============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 11 1.040 73.229 7.681 -3.837 -99.200 -91.000 TRP6 11 1.020 72.140 8.585 -1.957 -99.200 -91.000 TYR 20 0.840 62.992 2.790 13.421 -99.200 -91.000 TRP 25 1.040 57.381 8.146 4.030 -99.200 -91.000 TRP6 25 1.020 58.223 8.273 1.820 -99.200 -91.000 PHE 41 1.000 65.899 7.598 -1.628 -99.200 -91.000 PHE 47 1.000 57.029 14.613 -8.753 -99.200 -91.000 TRP 54 1.040 68.876 22.951 -7.533 -99.200 -91.000 TRP6 54 1.020 70.082 21.306 -8.759 -99.200 -91.000 TYR 66 0.840 72.471 10.758 -16.207 -99.200 -91.000 TYR 77 0.840 80.208 0.568 -24.442 -99.200 -91.000 TYR 80 0.840 87.499 0.736 -27.655 -99.200 -91.000 TYR 81 0.840 83.938 -2.169 -26.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zx3A1 GLU 10 HA -0.06 -0.09 0.20 -0.75 4.29 3.59 1zx3A1 GLU 10 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 1zx3A1 GLU 10 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 1zx3A1 GLU 10 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 1zx3A1 GLU 10 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1zx3A1 VAL 11 H -0.15 0.09 0.03 -0.55 8.24 7.66 1zx3A1 VAL 11 HA -0.07 0.09 0.35 -0.75 4.13 3.75 1zx3A1 VAL 11 HB -0.46 -0.01 0.03 -0.04 2.12 1.65 1zx3A1 VAL 11 HG13 -0.63 -0.01 0.10 -0.04 0.97 0.38 1zx3A1 VAL 11 HG23 -0.13 0.02 -0.12 -0.04 0.95 0.67 1zx3A1 GLN 12 H 0.00 0.23 0.24 -0.55 8.47 8.40 1zx3A1 GLN 12 HA 0.02 -0.05 0.34 -0.75 4.36 3.92 1zx3A1 GLN 12 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 1zx3A1 GLN 12 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 1zx3A1 GLN 12 HG2 0.00 0.05 0.08 -0.04 2.40 2.49 1zx3A1 GLN 12 HG3 0.01 0.00 0.11 -0.04 2.39 2.46 1zx3A1 GLN 12 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1zx3A1 GLN 12 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1zx3A1 GLN 13 H 0.02 0.02 0.16 -0.55 8.47 8.12 1zx3A1 GLN 13 HA -0.12 0.15 0.59 -0.75 4.36 4.21 1zx3A1 GLN 13 HB2 -0.06 -0.01 -0.02 -0.04 2.15 2.02 1zx3A1 GLN 13 HB3 -0.22 0.07 0.10 -0.04 2.02 1.93 1zx3A1 GLN 13 HG2 0.10 0.05 0.06 -0.04 2.40 2.57 1zx3A1 GLN 13 HG3 0.02 -0.07 0.05 -0.04 2.39 2.36 1zx3A1 GLN 13 HE21 0.11 -0.03 0.01 -0.04 6.97 7.01 1zx3A1 GLN 13 HE22 0.14 -0.01 0.01 -0.04 7.69 7.78 1zx3A1 PRO 14 HA -0.09 0.02 0.66 -0.51 4.44 4.52 1zx3A1 PRO 14 HB2 -0.14 0.09 -0.05 -0.04 2.28 2.14 1zx3A1 PRO 14 HB3 -0.11 0.03 0.11 -0.04 2.02 2.01 1zx3A1 PRO 14 HG2 -0.26 0.01 0.04 -0.04 2.03 1.78 1zx3A1 PRO 14 HG3 -0.12 0.01 -0.21 -0.04 2.03 1.67 1zx3A1 PRO 14 HD2 -0.67 0.06 0.17 -0.04 3.68 3.20 1zx3A1 PRO 14 HD3 -0.46 0.22 0.13 -0.04 3.65 3.50 1zx3A1 ASP 15 H -0.05 0.02 0.08 -0.55 8.40 7.91 1zx3A1 ASP 15 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1zx3A1 ASP 15 HB2 0.09 -0.10 0.08 -0.04 2.71 2.74 1zx3A1 ASP 15 HB3 0.11 0.27 -0.05 -0.04 2.70 2.99 1zx3A1 PRO 16 HA -0.01 0.12 0.53 -0.51 4.44 4.57 1zx3A1 PRO 16 HB2 0.02 0.27 0.04 -0.04 2.28 2.57 1zx3A1 PRO 16 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 1zx3A1 PRO 16 HG2 0.03 0.08 -0.10 -0.04 2.03 2.00 1zx3A1 PRO 16 HG3 0.02 -0.03 0.04 -0.04 2.03 2.01 1zx3A1 PRO 16 HD2 0.04 0.00 0.12 -0.04 3.68 3.80 1zx3A1 PRO 16 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 1zx3A1 ARG 18 HA 0.04 -0.07 0.39 -0.75 4.34 3.94 1zx3A1 ARG 18 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 1zx3A1 ARG 18 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 1zx3A1 ARG 18 HG2 0.03 -0.01 0.05 -0.04 1.67 1.69 1zx3A1 ARG 18 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1zx3A1 ARG 18 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1zx3A1 ARG 18 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1zx3A1 LYS 19 H 0.06 0.15 0.10 -0.55 8.42 8.18 1zx3A1 LYS 19 HA 0.05 0.09 0.08 -0.75 4.32 3.79 1zx3A1 LYS 19 HB2 0.06 -0.11 0.18 -0.04 1.87 1.96 1zx3A1 LYS 19 HB3 0.05 0.19 0.06 -0.04 1.79 2.05 1zx3A1 LYS 19 HG2 0.08 -0.04 -0.17 -0.04 1.46 1.30 1zx3A1 LYS 19 HG3 0.12 0.07 -0.24 -0.04 1.46 1.37 1zx3A1 LYS 19 HD2 0.09 0.00 -0.03 -0.04 1.69 1.71 1zx3A1 LYS 19 HD3 0.06 0.01 -0.03 -0.04 1.68 1.69 1zx3A1 LYS 19 HE2 0.08 0.05 -0.05 -0.04 2.99 3.03 1zx3A1 LYS 19 HE3 0.09 -0.03 -0.07 -0.04 2.99 2.93 1zx3A1 ASN 20 H 0.06 0.14 0.11 -0.55 8.53 8.30 1zx3A1 ASN 20 HA 0.10 0.06 0.69 -0.75 4.76 4.86 1zx3A1 ASN 20 HB2 0.04 0.00 0.07 -0.04 2.88 2.95 1zx3A1 ASN 20 HB3 0.04 0.05 -0.02 -0.04 2.79 2.82 1zx3A1 ASN 20 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1zx3A1 ASN 20 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 1zx3A1 TRP 21 H 0.25 0.15 0.20 -0.55 7.97 8.02 1zx3A1 TRP 21 HA 0.02 0.18 0.85 -0.75 4.62 4.91 1zx3A1 TRP 21 HB2 0.05 0.04 -0.00 -0.04 3.23 3.28 1zx3A1 TRP 21 HB3 0.04 -0.05 0.08 -0.04 3.23 3.27 1zx3A1 TRP 21 HD1 0.02 0.04 0.05 -0.04 7.22 7.29 1zx3A1 TRP 21 HE1 0.02 0.02 0.01 -0.04 10.20 10.20 1zx3A1 TRP 21 HE3 0.03 -0.05 -0.12 -0.04 7.59 7.41 1zx3A1 TRP 21 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.39 1zx3A1 TRP 21 HZ3 0.10 -0.03 -0.09 -0.04 7.13 7.07 1zx3A1 TRP 21 HH2 0.07 0.00 -0.08 -0.04 7.19 7.15 1zx3A1 ILE 22 H -0.81 0.30 0.05 -0.55 8.25 7.25 1zx3A1 ILE 22 HA -0.38 0.22 0.77 -0.75 4.18 4.04 1zx3A1 ILE 22 HB -0.26 0.03 -0.00 -0.04 1.89 1.61 1zx3A1 ILE 22 HG12 -0.12 0.02 -0.15 -0.04 1.49 1.21 1zx3A1 ILE 22 HG13 -0.11 -0.10 -0.71 -0.04 1.21 0.25 1zx3A1 ILE 22 HG23 -0.20 0.03 -0.09 -0.04 0.93 0.63 1zx3A1 ILE 22 HD13 -0.07 0.00 -0.10 -0.04 0.88 0.68 1zx3A1 GLU 24 HA -0.11 -0.14 0.27 -0.75 4.29 3.55 1zx3A1 GLU 24 HB2 -0.09 0.03 0.09 -0.04 2.09 2.08 1zx3A1 GLU 24 HB3 -0.06 -0.00 -0.10 -0.04 1.99 1.78 1zx3A1 GLU 24 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.20 1zx3A1 GLU 24 HG3 -0.12 -0.05 -0.07 -0.04 2.34 2.07 1zx3A1 ASN 25 H -0.06 0.07 0.04 -0.55 8.53 8.03 1zx3A1 ASN 25 HA -0.03 -0.01 0.23 -0.75 4.76 4.19 1zx3A1 ASN 25 HB2 -0.03 -0.03 -0.13 -0.04 2.88 2.65 1zx3A1 ASN 25 HB3 -0.03 0.17 -0.21 -0.04 2.79 2.68 1zx3A1 ASN 25 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1zx3A1 ASN 25 HD22 -0.02 0.05 0.02 -0.04 7.74 7.76 1zx3A1 ASP 27 HA 0.00 -0.06 0.24 -0.75 4.63 4.06 1zx3A1 ASP 27 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 1zx3A1 ASP 27 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 1zx3A1 SER 28 H 0.01 0.16 0.12 -0.55 8.46 8.20 1zx3A1 SER 28 HA 0.03 0.10 0.54 -0.75 4.49 4.41 1zx3A1 SER 28 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1zx3A1 SER 28 HB3 0.01 0.04 0.04 -0.04 3.93 3.97 1zx3A1 GLY 29 H 0.01 0.14 -0.01 -0.55 8.43 8.02 1zx3A1 GLY 29 HA2 0.04 0.06 0.47 -0.51 4.01 4.07 1zx3A1 GLY 29 HA3 0.03 0.08 0.26 -0.51 4.01 3.87 1zx3A1 VAL 30 H 0.04 0.15 -0.34 -0.55 8.24 7.54 1zx3A1 VAL 30 HA 0.05 0.04 0.47 -0.75 4.13 3.95 1zx3A1 VAL 30 HB 0.03 0.19 0.06 -0.04 2.12 2.37 1zx3A1 VAL 30 HG13 0.03 -0.00 -0.03 -0.04 0.97 0.93 1zx3A1 VAL 30 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 1zx3A1 ILE 31 H 0.05 0.53 -0.01 -0.55 8.25 8.27 1zx3A1 ILE 31 HA 0.04 0.02 0.42 -0.75 4.18 3.91 1zx3A1 ILE 31 HB 0.05 0.05 0.24 -0.04 1.89 2.19 1zx3A1 ILE 31 HG12 0.00 -0.03 0.03 -0.04 1.49 1.44 1zx3A1 ILE 31 HG13 0.02 0.12 0.04 -0.04 1.21 1.35 1zx3A1 ILE 31 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1zx3A1 ILE 31 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 1zx3A1 TYR 32 H 0.18 0.66 -0.06 -0.55 8.29 8.52 1zx3A1 TYR 32 HA 0.02 -0.02 0.40 -0.75 4.56 4.21 1zx3A1 TYR 32 HB2 0.01 -0.01 0.10 -0.04 3.06 3.12 1zx3A1 TYR 32 HB3 0.02 0.13 0.17 -0.04 2.98 3.26 1zx3A1 TYR 32 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 1zx3A1 TYR 32 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 1zx3A1 LEU 33 H 0.19 0.66 0.01 -0.55 8.37 8.68 1zx3A1 LEU 33 HA 0.06 -0.02 0.51 -0.75 4.35 4.16 1zx3A1 LEU 33 HB2 0.09 0.16 0.27 -0.04 1.64 2.12 1zx3A1 LEU 33 HB3 0.05 0.06 0.06 -0.04 1.64 1.76 1zx3A1 LEU 33 HG 0.08 -0.02 0.03 -0.04 1.64 1.70 1zx3A1 LEU 33 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1zx3A1 LEU 33 HD23 0.06 -0.01 0.05 -0.04 0.89 0.95 1zx3A1 LEU 34 H 0.05 0.74 -0.17 -0.55 8.37 8.44 1zx3A1 LEU 34 HA 0.14 -0.01 0.43 -0.75 4.35 4.16 1zx3A1 LEU 34 HB2 0.06 0.00 0.09 -0.04 1.64 1.75 1zx3A1 LEU 34 HB3 0.05 0.13 0.20 -0.04 1.64 1.98 1zx3A1 LEU 34 HG 0.10 -0.04 -0.21 -0.04 1.64 1.45 1zx3A1 LEU 34 HD13 0.27 -0.02 0.02 -0.04 0.93 1.15 1zx3A1 LEU 34 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 1zx3A1 GLU 35 H 0.00 0.76 0.11 -0.55 8.60 8.94 1zx3A1 GLU 35 HA 0.01 -0.03 0.45 -0.75 4.29 3.97 1zx3A1 GLU 35 HB2 -0.11 0.04 0.04 -0.04 2.09 2.03 1zx3A1 GLU 35 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 1zx3A1 GLU 35 HG2 -0.00 0.24 0.17 -0.04 2.34 2.70 1zx3A1 GLU 35 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 1zx3A1 SER 36 H -0.17 0.63 -0.16 -0.55 8.46 8.21 1zx3A1 SER 36 HA -0.14 -0.01 0.53 -0.75 4.49 4.12 1zx3A1 SER 36 HB2 -0.10 0.24 0.21 -0.04 3.95 4.27 1zx3A1 SER 36 HB3 -0.05 -0.06 -0.07 -0.04 3.93 3.71 1zx3A1 TRP 37 H 0.21 0.60 -0.04 -0.55 7.97 8.20 1zx3A1 TRP 37 HA -0.03 0.01 0.45 -0.75 4.62 4.30 1zx3A1 TRP 37 HB2 -0.01 0.06 0.16 -0.04 3.23 3.40 1zx3A1 TRP 37 HB3 0.00 0.11 0.22 -0.04 3.23 3.52 1zx3A1 TRP 37 HD1 -0.00 -0.00 0.04 -0.04 7.22 7.21 1zx3A1 TRP 37 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 1zx3A1 TRP 37 HE3 0.06 0.06 -0.07 -0.04 7.59 7.60 1zx3A1 TRP 37 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1zx3A1 TRP 37 HZ3 0.10 -0.02 -0.11 -0.04 7.13 7.06 1zx3A1 TRP 37 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1zx3A1 LEU 38 H 0.20 0.61 -0.09 -0.55 8.37 8.54 1zx3A1 LEU 38 HA -0.28 -0.00 0.32 -0.75 4.35 3.63 1zx3A1 LEU 38 HB2 0.03 0.12 0.18 -0.04 1.64 1.94 1zx3A1 LEU 38 HB3 -0.00 -0.10 0.02 -0.04 1.64 1.52 1zx3A1 LEU 38 HG 0.37 0.23 0.08 -0.04 1.64 2.28 1zx3A1 LEU 38 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.81 1zx3A1 LEU 38 HD23 0.33 -0.02 -0.03 -0.04 0.89 1.13 1zx3A1 LYS 39 H -0.06 0.61 -0.08 -0.55 8.42 8.33 1zx3A1 LYS 39 HA -0.08 -0.03 0.41 -0.75 4.32 3.86 1zx3A1 LYS 39 HB2 -0.06 0.12 0.19 -0.04 1.87 2.08 1zx3A1 LYS 39 HB3 -0.07 0.09 0.16 -0.04 1.79 1.93 1zx3A1 LYS 39 HG2 -0.06 -0.02 -0.05 -0.04 1.46 1.29 1zx3A1 LYS 39 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1zx3A1 LYS 39 HD2 -0.05 0.00 0.00 -0.04 1.69 1.60 1zx3A1 LYS 39 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 1zx3A1 LYS 39 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1zx3A1 LYS 39 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 1zx3A1 ALA 40 H -0.14 0.63 -0.18 -0.55 8.40 8.16 1zx3A1 ALA 40 HA -0.11 -0.01 0.45 -0.75 4.34 3.92 1zx3A1 ALA 40 HB3 -0.14 0.03 0.13 -0.04 1.41 1.38 1zx3A1 LYS 41 H -0.46 0.66 -0.00 -0.55 8.42 8.07 1zx3A1 LYS 41 HA -0.33 0.01 0.34 -0.75 4.32 3.59 1zx3A1 LYS 41 HB2 -0.84 0.08 0.17 -0.04 1.87 1.24 1zx3A1 LYS 41 HB3 -0.54 -0.06 -0.01 -0.04 1.79 1.14 1zx3A1 LYS 41 HG2 -1.14 0.03 0.04 -0.04 1.46 0.35 1zx3A1 LYS 41 HG3 -2.24 -0.05 -0.03 -0.04 1.46 -0.90 1zx3A1 LYS 41 HD2 -0.34 -0.02 0.00 -0.04 1.69 1.29 1zx3A1 LYS 41 HD3 -0.32 -0.00 0.07 -0.04 1.68 1.38 1zx3A1 LYS 41 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1zx3A1 LYS 41 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.86 1zx3A1 SER 42 H -0.21 0.68 -0.13 -0.55 8.46 8.26 1zx3A1 SER 42 HA -0.11 0.02 0.52 -0.75 4.49 4.16 1zx3A1 SER 42 HB2 -0.09 -0.05 0.02 -0.04 3.95 3.79 1zx3A1 SER 42 HB3 -0.10 0.13 0.13 -0.04 3.93 4.04 1zx3A1 GLN 43 H -0.11 0.57 -0.08 -0.55 8.47 8.30 1zx3A1 GLN 43 HA -0.06 0.03 0.74 -0.75 4.36 4.31 1zx3A1 GLN 43 HB2 -0.08 0.16 0.27 -0.04 2.15 2.45 1zx3A1 GLN 43 HB3 -0.06 -0.04 -0.05 -0.04 2.02 1.83 1zx3A1 GLN 43 HG2 -0.04 -0.05 0.08 -0.04 2.40 2.34 1zx3A1 GLN 43 HG3 -0.05 -0.01 0.08 -0.04 2.39 2.37 1zx3A1 GLN 43 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1zx3A1 GLN 43 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.58 1zx3A1 GLU 44 H -0.11 0.52 -0.13 -0.55 8.60 8.34 1zx3A1 GLU 44 HA -0.06 0.09 0.60 -0.75 4.29 4.16 1zx3A1 GLU 44 HB2 -0.11 0.07 0.10 -0.04 2.09 2.10 1zx3A1 GLU 44 HB3 -0.07 -0.06 0.15 -0.04 1.99 1.96 1zx3A1 GLU 44 HG2 -0.06 -0.06 0.04 -0.04 2.34 2.22 1zx3A1 GLU 44 HG3 -0.08 0.04 0.04 -0.04 2.34 2.30 1zx3A1 THR 45 H -0.07 0.04 -0.63 -0.55 8.28 7.06 1zx3A1 THR 45 HA -0.06 0.16 0.69 -0.75 4.39 4.42 1zx3A1 THR 45 HB -0.11 0.69 0.25 -0.04 4.32 5.11 1zx3A1 THR 45 HG23 -0.07 -0.23 -0.08 -0.04 1.22 0.80 1zx3A1 GLY 46 H -0.05 0.26 0.04 -0.55 8.43 8.13 1zx3A1 GLY 46 HA2 -0.04 0.05 0.37 -0.51 4.01 3.88 1zx3A1 GLY 46 HA3 -0.03 0.04 0.51 -0.51 4.01 4.02 1zx3A1 LYS 47 H -0.05 0.06 -0.47 -0.55 8.42 7.40 1zx3A1 LYS 47 HA -0.02 0.08 0.52 -0.75 4.32 4.14 1zx3A1 LYS 47 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 1zx3A1 LYS 47 HB3 -0.02 0.00 -0.13 -0.04 1.79 1.59 1zx3A1 LYS 47 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 1zx3A1 LYS 47 HG3 -0.03 0.11 -0.04 -0.04 1.46 1.46 1zx3A1 LYS 47 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.51 1zx3A1 LYS 47 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1zx3A1 LYS 47 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.78 1zx3A1 LYS 47 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1zx3A1 GLU 48 H -0.01 0.12 0.15 -0.55 8.60 8.31 1zx3A1 GLU 48 HA -0.01 0.12 0.43 -0.75 4.29 4.07 1zx3A1 GLU 48 HB2 0.01 -0.10 0.10 -0.04 2.09 2.07 1zx3A1 GLU 48 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 1zx3A1 GLU 48 HG2 -0.00 0.04 0.14 -0.04 2.34 2.48 1zx3A1 GLU 48 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 1zx3A1 ILE 49 H -0.00 0.19 0.18 -0.55 8.25 8.07 1zx3A1 ILE 49 HA 0.00 0.14 0.48 -0.75 4.18 4.05 1zx3A1 ILE 49 HB 0.01 -0.07 0.19 -0.04 1.89 1.98 1zx3A1 ILE 49 HG12 -0.02 0.01 0.10 -0.04 1.49 1.54 1zx3A1 ILE 49 HG13 -0.02 0.04 0.03 -0.04 1.21 1.22 1zx3A1 ILE 49 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1zx3A1 ILE 49 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1zx3A1 SER 50 H 0.04 0.12 -0.06 -0.55 8.46 8.02 1zx3A1 SER 50 HA 0.16 0.08 0.25 -0.75 4.49 4.22 1zx3A1 SER 50 HB2 0.09 0.08 0.04 -0.04 3.95 4.12 1zx3A1 SER 50 HB3 0.06 0.05 0.09 -0.04 3.93 4.09 1zx3A1 ASP 51 H 0.05 0.05 -0.36 -0.55 8.40 7.59 1zx3A1 ASP 51 HA 0.05 0.08 0.65 -0.75 4.63 4.65 1zx3A1 ASP 51 HB2 0.02 0.14 0.04 -0.04 2.71 2.87 1zx3A1 ASP 51 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1zx3A1 ILE 52 H 0.05 0.58 -0.07 -0.55 8.25 8.26 1zx3A1 ILE 52 HA 0.04 0.03 0.42 -0.75 4.18 3.91 1zx3A1 ILE 52 HB 0.04 0.10 0.13 -0.04 1.89 2.12 1zx3A1 ILE 52 HG12 -0.09 -0.02 -0.06 -0.04 1.49 1.27 1zx3A1 ILE 52 HG13 -0.03 0.06 -0.07 -0.04 1.21 1.14 1zx3A1 ILE 52 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1zx3A1 ILE 52 HD13 -0.14 -0.03 -0.21 -0.04 0.88 0.46 1zx3A1 PHE 53 H 0.25 0.45 -0.32 -0.55 8.34 8.16 1zx3A1 PHE 53 HA 0.19 0.04 0.31 -0.75 4.62 4.41 1zx3A1 PHE 53 HB2 0.11 0.02 0.02 -0.04 3.15 3.26 1zx3A1 PHE 53 HB3 0.05 0.03 0.12 -0.04 3.06 3.22 1zx3A1 PHE 53 HD2 0.06 0.01 -0.05 -0.04 7.28 7.26 1zx3A1 PHE 53 HE2 -0.12 0.02 -0.06 -0.04 7.38 7.17 1zx3A1 PHE 53 HZ -0.01 0.03 -0.06 -0.04 7.32 7.23 1zx3A1 ALA 54 H 0.13 0.66 0.08 -0.55 8.40 8.73 1zx3A1 ALA 54 HA -0.28 0.01 0.43 -0.75 4.34 3.75 1zx3A1 ALA 54 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1zx3A1 ASN 55 H 0.02 0.56 -0.34 -0.55 8.53 8.22 1zx3A1 ASN 55 HA 0.08 -0.02 0.32 -0.75 4.76 4.39 1zx3A1 ASN 55 HB2 0.07 -0.04 0.08 -0.04 2.88 2.95 1zx3A1 ASN 55 HB3 0.05 0.29 0.16 -0.04 2.79 3.25 1zx3A1 ASN 55 HD21 -0.05 -0.05 -0.09 -0.04 7.03 6.80 1zx3A1 ASN 55 HD22 0.06 0.17 0.00 -0.04 7.74 7.93 1zx3A1 ALA 56 H 0.02 0.52 -0.16 -0.55 8.40 8.23 1zx3A1 ALA 56 HA 0.06 -0.06 0.46 -0.75 4.34 4.05 1zx3A1 ALA 56 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 1zx3A1 VAL 57 H -0.36 0.80 -0.08 -0.55 8.24 8.05 1zx3A1 VAL 57 HA -0.31 -0.01 0.39 -0.75 4.13 3.44 1zx3A1 VAL 57 HB -0.49 0.15 0.17 -0.04 2.12 1.91 1zx3A1 VAL 57 HG13 -0.37 -0.03 -0.09 -0.04 0.97 0.45 1zx3A1 VAL 57 HG23 -1.11 0.02 -0.02 -0.04 0.95 -0.20 1zx3A1 GLU 58 H -0.10 0.44 -0.31 -0.55 8.60 8.09 1zx3A1 GLU 58 HA -0.17 0.06 0.63 -0.75 4.29 4.05 1zx3A1 GLU 58 HB2 -0.16 -0.03 0.03 -0.04 2.09 1.89 1zx3A1 GLU 58 HB3 -0.13 0.16 0.08 -0.04 1.99 2.05 1zx3A1 GLU 58 HG2 -0.20 0.04 -0.08 -0.04 2.34 2.06 1zx3A1 GLU 58 HG3 -0.26 -0.07 -0.15 -0.04 2.34 1.82 1zx3A1 PHE 59 H 0.20 0.60 0.13 -0.55 8.34 8.72 1zx3A1 PHE 59 HA -0.04 0.06 0.77 -0.75 4.62 4.65 1zx3A1 PHE 59 HB2 -0.03 0.09 0.18 -0.04 3.15 3.34 1zx3A1 PHE 59 HB3 -0.03 -0.01 -0.09 -0.04 3.06 2.90 1zx3A1 PHE 59 HD2 -0.02 0.11 0.06 -0.04 7.28 7.38 1zx3A1 PHE 59 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 1zx3A1 PHE 59 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 1zx3A1 ASN 60 H 0.07 0.45 0.09 -0.55 8.53 8.60 1zx3A1 ASN 60 HA 0.03 0.08 0.37 -0.75 4.76 4.49 1zx3A1 ASN 60 HB2 -0.08 0.15 0.13 -0.04 2.88 3.05 1zx3A1 ASN 60 HB3 -0.07 -0.02 0.08 -0.04 2.79 2.74 1zx3A1 ASN 60 HD21 0.02 -0.01 0.02 -0.04 7.03 7.03 1zx3A1 ASN 60 HD22 -0.07 0.01 0.06 -0.04 7.74 7.69 1zx3A1 ILE 61 H -0.10 0.22 -0.28 -0.55 8.25 7.54 1zx3A1 ILE 61 HA -0.11 0.20 0.95 -0.75 4.18 4.47 1zx3A1 ILE 61 HB -0.19 0.18 0.22 -0.04 1.89 2.06 1zx3A1 ILE 61 HG12 -0.12 0.03 -0.16 -0.04 1.49 1.19 1zx3A1 ILE 61 HG13 -0.15 0.02 -0.11 -0.04 1.21 0.93 1zx3A1 ILE 61 HG23 -0.16 -0.01 -0.07 -0.04 0.93 0.64 1zx3A1 ILE 61 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 1zx3A1 VAL 62 H -0.18 0.54 0.19 -0.55 8.24 8.25 1zx3A1 VAL 62 HA -0.32 0.08 0.27 -0.75 4.13 3.40 1zx3A1 VAL 62 HB -0.18 0.08 0.20 -0.04 2.12 2.18 1zx3A1 VAL 62 HG13 -0.21 -0.01 -0.07 -0.04 0.97 0.64 1zx3A1 VAL 62 HG23 -0.38 0.02 0.02 -0.04 0.95 0.58 1zx3A1 LEU 63 H -0.10 0.42 -0.10 -0.55 8.37 8.05 1zx3A1 LEU 63 HA 0.00 -0.01 0.28 -0.75 4.35 3.87 1zx3A1 LEU 63 HB2 -0.18 0.03 0.15 -0.04 1.64 1.60 1zx3A1 LEU 63 HB3 -0.08 0.22 0.30 -0.04 1.64 2.03 1zx3A1 LEU 63 HG -0.00 0.04 -0.25 -0.04 1.64 1.38 1zx3A1 LEU 63 HD13 -0.04 -0.05 -0.09 -0.04 0.93 0.71 1zx3A1 LEU 63 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 1zx3A1 LYS 64 H -0.02 0.32 -0.33 -0.55 8.42 7.83 1zx3A1 LYS 64 HA 0.02 -0.02 0.37 -0.75 4.32 3.93 1zx3A1 LYS 64 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1zx3A1 LYS 64 HB3 -0.03 0.17 -0.02 -0.04 1.79 1.87 1zx3A1 LYS 64 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.22 1zx3A1 LYS 64 HG3 0.00 -0.07 0.01 -0.04 1.46 1.36 1zx3A1 LYS 64 HD2 -0.02 0.06 0.05 -0.04 1.69 1.73 1zx3A1 LYS 64 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1zx3A1 LYS 64 HE2 0.00 -0.07 0.02 -0.04 2.99 2.91 1zx3A1 LYS 64 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 1zx3A1 ASP 65 H -0.05 0.44 -0.26 -0.55 8.40 7.99 1zx3A1 ASP 65 HA 0.02 0.09 0.55 -0.75 4.63 4.54 1zx3A1 ASP 65 HB2 -0.08 -0.01 0.09 -0.04 2.71 2.67 1zx3A1 ASP 65 HB3 -0.18 0.04 0.09 -0.04 2.70 2.61 1zx3A1 TRP 66 H 0.15 0.67 0.03 -0.55 7.97 8.28 1zx3A1 TRP 66 HA -0.03 0.11 0.78 -0.75 4.62 4.73 1zx3A1 TRP 66 HB2 -0.05 0.27 0.15 -0.04 3.23 3.56 1zx3A1 TRP 66 HB3 -0.04 -0.16 -0.01 -0.04 3.23 2.98 1zx3A1 TRP 66 HD1 -0.02 0.11 -0.09 -0.04 7.22 7.17 1zx3A1 TRP 66 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.12 1zx3A1 TRP 66 HE3 -0.05 -0.03 -0.15 -0.04 7.59 7.31 1zx3A1 TRP 66 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1zx3A1 TRP 66 HZ3 -0.05 -0.02 -0.02 -0.04 7.13 7.00 1zx3A1 TRP 66 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.11 1zx3A1 GLY 67 H 0.12 0.62 -0.01 -0.55 8.43 8.62 1zx3A1 GLY 67 HA2 0.04 0.13 0.43 -0.51 4.01 4.10 1zx3A1 GLY 67 HA3 0.04 0.05 0.70 -0.51 4.01 4.30 1zx3A1 LYS 68 H 0.01 0.19 0.18 -0.55 8.42 8.24 1zx3A1 LYS 68 HA -0.02 0.09 0.15 -0.75 4.32 3.79 1zx3A1 LYS 68 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 1zx3A1 LYS 68 HB3 -0.01 0.04 0.14 -0.04 1.79 1.91 1zx3A1 LYS 68 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1zx3A1 LYS 68 HG3 -0.02 0.01 -0.20 -0.04 1.46 1.21 1zx3A1 LYS 68 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1zx3A1 LYS 68 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1zx3A1 LYS 68 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 1zx3A1 LYS 68 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1zx3A1 GLU 69 H -0.02 0.11 -0.30 -0.55 8.60 7.85 1zx3A1 GLU 69 HA -0.03 0.11 0.38 -0.75 4.29 4.00 1zx3A1 GLU 69 HB2 -0.06 0.07 -0.05 -0.04 2.09 2.01 1zx3A1 GLU 69 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 1zx3A1 GLU 69 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.29 1zx3A1 GLU 69 HG3 -0.04 0.10 0.06 -0.04 2.34 2.41 1zx3A1 LYS 70 H -0.09 0.26 -0.01 -0.55 8.42 8.04 1zx3A1 LYS 70 HA -0.22 0.05 0.49 -0.75 4.32 3.89 1zx3A1 LYS 70 HB2 -0.30 0.04 0.15 -0.04 1.87 1.72 1zx3A1 LYS 70 HB3 -0.35 0.12 0.04 -0.04 1.79 1.56 1zx3A1 LYS 70 HG2 -1.31 -0.02 -0.02 -0.04 1.46 0.06 1zx3A1 LYS 70 HG3 -0.55 -0.03 0.07 -0.04 1.46 0.91 1zx3A1 LYS 70 HD2 -0.56 0.06 0.07 -0.04 1.69 1.21 1zx3A1 LYS 70 HD3 -1.93 0.03 0.03 -0.04 1.68 -0.24 1zx3A1 LYS 70 HE2 -0.37 -0.02 0.02 -0.04 2.99 2.58 1zx3A1 LYS 70 HE3 -0.44 0.02 0.02 -0.04 2.99 2.55 1zx3A1 LEU 71 H 0.04 0.40 -0.34 -0.55 8.37 7.93 1zx3A1 LEU 71 HA 0.24 0.04 0.45 -0.75 4.35 4.34 1zx3A1 LEU 71 HB2 0.15 0.08 -0.05 -0.04 1.64 1.78 1zx3A1 LEU 71 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 1zx3A1 LEU 71 HG 0.02 -0.07 -0.04 -0.04 1.64 1.51 1zx3A1 LEU 71 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1zx3A1 LEU 71 HD23 -0.08 -0.00 -0.17 -0.04 0.89 0.60 1zx3A1 GLU 72 H -0.01 0.38 -0.23 -0.55 8.60 8.19 1zx3A1 GLU 72 HA -0.01 0.01 0.33 -0.75 4.29 3.86 1zx3A1 GLU 72 HB2 -0.02 0.29 0.28 -0.04 2.09 2.59 1zx3A1 GLU 72 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 1zx3A1 GLU 72 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1zx3A1 GLU 72 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 1zx3A1 GLU 73 H -0.05 0.45 -0.22 -0.55 8.60 8.24 1zx3A1 GLU 73 HA -0.03 0.02 0.43 -0.75 4.29 3.96 1zx3A1 GLU 73 HB2 -0.07 -0.02 0.08 -0.04 2.09 2.05 1zx3A1 GLU 73 HB3 -0.11 0.05 0.18 -0.04 1.99 2.06 1zx3A1 GLU 73 HG2 -0.08 0.03 -0.49 -0.04 2.34 1.76 1zx3A1 GLU 73 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.21 1zx3A1 THR 74 H -0.02 0.56 -0.18 -0.55 8.28 8.08 1zx3A1 THR 74 HA 0.02 0.03 0.52 -0.75 4.39 4.21 1zx3A1 THR 74 HB 0.18 0.05 0.19 -0.04 4.32 4.69 1zx3A1 THR 74 HG23 0.20 -0.02 -0.02 -0.04 1.22 1.34 1zx3A1 ASN 75 H 0.04 0.63 0.01 -0.55 8.53 8.67 1zx3A1 ASN 75 HA 0.05 -0.01 0.36 -0.75 4.76 4.41 1zx3A1 ASN 75 HB2 0.02 0.12 0.15 -0.04 2.88 3.12 1zx3A1 ASN 75 HB3 0.03 -0.04 -0.04 -0.04 2.79 2.70 1zx3A1 ASN 75 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.86 1zx3A1 ASN 75 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.61 1zx3A1 THR 76 H 0.03 0.53 -0.33 -0.55 8.28 7.96 1zx3A1 THR 76 HA 0.03 -0.01 0.44 -0.75 4.39 4.10 1zx3A1 THR 76 HB 0.00 0.10 0.22 -0.04 4.32 4.61 1zx3A1 THR 76 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 1zx3A1 GLU 77 H 0.03 0.63 -0.05 -0.55 8.60 8.66 1zx3A1 GLU 77 HA 0.02 -0.04 0.47 -0.75 4.29 3.99 1zx3A1 GLU 77 HB2 0.01 0.05 0.21 -0.04 2.09 2.32 1zx3A1 GLU 77 HB3 0.06 0.21 0.25 -0.04 1.99 2.46 1zx3A1 GLU 77 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 1zx3A1 GLU 77 HG3 0.06 -0.02 -0.10 -0.04 2.34 2.24 1zx3A1 TYR 78 H 0.18 0.52 -0.23 -0.55 8.29 8.20 1zx3A1 TYR 78 HA 0.01 0.01 0.48 -0.75 4.56 4.31 1zx3A1 TYR 78 HB2 0.02 0.00 0.07 -0.04 3.06 3.10 1zx3A1 TYR 78 HB3 0.01 0.13 0.18 -0.04 2.98 3.26 1zx3A1 TYR 78 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 1zx3A1 TYR 78 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1zx3A1 GLN 79 H 0.16 0.63 0.07 -0.55 8.47 8.79 1zx3A1 GLN 79 HA -0.05 -0.01 0.42 -0.75 4.36 3.96 1zx3A1 GLN 79 HB2 0.04 0.12 0.24 -0.04 2.15 2.52 1zx3A1 GLN 79 HB3 0.01 -0.06 0.05 -0.04 2.02 1.99 1zx3A1 GLN 79 HG2 0.13 0.19 0.09 -0.04 2.40 2.77 1zx3A1 GLN 79 HG3 0.05 -0.06 0.02 -0.04 2.39 2.36 1zx3A1 GLN 79 HE21 0.05 0.00 0.00 -0.04 6.97 6.98 1zx3A1 GLN 79 HE22 0.04 -0.01 0.01 -0.04 7.69 7.68 1zx3A1 ASN 80 H -0.00 0.70 -0.26 -0.55 8.53 8.42 1zx3A1 ASN 80 HA -0.03 -0.02 0.46 -0.75 4.76 4.42 1zx3A1 ASN 80 HB2 -0.01 0.15 0.21 -0.04 2.88 3.20 1zx3A1 ASN 80 HB3 -0.01 -0.07 0.00 -0.04 2.79 2.67 1zx3A1 ASN 80 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 1zx3A1 ASN 80 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1zx3A1 GLN 81 H -0.06 0.66 0.10 -0.55 8.47 8.64 1zx3A1 GLN 81 HA -0.04 -0.03 0.38 -0.75 4.36 3.91 1zx3A1 GLN 81 HB2 -0.13 0.09 0.20 -0.04 2.15 2.27 1zx3A1 GLN 81 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.94 1zx3A1 GLN 81 HG2 -0.01 -0.07 0.09 -0.04 2.40 2.37 1zx3A1 GLN 81 HG3 -0.00 0.29 0.19 -0.04 2.39 2.83 1zx3A1 GLN 81 HE21 0.04 -0.02 0.00 -0.04 6.97 6.96 1zx3A1 GLN 81 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1zx3A1 GLN 82 H -0.25 0.72 -0.24 -0.55 8.47 8.15 1zx3A1 GLN 82 HA -0.19 -0.02 0.28 -0.75 4.36 3.68 1zx3A1 GLN 82 HB2 -0.29 0.12 0.11 -0.04 2.15 2.05 1zx3A1 GLN 82 HB3 -0.20 -0.03 0.02 -0.04 2.02 1.77 1zx3A1 GLN 82 HG2 -1.19 0.11 -0.01 -0.04 2.40 1.27 1zx3A1 GLN 82 HG3 -0.66 -0.00 -0.02 -0.04 2.39 1.67 1zx3A1 GLN 82 HE21 -0.12 0.02 0.01 -0.04 6.97 6.84 1zx3A1 GLN 82 HE22 -0.39 0.02 -0.03 -0.04 7.69 7.26 1zx3A1 ARG 83 H -0.09 0.51 -0.14 -0.55 8.46 8.19 1zx3A1 ARG 83 HA -0.03 -0.00 0.49 -0.75 4.34 4.04 1zx3A1 ARG 83 HB2 -0.03 0.19 0.21 -0.04 1.90 2.22 1zx3A1 ARG 83 HB3 -0.02 0.02 0.13 -0.04 1.80 1.89 1zx3A1 ARG 83 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 1zx3A1 ARG 83 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 1zx3A1 ARG 83 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1zx3A1 ARG 83 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1zx3A1 LYS 84 H -0.03 0.57 -0.01 -0.55 8.42 8.39 1zx3A1 LYS 84 HA 0.00 -0.00 0.49 -0.75 4.32 4.06 1zx3A1 LYS 84 HB2 -0.00 0.01 -0.04 -0.04 1.87 1.80 1zx3A1 LYS 84 HB3 0.00 -0.06 0.10 -0.04 1.79 1.80 1zx3A1 LYS 84 HG2 -0.03 0.32 0.17 -0.04 1.46 1.88 1zx3A1 LYS 84 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 1zx3A1 LYS 84 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 1zx3A1 LYS 84 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1zx3A1 LYS 84 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1zx3A1 LYS 84 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1zx3A1 LEU 85 H -0.03 0.62 -0.08 -0.55 8.37 8.34 1zx3A1 LEU 85 HA 0.02 -0.00 0.33 -0.75 4.35 3.94 1zx3A1 LEU 85 HB2 -0.06 0.06 0.12 -0.04 1.64 1.72 1zx3A1 LEU 85 HB3 -0.02 0.07 -0.17 -0.04 1.64 1.48 1zx3A1 LEU 85 HG -0.03 0.09 0.06 -0.04 1.64 1.71 1zx3A1 LEU 85 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.77 1zx3A1 LEU 85 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1zx3A1 ARG 86 H -0.01 0.45 -0.30 -0.55 8.46 8.04 1zx3A1 ARG 86 HA 0.04 0.04 0.40 -0.75 4.34 4.06 1zx3A1 ARG 86 HB2 -0.04 0.11 0.17 -0.04 1.90 2.10 1zx3A1 ARG 86 HB3 0.00 0.08 0.21 -0.04 1.80 2.05 1zx3A1 ARG 86 HG2 0.04 -0.04 -0.04 -0.04 1.67 1.59 1zx3A1 ARG 86 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 1zx3A1 ARG 86 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1zx3A1 ARG 86 HD3 -0.03 0.02 0.01 -0.04 3.22 3.17 1zx3A1 LYS 87 H 0.04 0.50 -0.08 -0.55 8.42 8.31 1zx3A1 LYS 87 HA 0.07 -0.00 0.50 -0.75 4.32 4.13 1zx3A1 LYS 87 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 1zx3A1 LYS 87 HB3 0.03 0.15 0.26 -0.04 1.79 2.18 1zx3A1 LYS 87 HG2 0.04 0.04 -0.21 -0.04 1.46 1.28 1zx3A1 LYS 87 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.37 1zx3A1 LYS 87 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1zx3A1 LYS 87 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1zx3A1 LYS 87 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1zx3A1 LYS 87 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1zx3A1 THR 88 H 0.06 0.70 -0.01 -0.55 8.28 8.49 1zx3A1 THR 88 HA 0.07 -0.03 0.43 -0.75 4.39 4.09 1zx3A1 THR 88 HB 0.07 0.17 0.10 -0.04 4.32 4.62 1zx3A1 THR 88 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.13 1zx3A1 TYR 89 H 0.22 0.48 -0.29 -0.55 8.29 8.15 1zx3A1 TYR 89 HA 0.14 0.03 0.52 -0.75 4.56 4.50 1zx3A1 TYR 89 HB2 0.07 0.17 0.12 -0.04 3.06 3.37 1zx3A1 TYR 89 HB3 0.07 0.08 0.21 -0.04 2.98 3.29 1zx3A1 TYR 89 HD2 0.11 0.07 -0.13 -0.04 7.15 7.16 1zx3A1 TYR 89 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 1zx3A1 ILE 90 H 0.22 0.59 -0.04 -0.55 8.25 8.47 1zx3A1 ILE 90 HA 0.11 0.03 0.51 -0.75 4.18 4.08 1zx3A1 ILE 90 HB 0.10 0.09 0.22 -0.04 1.89 2.26 1zx3A1 ILE 90 HG12 0.14 -0.06 0.04 -0.04 1.49 1.56 1zx3A1 ILE 90 HG13 0.26 0.08 0.08 -0.04 1.21 1.58 1zx3A1 ILE 90 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.81 1zx3A1 ILE 90 HD13 0.08 -0.03 -0.05 -0.04 0.88 0.84 1zx3A1 GLU 91 H 0.08 0.63 -0.04 -0.55 8.60 8.72 1zx3A1 GLU 91 HA 0.02 0.02 0.47 -0.75 4.29 4.04 1zx3A1 GLU 91 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 1zx3A1 GLU 91 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 1zx3A1 GLU 91 HG2 0.06 0.11 0.20 -0.04 2.34 2.67 1zx3A1 GLU 91 HG3 0.04 0.02 -0.02 -0.04 2.34 2.34 1zx3A1 TYR 92 H 0.11 0.53 -0.17 -0.55 8.29 8.21 1zx3A1 TYR 92 HA -0.13 -0.06 0.29 -0.75 4.56 3.91 1zx3A1 TYR 92 HB2 -0.12 0.01 0.16 -0.04 3.06 3.07 1zx3A1 TYR 92 HB3 -0.23 0.12 0.15 -0.04 2.98 2.98 1zx3A1 TYR 92 HD2 -0.88 0.03 -0.11 -0.04 7.15 6.16 1zx3A1 TYR 92 HE2 -0.52 -0.03 -0.01 -0.04 6.85 6.26 1zx3A1 TYR 93 H 0.05 0.31 -0.58 -0.55 8.29 7.51 1zx3A1 TYR 93 HA -0.16 0.15 0.50 -0.75 4.56 4.30 1zx3A1 TYR 93 HB2 -0.30 0.20 0.14 -0.04 3.06 3.05 1zx3A1 TYR 93 HB3 -0.13 -0.09 0.13 -0.04 2.98 2.86 1zx3A1 TYR 93 HD2 -0.51 0.10 0.06 -0.04 7.15 6.77 1zx3A1 TYR 93 HE2 -0.05 -0.01 0.00 -0.04 6.85 6.75 1zx3A1 ASP 94 H -0.02 0.39 -0.08 -0.55 8.40 8.14 1zx3A1 ASP 94 HA 0.01 0.35 1.47 -0.75 4.63 5.70 1zx3A1 ASP 94 HB2 -0.00 -0.08 0.23 -0.04 2.71 2.82 1zx3A1 ASP 94 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 1zx3A1 ARG 95 H -0.10 0.35 -0.62 -0.55 8.46 7.54 1zx3A1 ARG 95 HA -0.07 0.06 0.40 -0.75 4.34 3.97 1zx3A1 ARG 95 HB2 -0.16 -0.03 -0.00 -0.04 1.90 1.67 1zx3A1 ARG 95 HB3 -0.09 0.01 -0.04 -0.04 1.80 1.64 1zx3A1 ARG 95 HG2 -0.09 -0.15 -0.81 -0.04 1.67 0.58 1zx3A1 ARG 95 HG3 -0.21 0.31 -0.15 -0.04 1.67 1.57 1zx3A1 ARG 95 HD2 -0.08 -0.07 -0.09 -0.04 3.22 2.94 1zx3A1 ARG 95 HD3 -0.08 0.05 -0.08 -0.04 3.22 3.07