============================================================================= 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. HIS 5 0.900 48.651 72.892 31.405 -99.200 -91.000 PHE 24 1.000 58.903 68.057 28.061 -99.200 -91.000 TYR 26 0.840 61.489 59.020 30.169 -99.200 -91.000 PHE 29 1.000 68.117 61.160 18.192 -99.200 -91.000 TYR 33 0.840 60.440 54.538 12.133 -99.200 -91.000 TYR 41 0.840 56.165 58.249 26.856 -99.200 -91.000 TYR 65 0.840 39.781 49.249 12.431 -99.200 -91.000 TYR 72 0.840 45.213 56.581 19.376 -99.200 -91.000 PHE 73 1.000 44.093 63.122 15.875 -99.200 -91.000 PHE 79 1.000 44.967 67.971 19.414 -99.200 -91.000 PHE 83 1.000 56.994 70.606 8.745 -99.200 -91.000 PHE 91 1.000 54.596 72.301 4.833 -99.200 -91.000 PHE 97 1.000 48.712 63.700 10.359 -99.200 -91.000 PHE 112 1.000 47.911 72.381 14.619 -99.200 -91.000 TRP 139 1.040 46.740 75.767 8.559 -99.200 -91.000 TRP6 139 1.020 48.103 73.860 8.817 -99.200 -91.000 TYR 143 0.840 58.042 75.960 11.060 -99.200 -91.000 PHE 158 1.000 57.003 68.012 24.106 -99.200 -91.000 PHE 159 1.000 58.402 73.902 30.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zc3A1 SER 11 HA -0.01 -0.13 0.21 -0.75 4.49 3.80 1zc3A1 SER 11 HB2 -0.01 0.00 -0.02 -0.04 3.95 3.88 1zc3A1 SER 11 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.85 1zc3A1 LEU 12 H -0.02 0.00 0.07 -0.55 8.37 7.88 1zc3A1 LEU 12 HA -0.02 0.06 0.48 -0.75 4.35 4.11 1zc3A1 LEU 12 HB2 -0.03 -0.08 0.10 -0.04 1.64 1.59 1zc3A1 LEU 12 HB3 -0.04 0.03 0.00 -0.04 1.64 1.59 1zc3A1 LEU 12 HG -0.01 0.40 -0.03 -0.04 1.64 1.96 1zc3A1 LEU 12 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.90 1zc3A1 LEU 12 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.67 1zc3A1 ALA 13 H -0.06 0.06 0.25 -0.55 8.40 8.10 1zc3A1 ALA 13 HA -0.10 0.14 0.46 -0.75 4.34 4.09 1zc3A1 ALA 13 HB3 -0.18 -0.01 0.09 -0.04 1.41 1.27 1zc3A1 LEU 14 H -0.22 0.24 0.12 -0.55 8.37 7.97 1zc3A1 LEU 14 HA -0.17 0.26 0.87 -0.75 4.35 4.55 1zc3A1 LEU 14 HB2 -0.07 0.08 -0.15 -0.04 1.64 1.45 1zc3A1 LEU 14 HB3 -0.07 -0.00 0.11 -0.04 1.64 1.63 1zc3A1 LEU 14 HG -0.04 -0.03 -0.32 -0.04 1.64 1.21 1zc3A1 LEU 14 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.68 1zc3A1 LEU 14 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 1zc3A1 HIS 15 H -0.13 0.60 0.30 -0.55 8.41 8.63 1zc3A1 HIS 15 HA -0.04 0.17 0.91 -0.75 4.63 4.93 1zc3A1 HIS 15 HB2 -0.06 -0.05 0.17 -0.04 3.26 3.28 1zc3A1 HIS 15 HB3 -0.06 0.01 -0.01 -0.04 3.20 3.09 1zc3A1 HIS 15 HD2 -0.02 0.10 -0.10 -0.04 6.97 6.90 1zc3A1 HIS 15 HE1 -0.01 -0.00 -0.09 -0.04 7.75 7.60 1zc3A1 LYS 16 H 0.03 0.24 0.16 -0.55 8.42 8.30 1zc3A1 LYS 16 HA -0.02 0.14 0.85 -0.75 4.32 4.53 1zc3A1 LYS 16 HB2 -0.04 -0.06 0.27 -0.04 1.87 2.00 1zc3A1 LYS 16 HB3 -0.05 0.09 0.06 -0.04 1.79 1.86 1zc3A1 LYS 16 HG2 -0.01 -0.05 -0.09 -0.04 1.46 1.27 1zc3A1 LYS 16 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1zc3A1 LYS 16 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 1zc3A1 LYS 16 HD3 -0.00 0.14 0.05 -0.04 1.68 1.83 1zc3A1 LYS 16 HE2 -0.01 -0.08 -0.05 -0.04 2.99 2.82 1zc3A1 LYS 16 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1zc3A1 VAL 17 H -0.05 0.90 0.50 -0.55 8.24 9.04 1zc3A1 VAL 17 HA -0.22 0.24 0.93 -0.75 4.13 4.34 1zc3A1 VAL 17 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1zc3A1 VAL 17 HG13 -0.11 -0.04 -0.25 -0.04 0.97 0.53 1zc3A1 VAL 17 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.67 1zc3A1 ILE 18 H -0.40 0.55 0.39 -0.55 8.25 8.24 1zc3A1 ILE 18 HA -0.13 0.16 1.09 -0.75 4.18 4.55 1zc3A1 ILE 18 HB -0.59 -0.02 0.10 -0.04 1.89 1.34 1zc3A1 ILE 18 HG12 -0.54 -0.04 -0.16 -0.04 1.49 0.71 1zc3A1 ILE 18 HG13 -0.29 0.12 -0.05 -0.04 1.21 0.95 1zc3A1 ILE 18 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.71 1zc3A1 ILE 18 HD13 -0.05 0.02 -0.19 -0.04 0.88 0.63 1zc3A1 MET 19 H -0.06 0.64 0.32 -0.55 8.47 8.82 1zc3A1 MET 19 HA -0.13 0.09 0.80 -0.75 4.52 4.53 1zc3A1 MET 19 HB2 -0.04 -0.08 0.23 -0.04 2.15 2.21 1zc3A1 MET 19 HB3 -0.06 -0.09 0.07 -0.04 2.03 1.91 1zc3A1 MET 19 HG2 0.01 0.16 -0.06 -0.04 2.63 2.69 1zc3A1 MET 19 HG3 0.02 -0.06 -0.05 -0.04 2.56 2.43 1zc3A1 MET 19 HE3 -0.08 0.02 -0.01 -0.04 2.10 1.99 1zc3A1 VAL 20 H -0.17 0.67 0.44 -0.55 8.24 8.63 1zc3A1 VAL 20 HA -0.19 0.19 0.91 -0.75 4.13 4.28 1zc3A1 VAL 20 HB -0.25 0.02 -0.01 -0.04 2.12 1.83 1zc3A1 VAL 20 HG13 -0.60 -0.02 -0.10 -0.04 0.97 0.21 1zc3A1 VAL 20 HG23 -0.27 0.02 -0.28 -0.04 0.95 0.38 1zc3A1 GLY 21 H -0.66 0.25 0.17 -0.55 8.43 7.65 1zc3A1 GLY 21 HA2 -0.45 0.03 0.41 -0.51 4.01 3.49 1zc3A1 GLY 21 HA3 -0.11 0.21 0.79 -0.51 4.01 4.39 1zc3A1 SER 22 H 0.36 0.16 0.22 -0.55 8.46 8.66 1zc3A1 SER 22 HA 0.37 0.16 0.45 -0.75 4.49 4.71 1zc3A1 SER 22 HB2 0.22 -0.07 0.08 -0.04 3.95 4.14 1zc3A1 SER 22 HB3 0.20 0.00 0.14 -0.04 3.93 4.23 1zc3A1 GLY 23 H 0.18 0.16 0.17 -0.55 8.43 8.38 1zc3A1 GLY 23 HA2 0.15 -0.04 0.52 -0.51 4.01 4.13 1zc3A1 GLY 23 HA3 0.18 0.09 0.39 -0.51 4.01 4.15 1zc3A1 GLY 24 H 0.10 0.08 0.20 -0.55 8.43 8.25 1zc3A1 GLY 24 HA2 -0.14 -0.01 0.36 -0.51 4.01 3.71 1zc3A1 GLY 24 HA3 0.22 0.19 0.42 -0.51 4.01 4.34 1zc3A1 VAL 25 H 0.07 0.44 -0.41 -0.55 8.24 7.79 1zc3A1 VAL 25 HA 0.07 0.10 0.32 -0.75 4.13 3.86 1zc3A1 VAL 25 HB 0.07 -0.08 -0.31 -0.04 2.12 1.76 1zc3A1 VAL 25 HG13 0.17 0.05 -0.05 -0.04 0.97 1.09 1zc3A1 VAL 25 HG23 0.03 0.10 -0.28 -0.04 0.95 0.77 1zc3A1 GLY 26 H -0.04 -0.05 -0.37 -0.55 8.43 7.43 1zc3A1 GLY 26 HA2 -0.03 0.01 0.18 -0.51 4.01 3.66 1zc3A1 GLY 26 HA3 0.00 0.21 0.80 -0.51 4.01 4.51 1zc3A1 LYS 27 H -0.03 0.07 -0.03 -0.55 8.42 7.88 1zc3A1 LYS 27 HA -0.03 0.15 0.31 -0.75 4.32 4.00 1zc3A1 LYS 27 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.79 1zc3A1 LYS 27 HB3 -0.03 0.10 -0.05 -0.04 1.79 1.77 1zc3A1 LYS 27 HG2 -0.06 0.08 -0.17 -0.04 1.46 1.28 1zc3A1 LYS 27 HG3 -0.02 -0.17 -0.11 -0.04 1.46 1.11 1zc3A1 LYS 27 HD2 -0.07 0.08 -0.40 -0.04 1.69 1.26 1zc3A1 LYS 27 HD3 -0.09 0.03 -0.47 -0.04 1.68 1.11 1zc3A1 LYS 27 HE2 -0.00 -0.09 -0.06 -0.04 2.99 2.79 1zc3A1 LYS 27 HE3 -0.00 0.22 -0.18 -0.04 2.99 2.98 1zc3A1 SER 28 H -0.04 0.03 -0.13 -0.55 8.46 7.78 1zc3A1 SER 28 HA -0.01 0.16 0.38 -0.75 4.49 4.27 1zc3A1 SER 28 HB2 -0.06 -0.06 0.00 -0.04 3.95 3.79 1zc3A1 SER 28 HB3 -0.00 0.11 -0.06 -0.04 3.93 3.93 1zc3A1 ALA 29 H -0.02 -0.04 -0.35 -0.55 8.40 7.45 1zc3A1 ALA 29 HA 0.03 0.14 0.36 -0.75 4.34 4.11 1zc3A1 ALA 29 HB3 0.13 0.02 0.02 -0.04 1.41 1.55 1zc3A1 LEU 30 H 0.04 0.53 -0.21 -0.55 8.37 8.19 1zc3A1 LEU 30 HA 0.11 -0.03 0.40 -0.75 4.35 4.09 1zc3A1 LEU 30 HB2 0.05 0.15 0.11 -0.04 1.64 1.91 1zc3A1 LEU 30 HB3 0.15 0.03 -0.07 -0.04 1.64 1.71 1zc3A1 LEU 30 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 1zc3A1 LEU 30 HD13 -0.09 -0.00 -0.16 -0.04 0.93 0.64 1zc3A1 LEU 30 HD23 0.00 -0.03 -0.12 -0.04 0.89 0.71 1zc3A1 THR 31 H 0.05 0.38 -0.26 -0.55 8.28 7.90 1zc3A1 THR 31 HA -0.06 0.04 0.31 -0.75 4.39 3.92 1zc3A1 THR 31 HB -0.16 0.08 0.12 -0.04 4.32 4.32 1zc3A1 THR 31 HG23 -0.49 -0.00 -0.17 -0.04 1.22 0.52 1zc3A1 LEU 32 H -0.07 0.60 -0.10 -0.55 8.37 8.25 1zc3A1 LEU 32 HA -0.22 0.03 0.42 -0.75 4.35 3.83 1zc3A1 LEU 32 HB2 0.00 0.04 0.07 -0.04 1.64 1.72 1zc3A1 LEU 32 HB3 0.07 -0.02 -0.03 -0.04 1.64 1.61 1zc3A1 LEU 32 HG -0.08 0.08 0.02 -0.04 1.64 1.61 1zc3A1 LEU 32 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.79 1zc3A1 LEU 32 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.84 1zc3A1 GLN 33 H 0.04 0.44 -0.23 -0.55 8.47 8.18 1zc3A1 GLN 33 HA 0.05 0.08 0.52 -0.75 4.36 4.26 1zc3A1 GLN 33 HB2 0.12 0.12 0.17 -0.04 2.15 2.51 1zc3A1 GLN 33 HB3 0.10 -0.02 0.18 -0.04 2.02 2.24 1zc3A1 GLN 33 HG2 0.05 -0.13 0.00 -0.04 2.40 2.28 1zc3A1 GLN 33 HG3 0.06 -0.06 -0.19 -0.04 2.39 2.16 1zc3A1 GLN 33 HE21 0.07 -0.02 -0.24 -0.04 6.97 6.73 1zc3A1 GLN 33 HE22 0.05 0.53 0.01 -0.04 7.69 8.24 1zc3A1 PHE 34 H 0.07 0.51 -0.12 -0.55 8.34 8.24 1zc3A1 PHE 34 HA -0.12 -0.02 0.35 -0.75 4.62 4.08 1zc3A1 PHE 34 HB2 -0.31 -0.06 0.02 -0.04 3.15 2.76 1zc3A1 PHE 34 HB3 -0.64 0.11 0.12 -0.04 3.06 2.60 1zc3A1 PHE 34 HD2 -0.36 -0.04 -0.15 -0.04 7.28 6.69 1zc3A1 PHE 34 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 1zc3A1 PHE 34 HZ -0.24 0.01 -0.12 -0.04 7.32 6.92 1zc3A1 MET 35 H -0.30 0.54 -0.10 -0.55 8.47 8.06 1zc3A1 MET 35 HA -0.60 0.06 0.40 -0.75 4.52 3.62 1zc3A1 MET 35 HB2 -0.94 -0.04 0.11 -0.04 2.15 1.24 1zc3A1 MET 35 HB3 -1.64 -0.01 -0.06 -0.04 2.03 0.27 1zc3A1 MET 35 HG2 -0.37 0.09 0.01 -0.04 2.63 2.31 1zc3A1 MET 35 HG3 -0.71 -0.09 -0.09 -0.04 2.56 1.64 1zc3A1 MET 35 HE3 0.03 0.00 -0.19 -0.04 2.10 1.90 1zc3A1 TYR 36 H -0.23 0.47 -0.06 -0.55 8.29 7.91 1zc3A1 TYR 36 HA -0.08 0.25 1.00 -0.75 4.56 4.98 1zc3A1 TYR 36 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 1zc3A1 TYR 36 HB3 -0.03 -0.02 0.12 -0.04 2.98 3.01 1zc3A1 TYR 36 HD2 -0.05 0.05 -0.05 -0.04 7.15 7.06 1zc3A1 TYR 36 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.82 1zc3A1 ASP 37 H -0.05 0.47 -0.03 -0.55 8.40 8.23 1zc3A1 ASP 37 HA 0.00 0.09 0.40 -0.75 4.63 4.37 1zc3A1 ASP 37 HB2 0.01 0.20 -0.22 -0.04 2.71 2.66 1zc3A1 ASP 37 HB3 0.01 -0.08 0.27 -0.04 2.70 2.86 1zc3A1 GLU 38 H 0.08 0.22 -0.20 -0.55 8.60 8.15 1zc3A1 GLU 38 HA 0.08 0.24 0.97 -0.75 4.29 4.83 1zc3A1 GLU 38 HB2 0.05 -0.09 -0.15 -0.04 2.09 1.86 1zc3A1 GLU 38 HB3 0.05 0.05 -0.03 -0.04 1.99 2.02 1zc3A1 GLU 38 HG2 0.11 0.25 -0.22 -0.04 2.34 2.44 1zc3A1 GLU 38 HG3 0.16 0.01 -0.13 -0.04 2.34 2.34 1zc3A1 PHE 39 H 0.13 0.29 0.10 -0.55 8.34 8.30 1zc3A1 PHE 39 HA 0.01 0.04 0.54 -0.75 4.62 4.45 1zc3A1 PHE 39 HB2 0.00 0.21 -0.10 -0.04 3.15 3.22 1zc3A1 PHE 39 HB3 0.00 0.04 -0.01 -0.04 3.06 3.05 1zc3A1 PHE 39 HD2 -0.00 0.03 -0.25 -0.04 7.28 7.02 1zc3A1 PHE 39 HE2 -0.00 -0.08 -0.18 -0.04 7.38 7.08 1zc3A1 PHE 39 HZ -0.00 -0.02 -0.12 -0.04 7.32 7.14 1zc3A1 VAL 40 H -0.66 0.21 0.09 -0.55 8.24 7.32 1zc3A1 VAL 40 HA -0.21 0.21 0.93 -0.75 4.13 4.30 1zc3A1 VAL 40 HB -0.15 -0.10 0.01 -0.04 2.12 1.85 1zc3A1 VAL 40 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.76 1zc3A1 VAL 40 HG23 -0.18 0.02 -0.05 -0.04 0.95 0.69 1zc3A1 GLU 41 H -0.13 0.17 0.12 -0.55 8.60 8.22 1zc3A1 GLU 41 HA -0.16 0.09 0.47 -0.75 4.29 3.93 1zc3A1 GLU 41 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 1zc3A1 GLU 41 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1zc3A1 GLU 41 HG2 0.07 0.03 0.00 -0.04 2.34 2.40 1zc3A1 GLU 41 HG3 0.06 -0.00 0.01 -0.04 2.34 2.36 1zc3A1 ASP 42 H -0.08 0.01 -0.15 -0.55 8.40 7.63 1zc3A1 ASP 42 HA 0.03 0.06 0.50 -0.75 4.63 4.46 1zc3A1 ASP 42 HB2 0.02 0.12 -0.05 -0.04 2.71 2.76 1zc3A1 ASP 42 HB3 0.00 -0.00 0.04 -0.04 2.70 2.70 1zc3A1 TYR 43 H 0.15 0.11 0.17 -0.55 8.29 8.17 1zc3A1 TYR 43 HA -0.02 -0.00 0.44 -0.75 4.56 4.23 1zc3A1 TYR 43 HB2 0.01 0.04 0.13 -0.04 3.06 3.20 1zc3A1 TYR 43 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 1zc3A1 TYR 43 HD2 0.02 0.10 -0.21 -0.04 7.15 7.02 1zc3A1 TYR 43 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 1zc3A1 GLU 44 H 0.01 0.05 0.01 -0.55 8.60 8.13 1zc3A1 GLU 44 HA 0.17 0.23 0.78 -0.75 4.29 4.71 1zc3A1 GLU 44 HB2 0.04 0.08 -0.25 -0.04 2.09 1.92 1zc3A1 GLU 44 HB3 0.02 -0.09 0.08 -0.04 1.99 1.95 1zc3A1 GLU 44 HG2 0.04 -0.02 -0.07 -0.04 2.34 2.25 1zc3A1 GLU 44 HG3 0.06 0.03 -0.18 -0.04 2.34 2.21 1zc3A1 PRO 45 HA 0.30 -0.15 0.42 -0.51 4.44 4.50 1zc3A1 PRO 45 HB2 0.09 0.07 0.07 -0.04 2.28 2.47 1zc3A1 PRO 45 HB3 0.13 0.02 0.08 -0.04 2.02 2.21 1zc3A1 PRO 45 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 1zc3A1 PRO 45 HG3 0.05 -0.04 0.04 -0.04 2.03 2.05 1zc3A1 PRO 45 HD2 0.11 0.17 0.10 -0.04 3.68 4.02 1zc3A1 PRO 45 HD3 0.30 0.13 -0.17 -0.04 3.65 3.87 1zc3A1 THR 46 H 0.11 -0.05 0.19 -0.55 8.28 7.99 1zc3A1 THR 46 HA 0.07 0.20 0.66 -0.75 4.39 4.57 1zc3A1 THR 46 HB 0.05 -0.05 -0.26 -0.04 4.32 4.01 1zc3A1 THR 46 HG23 0.04 0.01 -0.34 -0.04 1.22 0.89 1zc3A1 LYS 47 H 0.05 0.13 0.08 -0.55 8.42 8.12 1zc3A1 LYS 47 HA 0.08 0.16 0.88 -0.75 4.32 4.68 1zc3A1 LYS 47 HB2 0.06 0.04 0.09 -0.04 1.87 2.01 1zc3A1 LYS 47 HB3 0.05 -0.08 0.24 -0.04 1.79 1.96 1zc3A1 LYS 47 HG2 0.11 0.04 -0.14 -0.04 1.46 1.42 1zc3A1 LYS 47 HG3 0.09 -0.02 0.07 -0.04 1.46 1.55 1zc3A1 LYS 47 HD2 0.06 -0.00 0.03 -0.04 1.69 1.73 1zc3A1 LYS 47 HD3 0.06 0.04 0.04 -0.04 1.68 1.78 1zc3A1 LYS 47 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 1zc3A1 LYS 47 HE3 0.08 -0.04 0.01 -0.04 2.99 3.00 1zc3A1 ALA 48 H 0.03 0.18 0.11 -0.55 8.40 8.17 1zc3A1 ALA 48 HA -0.08 0.23 0.70 -0.75 4.34 4.44 1zc3A1 ALA 48 HB3 0.03 0.03 -0.03 -0.04 1.41 1.39 1zc3A1 ASP 49 H -0.02 0.78 0.35 -0.55 8.40 8.96 1zc3A1 ASP 49 HA -0.10 0.18 1.00 -0.75 4.63 4.95 1zc3A1 ASP 49 HB2 0.09 -0.04 0.08 -0.04 2.71 2.79 1zc3A1 ASP 49 HB3 -0.36 0.08 0.01 -0.04 2.70 2.38 1zc3A1 SER 50 H -0.23 0.21 0.20 -0.55 8.46 8.09 1zc3A1 SER 50 HA -0.04 0.29 1.03 -0.75 4.49 5.01 1zc3A1 SER 50 HB2 -0.04 0.01 -0.02 -0.04 3.95 3.86 1zc3A1 SER 50 HB3 -0.08 -0.03 0.12 -0.04 3.93 3.89 1zc3A1 TYR 51 H 0.12 0.62 0.38 -0.55 8.29 8.86 1zc3A1 TYR 51 HA 0.01 0.17 0.94 -0.75 4.56 4.93 1zc3A1 TYR 51 HB2 -0.04 -0.04 0.08 -0.04 3.06 3.02 1zc3A1 TYR 51 HB3 -0.06 0.05 0.01 -0.04 2.98 2.93 1zc3A1 TYR 51 HD2 0.04 0.10 -0.08 -0.04 7.15 7.18 1zc3A1 TYR 51 HE2 0.11 -0.02 -0.10 -0.04 6.85 6.80 1zc3A1 ARG 52 H 0.10 0.26 0.21 -0.55 8.46 8.48 1zc3A1 ARG 52 HA 0.03 0.36 1.01 -0.75 4.34 4.99 1zc3A1 ARG 52 HB2 0.01 -0.03 -0.16 -0.04 1.90 1.69 1zc3A1 ARG 52 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 1zc3A1 ARG 52 HG2 0.00 -0.03 -0.11 -0.04 1.67 1.49 1zc3A1 ARG 52 HG3 0.00 0.11 -0.02 -0.04 1.67 1.72 1zc3A1 ARG 52 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.06 1zc3A1 ARG 52 HD3 -0.01 0.02 -0.11 -0.04 3.22 3.07 1zc3A1 LYS 53 H 0.01 0.56 0.33 -0.55 8.42 8.77 1zc3A1 LYS 53 HA -0.01 0.12 0.83 -0.75 4.32 4.50 1zc3A1 LYS 53 HB2 -0.08 0.01 -0.22 -0.04 1.87 1.54 1zc3A1 LYS 53 HB3 -0.03 -0.07 -0.03 -0.04 1.79 1.63 1zc3A1 LYS 53 HG2 -0.09 0.17 -0.19 -0.04 1.46 1.31 1zc3A1 LYS 53 HG3 -0.09 -0.01 0.12 -0.04 1.46 1.43 1zc3A1 LYS 53 HD2 -0.36 -0.00 0.02 -0.04 1.69 1.31 1zc3A1 LYS 53 HD3 -0.45 -0.10 -0.11 -0.04 1.68 0.98 1zc3A1 LYS 53 HE2 -0.47 0.14 0.07 -0.04 2.99 2.68 1zc3A1 LYS 53 HE3 -0.26 -0.06 0.01 -0.04 2.99 2.63 1zc3A1 LYS 54 H -0.02 0.15 0.19 -0.55 8.42 8.19 1zc3A1 LYS 54 HA -0.01 0.26 0.89 -0.75 4.32 4.70 1zc3A1 LYS 54 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1zc3A1 LYS 54 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.85 1zc3A1 LYS 54 HG2 0.00 0.02 -0.09 -0.04 1.46 1.36 1zc3A1 LYS 54 HG3 -0.00 0.07 -0.01 -0.04 1.46 1.47 1zc3A1 LYS 54 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 1zc3A1 LYS 54 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1zc3A1 LYS 54 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1zc3A1 LYS 54 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 1zc3A1 VAL 55 H 0.01 0.81 0.42 -0.55 8.24 8.93 1zc3A1 VAL 55 HA 0.05 0.16 0.78 -0.75 4.13 4.36 1zc3A1 VAL 55 HB 0.18 -0.03 -0.01 -0.04 2.12 2.22 1zc3A1 VAL 55 HG13 0.03 0.00 -0.32 -0.04 0.97 0.64 1zc3A1 VAL 55 HG23 -0.06 -0.00 -0.27 -0.04 0.95 0.57 1zc3A1 VAL 56 H 0.16 0.18 0.11 -0.55 8.24 8.14 1zc3A1 VAL 56 HA 0.07 0.34 0.84 -0.75 4.13 4.63 1zc3A1 VAL 56 HB 0.09 -0.04 0.10 -0.04 2.12 2.23 1zc3A1 VAL 56 HG13 0.06 -0.03 -0.35 -0.04 0.97 0.60 1zc3A1 VAL 56 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 1zc3A1 LEU 57 H 0.09 0.95 0.20 -0.55 8.37 9.07 1zc3A1 LEU 57 HA 0.27 0.10 0.86 -0.75 4.35 4.83 1zc3A1 LEU 57 HB2 0.08 -0.02 -0.12 -0.04 1.64 1.54 1zc3A1 LEU 57 HB3 0.10 0.06 0.08 -0.04 1.64 1.84 1zc3A1 LEU 57 HG 0.10 0.03 -0.26 -0.04 1.64 1.47 1zc3A1 LEU 57 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.01 1zc3A1 LEU 57 HD23 0.07 0.01 -0.15 -0.04 0.89 0.77 1zc3A1 ASP 58 H 0.13 0.18 0.05 -0.55 8.40 8.21 1zc3A1 ASP 58 HA 0.06 0.01 0.31 -0.75 4.63 4.26 1zc3A1 ASP 58 HB2 0.06 0.13 -0.08 -0.04 2.71 2.78 1zc3A1 ASP 58 HB3 0.04 0.03 0.16 -0.04 2.70 2.89 1zc3A1 GLY 59 H 0.05 0.05 -0.29 -0.55 8.43 7.70 1zc3A1 GLY 59 HA2 0.03 -0.03 0.24 -0.51 4.01 3.74 1zc3A1 GLY 59 HA3 0.03 0.16 0.48 -0.51 4.01 4.17 1zc3A1 GLU 60 H 0.06 0.54 -0.59 -0.55 8.60 8.05 1zc3A1 GLU 60 HA 0.03 0.17 0.90 -0.75 4.29 4.63 1zc3A1 GLU 60 HB2 0.05 0.05 0.05 -0.04 2.09 2.19 1zc3A1 GLU 60 HB3 0.03 0.03 -0.06 -0.04 1.99 1.95 1zc3A1 GLU 60 HG2 0.04 0.06 -0.14 -0.04 2.34 2.25 1zc3A1 GLU 60 HG3 0.04 0.00 -0.03 -0.04 2.34 2.31 1zc3A1 GLU 61 H 0.02 0.18 0.16 -0.55 8.60 8.41 1zc3A1 GLU 61 HA 0.03 0.15 0.70 -0.75 4.29 4.41 1zc3A1 GLU 61 HB2 0.01 -0.02 0.22 -0.04 2.09 2.26 1zc3A1 GLU 61 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 1zc3A1 GLU 61 HG2 0.02 -0.00 -0.05 -0.04 2.34 2.27 1zc3A1 GLU 61 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 1zc3A1 VAL 62 H 0.02 0.75 0.46 -0.55 8.24 8.91 1zc3A1 VAL 62 HA -0.04 0.16 0.90 -0.75 4.13 4.39 1zc3A1 VAL 62 HB -0.12 0.03 0.00 -0.04 2.12 1.99 1zc3A1 VAL 62 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 1zc3A1 VAL 62 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.70 1zc3A1 GLN 63 H -0.10 0.64 0.22 -0.55 8.47 8.68 1zc3A1 GLN 63 HA -0.02 0.27 1.17 -0.75 4.36 5.03 1zc3A1 GLN 63 HB2 -0.05 0.13 0.10 -0.04 2.15 2.28 1zc3A1 GLN 63 HB3 -0.03 -0.02 -0.09 -0.04 2.02 1.84 1zc3A1 GLN 63 HG2 -0.02 -0.03 -0.16 -0.04 2.40 2.15 1zc3A1 GLN 63 HG3 -0.03 -0.02 -0.25 -0.04 2.39 2.05 1zc3A1 GLN 63 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.82 1zc3A1 GLN 63 HE22 -0.01 -0.05 -0.17 -0.04 7.69 7.43 1zc3A1 ILE 64 H -0.01 0.61 0.35 -0.55 8.25 8.66 1zc3A1 ILE 64 HA 0.01 0.21 1.04 -0.75 4.18 4.68 1zc3A1 ILE 64 HB -0.03 -0.03 -0.06 -0.04 1.89 1.74 1zc3A1 ILE 64 HG12 -0.02 0.01 -0.25 -0.04 1.49 1.19 1zc3A1 ILE 64 HG13 -0.01 0.12 0.07 -0.04 1.21 1.34 1zc3A1 ILE 64 HG23 0.09 0.03 -0.03 -0.04 0.93 0.97 1zc3A1 ILE 64 HD13 -0.16 -0.02 -0.12 -0.04 0.88 0.53 1zc3A1 ASP 65 H 0.00 0.74 0.36 -0.55 8.40 8.96 1zc3A1 ASP 65 HA 0.02 0.29 1.07 -0.75 4.63 5.26 1zc3A1 ASP 65 HB2 -0.01 -0.02 -0.08 -0.04 2.71 2.57 1zc3A1 ASP 65 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 1zc3A1 ILE 66 H 0.07 0.68 0.32 -0.55 8.25 8.77 1zc3A1 ILE 66 HA 0.01 0.34 1.16 -0.75 4.18 4.94 1zc3A1 ILE 66 HB 0.08 -0.06 0.08 -0.04 1.89 1.95 1zc3A1 ILE 66 HG12 0.06 0.02 -0.15 -0.04 1.49 1.38 1zc3A1 ILE 66 HG13 -0.02 -0.03 -0.50 -0.04 1.21 0.62 1zc3A1 ILE 66 HG23 0.08 -0.03 -0.26 -0.04 0.93 0.68 1zc3A1 ILE 66 HD13 -0.37 -0.02 -0.14 -0.04 0.88 0.32 1zc3A1 LEU 67 H -0.01 0.73 0.36 -0.55 8.37 8.90 1zc3A1 LEU 67 HA 0.02 0.19 0.98 -0.75 4.35 4.78 1zc3A1 LEU 67 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 1zc3A1 LEU 67 HB3 -0.03 0.01 0.21 -0.04 1.64 1.78 1zc3A1 LEU 67 HG -0.14 -0.08 -0.29 -0.04 1.64 1.09 1zc3A1 LEU 67 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.75 1zc3A1 LEU 67 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 1zc3A1 ASP 68 H 0.05 0.82 0.33 -0.55 8.40 9.05 1zc3A1 ASP 68 HA 0.00 0.08 0.85 -0.75 4.63 4.81 1zc3A1 ASP 68 HB2 0.14 0.02 -0.10 -0.04 2.71 2.73 1zc3A1 ASP 68 HB3 0.22 0.03 0.15 -0.04 2.70 3.06 1zc3A1 THR 69 H -0.05 0.30 0.13 -0.55 8.28 8.11 1zc3A1 THR 69 HA -0.08 0.15 0.85 -0.75 4.39 4.55 1zc3A1 THR 69 HB -0.31 0.07 0.16 -0.04 4.32 4.19 1zc3A1 THR 69 HG23 -0.77 -0.03 -0.23 -0.04 1.22 0.15 1zc3A1 ALA 70 H 0.03 0.52 0.09 -0.55 8.40 8.50 1zc3A1 ALA 70 HA 0.07 -0.15 0.43 -0.75 4.34 3.94 1zc3A1 ALA 70 HB3 0.10 0.14 0.22 -0.04 1.41 1.83 1zc3A1 GLY 71 H 0.11 -0.02 0.20 -0.55 8.43 8.17 1zc3A1 GLY 71 HA2 0.11 0.32 0.47 -0.51 4.01 4.41 1zc3A1 GLY 71 HA3 0.15 -0.17 0.24 -0.51 4.01 3.72 1zc3A1 LEU 72 H 0.13 0.05 -0.29 -0.55 8.37 7.72 1zc3A1 LEU 72 HA 0.15 0.22 0.92 -0.75 4.35 4.89 1zc3A1 LEU 72 HB2 0.08 0.02 -0.06 -0.04 1.64 1.64 1zc3A1 LEU 72 HB3 0.09 0.06 -0.01 -0.04 1.64 1.75 1zc3A1 LEU 72 HG 0.13 -0.22 0.01 -0.04 1.64 1.52 1zc3A1 LEU 72 HD13 0.08 0.02 0.03 -0.04 0.93 1.01 1zc3A1 LEU 72 HD23 0.11 0.02 -0.07 -0.04 0.89 0.91 1zc3A1 GLU 73 H 0.11 0.28 0.06 -0.55 8.60 8.50 1zc3A1 GLU 73 HA 0.11 0.15 0.92 -0.75 4.29 4.72 1zc3A1 GLU 73 HB2 0.22 0.10 -0.07 -0.04 2.09 2.29 1zc3A1 GLU 73 HB3 0.11 0.03 0.04 -0.04 1.99 2.12 1zc3A1 GLU 73 HG2 0.04 0.01 -0.07 -0.04 2.34 2.27 1zc3A1 GLU 73 HG3 0.07 0.05 -0.20 -0.04 2.34 2.22 1zc3A1 ASP 74 H 0.06 0.16 0.10 -0.55 8.40 8.17 1zc3A1 ASP 74 HA -0.09 0.09 0.35 -0.75 4.63 4.23 1zc3A1 ASP 74 HB2 -0.09 -0.04 0.12 -0.04 2.71 2.66 1zc3A1 ASP 74 HB3 -0.36 0.04 0.03 -0.04 2.70 2.36 1zc3A1 TYR 75 H 0.17 0.07 -0.09 -0.55 8.29 7.89 1zc3A1 TYR 75 HA -0.02 0.23 0.92 -0.75 4.56 4.93 1zc3A1 TYR 75 HB2 -0.05 -0.03 0.12 -0.04 3.06 3.06 1zc3A1 TYR 75 HB3 -0.05 -0.06 0.04 -0.04 2.98 2.88 1zc3A1 TYR 75 HD2 -0.02 -0.03 0.03 -0.04 7.15 7.09 1zc3A1 TYR 75 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.83 1zc3A1 ALA 76 H 0.02 0.25 0.19 -0.55 8.40 8.32 1zc3A1 ALA 76 HA -0.04 0.12 0.40 -0.75 4.34 4.06 1zc3A1 ALA 76 HB3 -0.02 0.04 0.10 -0.04 1.41 1.50 1zc3A1 ALA 77 H 0.04 0.08 -0.12 -0.55 8.40 7.85 1zc3A1 ALA 77 HA -0.04 0.15 0.37 -0.75 4.34 4.07 1zc3A1 ALA 77 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1zc3A1 ILE 78 H -0.02 0.07 -0.38 -0.55 8.25 7.37 1zc3A1 ILE 78 HA -0.22 0.12 0.43 -0.75 4.18 3.76 1zc3A1 ILE 78 HB -0.06 0.07 0.11 -0.04 1.89 1.96 1zc3A1 ILE 78 HG12 -0.16 0.07 -0.01 -0.04 1.49 1.35 1zc3A1 ILE 78 HG13 -0.09 -0.10 0.01 -0.04 1.21 0.99 1zc3A1 ILE 78 HG23 -0.42 0.01 -0.12 -0.04 0.93 0.36 1zc3A1 ILE 78 HD13 -0.08 -0.01 0.01 -0.04 0.88 0.77 1zc3A1 ARG 79 H -0.12 0.40 -0.08 -0.55 8.46 8.10 1zc3A1 ARG 79 HA -0.10 0.02 0.36 -0.75 4.34 3.86 1zc3A1 ARG 79 HB2 -0.07 -0.02 0.08 -0.04 1.90 1.85 1zc3A1 ARG 79 HB3 -0.19 0.11 0.14 -0.04 1.80 1.83 1zc3A1 ARG 79 HG2 -1.16 -0.00 -0.15 -0.04 1.67 0.32 1zc3A1 ARG 79 HG3 -0.19 -0.01 -0.01 -0.04 1.67 1.42 1zc3A1 ARG 79 HD2 -0.20 0.00 -0.06 -0.04 3.22 2.93 1zc3A1 ARG 79 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1zc3A1 ASP 80 H -0.16 0.55 -0.20 -0.55 8.40 8.04 1zc3A1 ASP 80 HA -0.13 0.03 0.37 -0.75 4.63 4.14 1zc3A1 ASP 80 HB2 -0.06 0.08 0.10 -0.04 2.71 2.79 1zc3A1 ASP 80 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 1zc3A1 ASN 81 H -0.13 0.32 -0.34 -0.55 8.53 7.83 1zc3A1 ASN 81 HA 0.02 0.07 0.46 -0.75 4.76 4.55 1zc3A1 ASN 81 HB2 -0.18 0.08 0.20 -0.04 2.88 2.94 1zc3A1 ASN 81 HB3 -0.05 -0.04 0.01 -0.04 2.79 2.66 1zc3A1 ASN 81 HD21 -0.06 -0.07 -0.04 -0.04 7.03 6.83 1zc3A1 ASN 81 HD22 -0.10 -0.09 -0.03 -0.04 7.74 7.47 1zc3A1 TYR 82 H -0.08 0.39 -0.19 -0.55 8.29 7.85 1zc3A1 TYR 82 HA 0.10 0.01 0.36 -0.75 4.56 4.28 1zc3A1 TYR 82 HB2 0.12 0.18 0.19 -0.04 3.06 3.51 1zc3A1 TYR 82 HB3 0.24 -0.04 -0.08 -0.04 2.98 3.06 1zc3A1 TYR 82 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 1zc3A1 TYR 82 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.74 1zc3A1 PHE 83 H 0.43 0.49 -0.03 -0.55 8.34 8.68 1zc3A1 PHE 83 HA 0.39 -0.02 0.32 -0.75 4.62 4.55 1zc3A1 PHE 83 HB2 0.15 0.05 0.10 -0.04 3.15 3.42 1zc3A1 PHE 83 HB3 0.19 0.04 -0.07 -0.04 3.06 3.17 1zc3A1 PHE 83 HD2 0.15 -0.02 -0.18 -0.04 7.28 7.20 1zc3A1 PHE 83 HE2 0.14 -0.02 -0.06 -0.04 7.38 7.40 1zc3A1 PHE 83 HZ 0.19 -0.09 -0.03 -0.04 7.32 7.35 1zc3A1 ARG 84 H 0.25 0.59 -0.22 -0.55 8.46 8.53 1zc3A1 ARG 84 HA 0.20 0.08 0.31 -0.75 4.34 4.18 1zc3A1 ARG 84 HB2 0.11 0.03 0.10 -0.04 1.90 2.10 1zc3A1 ARG 84 HB3 0.10 -0.00 0.06 -0.04 1.80 1.91 1zc3A1 ARG 84 HG2 0.07 -0.02 -0.08 -0.04 1.67 1.60 1zc3A1 ARG 84 HG3 0.09 0.08 0.06 -0.04 1.67 1.86 1zc3A1 ARG 84 HD2 0.04 -0.07 -0.03 -0.04 3.22 3.11 1zc3A1 ARG 84 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.19 1zc3A1 SER 85 H 0.17 0.35 -0.44 -0.55 8.46 7.99 1zc3A1 SER 85 HA 0.07 0.03 0.46 -0.75 4.49 4.30 1zc3A1 SER 85 HB2 0.06 -0.13 0.09 -0.04 3.95 3.94 1zc3A1 SER 85 HB3 0.10 0.03 0.11 -0.04 3.93 4.12 1zc3A1 GLY 86 H 0.11 0.45 -0.47 -0.55 8.43 7.97 1zc3A1 GLY 86 HA2 -0.10 0.01 0.62 -0.51 4.01 4.02 1zc3A1 GLY 86 HA3 -0.30 -0.05 0.20 -0.51 4.01 3.36 1zc3A1 GLU 87 H -0.18 0.39 0.34 -0.55 8.60 8.61 1zc3A1 GLU 87 HA 0.03 0.23 0.93 -0.75 4.29 4.73 1zc3A1 GLU 87 HB2 -0.02 -0.07 0.25 -0.04 2.09 2.20 1zc3A1 GLU 87 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 1zc3A1 GLU 87 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 1zc3A1 GLU 87 HG3 0.00 0.06 -0.16 -0.04 2.34 2.20 1zc3A1 GLY 88 H -0.35 0.31 0.40 -0.55 8.43 8.24 1zc3A1 GLY 88 HA2 0.08 0.39 0.83 -0.51 4.01 4.80 1zc3A1 GLY 88 HA3 -0.10 -0.09 0.26 -0.51 4.01 3.57 1zc3A1 PHE 89 H 0.15 0.57 0.22 -0.55 8.34 8.73 1zc3A1 PHE 89 HA -0.19 0.16 1.21 -0.75 4.62 5.05 1zc3A1 PHE 89 HB2 -0.22 0.01 0.05 -0.04 3.15 2.96 1zc3A1 PHE 89 HB3 -0.34 -0.04 -0.09 -0.04 3.06 2.54 1zc3A1 PHE 89 HD2 -0.22 0.08 -0.15 -0.04 7.28 6.95 1zc3A1 PHE 89 HE2 -0.17 0.02 -0.19 -0.04 7.38 7.00 1zc3A1 PHE 89 HZ 0.00 0.30 -0.10 -0.04 7.32 7.48 1zc3A1 LEU 90 H -0.20 0.58 0.27 -0.55 8.37 8.48 1zc3A1 LEU 90 HA -0.29 0.16 0.87 -0.75 4.35 4.34 1zc3A1 LEU 90 HB2 -0.26 -0.04 0.19 -0.04 1.64 1.49 1zc3A1 LEU 90 HB3 -0.29 -0.05 -0.03 -0.04 1.64 1.22 1zc3A1 LEU 90 HG -0.36 0.02 -0.19 -0.04 1.64 1.07 1zc3A1 LEU 90 HD13 -0.96 -0.02 -0.17 -0.04 0.93 -0.27 1zc3A1 LEU 90 HD23 -0.32 0.05 -0.14 -0.04 0.89 0.44 1zc3A1 CYS 91 H -0.47 0.72 0.24 -0.55 8.50 8.44 1zc3A1 CYS 91 HA -0.22 0.10 0.73 -0.75 4.58 4.45 1zc3A1 CYS 91 HB2 -0.94 0.05 0.00 -0.04 2.97 2.05 1zc3A1 CYS 91 HB3 -0.14 -0.04 0.23 -0.04 2.97 2.98 1zc3A1 VAL 92 H -0.10 0.94 0.44 -0.55 8.24 8.97 1zc3A1 VAL 92 HA 0.01 0.24 1.02 -0.75 4.13 4.65 1zc3A1 VAL 92 HB -0.05 -0.04 0.02 -0.04 2.12 2.01 1zc3A1 VAL 92 HG13 -0.06 -0.05 -0.26 -0.04 0.97 0.56 1zc3A1 VAL 92 HG23 -0.13 0.04 -0.14 -0.04 0.95 0.68 1zc3A1 PHE 93 H -0.09 0.75 0.47 -0.55 8.34 8.92 1zc3A1 PHE 93 HA 0.14 0.03 0.66 -0.75 4.62 4.69 1zc3A1 PHE 93 HB2 0.23 -0.13 -0.33 -0.04 3.15 2.89 1zc3A1 PHE 93 HB3 0.23 0.11 -0.24 -0.04 3.06 3.12 1zc3A1 PHE 93 HD2 0.23 0.13 -0.30 -0.04 7.28 7.30 1zc3A1 PHE 93 HE2 0.15 -0.00 -0.25 -0.04 7.38 7.24 1zc3A1 PHE 93 HZ -0.03 -0.01 -0.15 -0.04 7.32 7.09 1zc3A1 SER 94 H 0.31 0.13 0.16 -0.55 8.46 8.51 1zc3A1 SER 94 HA -0.04 0.25 0.95 -0.75 4.49 4.89 1zc3A1 SER 94 HB2 0.07 0.10 0.08 -0.04 3.95 4.17 1zc3A1 SER 94 HB3 0.14 -0.03 0.16 -0.04 3.93 4.16 1zc3A1 ILE 95 H -0.03 0.64 0.19 -0.55 8.25 8.50 1zc3A1 ILE 95 HA 0.30 0.08 0.38 -0.75 4.18 4.19 1zc3A1 ILE 95 HB 0.07 0.04 0.10 -0.04 1.89 2.05 1zc3A1 ILE 95 HG12 -0.01 0.18 -0.13 -0.04 1.49 1.48 1zc3A1 ILE 95 HG13 0.03 0.01 -0.28 -0.04 1.21 0.93 1zc3A1 ILE 95 HG23 0.01 0.02 -0.09 -0.04 0.93 0.82 1zc3A1 ILE 95 HD13 0.00 0.00 -0.18 -0.04 0.88 0.66 1zc3A1 THR 96 H 0.08 0.05 -0.38 -0.55 8.28 7.49 1zc3A1 THR 96 HA 0.06 0.27 0.66 -0.75 4.39 4.63 1zc3A1 THR 96 HB 0.05 0.13 0.12 -0.04 4.32 4.59 1zc3A1 THR 96 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1zc3A1 GLU 97 H 0.16 0.43 -0.38 -0.55 8.60 8.26 1zc3A1 GLU 97 HA 0.09 0.23 0.96 -0.75 4.29 4.82 1zc3A1 GLU 97 HB2 0.11 0.04 -0.14 -0.04 2.09 2.06 1zc3A1 GLU 97 HB3 0.15 -0.14 0.18 -0.04 1.99 2.14 1zc3A1 GLU 97 HG2 0.08 0.16 0.08 -0.04 2.34 2.62 1zc3A1 GLU 97 HG3 0.10 0.06 0.01 -0.04 2.34 2.46 1zc3A1 MET 98 H 0.08 0.30 0.06 -0.55 8.47 8.36 1zc3A1 MET 98 HA 0.11 0.08 0.36 -0.75 4.52 4.32 1zc3A1 MET 98 HB2 0.04 0.15 0.05 -0.04 2.15 2.35 1zc3A1 MET 98 HB3 0.06 0.01 0.10 -0.04 2.03 2.16 1zc3A1 MET 98 HG2 0.04 0.08 0.01 -0.04 2.63 2.72 1zc3A1 MET 98 HG3 0.08 -0.03 -0.14 -0.04 2.56 2.42 1zc3A1 MET 98 HE3 -0.07 0.03 0.08 -0.04 2.10 2.10 1zc3A1 GLU 99 H 0.09 0.13 -0.18 -0.55 8.60 8.09 1zc3A1 GLU 99 HA 0.06 0.13 0.48 -0.75 4.29 4.21 1zc3A1 GLU 99 HB2 0.08 -0.00 0.05 -0.04 2.09 2.18 1zc3A1 GLU 99 HB3 0.06 0.05 0.05 -0.04 1.99 2.11 1zc3A1 GLU 99 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 1zc3A1 GLU 99 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 1zc3A1 SER 100 H 0.16 0.24 -0.21 -0.55 8.46 8.10 1zc3A1 SER 100 HA 0.19 0.05 0.51 -0.75 4.49 4.50 1zc3A1 SER 100 HB2 0.28 -0.02 0.19 -0.04 3.95 4.36 1zc3A1 SER 100 HB3 0.20 0.02 0.15 -0.04 3.93 4.26 1zc3A1 PHE 101 H 0.23 0.27 -0.25 -0.55 8.34 8.04 1zc3A1 PHE 101 HA -0.39 0.05 0.38 -0.75 4.62 3.91 1zc3A1 PHE 101 HB2 -0.42 -0.02 0.03 -0.04 3.15 2.71 1zc3A1 PHE 101 HB3 -0.17 0.20 0.15 -0.04 3.06 3.19 1zc3A1 PHE 101 HD2 -1.19 0.01 -0.08 -0.04 7.28 5.98 1zc3A1 PHE 101 HE2 -0.39 0.02 -0.08 -0.04 7.38 6.89 1zc3A1 PHE 101 HZ -0.38 0.08 -0.19 -0.04 7.32 6.79 1zc3A1 ALA 102 H 0.04 0.36 -0.14 -0.55 8.40 8.12 1zc3A1 ALA 102 HA -0.23 0.06 0.44 -0.75 4.34 3.86 1zc3A1 ALA 102 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1zc3A1 ALA 103 H 0.02 0.40 -0.27 -0.55 8.40 8.00 1zc3A1 ALA 103 HA -0.12 0.02 0.39 -0.75 4.34 3.88 1zc3A1 ALA 103 HB3 -0.01 0.03 0.16 -0.04 1.41 1.55 1zc3A1 THR 104 H 0.02 0.37 -0.55 -0.55 8.28 7.58 1zc3A1 THR 104 HA 0.52 -0.02 0.29 -0.75 4.39 4.44 1zc3A1 THR 104 HB 0.54 -0.01 -0.04 -0.04 4.32 4.77 1zc3A1 THR 104 HG23 0.30 0.03 -0.05 -0.04 1.22 1.45 1zc3A1 ALA 105 H 0.07 0.36 -0.22 -0.55 8.40 8.06 1zc3A1 ALA 105 HA 0.25 0.08 0.36 -0.75 4.34 4.28 1zc3A1 ALA 105 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1zc3A1 ASP 106 H -0.08 0.22 -0.14 -0.55 8.40 7.86 1zc3A1 ASP 106 HA -0.06 0.06 0.41 -0.75 4.63 4.28 1zc3A1 ASP 106 HB2 -0.12 0.00 0.11 -0.04 2.71 2.66 1zc3A1 ASP 106 HB3 -0.28 0.07 0.10 -0.04 2.70 2.55 1zc3A1 PHE 107 H -0.11 0.38 -0.12 -0.55 8.34 7.94 1zc3A1 PHE 107 HA 0.15 -0.00 0.36 -0.75 4.62 4.37 1zc3A1 PHE 107 HB2 0.09 0.12 0.11 -0.04 3.15 3.43 1zc3A1 PHE 107 HB3 0.06 -0.01 -0.06 -0.04 3.06 3.02 1zc3A1 PHE 107 HD2 0.19 0.01 -0.11 -0.04 7.28 7.33 1zc3A1 PHE 107 HE2 0.14 -0.05 0.00 -0.04 7.38 7.43 1zc3A1 PHE 107 HZ 0.11 0.04 -0.20 -0.04 7.32 7.23 1zc3A1 ARG 108 H 0.02 0.60 -0.23 -0.55 8.46 8.29 1zc3A1 ARG 108 HA -0.14 0.02 0.37 -0.75 4.34 3.84 1zc3A1 ARG 108 HB2 -0.70 -0.01 0.07 -0.04 1.90 1.22 1zc3A1 ARG 108 HB3 -0.70 0.12 0.13 -0.04 1.80 1.31 1zc3A1 ARG 108 HG2 -0.77 -0.02 -0.15 -0.04 1.67 0.70 1zc3A1 ARG 108 HG3 -1.07 0.00 0.01 -0.04 1.67 0.57 1zc3A1 ARG 108 HD2 -2.32 -0.05 -0.05 -0.04 3.22 0.76 1zc3A1 ARG 108 HD3 -2.78 -0.04 -0.03 -0.04 3.22 0.33 1zc3A1 GLU 109 H -0.14 0.48 -0.05 -0.55 8.60 8.34 1zc3A1 GLU 109 HA -0.16 0.03 0.41 -0.75 4.29 3.81 1zc3A1 GLU 109 HB2 -0.09 0.00 0.11 -0.04 2.09 2.08 1zc3A1 GLU 109 HB3 -0.06 0.05 0.22 -0.04 1.99 2.16 1zc3A1 GLU 109 HG2 -0.04 -0.01 -0.31 -0.04 2.34 1.94 1zc3A1 GLU 109 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.24 1zc3A1 GLN 110 H 0.03 0.73 -0.04 -0.55 8.47 8.65 1zc3A1 GLN 110 HA 0.05 -0.03 0.38 -0.75 4.36 4.00 1zc3A1 GLN 110 HB2 0.38 0.12 0.10 -0.04 2.15 2.71 1zc3A1 GLN 110 HB3 0.17 -0.07 0.03 -0.04 2.02 2.10 1zc3A1 GLN 110 HG2 0.05 0.37 0.07 -0.04 2.40 2.85 1zc3A1 GLN 110 HG3 0.11 -0.09 -0.05 -0.04 2.39 2.32 1zc3A1 GLN 110 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1zc3A1 GLN 110 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.58 1zc3A1 ILE 111 H -0.00 0.48 -0.29 -0.55 8.25 7.89 1zc3A1 ILE 111 HA -0.04 -0.00 0.40 -0.75 4.18 3.78 1zc3A1 ILE 111 HB -0.30 0.10 0.13 -0.04 1.89 1.78 1zc3A1 ILE 111 HG12 -1.09 -0.06 -0.05 -0.04 1.49 0.25 1zc3A1 ILE 111 HG13 -0.25 0.25 0.04 -0.04 1.21 1.21 1zc3A1 ILE 111 HG23 -0.99 0.01 -0.21 -0.04 0.93 -0.31 1zc3A1 ILE 111 HD13 -0.48 -0.04 -0.15 -0.04 0.88 0.17 1zc3A1 LEU 112 H -0.17 0.67 0.01 -0.55 8.37 8.34 1zc3A1 LEU 112 HA -0.13 0.09 0.39 -0.75 4.35 3.95 1zc3A1 LEU 112 HB2 -0.15 0.05 0.14 -0.04 1.64 1.65 1zc3A1 LEU 112 HB3 -0.12 -0.10 -0.04 -0.04 1.64 1.34 1zc3A1 LEU 112 HG -0.32 0.13 0.07 -0.04 1.64 1.49 1zc3A1 LEU 112 HD13 -0.29 -0.03 -0.03 -0.04 0.93 0.53 1zc3A1 LEU 112 HD23 -0.20 -0.01 0.01 -0.04 0.89 0.65 1zc3A1 ARG 113 H -0.04 0.53 -0.22 -0.55 8.46 8.17 1zc3A1 ARG 113 HA -0.02 0.01 0.41 -0.75 4.34 3.98 1zc3A1 ARG 113 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.88 1zc3A1 ARG 113 HB3 0.01 0.09 0.16 -0.04 1.80 2.01 1zc3A1 ARG 113 HG2 0.01 0.05 -0.28 -0.04 1.67 1.40 1zc3A1 ARG 113 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.57 1zc3A1 ARG 113 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1zc3A1 ARG 113 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1zc3A1 VAL 114 H 0.04 0.51 -0.00 -0.55 8.24 8.24 1zc3A1 VAL 114 HA 0.04 -0.04 0.36 -0.75 4.13 3.75 1zc3A1 VAL 114 HB 0.16 0.08 0.10 -0.04 2.12 2.42 1zc3A1 VAL 114 HG13 0.14 -0.00 -0.09 -0.04 0.97 0.97 1zc3A1 VAL 114 HG23 0.09 0.01 0.10 -0.04 0.95 1.11 1zc3A1 LYS 115 H 0.01 0.50 -0.25 -0.55 8.42 8.13 1zc3A1 LYS 115 HA 0.07 0.12 0.57 -0.75 4.32 4.32 1zc3A1 LYS 115 HB2 -0.02 0.00 0.04 -0.04 1.87 1.86 1zc3A1 LYS 115 HB3 0.06 -0.04 0.03 -0.04 1.79 1.81 1zc3A1 LYS 115 HG2 0.09 -0.13 -0.09 -0.04 1.46 1.29 1zc3A1 LYS 115 HG3 -0.09 -0.07 -0.07 -0.04 1.46 1.19 1zc3A1 LYS 115 HD2 0.57 0.02 -0.12 -0.04 1.69 2.12 1zc3A1 LYS 115 HD3 0.26 -0.04 -0.04 -0.04 1.68 1.83 1zc3A1 LYS 115 HE2 0.12 -0.05 0.05 -0.04 2.99 3.07 1zc3A1 LYS 115 HE3 0.19 -0.11 -0.10 -0.04 2.99 2.94 1zc3A1 GLU 116 H -0.01 0.35 -0.31 -0.55 8.60 8.09 1zc3A1 GLU 116 HA -0.01 -0.02 0.36 -0.75 4.29 3.86 1zc3A1 GLU 116 HB2 0.01 0.17 -0.01 -0.04 2.09 2.22 1zc3A1 GLU 116 HB3 0.00 -0.15 0.20 -0.04 1.99 2.00 1zc3A1 GLU 116 HG2 0.00 -0.03 0.07 -0.04 2.34 2.33 1zc3A1 GLU 116 HG3 0.01 0.18 -0.30 -0.04 2.34 2.20 1zc3A1 ASP 117 H -0.03 0.26 -0.14 -0.55 8.40 7.95 1zc3A1 ASP 117 HA -0.01 0.01 0.65 -0.75 4.63 4.52 1zc3A1 ASP 117 HB2 0.01 0.21 -0.15 -0.04 2.71 2.75 1zc3A1 ASP 117 HB3 0.01 0.04 -0.13 -0.04 2.70 2.58 1zc3A1 GLU 118 H -0.03 0.17 0.11 -0.55 8.60 8.29 1zc3A1 GLU 118 HA -0.09 0.09 0.45 -0.75 4.29 3.98 1zc3A1 GLU 118 HB2 -0.03 -0.00 0.05 -0.04 2.09 2.06 1zc3A1 GLU 118 HB3 -0.05 0.05 0.07 -0.04 1.99 2.01 1zc3A1 GLU 118 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.33 1zc3A1 GLU 118 HG3 -0.03 0.01 0.03 -0.04 2.34 2.30 1zc3A1 ASN 119 H -0.02 0.03 -0.20 -0.55 8.53 7.80 1zc3A1 ASN 119 HA -0.01 0.26 0.73 -0.75 4.76 4.98 1zc3A1 ASN 119 HB2 0.01 -0.02 0.05 -0.04 2.88 2.87 1zc3A1 ASN 119 HB3 0.01 0.02 0.17 -0.04 2.79 2.95 1zc3A1 ASN 119 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1zc3A1 ASN 119 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1zc3A1 VAL 120 H -0.03 0.24 -0.61 -0.55 8.24 7.29 1zc3A1 VAL 120 HA 0.07 0.07 0.36 -0.75 4.13 3.88 1zc3A1 VAL 120 HB 0.02 0.05 0.04 -0.04 2.12 2.18 1zc3A1 VAL 120 HG13 -0.08 -0.03 -0.11 -0.04 0.97 0.72 1zc3A1 VAL 120 HG23 0.21 0.04 -0.14 -0.04 0.95 1.02 1zc3A1 PRO 121 HA 0.09 -0.00 0.49 -0.51 4.44 4.51 1zc3A1 PRO 121 HB2 0.06 -0.07 0.25 -0.04 2.28 2.48 1zc3A1 PRO 121 HB3 0.02 -0.09 -0.00 -0.04 2.02 1.91 1zc3A1 PRO 121 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1zc3A1 PRO 121 HG3 0.03 0.09 0.00 -0.04 2.03 2.11 1zc3A1 PRO 121 HD2 0.11 0.33 0.35 -0.04 3.68 4.43 1zc3A1 PRO 121 HD3 0.06 0.14 0.28 -0.04 3.65 4.09 1zc3A1 PHE 122 H 0.19 0.23 0.28 -0.55 8.34 8.49 1zc3A1 PHE 122 HA 0.08 0.16 0.88 -0.75 4.62 4.98 1zc3A1 PHE 122 HB2 -0.00 0.15 -0.39 -0.04 3.15 2.86 1zc3A1 PHE 122 HB3 0.02 0.08 0.02 -0.04 3.06 3.13 1zc3A1 PHE 122 HD2 -0.04 0.00 -0.33 -0.04 7.28 6.87 1zc3A1 PHE 122 HE2 0.05 -0.07 -0.17 -0.04 7.38 7.16 1zc3A1 PHE 122 HZ -0.04 -0.07 -0.08 -0.04 7.32 7.09 1zc3A1 LEU 123 H -0.33 0.50 0.37 -0.55 8.37 8.37 1zc3A1 LEU 123 HA 0.18 0.20 0.96 -0.75 4.35 4.93 1zc3A1 LEU 123 HB2 -0.06 0.00 -0.10 -0.04 1.64 1.45 1zc3A1 LEU 123 HB3 -0.12 -0.11 0.01 -0.04 1.64 1.37 1zc3A1 LEU 123 HG 0.01 0.07 -0.13 -0.04 1.64 1.54 1zc3A1 LEU 123 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1zc3A1 LEU 123 HD23 -0.09 -0.03 -0.09 -0.04 0.89 0.64 1zc3A1 LEU 124 H 0.29 0.60 0.26 -0.55 8.37 8.98 1zc3A1 LEU 124 HA 0.26 0.18 0.87 -0.75 4.35 4.90 1zc3A1 LEU 124 HB2 0.63 0.05 0.02 -0.04 1.64 2.30 1zc3A1 LEU 124 HB3 0.47 0.02 0.15 -0.04 1.64 2.24 1zc3A1 LEU 124 HG 0.73 -0.09 -0.28 -0.04 1.64 1.96 1zc3A1 LEU 124 HD13 0.59 0.05 -0.01 -0.04 0.93 1.52 1zc3A1 LEU 124 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 1zc3A1 VAL 125 H 0.15 0.87 0.33 -0.55 8.24 9.04 1zc3A1 VAL 125 HA -0.05 0.29 1.14 -0.75 4.13 4.75 1zc3A1 VAL 125 HB -0.11 -0.04 -0.07 -0.04 2.12 1.86 1zc3A1 VAL 125 HG13 -0.18 -0.02 -0.30 -0.04 0.97 0.43 1zc3A1 VAL 125 HG23 -0.16 0.03 -0.31 -0.04 0.95 0.46 1zc3A1 GLY 126 H -0.25 0.61 0.26 -0.55 8.43 8.50 1zc3A1 GLY 126 HA2 -1.34 0.22 0.88 -0.51 4.01 3.26 1zc3A1 GLY 126 HA3 -0.34 -0.03 0.33 -0.51 4.01 3.46 1zc3A1 ASN 127 H -0.34 0.78 0.37 -0.55 8.53 8.79 1zc3A1 ASN 127 HA -0.14 0.11 0.80 -0.75 4.76 4.77 1zc3A1 ASN 127 HB2 -0.11 0.03 -0.03 -0.04 2.88 2.72 1zc3A1 ASN 127 HB3 -0.08 0.22 0.08 -0.04 2.79 2.96 1zc3A1 ASN 127 HD21 0.02 -0.17 0.08 -0.04 7.03 6.92 1zc3A1 ASN 127 HD22 -0.01 0.49 0.22 -0.04 7.74 8.40 1zc3A1 LYS 128 H -0.06 0.01 0.26 -0.55 8.42 8.08 1zc3A1 LYS 128 HA -0.04 -0.09 0.45 -0.75 4.32 3.88 1zc3A1 LYS 128 HB2 -0.00 0.11 0.36 -0.04 1.87 2.30 1zc3A1 LYS 128 HB3 0.01 0.00 0.24 -0.04 1.79 2.00 1zc3A1 LYS 128 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 1zc3A1 LYS 128 HG3 -0.00 0.07 -0.31 -0.04 1.46 1.18 1zc3A1 LYS 128 HD2 0.05 -0.07 -0.00 -0.04 1.69 1.62 1zc3A1 LYS 128 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1zc3A1 LYS 128 HE2 0.05 -0.07 -0.09 -0.04 2.99 2.85 1zc3A1 LYS 128 HE3 0.04 0.06 -0.09 -0.04 2.99 2.96 1zc3A1 SER 129 H -0.07 0.61 0.20 -0.55 8.46 8.66 1zc3A1 SER 129 HA -0.03 0.13 0.27 -0.75 4.49 4.11 1zc3A1 SER 129 HB2 -0.05 0.04 -0.02 -0.04 3.95 3.87 1zc3A1 SER 129 HB3 -0.08 0.09 -0.05 -0.04 3.93 3.85 1zc3A1 ASP 130 H -0.06 -0.05 -0.31 -0.55 8.40 7.43 1zc3A1 ASP 130 HA -0.04 0.16 0.49 -0.75 4.63 4.49 1zc3A1 ASP 130 HB2 -0.06 0.11 0.07 -0.04 2.71 2.79 1zc3A1 ASP 130 HB3 -0.08 -0.06 0.07 -0.04 2.70 2.59 1zc3A1 LEU 131 H -0.02 0.38 -0.45 -0.55 8.37 7.73 1zc3A1 LEU 131 HA -0.00 0.18 0.69 -0.75 4.35 4.46 1zc3A1 LEU 131 HB2 0.01 0.16 0.14 -0.04 1.64 1.90 1zc3A1 LEU 131 HB3 0.02 -0.01 0.16 -0.04 1.64 1.77 1zc3A1 LEU 131 HG -0.00 -0.15 -0.05 -0.04 1.64 1.40 1zc3A1 LEU 131 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 1zc3A1 LEU 131 HD23 0.02 0.04 -0.07 -0.04 0.89 0.83 1zc3A1 GLU 132 H -0.01 0.31 -0.64 -0.55 8.60 7.72 1zc3A1 GLU 132 HA 0.00 0.03 0.28 -0.75 4.29 3.85 1zc3A1 GLU 132 HB2 -0.01 0.14 0.09 -0.04 2.09 2.27 1zc3A1 GLU 132 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1zc3A1 GLU 132 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1zc3A1 GLU 132 HG3 -0.00 0.01 -0.10 -0.04 2.34 2.21 1zc3A1 ASP 133 H 0.00 0.10 -0.28 -0.55 8.40 7.68 1zc3A1 ASP 133 HA 0.00 0.09 0.39 -0.75 4.63 4.36 1zc3A1 ASP 133 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1zc3A1 ASP 133 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1zc3A1 LYS 134 H 0.01 0.49 -0.43 -0.55 8.42 7.93 1zc3A1 LYS 134 HA 0.02 0.21 0.81 -0.75 4.32 4.61 1zc3A1 LYS 134 HB2 0.03 0.02 0.07 -0.04 1.87 1.94 1zc3A1 LYS 134 HB3 0.03 -0.01 0.17 -0.04 1.79 1.93 1zc3A1 LYS 134 HG2 0.02 0.06 -0.10 -0.04 1.46 1.40 1zc3A1 LYS 134 HG3 0.02 -0.11 -0.14 -0.04 1.46 1.19 1zc3A1 LYS 134 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1zc3A1 LYS 134 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1zc3A1 LYS 134 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 1zc3A1 LYS 134 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1zc3A1 ARG 135 H 0.01 0.44 -0.26 -0.55 8.46 8.10 1zc3A1 ARG 135 HA 0.03 -0.07 0.21 -0.75 4.34 3.76 1zc3A1 ARG 135 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 1zc3A1 ARG 135 HB3 0.01 0.07 0.08 -0.04 1.80 1.92 1zc3A1 ARG 135 HG2 0.00 -0.07 -0.55 -0.04 1.67 1.01 1zc3A1 ARG 135 HG3 0.02 0.02 0.02 -0.04 1.67 1.70 1zc3A1 ARG 135 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.10 1zc3A1 ARG 135 HD3 -0.00 -0.11 -0.07 -0.04 3.22 2.99 1zc3A1 GLN 136 H 0.04 0.80 0.52 -0.55 8.47 9.29 1zc3A1 GLN 136 HA 0.01 0.20 0.86 -0.75 4.36 4.67 1zc3A1 GLN 136 HB2 0.05 -0.03 -0.24 -0.04 2.15 1.89 1zc3A1 GLN 136 HB3 0.04 -0.20 -0.08 -0.04 2.02 1.73 1zc3A1 GLN 136 HG2 0.02 -0.00 0.08 -0.04 2.40 2.46 1zc3A1 GLN 136 HG3 0.03 0.19 -0.05 -0.04 2.39 2.53 1zc3A1 GLN 136 HE21 0.04 -0.09 0.09 -0.04 6.97 6.98 1zc3A1 GLN 136 HE22 0.03 0.08 0.06 -0.04 7.69 7.83 1zc3A1 VAL 137 H 0.02 0.37 0.25 -0.55 8.24 8.33 1zc3A1 VAL 137 HA -0.17 0.15 0.93 -0.75 4.13 4.29 1zc3A1 VAL 137 HB 0.09 -0.05 0.11 -0.04 2.12 2.23 1zc3A1 VAL 137 HG13 -0.87 0.04 -0.10 -0.04 0.97 0.00 1zc3A1 VAL 137 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.71 1zc3A1 SER 138 H -0.15 0.14 0.10 -0.55 8.46 8.00 1zc3A1 SER 138 HA -0.04 0.19 0.49 -0.75 4.49 4.38 1zc3A1 SER 138 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 1zc3A1 SER 138 HB3 -0.06 0.15 0.08 -0.04 3.93 4.05 1zc3A1 VAL 139 H -0.00 0.21 0.16 -0.55 8.24 8.06 1zc3A1 VAL 139 HA 0.10 0.11 0.39 -0.75 4.13 3.97 1zc3A1 VAL 139 HB 0.03 -0.01 0.12 -0.04 2.12 2.22 1zc3A1 VAL 139 HG13 0.13 0.02 -0.08 -0.04 0.97 0.99 1zc3A1 VAL 139 HG23 0.06 0.02 0.06 -0.04 0.95 1.06 1zc3A1 GLU 140 H -0.04 0.09 -0.10 -0.55 8.60 8.00 1zc3A1 GLU 140 HA -0.04 0.12 0.37 -0.75 4.29 3.99 1zc3A1 GLU 140 HB2 -0.03 0.05 0.07 -0.04 2.09 2.15 1zc3A1 GLU 140 HB3 -0.05 -0.06 0.06 -0.04 1.99 1.90 1zc3A1 GLU 140 HG2 -0.05 0.02 -0.32 -0.04 2.34 1.95 1zc3A1 GLU 140 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.28 1zc3A1 GLU 141 H -0.13 0.03 -0.27 -0.55 8.60 7.68 1zc3A1 GLU 141 HA -0.12 0.09 0.32 -0.75 4.29 3.82 1zc3A1 GLU 141 HB2 -0.44 0.07 0.07 -0.04 2.09 1.76 1zc3A1 GLU 141 HB3 -0.28 0.06 -0.02 -0.04 1.99 1.71 1zc3A1 GLU 141 HG2 -0.11 0.07 0.05 -0.04 2.34 2.30 1zc3A1 GLU 141 HG3 -0.15 -0.14 0.09 -0.04 2.34 2.10 1zc3A1 ALA 142 H -0.37 0.38 -0.23 -0.55 8.40 7.64 1zc3A1 ALA 142 HA -0.25 0.04 0.34 -0.75 4.34 3.72 1zc3A1 ALA 142 HB3 -0.85 0.02 -0.01 -0.04 1.41 0.52 1zc3A1 LYS 143 H -0.21 0.60 -0.10 -0.55 8.42 8.15 1zc3A1 LYS 143 HA -0.03 0.01 0.41 -0.75 4.32 3.96 1zc3A1 LYS 143 HB2 -0.03 0.05 0.16 -0.04 1.87 2.00 1zc3A1 LYS 143 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 1zc3A1 LYS 143 HG2 0.20 -0.01 0.04 -0.04 1.46 1.64 1zc3A1 LYS 143 HG3 0.16 0.06 0.03 -0.04 1.46 1.67 1zc3A1 LYS 143 HD2 0.04 -0.06 -0.09 -0.04 1.69 1.54 1zc3A1 LYS 143 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 1zc3A1 LYS 143 HE2 0.10 0.04 -0.00 -0.04 2.99 3.08 1zc3A1 LYS 143 HE3 0.13 -0.06 -0.04 -0.04 2.99 2.97 1zc3A1 ASN 144 H -0.11 0.68 -0.12 -0.55 8.53 8.43 1zc3A1 ASN 144 HA -0.07 0.02 0.45 -0.75 4.76 4.41 1zc3A1 ASN 144 HB2 -0.09 0.13 0.18 -0.04 2.88 3.06 1zc3A1 ASN 144 HB3 -0.08 -0.03 -0.01 -0.04 2.79 2.63 1zc3A1 ASN 144 HD21 -0.04 -0.08 -0.01 -0.04 7.03 6.86 1zc3A1 ASN 144 HD22 -0.06 0.37 0.15 -0.04 7.74 8.16 1zc3A1 ARG 145 H -0.18 0.53 -0.11 -0.55 8.46 8.15 1zc3A1 ARG 145 HA -0.44 0.03 0.43 -0.75 4.34 3.61 1zc3A1 ARG 145 HB2 -0.25 -0.04 0.07 -0.04 1.90 1.64 1zc3A1 ARG 145 HB3 -0.26 0.07 0.13 -0.04 1.80 1.70 1zc3A1 ARG 145 HG2 -1.58 0.03 -0.29 -0.04 1.67 -0.21 1zc3A1 ARG 145 HG3 -1.59 -0.01 -0.01 -0.04 1.67 0.02 1zc3A1 ARG 145 HD2 -0.93 -0.03 -0.06 -0.04 3.22 2.16 1zc3A1 ARG 145 HD3 -1.27 -0.02 -0.08 -0.04 3.22 1.81 1zc3A1 ALA 146 H -0.19 0.58 -0.14 -0.55 8.40 8.10 1zc3A1 ALA 146 HA 0.02 0.00 0.34 -0.75 4.34 3.95 1zc3A1 ALA 146 HB3 0.11 0.03 -0.08 -0.04 1.41 1.43 1zc3A1 GLU 147 H -0.05 0.63 -0.08 -0.55 8.60 8.55 1zc3A1 GLU 147 HA 0.04 0.06 0.50 -0.75 4.29 4.13 1zc3A1 GLU 147 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 1zc3A1 GLU 147 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1zc3A1 GLU 147 HG2 0.01 0.28 0.10 -0.04 2.34 2.69 1zc3A1 GLU 147 HG3 0.01 -0.10 -0.01 -0.04 2.34 2.20 1zc3A1 GLN 148 H -0.11 0.45 -0.22 -0.55 8.47 8.04 1zc3A1 GLN 148 HA 0.01 0.04 0.48 -0.75 4.36 4.13 1zc3A1 GLN 148 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 1zc3A1 GLN 148 HB3 -0.07 -0.03 0.12 -0.04 2.02 1.99 1zc3A1 GLN 148 HG2 -0.39 0.30 0.30 -0.04 2.40 2.57 1zc3A1 GLN 148 HG3 -0.33 -0.01 -0.06 -0.04 2.39 1.94 1zc3A1 GLN 148 HE21 -0.13 -0.08 -0.02 -0.04 6.97 6.71 1zc3A1 GLN 148 HE22 -0.13 0.03 -0.02 -0.04 7.69 7.52 1zc3A1 TRP 149 H 0.06 0.33 -0.31 -0.55 7.97 7.50 1zc3A1 TRP 149 HA -0.08 0.07 0.56 -0.75 4.62 4.42 1zc3A1 TRP 149 HB2 -0.04 0.04 0.07 -0.04 3.23 3.26 1zc3A1 TRP 149 HB3 -0.18 -0.01 0.05 -0.04 3.23 3.05 1zc3A1 TRP 149 HD1 -0.08 0.05 -0.19 -0.04 7.22 6.97 1zc3A1 TRP 149 HE1 -0.09 -0.06 -0.04 -0.04 10.20 9.97 1zc3A1 TRP 149 HE3 0.04 0.02 -0.12 -0.04 7.59 7.49 1zc3A1 TRP 149 HZ2 -0.12 -0.09 -0.06 -0.04 7.44 7.14 1zc3A1 TRP 149 HZ3 0.22 -0.06 -0.12 -0.04 7.13 7.13 1zc3A1 TRP 149 HH2 -0.07 -0.16 -0.39 -0.04 7.19 6.54 1zc3A1 ASN 150 H 0.12 0.21 -0.66 -0.55 8.53 7.66 1zc3A1 ASN 150 HA 0.07 0.01 0.33 -0.75 4.76 4.42 1zc3A1 ASN 150 HB2 0.05 -0.02 -0.14 -0.04 2.88 2.74 1zc3A1 ASN 150 HB3 0.05 0.20 0.14 -0.04 2.79 3.13 1zc3A1 ASN 150 HD21 0.03 -0.08 0.05 -0.04 7.03 6.99 1zc3A1 ASN 150 HD22 0.02 0.06 0.07 -0.04 7.74 7.85 1zc3A1 VAL 151 H 0.16 0.64 0.05 -0.55 8.24 8.54 1zc3A1 VAL 151 HA 0.14 0.17 0.81 -0.75 4.13 4.49 1zc3A1 VAL 151 HB 0.32 0.05 0.14 -0.04 2.12 2.59 1zc3A1 VAL 151 HG13 0.09 0.05 -0.23 -0.04 0.97 0.84 1zc3A1 VAL 151 HG23 0.43 -0.03 -0.18 -0.04 0.95 1.13 1zc3A1 ASN 152 H 0.15 0.19 0.21 -0.55 8.53 8.54 1zc3A1 ASN 152 HA 0.13 0.15 0.75 -0.75 4.76 5.04 1zc3A1 ASN 152 HB2 0.08 -0.00 0.09 -0.04 2.88 3.00 1zc3A1 ASN 152 HB3 0.07 -0.01 0.05 -0.04 2.79 2.86 1zc3A1 ASN 152 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1zc3A1 ASN 152 HD22 0.05 -0.01 0.00 -0.04 7.74 7.74 1zc3A1 TYR 153 H 0.18 0.20 0.20 -0.55 8.29 8.33 1zc3A1 TYR 153 HA 0.11 0.36 0.99 -0.75 4.56 5.27 1zc3A1 TYR 153 HB2 0.10 0.07 -0.10 -0.04 3.06 3.10 1zc3A1 TYR 153 HB3 0.06 -0.04 0.06 -0.04 2.98 3.02 1zc3A1 TYR 153 HD2 0.12 0.10 -0.14 -0.04 7.15 7.19 1zc3A1 TYR 153 HE2 0.09 -0.05 -0.16 -0.04 6.85 6.69 1zc3A1 VAL 154 H -0.33 0.56 0.28 -0.55 8.24 8.20 1zc3A1 VAL 154 HA -0.38 0.13 0.84 -0.75 4.13 3.97 1zc3A1 VAL 154 HB -0.12 0.07 -0.14 -0.04 2.12 1.89 1zc3A1 VAL 154 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 1zc3A1 VAL 154 HG23 -0.15 -0.02 -0.22 -0.04 0.95 0.51 1zc3A1 GLU 155 H -0.34 0.18 0.16 -0.55 8.60 8.06 1zc3A1 GLU 155 HA -0.31 0.23 0.99 -0.75 4.29 4.45 1zc3A1 GLU 155 HB2 -0.15 -0.02 0.10 -0.04 2.09 1.98 1zc3A1 GLU 155 HB3 -0.12 0.01 0.07 -0.04 1.99 1.91 1zc3A1 GLU 155 HG2 -0.25 -0.01 -0.06 -0.04 2.34 1.98 1zc3A1 GLU 155 HG3 -0.20 0.00 -0.02 -0.04 2.34 2.08 1zc3A1 THR 156 H -0.16 0.62 0.32 -0.55 8.28 8.52 1zc3A1 THR 156 HA -0.09 0.36 0.87 -0.75 4.39 4.77 1zc3A1 THR 156 HB -0.06 -0.01 -0.12 -0.04 4.32 4.09 1zc3A1 THR 156 HG23 -0.13 0.03 -0.40 -0.04 1.22 0.68 1zc3A1 SER 157 H -0.06 0.65 0.05 -0.55 8.46 8.55 1zc3A1 SER 157 HA -0.08 -0.07 0.86 -0.75 4.49 4.44 1zc3A1 SER 157 HB2 -0.08 0.05 -0.00 -0.04 3.95 3.88 1zc3A1 SER 157 HB3 -0.09 0.02 0.16 -0.04 3.93 3.98 1zc3A1 ALA 158 H -0.05 0.14 0.07 -0.55 8.40 8.02 1zc3A1 ALA 158 HA 0.01 0.16 0.38 -0.75 4.34 4.14 1zc3A1 ALA 158 HB3 0.13 0.06 -0.12 -0.04 1.41 1.44 1zc3A1 LYS 159 H -0.32 -0.14 -0.34 -0.55 8.42 7.06 1zc3A1 LYS 159 HA -1.43 0.21 0.42 -0.75 4.32 2.76 1zc3A1 LYS 159 HB2 -0.89 -0.02 0.01 -0.04 1.87 0.94 1zc3A1 LYS 159 HB3 -0.37 -0.15 0.05 -0.04 1.79 1.27 1zc3A1 LYS 159 HG2 -0.32 0.06 -0.26 -0.04 1.46 0.90 1zc3A1 LYS 159 HG3 -0.77 0.07 -0.06 -0.04 1.46 0.66 1zc3A1 LYS 159 HD2 -0.17 -0.02 -0.06 -0.04 1.69 1.40 1zc3A1 LYS 159 HD3 -0.15 -0.05 -0.07 -0.04 1.68 1.37 1zc3A1 LYS 159 HE2 -0.06 0.03 -0.07 -0.04 2.99 2.85 1zc3A1 LYS 159 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1zc3A1 THR 160 H -0.19 -0.09 -0.08 -0.55 8.28 7.37 1zc3A1 THR 160 HA -0.11 0.32 0.77 -0.75 4.39 4.62 1zc3A1 THR 160 HB -0.07 0.11 0.14 -0.04 4.32 4.46 1zc3A1 THR 160 HG23 -0.10 -0.00 -0.03 -0.04 1.22 1.04 1zc3A1 ARG 161 H -0.09 0.25 -0.35 -0.55 8.46 7.71 1zc3A1 ARG 161 HA -0.01 0.04 0.23 -0.75 4.34 3.85 1zc3A1 ARG 161 HB2 -0.02 0.37 0.00 -0.04 1.90 2.21 1zc3A1 ARG 161 HB3 -0.00 -0.12 0.13 -0.04 1.80 1.77 1zc3A1 ARG 161 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 1zc3A1 ARG 161 HG3 -0.01 0.09 -0.26 -0.04 1.67 1.45 1zc3A1 ARG 161 HD2 0.00 0.09 -0.04 -0.04 3.22 3.23 1zc3A1 ARG 161 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 1zc3A1 ALA 162 H -0.05 -0.01 -0.44 -0.55 8.40 7.35 1zc3A1 ALA 162 HA -0.03 0.09 0.36 -0.75 4.34 4.00 1zc3A1 ALA 162 HB3 -0.05 -0.00 0.02 -0.04 1.41 1.33 1zc3A1 ASN 163 H -0.02 0.18 0.23 -0.55 8.53 8.37 1zc3A1 ASN 163 HA -0.02 -0.01 0.35 -0.75 4.76 4.34 1zc3A1 ASN 163 HB2 -0.07 0.21 -0.06 -0.04 2.88 2.92 1zc3A1 ASN 163 HB3 -0.07 -0.06 0.11 -0.04 2.79 2.73 1zc3A1 ASN 163 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.91 1zc3A1 ASN 163 HD22 -0.10 0.61 0.12 -0.04 7.74 8.32 1zc3A1 VAL 164 H 0.03 0.59 -0.51 -0.55 8.24 7.80 1zc3A1 VAL 164 HA 0.08 0.03 0.29 -0.75 4.13 3.78 1zc3A1 VAL 164 HB 0.11 0.09 0.06 -0.04 2.12 2.34 1zc3A1 VAL 164 HG13 0.30 0.01 -0.16 -0.04 0.97 1.07 1zc3A1 VAL 164 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.72 1zc3A1 ASP 165 H 0.15 0.18 -0.04 -0.55 8.40 8.14 1zc3A1 ASP 165 HA 0.57 0.12 0.39 -0.75 4.63 4.95 1zc3A1 ASP 165 HB2 0.06 -0.05 0.06 -0.04 2.71 2.74 1zc3A1 ASP 165 HB3 0.06 0.04 -0.04 -0.04 2.70 2.72 1zc3A1 LYS 166 H 0.07 -0.01 -0.46 -0.55 8.42 7.47 1zc3A1 LYS 166 HA 0.07 0.06 0.29 -0.75 4.32 3.98 1zc3A1 LYS 166 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.84 1zc3A1 LYS 166 HB3 -0.01 0.13 0.08 -0.04 1.79 1.95 1zc3A1 LYS 166 HG2 -0.02 0.03 -0.30 -0.04 1.46 1.13 1zc3A1 LYS 166 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 1zc3A1 LYS 166 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 1zc3A1 LYS 166 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.57 1zc3A1 LYS 166 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1zc3A1 LYS 166 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1zc3A1 VAL 167 H -0.02 0.49 -0.21 -0.55 8.24 7.96 1zc3A1 VAL 167 HA -0.11 0.06 0.37 -0.75 4.13 3.70 1zc3A1 VAL 167 HB -0.33 -0.01 -0.08 -0.04 2.12 1.66 1zc3A1 VAL 167 HG13 -0.15 0.03 -0.10 -0.04 0.97 0.71 1zc3A1 VAL 167 HG23 -0.40 0.03 0.00 -0.04 0.95 0.54 1zc3A1 PHE 168 H 0.02 0.35 -0.19 -0.55 8.34 7.97 1zc3A1 PHE 168 HA -0.28 0.05 0.33 -0.75 4.62 3.97 1zc3A1 PHE 168 HB2 -0.58 0.07 0.10 -0.04 3.15 2.70 1zc3A1 PHE 168 HB3 -0.85 0.01 -0.08 -0.04 3.06 2.10 1zc3A1 PHE 168 HD2 -0.40 0.16 -0.05 -0.04 7.28 6.95 1zc3A1 PHE 168 HE2 -0.18 -0.01 -0.15 -0.04 7.38 7.00 1zc3A1 PHE 168 HZ -0.16 -0.08 -0.26 -0.04 7.32 6.77 1zc3A1 PHE 169 H 0.36 0.67 -0.06 -0.55 8.34 8.75 1zc3A1 PHE 169 HA 0.03 0.05 0.45 -0.75 4.62 4.40 1zc3A1 PHE 169 HB2 0.05 0.10 0.07 -0.04 3.15 3.32 1zc3A1 PHE 169 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.96 1zc3A1 PHE 169 HD2 0.13 0.08 0.04 -0.04 7.28 7.49 1zc3A1 PHE 169 HE2 0.22 0.12 -0.00 -0.04 7.38 7.67 1zc3A1 PHE 169 HZ 0.09 -0.01 -0.02 -0.04 7.32 7.34 1zc3A1 ASP 170 H 0.09 0.64 -0.15 -0.55 8.40 8.43 1zc3A1 ASP 170 HA 0.04 0.01 0.41 -0.75 4.63 4.34 1zc3A1 ASP 170 HB2 -0.02 0.11 0.14 -0.04 2.71 2.90 1zc3A1 ASP 170 HB3 -0.00 -0.03 -0.05 -0.04 2.70 2.58 1zc3A1 LEU 171 H -0.08 0.53 -0.28 -0.55 8.37 7.99 1zc3A1 LEU 171 HA -0.06 0.03 0.34 -0.75 4.35 3.90 1zc3A1 LEU 171 HB2 -0.18 0.22 0.08 -0.04 1.64 1.71 1zc3A1 LEU 171 HB3 -0.14 0.04 -0.10 -0.04 1.64 1.41 1zc3A1 LEU 171 HG -0.14 0.01 -0.19 -0.04 1.64 1.28 1zc3A1 LEU 171 HD13 -0.18 -0.02 -0.37 -0.04 0.93 0.31 1zc3A1 LEU 171 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.64 1zc3A1 MET 172 H -0.11 0.55 -0.21 -0.55 8.47 8.15 1zc3A1 MET 172 HA -0.27 0.00 0.35 -0.75 4.52 3.84 1zc3A1 MET 172 HB2 -0.18 0.09 0.15 -0.04 2.15 2.17 1zc3A1 MET 172 HB3 -0.21 -0.04 -0.07 -0.04 2.03 1.66 1zc3A1 MET 172 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.48 1zc3A1 MET 172 HG3 -0.15 0.11 -0.01 -0.04 2.56 2.47 1zc3A1 MET 172 HE3 0.13 0.00 -0.18 -0.04 2.10 2.01 1zc3A1 ARG 173 H -0.06 0.53 -0.26 -0.55 8.46 8.12 1zc3A1 ARG 173 HA -0.07 0.01 0.43 -0.75 4.34 3.95 1zc3A1 ARG 173 HB2 0.00 0.12 0.14 -0.04 1.90 2.13 1zc3A1 ARG 173 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 1zc3A1 ARG 173 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1zc3A1 ARG 173 HG3 0.06 0.13 0.02 -0.04 1.67 1.85 1zc3A1 ARG 173 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 1zc3A1 ARG 173 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1zc3A1 GLU 174 H -0.05 0.43 -0.22 -0.55 8.60 8.20 1zc3A1 GLU 174 HA -0.01 0.04 0.54 -0.75 4.29 4.11 1zc3A1 GLU 174 HB2 -0.02 0.08 0.19 -0.04 2.09 2.30 1zc3A1 GLU 174 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 1zc3A1 GLU 174 HG2 0.02 -0.02 0.05 -0.04 2.34 2.36 1zc3A1 GLU 174 HG3 0.00 0.10 0.05 -0.04 2.34 2.45 1zc3A1 ILE 175 H -0.12 0.52 -0.11 -0.55 8.25 7.99 1zc3A1 ILE 175 HA -0.03 0.11 0.45 -0.75 4.18 3.96 1zc3A1 ILE 175 HB -0.31 0.07 0.16 -0.04 1.89 1.76 1zc3A1 ILE 175 HG12 -0.04 0.14 -0.20 -0.04 1.49 1.36 1zc3A1 ILE 175 HG13 -0.08 0.06 0.00 -0.04 1.21 1.16 1zc3A1 ILE 175 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.82 1zc3A1 ILE 175 HD13 -0.09 -0.07 -0.22 -0.04 0.88 0.46 1zc3A1 ARG 176 H -0.26 0.67 -0.06 -0.55 8.46 8.26 1zc3A1 ARG 176 HA 0.05 0.01 0.39 -0.75 4.34 4.03 1zc3A1 ARG 176 HB2 -0.17 -0.03 0.07 -0.04 1.90 1.73 1zc3A1 ARG 176 HB3 -0.09 0.06 0.14 -0.04 1.80 1.87 1zc3A1 ARG 176 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.60 1zc3A1 ARG 176 HG3 0.09 -0.03 -0.02 -0.04 1.67 1.67 1zc3A1 ARG 176 HD2 -0.00 0.09 -0.06 -0.04 3.22 3.21 1zc3A1 ARG 176 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.08 1zc3A1 ALA 177 H -0.03 0.44 -0.37 -0.55 8.40 7.89 1zc3A1 ALA 177 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 1zc3A1 ALA 177 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 1zc3A1 ARG 178 H 0.00 0.54 -0.02 -0.55 8.46 8.43 1zc3A1 ARG 178 HA 0.02 -0.03 0.45 -0.75 4.34 4.03 1zc3A1 ARG 178 HB2 0.02 0.12 0.20 -0.04 1.90 2.20 1zc3A1 ARG 178 HB3 0.03 -0.04 0.07 -0.04 1.80 1.81 1zc3A1 ARG 178 HG2 0.02 0.19 0.19 -0.04 1.67 2.02 1zc3A1 ARG 178 HG3 0.03 0.05 0.12 -0.04 1.67 1.83 1zc3A1 ARG 178 HD2 0.02 -0.11 0.03 -0.04 3.22 3.12 1zc3A1 ARG 178 HD3 0.02 0.13 0.07 -0.04 3.22 3.40 1zc3A1 LYS 179 H 0.03 0.47 -0.25 -0.55 8.42 8.11 1zc3A1 LYS 179 HA 0.03 0.03 0.40 -0.75 4.32 4.03 1zc3A1 LYS 179 HB2 0.06 0.11 0.14 -0.04 1.87 2.14 1zc3A1 LYS 179 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.74 1zc3A1 LYS 179 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 1zc3A1 LYS 179 HG3 0.06 0.17 0.07 -0.04 1.46 1.71 1zc3A1 LYS 179 HD2 0.21 -0.06 -0.09 -0.04 1.69 1.71 1zc3A1 LYS 179 HD3 0.08 -0.04 -0.00 -0.04 1.68 1.68 1zc3A1 LYS 179 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 1zc3A1 LYS 179 HE3 0.11 0.00 0.01 -0.04 2.99 3.07 1zc3A1 MET 180 H 0.03 0.46 -0.20 -0.55 8.47 8.21 1zc3A1 MET 180 HA 0.02 0.01 0.38 -0.75 4.52 4.18 1zc3A1 MET 180 HB2 0.02 0.16 0.20 -0.04 2.15 2.49 1zc3A1 MET 180 HB3 0.02 0.02 0.08 -0.04 2.03 2.10 1zc3A1 MET 180 HG2 0.02 -0.07 0.02 -0.04 2.63 2.56 1zc3A1 MET 180 HG3 0.02 -0.02 0.04 -0.04 2.56 2.55 1zc3A1 MET 180 HE3 0.02 0.00 0.06 -0.04 2.10 2.14 1zc3A1 GLU 181 H 0.02 0.33 -0.22 -0.55 8.60 8.19 1zc3A1 GLU 181 HA 0.01 0.09 0.72 -0.75 4.29 4.36 1zc3A1 GLU 181 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 1zc3A1 GLU 181 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 1zc3A1 GLU 181 HG2 0.02 0.32 0.20 -0.04 2.34 2.84 1zc3A1 GLU 181 HG3 0.02 0.15 0.25 -0.04 2.34 2.72 1zc3A1 ASP 182 H 0.02 0.65 0.10 -0.55 8.40 8.62 1zc3A1 ASP 182 HA 0.01 -0.02 0.37 -0.75 4.63 4.24 1zc3A1 ASP 182 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1zc3A1 ASP 182 HB3 0.02 -0.07 0.19 -0.04 2.70 2.80 1zc3A1 SER 183 H 0.02 0.20 -1.31 -0.55 8.46 6.82 1zc3A1 SER 183 HA 0.01 0.15 0.72 -0.75 4.49 4.62 1zc3A1 SER 183 HB2 0.01 -0.10 0.04 -0.04 3.95 3.86 1zc3A1 SER 183 HB3 0.02 0.06 -0.12 -0.04 3.93 3.84