============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 17.433 3.891 19.863 -99.200 -91.000 TRP 22 1.040 25.452 -3.120 4.520 -99.200 -91.000 TRP6 22 1.020 25.010 -2.967 6.836 -99.200 -91.000 PHE 25 1.000 18.464 -16.448 4.814 -99.200 -91.000 PHE 31 1.000 14.315 -5.355 10.994 -99.200 -91.000 PHE 48 1.000 7.149 4.234 3.866 -99.200 -91.000 PHE 77 1.000 3.034 7.901 5.426 -99.200 -91.000 PHE 78 1.000 2.331 10.091 16.218 -99.200 -91.000 PHE 88 1.000 -0.590 5.973 17.363 -99.200 -91.000 TYR 94 0.840 1.421 -2.129 19.214 -99.200 -91.000 PHE 106 1.000 18.442 3.921 15.120 -99.200 -91.000 PHE 109 1.000 12.254 7.448 19.387 -99.200 -91.000 PHE 119 1.000 16.077 -6.437 21.517 -99.200 -91.000 TYR 125 0.840 30.617 -7.049 5.427 -99.200 -91.000 PHE 127 1.000 29.802 -1.602 5.967 -99.200 -91.000 PHE 133 1.000 23.105 3.638 17.340 -99.200 -91.000 PHE 134 1.000 25.211 7.947 18.619 -99.200 -91.000 PHE 137 1.000 23.695 11.071 22.618 -99.200 -91.000 TYR 140 0.840 27.989 8.174 30.730 -99.200 -91.000 PHE 141 1.000 21.437 7.343 26.746 -99.200 -91.000 PHE 158 1.000 19.995 -10.184 18.519 -99.200 -91.000 TYR 161 0.840 25.584 -4.230 24.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cz3A1 ALA 1 HA 0.02 0.09 0.28 -0.75 4.34 3.97 1cz3A1 ALA 1 HB3 0.03 -0.01 -0.28 -0.04 1.41 1.11 1cz3A1 LYS 2 H 0.01 0.49 0.32 -0.55 8.42 8.69 1cz3A1 LYS 2 HA 0.01 0.15 0.92 -0.75 4.32 4.65 1cz3A1 LYS 2 HB2 0.00 -0.07 0.05 -0.04 1.87 1.81 1cz3A1 LYS 2 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1cz3A1 LYS 2 HG2 0.01 0.11 0.09 -0.04 1.46 1.64 1cz3A1 LYS 2 HG3 -0.01 -0.09 -0.11 -0.04 1.46 1.22 1cz3A1 LYS 2 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 1cz3A1 LYS 2 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1cz3A1 LYS 2 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 1cz3A1 LYS 2 HE3 0.07 -0.04 -0.08 -0.04 2.99 2.90 1cz3A1 VAL 3 H 0.00 0.15 0.13 -0.55 8.24 7.97 1cz3A1 VAL 3 HA 0.01 0.20 0.83 -0.75 4.13 4.41 1cz3A1 VAL 3 HB 0.03 -0.15 -0.03 -0.04 2.12 1.92 1cz3A1 VAL 3 HG13 0.16 0.04 -0.19 -0.04 0.97 0.95 1cz3A1 VAL 3 HG23 0.13 0.04 -0.15 -0.04 0.95 0.93 1cz3A1 ILE 4 H -0.06 0.84 0.39 -0.55 8.25 8.87 1cz3A1 ILE 4 HA -0.12 0.28 1.20 -0.75 4.18 4.78 1cz3A1 ILE 4 HB -0.28 0.03 0.06 -0.04 1.89 1.66 1cz3A1 ILE 4 HG12 -0.18 -0.03 -0.14 -0.04 1.49 1.11 1cz3A1 ILE 4 HG13 -0.11 -0.11 -0.58 -0.04 1.21 0.37 1cz3A1 ILE 4 HG23 -0.97 -0.01 -0.26 -0.04 0.93 -0.35 1cz3A1 ILE 4 HD13 -0.16 0.00 -0.11 -0.04 0.88 0.56 1cz3A1 PHE 5 H 0.06 0.50 0.43 -0.55 8.34 8.77 1cz3A1 PHE 5 HA 0.07 0.18 0.86 -0.75 4.62 4.98 1cz3A1 PHE 5 HB2 0.01 -0.05 0.22 -0.04 3.15 3.29 1cz3A1 PHE 5 HB3 -0.06 -0.00 -0.04 -0.04 3.06 2.92 1cz3A1 PHE 5 HD2 0.06 -0.04 -0.17 -0.04 7.28 7.09 1cz3A1 PHE 5 HE2 -0.07 0.04 -0.07 -0.04 7.38 7.25 1cz3A1 PHE 5 HZ 0.13 -0.01 -0.09 -0.04 7.32 7.31 1cz3A1 VAL 6 H 0.21 0.66 0.32 -0.55 8.24 8.88 1cz3A1 VAL 6 HA 0.21 0.29 1.06 -0.75 4.13 4.93 1cz3A1 VAL 6 HB 0.17 -0.03 0.12 -0.04 2.12 2.34 1cz3A1 VAL 6 HG13 0.27 -0.01 -0.06 -0.04 0.97 1.14 1cz3A1 VAL 6 HG23 -0.10 0.02 -0.19 -0.04 0.95 0.64 1cz3A1 LEU 7 H 0.17 0.60 0.32 -0.55 8.37 8.91 1cz3A1 LEU 7 HA 0.17 0.16 0.82 -0.75 4.35 4.74 1cz3A1 LEU 7 HB2 -0.02 0.03 0.09 -0.04 1.64 1.69 1cz3A1 LEU 7 HB3 -0.01 0.03 -0.26 -0.04 1.64 1.36 1cz3A1 LEU 7 HG -0.12 -0.05 -0.18 -0.04 1.64 1.25 1cz3A1 LEU 7 HD13 -0.88 0.01 -0.20 -0.04 0.93 -0.19 1cz3A1 LEU 7 HD23 -0.25 -0.01 -0.26 -0.04 0.89 0.33 1cz3A1 ALA 8 H 0.12 0.26 0.29 -0.55 8.40 8.53 1cz3A1 ALA 8 HA 0.16 0.27 1.05 -0.75 4.34 5.06 1cz3A1 ALA 8 HB3 0.06 -0.02 0.05 -0.04 1.41 1.47 1cz3A1 MET 9 H 0.24 0.65 0.47 -0.55 8.47 9.27 1cz3A1 MET 9 HA 0.20 0.26 0.72 -0.75 4.52 4.95 1cz3A1 MET 9 HB2 -0.01 -0.16 -0.10 -0.04 2.15 1.84 1cz3A1 MET 9 HB3 -0.02 0.02 -0.37 -0.04 2.03 1.63 1cz3A1 MET 9 HG2 0.03 0.01 -0.16 -0.04 2.63 2.46 1cz3A1 MET 9 HG3 0.02 0.11 -0.22 -0.04 2.56 2.43 1cz3A1 MET 9 HE3 -0.19 -0.00 -0.18 -0.04 2.10 1.69 1cz3A1 ASP 10 H -0.20 0.24 0.23 -0.55 8.40 8.12 1cz3A1 ASP 10 HA -0.22 0.26 0.80 -0.75 4.63 4.72 1cz3A1 ASP 10 HB2 -0.86 0.13 0.04 -0.04 2.71 1.98 1cz3A1 ASP 10 HB3 -1.77 0.04 0.05 -0.04 2.70 0.98 1cz3A1 VAL 11 H -0.19 0.69 0.40 -0.55 8.24 8.60 1cz3A1 VAL 11 HA -0.04 0.16 0.45 -0.75 4.13 3.94 1cz3A1 VAL 11 HB -0.03 0.02 0.13 -0.04 2.12 2.19 1cz3A1 VAL 11 HG13 -0.06 0.03 0.06 -0.04 0.97 0.97 1cz3A1 VAL 11 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.87 1cz3A1 SER 12 H -0.13 -0.05 -0.22 -0.55 8.46 7.52 1cz3A1 SER 12 HA -0.03 0.26 0.71 -0.75 4.49 4.67 1cz3A1 SER 12 HB2 -0.03 0.07 0.11 -0.04 3.95 4.07 1cz3A1 SER 12 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 1cz3A1 GLY 13 H -0.05 0.32 -0.47 -0.55 8.43 7.68 1cz3A1 GLY 13 HA2 -0.00 0.10 0.19 -0.51 4.01 3.79 1cz3A1 GLY 13 HA3 0.01 0.14 0.45 -0.51 4.01 4.09 1cz3A1 LYS 14 H -0.05 -0.07 -0.09 -0.55 8.42 7.65 1cz3A1 LYS 14 HA 0.03 0.20 0.78 -0.75 4.32 4.57 1cz3A1 LYS 14 HB2 0.08 -0.16 -0.00 -0.04 1.87 1.75 1cz3A1 LYS 14 HB3 0.02 0.07 -0.06 -0.04 1.79 1.79 1cz3A1 LYS 14 HG2 0.01 0.05 -0.49 -0.04 1.46 1.00 1cz3A1 LYS 14 HG3 0.00 0.03 -0.38 -0.04 1.46 1.06 1cz3A1 LYS 14 HD2 0.09 -0.11 -0.21 -0.04 1.69 1.42 1cz3A1 LYS 14 HD3 0.03 -0.03 -0.61 -0.04 1.68 1.03 1cz3A1 LYS 14 HE2 0.02 0.19 -0.42 -0.04 2.99 2.74 1cz3A1 LYS 14 HE3 0.00 -0.02 -0.25 -0.04 2.99 2.69 1cz3A1 ILE 15 H 0.10 0.56 0.26 -0.55 8.25 8.62 1cz3A1 ILE 15 HA 0.22 0.32 0.98 -0.75 4.18 4.95 1cz3A1 ILE 15 HB 0.23 -0.02 0.20 -0.04 1.89 2.27 1cz3A1 ILE 15 HG12 0.18 0.11 -0.26 -0.04 1.49 1.48 1cz3A1 ILE 15 HG13 0.17 -0.07 -0.15 -0.04 1.21 1.12 1cz3A1 ILE 15 HG23 0.04 0.04 -0.06 -0.04 0.93 0.91 1cz3A1 ILE 15 HD13 0.34 -0.03 -0.06 -0.04 0.88 1.09 1cz3A1 ALA 16 H 0.04 0.24 0.04 -0.55 8.40 8.18 1cz3A1 ALA 16 HA 0.34 0.15 0.62 -0.75 4.34 4.70 1cz3A1 ALA 16 HB3 0.11 0.02 0.00 -0.04 1.41 1.50 1cz3A1 SER 17 H -0.05 0.41 0.25 -0.55 8.46 8.53 1cz3A1 SER 17 HA -0.27 0.11 0.60 -0.75 4.49 4.19 1cz3A1 SER 17 HB2 -0.83 0.04 0.23 -0.04 3.95 3.35 1cz3A1 SER 17 HB3 -1.05 0.07 -0.12 -0.04 3.93 2.79 1cz3A1 SER 18 H -0.27 0.19 0.10 -0.55 8.46 7.94 1cz3A1 SER 18 HA -0.08 0.23 0.68 -0.75 4.49 4.57 1cz3A1 SER 18 HB2 -0.06 0.05 0.15 -0.04 3.95 4.05 1cz3A1 SER 18 HB3 -0.08 0.00 0.04 -0.04 3.93 3.85 1cz3A1 VAL 19 H -0.46 -0.02 -0.42 -0.55 8.24 6.79 1cz3A1 VAL 19 HA -0.12 0.11 0.57 -0.75 4.13 3.94 1cz3A1 VAL 19 HB -0.62 -0.07 -0.02 -0.04 2.12 1.36 1cz3A1 VAL 19 HG13 -0.09 0.04 -0.22 -0.04 0.97 0.66 1cz3A1 VAL 19 HG23 -0.32 -0.01 -0.02 -0.04 0.95 0.57 1cz3A1 GLU 20 H -0.00 0.14 0.13 -0.55 8.60 8.33 1cz3A1 GLU 20 HA 0.04 0.06 0.50 -0.75 4.29 4.14 1cz3A1 GLU 20 HB2 0.01 0.05 0.10 -0.04 2.09 2.20 1cz3A1 GLU 20 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1cz3A1 GLU 20 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1cz3A1 GLU 20 HG3 0.02 0.02 -0.20 -0.04 2.34 2.14 1cz3A1 SER 21 H 0.01 0.15 0.15 -0.55 8.46 8.23 1cz3A1 SER 21 HA -0.08 0.02 0.33 -0.75 4.49 4.01 1cz3A1 SER 21 HB2 0.04 0.10 -0.25 -0.04 3.95 3.81 1cz3A1 SER 21 HB3 0.03 0.01 0.15 -0.04 3.93 4.08 1cz3A1 TRP 22 H 0.11 0.17 -0.26 -0.55 7.97 7.44 1cz3A1 TRP 22 HA -0.07 0.16 0.41 -0.75 4.62 4.36 1cz3A1 TRP 22 HB2 -0.17 -0.04 -0.09 -0.04 3.23 2.89 1cz3A1 TRP 22 HB3 -0.28 0.01 -0.16 -0.04 3.23 2.76 1cz3A1 TRP 22 HD1 -0.19 0.45 -0.00 -0.04 7.22 7.44 1cz3A1 TRP 22 HE1 -0.11 0.02 0.04 -0.04 10.20 10.11 1cz3A1 TRP 22 HE3 0.23 -0.04 -0.33 -0.04 7.59 7.41 1cz3A1 TRP 22 HZ2 0.05 0.18 -0.14 -0.04 7.44 7.48 1cz3A1 TRP 22 HZ3 0.12 -0.02 -0.32 -0.04 7.13 6.87 1cz3A1 TRP 22 HH2 0.09 0.25 -0.29 -0.04 7.19 7.19 1cz3A1 SER 23 H -0.73 0.02 -0.20 -0.55 8.46 7.01 1cz3A1 SER 23 HA -0.48 0.02 0.40 -0.75 4.49 3.67 1cz3A1 SER 23 HB2 -1.08 0.01 0.04 -0.04 3.95 2.88 1cz3A1 SER 23 HB3 -0.46 -0.01 0.07 -0.04 3.93 3.50 1cz3A1 SER 24 H 0.00 0.10 0.16 -0.55 8.46 8.17 1cz3A1 SER 24 HA 0.07 0.22 0.38 -0.75 4.49 4.41 1cz3A1 SER 24 HB2 0.10 -0.05 0.11 -0.04 3.95 4.06 1cz3A1 SER 24 HB3 0.12 0.16 0.12 -0.04 3.93 4.29 1cz3A1 PHE 25 H 0.19 0.19 0.16 -0.55 8.34 8.33 1cz3A1 PHE 25 HA -0.03 0.15 0.35 -0.75 4.62 4.34 1cz3A1 PHE 25 HB2 -0.01 0.08 0.14 -0.04 3.15 3.32 1cz3A1 PHE 25 HB3 -0.00 -0.08 0.16 -0.04 3.06 3.10 1cz3A1 PHE 25 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.18 1cz3A1 PHE 25 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 1cz3A1 PHE 25 HZ -0.01 0.04 -0.03 -0.04 7.32 7.29 1cz3A1 GLU 26 H 0.12 0.07 -0.11 -0.55 8.60 8.13 1cz3A1 GLU 26 HA -0.23 0.12 0.40 -0.75 4.29 3.82 1cz3A1 GLU 26 HB2 0.03 -0.12 -0.04 -0.04 2.09 1.92 1cz3A1 GLU 26 HB3 -0.02 0.11 -0.02 -0.04 1.99 2.03 1cz3A1 GLU 26 HG2 0.07 0.34 0.05 -0.04 2.34 2.77 1cz3A1 GLU 26 HG3 0.14 0.04 0.04 -0.04 2.34 2.51 1cz3A1 ASP 27 H -0.03 0.00 -0.40 -0.55 8.40 7.43 1cz3A1 ASP 27 HA -0.04 0.07 0.31 -0.75 4.63 4.21 1cz3A1 ASP 27 HB2 0.01 -0.08 0.04 -0.04 2.71 2.64 1cz3A1 ASP 27 HB3 -0.07 0.21 0.08 -0.04 2.70 2.87 1cz3A1 ARG 28 H -0.15 0.57 -0.20 -0.55 8.46 8.14 1cz3A1 ARG 28 HA -0.10 0.01 0.31 -0.75 4.34 3.80 1cz3A1 ARG 28 HB2 -0.20 0.13 0.10 -0.04 1.90 1.89 1cz3A1 ARG 28 HB3 -0.13 -0.00 -0.04 -0.04 1.80 1.58 1cz3A1 ARG 28 HG2 -0.20 -0.01 -0.04 -0.04 1.67 1.38 1cz3A1 ARG 28 HG3 -0.18 -0.01 -0.13 -0.04 1.67 1.31 1cz3A1 ARG 28 HD2 -0.08 0.01 -0.05 -0.04 3.22 3.05 1cz3A1 ARG 28 HD3 -0.14 -0.03 -0.07 -0.04 3.22 2.94 1cz3A1 LYS 29 H -0.32 0.40 -0.20 -0.55 8.42 7.74 1cz3A1 LYS 29 HA -0.16 0.05 0.49 -0.75 4.32 3.95 1cz3A1 LYS 29 HB2 -0.52 -0.01 0.08 -0.04 1.87 1.38 1cz3A1 LYS 29 HB3 -0.34 0.04 0.16 -0.04 1.79 1.61 1cz3A1 LYS 29 HG2 -0.13 0.02 -0.26 -0.04 1.46 1.05 1cz3A1 LYS 29 HG3 -0.12 -0.01 0.01 -0.04 1.46 1.29 1cz3A1 LYS 29 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.51 1cz3A1 LYS 29 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1cz3A1 LYS 29 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1cz3A1 LYS 29 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1cz3A1 ASN 30 H -0.14 0.64 -0.05 -0.55 8.53 8.42 1cz3A1 ASN 30 HA -0.15 0.02 0.41 -0.75 4.76 4.28 1cz3A1 ASN 30 HB2 -0.21 -0.00 0.07 -0.04 2.88 2.70 1cz3A1 ASN 30 HB3 -0.18 0.09 0.10 -0.04 2.79 2.75 1cz3A1 ASN 30 HD21 -2.08 -0.01 -0.14 -0.04 7.03 4.76 1cz3A1 ASN 30 HD22 -0.57 -0.00 -0.13 -0.04 7.74 7.00 1cz3A1 PHE 31 H 0.07 0.47 -0.29 -0.55 8.34 8.04 1cz3A1 PHE 31 HA -0.05 0.00 0.33 -0.75 4.62 4.16 1cz3A1 PHE 31 HB2 -0.06 -0.01 0.01 -0.04 3.15 3.06 1cz3A1 PHE 31 HB3 -0.08 0.14 0.11 -0.04 3.06 3.18 1cz3A1 PHE 31 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.10 1cz3A1 PHE 31 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.33 1cz3A1 PHE 31 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.21 1cz3A1 ARG 32 H 0.09 0.44 -0.16 -0.55 8.46 8.27 1cz3A1 ARG 32 HA -0.07 0.04 0.37 -0.75 4.34 3.92 1cz3A1 ARG 32 HB2 0.04 0.04 0.13 -0.04 1.90 2.07 1cz3A1 ARG 32 HB3 -0.03 0.09 0.16 -0.04 1.80 1.98 1cz3A1 ARG 32 HG2 -0.03 -0.00 -0.19 -0.04 1.67 1.41 1cz3A1 ARG 32 HG3 0.00 0.02 -0.00 -0.04 1.67 1.65 1cz3A1 ARG 32 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1cz3A1 ARG 32 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1cz3A1 LYS 33 H -0.07 0.46 -0.18 -0.55 8.42 8.08 1cz3A1 LYS 33 HA -0.06 0.02 0.34 -0.75 4.32 3.87 1cz3A1 LYS 33 HB2 -0.07 0.01 0.10 -0.04 1.87 1.87 1cz3A1 LYS 33 HB3 -0.09 0.09 0.13 -0.04 1.79 1.87 1cz3A1 LYS 33 HG2 -0.05 0.01 -0.20 -0.04 1.46 1.18 1cz3A1 LYS 33 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1cz3A1 LYS 33 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1cz3A1 LYS 33 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 1cz3A1 LYS 33 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1cz3A1 LYS 33 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1cz3A1 ILE 34 H -0.11 0.53 -0.15 -0.55 8.25 7.97 1cz3A1 ILE 34 HA -0.00 0.03 0.46 -0.75 4.18 3.91 1cz3A1 ILE 34 HB -0.07 0.08 0.14 -0.04 1.89 1.99 1cz3A1 ILE 34 HG12 0.09 -0.04 -0.02 -0.04 1.49 1.49 1cz3A1 ILE 34 HG13 -0.08 0.01 0.03 -0.04 1.21 1.12 1cz3A1 ILE 34 HG23 0.19 -0.01 -0.19 -0.04 0.93 0.88 1cz3A1 ILE 34 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 1cz3A1 THR 35 H -0.33 0.69 -0.01 -0.55 8.28 8.08 1cz3A1 THR 35 HA -0.19 0.02 0.49 -0.75 4.39 3.96 1cz3A1 THR 35 HB -0.29 0.02 -0.02 -0.04 4.32 3.99 1cz3A1 THR 35 HG23 -0.72 -0.02 0.02 -0.04 1.22 0.47 1cz3A1 THR 36 H -0.12 0.65 -0.17 -0.55 8.28 8.09 1cz3A1 THR 36 HA -0.05 0.10 0.41 -0.75 4.39 4.09 1cz3A1 THR 36 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1cz3A1 THR 36 HG23 -0.05 0.07 -0.02 -0.04 1.22 1.18 1cz3A1 GLU 37 H -0.04 0.39 -0.25 -0.55 8.60 8.14 1cz3A1 GLU 37 HA -0.00 0.02 0.46 -0.75 4.29 4.02 1cz3A1 GLU 37 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1cz3A1 GLU 37 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 1cz3A1 GLU 37 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 1cz3A1 GLU 37 HG3 -0.02 0.54 0.20 -0.04 2.34 3.01 1cz3A1 ILE 38 H -0.03 0.42 -0.15 -0.55 8.25 7.94 1cz3A1 ILE 38 HA 0.02 -0.03 0.45 -0.75 4.18 3.86 1cz3A1 ILE 38 HB -0.08 0.11 0.19 -0.04 1.89 2.07 1cz3A1 ILE 38 HG12 -0.01 -0.08 -0.03 -0.04 1.49 1.34 1cz3A1 ILE 38 HG13 0.00 0.14 0.06 -0.04 1.21 1.37 1cz3A1 ILE 38 HG23 -0.06 -0.07 -0.16 -0.04 0.93 0.60 1cz3A1 ILE 38 HD13 -0.12 -0.04 -0.12 -0.04 0.88 0.55 1cz3A1 GLY 39 H -0.03 0.40 -0.31 -0.55 8.43 7.94 1cz3A1 GLY 39 HA2 0.03 0.11 0.40 -0.51 4.01 4.05 1cz3A1 GLY 39 HA3 0.17 0.09 0.61 -0.51 4.01 4.36 1cz3A1 ASN 40 H -0.12 0.19 -0.15 -0.55 8.53 7.90 1cz3A1 ASN 40 HA -0.17 0.17 0.66 -0.75 4.76 4.66 1cz3A1 ASN 40 HB2 -0.35 0.02 0.14 -0.04 2.88 2.65 1cz3A1 ASN 40 HB3 -0.71 0.08 -0.12 -0.04 2.79 1.99 1cz3A1 ASN 40 HD21 -0.27 0.37 0.15 -0.04 7.03 7.24 1cz3A1 ASN 40 HD22 -1.18 0.03 -0.09 -0.04 7.74 6.47 1cz3A1 VAL 41 H -0.14 0.65 0.35 -0.55 8.24 8.55 1cz3A1 VAL 41 HA -0.12 0.28 0.77 -0.75 4.13 4.31 1cz3A1 VAL 41 HB -0.03 -0.08 0.01 -0.04 2.12 1.98 1cz3A1 VAL 41 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.70 1cz3A1 VAL 41 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.76 1cz3A1 VAL 42 H -0.12 0.52 0.48 -0.55 8.24 8.57 1cz3A1 VAL 42 HA -0.11 0.37 1.07 -0.75 4.13 4.70 1cz3A1 VAL 42 HB -0.19 -0.06 0.11 -0.04 2.12 1.93 1cz3A1 VAL 42 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1cz3A1 VAL 42 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.63 1cz3A1 MET 43 H -0.08 0.68 0.46 -0.55 8.47 8.97 1cz3A1 MET 43 HA -0.15 0.09 0.83 -0.75 4.52 4.53 1cz3A1 MET 43 HB2 -0.03 -0.10 0.08 -0.04 2.15 2.07 1cz3A1 MET 43 HB3 -0.04 0.04 -0.21 -0.04 2.03 1.78 1cz3A1 MET 43 HG2 -0.07 0.10 -0.12 -0.04 2.63 2.50 1cz3A1 MET 43 HG3 0.02 0.02 -0.28 -0.04 2.56 2.28 1cz3A1 MET 43 HE3 -0.01 0.00 -0.18 -0.04 2.10 1.87 1cz3A1 GLY 44 H -0.06 0.26 0.31 -0.55 8.43 8.39 1cz3A1 GLY 44 HA2 0.02 0.28 0.87 -0.51 4.01 4.67 1cz3A1 GLY 44 HA3 0.00 -0.09 0.48 -0.51 4.01 3.89 1cz3A1 ARG 45 H 0.07 0.28 0.26 -0.55 8.46 8.52 1cz3A1 ARG 45 HA 0.22 0.15 0.32 -0.75 4.34 4.27 1cz3A1 ARG 45 HB2 0.11 0.12 0.20 -0.04 1.90 2.29 1cz3A1 ARG 45 HB3 0.08 -0.08 0.15 -0.04 1.80 1.91 1cz3A1 ARG 45 HG2 0.14 -0.02 -0.11 -0.04 1.67 1.64 1cz3A1 ARG 45 HG3 0.21 0.07 0.02 -0.04 1.67 1.93 1cz3A1 ARG 45 HD2 0.07 -0.01 0.03 -0.04 3.22 3.27 1cz3A1 ARG 45 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.20 1cz3A1 ILE 46 H 0.06 0.05 -0.07 -0.55 8.25 7.75 1cz3A1 ILE 46 HA 0.04 0.13 0.37 -0.75 4.18 3.97 1cz3A1 ILE 46 HB 0.03 -0.11 0.10 -0.04 1.89 1.87 1cz3A1 ILE 46 HG12 0.03 0.09 0.05 -0.04 1.49 1.63 1cz3A1 ILE 46 HG13 0.04 -0.08 0.12 -0.04 1.21 1.25 1cz3A1 ILE 46 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 1cz3A1 ILE 46 HD13 0.03 0.01 0.05 -0.04 0.88 0.92 1cz3A1 THR 47 H 0.04 0.05 -0.19 -0.55 8.28 7.62 1cz3A1 THR 47 HA 0.02 0.06 0.40 -0.75 4.39 4.11 1cz3A1 THR 47 HB 0.02 0.08 0.04 -0.04 4.32 4.41 1cz3A1 THR 47 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 1cz3A1 PHE 48 H 0.19 0.35 -0.32 -0.55 8.34 8.01 1cz3A1 PHE 48 HA -0.00 0.10 0.37 -0.75 4.62 4.33 1cz3A1 PHE 48 HB2 -0.00 -0.03 -0.08 -0.04 3.15 3.00 1cz3A1 PHE 48 HB3 0.05 0.07 0.07 -0.04 3.06 3.21 1cz3A1 PHE 48 HD2 0.09 -0.02 -0.16 -0.04 7.28 7.14 1cz3A1 PHE 48 HE2 0.16 -0.03 -0.34 -0.04 7.38 7.13 1cz3A1 PHE 48 HZ 0.11 -0.01 -0.10 -0.04 7.32 7.27 1cz3A1 GLU 49 H 0.03 0.51 -0.05 -0.55 8.60 8.54 1cz3A1 GLU 49 HA -0.34 0.11 0.42 -0.75 4.29 3.73 1cz3A1 GLU 49 HB2 -0.03 0.01 0.07 -0.04 2.09 2.11 1cz3A1 GLU 49 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.93 1cz3A1 GLU 49 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 1cz3A1 GLU 49 HG3 0.07 0.14 -0.05 -0.04 2.34 2.46 1cz3A1 GLU 50 H -0.05 0.36 -0.28 -0.55 8.60 8.08 1cz3A1 GLU 50 HA -0.06 0.04 0.51 -0.75 4.29 4.03 1cz3A1 GLU 50 HB2 -0.02 -0.08 0.08 -0.04 2.09 2.03 1cz3A1 GLU 50 HB3 -0.02 0.06 0.16 -0.04 1.99 2.15 1cz3A1 GLU 50 HG2 -0.04 0.08 -0.27 -0.04 2.34 2.06 1cz3A1 GLU 50 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 1cz3A1 ILE 51 H -0.08 0.35 -0.24 -0.55 8.25 7.73 1cz3A1 ILE 51 HA -0.06 0.00 0.48 -0.75 4.18 3.85 1cz3A1 ILE 51 HB 0.01 0.06 0.07 -0.04 1.89 1.98 1cz3A1 ILE 51 HG12 -0.04 -0.08 0.00 -0.04 1.49 1.34 1cz3A1 ILE 51 HG13 -0.02 0.16 0.10 -0.04 1.21 1.41 1cz3A1 ILE 51 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1cz3A1 ILE 51 HD13 0.05 -0.05 -0.10 -0.04 0.88 0.73 1cz3A1 GLY 52 H -0.29 0.27 -0.48 -0.55 8.43 7.38 1cz3A1 GLY 52 HA2 -0.27 -0.01 0.34 -0.51 4.01 3.55 1cz3A1 GLY 52 HA3 -0.14 0.01 0.36 -0.51 4.01 3.74 1cz3A1 ARG 53 H -0.06 0.48 0.11 -0.55 8.46 8.44 1cz3A1 ARG 53 HA 0.09 0.14 0.82 -0.75 4.34 4.63 1cz3A1 ARG 53 HB2 0.06 0.02 0.10 -0.04 1.90 2.03 1cz3A1 ARG 53 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.69 1cz3A1 ARG 53 HG2 0.00 0.06 0.06 -0.04 1.67 1.76 1cz3A1 ARG 53 HG3 0.04 0.13 -0.30 -0.04 1.67 1.49 1cz3A1 ARG 53 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1cz3A1 ARG 53 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 1cz3A1 PRO 54 HA 0.16 0.02 0.44 -0.51 4.44 4.56 1cz3A1 PRO 54 HB2 0.05 0.00 -0.09 -0.04 2.28 2.20 1cz3A1 PRO 54 HB3 0.00 0.11 0.01 -0.04 2.02 2.10 1cz3A1 PRO 54 HG2 0.08 -0.03 0.01 -0.04 2.03 2.04 1cz3A1 PRO 54 HG3 0.15 0.04 -0.03 -0.04 2.03 2.14 1cz3A1 PRO 54 HD2 0.10 0.07 0.16 -0.04 3.68 3.97 1cz3A1 PRO 54 HD3 0.20 0.13 0.19 -0.04 3.65 4.13 1cz3A1 LEU 55 H 0.06 0.07 0.08 -0.55 8.37 8.03 1cz3A1 LEU 55 HA 0.05 0.08 0.43 -0.75 4.35 4.16 1cz3A1 LEU 55 HB2 0.03 -0.03 0.03 -0.04 1.64 1.64 1cz3A1 LEU 55 HB3 0.04 0.09 -0.09 -0.04 1.64 1.64 1cz3A1 LEU 55 HG 0.09 -0.01 -0.00 -0.04 1.64 1.68 1cz3A1 LEU 55 HD13 0.19 -0.01 -0.07 -0.04 0.93 0.99 1cz3A1 LEU 55 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 1cz3A1 PRO 56 HA 0.02 -0.00 0.43 -0.51 4.44 4.37 1cz3A1 PRO 56 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1cz3A1 PRO 56 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 1cz3A1 PRO 56 HG2 0.02 0.02 0.05 -0.04 2.03 2.07 1cz3A1 PRO 56 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 1cz3A1 PRO 56 HD2 0.04 0.03 0.20 -0.04 3.68 3.90 1cz3A1 PRO 56 HD3 0.03 0.23 0.22 -0.04 3.65 4.08 1cz3A1 GLU 57 H 0.01 0.08 0.13 -0.55 8.60 8.28 1cz3A1 GLU 57 HA 0.01 -0.02 0.30 -0.75 4.29 3.82 1cz3A1 GLU 57 HB2 -0.00 0.25 -0.08 -0.04 2.09 2.22 1cz3A1 GLU 57 HB3 -0.00 0.02 0.20 -0.04 1.99 2.17 1cz3A1 GLU 57 HG2 0.00 0.00 0.00 -0.04 2.34 2.31 1cz3A1 GLU 57 HG3 0.01 -0.11 -0.14 -0.04 2.34 2.05 1cz3A1 ARG 58 H -0.00 0.26 -0.29 -0.55 8.46 7.87 1cz3A1 ARG 58 HA -0.01 0.25 0.69 -0.75 4.34 4.51 1cz3A1 ARG 58 HB2 -0.03 0.01 -0.29 -0.04 1.90 1.56 1cz3A1 ARG 58 HB3 -0.06 -0.04 -0.38 -0.04 1.80 1.28 1cz3A1 ARG 58 HG2 -0.07 0.06 -0.37 -0.04 1.67 1.26 1cz3A1 ARG 58 HG3 -0.03 0.17 -0.58 -0.04 1.67 1.18 1cz3A1 ARG 58 HD2 -0.08 -0.09 -0.31 -0.04 3.22 2.71 1cz3A1 ARG 58 HD3 -0.12 -0.12 -0.50 -0.04 3.22 2.45 1cz3A1 LEU 59 H -0.04 0.64 0.28 -0.55 8.37 8.70 1cz3A1 LEU 59 HA -0.03 0.04 0.64 -0.75 4.35 4.25 1cz3A1 LEU 59 HB2 0.02 0.01 0.16 -0.04 1.64 1.80 1cz3A1 LEU 59 HB3 -0.19 0.03 0.27 -0.04 1.64 1.71 1cz3A1 LEU 59 HG -0.06 -0.06 -0.30 -0.04 1.64 1.17 1cz3A1 LEU 59 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 1cz3A1 LEU 59 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1cz3A1 ASN 60 H -0.08 0.80 0.38 -0.55 8.53 9.08 1cz3A1 ASN 60 HA -0.11 0.13 0.90 -0.75 4.76 4.93 1cz3A1 ASN 60 HB2 -0.16 0.02 0.31 -0.04 2.88 3.01 1cz3A1 ASN 60 HB3 -0.19 -0.10 -0.03 -0.04 2.79 2.43 1cz3A1 ASN 60 HD21 -0.01 0.27 0.04 -0.04 7.03 7.29 1cz3A1 ASN 60 HD22 -0.05 0.31 0.16 -0.04 7.74 8.12 1cz3A1 VAL 61 H -0.14 0.73 0.36 -0.55 8.24 8.64 1cz3A1 VAL 61 HA -0.15 0.27 1.04 -0.75 4.13 4.53 1cz3A1 VAL 61 HB -0.11 -0.02 0.21 -0.04 2.12 2.17 1cz3A1 VAL 61 HG13 -0.12 -0.03 -0.16 -0.04 0.97 0.63 1cz3A1 VAL 61 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.68 1cz3A1 VAL 62 H -0.30 0.72 0.32 -0.55 8.24 8.44 1cz3A1 VAL 62 HA -0.12 0.20 0.93 -0.75 4.13 4.39 1cz3A1 VAL 62 HB -0.46 -0.01 0.09 -0.04 2.12 1.68 1cz3A1 VAL 62 HG13 0.05 -0.00 -0.31 -0.04 0.97 0.67 1cz3A1 VAL 62 HG23 -0.84 0.02 -0.21 -0.04 0.95 -0.13 1cz3A1 LEU 63 H 0.01 0.67 0.38 -0.55 8.37 8.88 1cz3A1 LEU 63 HA 0.12 0.36 0.78 -0.75 4.35 4.86 1cz3A1 LEU 63 HB2 0.05 -0.03 0.19 -0.04 1.64 1.81 1cz3A1 LEU 63 HB3 0.08 -0.07 0.03 -0.04 1.64 1.64 1cz3A1 LEU 63 HG 0.12 0.08 -0.04 -0.04 1.64 1.76 1cz3A1 LEU 63 HD13 0.09 0.05 -0.15 -0.04 0.93 0.88 1cz3A1 LEU 63 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 1cz3A1 THR 64 H 0.10 0.70 0.24 -0.55 8.28 8.77 1cz3A1 THR 64 HA 0.06 -0.02 0.65 -0.75 4.39 4.34 1cz3A1 THR 64 HB 0.05 -0.09 -0.05 -0.04 4.32 4.19 1cz3A1 THR 64 HG23 0.14 -0.00 -0.15 -0.04 1.22 1.16 1cz3A1 ARG 65 H 0.03 0.10 0.13 -0.55 8.46 8.16 1cz3A1 ARG 65 HA -0.01 0.11 0.53 -0.75 4.34 4.22 1cz3A1 ARG 65 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 1cz3A1 ARG 65 HB3 -0.01 0.05 0.03 -0.04 1.80 1.84 1cz3A1 ARG 65 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 1cz3A1 ARG 65 HG3 0.02 -0.05 0.00 -0.04 1.67 1.59 1cz3A1 ARG 65 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1cz3A1 ARG 65 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 1cz3A1 ARG 66 H -0.00 -0.04 -0.19 -0.55 8.46 7.68 1cz3A1 ARG 66 HA -0.03 0.19 0.60 -0.75 4.34 4.35 1cz3A1 ARG 66 HB2 -0.02 -0.13 0.06 -0.04 1.90 1.78 1cz3A1 ARG 66 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.71 1cz3A1 ARG 66 HG2 -0.04 0.11 -0.07 -0.04 1.67 1.63 1cz3A1 ARG 66 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1cz3A1 ARG 66 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.08 1cz3A1 ARG 66 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1cz3A1 PRO 67 HA -0.05 0.05 0.36 -0.51 4.44 4.29 1cz3A1 PRO 67 HB2 -0.05 -0.03 0.13 -0.04 2.28 2.30 1cz3A1 PRO 67 HB3 -0.05 0.04 0.07 -0.04 2.02 2.03 1cz3A1 PRO 67 HG2 -0.05 -0.00 0.11 -0.04 2.03 2.05 1cz3A1 PRO 67 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 1cz3A1 PRO 67 HD2 -0.04 0.02 0.21 -0.04 3.68 3.83 1cz3A1 PRO 67 HD3 -0.04 0.40 0.39 -0.04 3.65 4.36 1cz3A1 LYS 68 H -0.05 0.21 0.23 -0.55 8.42 8.27 1cz3A1 LYS 68 HA -0.17 0.12 0.92 -0.75 4.32 4.44 1cz3A1 LYS 68 HB2 -0.35 0.05 -0.06 -0.04 1.87 1.47 1cz3A1 LYS 68 HB3 -0.72 -0.05 0.06 -0.04 1.79 1.04 1cz3A1 LYS 68 HG2 -0.75 0.16 -0.17 -0.04 1.46 0.66 1cz3A1 LYS 68 HG3 -0.37 -0.04 0.06 -0.04 1.46 1.07 1cz3A1 LYS 68 HD2 -2.40 -0.03 -0.08 -0.04 1.69 -0.86 1cz3A1 LYS 68 HD3 -0.64 0.01 -0.04 -0.04 1.68 0.96 1cz3A1 LYS 68 HE2 -0.33 0.02 -0.05 -0.04 2.99 2.59 1cz3A1 LYS 68 HE3 -0.21 -0.05 -0.04 -0.04 2.99 2.65 1cz3A1 THR 69 H -0.11 0.12 0.13 -0.55 8.28 7.88 1cz3A1 THR 69 HA 0.03 0.17 0.78 -0.75 4.39 4.62 1cz3A1 THR 69 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 1cz3A1 THR 69 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1cz3A1 SER 70 H 0.10 0.27 0.21 -0.55 8.46 8.49 1cz3A1 SER 70 HA 0.16 0.12 0.93 -0.75 4.49 4.95 1cz3A1 SER 70 HB2 0.38 -0.03 -0.10 -0.04 3.95 4.16 1cz3A1 SER 70 HB3 0.15 0.07 0.11 -0.04 3.93 4.22 1cz3A1 ASN 71 H 0.08 0.11 0.17 -0.55 8.53 8.35 1cz3A1 ASN 71 HA 0.04 0.17 0.69 -0.75 4.76 4.91 1cz3A1 ASN 71 HB2 0.05 -0.01 0.08 -0.04 2.88 2.95 1cz3A1 ASN 71 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 1cz3A1 ASN 71 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 1cz3A1 ASN 71 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1cz3A1 ASN 72 H 0.07 -0.03 0.04 -0.55 8.53 8.06 1cz3A1 ASN 72 HA 0.03 0.18 0.59 -0.75 4.76 4.81 1cz3A1 ASN 72 HB2 0.06 -0.01 0.12 -0.04 2.88 3.00 1cz3A1 ASN 72 HB3 0.03 0.01 0.14 -0.04 2.79 2.93 1cz3A1 ASN 72 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 1cz3A1 ASN 72 HD22 0.05 0.01 0.00 -0.04 7.74 7.76 1cz3A1 PRO 73 HA 0.03 0.13 0.40 -0.51 4.44 4.50 1cz3A1 PRO 73 HB2 0.02 -0.00 0.01 -0.04 2.28 2.28 1cz3A1 PRO 73 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1cz3A1 PRO 73 HG2 0.02 0.00 0.10 -0.04 2.03 2.12 1cz3A1 PRO 73 HG3 0.03 0.10 0.10 -0.04 2.03 2.21 1cz3A1 PRO 73 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 1cz3A1 PRO 73 HD3 0.03 0.37 0.47 -0.04 3.65 4.48 1cz3A1 SER 74 H 0.01 0.01 -0.44 -0.55 8.46 7.50 1cz3A1 SER 74 HA 0.01 0.25 0.88 -0.75 4.49 4.88 1cz3A1 SER 74 HB2 -0.00 0.18 0.09 -0.04 3.95 4.18 1cz3A1 SER 74 HB3 0.01 -0.02 -0.07 -0.04 3.93 3.82 1cz3A1 LEU 75 H -0.02 0.55 -0.31 -0.55 8.37 8.04 1cz3A1 LEU 75 HA -0.19 0.22 0.97 -0.75 4.35 4.59 1cz3A1 LEU 75 HB2 -0.08 -0.03 -0.06 -0.04 1.64 1.43 1cz3A1 LEU 75 HB3 -0.05 -0.03 0.15 -0.04 1.64 1.68 1cz3A1 LEU 75 HG -0.52 -0.02 -0.33 -0.04 1.64 0.73 1cz3A1 LEU 75 HD13 -0.76 0.02 -0.08 -0.04 0.93 0.07 1cz3A1 LEU 75 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.85 1cz3A1 VAL 76 H -0.26 0.75 0.28 -0.55 8.24 8.47 1cz3A1 VAL 76 HA -0.06 0.18 0.97 -0.75 4.13 4.47 1cz3A1 VAL 76 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1cz3A1 VAL 76 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1cz3A1 VAL 76 HG23 0.09 0.01 -0.24 -0.04 0.95 0.77 1cz3A1 PHE 77 H 0.10 0.26 0.09 -0.55 8.34 8.25 1cz3A1 PHE 77 HA -0.06 0.14 0.84 -0.75 4.62 4.78 1cz3A1 PHE 77 HB2 -0.05 0.20 0.22 -0.04 3.15 3.49 1cz3A1 PHE 77 HB3 -0.04 -0.01 0.04 -0.04 3.06 3.00 1cz3A1 PHE 77 HD2 -0.06 0.02 -0.19 -0.04 7.28 7.01 1cz3A1 PHE 77 HE2 -0.04 -0.03 -0.14 -0.04 7.38 7.13 1cz3A1 PHE 77 HZ 0.06 0.02 -0.11 -0.04 7.32 7.25 1cz3A1 PHE 78 H 0.13 0.63 0.19 -0.55 8.34 8.73 1cz3A1 PHE 78 HA -0.10 0.13 0.83 -0.75 4.62 4.72 1cz3A1 PHE 78 HB2 -0.18 0.02 -0.17 -0.04 3.15 2.78 1cz3A1 PHE 78 HB3 -0.08 -0.05 -0.06 -0.04 3.06 2.84 1cz3A1 PHE 78 HD2 -0.37 -0.02 -0.31 -0.04 7.28 6.53 1cz3A1 PHE 78 HE2 -0.42 -0.07 -0.21 -0.04 7.38 6.64 1cz3A1 PHE 78 HZ -0.05 0.02 -0.26 -0.04 7.32 6.99 1cz3A1 ASN 79 H -0.42 0.22 0.11 -0.55 8.53 7.89 1cz3A1 ASN 79 HA -0.03 0.21 0.82 -0.75 4.76 5.00 1cz3A1 ASN 79 HB2 -0.08 0.08 -0.06 -0.04 2.88 2.78 1cz3A1 ASN 79 HB3 -0.19 -0.05 0.19 -0.04 2.79 2.70 1cz3A1 ASN 79 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.87 1cz3A1 ASN 79 HD22 -0.12 -0.03 0.04 -0.04 7.74 7.59 1cz3A1 GLY 80 H 0.08 0.39 0.14 -0.55 8.43 8.49 1cz3A1 GLY 80 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1cz3A1 GLY 80 HA3 0.15 0.07 0.31 -0.51 4.01 4.03 1cz3A1 SER 81 H 0.07 0.09 0.13 -0.55 8.46 8.20 1cz3A1 SER 81 HA 0.00 0.21 0.65 -0.75 4.49 4.59 1cz3A1 SER 81 HB2 -0.05 0.09 0.16 -0.04 3.95 4.11 1cz3A1 SER 81 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 1cz3A1 PRO 82 HA -0.40 0.09 0.38 -0.51 4.44 4.00 1cz3A1 PRO 82 HB2 -0.52 0.04 0.08 -0.04 2.28 1.84 1cz3A1 PRO 82 HB3 -1.96 0.10 0.03 -0.04 2.02 0.16 1cz3A1 PRO 82 HG2 -0.35 0.13 -0.13 -0.04 2.03 1.63 1cz3A1 PRO 82 HG3 -0.45 0.04 -0.00 -0.04 2.03 1.58 1cz3A1 PRO 82 HD2 -0.15 0.13 0.20 -0.04 3.68 3.82 1cz3A1 PRO 82 HD3 -0.09 0.15 0.17 -0.04 3.65 3.83 1cz3A1 ALA 83 H -0.14 0.12 -0.15 -0.55 8.40 7.68 1cz3A1 ALA 83 HA -0.06 0.15 0.35 -0.75 4.34 4.03 1cz3A1 ALA 83 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1cz3A1 ASP 84 H 0.02 0.02 -0.32 -0.55 8.40 7.58 1cz3A1 ASP 84 HA 0.11 0.08 0.36 -0.75 4.63 4.42 1cz3A1 ASP 84 HB2 0.25 0.14 0.07 -0.04 2.71 3.13 1cz3A1 ASP 84 HB3 0.40 0.08 -0.07 -0.04 2.70 3.06 1cz3A1 VAL 85 H -0.00 0.46 -0.23 -0.55 8.24 7.92 1cz3A1 VAL 85 HA -0.74 0.02 0.28 -0.75 4.13 2.93 1cz3A1 VAL 85 HB 0.01 0.16 0.06 -0.04 2.12 2.31 1cz3A1 VAL 85 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.63 1cz3A1 VAL 85 HG23 -0.17 0.03 -0.18 -0.04 0.95 0.58 1cz3A1 VAL 86 H 0.00 0.45 -0.25 -0.55 8.24 7.89 1cz3A1 VAL 86 HA 0.03 0.03 0.33 -0.75 4.13 3.76 1cz3A1 VAL 86 HB 0.03 0.07 0.11 -0.04 2.12 2.28 1cz3A1 VAL 86 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 1cz3A1 VAL 86 HG23 0.16 0.01 -0.06 -0.04 0.95 1.02 1cz3A1 LYS 87 H 0.04 0.52 -0.10 -0.55 8.42 8.32 1cz3A1 LYS 87 HA 0.04 0.05 0.39 -0.75 4.32 4.05 1cz3A1 LYS 87 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 1cz3A1 LYS 87 HB3 0.10 0.06 0.12 -0.04 1.79 2.03 1cz3A1 LYS 87 HG2 0.08 -0.00 -0.09 -0.04 1.46 1.41 1cz3A1 LYS 87 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 1cz3A1 LYS 87 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.66 1cz3A1 LYS 87 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 1cz3A1 LYS 87 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.94 1cz3A1 LYS 87 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 1cz3A1 PHE 88 H 0.14 0.48 -0.35 -0.55 8.34 8.05 1cz3A1 PHE 88 HA 0.05 0.01 0.41 -0.75 4.62 4.34 1cz3A1 PHE 88 HB2 0.09 -0.05 0.01 -0.04 3.15 3.16 1cz3A1 PHE 88 HB3 -0.33 0.15 0.12 -0.04 3.06 2.97 1cz3A1 PHE 88 HD2 -0.09 0.00 -0.06 -0.04 7.28 7.09 1cz3A1 PHE 88 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 1cz3A1 PHE 88 HZ 0.07 0.01 -0.08 -0.04 7.32 7.28 1cz3A1 LEU 89 H -0.04 0.48 -0.11 -0.55 8.37 8.15 1cz3A1 LEU 89 HA -0.34 0.04 0.46 -0.75 4.35 3.76 1cz3A1 LEU 89 HB2 -0.07 0.09 0.09 -0.04 1.64 1.71 1cz3A1 LEU 89 HB3 -0.11 0.02 -0.06 -0.04 1.64 1.45 1cz3A1 LEU 89 HG -0.08 0.01 -0.03 -0.04 1.64 1.50 1cz3A1 LEU 89 HD13 -0.17 -0.02 -0.11 -0.04 0.93 0.59 1cz3A1 LEU 89 HD23 -0.48 0.00 -0.04 -0.04 0.89 0.33 1cz3A1 GLU 90 H -0.01 0.60 -0.12 -0.55 8.60 8.52 1cz3A1 GLU 90 HA 0.02 0.25 0.37 -0.75 4.29 4.17 1cz3A1 GLU 90 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 1cz3A1 GLU 90 HB3 0.00 -0.07 -0.03 -0.04 1.99 1.85 1cz3A1 GLU 90 HG2 0.02 0.13 0.01 -0.04 2.34 2.46 1cz3A1 GLU 90 HG3 0.02 0.08 -0.01 -0.04 2.34 2.38 1cz3A1 GLY 91 H -0.04 0.44 -0.31 -0.55 8.43 7.98 1cz3A1 GLY 91 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.80 1cz3A1 GLY 91 HA3 -0.03 0.03 0.30 -0.51 4.01 3.80 1cz3A1 LYS 92 H -0.12 0.31 -0.65 -0.55 8.42 7.41 1cz3A1 LYS 92 HA -0.11 0.08 0.67 -0.75 4.32 4.21 1cz3A1 LYS 92 HB2 -0.03 0.12 0.15 -0.04 1.87 2.07 1cz3A1 LYS 92 HB3 -0.05 -0.06 0.18 -0.04 1.79 1.82 1cz3A1 LYS 92 HG2 -0.11 -0.05 0.02 -0.04 1.46 1.28 1cz3A1 LYS 92 HG3 -0.34 0.04 -0.05 -0.04 1.46 1.07 1cz3A1 LYS 92 HD2 -0.98 0.01 -0.06 -0.04 1.69 0.62 1cz3A1 LYS 92 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1cz3A1 LYS 92 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1cz3A1 LYS 92 HE3 0.21 -0.03 -0.04 -0.04 2.99 3.08 1cz3A1 GLY 93 H -0.08 0.65 -0.42 -0.55 8.43 8.04 1cz3A1 GLY 93 HA2 -0.10 -0.02 0.29 -0.51 4.01 3.66 1cz3A1 GLY 93 HA3 -0.21 0.06 0.64 -0.51 4.01 3.99 1cz3A1 TYR 94 H -0.04 0.33 -0.20 -0.55 8.29 7.83 1cz3A1 TYR 94 HA -0.05 -0.00 0.49 -0.75 4.56 4.24 1cz3A1 TYR 94 HB2 -0.09 -0.03 -0.14 -0.04 3.06 2.76 1cz3A1 TYR 94 HB3 -0.06 0.17 -0.04 -0.04 2.98 3.01 1cz3A1 TYR 94 HD2 -0.11 0.14 0.08 -0.04 7.15 7.21 1cz3A1 TYR 94 HE2 -0.10 -0.01 0.03 -0.04 6.85 6.73 1cz3A1 GLU 95 H 0.05 0.13 0.27 -0.55 8.60 8.50 1cz3A1 GLU 95 HA 0.02 0.15 0.61 -0.75 4.29 4.31 1cz3A1 GLU 95 HB2 0.01 0.05 0.20 -0.04 2.09 2.30 1cz3A1 GLU 95 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.93 1cz3A1 GLU 95 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 1cz3A1 GLU 95 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 1cz3A1 ARG 96 H 0.08 0.14 0.09 -0.55 8.46 8.22 1cz3A1 ARG 96 HA 0.01 0.28 0.94 -0.75 4.34 4.82 1cz3A1 ARG 96 HB2 0.02 0.02 0.07 -0.04 1.90 1.98 1cz3A1 ARG 96 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.68 1cz3A1 ARG 96 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 1cz3A1 ARG 96 HG3 0.02 -0.05 -0.30 -0.04 1.67 1.31 1cz3A1 ARG 96 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 1cz3A1 ARG 96 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 1cz3A1 VAL 97 H -0.03 0.54 0.25 -0.55 8.24 8.45 1cz3A1 VAL 97 HA -0.11 0.18 0.77 -0.75 4.13 4.22 1cz3A1 VAL 97 HB 0.00 -0.05 0.01 -0.04 2.12 2.05 1cz3A1 VAL 97 HG13 -0.05 -0.03 -0.31 -0.04 0.97 0.54 1cz3A1 VAL 97 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.60 1cz3A1 ALA 98 H -0.13 0.25 -0.03 -0.55 8.40 7.94 1cz3A1 ALA 98 HA -0.11 0.34 1.07 -0.75 4.34 4.89 1cz3A1 ALA 98 HB3 -0.13 0.08 0.11 -0.04 1.41 1.42 1cz3A1 VAL 99 H -0.04 0.67 0.34 -0.55 8.24 8.66 1cz3A1 VAL 99 HA -0.24 0.14 0.93 -0.75 4.13 4.21 1cz3A1 VAL 99 HB -0.26 -0.01 0.15 -0.04 2.12 1.96 1cz3A1 VAL 99 HG13 -0.73 -0.03 -0.09 -0.04 0.97 0.08 1cz3A1 VAL 99 HG23 -0.69 0.03 -0.13 -0.04 0.95 0.12 1cz3A1 ILE 100 H -0.13 0.55 0.39 -0.55 8.25 8.50 1cz3A1 ILE 100 HA 0.17 0.36 1.14 -0.75 4.18 5.10 1cz3A1 ILE 100 HB 0.26 0.00 0.21 -0.04 1.89 2.33 1cz3A1 ILE 100 HG12 -0.01 0.09 0.00 -0.04 1.49 1.54 1cz3A1 ILE 100 HG13 0.00 -0.09 -0.23 -0.04 1.21 0.85 1cz3A1 ILE 100 HG23 0.13 0.02 -0.06 -0.04 0.93 0.98 1cz3A1 ILE 100 HD13 0.17 0.00 -0.07 -0.04 0.88 0.93 1cz3A1 GLY 101 H -0.54 0.12 0.12 -0.55 8.43 7.59 1cz3A1 GLY 101 HA2 -1.54 0.08 0.24 -0.51 4.01 2.28 1cz3A1 GLY 101 HA3 -0.24 0.31 1.22 -0.51 4.01 4.79 1cz3A1 GLY 102 H -0.15 0.26 0.08 -0.55 8.43 8.08 1cz3A1 GLY 102 HA2 -0.01 0.06 0.45 -0.51 4.01 4.01 1cz3A1 GLY 102 HA3 -0.09 0.02 0.84 -0.51 4.01 4.28 1cz3A1 LYS 103 H 0.10 0.17 0.16 -0.55 8.42 8.30 1cz3A1 LYS 103 HA 0.36 0.44 0.51 -0.75 4.32 4.87 1cz3A1 LYS 103 HB2 0.16 0.13 0.09 -0.04 1.87 2.21 1cz3A1 LYS 103 HB3 0.11 -0.14 0.13 -0.04 1.79 1.85 1cz3A1 LYS 103 HG2 0.16 -0.08 -0.22 -0.04 1.46 1.28 1cz3A1 LYS 103 HG3 0.22 0.02 -0.20 -0.04 1.46 1.45 1cz3A1 LYS 103 HD2 0.10 -0.01 -0.21 -0.04 1.69 1.53 1cz3A1 LYS 103 HD3 0.10 0.18 -0.05 -0.04 1.68 1.88 1cz3A1 LYS 103 HE2 0.06 0.02 0.01 -0.04 2.99 3.05 1cz3A1 LYS 103 HE3 0.08 -0.09 0.01 -0.04 2.99 2.95 1cz3A1 THR 104 H 0.07 0.01 -0.13 -0.55 8.28 7.68 1cz3A1 THR 104 HA 0.09 0.10 0.34 -0.75 4.39 4.17 1cz3A1 THR 104 HB 0.03 -0.09 0.09 -0.04 4.32 4.31 1cz3A1 THR 104 HG23 0.05 0.03 -0.06 -0.04 1.22 1.20 1cz3A1 VAL 105 H -0.05 0.05 -0.20 -0.55 8.24 7.48 1cz3A1 VAL 105 HA 0.09 0.06 0.42 -0.75 4.13 3.95 1cz3A1 VAL 105 HB -0.33 0.16 -0.02 -0.04 2.12 1.89 1cz3A1 VAL 105 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.69 1cz3A1 VAL 105 HG23 -0.02 -0.05 -0.02 -0.04 0.95 0.82 1cz3A1 PHE 106 H -0.13 0.50 -0.19 -0.55 8.34 7.96 1cz3A1 PHE 106 HA -0.33 0.04 0.41 -0.75 4.62 3.99 1cz3A1 PHE 106 HB2 0.17 0.19 0.22 -0.04 3.15 3.69 1cz3A1 PHE 106 HB3 0.15 -0.02 -0.05 -0.04 3.06 3.09 1cz3A1 PHE 106 HD2 -0.68 0.08 -0.03 -0.04 7.28 6.60 1cz3A1 PHE 106 HE2 -0.24 0.07 -0.08 -0.04 7.38 7.08 1cz3A1 PHE 106 HZ -0.06 0.23 -0.34 -0.04 7.32 7.11 1cz3A1 THR 107 H 0.25 0.66 -0.01 -0.55 8.28 8.62 1cz3A1 THR 107 HA 0.10 0.04 0.38 -0.75 4.39 4.16 1cz3A1 THR 107 HB 0.14 0.09 0.16 -0.04 4.32 4.67 1cz3A1 THR 107 HG23 0.15 0.03 -0.07 -0.04 1.22 1.29 1cz3A1 GLU 108 H 0.12 0.46 -0.19 -0.55 8.60 8.45 1cz3A1 GLU 108 HA 0.01 0.03 0.46 -0.75 4.29 4.04 1cz3A1 GLU 108 HB2 0.11 0.10 0.16 -0.04 2.09 2.41 1cz3A1 GLU 108 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.87 1cz3A1 GLU 108 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1cz3A1 GLU 108 HG3 0.06 0.14 0.08 -0.04 2.34 2.58 1cz3A1 PHE 109 H 0.37 0.53 -0.11 -0.55 8.34 8.58 1cz3A1 PHE 109 HA 0.05 -0.02 0.53 -0.75 4.62 4.43 1cz3A1 PHE 109 HB2 0.23 0.07 0.18 -0.04 3.15 3.60 1cz3A1 PHE 109 HB3 0.38 0.17 -0.01 -0.04 3.06 3.56 1cz3A1 PHE 109 HD2 0.07 0.29 0.07 -0.04 7.28 7.67 1cz3A1 PHE 109 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1cz3A1 PHE 109 HZ -0.03 0.01 -0.06 -0.04 7.32 7.20 1cz3A1 LEU 110 H 0.13 0.61 -0.16 -0.55 8.37 8.41 1cz3A1 LEU 110 HA -0.22 0.04 0.29 -0.75 4.35 3.70 1cz3A1 LEU 110 HB2 -0.48 0.09 0.08 -0.04 1.64 1.30 1cz3A1 LEU 110 HB3 -1.09 -0.03 -0.11 -0.04 1.64 0.38 1cz3A1 LEU 110 HG 0.23 0.08 -0.05 -0.04 1.64 1.86 1cz3A1 LEU 110 HD13 -0.51 -0.03 -0.21 -0.04 0.93 0.13 1cz3A1 LEU 110 HD23 -0.47 -0.01 -0.14 -0.04 0.89 0.22 1cz3A1 ARG 111 H -0.18 0.47 -0.13 -0.55 8.46 8.06 1cz3A1 ARG 111 HA -0.23 0.06 0.40 -0.75 4.34 3.82 1cz3A1 ARG 111 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 1cz3A1 ARG 111 HB3 -0.04 -0.05 0.01 -0.04 1.80 1.68 1cz3A1 ARG 111 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.63 1cz3A1 ARG 111 HG3 -0.07 0.20 0.08 -0.04 1.67 1.84 1cz3A1 ARG 111 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 1cz3A1 ARG 111 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 1cz3A1 GLU 112 H -0.07 0.33 -0.36 -0.55 8.60 7.95 1cz3A1 GLU 112 HA -0.04 0.08 0.59 -0.75 4.29 4.17 1cz3A1 GLU 112 HB2 -0.12 0.09 0.14 -0.04 2.09 2.15 1cz3A1 GLU 112 HB3 -0.08 -0.05 0.14 -0.04 1.99 1.96 1cz3A1 GLU 112 HG2 -0.08 0.07 0.05 -0.04 2.34 2.34 1cz3A1 GLU 112 HG3 -0.12 -0.17 0.07 -0.04 2.34 2.07 1cz3A1 LYS 113 H -0.00 0.35 -0.86 -0.55 8.42 7.35 1cz3A1 LYS 113 HA 0.22 0.06 0.26 -0.75 4.32 4.11 1cz3A1 LYS 113 HB2 0.04 0.11 -0.15 -0.04 1.87 1.83 1cz3A1 LYS 113 HB3 0.14 -0.05 0.20 -0.04 1.79 2.04 1cz3A1 LYS 113 HG2 0.07 -0.01 0.02 -0.04 1.46 1.51 1cz3A1 LYS 113 HG3 0.03 0.13 -0.17 -0.04 1.46 1.41 1cz3A1 LYS 113 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 1cz3A1 LYS 113 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 1cz3A1 LYS 113 HE2 -0.07 -0.07 0.02 -0.04 2.99 2.82 1cz3A1 LYS 113 HE3 -0.17 -0.01 0.03 -0.04 2.99 2.81 1cz3A1 LEU 114 H 0.02 0.50 -0.35 -0.55 8.37 7.99 1cz3A1 LEU 114 HA 0.03 0.17 0.77 -0.75 4.35 4.55 1cz3A1 LEU 114 HB2 0.02 -0.03 0.13 -0.04 1.64 1.72 1cz3A1 LEU 114 HB3 0.21 -0.06 0.06 -0.04 1.64 1.81 1cz3A1 LEU 114 HG -0.03 0.19 -0.13 -0.04 1.64 1.63 1cz3A1 LEU 114 HD13 -0.17 -0.04 -0.14 -0.04 0.93 0.54 1cz3A1 LEU 114 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1cz3A1 VAL 115 H -0.08 0.46 -0.13 -0.55 8.24 7.95 1cz3A1 VAL 115 HA -0.19 0.05 0.48 -0.75 4.13 3.72 1cz3A1 VAL 115 HB -0.68 0.08 -0.22 -0.04 2.12 1.26 1cz3A1 VAL 115 HG13 -0.76 -0.01 -0.25 -0.04 0.97 -0.09 1cz3A1 VAL 115 HG23 -0.80 -0.02 -0.21 -0.04 0.95 -0.12 1cz3A1 ASP 116 H -0.14 0.63 0.38 -0.55 8.40 8.72 1cz3A1 ASP 116 HA -0.06 0.24 1.10 -0.75 4.63 5.15 1cz3A1 ASP 116 HB2 -0.03 0.00 0.11 -0.04 2.71 2.76 1cz3A1 ASP 116 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 1cz3A1 GLU 117 H -0.11 0.43 0.40 -0.55 8.60 8.78 1cz3A1 GLU 117 HA 0.05 0.20 0.92 -0.75 4.29 4.70 1cz3A1 GLU 117 HB2 0.03 -0.06 0.01 -0.04 2.09 2.02 1cz3A1 GLU 117 HB3 0.31 0.05 0.07 -0.04 1.99 2.38 1cz3A1 GLU 117 HG2 0.10 0.05 0.11 -0.04 2.34 2.56 1cz3A1 GLU 117 HG3 0.05 -0.08 -0.43 -0.04 2.34 1.84 1cz3A1 LEU 118 H 0.18 0.51 0.25 -0.55 8.37 8.76 1cz3A1 LEU 118 HA 0.11 0.19 1.06 -0.75 4.35 4.96 1cz3A1 LEU 118 HB2 0.18 -0.07 0.13 -0.04 1.64 1.84 1cz3A1 LEU 118 HB3 0.15 0.02 -0.05 -0.04 1.64 1.72 1cz3A1 LEU 118 HG -0.08 -0.01 -0.27 -0.04 1.64 1.24 1cz3A1 LEU 118 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.84 1cz3A1 LEU 118 HD23 -0.17 0.02 -0.10 -0.04 0.89 0.61 1cz3A1 PHE 119 H 0.25 0.88 0.29 -0.55 8.34 9.21 1cz3A1 PHE 119 HA -0.03 0.17 0.98 -0.75 4.62 4.97 1cz3A1 PHE 119 HB2 0.19 0.02 0.28 -0.04 3.15 3.60 1cz3A1 PHE 119 HB3 0.42 -0.03 0.06 -0.04 3.06 3.47 1cz3A1 PHE 119 HD2 0.12 -0.07 -0.37 -0.04 7.28 6.93 1cz3A1 PHE 119 HE2 0.05 0.01 -0.10 -0.04 7.38 7.30 1cz3A1 PHE 119 HZ 0.05 0.02 -0.09 -0.04 7.32 7.25 1cz3A1 VAL 120 H 0.05 0.69 0.28 -0.55 8.24 8.71 1cz3A1 VAL 120 HA 0.14 0.28 1.06 -0.75 4.13 4.86 1cz3A1 VAL 120 HB 0.14 -0.03 0.06 -0.04 2.12 2.26 1cz3A1 VAL 120 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.69 1cz3A1 VAL 120 HG23 0.11 0.00 -0.25 -0.04 0.95 0.77 1cz3A1 THR 121 H 0.16 0.68 0.47 -0.55 8.28 9.05 1cz3A1 THR 121 HA 0.22 0.34 1.23 -0.75 4.39 5.43 1cz3A1 THR 121 HB 0.16 -0.07 0.21 -0.04 4.32 4.59 1cz3A1 THR 121 HG23 0.13 -0.03 -0.19 -0.04 1.22 1.09 1cz3A1 VAL 122 H 0.11 0.71 0.37 -0.55 8.24 8.88 1cz3A1 VAL 122 HA 0.10 0.29 1.00 -0.75 4.13 4.76 1cz3A1 VAL 122 HB 0.05 -0.06 0.17 -0.04 2.12 2.24 1cz3A1 VAL 122 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 1cz3A1 VAL 122 HG23 0.06 0.01 -0.15 -0.04 0.95 0.84 1cz3A1 GLU 123 H 0.19 0.77 0.39 -0.55 8.60 9.40 1cz3A1 GLU 123 HA 0.15 0.05 0.75 -0.75 4.29 4.49 1cz3A1 GLU 123 HB2 0.54 -0.03 0.00 -0.04 2.09 2.56 1cz3A1 GLU 123 HB3 0.63 0.07 -0.02 -0.04 1.99 2.62 1cz3A1 GLU 123 HG2 0.33 0.01 -0.11 -0.04 2.34 2.53 1cz3A1 GLU 123 HG3 0.53 0.00 -0.11 -0.04 2.34 2.72 1cz3A1 PRO 124 HA -0.12 0.12 0.45 -0.51 4.44 4.38 1cz3A1 PRO 124 HB2 -0.23 0.04 0.16 -0.04 2.28 2.21 1cz3A1 PRO 124 HB3 -0.10 0.12 -0.03 -0.04 2.02 1.97 1cz3A1 PRO 124 HG2 -0.31 0.03 0.02 -0.04 2.03 1.73 1cz3A1 PRO 124 HG3 -0.09 -0.07 -0.22 -0.04 2.03 1.62 1cz3A1 PRO 124 HD2 0.04 0.05 0.16 -0.04 3.68 3.89 1cz3A1 PRO 124 HD3 0.00 0.14 0.01 -0.04 3.65 3.76 1cz3A1 TYR 125 H -0.10 0.58 0.39 -0.55 8.29 8.60 1cz3A1 TYR 125 HA -0.08 0.22 0.79 -0.75 4.56 4.73 1cz3A1 TYR 125 HB2 -0.83 -0.09 -0.11 -0.04 3.06 1.99 1cz3A1 TYR 125 HB3 -0.22 -0.02 -0.08 -0.04 2.98 2.62 1cz3A1 TYR 125 HD2 0.10 -0.03 -0.19 -0.04 7.15 6.99 1cz3A1 TYR 125 HE2 0.22 0.08 -0.05 -0.04 6.85 7.06 1cz3A1 VAL 126 H 0.04 0.32 0.07 -0.55 8.24 8.12 1cz3A1 VAL 126 HA -0.14 0.04 0.82 -0.75 4.13 4.10 1cz3A1 VAL 126 HB 0.01 0.01 0.16 -0.04 2.12 2.26 1cz3A1 VAL 126 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1cz3A1 VAL 126 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.79 1cz3A1 PHE 127 H -0.21 0.06 -0.01 -0.55 8.34 7.63 1cz3A1 PHE 127 HA -0.10 0.10 0.70 -0.75 4.62 4.57 1cz3A1 PHE 127 HB2 -0.18 -0.03 0.03 -0.04 3.15 2.93 1cz3A1 PHE 127 HB3 -0.19 0.17 0.02 -0.04 3.06 3.01 1cz3A1 PHE 127 HD2 -0.34 0.05 -0.14 -0.04 7.28 6.80 1cz3A1 PHE 127 HE2 -1.43 0.07 -0.17 -0.04 7.38 5.82 1cz3A1 PHE 127 HZ -1.03 0.03 -0.16 -0.04 7.32 6.12 1cz3A1 GLY 128 H 0.07 0.15 0.18 -0.55 8.43 8.28 1cz3A1 GLY 128 HA2 0.03 0.11 0.39 -0.51 4.01 4.02 1cz3A1 GLY 128 HA3 0.02 0.03 0.33 -0.51 4.01 3.87 1cz3A1 LYS 129 H -0.01 0.09 -0.13 -0.55 8.42 7.81 1cz3A1 LYS 129 HA -0.01 0.23 0.75 -0.75 4.32 4.53 1cz3A1 LYS 129 HB2 -0.06 -0.08 -0.07 -0.04 1.87 1.63 1cz3A1 LYS 129 HB3 -0.03 0.05 0.07 -0.04 1.79 1.84 1cz3A1 LYS 129 HG2 -0.01 0.20 -0.36 -0.04 1.46 1.24 1cz3A1 LYS 129 HG3 -0.03 -0.16 -0.26 -0.04 1.46 0.97 1cz3A1 LYS 129 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 1cz3A1 LYS 129 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 1cz3A1 LYS 129 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1cz3A1 LYS 129 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.96 1cz3A1 GLY 130 H -0.02 0.36 0.20 -0.55 8.43 8.42 1cz3A1 GLY 130 HA2 -0.08 -0.06 0.36 -0.51 4.01 3.72 1cz3A1 GLY 130 HA3 -0.08 0.17 0.66 -0.51 4.01 4.25 1cz3A1 ILE 131 H -0.01 0.46 0.27 -0.55 8.25 8.42 1cz3A1 ILE 131 HA 0.03 0.24 0.88 -0.75 4.18 4.58 1cz3A1 ILE 131 HB 0.07 -0.09 0.14 -0.04 1.89 1.96 1cz3A1 ILE 131 HG12 0.03 0.07 -0.04 -0.04 1.49 1.51 1cz3A1 ILE 131 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.97 1cz3A1 ILE 131 HG23 0.09 0.04 -0.06 -0.04 0.93 0.96 1cz3A1 ILE 131 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1cz3A1 PRO 132 HA 0.03 0.16 0.65 -0.51 4.44 4.77 1cz3A1 PRO 132 HB2 -0.10 0.09 0.08 -0.04 2.28 2.31 1cz3A1 PRO 132 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1cz3A1 PRO 132 HG2 0.04 -0.01 -0.03 -0.04 2.03 1.99 1cz3A1 PRO 132 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1cz3A1 PRO 132 HD2 0.04 0.01 0.26 -0.04 3.68 3.95 1cz3A1 PRO 132 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 1cz3A1 PHE 133 H 0.09 0.45 0.29 -0.55 8.34 8.61 1cz3A1 PHE 133 HA 0.09 -0.03 0.38 -0.75 4.62 4.30 1cz3A1 PHE 133 HB2 -0.08 0.14 0.16 -0.04 3.15 3.33 1cz3A1 PHE 133 HB3 -0.42 -0.02 0.13 -0.04 3.06 2.71 1cz3A1 PHE 133 HD2 0.05 -0.01 -0.00 -0.04 7.28 7.27 1cz3A1 PHE 133 HE2 -0.52 -0.01 -0.10 -0.04 7.38 6.71 1cz3A1 PHE 133 HZ 0.18 0.01 -0.12 -0.04 7.32 7.35 1cz3A1 PHE 134 H -0.41 0.22 -0.15 -0.55 8.34 7.45 1cz3A1 PHE 134 HA 0.18 0.08 0.62 -0.75 4.62 4.75 1cz3A1 PHE 134 HB2 0.13 0.05 0.03 -0.04 3.15 3.32 1cz3A1 PHE 134 HB3 -0.03 0.05 -0.24 -0.04 3.06 2.80 1cz3A1 PHE 134 HD2 -0.70 0.12 -0.51 -0.04 7.28 6.14 1cz3A1 PHE 134 HE2 -0.27 -0.01 -0.13 -0.04 7.38 6.93 1cz3A1 PHE 134 HZ -0.02 0.02 -0.08 -0.04 7.32 7.19 1cz3A1 ASP 135 H 0.33 0.12 0.11 -0.55 8.40 8.42 1cz3A1 ASP 135 HA 0.15 0.09 0.71 -0.75 4.63 4.83 1cz3A1 ASP 135 HB2 0.18 0.01 0.05 -0.04 2.71 2.92 1cz3A1 ASP 135 HB3 0.14 0.06 0.05 -0.04 2.70 2.91 1cz3A1 GLU 136 H 0.14 0.06 0.12 -0.55 8.60 8.38 1cz3A1 GLU 136 HA 0.20 0.04 0.34 -0.75 4.29 4.11 1cz3A1 GLU 136 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 1cz3A1 GLU 136 HB3 0.08 -0.06 0.15 -0.04 1.99 2.11 1cz3A1 GLU 136 HG2 0.06 -0.03 -0.36 -0.04 2.34 1.97 1cz3A1 GLU 136 HG3 0.01 0.10 -0.12 -0.04 2.34 2.29 1cz3A1 PHE 137 H -0.19 0.23 0.20 -0.55 8.34 8.03 1cz3A1 PHE 137 HA 0.04 0.10 0.68 -0.75 4.62 4.69 1cz3A1 PHE 137 HB2 0.01 -0.02 0.08 -0.04 3.15 3.18 1cz3A1 PHE 137 HB3 0.02 0.08 -0.12 -0.04 3.06 2.99 1cz3A1 PHE 137 HD2 -0.17 0.16 -0.31 -0.04 7.28 6.92 1cz3A1 PHE 137 HE2 -0.72 -0.04 -0.32 -0.04 7.38 6.26 1cz3A1 PHE 137 HZ 0.10 -0.05 -0.24 -0.04 7.32 7.09 1cz3A1 GLU 138 H 0.23 0.14 0.13 -0.55 8.60 8.55 1cz3A1 GLU 138 HA -0.01 0.06 0.65 -0.75 4.29 4.24 1cz3A1 GLU 138 HB2 0.08 0.03 0.16 -0.04 2.09 2.33 1cz3A1 GLU 138 HB3 0.04 0.01 0.04 -0.04 1.99 2.03 1cz3A1 GLU 138 HG2 0.07 -0.07 -0.00 -0.04 2.34 2.30 1cz3A1 GLU 138 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 1cz3A1 GLY 139 H -0.05 0.11 0.20 -0.55 8.43 8.15 1cz3A1 GLY 139 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 1cz3A1 GLY 139 HA3 -0.00 0.26 0.89 -0.51 4.01 4.65 1cz3A1 TYR 140 H -0.39 0.37 0.22 -0.55 8.29 7.94 1cz3A1 TYR 140 HA -0.05 0.11 0.52 -0.75 4.56 4.38 1cz3A1 TYR 140 HB2 -0.04 -0.01 0.06 -0.04 3.06 3.03 1cz3A1 TYR 140 HB3 -0.10 0.02 -0.29 -0.04 2.98 2.58 1cz3A1 TYR 140 HD2 -0.05 -0.02 -0.28 -0.04 7.15 6.76 1cz3A1 TYR 140 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 1cz3A1 PHE 141 H 0.33 0.19 0.08 -0.55 8.34 8.38 1cz3A1 PHE 141 HA -0.15 0.27 0.92 -0.75 4.62 4.91 1cz3A1 PHE 141 HB2 0.01 -0.09 0.02 -0.04 3.15 3.04 1cz3A1 PHE 141 HB3 -0.03 0.10 -0.07 -0.04 3.06 3.02 1cz3A1 PHE 141 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 1cz3A1 PHE 141 HE2 -0.16 0.02 -0.08 -0.04 7.38 7.12 1cz3A1 PHE 141 HZ -0.17 0.14 0.03 -0.04 7.32 7.28 1cz3A1 PRO 142 HA 0.18 0.04 0.63 -0.51 4.44 4.78 1cz3A1 PRO 142 HB2 0.12 0.04 0.05 -0.04 2.28 2.46 1cz3A1 PRO 142 HB3 0.28 -0.00 0.08 -0.04 2.02 2.33 1cz3A1 PRO 142 HG2 0.07 0.03 0.13 -0.04 2.03 2.22 1cz3A1 PRO 142 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1cz3A1 PRO 142 HD2 0.01 0.19 0.25 -0.04 3.68 4.09 1cz3A1 PRO 142 HD3 -0.24 0.13 0.08 -0.04 3.65 3.58 1cz3A1 LEU 143 H 0.08 0.12 0.20 -0.55 8.37 8.23 1cz3A1 LEU 143 HA 0.09 0.27 1.12 -0.75 4.35 5.08 1cz3A1 LEU 143 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.46 1cz3A1 LEU 143 HB3 0.10 -0.00 0.03 -0.04 1.64 1.73 1cz3A1 LEU 143 HG 0.03 0.06 -0.31 -0.04 1.64 1.37 1cz3A1 LEU 143 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.43 1cz3A1 LEU 143 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 1cz3A1 LYS 144 H 0.15 0.56 0.34 -0.55 8.42 8.92 1cz3A1 LYS 144 HA 0.10 0.10 0.76 -0.75 4.32 4.52 1cz3A1 LYS 144 HB2 0.06 0.02 -0.12 -0.04 1.87 1.79 1cz3A1 LYS 144 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 1cz3A1 LYS 144 HG2 0.03 0.11 -0.16 -0.04 1.46 1.41 1cz3A1 LYS 144 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 1cz3A1 LYS 144 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.53 1cz3A1 LYS 144 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1cz3A1 LYS 144 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1cz3A1 LYS 144 HE3 0.04 -0.00 -0.12 -0.04 2.99 2.87 1cz3A1 LEU 145 H 0.07 0.15 0.13 -0.55 8.37 8.18 1cz3A1 LEU 145 HA -0.24 0.10 0.76 -0.75 4.35 4.22 1cz3A1 LEU 145 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.61 1cz3A1 LEU 145 HB3 -0.05 0.00 0.15 -0.04 1.64 1.70 1cz3A1 LEU 145 HG -0.21 -0.01 -0.32 -0.04 1.64 1.05 1cz3A1 LEU 145 HD13 -0.67 0.04 -0.02 -0.04 0.93 0.24 1cz3A1 LEU 145 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.67 1cz3A1 LEU 146 H -0.20 0.83 0.53 -0.55 8.37 8.98 1cz3A1 LEU 146 HA -0.06 0.13 0.75 -0.75 4.35 4.42 1cz3A1 LEU 146 HB2 -0.13 0.02 0.02 -0.04 1.64 1.51 1cz3A1 LEU 146 HB3 -0.07 -0.03 0.00 -0.04 1.64 1.50 1cz3A1 LEU 146 HG -0.00 -0.01 -0.13 -0.04 1.64 1.46 1cz3A1 LEU 146 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.69 1cz3A1 LEU 146 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 1cz3A1 GLU 147 H -0.27 0.29 0.28 -0.55 8.60 8.36 1cz3A1 GLU 147 HA -0.12 0.09 0.57 -0.75 4.29 4.07 1cz3A1 GLU 147 HB2 -0.11 0.23 -0.11 -0.04 2.09 2.06 1cz3A1 GLU 147 HB3 -0.21 -0.09 -0.15 -0.04 1.99 1.50 1cz3A1 GLU 147 HG2 -0.12 -0.01 -0.36 -0.04 2.34 1.82 1cz3A1 GLU 147 HG3 -0.06 0.03 0.03 -0.04 2.34 2.30 1cz3A1 MET 148 H -0.10 0.32 0.24 -0.55 8.47 8.38 1cz3A1 MET 148 HA -0.20 0.30 1.05 -0.75 4.52 4.92 1cz3A1 MET 148 HB2 -0.09 0.00 0.07 -0.04 2.15 2.09 1cz3A1 MET 148 HB3 -0.14 -0.03 -0.10 -0.04 2.03 1.72 1cz3A1 MET 148 HG2 -0.06 -0.02 0.10 -0.04 2.63 2.60 1cz3A1 MET 148 HG3 -0.04 -0.01 -0.19 -0.04 2.56 2.28 1cz3A1 MET 148 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.98 1cz3A1 ARG 149 H -0.02 0.50 0.31 -0.55 8.46 8.69 1cz3A1 ARG 149 HA 0.02 0.06 0.71 -0.75 4.34 4.37 1cz3A1 ARG 149 HB2 0.06 0.10 -0.20 -0.04 1.90 1.82 1cz3A1 ARG 149 HB3 0.22 -0.01 -0.04 -0.04 1.80 1.93 1cz3A1 ARG 149 HG2 0.08 -0.04 -0.35 -0.04 1.67 1.31 1cz3A1 ARG 149 HG3 0.04 0.03 -0.02 -0.04 1.67 1.69 1cz3A1 ARG 149 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1cz3A1 ARG 149 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 1cz3A1 ARG 150 H 0.02 0.18 0.14 -0.55 8.46 8.25 1cz3A1 ARG 150 HA 0.04 0.15 0.73 -0.75 4.34 4.50 1cz3A1 ARG 150 HB2 0.01 -0.02 0.11 -0.04 1.90 1.97 1cz3A1 ARG 150 HB3 0.02 -0.00 0.11 -0.04 1.80 1.88 1cz3A1 ARG 150 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1cz3A1 ARG 150 HG3 0.01 0.01 -0.02 -0.04 1.67 1.64 1cz3A1 ARG 150 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1cz3A1 ARG 150 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 1cz3A1 LEU 151 H 0.05 0.84 0.35 -0.55 8.37 9.07 1cz3A1 LEU 151 HA 0.03 0.19 0.67 -0.75 4.35 4.48 1cz3A1 LEU 151 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.61 1cz3A1 LEU 151 HB3 0.01 -0.13 -0.07 -0.04 1.64 1.42 1cz3A1 LEU 151 HG 0.10 0.09 -0.17 -0.04 1.64 1.62 1cz3A1 LEU 151 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.61 1cz3A1 LEU 151 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 1cz3A1 ASN 152 H 0.03 0.25 0.10 -0.55 8.53 8.37 1cz3A1 ASN 152 HA 0.03 0.23 0.55 -0.75 4.76 4.83 1cz3A1 ASN 152 HB2 0.04 -0.09 0.21 -0.04 2.88 3.00 1cz3A1 ASN 152 HB3 0.06 0.13 -0.00 -0.04 2.79 2.94 1cz3A1 ASN 152 HD21 0.06 0.03 0.04 -0.04 7.03 7.12 1cz3A1 ASN 152 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.75 1cz3A1 GLU 153 H 0.02 0.16 0.16 -0.55 8.60 8.40 1cz3A1 GLU 153 HA 0.01 0.18 0.42 -0.75 4.29 4.14 1cz3A1 GLU 153 HB2 0.01 0.02 0.12 -0.04 2.09 2.21 1cz3A1 GLU 153 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1cz3A1 GLU 153 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 1cz3A1 GLU 153 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 1cz3A1 ARG 154 H 0.01 -0.01 -0.03 -0.55 8.46 7.88 1cz3A1 ARG 154 HA -0.01 0.14 0.48 -0.75 4.34 4.19 1cz3A1 ARG 154 HB2 0.00 0.02 0.12 -0.04 1.90 2.01 1cz3A1 ARG 154 HB3 0.01 -0.14 0.10 -0.04 1.80 1.72 1cz3A1 ARG 154 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1cz3A1 ARG 154 HG3 -0.06 0.07 -0.09 -0.04 1.67 1.54 1cz3A1 ARG 154 HD2 -0.03 0.03 0.08 -0.04 3.22 3.26 1cz3A1 ARG 154 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1cz3A1 GLY 155 H 0.01 -0.07 -0.36 -0.55 8.43 7.46 1cz3A1 GLY 155 HA2 0.00 0.09 0.19 -0.51 4.01 3.79 1cz3A1 GLY 155 HA3 -0.02 0.27 0.98 -0.51 4.01 4.74 1cz3A1 THR 156 H 0.02 -0.13 0.07 -0.55 8.28 7.70 1cz3A1 THR 156 HA 0.05 0.24 0.62 -0.75 4.39 4.55 1cz3A1 THR 156 HB 0.05 -0.16 0.14 -0.04 4.32 4.31 1cz3A1 THR 156 HG23 0.08 0.01 -0.15 -0.04 1.22 1.12 1cz3A1 LEU 157 H 0.07 0.64 0.45 -0.55 8.37 8.98 1cz3A1 LEU 157 HA 0.07 0.19 1.14 -0.75 4.35 4.99 1cz3A1 LEU 157 HB2 0.04 0.04 0.23 -0.04 1.64 1.91 1cz3A1 LEU 157 HB3 0.03 -0.02 -0.08 -0.04 1.64 1.53 1cz3A1 LEU 157 HG 0.02 0.12 -0.05 -0.04 1.64 1.69 1cz3A1 LEU 157 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1cz3A1 LEU 157 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1cz3A1 PHE 158 H 0.14 0.86 0.42 -0.55 8.34 9.20 1cz3A1 PHE 158 HA 0.02 0.22 1.07 -0.75 4.62 5.17 1cz3A1 PHE 158 HB2 -0.00 -0.07 -0.05 -0.04 3.15 2.99 1cz3A1 PHE 158 HB3 -0.03 -0.01 0.13 -0.04 3.06 3.11 1cz3A1 PHE 158 HD2 -0.02 -0.02 -0.17 -0.04 7.28 7.03 1cz3A1 PHE 158 HE2 -0.04 0.00 -0.19 -0.04 7.38 7.11 1cz3A1 PHE 158 HZ -0.34 0.01 -0.12 -0.04 7.32 6.82 1cz3A1 LEU 159 H -0.30 0.87 0.39 -0.55 8.37 8.78 1cz3A1 LEU 159 HA -0.45 0.26 1.20 -0.75 4.35 4.61 1cz3A1 LEU 159 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 1cz3A1 LEU 159 HB3 -0.45 0.00 0.06 -0.04 1.64 1.21 1cz3A1 LEU 159 HG -0.06 -0.07 -0.36 -0.04 1.64 1.11 1cz3A1 LEU 159 HD13 0.09 -0.00 -0.08 -0.04 0.93 0.90 1cz3A1 LEU 159 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.70 1cz3A1 LYS 160 H -0.52 0.70 0.41 -0.55 8.42 8.45 1cz3A1 LYS 160 HA -0.30 0.27 1.16 -0.75 4.32 4.70 1cz3A1 LYS 160 HB2 -0.39 -0.06 0.19 -0.04 1.87 1.57 1cz3A1 LYS 160 HB3 -0.30 0.03 -0.02 -0.04 1.79 1.45 1cz3A1 LYS 160 HG2 -1.24 0.03 -0.04 -0.04 1.46 0.18 1cz3A1 LYS 160 HG3 -0.85 -0.03 -0.21 -0.04 1.46 0.33 1cz3A1 LYS 160 HD2 -0.29 -0.02 -0.11 -0.04 1.69 1.23 1cz3A1 LYS 160 HD3 -0.50 0.02 -0.09 -0.04 1.68 1.07 1cz3A1 LYS 160 HE2 -0.72 0.01 -0.09 -0.04 2.99 2.14 1cz3A1 LYS 160 HE3 -0.06 -0.02 -0.11 -0.04 2.99 2.76 1cz3A1 TYR 161 H 0.18 0.68 0.39 -0.55 8.29 8.99 1cz3A1 TYR 161 HA -0.02 0.18 1.31 -0.75 4.56 5.28 1cz3A1 TYR 161 HB2 0.03 -0.03 0.09 -0.04 3.06 3.10 1cz3A1 TYR 161 HB3 0.02 0.05 0.01 -0.04 2.98 3.01 1cz3A1 TYR 161 HD2 0.01 0.04 -0.24 -0.04 7.15 6.92 1cz3A1 TYR 161 HE2 -0.00 -0.00 -0.11 -0.04 6.85 6.70 1cz3A1 SER 162 H 0.15 0.69 0.44 -0.55 8.46 9.19 1cz3A1 SER 162 HA 0.08 0.24 1.12 -0.75 4.49 5.18 1cz3A1 SER 162 HB2 0.06 -0.03 0.00 -0.04 3.95 3.94 1cz3A1 SER 162 HB3 0.06 -0.05 0.08 -0.04 3.93 3.97 1cz3A1 VAL 163 H 0.02 0.72 0.31 -0.55 8.24 8.74 1cz3A1 VAL 163 HA 0.05 0.09 0.72 -0.75 4.13 4.24 1cz3A1 VAL 163 HB -0.02 0.05 0.26 -0.04 2.12 2.38 1cz3A1 VAL 163 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 1cz3A1 VAL 163 HG23 -0.14 -0.02 -0.27 -0.04 0.95 0.49 1cz3A1 GLU 164 H 0.08 0.52 0.17 -0.55 8.60 8.82 1cz3A1 GLU 164 HA 0.04 0.08 0.22 -0.75 4.29 3.89 1cz3A1 GLU 164 HB2 0.06 0.04 -0.00 -0.04 2.09 2.15 1cz3A1 GLU 164 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1cz3A1 GLU 164 HG2 0.05 -0.01 -0.21 -0.04 2.34 2.13 1cz3A1 GLU 164 HG3 0.07 -0.02 -0.46 -0.04 2.34 1.89