 LYS 286 HD3 0.04 0.05 -0.02 -0.04 1.68 1.70 3n2tA1 LYS 286 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 3n2tA1 LYS 286 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 3n2tA1 PRO 287 HA 0.02 0.14 0.24 -0.51 4.44 4.33 3n2tA1 PRO 287 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 3n2tA1 PRO 287 HB3 0.02 0.16 0.00 -0.04 2.02 2.16 3n2tA1 PRO 287 HG2 0.01 0.05 0.00 -0.04 2.03 2.06 3n2tA1 PRO 287 HG3 0.00 0.06 -0.37 -0.04 2.03 1.69 3n2tA1 PRO 287 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 3n2tA1 PRO 287 HD3 0.01 0.25 0.21 -0.04 3.65 4.07 3n2tA1 GLY 288 H 0.04 0.08 -0.28 -0.55 8.43 7.73 3n2tA1 GLY 288 HA2 0.04 0.13 0.42 -0.51 4.01 4.09 3n2tA1 GLY 288 HA3 0.05 0.04 0.28 -0.51 4.01 3.88 3n2tA1 GLN 289 H 0.08 0.25 -0.21 -0.55 8.47 8.04 3n2tA1 GLN 289 HA 0.17 0.04 0.28 -0.75 4.36 4.09 3n2tA1 GLN 289 HB2 0.12 0.07 0.15 -0.04 2.15 2.45 3n2tA1 GLN 289 HB3 0.18 0.08 0.22 -0.04 2.02 2.46 3n2tA1 GLN 289 HG2 0.09 0.06 0.05 -0.04 2.40 2.56 3n2tA1 GLN 289 HG3 0.08 -0.05 0.05 -0.04 2.39 2.43 3n2tA1 GLN 289 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 3n2tA1 GLN 289 HE22 0.06 0.07 0.01 -0.04 7.69 7.79 3n2tA1 VAL 290 H 0.08 0.34 -0.94 -0.55 8.24 7.17 3n2tA1 VAL 290 HA -0.01 0.18 0.87 -0.75 4.13 4.42 3n2tA1 VAL 290 HB -0.03 0.17 -0.04 -0.04 2.12 2.18 3n2tA1 VAL 290 HG13 -0.21 -0.00 -0.06 -0.04 0.97 0.65 3n2tA1 VAL 290 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 3n2tA1 SER 291 H 0.06 0.55 0.12 -0.55 8.46 8.64 3n2tA1 SER 291 HA -0.03 0.12 0.33 -0.75 4.49 4.15 3n2tA1 SER 291 HB2 0.03 0.00 0.06 -0.04 3.95 3.99 3n2tA1 SER 291 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 3n2tA1 GLY 292 H 0.15 0.12 -0.24 -0.55 8.43 7.91 3n2tA1 GLY 292 HA2 0.10 0.06 0.33 -0.51 4.01 3.99 3n2tA1 GLY 292 HA3 0.32 0.01 0.21 -0.51 4.01 4.03 3n2tA1 VAL 293 H -0.54 0.43 -0.56 -0.55 8.24 7.02 3n2tA1 VAL 293 HA -1.11 -0.02 0.30 -0.75 4.13 2.54 3n2tA1 VAL 293 HB -0.47 0.18 0.11 -0.04 2.12 1.90 3n2tA1 VAL 293 HG13 -0.29 0.01 -0.14 -0.04 0.97 0.50 3n2tA1 VAL 293 HG23 -1.64 -0.03 0.01 -0.04 0.95 -0.75 3n2tA1 LYS 294 H -0.13 0.36 -0.21 -0.55 8.42 7.88 3n2tA1 LYS 294 HA 0.14 0.08 0.38 -0.75 4.32 4.17 3n2tA1 LYS 294 HB2 0.01 0.03 0.17 -0.04 1.87 2.03 3n2tA1 LYS 294 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 3n2tA1 LYS 294 HG2 0.07 0.02 -0.12 -0.04 1.46 1.39 3n2tA1 LYS 294 HG3 0.07 0.02 0.07 -0.04 1.46 1.58 3n2tA1 LYS 294 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.63 3n2tA1 LYS 294 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 3n2tA1 LYS 294 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 3n2tA1 LYS 294 HE3 0.01 0.07 0.08 -0.04 2.99 3.11 3n2tA1 ASP 295 H 0.02 0.32 -0.34 -0.55 8.40 7.85 3n2tA1 ASP 295 HA 0.11 0.11 0.32 -0.75 4.63 4.42 3n2tA1 ASP 295 HB2 0.15 0.10 0.11 -0.04 2.71 3.03 3n2tA1 ASP 295 HB3 0.13 -0.08 0.08 -0.04 2.70 2.79 3n2tA1 VAL 296 H -0.05 0.38 -0.30 -0.55 8.24 7.73 3n2tA1 VAL 296 HA 0.27 0.02 0.51 -0.75 4.13 4.18 3n2tA1 VAL 296 HB -0.53 0.17 0.10 -0.04 2.12 1.82 3n2tA1 VAL 296 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.59 3n2tA1 VAL 296 HG23 0.19 -0.02 0.03 -0.04 0.95 1.10 3n2tA1 PHE 297 H 0.00 0.26 -0.14 -0.55 8.34 7.91 3n2tA1 PHE 297 HA -0.01 0.10 0.56 -0.75 4.62 4.52 3n2tA1 PHE 297 HB2 0.04 0.11 0.11 -0.04 3.15 3.37 3n2tA1 PHE 297 HB3 0.02 -0.08 0.11 -0.04 3.06 3.07 3n2tA1 PHE 297 HD2 -0.04 0.02 0.06 -0.04 7.28 7.28 3n2tA1 PHE 297 HE2 -0.07 -0.03 0.01 -0.04 7.38 7.24 3n2tA1 PHE 297 HZ -0.06 -0.08 0.01 -0.04 7.32 7.15 3n2tA1 GLY 298 H 0.20 0.11 0.15 -0.55 8.43 8.35 3n2tA1 GLY 298 HA2 0.14 -0.04 0.31 -0.51 4.01 3.90 3n2tA1 GLY 298 HA3 0.22 0.10 0.33 -0.51 4.01 4.16 3n2tA1 TRP 299 H 0.08 0.35 -0.11 -0.55 7.97 7.73 3n2tA1 TRP 299 HA 0.02 0.05 0.45 -0.75 4.62 4.38 3n2tA1 TRP 299 HB2 0.03 -0.10 0.10 -0.04 3.23 3.21 3n2tA1 TRP 299 HB3 0.04 0.13 -0.18 -0.04 3.23 3.17 3n2tA1 TRP 299 HD1 0.04 0.23 -0.48 -0.04 7.22 6.98 3n2tA1 TRP 299 HE1 0.02 0.33 0.11 -0.04 10.20 10.61 3n2tA1 TRP 299 HE3 0.04 0.05 -0.23 -0.04 7.59 7.40 3n2tA1 TRP 299 HZ2 0.05 -0.04 -0.24 -0.04 7.44 7.17 3n2tA1 TRP 299 HZ3 0.05 -0.11 -0.17 -0.04 7.13 6.86 3n2tA1 TRP 299 HH2 -0.13 -0.09 -0.07 -0.04 7.19 6.87 3n2tA1 SER 300 H 0.24 0.26 0.15 -0.55 8.46 8.57 3n2tA1 SER 300 HA -0.66 0.15 0.63 -0.75 4.49 3.85 3n2tA1 SER 300 HB2 -0.18 0.05 0.05 -0.04 3.95 3.83 3n2tA1 SER 300 HB3 -0.19 0.14 -0.11 -0.04 3.93 3.73 3n2tA1 LEU 301 H -0.35 0.19 0.08 -0.55 8.37 7.74 3n2tA1 LEU 301 HA 0.19 -0.01 0.47 -0.75 4.35 4.26 3n2tA1 LEU 301 HB2 -0.15 0.07 0.09 -0.04 1.64 1.61 3n2tA1 LEU 301 HB3 0.03 0.02 -0.08 -0.04 1.64 1.58 3n2tA1 LEU 301 HG -0.02 -0.05 -0.03 -0.04 1.64 1.50 3n2tA1 LEU 301 HD13 -0.59 0.03 -0.14 -0.04 0.93 0.19 3n2tA1 LEU 301 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 3n2tA1 THR 302 H 0.17 0.07 0.23 -0.55 8.28 8.21 3n2tA1 THR 302 HA 0.06 0.24 0.68 -0.75 4.39 4.61 3n2tA1 THR 302 HB 0.07 -0.02 0.19 -0.04 4.32 4.52 3n2tA1 THR 302 HG23 0.12 0.07 0.11 -0.04 1.22 1.48 3n2tA1 ASP 303 H 0.04 0.23 0.17 -0.55 8.40 8.29 3n2tA1 ASP 303 HA 0.04 0.16 0.39 -0.75 4.63 4.47 3n2tA1 ASP 303 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 3n2tA1 ASP 303 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 3n2tA1 GLU 304 H 0.07 0.06 -0.23 -0.55 8.60 7.96 3n2tA1 GLU 304 HA 0.07 0.14 0.55 -0.75 4.29 4.29 3n2tA1 GLU 304 HB2 0.06 0.03 0.07 -0.04 2.09 2.21 3n2tA1 GLU 304 HB3 0.08 -0.00 0.05 -0.04 1.99 2.07 3n2tA1 GLU 304 HG2 0.08 -0.00 -0.16 -0.04 2.34 2.21 3n2tA1 GLU 304 HG3 0.06 0.01 0.05 -0.04 2.34 2.41 3n2tA1 GLU 305 H 0.14 0.07 -0.20 -0.55 8.60 8.06 3n2tA1 GLU 305 HA 0.21 0.07 0.48 -0.75 4.29 4.30 3n2tA1 GLU 305 HB2 0.22 0.02 0.18 -0.04 2.09 2.47 3n2tA1 GLU 305 HB3 0.42 0.05 -0.01 -0.04 1.99 2.41 3n2tA1 GLU 305 HG2 0.34 0.07 0.02 -0.04 2.34 2.73 3n2tA1 GLU 305 HG3 0.20 -0.07 0.03 -0.04 2.34 2.46 3n2tA1 LYS 306 H 0.13 0.46 -0.24 -0.55 8.42 8.23 3n2tA1 LYS 306 HA 0.26 0.05 0.40 -0.75 4.32 4.28 3n2tA1 LYS 306 HB2 0.08 0.05 0.10 -0.04 1.87 2.06 3n2tA1 LYS 306 HB3 0.11 0.00 -0.02 -0.04 1.79 1.85 3n2tA1 LYS 306 HG2 0.03 0.01 -0.04 -0.04 1.46 1.41 3n2tA1 LYS 306 HG3 0.05 0.06 -0.11 -0.04 1.46 1.41 3n2tA1 LYS 306 HD2 -0.01 -0.09 -0.13 -0.04 1.69 1.42 3n2tA1 LYS 306 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.57 3n2tA1 LYS 306 HE2 -0.19 0.06 -0.03 -0.04 2.99 2.78 3n2tA1 LYS 306 HE3 -0.10 0.04 -0.08 -0.04 2.99 2.81 3n2tA1 LYS 307 H 0.11 0.45 -0.20 -0.55 8.42 8.22 3n2tA1 LYS 307 HA 0.10 0.04 0.46 -0.75 4.32 4.16 3n2tA1 LYS 307 HB2 0.07 0.12 0.17 -0.04 1.87 2.19 3n2tA1 LYS 307 HB3 0.08 0.05 0.14 -0.04 1.79 2.01 3n2tA1 LYS 307 HG2 0.06 -0.03 -0.09 -0.04 1.46 1.36 3n2tA1 LYS 307 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 3n2tA1 LYS 307 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 3n2tA1 LYS 307 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 3n2tA1 LYS 307 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 3n2tA1 LYS 307 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 3n2tA1 ALA 308 H 0.12 0.63 -0.10 -0.55 8.40 8.51 3n2tA1 ALA 308 HA 0.09 -0.01 0.38 -0.75 4.34 4.04 3n2tA1 ALA 308 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 3n2tA1 VAL 309 H 0.21 0.57 -0.28 -0.55 8.24 8.20 3n2tA1 VAL 309 HA 0.36 -0.03 0.38 -0.75 4.13 4.09 3n2tA1 VAL 309 HB 0.24 0.20 0.18 -0.04 2.12 2.69 3n2tA1 VAL 309 HG13 -0.21 -0.02 -0.16 -0.04 0.97 0.54 3n2tA1 VAL 309 HG23 0.22 0.02 0.02 -0.04 0.95 1.17 3n2tA1 ASP 310 H 0.15 0.51 -0.09 -0.55 8.40 8.42 3n2tA1 ASP 310 HA 0.11 0.00 0.45 -0.75 4.63 4.44 3n2tA1 ASP 310 HB2 0.10 0.10 0.16 -0.04 2.71 3.03 3n2tA1 ASP 310 HB3 0.08 -0.06 0.04 -0.04 2.70 2.73 3n2tA1 ASP 311 H 0.09 0.63 -0.16 -0.55 8.40 8.41 3n2tA1 ASP 311 HA 0.04 -0.01 0.39 -0.75 4.63 4.29 3n2tA1 ASP 311 HB2 0.06 0.13 0.18 -0.04 2.71 3.03 3n2tA1 ASP 311 HB3 0.03 -0.06 -0.00 -0.04 2.70 2.63 3n2tA1 ILE 312 H 0.08 0.66 -0.11 -0.55 8.25 8.33 3n2tA1 ILE 312 HA 0.04 -0.00 0.41 -0.75 4.18 3.87 3n2tA1 ILE 312 HB 0.06 0.14 0.16 -0.04 1.89 2.21 3n2tA1 ILE 312 HG12 -0.04 -0.07 -0.00 -0.04 1.49 1.33 3n2tA1 ILE 312 HG13 0.05 0.27 0.06 -0.04 1.21 1.55 3n2tA1 ILE 312 HG23 -0.58 -0.02 -0.06 -0.04 0.93 0.22 3n2tA1 ILE 312 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.62 3n2tA1 LEU 313 H 0.11 0.55 -0.12 -0.55 8.37 8.36 3n2tA1 LEU 313 HA 0.12 -0.03 0.44 -0.75 4.35 4.13 3n2tA1 LEU 313 HB2 0.10 0.08 0.16 -0.04 1.64 1.94 3n2tA1 LEU 313 HB3 0.12 0.01 0.02 -0.04 1.64 1.75 3n2tA1 LEU 313 HG 0.23 0.13 0.07 -0.04 1.64 2.03 3n2tA1 LEU 313 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 3n2tA1 LEU 313 HD23 0.27 -0.04 -0.05 -0.04 0.89 1.04 3n2tA1 ALA 314 H 0.04 0.61 -0.11 -0.55 8.40 8.40 3n2tA1 ALA 314 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 3n2tA1 ALA 314 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 3n2tA1 ARG 315 H -0.02 0.40 -0.36 -0.55 8.46 7.93 3n2tA1 ARG 315 HA -0.14 0.03 0.44 -0.75 4.34 3.92 3n2tA1 ARG 315 HB2 -0.09 0.13 0.11 -0.04 1.90 2.01 3n2tA1 ARG 315 HB3 -0.24 0.04 0.05 -0.04 1.80 1.61 3n2tA1 ARG 315 HG2 -0.43 -0.02 0.05 -0.04 1.67 1.23 3n2tA1 ARG 315 HG3 -0.17 -0.04 0.06 -0.04 1.67 1.48 3n2tA1 ARG 315 HD2 -0.15 -0.02 -0.03 -0.04 3.22 2.98 3n2tA1 ARG 315 HD3 -0.12 -0.06 -0.01 -0.04 3.22 3.00 3n2tA1 HIS 316 H -0.00 0.24 -0.32 -0.55 8.41 7.78 3n2tA1 HIS 316 HA -0.10 0.17 1.07 -0.75 4.63 5.01 3n2tA1 HIS 316 HB2 -0.13 0.03 0.09 -0.04 3.26 3.22 3n2tA1 HIS 316 HB3 -0.16 -0.00 0.07 -0.04 3.20 3.07 3n2tA1 HIS 316 HD2 -0.14 0.21 0.03 -0.04 6.97 7.02 3n2tA1 HIS 316 HE1 -0.09 -0.05 -0.06 -0.04 7.75 7.51 3n2tA1 VAL 317 H 0.00 0.54 0.12 -0.55 8.24 8.35 3n2tA1 VAL 317 HA -0.17 0.19 0.92 -0.75 4.13 4.32 3n2tA1 VAL 317 HB -0.18 -0.03 0.10 -0.04 2.12 1.97 3n2tA1 VAL 317 HG13 -0.94 -0.02 -0.22 -0.04 0.97 -0.25 3n2tA1 VAL 317 HG23 0.11 -0.03 0.10 -0.04 0.95 1.09 3n2tA1 PRO 318 HA -0.00 -0.01 0.48 -0.51 4.44 4.40 3n2tA1 PRO 318 HB2 -0.03 0.00 -0.08 -0.04 2.28 2.13 3n2tA1 PRO 318 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 3n2tA1 PRO 318 HG2 -0.05 -0.04 -0.04 -0.04 2.03 1.85 3n2tA1 PRO 318 HG3 -0.05 0.44 -0.04 -0.04 2.03 2.33 3n2tA1 PRO 318 HD2 -0.07 0.03 0.01 -0.04 3.68 3.61 3n2tA1 PRO 318 HD3 -0.07 0.12 -0.83 -0.04 3.65 2.82 3n2tA1 ASN 319 H 0.01 0.05 0.13 -0.55 8.53 8.18 3n2tA1 ASN 319 HA 0.02 0.07 0.37 -0.75 4.76 4.47 3n2tA1 ASN 319 HB2 0.01 -0.04 0.08 -0.04 2.88 2.90 3n2tA1 ASN 319 HB3 0.02 0.05 0.04 -0.04 2.79 2.86 3n2tA1 ASN 319 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 3n2tA1 ASN 319 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 3n2tA1 PRO 320 HA -0.00 0.04 0.43 -0.51 4.44 4.39 3n2tA1 PRO 320 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.18 3n2tA1 PRO 320 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 3n2tA1 PRO 320 HG2 0.02 -0.03 0.06 -0.04 2.03 2.05 3n2tA1 PRO 320 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3n2tA1 PRO 320 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 3n2tA1 PRO 320 HD3 0.02 0.18 0.19 -0.04 3.65 4.01 3n2tA1 ILE 321 H -0.01 0.09 0.14 -0.55 8.25 7.93 3n2tA1 ILE 321 HA -0.02 0.08 0.66 -0.75 4.18 4.15 3n2tA1 ILE 321 HB -0.01 -0.05 0.11 -0.04 1.89 1.89 3n2tA1 ILE 321 HG12 -0.02 0.03 0.01 -0.04 1.49 1.47 3n2tA1 ILE 321 HG13 -0.02 0.01 0.05 -0.04 1.21 1.22 3n2tA1 ILE 321 HG23 -0.03 0.05 -0.11 -0.04 0.93 0.80 3n2tA1 ILE 321 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 3n2tA1 ASP 322 H -0.02 0.10 0.13 -0.55 8.40 8.07 3n2tA1 ASP 322 HA 0.00 0.05 0.39 -0.75 4.63 4.33 3n2tA1 ASP 322 HB2 -0.01 0.00 0.13 -0.04 2.71 2.80 3n2tA1 ASP 322 HB3 -0.01 0.13 0.01 -0.04 2.70 2.79 3n2tA1 PRO 323 HA 0.02 0.10 0.45 -0.51 4.44 4.50 3n2tA1 PRO 323 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 3n2tA1 PRO 323 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3n2tA1 PRO 323 HG2 0.02 -0.03 0.11 -0.04 2.03 2.08 3n2tA1 PRO 323 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 3n2tA1 PRO 323 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 3n2tA1 PRO 323 HD3 0.01 0.20 0.17 -0.04 3.65 3.99 3n2tA1 THR 324 H 0.02 0.03 -0.13 -0.55 8.28 7.66 3n2tA1 THR 324 HA 0.06 0.02 0.46 -0.75 4.39 4.18 3n2tA1 THR 324 HB 0.06 0.02 0.05 -0.04 4.32 4.41 3n2tA1 THR 324 HG23 0.03 -0.01 0.03 -0.04 1.22 1.22 3n2tA1 PHE 325 H 0.20 0.02 0.14 -0.55 8.34 8.15 3n2tA1 PHE 325 HA 0.00 0.12 0.32 -0.75 4.62 4.30 3n2tA1 PHE 325 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 3n2tA1 PHE 325 HB3 0.00 -0.04 0.07 -0.04 3.06 3.05 3n2tA1 PHE 325 HD2 0.00 0.00 -0.17 -0.04 7.28 7.08 3n2tA1 PHE 325 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.23 3n2tA1 PHE 325 HZ 0.00 -0.00 -0.08 -0.04 7.32 7.20 3n2tA1 MET 326 H -0.95 0.18 0.09 -0.55 8.47 7.25 3n2tA1 MET 326 HA -0.04 0.02 0.53 -0.75 4.52 4.28 3n2tA1 MET 326 HB2 -0.14 0.05 -0.07 -0.04 2.15 1.95 3n2tA1 MET 326 HB3 -0.12 0.03 0.00 -0.04 2.03 1.90 3n2tA1 MET 326 HG2 -0.02 -0.04 0.02 -0.04 2.63 2.55 3n2tA1 MET 326 HG3 0.01 0.16 0.22 -0.04 2.56 2.90 3n2tA1 MET 326 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.02 3n2tA1 ALA 327 H 0.08 0.13 -0.02 -0.55 8.40 8.05 3n2tA1 ALA 327 HA 0.16 0.05 0.09 -0.75 4.34 3.89 3n2tA1 ALA 327 HB3 0.09 0.02 0.06 -0.04 1.41 1.54