============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 6 0.840 -1.891 30.925 17.856 -99.200 -91.000 TYR 8 0.840 -9.987 36.318 26.948 -99.200 -91.000 PHE 9 1.000 -14.825 35.627 26.563 -99.200 -91.000 TRP 15 1.040 -15.002 42.687 17.345 -99.200 -91.000 TRP6 15 1.020 -16.634 43.867 18.566 -99.200 -91.000 TYR 28 0.840 -10.562 34.803 11.364 -99.200 -91.000 TYR 53 0.840 1.572 40.829 5.997 -99.200 -91.000 TRP 103 1.040 -6.656 53.011 35.655 -99.200 -91.000 TRP6 103 1.020 -5.455 55.059 35.643 -99.200 -91.000 PHE 112 1.000 -15.046 56.175 24.401 -99.200 -91.000 TYR 126 0.840 -19.491 53.966 8.072 -99.200 -91.000 PHE 148 1.000 -13.947 47.852 32.126 -99.200 -91.000 TYR 155 0.840 -18.233 60.465 26.056 -99.200 -91.000 HIS 160 0.900 -25.942 58.343 13.723 -99.200 -91.000 PHE 171 1.000 -17.225 47.114 12.193 -99.200 -91.000 HIS 175 0.900 -20.722 41.292 19.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cz3A1 GLY 4 HA2 0.02 -0.06 0.19 -0.51 4.01 3.65 2cz3A1 GLY 4 HA3 0.01 -0.05 0.12 -0.51 4.01 3.58 2cz3A1 LYS 5 H 0.02 0.19 0.10 -0.55 8.42 8.17 2cz3A1 LYS 5 HA 0.03 0.20 0.94 -0.75 4.32 4.74 2cz3A1 LYS 5 HB2 0.03 0.12 0.08 -0.04 1.87 2.07 2cz3A1 LYS 5 HB3 0.02 -0.07 -0.11 -0.04 1.79 1.58 2cz3A1 LYS 5 HG2 0.01 -0.08 -0.03 -0.04 1.46 1.32 2cz3A1 LYS 5 HG3 0.02 0.09 -0.14 -0.04 1.46 1.38 2cz3A1 LYS 5 HD2 -0.00 -0.05 -0.35 -0.04 1.69 1.24 2cz3A1 LYS 5 HD3 0.02 0.09 -0.26 -0.04 1.68 1.48 2cz3A1 LYS 5 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 2cz3A1 LYS 5 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.81 2cz3A1 PRO 6 HA 0.05 0.18 0.39 -0.51 4.44 4.55 2cz3A1 PRO 6 HB2 0.10 -0.04 0.02 -0.04 2.28 2.31 2cz3A1 PRO 6 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 2cz3A1 PRO 6 HG2 0.07 0.08 0.07 -0.04 2.03 2.21 2cz3A1 PRO 6 HG3 0.06 -0.07 0.15 -0.04 2.03 2.13 2cz3A1 PRO 6 HD2 0.08 0.38 0.31 -0.04 3.68 4.41 2cz3A1 PRO 6 HD3 0.05 0.11 0.30 -0.04 3.65 4.07 2cz3A1 ILE 7 H 0.06 0.36 0.34 -0.55 8.25 8.46 2cz3A1 ILE 7 HA 0.02 0.28 1.04 -0.75 4.18 4.77 2cz3A1 ILE 7 HB 0.06 -0.12 0.20 -0.04 1.89 1.98 2cz3A1 ILE 7 HG12 -0.03 0.00 -0.05 -0.04 1.49 1.37 2cz3A1 ILE 7 HG13 0.02 0.17 -0.30 -0.04 1.21 1.06 2cz3A1 ILE 7 HG23 -0.36 -0.02 -0.20 -0.04 0.93 0.31 2cz3A1 ILE 7 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 2cz3A1 LEU 8 H 0.11 0.59 0.25 -0.55 8.37 8.79 2cz3A1 LEU 8 HA 0.07 0.29 1.17 -0.75 4.35 5.12 2cz3A1 LEU 8 HB2 -0.09 0.00 -0.01 -0.04 1.64 1.50 2cz3A1 LEU 8 HB3 0.17 -0.03 0.08 -0.04 1.64 1.83 2cz3A1 LEU 8 HG 0.08 -0.01 -0.49 -0.04 1.64 1.17 2cz3A1 LEU 8 HD13 -0.00 0.04 -0.05 -0.04 0.93 0.88 2cz3A1 LEU 8 HD23 -0.00 -0.00 -0.13 -0.04 0.89 0.71 2cz3A1 TYR 9 H 0.32 0.58 0.28 -0.55 8.29 8.91 2cz3A1 TYR 9 HA 0.06 0.38 0.89 -0.75 4.56 5.13 2cz3A1 TYR 9 HB2 0.03 -0.10 0.24 -0.04 3.06 3.18 2cz3A1 TYR 9 HB3 0.03 0.02 -0.01 -0.04 2.98 2.98 2cz3A1 TYR 9 HD2 0.02 0.07 -0.06 -0.04 7.15 7.14 2cz3A1 TYR 9 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 2cz3A1 SER 10 H 0.13 0.47 0.18 -0.55 8.46 8.69 2cz3A1 SER 10 HA 0.14 0.06 0.81 -0.75 4.49 4.75 2cz3A1 SER 10 HB2 0.11 0.07 -0.24 -0.04 3.95 3.86 2cz3A1 SER 10 HB3 0.11 0.06 -0.21 -0.04 3.93 3.85 2cz3A1 TYR 11 H 0.17 0.22 0.14 -0.55 8.29 8.27 2cz3A1 TYR 11 HA 0.08 0.13 0.71 -0.75 4.56 4.72 2cz3A1 TYR 11 HB2 0.02 0.18 0.04 -0.04 3.06 3.26 2cz3A1 TYR 11 HB3 -0.02 -0.11 0.15 -0.04 2.98 2.96 2cz3A1 TYR 11 HD2 -0.01 0.01 0.08 -0.04 7.15 7.19 2cz3A1 TYR 11 HE2 -0.02 0.05 0.01 -0.04 6.85 6.86 2cz3A1 PHE 12 H 0.01 0.20 0.07 -0.55 8.34 8.07 2cz3A1 PHE 12 HA -0.18 0.11 0.22 -0.75 4.62 4.01 2cz3A1 PHE 12 HB2 -0.18 0.26 0.06 -0.04 3.15 3.25 2cz3A1 PHE 12 HB3 -0.15 -0.12 -0.11 -0.04 3.06 2.65 2cz3A1 PHE 12 HD2 -0.18 0.01 -0.09 -0.04 7.28 6.98 2cz3A1 PHE 12 HE2 -0.02 -0.00 -0.00 -0.04 7.38 7.31 2cz3A1 PHE 12 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 2cz3A1 ARG 13 H -2.04 -0.02 -0.26 -0.55 8.46 5.59 2cz3A1 ARG 13 HA -0.45 0.25 0.72 -0.75 4.34 4.10 2cz3A1 ARG 13 HB2 -1.67 -0.03 0.04 -0.04 1.90 0.21 2cz3A1 ARG 13 HB3 -0.46 -0.03 -0.04 -0.04 1.80 1.23 2cz3A1 ARG 13 HG2 -0.17 -0.01 0.05 -0.04 1.67 1.49 2cz3A1 ARG 13 HG3 -0.25 0.06 0.08 -0.04 1.67 1.52 2cz3A1 ARG 13 HD2 -0.07 0.04 0.00 -0.04 3.22 3.15 2cz3A1 ARG 13 HD3 -0.27 -0.01 -0.02 -0.04 3.22 2.88 2cz3A1 SER 14 H -0.22 0.18 -0.22 -0.55 8.46 7.66 2cz3A1 SER 14 HA 0.08 0.04 0.50 -0.75 4.49 4.37 2cz3A1 SER 14 HB2 0.21 0.05 0.12 -0.04 3.95 4.30 2cz3A1 SER 14 HB3 0.12 0.13 0.23 -0.04 3.93 4.37 2cz3A1 SER 15 H 0.09 0.21 0.26 -0.55 8.46 8.48 2cz3A1 SER 15 HA 0.23 0.16 0.54 -0.75 4.49 4.66 2cz3A1 SER 15 HB2 0.12 -0.02 -0.04 -0.04 3.95 3.97 2cz3A1 SER 15 HB3 0.14 0.16 0.12 -0.04 3.93 4.30 2cz3A1 CYS 16 H 0.09 0.07 -0.11 -0.55 8.50 8.00 2cz3A1 CYS 16 HA 0.06 0.10 0.41 -0.75 4.58 4.39 2cz3A1 CYS 16 HB2 0.07 0.04 0.17 -0.04 2.97 3.21 2cz3A1 CYS 16 HB3 0.05 -0.02 0.14 -0.04 2.97 3.10 2cz3A1 SER 17 H 0.11 0.07 -0.26 -0.55 8.46 7.83 2cz3A1 SER 17 HA 0.09 0.04 0.47 -0.75 4.49 4.34 2cz3A1 SER 17 HB2 0.10 0.30 0.11 -0.04 3.95 4.42 2cz3A1 SER 17 HB3 0.11 0.01 0.02 -0.04 3.93 4.02 2cz3A1 TRP 18 H 0.26 0.35 -0.28 -0.55 7.97 7.75 2cz3A1 TRP 18 HA -0.00 0.10 0.42 -0.75 4.62 4.39 2cz3A1 TRP 18 HB2 -0.02 0.07 0.10 -0.04 3.23 3.33 2cz3A1 TRP 18 HB3 -0.00 0.05 0.14 -0.04 3.23 3.38 2cz3A1 TRP 18 HD1 -0.02 -0.15 0.09 -0.04 7.22 7.10 2cz3A1 TRP 18 HE1 0.00 -0.05 -0.29 -0.04 10.20 9.82 2cz3A1 TRP 18 HE3 -0.05 -0.01 0.03 -0.04 7.59 7.52 2cz3A1 TRP 18 HZ2 0.02 0.33 0.02 -0.04 7.44 7.77 2cz3A1 TRP 18 HZ3 -0.10 -0.03 -0.05 -0.04 7.13 6.91 2cz3A1 TRP 18 HH2 -0.19 -0.02 -0.04 -0.04 7.19 6.90 2cz3A1 ARG 19 H 0.11 0.43 -0.09 -0.55 8.46 8.36 2cz3A1 ARG 19 HA -0.14 0.13 0.40 -0.75 4.34 3.97 2cz3A1 ARG 19 HB2 0.02 0.18 0.14 -0.04 1.90 2.20 2cz3A1 ARG 19 HB3 -0.03 -0.04 -0.11 -0.04 1.80 1.58 2cz3A1 ARG 19 HG2 -0.07 0.15 -0.06 -0.04 1.67 1.65 2cz3A1 ARG 19 HG3 -0.00 0.15 0.09 -0.04 1.67 1.87 2cz3A1 ARG 19 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 2cz3A1 ARG 19 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.05 2cz3A1 VAL 20 H 0.04 0.30 -0.33 -0.55 8.24 7.70 2cz3A1 VAL 20 HA -0.04 0.05 0.35 -0.75 4.13 3.74 2cz3A1 VAL 20 HB -0.00 0.12 0.07 -0.04 2.12 2.27 2cz3A1 VAL 20 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 2cz3A1 VAL 20 HG23 0.00 0.04 -0.00 -0.04 0.95 0.95 2cz3A1 ARG 21 H 0.09 0.45 -0.13 -0.55 8.46 8.32 2cz3A1 ARG 21 HA -0.10 -0.00 0.47 -0.75 4.34 3.96 2cz3A1 ARG 21 HB2 0.32 0.14 0.18 -0.04 1.90 2.51 2cz3A1 ARG 21 HB3 0.23 -0.03 0.05 -0.04 1.80 2.01 2cz3A1 ARG 21 HG2 0.12 -0.07 -0.04 -0.04 1.67 1.64 2cz3A1 ARG 21 HG3 0.11 0.19 0.02 -0.04 1.67 1.95 2cz3A1 ARG 21 HD2 0.19 0.01 -0.08 -0.04 3.22 3.29 2cz3A1 ARG 21 HD3 0.13 -0.14 -0.15 -0.04 3.22 3.03 2cz3A1 ILE 22 H 0.02 0.60 -0.20 -0.55 8.25 8.12 2cz3A1 ILE 22 HA -0.13 0.14 0.39 -0.75 4.18 3.83 2cz3A1 ILE 22 HB -0.28 0.14 0.15 -0.04 1.89 1.86 2cz3A1 ILE 22 HG12 -0.54 -0.03 -0.05 -0.04 1.49 0.83 2cz3A1 ILE 22 HG13 -0.08 0.05 -0.02 -0.04 1.21 1.13 2cz3A1 ILE 22 HG23 -0.82 -0.04 -0.19 -0.04 0.93 -0.16 2cz3A1 ILE 22 HD13 -0.92 -0.03 -0.08 -0.04 0.88 -0.19 2cz3A1 ALA 23 H -0.09 0.45 -0.18 -0.55 8.40 8.02 2cz3A1 ALA 23 HA -0.10 0.01 0.27 -0.75 4.34 3.77 2cz3A1 ALA 23 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 2cz3A1 LEU 24 H -0.10 0.49 -0.28 -0.55 8.37 7.93 2cz3A1 LEU 24 HA -0.06 0.03 0.45 -0.75 4.35 4.02 2cz3A1 LEU 24 HB2 -0.28 0.05 0.14 -0.04 1.64 1.50 2cz3A1 LEU 24 HB3 -0.16 0.08 -0.06 -0.04 1.64 1.45 2cz3A1 LEU 24 HG -0.20 0.05 -0.03 -0.04 1.64 1.42 2cz3A1 LEU 24 HD13 -0.89 -0.03 -0.19 -0.04 0.93 -0.22 2cz3A1 LEU 24 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 2cz3A1 ALA 25 H 0.01 0.50 -0.11 -0.55 8.40 8.26 2cz3A1 ALA 25 HA 0.08 0.02 0.32 -0.75 4.34 4.01 2cz3A1 ALA 25 HB3 0.04 0.02 0.10 -0.04 1.41 1.52 2cz3A1 LEU 26 H -0.07 0.53 -0.28 -0.55 8.37 8.01 2cz3A1 LEU 26 HA -0.05 -0.07 0.42 -0.75 4.35 3.90 2cz3A1 LEU 26 HB2 -0.14 0.05 0.05 -0.04 1.64 1.56 2cz3A1 LEU 26 HB3 -0.07 0.12 0.07 -0.04 1.64 1.71 2cz3A1 LEU 26 HG -0.04 -0.01 -0.09 -0.04 1.64 1.45 2cz3A1 LEU 26 HD13 -0.08 -0.05 -0.07 -0.04 0.93 0.69 2cz3A1 LEU 26 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.60 2cz3A1 LYS 27 H -0.03 0.39 -0.24 -0.55 8.42 7.99 2cz3A1 LYS 27 HA -0.01 0.19 0.59 -0.75 4.32 4.33 2cz3A1 LYS 27 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.92 2cz3A1 LYS 27 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.84 2cz3A1 LYS 27 HG2 -0.03 0.20 0.07 -0.04 1.46 1.66 2cz3A1 LYS 27 HG3 -0.02 -0.14 -0.05 -0.04 1.46 1.21 2cz3A1 LYS 27 HD2 -0.02 0.15 -0.20 -0.04 1.69 1.58 2cz3A1 LYS 27 HD3 -0.03 -0.06 -0.27 -0.04 1.68 1.28 2cz3A1 LYS 27 HE2 -0.03 -0.21 -0.16 -0.04 2.99 2.55 2cz3A1 LYS 27 HE3 -0.03 -0.09 -0.42 -0.04 2.99 2.41 2cz3A1 GLY 28 H 0.01 0.33 -0.80 -0.55 8.43 7.42 2cz3A1 GLY 28 HA2 0.03 0.00 0.24 -0.51 4.01 3.77 2cz3A1 GLY 28 HA3 0.02 -0.04 0.36 -0.51 4.01 3.84 2cz3A1 ILE 29 H 0.04 0.44 -0.33 -0.55 8.25 7.85 2cz3A1 ILE 29 HA 0.05 0.06 0.60 -0.75 4.18 4.13 2cz3A1 ILE 29 HB 0.05 -0.04 0.03 -0.04 1.89 1.88 2cz3A1 ILE 29 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 2cz3A1 ILE 29 HG13 0.02 0.13 -0.14 -0.04 1.21 1.18 2cz3A1 ILE 29 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.75 2cz3A1 ILE 29 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 2cz3A1 ASP 30 H 0.06 0.14 0.18 -0.55 8.40 8.23 2cz3A1 ASP 30 HA 0.08 0.09 0.66 -0.75 4.63 4.71 2cz3A1 ASP 30 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2cz3A1 ASP 30 HB3 0.03 -0.03 0.10 -0.04 2.70 2.76 2cz3A1 TYR 31 H -0.08 0.21 0.16 -0.55 8.29 8.03 2cz3A1 TYR 31 HA 0.00 0.23 0.75 -0.75 4.56 4.78 2cz3A1 TYR 31 HB2 -0.00 -0.03 -0.12 -0.04 3.06 2.88 2cz3A1 TYR 31 HB3 0.01 0.03 -0.29 -0.04 2.98 2.69 2cz3A1 TYR 31 HD2 0.00 0.13 -0.22 -0.04 7.15 7.02 2cz3A1 TYR 31 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 2cz3A1 GLU 32 H 0.11 0.67 0.25 -0.55 8.60 9.09 2cz3A1 GLU 32 HA -0.10 0.10 0.82 -0.75 4.29 4.35 2cz3A1 GLU 32 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 2cz3A1 GLU 32 HB3 -0.01 0.12 0.16 -0.04 1.99 2.22 2cz3A1 GLU 32 HG2 -0.06 -0.04 -0.22 -0.04 2.34 1.98 2cz3A1 GLU 32 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.25 2cz3A1 ILE 33 H -0.07 0.18 0.17 -0.55 8.25 7.97 2cz3A1 ILE 33 HA 0.05 0.28 1.02 -0.75 4.18 4.77 2cz3A1 ILE 33 HB -0.03 -0.03 0.16 -0.04 1.89 1.95 2cz3A1 ILE 33 HG12 0.29 0.03 -0.11 -0.04 1.49 1.66 2cz3A1 ILE 33 HG13 -0.15 -0.01 -0.19 -0.04 1.21 0.81 2cz3A1 ILE 33 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.72 2cz3A1 ILE 33 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 2cz3A1 VAL 34 H -0.15 0.60 0.20 -0.55 8.24 8.33 2cz3A1 VAL 34 HA -0.07 0.17 0.87 -0.75 4.13 4.35 2cz3A1 VAL 34 HB -0.69 -0.03 0.10 -0.04 2.12 1.45 2cz3A1 VAL 34 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 2cz3A1 VAL 34 HG23 -0.20 -0.00 -0.12 -0.04 0.95 0.59 2cz3A1 PRO 35 HA 0.11 0.20 0.49 -0.51 4.44 4.73 2cz3A1 PRO 35 HB2 0.13 -0.01 0.02 -0.04 2.28 2.38 2cz3A1 PRO 35 HB3 0.09 -0.07 0.03 -0.04 2.02 2.02 2cz3A1 PRO 35 HG2 0.05 0.03 0.02 -0.04 2.03 2.09 2cz3A1 PRO 35 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 2cz3A1 PRO 35 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2cz3A1 PRO 35 HD3 0.00 0.26 0.07 -0.04 3.65 3.94 2cz3A1 ILE 36 H 0.18 0.43 0.28 -0.55 8.25 8.59 2cz3A1 ILE 36 HA 0.08 0.22 0.63 -0.75 4.18 4.36 2cz3A1 ILE 36 HB 0.10 -0.01 -0.01 -0.04 1.89 1.94 2cz3A1 ILE 36 HG12 0.18 0.11 -0.52 -0.04 1.49 1.22 2cz3A1 ILE 36 HG13 0.17 -0.00 -0.13 -0.04 1.21 1.21 2cz3A1 ILE 36 HG23 -0.01 -0.00 0.17 -0.04 0.93 1.04 2cz3A1 ILE 36 HD13 0.10 -0.00 0.02 -0.04 0.88 0.96 2cz3A1 GLN 58 HA -0.01 -0.11 0.25 -0.75 4.36 3.74 2cz3A1 GLN 58 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.00 2cz3A1 GLN 58 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 2cz3A1 GLN 58 HG2 -0.05 0.00 0.06 -0.04 2.40 2.37 2cz3A1 GLN 58 HG3 -0.03 -0.02 -0.01 -0.04 2.39 2.29 2cz3A1 GLN 58 HE21 -0.04 0.00 0.01 -0.04 6.97 6.91 2cz3A1 GLN 58 HE22 -0.04 -0.00 0.05 -0.04 7.69 7.66 2cz3A1 VAL 59 H 0.02 0.13 0.15 -0.55 8.24 7.99 2cz3A1 VAL 59 HA 0.06 0.14 0.48 -0.75 4.13 4.05 2cz3A1 VAL 59 HB 0.11 0.04 -0.07 -0.04 2.12 2.16 2cz3A1 VAL 59 HG13 0.08 0.03 -0.89 -0.04 0.97 0.15 2cz3A1 VAL 59 HG23 0.09 -0.03 -0.05 -0.04 0.95 0.92 2cz3A1 PRO 60 HA 0.09 0.27 0.46 -0.51 4.44 4.75 2cz3A1 PRO 60 HB2 0.04 0.12 -0.09 -0.04 2.28 2.31 2cz3A1 PRO 60 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 2cz3A1 PRO 60 HG2 0.03 -0.06 -0.04 -0.04 2.03 1.91 2cz3A1 PRO 60 HG3 0.04 0.21 -0.17 -0.04 2.03 2.07 2cz3A1 PRO 60 HD2 0.04 0.01 0.29 -0.04 3.68 3.99 2cz3A1 PRO 60 HD3 0.06 -0.10 -0.05 -0.04 3.65 3.52 2cz3A1 ALA 61 H 0.13 0.44 0.34 -0.55 8.40 8.77 2cz3A1 ALA 61 HA 0.02 0.24 0.58 -0.75 4.34 4.42 2cz3A1 ALA 61 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 2cz3A1 LEU 62 H 0.02 0.41 0.21 -0.55 8.37 8.46 2cz3A1 LEU 62 HA 0.09 0.36 1.14 -0.75 4.35 5.19 2cz3A1 LEU 62 HB2 -0.00 -0.03 -0.17 -0.04 1.64 1.39 2cz3A1 LEU 62 HB3 -0.02 0.00 0.06 -0.04 1.64 1.64 2cz3A1 LEU 62 HG -0.00 -0.00 -0.48 -0.04 1.64 1.12 2cz3A1 LEU 62 HD13 -0.03 0.03 -0.23 -0.04 0.93 0.66 2cz3A1 LEU 62 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.69 2cz3A1 LYS 63 H 0.10 0.60 0.34 -0.55 8.42 8.91 2cz3A1 LYS 63 HA 0.02 0.33 0.99 -0.75 4.32 4.91 2cz3A1 LYS 63 HB2 0.10 -0.06 0.24 -0.04 1.87 2.10 2cz3A1 LYS 63 HB3 0.06 0.01 0.01 -0.04 1.79 1.83 2cz3A1 LYS 63 HG2 0.08 -0.01 -0.13 -0.04 1.46 1.36 2cz3A1 LYS 63 HG3 0.31 0.03 -0.02 -0.04 1.46 1.74 2cz3A1 LYS 63 HD2 0.19 0.01 -0.04 -0.04 1.69 1.81 2cz3A1 LYS 63 HD3 0.08 0.01 -0.09 -0.04 1.68 1.64 2cz3A1 LYS 63 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2cz3A1 LYS 63 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 2cz3A1 ILE 64 H -0.03 0.69 0.25 -0.55 8.25 8.62 2cz3A1 ILE 64 HA 0.04 0.04 0.65 -0.75 4.18 4.15 2cz3A1 ILE 64 HB 0.02 0.04 -0.40 -0.04 1.89 1.52 2cz3A1 ILE 64 HG12 0.14 0.02 -0.14 -0.04 1.49 1.46 2cz3A1 ILE 64 HG13 0.07 -0.02 0.09 -0.04 1.21 1.31 2cz3A1 ILE 64 HG23 -0.07 0.03 -0.17 -0.04 0.93 0.67 2cz3A1 ILE 64 HD13 0.10 0.01 -0.08 -0.04 0.88 0.87 2cz3A1 ASP 65 H 0.05 0.21 0.10 -0.55 8.40 8.22 2cz3A1 ASP 65 HA 0.05 0.06 0.32 -0.75 4.63 4.30 2cz3A1 ASP 65 HB2 0.14 0.14 0.07 -0.04 2.71 3.01 2cz3A1 ASP 65 HB3 0.11 0.01 0.17 -0.04 2.70 2.94 2cz3A1 GLY 66 H 0.02 0.05 -0.28 -0.55 8.43 7.68 2cz3A1 GLY 66 HA2 0.02 -0.00 0.21 -0.51 4.01 3.72 2cz3A1 GLY 66 HA3 0.02 0.08 0.37 -0.51 4.01 3.96 2cz3A1 ILE 67 H -0.02 0.41 -0.37 -0.55 8.25 7.72 2cz3A1 ILE 67 HA -0.02 0.17 0.85 -0.75 4.18 4.42 2cz3A1 ILE 67 HB -0.07 -0.07 0.10 -0.04 1.89 1.82 2cz3A1 ILE 67 HG12 -0.10 0.15 -0.05 -0.04 1.49 1.45 2cz3A1 ILE 67 HG13 -0.18 -0.04 -0.27 -0.04 1.21 0.67 2cz3A1 ILE 67 HG23 -0.01 0.03 -0.19 -0.04 0.93 0.72 2cz3A1 ILE 67 HD13 -0.26 -0.01 -0.10 -0.04 0.88 0.46 2cz3A1 THR 68 H -0.05 0.20 0.16 -0.55 8.28 8.04 2cz3A1 THR 68 HA -0.04 0.29 1.01 -0.75 4.39 4.90 2cz3A1 THR 68 HB -0.04 -0.02 0.09 -0.04 4.32 4.30 2cz3A1 THR 68 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.90 2cz3A1 ILE 69 H -0.06 0.52 0.26 -0.55 8.25 8.42 2cz3A1 ILE 69 HA -0.07 0.13 0.90 -0.75 4.18 4.38 2cz3A1 ILE 69 HB -0.10 -0.03 0.09 -0.04 1.89 1.81 2cz3A1 ILE 69 HG12 -0.24 0.03 -0.27 -0.04 1.49 0.97 2cz3A1 ILE 69 HG13 -0.22 -0.01 -0.31 -0.04 1.21 0.63 2cz3A1 ILE 69 HG23 -0.08 0.03 -0.23 -0.04 0.93 0.61 2cz3A1 ILE 69 HD13 -0.65 0.01 -0.12 -0.04 0.88 0.08 2cz3A1 VAL 70 H -0.04 0.16 0.16 -0.55 8.24 7.97 2cz3A1 VAL 70 HA -0.01 0.29 0.88 -0.75 4.13 4.53 2cz3A1 VAL 70 HB -0.02 0.07 0.11 -0.04 2.12 2.24 2cz3A1 VAL 70 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 2cz3A1 VAL 70 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2cz3A1 GLN 71 H 0.00 0.25 0.05 -0.55 8.47 8.23 2cz3A1 GLN 71 HA 0.01 0.00 0.40 -0.75 4.36 4.01 2cz3A1 GLN 71 HB2 -0.00 0.26 0.48 -0.04 2.15 2.84 2cz3A1 GLN 71 HB3 0.00 -0.11 0.09 -0.04 2.02 1.96 2cz3A1 GLN 71 HG2 -0.01 -0.05 -0.40 -0.04 2.40 1.90 2cz3A1 GLN 71 HG3 -0.00 0.04 -0.05 -0.04 2.39 2.33 2cz3A1 GLN 71 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 2cz3A1 GLN 71 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 2cz3A1 SER 72 H 0.01 0.15 0.11 -0.55 8.46 8.18 2cz3A1 SER 72 HA 0.01 0.09 0.23 -0.75 4.49 4.06 2cz3A1 SER 72 HB2 0.01 0.06 -0.05 -0.04 3.95 3.92 2cz3A1 SER 72 HB3 0.02 0.10 0.10 -0.04 3.93 4.11 2cz3A1 LEU 73 H 0.01 0.00 -0.26 -0.55 8.37 7.57 2cz3A1 LEU 73 HA 0.00 0.13 0.55 -0.75 4.35 4.28 2cz3A1 LEU 73 HB2 0.01 -0.07 0.05 -0.04 1.64 1.58 2cz3A1 LEU 73 HB3 0.01 0.07 -0.03 -0.04 1.64 1.64 2cz3A1 LEU 73 HG 0.00 -0.10 -0.02 -0.04 1.64 1.48 2cz3A1 LEU 73 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2cz3A1 LEU 73 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 2cz3A1 ALA 74 H 0.01 0.01 -0.14 -0.55 8.40 7.74 2cz3A1 ALA 74 HA 0.03 0.03 0.36 -0.75 4.34 4.00 2cz3A1 ALA 74 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 2cz3A1 ILE 75 H 0.01 0.45 -0.29 -0.55 8.25 7.87 2cz3A1 ILE 75 HA 0.01 0.01 0.13 -0.75 4.18 3.58 2cz3A1 ILE 75 HB 0.00 0.04 -0.05 -0.04 1.89 1.84 2cz3A1 ILE 75 HG12 -0.03 -0.02 -0.17 -0.04 1.49 1.22 2cz3A1 ILE 75 HG13 -0.01 0.14 -0.45 -0.04 1.21 0.85 2cz3A1 ILE 75 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2cz3A1 ILE 75 HD13 -0.00 -0.00 -0.33 -0.04 0.88 0.51 2cz3A1 GLU 77 HA 0.01 -0.11 0.29 -0.75 4.29 3.72 2cz3A1 GLU 77 HB2 0.04 0.07 0.02 -0.04 2.09 2.19 2cz3A1 GLU 77 HB3 0.02 -0.07 -0.02 -0.04 1.99 1.87 2cz3A1 GLU 77 HG2 0.01 0.06 0.10 -0.04 2.34 2.46 2cz3A1 GLU 77 HG3 0.01 -0.07 -0.06 -0.04 2.34 2.18 2cz3A1 TYR 78 H 0.15 0.57 -1.15 -0.55 8.29 7.31 2cz3A1 TYR 78 HA -0.01 -0.00 0.52 -0.75 4.56 4.32 2cz3A1 TYR 78 HB2 -0.01 0.03 0.03 -0.04 3.06 3.07 2cz3A1 TYR 78 HB3 -0.01 0.15 0.14 -0.04 2.98 3.21 2cz3A1 TYR 78 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.97 2cz3A1 TYR 78 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.67 2cz3A1 LEU 79 H 0.14 0.67 0.28 -0.55 8.37 8.91 2cz3A1 LEU 79 HA 0.01 0.00 0.38 -0.75 4.35 3.99 2cz3A1 LEU 79 HB2 0.02 -0.02 -0.06 -0.04 1.64 1.54 2cz3A1 LEU 79 HB3 0.00 0.08 -0.08 -0.04 1.64 1.60 2cz3A1 LEU 79 HG 0.09 0.24 0.05 -0.04 1.64 1.97 2cz3A1 LEU 79 HD13 -0.02 -0.00 -0.17 -0.04 0.93 0.70 2cz3A1 LEU 79 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 2cz3A1 GLU 80 H -0.01 0.12 -0.35 -0.55 8.60 7.81 2cz3A1 GLU 80 HA -0.03 0.19 0.25 -0.75 4.29 3.95 2cz3A1 GLU 80 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.03 2cz3A1 GLU 80 HB3 -0.02 0.13 0.03 -0.04 1.99 2.09 2cz3A1 GLU 80 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2cz3A1 GLU 80 HG3 -0.03 0.05 -0.21 -0.04 2.34 2.11 2cz3A1 GLU 81 H -0.09 0.38 -0.39 -0.55 8.60 7.96 2cz3A1 GLU 81 HA -0.07 0.01 0.42 -0.75 4.29 3.90 2cz3A1 GLU 81 HB2 -0.16 0.13 0.16 -0.04 2.09 2.19 2cz3A1 GLU 81 HB3 -0.11 -0.10 0.01 -0.04 1.99 1.75 2cz3A1 GLU 81 HG2 -0.04 -0.09 0.02 -0.04 2.34 2.18 2cz3A1 GLU 81 HG3 -0.04 0.02 0.01 -0.04 2.34 2.28 2cz3A1 THR 82 H -0.21 0.42 -0.16 -0.55 8.28 7.78 2cz3A1 THR 82 HA -0.15 0.07 0.68 -0.75 4.39 4.23 2cz3A1 THR 82 HB -0.18 -0.08 0.03 -0.04 4.32 4.04 2cz3A1 THR 82 HG23 -0.73 -0.01 -0.05 -0.04 1.22 0.39 2cz3A1 ARG 83 H -0.09 0.62 -0.14 -0.55 8.46 8.31 2cz3A1 ARG 83 HA -0.04 0.05 0.68 -0.75 4.34 4.29 2cz3A1 ARG 83 HB2 -0.03 0.04 0.15 -0.04 1.90 2.02 2cz3A1 ARG 83 HB3 -0.02 0.08 0.10 -0.04 1.80 1.92 2cz3A1 ARG 83 HG2 -0.00 0.01 0.00 -0.04 1.67 1.64 2cz3A1 ARG 83 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2cz3A1 ARG 83 HD2 -0.05 -0.09 -0.79 -0.04 3.22 2.25 2cz3A1 ARG 83 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.04 2cz3A1 PRO 84 HA -0.03 0.35 0.26 -0.51 4.44 4.51 2cz3A1 PRO 84 HB2 -0.02 -0.09 0.02 -0.04 2.28 2.15 2cz3A1 PRO 84 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.97 2cz3A1 PRO 84 HG2 -0.03 -0.06 0.02 -0.04 2.03 1.92 2cz3A1 PRO 84 HG3 -0.04 0.14 -0.05 -0.04 2.03 2.04 2cz3A1 PRO 84 HD2 -0.03 0.02 0.07 -0.04 3.68 3.70 2cz3A1 PRO 84 HD3 -0.04 0.26 -0.32 -0.04 3.65 3.50 2cz3A1 ILE 85 H -0.02 0.11 -0.16 -0.55 8.25 7.64 2cz3A1 ILE 85 HA -0.01 -0.06 0.51 -0.75 4.18 3.86 2cz3A1 ILE 85 HB -0.01 0.04 0.02 -0.04 1.89 1.90 2cz3A1 ILE 85 HG12 -0.01 -0.05 -0.12 -0.04 1.49 1.27 2cz3A1 ILE 85 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.12 2cz3A1 ILE 85 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2cz3A1 ILE 85 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2cz3A1 PRO 86 HA -0.01 -0.07 0.39 -0.51 4.44 4.23 2cz3A1 PRO 86 HB2 -0.03 0.06 -0.16 -0.04 2.28 2.11 2cz3A1 PRO 86 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 2cz3A1 PRO 86 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 2cz3A1 PRO 86 HG3 -0.01 -0.06 0.04 -0.04 2.03 1.97 2cz3A1 PRO 86 HD2 -0.02 0.01 -0.09 -0.04 3.68 3.54 2cz3A1 PRO 86 HD3 -0.01 0.19 0.37 -0.04 3.65 4.16 2cz3A1 ARG 87 H -0.01 -0.00 0.12 -0.55 8.46 8.01 2cz3A1 ARG 87 HA -0.02 0.29 0.50 -0.75 4.34 4.36 2cz3A1 ARG 87 HB2 -0.01 -0.10 0.03 -0.04 1.90 1.79 2cz3A1 ARG 87 HB3 -0.01 0.23 -0.05 -0.04 1.80 1.92 2cz3A1 ARG 87 HG2 -0.01 0.22 -0.00 -0.04 1.67 1.84 2cz3A1 ARG 87 HG3 -0.01 -0.13 0.06 -0.04 1.67 1.56 2cz3A1 ARG 87 HD2 -0.01 -0.15 -0.00 -0.04 3.22 3.02 2cz3A1 ARG 87 HD3 -0.01 0.22 0.02 -0.04 3.22 3.41 2cz3A1 LEU 88 H -0.02 0.25 0.24 -0.55 8.37 8.29 2cz3A1 LEU 88 HA -0.03 0.05 0.70 -0.75 4.35 4.31 2cz3A1 LEU 88 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 2cz3A1 LEU 88 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.52 2cz3A1 LEU 88 HG -0.03 0.21 0.01 -0.04 1.64 1.78 2cz3A1 LEU 88 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2cz3A1 LEU 88 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2cz3A1 LEU 89 H -0.02 0.16 0.08 -0.55 8.37 8.04 2cz3A1 LEU 89 HA -0.01 0.17 0.89 -0.75 4.35 4.65 2cz3A1 LEU 89 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 2cz3A1 LEU 89 HB3 -0.01 0.04 0.02 -0.04 1.64 1.64 2cz3A1 LEU 89 HG -0.01 -0.12 -0.30 -0.04 1.64 1.17 2cz3A1 LEU 89 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2cz3A1 LEU 89 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2cz3A1 PRO 90 HA -0.00 0.10 0.44 -0.51 4.44 4.47 2cz3A1 PRO 90 HB2 -0.00 -0.17 0.01 -0.04 2.28 2.08 2cz3A1 PRO 90 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 2cz3A1 PRO 90 HG2 -0.00 -0.04 -0.28 -0.04 2.03 1.66 2cz3A1 PRO 90 HG3 -0.00 0.08 -0.12 -0.04 2.03 1.94 2cz3A1 PRO 90 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 2cz3A1 PRO 90 HD3 -0.01 0.22 0.00 -0.04 3.65 3.83 2cz3A1 GLN 91 H -0.00 0.04 0.14 -0.55 8.47 8.09 2cz3A1 GLN 91 HA -0.01 0.24 0.44 -0.75 4.36 4.28 2cz3A1 GLN 91 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.14 2cz3A1 GLN 91 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 2cz3A1 GLN 91 HG2 -0.01 0.12 -0.04 -0.04 2.40 2.43 2cz3A1 GLN 91 HG3 -0.00 -0.06 0.05 -0.04 2.39 2.33 2cz3A1 GLN 91 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2cz3A1 GLN 91 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.65 2cz3A1 ASP 92 H -0.00 0.00 0.02 -0.55 8.40 7.87 2cz3A1 ASP 92 HA -0.00 0.18 0.55 -0.75 4.63 4.61 2cz3A1 ASP 92 HB2 -0.00 0.07 0.13 -0.04 2.71 2.86 2cz3A1 ASP 92 HB3 -0.00 -0.06 0.17 -0.04 2.70 2.77 2cz3A1 PRO 93 HA -0.00 0.14 0.35 -0.51 4.44 4.42 2cz3A1 PRO 93 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 2cz3A1 PRO 93 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 2cz3A1 PRO 93 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 2cz3A1 PRO 93 HG3 -0.00 0.13 0.13 -0.04 2.03 2.24 2cz3A1 PRO 93 HD2 -0.00 0.01 0.26 -0.04 3.68 3.91 2cz3A1 PRO 93 HD3 -0.00 0.41 0.39 -0.04 3.65 4.41 2cz3A1 GLN 94 H -0.00 0.09 -0.30 -0.55 8.47 7.71 2cz3A1 GLN 94 HA -0.00 0.12 0.44 -0.75 4.36 4.16 2cz3A1 GLN 94 HB2 -0.00 -0.05 0.05 -0.04 2.15 2.10 2cz3A1 GLN 94 HB3 -0.00 0.07 -0.02 -0.04 2.02 2.03 2cz3A1 GLN 94 HG2 -0.00 0.05 0.00 -0.04 2.40 2.41 2cz3A1 GLN 94 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.31 2cz3A1 GLN 94 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 2cz3A1 GLN 94 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.64 2cz3A1 LYS 95 H -0.00 0.08 -0.14 -0.55 8.42 7.80 2cz3A1 LYS 95 HA -0.00 0.09 0.58 -0.75 4.32 4.23 2cz3A1 LYS 95 HB2 -0.00 0.09 0.11 -0.04 1.87 2.03 2cz3A1 LYS 95 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.75 2cz3A1 LYS 95 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 2cz3A1 LYS 95 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 2cz3A1 LYS 95 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 2cz3A1 LYS 95 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 2cz3A1 LYS 95 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.91 2cz3A1 LYS 95 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2cz3A1 ARG 96 H -0.00 0.48 -0.23 -0.55 8.46 8.15 2cz3A1 ARG 96 HA -0.01 0.04 0.41 -0.75 4.34 4.03 2cz3A1 ARG 96 HB2 -0.00 0.10 0.07 -0.04 1.90 2.03 2cz3A1 ARG 96 HB3 -0.00 -0.02 -0.05 -0.04 1.80 1.68 2cz3A1 ARG 96 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.50 2cz3A1 ARG 96 HG3 -0.01 -0.06 -0.30 -0.04 1.67 1.26 2cz3A1 ARG 96 HD2 -0.01 0.15 -0.23 -0.04 3.22 3.09 2cz3A1 ARG 96 HD3 -0.00 -0.16 -0.22 -0.04 3.22 2.79 2cz3A1 ALA 97 H -0.00 0.35 -0.31 -0.55 8.40 7.88 2cz3A1 ALA 97 HA -0.00 0.02 0.44 -0.75 4.34 4.05 2cz3A1 ALA 97 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2cz3A1 ILE 98 H -0.00 0.30 -0.19 -0.55 8.25 7.80 2cz3A1 ILE 98 HA -0.01 0.05 0.46 -0.75 4.18 3.93 2cz3A1 ILE 98 HB -0.00 0.08 0.15 -0.04 1.89 2.07 2cz3A1 ILE 98 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 2cz3A1 ILE 98 HG13 -0.00 0.04 0.08 -0.04 1.21 1.28 2cz3A1 ILE 98 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2cz3A1 ILE 98 HD13 -0.00 -0.03 -0.00 -0.04 0.88 0.80 2cz3A1 VAL 99 H -0.01 0.38 -0.17 -0.55 8.24 7.90 2cz3A1 VAL 99 HA -0.01 -0.01 0.47 -0.75 4.13 3.82 2cz3A1 VAL 99 HB -0.01 0.06 0.20 -0.04 2.12 2.34 2cz3A1 VAL 99 HG13 -0.01 0.03 0.04 -0.04 0.97 0.99 2cz3A1 VAL 99 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 2cz3A1 ARG 100 H -0.01 0.49 -0.19 -0.55 8.46 8.20 2cz3A1 ARG 100 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 2cz3A1 ARG 100 HB2 -0.00 0.14 0.19 -0.04 1.90 2.19 2cz3A1 ARG 100 HB3 -0.00 -0.10 0.12 -0.04 1.80 1.77 2cz3A1 ARG 100 HG2 -0.00 -0.06 0.00 -0.04 1.67 1.57 2cz3A1 ARG 100 HG3 -0.00 0.25 0.05 -0.04 1.67 1.93 2cz3A1 ARG 100 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2cz3A1 ARG 100 HD3 -0.00 -0.06 0.00 -0.04 3.22 3.13 2cz3A1 ILE 102 HA -0.01 -0.10 0.35 -0.75 4.18 3.67 2cz3A1 ILE 102 HB -0.02 0.12 0.15 -0.04 1.89 2.10 2cz3A1 ILE 102 HG12 -0.02 -0.09 0.05 -0.04 1.49 1.39 2cz3A1 ILE 102 HG13 -0.01 0.04 0.15 -0.04 1.21 1.34 2cz3A1 ILE 102 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2cz3A1 ILE 102 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 2cz3A1 SER 103 H -0.01 0.67 -0.50 -0.55 8.46 8.07 2cz3A1 SER 103 HA -0.01 -0.06 0.41 -0.75 4.49 4.07 2cz3A1 SER 103 HB2 -0.01 0.13 0.18 -0.04 3.95 4.21 2cz3A1 SER 103 HB3 -0.01 -0.11 0.01 -0.04 3.93 3.79 2cz3A1 ASP 104 H -0.00 0.76 0.27 -0.55 8.40 8.87 2cz3A1 ASP 104 HA 0.00 -0.03 0.53 -0.75 4.63 4.37 2cz3A1 ASP 104 HB2 -0.00 0.12 0.08 -0.04 2.71 2.86 2cz3A1 ASP 104 HB3 0.00 -0.06 0.03 -0.04 2.70 2.62 2cz3A1 LEU 105 H -0.00 0.26 -0.20 -0.55 8.37 7.88 2cz3A1 LEU 105 HA -0.00 0.02 0.47 -0.75 4.35 4.09 2cz3A1 LEU 105 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 2cz3A1 LEU 105 HB3 -0.00 0.14 0.08 -0.04 1.64 1.82 2cz3A1 LEU 105 HG -0.00 -0.03 0.05 -0.04 1.64 1.62 2cz3A1 LEU 105 HD13 -0.00 0.01 0.00 -0.04 0.93 0.89 2cz3A1 LEU 105 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2cz3A1 ILE 106 H 0.00 0.55 -0.18 -0.55 8.25 8.07 2cz3A1 ILE 106 HA 0.02 -0.00 0.63 -0.75 4.18 4.08 2cz3A1 ILE 106 HB 0.00 0.16 0.21 -0.04 1.89 2.22 2cz3A1 ILE 106 HG12 0.05 -0.07 -0.02 -0.04 1.49 1.41 2cz3A1 ILE 106 HG13 0.00 0.14 0.03 -0.04 1.21 1.34 2cz3A1 ILE 106 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 2cz3A1 ILE 106 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.59 2cz3A1 ALA 107 H 0.00 0.78 0.18 -0.55 8.40 8.81 2cz3A1 ALA 107 HA 0.01 -0.02 0.27 -0.75 4.34 3.85 2cz3A1 ALA 107 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2cz3A1 SER 108 H 0.00 0.69 -0.09 -0.55 8.46 8.52 2cz3A1 SER 108 HA 0.01 0.14 0.94 -0.75 4.49 4.82 2cz3A1 SER 108 HB2 0.00 0.17 0.06 -0.04 3.95 4.14 2cz3A1 SER 108 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2cz3A1 GLY 109 H -0.00 0.15 -0.23 -0.55 8.43 7.80 2cz3A1 GLY 109 HA2 -0.01 0.11 0.68 -0.51 4.01 4.28 2cz3A1 GLY 109 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 2cz3A1 ILE 110 H -0.01 0.36 0.29 -0.55 8.25 8.34 2cz3A1 ILE 110 HA -0.10 0.16 0.69 -0.75 4.18 4.18 2cz3A1 ILE 110 HB -0.01 0.01 0.25 -0.04 1.89 2.10 2cz3A1 ILE 110 HG12 -0.06 0.00 0.02 -0.04 1.49 1.40 2cz3A1 ILE 110 HG13 -0.01 0.10 0.04 -0.04 1.21 1.30 2cz3A1 ILE 110 HG23 -0.16 -0.00 -0.15 -0.04 0.93 0.58 2cz3A1 ILE 110 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.87 2cz3A1 GLN 111 H -0.01 0.57 0.15 -0.55 8.47 8.64 2cz3A1 GLN 111 HA -0.01 0.05 0.15 -0.75 4.36 3.78 2cz3A1 GLN 111 HB2 0.02 0.04 0.06 -0.04 2.15 2.22 2cz3A1 GLN 111 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 2cz3A1 GLN 111 HG2 0.04 0.01 0.01 -0.04 2.40 2.42 2cz3A1 GLN 111 HG3 0.04 -0.05 -0.03 -0.04 2.39 2.30 2cz3A1 GLN 111 HE21 0.06 -0.10 -0.02 -0.04 6.97 6.86 2cz3A1 GLN 111 HE22 0.07 0.04 -0.00 -0.04 7.69 7.75 2cz3A1 PRO 112 HA 0.03 -0.03 0.50 -0.51 4.44 4.43 2cz3A1 PRO 112 HB2 0.03 0.11 -0.13 -0.04 2.28 2.24 2cz3A1 PRO 112 HB3 0.03 -0.03 0.08 -0.04 2.02 2.05 2cz3A1 PRO 112 HG2 0.01 0.20 -0.13 -0.04 2.03 2.08 2cz3A1 PRO 112 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 2cz3A1 PRO 112 HD2 -0.00 0.08 -0.78 -0.04 3.68 2.95 2cz3A1 PRO 112 HD3 0.01 0.14 -0.15 -0.04 3.65 3.61 2cz3A1 LEU 113 H -0.00 0.33 -0.53 -0.55 8.37 7.62 2cz3A1 LEU 113 HA 0.17 0.05 0.53 -0.75 4.35 4.35 2cz3A1 LEU 113 HB2 -0.07 0.23 0.09 -0.04 1.64 1.85 2cz3A1 LEU 113 HB3 -0.10 -0.05 0.14 -0.04 1.64 1.58 2cz3A1 LEU 113 HG 0.24 -0.06 0.06 -0.04 1.64 1.84 2cz3A1 LEU 113 HD13 0.07 0.01 -0.16 -0.04 0.93 0.80 2cz3A1 LEU 113 HD23 -0.01 0.06 0.08 -0.04 0.89 0.98 2cz3A1 GLN 114 H 0.00 0.34 -0.57 -0.55 8.47 7.70 2cz3A1 GLN 114 HA 0.07 0.11 0.44 -0.75 4.36 4.22 2cz3A1 GLN 114 HB2 -0.20 -0.07 0.20 -0.04 2.15 2.04 2cz3A1 GLN 114 HB3 -0.26 0.04 0.06 -0.04 2.02 1.82 2cz3A1 GLN 114 HG2 -0.18 -0.00 -0.09 -0.04 2.40 2.08 2cz3A1 GLN 114 HG3 -0.06 0.17 0.02 -0.04 2.39 2.47 2cz3A1 GLN 114 HE21 0.14 -0.08 0.04 -0.04 6.97 7.02 2cz3A1 GLN 114 HE22 0.04 0.06 -0.02 -0.04 7.69 7.73 2cz3A1 ASN 115 H 0.07 0.32 -0.05 -0.55 8.53 8.33 2cz3A1 ASN 115 HA 0.06 0.09 0.61 -0.75 4.76 4.76 2cz3A1 ASN 115 HB2 0.05 0.24 0.24 -0.04 2.88 3.37 2cz3A1 ASN 115 HB3 0.04 -0.24 0.09 -0.04 2.79 2.65 2cz3A1 ASN 115 HD21 0.03 0.00 0.07 -0.04 7.03 7.09 2cz3A1 ASN 115 HD22 0.03 0.06 0.13 -0.04 7.74 7.92 2cz3A1 LEU 116 H 0.06 0.16 0.20 -0.55 8.37 8.24 2cz3A1 LEU 116 HA 0.07 0.12 0.38 -0.75 4.35 4.17 2cz3A1 LEU 116 HB2 0.06 0.05 0.15 -0.04 1.64 1.86 2cz3A1 LEU 116 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 2cz3A1 LEU 116 HG 0.01 0.01 -0.14 -0.04 1.64 1.48 2cz3A1 LEU 116 HD13 0.05 -0.00 0.06 -0.04 0.93 1.00 2cz3A1 LEU 116 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.83 2cz3A1 SER 117 H 0.03 0.05 -0.24 -0.55 8.46 7.76 2cz3A1 SER 117 HA 0.01 0.09 0.48 -0.75 4.49 4.31 2cz3A1 SER 117 HB2 0.00 0.07 -0.05 -0.04 3.95 3.94 2cz3A1 SER 117 HB3 0.01 0.01 0.07 -0.04 3.93 3.97 2cz3A1 VAL 118 H 0.04 0.18 -0.25 -0.55 8.24 7.66 2cz3A1 VAL 118 HA -0.01 0.08 0.33 -0.75 4.13 3.77 2cz3A1 VAL 118 HB 0.12 0.12 -0.04 -0.04 2.12 2.27 2cz3A1 VAL 118 HG13 0.05 0.02 -0.12 -0.04 0.97 0.89 2cz3A1 VAL 118 HG23 0.07 -0.02 0.03 -0.04 0.95 0.99 2cz3A1 LEU 119 H 0.06 0.28 -0.24 -0.55 8.37 7.92 2cz3A1 LEU 119 HA 0.07 0.09 0.14 -0.75 4.35 3.89 2cz3A1 LEU 119 HB2 0.09 -0.04 0.07 -0.04 1.64 1.71 2cz3A1 LEU 119 HB3 0.11 -0.03 -0.03 -0.04 1.64 1.64 2cz3A1 LEU 119 HG 0.09 0.16 -0.19 -0.04 1.64 1.67 2cz3A1 LEU 119 HD13 0.15 0.02 -0.11 -0.04 0.93 0.94 2cz3A1 LEU 119 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 2cz3A1 LYS 120 H 0.04 0.37 -0.07 -0.55 8.42 8.21 2cz3A1 LYS 120 HA 0.03 0.13 0.47 -0.75 4.32 4.20 2cz3A1 LYS 120 HB2 0.02 0.13 0.11 -0.04 1.87 2.09 2cz3A1 LYS 120 HB3 0.02 -0.04 0.07 -0.04 1.79 1.79 2cz3A1 LYS 120 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 2cz3A1 LYS 120 HG3 0.04 0.01 0.06 -0.04 1.46 1.52 2cz3A1 LYS 120 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 2cz3A1 LYS 120 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2cz3A1 LYS 120 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2cz3A1 LYS 120 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2cz3A1 GLN 121 H -0.01 0.23 -0.58 -0.55 8.47 7.57 2cz3A1 GLN 121 HA -0.02 0.06 0.68 -0.75 4.36 4.33 2cz3A1 GLN 121 HB2 -0.02 0.15 0.12 -0.04 2.15 2.36 2cz3A1 GLN 121 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 2cz3A1 GLN 121 HG2 -0.03 -0.04 0.12 -0.04 2.40 2.41 2cz3A1 GLN 121 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 2cz3A1 GLN 121 HE21 -0.04 -0.03 0.04 -0.04 6.97 6.90 2cz3A1 GLN 121 HE22 -0.03 -0.03 0.04 -0.04 7.69 7.63 2cz3A1 VAL 122 H -0.02 0.35 -0.59 -0.55 8.24 7.43 2cz3A1 VAL 122 HA -0.06 0.03 0.39 -0.75 4.13 3.74 2cz3A1 VAL 122 HB -0.12 0.03 0.11 -0.04 2.12 2.10 2cz3A1 VAL 122 HG13 -0.16 -0.04 0.06 -0.04 0.97 0.79 2cz3A1 VAL 122 HG23 -0.19 0.07 -0.15 -0.04 0.95 0.64 2cz3A1 GLY 123 H -0.01 0.16 0.01 -0.55 8.43 8.04 2cz3A1 GLY 123 HA2 0.00 0.03 0.36 -0.51 4.01 3.90 2cz3A1 GLY 123 HA3 0.00 -0.01 0.56 -0.51 4.01 4.05 2cz3A1 GLN 124 H 0.02 0.11 0.15 -0.55 8.47 8.21 2cz3A1 GLN 124 HA 0.05 0.26 0.81 -0.75 4.36 4.73 2cz3A1 GLN 124 HB2 0.03 -0.04 0.13 -0.04 2.15 2.22 2cz3A1 GLN 124 HB3 0.04 0.04 0.25 -0.04 2.02 2.30 2cz3A1 GLN 124 HG2 0.03 0.17 -0.05 -0.04 2.40 2.50 2cz3A1 GLN 124 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 2cz3A1 GLN 124 HE21 0.04 -0.02 0.02 -0.04 6.97 6.97 2cz3A1 GLN 124 HE22 0.04 0.05 0.02 -0.04 7.69 7.76 2cz3A1 GLU 125 H 0.04 -0.08 0.04 -0.55 8.60 8.06 2cz3A1 GLU 125 HA 0.06 0.17 0.57 -0.75 4.29 4.34 2cz3A1 GLU 125 HB2 0.04 0.18 0.00 -0.04 2.09 2.27 2cz3A1 GLU 125 HB3 0.03 -0.14 -0.10 -0.04 1.99 1.74 2cz3A1 GLU 125 HG2 0.04 0.06 -0.11 -0.04 2.34 2.29 2cz3A1 GLU 125 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 2cz3A1 ASN 126 H 0.03 0.04 0.19 -0.55 8.53 8.25 2cz3A1 ASN 126 HA 0.06 0.12 0.75 -0.75 4.76 4.94 2cz3A1 ASN 126 HB2 0.01 0.14 0.22 -0.04 2.88 3.21 2cz3A1 ASN 126 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 2cz3A1 ASN 126 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2cz3A1 ASN 126 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 2cz3A1 GLN 127 H 0.06 -0.16 -0.22 -0.55 8.47 7.61 2cz3A1 GLN 127 HA 0.11 0.11 0.18 -0.75 4.36 4.01 2cz3A1 GLN 127 HB2 0.12 -0.03 0.02 -0.04 2.15 2.22 2cz3A1 GLN 127 HB3 0.07 0.34 0.02 -0.04 2.02 2.42 2cz3A1 GLN 127 HG2 0.10 0.06 -0.07 -0.04 2.40 2.45 2cz3A1 GLN 127 HG3 0.07 -0.33 -0.19 -0.04 2.39 1.89 2cz3A1 GLN 127 HE21 0.26 0.05 -0.09 -0.04 6.97 7.15 2cz3A1 GLN 127 HE22 0.27 -0.02 -0.07 -0.04 7.69 7.83 2cz3A1 GLN 129 HA 0.04 -0.03 0.35 -0.75 4.36 3.97 2cz3A1 GLN 129 HB2 0.10 0.05 0.22 -0.04 2.15 2.48 2cz3A1 GLN 129 HB3 0.08 -0.05 0.02 -0.04 2.02 2.02 2cz3A1 GLN 129 HG2 0.05 -0.03 0.10 -0.04 2.40 2.48 2cz3A1 GLN 129 HG3 0.06 0.16 0.20 -0.04 2.39 2.77 2cz3A1 GLN 129 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.91 2cz3A1 GLN 129 HE22 0.04 0.05 0.01 -0.04 7.69 7.74 2cz3A1 TRP 130 H 0.24 0.63 -0.12 -0.55 7.97 8.18 2cz3A1 TRP 130 HA -0.05 -0.03 0.52 -0.75 4.62 4.30 2cz3A1 TRP 130 HB2 -0.04 -0.03 0.09 -0.04 3.23 3.20 2cz3A1 TRP 130 HB3 -0.07 0.12 0.05 -0.04 3.23 3.30 2cz3A1 TRP 130 HD1 -0.09 0.00 -0.09 -0.04 7.22 7.00 2cz3A1 TRP 130 HE1 -0.06 0.21 0.07 -0.04 10.20 10.38 2cz3A1 TRP 130 HE3 -0.03 -0.03 0.06 -0.04 7.59 7.54 2cz3A1 TRP 130 HZ2 -0.04 0.00 0.06 -0.04 7.44 7.42 2cz3A1 TRP 130 HZ3 -0.03 -0.03 0.02 -0.04 7.13 7.05 2cz3A1 TRP 130 HH2 -0.03 -0.02 0.02 -0.04 7.19 7.12 2cz3A1 ALA 131 H -0.04 0.47 0.21 -0.55 8.40 8.50 2cz3A1 ALA 131 HA -0.51 0.08 0.53 -0.75 4.34 3.68 2cz3A1 ALA 131 HB3 -0.69 0.03 0.10 -0.04 1.41 0.80 2cz3A1 GLN 132 H -0.14 0.24 -0.28 -0.55 8.47 7.73 2cz3A1 GLN 132 HA -0.15 0.03 0.45 -0.75 4.36 3.93 2cz3A1 GLN 132 HB2 -0.03 0.16 0.16 -0.04 2.15 2.39 2cz3A1 GLN 132 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 2cz3A1 GLN 132 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.29 2cz3A1 GLN 132 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 2cz3A1 GLN 132 HE21 0.06 -0.13 0.00 -0.04 6.97 6.87 2cz3A1 GLN 132 HE22 0.10 0.92 0.12 -0.04 7.69 8.78 2cz3A1 LYS 133 H -0.17 0.49 -0.03 -0.55 8.42 8.15 2cz3A1 LYS 133 HA -0.11 -0.00 0.49 -0.75 4.32 3.94 2cz3A1 LYS 133 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.86 2cz3A1 LYS 133 HB3 -0.14 0.11 0.22 -0.04 1.79 1.94 2cz3A1 LYS 133 HG2 -0.08 0.00 0.01 -0.04 1.46 1.35 2cz3A1 LYS 133 HG3 -0.26 0.03 -0.30 -0.04 1.46 0.89 2cz3A1 LYS 133 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.63 2cz3A1 LYS 133 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2cz3A1 LYS 133 HE2 -0.09 0.02 -0.06 -0.04 2.99 2.82 2cz3A1 LYS 133 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 2cz3A1 VAL 134 H -0.57 0.56 -0.11 -0.55 8.24 7.57 2cz3A1 VAL 134 HA -0.40 -0.00 0.47 -0.75 4.13 3.44 2cz3A1 VAL 134 HB -0.64 0.12 0.17 -0.04 2.12 1.73 2cz3A1 VAL 134 HG13 -0.32 -0.02 -0.12 -0.04 0.97 0.47 2cz3A1 VAL 134 HG23 -1.26 0.04 0.08 -0.04 0.95 -0.23 2cz3A1 ILE 135 H -0.35 0.61 -0.08 -0.55 8.25 7.87 2cz3A1 ILE 135 HA -0.45 0.01 0.38 -0.75 4.18 3.37 2cz3A1 ILE 135 HB -0.35 0.07 0.10 -0.04 1.89 1.67 2cz3A1 ILE 135 HG12 -0.32 -0.08 -0.03 -0.04 1.49 1.02 2cz3A1 ILE 135 HG13 -0.34 0.23 0.10 -0.04 1.21 1.15 2cz3A1 ILE 135 HG23 -1.07 -0.04 -0.07 -0.04 0.93 -0.29 2cz3A1 ILE 135 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 2cz3A1 THR 136 H -0.21 0.63 -0.14 -0.55 8.28 8.01 2cz3A1 THR 136 HA -0.04 0.01 0.46 -0.75 4.39 4.06 2cz3A1 THR 136 HB 0.10 -0.07 0.04 -0.04 4.32 4.35 2cz3A1 THR 136 HG23 0.04 0.03 0.07 -0.04 1.22 1.31 2cz3A1 SER 137 H -0.12 0.63 -0.11 -0.55 8.46 8.31 2cz3A1 SER 137 HA -0.01 -0.02 0.41 -0.75 4.49 4.11 2cz3A1 SER 137 HB2 -0.14 0.16 0.22 -0.04 3.95 4.15 2cz3A1 SER 137 HB3 -0.06 -0.07 -0.02 -0.04 3.93 3.74 2cz3A1 GLY 138 H -0.12 0.62 -0.06 -0.55 8.43 8.31 2cz3A1 GLY 138 HA2 -0.01 0.02 0.55 -0.51 4.01 4.06 2cz3A1 GLY 138 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 2cz3A1 PHE 139 H -0.01 0.63 -0.18 -0.55 8.34 8.23 2cz3A1 PHE 139 HA -0.25 -0.07 0.43 -0.75 4.62 3.97 2cz3A1 PHE 139 HB2 -0.62 0.20 0.19 -0.04 3.15 2.87 2cz3A1 PHE 139 HB3 -1.57 -0.08 0.01 -0.04 3.06 1.37 2cz3A1 PHE 139 HD2 -0.39 -0.06 -0.13 -0.04 7.28 6.66 2cz3A1 PHE 139 HE2 -0.09 -0.02 -0.07 -0.04 7.38 7.16 2cz3A1 PHE 139 HZ -0.06 -0.02 -0.32 -0.04 7.32 6.88 2cz3A1 ASN 140 H 0.07 0.58 -0.21 -0.55 8.53 8.43 2cz3A1 ASN 140 HA 0.26 0.03 0.54 -0.75 4.76 4.82 2cz3A1 ASN 140 HB2 0.07 0.19 0.17 -0.04 2.88 3.27 2cz3A1 ASN 140 HB3 0.09 -0.07 0.03 -0.04 2.79 2.79 2cz3A1 ASN 140 HD21 0.10 -0.08 -0.14 -0.04 7.03 6.88 2cz3A1 ASN 140 HD22 0.06 -0.04 -0.08 -0.04 7.74 7.64 2cz3A1 ALA 141 H 0.04 0.37 -0.24 -0.55 8.40 8.03 2cz3A1 ALA 141 HA 0.02 0.04 0.58 -0.75 4.34 4.23 2cz3A1 ALA 141 HB3 0.01 0.04 0.17 -0.04 1.41 1.59 2cz3A1 LEU 142 H 0.01 0.66 0.07 -0.55 8.37 8.55 2cz3A1 LEU 142 HA -0.03 0.03 0.30 -0.75 4.35 3.89 2cz3A1 LEU 142 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 2cz3A1 LEU 142 HB3 -0.12 -0.00 0.14 -0.04 1.64 1.61 2cz3A1 LEU 142 HG -0.17 -0.04 -0.14 -0.04 1.64 1.24 2cz3A1 LEU 142 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 2cz3A1 LEU 142 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.65 2cz3A1 GLU 143 H -0.03 0.58 -0.12 -0.55 8.60 8.48 2cz3A1 GLU 143 HA -0.03 -0.07 0.46 -0.75 4.29 3.90 2cz3A1 GLU 143 HB2 0.10 -0.03 0.18 -0.04 2.09 2.30 2cz3A1 GLU 143 HB3 0.13 0.20 0.16 -0.04 1.99 2.44 2cz3A1 GLU 143 HG2 0.19 0.18 0.10 -0.04 2.34 2.77 2cz3A1 GLU 143 HG3 0.07 0.01 -0.14 -0.04 2.34 2.23 2cz3A1 LYS 144 H 0.02 0.36 -0.42 -0.55 8.42 7.83 2cz3A1 LYS 144 HA 0.01 0.04 0.54 -0.75 4.32 4.16 2cz3A1 LYS 144 HB2 0.02 0.19 0.20 -0.04 1.87 2.23 2cz3A1 LYS 144 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 2cz3A1 LYS 144 HG2 0.02 -0.07 0.06 -0.04 1.46 1.43 2cz3A1 LYS 144 HG3 0.04 0.03 0.07 -0.04 1.46 1.56 2cz3A1 LYS 144 HD2 0.03 0.13 0.07 -0.04 1.69 1.88 2cz3A1 LYS 144 HD3 0.02 -0.08 0.04 -0.04 1.68 1.62 2cz3A1 LYS 144 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 2cz3A1 LYS 144 HE3 0.04 0.02 0.05 -0.04 2.99 3.06 2cz3A1 ILE 145 H -0.01 0.45 -0.02 -0.55 8.25 8.12 2cz3A1 ILE 145 HA -0.01 0.02 0.52 -0.75 4.18 3.96 2cz3A1 ILE 145 HB -0.02 0.11 0.21 -0.04 1.89 2.15 2cz3A1 ILE 145 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 2cz3A1 ILE 145 HG13 -0.00 0.11 0.11 -0.04 1.21 1.38 2cz3A1 ILE 145 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2cz3A1 ILE 145 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2cz3A1 LEU 146 H -0.02 0.54 -0.17 -0.55 8.37 8.17 2cz3A1 LEU 146 HA -0.03 0.02 0.44 -0.75 4.35 4.03 2cz3A1 LEU 146 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 2cz3A1 LEU 146 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 2cz3A1 LEU 146 HG -0.05 0.43 0.11 -0.04 1.64 2.08 2cz3A1 LEU 146 HD13 -0.10 -0.05 -0.15 -0.04 0.93 0.60 2cz3A1 LEU 146 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2cz3A1 GLN 147 H -0.01 0.32 -0.39 -0.55 8.47 7.84 2cz3A1 GLN 147 HA -0.02 0.01 0.48 -0.75 4.36 4.08 2cz3A1 GLN 147 HB2 -0.01 0.21 0.11 -0.04 2.15 2.43 2cz3A1 GLN 147 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.95 2cz3A1 GLN 147 HG2 0.00 0.12 0.17 -0.04 2.40 2.65 2cz3A1 GLN 147 HG3 0.00 -0.07 0.07 -0.04 2.39 2.35 2cz3A1 GLN 147 HE21 -0.00 -0.15 0.00 -0.04 6.97 6.77 2cz3A1 GLN 147 HE22 -0.00 0.37 0.08 -0.04 7.69 8.10 2cz3A1 SER 148 H -0.01 0.38 -0.34 -0.55 8.46 7.94 2cz3A1 SER 148 HA -0.01 0.11 0.81 -0.75 4.49 4.64 2cz3A1 SER 148 HB2 -0.01 0.13 0.15 -0.04 3.95 4.18 2cz3A1 SER 148 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 2cz3A1 THR 149 H -0.02 0.18 0.09 -0.55 8.28 7.99 2cz3A1 THR 149 HA -0.01 0.06 0.49 -0.75 4.39 4.17 2cz3A1 THR 149 HB -0.01 -0.11 0.11 -0.04 4.32 4.27 2cz3A1 THR 149 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 2cz3A1 ALA 150 H -0.03 0.41 0.10 -0.55 8.40 8.34 2cz3A1 ALA 150 HA -0.02 0.03 0.09 -0.75 4.34 3.68 2cz3A1 ALA 150 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 2cz3A1 GLY 151 H -0.04 0.15 0.07 -0.55 8.43 8.07 2cz3A1 GLY 151 HA2 -0.08 0.20 0.63 -0.51 4.01 4.26 2cz3A1 GLY 151 HA3 -0.06 -0.18 0.30 -0.51 4.01 3.56 2cz3A1 LYS 152 H -0.15 0.05 -0.07 -0.55 8.42 7.69 2cz3A1 LYS 152 HA -0.33 0.12 0.53 -0.75 4.32 3.89 2cz3A1 LYS 152 HB2 -0.25 -0.03 0.04 -0.04 1.87 1.59 2cz3A1 LYS 152 HB3 -0.40 -0.01 0.05 -0.04 1.79 1.39 2cz3A1 LYS 152 HG2 -1.31 0.01 -0.15 -0.04 1.46 -0.03 2cz3A1 LYS 152 HG3 -0.42 0.00 0.05 -0.04 1.46 1.05 2cz3A1 LYS 152 HD2 -0.17 -0.03 0.00 -0.04 1.69 1.46 2cz3A1 LYS 152 HD3 -0.20 0.04 0.00 -0.04 1.68 1.48 2cz3A1 LYS 152 HE2 -0.19 0.01 -0.01 -0.04 2.99 2.76 2cz3A1 LYS 152 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.86 2cz3A1 TYR 153 H -0.09 0.29 -0.10 -0.55 8.29 7.84 2cz3A1 TYR 153 HA -0.07 0.17 0.61 -0.75 4.56 4.51 2cz3A1 TYR 153 HB2 -0.03 0.18 -0.31 -0.04 3.06 2.86 2cz3A1 TYR 153 HB3 -0.04 -0.19 0.02 -0.04 2.98 2.73 2cz3A1 TYR 153 HD2 -0.05 -0.01 -0.43 -0.04 7.15 6.62 2cz3A1 TYR 153 HE2 -0.03 0.06 -0.15 -0.04 6.85 6.68 2cz3A1 CYS 154 H 0.10 0.08 0.00 -0.55 8.50 8.13 2cz3A1 CYS 154 HA -0.01 0.06 0.16 -0.75 4.58 4.04 2cz3A1 CYS 154 HB2 0.00 -0.07 -0.01 -0.04 2.97 2.85 2cz3A1 CYS 154 HB3 -0.02 0.09 -0.11 -0.04 2.97 2.89 2cz3A1 VAL 155 H 0.04 0.10 -0.34 -0.55 8.24 7.49 2cz3A1 VAL 155 HA 0.00 0.35 0.69 -0.75 4.13 4.42 2cz3A1 VAL 155 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 2cz3A1 VAL 155 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2cz3A1 VAL 155 HG23 -0.00 -0.02 -0.29 -0.04 0.95 0.59 2cz3A1 GLY 156 H -0.00 0.49 0.15 -0.55 8.43 8.53 2cz3A1 GLY 156 HA2 -0.01 0.10 0.35 -0.51 4.01 3.94 2cz3A1 GLY 156 HA3 0.01 0.04 0.45 -0.51 4.01 4.01 2cz3A1 ASP 157 H 0.03 0.18 0.19 -0.55 8.40 8.25 2cz3A1 ASP 157 HA 0.02 -0.04 0.38 -0.75 4.63 4.23 2cz3A1 ASP 157 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 2cz3A1 ASP 157 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 2cz3A1 GLU 158 H 0.11 0.22 -0.22 -0.55 8.60 8.16 2cz3A1 GLU 158 HA 0.11 0.14 0.86 -0.75 4.29 4.64 2cz3A1 GLU 158 HB2 0.04 -0.12 0.04 -0.04 2.09 2.00 2cz3A1 GLU 158 HB3 0.02 0.20 -0.07 -0.04 1.99 2.10 2cz3A1 GLU 158 HG2 0.02 0.01 0.00 -0.04 2.34 2.32 2cz3A1 GLU 158 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 2cz3A1 VAL 159 H -0.17 0.11 0.11 -0.55 8.24 7.74 2cz3A1 VAL 159 HA -0.38 -0.08 0.46 -0.75 4.13 3.38 2cz3A1 VAL 159 HB -0.16 0.02 0.08 -0.04 2.12 2.02 2cz3A1 VAL 159 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 2cz3A1 VAL 159 HG23 -0.62 -0.01 0.03 -0.04 0.95 0.31 2cz3A1 SER 160 H -0.07 -0.04 0.11 -0.55 8.46 7.91 2cz3A1 SER 160 HA -0.03 0.37 0.73 -0.75 4.49 4.80 2cz3A1 SER 160 HB2 -0.01 0.24 0.22 -0.04 3.95 4.35 2cz3A1 SER 160 HB3 -0.01 0.07 -0.17 -0.04 3.93 3.78 2cz3A1 ALA 162 HA -0.02 -0.00 0.33 -0.75 4.34 3.89 2cz3A1 ALA 162 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2cz3A1 ASP 163 H -0.02 0.22 -0.60 -0.55 8.40 7.45 2cz3A1 ASP 163 HA -0.06 0.01 0.56 -0.75 4.63 4.39 2cz3A1 ASP 163 HB2 -0.01 0.22 0.19 -0.04 2.71 3.07 2cz3A1 ASP 163 HB3 -0.10 0.03 0.09 -0.04 2.70 2.68 2cz3A1 VAL 164 H -0.00 0.42 0.13 -0.55 8.24 8.24 2cz3A1 VAL 164 HA 0.06 0.08 0.38 -0.75 4.13 3.89 2cz3A1 VAL 164 HB -0.04 -0.00 -0.07 -0.04 2.12 1.96 2cz3A1 VAL 164 HG13 -0.12 -0.01 -0.05 -0.04 0.97 0.75 2cz3A1 VAL 164 HG23 -0.07 0.07 -0.04 -0.04 0.95 0.88 2cz3A1 CYS 165 H -0.04 0.14 -0.37 -0.55 8.50 7.69 2cz3A1 CYS 165 HA -0.05 0.06 0.51 -0.75 4.58 4.35 2cz3A1 CYS 165 HB2 -0.03 0.18 0.09 -0.04 2.97 3.17 2cz3A1 CYS 165 HB3 -0.02 -0.06 0.05 -0.04 2.97 2.90 2cz3A1 LEU 166 H -0.07 0.27 -0.22 -0.55 8.37 7.81 2cz3A1 LEU 166 HA -0.05 0.02 0.30 -0.75 4.35 3.86 2cz3A1 LEU 166 HB2 -0.08 0.09 0.07 -0.04 1.64 1.68 2cz3A1 LEU 166 HB3 -0.11 0.03 0.19 -0.04 1.64 1.71 2cz3A1 LEU 166 HG -0.13 -0.09 -0.17 -0.04 1.64 1.21 2cz3A1 LEU 166 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 2cz3A1 LEU 166 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.68 2cz3A1 VAL 167 H -0.16 0.46 -0.02 -0.55 8.24 7.97 2cz3A1 VAL 167 HA -0.14 -0.03 0.25 -0.75 4.13 3.46 2cz3A1 VAL 167 HB -0.30 0.15 0.12 -0.04 2.12 2.06 2cz3A1 VAL 167 HG13 -0.62 0.00 -0.14 -0.04 0.97 0.16 2cz3A1 VAL 167 HG23 -0.38 -0.01 0.06 -0.04 0.95 0.57 2cz3A1 PRO 168 HA 0.14 0.05 0.48 -0.51 4.44 4.60 2cz3A1 PRO 168 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 2cz3A1 PRO 168 HB3 0.22 -0.01 0.17 -0.04 2.02 2.36 2cz3A1 PRO 168 HG2 -0.26 0.12 0.07 -0.04 2.03 1.92 2cz3A1 PRO 168 HG3 -1.03 0.01 -0.02 -0.04 2.03 0.95 2cz3A1 PRO 168 HD2 -0.19 0.11 -0.60 -0.04 3.68 2.96 2cz3A1 PRO 168 HD3 -0.44 0.09 -0.01 -0.04 3.65 3.24 2cz3A1 GLN 169 H 0.01 0.46 -0.28 -0.55 8.47 8.11 2cz3A1 GLN 169 HA 0.11 0.01 0.62 -0.75 4.36 4.34 2cz3A1 GLN 169 HB2 0.07 0.14 0.16 -0.04 2.15 2.47 2cz3A1 GLN 169 HB3 0.15 0.09 0.14 -0.04 2.02 2.36 2cz3A1 GLN 169 HG2 0.15 -0.02 0.02 -0.04 2.40 2.51 2cz3A1 GLN 169 HG3 0.27 -0.02 -0.08 -0.04 2.39 2.52 2cz3A1 GLN 169 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 2cz3A1 GLN 169 HE22 -0.07 -0.03 0.02 -0.04 7.69 7.56 2cz3A1 VAL 170 H 0.09 0.67 0.05 -0.55 8.24 8.50 2cz3A1 VAL 170 HA 0.33 -0.01 0.49 -0.75 4.13 4.19 2cz3A1 VAL 170 HB 0.03 0.14 0.10 -0.04 2.12 2.35 2cz3A1 VAL 170 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 2cz3A1 VAL 170 HG23 -0.09 0.01 -0.04 -0.04 0.95 0.79 2cz3A1 ALA 171 H 0.14 0.48 -0.25 -0.55 8.40 8.23 2cz3A1 ALA 171 HA 0.16 0.02 0.52 -0.75 4.34 4.28 2cz3A1 ALA 171 HB3 0.31 0.04 0.08 -0.04 1.41 1.80 2cz3A1 ASN 172 H 0.15 0.40 -0.15 -0.55 8.53 8.38 2cz3A1 ASN 172 HA 0.10 0.03 0.56 -0.75 4.76 4.69 2cz3A1 ASN 172 HB2 0.13 0.21 0.25 -0.04 2.88 3.43 2cz3A1 ASN 172 HB3 0.27 -0.04 0.01 -0.04 2.79 2.99 2cz3A1 ASN 172 HD21 0.12 -0.14 0.07 -0.04 7.03 7.04 2cz3A1 ASN 172 HD22 0.10 0.01 0.05 -0.04 7.74 7.86 2cz3A1 ALA 173 H 0.13 0.48 -0.16 -0.55 8.40 8.30 2cz3A1 ALA 173 HA 0.09 0.00 0.29 -0.75 4.34 3.97 2cz3A1 ALA 173 HB3 0.08 0.05 0.04 -0.04 1.41 1.54 2cz3A1 GLU 174 H 0.12 0.49 -0.18 -0.55 8.60 8.48 2cz3A1 GLU 174 HA 0.08 0.06 0.47 -0.75 4.29 4.15 2cz3A1 GLU 174 HB2 0.10 0.12 0.18 -0.04 2.09 2.45 2cz3A1 GLU 174 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.93 2cz3A1 GLU 174 HG2 0.07 -0.05 0.02 -0.04 2.34 2.34 2cz3A1 GLU 174 HG3 0.09 -0.01 0.05 -0.04 2.34 2.42 2cz3A1 ARG 175 H 0.02 0.39 -0.37 -0.55 8.46 7.94 2cz3A1 ARG 175 HA -0.10 0.00 0.46 -0.75 4.34 3.95 2cz3A1 ARG 175 HB2 -0.10 0.19 0.25 -0.04 1.90 2.19 2cz3A1 ARG 175 HB3 -0.55 0.04 0.09 -0.04 1.80 1.34 2cz3A1 ARG 175 HG2 -0.31 -0.04 0.04 -0.04 1.67 1.32 2cz3A1 ARG 175 HG3 -0.11 -0.04 0.07 -0.04 1.67 1.55 2cz3A1 ARG 175 HD2 -0.09 -0.05 0.01 -0.04 3.22 3.06 2cz3A1 ARG 175 HD3 -0.09 0.04 0.02 -0.04 3.22 3.15 2cz3A1 PHE 176 H 0.07 0.48 -0.12 -0.55 8.34 8.21 2cz3A1 PHE 176 HA 0.02 0.12 0.66 -0.75 4.62 4.66 2cz3A1 PHE 176 HB2 -0.03 0.01 -0.01 -0.04 3.15 3.09 2cz3A1 PHE 176 HB3 -0.01 -0.06 0.05 -0.04 3.06 2.99 2cz3A1 PHE 176 HD2 0.00 0.06 -0.10 -0.04 7.28 7.20 2cz3A1 PHE 176 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.30 2cz3A1 PHE 176 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 2cz3A1 LYS 177 H 0.06 0.27 -0.74 -0.55 8.42 7.45 2cz3A1 LYS 177 HA 0.06 0.07 0.24 -0.75 4.32 3.93 2cz3A1 LYS 177 HB2 0.07 0.10 -0.40 -0.04 1.87 1.61 2cz3A1 LYS 177 HB3 0.05 -0.10 0.11 -0.04 1.79 1.81 2cz3A1 LYS 177 HG2 0.03 -0.09 -0.01 -0.04 1.46 1.35 2cz3A1 LYS 177 HG3 0.02 0.21 -0.06 -0.04 1.46 1.59 2cz3A1 LYS 177 HD2 0.02 0.13 -0.09 -0.04 1.69 1.71 2cz3A1 LYS 177 HD3 0.04 -0.05 -0.09 -0.04 1.68 1.54 2cz3A1 LYS 177 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2cz3A1 LYS 177 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2cz3A1 VAL 178 H 0.10 0.66 -0.15 -0.55 8.24 8.29 2cz3A1 VAL 178 HA 0.07 0.03 0.62 -0.75 4.13 4.10 2cz3A1 VAL 178 HB 0.09 -0.08 -0.07 -0.04 2.12 2.02 2cz3A1 VAL 178 HG13 0.13 -0.01 -0.24 -0.04 0.97 0.82 2cz3A1 VAL 178 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 2cz3A1 ASP 179 H 0.09 0.14 0.15 -0.55 8.40 8.24 2cz3A1 ASP 179 HA 0.08 0.08 0.60 -0.75 4.63 4.64 2cz3A1 ASP 179 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 2cz3A1 ASP 179 HB3 0.04 0.05 0.17 -0.04 2.70 2.92 2cz3A1 LEU 180 H 0.09 0.17 0.13 -0.55 8.37 8.22 2cz3A1 LEU 180 HA 0.37 0.17 0.49 -0.75 4.35 4.63 2cz3A1 LEU 180 HB2 0.10 0.01 0.03 -0.04 1.64 1.74 2cz3A1 LEU 180 HB3 0.15 -0.00 0.07 -0.04 1.64 1.81 2cz3A1 LEU 180 HG 0.17 0.14 -0.19 -0.04 1.64 1.72 2cz3A1 LEU 180 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 2cz3A1 LEU 180 HD23 0.31 0.00 -0.13 -0.04 0.89 1.03 2cz3A1 SER 181 H 0.02 0.04 -0.23 -0.55 8.46 7.74 2cz3A1 SER 181 HA -0.00 0.08 0.31 -0.75 4.49 4.12 2cz3A1 SER 181 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 2cz3A1 SER 181 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 2cz3A1 PRO 182 HA -0.19 0.12 0.59 -0.51 4.44 4.44 2cz3A1 PRO 182 HB2 -0.93 0.05 -0.03 -0.04 2.28 1.33 2cz3A1 PRO 182 HB3 -0.29 0.01 0.07 -0.04 2.02 1.76 2cz3A1 PRO 182 HG2 -0.51 0.11 -0.02 -0.04 2.03 1.57 2cz3A1 PRO 182 HG3 -0.21 -0.01 -0.03 -0.04 2.03 1.74 2cz3A1 PRO 182 HD2 -0.24 0.19 -0.34 -0.04 3.68 3.26 2cz3A1 PRO 182 HD3 -0.10 -0.10 -0.18 -0.04 3.65 3.22 2cz3A1 TYR 183 H -0.06 0.46 -0.61 -0.55 8.29 7.52 2cz3A1 TYR 183 HA -0.01 0.17 0.85 -0.75 4.56 4.82 2cz3A1 TYR 183 HB2 0.01 0.05 0.17 -0.04 3.06 3.24 2cz3A1 TYR 183 HB3 -0.07 -0.11 0.11 -0.04 2.98 2.87 2cz3A1 TYR 183 HD2 0.10 0.02 -0.08 -0.04 7.15 7.15 2cz3A1 TYR 183 HE2 0.10 0.04 -0.17 -0.04 6.85 6.79 2cz3A1 PRO 184 HA 0.04 0.10 0.35 -0.51 4.44 4.42 2cz3A1 PRO 184 HB2 0.03 0.03 -0.00 -0.04 2.28 2.29 2cz3A1 PRO 184 HB3 0.01 0.08 0.05 -0.04 2.02 2.13 2cz3A1 PRO 184 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 2cz3A1 PRO 184 HG3 -0.00 0.09 0.02 -0.04 2.03 2.09 2cz3A1 PRO 184 HD2 0.04 0.12 0.08 -0.04 3.68 3.89 2cz3A1 PRO 184 HD3 -0.02 0.20 -0.49 -0.04 3.65 3.30 2cz3A1 THR 185 H 0.03 0.19 -0.08 -0.55 8.28 7.88 2cz3A1 THR 185 HA 0.01 0.12 0.51 -0.75 4.39 4.28 2cz3A1 THR 185 HB -0.01 -0.03 0.00 -0.04 4.32 4.24 2cz3A1 THR 185 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.02 2cz3A1 ILE 186 H -0.01 0.12 -0.22 -0.55 8.25 7.59 2cz3A1 ILE 186 HA -0.11 0.06 0.41 -0.75 4.18 3.78 2cz3A1 ILE 186 HB -0.12 0.11 0.10 -0.04 1.89 1.94 2cz3A1 ILE 186 HG12 -0.31 0.01 -0.04 -0.04 1.49 1.10 2cz3A1 ILE 186 HG13 -0.16 -0.05 -0.04 -0.04 1.21 0.93 2cz3A1 ILE 186 HG23 -0.45 0.00 -0.14 -0.04 0.93 0.31 2cz3A1 ILE 186 HD13 -0.65 -0.00 0.01 -0.04 0.88 0.20 2cz3A1 SER 187 H 0.03 0.49 -0.20 -0.55 8.46 8.23 2cz3A1 SER 187 HA 0.01 0.02 0.36 -0.75 4.49 4.12 2cz3A1 SER 187 HB2 0.04 0.09 0.08 -0.04 3.95 4.12 2cz3A1 SER 187 HB3 0.02 -0.05 -0.06 -0.04 3.93 3.80 2cz3A1 HIS 188 H 0.10 0.37 -0.29 -0.55 8.41 8.04 2cz3A1 HIS 188 HA -0.03 0.04 0.50 -0.75 4.63 4.38 2cz3A1 HIS 188 HB2 -0.03 0.15 0.15 -0.04 3.26 3.49 2cz3A1 HIS 188 HB3 -0.05 0.06 0.12 -0.04 3.20 3.28 2cz3A1 HIS 188 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.86 2cz3A1 HIS 188 HE1 -0.06 -0.02 -0.03 -0.04 7.75 7.60 2cz3A1 ILE 189 H 0.04 0.55 -0.04 -0.55 8.25 8.24 2cz3A1 ILE 189 HA -0.00 0.17 0.43 -0.75 4.18 4.03 2cz3A1 ILE 189 HB -0.04 0.06 0.08 -0.04 1.89 1.95 2cz3A1 ILE 189 HG12 -0.08 0.05 -0.36 -0.04 1.49 1.07 2cz3A1 ILE 189 HG13 -0.07 0.03 -0.02 -0.04 1.21 1.12 2cz3A1 ILE 189 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.82 2cz3A1 ILE 189 HD13 -0.05 -0.03 -0.27 -0.04 0.88 0.49 2cz3A1 ASN 190 H -0.02 0.52 -0.28 -0.55 8.53 8.19 2cz3A1 ASN 190 HA -0.11 -0.04 0.33 -0.75 4.76 4.20 2cz3A1 ASN 190 HB2 -0.06 0.04 0.07 -0.04 2.88 2.89 2cz3A1 ASN 190 HB3 -0.02 0.10 0.12 -0.04 2.79 2.95 2cz3A1 ASN 190 HD21 0.05 -0.02 -0.12 -0.04 7.03 6.90 2cz3A1 ASN 190 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 2cz3A1 LYS 191 H 0.00 0.46 -0.28 -0.55 8.42 8.05 2cz3A1 LYS 191 HA 0.00 0.01 0.49 -0.75 4.32 4.07 2cz3A1 LYS 191 HB2 -0.04 0.12 0.15 -0.04 1.87 2.06 2cz3A1 LYS 191 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.70 2cz3A1 LYS 191 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 2cz3A1 LYS 191 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 2cz3A1 LYS 191 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2cz3A1 LYS 191 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2cz3A1 LYS 191 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2cz3A1 LYS 191 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2cz3A1 GLU 192 H 0.05 0.54 -0.15 -0.55 8.60 8.49 2cz3A1 GLU 192 HA 0.05 0.01 0.52 -0.75 4.29 4.11 2cz3A1 GLU 192 HB2 0.04 0.16 0.22 -0.04 2.09 2.46 2cz3A1 GLU 192 HB3 0.05 -0.08 -0.00 -0.04 1.99 1.91 2cz3A1 GLU 192 HG2 0.16 0.04 0.04 -0.04 2.34 2.54 2cz3A1 GLU 192 HG3 -0.11 0.11 0.03 -0.04 2.34 2.34 2cz3A1 LEU 193 H -0.06 0.49 -0.21 -0.55 8.37 8.05 2cz3A1 LEU 193 HA -0.20 0.01 0.41 -0.75 4.35 3.82 2cz3A1 LEU 193 HB2 -0.45 0.15 0.18 -0.04 1.64 1.47 2cz3A1 LEU 193 HB3 -1.54 -0.06 0.03 -0.04 1.64 0.03 2cz3A1 LEU 193 HG 0.04 0.13 0.07 -0.04 1.64 1.83 2cz3A1 LEU 193 HD13 -0.17 -0.03 -0.05 -0.04 0.93 0.64 2cz3A1 LEU 193 HD23 -0.39 -0.03 -0.00 -0.04 0.89 0.42 2cz3A1 LEU 194 H -0.10 0.47 -0.04 -0.55 8.37 8.16 2cz3A1 LEU 194 HA 0.11 0.03 0.30 -0.75 4.35 4.05 2cz3A1 LEU 194 HB2 0.04 0.05 0.08 -0.04 1.64 1.77 2cz3A1 LEU 194 HB3 0.14 -0.04 0.02 -0.04 1.64 1.72 2cz3A1 LEU 194 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 2cz3A1 LEU 194 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 2cz3A1 LEU 194 HD23 0.37 -0.00 -0.03 -0.04 0.89 1.18 2cz3A1 ALA 195 H 0.03 0.24 -0.73 -0.55 8.40 7.40 2cz3A1 ALA 195 HA 0.07 0.04 0.54 -0.75 4.34 4.24 2cz3A1 ALA 195 HB3 0.06 0.05 0.07 -0.04 1.41 1.55 2cz3A1 LEU 196 H 0.13 0.52 -0.27 -0.55 8.37 8.21 2cz3A1 LEU 196 HA 0.12 0.07 0.64 -0.75 4.35 4.44 2cz3A1 LEU 196 HB2 0.41 0.10 0.16 -0.04 1.64 2.26 2cz3A1 LEU 196 HB3 0.19 -0.13 0.09 -0.04 1.64 1.74 2cz3A1 LEU 196 HG 0.13 0.15 0.05 -0.04 1.64 1.93 2cz3A1 LEU 196 HD13 0.08 -0.01 0.04 -0.04 0.93 1.00 2cz3A1 LEU 196 HD23 0.11 -0.01 0.01 -0.04 0.89 0.97 2cz3A1 GLU 197 H 0.10 0.18 0.18 -0.55 8.60 8.51 2cz3A1 GLU 197 HA 0.10 0.08 0.46 -0.75 4.29 4.18 2cz3A1 GLU 197 HB2 0.06 0.04 0.17 -0.04 2.09 2.32 2cz3A1 GLU 197 HB3 0.06 0.00 0.13 -0.04 1.99 2.14 2cz3A1 GLU 197 HG2 0.05 0.05 -0.12 -0.04 2.34 2.28 2cz3A1 GLU 197 HG3 0.06 -0.05 0.06 -0.04 2.34 2.36 2cz3A1 VAL 198 H 0.09 0.11 -0.22 -0.55 8.24 7.67 2cz3A1 VAL 198 HA 0.02 0.09 0.25 -0.75 4.13 3.73 2cz3A1 VAL 198 HB -0.17 0.10 -0.00 -0.04 2.12 2.02 2cz3A1 VAL 198 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2cz3A1 VAL 198 HG23 -0.20 -0.01 -0.08 -0.04 0.95 0.63 2cz3A1 PHE 199 H 0.30 0.28 -0.41 -0.55 8.34 7.95 2cz3A1 PHE 199 HA 0.23 0.11 0.61 -0.75 4.62 4.82 2cz3A1 PHE 199 HB2 0.10 0.26 0.04 -0.04 3.15 3.51 2cz3A1 PHE 199 HB3 0.16 -0.07 -0.05 -0.04 3.06 3.06 2cz3A1 PHE 199 HD2 -0.17 -0.02 -0.02 -0.04 7.28 7.03 2cz3A1 PHE 199 HE2 -0.21 0.01 -0.06 -0.04 7.38 7.08 2cz3A1 PHE 199 HZ -0.16 -0.07 -0.19 -0.04 7.32 6.85 2cz3A1 GLN 200 H 0.25 0.29 -0.22 -0.55 8.47 8.24 2cz3A1 GLN 200 HA 0.33 0.11 0.77 -0.75 4.36 4.82 2cz3A1 GLN 200 HB2 0.14 0.02 0.15 -0.04 2.15 2.42 2cz3A1 GLN 200 HB3 0.11 -0.07 -0.01 -0.04 2.02 2.01 2cz3A1 GLN 200 HG2 0.17 -0.05 -0.02 -0.04 2.40 2.45 2cz3A1 GLN 200 HG3 0.22 0.15 -0.15 -0.04 2.39 2.58 2cz3A1 GLN 200 HE21 0.08 -0.04 -0.14 -0.04 6.97 6.83 2cz3A1 GLN 200 HE22 0.12 0.37 -0.13 -0.04 7.69 8.02 2cz3A1 VAL 201 H 0.13 0.59 0.12 -0.55 8.24 8.53 2cz3A1 VAL 201 HA 0.06 0.04 0.37 -0.75 4.13 3.85 2cz3A1 VAL 201 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 2cz3A1 VAL 201 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 2cz3A1 VAL 201 HG23 0.08 0.04 -0.10 -0.04 0.95 0.93 2cz3A1 SER 202 H 0.21 0.10 -0.74 -0.55 8.46 7.48 2cz3A1 SER 202 HA 0.12 0.14 0.54 -0.75 4.49 4.53 2cz3A1 SER 202 HB2 0.49 -0.08 -0.08 -0.04 3.95 4.24 2cz3A1 SER 202 HB3 0.21 0.05 -0.22 -0.04 3.93 3.93 2cz3A1 HIS 203 H 0.10 0.39 -0.53 -0.55 8.41 7.83 2cz3A1 HIS 203 HA -1.00 0.12 0.24 -0.75 4.63 3.24 2cz3A1 HIS 203 HB2 -0.01 0.27 0.20 -0.04 3.26 3.68 2cz3A1 HIS 203 HB3 -0.15 -0.17 0.03 -0.04 3.20 2.87 2cz3A1 HIS 203 HD2 0.20 0.12 0.06 -0.04 6.97 7.31 2cz3A1 HIS 203 HE1 -0.09 0.00 0.00 -0.04 7.75 7.62 2cz3A1 PRO 204 HA -0.23 0.07 0.51 -0.51 4.44 4.28 2cz3A1 PRO 204 HB2 -0.18 -0.06 -0.01 -0.04 2.28 1.99 2cz3A1 PRO 204 HB3 -0.16 0.24 0.14 -0.04 2.02 2.19 2cz3A1 PRO 204 HG2 -0.74 -0.01 0.07 -0.04 2.03 1.31 2cz3A1 PRO 204 HG3 -0.63 0.09 0.10 -0.04 2.03 1.55 2cz3A1 PRO 204 HD2 -2.52 0.06 0.20 -0.04 3.68 1.38 2cz3A1 PRO 204 HD3 -3.25 0.24 0.17 -0.04 3.65 0.76 2cz3A1 ARG 205 H 0.31 0.09 -0.49 -0.55 8.46 7.82 2cz3A1 ARG 205 HA -0.06 0.14 0.61 -0.75 4.34 4.27 2cz3A1 ARG 205 HB2 -0.21 0.00 -0.01 -0.04 1.90 1.65 2cz3A1 ARG 205 HB3 -0.10 -0.06 0.14 -0.04 1.80 1.73 2cz3A1 ARG 205 HG2 0.00 0.06 -0.04 -0.04 1.67 1.66 2cz3A1 ARG 205 HG3 0.13 -0.06 -0.07 -0.04 1.67 1.63 2cz3A1 ARG 205 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.07 2cz3A1 ARG 205 HD3 -0.08 -0.04 0.09 -0.04 3.22 3.15 2cz3A1 ARG 206 H -0.05 0.64 -0.38 -0.55 8.46 8.12 2cz3A1 ARG 206 HA -0.06 0.11 0.70 -0.75 4.34 4.33 2cz3A1 ARG 206 HB2 -0.01 0.14 0.04 -0.04 1.90 2.02 2cz3A1 ARG 206 HB3 -0.03 -0.02 0.16 -0.04 1.80 1.87 2cz3A1 ARG 206 HG2 -0.07 0.02 -0.21 -0.04 1.67 1.36 2cz3A1 ARG 206 HG3 -0.07 -0.07 -0.19 -0.04 1.67 1.30 2cz3A1 ARG 206 HD2 -0.04 -0.09 -0.04 -0.04 3.22 3.00 2cz3A1 ARG 206 HD3 -0.01 0.08 -0.05 -0.04 3.22 3.20 2cz3A1 GLN 207 H -0.07 0.12 -0.25 -0.55 8.47 7.72 2cz3A1 GLN 207 HA -0.03 0.28 0.72 -0.75 4.36 4.57 2cz3A1 GLN 207 HB2 -0.03 -0.06 -0.08 -0.04 2.15 1.94 2cz3A1 GLN 207 HB3 0.01 -0.12 -0.03 -0.04 2.02 1.85 2cz3A1 GLN 207 HG2 -0.07 0.09 -0.17 -0.04 2.40 2.20 2cz3A1 GLN 207 HG3 -0.01 -0.08 -0.08 -0.04 2.39 2.18 2cz3A1 GLN 207 HE21 0.00 -0.01 -0.26 -0.04 6.97 6.66 2cz3A1 GLN 207 HE22 -0.09 0.34 -0.61 -0.04 7.69 7.29 2cz3A1 PRO 208 HA -0.04 0.12 0.44 -0.51 4.44 4.45 2cz3A1 PRO 208 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 2cz3A1 PRO 208 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 2cz3A1 PRO 208 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 2cz3A1 PRO 208 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 2cz3A1 PRO 208 HD2 0.01 0.02 0.13 -0.04 3.68 3.80 2cz3A1 PRO 208 HD3 -0.02 0.25 0.20 -0.04 3.65 4.04 2cz3A1 ASP 209 H 0.00 0.07 -0.22 -0.55 8.40 7.71 2cz3A1 ASP 209 HA -0.04 0.21 0.53 -0.75 4.63 4.57 2cz3A1 ASP 209 HB2 0.15 0.00 0.13 -0.04 2.71 2.95 2cz3A1 ASP 209 HB3 0.09 0.02 0.01 -0.04 2.70 2.79 2cz3A1 THR 210 H -0.15 0.33 -0.65 -0.55 8.28 7.25 2cz3A1 THR 210 HA -0.88 0.07 0.52 -0.75 4.39 3.35 2cz3A1 THR 210 HB -0.16 0.17 -0.01 -0.04 4.32 4.27 2cz3A1 THR 210 HG23 -0.20 0.03 -0.21 -0.04 1.22 0.80 2cz3A1 PRO 211 HA -0.17 0.05 0.51 -0.51 4.44 4.31 2cz3A1 PRO 211 HB2 -0.16 -0.04 -0.07 -0.04 2.28 1.98 2cz3A1 PRO 211 HB3 -0.12 0.01 0.05 -0.04 2.02 1.92 2cz3A1 PRO 211 HG2 -0.23 0.03 0.06 -0.04 2.03 1.84 2cz3A1 PRO 211 HG3 -0.30 0.07 0.08 -0.04 2.03 1.84 2cz3A1 PRO 211 HD2 -0.89 0.08 0.18 -0.04 3.68 3.00 2cz3A1 PRO 211 HD3 -1.86 0.29 0.32 -0.04 3.65 2.36 2cz3A1 ALA 212 H -0.09 0.15 0.15 -0.55 8.40 8.07 2cz3A1 ALA 212 HA -0.08 0.15 0.21 -0.75 4.34 3.86 2cz3A1 ALA 212 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2cz3A1 GLU 213 H -0.06 0.09 -0.26 -0.55 8.60 7.82 2cz3A1 GLU 213 HA -0.04 0.11 0.75 -0.75 4.29 4.36 2cz3A1 GLU 213 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 2cz3A1 GLU 213 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 2cz3A1 GLU 213 HG2 -0.02 0.04 0.11 -0.04 2.34 2.43 2cz3A1 GLU 213 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2cz3A1 LEU 214 H -0.08 0.42 -0.46 -0.55 8.37 7.70 2cz3A1 LEU 214 HA -0.04 0.14 0.45 -0.75 4.35 4.15 2cz3A1 LEU 214 HB2 -0.12 0.15 -0.00 -0.04 1.64 1.63 2cz3A1 LEU 214 HB3 -0.05 -0.02 0.12 -0.04 1.64 1.66 2cz3A1 LEU 214 HG -0.03 -0.05 -0.14 -0.04 1.64 1.39 2cz3A1 LEU 214 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.95 2cz3A1 LEU 214 HD23 -0.00 0.05 0.12 -0.04 0.89 1.01 2cz3A1 ARG 215 H -0.06 0.29 -0.04 -0.55 8.46 8.10 2cz3A1 ARG 215 HA -0.08 0.25 0.65 -0.75 4.34 4.42 2cz3A1 ARG 215 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.90 2cz3A1 ARG 215 HB3 -0.07 0.04 0.09 -0.04 1.80 1.82 2cz3A1 ARG 215 HG2 -0.09 0.22 -0.10 -0.04 1.67 1.65 2cz3A1 ARG 215 HG3 -0.09 -0.08 -0.09 -0.04 1.67 1.36 2cz3A1 ARG 215 HD2 -0.09 -0.03 -0.11 -0.04 3.22 2.96 2cz3A1 ARG 215 HD3 -0.06 -0.07 0.02 -0.04 3.22 3.07