============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 2 0.840 17.573 41.679 87.560 -99.200 -91.000 PHE 29 1.000 4.799 27.104 80.431 -99.200 -91.000 TRP 50 1.040 -3.141 24.312 73.788 -99.200 -91.000 TRP6 50 1.020 -3.436 25.296 75.930 -99.200 -91.000 PHE 72 1.000 15.638 25.469 82.763 -99.200 -91.000 PHE 73 1.000 9.014 27.622 84.977 -99.200 -91.000 PHE 86 1.000 5.403 14.099 96.278 -99.200 -91.000 PHE 101 1.000 0.237 34.843 101.461 -99.200 -91.000 PHE 112 1.000 0.388 47.289 78.673 -99.200 -91.000 TYR 142 0.840 3.701 53.737 77.794 -99.200 -91.000 TYR 146 0.840 3.488 53.984 72.861 -99.200 -91.000 TYR 149 0.840 7.027 54.756 67.525 -99.200 -91.000 PHE 152 1.000 8.920 54.352 61.637 -99.200 -91.000 TYR 154 0.840 11.025 43.188 63.222 -99.200 -91.000 HIS 161 0.900 21.624 43.513 60.899 -99.200 -91.000 HIS 171 0.900 23.568 55.591 68.855 -99.200 -91.000 TYR 182 0.840 10.648 60.006 63.292 -99.200 -91.000 PHE 192 1.000 14.184 56.971 59.448 -99.200 -91.000 TYR 199 0.840 20.945 57.001 53.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfzB1 MET 1 HA 0.04 -0.02 0.14 -0.75 4.52 3.93 3dfzB1 MET 1 HB2 0.01 -0.08 -0.09 -0.04 2.15 1.95 3dfzB1 MET 1 HB3 0.03 0.03 0.06 -0.04 2.03 2.11 3dfzB1 MET 1 HG2 0.01 0.03 0.00 -0.04 2.63 2.63 3dfzB1 MET 1 HG3 -0.00 -0.07 -0.03 -0.04 2.56 2.42 3dfzB1 MET 1 HE3 -0.01 0.01 -0.16 -0.04 2.10 1.90 3dfzB1 TYR 2 H 0.13 0.16 0.12 -0.55 8.29 8.14 3dfzB1 TYR 2 HA -0.02 0.15 0.77 -0.75 4.56 4.71 3dfzB1 TYR 2 HB2 -0.02 -0.01 -0.04 -0.04 3.06 2.96 3dfzB1 TYR 2 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.92 3dfzB1 TYR 2 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.06 3dfzB1 TYR 2 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.78 3dfzB1 THR 3 H -0.48 0.14 0.14 -0.55 8.28 7.53 3dfzB1 THR 3 HA -0.14 0.16 0.76 -0.75 4.39 4.42 3dfzB1 THR 3 HB -0.25 -0.01 0.05 -0.04 4.32 4.07 3dfzB1 THR 3 HG23 -0.12 0.01 -0.08 -0.04 1.22 1.00 3dfzB1 VAL 4 H -0.12 0.31 0.22 -0.55 8.24 8.10 3dfzB1 VAL 4 HA -0.14 0.13 0.70 -0.75 4.13 4.06 3dfzB1 VAL 4 HB -0.04 0.06 -0.06 -0.04 2.12 2.04 3dfzB1 VAL 4 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.66 3dfzB1 VAL 4 HG23 -0.05 0.00 -0.16 -0.04 0.95 0.70 3dfzB1 MET 5 H -0.07 0.18 0.11 -0.55 8.47 8.14 3dfzB1 MET 5 HA -0.06 0.14 0.85 -0.75 4.52 4.70 3dfzB1 MET 5 HB2 -0.05 -0.02 0.13 -0.04 2.15 2.17 3dfzB1 MET 5 HB3 -0.04 0.05 -0.09 -0.04 2.03 1.90 3dfzB1 MET 5 HG2 -0.05 0.01 -0.02 -0.04 2.63 2.53 3dfzB1 MET 5 HG3 -0.05 0.04 0.00 -0.04 2.56 2.51 3dfzB1 MET 5 HE3 -0.07 0.01 -0.08 -0.04 2.10 1.92 3dfzB1 LEU 6 H -0.07 0.21 0.06 -0.55 8.37 8.02 3dfzB1 LEU 6 HA -0.04 0.13 0.72 -0.75 4.35 4.40 3dfzB1 LEU 6 HB2 -0.14 0.02 -0.05 -0.04 1.64 1.43 3dfzB1 LEU 6 HB3 -0.14 -0.02 0.08 -0.04 1.64 1.52 3dfzB1 LEU 6 HG -0.06 -0.01 -0.31 -0.04 1.64 1.22 3dfzB1 LEU 6 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 3dfzB1 LEU 6 HD23 -0.60 -0.00 -0.11 -0.04 0.89 0.13 3dfzB1 ASP 7 H -0.02 0.22 0.07 -0.55 8.40 8.12 3dfzB1 ASP 7 HA -0.03 0.11 0.90 -0.75 4.63 4.86 3dfzB1 ASP 7 HB2 -0.03 0.02 0.05 -0.04 2.71 2.70 3dfzB1 ASP 7 HB3 -0.05 0.03 0.17 -0.04 2.70 2.81 3dfzB1 LEU 8 H -0.03 0.24 0.03 -0.55 8.37 8.06 3dfzB1 LEU 8 HA -0.07 0.15 0.53 -0.75 4.35 4.20 3dfzB1 LEU 8 HB2 -0.01 0.03 -0.05 -0.04 1.64 1.57 3dfzB1 LEU 8 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.56 3dfzB1 LEU 8 HG -0.06 0.05 -0.18 -0.04 1.64 1.42 3dfzB1 LEU 8 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 3dfzB1 LEU 8 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 3dfzB1 LYS 9 H -0.05 -0.01 -0.18 -0.55 8.42 7.62 3dfzB1 LYS 9 HA -0.03 0.06 0.37 -0.75 4.32 3.96 3dfzB1 LYS 9 HB2 -0.03 0.05 0.13 -0.04 1.87 1.98 3dfzB1 LYS 9 HB3 -0.05 -0.06 0.06 -0.04 1.79 1.70 3dfzB1 LYS 9 HG2 -0.04 0.01 -0.25 -0.04 1.46 1.14 3dfzB1 LYS 9 HG3 -0.03 0.00 0.04 -0.04 1.46 1.43 3dfzB1 LYS 9 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 3dfzB1 LYS 9 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 3dfzB1 LYS 9 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3dfzB1 LYS 9 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 3dfzB1 GLY 10 H -0.04 0.95 0.36 -0.55 8.43 9.15 3dfzB1 GLY 10 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.80 3dfzB1 GLY 10 HA3 -0.06 0.00 0.43 -0.51 4.01 3.88 3dfzB1 ARG 11 H -0.08 0.52 -0.18 -0.55 8.46 8.16 3dfzB1 ARG 11 HA -0.14 0.15 0.90 -0.75 4.34 4.49 3dfzB1 ARG 11 HB2 -0.10 -0.02 -0.05 -0.04 1.90 1.69 3dfzB1 ARG 11 HB3 -0.37 -0.06 0.04 -0.04 1.80 1.37 3dfzB1 ARG 11 HG2 -0.28 0.11 -0.53 -0.04 1.67 0.93 3dfzB1 ARG 11 HG3 -0.65 0.02 -0.05 -0.04 1.67 0.95 3dfzB1 ARG 11 HD2 -1.03 -0.08 0.01 -0.04 3.22 2.08 3dfzB1 ARG 11 HD3 -0.35 0.11 -0.09 -0.04 3.22 2.85 3dfzB1 SER 12 H 0.01 0.14 0.18 -0.55 8.46 8.25 3dfzB1 SER 12 HA 0.03 0.21 0.75 -0.75 4.49 4.72 3dfzB1 SER 12 HB2 0.04 0.05 0.09 -0.04 3.95 4.08 3dfzB1 SER 12 HB3 0.03 0.04 0.17 -0.04 3.93 4.14 3dfzB1 VAL 13 H 0.03 0.69 0.35 -0.55 8.24 8.75 3dfzB1 VAL 13 HA 0.02 0.22 0.98 -0.75 4.13 4.59 3dfzB1 VAL 13 HB -0.03 -0.05 0.01 -0.04 2.12 2.01 3dfzB1 VAL 13 HG13 -0.38 -0.01 -0.26 -0.04 0.97 0.27 3dfzB1 VAL 13 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 3dfzB1 LEU 14 H -0.07 0.56 0.27 -0.55 8.37 8.59 3dfzB1 LEU 14 HA 0.00 0.31 1.13 -0.75 4.35 5.04 3dfzB1 LEU 14 HB2 -0.00 0.02 0.02 -0.04 1.64 1.63 3dfzB1 LEU 14 HB3 -0.04 -0.02 0.15 -0.04 1.64 1.69 3dfzB1 LEU 14 HG -0.01 -0.09 -0.33 -0.04 1.64 1.18 3dfzB1 LEU 14 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 3dfzB1 LEU 14 HD23 0.01 0.07 -0.09 -0.04 0.89 0.85 3dfzB1 VAL 15 H 0.03 0.67 0.36 -0.55 8.24 8.75 3dfzB1 VAL 15 HA -0.01 0.21 1.06 -0.75 4.13 4.63 3dfzB1 VAL 15 HB 0.09 -0.04 0.17 -0.04 2.12 2.29 3dfzB1 VAL 15 HG13 0.07 0.01 -0.16 -0.04 0.97 0.84 3dfzB1 VAL 15 HG23 0.22 0.01 -0.14 -0.04 0.95 0.99 3dfzB1 VAL 16 H -0.02 0.76 0.30 -0.55 8.24 8.73 3dfzB1 VAL 16 HA 0.02 0.21 0.97 -0.75 4.13 4.57 3dfzB1 VAL 16 HB 0.00 -0.04 0.30 -0.04 2.12 2.35 3dfzB1 VAL 16 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.86 3dfzB1 VAL 16 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 3dfzB1 GLY 17 H 0.02 0.73 0.27 -0.55 8.43 8.90 3dfzB1 GLY 17 HA2 0.02 -0.08 0.42 -0.51 4.01 3.86 3dfzB1 GLY 17 HA3 0.02 0.15 0.53 -0.51 4.01 4.20 3dfzB1 GLY 18 H 0.02 0.04 0.18 -0.55 8.43 8.12 3dfzB1 GLY 18 HA2 0.05 0.17 0.68 -0.51 4.01 4.40 3dfzB1 GLY 18 HA3 0.03 0.17 0.40 -0.51 4.01 4.10 3dfzB1 GLY 19 H 0.02 0.09 0.09 -0.55 8.43 8.09 3dfzB1 GLY 19 HA2 0.01 0.24 0.64 -0.51 4.01 4.38 3dfzB1 GLY 19 HA3 0.01 -0.00 0.43 -0.51 4.01 3.94 3dfzB1 THR 20 H 0.01 0.17 0.18 -0.55 8.28 8.10 3dfzB1 THR 20 HA 0.02 0.14 0.58 -0.75 4.39 4.38 3dfzB1 THR 20 HB 0.01 -0.01 0.15 -0.04 4.32 4.44 3dfzB1 THR 20 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 3dfzB1 ILE 21 H 0.02 0.08 0.07 -0.55 8.25 7.87 3dfzB1 ILE 21 HA 0.03 0.16 0.48 -0.75 4.18 4.09 3dfzB1 ILE 21 HB 0.03 0.05 0.03 -0.04 1.89 1.96 3dfzB1 ILE 21 HG12 0.02 0.08 0.01 -0.04 1.49 1.56 3dfzB1 ILE 21 HG13 0.02 -0.20 0.10 -0.04 1.21 1.10 3dfzB1 ILE 21 HG23 0.03 0.04 -0.06 -0.04 0.93 0.90 3dfzB1 ILE 21 HD13 0.02 0.05 -0.04 -0.04 0.88 0.88 3dfzB1 ALA 22 H 0.04 -0.00 -0.26 -0.55 8.40 7.63 3dfzB1 ALA 22 HA 0.05 0.12 0.33 -0.75 4.34 4.09 3dfzB1 ALA 22 HB3 0.05 0.03 -0.25 -0.04 1.41 1.20 3dfzB1 THR 23 H 0.07 0.21 -0.45 -0.55 8.28 7.56 3dfzB1 THR 23 HA 0.29 0.02 0.30 -0.75 4.39 4.25 3dfzB1 THR 23 HB 0.07 0.12 0.14 -0.04 4.32 4.61 3dfzB1 THR 23 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.15 3dfzB1 ARG 24 H 0.06 0.44 -0.18 -0.55 8.46 8.22 3dfzB1 ARG 24 HA 0.06 0.03 0.38 -0.75 4.34 4.05 3dfzB1 ARG 24 HB2 0.04 -0.03 0.09 -0.04 1.90 1.95 3dfzB1 ARG 24 HB3 0.03 0.06 0.18 -0.04 1.80 2.03 3dfzB1 ARG 24 HG2 0.02 0.02 -0.12 -0.04 1.67 1.56 3dfzB1 ARG 24 HG3 0.01 0.00 -0.12 -0.04 1.67 1.53 3dfzB1 ARG 24 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 3dfzB1 ARG 24 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 3dfzB1 ARG 25 H 0.00 0.47 -0.21 -0.55 8.46 8.17 3dfzB1 ARG 25 HA -0.04 0.05 0.35 -0.75 4.34 3.94 3dfzB1 ARG 25 HB2 0.02 0.06 0.10 -0.04 1.90 2.04 3dfzB1 ARG 25 HB3 0.12 -0.02 -0.07 -0.04 1.80 1.78 3dfzB1 ARG 25 HG2 0.04 0.11 0.04 -0.04 1.67 1.82 3dfzB1 ARG 25 HG3 0.06 -0.08 -0.08 -0.04 1.67 1.53 3dfzB1 ARG 25 HD2 0.15 0.00 -0.04 -0.04 3.22 3.29 3dfzB1 ARG 25 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23 3dfzB1 ILE 26 H -0.17 0.53 -0.17 -0.55 8.25 7.89 3dfzB1 ILE 26 HA -1.34 0.02 0.29 -0.75 4.18 2.38 3dfzB1 ILE 26 HB -0.09 0.05 0.07 -0.04 1.89 1.88 3dfzB1 ILE 26 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 3dfzB1 ILE 26 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.13 3dfzB1 ILE 26 HG23 -0.51 -0.01 -0.23 -0.04 0.93 0.14 3dfzB1 ILE 26 HD13 0.14 -0.03 -0.20 -0.04 0.88 0.75 3dfzB1 LYS 27 H -0.24 0.55 -0.12 -0.55 8.42 8.05 3dfzB1 LYS 27 HA -0.50 -0.04 0.41 -0.75 4.32 3.44 3dfzB1 LYS 27 HB2 -0.02 0.19 0.15 -0.04 1.87 2.15 3dfzB1 LYS 27 HB3 -0.06 0.02 -0.08 -0.04 1.79 1.63 3dfzB1 LYS 27 HG2 0.11 -0.01 0.00 -0.04 1.46 1.52 3dfzB1 LYS 27 HG3 0.22 -0.05 0.03 -0.04 1.46 1.62 3dfzB1 LYS 27 HD2 0.32 0.04 -0.12 -0.04 1.69 1.89 3dfzB1 LYS 27 HD3 0.13 0.01 -0.02 -0.04 1.68 1.75 3dfzB1 LYS 27 HE2 0.18 0.02 -0.03 -0.04 2.99 3.12 3dfzB1 LYS 27 HE3 0.49 -0.02 -0.04 -0.04 2.99 3.38 3dfzB1 GLY 28 H -0.30 0.37 -0.44 -0.55 8.43 7.51 3dfzB1 GLY 28 HA2 -0.08 -0.01 0.32 -0.51 4.01 3.73 3dfzB1 GLY 28 HA3 -0.11 0.07 0.27 -0.51 4.01 3.73 3dfzB1 PHE 29 H -0.76 0.44 -0.22 -0.55 8.34 7.25 3dfzB1 PHE 29 HA -0.04 0.20 0.93 -0.75 4.62 4.95 3dfzB1 PHE 29 HB2 0.01 -0.08 0.11 -0.04 3.15 3.16 3dfzB1 PHE 29 HB3 0.02 0.04 -0.11 -0.04 3.06 2.98 3dfzB1 PHE 29 HD2 0.05 -0.02 -0.17 -0.04 7.28 7.10 3dfzB1 PHE 29 HE2 0.04 -0.05 -0.17 -0.04 7.38 7.16 3dfzB1 PHE 29 HZ -0.03 -0.07 -0.23 -0.04 7.32 6.95 3dfzB1 LEU 30 H -0.27 0.41 -0.12 -0.55 8.37 7.85 3dfzB1 LEU 30 HA -0.15 0.09 0.39 -0.75 4.35 3.92 3dfzB1 LEU 30 HB2 -0.66 0.11 -0.02 -0.04 1.64 1.03 3dfzB1 LEU 30 HB3 -0.37 0.04 0.07 -0.04 1.64 1.34 3dfzB1 LEU 30 HG -0.36 0.01 -0.09 -0.04 1.64 1.16 3dfzB1 LEU 30 HD13 -0.59 -0.00 -0.06 -0.04 0.93 0.23 3dfzB1 LEU 30 HD23 -1.26 -0.02 -0.07 -0.04 0.89 -0.50 3dfzB1 GLN 31 H -0.08 0.17 -0.21 -0.55 8.47 7.81 3dfzB1 GLN 31 HA -0.05 0.00 0.79 -0.75 4.36 4.35 3dfzB1 GLN 31 HB2 -0.04 0.04 0.04 -0.04 2.15 2.14 3dfzB1 GLN 31 HB3 -0.03 0.00 0.17 -0.04 2.02 2.12 3dfzB1 GLN 31 HG2 -0.04 0.00 0.00 -0.04 2.40 2.32 3dfzB1 GLN 31 HG3 -0.08 0.00 -0.16 -0.04 2.39 2.11 3dfzB1 GLN 31 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3dfzB1 GLN 31 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 3dfzB1 GLU 32 H 0.02 0.39 -0.51 -0.55 8.60 7.95 3dfzB1 GLU 32 HA 0.00 0.23 0.71 -0.75 4.29 4.48 3dfzB1 GLU 32 HB2 0.09 0.19 0.03 -0.04 2.09 2.36 3dfzB1 GLU 32 HB3 0.03 -0.12 0.07 -0.04 1.99 1.93 3dfzB1 GLU 32 HG2 0.06 -0.15 -0.16 -0.04 2.34 2.05 3dfzB1 GLU 32 HG3 0.11 0.03 0.05 -0.04 2.34 2.49 3dfzB1 GLY 33 H 0.00 0.17 -0.10 -0.55 8.43 7.95 3dfzB1 GLY 33 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 3dfzB1 GLY 33 HA3 -0.01 0.05 0.45 -0.51 4.01 3.99 3dfzB1 ALA 34 H 0.02 -0.00 -0.15 -0.55 8.40 7.73 3dfzB1 ALA 34 HA -0.01 0.15 0.75 -0.75 4.34 4.47 3dfzB1 ALA 34 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 3dfzB1 ALA 35 H 0.00 0.44 0.10 -0.55 8.40 8.39 3dfzB1 ALA 35 HA 0.02 0.21 0.83 -0.75 4.34 4.64 3dfzB1 ALA 35 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 3dfzB1 ILE 36 H 0.04 0.31 -0.02 -0.55 8.25 8.04 3dfzB1 ILE 36 HA 0.06 0.22 0.84 -0.75 4.18 4.54 3dfzB1 ILE 36 HB 0.07 -0.02 0.17 -0.04 1.89 2.07 3dfzB1 ILE 36 HG12 0.19 -0.02 -0.10 -0.04 1.49 1.53 3dfzB1 ILE 36 HG13 0.09 0.04 -0.08 -0.04 1.21 1.21 3dfzB1 ILE 36 HG23 0.16 -0.02 -0.18 -0.04 0.93 0.85 3dfzB1 ILE 36 HD13 0.12 0.03 -0.09 -0.04 0.88 0.90 3dfzB1 THR 37 H 0.04 0.80 0.45 -0.55 8.28 9.02 3dfzB1 THR 37 HA 0.05 0.28 0.97 -0.75 4.39 4.93 3dfzB1 THR 37 HB 0.03 -0.02 0.11 -0.04 4.32 4.40 3dfzB1 THR 37 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 3dfzB1 VAL 38 H 0.06 0.84 0.39 -0.55 8.24 8.97 3dfzB1 VAL 38 HA 0.06 0.23 1.02 -0.75 4.13 4.68 3dfzB1 VAL 38 HB 0.07 -0.07 0.13 -0.04 2.12 2.21 3dfzB1 VAL 38 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 3dfzB1 VAL 38 HG23 0.11 -0.00 -0.13 -0.04 0.95 0.89 3dfzB1 VAL 39 H 0.03 0.79 0.36 -0.55 8.24 8.87 3dfzB1 VAL 39 HA 0.02 0.31 1.10 -0.75 4.13 4.81 3dfzB1 VAL 39 HB 0.02 -0.08 0.17 -0.04 2.12 2.18 3dfzB1 VAL 39 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 3dfzB1 VAL 39 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 3dfzB1 ALA 40 H 0.01 0.56 0.24 -0.55 8.40 8.67 3dfzB1 ALA 40 HA 0.00 0.01 0.43 -0.75 4.34 4.02 3dfzB1 ALA 40 HB3 0.01 -0.04 -0.04 -0.04 1.41 1.30 3dfzB1 PRO 41 HA -0.01 0.07 0.14 -0.51 4.44 4.14 3dfzB1 PRO 41 HB2 -0.01 0.07 -0.07 -0.04 2.28 2.23 3dfzB1 PRO 41 HB3 -0.01 -0.00 0.00 -0.04 2.02 1.97 3dfzB1 PRO 41 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 3dfzB1 PRO 41 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 3dfzB1 PRO 41 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 3dfzB1 PRO 41 HD3 -0.02 0.10 -0.11 -0.04 3.65 3.58 3dfzB1 THR 42 H -0.00 0.10 -0.20 -0.55 8.28 7.62 3dfzB1 THR 42 HA -0.00 0.21 0.62 -0.75 4.39 4.46 3dfzB1 THR 42 HB -0.00 -0.09 -0.06 -0.04 4.32 4.13 3dfzB1 THR 42 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.15 3dfzB1 VAL 43 H -0.00 0.30 0.15 -0.55 8.24 8.13 3dfzB1 VAL 43 HA 0.01 0.16 0.83 -0.75 4.13 4.38 3dfzB1 VAL 43 HB 0.01 0.02 -0.13 -0.04 2.12 1.98 3dfzB1 VAL 43 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.74 3dfzB1 VAL 43 HG23 0.04 0.02 -0.17 -0.04 0.95 0.79 3dfzB1 SER 44 H -0.00 0.17 0.24 -0.55 8.46 8.31 3dfzB1 SER 44 HA -0.04 0.16 0.49 -0.75 4.49 4.35 3dfzB1 SER 44 HB2 -0.07 -0.06 0.16 -0.04 3.95 3.93 3dfzB1 SER 44 HB3 -0.03 0.16 0.15 -0.04 3.93 4.17 3dfzB1 ALA 45 H -0.08 0.20 0.19 -0.55 8.40 8.16 3dfzB1 ALA 45 HA -0.09 0.13 0.42 -0.75 4.34 4.05 3dfzB1 ALA 45 HB3 -0.10 0.04 0.10 -0.04 1.41 1.41 3dfzB1 GLU 46 H -0.25 0.01 -0.29 -0.55 8.60 7.52 3dfzB1 GLU 46 HA -0.60 0.19 0.64 -0.75 4.29 3.77 3dfzB1 GLU 46 HB2 -1.40 0.09 -0.07 -0.04 2.09 0.67 3dfzB1 GLU 46 HB3 -0.53 0.08 0.03 -0.04 1.99 1.53 3dfzB1 GLU 46 HG2 -0.27 -0.22 0.04 -0.04 2.34 1.85 3dfzB1 GLU 46 HG3 -0.29 0.07 -0.02 -0.04 2.34 2.05 3dfzB1 ILE 47 H -0.24 0.01 -0.11 -0.55 8.25 7.36 3dfzB1 ILE 47 HA 0.34 0.11 0.50 -0.75 4.18 4.37 3dfzB1 ILE 47 HB 0.03 0.02 0.08 -0.04 1.89 1.98 3dfzB1 ILE 47 HG12 0.37 0.09 -0.05 -0.04 1.49 1.86 3dfzB1 ILE 47 HG13 0.08 -0.11 0.03 -0.04 1.21 1.17 3dfzB1 ILE 47 HG23 0.16 0.03 -0.13 -0.04 0.93 0.94 3dfzB1 ILE 47 HD13 0.09 -0.03 -0.03 -0.04 0.88 0.88 3dfzB1 ASN 48 H -0.09 0.63 -0.18 -0.55 8.53 8.35 3dfzB1 ASN 48 HA 0.00 0.03 0.38 -0.75 4.76 4.42 3dfzB1 ASN 48 HB2 -0.08 -0.00 0.07 -0.04 2.88 2.83 3dfzB1 ASN 48 HB3 -0.05 0.04 -0.08 -0.04 2.79 2.67 3dfzB1 ASN 48 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 3dfzB1 ASN 48 HD22 -0.04 0.06 -0.39 -0.04 7.74 7.33 3dfzB1 GLU 49 H -0.21 0.32 -0.31 -0.55 8.60 7.85 3dfzB1 GLU 49 HA -0.06 0.05 0.45 -0.75 4.29 3.98 3dfzB1 GLU 49 HB2 -0.18 0.05 0.15 -0.04 2.09 2.08 3dfzB1 GLU 49 HB3 -0.41 0.04 0.17 -0.04 1.99 1.75 3dfzB1 GLU 49 HG2 -0.13 -0.03 -0.01 -0.04 2.34 2.13 3dfzB1 GLU 49 HG3 -0.08 0.02 -0.18 -0.04 2.34 2.06 3dfzB1 TRP 50 H -0.15 0.50 -0.18 -0.55 7.97 7.60 3dfzB1 TRP 50 HA 0.00 0.08 0.49 -0.75 4.62 4.44 3dfzB1 TRP 50 HB2 -0.00 0.06 0.12 -0.04 3.23 3.37 3dfzB1 TRP 50 HB3 0.00 -0.04 -0.07 -0.04 3.23 3.09 3dfzB1 TRP 50 HD1 -0.00 0.02 -0.07 -0.04 7.22 7.13 3dfzB1 TRP 50 HE1 -0.01 0.00 -0.06 -0.04 10.20 10.09 3dfzB1 TRP 50 HE3 -0.02 -0.03 -0.11 -0.04 7.59 7.39 3dfzB1 TRP 50 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.33 3dfzB1 TRP 50 HZ3 -0.05 -0.07 -0.07 -0.04 7.13 6.90 3dfzB1 TRP 50 HH2 -0.05 0.06 -0.06 -0.04 7.19 7.09 3dfzB1 GLU 51 H 0.17 0.70 -0.09 -0.55 8.60 8.83 3dfzB1 GLU 51 HA 0.11 0.11 0.60 -0.75 4.29 4.36 3dfzB1 GLU 51 HB2 0.09 0.01 0.04 -0.04 2.09 2.19 3dfzB1 GLU 51 HB3 0.05 0.11 0.14 -0.04 1.99 2.25 3dfzB1 GLU 51 HG2 0.05 0.07 0.08 -0.04 2.34 2.50 3dfzB1 GLU 51 HG3 0.06 -0.13 -0.02 -0.04 2.34 2.22 3dfzB1 ALA 52 H 0.05 0.60 -0.08 -0.55 8.40 8.42 3dfzB1 ALA 52 HA 0.03 0.03 0.42 -0.75 4.34 4.07 3dfzB1 ALA 52 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3dfzB1 LYS 53 H 0.10 0.23 -0.47 -0.55 8.42 7.73 3dfzB1 LYS 53 HA 0.06 0.08 0.69 -0.75 4.32 4.40 3dfzB1 LYS 53 HB2 0.17 -0.00 0.14 -0.04 1.87 2.14 3dfzB1 LYS 53 HB3 0.10 -0.04 0.08 -0.04 1.79 1.89 3dfzB1 LYS 53 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 3dfzB1 LYS 53 HG3 0.06 0.05 -0.02 -0.04 1.46 1.51 3dfzB1 LYS 53 HD2 0.14 -0.04 -0.17 -0.04 1.69 1.58 3dfzB1 LYS 53 HD3 0.17 -0.02 -0.04 -0.04 1.68 1.75 3dfzB1 LYS 53 HE2 0.06 0.00 -0.02 -0.04 2.99 3.00 3dfzB1 LYS 53 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 3dfzB1 GLY 54 H 0.07 0.31 -0.46 -0.55 8.43 7.81 3dfzB1 GLY 54 HA2 0.05 0.08 0.38 -0.51 4.01 4.01 3dfzB1 GLY 54 HA3 0.04 0.00 0.40 -0.51 4.01 3.94 3dfzB1 GLN 55 H 0.09 0.29 0.20 -0.55 8.47 8.51 3dfzB1 GLN 55 HA 0.02 0.20 0.87 -0.75 4.36 4.69 3dfzB1 GLN 55 HB2 0.06 -0.05 0.00 -0.04 2.15 2.13 3dfzB1 GLN 55 HB3 -0.07 -0.03 0.07 -0.04 2.02 1.96 3dfzB1 GLN 55 HG2 0.01 0.03 -0.04 -0.04 2.40 2.35 3dfzB1 GLN 55 HG3 0.06 0.10 -0.51 -0.04 2.39 2.01 3dfzB1 GLN 55 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.83 3dfzB1 GLN 55 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.63 3dfzB1 LEU 56 H 0.08 0.16 0.17 -0.55 8.37 8.23 3dfzB1 LEU 56 HA 0.05 0.16 0.60 -0.75 4.35 4.40 3dfzB1 LEU 56 HB2 0.08 0.07 -0.00 -0.04 1.64 1.74 3dfzB1 LEU 56 HB3 0.05 0.07 -0.06 -0.04 1.64 1.66 3dfzB1 LEU 56 HG 0.18 -0.08 -0.33 -0.04 1.64 1.36 3dfzB1 LEU 56 HD13 0.14 0.01 -0.33 -0.04 0.93 0.71 3dfzB1 LEU 56 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.85 3dfzB1 ARG 57 H 0.05 0.86 0.36 -0.55 8.46 9.18 3dfzB1 ARG 57 HA 0.05 0.14 0.89 -0.75 4.34 4.66 3dfzB1 ARG 57 HB2 0.03 0.04 0.06 -0.04 1.90 1.99 3dfzB1 ARG 57 HB3 0.04 0.06 0.13 -0.04 1.80 1.99 3dfzB1 ARG 57 HG2 0.03 -0.09 -0.36 -0.04 1.67 1.21 3dfzB1 ARG 57 HG3 0.03 0.02 0.01 -0.04 1.67 1.70 3dfzB1 ARG 57 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 3dfzB1 ARG 57 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 3dfzB1 VAL 58 H 0.04 0.21 0.15 -0.55 8.24 8.10 3dfzB1 VAL 58 HA 0.05 0.24 1.03 -0.75 4.13 4.70 3dfzB1 VAL 58 HB 0.03 -0.00 0.05 -0.04 2.12 2.17 3dfzB1 VAL 58 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 3dfzB1 VAL 58 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.78 3dfzB1 LYS 59 H 0.03 0.89 0.32 -0.55 8.42 9.10 3dfzB1 LYS 59 HA 0.02 0.10 0.71 -0.75 4.32 4.39 3dfzB1 LYS 59 HB2 0.02 0.02 -0.10 -0.04 1.87 1.77 3dfzB1 LYS 59 HB3 0.02 -0.05 0.14 -0.04 1.79 1.86 3dfzB1 LYS 59 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.24 3dfzB1 LYS 59 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 3dfzB1 LYS 59 HD2 0.02 0.04 -0.07 -0.04 1.69 1.63 3dfzB1 LYS 59 HD3 0.02 0.01 -0.11 -0.04 1.68 1.56 3dfzB1 LYS 59 HE2 0.02 0.02 -0.10 -0.04 2.99 2.90 3dfzB1 LYS 59 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.80 3dfzB1 ARG 60 H 0.01 0.18 -0.02 -0.55 8.46 8.08 3dfzB1 ARG 60 HA 0.01 0.34 0.61 -0.75 4.34 4.54 3dfzB1 ARG 60 HB2 0.01 -0.03 0.16 -0.04 1.90 1.99 3dfzB1 ARG 60 HB3 0.00 0.06 0.16 -0.04 1.80 1.98 3dfzB1 ARG 60 HG2 0.01 0.07 -0.07 -0.04 1.67 1.64 3dfzB1 ARG 60 HG3 0.01 -0.08 -0.19 -0.04 1.67 1.37 3dfzB1 ARG 60 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3dfzB1 ARG 60 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 3dfzB1 LYS 61 H -0.00 0.51 -0.11 -0.55 8.42 8.27 3dfzB1 LYS 61 HA -0.01 0.04 0.48 -0.75 4.32 4.07 3dfzB1 LYS 61 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.84 3dfzB1 LYS 61 HB3 -0.01 0.16 -0.24 -0.04 1.79 1.66 3dfzB1 LYS 61 HG2 0.00 -0.12 -0.53 -0.04 1.46 0.77 3dfzB1 LYS 61 HG3 -0.01 0.04 -0.51 -0.04 1.46 0.94 3dfzB1 LYS 61 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.54 3dfzB1 LYS 61 HD3 -0.00 -0.02 -0.15 -0.04 1.68 1.46 3dfzB1 LYS 61 HE2 0.01 -0.04 -0.12 -0.04 2.99 2.79 3dfzB1 LYS 61 HE3 -0.01 0.06 -0.19 -0.04 2.99 2.81 3dfzB1 LYS 62 H -0.03 0.14 0.10 -0.55 8.42 8.07 3dfzB1 LYS 62 HA -0.04 0.04 0.72 -0.75 4.32 4.30 3dfzB1 LYS 62 HB2 -0.08 0.05 0.05 -0.04 1.87 1.86 3dfzB1 LYS 62 HB3 -0.09 0.02 0.10 -0.04 1.79 1.77 3dfzB1 LYS 62 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.38 3dfzB1 LYS 62 HG3 -0.04 0.03 0.06 -0.04 1.46 1.47 3dfzB1 LYS 62 HD2 -0.05 -0.06 0.06 -0.04 1.69 1.59 3dfzB1 LYS 62 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 3dfzB1 LYS 62 HE2 -0.05 0.03 0.02 -0.04 2.99 2.95 3dfzB1 LYS 62 HE3 -0.09 0.07 0.01 -0.04 2.99 2.93 3dfzB1 VAL 63 H -0.06 0.03 0.11 -0.55 8.24 7.77 3dfzB1 VAL 63 HA -0.02 0.05 0.35 -0.75 4.13 3.76 3dfzB1 VAL 63 HB -0.03 0.01 -0.04 -0.04 2.12 2.02 3dfzB1 VAL 63 HG13 0.08 0.06 -0.03 -0.04 0.97 1.04 3dfzB1 VAL 63 HG23 -0.00 -0.01 0.10 -0.04 0.95 0.99 3dfzB1 GLY 64 H 0.02 0.11 0.16 -0.55 8.43 8.17 3dfzB1 GLY 64 HA2 -0.20 0.24 0.76 -0.51 4.01 4.29 3dfzB1 GLY 64 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 3dfzB1 GLU 65 H 0.26 0.18 0.12 -0.55 8.60 8.61 3dfzB1 GLU 65 HA 0.22 0.20 0.24 -0.75 4.29 4.20 3dfzB1 GLU 65 HB2 0.10 -0.04 0.05 -0.04 2.09 2.16 3dfzB1 GLU 65 HB3 0.05 0.10 0.03 -0.04 1.99 2.13 3dfzB1 GLU 65 HG2 0.38 0.06 0.03 -0.04 2.34 2.77 3dfzB1 GLU 65 HG3 0.23 -0.06 0.09 -0.04 2.34 2.56 3dfzB1 GLU 66 H 0.09 0.02 -0.25 -0.55 8.60 7.91 3dfzB1 GLU 66 HA 0.04 0.12 0.28 -0.75 4.29 3.97 3dfzB1 GLU 66 HB2 0.04 -0.04 0.01 -0.04 2.09 2.06 3dfzB1 GLU 66 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 3dfzB1 GLU 66 HG2 0.04 -0.07 0.02 -0.04 2.34 2.29 3dfzB1 GLU 66 HG3 0.03 0.03 -0.00 -0.04 2.34 2.35 3dfzB1 ASP 67 H 0.07 0.15 -0.34 -0.55 8.40 7.74 3dfzB1 ASP 67 HA 0.03 0.06 0.23 -0.75 4.63 4.20 3dfzB1 ASP 67 HB2 0.07 0.12 0.04 -0.04 2.71 2.90 3dfzB1 ASP 67 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 3dfzB1 LEU 68 H 0.05 0.36 -0.60 -0.55 8.37 7.62 3dfzB1 LEU 68 HA 0.02 0.14 0.63 -0.75 4.35 4.38 3dfzB1 LEU 68 HB2 -0.00 0.11 0.03 -0.04 1.64 1.73 3dfzB1 LEU 68 HB3 -0.00 0.04 0.11 -0.04 1.64 1.75 3dfzB1 LEU 68 HG 0.11 -0.08 -0.15 -0.04 1.64 1.48 3dfzB1 LEU 68 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 3dfzB1 LEU 68 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 3dfzB1 LEU 69 H 0.02 0.25 -0.12 -0.55 8.37 7.98 3dfzB1 LEU 69 HA 0.01 0.15 0.32 -0.75 4.35 4.07 3dfzB1 LEU 69 HB2 0.02 0.05 0.15 -0.04 1.64 1.81 3dfzB1 LEU 69 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 3dfzB1 LEU 69 HG 0.02 0.06 0.03 -0.04 1.64 1.71 3dfzB1 LEU 69 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3dfzB1 LEU 69 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 3dfzB1 ASN 70 H 0.02 0.10 -0.11 -0.55 8.53 8.00 3dfzB1 ASN 70 HA 0.03 0.26 0.86 -0.75 4.76 5.16 3dfzB1 ASN 70 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 3dfzB1 ASN 70 HB3 0.03 -0.01 0.20 -0.04 2.79 2.97 3dfzB1 ASN 70 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 3dfzB1 ASN 70 HD22 0.02 -0.06 -0.12 -0.04 7.74 7.54 3dfzB1 VAL 71 H 0.03 0.36 -0.40 -0.55 8.24 7.68 3dfzB1 VAL 71 HA 0.07 0.09 0.80 -0.75 4.13 4.33 3dfzB1 VAL 71 HB 0.01 0.09 -0.10 -0.04 2.12 2.07 3dfzB1 VAL 71 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 3dfzB1 VAL 71 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.70 3dfzB1 PHE 72 H 0.21 0.15 0.15 -0.55 8.34 8.30 3dfzB1 PHE 72 HA 0.02 0.07 0.57 -0.75 4.62 4.53 3dfzB1 PHE 72 HB2 0.00 -0.06 0.16 -0.04 3.15 3.21 3dfzB1 PHE 72 HB3 0.01 0.23 0.22 -0.04 3.06 3.48 3dfzB1 PHE 72 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.19 3dfzB1 PHE 72 HE2 -0.08 -0.03 -0.09 -0.04 7.38 7.14 3dfzB1 PHE 72 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.12 3dfzB1 PHE 73 H 0.20 0.38 0.13 -0.55 8.34 8.49 3dfzB1 PHE 73 HA -0.27 0.25 0.89 -0.75 4.62 4.74 3dfzB1 PHE 73 HB2 -0.21 0.02 -0.16 -0.04 3.15 2.76 3dfzB1 PHE 73 HB3 -0.11 -0.04 0.05 -0.04 3.06 2.92 3dfzB1 PHE 73 HD2 -0.32 0.03 -0.18 -0.04 7.28 6.76 3dfzB1 PHE 73 HE2 -0.15 -0.04 -0.23 -0.04 7.38 6.92 3dfzB1 PHE 73 HZ -0.02 -0.04 -0.18 -0.04 7.32 7.04 3dfzB1 ILE 74 H -0.15 0.59 0.13 -0.55 8.25 8.27 3dfzB1 ILE 74 HA -0.25 0.23 1.03 -0.75 4.18 4.43 3dfzB1 ILE 74 HB -0.10 0.11 0.17 -0.04 1.89 2.03 3dfzB1 ILE 74 HG12 -0.06 -0.06 -0.06 -0.04 1.49 1.27 3dfzB1 ILE 74 HG13 -0.06 0.05 -0.29 -0.04 1.21 0.87 3dfzB1 ILE 74 HG23 -0.08 -0.03 -0.21 -0.04 0.93 0.57 3dfzB1 ILE 74 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 3dfzB1 VAL 75 H -0.30 0.78 0.37 -0.55 8.24 8.53 3dfzB1 VAL 75 HA -0.27 0.12 1.02 -0.75 4.13 4.24 3dfzB1 VAL 75 HB -0.07 -0.04 0.16 -0.04 2.12 2.13 3dfzB1 VAL 75 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.76 3dfzB1 VAL 75 HG23 -0.39 0.02 -0.17 -0.04 0.95 0.36 3dfzB1 VAL 76 H -0.06 0.82 0.34 -0.55 8.24 8.79 3dfzB1 VAL 76 HA -0.01 0.12 0.97 -0.75 4.13 4.46 3dfzB1 VAL 76 HB -0.00 -0.03 0.27 -0.04 2.12 2.31 3dfzB1 VAL 76 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.88 3dfzB1 VAL 76 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.83 3dfzB1 ALA 77 H 0.01 0.92 0.22 -0.55 8.40 9.00 3dfzB1 ALA 77 HA 0.02 0.13 0.76 -0.75 4.34 4.50 3dfzB1 ALA 77 HB3 0.03 -0.02 -0.16 -0.04 1.41 1.21 3dfzB1 THR 78 H 0.02 0.13 -0.03 -0.55 8.28 7.86 3dfzB1 THR 78 HA 0.02 0.05 0.90 -0.75 4.39 4.61 3dfzB1 THR 78 HB 0.01 0.08 -0.00 -0.04 4.32 4.37 3dfzB1 THR 78 HG23 0.02 0.04 -0.03 -0.04 1.22 1.21 3dfzB1 ASN 79 H 0.01 -0.09 0.24 -0.55 8.53 8.15 3dfzB1 ASN 79 HA 0.02 0.27 0.59 -0.75 4.76 4.89 3dfzB1 ASN 79 HB2 0.01 -0.08 0.05 -0.04 2.88 2.82 3dfzB1 ASN 79 HB3 0.01 0.05 0.08 -0.04 2.79 2.88 3dfzB1 ASN 79 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 3dfzB1 ASN 79 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 3dfzB1 ASP 80 H 0.01 -0.09 0.21 -0.55 8.40 7.98 3dfzB1 ASP 80 HA 0.01 0.19 0.75 -0.75 4.63 4.82 3dfzB1 ASP 80 HB2 -0.00 -0.06 0.24 -0.04 2.71 2.84 3dfzB1 ASP 80 HB3 -0.00 -0.00 0.11 -0.04 2.70 2.77 3dfzB1 GLN 81 H 0.01 0.25 0.21 -0.55 8.47 8.40 3dfzB1 GLN 81 HA 0.03 0.13 0.26 -0.75 4.36 4.02 3dfzB1 GLN 81 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 3dfzB1 GLN 81 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 3dfzB1 GLN 81 HG2 0.01 -0.06 0.11 -0.04 2.40 2.42 3dfzB1 GLN 81 HG3 0.02 0.02 -0.14 -0.04 2.39 2.25 3dfzB1 GLN 81 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 3dfzB1 GLN 81 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 3dfzB1 ALA 82 H 0.02 0.03 -0.20 -0.55 8.40 7.70 3dfzB1 ALA 82 HA 0.05 0.16 0.44 -0.75 4.34 4.24 3dfzB1 ALA 82 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 3dfzB1 VAL 83 H 0.01 0.03 -0.18 -0.55 8.24 7.55 3dfzB1 VAL 83 HA 0.02 0.13 0.50 -0.75 4.13 4.02 3dfzB1 VAL 83 HB 0.02 0.03 0.17 -0.04 2.12 2.29 3dfzB1 VAL 83 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 3dfzB1 VAL 83 HG23 -0.04 -0.02 0.10 -0.04 0.95 0.96 3dfzB1 ASN 84 H 0.04 0.30 -0.08 -0.55 8.53 8.24 3dfzB1 ASN 84 HA 0.05 -0.02 0.34 -0.75 4.76 4.38 3dfzB1 ASN 84 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 3dfzB1 ASN 84 HB3 0.04 0.10 -0.10 -0.04 2.79 2.79 3dfzB1 ASN 84 HD21 0.03 -0.03 -0.33 -0.04 7.03 6.65 3dfzB1 ASN 84 HD22 0.03 0.12 -0.38 -0.04 7.74 7.47 3dfzB1 LYS 85 H 0.07 0.42 -0.30 -0.55 8.42 8.05 3dfzB1 LYS 85 HA 0.04 0.03 0.31 -0.75 4.32 3.95 3dfzB1 LYS 85 HB2 0.08 0.01 0.11 -0.04 1.87 2.03 3dfzB1 LYS 85 HB3 0.05 -0.00 -0.02 -0.04 1.79 1.78 3dfzB1 LYS 85 HG2 0.04 -0.04 0.01 -0.04 1.46 1.42 3dfzB1 LYS 85 HG3 0.04 0.51 0.15 -0.04 1.46 2.12 3dfzB1 LYS 85 HD2 0.04 -0.12 -0.13 -0.04 1.69 1.45 3dfzB1 LYS 85 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 3dfzB1 LYS 85 HE2 0.03 -0.11 -0.14 -0.04 2.99 2.73 3dfzB1 LYS 85 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 3dfzB1 PHE 86 H 0.21 0.54 -0.07 -0.55 8.34 8.47 3dfzB1 PHE 86 HA 0.00 -0.00 0.37 -0.75 4.62 4.23 3dfzB1 PHE 86 HB2 0.00 -0.02 0.14 -0.04 3.15 3.23 3dfzB1 PHE 86 HB3 -0.00 0.01 0.24 -0.04 3.06 3.27 3dfzB1 PHE 86 HD2 -0.00 -0.01 -0.15 -0.04 7.28 7.08 3dfzB1 PHE 86 HE2 -0.00 0.01 -0.30 -0.04 7.38 7.04 3dfzB1 PHE 86 HZ 0.00 -0.23 -0.15 -0.04 7.32 6.90 3dfzB1 VAL 87 H 0.24 0.54 -0.06 -0.55 8.24 8.40 3dfzB1 VAL 87 HA 0.02 -0.00 0.42 -0.75 4.13 3.81 3dfzB1 VAL 87 HB 0.04 0.04 0.05 -0.04 2.12 2.21 3dfzB1 VAL 87 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 3dfzB1 VAL 87 HG23 0.13 0.03 -0.06 -0.04 0.95 1.00 3dfzB1 LYS 88 H 0.02 0.50 -0.17 -0.55 8.42 8.22 3dfzB1 LYS 88 HA -0.02 0.00 0.20 -0.75 4.32 3.75 3dfzB1 LYS 88 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 3dfzB1 LYS 88 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 3dfzB1 LYS 88 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 3dfzB1 LYS 88 HG3 -0.00 -0.00 -0.00 -0.04 1.46 1.41 3dfzB1 LYS 88 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 3dfzB1 LYS 88 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 3dfzB1 LYS 88 HE2 0.00 0.08 -0.06 -0.04 2.99 2.97 3dfzB1 LYS 88 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.80 3dfzB1 ILE 91 HA -0.07 -0.16 0.31 -0.75 4.18 3.51 3dfzB1 ILE 91 HB -0.04 -0.06 0.03 -0.04 1.89 1.77 3dfzB1 ILE 91 HG12 -0.05 0.33 -0.34 -0.04 1.49 1.40 3dfzB1 ILE 91 HG13 -0.04 -0.01 -0.58 -0.04 1.21 0.54 3dfzB1 ILE 91 HG23 -0.05 -0.01 0.07 -0.04 0.93 0.91 3dfzB1 ILE 91 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.61 3dfzB1 LYS 92 H -0.03 0.05 0.14 -0.55 8.42 8.02 3dfzB1 LYS 92 HA -0.03 0.06 0.68 -0.75 4.32 4.27 3dfzB1 LYS 92 HB2 -0.02 0.01 0.12 -0.04 1.87 1.95 3dfzB1 LYS 92 HB3 -0.02 0.02 0.20 -0.04 1.79 1.94 3dfzB1 LYS 92 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.42 3dfzB1 LYS 92 HG3 -0.02 0.01 0.08 -0.04 1.46 1.48 3dfzB1 LYS 92 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 3dfzB1 LYS 92 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 3dfzB1 LYS 92 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 3dfzB1 LYS 92 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 3dfzB1 ASN 93 H -0.02 0.05 0.18 -0.55 8.53 8.20 3dfzB1 ASN 93 HA -0.02 0.19 0.72 -0.75 4.76 4.89 3dfzB1 ASN 93 HB2 -0.02 -0.01 0.10 -0.04 2.88 2.92 3dfzB1 ASN 93 HB3 -0.02 -0.08 0.12 -0.04 2.79 2.77 3dfzB1 ASN 93 HD21 -0.02 0.03 0.02 -0.04 7.03 7.03 3dfzB1 ASN 93 HD22 -0.02 -0.04 0.09 -0.04 7.74 7.73 3dfzB1 ASP 94 H -0.02 0.13 0.07 -0.55 8.40 8.03 3dfzB1 ASP 94 HA -0.02 -0.00 0.29 -0.75 4.63 4.14 3dfzB1 ASP 94 HB2 -0.01 0.20 0.01 -0.04 2.71 2.86 3dfzB1 ASP 94 HB3 -0.01 0.01 0.13 -0.04 2.70 2.78 3dfzB1 GLN 95 H -0.03 0.09 -1.16 -0.55 8.47 6.82 3dfzB1 GLN 95 HA -0.05 0.09 0.54 -0.75 4.36 4.18 3dfzB1 GLN 95 HB2 -0.03 -0.07 -0.02 -0.04 2.15 1.99 3dfzB1 GLN 95 HB3 -0.03 0.30 0.04 -0.04 2.02 2.29 3dfzB1 GLN 95 HG2 -0.03 -0.01 -0.09 -0.04 2.40 2.22 3dfzB1 GLN 95 HG3 -0.04 -0.03 -0.54 -0.04 2.39 1.75 3dfzB1 GLN 95 HE21 -0.03 0.26 -0.15 -0.04 6.97 7.01 3dfzB1 GLN 95 HE22 -0.05 0.32 -0.07 -0.04 7.69 7.85 3dfzB1 LEU 96 H -0.14 0.26 0.21 -0.55 8.37 8.16 3dfzB1 LEU 96 HA -0.04 -0.05 0.45 -0.75 4.35 3.96 3dfzB1 LEU 96 HB2 -0.23 0.30 0.32 -0.04 1.64 1.99 3dfzB1 LEU 96 HB3 0.01 -0.11 -0.02 -0.04 1.64 1.49 3dfzB1 LEU 96 HG -0.39 0.09 0.10 -0.04 1.64 1.40 3dfzB1 LEU 96 HD13 -0.61 -0.02 -0.06 -0.04 0.93 0.20 3dfzB1 LEU 96 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.65 3dfzB1 VAL 97 H 0.05 0.09 0.24 -0.55 8.24 8.07 3dfzB1 VAL 97 HA -0.05 0.31 0.80 -0.75 4.13 4.44 3dfzB1 VAL 97 HB -0.03 0.17 -0.21 -0.04 2.12 2.01 3dfzB1 VAL 97 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 3dfzB1 VAL 97 HG23 -0.04 -0.03 -0.23 -0.04 0.95 0.61 3dfzB1 ASN 98 H -0.12 0.77 0.38 -0.55 8.53 9.01 3dfzB1 ASN 98 HA 0.06 0.27 1.01 -0.75 4.76 5.35 3dfzB1 ASN 98 HB2 0.25 0.02 -0.06 -0.04 2.88 3.05 3dfzB1 ASN 98 HB3 -0.05 -0.04 0.20 -0.04 2.79 2.86 3dfzB1 ASN 98 HD21 0.05 -0.09 -0.09 -0.04 7.03 6.86 3dfzB1 ASN 98 HD22 0.07 0.59 0.00 -0.04 7.74 8.36 3dfzB1 MET 99 H 0.01 0.19 0.07 -0.55 8.47 8.19 3dfzB1 MET 99 HA -0.00 0.08 0.84 -0.75 4.52 4.69 3dfzB1 MET 99 HB2 -0.00 0.00 0.09 -0.04 2.15 2.20 3dfzB1 MET 99 HB3 0.01 0.09 -0.04 -0.04 2.03 2.05 3dfzB1 MET 99 HG2 -0.00 -0.12 -0.25 -0.04 2.63 2.21 3dfzB1 MET 99 HG3 -0.00 0.17 -0.38 -0.04 2.56 2.31 3dfzB1 MET 99 HE3 -0.01 0.01 -0.17 -0.04 2.10 1.90 3dfzB1 ALA 100 H 0.01 0.49 0.07 -0.55 8.40 8.42 3dfzB1 ALA 100 HA 0.02 0.04 0.33 -0.75 4.34 3.98 3dfzB1 ALA 100 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3dfzB1 SER 101 H 0.02 0.18 -0.15 -0.55 8.46 7.96 3dfzB1 SER 101 HA 0.03 0.04 0.32 -0.75 4.49 4.13 3dfzB1 SER 101 HB2 0.03 -0.03 -0.03 -0.04 3.95 3.87 3dfzB1 SER 101 HB3 0.03 0.00 0.12 -0.04 3.93 4.04 3dfzB1 SER 102 H 0.02 0.25 -0.89 -0.55 8.46 7.29 3dfzB1 SER 102 HA -0.01 0.23 0.10 -0.75 4.49 4.06 3dfzB1 SER 102 HB2 0.09 -0.05 0.20 -0.04 3.95 4.15 3dfzB1 SER 102 HB3 0.04 0.01 -0.02 -0.04 3.93 3.93 3dfzB1 PHE 103 H 0.20 -0.00 0.16 -0.55 8.34 8.15 3dfzB1 PHE 103 HA 0.01 0.03 0.39 -0.75 4.62 4.30 3dfzB1 PHE 103 HB2 0.01 0.00 0.13 -0.04 3.15 3.25 3dfzB1 PHE 103 HB3 0.01 -0.02 0.16 -0.04 3.06 3.17 3dfzB1 PHE 103 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.19 3dfzB1 PHE 103 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 3dfzB1 PHE 103 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 3dfzB1 SER 104 H 0.15 0.01 0.03 -0.55 8.46 8.11 3dfzB1 SER 104 HA -0.10 0.06 0.49 -0.75 4.49 4.19 3dfzB1 SER 104 HB2 0.02 0.04 0.10 -0.04 3.95 4.08 3dfzB1 SER 104 HB3 0.10 -0.07 0.11 -0.04 3.93 4.02 3dfzB1 ASP 105 H -0.05 0.09 0.15 -0.55 8.40 8.04 3dfzB1 ASP 105 HA -0.04 0.13 0.63 -0.75 4.63 4.59 3dfzB1 ASP 105 HB2 -0.04 0.01 0.08 -0.04 2.71 2.72 3dfzB1 ASP 105 HB3 -0.03 0.08 0.05 -0.04 2.70 2.76 3dfzB1 GLY 106 H -0.01 0.02 0.14 -0.55 8.43 8.03 3dfzB1 GLY 106 HA2 -0.00 0.22 0.71 -0.51 4.01 4.43 3dfzB1 GLY 106 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 3dfzB1 ASN 107 H 0.01 0.24 0.24 -0.55 8.53 8.47 3dfzB1 ASN 107 HA -0.00 0.21 0.87 -0.75 4.76 5.08 3dfzB1 ASN 107 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 3dfzB1 ASN 107 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 3dfzB1 ASN 107 HD21 -0.03 0.14 -0.56 -0.04 7.03 6.53 3dfzB1 ASN 107 HD22 -0.02 -0.08 -0.13 -0.04 7.74 7.47 3dfzB1 ILE 108 H 0.03 0.32 0.12 -0.55 8.25 8.17 3dfzB1 ILE 108 HA 0.01 0.21 0.88 -0.75 4.18 4.52 3dfzB1 ILE 108 HB 0.21 -0.04 -0.28 -0.04 1.89 1.75 3dfzB1 ILE 108 HG12 0.04 -0.14 -0.26 -0.04 1.49 1.09 3dfzB1 ILE 108 HG13 0.09 -0.02 -0.19 -0.04 1.21 1.06 3dfzB1 ILE 108 HG23 0.09 -0.00 -0.23 -0.04 0.93 0.75 3dfzB1 ILE 108 HD13 -0.11 0.07 -0.05 -0.04 0.88 0.75 3dfzB1 GLN 109 H 0.01 0.28 0.09 -0.55 8.47 8.31 3dfzB1 GLN 109 HA 0.03 0.12 0.75 -0.75 4.36 4.50 3dfzB1 GLN 109 HB2 0.00 0.03 -0.03 -0.04 2.15 2.11 3dfzB1 GLN 109 HB3 0.00 -0.02 -0.14 -0.04 2.02 1.82 3dfzB1 GLN 109 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.31 3dfzB1 GLN 109 HG3 -0.01 0.03 -0.27 -0.04 2.39 2.10 3dfzB1 GLN 109 HE21 -0.03 0.05 -0.08 -0.04 6.97 6.87 3dfzB1 GLN 109 HE22 -0.04 0.04 -0.11 -0.04 7.69 7.54 3dfzB1 ILE 110 H 0.04 0.14 0.05 -0.55 8.25 7.93 3dfzB1 ILE 110 HA 0.03 0.27 0.97 -0.75 4.18 4.71 3dfzB1 ILE 110 HB 0.06 -0.07 0.11 -0.04 1.89 1.94 3dfzB1 ILE 110 HG12 0.13 0.07 -0.06 -0.04 1.49 1.58 3dfzB1 ILE 110 HG13 0.11 -0.04 -0.41 -0.04 1.21 0.84 3dfzB1 ILE 110 HG23 0.05 0.04 -0.10 -0.04 0.93 0.88 3dfzB1 ILE 110 HD13 0.17 -0.02 -0.09 -0.04 0.88 0.91 3dfzB1 PRO 111 HA 0.00 -0.04 0.41 -0.51 4.44 4.30 3dfzB1 PRO 111 HB2 -0.02 0.10 -0.06 -0.04 2.28 2.26 3dfzB1 PRO 111 HB3 -0.02 -0.06 -0.14 -0.04 2.02 1.77 3dfzB1 PRO 111 HG2 -0.02 0.05 -0.06 -0.04 2.03 1.96 3dfzB1 PRO 111 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.97 3dfzB1 PRO 111 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 3dfzB1 PRO 111 HD3 -0.01 0.26 0.12 -0.04 3.65 3.98 3dfzB1 ALA 112 H 0.01 0.37 0.34 -0.55 8.40 8.58 3dfzB1 ALA 112 HA 0.03 0.10 0.75 -0.75 4.34 4.46 3dfzB1 ALA 112 HB3 0.04 -0.02 0.09 -0.04 1.41 1.49 3dfzB1 GLN 113 H 0.05 0.24 0.22 -0.55 8.47 8.43 3dfzB1 GLN 113 HA -0.02 0.37 0.96 -0.75 4.36 4.91 3dfzB1 GLN 113 HB2 0.00 -0.06 -0.00 -0.04 2.15 2.04 3dfzB1 GLN 113 HB3 -0.05 0.03 -0.03 -0.04 2.02 1.94 3dfzB1 GLN 113 HG2 -0.06 -0.01 -0.10 -0.04 2.40 2.20 3dfzB1 GLN 113 HG3 -0.02 0.03 -0.71 -0.04 2.39 1.65 3dfzB1 GLN 113 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 3dfzB1 GLN 113 HE22 0.00 0.21 -0.14 -0.04 7.69 7.73 3dfzB1 PHE 114 H -0.21 0.47 0.31 -0.55 8.34 8.35 3dfzB1 PHE 114 HA -0.01 0.11 0.33 -0.75 4.62 4.30 3dfzB1 PHE 114 HB2 0.00 0.00 0.17 -0.04 3.15 3.28 3dfzB1 PHE 114 HB3 -0.00 0.01 0.06 -0.04 3.06 3.08 3dfzB1 PHE 114 HD2 -0.01 0.03 -0.22 -0.04 7.28 7.04 3dfzB1 PHE 114 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 3dfzB1 PHE 114 HZ -0.04 0.06 -0.27 -0.04 7.32 7.03 3dfzB1 SER 115 H 0.19 0.22 0.19 -0.55 8.46 8.51 3dfzB1 SER 115 HA -0.15 0.34 0.97 -0.75 4.49 4.90 3dfzB1 SER 115 HB2 -0.01 -0.08 -0.10 -0.04 3.95 3.72 3dfzB1 SER 115 HB3 0.03 -0.10 0.02 -0.04 3.93 3.83 3dfzB1 ARG 116 H -0.02 0.63 0.01 -0.55 8.46 8.53 3dfzB1 ARG 116 HA 0.14 0.09 0.40 -0.75 4.34 4.21 3dfzB1 ARG 116 HB2 0.17 -0.02 0.03 -0.04 1.90 2.04 3dfzB1 ARG 116 HB3 0.23 -0.18 -0.11 -0.04 1.80 1.69 3dfzB1 ARG 116 HG2 0.39 0.01 -0.31 -0.04 1.67 1.71 3dfzB1 ARG 116 HG3 0.32 0.07 -0.19 -0.04 1.67 1.83 3dfzB1 ARG 116 HD2 0.19 -0.20 -0.21 -0.04 3.22 2.96 3dfzB1 ARG 116 HD3 0.21 0.16 0.17 -0.04 3.22 3.72 3dfzB1 GLY 117 H 0.06 0.15 -0.07 -0.55 8.43 8.02 3dfzB1 GLY 117 HA2 0.02 0.05 0.32 -0.51 4.01 3.88 3dfzB1 GLY 117 HA3 0.04 0.08 0.61 -0.51 4.01 4.23 3dfzB1 ARG 118 H -0.01 0.12 0.18 -0.55 8.46 8.21 3dfzB1 ARG 118 HA -0.06 0.12 0.46 -0.75 4.34 4.11 3dfzB1 ARG 118 HB2 -0.03 -0.00 0.06 -0.04 1.90 1.89 3dfzB1 ARG 118 HB3 -0.06 0.02 0.09 -0.04 1.80 1.80 3dfzB1 ARG 118 HG2 -0.16 0.03 -0.01 -0.04 1.67 1.49 3dfzB1 ARG 118 HG3 -0.10 -0.08 0.01 -0.04 1.67 1.45 3dfzB1 ARG 118 HD2 -0.10 0.11 -0.03 -0.04 3.22 3.16 3dfzB1 ARG 118 HD3 -0.22 0.01 0.02 -0.04 3.22 2.98 3dfzB1 LEU 119 H 0.01 0.45 -0.26 -0.55 8.37 8.03 3dfzB1 LEU 119 HA -0.06 0.07 0.48 -0.75 4.35 4.09 3dfzB1 LEU 119 HB2 0.04 -0.01 0.06 -0.04 1.64 1.70 3dfzB1 LEU 119 HB3 0.03 0.02 0.09 -0.04 1.64 1.73 3dfzB1 LEU 119 HG -0.24 -0.02 -0.43 -0.04 1.64 0.92 3dfzB1 LEU 119 HD13 -0.15 -0.00 -0.03 -0.04 0.93 0.71 3dfzB1 LEU 119 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.57 3dfzB1 SER 120 H -0.14 0.23 0.21 -0.55 8.46 8.22 3dfzB1 SER 120 HA -0.25 0.24 1.01 -0.75 4.49 4.73 3dfzB1 SER 120 HB2 -0.11 0.06 -0.20 -0.04 3.95 3.67 3dfzB1 SER 120 HB3 -0.12 -0.02 0.05 -0.04 3.93 3.80 3dfzB1 LEU 121 H -0.53 0.66 0.29 -0.55 8.37 8.24 3dfzB1 LEU 121 HA -0.26 0.13 0.87 -0.75 4.35 4.34 3dfzB1 LEU 121 HB2 -0.97 -0.02 0.03 -0.04 1.64 0.64 3dfzB1 LEU 121 HB3 -0.27 0.01 -0.07 -0.04 1.64 1.26 3dfzB1 LEU 121 HG -0.59 -0.06 -0.33 -0.04 1.64 0.62 3dfzB1 LEU 121 HD13 -0.42 0.00 -0.11 -0.04 0.93 0.36 3dfzB1 LEU 121 HD23 -0.31 0.05 0.00 -0.04 0.89 0.59 3dfzB1 ALA 122 H -0.14 0.21 0.14 -0.55 8.40 8.07 3dfzB1 ALA 122 HA -0.06 0.40 1.07 -0.75 4.34 4.99 3dfzB1 ALA 122 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 3dfzB1 ILE 123 H -0.01 0.77 0.25 -0.55 8.25 8.71 3dfzB1 ILE 123 HA -0.01 0.20 0.99 -0.75 4.18 4.61 3dfzB1 ILE 123 HB 0.04 -0.06 0.04 -0.04 1.89 1.86 3dfzB1 ILE 123 HG12 0.06 -0.01 -0.21 -0.04 1.49 1.30 3dfzB1 ILE 123 HG13 0.01 0.08 -0.50 -0.04 1.21 0.77 3dfzB1 ILE 123 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.74 3dfzB1 ILE 123 HD13 0.13 0.03 -0.27 -0.04 0.88 0.73 3dfzB1 SER 124 H -0.00 0.35 0.20 -0.55 8.46 8.46 3dfzB1 SER 124 HA 0.00 0.07 0.82 -0.75 4.49 4.63 3dfzB1 SER 124 HB2 -0.01 0.09 -0.18 -0.04 3.95 3.81 3dfzB1 SER 124 HB3 -0.01 0.13 -0.02 -0.04 3.93 3.99 3dfzB1 THR 125 H 0.00 0.06 0.11 -0.55 8.28 7.90 3dfzB1 THR 125 HA 0.01 0.35 0.73 -0.75 4.39 4.72 3dfzB1 THR 125 HB 0.01 0.09 0.17 -0.04 4.32 4.54 3dfzB1 THR 125 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 3dfzB1 ASP 126 H -0.00 0.09 -0.01 -0.55 8.40 7.92 3dfzB1 ASP 126 HA -0.02 0.10 0.28 -0.75 4.63 4.23 3dfzB1 ASP 126 HB2 -0.00 0.02 -0.27 -0.04 2.71 2.41 3dfzB1 ASP 126 HB3 -0.01 0.08 0.13 -0.04 2.70 2.86 3dfzB1 GLY 127 H -0.02 -0.09 -0.20 -0.55 8.43 7.57 3dfzB1 GLY 127 HA2 -0.03 -0.06 0.20 -0.51 4.01 3.61 3dfzB1 GLY 127 HA3 -0.08 0.18 0.37 -0.51 4.01 3.97 3dfzB1 ALA 128 H -0.01 0.54 -0.59 -0.55 8.40 7.79 3dfzB1 ALA 128 HA 0.01 0.10 0.45 -0.75 4.34 4.14 3dfzB1 ALA 128 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3dfzB1 SER 129 H 0.01 -0.01 -0.37 -0.55 8.46 7.54 3dfzB1 SER 129 HA 0.03 0.24 0.61 -0.75 4.49 4.62 3dfzB1 SER 129 HB2 0.02 0.27 -0.18 -0.04 3.95 4.01 3dfzB1 SER 129 HB3 0.02 -0.04 0.05 -0.04 3.93 3.91 3dfzB1 PRO 130 HA 0.02 0.04 0.47 -0.51 4.44 4.46 3dfzB1 PRO 130 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 3dfzB1 PRO 130 HB3 0.02 0.07 0.09 -0.04 2.02 2.17 3dfzB1 PRO 130 HG2 0.04 0.10 0.07 -0.04 2.03 2.20 3dfzB1 PRO 130 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 3dfzB1 PRO 130 HD2 0.04 0.16 0.14 -0.04 3.68 3.97 3dfzB1 PRO 130 HD3 0.02 0.31 -0.10 -0.04 3.65 3.83 3dfzB1 LEU 131 H 0.02 0.15 -0.26 -0.55 8.37 7.73 3dfzB1 LEU 131 HA 0.02 0.11 0.53 -0.75 4.35 4.26 3dfzB1 LEU 131 HB2 0.02 0.00 0.05 -0.04 1.64 1.67 3dfzB1 LEU 131 HB3 0.01 0.05 0.00 -0.04 1.64 1.67 3dfzB1 LEU 131 HG 0.02 -0.08 0.00 -0.04 1.64 1.55 3dfzB1 LEU 131 HD13 0.02 0.03 0.01 -0.04 0.93 0.94 3dfzB1 LEU 131 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 3dfzB1 LEU 132 H 0.02 0.12 -0.12 -0.55 8.37 7.84 3dfzB1 LEU 132 HA 0.01 0.08 0.59 -0.75 4.35 4.28 3dfzB1 LEU 132 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 3dfzB1 LEU 132 HB3 0.02 0.07 0.10 -0.04 1.64 1.78 3dfzB1 LEU 132 HG 0.02 -0.02 -0.20 -0.04 1.64 1.40 3dfzB1 LEU 132 HD13 0.01 -0.00 0.02 -0.04 0.93 0.93 3dfzB1 LEU 132 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3dfzB1 THR 133 H 0.02 0.43 -0.16 -0.55 8.28 8.02 3dfzB1 THR 133 HA 0.02 0.02 0.27 -0.75 4.39 3.95 3dfzB1 THR 133 HB 0.02 0.16 0.12 -0.04 4.32 4.58 3dfzB1 THR 133 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 3dfzB1 LYS 134 H 0.02 0.46 -0.18 -0.55 8.42 8.17 3dfzB1 LYS 134 HA 0.02 0.03 0.53 -0.75 4.32 4.14 3dfzB1 LYS 134 HB2 0.02 0.02 0.13 -0.04 1.87 1.99 3dfzB1 LYS 134 HB3 0.01 0.07 0.20 -0.04 1.79 2.04 3dfzB1 LYS 134 HG2 0.00 0.01 -0.20 -0.04 1.46 1.23 3dfzB1 LYS 134 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 3dfzB1 LYS 134 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3dfzB1 LYS 134 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3dfzB1 LYS 134 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3dfzB1 LYS 134 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3dfzB1 ARG 135 H 0.01 0.65 -0.06 -0.55 8.46 8.51 3dfzB1 ARG 135 HA 0.00 -0.00 0.46 -0.75 4.34 4.05 3dfzB1 ARG 135 HB2 0.01 0.00 0.13 -0.04 1.90 2.01 3dfzB1 ARG 135 HB3 0.01 0.07 0.22 -0.04 1.80 2.06 3dfzB1 ARG 135 HG2 0.01 -0.01 -0.31 -0.04 1.67 1.31 3dfzB1 ARG 135 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 3dfzB1 ARG 135 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3dfzB1 ARG 135 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 3dfzB1 ILE 136 H 0.02 0.68 -0.11 -0.55 8.25 8.29 3dfzB1 ILE 136 HA 0.03 0.00 0.43 -0.75 4.18 3.89 3dfzB1 ILE 136 HB 0.03 0.08 0.07 -0.04 1.89 2.03 3dfzB1 ILE 136 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.45 3dfzB1 ILE 136 HG13 0.02 0.02 0.01 -0.04 1.21 1.22 3dfzB1 ILE 136 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.78 3dfzB1 ILE 136 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.74 3dfzB1 LYS 137 H 0.03 0.57 -0.14 -0.55 8.42 8.32 3dfzB1 LYS 137 HA 0.12 0.01 0.42 -0.75 4.32 4.11 3dfzB1 LYS 137 HB2 0.07 0.05 0.08 -0.04 1.87 2.03 3dfzB1 LYS 137 HB3 0.02 0.11 0.14 -0.04 1.79 2.02 3dfzB1 LYS 137 HG2 -0.00 -0.02 -0.19 -0.04 1.46 1.20 3dfzB1 LYS 137 HG3 0.24 -0.03 -0.17 -0.04 1.46 1.46 3dfzB1 LYS 137 HD2 0.07 -0.06 -0.05 -0.04 1.69 1.60 3dfzB1 LYS 137 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 3dfzB1 LYS 137 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 3dfzB1 LYS 137 HE3 0.18 0.05 -0.16 -0.04 2.99 3.01 3dfzB1 GLU 138 H -0.02 0.61 -0.11 -0.55 8.60 8.55 3dfzB1 GLU 138 HA -0.10 0.02 0.59 -0.75 4.29 4.04 3dfzB1 GLU 138 HB2 -0.02 0.18 0.17 -0.04 2.09 2.38 3dfzB1 GLU 138 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 3dfzB1 GLU 138 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 3dfzB1 GLU 138 HG3 -0.02 0.10 0.05 -0.04 2.34 2.43 3dfzB1 ASP 139 H -0.01 0.60 -0.05 -0.55 8.40 8.40 3dfzB1 ASP 139 HA -0.01 0.01 0.52 -0.75 4.63 4.40 3dfzB1 ASP 139 HB2 0.02 0.05 0.16 -0.04 2.71 2.91 3dfzB1 ASP 139 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 3dfzB1 LEU 140 H 0.04 0.73 -0.06 -0.55 8.37 8.52 3dfzB1 LEU 140 HA 0.19 -0.02 0.40 -0.75 4.35 4.17 3dfzB1 LEU 140 HB2 0.26 0.08 0.05 -0.04 1.64 1.99 3dfzB1 LEU 140 HB3 0.38 -0.05 -0.04 -0.04 1.64 1.90 3dfzB1 LEU 140 HG 0.11 0.17 0.03 -0.04 1.64 1.90 3dfzB1 LEU 140 HD13 0.14 -0.03 -0.17 -0.04 0.93 0.83 3dfzB1 LEU 140 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 3dfzB1 SER 141 H -0.27 0.51 -0.22 -0.55 8.46 7.93 3dfzB1 SER 141 HA -0.70 0.10 0.53 -0.75 4.49 3.66 3dfzB1 SER 141 HB2 -0.26 0.06 0.23 -0.04 3.95 3.93 3dfzB1 SER 141 HB3 -0.25 -0.07 -0.07 -0.04 3.93 3.50 3dfzB1 SER 142 H -0.09 0.50 -0.23 -0.55 8.46 8.09 3dfzB1 SER 142 HA -0.04 -0.04 0.42 -0.75 4.49 4.08 3dfzB1 SER 142 HB2 -0.04 0.07 0.16 -0.04 3.95 4.10 3dfzB1 SER 142 HB3 -0.02 0.22 0.21 -0.04 3.93 4.29 3dfzB1 ASN 143 H -0.01 0.44 -0.08 -0.55 8.53 8.33 3dfzB1 ASN 143 HA -0.10 -0.00 0.36 -0.75 4.76 4.26 3dfzB1 ASN 143 HB2 -0.05 0.06 0.08 -0.04 2.88 2.92 3dfzB1 ASN 143 HB3 -0.42 -0.06 -0.01 -0.04 2.79 2.26 3dfzB1 ASN 143 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 3dfzB1 ASN 143 HD22 0.04 0.00 -0.06 -0.04 7.74 7.67 3dfzB1 TYR 144 H 0.13 0.62 -0.31 -0.55 8.29 8.18 3dfzB1 TYR 144 HA -0.03 0.01 0.85 -0.75 4.56 4.63 3dfzB1 TYR 144 HB2 0.13 0.14 0.15 -0.04 3.06 3.44 3dfzB1 TYR 144 HB3 -0.33 -0.08 0.06 -0.04 2.98 2.59 3dfzB1 TYR 144 HD2 -0.82 0.09 0.01 -0.04 7.15 6.39 3dfzB1 TYR 144 HE2 -0.07 -0.03 -0.05 -0.04 6.85 6.66 3dfzB1 ASP 145 H 0.25 0.06 -0.02 -0.55 8.40 8.15 3dfzB1 ASP 145 HA 0.11 0.38 0.89 -0.75 4.63 5.25 3dfzB1 ASP 145 HB2 0.06 -0.10 0.24 -0.04 2.71 2.86 3dfzB1 ASP 145 HB3 0.05 0.30 0.08 -0.04 2.70 3.10 3dfzB1 GLU 146 H 0.09 0.22 0.18 -0.55 8.60 8.54 3dfzB1 GLU 146 HA 0.13 0.08 0.38 -0.75 4.29 4.13 3dfzB1 GLU 146 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 3dfzB1 GLU 146 HB3 0.06 -0.00 0.12 -0.04 1.99 2.13 3dfzB1 GLU 146 HG2 0.05 0.03 0.07 -0.04 2.34 2.45 3dfzB1 GLU 146 HG3 0.07 0.03 0.09 -0.04 2.34 2.49 3dfzB1 SER 147 H 0.09 0.11 -0.32 -0.55 8.46 7.79 3dfzB1 SER 147 HA 0.02 0.08 0.59 -0.75 4.49 4.42 3dfzB1 SER 147 HB2 -0.14 0.10 0.03 -0.04 3.95 3.90 3dfzB1 SER 147 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 3dfzB1 TYR 148 H 0.36 0.56 -0.13 -0.55 8.29 8.54 3dfzB1 TYR 148 HA 0.27 0.05 0.52 -0.75 4.56 4.64 3dfzB1 TYR 148 HB2 0.20 0.20 0.07 -0.04 3.06 3.49 3dfzB1 TYR 148 HB3 0.18 -0.00 0.07 -0.04 2.98 3.18 3dfzB1 TYR 148 HD2 0.22 0.01 0.05 -0.04 7.15 7.39 3dfzB1 TYR 148 HE2 0.15 0.06 0.06 -0.04 6.85 7.08 3dfzB1 THR 149 H 0.19 0.22 -0.37 -0.55 8.28 7.77 3dfzB1 THR 149 HA 0.12 0.13 0.01 -0.75 4.39 3.90 3dfzB1 THR 149 HB 0.10 0.15 0.13 -0.04 4.32 4.66 3dfzB1 THR 149 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.16 3dfzB1 GLN 150 H 0.10 0.34 -0.05 -0.55 8.47 8.32 3dfzB1 GLN 150 HA 0.09 0.06 0.54 -0.75 4.36 4.29 3dfzB1 GLN 150 HB2 0.06 -0.00 0.14 -0.04 2.15 2.31 3dfzB1 GLN 150 HB3 0.07 0.15 0.13 -0.04 2.02 2.33 3dfzB1 GLN 150 HG2 0.08 -0.03 0.07 -0.04 2.40 2.48 3dfzB1 GLN 150 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 3dfzB1 GLN 150 HE21 0.10 0.01 -0.01 -0.04 6.97 7.02 3dfzB1 GLN 150 HE22 0.09 -0.01 0.01 -0.04 7.69 7.74 3dfzB1 TYR 151 H 0.20 0.40 -0.18 -0.55 8.29 8.16 3dfzB1 TYR 151 HA 0.12 0.07 0.54 -0.75 4.56 4.53 3dfzB1 TYR 151 HB2 -0.08 0.16 0.19 -0.04 3.06 3.30 3dfzB1 TYR 151 HB3 -0.02 -0.00 0.19 -0.04 2.98 3.11 3dfzB1 TYR 151 HD2 0.02 0.00 0.01 -0.04 7.15 7.15 3dfzB1 TYR 151 HE2 0.15 0.02 -0.07 -0.04 6.85 6.91 3dfzB1 THR 152 H 0.13 0.60 -0.06 -0.55 8.28 8.40 3dfzB1 THR 152 HA -0.13 0.06 0.50 -0.75 4.39 4.07 3dfzB1 THR 152 HB -0.00 -0.04 0.10 -0.04 4.32 4.35 3dfzB1 THR 152 HG23 0.05 0.02 0.05 -0.04 1.22 1.30 3dfzB1 GLN 153 H 0.10 0.25 -0.47 -0.55 8.47 7.79 3dfzB1 GLN 153 HA 0.07 0.05 0.67 -0.75 4.36 4.40 3dfzB1 GLN 153 HB2 0.06 0.00 0.14 -0.04 2.15 2.31 3dfzB1 GLN 153 HB3 0.11 0.19 0.20 -0.04 2.02 2.47 3dfzB1 GLN 153 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 3dfzB1 GLN 153 HG3 0.11 0.01 -0.22 -0.04 2.39 2.25 3dfzB1 GLN 153 HE21 0.09 0.01 0.02 -0.04 6.97 7.05 3dfzB1 GLN 153 HE22 0.09 0.01 -0.01 -0.04 7.69 7.73 3dfzB1 PHE 154 H 0.26 0.52 0.05 -0.55 8.34 8.61 3dfzB1 PHE 154 HA 0.08 0.01 0.59 -0.75 4.62 4.54 3dfzB1 PHE 154 HB2 0.12 -0.03 0.15 -0.04 3.15 3.34 3dfzB1 PHE 154 HB3 0.14 0.14 0.26 -0.04 3.06 3.55 3dfzB1 PHE 154 HD2 0.11 0.02 -0.02 -0.04 7.28 7.35 3dfzB1 PHE 154 HE2 0.12 0.08 0.01 -0.04 7.38 7.55 3dfzB1 PHE 154 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.19 3dfzB1 LEU 155 H -0.03 0.67 -0.05 -0.55 8.37 8.41 3dfzB1 LEU 155 HA -0.53 0.03 0.34 -0.75 4.35 3.44 3dfzB1 LEU 155 HB2 -0.18 0.02 0.11 -0.04 1.64 1.54 3dfzB1 LEU 155 HB3 -0.20 -0.02 -0.00 -0.04 1.64 1.37 3dfzB1 LEU 155 HG -0.58 0.15 0.03 -0.04 1.64 1.20 3dfzB1 LEU 155 HD13 -0.51 -0.03 -0.05 -0.04 0.93 0.30 3dfzB1 LEU 155 HD23 -0.20 0.02 -0.03 -0.04 0.89 0.64 3dfzB1 TYR 156 H 0.04 0.39 -0.38 -0.55 8.29 7.79 3dfzB1 TYR 156 HA -0.10 0.02 0.51 -0.75 4.56 4.24 3dfzB1 TYR 156 HB2 -0.06 0.10 0.20 -0.04 3.06 3.26 3dfzB1 TYR 156 HB3 -0.04 0.07 0.22 -0.04 2.98 3.18 3dfzB1 TYR 156 HD2 -0.05 0.02 -0.03 -0.04 7.15 7.05 3dfzB1 TYR 156 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 3dfzB1 GLU 157 H 0.03 0.51 -0.04 -0.55 8.60 8.56 3dfzB1 GLU 157 HA -0.10 -0.01 0.45 -0.75 4.29 3.88 3dfzB1 GLU 157 HB2 0.05 0.00 0.14 -0.04 2.09 2.25 3dfzB1 GLU 157 HB3 -0.02 0.11 0.17 -0.04 1.99 2.21 3dfzB1 GLU 157 HG2 -0.02 0.02 -0.18 -0.04 2.34 2.12 3dfzB1 GLU 157 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 3dfzB1 CYS 158 H -0.32 0.56 -0.17 -0.55 8.50 8.03 3dfzB1 CYS 158 HA -0.11 0.02 0.43 -0.75 4.58 4.17 3dfzB1 CYS 158 HB2 -0.37 0.12 0.09 -0.04 2.97 2.77 3dfzB1 CYS 158 HB3 -0.08 -0.04 -0.07 -0.04 2.97 2.74 3dfzB1 ARG 159 H -0.22 0.54 -0.18 -0.55 8.46 8.04 3dfzB1 ARG 159 HA -0.11 -0.03 0.40 -0.75 4.34 3.84 3dfzB1 ARG 159 HB2 -0.17 0.10 0.19 -0.04 1.90 1.98 3dfzB1 ARG 159 HB3 -0.33 0.12 0.23 -0.04 1.80 1.78 3dfzB1 ARG 159 HG2 -0.16 -0.02 0.00 -0.04 1.67 1.45 3dfzB1 ARG 159 HG3 -0.13 -0.04 -0.05 -0.04 1.67 1.41 3dfzB1 ARG 159 HD2 -0.06 -0.04 0.03 -0.04 3.22 3.10 3dfzB1 ARG 159 HD3 -0.09 0.04 0.02 -0.04 3.22 3.15 3dfzB1 VAL 160 H -0.34 0.58 -0.03 -0.55 8.24 7.90 3dfzB1 VAL 160 HA -0.18 -0.02 0.41 -0.75 4.13 3.58 3dfzB1 VAL 160 HB -0.19 0.15 0.20 -0.04 2.12 2.23 3dfzB1 VAL 160 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.72 3dfzB1 VAL 160 HG23 -0.48 0.02 0.03 -0.04 0.95 0.49 3dfzB1 LEU 161 H -0.10 0.59 -0.10 -0.55 8.37 8.21 3dfzB1 LEU 161 HA -0.04 0.02 0.35 -0.75 4.35 3.93 3dfzB1 LEU 161 HB2 -0.07 0.05 0.10 -0.04 1.64 1.69 3dfzB1 LEU 161 HB3 -0.06 0.04 0.01 -0.04 1.64 1.59 3dfzB1 LEU 161 HG -0.05 0.07 0.05 -0.04 1.64 1.67 3dfzB1 LEU 161 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3dfzB1 LEU 161 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3dfzB1 ILE 162 H -0.06 0.49 -0.23 -0.55 8.25 7.90 3dfzB1 ILE 162 HA -0.08 0.04 0.54 -0.75 4.18 3.93 3dfzB1 ILE 162 HB -0.05 0.10 0.12 -0.04 1.89 2.02 3dfzB1 ILE 162 HG12 -0.10 -0.08 -0.01 -0.04 1.49 1.26 3dfzB1 ILE 162 HG13 -0.07 0.07 -0.02 -0.04 1.21 1.15 3dfzB1 ILE 162 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.79 3dfzB1 ILE 162 HD13 0.07 -0.04 -0.18 -0.04 0.88 0.69 3dfzB1 HIS 163 H 0.05 0.57 -0.05 -0.55 8.41 8.42 3dfzB1 HIS 163 HA -0.05 -0.03 0.45 -0.75 4.63 4.25 3dfzB1 HIS 163 HB2 -0.08 0.00 0.13 -0.04 3.26 3.28 3dfzB1 HIS 163 HB3 -0.08 0.17 0.17 -0.04 3.20 3.41 3dfzB1 HIS 163 HD2 -0.04 -0.04 0.05 -0.04 6.97 6.90 3dfzB1 HIS 163 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 3dfzB1 ARG 164 H 0.01 0.30 -0.39 -0.55 8.46 7.83 3dfzB1 ARG 164 HA -0.09 0.15 0.77 -0.75 4.34 4.42 3dfzB1 ARG 164 HB2 0.01 0.05 0.09 -0.04 1.90 2.00 3dfzB1 ARG 164 HB3 0.00 -0.06 0.12 -0.04 1.80 1.82 3dfzB1 ARG 164 HG2 0.21 -0.03 -0.18 -0.04 1.67 1.63 3dfzB1 ARG 164 HG3 0.10 0.23 0.02 -0.04 1.67 1.97 3dfzB1 ARG 164 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 3dfzB1 ARG 164 HD3 0.02 -0.01 0.00 -0.04 3.22 3.20 3dfzB1 LEU 165 H -0.05 0.31 -0.41 -0.55 8.37 7.67 3dfzB1 LEU 165 HA -0.01 0.12 0.80 -0.75 4.35 4.51 3dfzB1 LEU 165 HB2 -0.06 0.27 0.20 -0.04 1.64 2.01 3dfzB1 LEU 165 HB3 -0.02 -0.18 -0.06 -0.04 1.64 1.34 3dfzB1 LEU 165 HG 0.02 -0.19 0.02 -0.04 1.64 1.45 3dfzB1 LEU 165 HD13 -0.01 0.15 0.07 -0.04 0.93 1.10 3dfzB1 LEU 165 HD23 -0.20 -0.02 0.04 -0.04 0.89 0.66 3dfzB1 ASN 166 H 0.02 0.16 0.07 -0.55 8.53 8.23 3dfzB1 ASN 166 HA -0.02 0.19 0.73 -0.75 4.76 4.91 3dfzB1 ASN 166 HB2 0.01 -0.02 0.20 -0.04 2.88 3.04 3dfzB1 ASN 166 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 3dfzB1 ASN 166 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.01 3dfzB1 ASN 166 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 3dfzB1 VAL 167 H -0.01 0.62 -0.35 -0.55 8.24 7.95 3dfzB1 VAL 167 HA 0.04 0.09 0.68 -0.75 4.13 4.18 3dfzB1 VAL 167 HB 0.08 -0.02 -0.23 -0.04 2.12 1.90 3dfzB1 VAL 167 HG13 -0.02 0.04 -0.18 -0.04 0.97 0.77 3dfzB1 VAL 167 HG23 0.13 -0.02 0.04 -0.04 0.95 1.06 3dfzB1 SER 168 H 0.02 0.08 0.13 -0.55 8.46 8.15 3dfzB1 SER 168 HA -0.00 0.18 0.36 -0.75 4.49 4.27 3dfzB1 SER 168 HB2 0.01 -0.12 0.16 -0.04 3.95 3.96 3dfzB1 SER 168 HB3 0.01 0.13 0.14 -0.04 3.93 4.18 3dfzB1 LYS 169 H -0.01 0.19 0.21 -0.55 8.42 8.26 3dfzB1 LYS 169 HA -0.00 0.20 0.54 -0.75 4.32 4.30 3dfzB1 LYS 169 HB2 -0.01 0.12 0.15 -0.04 1.87 2.08 3dfzB1 LYS 169 HB3 -0.01 -0.03 0.20 -0.04 1.79 1.90 3dfzB1 LYS 169 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 3dfzB1 LYS 169 HG3 -0.01 -0.03 -0.50 -0.04 1.46 0.87 3dfzB1 LYS 169 HD2 -0.01 0.05 0.06 -0.04 1.69 1.75 3dfzB1 LYS 169 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 3dfzB1 LYS 169 HE2 -0.02 0.06 -0.01 -0.04 2.99 2.97 3dfzB1 LYS 169 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 3dfzB1 SER 170 H 0.01 0.09 -0.08 -0.55 8.46 7.93 3dfzB1 SER 170 HA 0.04 0.12 0.47 -0.75 4.49 4.36 3dfzB1 SER 170 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 3dfzB1 SER 170 HB3 0.02 -0.03 0.07 -0.04 3.93 3.94 3dfzB1 ARG 171 H 0.03 0.03 -0.33 -0.55 8.46 7.64 3dfzB1 ARG 171 HA 0.04 0.09 0.61 -0.75 4.34 4.32 3dfzB1 ARG 171 HB2 0.03 -0.07 0.09 -0.04 1.90 1.91 3dfzB1 ARG 171 HB3 0.01 0.10 -0.09 -0.04 1.80 1.79 3dfzB1 ARG 171 HG2 0.05 -0.03 0.01 -0.04 1.67 1.66 3dfzB1 ARG 171 HG3 0.06 -0.02 0.04 -0.04 1.67 1.71 3dfzB1 ARG 171 HD2 0.10 0.03 -0.00 -0.04 3.22 3.31 3dfzB1 ARG 171 HD3 0.09 0.05 -0.02 -0.04 3.22 3.30 3dfzB1 LYS 172 H 0.01 0.49 -0.18 -0.55 8.42 8.18 3dfzB1 LYS 172 HA -0.03 0.08 0.37 -0.75 4.32 3.99 3dfzB1 LYS 172 HB2 0.02 0.08 0.17 -0.04 1.87 2.09 3dfzB1 LYS 172 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.72 3dfzB1 LYS 172 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 3dfzB1 LYS 172 HG3 -0.02 0.21 -0.03 -0.04 1.46 1.58 3dfzB1 LYS 172 HD2 -0.03 -0.13 0.03 -0.04 1.69 1.52 3dfzB1 LYS 172 HD3 -0.05 0.06 -0.01 -0.04 1.68 1.64 3dfzB1 LYS 172 HE2 -0.06 -0.13 -0.01 -0.04 2.99 2.74 3dfzB1 LYS 172 HE3 -0.13 0.07 0.10 -0.04 2.99 2.98 3dfzB1 HIS 173 H 0.12 0.39 -0.22 -0.55 8.41 8.16 3dfzB1 HIS 173 HA -0.02 0.00 0.35 -0.75 4.63 4.21 3dfzB1 HIS 173 HB2 -0.01 0.00 0.10 -0.04 3.26 3.31 3dfzB1 HIS 173 HB3 -0.01 0.06 0.12 -0.04 3.20 3.33 3dfzB1 HIS 173 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.91 3dfzB1 HIS 173 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 3dfzB1 GLU 174 H 0.06 0.39 -0.27 -0.55 8.60 8.24 3dfzB1 GLU 174 HA -0.07 0.03 0.40 -0.75 4.29 3.89 3dfzB1 GLU 174 HB2 0.06 0.14 0.19 -0.04 2.09 2.43 3dfzB1 GLU 174 HB3 0.02 0.11 0.12 -0.04 1.99 2.20 3dfzB1 GLU 174 HG2 0.03 0.00 -0.07 -0.04 2.34 2.27 3dfzB1 GLU 174 HG3 0.02 -0.03 0.05 -0.04 2.34 2.35 3dfzB1 LEU 175 H -0.01 0.48 -0.21 -0.55 8.37 8.09 3dfzB1 LEU 175 HA 0.08 0.01 0.44 -0.75 4.35 4.12 3dfzB1 LEU 175 HB2 -0.01 0.15 0.16 -0.04 1.64 1.89 3dfzB1 LEU 175 HB3 0.14 -0.00 -0.03 -0.04 1.64 1.70 3dfzB1 LEU 175 HG -0.04 0.03 0.03 -0.04 1.64 1.62 3dfzB1 LEU 175 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.52 3dfzB1 LEU 175 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 3dfzB1 LEU 176 H -0.06 0.57 -0.05 -0.55 8.37 8.28 3dfzB1 LEU 176 HA -0.13 0.05 0.42 -0.75 4.35 3.93 3dfzB1 LEU 176 HB2 -0.09 0.00 0.09 -0.04 1.64 1.60 3dfzB1 LEU 176 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 3dfzB1 LEU 176 HG -0.04 0.02 0.01 -0.04 1.64 1.59 3dfzB1 LEU 176 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.76 3dfzB1 LEU 176 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 3dfzB1 THR 177 H -0.21 0.41 -0.38 -0.55 8.28 7.55 3dfzB1 THR 177 HA -0.16 0.05 0.57 -0.75 4.39 4.09 3dfzB1 THR 177 HB -0.17 0.11 0.12 -0.04 4.32 4.34 3dfzB1 THR 177 HG23 -0.09 -0.03 -0.04 -0.04 1.22 1.02 3dfzB1 GLU 178 H -0.14 0.46 -0.11 -0.55 8.60 8.26 3dfzB1 GLU 178 HA -0.08 -0.03 0.28 -0.75 4.29 3.71 3dfzB1 GLU 178 HB2 -0.04 0.15 0.19 -0.04 2.09 2.36 3dfzB1 GLU 178 HB3 -0.20 0.18 0.16 -0.04 1.99 2.08 3dfzB1 GLU 178 HG2 -0.02 -0.03 -0.10 -0.04 2.34 2.14 3dfzB1 GLU 178 HG3 0.04 -0.06 0.05 -0.04 2.34 2.33 3dfzB1 ILE 179 H -0.38 0.27 -0.60 -0.55 8.25 6.99 3dfzB1 ILE 179 HA -1.83 0.03 0.23 -0.75 4.18 1.86 3dfzB1 ILE 179 HB -0.32 -0.07 0.08 -0.04 1.89 1.54 3dfzB1 ILE 179 HG12 -0.35 0.13 -0.07 -0.04 1.49 1.15 3dfzB1 ILE 179 HG13 -0.24 0.03 -0.22 -0.04 1.21 0.73 3dfzB1 ILE 179 HG23 -1.41 0.02 -0.06 -0.04 0.93 -0.56 3dfzB1 ILE 179 HD13 -0.34 -0.02 -0.05 -0.04 0.88 0.43 3dfzB1 ILE 180 H -0.15 0.53 -0.46 -0.55 8.25 7.62 3dfzB1 ILE 180 HA 0.15 0.11 0.91 -0.75 4.18 4.60 3dfzB1 ILE 180 HB -0.01 0.11 0.24 -0.04 1.89 2.19 3dfzB1 ILE 180 HG12 -0.09 0.18 0.03 -0.04 1.49 1.57 3dfzB1 ILE 180 HG13 -0.03 -0.06 0.04 -0.04 1.21 1.13 3dfzB1 ILE 180 HG23 0.08 -0.03 -0.02 -0.04 0.93 0.92 3dfzB1 ILE 180 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.67 3dfzB1 ASP 181 H 0.18 0.29 -0.03 -0.55 8.40 8.29 3dfzB1 ASP 181 HA 0.07 0.14 0.11 -0.75 4.63 4.19 3dfzB1 ASP 181 HB2 0.05 -0.12 0.22 -0.04 2.71 2.82 3dfzB1 ASP 181 HB3 0.08 0.30 0.24 -0.04 2.70 3.28 3dfzB1 ASP 182 H 0.00 0.22 0.14 -0.55 8.40 8.21 3dfzB1 ASP 182 HA -0.13 0.12 0.42 -0.75 4.63 4.28 3dfzB1 ASP 182 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.75 3dfzB1 ASP 182 HB3 -0.07 0.04 0.03 -0.04 2.70 2.66 3dfzB1 GLN 183 H -0.06 0.10 -0.15 -0.55 8.47 7.82 3dfzB1 GLN 183 HA -0.15 0.11 0.42 -0.75 4.36 3.99 3dfzB1 GLN 183 HB2 -0.09 0.01 0.06 -0.04 2.15 2.09 3dfzB1 GLN 183 HB3 -0.18 0.06 -0.05 -0.04 2.02 1.81 3dfzB1 GLN 183 HG2 -0.20 -0.04 -0.03 -0.04 2.40 2.08 3dfzB1 GLN 183 HG3 -0.12 0.02 0.01 -0.04 2.39 2.26 3dfzB1 GLN 183 HE21 -0.07 0.03 -0.02 -0.04 6.97 6.88 3dfzB1 GLN 183 HE22 -0.07 -0.00 -0.01 -0.04 7.69 7.56 3dfzB1 TYR 184 H 0.02 0.13 -0.24 -0.55 8.29 7.65 3dfzB1 TYR 184 HA -0.21 0.05 0.56 -0.75 4.56 4.21 3dfzB1 TYR 184 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.04 3dfzB1 TYR 184 HB3 0.08 0.10 -0.01 -0.04 2.98 3.10 3dfzB1 TYR 184 HD2 -0.15 -0.06 -0.07 -0.04 7.15 6.82 3dfzB1 TYR 184 HE2 -0.06 0.07 -0.07 -0.04 6.85 6.74 3dfzB1 ARG 185 H -0.43 0.25 -0.23 -0.55 8.46 7.50 3dfzB1 ARG 185 HA -0.96 0.06 0.49 -0.75 4.34 3.17 3dfzB1 ARG 185 HB2 -1.37 0.02 0.09 -0.04 1.90 0.60 3dfzB1 ARG 185 HB3 -0.52 0.14 0.15 -0.04 1.80 1.53 3dfzB1 ARG 185 HG2 -0.43 -0.02 -0.18 -0.04 1.67 0.99 3dfzB1 ARG 185 HG3 -0.58 0.01 0.01 -0.04 1.67 1.08 3dfzB1 ARG 185 HD2 -1.15 -0.11 -0.16 -0.04 3.22 1.76 3dfzB1 ARG 185 HD3 -1.05 0.01 -0.06 -0.04 3.22 2.08 3dfzB1 LEU 186 H -0.25 0.16 -0.35 -0.55 8.37 7.39 3dfzB1 LEU 186 HA -0.15 0.12 0.45 -0.75 4.35 4.01 3dfzB1 LEU 186 HB2 -0.15 0.06 0.06 -0.04 1.64 1.57 3dfzB1 LEU 186 HB3 -0.11 -0.05 0.12 -0.04 1.64 1.56 3dfzB1 LEU 186 HG -0.23 -0.01 -0.11 -0.04 1.64 1.24 3dfzB1 LEU 186 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 3dfzB1 LEU 186 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 3dfzB1 SER 187 H -0.21 0.34 -0.18 -0.55 8.46 7.87 3dfzB1 SER 187 HA -0.11 0.11 0.88 -0.75 4.49 4.61 3dfzB1 SER 187 HB2 -0.13 0.06 0.08 -0.04 3.95 3.91 3dfzB1 SER 187 HB3 -0.21 0.32 0.22 -0.04 3.93 4.22 3dfzB1 LEU 188 H -0.08 0.20 0.11 -0.55 8.37 8.05 3dfzB1 LEU 188 HA -0.10 0.18 0.53 -0.75 4.35 4.20 3dfzB1 LEU 188 HB2 -0.04 -0.01 0.11 -0.04 1.64 1.66 3dfzB1 LEU 188 HB3 -0.02 0.03 0.06 -0.04 1.64 1.66 3dfzB1 LEU 188 HG -0.05 0.01 -0.01 -0.04 1.64 1.55 3dfzB1 LEU 188 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3dfzB1 LEU 188 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.81 3dfzB1 VAL 189 H -0.07 0.08 -0.04 -0.55 8.24 7.66 3dfzB1 VAL 189 HA -0.02 0.11 0.51 -0.75 4.13 3.98 3dfzB1 VAL 189 HB -0.06 -0.06 0.10 -0.04 2.12 2.06 3dfzB1 VAL 189 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 3dfzB1 VAL 189 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 3dfzB1 LYS 190 H -0.13 0.07 -0.21 -0.55 8.42 7.59 3dfzB1 LYS 190 HA -0.12 0.04 0.31 -0.75 4.32 3.80 3dfzB1 LYS 190 HB2 -0.28 -0.07 0.06 -0.04 1.87 1.54 3dfzB1 LYS 190 HB3 -0.35 0.26 0.11 -0.04 1.79 1.76 3dfzB1 LYS 190 HG2 -1.10 -0.04 -0.23 -0.04 1.46 0.04 3dfzB1 LYS 190 HG3 -1.04 0.03 -0.16 -0.04 1.46 0.25 3dfzB1 LYS 190 HD2 -0.27 -0.01 -0.02 -0.04 1.69 1.34 3dfzB1 LYS 190 HD3 -0.33 -0.03 -0.07 -0.04 1.68 1.21 3dfzB1 LYS 190 HE2 -0.85 -0.05 -0.11 -0.04 2.99 1.93 3dfzB1 LYS 190 HE3 -0.53 0.05 -0.07 -0.04 2.99 2.40 3dfzB1 GLN 191 H -0.20 0.34 -0.27 -0.55 8.47 7.80 3dfzB1 GLN 191 HA -0.32 0.05 0.38 -0.75 4.36 3.72 3dfzB1 GLN 191 HB2 -0.20 -0.01 0.23 -0.04 2.15 2.13 3dfzB1 GLN 191 HB3 -0.26 -0.03 0.05 -0.04 2.02 1.73 3dfzB1 GLN 191 HG2 -1.93 -0.07 0.08 -0.04 2.40 0.45 3dfzB1 GLN 191 HG3 -0.47 0.29 0.18 -0.04 2.39 2.35 3dfzB1 GLN 191 HE21 0.03 -0.10 -0.02 -0.04 6.97 6.84 3dfzB1 GLN 191 HE22 -0.16 0.36 0.14 -0.04 7.69 7.99 3dfzB1 ARG 192 H 0.01 0.58 -0.03 -0.55 8.46 8.47 3dfzB1 ARG 192 HA 0.14 0.00 0.36 -0.75 4.34 4.09 3dfzB1 ARG 192 HB2 0.03 0.04 0.21 -0.04 1.90 2.14 3dfzB1 ARG 192 HB3 0.06 -0.04 0.04 -0.04 1.80 1.81 3dfzB1 ARG 192 HG2 0.07 -0.03 0.06 -0.04 1.67 1.72 3dfzB1 ARG 192 HG3 0.04 0.02 0.15 -0.04 1.67 1.84 3dfzB1 ARG 192 HD2 0.01 -0.00 -0.10 -0.04 3.22 3.09 3dfzB1 ARG 192 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 3dfzB1 GLU 193 H 0.07 0.72 -0.06 -0.55 8.60 8.78 3dfzB1 GLU 193 HA 0.07 0.01 0.54 -0.75 4.29 4.16 3dfzB1 GLU 193 HB2 0.08 0.09 0.02 -0.04 2.09 2.24 3dfzB1 GLU 193 HB3 0.07 -0.04 0.01 -0.04 1.99 1.99 3dfzB1 GLU 193 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 3dfzB1 GLU 193 HG3 0.02 0.15 0.04 -0.04 2.34 2.52 3dfzB1 PHE 194 H 0.33 0.50 -0.25 -0.55 8.34 8.37 3dfzB1 PHE 194 HA 0.15 0.02 0.65 -0.75 4.62 4.69 3dfzB1 PHE 194 HB2 0.38 0.02 0.11 -0.04 3.15 3.62 3dfzB1 PHE 194 HB3 0.43 0.16 0.17 -0.04 3.06 3.79 3dfzB1 PHE 194 HD2 0.19 0.01 -0.10 -0.04 7.28 7.34 3dfzB1 PHE 194 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 3dfzB1 PHE 194 HZ -0.10 -0.02 -0.07 -0.04 7.32 7.09 3dfzB1 LEU 195 H 0.35 0.52 0.03 -0.55 8.37 8.71 3dfzB1 LEU 195 HA 0.04 0.04 0.42 -0.75 4.35 4.11 3dfzB1 LEU 195 HB2 0.15 0.11 0.16 -0.04 1.64 2.02 3dfzB1 LEU 195 HB3 0.09 -0.01 -0.03 -0.04 1.64 1.64 3dfzB1 LEU 195 HG 0.49 0.11 0.03 -0.04 1.64 2.23 3dfzB1 LEU 195 HD13 0.24 -0.03 -0.05 -0.04 0.93 1.05 3dfzB1 LEU 195 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 3dfzB1 GLN 196 H 0.07 0.49 -0.13 -0.55 8.47 8.35 3dfzB1 GLN 196 HA 0.02 0.03 0.39 -0.75 4.36 4.05 3dfzB1 GLN 196 HB2 0.04 0.11 0.11 -0.04 2.15 2.37 3dfzB1 GLN 196 HB3 0.03 -0.05 0.01 -0.04 2.02 1.96 3dfzB1 GLN 196 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 3dfzB1 GLN 196 HG3 0.05 0.30 0.10 -0.04 2.39 2.80 3dfzB1 GLN 196 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 3dfzB1 GLN 196 HE22 0.04 0.02 -0.26 -0.04 7.69 7.45 3dfzB1 GLN 197 H -0.03 0.32 -0.41 -0.55 8.47 7.80 3dfzB1 GLN 197 HA 0.04 -0.01 0.46 -0.75 4.36 4.09 3dfzB1 GLN 197 HB2 0.03 -0.00 0.15 -0.04 2.15 2.29 3dfzB1 GLN 197 HB3 -0.17 0.14 0.26 -0.04 2.02 2.21 3dfzB1 GLN 197 HG2 -0.08 0.03 -0.34 -0.04 2.40 1.97 3dfzB1 GLN 197 HG3 0.14 -0.07 -0.01 -0.04 2.39 2.41 3dfzB1 GLN 197 HE21 0.18 -0.03 -0.03 -0.04 6.97 7.04 3dfzB1 GLN 197 HE22 0.10 -0.02 -0.07 -0.04 7.69 7.66 3dfzB1 ILE 198 H -0.31 0.57 -0.10 -0.55 8.25 7.86 3dfzB1 ILE 198 HA -0.23 -0.01 0.45 -0.75 4.18 3.64 3dfzB1 ILE 198 HB -0.28 -0.00 0.08 -0.04 1.89 1.65 3dfzB1 ILE 198 HG12 -0.35 0.18 0.13 -0.04 1.49 1.40 3dfzB1 ILE 198 HG13 -0.14 0.07 -0.13 -0.04 1.21 0.96 3dfzB1 ILE 198 HG23 -0.78 -0.01 -0.02 -0.04 0.93 0.08 3dfzB1 ILE 198 HD13 -0.12 -0.04 -0.05 -0.04 0.88 0.63 3dfzB1 GLU 199 H 0.01 0.24 -0.89 -0.55 8.60 7.42 3dfzB1 GLU 199 HA 0.02 0.11 0.64 -0.75 4.29 4.31 3dfzB1 GLU 199 HB2 0.02 0.28 0.17 -0.04 2.09 2.52 3dfzB1 GLU 199 HB3 0.01 -0.08 0.00 -0.04 1.99 1.89 3dfzB1 GLU 199 HG2 -0.00 0.23 -0.02 -0.04 2.34 2.50 3dfzB1 GLU 199 HG3 0.01 -0.11 0.01 -0.04 2.34 2.21 3dfzB1 LYS 200 H 0.07 0.26 -0.00 -0.55 8.42 8.19 3dfzB1 LYS 200 HA -0.02 -0.00 0.36 -0.75 4.32 3.91 3dfzB1 LYS 200 HB2 -0.05 -0.04 0.14 -0.04 1.87 1.89 3dfzB1 LYS 200 HB3 -0.09 0.17 0.14 -0.04 1.79 1.97 3dfzB1 LYS 200 HG2 -0.33 -0.04 -0.05 -0.04 1.46 0.99 3dfzB1 LYS 200 HG3 -0.24 0.00 -0.13 -0.04 1.46 1.06 3dfzB1 LYS 200 HD2 -0.08 0.00 0.06 -0.04 1.69 1.63 3dfzB1 LYS 200 HD3 -0.08 -0.01 0.04 -0.04 1.68 1.59 3dfzB1 LYS 200 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 3dfzB1 LYS 200 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.82 3dfzB1 TYR 201 H 0.43 0.11 -0.63 -0.55 8.29 7.64 3dfzB1 TYR 201 HA -0.03 0.09 0.33 -0.75 4.56 4.21 3dfzB1 TYR 201 HB2 -0.05 0.15 -0.01 -0.04 3.06 3.11 3dfzB1 TYR 201 HB3 -0.03 -0.06 -0.02 -0.04 2.98 2.82 3dfzB1 TYR 201 HD2 -0.05 -0.02 -0.06 -0.04 7.15 6.99 3dfzB1 TYR 201 HE2 -0.04 0.08 -0.08 -0.04 6.85 6.77