============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 25 0.840 4.837 6.869 36.930 -99.200 -91.000 HIS 26 0.900 1.890 12.736 42.540 -99.200 -91.000 PHE 44 1.000 -3.321 -0.664 46.363 -99.200 -91.000 PHE 45 1.000 3.008 3.305 48.951 -99.200 -91.000 TRP 53 1.040 21.211 -7.825 51.710 -99.200 -91.000 TRP6 53 1.020 21.726 -5.617 52.376 -99.200 -91.000 PHE 61 1.000 8.342 -6.309 53.091 -99.200 -91.000 PHE 64 1.000 4.088 -6.569 55.622 -99.200 -91.000 HIS 80 0.900 25.861 -7.012 36.052 -99.200 -91.000 TYR 95 0.840 4.176 -7.567 35.390 -99.200 -91.000 PHE 97 1.000 14.561 -10.340 36.267 -99.200 -91.000 PHE 102 1.000 17.507 -0.210 37.493 -99.200 -91.000 PHE 107 1.000 12.313 3.299 37.932 -99.200 -91.000 HIS 113 0.900 5.658 -2.480 29.492 -99.200 -91.000 PHE 115 1.000 1.676 2.948 38.474 -99.200 -91.000 TYR 118 0.840 -3.660 -0.724 40.353 -99.200 -91.000 PHE 130 1.000 -29.957 -24.472 34.084 -99.200 -91.000 HIS 134 0.900 -39.320 -32.501 35.632 -99.200 -91.000 HIS 172 0.900 -16.095 -19.446 28.783 -99.200 -91.000 TYR 174 0.840 -20.180 -25.258 36.367 -99.200 -91.000 PHE 181 1.000 -20.949 -17.727 26.103 -99.200 -91.000 PHE 199 1.000 -15.066 -17.559 8.265 -99.200 -91.000 HIS 201 0.900 -15.003 -5.711 8.185 -99.200 -91.000 PHE 206 1.000 -19.571 -6.960 4.764 -99.200 -91.000 PHE 226 1.000 -25.124 -20.199 22.551 -99.200 -91.000 PHE 250 1.000 -10.328 -16.910 11.276 -99.200 -91.000 PHE 282 1.000 -26.149 -27.872 10.276 -99.200 -91.000 TYR 287 0.840 -26.195 -33.853 13.945 -99.200 -91.000 TYR 288 0.840 -23.441 -37.597 12.461 -99.200 -91.000 PHE 293 1.000 -18.834 -34.802 25.432 -99.200 -91.000 TYR 296 0.840 -35.234 -32.240 24.582 -99.200 -91.000 TYR 313 0.840 -34.131 -15.783 38.800 -99.200 -91.000 PHE 314 1.000 -37.484 -15.011 35.035 -99.200 -91.000 PHE 318 1.000 -37.929 -8.820 35.589 -99.200 -91.000 TYR 322 0.840 -38.175 -3.253 36.238 -99.200 -91.000 PHE 327 1.000 -40.436 -7.605 46.895 -99.200 -91.000 TYR 336 0.840 -53.095 -17.119 33.774 -99.200 -91.000 TRP 341 1.040 -45.932 -21.460 30.657 -99.200 -91.000 TRP6 341 1.020 -46.315 -19.184 31.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dzdA1 LYS 2 HA 0.08 -0.04 0.23 -0.75 4.32 3.83 3dzdA1 LYS 2 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 3dzdA1 LYS 2 HB3 -0.21 -0.02 -0.02 -0.04 1.79 1.50 3dzdA1 LYS 2 HG2 -0.09 -0.01 0.05 -0.04 1.46 1.36 3dzdA1 LYS 2 HG3 -0.23 0.02 0.00 -0.04 1.46 1.21 3dzdA1 LYS 2 HD2 -0.82 -0.01 -0.02 -0.04 1.69 0.79 3dzdA1 LYS 2 HD3 -0.24 0.01 0.02 -0.04 1.68 1.43 3dzdA1 LYS 2 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.86 3dzdA1 LYS 2 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 3dzdA1 ARG 3 H 0.17 0.10 0.16 -0.55 8.46 8.34 3dzdA1 ARG 3 HA 0.27 0.31 0.80 -0.75 4.34 4.97 3dzdA1 ARG 3 HB2 0.06 0.02 0.19 -0.04 1.90 2.13 3dzdA1 ARG 3 HB3 0.37 -0.06 0.01 -0.04 1.80 2.07 3dzdA1 ARG 3 HG2 0.12 0.08 -0.01 -0.04 1.67 1.83 3dzdA1 ARG 3 HG3 0.02 -0.00 0.03 -0.04 1.67 1.68 3dzdA1 ARG 3 HD2 -0.29 0.10 -0.05 -0.04 3.22 2.94 3dzdA1 ARG 3 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 3dzdA1 VAL 4 H 0.26 0.39 0.14 -0.55 8.24 8.48 3dzdA1 VAL 4 HA 0.04 0.32 0.79 -0.75 4.13 4.52 3dzdA1 VAL 4 HB 0.10 -0.09 -0.04 -0.04 2.12 2.04 3dzdA1 VAL 4 HG13 -0.04 -0.02 -0.29 -0.04 0.97 0.59 3dzdA1 VAL 4 HG23 0.13 0.02 -0.35 -0.04 0.95 0.70 3dzdA1 LEU 5 H -0.29 0.55 0.25 -0.55 8.37 8.34 3dzdA1 LEU 5 HA -0.48 0.17 0.89 -0.75 4.35 4.17 3dzdA1 LEU 5 HB2 -2.48 0.06 -0.06 -0.04 1.64 -0.88 3dzdA1 LEU 5 HB3 -0.65 0.03 0.12 -0.04 1.64 1.09 3dzdA1 LEU 5 HG -0.30 -0.08 -0.47 -0.04 1.64 0.76 3dzdA1 LEU 5 HD13 -0.35 0.00 -0.30 -0.04 0.93 0.24 3dzdA1 LEU 5 HD23 -0.20 0.00 -0.15 -0.04 0.89 0.50 3dzdA1 VAL 6 H -0.15 0.72 0.37 -0.55 8.24 8.63 3dzdA1 VAL 6 HA -0.06 0.20 1.01 -0.75 4.13 4.52 3dzdA1 VAL 6 HB -0.04 -0.00 0.21 -0.04 2.12 2.24 3dzdA1 VAL 6 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.64 3dzdA1 VAL 6 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 3dzdA1 VAL 7 H -0.06 0.90 0.32 -0.55 8.24 8.85 3dzdA1 VAL 7 HA -0.11 0.28 1.04 -0.75 4.13 4.58 3dzdA1 VAL 7 HB -0.11 -0.06 0.21 -0.04 2.12 2.13 3dzdA1 VAL 7 HG13 -0.26 -0.02 -0.24 -0.04 0.97 0.41 3dzdA1 VAL 7 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 3dzdA1 ASP 8 H -0.07 0.60 0.27 -0.55 8.40 8.65 3dzdA1 ASP 8 HA -0.01 0.06 0.62 -0.75 4.63 4.54 3dzdA1 ASP 8 HB2 0.00 0.15 -0.40 -0.04 2.71 2.43 3dzdA1 ASP 8 HB3 -0.00 -0.03 -0.12 -0.04 2.70 2.51 3dzdA1 ASP 9 H 0.08 0.15 0.22 -0.55 8.40 8.30 3dzdA1 ASP 9 HA 0.01 0.25 0.60 -0.75 4.63 4.73 3dzdA1 ASP 9 HB2 0.15 0.06 0.25 -0.04 2.71 3.12 3dzdA1 ASP 9 HB3 0.29 -0.05 0.15 -0.04 2.70 3.04 3dzdA1 GLU 10 H 0.05 0.05 -0.06 -0.55 8.60 8.09 3dzdA1 GLU 10 HA 0.02 0.27 0.89 -0.75 4.29 4.72 3dzdA1 GLU 10 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 3dzdA1 GLU 10 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.91 3dzdA1 GLU 10 HG2 0.03 0.11 -0.05 -0.04 2.34 2.38 3dzdA1 GLU 10 HG3 0.07 -0.05 -0.08 -0.04 2.34 2.25 3dzdA1 GLU 11 H -0.00 0.28 0.20 -0.55 8.60 8.52 3dzdA1 GLU 11 HA -0.02 0.09 0.39 -0.75 4.29 4.00 3dzdA1 GLU 11 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.15 3dzdA1 GLU 11 HB3 -0.02 0.04 0.02 -0.04 1.99 2.00 3dzdA1 GLU 11 HG2 -0.01 0.02 0.12 -0.04 2.34 2.43 3dzdA1 GLU 11 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 3dzdA1 SER 12 H -0.02 0.10 -0.21 -0.55 8.46 7.78 3dzdA1 SER 12 HA -0.05 0.09 0.34 -0.75 4.49 4.12 3dzdA1 SER 12 HB2 -0.07 0.07 0.03 -0.04 3.95 3.94 3dzdA1 SER 12 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 3dzdA1 ILE 13 H -0.03 0.32 -0.55 -0.55 8.25 7.44 3dzdA1 ILE 13 HA -0.08 0.15 0.75 -0.75 4.18 4.25 3dzdA1 ILE 13 HB -0.01 0.07 0.11 -0.04 1.89 2.01 3dzdA1 ILE 13 HG12 -0.02 -0.10 -0.09 -0.04 1.49 1.23 3dzdA1 ILE 13 HG13 0.03 -0.02 -0.02 -0.04 1.21 1.15 3dzdA1 ILE 13 HG23 0.00 0.02 -0.23 -0.04 0.93 0.68 3dzdA1 ILE 13 HD13 -0.04 0.03 -0.08 -0.04 0.88 0.74 3dzdA1 THR 14 H -0.02 0.35 0.04 -0.55 8.28 8.10 3dzdA1 THR 14 HA -0.03 0.07 0.16 -0.75 4.39 3.83 3dzdA1 THR 14 HB -0.02 0.04 -0.09 -0.04 4.32 4.20 3dzdA1 THR 14 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 3dzdA1 SER 15 H -0.03 0.59 -0.07 -0.55 8.46 8.40 3dzdA1 SER 15 HA -0.02 0.11 0.50 -0.75 4.49 4.33 3dzdA1 SER 15 HB2 -0.03 0.11 0.05 -0.04 3.95 4.05 3dzdA1 SER 15 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 3dzdA1 SER 16 H -0.05 0.23 -0.19 -0.55 8.46 7.90 3dzdA1 SER 16 HA -0.04 0.02 0.35 -0.75 4.49 4.06 3dzdA1 SER 16 HB2 -0.11 0.15 0.22 -0.04 3.95 4.17 3dzdA1 SER 16 HB3 -0.10 -0.06 0.04 -0.04 3.93 3.77 3dzdA1 LEU 17 H -0.11 0.67 -0.13 -0.55 8.37 8.25 3dzdA1 LEU 17 HA -0.27 -0.03 0.29 -0.75 4.35 3.59 3dzdA1 LEU 17 HB2 -0.09 0.09 -0.02 -0.04 1.64 1.58 3dzdA1 LEU 17 HB3 -0.15 -0.01 -0.05 -0.04 1.64 1.38 3dzdA1 LEU 17 HG -0.17 0.15 0.05 -0.04 1.64 1.63 3dzdA1 LEU 17 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3dzdA1 LEU 17 HD23 -0.83 -0.04 -0.06 -0.04 0.89 -0.08 3dzdA1 SER 18 H -0.02 0.38 -0.41 -0.55 8.46 7.86 3dzdA1 SER 18 HA 0.05 0.02 0.43 -0.75 4.49 4.23 3dzdA1 SER 18 HB2 0.00 0.06 0.19 -0.04 3.95 4.15 3dzdA1 SER 18 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 3dzdA1 ALA 19 H 0.00 0.66 -0.07 -0.55 8.40 8.44 3dzdA1 ALA 19 HA 0.02 0.02 0.43 -0.75 4.34 4.06 3dzdA1 ALA 19 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 3dzdA1 ILE 20 H 0.03 0.49 -0.22 -0.55 8.25 8.00 3dzdA1 ILE 20 HA 0.09 0.02 0.39 -0.75 4.18 3.93 3dzdA1 ILE 20 HB 0.11 0.07 0.14 -0.04 1.89 2.16 3dzdA1 ILE 20 HG12 0.07 -0.07 -0.01 -0.04 1.49 1.44 3dzdA1 ILE 20 HG13 0.02 0.06 -0.01 -0.04 1.21 1.24 3dzdA1 ILE 20 HG23 0.33 -0.02 -0.15 -0.04 0.93 1.05 3dzdA1 ILE 20 HD13 -0.06 -0.05 -0.18 -0.04 0.88 0.56 3dzdA1 LEU 21 H 0.17 0.80 0.06 -0.55 8.37 8.85 3dzdA1 LEU 21 HA 0.33 -0.01 0.33 -0.75 4.35 4.24 3dzdA1 LEU 21 HB2 0.15 0.05 0.13 -0.04 1.64 1.93 3dzdA1 LEU 21 HB3 0.22 -0.00 -0.12 -0.04 1.64 1.70 3dzdA1 LEU 21 HG 0.35 0.09 0.04 -0.04 1.64 2.08 3dzdA1 LEU 21 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.86 3dzdA1 LEU 21 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3dzdA1 GLU 22 H 0.09 0.56 -0.09 -0.55 8.60 8.61 3dzdA1 GLU 22 HA -0.03 0.43 0.52 -0.75 4.29 4.45 3dzdA1 GLU 22 HB2 0.01 0.04 0.19 -0.04 2.09 2.29 3dzdA1 GLU 22 HB3 0.01 -0.00 0.12 -0.04 1.99 2.07 3dzdA1 GLU 22 HG2 -0.05 -0.04 -0.08 -0.04 2.34 2.12 3dzdA1 GLU 22 HG3 -0.10 0.05 0.09 -0.04 2.34 2.34 3dzdA1 GLU 23 H 0.05 0.37 -0.37 -0.55 8.60 8.10 3dzdA1 GLU 23 HA 0.00 -0.02 0.44 -0.75 4.29 3.96 3dzdA1 GLU 23 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 3dzdA1 GLU 23 HB3 0.06 0.13 0.21 -0.04 1.99 2.35 3dzdA1 GLU 23 HG2 0.02 -0.03 0.14 -0.04 2.34 2.43 3dzdA1 GLU 23 HG3 0.03 -0.10 0.04 -0.04 2.34 2.26 3dzdA1 GLU 24 H 0.09 0.42 -0.52 -0.55 8.60 8.04 3dzdA1 GLU 24 HA -0.01 0.13 0.85 -0.75 4.29 4.50 3dzdA1 GLU 24 HB2 0.28 0.07 0.10 -0.04 2.09 2.51 3dzdA1 GLU 24 HB3 0.08 -0.06 0.16 -0.04 1.99 2.13 3dzdA1 GLU 24 HG2 0.11 0.05 -0.16 -0.04 2.34 2.29 3dzdA1 GLU 24 HG3 0.16 -0.12 -0.05 -0.04 2.34 2.29 3dzdA1 GLY 25 H -0.07 0.41 -0.18 -0.55 8.43 8.04 3dzdA1 GLY 25 HA2 -0.13 -0.02 0.30 -0.51 4.01 3.65 3dzdA1 GLY 25 HA3 -0.24 0.08 0.67 -0.51 4.01 4.01 3dzdA1 TYR 26 H -0.02 0.33 -0.10 -0.55 8.29 7.95 3dzdA1 TYR 26 HA 0.07 0.23 0.70 -0.75 4.56 4.81 3dzdA1 TYR 26 HB2 0.08 -0.16 -0.13 -0.04 3.06 2.80 3dzdA1 TYR 26 HB3 0.13 0.06 -0.11 -0.04 2.98 3.01 3dzdA1 TYR 26 HD2 -0.10 0.07 -0.06 -0.04 7.15 7.03 3dzdA1 TYR 26 HE2 -0.31 -0.03 -0.08 -0.04 6.85 6.39 3dzdA1 HIS 27 H 0.38 0.70 0.18 -0.55 8.41 9.13 3dzdA1 HIS 27 HA 0.10 0.15 0.88 -0.75 4.63 5.01 3dzdA1 HIS 27 HB2 0.09 0.04 0.08 -0.04 3.26 3.44 3dzdA1 HIS 27 HB3 0.08 -0.05 0.04 -0.04 3.20 3.23 3dzdA1 HIS 27 HD2 0.04 -0.07 -0.02 -0.04 6.97 6.87 3dzdA1 HIS 27 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 3dzdA1 PRO 28 HA 0.13 0.18 0.57 -0.51 4.44 4.80 3dzdA1 PRO 28 HB2 0.06 -0.05 -0.07 -0.04 2.28 2.18 3dzdA1 PRO 28 HB3 0.09 -0.02 0.04 -0.04 2.02 2.09 3dzdA1 PRO 28 HG2 0.06 0.05 0.14 -0.04 2.03 2.23 3dzdA1 PRO 28 HG3 0.11 -0.06 -0.00 -0.04 2.03 2.03 3dzdA1 PRO 28 HD2 0.06 0.04 0.20 -0.04 3.68 3.93 3dzdA1 PRO 28 HD3 0.04 0.60 0.19 -0.04 3.65 4.44 3dzdA1 ASP 29 H 0.02 0.67 0.47 -0.55 8.40 9.01 3dzdA1 ASP 29 HA 0.06 0.11 0.54 -0.75 4.63 4.59 3dzdA1 ASP 29 HB2 0.26 0.10 -0.07 -0.04 2.71 2.96 3dzdA1 ASP 29 HB3 -0.02 -0.06 -0.03 -0.04 2.70 2.55 3dzdA1 THR 30 H -0.00 0.24 0.18 -0.55 8.28 8.15 3dzdA1 THR 30 HA -0.08 0.24 1.13 -0.75 4.39 4.92 3dzdA1 THR 30 HB -0.04 0.01 0.03 -0.04 4.32 4.28 3dzdA1 THR 30 HG23 -0.02 0.00 -0.21 -0.04 1.22 0.95 3dzdA1 ALA 31 H -0.09 0.67 0.30 -0.55 8.40 8.73 3dzdA1 ALA 31 HA -0.06 0.13 0.82 -0.75 4.34 4.48 3dzdA1 ALA 31 HB3 -0.10 0.01 -0.10 -0.04 1.41 1.17 3dzdA1 LYS 32 H -0.06 0.13 0.14 -0.55 8.42 8.07 3dzdA1 LYS 32 HA -0.07 0.38 0.71 -0.75 4.32 4.59 3dzdA1 LYS 32 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 3dzdA1 LYS 32 HB3 -0.04 0.03 0.16 -0.04 1.79 1.90 3dzdA1 LYS 32 HG2 -0.03 0.05 -0.08 -0.04 1.46 1.36 3dzdA1 LYS 32 HG3 -0.03 -0.04 -0.16 -0.04 1.46 1.19 3dzdA1 LYS 32 HD2 -0.02 0.00 0.00 -0.04 1.69 1.63 3dzdA1 LYS 32 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 3dzdA1 LYS 32 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.83 3dzdA1 LYS 32 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.92 3dzdA1 THR 33 H -0.12 0.11 -0.01 -0.55 8.28 7.71 3dzdA1 THR 33 HA -0.19 0.24 0.70 -0.75 4.39 4.38 3dzdA1 THR 33 HB -0.14 -0.08 0.15 -0.04 4.32 4.21 3dzdA1 THR 33 HG23 -0.09 0.04 -0.14 -0.04 1.22 1.00 3dzdA1 LEU 34 H -0.28 0.16 0.05 -0.55 8.37 7.76 3dzdA1 LEU 34 HA -0.63 0.15 0.43 -0.75 4.35 3.54 3dzdA1 LEU 34 HB2 -0.28 -0.05 -0.04 -0.04 1.64 1.23 3dzdA1 LEU 34 HB3 -0.26 0.11 -0.12 -0.04 1.64 1.33 3dzdA1 LEU 34 HG -1.18 0.07 -0.10 -0.04 1.64 0.39 3dzdA1 LEU 34 HD13 -0.60 0.01 -0.22 -0.04 0.93 0.08 3dzdA1 LEU 34 HD23 -0.20 0.02 -0.42 -0.04 0.89 0.25 3dzdA1 ARG 35 H -0.15 0.01 -0.20 -0.55 8.46 7.57 3dzdA1 ARG 35 HA -0.08 0.18 0.40 -0.75 4.34 4.09 3dzdA1 ARG 35 HB2 -0.07 0.04 0.09 -0.04 1.90 1.92 3dzdA1 ARG 35 HB3 -0.07 -0.11 0.08 -0.04 1.80 1.66 3dzdA1 ARG 35 HG2 -0.03 0.03 -0.24 -0.04 1.67 1.39 3dzdA1 ARG 35 HG3 -0.02 0.06 -0.01 -0.04 1.67 1.66 3dzdA1 ARG 35 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 3dzdA1 ARG 35 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3dzdA1 GLU 36 H -0.09 -0.02 -0.14 -0.55 8.60 7.81 3dzdA1 GLU 36 HA -0.03 0.12 0.37 -0.75 4.29 4.01 3dzdA1 GLU 36 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 3dzdA1 GLU 36 HB3 -0.08 -0.13 0.12 -0.04 1.99 1.86 3dzdA1 GLU 36 HG2 -0.02 0.09 0.02 -0.04 2.34 2.40 3dzdA1 GLU 36 HG3 -0.01 0.06 0.09 -0.04 2.34 2.44 3dzdA1 ALA 37 H -0.15 0.31 -0.47 -0.55 8.40 7.54 3dzdA1 ALA 37 HA -0.05 0.04 0.32 -0.75 4.34 3.91 3dzdA1 ALA 37 HB3 -0.22 0.03 -0.00 -0.04 1.41 1.17 3dzdA1 GLU 38 H -0.10 0.51 -0.08 -0.55 8.60 8.39 3dzdA1 GLU 38 HA -0.12 0.03 0.29 -0.75 4.29 3.74 3dzdA1 GLU 38 HB2 -0.07 0.08 0.13 -0.04 2.09 2.19 3dzdA1 GLU 38 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 3dzdA1 GLU 38 HG2 -1.81 -0.02 0.02 -0.04 2.34 0.49 3dzdA1 GLU 38 HG3 -0.16 0.24 0.13 -0.04 2.34 2.51 3dzdA1 LYS 39 H 0.02 0.33 -0.36 -0.55 8.42 7.85 3dzdA1 LYS 39 HA 0.08 0.02 0.40 -0.75 4.32 4.07 3dzdA1 LYS 39 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 3dzdA1 LYS 39 HB3 0.03 0.24 0.18 -0.04 1.79 2.20 3dzdA1 LYS 39 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.38 3dzdA1 LYS 39 HG3 0.06 0.06 -0.34 -0.04 1.46 1.21 3dzdA1 LYS 39 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 3dzdA1 LYS 39 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.63 3dzdA1 LYS 39 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3dzdA1 LYS 39 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 3dzdA1 LYS 40 H 0.09 0.40 -0.05 -0.55 8.42 8.30 3dzdA1 LYS 40 HA 0.15 0.00 0.26 -0.75 4.32 3.98 3dzdA1 LYS 40 HB2 0.12 0.03 0.11 -0.04 1.87 2.09 3dzdA1 LYS 40 HB3 0.38 0.01 -0.05 -0.04 1.79 2.09 3dzdA1 LYS 40 HG2 0.16 0.01 -0.00 -0.04 1.46 1.58 3dzdA1 LYS 40 HG3 0.09 -0.05 0.01 -0.04 1.46 1.47 3dzdA1 LYS 40 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 3dzdA1 LYS 40 HD3 0.08 -0.04 -0.11 -0.04 1.68 1.57 3dzdA1 LYS 40 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 3dzdA1 LYS 40 HE3 0.05 -0.03 0.01 -0.04 2.99 2.99 3dzdA1 ILE 41 H 0.21 0.49 -0.21 -0.55 8.25 8.18 3dzdA1 ILE 41 HA 0.32 0.13 0.44 -0.75 4.18 4.32 3dzdA1 ILE 41 HB 0.41 -0.00 0.04 -0.04 1.89 2.30 3dzdA1 ILE 41 HG12 0.25 0.01 -0.07 -0.04 1.49 1.64 3dzdA1 ILE 41 HG13 0.21 0.03 -0.09 -0.04 1.21 1.32 3dzdA1 ILE 41 HG23 0.26 0.01 -0.22 -0.04 0.93 0.94 3dzdA1 ILE 41 HD13 0.33 -0.04 -0.20 -0.04 0.88 0.93 3dzdA1 LYS 42 H 0.22 0.46 -0.05 -0.55 8.42 8.49 3dzdA1 LYS 42 HA 0.10 0.11 0.39 -0.75 4.32 4.17 3dzdA1 LYS 42 HB2 0.13 0.08 0.12 -0.04 1.87 2.16 3dzdA1 LYS 42 HB3 0.08 -0.07 0.07 -0.04 1.79 1.82 3dzdA1 LYS 42 HG2 0.07 -0.02 0.04 -0.04 1.46 1.50 3dzdA1 LYS 42 HG3 0.29 -0.02 0.06 -0.04 1.46 1.75 3dzdA1 LYS 42 HD2 0.37 -0.11 -0.02 -0.04 1.69 1.89 3dzdA1 LYS 42 HD3 0.23 0.09 -0.08 -0.04 1.68 1.87 3dzdA1 LYS 42 HE2 0.09 0.03 -0.01 -0.04 2.99 3.05 3dzdA1 LYS 42 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.01 3dzdA1 GLU 43 H 0.12 0.19 -0.56 -0.55 8.60 7.80 3dzdA1 GLU 43 HA 0.05 0.01 0.47 -0.75 4.29 4.06 3dzdA1 GLU 43 HB2 0.07 0.05 0.03 -0.04 2.09 2.21 3dzdA1 GLU 43 HB3 0.08 0.07 0.09 -0.04 1.99 2.19 3dzdA1 GLU 43 HG2 0.03 0.00 -0.12 -0.04 2.34 2.21 3dzdA1 GLU 43 HG3 0.04 -0.05 0.02 -0.04 2.34 2.30 3dzdA1 LEU 44 H 0.05 0.58 -0.02 -0.55 8.37 8.44 3dzdA1 LEU 44 HA -0.04 0.07 0.79 -0.75 4.35 4.43 3dzdA1 LEU 44 HB2 -0.09 0.01 -0.16 -0.04 1.64 1.36 3dzdA1 LEU 44 HB3 -0.14 -0.01 -0.06 -0.04 1.64 1.39 3dzdA1 LEU 44 HG -0.87 0.03 -0.45 -0.04 1.64 0.31 3dzdA1 LEU 44 HD13 -0.15 -0.07 0.04 -0.04 0.93 0.71 3dzdA1 LEU 44 HD23 -0.20 -0.03 -0.10 -0.04 0.89 0.53 3dzdA1 PHE 45 H 0.01 0.10 0.11 -0.55 8.34 8.00 3dzdA1 PHE 45 HA -0.07 0.21 0.76 -0.75 4.62 4.77 3dzdA1 PHE 45 HB2 -0.04 0.04 0.02 -0.04 3.15 3.13 3dzdA1 PHE 45 HB3 -0.07 -0.05 0.12 -0.04 3.06 3.02 3dzdA1 PHE 45 HD2 -0.01 0.00 -0.09 -0.04 7.28 7.14 3dzdA1 PHE 45 HE2 -0.01 -0.06 -0.17 -0.04 7.38 7.10 3dzdA1 PHE 45 HZ 0.13 0.12 -0.30 -0.04 7.32 7.23 3dzdA1 PHE 46 H -0.30 0.25 0.11 -0.55 8.34 7.84 3dzdA1 PHE 46 HA -0.31 0.18 0.82 -0.75 4.62 4.55 3dzdA1 PHE 46 HB2 -0.22 -0.01 -0.01 -0.04 3.15 2.87 3dzdA1 PHE 46 HB3 -0.20 0.06 -0.12 -0.04 3.06 2.75 3dzdA1 PHE 46 HD2 -0.04 0.01 -0.21 -0.04 7.28 7.00 3dzdA1 PHE 46 HE2 0.02 0.03 -0.26 -0.04 7.38 7.12 3dzdA1 PHE 46 HZ 0.02 -0.05 -0.15 -0.04 7.32 7.10 3dzdA1 PRO 47 HA -0.68 0.11 0.40 -0.51 4.44 3.76 3dzdA1 PRO 47 HB2 -0.50 0.03 0.04 -0.04 2.28 1.81 3dzdA1 PRO 47 HB3 -1.50 0.05 0.08 -0.04 2.02 0.62 3dzdA1 PRO 47 HG2 0.09 -0.01 0.13 -0.04 2.03 2.19 3dzdA1 PRO 47 HG3 -0.18 0.04 0.06 -0.04 2.03 1.91 3dzdA1 PRO 47 HD2 -0.05 0.22 0.27 -0.04 3.68 4.08 3dzdA1 PRO 47 HD3 -0.26 0.28 0.13 -0.04 3.65 3.77 3dzdA1 VAL 48 H -0.29 0.25 -0.12 -0.55 8.24 7.53 3dzdA1 VAL 48 HA -0.28 0.39 1.09 -0.75 4.13 4.58 3dzdA1 VAL 48 HB -0.56 0.00 0.07 -0.04 2.12 1.59 3dzdA1 VAL 48 HG13 -0.26 -0.03 -0.23 -0.04 0.97 0.41 3dzdA1 VAL 48 HG23 -1.08 0.01 -0.26 -0.04 0.95 -0.42 3dzdA1 ILE 49 H -0.11 0.74 0.30 -0.55 8.25 8.63 3dzdA1 ILE 49 HA -0.14 0.17 1.05 -0.75 4.18 4.51 3dzdA1 ILE 49 HB -0.01 0.02 -0.02 -0.04 1.89 1.84 3dzdA1 ILE 49 HG12 -0.12 -0.07 -0.09 -0.04 1.49 1.18 3dzdA1 ILE 49 HG13 -0.07 0.06 -0.50 -0.04 1.21 0.66 3dzdA1 ILE 49 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.59 3dzdA1 ILE 49 HD13 0.07 0.01 -0.12 -0.04 0.88 0.80 3dzdA1 VAL 50 H -0.07 0.80 0.33 -0.55 8.24 8.75 3dzdA1 VAL 50 HA 0.01 0.28 0.98 -0.75 4.13 4.65 3dzdA1 VAL 50 HB 0.02 -0.06 0.19 -0.04 2.12 2.23 3dzdA1 VAL 50 HG13 0.09 -0.03 -0.22 -0.04 0.97 0.77 3dzdA1 VAL 50 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 3dzdA1 LEU 51 H 0.04 0.80 0.35 -0.55 8.37 9.01 3dzdA1 LEU 51 HA -0.01 0.16 0.98 -0.75 4.35 4.72 3dzdA1 LEU 51 HB2 0.06 0.02 -0.22 -0.04 1.64 1.46 3dzdA1 LEU 51 HB3 0.06 0.03 -0.05 -0.04 1.64 1.64 3dzdA1 LEU 51 HG 0.03 0.01 -0.54 -0.04 1.64 1.10 3dzdA1 LEU 51 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.68 3dzdA1 LEU 51 HD23 0.17 0.10 -0.16 -0.04 0.89 0.95 3dzdA1 ASP 52 H -0.01 0.43 0.28 -0.55 8.40 8.55 3dzdA1 ASP 52 HA 0.08 0.11 0.93 -0.75 4.63 5.00 3dzdA1 ASP 52 HB2 0.05 0.07 0.30 -0.04 2.71 3.09 3dzdA1 ASP 52 HB3 0.05 0.06 0.18 -0.04 2.70 2.95 3dzdA1 VAL 53 H 0.10 0.58 0.33 -0.55 8.24 8.71 3dzdA1 VAL 53 HA 0.07 0.09 0.26 -0.75 4.13 3.79 3dzdA1 VAL 53 HB 0.09 -0.07 0.02 -0.04 2.12 2.12 3dzdA1 VAL 53 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 3dzdA1 VAL 53 HG23 0.13 0.06 0.17 -0.04 0.95 1.27 3dzdA1 TRP 54 H 0.25 0.12 -0.25 -0.55 7.97 7.55 3dzdA1 TRP 54 HA -0.01 0.21 0.91 -0.75 4.62 4.98 3dzdA1 TRP 54 HB2 -0.00 0.01 -0.01 -0.04 3.23 3.19 3dzdA1 TRP 54 HB3 -0.01 -0.03 0.10 -0.04 3.23 3.25 3dzdA1 TRP 54 HD1 -0.01 0.00 0.06 -0.04 7.22 7.23 3dzdA1 TRP 54 HE1 -0.01 0.04 0.03 -0.04 10.20 10.22 3dzdA1 TRP 54 HE3 -0.02 -0.08 0.01 -0.04 7.59 7.45 3dzdA1 TRP 54 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.43 3dzdA1 TRP 54 HZ3 -0.03 -0.06 -0.02 -0.04 7.13 6.98 3dzdA1 TRP 54 HH2 -0.02 0.01 -0.00 -0.04 7.19 7.14 3dzdA1 PRO 56 HA -0.53 0.00 0.32 -0.51 4.44 3.72 3dzdA1 PRO 56 HB2 -0.20 -0.08 0.15 -0.04 2.28 2.12 3dzdA1 PRO 56 HB3 -0.13 0.04 0.10 -0.04 2.02 1.99 3dzdA1 PRO 56 HG2 -0.15 0.09 0.18 -0.04 2.03 2.11 3dzdA1 PRO 56 HG3 -0.17 0.01 0.15 -0.04 2.03 1.98 3dzdA1 PRO 56 HD2 -0.35 -0.10 0.16 -0.04 3.68 3.34 3dzdA1 PRO 56 HD3 -0.50 0.02 0.70 -0.04 3.65 3.83 3dzdA1 ASP 57 H -0.27 0.04 0.12 -0.55 8.40 7.75 3dzdA1 ASP 57 HA -0.13 0.23 0.56 -0.75 4.63 4.54 3dzdA1 ASP 57 HB2 -0.10 0.08 0.23 -0.04 2.71 2.88 3dzdA1 ASP 57 HB3 -0.10 0.06 0.09 -0.04 2.70 2.71 3dzdA1 GLY 58 H -0.25 0.33 -0.32 -0.55 8.43 7.65 3dzdA1 GLY 58 HA2 -0.08 0.06 0.27 -0.51 4.01 3.75 3dzdA1 GLY 58 HA3 -0.09 0.17 0.64 -0.51 4.01 4.22 3dzdA1 ASP 59 H -0.02 0.20 0.09 -0.55 8.40 8.13 3dzdA1 ASP 59 HA -0.06 0.12 0.72 -0.75 4.63 4.66 3dzdA1 ASP 59 HB2 0.00 0.07 0.14 -0.04 2.71 2.89 3dzdA1 ASP 59 HB3 0.02 -0.03 0.22 -0.04 2.70 2.87 3dzdA1 GLY 60 H -0.09 0.24 0.24 -0.55 8.43 8.27 3dzdA1 GLY 60 HA2 -0.06 0.00 0.20 -0.51 4.01 3.64 3dzdA1 GLY 60 HA3 -0.03 0.22 0.18 -0.51 4.01 3.88 3dzdA1 VAL 61 H 0.04 0.12 -0.11 -0.55 8.24 7.75 3dzdA1 VAL 61 HA 0.06 0.11 0.43 -0.75 4.13 3.98 3dzdA1 VAL 61 HB 0.04 -0.09 0.07 -0.04 2.12 2.10 3dzdA1 VAL 61 HG13 0.03 0.02 -0.19 -0.04 0.97 0.78 3dzdA1 VAL 61 HG23 0.04 0.01 0.06 -0.04 0.95 1.03 3dzdA1 ASN 62 H 0.05 0.04 -0.12 -0.55 8.53 7.96 3dzdA1 ASN 62 HA 0.04 0.12 0.37 -0.75 4.76 4.54 3dzdA1 ASN 62 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 3dzdA1 ASN 62 HB3 0.05 0.03 0.05 -0.04 2.79 2.88 3dzdA1 ASN 62 HD21 0.02 0.02 0.03 -0.04 7.03 7.07 3dzdA1 ASN 62 HD22 0.03 -0.04 0.06 -0.04 7.74 7.74 3dzdA1 PHE 63 H 0.19 0.41 -0.44 -0.55 8.34 7.95 3dzdA1 PHE 63 HA 0.05 -0.03 0.36 -0.75 4.62 4.25 3dzdA1 PHE 63 HB2 -0.06 -0.06 -0.07 -0.04 3.15 2.92 3dzdA1 PHE 63 HB3 -0.03 0.27 -0.04 -0.04 3.06 3.23 3dzdA1 PHE 63 HD2 -0.09 0.03 -0.16 -0.04 7.28 7.03 3dzdA1 PHE 63 HE2 -0.37 0.05 -0.09 -0.04 7.38 6.93 3dzdA1 PHE 63 HZ -0.47 0.00 -0.16 -0.04 7.32 6.65 3dzdA1 ILE 64 H 0.12 0.55 -0.43 -0.55 8.25 7.94 3dzdA1 ILE 64 HA 0.06 0.00 0.38 -0.75 4.18 3.87 3dzdA1 ILE 64 HB 0.05 0.14 0.09 -0.04 1.89 2.13 3dzdA1 ILE 64 HG12 0.08 -0.04 -0.05 -0.04 1.49 1.45 3dzdA1 ILE 64 HG13 0.10 0.02 0.05 -0.04 1.21 1.34 3dzdA1 ILE 64 HG23 0.03 0.01 -0.29 -0.04 0.93 0.64 3dzdA1 ILE 64 HD13 0.06 -0.02 -0.00 -0.04 0.88 0.87 3dzdA1 ASP 65 H 0.01 0.54 -0.25 -0.55 8.40 8.15 3dzdA1 ASP 65 HA -0.02 0.13 0.42 -0.75 4.63 4.40 3dzdA1 ASP 65 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 3dzdA1 ASP 65 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 3dzdA1 PHE 66 H -0.08 0.17 -0.18 -0.55 8.34 7.69 3dzdA1 PHE 66 HA -0.19 0.03 0.44 -0.75 4.62 4.15 3dzdA1 PHE 66 HB2 -0.42 -0.09 0.10 -0.04 3.15 2.70 3dzdA1 PHE 66 HB3 -1.25 0.21 0.13 -0.04 3.06 2.10 3dzdA1 PHE 66 HD2 -0.27 0.02 -0.25 -0.04 7.28 6.73 3dzdA1 PHE 66 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 3dzdA1 PHE 66 HZ 0.04 0.09 0.02 -0.04 7.32 7.42 3dzdA1 ILE 67 H -0.15 0.39 -0.25 -0.55 8.25 7.70 3dzdA1 ILE 67 HA 0.04 -0.00 0.34 -0.75 4.18 3.81 3dzdA1 ILE 67 HB 0.01 0.16 0.08 -0.04 1.89 2.09 3dzdA1 ILE 67 HG12 0.15 -0.02 -0.10 -0.04 1.49 1.48 3dzdA1 ILE 67 HG13 -0.17 -0.02 -0.06 -0.04 1.21 0.92 3dzdA1 ILE 67 HG23 0.06 0.02 -0.21 -0.04 0.93 0.76 3dzdA1 ILE 67 HD13 0.21 -0.03 -0.17 -0.04 0.88 0.85 3dzdA1 LYS 68 H -0.04 0.64 -0.08 -0.55 8.42 8.38 3dzdA1 LYS 68 HA -0.00 0.10 0.33 -0.75 4.32 3.99 3dzdA1 LYS 68 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 3dzdA1 LYS 68 HB3 -0.04 0.01 0.15 -0.04 1.79 1.87 3dzdA1 LYS 68 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 3dzdA1 LYS 68 HG3 -0.00 0.05 0.07 -0.04 1.46 1.53 3dzdA1 LYS 68 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 3dzdA1 LYS 68 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 3dzdA1 LYS 68 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 3dzdA1 LYS 68 HE3 -0.00 -0.11 0.03 -0.04 2.99 2.86 3dzdA1 GLU 69 H -0.15 0.21 -0.74 -0.55 8.60 7.37 3dzdA1 GLU 69 HA -0.09 0.09 0.54 -0.75 4.29 4.06 3dzdA1 GLU 69 HB2 -0.15 0.05 0.06 -0.04 2.09 2.02 3dzdA1 GLU 69 HB3 -0.33 0.06 0.14 -0.04 1.99 1.82 3dzdA1 GLU 69 HG2 -0.15 -0.10 -0.02 -0.04 2.34 2.02 3dzdA1 GLU 69 HG3 -0.16 0.00 -0.13 -0.04 2.34 2.01 3dzdA1 ASN 70 H -0.27 0.42 0.04 -0.55 8.53 8.17 3dzdA1 ASN 70 HA -0.13 0.17 0.77 -0.75 4.76 4.82 3dzdA1 ASN 70 HB2 -0.36 -0.01 -0.02 -0.04 2.88 2.45 3dzdA1 ASN 70 HB3 -0.17 -0.02 0.10 -0.04 2.79 2.64 3dzdA1 ASN 70 HD21 -1.11 -0.10 -0.01 -0.04 7.03 5.77 3dzdA1 ASN 70 HD22 -1.61 -0.04 -0.02 -0.04 7.74 6.02 3dzdA1 SER 71 H -0.03 0.45 -0.24 -0.55 8.46 8.10 3dzdA1 SER 71 HA 0.14 0.06 0.43 -0.75 4.49 4.37 3dzdA1 SER 71 HB2 0.13 0.02 -0.29 -0.04 3.95 3.77 3dzdA1 SER 71 HB3 0.12 -0.04 0.15 -0.04 3.93 4.12 3dzdA1 PRO 72 HA 0.04 0.13 0.25 -0.51 4.44 4.34 3dzdA1 PRO 72 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 3dzdA1 PRO 72 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 3dzdA1 PRO 72 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 3dzdA1 PRO 72 HG3 -0.02 0.21 -0.02 -0.04 2.03 2.16 3dzdA1 PRO 72 HD2 0.04 0.04 0.00 -0.04 3.68 3.72 3dzdA1 PRO 72 HD3 0.02 0.13 -0.22 -0.04 3.65 3.53 3dzdA1 ASP 73 H 0.18 0.00 -0.39 -0.55 8.40 7.64 3dzdA1 ASP 73 HA 0.14 0.17 0.61 -0.75 4.63 4.80 3dzdA1 ASP 73 HB2 0.21 -0.05 -0.05 -0.04 2.71 2.78 3dzdA1 ASP 73 HB3 0.34 0.03 0.05 -0.04 2.70 3.07 3dzdA1 SER 74 H 0.24 0.40 -0.18 -0.55 8.46 8.38 3dzdA1 SER 74 HA -0.02 0.14 0.55 -0.75 4.49 4.41 3dzdA1 SER 74 HB2 0.06 0.14 0.08 -0.04 3.95 4.19 3dzdA1 SER 74 HB3 -0.03 -0.15 -0.16 -0.04 3.93 3.55 3dzdA1 VAL 75 H -0.08 0.79 0.47 -0.55 8.24 8.87 3dzdA1 VAL 75 HA 0.02 0.15 0.85 -0.75 4.13 4.40 3dzdA1 VAL 75 HB -0.16 -0.04 0.22 -0.04 2.12 2.11 3dzdA1 VAL 75 HG13 -0.15 -0.03 -0.03 -0.04 0.97 0.71 3dzdA1 VAL 75 HG23 -0.00 0.06 0.01 -0.04 0.95 0.97 3dzdA1 VAL 76 H 0.07 0.20 0.23 -0.55 8.24 8.20 3dzdA1 VAL 76 HA 0.01 0.32 1.04 -0.75 4.13 4.74 3dzdA1 VAL 76 HB 0.07 -0.06 0.11 -0.04 2.12 2.20 3dzdA1 VAL 76 HG13 0.07 -0.03 -0.22 -0.04 0.97 0.74 3dzdA1 VAL 76 HG23 0.05 0.05 -0.21 -0.04 0.95 0.80 3dzdA1 ILE 77 H 0.01 0.75 0.42 -0.55 8.25 8.89 3dzdA1 ILE 77 HA 0.07 0.24 0.96 -0.75 4.18 4.69 3dzdA1 ILE 77 HB 0.00 -0.06 0.08 -0.04 1.89 1.87 3dzdA1 ILE 77 HG12 0.06 0.01 -0.16 -0.04 1.49 1.35 3dzdA1 ILE 77 HG13 0.02 0.01 -0.38 -0.04 1.21 0.81 3dzdA1 ILE 77 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 3dzdA1 ILE 77 HD13 -0.10 -0.00 -0.20 -0.04 0.88 0.53 3dzdA1 VAL 78 H 0.10 0.58 0.31 -0.55 8.24 8.68 3dzdA1 VAL 78 HA 0.07 0.34 1.09 -0.75 4.13 4.87 3dzdA1 VAL 78 HB 0.08 -0.09 -0.01 -0.04 2.12 2.06 3dzdA1 VAL 78 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 3dzdA1 VAL 78 HG23 0.12 0.02 0.03 -0.04 0.95 1.07 3dzdA1 ILE 79 H 0.09 0.68 0.36 -0.55 8.25 8.83 3dzdA1 ILE 79 HA 0.13 0.26 1.02 -0.75 4.18 4.83 3dzdA1 ILE 79 HB 0.11 -0.07 0.08 -0.04 1.89 1.97 3dzdA1 ILE 79 HG12 0.09 0.04 -0.11 -0.04 1.49 1.47 3dzdA1 ILE 79 HG13 0.08 0.05 -0.35 -0.04 1.21 0.96 3dzdA1 ILE 79 HG23 0.23 -0.02 -0.17 -0.04 0.93 0.92 3dzdA1 ILE 79 HD13 0.17 -0.01 -0.15 -0.04 0.88 0.85 3dzdA1 THR 80 H 0.18 0.72 0.31 -0.55 8.28 8.95 3dzdA1 THR 80 HA 0.11 0.03 1.14 -0.75 4.39 4.92 3dzdA1 THR 80 HB 0.07 -0.07 -0.08 -0.04 4.32 4.20 3dzdA1 THR 80 HG23 0.14 0.05 -0.08 -0.04 1.22 1.29 3dzdA1 GLY 81 H 0.07 0.04 0.20 -0.55 8.43 8.20 3dzdA1 GLY 81 HA2 0.08 0.02 0.44 -0.51 4.01 4.03 3dzdA1 GLY 81 HA3 0.04 0.03 0.38 -0.51 4.01 3.95 3dzdA1 HIS 82 H 0.14 0.05 0.18 -0.55 8.41 8.24 3dzdA1 HIS 82 HA 0.05 0.20 0.49 -0.75 4.63 4.62 3dzdA1 HIS 82 HB2 0.01 0.03 0.10 -0.04 3.26 3.37 3dzdA1 HIS 82 HB3 0.00 -0.08 0.12 -0.04 3.20 3.19 3dzdA1 HIS 82 HD2 0.00 -0.04 -0.07 -0.04 6.97 6.81 3dzdA1 HIS 82 HE1 0.03 0.01 0.03 -0.04 7.75 7.78 3dzdA1 GLY 83 H -0.40 0.21 0.11 -0.55 8.43 7.80 3dzdA1 GLY 83 HA2 -0.20 0.03 0.38 -0.51 4.01 3.71 3dzdA1 GLY 83 HA3 -0.11 0.12 0.44 -0.51 4.01 3.95 3dzdA1 SER 84 H -0.02 0.37 -0.98 -0.55 8.46 7.29 3dzdA1 SER 84 HA -0.03 0.05 0.66 -0.75 4.49 4.42 3dzdA1 SER 84 HB2 -0.00 -0.13 0.09 -0.04 3.95 3.86 3dzdA1 SER 84 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 3dzdA1 VAL 85 H -0.05 0.41 0.16 -0.55 8.24 8.21 3dzdA1 VAL 85 HA -0.13 0.13 0.86 -0.75 4.13 4.24 3dzdA1 VAL 85 HB -0.17 0.02 0.14 -0.04 2.12 2.06 3dzdA1 VAL 85 HG13 0.07 0.01 -0.20 -0.04 0.97 0.82 3dzdA1 VAL 85 HG23 -0.03 0.07 -0.06 -0.04 0.95 0.88 3dzdA1 ASP 86 H -0.06 0.09 0.05 -0.55 8.40 7.94 3dzdA1 ASP 86 HA -0.07 0.22 0.73 -0.75 4.63 4.76 3dzdA1 ASP 86 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 3dzdA1 ASP 86 HB3 -0.03 0.09 0.05 -0.04 2.70 2.77 3dzdA1 THR 87 H -0.04 0.05 -0.10 -0.55 8.28 7.64 3dzdA1 THR 87 HA -0.02 0.13 0.46 -0.75 4.39 4.20 3dzdA1 THR 87 HB -0.01 0.06 -0.04 -0.04 4.32 4.28 3dzdA1 THR 87 HG23 0.04 0.01 -0.00 -0.04 1.22 1.22 3dzdA1 ALA 88 H -0.15 0.00 -0.49 -0.55 8.40 7.22 3dzdA1 ALA 88 HA -0.16 0.05 0.23 -0.75 4.34 3.70 3dzdA1 ALA 88 HB3 -0.75 0.08 -0.00 -0.04 1.41 0.69 3dzdA1 VAL 89 H -0.24 0.34 -0.21 -0.55 8.24 7.57 3dzdA1 VAL 89 HA -0.14 0.08 0.39 -0.75 4.13 3.70 3dzdA1 VAL 89 HB -0.09 0.05 0.10 -0.04 2.12 2.14 3dzdA1 VAL 89 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 3dzdA1 VAL 89 HG23 -0.12 0.04 0.08 -0.04 0.95 0.92 3dzdA1 LYS 90 H -0.07 0.36 -0.40 -0.55 8.42 7.75 3dzdA1 LYS 90 HA -0.02 0.02 0.34 -0.75 4.32 3.90 3dzdA1 LYS 90 HB2 -0.03 0.04 0.24 -0.04 1.87 2.08 3dzdA1 LYS 90 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 3dzdA1 LYS 90 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 3dzdA1 LYS 90 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3dzdA1 LYS 90 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 3dzdA1 LYS 90 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 3dzdA1 LYS 90 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3dzdA1 LYS 90 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 3dzdA1 ALA 91 H -0.04 0.52 -0.11 -0.55 8.40 8.22 3dzdA1 ALA 91 HA 0.02 -0.00 0.37 -0.75 4.34 3.97 3dzdA1 ALA 91 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3dzdA1 ILE 92 H -0.04 0.54 -0.11 -0.55 8.25 8.08 3dzdA1 ILE 92 HA 0.03 0.15 0.39 -0.75 4.18 3.99 3dzdA1 ILE 92 HB -0.04 0.00 0.14 -0.04 1.89 1.95 3dzdA1 ILE 92 HG12 -0.06 0.09 -0.12 -0.04 1.49 1.35 3dzdA1 ILE 92 HG13 0.01 -0.09 -0.13 -0.04 1.21 0.95 3dzdA1 ILE 92 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 3dzdA1 ILE 92 HD13 0.10 -0.01 -0.37 -0.04 0.88 0.56 3dzdA1 LYS 93 H -0.01 0.65 -0.09 -0.55 8.42 8.41 3dzdA1 LYS 93 HA 0.01 0.07 0.49 -0.75 4.32 4.13 3dzdA1 LYS 93 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 3dzdA1 LYS 93 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.74 3dzdA1 LYS 93 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 3dzdA1 LYS 93 HG3 -0.02 0.03 0.02 -0.04 1.46 1.46 3dzdA1 LYS 93 HD2 -0.02 -0.08 -0.07 -0.04 1.69 1.48 3dzdA1 LYS 93 HD3 -0.02 -0.03 -0.13 -0.04 1.68 1.45 3dzdA1 LYS 93 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 3dzdA1 LYS 93 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3dzdA1 LYS 94 H 0.01 0.35 -0.22 -0.55 8.42 8.00 3dzdA1 LYS 94 HA 0.01 0.01 0.53 -0.75 4.32 4.12 3dzdA1 LYS 94 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 3dzdA1 LYS 94 HB3 0.02 -0.06 -0.01 -0.04 1.79 1.70 3dzdA1 LYS 94 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 3dzdA1 LYS 94 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 3dzdA1 LYS 94 HD2 0.03 0.00 -0.22 -0.04 1.69 1.47 3dzdA1 LYS 94 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3dzdA1 LYS 94 HE2 0.02 -0.09 -0.09 -0.04 2.99 2.79 3dzdA1 LYS 94 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 3dzdA1 GLY 95 H 0.03 0.24 -0.43 -0.55 8.43 7.72 3dzdA1 GLY 95 HA2 0.04 0.07 0.21 -0.51 4.01 3.82 3dzdA1 GLY 95 HA3 0.04 0.14 0.87 -0.51 4.01 4.55 3dzdA1 ALA 96 H 0.05 0.37 0.14 -0.55 8.40 8.41 3dzdA1 ALA 96 HA 0.08 0.01 0.55 -0.75 4.34 4.22 3dzdA1 ALA 96 HB3 0.07 -0.05 -0.16 -0.04 1.41 1.22 3dzdA1 TYR 97 H 0.18 0.33 0.39 -0.55 8.29 8.64 3dzdA1 TYR 97 HA 0.03 0.19 0.71 -0.75 4.56 4.75 3dzdA1 TYR 97 HB2 0.02 0.08 0.15 -0.04 3.06 3.27 3dzdA1 TYR 97 HB3 0.01 -0.02 0.16 -0.04 2.98 3.09 3dzdA1 TYR 97 HD2 0.01 0.00 -0.06 -0.04 7.15 7.07 3dzdA1 TYR 97 HE2 0.03 -0.04 -0.12 -0.04 6.85 6.68 3dzdA1 GLU 98 H 0.11 0.38 0.31 -0.55 8.60 8.85 3dzdA1 GLU 98 HA -0.11 0.20 0.84 -0.75 4.29 4.47 3dzdA1 GLU 98 HB2 0.08 0.01 -0.08 -0.04 2.09 2.06 3dzdA1 GLU 98 HB3 -0.07 -0.06 -0.04 -0.04 1.99 1.79 3dzdA1 GLU 98 HG2 -0.69 0.17 -0.16 -0.04 2.34 1.62 3dzdA1 GLU 98 HG3 -0.07 -0.02 -0.05 -0.04 2.34 2.16 3dzdA1 PHE 99 H -0.20 0.31 0.20 -0.55 8.34 8.10 3dzdA1 PHE 99 HA -0.03 0.23 0.77 -0.75 4.62 4.85 3dzdA1 PHE 99 HB2 -0.00 -0.05 0.02 -0.04 3.15 3.08 3dzdA1 PHE 99 HB3 -0.02 0.07 -0.26 -0.04 3.06 2.82 3dzdA1 PHE 99 HD2 -0.02 0.03 -0.27 -0.04 7.28 6.98 3dzdA1 PHE 99 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.25 3dzdA1 PHE 99 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 3dzdA1 LEU 100 H 0.08 0.66 0.32 -0.55 8.37 8.89 3dzdA1 LEU 100 HA -0.25 0.16 0.87 -0.75 4.35 4.38 3dzdA1 LEU 100 HB2 -0.29 -0.02 0.05 -0.04 1.64 1.34 3dzdA1 LEU 100 HB3 -0.67 -0.01 -0.14 -0.04 1.64 0.79 3dzdA1 LEU 100 HG -0.24 0.01 -0.37 -0.04 1.64 0.99 3dzdA1 LEU 100 HD13 -0.47 0.00 -0.14 -0.04 0.93 0.28 3dzdA1 LEU 100 HD23 -0.34 0.02 -0.11 -0.04 0.89 0.42 3dzdA1 GLU 101 H 0.05 0.19 0.06 -0.55 8.60 8.35 3dzdA1 GLU 101 HA 0.23 0.23 0.86 -0.75 4.29 4.85 3dzdA1 GLU 101 HB2 0.23 -0.04 -0.02 -0.04 2.09 2.21 3dzdA1 GLU 101 HB3 0.15 -0.01 0.08 -0.04 1.99 2.17 3dzdA1 GLU 101 HG2 0.24 0.24 -0.40 -0.04 2.34 2.38 3dzdA1 GLU 101 HG3 0.11 0.10 -0.10 -0.04 2.34 2.41 3dzdA1 LYS 102 H 0.23 0.55 0.15 -0.55 8.42 8.80 3dzdA1 LYS 102 HA 0.14 -0.08 0.49 -0.75 4.32 4.11 3dzdA1 LYS 102 HB2 0.11 -0.08 0.10 -0.04 1.87 1.97 3dzdA1 LYS 102 HB3 0.00 -0.01 0.02 -0.04 1.79 1.77 3dzdA1 LYS 102 HG2 0.06 0.01 -0.04 -0.04 1.46 1.45 3dzdA1 LYS 102 HG3 0.19 0.06 -0.10 -0.04 1.46 1.57 3dzdA1 LYS 102 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 3dzdA1 LYS 102 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 3dzdA1 LYS 102 HE2 0.07 -0.03 -0.12 -0.04 2.99 2.86 3dzdA1 LYS 102 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 3dzdA1 PRO 103 HA -0.16 -0.03 0.42 -0.51 4.44 4.16 3dzdA1 PRO 103 HB2 -0.09 0.05 -0.07 -0.04 2.28 2.13 3dzdA1 PRO 103 HB3 -0.14 0.00 0.08 -0.04 2.02 1.93 3dzdA1 PRO 103 HG2 -0.11 0.04 0.06 -0.04 2.03 1.98 3dzdA1 PRO 103 HG3 -0.14 0.00 0.04 -0.04 2.03 1.89 3dzdA1 PRO 103 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 3dzdA1 PRO 103 HD3 -0.23 0.10 0.41 -0.04 3.65 3.88 3dzdA1 PHE 104 H -0.60 0.20 0.17 -0.55 8.34 7.56 3dzdA1 PHE 104 HA 0.03 0.16 0.73 -0.75 4.62 4.77 3dzdA1 PHE 104 HB2 0.05 -0.06 0.02 -0.04 3.15 3.12 3dzdA1 PHE 104 HB3 0.04 0.25 -0.12 -0.04 3.06 3.19 3dzdA1 PHE 104 HD2 0.06 0.16 -0.54 -0.04 7.28 6.92 3dzdA1 PHE 104 HE2 -0.08 -0.01 -0.15 -0.04 7.38 7.10 3dzdA1 PHE 104 HZ -0.08 0.00 -0.11 -0.04 7.32 7.09 3dzdA1 SER 105 H 0.19 0.13 0.13 -0.55 8.46 8.37 3dzdA1 SER 105 HA 0.05 0.19 0.51 -0.75 4.49 4.48 3dzdA1 SER 105 HB2 0.07 -0.07 0.17 -0.04 3.95 4.08 3dzdA1 SER 105 HB3 0.06 0.13 0.10 -0.04 3.93 4.18 3dzdA1 VAL 106 H 0.08 0.20 0.18 -0.55 8.24 8.14 3dzdA1 VAL 106 HA 0.20 0.13 0.44 -0.75 4.13 4.15 3dzdA1 VAL 106 HB 0.08 -0.06 0.14 -0.04 2.12 2.24 3dzdA1 VAL 106 HG13 0.12 0.04 -0.09 -0.04 0.97 0.99 3dzdA1 VAL 106 HG23 0.04 0.02 0.08 -0.04 0.95 1.05 3dzdA1 GLU 107 H 0.09 0.07 -0.04 -0.55 8.60 8.17 3dzdA1 GLU 107 HA 0.07 0.14 0.36 -0.75 4.29 4.11 3dzdA1 GLU 107 HB2 0.06 -0.08 0.06 -0.04 2.09 2.08 3dzdA1 GLU 107 HB3 0.04 0.10 -0.01 -0.04 1.99 2.07 3dzdA1 GLU 107 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 3dzdA1 GLU 107 HG3 0.04 0.08 0.03 -0.04 2.34 2.45 3dzdA1 ARG 108 H 0.12 -0.02 -0.37 -0.55 8.46 7.63 3dzdA1 ARG 108 HA 0.02 0.10 0.35 -0.75 4.34 4.06 3dzdA1 ARG 108 HB2 0.08 -0.02 0.08 -0.04 1.90 2.00 3dzdA1 ARG 108 HB3 0.18 -0.01 0.08 -0.04 1.80 2.02 3dzdA1 ARG 108 HG2 0.05 -0.00 0.01 -0.04 1.67 1.69 3dzdA1 ARG 108 HG3 -0.05 0.05 -0.28 -0.04 1.67 1.34 3dzdA1 ARG 108 HD2 0.00 -0.02 0.03 -0.04 3.22 3.20 3dzdA1 ARG 108 HD3 -0.05 0.04 0.02 -0.04 3.22 3.19 3dzdA1 PHE 109 H 0.30 0.48 -0.21 -0.55 8.34 8.36 3dzdA1 PHE 109 HA -0.19 0.02 0.40 -0.75 4.62 4.10 3dzdA1 PHE 109 HB2 0.25 -0.02 0.02 -0.04 3.15 3.36 3dzdA1 PHE 109 HB3 0.12 0.11 0.17 -0.04 3.06 3.42 3dzdA1 PHE 109 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.08 3dzdA1 PHE 109 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 3dzdA1 PHE 109 HZ -0.03 0.05 -0.12 -0.04 7.32 7.18 3dzdA1 LEU 110 H 0.11 0.67 -0.05 -0.55 8.37 8.56 3dzdA1 LEU 110 HA -0.34 0.03 0.30 -0.75 4.35 3.58 3dzdA1 LEU 110 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 3dzdA1 LEU 110 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 3dzdA1 LEU 110 HG 0.23 0.01 0.01 -0.04 1.64 1.85 3dzdA1 LEU 110 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.92 3dzdA1 LEU 110 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 3dzdA1 LEU 111 H -0.07 0.49 -0.24 -0.55 8.37 7.99 3dzdA1 LEU 111 HA -0.20 0.04 0.46 -0.75 4.35 3.91 3dzdA1 LEU 111 HB2 -0.06 0.00 0.09 -0.04 1.64 1.63 3dzdA1 LEU 111 HB3 -0.08 0.05 0.12 -0.04 1.64 1.70 3dzdA1 LEU 111 HG -0.22 0.02 -0.24 -0.04 1.64 1.15 3dzdA1 LEU 111 HD13 -0.21 -0.01 0.05 -0.04 0.93 0.72 3dzdA1 LEU 111 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 3dzdA1 THR 112 H -0.18 0.48 -0.17 -0.55 8.28 7.87 3dzdA1 THR 112 HA -0.06 0.04 0.45 -0.75 4.39 4.06 3dzdA1 THR 112 HB -0.22 0.10 0.10 -0.04 4.32 4.26 3dzdA1 THR 112 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.92 3dzdA1 ILE 113 H -0.39 0.53 -0.14 -0.55 8.25 7.70 3dzdA1 ILE 113 HA -0.24 0.01 0.39 -0.75 4.18 3.58 3dzdA1 ILE 113 HB -0.41 0.12 0.10 -0.04 1.89 1.65 3dzdA1 ILE 113 HG12 -1.03 0.10 -0.04 -0.04 1.49 0.48 3dzdA1 ILE 113 HG13 -1.23 -0.05 -0.13 -0.04 1.21 -0.25 3dzdA1 ILE 113 HG23 -0.45 0.00 -0.21 -0.04 0.93 0.23 3dzdA1 ILE 113 HD13 -0.33 -0.01 -0.12 -0.04 0.88 0.38 3dzdA1 LYS 114 H -0.14 0.55 -0.16 -0.55 8.42 8.11 3dzdA1 LYS 114 HA 0.16 0.03 0.35 -0.75 4.32 4.10 3dzdA1 LYS 114 HB2 -0.03 0.06 0.14 -0.04 1.87 1.99 3dzdA1 LYS 114 HB3 -0.25 0.13 0.16 -0.04 1.79 1.79 3dzdA1 LYS 114 HG2 0.08 -0.02 -0.15 -0.04 1.46 1.32 3dzdA1 LYS 114 HG3 0.06 -0.00 0.03 -0.04 1.46 1.50 3dzdA1 LYS 114 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3dzdA1 LYS 114 HD3 -0.08 0.00 -0.02 -0.04 1.68 1.55 3dzdA1 LYS 114 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 3dzdA1 LYS 114 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 3dzdA1 HIS 115 H -0.18 0.46 -0.21 -0.55 8.41 7.93 3dzdA1 HIS 115 HA 0.07 0.02 0.46 -0.75 4.63 4.42 3dzdA1 HIS 115 HB2 0.11 0.07 0.09 -0.04 3.26 3.50 3dzdA1 HIS 115 HB3 0.18 -0.01 0.01 -0.04 3.20 3.34 3dzdA1 HIS 115 HD2 0.02 -0.05 -0.05 -0.04 6.97 6.84 3dzdA1 HIS 115 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 3dzdA1 ALA 116 H 0.05 0.54 -0.17 -0.55 8.40 8.27 3dzdA1 ALA 116 HA -0.18 0.02 0.47 -0.75 4.34 3.89 3dzdA1 ALA 116 HB3 -0.15 0.02 0.04 -0.04 1.41 1.28 3dzdA1 PHE 117 H 0.14 0.55 -0.18 -0.55 8.34 8.30 3dzdA1 PHE 117 HA 0.10 0.06 0.48 -0.75 4.62 4.51 3dzdA1 PHE 117 HB2 0.08 0.11 0.13 -0.04 3.15 3.43 3dzdA1 PHE 117 HB3 0.13 -0.03 -0.01 -0.04 3.06 3.11 3dzdA1 PHE 117 HD2 0.03 0.03 -0.05 -0.04 7.28 7.24 3dzdA1 PHE 117 HE2 -0.23 -0.05 -0.08 -0.04 7.38 6.98 3dzdA1 PHE 117 HZ 0.04 0.16 -0.30 -0.04 7.32 7.19 3dzdA1 GLU 118 H 0.17 0.43 -0.09 -0.55 8.60 8.56 3dzdA1 GLU 118 HA 0.12 0.05 0.56 -0.75 4.29 4.27 3dzdA1 GLU 118 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 3dzdA1 GLU 118 HB3 0.13 -0.03 0.07 -0.04 1.99 2.12 3dzdA1 GLU 118 HG2 0.18 0.06 0.22 -0.04 2.34 2.76 3dzdA1 GLU 118 HG3 0.09 0.05 -0.06 -0.04 2.34 2.38 3dzdA1 GLU 119 H -0.05 0.41 -0.35 -0.55 8.60 8.06 3dzdA1 GLU 119 HA -0.11 0.05 0.61 -0.75 4.29 4.09 3dzdA1 GLU 119 HB2 -0.68 -0.07 0.10 -0.04 2.09 1.40 3dzdA1 GLU 119 HB3 -0.50 0.12 0.21 -0.04 1.99 1.77 3dzdA1 GLU 119 HG2 -0.82 -0.09 0.01 -0.04 2.34 1.40 3dzdA1 GLU 119 HG3 -0.23 0.09 -0.29 -0.04 2.34 1.87 3dzdA1 TYR 120 H 0.07 0.35 -0.13 -0.55 8.29 8.03 3dzdA1 TYR 120 HA -0.02 0.13 0.50 -0.75 4.56 4.41 3dzdA1 TYR 120 HB2 -0.07 0.04 0.16 -0.04 3.06 3.14 3dzdA1 TYR 120 HB3 0.03 0.03 0.26 -0.04 2.98 3.26 3dzdA1 TYR 120 HD2 0.19 0.14 0.04 -0.04 7.15 7.47 3dzdA1 TYR 120 HE2 0.25 -0.04 -0.04 -0.04 6.85 6.98 3dzdA1 SER 121 H 0.11 0.55 -0.09 -0.55 8.46 8.49 3dzdA1 SER 121 HA -0.29 0.01 0.37 -0.75 4.49 3.83 3dzdA1 SER 121 HB2 0.05 0.02 0.06 -0.04 3.95 4.04 3dzdA1 SER 121 HB3 0.02 -0.10 0.12 -0.04 3.93 3.93 3dzdA1 LYS 122 H -0.06 0.28 -0.88 -0.55 8.42 7.21 3dzdA1 LYS 122 HA -0.04 0.08 0.84 -0.75 4.32 4.45 3dzdA1 LYS 122 HB2 -0.03 0.08 0.26 -0.04 1.87 2.14 3dzdA1 LYS 122 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.72 3dzdA1 LYS 122 HG2 0.01 0.67 0.13 -0.04 1.46 2.23 3dzdA1 LYS 122 HG3 0.01 -0.15 0.01 -0.04 1.46 1.29 3dzdA1 LYS 122 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 3dzdA1 LYS 122 HD3 -0.01 0.06 -0.43 -0.04 1.68 1.26 3dzdA1 LYS 122 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 3dzdA1 LYS 122 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.88 3dzdA1 LYS 123 H -0.07 0.26 0.02 -0.55 8.42 8.07 3dzdA1 LYS 123 HA -0.03 0.20 0.95 -0.75 4.32 4.68 3dzdA1 LYS 123 HB2 -0.08 0.13 -0.06 -0.04 1.87 1.82 3dzdA1 LYS 123 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.60 3dzdA1 LYS 123 HG2 -0.03 0.08 -0.23 -0.04 1.46 1.23 3dzdA1 LYS 123 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.47 3dzdA1 LYS 123 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.63 3dzdA1 LYS 123 HD3 -0.05 -0.07 -0.06 -0.04 1.68 1.46 3dzdA1 LYS 123 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 3dzdA1 LYS 123 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3dzdA1 ALA 124 H -0.02 0.18 0.14 -0.55 8.40 8.15 3dzdA1 ALA 124 HA -0.01 0.15 0.82 -0.75 4.34 4.55 3dzdA1 ALA 124 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 3dzdA1 PRO 125 HA -0.01 0.21 0.82 -0.51 4.44 4.95 3dzdA1 PRO 125 HB2 -0.01 -0.06 0.13 -0.04 2.28 2.30 3dzdA1 PRO 125 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 3dzdA1 PRO 125 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.01 3dzdA1 PRO 125 HG3 -0.02 0.12 -0.04 -0.04 2.03 2.05 3dzdA1 PRO 125 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 3dzdA1 PRO 125 HD3 -0.01 0.36 0.40 -0.04 3.65 4.37 3dzdA1 PRO 126 HA 0.00 0.03 0.45 -0.51 4.44 4.41 3dzdA1 PRO 126 HB2 0.02 0.10 0.14 -0.04 2.28 2.50 3dzdA1 PRO 126 HB3 0.02 -0.02 0.14 -0.04 2.02 2.11 3dzdA1 PRO 126 HG2 0.03 0.12 0.03 -0.04 2.03 2.16 3dzdA1 PRO 126 HG3 0.02 -0.00 0.06 -0.04 2.03 2.06 3dzdA1 PRO 126 HD2 0.00 0.21 -0.23 -0.04 3.68 3.62 3dzdA1 PRO 126 HD3 0.00 0.02 0.03 -0.04 3.65 3.66 3dzdA1 GLN 127 H -0.01 0.61 -0.53 -0.55 8.47 7.99 3dzdA1 GLN 127 HA -0.01 0.09 0.23 -0.75 4.36 3.91 3dzdA1 GLN 127 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.10 3dzdA1 GLN 127 HB3 -0.01 0.03 0.03 -0.04 2.02 2.02 3dzdA1 GLN 127 HG2 -0.01 0.20 0.11 -0.04 2.40 2.65 3dzdA1 GLN 127 HG3 -0.01 -0.06 -0.20 -0.04 2.39 2.08 3dzdA1 GLN 127 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 3dzdA1 GLN 127 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3dzdA1 GLU 128 H -0.01 -0.04 -0.65 -0.55 8.60 7.36 3dzdA1 GLU 128 HA -0.01 -0.11 0.30 -0.75 4.29 3.72 3dzdA1 GLU 128 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 3dzdA1 GLU 128 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.99 3dzdA1 GLU 128 HG2 -0.01 0.20 -0.55 -0.04 2.34 1.93 3dzdA1 GLU 128 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 3dzdA1 GLU 129 H -0.01 0.01 0.17 -0.55 8.60 8.23 3dzdA1 GLU 129 HA -0.01 0.24 0.87 -0.75 4.29 4.64 3dzdA1 GLU 129 HB2 0.00 -0.08 0.06 -0.04 2.09 2.03 3dzdA1 GLU 129 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 3dzdA1 GLU 129 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3dzdA1 GLU 129 HG3 -0.01 0.15 0.04 -0.04 2.34 2.48 3dzdA1 ILE 130 H 0.01 0.23 0.09 -0.55 8.25 8.03 3dzdA1 ILE 130 HA -0.02 0.15 0.93 -0.75 4.18 4.49 3dzdA1 ILE 130 HB -0.02 0.03 0.04 -0.04 1.89 1.90 3dzdA1 ILE 130 HG12 -0.08 -0.03 -0.15 -0.04 1.49 1.19 3dzdA1 ILE 130 HG13 -0.04 0.06 -0.40 -0.04 1.21 0.79 3dzdA1 ILE 130 HG23 -0.09 -0.02 -0.24 -0.04 0.93 0.53 3dzdA1 ILE 130 HD13 -0.11 0.01 -0.19 -0.04 0.88 0.55 3dzdA1 GLU 131 H 0.01 0.17 0.08 -0.55 8.60 8.31 3dzdA1 GLU 131 HA -0.03 0.12 0.63 -0.75 4.29 4.27 3dzdA1 GLU 131 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 3dzdA1 GLU 131 HB3 -0.27 -0.03 -0.02 -0.04 1.99 1.64 3dzdA1 GLU 131 HG2 0.06 0.02 -0.09 -0.04 2.34 2.29 3dzdA1 GLU 131 HG3 0.26 0.02 -0.01 -0.04 2.34 2.57 3dzdA1 PHE 132 H 0.01 0.26 0.02 -0.55 8.34 8.09 3dzdA1 PHE 132 HA -0.16 0.10 0.80 -0.75 4.62 4.60 3dzdA1 PHE 132 HB2 -0.11 0.04 -0.20 -0.04 3.15 2.84 3dzdA1 PHE 132 HB3 -0.10 0.05 0.13 -0.04 3.06 3.09 3dzdA1 PHE 132 HD2 -0.11 0.02 -0.03 -0.04 7.28 7.11 3dzdA1 PHE 132 HE2 -0.09 0.00 -0.08 -0.04 7.38 7.16 3dzdA1 PHE 132 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.11 3dzdA1 VAL 133 H -0.20 0.14 -0.04 -0.55 8.24 7.59 3dzdA1 VAL 133 HA -0.29 0.14 0.40 -0.75 4.13 3.62 3dzdA1 VAL 133 HB -0.45 -0.02 0.04 -0.04 2.12 1.64 3dzdA1 VAL 133 HG13 -0.25 0.00 -0.23 -0.04 0.97 0.46 3dzdA1 VAL 133 HG23 -0.71 0.01 -0.10 -0.04 0.95 0.11 3dzdA1 GLY 134 H -0.24 0.20 0.11 -0.55 8.43 7.96 3dzdA1 GLY 134 HA2 -0.16 -0.12 0.41 -0.51 4.01 3.63 3dzdA1 GLY 134 HA3 -0.26 0.16 0.61 -0.51 4.01 4.01 3dzdA1 GLU 135 H -0.08 0.01 0.20 -0.55 8.60 8.19 3dzdA1 GLU 135 HA -0.09 0.31 0.90 -0.75 4.29 4.65 3dzdA1 GLU 135 HB2 -0.05 -0.05 0.03 -0.04 2.09 1.97 3dzdA1 GLU 135 HB3 -0.06 0.05 0.13 -0.04 1.99 2.06 3dzdA1 GLU 135 HG2 -0.09 -0.13 -0.24 -0.04 2.34 1.83 3dzdA1 GLU 135 HG3 -0.06 0.03 -0.03 -0.04 2.34 2.23 3dzdA1 HIS 136 H 0.03 -0.02 0.15 -0.55 8.41 8.02 3dzdA1 HIS 136 HA -0.04 0.16 0.56 -0.75 4.63 4.56 3dzdA1 HIS 136 HB2 -0.04 0.16 0.21 -0.04 3.26 3.56 3dzdA1 HIS 136 HB3 -0.05 -0.11 0.15 -0.04 3.20 3.15 3dzdA1 HIS 136 HD2 -0.01 -0.08 -0.30 -0.04 6.97 6.55 3dzdA1 HIS 136 HE1 0.01 0.05 0.05 -0.04 7.75 7.82 3dzdA1 PRO 137 HA -0.06 0.11 0.37 -0.51 4.44 4.35 3dzdA1 PRO 137 HB2 -0.10 0.02 0.05 -0.04 2.28 2.21 3dzdA1 PRO 137 HB3 -0.08 0.08 0.10 -0.04 2.02 2.08 3dzdA1 PRO 137 HG2 -0.31 0.05 0.11 -0.04 2.03 1.85 3dzdA1 PRO 137 HG3 -0.18 0.10 0.14 -0.04 2.03 2.05 3dzdA1 PRO 137 HD2 -1.53 0.06 0.24 -0.04 3.68 2.41 3dzdA1 PRO 137 HD3 -0.36 0.20 0.30 -0.04 3.65 3.75 3dzdA1 LYS 138 H 0.64 0.08 -0.30 -0.55 8.42 8.29 3dzdA1 LYS 138 HA 0.10 0.12 0.54 -0.75 4.32 4.33 3dzdA1 LYS 138 HB2 0.11 -0.03 0.08 -0.04 1.87 1.99 3dzdA1 LYS 138 HB3 0.08 0.07 0.04 -0.04 1.79 1.93 3dzdA1 LYS 138 HG2 0.12 0.04 0.05 -0.04 1.46 1.62 3dzdA1 LYS 138 HG3 0.23 -0.07 0.02 -0.04 1.46 1.60 3dzdA1 LYS 138 HD2 0.08 0.05 0.06 -0.04 1.69 1.83 3dzdA1 LYS 138 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 3dzdA1 LYS 138 HE2 0.09 -0.00 0.02 -0.04 2.99 3.06 3dzdA1 LYS 138 HE3 0.11 -0.01 0.02 -0.04 2.99 3.06 3dzdA1 ILE 139 H 0.10 0.17 -0.14 -0.55 8.25 7.83 3dzdA1 ILE 139 HA -0.02 0.09 0.52 -0.75 4.18 4.02 3dzdA1 ILE 139 HB -0.09 -0.01 -0.07 -0.04 1.89 1.68 3dzdA1 ILE 139 HG12 -0.03 -0.09 0.03 -0.04 1.49 1.36 3dzdA1 ILE 139 HG13 -0.11 -0.05 0.04 -0.04 1.21 1.05 3dzdA1 ILE 139 HG23 -0.41 0.02 -0.21 -0.04 0.93 0.30 3dzdA1 ILE 139 HD13 -0.04 0.03 -0.03 -0.04 0.88 0.80 3dzdA1 LEU 140 H -0.03 0.47 -0.21 -0.55 8.37 8.06 3dzdA1 LEU 140 HA -0.07 0.08 0.42 -0.75 4.35 4.02 3dzdA1 LEU 140 HB2 -0.04 0.02 0.00 -0.04 1.64 1.59 3dzdA1 LEU 140 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 3dzdA1 LEU 140 HG -0.07 -0.02 -0.31 -0.04 1.64 1.20 3dzdA1 LEU 140 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 3dzdA1 LEU 140 HD23 -0.09 0.00 0.03 -0.04 0.89 0.79 3dzdA1 GLU 141 H 0.01 0.40 -0.38 -0.55 8.60 8.08 3dzdA1 GLU 141 HA 0.00 0.03 0.45 -0.75 4.29 4.02 3dzdA1 GLU 141 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 3dzdA1 GLU 141 HB3 0.04 0.15 0.19 -0.04 1.99 2.33 3dzdA1 GLU 141 HG2 0.03 -0.00 -0.12 -0.04 2.34 2.21 3dzdA1 GLU 141 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 3dzdA1 ILE 142 H 0.03 0.38 -0.11 -0.55 8.25 8.00 3dzdA1 ILE 142 HA 0.03 0.02 0.50 -0.75 4.18 3.98 3dzdA1 ILE 142 HB 0.08 0.13 0.20 -0.04 1.89 2.26 3dzdA1 ILE 142 HG12 0.05 -0.07 0.05 -0.04 1.49 1.48 3dzdA1 ILE 142 HG13 0.05 0.06 0.14 -0.04 1.21 1.43 3dzdA1 ILE 142 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.87 3dzdA1 ILE 142 HD13 0.05 0.04 0.05 -0.04 0.88 0.97 3dzdA1 LYS 143 H 0.01 0.51 -0.17 -0.55 8.42 8.23 3dzdA1 LYS 143 HA 0.08 0.00 0.34 -0.75 4.32 3.99 3dzdA1 LYS 143 HB2 -0.03 0.07 0.15 -0.04 1.87 2.02 3dzdA1 LYS 143 HB3 0.01 -0.01 0.03 -0.04 1.79 1.77 3dzdA1 LYS 143 HG2 0.09 -0.04 0.01 -0.04 1.46 1.48 3dzdA1 LYS 143 HG3 -0.16 0.11 0.01 -0.04 1.46 1.37 3dzdA1 LYS 143 HD2 -0.19 -0.03 -0.06 -0.04 1.69 1.37 3dzdA1 LYS 143 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.53 3dzdA1 LYS 143 HE2 -0.36 0.02 0.05 -0.04 2.99 2.66 3dzdA1 LYS 143 HE3 -1.06 -0.12 -0.12 -0.04 2.99 1.65 3dzdA1 ARG 144 H 0.00 0.39 -0.30 -0.55 8.46 8.00 3dzdA1 ARG 144 HA 0.01 0.08 0.61 -0.75 4.34 4.28 3dzdA1 ARG 144 HB2 -0.00 0.10 0.14 -0.04 1.90 2.10 3dzdA1 ARG 144 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.73 3dzdA1 ARG 144 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 3dzdA1 ARG 144 HG3 -0.01 0.09 0.03 -0.04 1.67 1.74 3dzdA1 ARG 144 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 3dzdA1 ARG 144 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3dzdA1 LEU 145 H -0.01 0.32 -0.24 -0.55 8.37 7.89 3dzdA1 LEU 145 HA -0.04 0.03 0.48 -0.75 4.35 4.07 3dzdA1 LEU 145 HB2 -0.01 0.00 0.12 -0.04 1.64 1.72 3dzdA1 LEU 145 HB3 -0.01 0.09 0.25 -0.04 1.64 1.92 3dzdA1 LEU 145 HG -0.08 -0.02 -0.21 -0.04 1.64 1.30 3dzdA1 LEU 145 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 3dzdA1 LEU 145 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 3dzdA1 ILE 146 H -0.05 0.46 -0.09 -0.55 8.25 8.02 3dzdA1 ILE 146 HA -0.12 -0.04 0.22 -0.75 4.18 3.49 3dzdA1 ILE 146 HB -0.18 0.16 0.06 -0.04 1.89 1.90 3dzdA1 ILE 146 HG12 -0.13 -0.07 -0.03 -0.04 1.49 1.22 3dzdA1 ILE 146 HG13 -0.06 0.23 0.01 -0.04 1.21 1.35 3dzdA1 ILE 146 HG23 -0.44 -0.01 -0.29 -0.04 0.93 0.14 3dzdA1 ILE 146 HD13 -0.17 -0.03 -0.06 -0.04 0.88 0.57 3dzdA1 PRO 147 HA 0.13 0.11 0.41 -0.51 4.44 4.58 3dzdA1 PRO 147 HB2 0.07 0.03 -0.06 -0.04 2.28 2.28 3dzdA1 PRO 147 HB3 0.25 0.03 0.06 -0.04 2.02 2.33 3dzdA1 PRO 147 HG2 0.09 0.03 0.06 -0.04 2.03 2.17 3dzdA1 PRO 147 HG3 0.21 0.00 0.03 -0.04 2.03 2.23 3dzdA1 PRO 147 HD2 -0.01 0.30 -0.59 -0.04 3.68 3.33 3dzdA1 PRO 147 HD3 -0.07 0.15 -0.04 -0.04 3.65 3.65 3dzdA1 LYS 148 H -0.04 0.33 -0.30 -0.55 8.42 7.85 3dzdA1 LYS 148 HA -0.04 0.07 0.56 -0.75 4.32 4.15 3dzdA1 LYS 148 HB2 -0.09 0.15 0.15 -0.04 1.87 2.04 3dzdA1 LYS 148 HB3 -0.07 -0.07 0.04 -0.04 1.79 1.64 3dzdA1 LYS 148 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 3dzdA1 LYS 148 HG3 -0.02 0.15 0.09 -0.04 1.46 1.65 3dzdA1 LYS 148 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 3dzdA1 LYS 148 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.57 3dzdA1 LYS 148 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3dzdA1 LYS 148 HE3 -0.01 0.07 0.01 -0.04 2.99 3.03 3dzdA1 ILE 149 H -0.16 0.42 -0.10 -0.55 8.25 7.87 3dzdA1 ILE 149 HA -0.59 0.01 0.44 -0.75 4.18 3.29 3dzdA1 ILE 149 HB -0.18 0.13 0.06 -0.04 1.89 1.87 3dzdA1 ILE 149 HG12 -0.64 -0.05 -0.02 -0.04 1.49 0.74 3dzdA1 ILE 149 HG13 -0.23 0.14 -0.03 -0.04 1.21 1.05 3dzdA1 ILE 149 HG23 -0.22 -0.02 -0.22 -0.04 0.93 0.44 3dzdA1 ILE 149 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.57 3dzdA1 ALA 150 H -0.07 0.25 -0.34 -0.55 8.40 7.69 3dzdA1 ALA 150 HA -0.01 0.00 0.01 -0.75 4.34 3.59 3dzdA1 ALA 150 HB3 0.02 0.05 0.00 -0.04 1.41 1.44 3dzdA1 LYS 151 H -0.00 0.15 -0.28 -0.55 8.42 7.73 3dzdA1 LYS 151 HA 0.03 0.25 0.58 -0.75 4.32 4.42 3dzdA1 LYS 151 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 3dzdA1 LYS 151 HB3 0.02 -0.08 0.16 -0.04 1.79 1.85 3dzdA1 LYS 151 HG2 0.02 0.23 0.04 -0.04 1.46 1.71 3dzdA1 LYS 151 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 3dzdA1 LYS 151 HD2 0.01 -0.10 0.03 -0.04 1.69 1.59 3dzdA1 LYS 151 HD3 0.01 -0.06 0.06 -0.04 1.68 1.65 3dzdA1 LYS 151 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 3dzdA1 LYS 151 HE3 -0.01 -0.13 0.02 -0.04 2.99 2.83 3dzdA1 SER 152 H 0.04 0.28 -0.41 -0.55 8.46 7.82 3dzdA1 SER 152 HA 0.09 0.05 0.72 -0.75 4.49 4.60 3dzdA1 SER 152 HB2 0.18 -0.00 0.08 -0.04 3.95 4.17 3dzdA1 SER 152 HB3 0.25 0.24 0.06 -0.04 3.93 4.45 3dzdA1 LYS 153 H 0.09 0.01 0.16 -0.55 8.42 8.13 3dzdA1 LYS 153 HA 0.08 0.31 0.91 -0.75 4.32 4.86 3dzdA1 LYS 153 HB2 0.05 0.02 0.01 -0.04 1.87 1.91 3dzdA1 LYS 153 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 3dzdA1 LYS 153 HG2 0.05 -0.01 0.17 -0.04 1.46 1.63 3dzdA1 LYS 153 HG3 0.05 0.04 -0.02 -0.04 1.46 1.48 3dzdA1 LYS 153 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 3dzdA1 LYS 153 HD3 0.03 -0.03 0.01 -0.04 1.68 1.66 3dzdA1 LYS 153 HE2 0.04 0.31 -0.16 -0.04 2.99 3.14 3dzdA1 LYS 153 HE3 0.04 -0.04 -0.19 -0.04 2.99 2.76 3dzdA1 ALA 154 H 0.13 -0.06 0.04 -0.55 8.40 7.96 3dzdA1 ALA 154 HA 0.01 0.08 0.53 -0.75 4.34 4.21 3dzdA1 ALA 154 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 3dzdA1 PRO 155 HA 0.07 0.26 0.56 -0.51 4.44 4.82 3dzdA1 PRO 155 HB2 0.00 -0.05 0.03 -0.04 2.28 2.22 3dzdA1 PRO 155 HB3 0.02 -0.01 0.19 -0.04 2.02 2.19 3dzdA1 PRO 155 HG2 -0.00 0.20 0.17 -0.04 2.03 2.36 3dzdA1 PRO 155 HG3 0.02 -0.00 0.18 -0.04 2.03 2.18 3dzdA1 PRO 155 HD2 -0.04 0.03 0.28 -0.04 3.68 3.91 3dzdA1 PRO 155 HD3 -0.00 0.08 0.33 -0.04 3.65 4.02 3dzdA1 VAL 156 H 0.08 0.39 0.41 -0.55 8.24 8.57 3dzdA1 VAL 156 HA 0.13 0.27 1.00 -0.75 4.13 4.77 3dzdA1 VAL 156 HB 0.09 -0.09 0.08 -0.04 2.12 2.16 3dzdA1 VAL 156 HG13 0.08 -0.04 -0.33 -0.04 0.97 0.63 3dzdA1 VAL 156 HG23 0.17 0.04 -0.24 -0.04 0.95 0.88 3dzdA1 LEU 157 H 0.06 0.61 0.38 -0.55 8.37 8.87 3dzdA1 LEU 157 HA 0.04 0.11 0.98 -0.75 4.35 4.73 3dzdA1 LEU 157 HB2 -0.04 0.14 -0.11 -0.04 1.64 1.58 3dzdA1 LEU 157 HB3 -0.01 0.02 0.18 -0.04 1.64 1.79 3dzdA1 LEU 157 HG 0.04 -0.04 -0.40 -0.04 1.64 1.19 3dzdA1 LEU 157 HD13 -0.01 -0.02 -0.22 -0.04 0.93 0.64 3dzdA1 LEU 157 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 3dzdA1 ILE 158 H 0.08 0.77 0.37 -0.55 8.25 8.92 3dzdA1 ILE 158 HA 0.06 0.28 1.08 -0.75 4.18 4.84 3dzdA1 ILE 158 HB 0.11 -0.13 0.26 -0.04 1.89 2.09 3dzdA1 ILE 158 HG12 0.03 0.03 -0.15 -0.04 1.49 1.37 3dzdA1 ILE 158 HG13 0.09 0.10 -0.15 -0.04 1.21 1.20 3dzdA1 ILE 158 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 3dzdA1 ILE 158 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.74 3dzdA1 THR 159 H 0.09 0.64 0.41 -0.55 8.28 8.87 3dzdA1 THR 159 HA 0.05 0.20 1.09 -0.75 4.39 4.97 3dzdA1 THR 159 HB 0.25 -0.00 0.13 -0.04 4.32 4.66 3dzdA1 THR 159 HG23 0.14 -0.01 -0.06 -0.04 1.22 1.26 3dzdA1 GLY 160 H 0.03 0.48 0.41 -0.55 8.43 8.80 3dzdA1 GLY 160 HA2 -0.14 0.10 0.46 -0.51 4.01 3.92 3dzdA1 GLY 160 HA3 -0.10 0.06 0.47 -0.51 4.01 3.93 3dzdA1 GLU 161 H -0.04 0.18 0.13 -0.55 8.60 8.32 3dzdA1 GLU 161 HA 0.02 0.10 0.60 -0.75 4.29 4.26 3dzdA1 GLU 161 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 3dzdA1 GLU 161 HB3 0.03 0.05 0.18 -0.04 1.99 2.20 3dzdA1 GLU 161 HG2 0.04 0.03 0.10 -0.04 2.34 2.47 3dzdA1 GLU 161 HG3 0.04 -0.01 0.09 -0.04 2.34 2.43 3dzdA1 SER 162 H 0.02 0.16 0.20 -0.55 8.46 8.29 3dzdA1 SER 162 HA 0.03 -0.01 0.44 -0.75 4.49 4.19 3dzdA1 SER 162 HB2 0.03 0.08 0.14 -0.04 3.95 4.16 3dzdA1 SER 162 HB3 0.03 -0.00 0.08 -0.04 3.93 3.99 3dzdA1 GLY 163 H 0.03 0.09 0.21 -0.55 8.43 8.22 3dzdA1 GLY 163 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 3dzdA1 GLY 163 HA3 0.03 0.14 0.48 -0.51 4.01 4.15 3dzdA1 THR 164 H 0.01 0.24 -0.14 -0.55 8.28 7.84 3dzdA1 THR 164 HA 0.00 0.14 0.90 -0.75 4.39 4.68 3dzdA1 THR 164 HB -0.05 0.13 0.03 -0.04 4.32 4.39 3dzdA1 THR 164 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 3dzdA1 GLY 165 H 0.01 -0.06 -0.13 -0.55 8.43 7.70 3dzdA1 GLY 165 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 3dzdA1 GLY 165 HA3 -0.01 0.31 0.58 -0.51 4.01 4.39 3dzdA1 LYS 166 H 0.00 -0.02 -0.04 -0.55 8.42 7.81 3dzdA1 LYS 166 HA -0.06 0.19 0.25 -0.75 4.32 3.95 3dzdA1 LYS 166 HB2 0.11 -0.12 0.04 -0.04 1.87 1.85 3dzdA1 LYS 166 HB3 0.15 0.09 -0.05 -0.04 1.79 1.94 3dzdA1 LYS 166 HG2 0.01 0.12 -0.19 -0.04 1.46 1.35 3dzdA1 LYS 166 HG3 0.00 -0.10 -0.15 -0.04 1.46 1.17 3dzdA1 LYS 166 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.65 3dzdA1 LYS 166 HD3 0.02 0.13 -0.19 -0.04 1.68 1.60 3dzdA1 LYS 166 HE2 0.02 0.13 -0.15 -0.04 2.99 2.95 3dzdA1 LYS 166 HE3 0.07 -0.14 -0.05 -0.04 2.99 2.83 3dzdA1 GLU 167 H -0.02 -0.02 -0.21 -0.55 8.60 7.81 3dzdA1 GLU 167 HA -0.69 0.15 0.44 -0.75 4.29 3.43 3dzdA1 GLU 167 HB2 0.13 -0.02 0.00 -0.04 2.09 2.16 3dzdA1 GLU 167 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 3dzdA1 GLU 167 HG2 -0.15 0.06 -0.34 -0.04 2.34 1.87 3dzdA1 GLU 167 HG3 -0.16 0.04 -0.05 -0.04 2.34 2.12 3dzdA1 ILE 168 H -0.17 0.00 -0.26 -0.55 8.25 7.27 3dzdA1 ILE 168 HA -0.26 0.09 0.37 -0.75 4.18 3.63 3dzdA1 ILE 168 HB -0.33 0.12 0.11 -0.04 1.89 1.75 3dzdA1 ILE 168 HG12 -0.11 0.04 0.01 -0.04 1.49 1.40 3dzdA1 ILE 168 HG13 -0.09 -0.20 0.03 -0.04 1.21 0.92 3dzdA1 ILE 168 HG23 -0.40 0.03 -0.22 -0.04 0.93 0.30 3dzdA1 ILE 168 HD13 -0.01 0.08 0.07 -0.04 0.88 0.98 3dzdA1 VAL 169 H -0.36 0.36 -0.25 -0.55 8.24 7.44 3dzdA1 VAL 169 HA -0.51 0.08 0.32 -0.75 4.13 3.26 3dzdA1 VAL 169 HB -0.21 0.06 0.03 -0.04 2.12 1.96 3dzdA1 VAL 169 HG13 -0.16 0.01 -0.16 -0.04 0.97 0.62 3dzdA1 VAL 169 HG23 -0.40 0.04 -0.06 -0.04 0.95 0.49 3dzdA1 ALA 170 H -0.32 0.29 -0.29 -0.55 8.40 7.54 3dzdA1 ALA 170 HA -0.10 0.07 0.35 -0.75 4.34 3.90 3dzdA1 ALA 170 HB3 -0.43 0.01 0.02 -0.04 1.41 0.97 3dzdA1 ARG 171 H -0.41 0.52 -0.15 -0.55 8.46 7.87 3dzdA1 ARG 171 HA -0.61 0.05 0.46 -0.75 4.34 3.49 3dzdA1 ARG 171 HB2 -0.38 0.04 0.10 -0.04 1.90 1.62 3dzdA1 ARG 171 HB3 -0.36 0.03 -0.06 -0.04 1.80 1.37 3dzdA1 ARG 171 HG2 -1.64 0.02 -0.02 -0.04 1.67 -0.00 3dzdA1 ARG 171 HG3 -0.93 -0.00 -0.02 -0.04 1.67 0.67 3dzdA1 ARG 171 HD2 -0.30 -0.06 -0.08 -0.04 3.22 2.75 3dzdA1 ARG 171 HD3 -0.34 0.07 -0.05 -0.04 3.22 2.86 3dzdA1 LEU 172 H -0.27 0.51 -0.20 -0.55 8.37 7.86 3dzdA1 LEU 172 HA -0.10 0.02 0.41 -0.75 4.35 3.93 3dzdA1 LEU 172 HB2 -0.34 0.12 0.16 -0.04 1.64 1.54 3dzdA1 LEU 172 HB3 -0.47 -0.02 -0.04 -0.04 1.64 1.07 3dzdA1 LEU 172 HG -0.29 0.18 -0.01 -0.04 1.64 1.47 3dzdA1 LEU 172 HD13 -0.33 -0.04 -0.11 -0.04 0.93 0.40 3dzdA1 LEU 172 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 3dzdA1 ILE 173 H -0.17 0.54 -0.18 -0.55 8.25 7.90 3dzdA1 ILE 173 HA -0.14 0.02 0.26 -0.75 4.18 3.56 3dzdA1 ILE 173 HB -0.01 0.07 0.11 -0.04 1.89 2.02 3dzdA1 ILE 173 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.33 3dzdA1 ILE 173 HG13 -0.16 0.07 0.00 -0.04 1.21 1.08 3dzdA1 ILE 173 HG23 0.03 0.00 -0.23 -0.04 0.93 0.69 3dzdA1 ILE 173 HD13 -0.04 -0.04 -0.17 -0.04 0.88 0.59 3dzdA1 HIS 174 H 0.13 0.47 -0.17 -0.55 8.41 8.28 3dzdA1 HIS 174 HA 0.08 0.04 0.39 -0.75 4.63 4.39 3dzdA1 HIS 174 HB2 0.28 -0.06 0.06 -0.04 3.26 3.50 3dzdA1 HIS 174 HB3 0.03 0.03 0.17 -0.04 3.20 3.38 3dzdA1 HIS 174 HD2 0.04 -0.05 -0.09 -0.04 6.97 6.82 3dzdA1 HIS 174 HE1 0.08 0.08 -0.24 -0.04 7.75 7.63 3dzdA1 ARG 175 H 0.07 0.63 -0.07 -0.55 8.46 8.54 3dzdA1 ARG 175 HA -0.09 0.02 0.37 -0.75 4.34 3.90 3dzdA1 ARG 175 HB2 0.05 0.00 0.12 -0.04 1.90 2.03 3dzdA1 ARG 175 HB3 0.27 0.12 0.17 -0.04 1.80 2.33 3dzdA1 ARG 175 HG2 0.09 -0.11 -0.02 -0.04 1.67 1.59 3dzdA1 ARG 175 HG3 -0.01 0.01 -0.18 -0.04 1.67 1.45 3dzdA1 ARG 175 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 3dzdA1 ARG 175 HD3 -0.03 0.03 0.05 -0.04 3.22 3.23 3dzdA1 TYR 176 H 0.32 0.53 -0.20 -0.55 8.29 8.39 3dzdA1 TYR 176 HA -0.05 0.02 0.44 -0.75 4.56 4.20 3dzdA1 TYR 176 HB2 -0.04 0.07 0.02 -0.04 3.06 3.07 3dzdA1 TYR 176 HB3 -0.04 -0.05 0.02 -0.04 2.98 2.86 3dzdA1 TYR 176 HD2 -0.04 -0.01 -0.00 -0.04 7.15 7.05 3dzdA1 TYR 176 HE2 -0.03 -0.04 -0.01 -0.04 6.85 6.73 3dzdA1 SER 177 H 0.05 0.50 -0.18 -0.55 8.46 8.28 3dzdA1 SER 177 HA 0.03 -0.02 0.11 -0.75 4.49 3.86 3dzdA1 SER 177 HB2 0.04 0.12 0.16 -0.04 3.95 4.23 3dzdA1 SER 177 HB3 0.04 0.07 0.18 -0.04 3.93 4.18 3dzdA1 GLY 178 H -0.09 0.39 -0.32 -0.55 8.43 7.86 3dzdA1 GLY 178 HA2 -0.07 0.03 0.24 -0.51 4.01 3.71 3dzdA1 GLY 178 HA3 -0.03 0.06 0.55 -0.51 4.01 4.08 3dzdA1 ARG 179 H -0.08 0.08 -0.28 -0.55 8.46 7.62 3dzdA1 ARG 179 HA 0.01 -0.04 0.39 -0.75 4.34 3.95 3dzdA1 ARG 179 HB2 0.05 -0.04 0.02 -0.04 1.90 1.89 3dzdA1 ARG 179 HB3 0.09 0.21 0.05 -0.04 1.80 2.10 3dzdA1 ARG 179 HG2 0.04 -0.06 -0.04 -0.04 1.67 1.58 3dzdA1 ARG 179 HG3 0.03 0.07 -0.11 -0.04 1.67 1.61 3dzdA1 ARG 179 HD2 0.07 0.04 -0.06 -0.04 3.22 3.23 3dzdA1 ARG 179 HD3 0.11 -0.03 -0.10 -0.04 3.22 3.17 3dzdA1 LYS 180 H 0.03 0.03 0.27 -0.55 8.42 8.21 3dzdA1 LYS 180 HA 0.03 0.14 0.48 -0.75 4.32 4.21 3dzdA1 LYS 180 HB2 0.03 -0.07 0.15 -0.04 1.87 1.95 3dzdA1 LYS 180 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 3dzdA1 LYS 180 HG2 0.01 0.08 0.09 -0.04 1.46 1.59 3dzdA1 LYS 180 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 3dzdA1 LYS 180 HD2 -0.00 0.13 -0.05 -0.04 1.69 1.73 3dzdA1 LYS 180 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 3dzdA1 LYS 180 HE2 0.02 -0.05 0.04 -0.04 2.99 2.95 3dzdA1 LYS 180 HE3 0.02 0.01 0.10 -0.04 2.99 3.08 3dzdA1 GLY 181 H 0.09 0.45 0.01 -0.55 8.43 8.43 3dzdA1 GLY 181 HA2 0.07 -0.01 0.35 -0.51 4.01 3.91 3dzdA1 GLY 181 HA3 0.08 0.09 -0.28 -0.51 4.01 3.40 3dzdA1 ALA 182 H 0.05 0.16 0.06 -0.55 8.40 8.12 3dzdA1 ALA 182 HA 0.09 0.15 0.37 -0.75 4.34 4.19 3dzdA1 ALA 182 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3dzdA1 PHE 183 H 0.07 0.15 0.13 -0.55 8.34 8.14 3dzdA1 PHE 183 HA -0.35 0.26 0.93 -0.75 4.62 4.71 3dzdA1 PHE 183 HB2 -0.52 0.10 0.08 -0.04 3.15 2.77 3dzdA1 PHE 183 HB3 -0.14 -0.05 0.19 -0.04 3.06 3.02 3dzdA1 PHE 183 HD2 -0.19 0.02 -0.11 -0.04 7.28 6.96 3dzdA1 PHE 183 HE2 -0.08 -0.03 -0.26 -0.04 7.38 6.97 3dzdA1 PHE 183 HZ -0.51 -0.12 -0.15 -0.04 7.32 6.50 3dzdA1 VAL 184 H -0.38 0.72 0.23 -0.55 8.24 8.26 3dzdA1 VAL 184 HA -0.09 0.12 0.81 -0.75 4.13 4.22 3dzdA1 VAL 184 HB -0.17 -0.02 0.08 -0.04 2.12 1.97 3dzdA1 VAL 184 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 3dzdA1 VAL 184 HG23 -0.07 0.02 -0.43 -0.04 0.95 0.43 3dzdA1 ASP 185 H -0.03 0.21 0.13 -0.55 8.40 8.16 3dzdA1 ASP 185 HA -0.11 0.31 1.27 -0.75 4.63 5.34 3dzdA1 ASP 185 HB2 0.34 -0.07 0.02 -0.04 2.71 2.96 3dzdA1 ASP 185 HB3 0.27 0.03 -0.06 -0.04 2.70 2.90 3dzdA1 LEU 186 H -0.15 0.84 0.35 -0.55 8.37 8.85 3dzdA1 LEU 186 HA -0.06 0.16 0.89 -0.75 4.35 4.59 3dzdA1 LEU 186 HB2 -0.10 0.06 -0.13 -0.04 1.64 1.43 3dzdA1 LEU 186 HB3 -0.13 0.01 0.05 -0.04 1.64 1.52 3dzdA1 LEU 186 HG -0.08 -0.07 -0.46 -0.04 1.64 0.99 3dzdA1 LEU 186 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 3dzdA1 LEU 186 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.59 3dzdA1 ASN 187 H -0.04 0.24 0.06 -0.55 8.53 8.25 3dzdA1 ASN 187 HA -0.09 0.10 0.85 -0.75 4.76 4.87 3dzdA1 ASN 187 HB2 -0.01 0.09 0.05 -0.04 2.88 2.97 3dzdA1 ASN 187 HB3 -0.01 0.05 0.12 -0.04 2.79 2.91 3dzdA1 ASN 187 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 3dzdA1 ASN 187 HD22 0.02 0.10 -0.00 -0.04 7.74 7.82 3dzdA1 CYS 188 H -0.07 0.64 0.17 -0.55 8.50 8.69 3dzdA1 CYS 188 HA -0.03 0.09 0.29 -0.75 4.58 4.19 3dzdA1 CYS 188 HB2 -0.03 0.24 -0.07 -0.04 2.97 3.07 3dzdA1 CYS 188 HB3 -0.01 -0.04 -0.05 -0.04 2.97 2.83 3dzdA1 ALA 189 H -0.02 -0.14 -0.32 -0.55 8.40 7.38 3dzdA1 ALA 189 HA 0.00 0.34 0.95 -0.75 4.34 4.87 3dzdA1 ALA 189 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 3dzdA1 SER 190 H -0.00 -0.06 -0.02 -0.55 8.46 7.83 3dzdA1 SER 190 HA 0.00 0.07 0.33 -0.75 4.49 4.14 3dzdA1 SER 190 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 3dzdA1 SER 190 HB3 0.00 -0.02 0.02 -0.04 3.93 3.88 3dzdA1 ILE 191 H -0.00 -0.02 -1.02 -0.55 8.25 6.66 3dzdA1 ILE 191 HA 0.00 0.16 0.74 -0.75 4.18 4.33 3dzdA1 ILE 191 HB 0.00 0.02 -0.09 -0.04 1.89 1.78 3dzdA1 ILE 191 HG12 -0.01 -0.06 -0.11 -0.04 1.49 1.27 3dzdA1 ILE 191 HG13 -0.01 -0.04 -0.04 -0.04 1.21 1.08 3dzdA1 ILE 191 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 3dzdA1 ILE 191 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.79 3dzdA1 PRO 192 HA 0.02 0.10 0.45 -0.51 4.44 4.49 3dzdA1 PRO 192 HB2 0.04 -0.23 0.06 -0.04 2.28 2.10 3dzdA1 PRO 192 HB3 0.02 0.06 0.11 -0.04 2.02 2.18 3dzdA1 PRO 192 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 3dzdA1 PRO 192 HG3 0.01 0.11 0.09 -0.04 2.03 2.21 3dzdA1 PRO 192 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 3dzdA1 PRO 192 HD3 0.00 0.30 0.22 -0.04 3.65 4.13 3dzdA1 GLN 193 H 0.02 0.16 0.20 -0.55 8.47 8.30 3dzdA1 GLN 193 HA 0.02 0.18 0.42 -0.75 4.36 4.23 3dzdA1 GLN 193 HB2 0.02 -0.08 0.15 -0.04 2.15 2.20 3dzdA1 GLN 193 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 3dzdA1 GLN 193 HG2 0.01 0.08 0.15 -0.04 2.40 2.60 3dzdA1 GLN 193 HG3 0.02 -0.03 0.19 -0.04 2.39 2.52 3dzdA1 GLN 193 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 3dzdA1 GLN 193 HE22 0.01 0.03 0.06 -0.04 7.69 7.75 3dzdA1 GLU 194 H 0.04 0.03 -0.26 -0.55 8.60 7.87 3dzdA1 GLU 194 HA 0.04 0.15 0.96 -0.75 4.29 4.69 3dzdA1 GLU 194 HB2 0.04 0.04 0.03 -0.04 2.09 2.15 3dzdA1 GLU 194 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 3dzdA1 GLU 194 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3dzdA1 GLU 194 HG3 0.02 -0.01 -0.33 -0.04 2.34 1.97 3dzdA1 LEU 195 H 0.07 0.26 -0.10 -0.55 8.37 8.05 3dzdA1 LEU 195 HA 0.22 0.11 0.65 -0.75 4.35 4.57 3dzdA1 LEU 195 HB2 0.05 0.01 0.11 -0.04 1.64 1.77 3dzdA1 LEU 195 HB3 0.03 0.05 -0.04 -0.04 1.64 1.63 3dzdA1 LEU 195 HG -0.07 -0.00 0.06 -0.04 1.64 1.58 3dzdA1 LEU 195 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.98 3dzdA1 LEU 195 HD23 -0.05 0.02 0.03 -0.04 0.89 0.85 3dzdA1 ALA 196 H 0.06 0.30 -0.33 -0.55 8.40 7.88 3dzdA1 ALA 196 HA 0.03 0.09 0.36 -0.75 4.34 4.07 3dzdA1 ALA 196 HB3 0.03 0.05 0.05 -0.04 1.41 1.49 3dzdA1 GLU 197 H 0.09 0.19 -0.13 -0.55 8.60 8.20 3dzdA1 GLU 197 HA 0.25 0.04 0.32 -0.75 4.29 4.15 3dzdA1 GLU 197 HB2 0.08 -0.07 0.11 -0.04 2.09 2.16 3dzdA1 GLU 197 HB3 0.08 0.13 0.04 -0.04 1.99 2.20 3dzdA1 GLU 197 HG2 0.05 0.04 -0.16 -0.04 2.34 2.23 3dzdA1 GLU 197 HG3 0.03 -0.00 0.07 -0.04 2.34 2.40 3dzdA1 SER 198 H 0.19 0.17 -0.79 -0.55 8.46 7.49 3dzdA1 SER 198 HA 0.29 0.12 0.56 -0.75 4.49 4.71 3dzdA1 SER 198 HB2 0.66 -0.02 -0.02 -0.04 3.95 4.52 3dzdA1 SER 198 HB3 0.31 0.12 0.09 -0.04 3.93 4.41 3dzdA1 GLU 199 H 0.09 0.51 0.07 -0.55 8.60 8.73 3dzdA1 GLU 199 HA 0.03 0.08 0.46 -0.75 4.29 4.10 3dzdA1 GLU 199 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 3dzdA1 GLU 199 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.89 3dzdA1 GLU 199 HG2 0.02 0.10 0.03 -0.04 2.34 2.46 3dzdA1 GLU 199 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.21 3dzdA1 LEU 200 H 0.01 0.43 -0.28 -0.55 8.37 7.98 3dzdA1 LEU 200 HA -0.23 -0.01 0.49 -0.75 4.35 3.85 3dzdA1 LEU 200 HB2 -0.16 0.05 0.05 -0.04 1.64 1.54 3dzdA1 LEU 200 HB3 -0.84 0.04 -0.12 -0.04 1.64 0.67 3dzdA1 LEU 200 HG -0.12 0.01 -0.10 -0.04 1.64 1.38 3dzdA1 LEU 200 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 3dzdA1 LEU 200 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.49 3dzdA1 PHE 201 H 0.15 0.34 -0.09 -0.55 8.34 8.18 3dzdA1 PHE 201 HA -0.27 0.08 0.51 -0.75 4.62 4.19 3dzdA1 PHE 201 HB2 0.04 0.16 0.20 -0.04 3.15 3.51 3dzdA1 PHE 201 HB3 0.11 0.07 0.17 -0.04 3.06 3.37 3dzdA1 PHE 201 HD2 -0.00 0.22 0.10 -0.04 7.28 7.56 3dzdA1 PHE 201 HE2 -0.04 -0.04 -0.03 -0.04 7.38 7.23 3dzdA1 PHE 201 HZ -0.06 -0.04 -0.27 -0.04 7.32 6.91 3dzdA1 GLY 202 H 0.13 0.34 -0.20 -0.55 8.43 8.15 3dzdA1 GLY 202 HA2 0.08 0.09 0.21 -0.51 4.01 3.89 3dzdA1 GLY 202 HA3 0.08 0.06 0.44 -0.51 4.01 4.08 3dzdA1 HIS 203 H -0.32 0.35 0.33 -0.55 8.41 8.22 3dzdA1 HIS 203 HA 0.13 0.24 0.98 -0.75 4.63 5.22 3dzdA1 HIS 203 HB2 0.16 -0.22 0.10 -0.04 3.26 3.27 3dzdA1 HIS 203 HB3 0.24 0.05 -0.03 -0.04 3.20 3.41 3dzdA1 HIS 203 HD2 0.11 0.04 -0.09 -0.04 6.97 6.97 3dzdA1 HIS 203 HE1 0.02 0.12 -0.04 -0.04 7.75 7.80 3dzdA1 GLU 204 H 0.17 0.47 0.09 -0.55 8.60 8.79 3dzdA1 GLU 204 HA 0.08 -0.01 0.60 -0.75 4.29 4.20 3dzdA1 GLU 204 HB2 0.03 0.13 -0.13 -0.04 2.09 2.08 3dzdA1 GLU 204 HB3 0.06 -0.02 -0.16 -0.04 1.99 1.83 3dzdA1 GLU 204 HG2 0.04 -0.00 -0.22 -0.04 2.34 2.12 3dzdA1 GLU 204 HG3 0.02 0.04 -0.07 -0.04 2.34 2.28 3dzdA1 LYS 205 H 0.10 0.11 -0.16 -0.55 8.42 7.91 3dzdA1 LYS 205 HA 0.05 0.10 0.25 -0.75 4.32 3.97 3dzdA1 LYS 205 HB2 0.04 -0.03 -0.26 -0.04 1.87 1.58 3dzdA1 LYS 205 HB3 0.04 0.27 0.43 -0.04 1.79 2.49 3dzdA1 LYS 205 HG2 0.03 -0.02 0.21 -0.04 1.46 1.64 3dzdA1 LYS 205 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 3dzdA1 LYS 205 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 3dzdA1 LYS 205 HD3 0.02 0.08 0.05 -0.04 1.68 1.80 3dzdA1 LYS 205 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 3dzdA1 LYS 205 HE3 0.01 -0.01 0.04 -0.04 2.99 3.00 3dzdA1 GLY 206 H 0.14 0.03 -0.07 -0.55 8.43 7.99 3dzdA1 GLY 206 HA2 0.09 -0.08 0.39 -0.51 4.01 3.90 3dzdA1 GLY 206 HA3 0.05 0.21 0.61 -0.51 4.01 4.37 3dzdA1 ALA 207 H 0.15 -0.04 -0.08 -0.55 8.40 7.88 3dzdA1 ALA 207 HA -0.01 0.12 0.23 -0.75 4.34 3.93 3dzdA1 ALA 207 HB3 0.10 0.04 -0.00 -0.04 1.41 1.51 3dzdA1 PHE 208 H 0.18 -0.05 -0.23 -0.55 8.34 7.70 3dzdA1 PHE 208 HA -0.06 0.16 0.68 -0.75 4.62 4.65 3dzdA1 PHE 208 HB2 -0.19 -0.02 -0.09 -0.04 3.15 2.81 3dzdA1 PHE 208 HB3 -0.09 0.04 -0.03 -0.04 3.06 2.94 3dzdA1 PHE 208 HD2 -0.20 -0.05 -0.06 -0.04 7.28 6.93 3dzdA1 PHE 208 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.22 3dzdA1 PHE 208 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 3dzdA1 THR 209 H 0.10 0.08 0.04 -0.55 8.28 7.96 3dzdA1 THR 209 HA 0.02 0.02 0.23 -0.75 4.39 3.90 3dzdA1 THR 209 HB 0.04 0.01 0.15 -0.04 4.32 4.49 3dzdA1 THR 209 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 3dzdA1 GLY 210 H 0.02 0.14 0.18 -0.55 8.43 8.22 3dzdA1 GLY 210 HA2 0.03 -0.04 0.38 -0.51 4.01 3.86 3dzdA1 GLY 210 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 3dzdA1 ALA 211 H 0.05 -0.03 0.12 -0.55 8.40 7.99 3dzdA1 ALA 211 HA 0.04 0.32 0.92 -0.75 4.34 4.86 3dzdA1 ALA 211 HB3 0.06 -0.03 -0.04 -0.04 1.41 1.36 3dzdA1 LEU 212 H 0.07 -0.01 0.07 -0.55 8.37 7.96 3dzdA1 LEU 212 HA 0.06 -0.14 0.07 -0.75 4.35 3.58 3dzdA1 LEU 212 HB2 0.04 0.07 -0.47 -0.04 1.64 1.23 3dzdA1 LEU 212 HB3 0.03 0.06 0.11 -0.04 1.64 1.81 3dzdA1 LEU 212 HG 0.03 0.00 0.02 -0.04 1.64 1.66 3dzdA1 LEU 212 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.74 3dzdA1 LEU 212 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3dzdA1 THR 213 H 0.10 -0.02 -0.89 -0.55 8.28 6.93 3dzdA1 THR 213 HA 0.05 0.19 0.96 -0.75 4.39 4.84 3dzdA1 THR 213 HB 0.05 0.08 -0.04 -0.04 4.32 4.37 3dzdA1 THR 213 HG23 0.04 0.05 -0.05 -0.04 1.22 1.22 3dzdA1 ARG 214 H 0.03 0.19 0.13 -0.55 8.46 8.26 3dzdA1 ARG 214 HA -0.01 0.03 0.48 -0.75 4.34 4.09 3dzdA1 ARG 214 HB2 0.02 -0.07 0.12 -0.04 1.90 1.93 3dzdA1 ARG 214 HB3 -0.00 0.04 0.09 -0.04 1.80 1.88 3dzdA1 ARG 214 HG2 -0.04 0.15 0.01 -0.04 1.67 1.75 3dzdA1 ARG 214 HG3 0.01 -0.11 0.06 -0.04 1.67 1.59 3dzdA1 ARG 214 HD2 0.00 0.01 -0.10 -0.04 3.22 3.09 3dzdA1 ARG 214 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 3dzdA1 LYS 215 H -0.31 0.75 0.42 -0.55 8.42 8.73 3dzdA1 LYS 215 HA -0.11 0.15 0.83 -0.75 4.32 4.43 3dzdA1 LYS 215 HB2 -0.26 0.06 -0.10 -0.04 1.87 1.52 3dzdA1 LYS 215 HB3 -0.87 -0.17 0.11 -0.04 1.79 0.83 3dzdA1 LYS 215 HG2 -0.09 0.18 -0.07 -0.04 1.46 1.44 3dzdA1 LYS 215 HG3 -0.05 0.02 0.05 -0.04 1.46 1.43 3dzdA1 LYS 215 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 3dzdA1 LYS 215 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.66 3dzdA1 LYS 215 HE2 -0.10 -0.17 -0.08 -0.04 2.99 2.60 3dzdA1 LYS 215 HE3 -0.01 0.17 -0.17 -0.04 2.99 2.95 3dzdA1 LYS 216 H -0.05 0.17 0.11 -0.55 8.42 8.10 3dzdA1 LYS 216 HA 0.02 0.05 0.51 -0.75 4.32 4.14 3dzdA1 LYS 216 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 3dzdA1 LYS 216 HB3 0.03 0.03 -0.01 -0.04 1.79 1.81 3dzdA1 LYS 216 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 3dzdA1 LYS 216 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.42 3dzdA1 LYS 216 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 3dzdA1 LYS 216 HD3 0.01 0.04 -0.04 -0.04 1.68 1.64 3dzdA1 LYS 216 HE2 0.02 0.03 -0.10 -0.04 2.99 2.91 3dzdA1 LYS 216 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 3dzdA1 GLY 217 H 0.09 0.13 -0.01 -0.55 8.43 8.09 3dzdA1 GLY 217 HA2 -0.01 0.19 0.39 -0.51 4.01 4.07 3dzdA1 GLY 217 HA3 -0.03 0.10 -0.19 -0.51 4.01 3.38 3dzdA1 LYS 218 H -0.10 0.69 0.37 -0.55 8.42 8.83 3dzdA1 LYS 218 HA -0.07 0.06 0.38 -0.75 4.32 3.94 3dzdA1 LYS 218 HB2 -0.15 -0.08 -0.02 -0.04 1.87 1.58 3dzdA1 LYS 218 HB3 -0.11 -0.01 -0.10 -0.04 1.79 1.53 3dzdA1 LYS 218 HG2 -0.06 0.37 0.16 -0.04 1.46 1.89 3dzdA1 LYS 218 HG3 -0.08 -0.14 -0.14 -0.04 1.46 1.06 3dzdA1 LYS 218 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.45 3dzdA1 LYS 218 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 3dzdA1 LYS 218 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 3dzdA1 LYS 218 HE3 -0.05 -0.08 -0.03 -0.04 2.99 2.79 3dzdA1 LEU 219 H -0.29 0.43 -0.07 -0.55 8.37 7.89 3dzdA1 LEU 219 HA -0.20 0.04 0.28 -0.75 4.35 3.72 3dzdA1 LEU 219 HB2 -0.77 0.07 -0.00 -0.04 1.64 0.89 3dzdA1 LEU 219 HB3 -0.42 0.03 -0.18 -0.04 1.64 1.03 3dzdA1 LEU 219 HG -0.56 -0.10 -0.05 -0.04 1.64 0.88 3dzdA1 LEU 219 HD13 -1.40 0.00 -0.21 -0.04 0.93 -0.71 3dzdA1 LEU 219 HD23 -0.29 0.01 -0.11 -0.04 0.89 0.46 3dzdA1 GLU 220 H 0.01 0.14 -0.42 -0.55 8.60 7.78 3dzdA1 GLU 220 HA 0.13 0.07 0.29 -0.75 4.29 4.03 3dzdA1 GLU 220 HB2 0.32 -0.05 -0.03 -0.04 2.09 2.28 3dzdA1 GLU 220 HB3 0.10 0.14 -0.01 -0.04 1.99 2.18 3dzdA1 GLU 220 HG2 0.05 0.05 -0.21 -0.04 2.34 2.19 3dzdA1 GLU 220 HG3 0.08 0.02 -0.02 -0.04 2.34 2.38 3dzdA1 LEU 221 H -0.01 0.34 -0.23 -0.55 8.37 7.93 3dzdA1 LEU 221 HA 0.01 0.05 0.39 -0.75 4.35 4.04 3dzdA1 LEU 221 HB2 -0.03 0.01 0.04 -0.04 1.64 1.61 3dzdA1 LEU 221 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 3dzdA1 LEU 221 HG -0.00 0.02 -0.15 -0.04 1.64 1.46 3dzdA1 LEU 221 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3dzdA1 LEU 221 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 3dzdA1 ALA 222 H -0.03 0.33 -0.67 -0.55 8.40 7.49 3dzdA1 ALA 222 HA -0.03 0.16 0.51 -0.75 4.34 4.22 3dzdA1 ALA 222 HB3 -0.07 -0.02 -0.16 -0.04 1.41 1.12 3dzdA1 ASP 223 H 0.02 0.32 -0.44 -0.55 8.40 7.75 3dzdA1 ASP 223 HA 0.03 -0.13 0.36 -0.75 4.63 4.14 3dzdA1 ASP 223 HB2 0.04 0.18 0.17 -0.04 2.71 3.06 3dzdA1 ASP 223 HB3 0.03 0.00 0.06 -0.04 2.70 2.75 3dzdA1 GLN 224 H 0.04 0.39 0.40 -0.55 8.47 8.75 3dzdA1 GLN 224 HA 0.05 0.05 0.45 -0.75 4.36 4.14 3dzdA1 GLN 224 HB2 0.04 0.16 0.04 -0.04 2.15 2.36 3dzdA1 GLN 224 HB3 0.04 -0.09 0.26 -0.04 2.02 2.19 3dzdA1 GLN 224 HG2 0.03 0.01 0.08 -0.04 2.40 2.49 3dzdA1 GLN 224 HG3 0.03 -0.06 -0.18 -0.04 2.39 2.14 3dzdA1 GLN 224 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.93 3dzdA1 GLN 224 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.61 3dzdA1 GLY 225 H 0.05 0.69 -0.37 -0.55 8.43 8.24 3dzdA1 GLY 225 HA2 0.21 0.15 0.64 -0.51 4.01 4.50 3dzdA1 GLY 225 HA3 0.08 0.14 0.08 -0.51 4.01 3.80 3dzdA1 THR 226 H -0.10 0.62 0.23 -0.55 8.28 8.48 3dzdA1 THR 226 HA 0.02 0.25 1.10 -0.75 4.39 5.01 3dzdA1 THR 226 HB -0.08 -0.09 0.09 -0.04 4.32 4.20 3dzdA1 THR 226 HG23 0.06 -0.00 -0.23 -0.04 1.22 1.01 3dzdA1 LEU 227 H -0.06 0.52 0.24 -0.55 8.37 8.53 3dzdA1 LEU 227 HA -0.23 0.21 0.95 -0.75 4.35 4.53 3dzdA1 LEU 227 HB2 -0.10 0.05 -0.04 -0.04 1.64 1.50 3dzdA1 LEU 227 HB3 -0.08 -0.03 0.09 -0.04 1.64 1.57 3dzdA1 LEU 227 HG -0.14 -0.04 -0.33 -0.04 1.64 1.09 3dzdA1 LEU 227 HD13 -0.15 0.04 -0.21 -0.04 0.93 0.57 3dzdA1 LEU 227 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.52 3dzdA1 PHE 228 H -0.29 0.81 0.32 -0.55 8.34 8.63 3dzdA1 PHE 228 HA -0.13 0.41 0.99 -0.75 4.62 5.13 3dzdA1 PHE 228 HB2 -0.37 0.08 -0.08 -0.04 3.15 2.73 3dzdA1 PHE 228 HB3 -0.44 -0.05 0.11 -0.04 3.06 2.64 3dzdA1 PHE 228 HD2 0.04 0.08 -0.17 -0.04 7.28 7.19 3dzdA1 PHE 228 HE2 0.04 -0.02 -0.26 -0.04 7.38 7.09 3dzdA1 PHE 228 HZ 0.02 -0.17 -0.27 -0.04 7.32 6.87 3dzdA1 LEU 229 H -0.21 0.78 0.36 -0.55 8.37 8.76 3dzdA1 LEU 229 HA -0.29 0.18 0.91 -0.75 4.35 4.40 3dzdA1 LEU 229 HB2 -0.14 -0.05 0.26 -0.04 1.64 1.67 3dzdA1 LEU 229 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.44 3dzdA1 LEU 229 HG -0.12 0.12 -0.16 -0.04 1.64 1.44 3dzdA1 LEU 229 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 3dzdA1 LEU 229 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 3dzdA1 ASP 230 H -0.49 0.67 0.24 -0.55 8.40 8.28 3dzdA1 ASP 230 HA -0.53 0.02 0.61 -0.75 4.63 3.97 3dzdA1 ASP 230 HB2 -0.35 0.11 -0.00 -0.04 2.71 2.43 3dzdA1 ASP 230 HB3 -0.14 -0.15 0.11 -0.04 2.70 2.48 3dzdA1 GLU 231 H -0.10 0.13 0.16 -0.55 8.60 8.24 3dzdA1 GLU 231 HA -0.05 0.07 0.53 -0.75 4.29 4.09 3dzdA1 GLU 231 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 3dzdA1 GLU 231 HB3 -0.03 0.02 0.14 -0.04 1.99 2.07 3dzdA1 GLU 231 HG2 -0.01 0.06 0.03 -0.04 2.34 2.39 3dzdA1 GLU 231 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.34 3dzdA1 VAL 232 H -0.07 0.45 0.08 -0.55 8.24 8.14 3dzdA1 VAL 232 HA 0.01 0.09 0.25 -0.75 4.13 3.72 3dzdA1 VAL 232 HB -0.02 0.11 0.10 -0.04 2.12 2.27 3dzdA1 VAL 232 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 3dzdA1 VAL 232 HG23 0.19 0.01 -0.03 -0.04 0.95 1.08 3dzdA1 GLY 233 H -0.03 -0.02 -0.43 -0.55 8.43 7.40 3dzdA1 GLY 233 HA2 0.07 0.10 0.35 -0.51 4.01 4.02 3dzdA1 GLY 233 HA3 -0.05 -0.08 0.24 -0.51 4.01 3.61 3dzdA1 GLU 234 H 0.03 0.53 -0.38 -0.55 8.60 8.23 3dzdA1 GLU 234 HA 0.04 0.13 0.61 -0.75 4.29 4.32 3dzdA1 GLU 234 HB2 0.01 0.07 -0.15 -0.04 2.09 1.98 3dzdA1 GLU 234 HB3 0.02 0.05 0.15 -0.04 1.99 2.16 3dzdA1 GLU 234 HG2 0.00 -0.12 -0.04 -0.04 2.34 2.15 3dzdA1 GLU 234 HG3 0.00 -0.09 -0.02 -0.04 2.34 2.19 3dzdA1 LEU 235 H 0.11 0.33 -0.36 -0.55 8.37 7.91 3dzdA1 LEU 235 HA 0.03 0.07 0.63 -0.75 4.35 4.33 3dzdA1 LEU 235 HB2 0.07 0.10 0.12 -0.04 1.64 1.89 3dzdA1 LEU 235 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.49 3dzdA1 LEU 235 HG 0.04 0.03 0.03 -0.04 1.64 1.70 3dzdA1 LEU 235 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3dzdA1 LEU 235 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 3dzdA1 ASP 236 H 0.02 0.16 0.27 -0.55 8.40 8.30 3dzdA1 ASP 236 HA 0.01 0.16 0.51 -0.75 4.63 4.56 3dzdA1 ASP 236 HB2 0.01 -0.23 0.22 -0.04 2.71 2.67 3dzdA1 ASP 236 HB3 -0.00 -0.07 0.18 -0.04 2.70 2.77 3dzdA1 GLN 237 H -0.01 0.24 0.21 -0.55 8.47 8.36 3dzdA1 GLN 237 HA -0.08 0.11 0.48 -0.75 4.36 4.12 3dzdA1 GLN 237 HB2 -0.02 0.12 0.12 -0.04 2.15 2.33 3dzdA1 GLN 237 HB3 -0.03 0.01 0.05 -0.04 2.02 2.02 3dzdA1 GLN 237 HG2 -0.04 0.01 0.03 -0.04 2.40 2.36 3dzdA1 GLN 237 HG3 -0.08 -0.11 0.11 -0.04 2.39 2.27 3dzdA1 GLN 237 HE21 -0.02 0.09 -0.21 -0.04 6.97 6.79 3dzdA1 GLN 237 HE22 -0.05 -0.09 -0.08 -0.04 7.69 7.44 3dzdA1 ARG 238 H -0.02 -0.03 -0.45 -0.55 8.46 7.40 3dzdA1 ARG 238 HA -0.03 0.20 0.68 -0.75 4.34 4.44 3dzdA1 ARG 238 HB2 -0.02 0.05 0.06 -0.04 1.90 1.94 3dzdA1 ARG 238 HB3 -0.02 -0.07 0.08 -0.04 1.80 1.75 3dzdA1 ARG 238 HG2 -0.04 -0.00 -0.16 -0.04 1.67 1.43 3dzdA1 ARG 238 HG3 -0.04 0.03 0.03 -0.04 1.67 1.65 3dzdA1 ARG 238 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 3dzdA1 ARG 238 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3dzdA1 VAL 239 H -0.00 0.05 -0.07 -0.55 8.24 7.66 3dzdA1 VAL 239 HA 0.06 0.09 0.48 -0.75 4.13 4.01 3dzdA1 VAL 239 HB 0.02 0.12 0.08 -0.04 2.12 2.29 3dzdA1 VAL 239 HG13 0.09 0.01 -0.09 -0.04 0.97 0.95 3dzdA1 VAL 239 HG23 0.04 -0.02 0.13 -0.04 0.95 1.05 3dzdA1 GLN 240 H -0.05 0.66 -0.13 -0.55 8.47 8.41 3dzdA1 GLN 240 HA -0.10 0.05 0.30 -0.75 4.36 3.86 3dzdA1 GLN 240 HB2 -0.16 0.03 0.03 -0.04 2.15 2.00 3dzdA1 GLN 240 HB3 -0.32 -0.10 -0.04 -0.04 2.02 1.53 3dzdA1 GLN 240 HG2 -0.30 -0.02 -0.01 -0.04 2.40 2.04 3dzdA1 GLN 240 HG3 -0.11 0.27 -0.12 -0.04 2.39 2.39 3dzdA1 GLN 240 HE21 0.03 0.24 0.07 -0.04 6.97 7.27 3dzdA1 GLN 240 HE22 0.01 0.51 -0.01 -0.04 7.69 8.16 3dzdA1 ALA 241 H -0.05 0.23 -0.60 -0.55 8.40 7.44 3dzdA1 ALA 241 HA -0.04 -0.00 0.39 -0.75 4.34 3.94 3dzdA1 ALA 241 HB3 -0.03 0.06 0.10 -0.04 1.41 1.50 3dzdA1 LYS 242 H 0.00 0.41 -0.09 -0.55 8.42 8.19 3dzdA1 LYS 242 HA 0.03 0.04 0.46 -0.75 4.32 4.10 3dzdA1 LYS 242 HB2 0.10 0.02 0.20 -0.04 1.87 2.16 3dzdA1 LYS 242 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 3dzdA1 LYS 242 HG2 -0.12 -0.00 0.04 -0.04 1.46 1.34 3dzdA1 LYS 242 HG3 -0.06 0.15 0.10 -0.04 1.46 1.62 3dzdA1 LYS 242 HD2 -0.18 -0.02 -0.02 -0.04 1.69 1.43 3dzdA1 LYS 242 HD3 -0.12 -0.10 -0.05 -0.04 1.68 1.37 3dzdA1 LYS 242 HE2 -0.66 -0.01 -0.01 -0.04 2.99 2.27 3dzdA1 LYS 242 HE3 -1.25 -0.00 -0.00 -0.04 2.99 1.70 3dzdA1 LEU 243 H 0.09 0.81 -0.06 -0.55 8.37 8.66 3dzdA1 LEU 243 HA 0.05 0.02 0.38 -0.75 4.35 4.05 3dzdA1 LEU 243 HB2 0.01 -0.04 0.01 -0.04 1.64 1.58 3dzdA1 LEU 243 HB3 -0.01 0.08 0.06 -0.04 1.64 1.73 3dzdA1 LEU 243 HG -0.01 0.03 -0.21 -0.04 1.64 1.40 3dzdA1 LEU 243 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.75 3dzdA1 LEU 243 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 3dzdA1 LEU 244 H 0.01 0.48 -0.29 -0.55 8.37 8.02 3dzdA1 LEU 244 HA 0.01 0.01 0.39 -0.75 4.35 4.00 3dzdA1 LEU 244 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.66 3dzdA1 LEU 244 HB3 -0.00 0.24 0.21 -0.04 1.64 2.04 3dzdA1 LEU 244 HG 0.02 0.04 -0.27 -0.04 1.64 1.38 3dzdA1 LEU 244 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3dzdA1 LEU 244 HD23 0.00 -0.04 -0.05 -0.04 0.89 0.76 3dzdA1 ARG 245 H 0.04 0.48 -0.11 -0.55 8.46 8.32 3dzdA1 ARG 245 HA 0.04 -0.01 0.37 -0.75 4.34 3.98 3dzdA1 ARG 245 HB2 0.03 -0.02 0.13 -0.04 1.90 2.00 3dzdA1 ARG 245 HB3 0.06 0.14 0.15 -0.04 1.80 2.12 3dzdA1 ARG 245 HG2 0.06 0.05 -0.08 -0.04 1.67 1.66 3dzdA1 ARG 245 HG3 0.04 -0.04 0.10 -0.04 1.67 1.73 3dzdA1 ARG 245 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 3dzdA1 ARG 245 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 3dzdA1 VAL 246 H 0.09 0.36 -0.35 -0.55 8.24 7.79 3dzdA1 VAL 246 HA 0.12 0.18 0.66 -0.75 4.13 4.33 3dzdA1 VAL 246 HB 0.03 0.12 0.16 -0.04 2.12 2.39 3dzdA1 VAL 246 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.69 3dzdA1 VAL 246 HG23 0.19 0.04 -0.01 -0.04 0.95 1.14 3dzdA1 LEU 247 H 0.03 0.51 0.03 -0.55 8.37 8.39 3dzdA1 LEU 247 HA 0.02 0.05 0.44 -0.75 4.35 4.10 3dzdA1 LEU 247 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 3dzdA1 LEU 247 HB3 0.02 -0.00 0.06 -0.04 1.64 1.67 3dzdA1 LEU 247 HG 0.01 0.20 0.03 -0.04 1.64 1.83 3dzdA1 LEU 247 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 3dzdA1 LEU 247 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 3dzdA1 GLU 248 H 0.03 0.33 -0.35 -0.55 8.60 8.07 3dzdA1 GLU 248 HA 0.02 0.09 0.49 -0.75 4.29 4.14 3dzdA1 GLU 248 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 3dzdA1 GLU 248 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 3dzdA1 GLU 248 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.28 3dzdA1 GLU 248 HG3 0.02 0.07 -0.04 -0.04 2.34 2.35 3dzdA1 THR 249 H 0.05 0.39 -0.00 -0.55 8.28 8.16 3dzdA1 THR 249 HA 0.03 0.15 0.82 -0.75 4.39 4.64 3dzdA1 THR 249 HB 0.04 -0.07 0.09 -0.04 4.32 4.33 3dzdA1 THR 249 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 3dzdA1 GLY 250 H 0.06 0.60 0.07 -0.55 8.43 8.61 3dzdA1 GLY 250 HA2 0.06 0.06 0.37 -0.51 4.01 4.00 3dzdA1 GLY 250 HA3 0.04 0.07 0.56 -0.51 4.01 4.17 3dzdA1 SER 251 H 0.09 0.08 -0.23 -0.55 8.46 7.85 3dzdA1 SER 251 HA 0.10 0.21 0.79 -0.75 4.49 4.83 3dzdA1 SER 251 HB2 -0.02 -0.06 -0.02 -0.04 3.95 3.82 3dzdA1 SER 251 HB3 0.02 0.04 -0.16 -0.04 3.93 3.79 3dzdA1 PHE 252 H -0.14 0.57 0.34 -0.55 8.34 8.57 3dzdA1 PHE 252 HA 0.09 0.07 0.38 -0.75 4.62 4.41 3dzdA1 PHE 252 HB2 0.36 -0.05 0.15 -0.04 3.15 3.57 3dzdA1 PHE 252 HB3 0.15 0.09 -0.20 -0.04 3.06 3.06 3dzdA1 PHE 252 HD2 0.20 0.17 -0.26 -0.04 7.28 7.35 3dzdA1 PHE 252 HE2 0.06 0.09 -0.26 -0.04 7.38 7.22 3dzdA1 PHE 252 HZ 0.01 -0.09 -0.14 -0.04 7.32 7.05 3dzdA1 THR 253 H 0.41 0.22 0.17 -0.55 8.28 8.53 3dzdA1 THR 253 HA -0.13 0.25 0.79 -0.75 4.39 4.55 3dzdA1 THR 253 HB 0.02 0.06 -0.11 -0.04 4.32 4.24 3dzdA1 THR 253 HG23 -0.02 0.02 -0.43 -0.04 1.22 0.75 3dzdA1 ARG 254 H 0.07 0.05 0.03 -0.55 8.46 8.05 3dzdA1 ARG 254 HA 0.37 0.37 0.58 -0.75 4.34 4.91 3dzdA1 ARG 254 HB2 0.09 -0.16 -0.08 -0.04 1.90 1.71 3dzdA1 ARG 254 HB3 0.15 0.00 -0.16 -0.04 1.80 1.75 3dzdA1 ARG 254 HG2 0.26 0.29 0.04 -0.04 1.67 2.22 3dzdA1 ARG 254 HG3 0.08 -0.05 -0.03 -0.04 1.67 1.62 3dzdA1 ARG 254 HD2 0.05 -0.09 -0.17 -0.04 3.22 2.97 3dzdA1 ARG 254 HD3 0.07 0.04 -0.28 -0.04 3.22 3.00 3dzdA1 LEU 255 H 0.20 0.76 0.23 -0.55 8.37 9.01 3dzdA1 LEU 255 HA 0.02 0.09 0.72 -0.75 4.35 4.43 3dzdA1 LEU 255 HB2 0.18 -0.08 0.23 -0.04 1.64 1.94 3dzdA1 LEU 255 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 3dzdA1 LEU 255 HG 0.19 0.18 0.04 -0.04 1.64 2.00 3dzdA1 LEU 255 HD13 0.10 -0.04 -0.17 -0.04 0.93 0.78 3dzdA1 LEU 255 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 3dzdA1 GLY 256 H 0.01 0.27 0.13 -0.55 8.43 8.29 3dzdA1 GLY 256 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 3dzdA1 GLY 256 HA3 0.04 0.11 0.62 -0.51 4.01 4.27 3dzdA1 GLY 257 H 0.04 0.18 -0.54 -0.55 8.43 7.56 3dzdA1 GLY 257 HA2 0.02 0.19 0.78 -0.51 4.01 4.49 3dzdA1 GLY 257 HA3 0.03 -0.04 0.21 -0.51 4.01 3.69 3dzdA1 ASN 258 H -0.00 0.08 0.16 -0.55 8.53 8.22 3dzdA1 ASN 258 HA -0.01 0.25 0.84 -0.75 4.76 5.10 3dzdA1 ASN 258 HB2 -0.00 0.03 -0.10 -0.04 2.88 2.77 3dzdA1 ASN 258 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 3dzdA1 ASN 258 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.99 3dzdA1 ASN 258 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 3dzdA1 GLN 259 H -0.02 -0.05 0.06 -0.55 8.47 7.91 3dzdA1 GLN 259 HA -0.03 0.06 0.51 -0.75 4.36 4.15 3dzdA1 GLN 259 HB2 -0.02 -0.09 0.12 -0.04 2.15 2.12 3dzdA1 GLN 259 HB3 -0.05 0.01 0.04 -0.04 2.02 1.98 3dzdA1 GLN 259 HG2 -0.04 0.17 -0.05 -0.04 2.40 2.44 3dzdA1 GLN 259 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 3dzdA1 GLN 259 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 3dzdA1 GLN 259 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.64 3dzdA1 LYS 260 H -0.04 0.09 0.21 -0.55 8.42 8.12 3dzdA1 LYS 260 HA -0.09 0.14 0.47 -0.75 4.32 4.08 3dzdA1 LYS 260 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.93 3dzdA1 LYS 260 HB3 -0.04 -0.03 0.09 -0.04 1.79 1.77 3dzdA1 LYS 260 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.32 3dzdA1 LYS 260 HG3 -0.05 0.03 -0.08 -0.04 1.46 1.32 3dzdA1 LYS 260 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 3dzdA1 LYS 260 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3dzdA1 LYS 260 HE2 0.01 0.00 -0.13 -0.04 2.99 2.84 3dzdA1 LYS 260 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 3dzdA1 ILE 261 H -0.27 0.59 0.36 -0.55 8.25 8.38 3dzdA1 ILE 261 HA -0.15 0.16 1.01 -0.75 4.18 4.44 3dzdA1 ILE 261 HB -1.00 -0.05 0.02 -0.04 1.89 0.82 3dzdA1 ILE 261 HG12 -0.18 0.04 -0.38 -0.04 1.49 0.94 3dzdA1 ILE 261 HG13 -0.34 0.20 -0.12 -0.04 1.21 0.91 3dzdA1 ILE 261 HG23 -0.15 0.01 -0.16 -0.04 0.93 0.60 3dzdA1 ILE 261 HD13 -0.19 -0.03 -0.10 -0.04 0.88 0.51 3dzdA1 GLU 262 H -0.06 0.16 0.13 -0.55 8.60 8.29 3dzdA1 GLU 262 HA 0.01 0.25 0.97 -0.75 4.29 4.76 3dzdA1 GLU 262 HB2 -0.00 -0.06 0.14 -0.04 2.09 2.13 3dzdA1 GLU 262 HB3 0.01 0.13 0.05 -0.04 1.99 2.14 3dzdA1 GLU 262 HG2 -0.00 0.04 -0.08 -0.04 2.34 2.25 3dzdA1 GLU 262 HG3 -0.02 -0.07 -0.04 -0.04 2.34 2.16 3dzdA1 VAL 263 H 0.09 0.47 0.23 -0.55 8.24 8.48 3dzdA1 VAL 263 HA 0.06 0.21 0.99 -0.75 4.13 4.64 3dzdA1 VAL 263 HB 0.08 -0.01 -0.20 -0.04 2.12 1.95 3dzdA1 VAL 263 HG13 0.12 0.02 -0.19 -0.04 0.97 0.88 3dzdA1 VAL 263 HG23 0.27 -0.00 -0.27 -0.04 0.95 0.91 3dzdA1 ASP 264 H 0.04 0.13 0.03 -0.55 8.40 8.06 3dzdA1 ASP 264 HA 0.04 0.22 0.82 -0.75 4.63 4.95 3dzdA1 ASP 264 HB2 0.03 0.08 -0.04 -0.04 2.71 2.73 3dzdA1 ASP 264 HB3 0.03 -0.11 0.19 -0.04 2.70 2.77 3dzdA1 ILE 265 H 0.03 0.25 0.02 -0.55 8.25 8.00 3dzdA1 ILE 265 HA 0.03 0.37 0.98 -0.75 4.18 4.81 3dzdA1 ILE 265 HB -0.02 0.00 -0.17 -0.04 1.89 1.66 3dzdA1 ILE 265 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 3dzdA1 ILE 265 HG13 -0.01 0.00 -0.18 -0.04 1.21 0.98 3dzdA1 ILE 265 HG23 -0.01 0.02 -0.39 -0.04 0.93 0.50 3dzdA1 ILE 265 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 3dzdA1 ARG 266 H 0.05 0.68 0.32 -0.55 8.46 8.95 3dzdA1 ARG 266 HA 0.05 0.20 0.86 -0.75 4.34 4.70 3dzdA1 ARG 266 HB2 0.08 0.05 0.09 -0.04 1.90 2.08 3dzdA1 ARG 266 HB3 0.09 -0.10 0.09 -0.04 1.80 1.84 3dzdA1 ARG 266 HG2 0.07 0.10 0.01 -0.04 1.67 1.82 3dzdA1 ARG 266 HG3 0.08 0.18 0.01 -0.04 1.67 1.90 3dzdA1 ARG 266 HD2 0.10 -0.11 -0.24 -0.04 3.22 2.93 3dzdA1 ARG 266 HD3 0.08 -0.07 -0.46 -0.04 3.22 2.73 3dzdA1 VAL 267 H 0.04 0.27 0.07 -0.55 8.24 8.07 3dzdA1 VAL 267 HA 0.00 0.18 0.82 -0.75 4.13 4.38 3dzdA1 VAL 267 HB 0.02 0.02 0.16 -0.04 2.12 2.28 3dzdA1 VAL 267 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.72 3dzdA1 VAL 267 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 3dzdA1 ILE 268 H 0.05 0.73 0.40 -0.55 8.25 8.88 3dzdA1 ILE 268 HA 0.10 0.24 1.12 -0.75 4.18 4.88 3dzdA1 ILE 268 HB 0.24 -0.09 0.06 -0.04 1.89 2.05 3dzdA1 ILE 268 HG12 0.10 0.08 -0.12 -0.04 1.49 1.52 3dzdA1 ILE 268 HG13 0.10 0.04 -0.36 -0.04 1.21 0.95 3dzdA1 ILE 268 HG23 0.19 -0.03 -0.09 -0.04 0.93 0.96 3dzdA1 ILE 268 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.87 3dzdA1 SER 269 H 0.10 0.89 0.48 -0.55 8.46 9.39 3dzdA1 SER 269 HA -0.06 0.14 1.11 -0.75 4.49 4.92 3dzdA1 SER 269 HB2 0.02 0.08 0.09 -0.04 3.95 4.10 3dzdA1 SER 269 HB3 -0.01 -0.14 0.11 -0.04 3.93 3.85 3dzdA1 ALA 270 H -0.10 0.45 0.42 -0.55 8.40 8.62 3dzdA1 ALA 270 HA 0.08 0.39 1.07 -0.75 4.34 5.13 3dzdA1 ALA 270 HB3 0.18 -0.02 0.01 -0.04 1.41 1.54 3dzdA1 THR 271 H 0.03 0.79 0.46 -0.55 8.28 9.01 3dzdA1 THR 271 HA -0.02 -0.04 0.82 -0.75 4.39 4.38 3dzdA1 THR 271 HB -0.07 0.05 -0.14 -0.04 4.32 4.12 3dzdA1 THR 271 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.18 3dzdA1 ASN 272 H -0.01 0.10 0.17 -0.55 8.53 8.24 3dzdA1 ASN 272 HA 0.02 0.39 0.95 -0.75 4.76 5.37 3dzdA1 ASN 272 HB2 0.02 -0.06 0.29 -0.04 2.88 3.08 3dzdA1 ASN 272 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 3dzdA1 ASN 272 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 3dzdA1 ASN 272 HD22 0.02 -0.09 0.12 -0.04 7.74 7.74 3dzdA1 LYS 273 H -0.02 -0.01 -0.03 -0.55 8.42 7.80 3dzdA1 LYS 273 HA -0.01 0.25 0.81 -0.75 4.32 4.61 3dzdA1 LYS 273 HB2 -0.08 -0.06 -0.08 -0.04 1.87 1.61 3dzdA1 LYS 273 HB3 -0.05 0.05 -0.04 -0.04 1.79 1.71 3dzdA1 LYS 273 HG2 -0.02 0.12 -0.11 -0.04 1.46 1.41 3dzdA1 LYS 273 HG3 -0.03 -0.19 -0.08 -0.04 1.46 1.12 3dzdA1 LYS 273 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.52 3dzdA1 LYS 273 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.63 3dzdA1 LYS 273 HE2 -0.01 -0.13 -0.16 -0.04 2.99 2.65 3dzdA1 LYS 273 HE3 0.01 0.16 -0.12 -0.04 2.99 3.00 3dzdA1 ASN 274 H -0.03 0.23 0.04 -0.55 8.53 8.23 3dzdA1 ASN 274 HA -0.03 0.22 0.87 -0.75 4.76 5.07 3dzdA1 ASN 274 HB2 -0.01 0.11 0.06 -0.04 2.88 2.99 3dzdA1 ASN 274 HB3 -0.04 0.00 0.21 -0.04 2.79 2.92 3dzdA1 ASN 274 HD21 -0.03 0.06 -0.03 -0.04 7.03 6.99 3dzdA1 ASN 274 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.73 3dzdA1 LEU 275 H -0.09 0.34 -0.05 -0.55 8.37 8.02 3dzdA1 LEU 275 HA -0.23 0.03 0.09 -0.75 4.35 3.49 3dzdA1 LEU 275 HB2 -0.12 0.07 0.00 -0.04 1.64 1.56 3dzdA1 LEU 275 HB3 -0.45 0.07 -0.11 -0.04 1.64 1.12 3dzdA1 LEU 275 HG -0.21 -0.03 -0.10 -0.04 1.64 1.26 3dzdA1 LEU 275 HD13 -0.40 0.02 -0.13 -0.04 0.93 0.38 3dzdA1 LEU 275 HD23 -0.61 -0.02 -0.10 -0.04 0.89 0.12 3dzdA1 GLU 276 H -0.26 0.12 -0.25 -0.55 8.60 7.66 3dzdA1 GLU 276 HA -0.48 0.12 0.47 -0.75 4.29 3.65 3dzdA1 GLU 276 HB2 -0.14 -0.04 0.01 -0.04 2.09 1.88 3dzdA1 GLU 276 HB3 -0.12 0.06 -0.07 -0.04 1.99 1.82 3dzdA1 GLU 276 HG2 -0.24 0.04 0.02 -0.04 2.34 2.11 3dzdA1 GLU 276 HG3 -0.38 -0.01 -0.03 -0.04 2.34 1.88 3dzdA1 GLU 277 H -0.12 0.35 -0.28 -0.55 8.60 8.00 3dzdA1 GLU 277 HA -0.06 0.11 0.58 -0.75 4.29 4.17 3dzdA1 GLU 277 HB2 -0.05 0.11 0.11 -0.04 2.09 2.22 3dzdA1 GLU 277 HB3 -0.03 0.01 0.04 -0.04 1.99 1.97 3dzdA1 GLU 277 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.20 3dzdA1 GLU 277 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 3dzdA1 GLU 278 H -0.11 0.22 -0.15 -0.55 8.60 8.02 3dzdA1 GLU 278 HA -0.02 0.08 0.40 -0.75 4.29 4.01 3dzdA1 GLU 278 HB2 -0.10 0.10 -0.01 -0.04 2.09 2.03 3dzdA1 GLU 278 HB3 0.03 0.04 -0.14 -0.04 1.99 1.87 3dzdA1 GLU 278 HG2 -0.08 0.00 -0.17 -0.04 2.34 2.05 3dzdA1 GLU 278 HG3 -0.08 -0.02 -0.12 -0.04 2.34 2.09 3dzdA1 ILE 279 H -0.10 0.36 -0.40 -0.55 8.25 7.57 3dzdA1 ILE 279 HA 0.05 0.17 0.51 -0.75 4.18 4.15 3dzdA1 ILE 279 HB -0.11 0.13 0.11 -0.04 1.89 1.98 3dzdA1 ILE 279 HG12 0.08 0.12 -0.27 -0.04 1.49 1.38 3dzdA1 ILE 279 HG13 -0.07 0.03 -0.08 -0.04 1.21 1.05 3dzdA1 ILE 279 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3dzdA1 ILE 279 HD13 -0.37 -0.04 -0.06 -0.04 0.88 0.37 3dzdA1 LYS 280 H -0.04 0.28 -0.17 -0.55 8.42 7.94 3dzdA1 LYS 280 HA -0.00 0.06 0.46 -0.75 4.32 4.08 3dzdA1 LYS 280 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 3dzdA1 LYS 280 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 3dzdA1 LYS 280 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 3dzdA1 LYS 280 HG3 -0.02 0.04 0.11 -0.04 1.46 1.55 3dzdA1 LYS 280 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 3dzdA1 LYS 280 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3dzdA1 LYS 280 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3dzdA1 LYS 280 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 3dzdA1 LYS 281 H -0.01 0.33 -0.30 -0.55 8.42 7.89 3dzdA1 LYS 281 HA 0.00 0.09 0.45 -0.75 4.32 4.11 3dzdA1 LYS 281 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 3dzdA1 LYS 281 HB3 0.00 -0.02 0.12 -0.04 1.79 1.86 3dzdA1 LYS 281 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 3dzdA1 LYS 281 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 3dzdA1 LYS 281 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.51 3dzdA1 LYS 281 HD3 -0.01 -0.06 -0.16 -0.04 1.68 1.41 3dzdA1 LYS 281 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3dzdA1 LYS 281 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 3dzdA1 GLY 282 H 0.01 0.34 -0.98 -0.55 8.43 7.26 3dzdA1 GLY 282 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 3dzdA1 GLY 282 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 3dzdA1 ASN 283 H 0.04 0.73 -0.08 -0.55 8.53 8.68 3dzdA1 ASN 283 HA 0.04 0.17 0.86 -0.75 4.76 5.07 3dzdA1 ASN 283 HB2 0.05 -0.07 0.02 -0.04 2.88 2.85 3dzdA1 ASN 283 HB3 0.06 -0.02 0.14 -0.04 2.79 2.92 3dzdA1 ASN 283 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3dzdA1 ASN 283 HD22 0.02 -0.09 -0.02 -0.04 7.74 7.60 3dzdA1 PHE 284 H 0.10 0.23 -0.23 -0.55 8.34 7.89 3dzdA1 PHE 284 HA -0.00 0.08 0.49 -0.75 4.62 4.43 3dzdA1 PHE 284 HB2 -0.02 0.07 -0.43 -0.04 3.15 2.73 3dzdA1 PHE 284 HB3 -0.05 -0.05 -0.24 -0.04 3.06 2.67 3dzdA1 PHE 284 HD2 0.00 0.15 -0.12 -0.04 7.28 7.27 3dzdA1 PHE 284 HE2 0.05 0.09 -0.22 -0.04 7.38 7.26 3dzdA1 PHE 284 HZ 0.02 0.03 -0.18 -0.04 7.32 7.15 3dzdA1 ARG 285 H -0.53 0.15 0.04 -0.55 8.46 7.55 3dzdA1 ARG 285 HA -0.04 0.10 0.39 -0.75 4.34 4.04 3dzdA1 ARG 285 HB2 -0.22 -0.04 0.03 -0.04 1.90 1.63 3dzdA1 ARG 285 HB3 -0.06 -0.04 0.04 -0.04 1.80 1.69 3dzdA1 ARG 285 HG2 -0.11 0.08 0.00 -0.04 1.67 1.60 3dzdA1 ARG 285 HG3 -0.27 -0.00 0.02 -0.04 1.67 1.37 3dzdA1 ARG 285 HD2 -0.10 0.06 -0.15 -0.04 3.22 2.99 3dzdA1 ARG 285 HD3 -0.14 0.06 -0.31 -0.04 3.22 2.79 3dzdA1 GLU 286 H 0.05 0.19 0.21 -0.55 8.60 8.51 3dzdA1 GLU 286 HA 0.11 0.13 0.41 -0.75 4.29 4.19 3dzdA1 GLU 286 HB2 0.08 0.09 0.14 -0.04 2.09 2.36 3dzdA1 GLU 286 HB3 0.11 -0.01 0.13 -0.04 1.99 2.18 3dzdA1 GLU 286 HG2 0.40 -0.01 -0.12 -0.04 2.34 2.57 3dzdA1 GLU 286 HG3 0.19 0.01 0.03 -0.04 2.34 2.53 3dzdA1 ASP 287 H 0.09 0.08 -0.01 -0.55 8.40 8.02 3dzdA1 ASP 287 HA 0.21 0.15 0.39 -0.75 4.63 4.62 3dzdA1 ASP 287 HB2 0.07 0.11 0.00 -0.04 2.71 2.85 3dzdA1 ASP 287 HB3 0.08 0.04 0.07 -0.04 2.70 2.84 3dzdA1 LEU 288 H 0.05 -0.01 -0.42 -0.55 8.37 7.45 3dzdA1 LEU 288 HA 0.05 0.16 0.38 -0.75 4.35 4.18 3dzdA1 LEU 288 HB2 -0.06 0.03 0.00 -0.04 1.64 1.57 3dzdA1 LEU 288 HB3 -0.13 -0.01 -0.04 -0.04 1.64 1.43 3dzdA1 LEU 288 HG 0.14 0.02 -0.39 -0.04 1.64 1.37 3dzdA1 LEU 288 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 3dzdA1 LEU 288 HD23 -0.44 0.00 -0.05 -0.04 0.89 0.36 3dzdA1 TYR 289 H 0.26 0.26 -0.39 -0.55 8.29 7.88 3dzdA1 TYR 289 HA 0.17 0.01 0.28 -0.75 4.56 4.28 3dzdA1 TYR 289 HB2 0.16 0.00 -0.03 -0.04 3.06 3.15 3dzdA1 TYR 289 HB3 -0.17 0.15 0.12 -0.04 2.98 3.05 3dzdA1 TYR 289 HD2 -0.89 0.01 -0.13 -0.04 7.15 6.09 3dzdA1 TYR 289 HE2 -0.30 -0.02 -0.12 -0.04 6.85 6.37 3dzdA1 TYR 290 H 0.09 0.41 -0.16 -0.55 8.29 8.07 3dzdA1 TYR 290 HA -0.23 0.06 0.30 -0.75 4.56 3.93 3dzdA1 TYR 290 HB2 0.05 0.04 0.06 -0.04 3.06 3.17 3dzdA1 TYR 290 HB3 -0.01 0.04 -0.01 -0.04 2.98 2.96 3dzdA1 TYR 290 HD2 0.07 0.07 -0.04 -0.04 7.15 7.21 3dzdA1 TYR 290 HE2 0.16 -0.03 -0.04 -0.04 6.85 6.90 3dzdA1 ARG 291 H 0.08 0.25 -0.47 -0.55 8.46 7.77 3dzdA1 ARG 291 HA 0.02 0.06 0.47 -0.75 4.34 4.13 3dzdA1 ARG 291 HB2 0.04 0.06 0.15 -0.04 1.90 2.11 3dzdA1 ARG 291 HB3 0.02 0.00 -0.01 -0.04 1.80 1.77 3dzdA1 ARG 291 HG2 0.05 -0.03 0.03 -0.04 1.67 1.68 3dzdA1 ARG 291 HG3 0.04 -0.10 -0.04 -0.04 1.67 1.54 3dzdA1 ARG 291 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 3dzdA1 ARG 291 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 3dzdA1 LEU 292 H -0.04 0.39 -0.30 -0.55 8.37 7.87 3dzdA1 LEU 292 HA -0.01 0.11 0.35 -0.75 4.35 4.04 3dzdA1 LEU 292 HB2 -0.02 0.06 0.03 -0.04 1.64 1.68 3dzdA1 LEU 292 HB3 -0.00 -0.10 -0.04 -0.04 1.64 1.46 3dzdA1 LEU 292 HG 0.06 0.12 -0.04 -0.04 1.64 1.74 3dzdA1 LEU 292 HD13 0.18 -0.06 -0.13 -0.04 0.93 0.89 3dzdA1 LEU 292 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 3dzdA1 SER 293 H -0.17 0.26 -0.51 -0.55 8.46 7.50 3dzdA1 SER 293 HA -0.08 0.23 0.84 -0.75 4.49 4.73 3dzdA1 SER 293 HB2 -0.22 -0.07 0.03 -0.04 3.95 3.65 3dzdA1 SER 293 HB3 -0.41 -0.12 -0.18 -0.04 3.93 3.18 3dzdA1 VAL 294 H -0.10 0.24 -0.20 -0.55 8.24 7.63 3dzdA1 VAL 294 HA -0.15 -0.02 0.49 -0.75 4.13 3.69 3dzdA1 VAL 294 HB -0.25 0.14 0.08 -0.04 2.12 2.04 3dzdA1 VAL 294 HG13 -0.53 -0.03 -0.04 -0.04 0.97 0.33 3dzdA1 VAL 294 HG23 -0.10 0.02 0.11 -0.04 0.95 0.93 3dzdA1 PHE 295 H -0.02 0.53 -0.03 -0.55 8.34 8.27 3dzdA1 PHE 295 HA 0.01 0.13 0.71 -0.75 4.62 4.72 3dzdA1 PHE 295 HB2 0.01 0.08 -0.01 -0.04 3.15 3.19 3dzdA1 PHE 295 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 3dzdA1 PHE 295 HD2 0.01 0.06 -0.03 -0.04 7.28 7.28 3dzdA1 PHE 295 HE2 0.02 -0.05 -0.00 -0.04 7.38 7.30 3dzdA1 PHE 295 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.26 3dzdA1 GLN 296 H 0.19 0.22 0.16 -0.55 8.47 8.49 3dzdA1 GLN 296 HA 0.09 0.26 1.05 -0.75 4.36 5.01 3dzdA1 GLN 296 HB2 0.09 -0.05 -0.00 -0.04 2.15 2.15 3dzdA1 GLN 296 HB3 0.09 -0.06 0.06 -0.04 2.02 2.06 3dzdA1 GLN 296 HG2 0.01 0.06 -0.07 -0.04 2.40 2.37 3dzdA1 GLN 296 HG3 0.04 0.14 -0.33 -0.04 2.39 2.20 3dzdA1 GLN 296 HE21 0.11 -0.13 -0.06 -0.04 6.97 6.86 3dzdA1 GLN 296 HE22 0.08 0.06 -0.03 -0.04 7.69 7.75 3dzdA1 ILE 297 H 0.08 0.60 0.39 -0.55 8.25 8.76 3dzdA1 ILE 297 HA 0.08 0.14 0.71 -0.75 4.18 4.36 3dzdA1 ILE 297 HB 0.03 -0.06 0.03 -0.04 1.89 1.84 3dzdA1 ILE 297 HG12 0.01 0.06 -0.03 -0.04 1.49 1.49 3dzdA1 ILE 297 HG13 0.04 -0.03 -0.68 -0.04 1.21 0.50 3dzdA1 ILE 297 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.73 3dzdA1 ILE 297 HD13 -0.03 0.00 -0.16 -0.04 0.88 0.66 3dzdA1 TYR 298 H 0.17 0.23 0.13 -0.55 8.29 8.26 3dzdA1 TYR 298 HA 0.03 0.22 1.04 -0.75 4.56 5.10 3dzdA1 TYR 298 HB2 0.03 -0.03 -0.01 -0.04 3.06 3.02 3dzdA1 TYR 298 HB3 0.03 0.00 0.13 -0.04 2.98 3.10 3dzdA1 TYR 298 HD2 0.02 -0.03 -0.12 -0.04 7.15 6.98 3dzdA1 TYR 298 HE2 0.01 -0.06 -0.12 -0.04 6.85 6.64 3dzdA1 LEU 299 H -0.30 0.67 0.28 -0.55 8.37 8.47 3dzdA1 LEU 299 HA -0.16 0.19 0.89 -0.75 4.35 4.52 3dzdA1 LEU 299 HB2 -0.17 -0.12 0.11 -0.04 1.64 1.42 3dzdA1 LEU 299 HB3 -0.09 0.11 -0.02 -0.04 1.64 1.60 3dzdA1 LEU 299 HG -0.07 0.01 -0.15 -0.04 1.64 1.39 3dzdA1 LEU 299 HD13 -0.05 0.00 -0.33 -0.04 0.93 0.51 3dzdA1 LEU 299 HD23 0.00 0.02 -0.19 -0.04 0.89 0.69 3dzdA1 PRO 300 HA -0.22 0.06 0.42 -0.51 4.44 4.19 3dzdA1 PRO 300 HB2 -0.07 0.10 -0.12 -0.04 2.28 2.15 3dzdA1 PRO 300 HB3 0.05 0.02 0.07 -0.04 2.02 2.11 3dzdA1 PRO 300 HG2 -0.06 -0.04 -0.03 -0.04 2.03 1.85 3dzdA1 PRO 300 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 3dzdA1 PRO 300 HD2 -0.08 0.07 0.13 -0.04 3.68 3.75 3dzdA1 PRO 300 HD3 -0.08 0.33 0.26 -0.04 3.65 4.12 3dzdA1 PRO 301 HA -0.01 0.05 0.51 -0.51 4.44 4.48 3dzdA1 PRO 301 HB2 0.04 -0.06 -0.01 -0.04 2.28 2.21 3dzdA1 PRO 301 HB3 0.05 0.07 0.16 -0.04 2.02 2.26 3dzdA1 PRO 301 HG2 0.06 0.08 0.08 -0.04 2.03 2.21 3dzdA1 PRO 301 HG3 0.05 0.03 0.13 -0.04 2.03 2.19 3dzdA1 PRO 301 HD2 0.06 0.11 0.19 -0.04 3.68 3.99 3dzdA1 PRO 301 HD3 0.08 0.16 0.23 -0.04 3.65 4.07 3dzdA1 LEU 302 H 0.02 0.14 0.19 -0.55 8.37 8.18 3dzdA1 LEU 302 HA -0.05 0.11 0.40 -0.75 4.35 4.06 3dzdA1 LEU 302 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.60 3dzdA1 LEU 302 HB3 0.03 0.03 0.16 -0.04 1.64 1.82 3dzdA1 LEU 302 HG -0.25 0.10 -0.25 -0.04 1.64 1.20 3dzdA1 LEU 302 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.67 3dzdA1 LEU 302 HD23 -0.69 -0.01 -0.16 -0.04 0.89 -0.00 3dzdA1 ARG 303 H 0.12 0.13 -0.14 -0.55 8.46 8.02 3dzdA1 ARG 303 HA 0.17 0.14 0.40 -0.75 4.34 4.30 3dzdA1 ARG 303 HB2 0.10 0.05 0.16 -0.04 1.90 2.17 3dzdA1 ARG 303 HB3 0.20 0.25 0.16 -0.04 1.80 2.36 3dzdA1 ARG 303 HG2 0.07 -0.18 -0.06 -0.04 1.67 1.46 3dzdA1 ARG 303 HG3 0.05 0.00 -0.22 -0.04 1.67 1.46 3dzdA1 ARG 303 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 3dzdA1 ARG 303 HD3 0.08 0.27 0.09 -0.04 3.22 3.62 3dzdA1 GLU 304 H -0.01 0.43 -0.71 -0.55 8.60 7.76 3dzdA1 GLU 304 HA -0.02 0.19 0.88 -0.75 4.29 4.59 3dzdA1 GLU 304 HB2 -0.03 0.15 0.02 -0.04 2.09 2.19 3dzdA1 GLU 304 HB3 -0.06 -0.04 0.17 -0.04 1.99 2.01 3dzdA1 GLU 304 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 3dzdA1 GLU 304 HG3 0.03 -0.07 -0.10 -0.04 2.34 2.16 3dzdA1 ARG 305 H -0.06 0.47 -0.23 -0.55 8.46 8.09 3dzdA1 ARG 305 HA -0.57 0.16 0.75 -0.75 4.34 3.92 3dzdA1 ARG 305 HB2 -0.08 0.16 0.13 -0.04 1.90 2.06 3dzdA1 ARG 305 HB3 -0.09 -0.19 0.21 -0.04 1.80 1.68 3dzdA1 ARG 305 HG2 -0.18 -0.01 -0.22 -0.04 1.67 1.22 3dzdA1 ARG 305 HG3 -0.10 0.24 -0.09 -0.04 1.67 1.69 3dzdA1 ARG 305 HD2 -0.08 -0.07 -0.00 -0.04 3.22 3.03 3dzdA1 ARG 305 HD3 -0.09 -0.08 -0.00 -0.04 3.22 3.01 3dzdA1 GLY 306 H -0.00 0.23 -0.25 -0.55 8.43 7.86 3dzdA1 GLY 306 HA2 0.09 0.14 0.31 -0.51 4.01 4.04 3dzdA1 GLY 306 HA3 0.18 -0.02 0.39 -0.51 4.01 4.06 3dzdA1 LYS 307 H 0.07 0.17 0.26 -0.55 8.42 8.36 3dzdA1 LYS 307 HA 0.04 0.20 0.61 -0.75 4.32 4.42 3dzdA1 LYS 307 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 3dzdA1 LYS 307 HB3 0.02 -0.02 0.18 -0.04 1.79 1.92 3dzdA1 LYS 307 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 3dzdA1 LYS 307 HG3 0.04 0.02 -0.11 -0.04 1.46 1.37 3dzdA1 LYS 307 HD2 0.03 0.05 -0.01 -0.04 1.69 1.71 3dzdA1 LYS 307 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 3dzdA1 LYS 307 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 3dzdA1 LYS 307 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 3dzdA1 ASP 308 H 0.02 0.59 -0.16 -0.55 8.40 8.31 3dzdA1 ASP 308 HA -0.05 -0.02 0.54 -0.75 4.63 4.35 3dzdA1 ASP 308 HB2 -0.04 0.17 0.10 -0.04 2.71 2.89 3dzdA1 ASP 308 HB3 -0.08 0.06 0.03 -0.04 2.70 2.66 3dzdA1 VAL 309 H -0.01 0.29 -0.42 -0.55 8.24 7.55 3dzdA1 VAL 309 HA -0.15 0.03 0.30 -0.75 4.13 3.55 3dzdA1 VAL 309 HB -0.07 0.04 0.00 -0.04 2.12 2.05 3dzdA1 VAL 309 HG13 0.09 0.07 0.03 -0.04 0.97 1.12 3dzdA1 VAL 309 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.85 3dzdA1 ILE 310 H 0.01 0.24 -0.24 -0.55 8.25 7.71 3dzdA1 ILE 310 HA 0.04 0.09 0.54 -0.75 4.18 4.10 3dzdA1 ILE 310 HB 0.02 0.10 0.12 -0.04 1.89 2.09 3dzdA1 ILE 310 HG12 0.05 -0.03 0.08 -0.04 1.49 1.55 3dzdA1 ILE 310 HG13 0.05 0.02 0.03 -0.04 1.21 1.26 3dzdA1 ILE 310 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 3dzdA1 ILE 310 HD13 0.09 0.03 -0.05 -0.04 0.88 0.91 3dzdA1 LEU 311 H -0.03 0.35 -0.06 -0.55 8.37 8.09 3dzdA1 LEU 311 HA -0.03 0.06 0.40 -0.75 4.35 4.03 3dzdA1 LEU 311 HB2 -0.09 0.06 0.17 -0.04 1.64 1.74 3dzdA1 LEU 311 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.47 3dzdA1 LEU 311 HG -0.04 0.09 0.04 -0.04 1.64 1.69 3dzdA1 LEU 311 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.77 3dzdA1 LEU 311 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 3dzdA1 LEU 312 H -0.08 0.67 -0.18 -0.55 8.37 8.24 3dzdA1 LEU 312 HA -0.25 0.02 0.37 -0.75 4.35 3.73 3dzdA1 LEU 312 HB2 -0.07 0.11 0.10 -0.04 1.64 1.74 3dzdA1 LEU 312 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.56 3dzdA1 LEU 312 HG -0.15 -0.01 -0.02 -0.04 1.64 1.41 3dzdA1 LEU 312 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 3dzdA1 LEU 312 HD23 -0.24 0.01 0.00 -0.04 0.89 0.62 3dzdA1 ALA 313 H 0.01 0.45 -0.23 -0.55 8.40 8.08 3dzdA1 ALA 313 HA 0.19 0.01 0.39 -0.75 4.34 4.17 3dzdA1 ALA 313 HB3 0.08 0.04 0.10 -0.04 1.41 1.58 3dzdA1 GLU 314 H 0.02 0.62 -0.17 -0.55 8.60 8.53 3dzdA1 GLU 314 HA 0.04 0.02 0.42 -0.75 4.29 4.02 3dzdA1 GLU 314 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 3dzdA1 GLU 314 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 3dzdA1 GLU 314 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 3dzdA1 GLU 314 HG3 0.03 0.05 0.07 -0.04 2.34 2.45 3dzdA1 TYR 315 H 0.01 0.42 -0.24 -0.55 8.29 7.92 3dzdA1 TYR 315 HA -0.16 0.04 0.44 -0.75 4.56 4.13 3dzdA1 TYR 315 HB2 -0.24 -0.01 0.09 -0.04 3.06 2.86 3dzdA1 TYR 315 HB3 -0.45 0.08 0.21 -0.04 2.98 2.78 3dzdA1 TYR 315 HD2 -0.92 0.03 -0.05 -0.04 7.15 6.17 3dzdA1 TYR 315 HE2 -0.25 0.00 -0.04 -0.04 6.85 6.52 3dzdA1 PHE 316 H -0.07 0.56 -0.13 -0.55 8.34 8.15 3dzdA1 PHE 316 HA -0.56 0.04 0.52 -0.75 4.62 3.87 3dzdA1 PHE 316 HB2 0.04 0.08 0.12 -0.04 3.15 3.34 3dzdA1 PHE 316 HB3 0.10 -0.03 -0.01 -0.04 3.06 3.08 3dzdA1 PHE 316 HD2 -0.16 0.01 -0.11 -0.04 7.28 6.97 3dzdA1 PHE 316 HE2 0.07 -0.03 -0.04 -0.04 7.38 7.34 3dzdA1 PHE 316 HZ 0.07 -0.05 -0.03 -0.04 7.32 7.27 3dzdA1 LEU 317 H 0.08 0.70 -0.04 -0.55 8.37 8.56 3dzdA1 LEU 317 HA 0.08 0.01 0.36 -0.75 4.35 4.05 3dzdA1 LEU 317 HB2 0.06 -0.00 0.07 -0.04 1.64 1.73 3dzdA1 LEU 317 HB3 0.03 0.05 0.12 -0.04 1.64 1.79 3dzdA1 LEU 317 HG -0.07 0.08 -0.18 -0.04 1.64 1.43 3dzdA1 LEU 317 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 3dzdA1 LEU 317 HD23 0.03 -0.02 -0.40 -0.04 0.89 0.45 3dzdA1 LYS 318 H -0.06 0.49 -0.26 -0.55 8.42 8.03 3dzdA1 LYS 318 HA 0.10 0.05 0.49 -0.75 4.32 4.21 3dzdA1 LYS 318 HB2 -0.07 0.13 0.18 -0.04 1.87 2.08 3dzdA1 LYS 318 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.67 3dzdA1 LYS 318 HG2 0.05 -0.05 0.03 -0.04 1.46 1.45 3dzdA1 LYS 318 HG3 0.25 -0.04 0.05 -0.04 1.46 1.68 3dzdA1 LYS 318 HD2 0.18 -0.05 -0.03 -0.04 1.69 1.74 3dzdA1 LYS 318 HD3 0.05 0.37 0.16 -0.04 1.68 2.21 3dzdA1 LYS 318 HE2 0.10 0.07 0.13 -0.04 2.99 3.25 3dzdA1 LYS 318 HE3 0.06 -0.09 0.04 -0.04 2.99 2.96 3dzdA1 LYS 319 H -0.35 0.46 -0.11 -0.55 8.42 7.87 3dzdA1 LYS 319 HA -0.24 0.02 0.32 -0.75 4.32 3.67 3dzdA1 LYS 319 HB2 -0.61 -0.00 0.15 -0.04 1.87 1.36 3dzdA1 LYS 319 HB3 -0.73 0.06 0.22 -0.04 1.79 1.31 3dzdA1 LYS 319 HG2 -0.75 -0.01 -0.20 -0.04 1.46 0.46 3dzdA1 LYS 319 HG3 -0.32 -0.02 0.03 -0.04 1.46 1.11 3dzdA1 LYS 319 HD2 -0.26 -0.00 0.01 -0.04 1.69 1.40 3dzdA1 LYS 319 HD3 -0.56 -0.01 -0.00 -0.04 1.68 1.07 3dzdA1 LYS 319 HE2 -0.11 0.02 -0.03 -0.04 2.99 2.83 3dzdA1 LYS 319 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 3dzdA1 PHE 320 H -0.30 0.56 -0.26 -0.55 8.34 7.79 3dzdA1 PHE 320 HA -0.55 0.07 0.56 -0.75 4.62 3.95 3dzdA1 PHE 320 HB2 -0.18 0.10 0.07 -0.04 3.15 3.09 3dzdA1 PHE 320 HB3 -0.44 -0.01 -0.03 -0.04 3.06 2.54 3dzdA1 PHE 320 HD2 -0.29 0.02 -0.15 -0.04 7.28 6.82 3dzdA1 PHE 320 HE2 -0.11 -0.01 -0.04 -0.04 7.38 7.18 3dzdA1 PHE 320 HZ -0.09 -0.06 -0.05 -0.04 7.32 7.07 3dzdA1 ALA 321 H -0.11 0.56 -0.01 -0.55 8.40 8.29 3dzdA1 ALA 321 HA -0.14 -0.03 0.35 -0.75 4.34 3.77 3dzdA1 ALA 321 HB3 -0.69 0.02 0.06 -0.04 1.41 0.76 3dzdA1 LYS 322 H -0.02 0.56 -0.29 -0.55 8.42 8.12 3dzdA1 LYS 322 HA 0.19 0.04 0.50 -0.75 4.32 4.30 3dzdA1 LYS 322 HB2 0.12 0.16 0.11 -0.04 1.87 2.21 3dzdA1 LYS 322 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 3dzdA1 LYS 322 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 3dzdA1 LYS 322 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 3dzdA1 LYS 322 HD2 0.19 0.02 0.02 -0.04 1.69 1.88 3dzdA1 LYS 322 HD3 0.10 -0.02 -0.00 -0.04 1.68 1.72 3dzdA1 LYS 322 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.84 3dzdA1 LYS 322 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3dzdA1 GLU 323 H -0.09 0.27 -0.25 -0.55 8.60 7.99 3dzdA1 GLU 323 HA 0.04 0.04 0.38 -0.75 4.29 4.00 3dzdA1 GLU 323 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 3dzdA1 GLU 323 HB3 -0.22 0.04 0.25 -0.04 1.99 2.01 3dzdA1 GLU 323 HG2 0.27 0.01 -0.12 -0.04 2.34 2.45 3dzdA1 GLU 323 HG3 0.10 -0.04 0.09 -0.04 2.34 2.45 3dzdA1 TYR 324 H -0.02 0.74 -0.08 -0.55 8.29 8.38 3dzdA1 TYR 324 HA 0.02 0.14 0.84 -0.75 4.56 4.81 3dzdA1 TYR 324 HB2 0.00 0.01 -0.03 -0.04 3.06 3.01 3dzdA1 TYR 324 HB3 -0.01 -0.02 0.12 -0.04 2.98 3.04 3dzdA1 TYR 324 HD2 -0.01 0.10 -0.33 -0.04 7.15 6.86 3dzdA1 TYR 324 HE2 -0.14 -0.02 -0.04 -0.04 6.85 6.60 3dzdA1 LYS 325 H 0.11 0.27 -0.56 -0.55 8.42 7.69 3dzdA1 LYS 325 HA 0.08 0.09 0.33 -0.75 4.32 4.07 3dzdA1 LYS 325 HB2 0.06 0.04 -0.01 -0.04 1.87 1.92 3dzdA1 LYS 325 HB3 0.06 -0.07 0.15 -0.04 1.79 1.88 3dzdA1 LYS 325 HG2 0.06 0.03 0.03 -0.04 1.46 1.54 3dzdA1 LYS 325 HG3 0.08 0.03 -0.16 -0.04 1.46 1.37 3dzdA1 LYS 325 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 3dzdA1 LYS 325 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 3dzdA1 LYS 325 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 3dzdA1 LYS 325 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 3dzdA1 LYS 326 H 0.02 0.56 -0.02 -0.55 8.42 8.42 3dzdA1 LYS 326 HA 0.02 0.21 1.02 -0.75 4.32 4.81 3dzdA1 LYS 326 HB2 -0.08 -0.12 0.05 -0.04 1.87 1.68 3dzdA1 LYS 326 HB3 -0.04 -0.11 0.10 -0.04 1.79 1.70 3dzdA1 LYS 326 HG2 0.10 0.03 -0.19 -0.04 1.46 1.35 3dzdA1 LYS 326 HG3 0.04 0.23 0.03 -0.04 1.46 1.72 3dzdA1 LYS 326 HD2 0.02 -0.12 0.05 -0.04 1.69 1.59 3dzdA1 LYS 326 HD3 0.04 0.24 -0.22 -0.04 1.68 1.71 3dzdA1 LYS 326 HE2 0.02 -0.08 0.03 -0.04 2.99 2.92 3dzdA1 LYS 326 HE3 0.05 -0.02 0.04 -0.04 2.99 3.02 3dzdA1 ASN 327 H -0.01 0.24 0.07 -0.55 8.53 8.28 3dzdA1 ASN 327 HA 0.17 0.19 0.89 -0.75 4.76 5.26 3dzdA1 ASN 327 HB2 0.08 0.03 -0.03 -0.04 2.88 2.91 3dzdA1 ASN 327 HB3 0.05 0.03 0.22 -0.04 2.79 3.05 3dzdA1 ASN 327 HD21 0.07 -0.05 0.03 -0.04 7.03 7.04 3dzdA1 ASN 327 HD22 0.06 0.01 0.03 -0.04 7.74 7.79 3dzdA1 CYS 328 H -0.37 0.23 -0.35 -0.55 8.50 7.46 3dzdA1 CYS 328 HA -0.01 0.48 0.84 -0.75 4.58 5.14 3dzdA1 CYS 328 HB2 -0.06 -0.14 -0.15 -0.04 2.97 2.58 3dzdA1 CYS 328 HB3 -0.05 0.06 -0.45 -0.04 2.97 2.49 3dzdA1 PHE 329 H 0.16 0.19 0.08 -0.55 8.34 8.22 3dzdA1 PHE 329 HA 0.01 0.27 0.78 -0.75 4.62 4.92 3dzdA1 PHE 329 HB2 0.00 0.00 0.02 -0.04 3.15 3.13 3dzdA1 PHE 329 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.06 3dzdA1 PHE 329 HD2 -0.01 -0.03 -0.08 -0.04 7.28 7.12 3dzdA1 PHE 329 HE2 -0.02 0.07 0.00 -0.04 7.38 7.40 3dzdA1 PHE 329 HZ -0.01 0.08 -0.17 -0.04 7.32 7.17 3dzdA1 GLU 330 H 0.08 0.10 0.07 -0.55 8.60 8.30 3dzdA1 GLU 330 HA 0.07 0.25 1.07 -0.75 4.29 4.93 3dzdA1 GLU 330 HB2 0.05 0.06 -0.00 -0.04 2.09 2.15 3dzdA1 GLU 330 HB3 0.07 0.04 -0.06 -0.04 1.99 1.99 3dzdA1 GLU 330 HG2 0.06 0.01 0.05 -0.04 2.34 2.42 3dzdA1 GLU 330 HG3 0.04 -0.08 -0.11 -0.04 2.34 2.15 3dzdA1 LEU 331 H 0.05 0.18 0.11 -0.55 8.37 8.16 3dzdA1 LEU 331 HA 0.04 0.16 0.82 -0.75 4.35 4.62 3dzdA1 LEU 331 HB2 0.05 -0.03 0.09 -0.04 1.64 1.72 3dzdA1 LEU 331 HB3 0.06 0.01 -0.03 -0.04 1.64 1.64 3dzdA1 LEU 331 HG 0.05 0.01 -0.10 -0.04 1.64 1.56 3dzdA1 LEU 331 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.82 3dzdA1 LEU 331 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 3dzdA1 SER 332 H 0.03 0.47 0.21 -0.55 8.46 8.63 3dzdA1 SER 332 HA 0.03 0.11 0.42 -0.75 4.49 4.30 3dzdA1 SER 332 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 3dzdA1 SER 332 HB3 0.02 0.22 0.09 -0.04 3.93 4.22 3dzdA1 GLU 333 H 0.03 0.19 0.18 -0.55 8.60 8.46 3dzdA1 GLU 333 HA 0.04 0.13 0.49 -0.75 4.29 4.20 3dzdA1 GLU 333 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 3dzdA1 GLU 333 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 3dzdA1 GLU 333 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 3dzdA1 GLU 333 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 3dzdA1 GLU 334 H 0.03 0.06 -0.14 -0.55 8.60 8.00 3dzdA1 GLU 334 HA 0.05 0.13 0.41 -0.75 4.29 4.13 3dzdA1 GLU 334 HB2 0.02 -0.08 0.09 -0.04 2.09 2.08 3dzdA1 GLU 334 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 3dzdA1 GLU 334 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 3dzdA1 GLU 334 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 3dzdA1 THR 335 H 0.05 0.03 -0.30 -0.55 8.28 7.50 3dzdA1 THR 335 HA 0.08 0.06 0.34 -0.75 4.39 4.12 3dzdA1 THR 335 HB 0.06 0.14 0.08 -0.04 4.32 4.56 3dzdA1 THR 335 HG23 0.10 0.01 -0.22 -0.04 1.22 1.08 3dzdA1 LYS 336 H 0.08 0.45 -0.22 -0.55 8.42 8.18 3dzdA1 LYS 336 HA 0.12 -0.02 0.33 -0.75 4.32 3.99 3dzdA1 LYS 336 HB2 0.06 0.11 0.13 -0.04 1.87 2.14 3dzdA1 LYS 336 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.77 3dzdA1 LYS 336 HG2 0.06 -0.07 0.00 -0.04 1.46 1.42 3dzdA1 LYS 336 HG3 0.06 0.08 -0.05 -0.04 1.46 1.51 3dzdA1 LYS 336 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 3dzdA1 LYS 336 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 3dzdA1 LYS 336 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 3dzdA1 LYS 336 HE3 0.04 0.14 -0.06 -0.04 2.99 3.07 3dzdA1 GLU 337 H 0.09 0.41 -0.23 -0.55 8.60 8.32 3dzdA1 GLU 337 HA 0.07 0.00 0.40 -0.75 4.29 4.01 3dzdA1 GLU 337 HB2 0.06 -0.02 0.13 -0.04 2.09 2.22 3dzdA1 GLU 337 HB3 0.08 0.10 0.12 -0.04 1.99 2.26 3dzdA1 GLU 337 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.29 3dzdA1 GLU 337 HG3 0.04 0.06 -0.05 -0.04 2.34 2.35 3dzdA1 TYR 338 H 0.21 0.38 -0.16 -0.55 8.29 8.17 3dzdA1 TYR 338 HA 0.02 0.01 0.35 -0.75 4.56 4.18 3dzdA1 TYR 338 HB2 0.03 -0.04 0.08 -0.04 3.06 3.08 3dzdA1 TYR 338 HB3 0.06 0.06 0.15 -0.04 2.98 3.21 3dzdA1 TYR 338 HD2 0.05 -0.01 -0.16 -0.04 7.15 6.99 3dzdA1 TYR 338 HE2 0.00 -0.05 -0.10 -0.04 6.85 6.66 3dzdA1 LEU 339 H 0.27 0.49 -0.20 -0.55 8.37 8.39 3dzdA1 LEU 339 HA 0.34 -0.05 0.21 -0.75 4.35 4.10 3dzdA1 LEU 339 HB2 0.23 0.15 0.06 -0.04 1.64 2.05 3dzdA1 LEU 339 HB3 0.41 -0.12 0.02 -0.04 1.64 1.91 3dzdA1 LEU 339 HG 0.33 0.20 -0.06 -0.04 1.64 2.07 3dzdA1 LEU 339 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.92 3dzdA1 LEU 339 HD23 0.50 -0.02 -0.08 -0.04 0.89 1.25 3dzdA1 LYS 341 HA -0.07 -0.12 0.30 -0.75 4.32 3.67 3dzdA1 LYS 341 HB2 -0.19 0.14 0.07 -0.04 1.87 1.84 3dzdA1 LYS 341 HB3 -0.13 -0.13 0.11 -0.04 1.79 1.60 3dzdA1 LYS 341 HG2 -0.04 -0.10 0.08 -0.04 1.46 1.36 3dzdA1 LYS 341 HG3 -0.02 0.05 0.14 -0.04 1.46 1.59 3dzdA1 LYS 341 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.54 3dzdA1 LYS 341 HD3 -0.01 0.09 -0.13 -0.04 1.68 1.60 3dzdA1 LYS 341 HE2 -0.06 0.01 0.00 -0.04 2.99 2.90 3dzdA1 LYS 341 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 3dzdA1 GLN 342 H -0.23 0.61 0.09 -0.55 8.47 8.39 3dzdA1 GLN 342 HA -0.50 0.05 0.69 -0.75 4.36 3.84 3dzdA1 GLN 342 HB2 -1.81 0.08 0.09 -0.04 2.15 0.48 3dzdA1 GLN 342 HB3 -1.49 -0.31 0.10 -0.04 2.02 0.28 3dzdA1 GLN 342 HG2 -0.68 0.42 -0.07 -0.04 2.40 2.03 3dzdA1 GLN 342 HG3 -0.94 -0.13 -0.06 -0.04 2.39 1.22 3dzdA1 GLN 342 HE21 -0.58 -0.09 -0.13 -0.04 6.97 6.14 3dzdA1 GLN 342 HE22 -0.85 0.46 -0.18 -0.04 7.69 7.08 3dzdA1 GLU 343 H -0.43 0.07 0.20 -0.55 8.60 7.90 3dzdA1 GLU 343 HA -0.09 0.22 0.69 -0.75 4.29 4.35 3dzdA1 GLU 343 HB2 -0.15 -0.08 0.16 -0.04 2.09 1.97 3dzdA1 GLU 343 HB3 -0.05 -0.04 -0.02 -0.04 1.99 1.84 3dzdA1 GLU 343 HG2 -0.13 0.10 0.02 -0.04 2.34 2.29 3dzdA1 GLU 343 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.26 3dzdA1 TRP 344 H -0.49 0.08 0.04 -0.55 7.97 7.06 3dzdA1 TRP 344 HA 0.00 0.01 0.34 -0.75 4.62 4.22 3dzdA1 TRP 344 HB2 -0.00 0.13 0.15 -0.04 3.23 3.47 3dzdA1 TRP 344 HB3 0.01 -0.08 0.19 -0.04 3.23 3.31 3dzdA1 TRP 344 HD1 -0.01 0.06 -0.31 -0.04 7.22 6.92 3dzdA1 TRP 344 HE1 -0.01 0.28 0.01 -0.04 10.20 10.44 3dzdA1 TRP 344 HE3 0.02 -0.13 -0.05 -0.04 7.59 7.39 3dzdA1 TRP 344 HZ2 0.03 0.05 0.03 -0.04 7.44 7.51 3dzdA1 TRP 344 HZ3 0.05 0.02 -0.17 -0.04 7.13 6.99 3dzdA1 TRP 344 HH2 0.10 0.04 -0.06 -0.04 7.19 7.23 3dzdA1 LYS 345 H 0.05 0.14 0.03 -0.55 8.42 8.08 3dzdA1 LYS 345 HA 0.07 0.15 0.44 -0.75 4.32 4.23 3dzdA1 LYS 345 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 3dzdA1 LYS 345 HB3 0.03 -0.02 0.07 -0.04 1.79 1.84 3dzdA1 LYS 345 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.35 3dzdA1 LYS 345 HG3 0.03 0.01 0.11 -0.04 1.46 1.58 3dzdA1 LYS 345 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 3dzdA1 LYS 345 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 3dzdA1 LYS 345 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3dzdA1 LYS 345 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 3dzdA1 GLY 346 H 0.15 0.03 -0.23 -0.55 8.43 7.83 3dzdA1 GLY 346 HA2 0.07 0.20 0.71 -0.51 4.01 4.48 3dzdA1 GLY 346 HA3 0.10 -0.00 0.26 -0.51 4.01 3.85 3dzdA1 ASN 347 H 0.21 0.40 -0.49 -0.55 8.53 8.10 3dzdA1 ASN 347 HA 0.12 0.07 0.39 -0.75 4.76 4.59 3dzdA1 ASN 347 HB2 0.04 0.27 -0.35 -0.04 2.88 2.81 3dzdA1 ASN 347 HB3 0.01 -0.07 0.15 -0.04 2.79 2.84 3dzdA1 ASN 347 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 3dzdA1 ASN 347 HD22 0.05 0.30 -0.19 -0.04 7.74 7.86 3dzdA1 VAL 348 H -0.00 0.56 0.36 -0.55 8.24 8.60 3dzdA1 VAL 348 HA -0.11 0.03 0.33 -0.75 4.13 3.63 3dzdA1 VAL 348 HB 0.03 0.12 0.17 -0.04 2.12 2.40 3dzdA1 VAL 348 HG13 0.17 -0.00 -0.04 -0.04 0.97 1.06 3dzdA1 VAL 348 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 3dzdA1 ARG 349 H 0.01 0.28 0.11 -0.55 8.46 8.32 3dzdA1 ARG 349 HA -0.03 0.06 0.45 -0.75 4.34 4.07 3dzdA1 ARG 349 HB2 0.02 -0.13 0.20 -0.04 1.90 1.94 3dzdA1 ARG 349 HB3 0.03 0.19 0.13 -0.04 1.80 2.11 3dzdA1 ARG 349 HG2 0.02 0.03 -0.11 -0.04 1.67 1.57 3dzdA1 ARG 349 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 3dzdA1 ARG 349 HD2 0.02 0.05 0.01 -0.04 3.22 3.25 3dzdA1 ARG 349 HD3 0.03 -0.11 0.05 -0.04 3.22 3.15 3dzdA1 GLU 350 H 0.06 0.37 -0.51 -0.55 8.60 7.97 3dzdA1 GLU 350 HA 0.09 0.07 0.42 -0.75 4.29 4.11 3dzdA1 GLU 350 HB2 0.16 -0.12 -0.06 -0.04 2.09 2.03 3dzdA1 GLU 350 HB3 0.33 0.14 -0.12 -0.04 1.99 2.29 3dzdA1 GLU 350 HG2 0.43 0.08 -0.24 -0.04 2.34 2.57 3dzdA1 GLU 350 HG3 0.17 0.05 -0.02 -0.04 2.34 2.51 3dzdA1 LEU 351 H -0.10 0.51 -0.10 -0.55 8.37 8.13 3dzdA1 LEU 351 HA -0.10 0.03 0.33 -0.75 4.35 3.85 3dzdA1 LEU 351 HB2 -1.03 -0.01 0.06 -0.04 1.64 0.63 3dzdA1 LEU 351 HB3 -0.26 0.05 0.12 -0.04 1.64 1.51 3dzdA1 LEU 351 HG -0.04 0.00 -0.30 -0.04 1.64 1.27 3dzdA1 LEU 351 HD13 -0.40 -0.00 -0.00 -0.04 0.93 0.49 3dzdA1 LEU 351 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.63 3dzdA1 LYS 352 H -0.21 0.69 -0.16 -0.55 8.42 8.18 3dzdA1 LYS 352 HA -0.74 0.02 0.32 -0.75 4.32 3.17 3dzdA1 LYS 352 HB2 -0.76 0.05 0.12 -0.04 1.87 1.24 3dzdA1 LYS 352 HB3 -0.28 0.03 0.14 -0.04 1.79 1.64 3dzdA1 LYS 352 HG2 -0.17 -0.01 -0.14 -0.04 1.46 1.10 3dzdA1 LYS 352 HG3 -1.78 -0.01 0.02 -0.04 1.46 -0.35 3dzdA1 LYS 352 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 3dzdA1 LYS 352 HD3 -0.15 -0.04 -0.02 -0.04 1.68 1.43 3dzdA1 LYS 352 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 3dzdA1 LYS 352 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 3dzdA1 ASN 353 H -0.09 0.48 -0.09 -0.55 8.53 8.28 3dzdA1 ASN 353 HA -0.10 0.03 0.40 -0.75 4.76 4.34 3dzdA1 ASN 353 HB2 -0.04 -0.02 0.12 -0.04 2.88 2.91 3dzdA1 ASN 353 HB3 -0.00 0.12 0.17 -0.04 2.79 3.04 3dzdA1 ASN 353 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.96 3dzdA1 ASN 353 HD22 -0.04 0.00 0.03 -0.04 7.74 7.69 3dzdA1 LEU 354 H 0.03 0.52 -0.30 -0.55 8.37 8.08 3dzdA1 LEU 354 HA 0.06 0.03 0.48 -0.75 4.35 4.16 3dzdA1 LEU 354 HB2 0.21 -0.04 0.04 -0.04 1.64 1.81 3dzdA1 LEU 354 HB3 0.21 0.10 0.11 -0.04 1.64 2.02 3dzdA1 LEU 354 HG 0.13 -0.04 0.03 -0.04 1.64 1.71 3dzdA1 LEU 354 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.07 3dzdA1 LEU 354 HD23 0.31 0.00 -0.20 -0.04 0.89 0.96 3dzdA1 ILE 355 H 0.03 0.53 -0.15 -0.55 8.25 8.10 3dzdA1 ILE 355 HA 0.09 0.04 0.47 -0.75 4.18 4.02 3dzdA1 ILE 355 HB 0.17 0.11 0.10 -0.04 1.89 2.23 3dzdA1 ILE 355 HG12 0.10 0.22 0.05 -0.04 1.49 1.82 3dzdA1 ILE 355 HG13 0.21 -0.07 0.02 -0.04 1.21 1.33 3dzdA1 ILE 355 HG23 0.22 -0.01 -0.17 -0.04 0.93 0.93 3dzdA1 ILE 355 HD13 0.13 -0.01 -0.05 -0.04 0.88 0.91 3dzdA1 GLU 356 H -0.08 0.49 -0.12 -0.55 8.60 8.34 3dzdA1 GLU 356 HA -0.45 0.05 0.35 -0.75 4.29 3.48 3dzdA1 GLU 356 HB2 -0.78 0.04 0.06 -0.04 2.09 1.38 3dzdA1 GLU 356 HB3 -0.30 0.06 0.08 -0.04 1.99 1.79 3dzdA1 GLU 356 HG2 -0.28 -0.01 -0.05 -0.04 2.34 1.96 3dzdA1 GLU 356 HG3 -1.58 -0.00 0.01 -0.04 2.34 0.73 3dzdA1 ARG 357 H -0.07 0.40 -0.30 -0.55 8.46 7.94 3dzdA1 ARG 357 HA -0.05 0.03 0.43 -0.75 4.34 3.99 3dzdA1 ARG 357 HB2 -0.03 0.02 0.12 -0.04 1.90 1.97 3dzdA1 ARG 357 HB3 -0.00 0.15 0.16 -0.04 1.80 2.07 3dzdA1 ARG 357 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 3dzdA1 ARG 357 HG3 -0.01 0.01 -0.32 -0.04 1.67 1.31 3dzdA1 ARG 357 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 3dzdA1 ARG 357 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3dzdA1 ALA 358 H 0.01 0.40 -0.22 -0.55 8.40 8.04 3dzdA1 ALA 358 HA -0.00 0.00 0.27 -0.75 4.34 3.86 3dzdA1 ALA 358 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 3dzdA1 VAL 359 H 0.00 0.35 -0.48 -0.55 8.24 7.57 3dzdA1 VAL 359 HA -0.00 -0.02 0.34 -0.75 4.13 3.69 3dzdA1 VAL 359 HB 0.04 0.10 0.05 -0.04 2.12 2.26 3dzdA1 VAL 359 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.67 3dzdA1 VAL 359 HG23 0.05 0.06 0.02 -0.04 0.95 1.03 3dzdA1 ILE 360 H 0.01 0.45 -0.11 -0.55 8.25 8.05 3dzdA1 ILE 360 HA 0.02 0.04 0.48 -0.75 4.18 3.97 3dzdA1 ILE 360 HB -0.04 0.09 0.21 -0.04 1.89 2.11 3dzdA1 ILE 360 HG12 -0.20 -0.03 0.05 -0.04 1.49 1.27 3dzdA1 ILE 360 HG13 0.04 0.06 0.06 -0.04 1.21 1.33 3dzdA1 ILE 360 HG23 -0.07 -0.03 -0.09 -0.04 0.93 0.70 3dzdA1 ILE 360 HD13 -0.12 -0.04 -0.06 -0.04 0.88 0.61 3dzdA1 LEU 361 H -0.01 0.40 -0.34 -0.55 8.37 7.87 3dzdA1 LEU 361 HA -0.02 0.11 0.74 -0.75 4.35 4.44 3dzdA1 LEU 361 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 3dzdA1 LEU 361 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.66 3dzdA1 LEU 361 HG -0.02 0.23 -0.01 -0.04 1.64 1.79 3dzdA1 LEU 361 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 3dzdA1 LEU 361 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.64 3dzdA1 CYS 362 H -0.00 0.33 -0.50 -0.55 8.50 7.78 3dzdA1 CYS 362 HA -0.01 0.06 0.05 -0.75 4.58 3.93 3dzdA1 CYS 362 HB2 -0.01 0.43 0.23 -0.04 2.97 3.59 3dzdA1 CYS 362 HB3 -0.01 -0.03 0.04 -0.04 2.97 2.92 3dzdA1 GLU 363 H -0.01 0.02 -0.06 -0.55 8.60 8.00 3dzdA1 GLU 363 HA -0.00 0.22 0.63 -0.75 4.29 4.38 3dzdA1 GLU 363 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 3dzdA1 GLU 363 HB3 0.00 -0.26 0.28 -0.04 1.99 1.97 3dzdA1 GLU 363 HG2 -0.00 0.09 0.09 -0.04 2.34 2.47 3dzdA1 GLU 363 HG3 -0.01 0.13 -0.20 -0.04 2.34 2.23 3dzdA1 GLY 364 H 0.01 0.06 0.18 -0.55 8.43 8.14 3dzdA1 GLY 364 HA2 0.02 0.35 0.85 -0.51 4.01 4.71 3dzdA1 GLY 364 HA3 0.02 -0.04 0.39 -0.51 4.01 3.87 3dzdA1 GLU 365 H 0.01 0.14 0.18 -0.55 8.60 8.38 3dzdA1 GLU 365 HA 0.01 0.11 0.66 -0.75 4.29 4.32 3dzdA1 GLU 365 HB2 0.02 -0.06 0.00 -0.04 2.09 2.01 3dzdA1 GLU 365 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 3dzdA1 GLU 365 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 3dzdA1 GLU 365 HG3 0.04 0.14 0.11 -0.04 2.34 2.59 3dzdA1 VAL 366 H 0.01 0.38 0.15 -0.55 8.24 8.23 3dzdA1 VAL 366 HA -0.00 0.12 0.56 -0.75 4.13 4.06 3dzdA1 VAL 366 HB 0.01 0.07 -0.03 -0.04 2.12 2.12 3dzdA1 VAL 366 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 3dzdA1 VAL 366 HG23 0.02 -0.01 0.03 -0.04 0.95 0.94 3dzdA1 ILE 367 H -0.01 0.24 0.25 -0.55 8.25 8.17 3dzdA1 ILE 367 HA -0.01 0.04 0.84 -0.75 4.18 4.29 3dzdA1 ILE 367 HB -0.02 0.08 0.01 -0.04 1.89 1.91 3dzdA1 ILE 367 HG12 0.00 -0.05 -0.18 -0.04 1.49 1.21 3dzdA1 ILE 367 HG13 -0.00 0.10 -0.16 -0.04 1.21 1.11 3dzdA1 ILE 367 HG23 -0.02 -0.13 0.07 -0.04 0.93 0.82 3dzdA1 ILE 367 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 3dzdA1 LYS 368 H -0.07 0.10 0.01 -0.55 8.42 7.90 3dzdA1 LYS 368 HA -0.18 0.28 0.52 -0.75 4.32 4.19 3dzdA1 LYS 368 HB2 -0.74 0.12 0.05 -0.04 1.87 1.25 3dzdA1 LYS 368 HB3 -0.21 -0.00 -0.11 -0.04 1.79 1.43 3dzdA1 LYS 368 HG2 -0.01 0.13 -0.19 -0.04 1.46 1.35 3dzdA1 LYS 368 HG3 -0.04 -0.20 -0.09 -0.04 1.46 1.09 3dzdA1 LYS 368 HD2 -0.06 -0.08 0.01 -0.04 1.69 1.52 3dzdA1 LYS 368 HD3 -0.15 0.12 0.15 -0.04 1.68 1.75 3dzdA1 LYS 368 HE2 0.05 0.08 -0.03 -0.04 2.99 3.05 3dzdA1 LYS 368 HE3 0.01 -0.10 -0.05 -0.04 2.99 2.82 3dzdA1 PRO 369 HA -0.11 0.16 0.57 -0.51 4.44 4.55 3dzdA1 PRO 369 HB2 -0.06 0.05 0.06 -0.04 2.28 2.29 3dzdA1 PRO 369 HB3 -0.05 0.03 0.06 -0.04 2.02 2.02 3dzdA1 PRO 369 HG2 -0.04 0.09 0.01 -0.04 2.03 2.04 3dzdA1 PRO 369 HG3 -0.05 -0.00 -0.06 -0.04 2.03 1.87 3dzdA1 PRO 369 HD2 -0.08 0.20 0.18 -0.04 3.68 3.94 3dzdA1 PRO 369 HD3 -0.07 0.00 -0.42 -0.04 3.65 3.12