============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 15.306 44.596 3.065 -99.200 -91.000 PHE 4 1.000 11.040 40.823 5.150 -99.200 -91.000 TYR 5 0.840 3.196 42.030 12.277 -99.200 -91.000 PHE 15 1.000 6.984 36.034 7.663 -99.200 -91.000 HIS 21 0.900 3.991 43.750 -3.507 -99.200 -91.000 HIS 22 0.900 9.243 44.842 2.680 -99.200 -91.000 PHE 41 1.000 9.995 37.565 23.133 -99.200 -91.000 TYR 43 0.840 9.702 35.108 16.791 -99.200 -91.000 TRP 82 1.040 -3.012 59.175 5.255 -99.200 -91.000 TRP6 82 1.020 -3.484 57.607 6.975 -99.200 -91.000 PHE 87 1.000 5.696 64.261 11.167 -99.200 -91.000 PHE 101 1.000 -5.215 55.532 24.594 -99.200 -91.000 PHE 102 1.000 -5.101 56.649 15.620 -99.200 -91.000 HIS 103 0.900 -11.645 62.977 20.978 -99.200 -91.000 PHE 105 1.000 -8.746 66.595 19.854 -99.200 -91.000 HIS 110 0.900 -10.171 65.101 7.588 -99.200 -91.000 TYR 131 0.840 13.493 43.791 16.821 -99.200 -91.000 PHE 133 1.000 5.053 45.764 15.201 -99.200 -91.000 PHE 138 1.000 -11.429 54.392 16.353 -99.200 -91.000 PHE 144 1.000 -7.554 62.799 28.405 -99.200 -91.000 PHE 175 1.000 -6.773 71.400 22.232 -99.200 -91.000 PHE 193 1.000 1.516 68.255 12.098 -99.200 -91.000 TYR 203 0.840 11.897 68.468 27.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z85A1 PRO 2 HA -0.06 -0.10 0.23 -0.51 4.44 4.00 1z85A1 PRO 2 HB2 -0.04 0.02 0.03 -0.04 2.28 2.24 1z85A1 PRO 2 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.95 1z85A1 PRO 2 HG2 -0.09 0.03 0.09 -0.04 2.03 2.02 1z85A1 PRO 2 HG3 -0.06 -0.04 0.04 -0.04 2.03 1.93 1z85A1 PRO 2 HD2 -0.24 0.01 -0.05 -0.04 3.68 3.36 1z85A1 PRO 2 HD3 -0.13 -0.04 0.01 -0.04 3.65 3.45 1z85A1 HIS 3 H 0.00 0.04 0.11 -0.55 8.41 8.02 1z85A1 HIS 3 HA -0.16 0.19 0.61 -0.75 4.63 4.51 1z85A1 HIS 3 HB2 -0.34 -0.05 0.03 -0.04 3.26 2.86 1z85A1 HIS 3 HB3 -0.71 0.01 0.05 -0.04 3.20 2.51 1z85A1 HIS 3 HD2 0.02 0.02 -0.02 -0.04 6.97 6.94 1z85A1 HIS 3 HE1 0.03 0.03 0.00 -0.04 7.75 7.77 1z85A1 LEU 4 H -0.27 0.28 0.18 -0.55 8.37 8.02 1z85A1 LEU 4 HA -0.05 0.25 0.86 -0.75 4.35 4.65 1z85A1 LEU 4 HB2 -0.05 0.05 -0.10 -0.04 1.64 1.50 1z85A1 LEU 4 HB3 -0.09 0.14 0.15 -0.04 1.64 1.80 1z85A1 LEU 4 HG 0.04 0.01 -0.25 -0.04 1.64 1.40 1z85A1 LEU 4 HD13 0.17 -0.00 -0.30 -0.04 0.93 0.76 1z85A1 LEU 4 HD23 -0.34 0.01 -0.13 -0.04 0.89 0.39 1z85A1 PHE 5 H 0.21 0.45 0.36 -0.55 8.34 8.81 1z85A1 PHE 5 HA 0.17 0.15 0.77 -0.75 4.62 4.96 1z85A1 PHE 5 HB2 0.10 -0.01 -0.02 -0.04 3.15 3.18 1z85A1 PHE 5 HB3 0.04 -0.06 0.03 -0.04 3.06 3.03 1z85A1 PHE 5 HD2 -0.07 0.03 -0.06 -0.04 7.28 7.13 1z85A1 PHE 5 HE2 -0.54 -0.00 -0.08 -0.04 7.38 6.71 1z85A1 PHE 5 HZ -0.40 0.03 -0.11 -0.04 7.32 6.80 1z85A1 TYR 6 H 0.54 0.17 0.17 -0.55 8.29 8.63 1z85A1 TYR 6 HA 0.24 0.29 1.05 -0.75 4.56 5.39 1z85A1 TYR 6 HB2 0.35 0.09 -0.05 -0.04 3.06 3.40 1z85A1 TYR 6 HB3 0.27 -0.09 0.14 -0.04 2.98 3.26 1z85A1 TYR 6 HD2 0.14 -0.04 -0.07 -0.04 7.15 7.14 1z85A1 TYR 6 HE2 -0.02 0.10 -0.14 -0.04 6.85 6.75 1z85A1 GLY 7 H -0.26 0.56 0.27 -0.55 8.43 8.45 1z85A1 GLY 7 HA2 -0.54 0.12 0.95 -0.51 4.01 4.03 1z85A1 GLY 7 HA3 -0.85 -0.04 0.10 -0.51 4.01 2.71 1z85A1 THR 8 H -0.51 0.70 0.35 -0.55 8.28 8.27 1z85A1 THR 8 HA -0.28 0.15 0.93 -0.75 4.39 4.44 1z85A1 THR 8 HB -0.22 -0.04 0.17 -0.04 4.32 4.18 1z85A1 THR 8 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.97 1z85A1 ALA 9 H -0.26 0.18 0.17 -0.55 8.40 7.95 1z85A1 ALA 9 HA -0.30 0.28 0.85 -0.75 4.34 4.41 1z85A1 ALA 9 HB3 -0.40 -0.01 0.01 -0.04 1.41 0.97 1z85A1 GLN 10 H -0.13 0.77 0.30 -0.55 8.47 8.86 1z85A1 GLN 10 HA -0.07 0.06 0.70 -0.75 4.36 4.30 1z85A1 GLN 10 HB2 -0.06 -0.00 0.01 -0.04 2.15 2.06 1z85A1 GLN 10 HB3 -0.08 0.08 -0.18 -0.04 2.02 1.80 1z85A1 GLN 10 HG2 -0.12 0.07 -0.07 -0.04 2.40 2.23 1z85A1 GLN 10 HG3 -0.08 -0.01 0.02 -0.04 2.39 2.28 1z85A1 GLN 10 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.82 1z85A1 GLN 10 HE22 -0.06 0.00 -0.06 -0.04 7.69 7.53 1z85A1 ASN 11 H -0.04 0.17 0.12 -0.55 8.53 8.24 1z85A1 ASN 11 HA -0.02 0.04 0.35 -0.75 4.76 4.38 1z85A1 ASN 11 HB2 -0.03 0.08 -0.22 -0.04 2.88 2.67 1z85A1 ASN 11 HB3 -0.02 0.04 0.17 -0.04 2.79 2.94 1z85A1 ASN 11 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.97 1z85A1 ASN 11 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.63 1z85A1 GLY 12 H -0.02 0.02 -0.26 -0.55 8.43 7.63 1z85A1 GLY 12 HA2 0.01 -0.01 0.27 -0.51 4.01 3.78 1z85A1 GLY 12 HA3 -0.00 0.17 0.47 -0.51 4.01 4.13 1z85A1 GLU 13 H -0.05 0.48 -0.13 -0.55 8.60 8.35 1z85A1 GLU 13 HA -0.02 0.12 0.95 -0.75 4.29 4.58 1z85A1 GLU 13 HB2 -0.03 0.08 0.08 -0.04 2.09 2.17 1z85A1 GLU 13 HB3 -0.02 -0.01 -0.08 -0.04 1.99 1.84 1z85A1 GLU 13 HG2 -0.06 0.23 0.03 -0.04 2.34 2.50 1z85A1 GLU 13 HG3 -0.09 -0.08 -0.35 -0.04 2.34 1.78 1z85A1 VAL 14 H -0.08 0.54 0.24 -0.55 8.24 8.39 1z85A1 VAL 14 HA -0.36 0.29 0.84 -0.75 4.13 4.14 1z85A1 VAL 14 HB -0.22 -0.04 -0.06 -0.04 2.12 1.76 1z85A1 VAL 14 HG13 -0.83 0.00 -0.38 -0.04 0.97 -0.29 1z85A1 VAL 14 HG23 -0.38 -0.01 -0.30 -0.04 0.95 0.22 1z85A1 ILE 15 H -0.39 0.70 0.31 -0.55 8.25 8.32 1z85A1 ILE 15 HA -0.18 0.28 1.11 -0.75 4.18 4.64 1z85A1 ILE 15 HB -0.09 0.04 0.15 -0.04 1.89 1.95 1z85A1 ILE 15 HG12 -0.20 0.16 0.14 -0.04 1.49 1.55 1z85A1 ILE 15 HG13 -0.20 -0.09 -0.07 -0.04 1.21 0.81 1z85A1 ILE 15 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.72 1z85A1 ILE 15 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.72 1z85A1 PHE 16 H 0.07 0.57 0.37 -0.55 8.34 8.80 1z85A1 PHE 16 HA -0.08 0.16 0.92 -0.75 4.62 4.86 1z85A1 PHE 16 HB2 -0.06 -0.07 -0.02 -0.04 3.15 2.96 1z85A1 PHE 16 HB3 -0.03 -0.00 -0.02 -0.04 3.06 2.96 1z85A1 PHE 16 HD2 -0.04 0.11 -0.40 -0.04 7.28 6.91 1z85A1 PHE 16 HE2 0.01 -0.04 -0.37 -0.04 7.38 6.94 1z85A1 PHE 16 HZ -0.01 -0.01 -0.32 -0.04 7.32 6.94 1z85A1 ASP 17 H 0.15 0.13 0.22 -0.55 8.40 8.35 1z85A1 ASP 17 HA 0.06 0.26 0.67 -0.75 4.63 4.86 1z85A1 ASP 17 HB2 0.06 -0.03 0.24 -0.04 2.71 2.95 1z85A1 ASP 17 HB3 0.05 0.08 0.11 -0.04 2.70 2.90 1z85A1 GLU 18 H 0.06 0.15 0.23 -0.55 8.60 8.49 1z85A1 GLU 18 HA 0.06 0.16 0.34 -0.75 4.29 4.10 1z85A1 GLU 18 HB2 0.03 0.10 0.26 -0.04 2.09 2.44 1z85A1 GLU 18 HB3 0.03 -0.08 0.16 -0.04 1.99 2.07 1z85A1 GLU 18 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 1z85A1 GLU 18 HG3 0.04 0.32 0.21 -0.04 2.34 2.87 1z85A1 ARG 19 H 0.09 0.05 -0.04 -0.55 8.46 8.00 1z85A1 ARG 19 HA 0.12 0.10 0.47 -0.75 4.34 4.27 1z85A1 ARG 19 HB2 0.09 -0.00 0.11 -0.04 1.90 2.06 1z85A1 ARG 19 HB3 0.14 -0.06 0.09 -0.04 1.80 1.93 1z85A1 ARG 19 HG2 0.17 0.05 -0.19 -0.04 1.67 1.66 1z85A1 ARG 19 HG3 0.11 0.02 0.02 -0.04 1.67 1.79 1z85A1 ARG 19 HD2 0.13 -0.02 0.01 -0.04 3.22 3.30 1z85A1 ARG 19 HD3 0.10 0.06 -0.00 -0.04 3.22 3.33 1z85A1 GLU 20 H 0.16 0.03 -0.33 -0.55 8.60 7.92 1z85A1 GLU 20 HA 0.26 0.08 0.40 -0.75 4.29 4.27 1z85A1 GLU 20 HB2 0.19 0.00 0.05 -0.04 2.09 2.29 1z85A1 GLU 20 HB3 0.07 0.02 -0.01 -0.04 1.99 2.03 1z85A1 GLU 20 HG2 0.28 -0.16 0.09 -0.04 2.34 2.51 1z85A1 GLU 20 HG3 0.40 0.38 0.20 -0.04 2.34 3.28 1z85A1 ALA 21 H 0.06 0.39 -0.18 -0.55 8.40 8.12 1z85A1 ALA 21 HA -0.13 -0.00 0.30 -0.75 4.34 3.76 1z85A1 ALA 21 HB3 0.01 0.02 -0.16 -0.04 1.41 1.24 1z85A1 HIS 22 H 0.16 0.63 -0.10 -0.55 8.41 8.55 1z85A1 HIS 22 HA 0.01 0.02 0.43 -0.75 4.63 4.34 1z85A1 HIS 22 HB2 0.03 -0.02 0.11 -0.04 3.26 3.34 1z85A1 HIS 22 HB3 0.06 0.06 0.15 -0.04 3.20 3.42 1z85A1 HIS 22 HD2 0.03 -0.01 -0.10 -0.04 6.97 6.84 1z85A1 HIS 22 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 1z85A1 HIS 23 H 0.22 0.39 -0.21 -0.55 8.41 8.27 1z85A1 HIS 23 HA -0.09 -0.05 0.33 -0.75 4.63 4.07 1z85A1 HIS 23 HB2 0.12 -0.01 0.12 -0.04 3.26 3.45 1z85A1 HIS 23 HB3 0.17 0.14 0.17 -0.04 3.20 3.64 1z85A1 HIS 23 HD2 -0.04 -0.06 0.10 -0.04 6.97 6.93 1z85A1 HIS 23 HE1 -0.08 0.05 0.02 -0.04 7.75 7.69 1z85A1 ARG 25 HA -0.08 -0.07 0.37 -0.75 4.34 3.80 1z85A1 ARG 25 HB2 -0.10 0.11 0.12 -0.04 1.90 1.99 1z85A1 ARG 25 HB3 -0.06 -0.10 -0.01 -0.04 1.80 1.60 1z85A1 ARG 25 HG2 -0.05 -0.04 0.05 -0.04 1.67 1.60 1z85A1 ARG 25 HG3 -0.05 0.18 0.06 -0.04 1.67 1.82 1z85A1 ARG 25 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1z85A1 ARG 25 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.05 1z85A1 VAL 26 H -0.16 0.63 -0.63 -0.55 8.24 7.53 1z85A1 VAL 26 HA -0.08 -0.03 0.47 -0.75 4.13 3.73 1z85A1 VAL 26 HB -0.01 0.10 0.14 -0.04 2.12 2.31 1z85A1 VAL 26 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.83 1z85A1 VAL 26 HG23 -0.34 0.04 -0.02 -0.04 0.95 0.58 1z85A1 VAL 27 H -0.06 0.55 0.20 -0.55 8.24 8.38 1z85A1 VAL 27 HA -0.03 0.16 0.71 -0.75 4.13 4.22 1z85A1 VAL 27 HB -0.17 -0.03 0.14 -0.04 2.12 2.01 1z85A1 VAL 27 HG13 -0.28 0.01 -0.01 -0.04 0.97 0.64 1z85A1 VAL 27 HG23 -0.21 0.04 -0.10 -0.04 0.95 0.64 1z85A1 ARG 28 H -0.06 0.32 -0.52 -0.55 8.46 7.65 1z85A1 ARG 28 HA -0.03 0.11 0.25 -0.75 4.34 3.91 1z85A1 ARG 28 HB2 -0.00 0.14 0.01 -0.04 1.90 2.01 1z85A1 ARG 28 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.78 1z85A1 ARG 28 HG2 -0.01 0.18 -0.22 -0.04 1.67 1.57 1z85A1 ARG 28 HG3 0.00 -0.04 -0.16 -0.04 1.67 1.44 1z85A1 ARG 28 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1z85A1 ARG 28 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1z85A1 LEU 29 H -0.08 0.06 -0.22 -0.55 8.37 7.58 1z85A1 LEU 29 HA -0.04 0.10 0.64 -0.75 4.35 4.30 1z85A1 LEU 29 HB2 -0.17 0.04 -0.11 -0.04 1.64 1.36 1z85A1 LEU 29 HB3 -0.14 -0.03 -0.12 -0.04 1.64 1.31 1z85A1 LEU 29 HG -0.03 0.04 -0.23 -0.04 1.64 1.38 1z85A1 LEU 29 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.58 1z85A1 LEU 29 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1z85A1 LYS 30 H -0.04 0.17 0.14 -0.55 8.42 8.14 1z85A1 LYS 30 HA -0.05 0.16 0.74 -0.75 4.32 4.42 1z85A1 LYS 30 HB2 -0.02 0.10 -0.02 -0.04 1.87 1.89 1z85A1 LYS 30 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 1z85A1 LYS 30 HG2 -0.02 0.13 -0.17 -0.04 1.46 1.35 1z85A1 LYS 30 HG3 -0.02 -0.06 -0.00 -0.04 1.46 1.34 1z85A1 GLU 31 H -0.04 0.12 0.07 -0.55 8.60 8.21 1z85A1 GLU 31 HA -0.04 0.01 0.30 -0.75 4.29 3.81 1z85A1 GLU 31 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 1z85A1 GLU 31 HB3 -0.02 0.16 0.00 -0.04 1.99 2.10 1z85A1 GLU 31 HG2 -0.03 -0.05 -0.50 -0.04 2.34 1.72 1z85A1 GLU 31 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 1z85A1 GLY 32 H -0.02 0.70 0.32 -0.55 8.43 8.89 1z85A1 GLY 32 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.84 1z85A1 GLY 32 HA3 -0.00 0.12 0.76 -0.51 4.01 4.38 1z85A1 ASP 33 H -0.02 0.52 -0.07 -0.55 8.40 8.28 1z85A1 ASP 33 HA 0.01 0.07 0.63 -0.75 4.63 4.57 1z85A1 ASP 33 HB2 -0.03 -0.01 0.08 -0.04 2.71 2.71 1z85A1 ASP 33 HB3 0.01 0.10 0.05 -0.04 2.70 2.81 1z85A1 VAL 34 H 0.02 0.13 0.22 -0.55 8.24 8.06 1z85A1 VAL 34 HA 0.04 0.23 0.95 -0.75 4.13 4.60 1z85A1 VAL 34 HB 0.04 -0.04 0.19 -0.04 2.12 2.27 1z85A1 VAL 34 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 1z85A1 VAL 34 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 1z85A1 ILE 35 H 0.07 0.54 0.30 -0.55 8.25 8.61 1z85A1 ILE 35 HA 0.14 0.19 0.77 -0.75 4.18 4.53 1z85A1 ILE 35 HB 0.21 0.06 -0.05 -0.04 1.89 2.07 1z85A1 ILE 35 HG12 0.01 -0.02 -0.22 -0.04 1.49 1.23 1z85A1 ILE 35 HG13 0.13 -0.06 -0.30 -0.04 1.21 0.93 1z85A1 ILE 35 HG23 -0.09 0.01 -0.28 -0.04 0.93 0.54 1z85A1 ILE 35 HD13 -0.21 -0.01 -0.28 -0.04 0.88 0.34 1z85A1 GLU 36 H 0.22 0.29 0.15 -0.55 8.60 8.72 1z85A1 GLU 36 HA 0.21 0.27 0.96 -0.75 4.29 4.97 1z85A1 GLU 36 HB2 0.14 -0.03 0.05 -0.04 2.09 2.21 1z85A1 GLU 36 HB3 0.15 0.16 0.19 -0.04 1.99 2.44 1z85A1 GLU 36 HG2 0.27 0.03 -0.17 -0.04 2.34 2.43 1z85A1 GLU 36 HG3 0.20 -0.05 -0.05 -0.04 2.34 2.40 1z85A1 ALA 37 H 0.31 0.57 0.27 -0.55 8.40 9.00 1z85A1 ALA 37 HA 0.35 0.20 0.80 -0.75 4.34 4.94 1z85A1 ALA 37 HB3 0.36 -0.02 -0.14 -0.04 1.41 1.57 1z85A1 THR 38 H 0.31 0.62 0.40 -0.55 8.28 9.07 1z85A1 THR 38 HA 0.47 0.32 0.99 -0.75 4.39 5.41 1z85A1 THR 38 HB 0.29 0.06 0.04 -0.04 4.32 4.67 1z85A1 THR 38 HG23 0.28 0.06 -0.06 -0.04 1.22 1.46 1z85A1 ASP 39 H 0.36 0.25 0.24 -0.55 8.40 8.70 1z85A1 ASP 39 HA -0.05 0.38 0.90 -0.75 4.63 5.11 1z85A1 ASP 39 HB2 0.02 0.04 0.21 -0.04 2.71 2.93 1z85A1 ASP 39 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1z85A1 GLY 40 H -0.06 0.12 0.06 -0.55 8.43 8.00 1z85A1 GLY 40 HA2 -1.23 0.15 0.32 -0.51 4.01 2.75 1z85A1 GLY 40 HA3 -1.14 0.13 0.67 -0.51 4.01 3.16 1z85A1 ASN 41 H 0.06 -0.14 -0.01 -0.55 8.53 7.89 1z85A1 ASN 41 HA 0.04 0.26 0.82 -0.75 4.76 5.12 1z85A1 ASN 41 HB2 0.19 -0.10 0.05 -0.04 2.88 2.98 1z85A1 ASN 41 HB3 0.14 0.03 0.18 -0.04 2.79 3.10 1z85A1 ASN 41 HD21 0.02 0.00 -0.10 -0.04 7.03 6.91 1z85A1 ASN 41 HD22 0.02 0.12 -0.07 -0.04 7.74 7.77 1z85A1 GLY 42 H 0.10 0.47 -0.03 -0.55 8.43 8.42 1z85A1 GLY 42 HA2 0.01 -0.06 0.03 -0.51 4.01 3.48 1z85A1 GLY 42 HA3 -0.14 0.43 0.77 -0.51 4.01 4.57 1z85A1 PHE 43 H 0.30 -0.06 0.05 -0.55 8.34 8.07 1z85A1 PHE 43 HA -0.12 0.25 1.07 -0.75 4.62 5.07 1z85A1 PHE 43 HB2 0.03 -0.13 -0.00 -0.04 3.15 3.00 1z85A1 PHE 43 HB3 -0.40 0.09 -0.08 -0.04 3.06 2.63 1z85A1 PHE 43 HD2 -0.09 -0.03 -0.29 -0.04 7.28 6.83 1z85A1 PHE 43 HE2 -0.04 0.05 -0.05 -0.04 7.38 7.30 1z85A1 PHE 43 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1z85A1 SER 44 H -0.12 0.80 0.44 -0.55 8.46 9.04 1z85A1 SER 44 HA 0.34 0.27 0.93 -0.75 4.49 5.27 1z85A1 SER 44 HB2 -0.25 0.05 0.02 -0.04 3.95 3.72 1z85A1 SER 44 HB3 -0.22 0.04 0.16 -0.04 3.93 3.88 1z85A1 TYR 45 H 0.38 0.75 0.32 -0.55 8.29 9.19 1z85A1 TYR 45 HA 0.08 0.29 1.00 -0.75 4.56 5.18 1z85A1 TYR 45 HB2 0.12 -0.07 0.03 -0.04 3.06 3.09 1z85A1 TYR 45 HB3 0.07 0.00 -0.14 -0.04 2.98 2.87 1z85A1 TYR 45 HD2 0.07 0.08 -0.26 -0.04 7.15 7.01 1z85A1 TYR 45 HE2 0.01 -0.08 -0.14 -0.04 6.85 6.61 1z85A1 THR 46 H 0.10 0.48 0.22 -0.55 8.28 8.53 1z85A1 THR 46 HA 0.14 0.25 0.97 -0.75 4.39 4.99 1z85A1 THR 46 HB 0.07 -0.12 0.18 -0.04 4.32 4.41 1z85A1 THR 46 HG23 0.07 0.02 -0.03 -0.04 1.22 1.24 1z85A1 CYS 47 H 0.13 0.77 0.33 -0.55 8.50 9.17 1z85A1 CYS 47 HA 0.09 0.22 1.05 -0.75 4.58 5.19 1z85A1 CYS 47 HB2 0.13 -0.05 -0.25 -0.04 2.97 2.76 1z85A1 CYS 47 HB3 0.10 -0.02 -0.33 -0.04 2.97 2.68 1z85A1 ILE 48 H 0.05 0.57 0.27 -0.55 8.25 8.60 1z85A1 ILE 48 HA 0.03 0.25 0.92 -0.75 4.18 4.62 1z85A1 ILE 48 HB 0.03 -0.08 0.14 -0.04 1.89 1.94 1z85A1 ILE 48 HG12 0.03 0.07 -0.07 -0.04 1.49 1.48 1z85A1 ILE 48 HG13 0.04 -0.08 -0.21 -0.04 1.21 0.91 1z85A1 ILE 48 HG23 0.01 0.05 -0.21 -0.04 0.93 0.74 1z85A1 ILE 48 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1z85A1 LEU 49 H 0.00 0.92 0.18 -0.55 8.37 8.92 1z85A1 LEU 49 HA -0.00 -0.02 0.50 -0.75 4.35 4.07 1z85A1 LEU 49 HB2 -0.08 0.03 -0.02 -0.04 1.64 1.53 1z85A1 LEU 49 HB3 -0.05 -0.00 0.17 -0.04 1.64 1.72 1z85A1 LEU 49 HG -0.07 -0.09 -0.40 -0.04 1.64 1.04 1z85A1 LEU 49 HD13 -0.17 0.02 -0.16 -0.04 0.93 0.58 1z85A1 LEU 49 HD23 -0.15 0.07 -0.39 -0.04 0.89 0.38 1z85A1 LYS 50 H 0.01 0.59 0.61 -0.55 8.42 9.08 1z85A1 LYS 50 HA -0.00 0.17 0.89 -0.75 4.32 4.63 1z85A1 LYS 50 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 1z85A1 LYS 50 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 1z85A1 LYS 50 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 1z85A1 LYS 50 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1z85A1 LYS 50 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1z85A1 LYS 50 HD3 0.00 0.08 -0.09 -0.04 1.68 1.63 1z85A1 LYS 50 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1z85A1 LYS 50 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1z85A1 SER 51 H 0.00 0.55 0.36 -0.55 8.46 8.83 1z85A1 SER 51 HA -0.01 0.17 0.87 -0.75 4.49 4.76 1z85A1 SER 51 HB2 -0.00 0.07 -0.13 -0.04 3.95 3.84 1z85A1 SER 51 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 1z85A1 LEU 52 H -0.03 0.25 0.03 -0.55 8.37 8.08 1z85A1 LEU 52 HA -0.06 0.14 0.93 -0.75 4.35 4.61 1z85A1 LEU 52 HB2 -0.10 -0.03 -0.16 -0.04 1.64 1.31 1z85A1 LEU 52 HB3 -0.06 -0.07 0.12 -0.04 1.64 1.59 1z85A1 LEU 52 HG -0.06 -0.01 -0.13 -0.04 1.64 1.40 1z85A1 LEU 52 HD13 -0.13 0.07 -0.01 -0.04 0.93 0.82 1z85A1 LEU 52 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.67 1z85A1 LYS 53 H -0.01 0.59 0.22 -0.55 8.42 8.67 1z85A1 LYS 53 HA -0.01 0.19 0.86 -0.75 4.32 4.61 1z85A1 LYS 53 HB2 0.00 0.05 0.03 -0.04 1.87 1.91 1z85A1 LYS 53 HB3 0.00 -0.16 0.15 -0.04 1.79 1.74 1z85A1 LYS 53 HG2 -0.00 0.07 -0.12 -0.04 1.46 1.37 1z85A1 LYS 53 HG3 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1z85A1 LYS 53 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1z85A1 LYS 53 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1z85A1 LYS 53 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1z85A1 LYS 53 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.85 1z85A1 LYS 54 H 0.00 0.10 0.15 -0.55 8.42 8.12 1z85A1 LYS 54 HA 0.02 0.18 0.31 -0.75 4.32 4.06 1z85A1 LYS 54 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 1z85A1 LYS 54 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 1z85A1 LYS 54 HG2 0.02 0.06 0.04 -0.04 1.46 1.55 1z85A1 LYS 54 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1z85A1 LYS 54 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.51 1z85A1 LYS 54 HD3 0.02 0.01 -0.36 -0.04 1.68 1.30 1z85A1 LYS 54 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1z85A1 LYS 54 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1z85A1 LYS 55 H 0.01 0.03 -0.03 -0.55 8.42 7.87 1z85A1 LYS 55 HA 0.02 0.16 0.66 -0.75 4.32 4.40 1z85A1 LYS 55 HB2 0.01 0.00 0.01 -0.04 1.87 1.86 1z85A1 LYS 55 HB3 0.01 -0.02 0.09 -0.04 1.79 1.84 1z85A1 LYS 55 HG2 0.01 0.04 -0.02 -0.04 1.46 1.44 1z85A1 LYS 55 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.37 1z85A1 LYS 55 HD2 0.01 0.01 0.00 -0.04 1.69 1.66 1z85A1 LYS 55 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1z85A1 LYS 55 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1z85A1 LYS 55 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1z85A1 THR 56 H 0.02 0.19 -0.34 -0.55 8.28 7.60 1z85A1 THR 56 HA 0.05 0.25 0.74 -0.75 4.39 4.67 1z85A1 THR 56 HB 0.03 0.11 0.08 -0.04 4.32 4.49 1z85A1 THR 56 HG23 0.01 -0.03 -0.23 -0.04 1.22 0.93 1z85A1 ALA 57 H 0.12 0.46 0.28 -0.55 8.40 8.71 1z85A1 ALA 57 HA 0.02 0.14 0.58 -0.75 4.34 4.33 1z85A1 ALA 57 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 1z85A1 ALA 58 H 0.06 0.64 0.38 -0.55 8.40 8.93 1z85A1 ALA 58 HA 0.14 0.32 0.91 -0.75 4.34 4.96 1z85A1 ALA 58 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 1z85A1 ALA 59 H 0.11 0.62 0.33 -0.55 8.40 8.92 1z85A1 ALA 59 HA 0.06 0.12 0.93 -0.75 4.34 4.70 1z85A1 ALA 59 HB3 0.17 -0.01 -0.24 -0.04 1.41 1.29 1z85A1 LYS 60 H 0.04 0.60 0.30 -0.55 8.42 8.80 1z85A1 LYS 60 HA 0.02 0.17 0.90 -0.75 4.32 4.66 1z85A1 LYS 60 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1z85A1 LYS 60 HB3 0.03 -0.05 0.20 -0.04 1.79 1.93 1z85A1 LYS 60 HG2 0.03 0.17 -0.23 -0.04 1.46 1.39 1z85A1 LYS 60 HG3 0.01 0.05 0.09 -0.04 1.46 1.58 1z85A1 LYS 60 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1z85A1 LYS 60 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 1z85A1 LYS 60 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 1z85A1 LYS 60 HE3 0.02 0.05 -0.01 -0.04 2.99 3.00 1z85A1 ILE 61 H 0.03 0.66 0.32 -0.55 8.25 8.71 1z85A1 ILE 61 HA 0.10 0.03 0.45 -0.75 4.18 4.01 1z85A1 ILE 61 HB 0.07 0.05 0.02 -0.04 1.89 1.98 1z85A1 ILE 61 HG12 0.15 -0.00 -0.25 -0.04 1.49 1.35 1z85A1 ILE 61 HG13 0.02 -0.03 -0.37 -0.04 1.21 0.79 1z85A1 ILE 61 HG23 0.16 0.01 -0.27 -0.04 0.93 0.79 1z85A1 ILE 61 HD13 0.09 -0.03 -0.27 -0.04 0.88 0.63 1z85A1 VAL 62 H 0.09 0.62 0.49 -0.55 8.24 8.89 1z85A1 VAL 62 HA 0.04 0.14 0.83 -0.75 4.13 4.38 1z85A1 VAL 62 HB 0.05 0.11 -0.02 -0.04 2.12 2.22 1z85A1 VAL 62 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1z85A1 VAL 62 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 1z85A1 LYS 63 H 0.07 0.40 0.36 -0.55 8.42 8.69 1z85A1 LYS 63 HA 0.01 0.13 0.66 -0.75 4.32 4.37 1z85A1 LYS 63 HB2 0.03 0.04 -0.26 -0.04 1.87 1.63 1z85A1 LYS 63 HB3 0.03 -0.10 0.02 -0.04 1.79 1.70 1z85A1 LYS 63 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.43 1z85A1 LYS 63 HG3 0.01 0.06 0.12 -0.04 1.46 1.60 1z85A1 LYS 63 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1z85A1 LYS 63 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1z85A1 LYS 63 HE2 0.01 -0.06 -0.12 -0.04 2.99 2.78 1z85A1 LYS 63 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.85 1z85A1 VAL 64 H -0.02 0.29 0.18 -0.55 8.24 8.14 1z85A1 VAL 64 HA -0.17 0.32 1.06 -0.75 4.13 4.59 1z85A1 VAL 64 HB -0.09 -0.02 0.07 -0.04 2.12 2.04 1z85A1 VAL 64 HG13 -0.31 0.01 -0.14 -0.04 0.97 0.48 1z85A1 VAL 64 HG23 -0.12 -0.02 -0.19 -0.04 0.95 0.58 1z85A1 GLU 65 H -0.12 0.74 0.30 -0.55 8.60 8.98 1z85A1 GLU 65 HA -0.04 0.12 0.81 -0.75 4.29 4.41 1z85A1 GLU 65 HB2 -0.06 -0.01 -0.10 -0.04 2.09 1.87 1z85A1 GLU 65 HB3 -0.12 -0.04 0.07 -0.04 1.99 1.85 1z85A1 GLU 65 HG2 -0.15 0.12 -0.30 -0.04 2.34 1.97 1z85A1 GLU 65 HG3 -0.08 -0.00 0.05 -0.04 2.34 2.26 1z85A1 GLU 66 H -0.08 0.17 0.12 -0.55 8.60 8.26 1z85A1 GLU 66 HA -0.77 0.05 0.77 -0.75 4.29 3.58 1z85A1 GLU 66 HB2 -0.16 -0.04 0.07 -0.04 2.09 1.92 1z85A1 GLU 66 HB3 -0.18 0.01 0.11 -0.04 1.99 1.89 1z85A1 GLU 66 HG2 -0.36 0.03 -0.34 -0.04 2.34 1.63 1z85A1 GLU 66 HG3 -1.05 0.04 -0.05 -0.04 2.34 1.24 1z85A1 LYS 67 H -0.46 0.71 0.46 -0.55 8.42 8.57 1z85A1 LYS 67 HA -0.26 0.14 0.71 -0.75 4.32 4.16 1z85A1 LYS 67 HB2 -0.44 0.05 0.06 -0.04 1.87 1.50 1z85A1 LYS 67 HB3 -0.40 0.02 -0.03 -0.04 1.79 1.34 1z85A1 LYS 67 HG2 -0.58 -0.01 -0.12 -0.04 1.46 0.72 1z85A1 LYS 67 HG3 -1.97 -0.01 -0.11 -0.04 1.46 -0.68 1z85A1 LYS 67 HD2 -0.34 0.05 -0.01 -0.04 1.69 1.35 1z85A1 LYS 67 HD3 -0.30 -0.00 -0.21 -0.04 1.68 1.13 1z85A1 LYS 67 HE2 -0.29 -0.07 -0.08 -0.04 2.99 2.51 1z85A1 LYS 67 HE3 -0.46 0.04 -0.06 -0.04 2.99 2.47 1z85A1 GLU 68 H -0.25 0.36 0.29 -0.55 8.60 8.45 1z85A1 GLU 68 HA -0.07 0.17 0.82 -0.75 4.29 4.46 1z85A1 GLU 68 HB2 0.01 -0.21 0.04 -0.04 2.09 1.89 1z85A1 GLU 68 HB3 0.00 0.16 -0.03 -0.04 1.99 2.08 1z85A1 GLU 68 HG2 0.02 0.15 0.00 -0.04 2.34 2.47 1z85A1 GLU 68 HG3 0.02 0.01 -0.48 -0.04 2.34 1.84 1z85A1 LYS 69 H -0.06 0.20 0.13 -0.55 8.42 8.13 1z85A1 LYS 69 HA -0.06 0.16 0.89 -0.75 4.32 4.54 1z85A1 LYS 69 HB2 -0.04 0.07 -0.04 -0.04 1.87 1.82 1z85A1 LYS 69 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.80 1z85A1 LYS 69 HG2 -0.10 0.00 -0.12 -0.04 1.46 1.20 1z85A1 LYS 69 HG3 -0.09 -0.02 -0.18 -0.04 1.46 1.13 1z85A1 LYS 69 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1z85A1 LYS 69 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1z85A1 LYS 69 HE2 -0.07 0.00 -0.10 -0.04 2.99 2.77 1z85A1 LYS 69 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1z85A1 GLU 70 H -0.00 0.05 0.12 -0.55 8.60 8.22 1z85A1 GLU 70 HA 0.01 0.13 0.41 -0.75 4.29 4.09 1z85A1 GLU 70 HB2 0.02 -0.07 0.13 -0.04 2.09 2.13 1z85A1 GLU 70 HB3 0.01 -0.03 0.03 -0.04 1.99 1.97 1z85A1 GLU 70 HG2 0.02 -0.08 -0.00 -0.04 2.34 2.24 1z85A1 GLU 70 HG3 0.01 0.17 0.00 -0.04 2.34 2.48 1z85A1 PRO 71 HA -0.00 0.07 0.62 -0.51 4.44 4.61 1z85A1 PRO 71 HB2 -0.00 0.07 0.02 -0.04 2.28 2.33 1z85A1 PRO 71 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1z85A1 PRO 71 HG2 0.01 -0.05 -0.12 -0.04 2.03 1.83 1z85A1 PRO 71 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1z85A1 PRO 71 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 1z85A1 PRO 71 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 1z85A1 THR 72 H -0.00 0.12 0.15 -0.55 8.28 8.00 1z85A1 THR 72 HA 0.00 0.08 0.51 -0.75 4.39 4.23 1z85A1 THR 72 HB -0.00 0.01 0.07 -0.04 4.32 4.35 1z85A1 THR 72 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1z85A1 GLU 73 H -0.00 0.15 -0.04 -0.55 8.60 8.16 1z85A1 GLU 73 HA 0.00 0.02 0.68 -0.75 4.29 4.24 1z85A1 GLU 73 HB2 -0.00 -0.06 -0.09 -0.04 2.09 1.90 1z85A1 GLU 73 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1z85A1 GLU 73 HG2 -0.01 0.08 -0.18 -0.04 2.34 2.19 1z85A1 GLU 73 HG3 -0.01 0.04 -0.47 -0.04 2.34 1.87 1z85A1 LYS 74 H 0.01 0.06 0.18 -0.55 8.42 8.12 1z85A1 LYS 74 HA 0.01 0.22 0.70 -0.75 4.32 4.50 1z85A1 LYS 74 HB2 0.04 -0.07 -0.03 -0.04 1.87 1.77 1z85A1 LYS 74 HB3 0.03 -0.00 -0.11 -0.04 1.79 1.67 1z85A1 LYS 74 HG2 0.02 0.02 -0.10 -0.04 1.46 1.37 1z85A1 LYS 74 HG3 0.04 -0.04 -0.06 -0.04 1.46 1.35 1z85A1 LYS 74 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 1z85A1 LYS 74 HD3 0.01 0.08 -0.21 -0.04 1.68 1.52 1z85A1 LYS 74 HE2 0.03 -0.09 -0.06 -0.04 2.99 2.82 1z85A1 LYS 74 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 1z85A1 LEU 75 H 0.01 0.21 0.22 -0.55 8.37 8.26 1z85A1 LEU 75 HA 0.01 0.29 1.00 -0.75 4.35 4.90 1z85A1 LEU 75 HB2 -0.01 0.08 0.00 -0.04 1.64 1.67 1z85A1 LEU 75 HB3 -0.01 0.05 0.24 -0.04 1.64 1.88 1z85A1 LEU 75 HG -0.01 -0.14 -0.19 -0.04 1.64 1.27 1z85A1 LEU 75 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1z85A1 LEU 75 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.69 1z85A1 SER 76 H 0.04 0.75 0.42 -0.55 8.46 9.13 1z85A1 SER 76 HA 0.07 0.23 1.04 -0.75 4.49 5.07 1z85A1 SER 76 HB2 0.15 -0.05 0.08 -0.04 3.95 4.09 1z85A1 SER 76 HB3 0.43 -0.02 -0.02 -0.04 3.93 4.28 1z85A1 VAL 77 H 0.08 0.58 0.38 -0.55 8.24 8.73 1z85A1 VAL 77 HA 0.07 0.23 1.03 -0.75 4.13 4.70 1z85A1 VAL 77 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 1z85A1 VAL 77 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 1z85A1 VAL 77 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.71 1z85A1 VAL 78 H 0.13 0.72 0.34 -0.55 8.24 8.87 1z85A1 VAL 78 HA 0.23 0.18 1.00 -0.75 4.13 4.78 1z85A1 VAL 78 HB 0.25 -0.10 0.22 -0.04 2.12 2.45 1z85A1 VAL 78 HG13 0.29 -0.01 -0.24 -0.04 0.97 0.97 1z85A1 VAL 78 HG23 0.23 -0.00 -0.12 -0.04 0.95 1.02 1z85A1 VAL 79 H 0.09 0.62 0.30 -0.55 8.24 8.70 1z85A1 VAL 79 HA 0.20 0.16 0.73 -0.75 4.13 4.47 1z85A1 VAL 79 HB 0.01 -0.05 0.01 -0.04 2.12 2.04 1z85A1 VAL 79 HG13 0.27 0.02 -0.14 -0.04 0.97 1.08 1z85A1 VAL 79 HG23 0.00 0.02 -0.17 -0.04 0.95 0.75 1z85A1 PRO 80 HA 0.51 0.28 0.70 -0.51 4.44 5.41 1z85A1 PRO 80 HB2 0.19 -0.14 -0.17 -0.04 2.28 2.12 1z85A1 PRO 80 HB3 0.35 0.01 -0.00 -0.04 2.02 2.33 1z85A1 PRO 80 HG2 0.12 -0.10 -0.03 -0.04 2.03 1.98 1z85A1 PRO 80 HG3 0.04 0.23 -0.34 -0.04 2.03 1.91 1z85A1 PRO 80 HD2 0.20 0.02 0.19 -0.04 3.68 4.05 1z85A1 PRO 80 HD3 0.25 0.44 0.19 -0.04 3.65 4.48 1z85A1 ILE 81 H 0.26 0.56 0.19 -0.55 8.25 8.71 1z85A1 ILE 81 HA 0.16 0.09 0.61 -0.75 4.18 4.28 1z85A1 ILE 81 HB 0.12 0.01 0.01 -0.04 1.89 1.99 1z85A1 ILE 81 HG12 0.20 0.00 -0.20 -0.04 1.49 1.45 1z85A1 ILE 81 HG13 0.28 0.03 -0.36 -0.04 1.21 1.13 1z85A1 ILE 81 HG23 0.12 -0.03 -0.40 -0.04 0.93 0.58 1z85A1 ILE 81 HD13 0.21 -0.01 -0.18 -0.04 0.88 0.85 1z85A1 GLY 82 H 0.04 0.23 -0.09 -0.55 8.43 8.06 1z85A1 GLY 82 HA2 0.03 0.13 0.77 -0.51 4.01 4.43 1z85A1 GLY 82 HA3 -0.06 -0.04 0.25 -0.51 4.01 3.66 1z85A1 ARG 83 H -0.26 0.14 0.15 -0.55 8.46 7.94 1z85A1 ARG 83 HA -0.55 0.12 0.39 -0.75 4.34 3.55 1z85A1 ARG 83 HB2 -0.17 -0.03 0.17 -0.04 1.90 1.83 1z85A1 ARG 83 HB3 -0.09 -0.01 0.07 -0.04 1.80 1.73 1z85A1 ARG 83 HG2 -0.06 0.06 0.08 -0.04 1.67 1.71 1z85A1 ARG 83 HG3 -0.10 -0.02 0.13 -0.04 1.67 1.64 1z85A1 ARG 83 HD2 -0.02 0.02 0.05 -0.04 3.22 3.22 1z85A1 ARG 83 HD3 0.01 0.08 0.04 -0.04 3.22 3.31 1z85A1 TRP 84 H 0.12 0.21 0.24 -0.55 7.97 7.99 1z85A1 TRP 84 HA -0.06 0.11 0.18 -0.75 4.62 4.10 1z85A1 TRP 84 HB2 -0.03 0.07 0.17 -0.04 3.23 3.40 1z85A1 TRP 84 HB3 -0.03 -0.00 0.15 -0.04 3.23 3.31 1z85A1 TRP 84 HD1 -0.00 0.01 -0.12 -0.04 7.22 7.07 1z85A1 TRP 84 HE1 0.01 0.07 -0.05 -0.04 10.20 10.19 1z85A1 TRP 84 HE3 -0.04 0.03 0.04 -0.04 7.59 7.58 1z85A1 TRP 84 HZ2 -0.00 0.07 -0.03 -0.04 7.44 7.43 1z85A1 TRP 84 HZ3 -0.09 -0.02 -0.06 -0.04 7.13 6.93 1z85A1 TRP 84 HH2 -0.03 0.05 -0.15 -0.04 7.19 7.01 1z85A1 GLU 85 H 0.01 0.05 -0.31 -0.55 8.60 7.81 1z85A1 GLU 85 HA -0.18 0.11 0.24 -0.75 4.29 3.71 1z85A1 GLU 85 HB2 -0.05 -0.05 0.03 -0.04 2.09 1.99 1z85A1 GLU 85 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.98 1z85A1 GLU 85 HG2 0.04 0.07 0.01 -0.04 2.34 2.42 1z85A1 GLU 85 HG3 0.11 0.06 0.01 -0.04 2.34 2.48 1z85A1 ARG 86 H -0.16 0.20 -0.15 -0.55 8.46 7.80 1z85A1 ARG 86 HA 0.08 0.10 0.66 -0.75 4.34 4.42 1z85A1 ARG 86 HB2 -0.22 0.04 0.12 -0.04 1.90 1.81 1z85A1 ARG 86 HB3 -0.29 0.05 -0.02 -0.04 1.80 1.50 1z85A1 ARG 86 HG2 -1.09 0.03 0.03 -0.04 1.67 0.60 1z85A1 ARG 86 HG3 -0.33 -0.07 0.03 -0.04 1.67 1.25 1z85A1 ARG 86 HD2 -0.40 0.03 0.04 -0.04 3.22 2.85 1z85A1 ARG 86 HD3 -0.30 -0.13 0.08 -0.04 3.22 2.83 1z85A1 THR 87 H -0.18 0.43 -0.15 -0.55 8.28 7.83 1z85A1 THR 87 HA 0.02 0.09 0.33 -0.75 4.39 4.08 1z85A1 THR 87 HB -0.39 0.04 0.00 -0.04 4.32 3.93 1z85A1 THR 87 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 1z85A1 ARG 88 H -0.78 0.67 -0.13 -0.55 8.46 7.67 1z85A1 ARG 88 HA -0.53 0.01 0.39 -0.75 4.34 3.46 1z85A1 ARG 88 HB2 -1.65 -0.03 0.07 -0.04 1.90 0.26 1z85A1 ARG 88 HB3 -0.55 0.04 0.07 -0.04 1.80 1.32 1z85A1 ARG 88 HG2 -0.13 0.03 -0.34 -0.04 1.67 1.19 1z85A1 ARG 88 HG3 -0.17 -0.03 0.02 -0.04 1.67 1.44 1z85A1 ARG 88 HD2 0.27 -0.04 -0.03 -0.04 3.22 3.38 1z85A1 ARG 88 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 1z85A1 PHE 89 H 0.01 0.33 -0.28 -0.55 8.34 7.85 1z85A1 PHE 89 HA -0.07 0.05 0.53 -0.75 4.62 4.37 1z85A1 PHE 89 HB2 -0.00 0.06 0.17 -0.04 3.15 3.34 1z85A1 PHE 89 HB3 0.10 0.08 0.20 -0.04 3.06 3.40 1z85A1 PHE 89 HD2 -0.09 0.03 -0.06 -0.04 7.28 7.12 1z85A1 PHE 89 HE2 -0.19 0.02 -0.01 -0.04 7.38 7.16 1z85A1 PHE 89 HZ -0.13 0.09 0.01 -0.04 7.32 7.26 1z85A1 LEU 90 H 0.16 0.52 -0.14 -0.55 8.37 8.37 1z85A1 LEU 90 HA -0.10 0.01 0.32 -0.75 4.35 3.83 1z85A1 LEU 90 HB2 0.11 0.08 0.11 -0.04 1.64 1.90 1z85A1 LEU 90 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.63 1z85A1 LEU 90 HG 0.42 0.06 0.04 -0.04 1.64 2.12 1z85A1 LEU 90 HD13 0.26 -0.01 -0.04 -0.04 0.93 1.10 1z85A1 LEU 90 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1z85A1 ILE 91 H -0.04 0.51 -0.15 -0.55 8.25 8.02 1z85A1 ILE 91 HA -0.03 0.01 0.38 -0.75 4.18 3.79 1z85A1 ILE 91 HB -0.07 0.10 0.12 -0.04 1.89 2.00 1z85A1 ILE 91 HG12 0.30 -0.04 -0.03 -0.04 1.49 1.69 1z85A1 ILE 91 HG13 0.11 0.23 0.06 -0.04 1.21 1.57 1z85A1 ILE 91 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 1z85A1 ILE 91 HD13 0.04 -0.04 -0.07 -0.04 0.88 0.77 1z85A1 GLU 92 H -0.16 0.49 -0.21 -0.55 8.60 8.17 1z85A1 GLU 92 HA -0.13 0.02 0.26 -0.75 4.29 3.69 1z85A1 GLU 92 HB2 -0.26 0.07 0.15 -0.04 2.09 2.02 1z85A1 GLU 92 HB3 -0.16 -0.02 0.03 -0.04 1.99 1.80 1z85A1 GLU 92 HG2 -0.09 -0.01 0.01 -0.04 2.34 2.21 1z85A1 GLU 92 HG3 -0.11 0.25 0.10 -0.04 2.34 2.54 1z85A1 LYS 93 H -0.37 0.57 -0.11 -0.55 8.42 7.95 1z85A1 LYS 93 HA -0.24 0.03 0.54 -0.75 4.32 3.90 1z85A1 LYS 93 HB2 -0.31 0.06 0.06 -0.04 1.87 1.64 1z85A1 LYS 93 HB3 -0.22 -0.03 -0.08 -0.04 1.79 1.42 1z85A1 LYS 93 HG2 -1.36 0.16 -0.03 -0.04 1.46 0.19 1z85A1 LYS 93 HG3 -0.57 -0.09 -0.09 -0.04 1.46 0.67 1z85A1 LYS 93 HD2 -0.31 -0.05 -0.04 -0.04 1.69 1.25 1z85A1 LYS 93 HD3 -0.27 0.03 -0.02 -0.04 1.68 1.39 1z85A1 LYS 93 HE2 -0.39 -0.02 -0.32 -0.04 2.99 2.22 1z85A1 LYS 93 HE3 -0.99 -0.02 -0.04 -0.04 2.99 1.90 1z85A1 CYS 94 H -0.14 0.58 -0.16 -0.55 8.50 8.24 1z85A1 CYS 94 HA -0.08 -0.03 0.43 -0.75 4.58 4.14 1z85A1 CYS 94 HB2 -0.09 0.15 0.15 -0.04 2.97 3.14 1z85A1 CYS 94 HB3 -0.08 -0.02 -0.08 -0.04 2.97 2.75 1z85A1 VAL 95 H -0.11 0.46 -0.17 -0.55 8.24 7.87 1z85A1 VAL 95 HA -0.08 0.08 0.27 -0.75 4.13 3.65 1z85A1 VAL 95 HB -0.12 0.07 0.11 -0.04 2.12 2.14 1z85A1 VAL 95 HG13 -0.13 -0.01 -0.26 -0.04 0.97 0.52 1z85A1 VAL 95 HG23 -0.13 0.02 0.02 -0.04 0.95 0.82 1z85A1 GLU 96 H -0.11 0.41 -0.16 -0.55 8.60 8.19 1z85A1 GLU 96 HA -0.06 0.08 0.37 -0.75 4.29 3.91 1z85A1 GLU 96 HB2 -0.09 -0.03 0.08 -0.04 2.09 2.01 1z85A1 GLU 96 HB3 -0.12 0.02 0.16 -0.04 1.99 2.02 1z85A1 GLU 96 HG2 -0.06 0.02 -0.28 -0.04 2.34 1.98 1z85A1 GLU 96 HG3 -0.06 0.01 0.02 -0.04 2.34 2.28 1z85A1 LEU 97 H -0.08 0.53 -0.20 -0.55 8.37 8.07 1z85A1 LEU 97 HA -0.04 0.12 0.64 -0.75 4.35 4.32 1z85A1 LEU 97 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.56 1z85A1 LEU 97 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.53 1z85A1 LEU 97 HG -0.09 0.03 -0.06 -0.04 1.64 1.48 1z85A1 LEU 97 HD13 -0.07 -0.05 -0.15 -0.04 0.93 0.62 1z85A1 LEU 97 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 1z85A1 GLY 98 H -0.04 0.29 -0.50 -0.55 8.43 7.63 1z85A1 GLY 98 HA2 -0.02 0.06 0.24 -0.51 4.01 3.79 1z85A1 GLY 98 HA3 -0.02 0.17 0.37 -0.51 4.01 4.02 1z85A1 VAL 99 H -0.04 0.20 -0.20 -0.55 8.24 7.64 1z85A1 VAL 99 HA -0.02 0.02 0.55 -0.75 4.13 3.92 1z85A1 VAL 99 HB -0.05 0.01 0.01 -0.04 2.12 2.05 1z85A1 VAL 99 HG13 -0.04 -0.04 -0.15 -0.04 0.97 0.69 1z85A1 VAL 99 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.78 1z85A1 ASP 100 H -0.01 0.64 0.43 -0.55 8.40 8.91 1z85A1 ASP 100 HA -0.01 0.20 0.65 -0.75 4.63 4.71 1z85A1 ASP 100 HB2 0.01 -0.05 0.15 -0.04 2.71 2.78 1z85A1 ASP 100 HB3 0.00 -0.05 0.06 -0.04 2.70 2.67 1z85A1 GLU 101 H -0.03 0.31 0.29 -0.55 8.60 8.63 1z85A1 GLU 101 HA -0.16 0.20 0.81 -0.75 4.29 4.38 1z85A1 GLU 101 HB2 -0.06 0.06 -0.22 -0.04 2.09 1.83 1z85A1 GLU 101 HB3 -0.01 -0.07 -0.02 -0.04 1.99 1.86 1z85A1 GLU 101 HG2 -1.01 -0.06 -0.25 -0.04 2.34 0.98 1z85A1 GLU 101 HG3 -0.41 0.10 0.01 -0.04 2.34 2.00 1z85A1 ILE 102 H -0.37 0.71 0.29 -0.55 8.25 8.32 1z85A1 ILE 102 HA -0.20 0.23 0.96 -0.75 4.18 4.42 1z85A1 ILE 102 HB -0.34 0.02 0.15 -0.04 1.89 1.68 1z85A1 ILE 102 HG12 -0.15 0.01 -0.10 -0.04 1.49 1.21 1z85A1 ILE 102 HG13 -0.15 0.00 -0.37 -0.04 1.21 0.65 1z85A1 ILE 102 HG23 -0.66 -0.03 -0.17 -0.04 0.93 0.03 1z85A1 ILE 102 HD13 -0.11 -0.00 -0.12 -0.04 0.88 0.61 1z85A1 PHE 103 H -0.03 0.61 0.39 -0.55 8.34 8.75 1z85A1 PHE 103 HA -0.12 0.19 0.79 -0.75 4.62 4.73 1z85A1 PHE 103 HB2 0.03 -0.03 0.07 -0.04 3.15 3.18 1z85A1 PHE 103 HB3 0.05 -0.02 -0.18 -0.04 3.06 2.88 1z85A1 PHE 103 HD2 0.02 0.03 -0.29 -0.04 7.28 7.00 1z85A1 PHE 103 HE2 0.02 0.00 -0.15 -0.04 7.38 7.21 1z85A1 PHE 103 HZ 0.02 0.02 -0.13 -0.04 7.32 7.19 1z85A1 PHE 104 H 0.16 0.62 0.39 -0.55 8.34 8.97 1z85A1 PHE 104 HA 0.21 0.35 0.91 -0.75 4.62 5.35 1z85A1 PHE 104 HB2 0.26 -0.06 0.09 -0.04 3.15 3.40 1z85A1 PHE 104 HB3 0.26 -0.03 -0.10 -0.04 3.06 3.14 1z85A1 PHE 104 HD2 -0.03 0.06 -0.15 -0.04 7.28 7.12 1z85A1 PHE 104 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.21 1z85A1 PHE 104 HZ -0.01 0.03 -0.08 -0.04 7.32 7.21 1z85A1 HIS 105 H 0.37 0.61 0.24 -0.55 8.41 9.09 1z85A1 HIS 105 HA 0.09 0.25 0.98 -0.75 4.63 5.19 1z85A1 HIS 105 HB2 -0.01 0.03 -0.24 -0.04 3.26 2.99 1z85A1 HIS 105 HB3 -0.25 -0.05 -0.10 -0.04 3.20 2.76 1z85A1 HIS 105 HD2 -2.24 -0.12 -0.28 -0.04 6.97 4.28 1z85A1 HIS 105 HE1 -0.11 0.19 -0.05 -0.04 7.75 7.73 1z85A1 LYS 106 H -0.37 0.26 0.12 -0.55 8.42 7.86 1z85A1 LYS 106 HA -0.00 -0.00 0.94 -0.75 4.32 4.50 1z85A1 LYS 106 HB2 -0.06 -0.05 0.11 -0.04 1.87 1.82 1z85A1 LYS 106 HB3 -0.18 -0.00 0.20 -0.04 1.79 1.77 1z85A1 LYS 106 HG2 0.01 0.15 -0.11 -0.04 1.46 1.46 1z85A1 LYS 106 HG3 0.04 0.06 -0.03 -0.04 1.46 1.49 1z85A1 LYS 106 HD2 -0.01 0.02 -0.16 -0.04 1.69 1.50 1z85A1 LYS 106 HD3 -0.05 -0.09 -0.01 -0.04 1.68 1.49 1z85A1 LYS 106 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.83 1z85A1 LYS 106 HE3 -0.08 -0.11 -0.03 -0.04 2.99 2.72 1z85A1 PHE 107 H 0.28 0.08 0.15 -0.55 8.34 8.30 1z85A1 PHE 107 HA 0.06 0.14 0.37 -0.75 4.62 4.44 1z85A1 PHE 107 HB2 0.06 -0.05 0.07 -0.04 3.15 3.19 1z85A1 PHE 107 HB3 0.12 -0.10 0.10 -0.04 3.06 3.13 1z85A1 PHE 107 HD2 0.25 -0.08 0.04 -0.04 7.28 7.45 1z85A1 PHE 107 HE2 0.35 0.04 -0.11 -0.04 7.38 7.62 1z85A1 PHE 107 HZ 0.34 0.06 -0.14 -0.04 7.32 7.54 1z85A1 GLU 108 H 0.29 0.06 0.18 -0.55 8.60 8.58 1z85A1 GLU 108 HA 0.07 0.21 0.28 -0.75 4.29 4.09 1z85A1 GLU 108 HB2 0.16 -0.14 0.19 -0.04 2.09 2.26 1z85A1 GLU 108 HB3 0.09 0.05 0.00 -0.04 1.99 2.09 1z85A1 GLU 108 HG2 0.06 0.08 0.08 -0.04 2.34 2.53 1z85A1 GLU 108 HG3 0.10 0.05 0.08 -0.04 2.34 2.53 1z85A1 ARG 109 H 0.13 0.00 -0.21 -0.55 8.46 7.82 1z85A1 ARG 109 HA 0.04 0.22 0.72 -0.75 4.34 4.57 1z85A1 ARG 109 HB2 0.03 -0.04 -0.04 -0.04 1.90 1.80 1z85A1 ARG 109 HB3 0.02 0.00 0.15 -0.04 1.80 1.94 1z85A1 ARG 109 HG2 0.04 0.03 -0.03 -0.04 1.67 1.66 1z85A1 ARG 109 HG3 0.06 -0.18 -0.10 -0.04 1.67 1.41 1z85A1 ARG 109 HD2 0.01 0.31 -0.25 -0.04 3.22 3.25 1z85A1 ARG 109 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 1z85A1 SER 110 H 0.10 0.49 -0.30 -0.55 8.46 8.20 1z85A1 SER 110 HA 0.10 0.10 0.99 -0.75 4.49 4.93 1z85A1 SER 110 HB2 0.14 -0.16 0.09 -0.04 3.95 3.98 1z85A1 SER 110 HB3 0.13 0.09 0.15 -0.04 3.93 4.27 1z85A1 GLN 111 H -0.01 0.07 0.12 -0.55 8.47 8.10 1z85A1 GLN 111 HA -0.03 0.34 0.92 -0.75 4.36 4.83 1z85A1 GLN 111 HB2 -0.15 -0.06 0.08 -0.04 2.15 1.98 1z85A1 GLN 111 HB3 -0.09 0.00 0.16 -0.04 2.02 2.05 1z85A1 GLN 111 HG2 -0.03 -0.03 -0.17 -0.04 2.40 2.14 1z85A1 GLN 111 HG3 -0.04 -0.02 -0.01 -0.04 2.39 2.28 1z85A1 GLN 111 HE21 0.01 0.13 -0.02 -0.04 6.97 7.05 1z85A1 GLN 111 HE22 0.01 -0.13 -0.32 -0.04 7.69 7.21 1z85A1 HIS 112 H 0.13 -0.02 -0.06 -0.55 8.41 7.92 1z85A1 HIS 112 HA 0.02 0.09 0.24 -0.75 4.63 4.23 1z85A1 HIS 112 HB2 0.05 0.10 -0.15 -0.04 3.26 3.23 1z85A1 HIS 112 HB3 0.07 0.09 -0.08 -0.04 3.20 3.23 1z85A1 HIS 112 HD2 0.05 0.05 -0.02 -0.04 6.97 7.01 1z85A1 HIS 112 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 1z85A1 GLU 113 H 0.15 0.23 0.19 -0.55 8.60 8.62 1z85A1 GLU 113 HA 0.04 0.15 0.73 -0.75 4.29 4.46 1z85A1 GLU 113 HB2 0.02 -0.04 0.00 -0.04 2.09 2.03 1z85A1 GLU 113 HB3 0.01 -0.01 -0.07 -0.04 1.99 1.89 1z85A1 GLU 113 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1z85A1 GLU 113 HG3 -0.01 0.13 -0.34 -0.04 2.34 2.08 1z85A1 ILE 114 H 0.09 0.28 0.13 -0.55 8.25 8.20 1z85A1 ILE 114 HA 0.05 0.11 0.71 -0.75 4.18 4.30 1z85A1 ILE 114 HB 0.04 0.02 -0.23 -0.04 1.89 1.69 1z85A1 ILE 114 HG12 -0.03 0.11 -0.02 -0.04 1.49 1.51 1z85A1 ILE 114 HG13 0.18 -0.01 0.08 -0.04 1.21 1.43 1z85A1 ILE 114 HG23 -0.12 -0.00 -0.19 -0.04 0.93 0.59 1z85A1 ILE 114 HD13 -0.27 0.00 -0.09 -0.04 0.88 0.48 1z85A1 SER 115 H 0.01 0.16 0.14 -0.55 8.46 8.22 1z85A1 SER 115 HA 0.12 0.21 0.84 -0.75 4.49 4.90 1z85A1 SER 115 HB2 0.02 0.14 0.11 -0.04 3.95 4.18 1z85A1 SER 115 HB3 -0.02 0.02 0.18 -0.04 3.93 4.07 1z85A1 LEU 116 H 0.08 0.25 0.11 -0.55 8.37 8.26 1z85A1 LEU 116 HA -0.08 0.10 0.42 -0.75 4.35 4.04 1z85A1 LEU 116 HB2 -0.02 -0.00 0.10 -0.04 1.64 1.68 1z85A1 LEU 116 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.63 1z85A1 LEU 116 HG -0.50 -0.00 0.01 -0.04 1.64 1.10 1z85A1 LEU 116 HD13 -0.20 0.02 -0.01 -0.04 0.93 0.71 1z85A1 LEU 116 HD23 -0.38 -0.00 -0.19 -0.04 0.89 0.28 1z85A1 ASP 117 H 0.03 0.08 -0.16 -0.55 8.40 7.80 1z85A1 ASP 117 HA 0.03 0.14 0.40 -0.75 4.63 4.44 1z85A1 ASP 117 HB2 0.02 -0.07 0.07 -0.04 2.71 2.68 1z85A1 ASP 117 HB3 0.02 0.07 -0.06 -0.04 2.70 2.69 1z85A1 LYS 118 H 0.00 0.07 -0.25 -0.55 8.42 7.69 1z85A1 LYS 118 HA 0.01 0.10 0.54 -0.75 4.32 4.22 1z85A1 LYS 118 HB2 -0.08 -0.03 0.12 -0.04 1.87 1.83 1z85A1 LYS 118 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 1z85A1 LYS 118 HG2 -0.09 0.02 -0.09 -0.04 1.46 1.26 1z85A1 LYS 118 HG3 -0.15 0.03 0.05 -0.04 1.46 1.35 1z85A1 LYS 118 HD2 -0.34 0.00 0.03 -0.04 1.69 1.34 1z85A1 LYS 118 HD3 -0.54 -0.03 0.03 -0.04 1.68 1.10 1z85A1 LYS 118 HE2 -1.84 0.00 -0.01 -0.04 2.99 1.10 1z85A1 LYS 118 HE3 -0.60 0.03 0.00 -0.04 2.99 2.38 1z85A1 ALA 119 H 0.04 0.37 -0.11 -0.55 8.40 8.15 1z85A1 ALA 119 HA 0.19 0.02 0.47 -0.75 4.34 4.26 1z85A1 ALA 119 HB3 0.07 0.03 0.05 -0.04 1.41 1.51 1z85A1 LYS 120 H 0.05 0.55 -0.19 -0.55 8.42 8.28 1z85A1 LYS 120 HA 0.02 0.08 0.40 -0.75 4.32 4.06 1z85A1 LYS 120 HB2 0.04 0.06 0.13 -0.04 1.87 2.06 1z85A1 LYS 120 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1z85A1 LYS 120 HG2 0.04 0.04 0.04 -0.04 1.46 1.53 1z85A1 LYS 120 HG3 0.04 0.10 0.06 -0.04 1.46 1.62 1z85A1 LYS 120 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 1z85A1 LYS 120 HD3 0.04 -0.09 -0.09 -0.04 1.68 1.49 1z85A1 LYS 120 HE2 0.07 0.00 0.00 -0.04 2.99 3.02 1z85A1 LYS 120 HE3 0.06 0.06 0.02 -0.04 2.99 3.08 1z85A1 ILE 121 H 0.05 0.36 -0.29 -0.55 8.25 7.82 1z85A1 ILE 121 HA 0.02 0.03 0.54 -0.75 4.18 4.02 1z85A1 ILE 121 HB 0.05 0.14 0.19 -0.04 1.89 2.23 1z85A1 ILE 121 HG12 0.06 -0.05 0.05 -0.04 1.49 1.51 1z85A1 ILE 121 HG13 0.05 0.04 0.06 -0.04 1.21 1.32 1z85A1 ILE 121 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.81 1z85A1 ILE 121 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.83 1z85A1 VAL 122 H 0.09 0.38 -0.16 -0.55 8.24 8.00 1z85A1 VAL 122 HA 0.04 0.00 0.47 -0.75 4.13 3.89 1z85A1 VAL 122 HB 0.08 0.15 0.14 -0.04 2.12 2.46 1z85A1 VAL 122 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.77 1z85A1 VAL 122 HG23 0.27 0.02 0.04 -0.04 0.95 1.23 1z85A1 VAL 123 H -0.02 0.54 -0.10 -0.55 8.24 8.11 1z85A1 VAL 123 HA -0.15 0.04 0.45 -0.75 4.13 3.71 1z85A1 VAL 123 HB -0.11 0.06 0.17 -0.04 2.12 2.20 1z85A1 VAL 123 HG13 -0.27 0.04 -0.10 -0.04 0.97 0.60 1z85A1 VAL 123 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 1z85A1 ARG 124 H -0.18 0.66 -0.10 -0.55 8.46 8.29 1z85A1 ARG 124 HA -0.79 0.03 0.30 -0.75 4.34 3.12 1z85A1 ARG 124 HB2 -0.18 0.06 0.16 -0.04 1.90 1.89 1z85A1 ARG 124 HB3 -0.07 0.06 0.19 -0.04 1.80 1.93 1z85A1 ARG 124 HG2 -0.06 -0.01 -0.14 -0.04 1.67 1.42 1z85A1 ARG 124 HG3 -0.35 -0.01 0.00 -0.04 1.67 1.28 1z85A1 ARG 124 HD2 0.10 0.02 -0.05 -0.04 3.22 3.26 1z85A1 ARG 124 HD3 0.31 -0.05 -0.03 -0.04 3.22 3.41 1z85A1 GLU 125 H -0.09 0.54 -0.10 -0.55 8.60 8.41 1z85A1 GLU 125 HA -0.03 0.02 0.42 -0.75 4.29 3.94 1z85A1 GLU 125 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 1z85A1 GLU 125 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1z85A1 GLU 125 HG2 0.01 0.13 0.11 -0.04 2.34 2.54 1z85A1 GLU 125 HG3 0.01 -0.06 0.01 -0.04 2.34 2.27 1z85A1 ALA 126 H -0.13 0.54 -0.18 -0.55 8.40 8.09 1z85A1 ALA 126 HA -0.09 -0.01 0.50 -0.75 4.34 4.00 1z85A1 ALA 126 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 1z85A1 ALA 127 H -0.30 0.67 -0.10 -0.55 8.40 8.11 1z85A1 ALA 127 HA -0.17 0.01 0.39 -0.75 4.34 3.82 1z85A1 ALA 127 HB3 -0.60 0.06 0.06 -0.04 1.41 0.89 1z85A1 LYS 128 H -0.16 0.68 -0.02 -0.55 8.42 8.36 1z85A1 LYS 128 HA -0.04 -0.00 0.43 -0.75 4.32 3.95 1z85A1 LYS 128 HB2 -0.01 0.04 0.17 -0.04 1.87 2.02 1z85A1 LYS 128 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 1z85A1 LYS 128 HG2 0.12 0.04 -0.17 -0.04 1.46 1.41 1z85A1 LYS 128 HG3 0.09 0.00 -0.03 -0.04 1.46 1.49 1z85A1 LYS 128 HD2 0.29 -0.19 -0.04 -0.04 1.69 1.72 1z85A1 LYS 128 HD3 0.09 -0.00 -0.18 -0.04 1.68 1.55 1z85A1 LYS 128 HE2 0.16 0.05 0.04 -0.04 2.99 3.20 1z85A1 LYS 128 HE3 0.21 0.11 0.14 -0.04 2.99 3.41 1z85A1 GLN 129 H -0.07 0.44 -0.23 -0.55 8.47 8.07 1z85A1 GLN 129 HA -0.03 0.02 0.52 -0.75 4.36 4.11 1z85A1 GLN 129 HB2 -0.03 -0.07 0.12 -0.04 2.15 2.13 1z85A1 GLN 129 HB3 -0.05 0.09 0.21 -0.04 2.02 2.22 1z85A1 CYS 130 H -0.08 0.53 -0.13 -0.55 8.50 8.27 1z85A1 CYS 130 HA -0.05 0.08 0.60 -0.75 4.58 4.46 1z85A1 CYS 130 HB2 -0.08 0.04 0.03 -0.04 2.97 2.92 1z85A1 CYS 130 HB3 -0.05 0.00 0.01 -0.04 2.97 2.89 1z85A1 LYS 131 H -0.10 0.29 -0.53 -0.55 8.42 7.53 1z85A1 LYS 131 HA -0.26 0.00 0.21 -0.75 4.32 3.52 1z85A1 LYS 131 HB2 0.01 0.12 0.26 -0.04 1.87 2.21 1z85A1 LYS 131 HB3 -0.02 -0.12 0.11 -0.04 1.79 1.72 1z85A1 LYS 131 HG2 -0.05 0.09 -0.38 -0.04 1.46 1.07 1z85A1 LYS 131 HG3 -0.01 -0.05 -0.13 -0.04 1.46 1.24 1z85A1 LYS 131 HD2 0.02 -0.11 -0.06 -0.04 1.69 1.50 1z85A1 LYS 131 HD3 -0.08 0.04 -0.03 -0.04 1.68 1.57 1z85A1 LYS 131 HE2 -0.06 0.06 -0.00 -0.04 2.99 2.94 1z85A1 LYS 131 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1z85A1 ARG 132 H -0.10 0.41 -0.08 -0.55 8.46 8.13 1z85A1 ARG 132 HA 0.06 0.13 0.81 -0.75 4.34 4.58 1z85A1 ARG 132 HB2 -0.02 0.12 -0.03 -0.04 1.90 1.93 1z85A1 ARG 132 HB3 -0.04 -0.10 0.07 -0.04 1.80 1.69 1z85A1 ARG 132 HG2 0.13 -0.09 -0.40 -0.04 1.67 1.27 1z85A1 ARG 132 HG3 0.09 -0.13 -0.07 -0.04 1.67 1.51 1z85A1 ARG 132 HD2 0.00 0.05 0.04 -0.04 3.22 3.27 1z85A1 ARG 132 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.14 1z85A1 TYR 133 H 0.29 0.20 -0.04 -0.55 8.29 8.19 1z85A1 TYR 133 HA 0.17 0.10 0.37 -0.75 4.56 4.45 1z85A1 TYR 133 HB2 0.01 0.07 -0.08 -0.04 3.06 3.01 1z85A1 TYR 133 HB3 0.03 -0.21 -0.31 -0.04 2.98 2.45 1z85A1 TYR 133 HD2 0.07 0.06 -0.17 -0.04 7.15 7.07 1z85A1 TYR 133 HE2 0.06 0.04 -0.08 -0.04 6.85 6.83 1z85A1 LEU 134 H 0.17 0.19 -0.12 -0.55 8.37 8.06 1z85A1 LEU 134 HA 0.05 0.07 0.55 -0.75 4.35 4.27 1z85A1 LEU 134 HB2 0.04 -0.06 -0.20 -0.04 1.64 1.38 1z85A1 LEU 134 HB3 0.06 0.04 0.02 -0.04 1.64 1.72 1z85A1 LEU 134 HG 0.05 0.14 -0.26 -0.04 1.64 1.52 1z85A1 LEU 134 HD13 0.04 0.03 -0.13 -0.04 0.93 0.83 1z85A1 LEU 134 HD23 0.02 -0.02 -0.32 -0.04 0.89 0.52 1z85A1 PHE 135 H 0.07 0.45 0.03 -0.55 8.34 8.33 1z85A1 PHE 135 HA -0.03 0.08 0.17 -0.75 4.62 4.09 1z85A1 PHE 135 HB2 -0.03 0.00 0.02 -0.04 3.15 3.11 1z85A1 PHE 135 HB3 -0.06 0.06 -0.06 -0.04 3.06 2.95 1z85A1 PHE 135 HD2 -0.12 -0.02 -0.22 -0.04 7.28 6.89 1z85A1 PHE 135 HE2 -0.62 0.06 -0.05 -0.04 7.38 6.73 1z85A1 PHE 135 HZ -0.14 -0.04 -0.08 -0.04 7.32 7.03 1z85A1 PRO 136 HA 0.01 0.25 0.54 -0.51 4.44 4.73 1z85A1 PRO 136 HB2 -0.07 -0.06 -0.30 -0.04 2.28 1.80 1z85A1 PRO 136 HB3 -0.04 0.23 -0.21 -0.04 2.02 1.95 1z85A1 PRO 136 HG2 -0.07 -0.12 -0.07 -0.04 2.03 1.73 1z85A1 PRO 136 HG3 -0.06 0.09 -0.11 -0.04 2.03 1.90 1z85A1 PRO 136 HD2 -0.06 -0.05 0.13 -0.04 3.68 3.67 1z85A1 PRO 136 HD3 -0.00 0.23 0.16 -0.04 3.65 4.00 1z85A1 LYS 137 H -0.05 0.33 0.31 -0.55 8.42 8.46 1z85A1 LYS 137 HA -0.02 0.09 0.76 -0.75 4.32 4.40 1z85A1 LYS 137 HB2 -0.08 0.04 0.20 -0.04 1.87 1.99 1z85A1 LYS 137 HB3 -0.11 -0.02 -0.00 -0.04 1.79 1.62 1z85A1 LYS 137 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 1z85A1 LYS 137 HG3 0.00 0.10 -0.00 -0.04 1.46 1.52 1z85A1 VAL 138 H -0.07 0.18 0.23 -0.55 8.24 8.03 1z85A1 VAL 138 HA -0.28 0.39 1.02 -0.75 4.13 4.51 1z85A1 VAL 138 HB 0.12 -0.05 0.03 -0.04 2.12 2.18 1z85A1 VAL 138 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 1z85A1 VAL 138 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.88 1z85A1 SER 139 H -0.29 0.49 0.38 -0.55 8.46 8.50 1z85A1 SER 139 HA -0.15 0.01 0.39 -0.75 4.49 3.99 1z85A1 SER 139 HB2 0.06 -0.05 0.22 -0.04 3.95 4.13 1z85A1 SER 139 HB3 -0.07 0.12 0.03 -0.04 3.93 3.98 1z85A1 PHE 140 H 0.08 0.13 0.20 -0.55 8.34 8.19 1z85A1 PHE 140 HA 0.26 0.14 1.00 -0.75 4.62 5.26 1z85A1 PHE 140 HB2 0.12 -0.03 0.11 -0.04 3.15 3.30 1z85A1 PHE 140 HB3 0.13 0.07 -0.04 -0.04 3.06 3.18 1z85A1 PHE 140 HD2 0.15 0.09 0.05 -0.04 7.28 7.53 1z85A1 PHE 140 HE2 0.05 -0.04 -0.02 -0.04 7.38 7.33 1z85A1 PHE 140 HZ 0.03 0.11 0.02 -0.04 7.32 7.43 1z85A1 LEU 141 H 0.40 0.76 0.16 -0.55 8.37 9.14 1z85A1 LEU 141 HA 0.14 0.13 0.81 -0.75 4.35 4.67 1z85A1 LEU 141 HB2 0.15 -0.02 -0.15 -0.04 1.64 1.58 1z85A1 LEU 141 HB3 0.18 -0.01 -0.15 -0.04 1.64 1.62 1z85A1 LEU 141 HG -0.19 -0.00 -0.42 -0.04 1.64 0.98 1z85A1 LEU 141 HD13 -0.30 0.01 0.03 -0.04 0.93 0.62 1z85A1 LEU 141 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1z85A1 GLU 142 H 0.07 0.16 0.03 -0.55 8.60 8.31 1z85A1 GLU 142 HA 0.10 0.09 0.43 -0.75 4.29 4.15 1z85A1 GLU 142 HB2 0.01 0.00 0.09 -0.04 2.09 2.16 1z85A1 GLU 142 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 1z85A1 GLU 142 HG2 0.09 -0.01 -0.02 -0.04 2.34 2.36 1z85A1 GLU 142 HG3 0.03 0.02 0.01 -0.04 2.34 2.37 1z85A1 LYS 143 H -0.10 0.12 -0.02 -0.55 8.42 7.87 1z85A1 LYS 143 HA -0.09 0.19 0.87 -0.75 4.32 4.54 1z85A1 LYS 143 HB2 -0.15 0.01 -0.03 -0.04 1.87 1.66 1z85A1 LYS 143 HB3 -0.13 0.04 -0.11 -0.04 1.79 1.55 1z85A1 LYS 143 HG2 -0.03 0.09 -0.17 -0.04 1.46 1.30 1z85A1 LYS 143 HG3 -0.04 -0.10 -0.25 -0.04 1.46 1.03 1z85A1 LYS 143 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.53 1z85A1 LYS 143 HD3 -0.06 0.03 -0.08 -0.04 1.68 1.53 1z85A1 LYS 143 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1z85A1 LYS 143 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1z85A1 LEU 144 H -0.24 0.15 -0.02 -0.55 8.37 7.72 1z85A1 LEU 144 HA -0.64 0.15 0.61 -0.75 4.35 3.71 1z85A1 LEU 144 HB2 -0.07 -0.03 0.13 -0.04 1.64 1.63 1z85A1 LEU 144 HB3 0.11 0.05 -0.00 -0.04 1.64 1.76 1z85A1 LEU 144 HG -0.65 -0.01 -0.11 -0.04 1.64 0.83 1z85A1 LEU 144 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.03 1z85A1 LEU 144 HD23 -0.24 0.02 -0.16 -0.04 0.89 0.47 1z85A1 GLU 145 H -0.85 0.53 -0.22 -0.55 8.60 7.52 1z85A1 GLU 145 HA -0.22 0.16 0.72 -0.75 4.29 4.19 1z85A1 GLU 145 HB2 -0.24 -0.04 -0.05 -0.04 2.09 1.71 1z85A1 GLU 145 HB3 -0.15 0.05 -0.06 -0.04 1.99 1.80 1z85A1 GLU 145 HG2 -0.11 0.13 -0.11 -0.04 2.34 2.21 1z85A1 GLU 145 HG3 -0.17 -0.19 -0.64 -0.04 2.34 1.30 1z85A1 PHE 146 H 0.02 0.30 0.10 -0.55 8.34 8.21 1z85A1 PHE 146 HA -0.08 0.16 0.94 -0.75 4.62 4.88 1z85A1 PHE 146 HB2 -0.05 0.14 -0.19 -0.04 3.15 3.01 1z85A1 PHE 146 HB3 -0.07 0.08 -0.08 -0.04 3.06 2.95 1z85A1 PHE 146 HD2 -0.10 0.06 -0.24 -0.04 7.28 6.96 1z85A1 PHE 146 HE2 -0.11 -0.01 -0.21 -0.04 7.38 7.00 1z85A1 PHE 146 HZ -0.09 -0.04 -0.16 -0.04 7.32 7.00 1z85A1 SER 147 H 0.11 0.25 0.17 -0.55 8.46 8.45 1z85A1 SER 147 HA 0.04 0.17 0.62 -0.75 4.49 4.57 1z85A1 SER 147 HB2 0.02 -0.01 0.04 -0.04 3.95 3.95 1z85A1 SER 147 HB3 0.02 0.01 -0.05 -0.04 3.93 3.87 1z85A1 GLY 148 H 0.02 0.12 0.11 -0.55 8.43 8.13 1z85A1 GLY 148 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1z85A1 GLY 148 HA3 0.01 0.23 0.79 -0.51 4.01 4.53 1z85A1 ASN 149 H -0.01 0.23 0.16 -0.55 8.53 8.37 1z85A1 ASN 149 HA -0.03 0.04 0.62 -0.75 4.76 4.64 1z85A1 ASN 149 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 1z85A1 ASN 149 HB3 -0.02 0.09 0.18 -0.04 2.79 2.99 1z85A1 ASN 149 HD21 -0.01 0.19 -0.02 -0.04 7.03 7.15 1z85A1 ASN 149 HD22 -0.01 0.34 -0.09 -0.04 7.74 7.94 1z85A1 VAL 150 H -0.07 0.29 0.19 -0.55 8.24 8.11 1z85A1 VAL 150 HA -0.15 0.23 0.67 -0.75 4.13 4.13 1z85A1 VAL 150 HB -0.23 0.01 0.08 -0.04 2.12 1.94 1z85A1 VAL 150 HG13 -0.73 -0.03 -0.22 -0.04 0.97 -0.06 1z85A1 VAL 150 HG23 -0.19 0.02 -0.31 -0.04 0.95 0.43 1z85A1 ILE 151 H -0.11 0.68 0.31 -0.55 8.25 8.58 1z85A1 ILE 151 HA -0.07 0.31 1.17 -0.75 4.18 4.83 1z85A1 ILE 151 HB -0.02 0.01 0.02 -0.04 1.89 1.86 1z85A1 ILE 151 HG12 -0.03 0.08 -0.01 -0.04 1.49 1.49 1z85A1 ILE 151 HG13 -0.02 -0.14 0.05 -0.04 1.21 1.07 1z85A1 ILE 151 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1z85A1 ILE 151 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1z85A1 THR 152 H -0.06 0.64 0.27 -0.55 8.28 8.58 1z85A1 THR 152 HA -0.02 0.08 0.78 -0.75 4.39 4.48 1z85A1 THR 152 HB -0.10 -0.00 0.00 -0.04 4.32 4.18 1z85A1 THR 152 HG23 -0.19 -0.01 -0.20 -0.04 1.22 0.78 1z85A1 LEU 153 H 0.10 0.83 0.39 -0.55 8.37 9.14 1z85A1 LEU 153 HA 0.06 0.17 0.83 -0.75 4.35 4.66 1z85A1 LEU 153 HB2 0.08 0.02 0.18 -0.04 1.64 1.88 1z85A1 LEU 153 HB3 0.06 -0.06 -0.22 -0.04 1.64 1.38 1z85A1 LEU 153 HG 0.04 0.04 -0.17 -0.04 1.64 1.51 1z85A1 LEU 153 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 1z85A1 LEU 153 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 1z85A1 ASP 154 H 0.08 0.31 0.03 -0.55 8.40 8.27 1z85A1 ASP 154 HA 0.05 0.05 0.83 -0.75 4.63 4.81 1z85A1 ASP 154 HB2 0.18 -0.02 -0.00 -0.04 2.71 2.82 1z85A1 ASP 154 HB3 0.07 0.07 0.23 -0.04 2.70 3.03 1z85A1 LEU 155 H 0.03 0.10 -0.13 -0.55 8.37 7.82 1z85A1 LEU 155 HA 0.02 0.13 0.17 -0.75 4.35 3.92 1z85A1 LEU 155 HB2 0.07 -0.01 0.02 -0.04 1.64 1.68 1z85A1 LEU 155 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 1z85A1 LEU 155 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 1z85A1 LEU 155 HD13 0.03 0.01 -0.10 -0.04 0.93 0.82 1z85A1 LEU 155 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 1z85A1 GLN 159 HA -0.06 -0.08 0.27 -0.75 4.36 3.74 1z85A1 ASN 160 H -0.04 0.13 0.11 -0.55 8.53 8.18 1z85A1 ASN 160 HA -0.03 0.00 0.62 -0.75 4.76 4.60 1z85A1 LEU 161 H -0.03 0.26 -0.41 -0.55 8.37 7.64 1z85A1 LEU 161 HA 0.03 0.12 0.57 -0.75 4.35 4.32 1z85A1 LEU 161 HB2 0.01 0.09 0.06 -0.04 1.64 1.76 1z85A1 LEU 161 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 1z85A1 LEU 161 HG 0.20 0.03 -0.28 -0.04 1.64 1.55 1z85A1 LEU 161 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1z85A1 LEU 161 HD23 0.08 0.02 -0.04 -0.04 0.89 0.91 1z85A1 LEU 162 H -0.10 0.01 -0.04 -0.55 8.37 7.70 1z85A1 LEU 162 HA -0.12 0.17 0.41 -0.75 4.35 4.06 1z85A1 LEU 162 HB2 -0.08 -0.08 0.01 -0.04 1.64 1.45 1z85A1 LEU 162 HB3 -0.08 0.08 0.05 -0.04 1.64 1.65 1z85A1 LEU 162 HG -0.21 -0.10 0.08 -0.04 1.64 1.37 1z85A1 LEU 162 HD13 -0.11 0.01 0.02 -0.04 0.93 0.81 1z85A1 LEU 162 HD23 -0.63 0.03 -0.01 -0.04 0.89 0.23 1z85A1 ASP 163 H 0.00 -0.02 -0.71 -0.55 8.40 7.12 1z85A1 ASP 163 HA 0.03 0.21 0.79 -0.75 4.63 4.90 1z85A1 ASP 163 HB2 0.00 0.07 0.04 -0.04 2.71 2.78 1z85A1 ASP 163 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 1z85A1 ALA 164 H 0.04 0.02 -0.38 -0.55 8.40 7.54 1z85A1 ALA 164 HA 0.02 -0.03 0.30 -0.75 4.34 3.87 1z85A1 ALA 164 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 1z85A1 ASN 165 H 0.01 0.10 0.14 -0.55 8.53 8.23 1z85A1 ASN 165 HA 0.01 0.14 0.83 -0.75 4.76 4.98 1z85A1 ASN 165 HB2 0.00 0.04 0.12 -0.04 2.88 3.00 1z85A1 ASN 165 HB3 -0.00 -0.01 0.20 -0.04 2.79 2.93 1z85A1 ASN 165 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.94 1z85A1 ASN 165 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1z85A1 LEU 166 H -0.00 0.20 0.01 -0.55 8.37 8.03 1z85A1 LEU 166 HA -0.01 0.17 0.57 -0.75 4.35 4.31 1z85A1 LEU 166 HB2 -0.04 0.02 -0.04 -0.04 1.64 1.54 1z85A1 LEU 166 HB3 -0.05 0.03 0.05 -0.04 1.64 1.63 1z85A1 LEU 166 HG 0.02 0.10 -0.38 -0.04 1.64 1.33 1z85A1 LEU 166 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.72 1z85A1 LEU 166 HD23 0.01 0.01 -0.24 -0.04 0.89 0.62 1z85A1 GLU 167 H -0.01 -0.01 -0.26 -0.55 8.60 7.77 1z85A1 GLU 167 HA -0.02 0.13 0.31 -0.75 4.29 3.96 1z85A1 GLU 167 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1z85A1 GLU 167 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1z85A1 GLY 168 H -0.01 0.04 0.14 -0.55 8.43 8.05 1z85A1 GLY 168 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 1z85A1 GLY 168 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 1z85A1 SER 169 H 0.00 0.00 0.19 -0.55 8.46 8.10 1z85A1 SER 169 HA 0.00 0.23 0.75 -0.75 4.49 4.72 1z85A1 SER 169 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1z85A1 SER 169 HB3 0.02 0.08 0.12 -0.04 3.93 4.11 1z85A1 ILE 170 H 0.00 0.55 0.36 -0.55 8.25 8.62 1z85A1 ILE 170 HA -0.02 0.29 0.90 -0.75 4.18 4.61 1z85A1 ILE 170 HB -0.02 0.20 -0.46 -0.04 1.89 1.58 1z85A1 ILE 170 HG12 -0.03 -0.07 -0.21 -0.04 1.49 1.14 1z85A1 ILE 170 HG13 -0.03 0.03 -0.11 -0.04 1.21 1.06 1z85A1 ILE 170 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1z85A1 ILE 170 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1z85A1 THR 171 H -0.05 0.57 0.29 -0.55 8.28 8.55 1z85A1 THR 171 HA 0.01 0.27 0.87 -0.75 4.39 4.79 1z85A1 THR 171 HB -0.16 -0.03 0.11 -0.04 4.32 4.19 1z85A1 THR 171 HG23 -0.03 -0.03 -0.27 -0.04 1.22 0.84 1z85A1 VAL 172 H 0.01 0.65 0.32 -0.55 8.24 8.67 1z85A1 VAL 172 HA -0.04 0.28 0.94 -0.75 4.13 4.55 1z85A1 VAL 172 HB 0.02 -0.05 0.19 -0.04 2.12 2.23 1z85A1 VAL 172 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1z85A1 VAL 172 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.81 1z85A1 VAL 173 H -0.03 0.67 0.26 -0.55 8.24 8.58 1z85A1 VAL 173 HA 0.15 0.10 0.86 -0.75 4.13 4.48 1z85A1 VAL 173 HB 0.03 -0.09 0.14 -0.04 2.12 2.16 1z85A1 VAL 173 HG13 0.39 0.00 -0.18 -0.04 0.97 1.15 1z85A1 VAL 173 HG23 -0.22 0.01 -0.18 -0.04 0.95 0.52 1z85A1 VAL 174 H 0.18 0.55 0.25 -0.55 8.24 8.67 1z85A1 VAL 174 HA 0.10 0.07 0.78 -0.75 4.13 4.33 1z85A1 VAL 174 HB 0.14 0.08 0.24 -0.04 2.12 2.54 1z85A1 VAL 174 HG13 0.10 0.01 -0.02 -0.04 0.97 1.02 1z85A1 VAL 174 HG23 0.07 -0.00 -0.06 -0.04 0.95 0.92 1z85A1 GLY 175 H 0.00 0.29 0.25 -0.55 8.43 8.43 1z85A1 GLY 175 HA2 -0.64 0.05 0.39 -0.51 4.01 3.30 1z85A1 GLY 175 HA3 -0.82 0.02 0.31 -0.51 4.01 3.01 1z85A1 PRO 176 HA -0.19 0.12 0.42 -0.51 4.44 4.27 1z85A1 PRO 176 HB2 -0.13 -0.08 -0.11 -0.04 2.28 1.92 1z85A1 PRO 176 HB3 -0.20 0.02 0.03 -0.04 2.02 1.83 1z85A1 PRO 176 HG2 -0.43 0.04 -0.36 -0.04 2.03 1.24 1z85A1 PRO 176 HG3 -0.36 -0.03 -0.12 -0.04 2.03 1.48 1z85A1 PRO 176 HD2 -1.60 0.07 0.01 -0.04 3.68 2.12 1z85A1 PRO 176 HD3 -1.87 0.16 0.10 -0.04 3.65 2.00 1z85A1 GLU 177 H -0.12 0.07 0.12 -0.55 8.60 8.13 1z85A1 GLU 177 HA -0.14 0.15 0.35 -0.75 4.29 3.90 1z85A1 GLU 177 HB2 -0.18 -0.04 0.15 -0.04 2.09 1.98 1z85A1 GLU 177 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.92 1z85A1 GLU 177 HG2 -0.09 0.07 -0.17 -0.04 2.34 2.12 1z85A1 GLU 177 HG3 -0.15 0.04 0.07 -0.04 2.34 2.26 1z85A1 GLY 178 H -0.08 -0.01 -0.20 -0.55 8.43 7.60 1z85A1 GLY 178 HA2 -0.05 0.12 0.56 -0.51 4.01 4.13 1z85A1 GLY 178 HA3 -0.04 0.01 0.29 -0.51 4.01 3.76 1z85A1 GLY 179 H -0.20 0.38 -0.61 -0.55 8.43 7.45 1z85A1 GLY 179 HA2 -0.27 0.03 0.27 -0.51 4.01 3.53 1z85A1 GLY 179 HA3 -0.09 0.15 0.51 -0.51 4.01 4.07 1z85A1 PHE 180 H -0.23 0.14 0.07 -0.55 8.34 7.77 1z85A1 PHE 180 HA 0.01 -0.05 0.61 -0.75 4.62 4.44 1z85A1 PHE 180 HB2 0.01 0.04 0.01 -0.04 3.15 3.18 1z85A1 PHE 180 HB3 0.06 -0.04 -0.08 -0.04 3.06 2.95 1z85A1 PHE 180 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 1z85A1 PHE 180 HE2 -0.09 0.04 -0.17 -0.04 7.38 7.13 1z85A1 PHE 180 HZ -0.05 0.12 -0.20 -0.04 7.32 7.15 1z85A1 SER 181 H 0.23 -0.02 0.15 -0.55 8.46 8.27 1z85A1 SER 181 HA 0.09 0.24 0.60 -0.75 4.49 4.66 1z85A1 SER 181 HB2 0.08 0.02 0.15 -0.04 3.95 4.16 1z85A1 SER 181 HB3 0.11 0.08 0.12 -0.04 3.93 4.20 1z85A1 GLU 182 H 0.06 0.20 0.14 -0.55 8.60 8.46 1z85A1 GLU 182 HA 0.06 0.14 0.44 -0.75 4.29 4.18 1z85A1 GLU 182 HB2 0.04 0.07 0.15 -0.04 2.09 2.32 1z85A1 GLU 182 HB3 0.04 -0.06 0.14 -0.04 1.99 2.07 1z85A1 GLU 182 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.13 1z85A1 GLU 182 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 1z85A1 LYS 183 H 0.06 0.12 -0.04 -0.55 8.42 8.01 1z85A1 LYS 183 HA 0.04 0.11 0.46 -0.75 4.32 4.18 1z85A1 LYS 183 HB2 0.07 -0.06 0.04 -0.04 1.87 1.88 1z85A1 LYS 183 HB3 0.05 0.07 -0.01 -0.04 1.79 1.86 1z85A1 GLU 184 H 0.12 0.02 -0.39 -0.55 8.60 7.80 1z85A1 GLU 184 HA 0.10 0.09 0.54 -0.75 4.29 4.27 1z85A1 GLU 184 HB2 0.27 0.00 0.12 -0.04 2.09 2.44 1z85A1 GLU 184 HB3 0.31 0.06 -0.01 -0.04 1.99 2.31 1z85A1 GLU 184 HG2 0.30 0.10 0.04 -0.04 2.34 2.74 1z85A1 GLU 184 HG3 0.20 -0.03 0.03 -0.04 2.34 2.50 1z85A1 ARG 185 H 0.08 0.55 -0.12 -0.55 8.46 8.42 1z85A1 ARG 185 HA -0.11 0.04 0.45 -0.75 4.34 3.96 1z85A1 ARG 185 HB2 0.04 0.07 0.12 -0.04 1.90 2.08 1z85A1 ARG 185 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 1z85A1 ARG 185 HG2 0.11 -0.06 -0.05 -0.04 1.67 1.64 1z85A1 ARG 185 HG3 0.14 0.16 -0.22 -0.04 1.67 1.71 1z85A1 ARG 185 HD2 0.06 0.00 -0.04 -0.04 3.22 3.21 1z85A1 ARG 185 HD3 0.11 0.03 -0.07 -0.04 3.22 3.25 1z85A1 GLU 186 H 0.02 0.43 -0.16 -0.55 8.60 8.35 1z85A1 GLU 186 HA -0.00 0.07 0.44 -0.75 4.29 4.05 1z85A1 GLU 186 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 1z85A1 GLU 186 HB3 0.01 0.01 -0.01 -0.04 1.99 1.95 1z85A1 GLU 186 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1z85A1 GLU 186 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1z85A1 LEU 187 H 0.02 0.55 0.03 -0.55 8.37 8.42 1z85A1 LEU 187 HA 0.01 0.04 0.46 -0.75 4.35 4.11 1z85A1 LEU 187 HB2 0.02 0.02 0.17 -0.04 1.64 1.82 1z85A1 LEU 187 HB3 0.03 -0.04 0.19 -0.04 1.64 1.78 1z85A1 LEU 187 HG 0.01 0.14 -0.08 -0.04 1.64 1.67 1z85A1 LEU 187 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1z85A1 LEU 187 HD23 -0.00 -0.04 0.00 -0.04 0.89 0.80 1z85A1 LEU 188 H -0.03 0.55 -0.20 -0.55 8.37 8.15 1z85A1 LEU 188 HA 0.03 0.04 0.33 -0.75 4.35 4.00 1z85A1 LEU 188 HB2 -0.20 0.14 0.07 -0.04 1.64 1.61 1z85A1 LEU 188 HB3 -0.17 -0.06 -0.09 -0.04 1.64 1.28 1z85A1 LEU 188 HG -0.00 0.00 0.03 -0.04 1.64 1.63 1z85A1 LEU 188 HD13 -0.48 -0.03 -0.11 -0.04 0.93 0.27 1z85A1 LEU 188 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 1z85A1 ARG 189 H -0.04 0.38 -0.28 -0.55 8.46 7.96 1z85A1 ARG 189 HA -0.04 0.08 0.70 -0.75 4.34 4.33 1z85A1 ARG 189 HB2 -0.02 0.10 0.19 -0.04 1.90 2.13 1z85A1 ARG 189 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.77 1z85A1 ARG 189 HG2 -0.04 -0.05 0.07 -0.04 1.67 1.62 1z85A1 ARG 189 HG3 -0.06 0.03 0.05 -0.04 1.67 1.65 1z85A1 ARG 189 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1z85A1 ARG 189 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 1z85A1 SER 190 H -0.00 0.38 -0.26 -0.55 8.46 8.03 1z85A1 SER 190 HA -0.00 0.07 0.59 -0.75 4.49 4.40 1z85A1 SER 190 HB2 0.00 -0.09 0.14 -0.04 3.95 3.96 1z85A1 SER 190 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 1z85A1 SER 191 H 0.02 0.11 -0.32 -0.55 8.46 7.72 1z85A1 SER 191 HA 0.02 0.15 0.80 -0.75 4.49 4.71 1z85A1 SER 191 HB2 0.09 0.08 0.15 -0.04 3.95 4.24 1z85A1 SER 191 HB3 0.05 -0.02 -0.16 -0.04 3.93 3.76 1z85A1 THR 192 H -0.01 0.28 0.07 -0.55 8.28 8.07 1z85A1 THR 192 HA -0.07 0.19 0.83 -0.75 4.39 4.59 1z85A1 THR 192 HB -0.16 -0.04 -0.11 -0.04 4.32 3.97 1z85A1 THR 192 HG23 -0.18 -0.03 -0.29 -0.04 1.22 0.68 1z85A1 THR 193 H -0.07 0.59 0.29 -0.55 8.28 8.54 1z85A1 THR 193 HA -0.03 0.13 0.85 -0.75 4.39 4.58 1z85A1 THR 193 HB -0.04 0.02 0.28 -0.04 4.32 4.54 1z85A1 THR 193 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.10 1z85A1 ILE 194 H -0.03 0.20 0.10 -0.55 8.25 7.96 1z85A1 ILE 194 HA -0.04 0.08 0.70 -0.75 4.18 4.17 1z85A1 ILE 194 HB -0.02 -0.01 0.14 -0.04 1.89 1.96 1z85A1 ILE 194 HG12 -0.04 0.06 0.02 -0.04 1.49 1.49 1z85A1 ILE 194 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.09 1z85A1 ILE 194 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 1z85A1 ILE 194 HD13 -0.10 -0.03 -0.26 -0.04 0.88 0.45 1z85A1 VAL 195 H 0.00 0.44 0.19 -0.55 8.24 8.32 1z85A1 VAL 195 HA 0.00 0.24 0.59 -0.75 4.13 4.21 1z85A1 VAL 195 HB 0.01 0.00 0.01 -0.04 2.12 2.10 1z85A1 VAL 195 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 1z85A1 VAL 195 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 1z85A1 LEU 202 HA -0.01 -0.11 0.22 -0.75 4.35 3.70 1z85A1 LEU 202 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1z85A1 LEU 202 HB3 -0.01 -0.02 -0.11 -0.04 1.64 1.46 1z85A1 LEU 202 HG -0.02 -0.07 -0.02 -0.04 1.64 1.49 1z85A1 LEU 202 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1z85A1 LEU 202 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 1z85A1 ARG 203 H -0.01 0.07 0.10 -0.55 8.46 8.07 1z85A1 ARG 203 HA 0.01 0.14 0.51 -0.75 4.34 4.25 1z85A1 ARG 203 HB2 -0.03 -0.06 0.11 -0.04 1.90 1.88 1z85A1 ARG 203 HB3 -0.02 -0.11 0.11 -0.04 1.80 1.75 1z85A1 ARG 203 HG2 -0.01 0.05 0.08 -0.04 1.67 1.75 1z85A1 ARG 203 HG3 -0.01 0.05 0.09 -0.04 1.67 1.76 1z85A1 ARG 203 HD2 -0.02 0.05 0.04 -0.04 3.22 3.25 1z85A1 ARG 203 HD3 -0.02 0.05 0.04 -0.04 3.22 3.25 1z85A1 PHE 204 H 0.12 0.15 0.20 -0.55 8.34 8.26 1z85A1 PHE 204 HA -0.05 0.16 0.27 -0.75 4.62 4.25 1z85A1 PHE 204 HB2 -0.07 0.10 0.13 -0.04 3.15 3.26 1z85A1 PHE 204 HB3 -0.12 -0.06 0.17 -0.04 3.06 3.01 1z85A1 PHE 204 HD2 -0.15 0.01 -0.02 -0.04 7.28 7.07 1z85A1 PHE 204 HE2 -0.08 0.05 -0.00 -0.04 7.38 7.31 1z85A1 PHE 204 HZ 0.08 0.08 -0.01 -0.04 7.32 7.42 1z85A1 GLU 205 H -0.15 0.06 -0.08 -0.55 8.60 7.88 1z85A1 GLU 205 HA -0.80 0.13 0.54 -0.75 4.29 3.41 1z85A1 GLU 205 HB2 -0.28 -0.04 0.05 -0.04 2.09 1.78 1z85A1 GLU 205 HB3 -0.51 0.09 -0.03 -0.04 1.99 1.50 1z85A1 GLU 205 HG2 -1.60 0.04 0.01 -0.04 2.34 0.75 1z85A1 GLU 205 HG3 -0.30 -0.08 0.04 -0.04 2.34 1.96 1z85A1 THR 206 H -0.11 0.03 -0.24 -0.55 8.28 7.41 1z85A1 THR 206 HA -0.02 0.10 0.51 -0.75 4.39 4.23 1z85A1 THR 206 HB -0.04 0.10 0.05 -0.04 4.32 4.39 1z85A1 THR 206 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1z85A1 ALA 207 H -0.07 0.65 -0.15 -0.55 8.40 8.28 1z85A1 ALA 207 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1z85A1 ALA 207 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 1z85A1 ALA 208 H -0.19 0.34 -0.35 -0.55 8.40 7.66 1z85A1 ALA 208 HA -0.06 0.03 0.53 -0.75 4.34 4.08 1z85A1 ALA 208 HB3 -0.19 0.03 0.10 -0.04 1.41 1.30 1z85A1 ILE 209 H 0.01 0.42 -0.15 -0.55 8.25 7.98 1z85A1 ILE 209 HA -0.02 0.05 0.40 -0.75 4.18 3.85 1z85A1 ILE 209 HB 0.02 0.07 0.18 -0.04 1.89 2.13 1z85A1 ILE 209 HG12 -0.01 0.00 0.01 -0.04 1.49 1.45 1z85A1 ILE 209 HG13 0.18 0.02 0.08 -0.04 1.21 1.46 1z85A1 ILE 209 HG23 0.00 0.00 -0.17 -0.04 0.93 0.72 1z85A1 ILE 209 HD13 0.14 -0.02 -0.05 -0.04 0.88 0.91 1z85A1 LEU 210 H -0.01 0.60 -0.06 -0.55 8.37 8.36 1z85A1 LEU 210 HA 0.02 0.05 0.43 -0.75 4.35 4.09 1z85A1 LEU 210 HB2 -0.01 0.03 0.11 -0.04 1.64 1.72 1z85A1 LEU 210 HB3 -0.01 0.03 0.11 -0.04 1.64 1.73 1z85A1 LEU 210 HG -0.02 -0.01 -0.14 -0.04 1.64 1.43 1z85A1 LEU 210 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.91 1z85A1 LEU 210 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1z85A1 THR 211 H 0.01 0.38 -0.41 -0.55 8.28 7.71 1z85A1 THR 211 HA 0.07 0.05 0.36 -0.75 4.39 4.12 1z85A1 THR 211 HB 0.01 0.00 0.16 -0.04 4.32 4.46 1z85A1 THR 211 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 1z85A1 VAL 212 H 0.01 0.48 0.07 -0.55 8.24 8.25 1z85A1 VAL 212 HA 0.01 0.03 0.54 -0.75 4.13 3.95 1z85A1 VAL 212 HB -0.03 0.08 0.06 -0.04 2.12 2.19 1z85A1 VAL 212 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 1z85A1 VAL 212 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1z85A1 GLY 213 H 0.01 0.46 -0.28 -0.55 8.43 8.08 1z85A1 GLY 213 HA2 -0.01 0.05 0.48 -0.51 4.01 4.02 1z85A1 GLY 213 HA3 0.01 0.14 0.25 -0.51 4.01 3.90 1z85A1 TYR 214 H 0.14 0.46 -0.25 -0.55 8.29 8.10 1z85A1 TYR 214 HA -0.01 0.02 0.55 -0.75 4.56 4.37 1z85A1 TYR 214 HB2 -0.01 0.03 0.15 -0.04 3.06 3.19 1z85A1 TYR 214 HB3 -0.01 0.10 0.17 -0.04 2.98 3.20 1z85A1 TYR 214 HD2 -0.01 0.00 -0.08 -0.04 7.15 7.02 1z85A1 TYR 214 HE2 -0.01 0.09 -0.09 -0.04 6.85 6.80 1z85A1 ILE 215 H 0.04 0.48 -0.12 -0.55 8.25 8.10 1z85A1 ILE 215 HA -0.27 0.02 0.42 -0.75 4.18 3.60 1z85A1 ILE 215 HB -0.02 0.10 0.12 -0.04 1.89 2.04 1z85A1 ILE 215 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 1z85A1 ILE 215 HG13 0.10 0.17 0.09 -0.04 1.21 1.53 1z85A1 ILE 215 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1z85A1 ILE 215 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1z85A1 ALA 216 H -0.06 0.55 -0.21 -0.55 8.40 8.13 1z85A1 ALA 216 HA -0.06 0.02 0.30 -0.75 4.34 3.85 1z85A1 ALA 216 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1z85A1 LEU 217 H -0.09 0.58 -0.24 -0.55 8.37 8.07 1z85A1 LEU 217 HA -0.06 0.07 0.54 -0.75 4.35 4.15 1z85A1 LEU 217 HB2 -0.03 0.07 0.17 -0.04 1.64 1.81 1z85A1 LEU 217 HB3 -0.09 0.05 0.21 -0.04 1.64 1.78 1z85A1 LEU 217 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 1z85A1 LEU 217 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 1z85A1 LEU 217 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.86 1z85A1 LYS 218 H -0.33 0.68 -0.10 -0.55 8.42 8.10 1z85A1 LYS 218 HA -0.16 -0.00 0.39 -0.75 4.32 3.80 1z85A1 LYS 218 HB2 -0.73 0.03 0.10 -0.04 1.87 1.23 1z85A1 LYS 218 HB3 -0.31 0.04 0.06 -0.04 1.79 1.53 1z85A1 LYS 218 HG2 -0.11 -0.03 -0.08 -0.04 1.46 1.20 1z85A1 LYS 218 HG3 -0.11 -0.03 0.08 -0.04 1.46 1.35 1z85A1 LYS 218 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1z85A1 LYS 218 HD3 -0.18 0.02 -0.05 -0.04 1.68 1.43 1z85A1 LYS 218 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1z85A1 LYS 218 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 1z85A1 LYS 219 H -0.13 0.62 -0.14 -0.55 8.42 8.22 1z85A1 LYS 219 HA -0.06 0.06 0.71 -0.75 4.32 4.27 1z85A1 LYS 219 HB2 -0.06 0.03 0.02 -0.04 1.87 1.82 1z85A1 LYS 219 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.73 1z85A1 LYS 219 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 1z85A1 LYS 219 HG3 -0.09 0.08 0.02 -0.04 1.46 1.43 1z85A1 LYS 219 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.53 1z85A1 LYS 219 HD3 -0.04 -0.08 -0.07 -0.04 1.68 1.45 1z85A1 LYS 219 HE2 -0.02 0.08 0.01 -0.04 2.99 3.02 1z85A1 LYS 219 HE3 -0.02 -0.12 -0.07 -0.04 2.99 2.73 1z85A1 GLN 220 H -0.07 0.33 -0.59 -0.55 8.47 7.59 1z85A1 GLN 220 HA -0.04 0.15 0.33 -0.75 4.36 4.04 1z85A1 GLN 220 HB2 -0.03 0.07 -0.44 -0.04 2.15 1.71 1z85A1 GLN 220 HB3 -0.03 -0.09 0.20 -0.04 2.02 2.06 1z85A1 GLN 220 HG2 -0.03 -0.06 0.05 -0.04 2.40 2.32 1z85A1 GLN 220 HG3 -0.04 0.19 -0.02 -0.04 2.39 2.49 1z85A1 GLN 220 HE21 -0.02 -0.12 -0.01 -0.04 6.97 6.78 1z85A1 GLN 220 HE22 -0.03 0.22 -0.01 -0.04 7.69 7.83 1z85A1 LYS 221 H -0.04 0.62 -0.08 -0.55 8.42 8.36 1z85A1 LYS 221 HA -0.02 0.07 0.61 -0.75 4.32 4.22 1z85A1 LYS 221 HB2 -0.04 -0.02 -0.01 -0.04 1.87 1.76 1z85A1 LYS 221 HB3 -0.02 0.07 0.12 -0.04 1.79 1.92 1z85A1 LYS 221 HG2 -0.03 0.09 -0.24 -0.04 1.46 1.24 1z85A1 LYS 221 HG3 -0.03 -0.10 -0.06 -0.04 1.46 1.23 1z85A1 LYS 221 HD2 -0.02 0.13 0.07 -0.04 1.69 1.84 1z85A1 LYS 221 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 1z85A1 LYS 221 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.90 1z85A1 LYS 221 HE3 -0.01 -0.15 -0.12 -0.04 2.99 2.67 1z85A1 ILE 222 H -0.03 0.24 -0.28 -0.55 8.25 7.62 1z85A1 ILE 222 HA -0.02 0.22 0.14 -0.75 4.18 3.76 1z85A1 ILE 222 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1z85A1 ILE 222 HG12 -0.04 -0.03 -0.35 -0.04 1.49 1.03 1z85A1 ILE 222 HG13 -0.02 -0.04 -0.04 -0.04 1.21 1.07 1z85A1 ILE 222 HG23 -0.03 0.06 -0.21 -0.04 0.93 0.71 1z85A1 ILE 222 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.82