============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 3 0.900 34.876 19.618 51.857 -99.200 -91.000 TYR 16 0.840 22.140 15.575 57.551 -99.200 -91.000 TYR 17 0.840 17.600 10.846 62.423 -99.200 -91.000 TYR 24 0.840 15.613 0.090 47.855 -99.200 -91.000 TYR 25 0.840 12.693 6.389 56.615 -99.200 -91.000 TRP 34 1.040 24.475 4.961 65.672 -99.200 -91.000 TRP6 34 1.020 24.906 7.256 66.016 -99.200 -91.000 PHE 53 1.000 23.038 12.686 63.725 -99.200 -91.000 HIS 65 0.900 32.717 10.578 79.287 -99.200 -91.000 PHE 85 1.000 30.956 9.173 50.806 -99.200 -91.000 HIS 107 0.900 25.492 5.093 47.713 -99.200 -91.000 PHE 145 1.000 21.640 10.412 59.457 -99.200 -91.000 HIS 147 0.900 18.468 11.561 53.009 -99.200 -91.000 HIS 158 0.900 21.200 12.179 48.158 -99.200 -91.000 HIS 160 0.900 22.859 14.120 52.877 -99.200 -91.000 TRP 173 1.040 35.125 10.338 74.205 -99.200 -91.000 TRP6 173 1.020 34.640 9.388 72.090 -99.200 -91.000 TYR 187 0.840 43.160 8.807 48.342 -99.200 -91.000 TYR 192 0.840 30.570 6.727 46.020 -99.200 -91.000 HIS 198 0.900 35.959 -4.985 43.159 -99.200 -91.000 TYR 205 0.840 24.321 -3.594 36.690 -99.200 -91.000 TYR 209 0.840 35.702 3.778 34.429 -99.200 -91.000 PHE 215 1.000 31.189 4.222 37.800 -99.200 -91.000 HIS 219 0.900 22.458 -0.665 31.440 -99.200 -91.000 PHE 228 1.000 14.624 9.201 34.651 -99.200 -91.000 TRP 238 1.040 21.696 31.546 38.218 -99.200 -91.000 TRP6 238 1.020 19.650 32.217 39.198 -99.200 -91.000 TYR 239 0.840 26.807 28.047 35.919 -99.200 -91.000 TRP 277 1.040 11.543 8.839 39.599 -99.200 -91.000 TRP6 277 1.020 12.287 7.974 41.675 -99.200 -91.000 PHE 288 1.000 15.807 1.604 33.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zm5A1 LEU 2 HA -0.36 0.13 0.29 -0.75 4.35 3.66 1zm5A1 LEU 2 HB2 -0.21 -0.06 0.03 -0.04 1.64 1.36 1zm5A1 LEU 2 HB3 -0.12 -0.01 0.00 -0.04 1.64 1.47 1zm5A1 LEU 2 HG -1.06 -0.02 -0.20 -0.04 1.64 0.31 1zm5A1 LEU 2 HD13 -0.14 0.05 -0.25 -0.04 0.93 0.55 1zm5A1 LEU 2 HD23 -0.23 0.00 -0.34 -0.04 0.89 0.28 1zm5A1 SER 3 H -0.21 0.45 0.26 -0.55 8.46 8.41 1zm5A1 SER 3 HA -0.10 0.14 0.87 -0.75 4.49 4.65 1zm5A1 SER 3 HB2 -0.11 0.02 0.07 -0.04 3.95 3.89 1zm5A1 SER 3 HB3 -0.09 0.03 -0.04 -0.04 3.93 3.78 1zm5A1 HIS 4 H -0.35 0.21 0.10 -0.55 8.41 7.83 1zm5A1 HIS 4 HA -0.03 0.55 1.12 -0.75 4.63 5.51 1zm5A1 HIS 4 HB2 -0.01 0.02 0.06 -0.04 3.26 3.29 1zm5A1 HIS 4 HB3 -0.05 -0.02 -0.09 -0.04 3.20 3.00 1zm5A1 HIS 4 HD2 0.01 0.07 -0.29 -0.04 6.97 6.72 1zm5A1 HIS 4 HE1 -0.00 -0.02 0.04 -0.04 7.75 7.72 1zm5A1 VAL 6 HA 0.08 -0.04 0.44 -0.75 4.13 3.85 1zm5A1 VAL 6 HB 0.06 -0.03 0.09 -0.04 2.12 2.19 1zm5A1 VAL 6 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1zm5A1 VAL 6 HG23 0.09 -0.01 0.02 -0.04 0.95 1.01 1zm5A1 LEU 7 H 0.06 0.75 0.26 -0.55 8.37 8.89 1zm5A1 LEU 7 HA 0.05 0.14 0.94 -0.75 4.35 4.72 1zm5A1 LEU 7 HB2 0.07 -0.04 -0.04 -0.04 1.64 1.59 1zm5A1 LEU 7 HB3 0.06 0.05 -0.15 -0.04 1.64 1.56 1zm5A1 LEU 7 HG 0.15 0.03 -0.21 -0.04 1.64 1.58 1zm5A1 LEU 7 HD13 0.10 0.01 -0.22 -0.04 0.93 0.78 1zm5A1 LEU 7 HD23 0.12 -0.03 -0.35 -0.04 0.89 0.59 1zm5A1 THR 8 H 0.02 0.12 0.15 -0.55 8.28 8.03 1zm5A1 THR 8 HA 0.02 0.37 1.01 -0.75 4.39 5.03 1zm5A1 THR 8 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 1zm5A1 THR 8 HG23 0.02 0.05 -0.17 -0.04 1.22 1.07 1zm5A1 ARG 9 H 0.01 0.31 0.23 -0.55 8.46 8.46 1zm5A1 ARG 9 HA 0.00 0.14 0.42 -0.75 4.34 4.15 1zm5A1 ARG 9 HB2 0.00 -0.05 0.22 -0.04 1.90 2.04 1zm5A1 ARG 9 HB3 -0.00 0.02 0.00 -0.04 1.80 1.78 1zm5A1 ARG 9 HG2 0.00 0.07 0.10 -0.04 1.67 1.80 1zm5A1 ARG 9 HG3 0.00 0.03 0.09 -0.04 1.67 1.74 1zm5A1 ARG 9 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 1zm5A1 ARG 9 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.20 1zm5A1 GLN 10 H 0.00 0.12 -0.11 -0.55 8.47 7.93 1zm5A1 GLN 10 HA -0.01 0.11 0.41 -0.75 4.36 4.12 1zm5A1 GLN 10 HB2 -0.01 0.04 0.12 -0.04 2.15 2.27 1zm5A1 GLN 10 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 1zm5A1 GLN 10 HG2 0.00 -0.11 -0.03 -0.04 2.40 2.22 1zm5A1 GLN 10 HG3 -0.00 0.05 -0.24 -0.04 2.39 2.15 1zm5A1 GLN 10 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1zm5A1 GLN 10 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1zm5A1 ASP 11 H 0.00 0.44 -0.62 -0.55 8.40 7.67 1zm5A1 ASP 11 HA -0.02 0.17 0.87 -0.75 4.63 4.90 1zm5A1 ASP 11 HB2 0.02 0.10 0.02 -0.04 2.71 2.81 1zm5A1 ASP 11 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1zm5A1 ILE 12 H -0.00 0.56 -0.09 -0.55 8.25 8.17 1zm5A1 ILE 12 HA 0.01 0.06 0.30 -0.75 4.18 3.80 1zm5A1 ILE 12 HB -0.01 0.05 0.15 -0.04 1.89 2.04 1zm5A1 ILE 12 HG12 -0.01 -0.04 -0.06 -0.04 1.49 1.34 1zm5A1 ILE 12 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 1zm5A1 ILE 12 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.85 1zm5A1 ILE 12 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.78 1zm5A1 GLY 13 H -0.02 0.16 -0.46 -0.55 8.43 7.56 1zm5A1 GLY 13 HA2 -0.03 0.11 0.44 -0.51 4.01 4.03 1zm5A1 GLY 13 HA3 -0.04 0.07 0.23 -0.51 4.01 3.77 1zm5A1 ARG 14 H -0.07 0.25 -0.21 -0.55 8.46 7.87 1zm5A1 ARG 14 HA -0.20 0.01 0.39 -0.75 4.34 3.79 1zm5A1 ARG 14 HB2 -0.11 -0.01 0.12 -0.04 1.90 1.86 1zm5A1 ARG 14 HB3 -0.12 0.19 0.05 -0.04 1.80 1.88 1zm5A1 ARG 14 HG2 -0.15 0.03 -0.02 -0.04 1.67 1.49 1zm5A1 ARG 14 HG3 -0.49 -0.03 -0.03 -0.04 1.67 1.08 1zm5A1 ARG 14 HD2 -0.24 -0.08 0.12 -0.04 3.22 2.98 1zm5A1 ARG 14 HD3 -0.14 0.04 0.02 -0.04 3.22 3.10 1zm5A1 ALA 15 H -0.05 0.31 -0.85 -0.55 8.40 7.26 1zm5A1 ALA 15 HA 0.07 0.02 0.35 -0.75 4.34 4.03 1zm5A1 ALA 15 HB3 0.17 0.08 0.03 -0.04 1.41 1.65 1zm5A1 ALA 16 H -0.12 0.47 -0.57 -0.55 8.40 7.63 1zm5A1 ALA 16 HA 0.11 0.11 0.66 -0.75 4.34 4.46 1zm5A1 ALA 16 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 1zm5A1 SER 17 H -0.25 0.24 -0.05 -0.55 8.46 7.85 1zm5A1 SER 17 HA -0.14 0.03 0.39 -0.75 4.49 4.02 1zm5A1 SER 17 HB2 -0.19 0.03 0.05 -0.04 3.95 3.80 1zm5A1 SER 17 HB3 -0.20 -0.03 0.11 -0.04 3.93 3.77 1zm5A1 TYR 18 H -0.47 0.20 -0.62 -0.55 8.29 6.85 1zm5A1 TYR 18 HA -0.06 0.03 0.24 -0.75 4.56 4.02 1zm5A1 TYR 18 HB2 -1.04 0.14 -0.13 -0.04 3.06 1.99 1zm5A1 TYR 18 HB3 -1.85 -0.03 -0.06 -0.04 2.98 1.00 1zm5A1 TYR 18 HD2 -0.28 0.06 -0.04 -0.04 7.15 6.85 1zm5A1 TYR 18 HE2 -0.36 -0.03 -0.15 -0.04 6.85 6.28 1zm5A1 TYR 19 H -0.00 0.39 -0.50 -0.55 8.29 7.62 1zm5A1 TYR 19 HA 0.03 0.09 0.68 -0.75 4.56 4.61 1zm5A1 TYR 19 HB2 -0.04 0.19 0.12 -0.04 3.06 3.29 1zm5A1 TYR 19 HB3 0.02 -0.07 -0.01 -0.04 2.98 2.87 1zm5A1 TYR 19 HD2 0.06 0.07 0.05 -0.04 7.15 7.28 1zm5A1 TYR 19 HE2 0.19 0.11 -0.06 -0.04 6.85 7.05 1zm5A1 GLU 20 H -0.02 0.25 -0.10 -0.55 8.60 8.17 1zm5A1 GLU 20 HA -0.08 -0.01 0.42 -0.75 4.29 3.87 1zm5A1 GLU 20 HB2 -0.09 -0.00 0.06 -0.04 2.09 2.01 1zm5A1 GLU 20 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.93 1zm5A1 GLU 20 HG2 -0.13 0.02 0.29 -0.04 2.34 2.47 1zm5A1 GLU 20 HG3 -0.16 0.03 0.14 -0.04 2.34 2.31 1zm5A1 ASP 21 H -0.38 0.47 0.34 -0.55 8.40 8.28 1zm5A1 ASP 21 HA -0.37 -0.06 0.27 -0.75 4.63 3.71 1zm5A1 ASP 21 HB2 -0.55 -0.08 -0.06 -0.04 2.71 1.98 1zm5A1 ASP 21 HB3 -1.72 -0.01 0.16 -0.04 2.70 1.08 1zm5A1 GLY 22 H -1.02 0.17 -0.01 -0.55 8.43 7.02 1zm5A1 GLY 22 HA2 -0.27 0.13 0.59 -0.51 4.01 3.95 1zm5A1 GLY 22 HA3 -0.75 -0.03 0.35 -0.51 4.01 3.07 1zm5A1 ALA 23 H -0.04 0.06 -0.12 -0.55 8.40 7.75 1zm5A1 ALA 23 HA 0.12 -0.16 0.58 -0.75 4.34 4.12 1zm5A1 ALA 23 HB3 0.18 0.02 0.09 -0.04 1.41 1.67 1zm5A1 ASP 24 H 0.17 -0.03 -0.01 -0.55 8.40 7.99 1zm5A1 ASP 24 HA 0.12 0.25 0.68 -0.75 4.63 4.93 1zm5A1 ASP 24 HB2 0.07 -0.17 0.13 -0.04 2.71 2.70 1zm5A1 ASP 24 HB3 0.03 -0.02 0.06 -0.04 2.70 2.73 1zm5A1 ASP 25 H 0.06 0.20 0.15 -0.55 8.40 8.26 1zm5A1 ASP 25 HA -0.07 0.11 0.41 -0.75 4.63 4.33 1zm5A1 ASP 25 HB2 -0.07 0.05 0.18 -0.04 2.71 2.82 1zm5A1 ASP 25 HB3 -0.26 -0.05 0.16 -0.04 2.70 2.52 1zm5A1 TYR 26 H 0.15 0.05 -0.08 -0.55 8.29 7.87 1zm5A1 TYR 26 HA 0.04 0.15 0.53 -0.75 4.56 4.53 1zm5A1 TYR 26 HB2 0.06 -0.05 -0.05 -0.04 3.06 2.97 1zm5A1 TYR 26 HB3 0.04 0.24 0.05 -0.04 2.98 3.26 1zm5A1 TYR 26 HD2 0.04 -0.01 -0.02 -0.04 7.15 7.12 1zm5A1 TYR 26 HE2 0.02 0.02 -0.03 -0.04 6.85 6.83 1zm5A1 TYR 27 H 0.24 0.16 -0.64 -0.55 8.29 7.50 1zm5A1 TYR 27 HA 0.08 -0.03 0.50 -0.75 4.56 4.35 1zm5A1 TYR 27 HB2 0.09 -0.08 -0.07 -0.04 3.06 2.97 1zm5A1 TYR 27 HB3 0.06 0.28 0.01 -0.04 2.98 3.28 1zm5A1 TYR 27 HD2 0.06 -0.01 0.06 -0.04 7.15 7.22 1zm5A1 TYR 27 HE2 0.08 0.00 0.08 -0.04 6.85 6.97 1zm5A1 ALA 28 H 0.02 0.39 -0.26 -0.55 8.40 8.01 1zm5A1 ALA 28 HA -0.26 0.07 0.51 -0.75 4.34 3.92 1zm5A1 ALA 28 HB3 -0.05 0.04 0.20 -0.04 1.41 1.56 1zm5A1 LYS 29 H -0.23 0.51 0.23 -0.55 8.42 8.38 1zm5A1 LYS 29 HA -0.07 -0.00 0.33 -0.75 4.32 3.82 1zm5A1 LYS 29 HB2 -0.06 0.10 -0.23 -0.04 1.87 1.64 1zm5A1 LYS 29 HB3 -0.03 -0.02 0.18 -0.04 1.79 1.88 1zm5A1 LYS 29 HG2 -0.07 -0.00 0.12 -0.04 1.46 1.47 1zm5A1 LYS 29 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.33 1zm5A1 LYS 29 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 1zm5A1 LYS 29 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 1zm5A1 LYS 29 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 1zm5A1 LYS 29 HE3 -0.02 0.00 0.02 -0.04 2.99 2.96 1zm5A1 ASP 30 H -0.01 0.10 -1.29 -0.55 8.40 6.66 1zm5A1 ASP 30 HA 0.04 0.06 0.58 -0.75 4.63 4.56 1zm5A1 ASP 30 HB2 0.11 -0.09 0.20 -0.04 2.71 2.89 1zm5A1 ASP 30 HB3 0.16 -0.05 0.05 -0.04 2.70 2.82 1zm5A1 GLY 31 H 0.03 0.28 0.18 -0.55 8.43 8.37 1zm5A1 GLY 31 HA2 0.02 -0.01 0.31 -0.51 4.01 3.81 1zm5A1 GLY 31 HA3 0.04 0.04 0.35 -0.51 4.01 3.93 1zm5A1 ASP 32 H 0.02 -0.14 -1.61 -0.55 8.40 6.12 1zm5A1 ASP 32 HA -0.01 -0.09 0.23 -0.75 4.63 4.02 1zm5A1 ASP 32 HB2 -0.01 -0.03 -0.18 -0.04 2.71 2.44 1zm5A1 ASP 32 HB3 -0.02 0.18 0.03 -0.04 2.70 2.85 1zm5A1 ALA 33 H 0.11 0.09 0.16 -0.55 8.40 8.22 1zm5A1 ALA 33 HA 0.07 0.06 0.30 -0.75 4.34 4.02 1zm5A1 ALA 33 HB3 0.32 -0.01 0.18 -0.04 1.41 1.86 1zm5A1 SER 34 H 0.00 -0.02 -0.07 -0.55 8.46 7.82 1zm5A1 SER 34 HA -0.37 0.57 1.25 -0.75 4.49 5.18 1zm5A1 SER 34 HB2 -0.70 0.02 0.13 -0.04 3.95 3.36 1zm5A1 SER 34 HB3 -0.11 -0.00 0.09 -0.04 3.93 3.86 1zm5A1 GLU 35 H -0.56 0.41 0.30 -0.55 8.60 8.20 1zm5A1 GLU 35 HA -0.19 0.12 0.33 -0.75 4.29 3.80 1zm5A1 GLU 35 HB2 -0.12 0.19 -0.26 -0.04 2.09 1.86 1zm5A1 GLU 35 HB3 -0.16 -0.05 -0.06 -0.04 1.99 1.67 1zm5A1 GLU 35 HG2 -0.01 0.31 -0.09 -0.04 2.34 2.51 1zm5A1 GLU 35 HG3 -0.02 -0.13 0.04 -0.04 2.34 2.19 1zm5A1 TRP 36 H 0.07 0.42 0.07 -0.55 7.97 7.99 1zm5A1 TRP 36 HA -0.11 0.22 0.74 -0.75 4.62 4.71 1zm5A1 TRP 36 HB2 -0.02 -0.07 -0.15 -0.04 3.23 2.94 1zm5A1 TRP 36 HB3 -0.01 -0.00 -0.05 -0.04 3.23 3.13 1zm5A1 TRP 36 HD1 -0.00 0.21 -0.38 -0.04 7.22 7.00 1zm5A1 TRP 36 HE1 0.05 -0.03 0.06 -0.04 10.20 10.24 1zm5A1 TRP 36 HE3 0.03 0.13 -0.17 -0.04 7.59 7.54 1zm5A1 TRP 36 HZ2 0.15 -0.12 -0.01 -0.04 7.44 7.42 1zm5A1 TRP 36 HZ3 0.24 0.02 -0.20 -0.04 7.13 7.14 1zm5A1 TRP 36 HH2 0.34 -0.00 -0.15 -0.04 7.19 7.34 1zm5A1 GLN 37 H 0.27 0.46 0.40 -0.55 8.47 9.05 1zm5A1 GLN 37 HA 0.09 0.12 0.58 -0.75 4.36 4.39 1zm5A1 GLN 37 HB2 0.00 0.12 -0.21 -0.04 2.15 2.02 1zm5A1 GLN 37 HB3 0.03 -0.05 -0.07 -0.04 2.02 1.89 1zm5A1 GLN 37 HG2 0.03 -0.09 0.02 -0.04 2.40 2.31 1zm5A1 GLN 37 HG3 0.02 0.03 0.12 -0.04 2.39 2.51 1zm5A1 GLN 37 HE21 -0.02 0.26 0.08 -0.04 6.97 7.25 1zm5A1 GLN 37 HE22 0.01 -0.08 -0.09 -0.04 7.69 7.49 1zm5A1 GLY 38 H 0.05 0.15 0.11 -0.55 8.43 8.20 1zm5A1 GLY 38 HA2 0.05 0.02 0.45 -0.51 4.01 4.02 1zm5A1 GLY 38 HA3 0.08 0.41 1.01 -0.51 4.01 4.99 1zm5A1 LYS 39 H 0.04 0.20 0.29 -0.55 8.42 8.40 1zm5A1 LYS 39 HA 0.02 0.10 0.50 -0.75 4.32 4.19 1zm5A1 LYS 39 HB2 0.01 -0.00 0.23 -0.04 1.87 2.07 1zm5A1 LYS 39 HB3 0.00 0.07 0.07 -0.04 1.79 1.90 1zm5A1 LYS 39 HG2 0.01 -0.00 0.09 -0.04 1.46 1.52 1zm5A1 LYS 39 HG3 0.02 -0.08 0.18 -0.04 1.46 1.54 1zm5A1 LYS 39 HD2 -0.00 0.26 0.11 -0.04 1.69 2.02 1zm5A1 LYS 39 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1zm5A1 LYS 39 HE2 0.01 -0.02 0.07 -0.04 2.99 3.01 1zm5A1 LYS 39 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 1zm5A1 GLY 40 H 0.07 -0.01 -0.01 -0.55 8.43 7.93 1zm5A1 GLY 40 HA2 0.16 0.11 0.26 -0.51 4.01 4.03 1zm5A1 GLY 40 HA3 0.20 0.03 -0.05 -0.51 4.01 3.68 1zm5A1 ALA 41 H 0.08 0.26 -0.24 -0.55 8.40 7.94 1zm5A1 ALA 41 HA -0.13 0.05 0.36 -0.75 4.34 3.85 1zm5A1 ALA 41 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 1zm5A1 GLU 42 H 0.02 0.46 -0.15 -0.55 8.60 8.38 1zm5A1 GLU 42 HA -0.03 -0.03 0.42 -0.75 4.29 3.90 1zm5A1 GLU 42 HB2 0.02 0.14 0.16 -0.04 2.09 2.38 1zm5A1 GLU 42 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1zm5A1 GLU 42 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1zm5A1 GLU 42 HG3 0.02 0.22 0.09 -0.04 2.34 2.63 1zm5A1 GLU 43 H 0.07 0.40 -0.39 -0.55 8.60 8.13 1zm5A1 GLU 43 HA 0.06 0.01 0.44 -0.75 4.29 4.04 1zm5A1 GLU 43 HB2 0.23 0.14 0.16 -0.04 2.09 2.59 1zm5A1 GLU 43 HB3 0.27 -0.03 -0.03 -0.04 1.99 2.16 1zm5A1 GLU 43 HG2 0.03 0.02 -0.02 -0.04 2.34 2.32 1zm5A1 GLU 43 HG3 -0.02 -0.08 -0.08 -0.04 2.34 2.11 1zm5A1 LEU 44 H 0.01 0.36 -0.41 -0.55 8.37 7.78 1zm5A1 LEU 44 HA -0.03 0.11 0.69 -0.75 4.35 4.36 1zm5A1 LEU 44 HB2 -0.23 0.05 0.05 -0.04 1.64 1.48 1zm5A1 LEU 44 HB3 -0.25 -0.04 0.10 -0.04 1.64 1.40 1zm5A1 LEU 44 HG -0.13 0.06 -0.12 -0.04 1.64 1.41 1zm5A1 LEU 44 HD13 -0.54 -0.03 -0.09 -0.04 0.93 0.23 1zm5A1 LEU 44 HD23 -0.49 0.01 -0.03 -0.04 0.89 0.33 1zm5A1 GLY 45 H -0.04 0.32 -0.51 -0.55 8.43 7.65 1zm5A1 GLY 45 HA2 -0.05 -0.00 0.31 -0.51 4.01 3.75 1zm5A1 GLY 45 HA3 -0.06 0.01 0.43 -0.51 4.01 3.88 1zm5A1 LEU 46 H -0.15 0.24 -0.06 -0.55 8.37 7.85 1zm5A1 LEU 46 HA -0.25 0.13 0.78 -0.75 4.35 4.26 1zm5A1 LEU 46 HB2 -0.66 -0.08 -0.04 -0.04 1.64 0.82 1zm5A1 LEU 46 HB3 -1.72 -0.05 -0.08 -0.04 1.64 -0.25 1zm5A1 LEU 46 HG -0.44 0.11 -0.62 -0.04 1.64 0.65 1zm5A1 LEU 46 HD13 -1.33 -0.04 -0.08 -0.04 0.93 -0.56 1zm5A1 LEU 46 HD23 -0.41 0.04 0.02 -0.04 0.89 0.50 1zm5A1 SER 47 H 0.05 0.36 0.15 -0.55 8.46 8.48 1zm5A1 SER 47 HA 0.17 0.11 0.57 -0.75 4.49 4.59 1zm5A1 SER 47 HB2 0.06 -0.04 0.10 -0.04 3.95 4.03 1zm5A1 SER 47 HB3 0.03 0.06 -0.20 -0.04 3.93 3.78 1zm5A1 GLY 48 H 0.12 0.12 0.16 -0.55 8.43 8.29 1zm5A1 GLY 48 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1zm5A1 GLY 48 HA3 0.09 0.07 0.50 -0.51 4.01 4.16 1zm5A1 GLU 49 H 0.04 0.05 0.17 -0.55 8.60 8.31 1zm5A1 GLU 49 HA -0.10 0.23 0.20 -0.75 4.29 3.88 1zm5A1 GLU 49 HB2 0.01 -0.00 0.16 -0.04 2.09 2.21 1zm5A1 GLU 49 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 1zm5A1 GLU 49 HG2 0.03 0.16 -0.10 -0.04 2.34 2.39 1zm5A1 GLU 49 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 1zm5A1 VAL 50 H -0.29 0.07 -0.02 -0.55 8.24 7.45 1zm5A1 VAL 50 HA -0.89 0.15 0.56 -0.75 4.13 3.20 1zm5A1 VAL 50 HB -0.49 -0.02 0.01 -0.04 2.12 1.58 1zm5A1 VAL 50 HG13 -1.07 0.01 -0.22 -0.04 0.97 -0.35 1zm5A1 VAL 50 HG23 -1.36 0.00 -0.14 -0.04 0.95 -0.60 1zm5A1 ASP 51 H 0.42 0.20 0.12 -0.55 8.40 8.59 1zm5A1 ASP 51 HA 0.16 0.15 0.68 -0.75 4.63 4.86 1zm5A1 ASP 51 HB2 0.25 0.18 0.09 -0.04 2.71 3.19 1zm5A1 ASP 51 HB3 0.36 -0.03 0.20 -0.04 2.70 3.19 1zm5A1 SER 52 H -0.03 0.24 0.17 -0.55 8.46 8.30 1zm5A1 SER 52 HA -0.20 0.11 0.29 -0.75 4.49 3.94 1zm5A1 SER 52 HB2 -0.20 -0.03 0.08 -0.04 3.95 3.76 1zm5A1 SER 52 HB3 -0.45 0.06 0.04 -0.04 3.93 3.54 1zm5A1 LYS 53 H 0.05 0.05 -0.23 -0.55 8.42 7.74 1zm5A1 LYS 53 HA 0.05 0.13 0.44 -0.75 4.32 4.19 1zm5A1 LYS 53 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 1zm5A1 LYS 53 HB3 0.08 -0.07 0.10 -0.04 1.79 1.85 1zm5A1 LYS 53 HG2 0.05 0.04 -0.25 -0.04 1.46 1.26 1zm5A1 LYS 53 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 1zm5A1 LYS 53 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1zm5A1 LYS 53 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 1zm5A1 LYS 53 HE2 0.02 0.02 -0.05 -0.04 2.99 2.95 1zm5A1 LYS 53 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1zm5A1 ARG 54 H 0.19 0.05 -0.07 -0.55 8.46 8.07 1zm5A1 ARG 54 HA 0.12 0.10 0.38 -0.75 4.34 4.18 1zm5A1 ARG 54 HB2 0.19 -0.02 0.14 -0.04 1.90 2.16 1zm5A1 ARG 54 HB3 0.47 -0.01 0.11 -0.04 1.80 2.32 1zm5A1 ARG 54 HG2 0.03 0.07 0.02 -0.04 1.67 1.74 1zm5A1 ARG 54 HG3 0.10 -0.01 -0.08 -0.04 1.67 1.63 1zm5A1 ARG 54 HD2 0.04 -0.07 0.09 -0.04 3.22 3.24 1zm5A1 ARG 54 HD3 0.02 -0.02 0.04 -0.04 3.22 3.23 1zm5A1 PHE 55 H 0.50 0.69 -0.20 -0.55 8.34 8.78 1zm5A1 PHE 55 HA 0.47 0.02 0.36 -0.75 4.62 4.72 1zm5A1 PHE 55 HB2 0.24 -0.05 -0.05 -0.04 3.15 3.25 1zm5A1 PHE 55 HB3 0.33 0.08 -0.02 -0.04 3.06 3.41 1zm5A1 PHE 55 HD2 0.35 0.01 -0.09 -0.04 7.28 7.51 1zm5A1 PHE 55 HE2 0.15 0.07 -0.02 -0.04 7.38 7.54 1zm5A1 PHE 55 HZ 0.10 -0.02 -0.05 -0.04 7.32 7.31 1zm5A1 ARG 56 H 0.22 0.43 -0.26 -0.55 8.46 8.30 1zm5A1 ARG 56 HA -0.07 0.02 0.40 -0.75 4.34 3.95 1zm5A1 ARG 56 HB2 0.08 0.09 0.17 -0.04 1.90 2.20 1zm5A1 ARG 56 HB3 0.05 0.13 0.17 -0.04 1.80 2.11 1zm5A1 ARG 56 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.50 1zm5A1 ARG 56 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1zm5A1 ARG 56 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1zm5A1 ARG 56 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 1zm5A1 GLU 57 H 0.07 0.38 -0.28 -0.55 8.60 8.23 1zm5A1 GLU 57 HA -0.01 0.02 0.46 -0.75 4.29 4.01 1zm5A1 GLU 57 HB2 0.03 0.17 0.20 -0.04 2.09 2.45 1zm5A1 GLU 57 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1zm5A1 GLU 57 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1zm5A1 GLU 57 HG3 0.04 0.23 -0.01 -0.04 2.34 2.56 1zm5A1 LEU 58 H 0.03 0.61 0.03 -0.55 8.37 8.49 1zm5A1 LEU 58 HA -0.07 -0.02 0.35 -0.75 4.35 3.85 1zm5A1 LEU 58 HB2 0.10 0.06 0.11 -0.04 1.64 1.86 1zm5A1 LEU 58 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1zm5A1 LEU 58 HG 0.02 0.16 0.06 -0.04 1.64 1.84 1zm5A1 LEU 58 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 1zm5A1 LEU 58 HD23 -0.20 0.01 -0.12 -0.04 0.89 0.54 1zm5A1 LEU 59 H -0.17 0.49 -0.33 -0.55 8.37 7.81 1zm5A1 LEU 59 HA -0.12 0.09 0.45 -0.75 4.35 4.01 1zm5A1 LEU 59 HB2 -0.18 0.15 0.14 -0.04 1.64 1.70 1zm5A1 LEU 59 HB3 -0.13 -0.10 -0.01 -0.04 1.64 1.37 1zm5A1 LEU 59 HG -0.98 0.21 0.03 -0.04 1.64 0.86 1zm5A1 LEU 59 HD13 -0.28 -0.04 -0.06 -0.04 0.93 0.51 1zm5A1 LEU 59 HD23 -0.22 -0.02 -0.05 -0.04 0.89 0.56 1zm5A1 ALA 60 H -0.06 0.30 -0.40 -0.55 8.40 7.70 1zm5A1 ALA 60 HA -0.03 -0.00 0.48 -0.75 4.34 4.04 1zm5A1 ALA 60 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1zm5A1 GLY 61 H -0.05 0.21 -0.38 -0.55 8.43 7.67 1zm5A1 GLY 61 HA2 -0.05 0.09 0.25 -0.51 4.01 3.79 1zm5A1 GLY 61 HA3 -0.02 0.12 0.77 -0.51 4.01 4.36 1zm5A1 ASN 62 H -0.06 0.43 -0.03 -0.55 8.53 8.31 1zm5A1 ASN 62 HA -0.07 0.16 0.91 -0.75 4.76 5.01 1zm5A1 ASN 62 HB2 -0.03 0.03 -0.16 -0.04 2.88 2.69 1zm5A1 ASN 62 HB3 -0.04 0.04 0.00 -0.04 2.79 2.76 1zm5A1 ASN 62 HD21 -0.02 -0.01 -0.13 -0.04 7.03 6.82 1zm5A1 ASN 62 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.58 1zm5A1 ILE 63 H -0.17 0.24 -0.01 -0.55 8.25 7.76 1zm5A1 ILE 63 HA -0.31 0.13 0.45 -0.75 4.18 3.70 1zm5A1 ILE 63 HB -0.40 -0.03 0.02 -0.04 1.89 1.44 1zm5A1 ILE 63 HG12 -1.35 0.03 -0.07 -0.04 1.49 0.06 1zm5A1 ILE 63 HG13 -0.92 0.02 -0.07 -0.04 1.21 0.20 1zm5A1 ILE 63 HG23 -0.47 -0.06 -0.12 -0.04 0.93 0.24 1zm5A1 ILE 63 HD13 -0.39 0.00 -0.21 -0.04 0.88 0.25 1zm5A1 GLY 64 H -0.05 0.10 -0.16 -0.55 8.43 7.77 1zm5A1 GLY 64 HA2 -0.01 0.03 0.30 -0.51 4.01 3.81 1zm5A1 GLY 64 HA3 -0.03 0.21 0.46 -0.51 4.01 4.14 1zm5A1 GLU 65 H -0.00 0.28 -0.47 -0.55 8.60 7.86 1zm5A1 GLU 65 HA 0.03 0.11 0.47 -0.75 4.29 4.15 1zm5A1 GLU 65 HB2 0.08 0.02 0.15 -0.04 2.09 2.29 1zm5A1 GLU 65 HB3 0.02 0.06 0.08 -0.04 1.99 2.12 1zm5A1 GLU 65 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.18 1zm5A1 GLU 65 HG3 0.40 -0.02 0.00 -0.04 2.34 2.68 1zm5A1 GLY 66 H 0.03 0.63 -0.05 -0.55 8.43 8.50 1zm5A1 GLY 66 HA2 -0.02 0.01 0.29 -0.51 4.01 3.78 1zm5A1 GLY 66 HA3 -0.06 0.09 0.49 -0.51 4.01 4.03 1zm5A1 HIS 67 H 0.15 -0.05 -0.36 -0.55 8.41 7.60 1zm5A1 HIS 67 HA 0.01 0.23 0.90 -0.75 4.63 5.02 1zm5A1 HIS 67 HB2 -0.07 -0.18 -0.06 -0.04 3.26 2.91 1zm5A1 HIS 67 HB3 0.00 0.10 0.09 -0.04 3.20 3.34 1zm5A1 HIS 67 HD2 0.15 -0.01 0.02 -0.04 6.97 7.09 1zm5A1 HIS 67 HE1 0.07 0.04 -0.04 -0.04 7.75 7.78 1zm5A1 ARG 68 H 0.11 0.13 0.15 -0.55 8.46 8.30 1zm5A1 ARG 68 HA 0.03 0.09 0.61 -0.75 4.34 4.32 1zm5A1 ARG 68 HB2 0.03 -0.01 0.14 -0.04 1.90 2.01 1zm5A1 ARG 68 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 1zm5A1 ARG 68 HG2 0.05 0.25 -0.15 -0.04 1.67 1.79 1zm5A1 ARG 68 HG3 0.04 -0.03 0.03 -0.04 1.67 1.68 1zm5A1 ARG 68 HD2 0.12 -0.08 0.16 -0.04 3.22 3.38 1zm5A1 ARG 68 HD3 0.10 0.04 0.05 -0.04 3.22 3.37 1zm5A1 ILE 69 H 0.02 0.05 0.10 -0.55 8.25 7.87 1zm5A1 ILE 69 HA -0.00 0.27 0.37 -0.75 4.18 4.06 1zm5A1 ILE 69 HB 0.01 -0.08 0.12 -0.04 1.89 1.89 1zm5A1 ILE 69 HG12 -0.01 0.08 -0.08 -0.04 1.49 1.44 1zm5A1 ILE 69 HG13 0.00 -0.09 0.03 -0.04 1.21 1.11 1zm5A1 ILE 69 HG23 0.00 0.04 0.02 -0.04 0.93 0.95 1zm5A1 ILE 69 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 1zm5A1 ARG 71 HA 0.03 -0.11 0.27 -0.75 4.34 3.78 1zm5A1 ARG 71 HB2 0.02 0.07 0.08 -0.04 1.90 2.03 1zm5A1 ARG 71 HB3 0.02 -0.10 0.21 -0.04 1.80 1.89 1zm5A1 ARG 71 HG2 0.03 -0.10 0.14 -0.04 1.67 1.71 1zm5A1 ARG 71 HG3 0.03 0.08 0.14 -0.04 1.67 1.87 1zm5A1 ARG 71 HD2 0.02 -0.20 0.17 -0.04 3.22 3.17 1zm5A1 ARG 71 HD3 0.03 0.06 0.16 -0.04 3.22 3.43 1zm5A1 SER 72 H 0.02 0.32 0.12 -0.55 8.46 8.38 1zm5A1 SER 72 HA 0.01 0.11 0.41 -0.75 4.49 4.26 1zm5A1 SER 72 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 1zm5A1 SER 72 HB3 0.02 0.05 0.06 -0.04 3.93 4.01 1zm5A1 ALA 73 H 0.02 0.07 -0.45 -0.55 8.40 7.50 1zm5A1 ALA 73 HA 0.01 0.12 0.49 -0.75 4.34 4.21 1zm5A1 ALA 73 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1zm5A1 THR 74 H 0.02 0.41 -0.50 -0.55 8.28 7.66 1zm5A1 THR 74 HA 0.01 -0.06 0.39 -0.75 4.39 3.98 1zm5A1 THR 74 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1zm5A1 THR 74 HG23 0.01 0.03 -0.24 -0.04 1.22 0.98 1zm5A1 ARG 75 H 0.01 0.06 0.16 -0.55 8.46 8.14 1zm5A1 ARG 75 HA 0.01 0.07 0.42 -0.75 4.34 4.08 1zm5A1 ARG 75 HB2 0.01 -0.02 0.07 -0.04 1.90 1.91 1zm5A1 ARG 75 HB3 0.01 -0.11 0.03 -0.04 1.80 1.68 1zm5A1 ARG 75 HG2 0.01 0.02 0.06 -0.04 1.67 1.72 1zm5A1 ARG 75 HG3 0.01 0.09 0.12 -0.04 1.67 1.85 1zm5A1 ARG 75 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 1zm5A1 ARG 75 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1zm5A1 GLN 76 H 0.01 0.13 0.19 -0.55 8.47 8.25 1zm5A1 GLN 76 HA 0.01 0.18 0.46 -0.75 4.36 4.26 1zm5A1 GLN 76 HB2 0.01 -0.05 0.11 -0.04 2.15 2.17 1zm5A1 GLN 76 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1zm5A1 GLN 76 HG2 0.01 0.05 0.07 -0.04 2.40 2.48 1zm5A1 GLN 76 HG3 0.01 0.04 0.11 -0.04 2.39 2.51 1zm5A1 GLN 76 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1zm5A1 GLN 76 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1zm5A1 ASP 77 H 0.01 0.00 -0.31 -0.55 8.40 7.55 1zm5A1 ASP 77 HA 0.01 0.18 0.65 -0.75 4.63 4.71 1zm5A1 ASP 77 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1zm5A1 ASP 77 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1zm5A1 SER 78 H 0.01 0.42 -0.65 -0.55 8.46 7.69 1zm5A1 SER 78 HA 0.01 0.13 0.79 -0.75 4.49 4.67 1zm5A1 SER 78 HB2 0.01 0.13 -0.06 -0.04 3.95 4.00 1zm5A1 SER 78 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 1zm5A1 LYS 79 H 0.01 0.11 0.11 -0.55 8.42 8.10 1zm5A1 LYS 79 HA 0.01 0.14 0.77 -0.75 4.32 4.49 1zm5A1 LYS 79 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1zm5A1 LYS 79 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1zm5A1 LYS 79 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 1zm5A1 LYS 79 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1zm5A1 LYS 79 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1zm5A1 LYS 79 HD3 0.01 -0.06 0.01 -0.04 1.68 1.59 1zm5A1 LYS 79 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1zm5A1 LYS 79 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1zm5A1 GLU 80 H 0.01 0.11 0.22 -0.55 8.60 8.39 1zm5A1 GLU 80 HA 0.01 0.10 0.51 -0.75 4.29 4.16 1zm5A1 GLU 80 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1zm5A1 GLU 80 HB3 0.01 -0.15 0.16 -0.04 1.99 1.97 1zm5A1 GLU 80 HG2 0.01 0.11 -0.17 -0.04 2.34 2.25 1zm5A1 GLU 80 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1zm5A1 ARG 81 H 0.02 0.17 0.26 -0.55 8.46 8.36 1zm5A1 ARG 81 HA 0.02 0.14 0.97 -0.75 4.34 4.72 1zm5A1 ARG 81 HB2 0.03 -0.02 0.22 -0.04 1.90 2.09 1zm5A1 ARG 81 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 1zm5A1 ARG 81 HG2 0.03 -0.00 -0.09 -0.04 1.67 1.56 1zm5A1 ARG 81 HG3 0.02 0.11 -0.05 -0.04 1.67 1.72 1zm5A1 ARG 81 HD2 0.02 -0.01 0.05 -0.04 3.22 3.25 1zm5A1 ARG 81 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 1zm5A1 ILE 82 H 0.03 0.66 0.33 -0.55 8.25 8.72 1zm5A1 ILE 82 HA 0.01 0.29 0.94 -0.75 4.18 4.67 1zm5A1 ILE 82 HB -0.02 0.15 0.18 -0.04 1.89 2.15 1zm5A1 ILE 82 HG12 0.03 0.05 -0.35 -0.04 1.49 1.17 1zm5A1 ILE 82 HG13 0.03 -0.05 -0.40 -0.04 1.21 0.75 1zm5A1 ILE 82 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.64 1zm5A1 ILE 82 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 1zm5A1 GLY 83 H 0.04 0.27 0.19 -0.55 8.43 8.39 1zm5A1 GLY 83 HA2 0.06 0.03 0.35 -0.51 4.01 3.95 1zm5A1 GLY 83 HA3 0.07 0.13 0.55 -0.51 4.01 4.25 1zm5A1 LEU 84 H 0.09 0.90 0.30 -0.55 8.37 9.11 1zm5A1 LEU 84 HA 0.08 0.06 0.94 -0.75 4.35 4.67 1zm5A1 LEU 84 HB2 0.06 -0.00 -0.09 -0.04 1.64 1.57 1zm5A1 LEU 84 HB3 0.07 0.00 0.14 -0.04 1.64 1.81 1zm5A1 LEU 84 HG 0.06 0.02 -0.25 -0.04 1.64 1.44 1zm5A1 LEU 84 HD13 0.07 -0.00 0.07 -0.04 0.93 1.03 1zm5A1 LEU 84 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1zm5A1 ASP 85 H 0.10 0.21 0.12 -0.55 8.40 8.28 1zm5A1 ASP 85 HA 0.08 0.18 0.81 -0.75 4.63 4.94 1zm5A1 ASP 85 HB2 0.14 -0.00 -0.10 -0.04 2.71 2.70 1zm5A1 ASP 85 HB3 0.11 0.02 0.04 -0.04 2.70 2.84 1zm5A1 LEU 86 H 0.08 0.61 0.24 -0.55 8.37 8.74 1zm5A1 LEU 86 HA -0.04 0.29 1.00 -0.75 4.35 4.84 1zm5A1 LEU 86 HB2 0.10 -0.00 0.24 -0.04 1.64 1.94 1zm5A1 LEU 86 HB3 -0.27 0.01 -0.03 -0.04 1.64 1.31 1zm5A1 LEU 86 HG 0.06 0.01 -0.16 -0.04 1.64 1.51 1zm5A1 LEU 86 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1zm5A1 LEU 86 HD23 0.01 0.02 -0.15 -0.04 0.89 0.72 1zm5A1 THR 87 H -0.10 0.79 0.26 -0.55 8.28 8.67 1zm5A1 THR 87 HA 0.00 0.30 1.18 -0.75 4.39 5.12 1zm5A1 THR 87 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 1zm5A1 THR 87 HG23 -0.08 -0.00 -0.30 -0.04 1.22 0.80 1zm5A1 PHE 88 H 0.21 0.58 0.35 -0.55 8.34 8.92 1zm5A1 PHE 88 HA -0.31 0.17 0.83 -0.75 4.62 4.55 1zm5A1 PHE 88 HB2 -0.22 -0.08 0.18 -0.04 3.15 2.99 1zm5A1 PHE 88 HB3 -0.94 0.02 -0.05 -0.04 3.06 2.04 1zm5A1 PHE 88 HD2 -0.46 0.06 -0.01 -0.04 7.28 6.83 1zm5A1 PHE 88 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 1zm5A1 PHE 88 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.10 1zm5A1 SER 89 H -0.13 0.31 0.14 -0.55 8.46 8.24 1zm5A1 SER 89 HA 0.05 0.23 1.08 -0.75 4.49 5.10 1zm5A1 SER 89 HB2 -0.07 0.00 0.04 -0.04 3.95 3.88 1zm5A1 SER 89 HB3 -0.08 0.04 -0.09 -0.04 3.93 3.76 1zm5A1 ALA 90 H 0.01 0.55 0.20 -0.55 8.40 8.62 1zm5A1 ALA 90 HA 0.22 0.09 0.42 -0.75 4.34 4.32 1zm5A1 ALA 90 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1zm5A1 PRO 91 HA -0.15 0.11 0.51 -0.51 4.44 4.40 1zm5A1 PRO 91 HB2 -0.29 -0.28 0.10 -0.04 2.28 1.78 1zm5A1 PRO 91 HB3 -0.34 0.23 0.30 -0.04 2.02 2.17 1zm5A1 PRO 91 HG2 -1.17 0.02 0.07 -0.04 2.03 0.92 1zm5A1 PRO 91 HG3 -0.49 0.08 0.15 -0.04 2.03 1.73 1zm5A1 PRO 91 HD2 -0.16 0.02 0.18 -0.04 3.68 3.68 1zm5A1 PRO 91 HD3 -0.07 0.21 0.20 -0.04 3.65 3.95 1zm5A1 LYS 92 H -0.11 0.18 0.18 -0.55 8.42 8.11 1zm5A1 LYS 92 HA -0.12 0.17 0.37 -0.75 4.32 3.98 1zm5A1 LYS 92 HB2 -0.07 0.07 0.13 -0.04 1.87 1.96 1zm5A1 LYS 92 HB3 -0.07 -0.11 0.16 -0.04 1.79 1.73 1zm5A1 LYS 92 HG2 -0.01 0.13 -0.02 -0.04 1.46 1.52 1zm5A1 LYS 92 HG3 -0.08 -0.06 -0.22 -0.04 1.46 1.05 1zm5A1 LYS 92 HD2 -0.06 0.09 0.02 -0.04 1.69 1.70 1zm5A1 LYS 92 HD3 -0.15 -0.10 0.08 -0.04 1.68 1.47 1zm5A1 LYS 92 HE2 -0.06 -0.10 0.04 -0.04 2.99 2.82 1zm5A1 LYS 92 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1zm5A1 SER 93 H -0.11 0.15 -0.01 -0.55 8.46 7.94 1zm5A1 SER 93 HA -0.11 0.10 0.34 -0.75 4.49 4.07 1zm5A1 SER 93 HB2 -0.14 0.05 0.04 -0.04 3.95 3.86 1zm5A1 SER 93 HB3 -0.10 0.16 0.11 -0.04 3.93 4.06 1zm5A1 VAL 94 H -0.14 0.12 -0.49 -0.55 8.24 7.17 1zm5A1 VAL 94 HA -0.15 0.02 0.34 -0.75 4.13 3.60 1zm5A1 VAL 94 HB -0.12 0.27 0.06 -0.04 2.12 2.29 1zm5A1 VAL 94 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.68 1zm5A1 VAL 94 HG23 -0.05 -0.02 -0.02 -0.04 0.95 0.81 1zm5A1 SER 95 H -0.15 0.54 -0.11 -0.55 8.46 8.19 1zm5A1 SER 95 HA -0.18 -0.03 0.38 -0.75 4.49 3.91 1zm5A1 SER 95 HB2 -0.20 0.26 0.10 -0.04 3.95 4.06 1zm5A1 SER 95 HB3 -0.24 -0.08 -0.23 -0.04 3.93 3.34 1zm5A1 LEU 96 H -0.22 0.57 -0.20 -0.55 8.37 7.97 1zm5A1 LEU 96 HA -0.44 -0.01 0.45 -0.75 4.35 3.60 1zm5A1 LEU 96 HB2 -0.14 0.08 0.17 -0.04 1.64 1.71 1zm5A1 LEU 96 HB3 0.12 -0.01 -0.04 -0.04 1.64 1.66 1zm5A1 LEU 96 HG -0.64 -0.01 0.00 -0.04 1.64 0.95 1zm5A1 LEU 96 HD13 -0.67 0.02 -0.03 -0.04 0.93 0.21 1zm5A1 LEU 96 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.63 1zm5A1 GLN 97 H -0.13 0.72 0.01 -0.55 8.47 8.53 1zm5A1 GLN 97 HA -0.19 0.00 0.30 -0.75 4.36 3.71 1zm5A1 GLN 97 HB2 -0.08 0.01 0.09 -0.04 2.15 2.13 1zm5A1 GLN 97 HB3 -0.18 0.05 0.08 -0.04 2.02 1.92 1zm5A1 GLN 97 HG2 -0.41 -0.04 -0.05 -0.04 2.40 1.87 1zm5A1 GLN 97 HG3 -0.03 -0.00 -0.11 -0.04 2.39 2.21 1zm5A1 GLN 97 HE21 0.32 0.22 0.02 -0.04 6.97 7.49 1zm5A1 GLN 97 HE22 0.19 -0.01 -0.02 -0.04 7.69 7.81 1zm5A1 ALA 98 H -0.17 0.44 -0.36 -0.55 8.40 7.77 1zm5A1 ALA 98 HA -0.07 0.06 0.68 -0.75 4.34 4.26 1zm5A1 ALA 98 HB3 -0.13 -0.02 0.03 -0.04 1.41 1.25 1zm5A1 LEU 99 H -0.18 0.70 0.09 -0.55 8.37 8.43 1zm5A1 LEU 99 HA 0.13 0.10 0.80 -0.75 4.35 4.62 1zm5A1 LEU 99 HB2 -0.33 0.09 0.12 -0.04 1.64 1.47 1zm5A1 LEU 99 HB3 0.09 -0.05 0.07 -0.04 1.64 1.72 1zm5A1 LEU 99 HG -0.11 0.03 0.06 -0.04 1.64 1.58 1zm5A1 LEU 99 HD13 -0.08 -0.03 0.04 -0.04 0.93 0.83 1zm5A1 LEU 99 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.91 1zm5A1 VAL 100 H -0.31 0.50 0.18 -0.55 8.24 8.07 1zm5A1 VAL 100 HA 0.09 0.11 0.70 -0.75 4.13 4.28 1zm5A1 VAL 100 HB -0.57 0.01 0.16 -0.04 2.12 1.67 1zm5A1 VAL 100 HG13 0.17 -0.00 -0.18 -0.04 0.97 0.92 1zm5A1 VAL 100 HG23 -0.51 -0.01 0.06 -0.04 0.95 0.44 1zm5A1 ALA 101 H -0.87 0.33 0.02 -0.55 8.40 7.34 1zm5A1 ALA 101 HA -0.35 0.03 0.38 -0.75 4.34 3.64 1zm5A1 ALA 101 HB3 -0.76 0.04 0.08 -0.04 1.41 0.72 1zm5A1 GLY 102 H -0.13 -0.10 -1.11 -0.55 8.43 6.54 1zm5A1 GLY 102 HA2 0.06 0.13 0.26 -0.51 4.01 3.95 1zm5A1 GLY 102 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 1zm5A1 ASP 103 H 0.04 0.41 0.14 -0.55 8.40 8.44 1zm5A1 ASP 103 HA 0.05 0.15 0.71 -0.75 4.63 4.79 1zm5A1 ASP 103 HB2 0.05 0.25 -0.14 -0.04 2.71 2.83 1zm5A1 ASP 103 HB3 0.00 -0.06 0.05 -0.04 2.70 2.65 1zm5A1 ALA 104 H 0.08 0.28 0.08 -0.55 8.40 8.29 1zm5A1 ALA 104 HA -0.14 0.06 0.39 -0.75 4.34 3.90 1zm5A1 ALA 104 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 1zm5A1 GLU 105 H 0.02 0.14 -0.29 -0.55 8.60 7.92 1zm5A1 GLU 105 HA -0.00 0.07 0.38 -0.75 4.29 3.99 1zm5A1 GLU 105 HB2 0.05 0.04 -0.00 -0.04 2.09 2.14 1zm5A1 GLU 105 HB3 0.03 0.07 0.02 -0.04 1.99 2.06 1zm5A1 GLU 105 HG2 0.03 -0.05 0.04 -0.04 2.34 2.31 1zm5A1 GLU 105 HG3 0.02 0.11 0.02 -0.04 2.34 2.44 1zm5A1 ILE 106 H -0.01 0.40 -0.27 -0.55 8.25 7.82 1zm5A1 ILE 106 HA -0.00 0.07 0.37 -0.75 4.18 3.86 1zm5A1 ILE 106 HB -0.09 0.06 0.08 -0.04 1.89 1.91 1zm5A1 ILE 106 HG12 0.01 -0.02 0.02 -0.04 1.49 1.47 1zm5A1 ILE 106 HG13 -0.09 0.01 -0.20 -0.04 1.21 0.89 1zm5A1 ILE 106 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.72 1zm5A1 ILE 106 HD13 -0.11 0.00 -0.07 -0.04 0.88 0.66 1zm5A1 ILE 107 H -0.13 0.26 -0.19 -0.55 8.25 7.64 1zm5A1 ILE 107 HA -0.10 -0.00 0.32 -0.75 4.18 3.64 1zm5A1 ILE 107 HB -0.27 0.25 0.15 -0.04 1.89 1.97 1zm5A1 ILE 107 HG12 -0.38 0.04 0.04 -0.04 1.49 1.15 1zm5A1 ILE 107 HG13 -1.28 -0.02 -0.01 -0.04 1.21 -0.14 1zm5A1 ILE 107 HG23 -0.23 -0.00 -0.13 -0.04 0.93 0.52 1zm5A1 ILE 107 HD13 -0.29 -0.01 -0.08 -0.04 0.88 0.46 1zm5A1 LYS 108 H -0.05 0.39 -0.26 -0.55 8.42 7.94 1zm5A1 LYS 108 HA -0.03 0.05 0.41 -0.75 4.32 4.00 1zm5A1 LYS 108 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 1zm5A1 LYS 108 HB3 -0.01 0.12 0.08 -0.04 1.79 1.94 1zm5A1 LYS 108 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 1zm5A1 LYS 108 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1zm5A1 LYS 108 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1zm5A1 LYS 108 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1zm5A1 LYS 108 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1zm5A1 LYS 108 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1zm5A1 ALA 109 H -0.01 0.52 -0.20 -0.55 8.40 8.16 1zm5A1 ALA 109 HA -0.01 0.01 0.38 -0.75 4.34 3.96 1zm5A1 ALA 109 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1zm5A1 HIS 110 H 0.08 0.64 -0.15 -0.55 8.41 8.44 1zm5A1 HIS 110 HA 0.00 -0.01 0.36 -0.75 4.63 4.23 1zm5A1 HIS 110 HB2 -0.00 -0.05 0.01 -0.04 3.26 3.18 1zm5A1 HIS 110 HB3 -0.05 0.15 0.10 -0.04 3.20 3.36 1zm5A1 HIS 110 HD2 -0.06 0.06 -0.21 -0.04 6.97 6.71 1zm5A1 HIS 110 HE1 0.05 0.08 -0.20 -0.04 7.75 7.63 1zm5A1 ASP 111 H 0.00 0.58 -0.18 -0.55 8.40 8.25 1zm5A1 ASP 111 HA -0.23 -0.01 0.34 -0.75 4.63 3.97 1zm5A1 ASP 111 HB2 -0.05 0.07 0.12 -0.04 2.71 2.80 1zm5A1 ASP 111 HB3 -0.08 -0.04 -0.00 -0.04 2.70 2.54 1zm5A1 ARG 112 H -0.07 0.60 -0.25 -0.55 8.46 8.19 1zm5A1 ARG 112 HA -0.07 0.00 0.48 -0.75 4.34 4.00 1zm5A1 ARG 112 HB2 -0.04 0.14 0.16 -0.04 1.90 2.13 1zm5A1 ARG 112 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.66 1zm5A1 ARG 112 HG2 -0.03 -0.06 0.00 -0.04 1.67 1.55 1zm5A1 ARG 112 HG3 -0.03 0.11 0.03 -0.04 1.67 1.73 1zm5A1 ARG 112 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 1zm5A1 ARG 112 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1zm5A1 ALA 113 H -0.10 0.67 -0.04 -0.55 8.40 8.39 1zm5A1 ALA 113 HA -0.09 -0.03 0.28 -0.75 4.34 3.75 1zm5A1 ALA 113 HB3 -0.25 0.05 0.03 -0.04 1.41 1.20 1zm5A1 VAL 114 H -0.25 0.58 -0.37 -0.55 8.24 7.65 1zm5A1 VAL 114 HA -0.61 0.00 0.36 -0.75 4.13 3.12 1zm5A1 VAL 114 HB -0.42 0.13 0.08 -0.04 2.12 1.87 1zm5A1 VAL 114 HG13 -0.72 -0.03 -0.20 -0.04 0.97 -0.02 1zm5A1 VAL 114 HG23 -0.77 0.04 -0.04 -0.04 0.95 0.14 1zm5A1 ALA 115 H -0.18 0.63 -0.06 -0.55 8.40 8.25 1zm5A1 ALA 115 HA -0.12 -0.03 0.40 -0.75 4.34 3.84 1zm5A1 ALA 115 HB3 -0.08 0.01 0.11 -0.04 1.41 1.41 1zm5A1 ARG 116 H -0.08 0.75 -0.15 -0.55 8.46 8.43 1zm5A1 ARG 116 HA -0.02 0.02 0.47 -0.75 4.34 4.05 1zm5A1 ARG 116 HB2 -0.04 0.12 0.07 -0.04 1.90 2.01 1zm5A1 ARG 116 HB3 -0.02 -0.05 -0.00 -0.04 1.80 1.69 1zm5A1 ARG 116 HG2 -0.02 -0.05 0.00 -0.04 1.67 1.56 1zm5A1 ARG 116 HG3 -0.04 0.05 0.01 -0.04 1.67 1.65 1zm5A1 ARG 116 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.07 1zm5A1 ARG 116 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1zm5A1 THR 117 H -0.05 0.49 -0.23 -0.55 8.28 7.94 1zm5A1 THR 117 HA 0.05 0.02 0.43 -0.75 4.39 4.14 1zm5A1 THR 117 HB -0.00 0.13 0.13 -0.04 4.32 4.54 1zm5A1 THR 117 HG23 0.31 -0.03 -0.05 -0.04 1.22 1.41 1zm5A1 LEU 118 H -0.04 0.56 -0.17 -0.55 8.37 8.17 1zm5A1 LEU 118 HA 0.10 -0.00 0.39 -0.75 4.35 4.08 1zm5A1 LEU 118 HB2 -0.03 0.13 0.08 -0.04 1.64 1.79 1zm5A1 LEU 118 HB3 0.03 -0.09 -0.04 -0.04 1.64 1.50 1zm5A1 LEU 118 HG -0.10 0.23 0.02 -0.04 1.64 1.75 1zm5A1 LEU 118 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1zm5A1 LEU 118 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.96 1zm5A1 GLU 119 H 0.01 0.44 -0.38 -0.55 8.60 8.12 1zm5A1 GLU 119 HA 0.02 -0.04 0.42 -0.75 4.29 3.95 1zm5A1 GLU 119 HB2 0.01 0.29 0.16 -0.04 2.09 2.51 1zm5A1 GLU 119 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 1zm5A1 GLU 119 HG2 0.01 -0.08 0.05 -0.04 2.34 2.29 1zm5A1 GLU 119 HG3 0.00 0.06 0.08 -0.04 2.34 2.43 1zm5A1 GLN 120 H 0.05 0.38 -0.36 -0.55 8.47 7.99 1zm5A1 GLN 120 HA 0.06 0.06 0.54 -0.75 4.36 4.26 1zm5A1 GLN 120 HB2 0.09 0.20 0.16 -0.04 2.15 2.56 1zm5A1 GLN 120 HB3 0.14 -0.05 -0.01 -0.04 2.02 2.06 1zm5A1 GLN 120 HG2 0.06 -0.05 -0.03 -0.04 2.40 2.33 1zm5A1 GLN 120 HG3 0.05 0.13 0.05 -0.04 2.39 2.58 1zm5A1 GLN 120 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.96 1zm5A1 GLN 120 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1zm5A1 ALA 121 H 0.08 0.40 -0.11 -0.55 8.40 8.22 1zm5A1 ALA 121 HA 0.08 0.05 0.40 -0.75 4.34 4.11 1zm5A1 ALA 121 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 1zm5A1 GLU 122 H 0.05 0.62 -0.25 -0.55 8.60 8.48 1zm5A1 GLU 122 HA 0.04 -0.03 0.27 -0.75 4.29 3.82 1zm5A1 GLU 122 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 1zm5A1 GLU 122 HB3 0.03 0.21 0.14 -0.04 1.99 2.33 1zm5A1 GLU 122 HG2 0.02 0.28 -0.15 -0.04 2.34 2.44 1zm5A1 GLU 122 HG3 0.03 -0.17 -0.26 -0.04 2.34 1.90 1zm5A1 ALA 123 H 0.04 0.37 -0.35 -0.55 8.40 7.91 1zm5A1 ALA 123 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1zm5A1 ALA 123 HB3 0.02 0.04 0.10 -0.04 1.41 1.54 1zm5A1 ARG 124 H 0.03 0.39 -0.94 -0.55 8.46 7.39 1zm5A1 ARG 124 HA 0.01 0.14 0.80 -0.75 4.34 4.54 1zm5A1 ARG 124 HB2 0.03 0.17 -0.01 -0.04 1.90 2.06 1zm5A1 ARG 124 HB3 0.01 -0.22 -0.00 -0.04 1.80 1.54 1zm5A1 ARG 124 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 1zm5A1 ARG 124 HG3 0.03 0.13 -0.19 -0.04 1.67 1.60 1zm5A1 ARG 124 HD2 0.06 0.01 -0.11 -0.04 3.22 3.14 1zm5A1 ARG 124 HD3 0.02 -0.01 -0.24 -0.04 3.22 2.95 1zm5A1 ALA 125 H 0.02 0.59 -0.16 -0.55 8.40 8.30 1zm5A1 ALA 125 HA 0.02 0.01 0.52 -0.75 4.34 4.13 1zm5A1 ALA 125 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1zm5A1 GLN 126 H 0.01 0.25 0.35 -0.55 8.47 8.54 1zm5A1 GLN 126 HA -0.01 0.16 1.22 -0.75 4.36 4.97 1zm5A1 GLN 126 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 1zm5A1 GLN 126 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 1zm5A1 GLN 126 HG2 -0.01 0.01 -0.29 -0.04 2.40 2.08 1zm5A1 GLN 126 HG3 0.00 0.27 -0.31 -0.04 2.39 2.31 1zm5A1 GLN 126 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.81 1zm5A1 GLN 126 HE22 -0.01 0.01 -0.14 -0.04 7.69 7.51 1zm5A1 ALA 127 H -0.01 0.61 0.43 -0.55 8.40 8.89 1zm5A1 ALA 127 HA 0.01 0.18 0.87 -0.75 4.34 4.65 1zm5A1 ALA 127 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1zm5A1 ARG 128 H 0.01 0.21 0.19 -0.55 8.46 8.32 1zm5A1 ARG 128 HA -0.00 0.28 1.09 -0.75 4.34 4.96 1zm5A1 ARG 128 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 1zm5A1 ARG 128 HB3 0.00 -0.03 0.05 -0.04 1.80 1.79 1zm5A1 ARG 128 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 1zm5A1 ARG 128 HG3 0.00 -0.07 -0.16 -0.04 1.67 1.41 1zm5A1 ARG 128 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1zm5A1 ARG 128 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.10 1zm5A1 GLN 129 H -0.00 0.40 0.28 -0.55 8.47 8.61 1zm5A1 GLN 129 HA 0.00 0.06 0.55 -0.75 4.36 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8.35 1zm5A1 GLY 141 HA2 -0.00 0.18 0.32 -0.51 4.01 4.00 1zm5A1 GLY 141 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 1zm5A1 ASN 142 H -0.02 0.13 -0.32 -0.55 8.53 7.77 1zm5A1 ASN 142 HA 0.01 0.07 1.06 -0.75 4.76 5.16 1zm5A1 ASN 142 HB2 -0.01 -0.17 -0.01 -0.04 2.88 2.65 1zm5A1 ASN 142 HB3 -0.05 0.15 -0.16 -0.04 2.79 2.70 1zm5A1 ASN 142 HD21 -0.21 0.58 0.12 -0.04 7.03 7.47 1zm5A1 ASN 142 HD22 -0.11 0.19 -0.10 -0.04 7.74 7.68 1zm5A1 LEU 143 H 0.06 -0.01 0.29 -0.55 8.37 8.17 1zm5A1 LEU 143 HA 0.12 0.30 0.84 -0.75 4.35 4.85 1zm5A1 LEU 143 HB2 0.08 -0.08 -0.00 -0.04 1.64 1.60 1zm5A1 LEU 143 HB3 0.10 0.07 -0.05 -0.04 1.64 1.72 1zm5A1 LEU 143 HG 0.05 -0.03 -0.34 -0.04 1.64 1.28 1zm5A1 LEU 143 HD13 0.07 0.02 -0.20 -0.04 0.93 0.77 1zm5A1 LEU 143 HD23 0.07 0.06 0.08 -0.04 0.89 1.06 1zm5A1 VAL 144 H 0.16 0.35 0.16 -0.55 8.24 8.36 1zm5A1 VAL 144 HA 0.14 0.06 0.89 -0.75 4.13 4.47 1zm5A1 VAL 144 HB 0.14 0.02 0.13 -0.04 2.12 2.38 1zm5A1 VAL 144 HG13 0.06 0.01 -0.13 -0.04 0.97 0.86 1zm5A1 VAL 144 HG23 0.13 0.00 -0.35 -0.04 0.95 0.70 1zm5A1 ILE 145 H 0.24 0.54 0.31 -0.55 8.25 8.79 1zm5A1 ILE 145 HA 0.21 0.35 1.27 -0.75 4.18 5.26 1zm5A1 ILE 145 HB 0.09 -0.05 -0.02 -0.04 1.89 1.87 1zm5A1 ILE 145 HG12 0.11 0.04 -0.29 -0.04 1.49 1.30 1zm5A1 ILE 145 HG13 0.12 -0.10 -0.50 -0.04 1.21 0.69 1zm5A1 ILE 145 HG23 0.04 0.01 -0.43 -0.04 0.93 0.51 1zm5A1 ILE 145 HD13 0.07 -0.01 -0.20 -0.04 0.88 0.69 1zm5A1 GLY 146 H 0.15 0.64 0.26 -0.55 8.43 8.93 1zm5A1 GLY 146 HA2 -0.57 0.13 0.89 -0.51 4.01 3.96 1zm5A1 GLY 146 HA3 -0.52 -0.00 0.32 -0.51 4.01 3.30 1zm5A1 LYS 147 H -0.65 0.55 0.24 -0.55 8.42 8.01 1zm5A1 LYS 147 HA -0.35 0.29 1.10 -0.75 4.32 4.61 1zm5A1 LYS 147 HB2 -0.31 0.11 0.16 -0.04 1.87 1.79 1zm5A1 LYS 147 HB3 -0.24 -0.02 -0.07 -0.04 1.79 1.42 1zm5A1 LYS 147 HG2 -0.13 -0.04 -0.15 -0.04 1.46 1.10 1zm5A1 LYS 147 HG3 -0.15 -0.02 -0.27 -0.04 1.46 0.98 1zm5A1 LYS 147 HD2 -0.17 -0.01 -0.14 -0.04 1.69 1.33 1zm5A1 LYS 147 HD3 -0.11 -0.06 -0.16 -0.04 1.68 1.31 1zm5A1 LYS 147 HE2 -0.08 0.03 -0.30 -0.04 2.99 2.60 1zm5A1 LYS 147 HE3 -0.16 0.04 -0.11 -0.04 2.99 2.72 1zm5A1 PHE 148 H -0.16 0.54 0.31 -0.55 8.34 8.48 1zm5A1 PHE 148 HA -0.25 0.21 0.93 -0.75 4.62 4.76 1zm5A1 PHE 148 HB2 -0.28 -0.11 0.16 -0.04 3.15 2.88 1zm5A1 PHE 148 HB3 -0.26 0.20 0.04 -0.04 3.06 3.00 1zm5A1 PHE 148 HD2 -0.52 0.09 -0.07 -0.04 7.28 6.74 1zm5A1 PHE 148 HE2 -1.13 -0.01 -0.13 -0.04 7.38 6.07 1zm5A1 PHE 148 HZ -2.18 -0.02 -0.14 -0.04 7.32 4.93 1zm5A1 ARG 149 H -0.08 0.48 0.23 -0.55 8.46 8.54 1zm5A1 ARG 149 HA -0.18 0.20 1.02 -0.75 4.34 4.62 1zm5A1 ARG 149 HB2 -0.05 0.06 0.05 -0.04 1.90 1.92 1zm5A1 ARG 149 HB3 0.01 -0.07 0.13 -0.04 1.80 1.83 1zm5A1 ARG 149 HG2 -0.03 -0.03 -0.16 -0.04 1.67 1.41 1zm5A1 ARG 149 HG3 -0.00 0.01 -0.06 -0.04 1.67 1.58 1zm5A1 ARG 149 HD2 -0.04 -0.08 -0.09 -0.04 3.22 2.97 1zm5A1 ARG 149 HD3 0.03 0.04 -0.09 -0.04 3.22 3.16 1zm5A1 HIS 150 H -0.31 0.94 0.47 -0.55 8.41 8.96 1zm5A1 HIS 150 HA -0.05 -0.03 0.76 -0.75 4.63 4.55 1zm5A1 HIS 150 HB2 -0.81 0.10 -0.04 -0.04 3.26 2.48 1zm5A1 HIS 150 HB3 -0.10 -0.02 -0.14 -0.04 3.20 2.91 1zm5A1 HIS 150 HD2 -0.02 0.14 -0.05 -0.04 6.97 6.99 1zm5A1 HIS 150 HE1 0.14 -0.03 -0.13 -0.04 7.75 7.69 1zm5A1 GLU 151 H 0.12 0.31 -0.12 -0.55 8.60 8.36 1zm5A1 GLU 151 HA 0.07 0.23 0.87 -0.75 4.29 4.70 1zm5A1 GLU 151 HB2 0.22 0.04 0.03 -0.04 2.09 2.33 1zm5A1 GLU 151 HB3 0.18 -0.01 0.08 -0.04 1.99 2.20 1zm5A1 GLU 151 HG2 0.11 0.15 -0.26 -0.04 2.34 2.30 1zm5A1 GLU 151 HG3 0.14 -0.10 -0.36 -0.04 2.34 1.98 1zm5A1 THR 152 H 0.19 0.21 0.13 -0.55 8.28 8.26 1zm5A1 THR 152 HA 0.18 0.28 1.14 -0.75 4.39 5.24 1zm5A1 THR 152 HB 0.26 -0.05 0.02 -0.04 4.32 4.51 1zm5A1 THR 152 HG23 0.39 -0.03 -0.23 -0.04 1.22 1.30 1zm5A1 SER 153 H 0.13 0.38 0.11 -0.55 8.46 8.53 1zm5A1 SER 153 HA 0.03 0.22 0.59 -0.75 4.49 4.58 1zm5A1 SER 153 HB2 -0.00 -0.04 0.13 -0.04 3.95 3.99 1zm5A1 SER 153 HB3 0.00 0.16 -0.04 -0.04 3.93 4.01 1zm5A1 ARG 154 H 0.01 0.17 0.13 -0.55 8.46 8.21 1zm5A1 ARG 154 HA 0.02 0.19 0.42 -0.75 4.34 4.23 1zm5A1 ARG 154 HB2 -0.01 -0.06 0.10 -0.04 1.90 1.90 1zm5A1 ARG 154 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 1zm5A1 ARG 154 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.62 1zm5A1 ARG 154 HG3 -0.02 0.06 0.02 -0.04 1.67 1.69 1zm5A1 ARG 154 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1zm5A1 ARG 154 HD3 0.01 0.03 0.00 -0.04 3.22 3.21 1zm5A1 GLU 155 H 0.04 -0.08 -0.35 -0.55 8.60 7.66 1zm5A1 GLU 155 HA 0.04 0.29 0.69 -0.75 4.29 4.56 1zm5A1 GLU 155 HB2 0.05 -0.18 0.02 -0.04 2.09 1.93 1zm5A1 GLU 155 HB3 0.06 0.07 0.10 -0.04 1.99 2.18 1zm5A1 GLU 155 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.10 1zm5A1 GLU 155 HG3 0.02 -0.07 -0.17 -0.04 2.34 2.08 1zm5A1 ARG 156 H 0.10 0.44 -0.51 -0.55 8.46 7.94 1zm5A1 ARG 156 HA 0.21 0.10 0.24 -0.75 4.34 4.14 1zm5A1 ARG 156 HB2 0.14 0.22 -0.02 -0.04 1.90 2.19 1zm5A1 ARG 156 HB3 0.15 -0.08 0.15 -0.04 1.80 1.97 1zm5A1 ARG 156 HG2 0.05 0.04 -0.32 -0.04 1.67 1.41 1zm5A1 ARG 156 HG3 0.03 -0.05 -0.11 -0.04 1.67 1.50 1zm5A1 ARG 156 HD2 0.06 -0.10 -0.05 -0.04 3.22 3.08 1zm5A1 ARG 156 HD3 0.10 0.08 -0.02 -0.04 3.22 3.34 1zm5A1 ASP 157 H 0.16 -0.18 -0.35 -0.55 8.40 7.49 1zm5A1 ASP 157 HA 0.32 0.20 0.59 -0.75 4.63 4.98 1zm5A1 ASP 157 HB2 0.07 -0.25 -0.01 -0.04 2.71 2.48 1zm5A1 ASP 157 HB3 0.04 0.33 0.10 -0.04 2.70 3.14 1zm5A1 PRO 158 HA -0.63 0.19 0.53 -0.51 4.44 4.03 1zm5A1 PRO 158 HB2 -0.63 -0.05 -0.03 -0.04 2.28 1.53 1zm5A1 PRO 158 HB3 -0.92 0.02 -0.01 -0.04 2.02 1.08 1zm5A1 PRO 158 HG2 -1.35 0.01 0.07 -0.04 2.03 0.71 1zm5A1 PRO 158 HG3 -3.19 0.07 0.04 -0.04 2.03 -1.09 1zm5A1 PRO 158 HD2 -0.35 0.13 0.25 -0.04 3.68 3.67 1zm5A1 PRO 158 HD3 -0.58 0.16 0.25 -0.04 3.65 3.44 1zm5A1 GLN 159 H -0.06 0.84 0.03 -0.55 8.47 8.74 1zm5A1 GLN 159 HA -0.08 0.09 0.55 -0.75 4.36 4.16 1zm5A1 GLN 159 HB2 -0.03 -0.01 -0.46 -0.04 2.15 1.61 1zm5A1 GLN 159 HB3 0.08 -0.06 -0.52 -0.04 2.02 1.48 1zm5A1 GLN 159 HG2 -0.14 -0.10 -0.21 -0.04 2.40 1.91 1zm5A1 GLN 159 HG3 -0.14 0.03 -0.36 -0.04 2.39 1.88 1zm5A1 GLN 159 HE21 -0.10 0.05 -0.14 -0.04 6.97 6.73 1zm5A1 GLN 159 HE22 -0.22 -0.02 -0.20 -0.04 7.69 7.22 1zm5A1 LEU 160 H -0.10 0.08 -0.00 -0.55 8.37 7.80 1zm5A1 LEU 160 HA -0.07 0.20 0.62 -0.75 4.35 4.35 1zm5A1 LEU 160 HB2 -0.17 -0.03 0.10 -0.04 1.64 1.50 1zm5A1 LEU 160 HB3 -0.20 -0.07 0.12 -0.04 1.64 1.45 1zm5A1 LEU 160 HG -0.88 0.01 -0.24 -0.04 1.64 0.48 1zm5A1 LEU 160 HD13 -0.22 0.04 -0.00 -0.04 0.93 0.71 1zm5A1 LEU 160 HD23 -0.22 -0.02 -0.12 -0.04 0.89 0.49 1zm5A1 HIS 161 H -0.15 0.62 0.40 -0.55 8.41 8.74 1zm5A1 HIS 161 HA -0.08 0.17 0.71 -0.75 4.63 4.68 1zm5A1 HIS 161 HB2 -0.12 0.08 -0.06 -0.04 3.26 3.13 1zm5A1 HIS 161 HB3 -0.08 -0.03 -0.26 -0.04 3.20 2.79 1zm5A1 HIS 161 HD2 -0.51 -0.01 -0.30 -0.04 6.97 6.11 1zm5A1 HIS 161 HE1 0.11 0.20 -0.12 -0.04 7.75 7.89 1zm5A1 THR 162 H 0.13 0.56 0.35 -0.55 8.28 8.77 1zm5A1 THR 162 HA -0.20 0.33 1.19 -0.75 4.39 4.96 1zm5A1 THR 162 HB 0.00 -0.06 0.04 -0.04 4.32 4.27 1zm5A1 THR 162 HG23 -0.11 0.00 -0.36 -0.04 1.22 0.71 1zm5A1 HIS 163 H -0.09 0.76 0.34 -0.55 8.41 8.88 1zm5A1 HIS 163 HA 0.06 0.11 0.75 -0.75 4.63 4.79 1zm5A1 HIS 163 HB2 -0.09 0.00 0.23 -0.04 3.26 3.36 1zm5A1 HIS 163 HB3 -0.26 -0.02 -0.04 -0.04 3.20 2.84 1zm5A1 HIS 163 HD2 -0.18 0.04 -0.10 -0.04 6.97 6.68 1zm5A1 HIS 163 HE1 0.23 0.00 -0.14 -0.04 7.75 7.79 1zm5A1 ALA 164 H 0.14 0.79 0.21 -0.55 8.40 9.00 1zm5A1 ALA 164 HA -0.01 0.16 0.82 -0.75 4.34 4.55 1zm5A1 ALA 164 HB3 0.19 -0.01 0.10 -0.04 1.41 1.65 1zm5A1 VAL 165 H 0.01 0.77 0.19 -0.55 8.24 8.66 1zm5A1 VAL 165 HA 0.07 0.12 0.78 -0.75 4.13 4.34 1zm5A1 VAL 165 HB 0.31 -0.01 0.20 -0.04 2.12 2.59 1zm5A1 VAL 165 HG13 0.25 -0.01 -0.26 -0.04 0.97 0.90 1zm5A1 VAL 165 HG23 -0.36 0.00 -0.13 -0.04 0.95 0.43 1zm5A1 ILE 166 H 0.10 0.80 0.41 -0.55 8.25 9.02 1zm5A1 ILE 166 HA 0.14 0.09 0.72 -0.75 4.18 4.38 1zm5A1 ILE 166 HB 0.09 -0.07 0.23 -0.04 1.89 2.10 1zm5A1 ILE 166 HG12 0.10 -0.04 -0.10 -0.04 1.49 1.41 1zm5A1 ILE 166 HG13 0.10 0.13 0.00 -0.04 1.21 1.41 1zm5A1 ILE 166 HG23 0.09 0.02 -0.07 -0.04 0.93 0.93 1zm5A1 ILE 166 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 1zm5A1 LEU 167 H 0.17 0.56 0.39 -0.55 8.37 8.94 1zm5A1 LEU 167 HA 0.09 0.16 0.65 -0.75 4.35 4.50 1zm5A1 LEU 167 HB2 0.14 -0.04 0.15 -0.04 1.64 1.85 1zm5A1 LEU 167 HB3 0.07 0.10 0.00 -0.04 1.64 1.77 1zm5A1 LEU 167 HG 0.27 -0.01 -0.05 -0.04 1.64 1.81 1zm5A1 LEU 167 HD13 0.41 -0.02 -0.11 -0.04 0.93 1.17 1zm5A1 LEU 167 HD23 -0.06 0.04 -0.16 -0.04 0.89 0.66 1zm5A1 ASN 168 H 0.05 0.43 -0.08 -0.55 8.53 8.38 1zm5A1 ASN 168 HA 0.07 0.03 0.32 -0.75 4.76 4.43 1zm5A1 ASN 168 HB2 0.04 -0.11 -0.34 -0.04 2.88 2.43 1zm5A1 ASN 168 HB3 0.04 0.18 0.05 -0.04 2.79 3.01 1zm5A1 ASN 168 HD21 0.03 -0.10 0.11 -0.04 7.03 7.04 1zm5A1 ASN 168 HD22 0.03 0.59 0.12 -0.04 7.74 8.44 1zm5A1 THR 170 HA 0.14 -0.14 0.18 -0.75 4.39 3.82 1zm5A1 THR 170 HB 0.07 -0.05 0.06 -0.04 4.32 4.35 1zm5A1 THR 170 HG23 0.01 0.04 -0.28 -0.04 1.22 0.95 1zm5A1 LYS 171 H -0.49 0.05 0.01 -0.55 8.42 7.43 1zm5A1 LYS 171 HA -0.79 0.25 0.73 -0.75 4.32 3.75 1zm5A1 LYS 171 HB2 -2.47 0.00 -0.11 -0.04 1.87 -0.75 1zm5A1 LYS 171 HB3 -0.84 -0.09 0.04 -0.04 1.79 0.85 1zm5A1 LYS 171 HG2 -0.41 0.15 -0.44 -0.04 1.46 0.72 1zm5A1 LYS 171 HG3 -0.65 -0.05 -0.31 -0.04 1.46 0.41 1zm5A1 LYS 171 HD2 -0.34 -0.07 -0.09 -0.04 1.69 1.15 1zm5A1 LYS 171 HD3 -0.23 0.01 -0.09 -0.04 1.68 1.33 1zm5A1 LYS 171 HE2 -0.32 0.09 -0.11 -0.04 2.99 2.61 1zm5A1 LYS 171 HE3 -0.40 -0.03 -0.10 -0.04 2.99 2.41 1zm5A1 ARG 172 H -0.26 0.73 0.22 -0.55 8.46 8.59 1zm5A1 ARG 172 HA -0.13 0.14 0.52 -0.75 4.34 4.12 1zm5A1 ARG 172 HB2 -0.09 -0.10 0.08 -0.04 1.90 1.75 1zm5A1 ARG 172 HB3 -0.07 -0.14 0.11 -0.04 1.80 1.66 1zm5A1 ARG 172 HG2 -0.06 -0.01 -0.09 -0.04 1.67 1.46 1zm5A1 ARG 172 HG3 -0.08 0.21 0.01 -0.04 1.67 1.78 1zm5A1 ARG 172 HD2 -0.03 -0.08 -0.10 -0.04 3.22 2.97 1zm5A1 ARG 172 HD3 -0.02 0.18 -0.04 -0.04 3.22 3.30 1zm5A1 SER 173 H -0.07 0.15 0.12 -0.55 8.46 8.11 1zm5A1 SER 173 HA -0.08 0.16 0.39 -0.75 4.49 4.21 1zm5A1 SER 173 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.89 1zm5A1 SER 173 HB3 -0.04 0.04 0.00 -0.04 3.93 3.89 1zm5A1 ASP 174 H -0.06 0.04 -0.18 -0.55 8.40 7.66 1zm5A1 ASP 174 HA -0.03 0.12 0.39 -0.75 4.63 4.35 1zm5A1 ASP 174 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 1zm5A1 ASP 174 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.68 1zm5A1 GLY 175 H -0.11 0.40 -0.91 -0.55 8.43 7.27 1zm5A1 GLY 175 HA2 -0.15 0.09 0.19 -0.51 4.01 3.62 1zm5A1 GLY 175 HA3 -0.04 0.10 0.51 -0.51 4.01 4.07 1zm5A1 GLN 176 H -0.10 -0.06 -0.25 -0.55 8.47 7.52 1zm5A1 GLN 176 HA 0.05 0.19 0.78 -0.75 4.36 4.63 1zm5A1 GLN 176 HB2 -0.02 -0.11 0.00 -0.04 2.15 1.98 1zm5A1 GLN 176 HB3 0.04 0.11 -0.07 -0.04 2.02 2.06 1zm5A1 GLN 176 HG2 0.01 0.02 -0.24 -0.04 2.40 2.15 1zm5A1 GLN 176 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.28 1zm5A1 GLN 176 HE21 0.08 -0.01 -0.04 -0.04 6.97 6.95 1zm5A1 GLN 176 HE22 0.04 0.06 -0.21 -0.04 7.69 7.55 1zm5A1 TRP 177 H 0.28 0.14 0.15 -0.55 7.97 8.00 1zm5A1 TRP 177 HA -0.02 0.28 0.70 -0.75 4.62 4.84 1zm5A1 TRP 177 HB2 -0.05 -0.07 0.10 -0.04 3.23 3.18 1zm5A1 TRP 177 HB3 -0.04 0.11 -0.09 -0.04 3.23 3.17 1zm5A1 TRP 177 HD1 -0.14 -0.01 0.00 -0.04 7.22 7.03 1zm5A1 TRP 177 HE1 -0.14 0.04 -0.08 -0.04 10.20 9.97 1zm5A1 TRP 177 HE3 -0.04 0.26 -0.25 -0.04 7.59 7.51 1zm5A1 TRP 177 HZ2 -0.08 0.05 -0.17 -0.04 7.44 7.21 1zm5A1 TRP 177 HZ3 -0.03 -0.07 -0.18 -0.04 7.13 6.81 1zm5A1 TRP 177 HH2 -0.06 0.05 -0.09 -0.04 7.19 7.05 1zm5A1 ARG 178 H 0.12 0.88 0.40 -0.55 8.46 9.31 1zm5A1 ARG 178 HA 0.10 0.10 0.88 -0.75 4.34 4.66 1zm5A1 ARG 178 HB2 0.02 0.00 0.01 -0.04 1.90 1.89 1zm5A1 ARG 178 HB3 0.04 0.07 0.07 -0.04 1.80 1.94 1zm5A1 ARG 178 HG2 0.02 0.04 0.04 -0.04 1.67 1.73 1zm5A1 ARG 178 HG3 0.04 -0.09 0.11 -0.04 1.67 1.69 1zm5A1 ARG 178 HD2 0.08 0.43 -0.13 -0.04 3.22 3.56 1zm5A1 ARG 178 HD3 0.03 -0.08 -0.44 -0.04 3.22 2.69 1zm5A1 ALA 179 H 0.06 -0.00 0.16 -0.55 8.40 8.06 1zm5A1 ALA 179 HA 0.07 0.27 0.40 -0.75 4.34 4.33 1zm5A1 ALA 179 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 1zm5A1 LEU 180 H 0.06 0.04 0.13 -0.55 8.37 8.05 1zm5A1 LEU 180 HA 0.04 0.30 0.71 -0.75 4.35 4.65 1zm5A1 LEU 180 HB2 0.07 0.12 0.13 -0.04 1.64 1.92 1zm5A1 LEU 180 HB3 0.05 -0.10 0.11 -0.04 1.64 1.66 1zm5A1 LEU 180 HG 0.03 -0.05 -0.47 -0.04 1.64 1.10 1zm5A1 LEU 180 HD13 0.04 0.05 0.11 -0.04 0.93 1.09 1zm5A1 LEU 180 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 1zm5A1 LYS 181 H 0.02 1.04 0.34 -0.55 8.42 9.26 1zm5A1 LYS 181 HA 0.02 0.08 0.72 -0.75 4.32 4.38 1zm5A1 LYS 181 HB2 0.01 0.01 -0.09 -0.04 1.87 1.76 1zm5A1 LYS 181 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.71 1zm5A1 LYS 181 HG2 0.00 -0.20 -0.12 -0.04 1.46 1.11 1zm5A1 LYS 181 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 1zm5A1 LYS 181 HD2 0.00 0.03 -0.10 -0.04 1.69 1.58 1zm5A1 LYS 181 HD3 0.00 0.00 -0.09 -0.04 1.68 1.55 1zm5A1 LYS 181 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 1zm5A1 LYS 181 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.84 1zm5A1 ASN 182 H 0.01 0.26 0.00 -0.55 8.53 8.26 1zm5A1 ASN 182 HA 0.01 0.20 0.65 -0.75 4.76 4.86 1zm5A1 ASN 182 HB2 -0.00 -0.04 0.10 -0.04 2.88 2.89 1zm5A1 ASN 182 HB3 0.02 0.09 -0.04 -0.04 2.79 2.82 1zm5A1 ASN 182 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 1zm5A1 ASN 182 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1zm5A1 ASP 183 H -0.00 0.11 -0.29 -0.55 8.40 7.67 1zm5A1 ASP 183 HA -0.02 0.06 0.32 -0.75 4.63 4.23 1zm5A1 ASP 183 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 1zm5A1 ASP 183 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.66 1zm5A1 GLU 184 H -0.01 0.16 -0.15 -0.55 8.60 8.06 1zm5A1 GLU 184 HA -0.01 0.04 0.31 -0.75 4.29 3.87 1zm5A1 GLU 184 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 1zm5A1 GLU 184 HB3 0.00 0.14 0.01 -0.04 1.99 2.09 1zm5A1 GLU 184 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 1zm5A1 GLU 184 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1zm5A1 ILE 185 H -0.00 0.13 -0.22 -0.55 8.25 7.61 1zm5A1 ILE 185 HA 0.01 0.09 0.40 -0.75 4.18 3.92 1zm5A1 ILE 185 HB -0.00 -0.00 0.06 -0.04 1.89 1.91 1zm5A1 ILE 185 HG12 0.03 0.06 -0.04 -0.04 1.49 1.50 1zm5A1 ILE 185 HG13 0.02 0.03 -0.10 -0.04 1.21 1.12 1zm5A1 ILE 185 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1zm5A1 ILE 185 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 1zm5A1 VAL 186 H -0.06 0.71 -0.03 -0.55 8.24 8.31 1zm5A1 VAL 186 HA -0.34 0.01 0.35 -0.75 4.13 3.40 1zm5A1 VAL 186 HB -0.09 0.06 0.08 -0.04 2.12 2.12 1zm5A1 VAL 186 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.50 1zm5A1 VAL 186 HG23 -0.11 0.00 -0.00 -0.04 0.95 0.80 1zm5A1 LYS 187 H -0.05 0.77 -0.05 -0.55 8.42 8.53 1zm5A1 LYS 187 HA -0.03 0.04 0.52 -0.75 4.32 4.10 1zm5A1 LYS 187 HB2 -0.02 0.09 0.04 -0.04 1.87 1.94 1zm5A1 LYS 187 HB3 -0.01 -0.06 0.12 -0.04 1.79 1.80 1zm5A1 LYS 187 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1zm5A1 LYS 187 HG3 -0.03 0.06 0.07 -0.04 1.46 1.52 1zm5A1 LYS 187 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 1zm5A1 LYS 187 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1zm5A1 LYS 187 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1zm5A1 LYS 187 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1zm5A1 ALA 188 H -0.02 0.40 -0.66 -0.55 8.40 7.58 1zm5A1 ALA 188 HA 0.06 0.08 0.80 -0.75 4.34 4.52 1zm5A1 ALA 188 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1zm5A1 THR 189 H -0.01 0.39 -0.32 -0.55 8.28 7.80 1zm5A1 THR 189 HA 0.02 0.05 0.33 -0.75 4.39 4.03 1zm5A1 THR 189 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 1zm5A1 THR 189 HG23 0.13 -0.02 -0.22 -0.04 1.22 1.07 1zm5A1 ARG 190 H 0.07 0.18 -0.12 -0.55 8.46 8.03 1zm5A1 ARG 190 HA 0.05 0.13 0.39 -0.75 4.34 4.15 1zm5A1 ARG 190 HB2 0.06 0.03 0.11 -0.04 1.90 2.05 1zm5A1 ARG 190 HB3 0.08 -0.01 0.06 -0.04 1.80 1.88 1zm5A1 ARG 190 HG2 0.06 0.01 -0.05 -0.04 1.67 1.65 1zm5A1 ARG 190 HG3 0.06 -0.01 0.00 -0.04 1.67 1.67 1zm5A1 ARG 190 HD2 0.04 0.03 0.03 -0.04 3.22 3.27 1zm5A1 ARG 190 HD3 0.04 -0.00 0.02 -0.04 3.22 3.24 1zm5A1 TYR 191 H 0.18 0.13 -0.25 -0.55 8.29 7.80 1zm5A1 TYR 191 HA 0.04 0.03 0.43 -0.75 4.56 4.30 1zm5A1 TYR 191 HB2 0.02 -0.01 0.10 -0.04 3.06 3.12 1zm5A1 TYR 191 HB3 0.02 0.15 0.13 -0.04 2.98 3.24 1zm5A1 TYR 191 HD2 0.03 0.03 -0.06 -0.04 7.15 7.11 1zm5A1 TYR 191 HE2 0.02 0.01 -0.05 -0.04 6.85 6.80 1zm5A1 LEU 192 H 0.12 0.75 -0.09 -0.55 8.37 8.60 1zm5A1 LEU 192 HA -0.08 -0.02 0.43 -0.75 4.35 3.93 1zm5A1 LEU 192 HB2 0.04 0.12 0.04 -0.04 1.64 1.80 1zm5A1 LEU 192 HB3 0.11 -0.08 -0.00 -0.04 1.64 1.62 1zm5A1 LEU 192 HG 0.16 0.27 -0.00 -0.04 1.64 2.03 1zm5A1 LEU 192 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.84 1zm5A1 LEU 192 HD23 0.16 -0.01 -0.11 -0.04 0.89 0.89 1zm5A1 GLY 193 H 0.02 0.51 -0.30 -0.55 8.43 8.11 1zm5A1 GLY 193 HA2 0.08 0.01 0.49 -0.51 4.01 4.09 1zm5A1 GLY 193 HA3 0.03 0.15 0.34 -0.51 4.01 4.02 1zm5A1 ALA 194 H -0.03 0.45 -0.17 -0.55 8.40 8.11 1zm5A1 ALA 194 HA 0.06 0.02 0.49 -0.75 4.34 4.15 1zm5A1 ALA 194 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1zm5A1 VAL 195 H -0.17 0.44 -0.16 -0.55 8.24 7.80 1zm5A1 VAL 195 HA -0.09 0.01 0.43 -0.75 4.13 3.73 1zm5A1 VAL 195 HB -0.05 0.14 0.15 -0.04 2.12 2.32 1zm5A1 VAL 195 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 1zm5A1 VAL 195 HG23 -0.46 0.06 0.02 -0.04 0.95 0.54 1zm5A1 TYR 196 H 0.19 0.50 -0.28 -0.55 8.29 8.16 1zm5A1 TYR 196 HA 0.04 0.06 0.36 -0.75 4.56 4.27 1zm5A1 TYR 196 HB2 0.33 0.02 0.07 -0.04 3.06 3.44 1zm5A1 TYR 196 HB3 0.16 0.20 0.18 -0.04 2.98 3.48 1zm5A1 TYR 196 HD2 -0.01 0.07 -0.21 -0.04 7.15 6.96 1zm5A1 TYR 196 HE2 -0.09 0.05 -0.15 -0.04 6.85 6.62 1zm5A1 ASN 197 H 0.19 0.63 -0.10 -0.55 8.53 8.71 1zm5A1 ASN 197 HA 0.05 -0.04 0.40 -0.75 4.76 4.42 1zm5A1 ASN 197 HB2 0.16 0.25 0.23 -0.04 2.88 3.48 1zm5A1 ASN 197 HB3 0.16 0.06 0.11 -0.04 2.79 3.07 1zm5A1 ASN 197 HD21 0.15 -0.18 0.07 -0.04 7.03 7.03 1zm5A1 ASN 197 HD22 0.16 0.07 -0.01 -0.04 7.74 7.92 1zm5A1 ALA 198 H 0.04 0.75 -0.12 -0.55 8.40 8.53 1zm5A1 ALA 198 HA 0.06 -0.02 0.39 -0.75 4.34 4.01 1zm5A1 ALA 198 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1zm5A1 GLU 199 H -0.04 0.71 -0.10 -0.55 8.60 8.63 1zm5A1 GLU 199 HA -0.01 -0.01 0.45 -0.75 4.29 3.97 1zm5A1 GLU 199 HB2 -0.08 0.12 0.20 -0.04 2.09 2.29 1zm5A1 GLU 199 HB3 -0.05 -0.10 0.02 -0.04 1.99 1.82 1zm5A1 GLU 199 HG2 -0.03 0.12 0.10 -0.04 2.34 2.48 1zm5A1 GLU 199 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.23 1zm5A1 LEU 200 H -0.19 0.71 -0.17 -0.55 8.37 8.18 1zm5A1 LEU 200 HA -0.10 0.03 0.42 -0.75 4.35 3.94 1zm5A1 LEU 200 HB2 -0.60 0.04 0.07 -0.04 1.64 1.11 1zm5A1 LEU 200 HB3 -0.09 0.12 0.17 -0.04 1.64 1.80 1zm5A1 LEU 200 HG 0.22 -0.05 -0.27 -0.04 1.64 1.50 1zm5A1 LEU 200 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1zm5A1 LEU 200 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1zm5A1 ALA 201 H 0.01 0.77 -0.03 -0.55 8.40 8.60 1zm5A1 ALA 201 HA -0.39 -0.07 0.31 -0.75 4.34 3.43 1zm5A1 ALA 201 HB3 -0.32 0.03 0.06 -0.04 1.41 1.13 1zm5A1 HIS 202 H 0.06 0.63 -0.21 -0.55 8.41 8.34 1zm5A1 HIS 202 HA -0.04 -0.00 0.38 -0.75 4.63 4.21 1zm5A1 HIS 202 HB2 -0.03 0.04 0.11 -0.04 3.26 3.33 1zm5A1 HIS 202 HB3 -0.04 0.11 0.17 -0.04 3.20 3.40 1zm5A1 HIS 202 HD2 -0.03 0.02 -0.11 -0.04 6.97 6.80 1zm5A1 HIS 202 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.66 1zm5A1 GLU 203 H 0.04 0.59 -0.13 -0.55 8.60 8.54 1zm5A1 GLU 203 HA -0.09 -0.00 0.37 -0.75 4.29 3.81 1zm5A1 GLU 203 HB2 -0.01 0.12 0.18 -0.04 2.09 2.35 1zm5A1 GLU 203 HB3 -0.01 -0.11 0.06 -0.04 1.99 1.89 1zm5A1 GLU 203 HG2 0.05 0.27 0.14 -0.04 2.34 2.76 1zm5A1 GLU 203 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.39 1zm5A1 LEU 204 H -0.03 0.58 -0.24 -0.55 8.37 8.13 1zm5A1 LEU 204 HA 0.10 0.00 0.47 -0.75 4.35 4.17 1zm5A1 LEU 204 HB2 -0.05 0.13 0.07 -0.04 1.64 1.75 1zm5A1 LEU 204 HB3 0.06 -0.10 -0.09 -0.04 1.64 1.47 1zm5A1 LEU 204 HG 0.03 0.11 -0.05 -0.04 1.64 1.69 1zm5A1 LEU 204 HD13 0.17 -0.03 -0.16 -0.04 0.93 0.86 1zm5A1 LEU 204 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1zm5A1 GLN 205 H -0.08 0.65 -0.06 -0.55 8.47 8.44 1zm5A1 GLN 205 HA -0.01 0.16 0.53 -0.75 4.36 4.28 1zm5A1 GLN 205 HB2 -0.11 0.15 0.20 -0.04 2.15 2.34 1zm5A1 GLN 205 HB3 -0.07 -0.05 0.05 -0.04 2.02 1.91 1zm5A1 GLN 205 HG2 -0.03 0.05 0.09 -0.04 2.40 2.47 1zm5A1 GLN 205 HG3 -0.08 -0.05 0.02 -0.04 2.39 2.25 1zm5A1 GLN 205 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1zm5A1 GLN 205 HE22 0.01 -0.08 0.02 -0.04 7.69 7.60 1zm5A1 LYS 206 H -0.16 0.43 -0.27 -0.55 8.42 7.86 1zm5A1 LYS 206 HA -0.11 0.05 0.42 -0.75 4.32 3.92 1zm5A1 LYS 206 HB2 -0.12 0.13 0.06 -0.04 1.87 1.90 1zm5A1 LYS 206 HB3 -0.10 -0.06 0.06 -0.04 1.79 1.65 1zm5A1 LYS 206 HG2 -0.29 -0.05 0.00 -0.04 1.46 1.08 1zm5A1 LYS 206 HG3 -0.58 0.24 -0.00 -0.04 1.46 1.08 1zm5A1 LYS 206 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1zm5A1 LYS 206 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.43 1zm5A1 LYS 206 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.83 1zm5A1 LYS 206 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 1zm5A1 LEU 207 H -0.01 0.28 -0.48 -0.55 8.37 7.61 1zm5A1 LEU 207 HA -0.05 0.08 0.64 -0.75 4.35 4.26 1zm5A1 LEU 207 HB2 0.18 0.10 0.09 -0.04 1.64 1.97 1zm5A1 LEU 207 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 1zm5A1 LEU 207 HG 0.03 0.28 0.04 -0.04 1.64 1.96 1zm5A1 LEU 207 HD13 0.14 -0.03 -0.16 -0.04 0.93 0.84 1zm5A1 LEU 207 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1zm5A1 GLY 208 H -0.08 0.28 -0.43 -0.55 8.43 7.65 1zm5A1 GLY 208 HA2 -0.11 0.06 0.25 -0.51 4.01 3.70 1zm5A1 GLY 208 HA3 -0.21 0.13 0.78 -0.51 4.01 4.20 1zm5A1 TYR 209 H 0.01 0.38 0.06 -0.55 8.29 8.19 1zm5A1 TYR 209 HA -0.03 0.14 0.69 -0.75 4.56 4.60 1zm5A1 TYR 209 HB2 -0.01 0.01 -0.12 -0.04 3.06 2.90 1zm5A1 TYR 209 HB3 0.04 -0.07 -0.07 -0.04 2.98 2.84 1zm5A1 TYR 209 HD2 0.01 0.04 0.00 -0.04 7.15 7.16 1zm5A1 TYR 209 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 1zm5A1 GLN 210 H 0.15 0.11 0.19 -0.55 8.47 8.37 1zm5A1 GLN 210 HA 0.04 0.19 0.77 -0.75 4.36 4.60 1zm5A1 GLN 210 HB2 0.03 0.10 0.06 -0.04 2.15 2.30 1zm5A1 GLN 210 HB3 0.08 -0.12 0.15 -0.04 2.02 2.09 1zm5A1 GLN 210 HG2 0.05 -0.05 -0.07 -0.04 2.40 2.29 1zm5A1 GLN 210 HG3 0.05 0.09 -0.07 -0.04 2.39 2.42 1zm5A1 GLN 210 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1zm5A1 GLN 210 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.64 1zm5A1 LEU 211 H 0.00 0.23 0.14 -0.55 8.37 8.20 1zm5A1 LEU 211 HA -0.00 0.14 0.93 -0.75 4.35 4.66 1zm5A1 LEU 211 HB2 -0.24 0.03 -0.02 -0.04 1.64 1.37 1zm5A1 LEU 211 HB3 -0.51 -0.02 -0.13 -0.04 1.64 0.94 1zm5A1 LEU 211 HG -0.16 0.09 -0.17 -0.04 1.64 1.36 1zm5A1 LEU 211 HD13 -1.00 0.02 -0.08 -0.04 0.93 -0.17 1zm5A1 LEU 211 HD23 -0.05 -0.01 -0.43 -0.04 0.89 0.36 1zm5A1 ARG 212 H 0.00 0.65 0.19 -0.55 8.46 8.75 1zm5A1 ARG 212 HA 0.07 0.17 0.91 -0.75 4.34 4.74 1zm5A1 ARG 212 HB2 0.04 -0.02 -0.05 -0.04 1.90 1.83 1zm5A1 ARG 212 HB3 0.03 0.04 0.09 -0.04 1.80 1.92 1zm5A1 ARG 212 HG2 0.05 0.01 -0.30 -0.04 1.67 1.39 1zm5A1 ARG 212 HG3 0.06 0.03 -0.01 -0.04 1.67 1.70 1zm5A1 ARG 212 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1zm5A1 ARG 212 HD3 0.03 0.05 -0.01 -0.04 3.22 3.24 1zm5A1 TYR 213 H 0.27 0.19 0.07 -0.55 8.29 8.27 1zm5A1 TYR 213 HA 0.14 0.20 0.84 -0.75 4.56 4.99 1zm5A1 TYR 213 HB2 0.04 -0.04 0.08 -0.04 3.06 3.10 1zm5A1 TYR 213 HB3 0.06 0.12 -0.04 -0.04 2.98 3.08 1zm5A1 TYR 213 HD2 0.07 0.07 -0.18 -0.04 7.15 7.07 1zm5A1 TYR 213 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.72 1zm5A1 GLY 214 H 0.15 0.46 0.21 -0.55 8.43 8.71 1zm5A1 GLY 214 HA2 0.08 0.20 0.73 -0.51 4.01 4.52 1zm5A1 GLY 214 HA3 0.07 -0.06 0.30 -0.51 4.01 3.80 1zm5A1 LYS 215 H 0.05 0.12 0.12 -0.55 8.42 8.15 1zm5A1 LYS 215 HA 0.05 0.12 0.34 -0.75 4.32 4.07 1zm5A1 LYS 215 HB2 0.03 -0.11 0.15 -0.04 1.87 1.90 1zm5A1 LYS 215 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 1zm5A1 LYS 215 HG2 0.03 0.06 0.06 -0.04 1.46 1.57 1zm5A1 LYS 215 HG3 0.03 -0.07 0.14 -0.04 1.46 1.52 1zm5A1 LYS 215 HD2 0.02 -0.03 0.04 -0.04 1.69 1.69 1zm5A1 LYS 215 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1zm5A1 LYS 215 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1zm5A1 LYS 215 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1zm5A1 ASP 216 H 0.04 0.01 -0.08 -0.55 8.40 7.83 1zm5A1 ASP 216 HA 0.04 0.07 0.31 -0.75 4.63 4.30 1zm5A1 ASP 216 HB2 0.05 -0.25 0.03 -0.04 2.71 2.51 1zm5A1 ASP 216 HB3 0.04 0.10 0.02 -0.04 2.70 2.81 1zm5A1 GLY 217 H 0.11 -0.03 -0.23 -0.55 8.43 7.74 1zm5A1 GLY 217 HA2 0.14 0.08 0.27 -0.51 4.01 4.00 1zm5A1 GLY 217 HA3 0.10 0.17 0.82 -0.51 4.01 4.59 1zm5A1 ASN 218 H 0.11 -0.24 0.05 -0.55 8.53 7.91 1zm5A1 ASN 218 HA 0.12 0.21 0.66 -0.75 4.76 5.00 1zm5A1 ASN 218 HB2 0.02 -0.12 0.05 -0.04 2.88 2.79 1zm5A1 ASN 218 HB3 -0.06 0.03 0.10 -0.04 2.79 2.82 1zm5A1 ASN 218 HD21 0.01 0.09 -0.06 -0.04 7.03 7.04 1zm5A1 ASN 218 HD22 0.01 -0.08 -0.03 -0.04 7.74 7.60 1zm5A1 PHE 219 H -0.35 0.24 0.21 -0.55 8.34 7.89 1zm5A1 PHE 219 HA -0.17 0.29 0.83 -0.75 4.62 4.82 1zm5A1 PHE 219 HB2 -0.59 -0.04 -0.14 -0.04 3.15 2.34 1zm5A1 PHE 219 HB3 -0.92 0.08 -0.36 -0.04 3.06 1.81 1zm5A1 PHE 219 HD2 -0.15 0.01 -0.29 -0.04 7.28 6.81 1zm5A1 PHE 219 HE2 -0.09 0.05 -0.08 -0.04 7.38 7.22 1zm5A1 PHE 219 HZ -0.11 -0.00 -0.16 -0.04 7.32 7.00 1zm5A1 ASP 220 H 0.08 0.54 0.27 -0.55 8.40 8.74 1zm5A1 ASP 220 HA -0.10 -0.02 0.63 -0.75 4.63 4.38 1zm5A1 ASP 220 HB2 -0.03 0.07 -0.02 -0.04 2.71 2.68 1zm5A1 ASP 220 HB3 -0.05 0.14 0.06 -0.04 2.70 2.81 1zm5A1 LEU 221 H -0.02 -0.01 0.07 -0.55 8.37 7.86 1zm5A1 LEU 221 HA 0.10 0.20 0.50 -0.75 4.35 4.39 1zm5A1 LEU 221 HB2 -0.17 -0.02 -0.02 -0.04 1.64 1.39 1zm5A1 LEU 221 HB3 0.24 0.05 0.06 -0.04 1.64 1.95 1zm5A1 LEU 221 HG -0.08 -0.17 -0.11 -0.04 1.64 1.24 1zm5A1 LEU 221 HD13 -0.17 0.04 -0.09 -0.04 0.93 0.66 1zm5A1 LEU 221 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.68 1zm5A1 ALA 222 H 0.16 0.66 0.30 -0.55 8.40 8.97 1zm5A1 ALA 222 HA 0.06 0.11 0.41 -0.75 4.34 4.16 1zm5A1 ALA 222 HB3 0.09 -0.00 -0.07 -0.04 1.41 1.39 1zm5A1 HIS 223 H 0.54 0.07 -0.17 -0.55 8.41 8.30 1zm5A1 HIS 223 HA 0.02 0.17 0.55 -0.75 4.63 4.61 1zm5A1 HIS 223 HB2 0.02 0.05 0.24 -0.04 3.26 3.53 1zm5A1 HIS 223 HB3 0.05 -0.00 0.08 -0.04 3.20 3.29 1zm5A1 HIS 223 HD2 0.07 0.33 0.14 -0.04 6.97 7.47 1zm5A1 HIS 223 HE1 0.11 -0.04 -0.05 -0.04 7.75 7.73 1zm5A1 ILE 224 H -0.08 0.38 -0.75 -0.55 8.25 7.25 1zm5A1 ILE 224 HA -0.12 0.12 0.77 -0.75 4.18 4.19 1zm5A1 ILE 224 HB -0.18 -0.04 0.02 -0.04 1.89 1.65 1zm5A1 ILE 224 HG12 -0.31 0.11 -0.14 -0.04 1.49 1.10 1zm5A1 ILE 224 HG13 -0.77 -0.13 -0.75 -0.04 1.21 -0.48 1zm5A1 ILE 224 HG23 -0.09 0.02 -0.15 -0.04 0.93 0.67 1zm5A1 ILE 224 HD13 -0.17 -0.03 -0.09 -0.04 0.88 0.55 1zm5A1 ASP 225 H -0.04 0.15 0.04 -0.55 8.40 8.00 1zm5A1 ASP 225 HA -0.01 0.23 0.53 -0.75 4.63 4.62 1zm5A1 ASP 225 HB2 -0.00 -0.09 0.19 -0.04 2.71 2.77 1zm5A1 ASP 225 HB3 -0.01 0.14 0.09 -0.04 2.70 2.88 1zm5A1 ARG 226 H -0.00 0.19 0.16 -0.55 8.46 8.26 1zm5A1 ARG 226 HA -0.01 0.10 0.43 -0.75 4.34 4.12 1zm5A1 ARG 226 HB2 0.00 0.06 0.15 -0.04 1.90 2.07 1zm5A1 ARG 226 HB3 0.00 -0.02 0.14 -0.04 1.80 1.89 1zm5A1 ARG 226 HG2 0.00 0.05 -0.01 -0.04 1.67 1.68 1zm5A1 ARG 226 HG3 0.00 -0.01 -0.13 -0.04 1.67 1.49 1zm5A1 ARG 226 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.20 1zm5A1 ARG 226 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1zm5A1 GLN 227 H -0.00 0.14 -0.00 -0.55 8.47 8.05 1zm5A1 GLN 227 HA -0.00 0.08 0.35 -0.75 4.36 4.03 1zm5A1 GLN 227 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 1zm5A1 GLN 227 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1zm5A1 GLN 227 HG2 -0.01 0.06 -0.28 -0.04 2.40 2.13 1zm5A1 GLN 227 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.33 1zm5A1 GLN 227 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1zm5A1 GLN 227 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1zm5A1 GLN 228 H -0.01 0.03 -0.44 -0.55 8.47 7.50 1zm5A1 GLN 228 HA 0.02 0.13 0.37 -0.75 4.36 4.12 1zm5A1 GLN 228 HB2 -0.02 0.03 -0.03 -0.04 2.15 2.10 1zm5A1 GLN 228 HB3 0.02 0.01 -0.08 -0.04 2.02 1.93 1zm5A1 GLN 228 HG2 -0.01 0.15 -0.08 -0.04 2.40 2.42 1zm5A1 GLN 228 HG3 -0.02 -0.10 -0.03 -0.04 2.39 2.21 1zm5A1 GLN 228 HE21 -0.05 0.05 -0.08 -0.04 6.97 6.85 1zm5A1 GLN 228 HE22 -0.03 0.37 -0.24 -0.04 7.69 7.74 1zm5A1 ILE 229 H 0.01 0.36 -0.26 -0.55 8.25 7.81 1zm5A1 ILE 229 HA 0.06 0.01 0.37 -0.75 4.18 3.87 1zm5A1 ILE 229 HB -0.01 0.14 0.20 -0.04 1.89 2.18 1zm5A1 ILE 229 HG12 -0.04 -0.17 -0.02 -0.04 1.49 1.22 1zm5A1 ILE 229 HG13 -0.03 0.20 -0.07 -0.04 1.21 1.27 1zm5A1 ILE 229 HG23 -0.01 -0.03 -0.16 -0.04 0.93 0.68 1zm5A1 ILE 229 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.72 1zm5A1 GLU 230 H 0.01 0.62 -0.06 -0.55 8.60 8.62 1zm5A1 GLU 230 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1zm5A1 GLU 230 HB2 -0.00 0.11 0.10 -0.04 2.09 2.26 1zm5A1 GLU 230 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1zm5A1 GLU 230 HG2 0.01 -0.02 0.00 -0.04 2.34 2.28 1zm5A1 GLU 230 HG3 0.00 0.00 -0.01 -0.04 2.34 2.30 1zm5A1 GLY 231 H 0.00 0.38 -0.45 -0.55 8.43 7.82 1zm5A1 GLY 231 HA2 -0.09 0.03 0.37 -0.51 4.01 3.80 1zm5A1 GLY 231 HA3 -0.14 0.08 0.26 -0.51 4.01 3.70 1zm5A1 PHE 232 H 0.12 0.44 -0.55 -0.55 8.34 7.79 1zm5A1 PHE 232 HA -0.02 0.16 0.85 -0.75 4.62 4.86 1zm5A1 PHE 232 HB2 -0.07 0.08 0.08 -0.04 3.15 3.19 1zm5A1 PHE 232 HB3 -0.13 -0.06 0.24 -0.04 3.06 3.07 1zm5A1 PHE 232 HD2 -0.10 0.06 0.03 -0.04 7.28 7.24 1zm5A1 PHE 232 HE2 0.05 -0.03 0.00 -0.04 7.38 7.36 1zm5A1 PHE 232 HZ 0.13 0.18 0.07 -0.04 7.32 7.65 1zm5A1 SER 233 H 0.03 0.52 -0.40 -0.55 8.46 8.06 1zm5A1 SER 233 HA 0.03 0.13 0.89 -0.75 4.49 4.78 1zm5A1 SER 233 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 1zm5A1 SER 233 HB3 0.00 -0.16 0.17 -0.04 3.93 3.90 1zm5A1 LYS 234 H 0.03 0.23 -0.17 -0.55 8.42 7.95 1zm5A1 LYS 234 HA 0.01 0.15 0.39 -0.75 4.32 4.11 1zm5A1 LYS 234 HB2 0.03 -0.09 0.06 -0.04 1.87 1.84 1zm5A1 LYS 234 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 1zm5A1 LYS 234 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1zm5A1 LYS 234 HG3 0.02 0.01 -0.05 -0.04 1.46 1.40 1zm5A1 LYS 234 HD2 0.06 0.06 -0.00 -0.04 1.69 1.77 1zm5A1 LYS 234 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 1zm5A1 LYS 234 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1zm5A1 LYS 234 HE3 0.01 0.05 0.00 -0.04 2.99 3.02 1zm5A1 ARG 235 H 0.01 0.09 -0.09 -0.55 8.46 7.92 1zm5A1 ARG 235 HA -0.01 0.15 0.39 -0.75 4.34 4.11 1zm5A1 ARG 235 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.87 1zm5A1 ARG 235 HB3 -0.04 0.11 -0.01 -0.04 1.80 1.82 1zm5A1 ARG 235 HG2 0.00 -0.10 0.03 -0.04 1.67 1.56 1zm5A1 ARG 235 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 1zm5A1 ARG 235 HD2 -0.02 0.08 -0.02 -0.04 3.22 3.21 1zm5A1 ARG 235 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1zm5A1 THR 236 H -0.01 0.10 -0.42 -0.55 8.28 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-0.04 1.89 2.06 1zm5A1 ILE 239 HG12 -0.18 0.10 -0.10 -0.04 1.49 1.27 1zm5A1 ILE 239 HG13 -0.09 0.20 0.08 -0.04 1.21 1.36 1zm5A1 ILE 239 HG23 -0.23 -0.03 -0.17 -0.04 0.93 0.45 1zm5A1 ILE 239 HD13 -0.07 -0.04 -0.06 -0.04 0.88 0.66 1zm5A1 ALA 240 H 0.01 0.56 -0.12 -0.55 8.40 8.30 1zm5A1 ALA 240 HA 0.16 -0.01 0.42 -0.75 4.34 4.15 1zm5A1 ALA 240 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 1zm5A1 GLU 241 H 0.05 0.46 -0.32 -0.55 8.60 8.24 1zm5A1 GLU 241 HA 0.04 0.00 0.44 -0.75 4.29 4.01 1zm5A1 GLU 241 HB2 0.04 0.10 0.15 -0.04 2.09 2.34 1zm5A1 GLU 241 HB3 0.08 0.12 0.09 -0.04 1.99 2.24 1zm5A1 GLU 241 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 1zm5A1 GLU 241 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1zm5A1 TRP 242 H 0.17 0.48 -0.18 -0.55 7.97 7.89 1zm5A1 TRP 242 HA -0.05 0.02 0.39 -0.75 4.62 4.23 1zm5A1 TRP 242 HB2 -0.14 0.14 0.17 -0.04 3.23 3.36 1zm5A1 TRP 242 HB3 -0.33 0.07 0.17 -0.04 3.23 3.11 1zm5A1 TRP 242 HD1 -0.08 -0.03 -0.23 -0.04 7.22 6.84 1zm5A1 TRP 242 HE1 -0.01 -0.05 -0.15 -0.04 10.20 9.95 1zm5A1 TRP 242 HE3 -0.05 0.02 -0.05 -0.04 7.59 7.47 1zm5A1 TRP 242 HZ2 -0.01 -0.05 -0.07 -0.04 7.44 7.26 1zm5A1 TRP 242 HZ3 -0.03 0.07 -0.06 -0.04 7.13 7.07 1zm5A1 TRP 242 HH2 -0.02 -0.02 -0.04 -0.04 7.19 7.08 1zm5A1 TYR 243 H 0.01 0.47 -0.14 -0.55 8.29 8.09 1zm5A1 TYR 243 HA 0.12 -0.03 0.31 -0.75 4.56 4.21 1zm5A1 TYR 243 HB2 0.07 0.12 0.08 -0.04 3.06 3.29 1zm5A1 TYR 243 HB3 0.06 0.02 -0.17 -0.04 2.98 2.85 1zm5A1 TYR 243 HD2 0.11 -0.03 -0.08 -0.04 7.15 7.12 1zm5A1 TYR 243 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.71 1zm5A1 ALA 244 H 0.12 0.47 -0.27 -0.55 8.40 8.18 1zm5A1 ALA 244 HA 0.05 0.04 0.44 -0.75 4.34 4.12 1zm5A1 ALA 244 HB3 0.03 0.02 0.12 -0.04 1.41 1.55 1zm5A1 ALA 245 H -0.07 0.65 -0.08 -0.55 8.40 8.35 1zm5A1 ALA 245 HA -0.10 -0.00 0.42 -0.75 4.34 3.91 1zm5A1 ALA 245 HB3 -0.28 0.01 0.11 -0.04 1.41 1.21 1zm5A1 ARG 246 H -0.10 0.38 -0.37 -0.55 8.46 7.82 1zm5A1 ARG 246 HA -0.11 0.09 0.64 -0.75 4.34 4.21 1zm5A1 ARG 246 HB2 0.06 0.03 0.10 -0.04 1.90 2.04 1zm5A1 ARG 246 HB3 0.02 -0.09 0.10 -0.04 1.80 1.79 1zm5A1 ARG 246 HG2 -0.48 0.06 -0.06 -0.04 1.67 1.14 1zm5A1 ARG 246 HG3 -0.03 -0.07 -0.07 -0.04 1.67 1.46 1zm5A1 ARG 246 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 1zm5A1 ARG 246 HD3 -0.14 0.04 -0.02 -0.04 3.22 3.06 1zm5A1 GLY 247 H -0.01 0.40 -0.43 -0.55 8.43 7.84 1zm5A1 GLY 247 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 1zm5A1 GLY 247 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.89 1zm5A1 LEU 248 H 0.06 0.40 -0.23 -0.55 8.37 8.05 1zm5A1 LEU 248 HA 0.00 0.09 0.53 -0.75 4.35 4.23 1zm5A1 LEU 248 HB2 0.17 0.03 0.03 -0.04 1.64 1.84 1zm5A1 LEU 248 HB3 -0.06 -0.06 -0.16 -0.04 1.64 1.32 1zm5A1 LEU 248 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 1zm5A1 LEU 248 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1zm5A1 LEU 248 HD23 0.25 -0.02 -0.06 -0.04 0.89 1.02 1zm5A1 ASP 249 H -0.07 0.19 0.07 -0.55 8.40 8.05 1zm5A1 ASP 249 HA -0.06 0.25 0.83 -0.75 4.63 4.90 1zm5A1 ASP 249 HB2 -0.03 0.10 -0.01 -0.04 2.71 2.73 1zm5A1 ASP 249 HB3 -0.05 0.03 0.11 -0.04 2.70 2.74 1zm5A1 PRO 250 HA -0.54 0.07 0.33 -0.51 4.44 3.78 1zm5A1 PRO 250 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.18 1zm5A1 PRO 250 HB3 -0.11 0.05 0.05 -0.04 2.02 1.97 1zm5A1 PRO 250 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.96 1zm5A1 PRO 250 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 1zm5A1 PRO 250 HD2 -0.04 0.12 0.21 -0.04 3.68 3.92 1zm5A1 PRO 250 HD3 -0.05 0.23 0.05 -0.04 3.65 3.84 1zm5A1 ASN 251 H -0.08 0.08 -0.51 -0.55 8.53 7.48 1zm5A1 ASN 251 HA -0.04 0.11 0.42 -0.75 4.76 4.49 1zm5A1 ASN 251 HB2 -0.03 0.01 -0.02 -0.04 2.88 2.79 1zm5A1 ASN 251 HB3 -0.02 0.02 0.12 -0.04 2.79 2.87 1zm5A1 ASN 251 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1zm5A1 ASN 251 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1zm5A1 SER 252 H -0.11 0.39 -0.73 -0.55 8.46 7.47 1zm5A1 SER 252 HA -0.04 0.03 0.34 -0.75 4.49 4.07 1zm5A1 SER 252 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 1zm5A1 SER 252 HB3 -0.03 0.22 0.01 -0.04 3.93 4.09 1zm5A1 VAL 253 H -0.06 0.26 0.07 -0.55 8.24 7.96 1zm5A1 VAL 253 HA -0.04 0.17 1.00 -0.75 4.13 4.51 1zm5A1 VAL 253 HB -0.02 -0.06 -0.06 -0.04 2.12 1.94 1zm5A1 VAL 253 HG13 -0.30 0.07 -0.25 -0.04 0.97 0.45 1zm5A1 VAL 253 HG23 -0.13 0.02 0.01 -0.04 0.95 0.80 1zm5A1 SER 254 H 0.01 0.14 0.14 -0.55 8.46 8.21 1zm5A1 SER 254 HA 0.01 0.15 0.40 -0.75 4.49 4.30 1zm5A1 SER 254 HB2 0.02 -0.03 0.17 -0.04 3.95 4.08 1zm5A1 SER 254 HB3 0.02 0.14 0.15 -0.04 3.93 4.19 1zm5A1 LEU 255 H 0.01 0.20 0.20 -0.55 8.37 8.24 1zm5A1 LEU 255 HA 0.02 0.15 0.45 -0.75 4.35 4.21 1zm5A1 LEU 255 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 1zm5A1 LEU 255 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 1zm5A1 LEU 255 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 1zm5A1 LEU 255 HD13 -0.00 0.01 0.07 -0.04 0.93 0.96 1zm5A1 LEU 255 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1zm5A1 GLU 256 H 0.02 0.07 -0.16 -0.55 8.60 7.99 1zm5A1 GLU 256 HA 0.02 0.11 0.37 -0.75 4.29 4.02 1zm5A1 GLU 256 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1zm5A1 GLU 256 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1zm5A1 GLU 256 HG2 0.05 0.03 -0.22 -0.04 2.34 2.16 1zm5A1 GLU 256 HG3 0.03 0.01 -0.01 -0.04 2.34 2.32 1zm5A1 GLN 257 H 0.06 0.06 -0.34 -0.55 8.47 7.70 1zm5A1 GLN 257 HA 0.13 0.10 0.42 -0.75 4.36 4.26 1zm5A1 GLN 257 HB2 0.10 0.06 0.01 -0.04 2.15 2.27 1zm5A1 GLN 257 HB3 0.19 0.06 -0.00 -0.04 2.02 2.23 1zm5A1 GLN 257 HG2 0.09 0.06 -0.01 -0.04 2.40 2.51 1zm5A1 GLN 257 HG3 0.06 -0.15 0.05 -0.04 2.39 2.31 1zm5A1 GLN 257 HE21 0.04 0.07 0.02 -0.04 6.97 7.07 1zm5A1 GLN 257 HE22 0.07 0.02 0.00 -0.04 7.69 7.74 1zm5A1 LYS 258 H 0.08 0.53 -0.21 -0.55 8.42 8.27 1zm5A1 LYS 258 HA 0.29 0.05 0.39 -0.75 4.32 4.30 1zm5A1 LYS 258 HB2 0.08 0.09 0.03 -0.04 1.87 2.03 1zm5A1 LYS 258 HB3 0.05 0.04 0.15 -0.04 1.79 1.98 1zm5A1 LYS 258 HG2 0.05 -0.02 -0.16 -0.04 1.46 1.28 1zm5A1 LYS 258 HG3 0.16 -0.01 0.01 -0.04 1.46 1.58 1zm5A1 LYS 258 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1zm5A1 LYS 258 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1zm5A1 LYS 258 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1zm5A1 LYS 258 HE3 0.03 0.09 -0.03 -0.04 2.99 3.04 1zm5A1 GLN 259 H 0.01 0.72 0.00 -0.55 8.47 8.66 1zm5A1 GLN 259 HA -0.06 0.03 0.45 -0.75 4.36 4.03 1zm5A1 GLN 259 HB2 -0.02 0.08 0.11 -0.04 2.15 2.28 1zm5A1 GLN 259 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.91 1zm5A1 GLN 259 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 1zm5A1 GLN 259 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.31 1zm5A1 GLN 259 HE21 -0.06 0.01 0.02 -0.04 6.97 6.91 1zm5A1 GLN 259 HE22 -0.07 -0.04 0.14 -0.04 7.69 7.69 1zm5A1 ALA 260 H -0.02 0.43 -0.34 -0.55 8.40 7.92 1zm5A1 ALA 260 HA -0.14 -0.01 0.43 -0.75 4.34 3.86 1zm5A1 ALA 260 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1zm5A1 ALA 261 H -0.15 0.51 -0.22 -0.55 8.40 7.99 1zm5A1 ALA 261 HA -1.48 0.04 0.39 -0.75 4.34 2.53 1zm5A1 ALA 261 HB3 -0.37 0.02 0.09 -0.04 1.41 1.11 1zm5A1 LYS 262 H -0.22 0.36 -0.25 -0.55 8.42 7.75 1zm5A1 LYS 262 HA -0.20 0.03 0.48 -0.75 4.32 3.88 1zm5A1 LYS 262 HB2 -0.12 0.03 0.19 -0.04 1.87 1.92 1zm5A1 LYS 262 HB3 -0.11 -0.05 -0.01 -0.04 1.79 1.58 1zm5A1 LYS 262 HG2 -0.09 -0.06 -0.01 -0.04 1.46 1.26 1zm5A1 LYS 262 HG3 -0.08 0.25 0.05 -0.04 1.46 1.64 1zm5A1 LYS 262 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 1zm5A1 LYS 262 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 1zm5A1 LYS 262 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1zm5A1 LYS 262 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1zm5A1 VAL 263 H -0.21 0.62 0.04 -0.55 8.24 8.13 1zm5A1 VAL 263 HA -0.15 0.03 0.44 -0.75 4.13 3.69 1zm5A1 VAL 263 HB -0.17 0.03 0.14 -0.04 2.12 2.07 1zm5A1 VAL 263 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 1zm5A1 VAL 263 HG23 -0.10 0.04 0.08 -0.04 0.95 0.92 1zm5A1 LEU 264 H -0.49 0.57 0.02 -0.55 8.37 7.93 1zm5A1 LEU 264 HA -0.28 0.06 0.44 -0.75 4.35 3.81 1zm5A1 LEU 264 HB2 -1.50 0.16 0.06 -0.04 1.64 0.32 1zm5A1 LEU 264 HB3 -0.62 -0.05 0.08 -0.04 1.64 1.00 1zm5A1 LEU 264 HG -0.27 -0.02 0.14 -0.04 1.64 1.45 1zm5A1 LEU 264 HD13 0.09 -0.03 -0.01 -0.04 0.93 0.94 1zm5A1 LEU 264 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 1zm5A1 SER 265 H -0.55 0.25 -0.59 -0.55 8.46 7.03 1zm5A1 SER 265 HA -0.08 0.10 0.65 -0.75 4.49 4.40 1zm5A1 SER 265 HB2 -0.00 -0.12 -0.02 -0.04 3.95 3.76 1zm5A1 SER 265 HB3 -0.29 -0.00 0.05 -0.04 3.93 3.64 1zm5A1 ARG 266 H -0.19 0.30 -0.38 -0.55 8.46 7.64 1zm5A1 ARG 266 HA -0.06 -0.11 0.42 -0.75 4.34 3.83 1zm5A1 ARG 266 HB2 -0.09 0.20 0.16 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