============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 2 0.840 30.511 38.557 38.289 -99.200 -91.000 PHE 4 1.000 35.035 41.755 28.512 -99.200 -91.000 PHE 12 1.000 32.112 40.312 5.445 -99.200 -91.000 TRP 17 1.040 25.262 46.903 1.890 -99.200 -91.000 TRP6 17 1.020 24.682 45.709 3.861 -99.200 -91.000 TRP 25 1.040 26.238 40.834 25.964 -99.200 -91.000 TRP6 25 1.020 24.165 41.643 26.723 -99.200 -91.000 HIS 32 0.900 32.861 48.273 26.880 -99.200 -91.000 TRP 34 1.040 32.942 50.383 17.183 -99.200 -91.000 TRP6 34 1.020 34.953 49.334 16.524 -99.200 -91.000 PHE 43 1.000 33.705 54.153 27.563 -99.200 -91.000 TRP 47 1.040 29.663 49.998 35.842 -99.200 -91.000 TRP6 47 1.020 30.002 47.850 34.881 -99.200 -91.000 TRP 57 1.040 38.322 53.933 25.751 -99.200 -91.000 TRP6 57 1.020 37.626 51.691 25.814 -99.200 -91.000 HIS 62 0.900 45.592 53.437 16.392 -99.200 -91.000 PHE 64 1.000 39.393 45.643 20.320 -99.200 -91.000 TYR 67 0.840 39.295 42.882 14.699 -99.200 -91.000 PHE 71 1.000 36.191 40.122 10.556 -99.200 -91.000 TYR 88 0.840 29.572 37.352 -1.545 -99.200 -91.000 TYR 101 0.840 37.164 30.388 35.647 -99.200 -91.000 PHE 105 1.000 34.997 33.487 25.458 -99.200 -91.000 HIS 107 0.900 35.481 29.118 21.093 -99.200 -91.000 PHE 110 1.000 31.447 31.150 5.863 -99.200 -91.000 TYR 114 0.840 33.782 26.474 17.765 -99.200 -91.000 PHE 118 1.000 45.427 32.970 18.525 -99.200 -91.000 TRP 119 1.040 44.045 25.020 21.709 -99.200 -91.000 TRP6 119 1.020 42.878 25.382 23.726 -99.200 -91.000 TRP 123 1.040 44.164 33.097 13.568 -99.200 -91.000 TRP6 123 1.020 42.334 34.139 14.657 -99.200 -91.000 TRP 132 1.040 35.015 26.542 2.524 -99.200 -91.000 TRP6 132 1.020 35.465 28.837 2.853 -99.200 -91.000 PHE 161 1.000 38.281 46.896 29.759 -99.200 -91.000 TRP 182 1.040 1.298 38.801 37.096 -99.200 -91.000 TRP6 182 1.020 3.450 39.693 36.675 -99.200 -91.000 HIS 188 0.900 -10.850 15.089 28.996 -99.200 -91.000 HIS 190 0.900 -6.770 17.083 33.106 -99.200 -91.000 HIS 196 0.900 2.222 35.408 34.747 -99.200 -91.000 PHE 200 1.000 13.967 36.875 38.657 -99.200 -91.000 TYR 201 0.840 21.416 41.826 38.209 -99.200 -91.000 TRP 206 1.040 13.597 27.002 45.471 -99.200 -91.000 TRP6 206 1.020 11.413 26.850 46.374 -99.200 -91.000 TRP 209 1.040 2.637 27.021 40.738 -99.200 -91.000 TRP6 209 1.020 0.760 28.297 41.390 -99.200 -91.000 HIS 220 0.900 6.686 20.550 34.090 -99.200 -91.000 PHE 224 1.000 16.404 32.529 35.152 -99.200 -91.000 TRP 232 1.040 17.846 38.304 34.701 -99.200 -91.000 TRP6 232 1.020 18.294 37.661 32.481 -99.200 -91.000 TYR 233 0.840 7.605 37.397 32.683 -99.200 -91.000 HIS 254 0.900 16.301 37.696 43.691 -99.200 -91.000 TYR 265 0.840 -1.172 31.985 50.975 -99.200 -91.000 TRP 266 1.040 -6.068 29.489 41.895 -99.200 -91.000 TRP6 266 1.020 -5.603 30.927 40.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z5lC1 ASN 7 HA 0.01 -0.09 0.14 -0.75 4.76 4.06 1z5lC1 ASN 7 HB2 -0.13 -0.04 0.15 -0.04 2.88 2.82 1z5lC1 ASN 7 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 1z5lC1 ASN 7 HD21 0.15 -0.01 -0.07 -0.04 7.03 7.06 1z5lC1 ASN 7 HD22 0.12 0.08 -0.04 -0.04 7.74 7.86 1z5lC1 TYR 8 H 0.05 0.49 0.12 -0.55 8.29 8.40 1z5lC1 TYR 8 HA 0.06 0.04 0.59 -0.75 4.56 4.50 1z5lC1 TYR 8 HB2 0.02 0.02 -0.00 -0.04 3.06 3.05 1z5lC1 TYR 8 HB3 0.07 -0.08 -0.03 -0.04 2.98 2.90 1z5lC1 TYR 8 HD2 0.07 -0.08 -0.09 -0.04 7.15 7.01 1z5lC1 TYR 8 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.84 1z5lC1 THR 9 H 0.18 0.16 0.17 -0.55 8.28 8.24 1z5lC1 THR 9 HA 0.19 0.16 1.11 -0.75 4.39 5.09 1z5lC1 THR 9 HB 0.13 -0.01 0.09 -0.04 4.32 4.50 1z5lC1 THR 9 HG23 0.20 0.01 -0.21 -0.04 1.22 1.17 1z5lC1 PHE 10 H 0.39 0.75 0.47 -0.55 8.34 9.40 1z5lC1 PHE 10 HA 0.25 0.28 1.03 -0.75 4.62 5.43 1z5lC1 PHE 10 HB2 0.15 -0.02 0.11 -0.04 3.15 3.36 1z5lC1 PHE 10 HB3 0.14 -0.01 0.31 -0.04 3.06 3.46 1z5lC1 PHE 10 HD2 0.15 -0.05 0.01 -0.04 7.28 7.35 1z5lC1 PHE 10 HE2 0.22 -0.03 -0.10 -0.04 7.38 7.42 1z5lC1 PHE 10 HZ 0.23 -0.03 -0.10 -0.04 7.32 7.38 1z5lC1 ARG 11 H -0.13 0.58 0.35 -0.55 8.46 8.70 1z5lC1 ARG 11 HA -0.06 0.28 0.90 -0.75 4.34 4.70 1z5lC1 ARG 11 HB2 0.32 -0.00 -0.05 -0.04 1.90 2.13 1z5lC1 ARG 11 HB3 0.42 0.03 -0.32 -0.04 1.80 1.89 1z5lC1 ARG 11 HG2 0.27 -0.03 0.08 -0.04 1.67 1.95 1z5lC1 ARG 11 HG3 0.23 -0.02 -0.13 -0.04 1.67 1.71 1z5lC1 ARG 11 HD2 0.01 -0.00 -0.10 -0.04 3.22 3.08 1z5lC1 ARG 11 HD3 0.13 -0.01 -0.15 -0.04 3.22 3.14 1z5lC1 CYS 12 H -0.14 0.86 0.41 -0.55 8.50 9.09 1z5lC1 CYS 12 HA -0.08 0.14 0.95 -0.75 4.58 4.83 1z5lC1 CYS 12 HB2 -0.05 -0.06 0.17 -0.04 2.97 2.99 1z5lC1 CYS 12 HB3 -0.06 -0.01 -0.02 -0.04 2.97 2.83 1z5lC1 LEU 13 H 0.07 0.63 0.38 -0.55 8.37 8.90 1z5lC1 LEU 13 HA 0.13 0.33 1.06 -0.75 4.35 5.11 1z5lC1 LEU 13 HB2 0.24 0.12 0.22 -0.04 1.64 2.18 1z5lC1 LEU 13 HB3 0.17 -0.03 0.03 -0.04 1.64 1.77 1z5lC1 LEU 13 HG 0.17 0.01 -0.02 -0.04 1.64 1.76 1z5lC1 LEU 13 HD13 0.19 0.03 -0.30 -0.04 0.93 0.82 1z5lC1 LEU 13 HD23 0.29 -0.00 -0.08 -0.04 0.89 1.05 1z5lC1 GLN 14 H 0.10 0.73 0.43 -0.55 8.47 9.18 1z5lC1 GLN 14 HA 0.03 0.24 1.08 -0.75 4.36 4.96 1z5lC1 GLN 14 HB2 0.05 -0.03 -0.05 -0.04 2.15 2.08 1z5lC1 GLN 14 HB3 0.03 -0.09 0.14 -0.04 2.02 2.05 1z5lC1 GLN 14 HG2 -0.09 0.02 -0.27 -0.04 2.40 2.02 1z5lC1 GLN 14 HG3 -0.08 0.01 -0.13 -0.04 2.39 2.15 1z5lC1 GLN 14 HE21 -1.89 -0.01 -0.14 -0.04 6.97 4.89 1z5lC1 GLN 14 HE22 -0.49 0.01 -0.18 -0.04 7.69 6.98 1z5lC1 MET 15 H 0.00 0.92 0.44 -0.55 8.47 9.29 1z5lC1 MET 15 HA 0.08 0.22 1.08 -0.75 4.52 5.15 1z5lC1 MET 15 HB2 0.03 -0.04 0.18 -0.04 2.15 2.29 1z5lC1 MET 15 HB3 0.05 -0.01 0.02 -0.04 2.03 2.05 1z5lC1 MET 15 HG2 0.08 0.00 -0.05 -0.04 2.63 2.62 1z5lC1 MET 15 HG3 0.08 -0.02 -0.48 -0.04 2.56 2.10 1z5lC1 MET 15 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 1z5lC1 SER 16 H 0.11 0.85 0.40 -0.55 8.46 9.28 1z5lC1 SER 16 HA -0.08 0.26 1.23 -0.75 4.49 5.14 1z5lC1 SER 16 HB2 0.38 -0.03 0.13 -0.04 3.95 4.39 1z5lC1 SER 16 HB3 -0.04 0.04 -0.00 -0.04 3.93 3.89 1z5lC1 SER 17 H -0.17 0.55 0.37 -0.55 8.46 8.67 1z5lC1 SER 17 HA 0.12 0.30 1.09 -0.75 4.49 5.24 1z5lC1 SER 17 HB2 0.19 -0.09 0.16 -0.04 3.95 4.17 1z5lC1 SER 17 HB3 0.18 0.02 -0.00 -0.04 3.93 4.09 1z5lC1 PHE 18 H 0.35 0.91 0.33 -0.55 8.34 9.39 1z5lC1 PHE 18 HA 0.22 0.23 1.02 -0.75 4.62 5.33 1z5lC1 PHE 18 HB2 0.25 -0.03 0.15 -0.04 3.15 3.49 1z5lC1 PHE 18 HB3 0.25 0.05 -0.02 -0.04 3.06 3.30 1z5lC1 PHE 18 HD2 0.12 0.07 -0.14 -0.04 7.28 7.29 1z5lC1 PHE 18 HE2 0.10 0.02 -0.10 -0.04 7.38 7.37 1z5lC1 PHE 18 HZ 0.01 -0.00 -0.12 -0.04 7.32 7.17 1z5lC1 ALA 19 H 0.42 0.42 0.21 -0.55 8.40 8.89 1z5lC1 ALA 19 HA 0.07 0.06 0.77 -0.75 4.34 4.49 1z5lC1 ALA 19 HB3 -0.18 -0.01 0.08 -0.04 1.41 1.26 1z5lC1 ASN 20 H 0.02 0.31 0.22 -0.55 8.53 8.53 1z5lC1 ASN 20 HA -1.13 0.20 0.49 -0.75 4.76 3.56 1z5lC1 ASN 20 HB2 -0.21 -0.06 0.15 -0.04 2.88 2.72 1z5lC1 ASN 20 HB3 -0.23 0.18 -0.01 -0.04 2.79 2.68 1z5lC1 ASN 20 HD21 -0.07 0.03 -0.10 -0.04 7.03 6.84 1z5lC1 ASN 20 HD22 -0.12 0.07 -0.12 -0.04 7.74 7.53 1z5lC1 ARG 21 H -0.24 0.19 0.12 -0.55 8.46 7.98 1z5lC1 ARG 21 HA 0.03 0.12 0.37 -0.75 4.34 4.11 1z5lC1 ARG 21 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 1z5lC1 ARG 21 HB3 0.03 0.04 0.10 -0.04 1.80 1.92 1z5lC1 ARG 21 HG2 0.10 0.08 0.06 -0.04 1.67 1.86 1z5lC1 ARG 21 HG3 0.11 -0.02 0.05 -0.04 1.67 1.78 1z5lC1 ARG 21 HD2 0.08 0.05 0.03 -0.04 3.22 3.35 1z5lC1 ARG 21 HD3 0.06 -0.02 0.05 -0.04 3.22 3.27 1z5lC1 SER 22 H 0.01 -0.04 -0.65 -0.55 8.46 7.23 1z5lC1 SER 22 HA 0.05 0.25 0.88 -0.75 4.49 4.91 1z5lC1 SER 22 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 1z5lC1 SER 22 HB3 0.02 0.02 -0.17 -0.04 3.93 3.76 1z5lC1 TRP 23 H 0.17 0.47 -0.07 -0.55 7.97 8.00 1z5lC1 TRP 23 HA -0.04 0.13 0.57 -0.75 4.62 4.52 1z5lC1 TRP 23 HB2 -0.05 0.08 -0.14 -0.04 3.23 3.08 1z5lC1 TRP 23 HB3 -0.06 -0.18 0.13 -0.04 3.23 3.08 1z5lC1 TRP 23 HD1 -0.04 0.05 0.04 -0.04 7.22 7.23 1z5lC1 TRP 23 HE1 -0.04 0.00 -0.01 -0.04 10.20 10.11 1z5lC1 TRP 23 HE3 -0.06 -0.19 -0.26 -0.04 7.59 7.03 1z5lC1 TRP 23 HZ2 -0.04 0.01 -0.04 -0.04 7.44 7.32 1z5lC1 TRP 23 HZ3 -0.07 -0.00 -0.10 -0.04 7.13 6.91 1z5lC1 TRP 23 HH2 -0.05 -0.00 -0.05 -0.04 7.19 7.05 1z5lC1 SER 24 H -0.47 0.30 0.17 -0.55 8.46 7.91 1z5lC1 SER 24 HA -0.25 0.30 0.90 -0.75 4.49 4.69 1z5lC1 SER 24 HB2 -0.19 -0.04 0.02 -0.04 3.95 3.69 1z5lC1 SER 24 HB3 -0.46 0.02 -0.05 -0.04 3.93 3.40 1z5lC1 ARG 25 H -0.42 0.48 0.37 -0.55 8.46 8.34 1z5lC1 ARG 25 HA -0.41 0.17 0.67 -0.75 4.34 4.01 1z5lC1 ARG 25 HB2 -0.32 -0.03 0.18 -0.04 1.90 1.69 1z5lC1 ARG 25 HB3 -0.69 0.02 0.00 -0.04 1.80 1.09 1z5lC1 ARG 25 HG2 -0.09 -0.01 0.06 -0.04 1.67 1.59 1z5lC1 ARG 25 HG3 -0.14 0.01 -0.15 -0.04 1.67 1.35 1z5lC1 ARG 25 HD2 0.04 0.01 -0.02 -0.04 3.22 3.22 1z5lC1 ARG 25 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1z5lC1 THR 26 H -0.29 0.24 0.22 -0.55 8.28 7.90 1z5lC1 THR 26 HA -0.16 0.31 0.82 -0.75 4.39 4.60 1z5lC1 THR 26 HB -0.14 0.02 0.21 -0.04 4.32 4.36 1z5lC1 THR 26 HG23 -0.20 -0.01 -0.13 -0.04 1.22 0.84 1z5lC1 ASP 27 H -0.10 0.70 0.41 -0.55 8.40 8.86 1z5lC1 ASP 27 HA -0.17 0.36 1.05 -0.75 4.63 5.12 1z5lC1 ASP 27 HB2 -0.03 0.01 0.11 -0.04 2.71 2.75 1z5lC1 ASP 27 HB3 -0.03 0.04 0.07 -0.04 2.70 2.74 1z5lC1 SER 28 H 0.02 0.56 0.38 -0.55 8.46 8.88 1z5lC1 SER 28 HA 0.05 0.43 1.24 -0.75 4.49 5.45 1z5lC1 SER 28 HB2 0.20 -0.09 -0.01 -0.04 3.95 4.01 1z5lC1 SER 28 HB3 0.07 0.03 0.01 -0.04 3.93 4.00 1z5lC1 VAL 29 H 0.06 0.69 0.44 -0.55 8.24 8.88 1z5lC1 VAL 29 HA -0.07 0.19 0.85 -0.75 4.13 4.34 1z5lC1 VAL 29 HB 0.03 -0.03 -0.12 -0.04 2.12 1.95 1z5lC1 VAL 29 HG13 0.27 0.01 -0.03 -0.04 0.97 1.19 1z5lC1 VAL 29 HG23 -0.32 0.02 0.08 -0.04 0.95 0.69 1z5lC1 VAL 30 H -0.19 0.56 0.31 -0.55 8.24 8.37 1z5lC1 VAL 30 HA -0.07 0.44 1.15 -0.75 4.13 4.90 1z5lC1 VAL 30 HB -0.15 0.06 0.12 -0.04 2.12 2.10 1z5lC1 VAL 30 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.75 1z5lC1 VAL 30 HG23 0.11 -0.01 -0.13 -0.04 0.95 0.88 1z5lC1 TRP 31 H 0.11 0.60 0.37 -0.55 7.97 8.50 1z5lC1 TRP 31 HA 0.09 0.18 0.99 -0.75 4.62 5.12 1z5lC1 TRP 31 HB2 0.06 -0.05 0.09 -0.04 3.23 3.30 1z5lC1 TRP 31 HB3 0.12 0.21 -0.12 -0.04 3.23 3.40 1z5lC1 TRP 31 HD1 0.03 0.08 -0.11 -0.04 7.22 7.19 1z5lC1 TRP 31 HE1 0.05 -0.02 -0.13 -0.04 10.20 10.06 1z5lC1 TRP 31 HE3 0.10 0.02 -0.64 -0.04 7.59 7.03 1z5lC1 TRP 31 HZ2 0.04 -0.03 -0.07 -0.04 7.44 7.34 1z5lC1 TRP 31 HZ3 0.03 0.08 -0.12 -0.04 7.13 7.08 1z5lC1 TRP 31 HH2 0.01 0.00 -0.04 -0.04 7.19 7.12 1z5lC1 LEU 32 H 0.39 0.78 0.26 -0.55 8.37 9.25 1z5lC1 LEU 32 HA 0.46 0.15 0.91 -0.75 4.35 5.11 1z5lC1 LEU 32 HB2 0.49 -0.06 -0.00 -0.04 1.64 2.03 1z5lC1 LEU 32 HB3 0.45 0.01 0.10 -0.04 1.64 2.16 1z5lC1 LEU 32 HG 0.22 0.02 -0.24 -0.04 1.64 1.60 1z5lC1 LEU 32 HD13 0.28 0.00 -0.09 -0.04 0.93 1.08 1z5lC1 LEU 32 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.84 1z5lC1 GLY 33 H 0.37 0.49 0.15 -0.55 8.43 8.90 1z5lC1 GLY 33 HA2 0.25 -0.03 0.40 -0.51 4.01 4.12 1z5lC1 GLY 33 HA3 0.41 0.05 0.58 -0.51 4.01 4.54 1z5lC1 ASP 34 H 0.37 0.15 0.20 -0.55 8.40 8.57 1z5lC1 ASP 34 HA 0.27 0.21 0.84 -0.75 4.63 5.19 1z5lC1 ASP 34 HB2 0.53 0.01 0.16 -0.04 2.71 3.36 1z5lC1 ASP 34 HB3 0.28 -0.03 -0.02 -0.04 2.70 2.89 1z5lC1 LEU 35 H 0.46 0.64 -0.22 -0.55 8.37 8.71 1z5lC1 LEU 35 HA 0.34 0.19 1.02 -0.75 4.35 5.15 1z5lC1 LEU 35 HB2 0.39 0.01 0.07 -0.04 1.64 2.07 1z5lC1 LEU 35 HB3 0.21 0.02 -0.03 -0.04 1.64 1.80 1z5lC1 LEU 35 HG 0.38 -0.08 -0.11 -0.04 1.64 1.79 1z5lC1 LEU 35 HD13 0.32 0.02 -0.09 -0.04 0.93 1.13 1z5lC1 LEU 35 HD23 -0.00 0.04 0.01 -0.04 0.89 0.90 1z5lC1 GLN 36 H 0.01 0.18 0.14 -0.55 8.47 8.25 1z5lC1 GLN 36 HA -0.61 0.15 0.78 -0.75 4.36 3.93 1z5lC1 GLN 36 HB2 -0.99 0.00 0.11 -0.04 2.15 1.23 1z5lC1 GLN 36 HB3 -0.38 0.01 0.14 -0.04 2.02 1.75 1z5lC1 GLN 36 HG2 -0.46 -0.08 -0.20 -0.04 2.40 1.62 1z5lC1 GLN 36 HG3 -1.08 0.10 0.13 -0.04 2.39 1.50 1z5lC1 GLN 36 HE21 -0.21 -0.03 -0.01 -0.04 6.97 6.68 1z5lC1 GLN 36 HE22 -0.38 0.02 0.02 -0.04 7.69 7.31 1z5lC1 THR 37 H -0.22 0.52 0.34 -0.55 8.28 8.38 1z5lC1 THR 37 HA -0.51 0.16 0.87 -0.75 4.39 4.15 1z5lC1 THR 37 HB -0.47 -0.08 0.04 -0.04 4.32 3.76 1z5lC1 THR 37 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.05 1z5lC1 HIS 38 H -0.14 0.32 0.30 -0.55 8.41 8.35 1z5lC1 HIS 38 HA -0.07 0.26 1.07 -0.75 4.63 5.14 1z5lC1 HIS 38 HB2 -0.02 -0.09 -0.04 -0.04 3.26 3.08 1z5lC1 HIS 38 HB3 0.00 0.03 -0.00 -0.04 3.20 3.19 1z5lC1 HIS 38 HD2 0.25 -0.01 -0.22 -0.04 6.97 6.95 1z5lC1 HIS 38 HE1 0.41 0.08 -0.06 -0.04 7.75 8.14 1z5lC1 ARG 39 H 0.05 0.67 0.31 -0.55 8.46 8.94 1z5lC1 ARG 39 HA 0.01 0.20 0.85 -0.75 4.34 4.65 1z5lC1 ARG 39 HB2 -0.08 0.06 -0.11 -0.04 1.90 1.74 1z5lC1 ARG 39 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 1z5lC1 ARG 39 HG2 0.03 -0.02 -0.09 -0.04 1.67 1.56 1z5lC1 ARG 39 HG3 -0.02 0.03 0.03 -0.04 1.67 1.66 1z5lC1 ARG 39 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.07 1z5lC1 ARG 39 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1z5lC1 TRP 40 H 0.16 0.79 0.25 -0.55 7.97 8.63 1z5lC1 TRP 40 HA -0.05 0.16 0.90 -0.75 4.62 4.88 1z5lC1 TRP 40 HB2 -0.07 -0.07 -0.15 -0.04 3.23 2.91 1z5lC1 TRP 40 HB3 -0.07 -0.08 0.15 -0.04 3.23 3.19 1z5lC1 TRP 40 HD1 -0.05 0.03 0.02 -0.04 7.22 7.18 1z5lC1 TRP 40 HE1 -0.04 0.05 -0.68 -0.04 10.20 9.49 1z5lC1 TRP 40 HE3 -0.09 -0.06 -0.12 -0.04 7.59 7.27 1z5lC1 TRP 40 HZ2 -0.02 0.12 -0.10 -0.04 7.44 7.39 1z5lC1 TRP 40 HZ3 0.13 -0.01 -0.12 -0.04 7.13 7.09 1z5lC1 TRP 40 HH2 0.05 0.05 -0.41 -0.04 7.19 6.84 1z5lC1 SER 41 H 0.13 0.13 0.12 -0.55 8.46 8.29 1z5lC1 SER 41 HA -0.09 0.14 0.82 -0.75 4.49 4.60 1z5lC1 SER 41 HB2 -0.06 -0.04 0.14 -0.04 3.95 3.95 1z5lC1 SER 41 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 1z5lC1 ASN 42 H -0.18 0.08 0.22 -0.55 8.53 8.11 1z5lC1 ASN 42 HA -0.39 0.21 0.50 -0.75 4.76 4.32 1z5lC1 ASN 42 HB2 -0.24 -0.03 0.23 -0.04 2.88 2.80 1z5lC1 ASN 42 HB3 -0.21 -0.04 0.12 -0.04 2.79 2.63 1z5lC1 ASN 42 HD21 -0.29 0.07 0.07 -0.04 7.03 6.85 1z5lC1 ASN 42 HD22 -0.25 -0.03 -0.07 -0.04 7.74 7.35 1z5lC1 ASP 43 H -0.12 -0.05 -0.30 -0.55 8.40 7.39 1z5lC1 ASP 43 HA -0.10 0.19 0.49 -0.75 4.63 4.45 1z5lC1 ASP 43 HB2 -0.04 0.01 0.07 -0.04 2.71 2.71 1z5lC1 ASP 43 HB3 -0.08 0.02 0.05 -0.04 2.70 2.65 1z5lC1 SER 44 H -0.05 0.34 -0.27 -0.55 8.46 7.93 1z5lC1 SER 44 HA 0.05 0.07 0.87 -0.75 4.49 4.72 1z5lC1 SER 44 HB2 0.08 -0.08 0.08 -0.04 3.95 3.98 1z5lC1 SER 44 HB3 0.22 0.09 0.14 -0.04 3.93 4.34 1z5lC1 ALA 45 H 0.09 0.09 0.17 -0.55 8.40 8.21 1z5lC1 ALA 45 HA 0.17 0.16 0.54 -0.75 4.34 4.46 1z5lC1 ALA 45 HB3 0.07 -0.01 0.08 -0.04 1.41 1.51 1z5lC1 THR 46 H 0.16 -0.01 -0.06 -0.55 8.28 7.82 1z5lC1 THR 46 HA -0.08 0.21 0.90 -0.75 4.39 4.67 1z5lC1 THR 46 HB -0.08 0.11 0.05 -0.04 4.32 4.36 1z5lC1 THR 46 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.04 1z5lC1 ILE 47 H -0.45 0.10 0.11 -0.55 8.25 7.46 1z5lC1 ILE 47 HA -0.44 0.14 0.68 -0.75 4.18 3.81 1z5lC1 ILE 47 HB -0.07 -0.05 0.03 -0.04 1.89 1.76 1z5lC1 ILE 47 HG12 -1.51 0.04 -0.08 -0.04 1.49 -0.10 1z5lC1 ILE 47 HG13 -1.20 -0.05 0.02 -0.04 1.21 -0.06 1z5lC1 ILE 47 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 1z5lC1 ILE 47 HD13 -0.71 -0.00 -0.05 -0.04 0.88 0.08 1z5lC1 SER 48 H -0.04 0.76 0.39 -0.55 8.46 9.02 1z5lC1 SER 48 HA -0.25 0.09 0.85 -0.75 4.49 4.44 1z5lC1 SER 48 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.88 1z5lC1 SER 48 HB3 -0.08 0.05 0.05 -0.04 3.93 3.91 1z5lC1 PHE 49 H -0.42 0.13 0.15 -0.55 8.34 7.65 1z5lC1 PHE 49 HA -0.32 0.16 0.78 -0.75 4.62 4.48 1z5lC1 PHE 49 HB2 -0.22 0.01 0.13 -0.04 3.15 3.03 1z5lC1 PHE 49 HB3 -0.36 0.07 0.15 -0.04 3.06 2.87 1z5lC1 PHE 49 HD2 -0.23 0.05 -0.03 -0.04 7.28 7.03 1z5lC1 PHE 49 HE2 -1.07 0.02 -0.09 -0.04 7.38 6.19 1z5lC1 PHE 49 HZ -1.90 -0.02 -0.04 -0.04 7.32 5.32 1z5lC1 THR 50 H -0.31 0.72 0.23 -0.55 8.28 8.37 1z5lC1 THR 50 HA -0.15 0.17 0.83 -0.75 4.39 4.48 1z5lC1 THR 50 HB -0.21 0.02 0.09 -0.04 4.32 4.18 1z5lC1 THR 50 HG23 -0.15 -0.01 -0.25 -0.04 1.22 0.77 1z5lC1 LYS 51 H -0.41 0.14 0.10 -0.55 8.42 7.70 1z5lC1 LYS 51 HA -0.39 0.26 0.71 -0.75 4.32 4.14 1z5lC1 LYS 51 HB2 -1.35 -0.12 0.07 -0.04 1.87 0.43 1z5lC1 LYS 51 HB3 -1.72 -0.07 0.10 -0.04 1.79 0.06 1z5lC1 LYS 51 HG2 -0.55 0.20 -0.32 -0.04 1.46 0.74 1z5lC1 LYS 51 HG3 -1.14 -0.04 -0.10 -0.04 1.46 0.13 1z5lC1 LYS 51 HD2 -0.13 -0.08 0.05 -0.04 1.69 1.48 1z5lC1 LYS 51 HD3 -0.25 0.09 0.18 -0.04 1.68 1.66 1z5lC1 LYS 51 HE2 -0.00 -0.06 -0.09 -0.04 2.99 2.79 1z5lC1 LYS 51 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1z5lC1 PRO 52 HA -0.18 0.11 0.62 -0.51 4.44 4.47 1z5lC1 PRO 52 HB2 0.00 0.05 0.03 -0.04 2.28 2.32 1z5lC1 PRO 52 HB3 -0.05 0.04 0.12 -0.04 2.02 2.08 1z5lC1 PRO 52 HG2 0.17 0.04 0.06 -0.04 2.03 2.26 1z5lC1 PRO 52 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1z5lC1 PRO 52 HD2 -0.24 0.13 0.24 -0.04 3.68 3.77 1z5lC1 PRO 52 HD3 -0.13 0.18 0.10 -0.04 3.65 3.75 1z5lC1 TRP 53 H -0.99 0.08 -0.36 -0.55 7.97 6.14 1z5lC1 TRP 53 HA -0.24 0.29 0.94 -0.75 4.62 4.87 1z5lC1 TRP 53 HB2 -0.17 -0.05 -0.07 -0.04 3.23 2.90 1z5lC1 TRP 53 HB3 -0.14 0.11 -0.15 -0.04 3.23 3.02 1z5lC1 TRP 53 HD1 -0.10 0.01 -0.03 -0.04 7.22 7.06 1z5lC1 TRP 53 HE1 -0.07 0.04 0.03 -0.04 10.20 10.16 1z5lC1 TRP 53 HE3 -0.17 -0.06 -0.19 -0.04 7.59 7.13 1z5lC1 TRP 53 HZ2 -0.03 0.06 -0.06 -0.04 7.44 7.36 1z5lC1 TRP 53 HZ3 -0.07 -0.03 -0.12 -0.04 7.13 6.86 1z5lC1 TRP 53 HH2 0.01 0.05 -0.11 -0.04 7.19 7.10 1z5lC1 SER 54 H -0.66 0.28 -0.24 -0.55 8.46 7.30 1z5lC1 SER 54 HA -0.39 0.08 0.34 -0.75 4.49 3.77 1z5lC1 SER 54 HB2 -0.77 -0.01 0.11 -0.04 3.95 3.24 1z5lC1 SER 54 HB3 -0.88 0.03 0.05 -0.04 3.93 3.08 1z5lC1 GLN 55 H -0.86 0.14 -0.25 -0.55 8.47 6.96 1z5lC1 GLN 55 HA -0.53 0.06 0.44 -0.75 4.36 3.58 1z5lC1 GLN 55 HB2 -1.23 -0.05 0.04 -0.04 2.15 0.87 1z5lC1 GLN 55 HB3 -0.41 0.13 -0.05 -0.04 2.02 1.64 1z5lC1 GLN 55 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 1z5lC1 GLN 55 HG3 -0.71 -0.06 0.02 -0.04 2.39 1.59 1z5lC1 GLN 55 HE21 0.07 -0.25 -0.37 -0.04 6.97 6.38 1z5lC1 GLN 55 HE22 0.10 0.25 -0.43 -0.04 7.69 7.56 1z5lC1 GLY 56 H -0.15 0.33 -0.58 -0.55 8.43 7.48 1z5lC1 GLY 56 HA2 -0.12 0.12 0.14 -0.51 4.01 3.64 1z5lC1 GLY 56 HA3 -0.28 -0.02 0.27 -0.51 4.01 3.48 1z5lC1 LYS 57 H -0.08 0.09 0.10 -0.55 8.42 7.97 1z5lC1 LYS 57 HA -0.03 0.19 0.68 -0.75 4.32 4.40 1z5lC1 LYS 57 HB2 -0.04 -0.03 0.16 -0.04 1.87 1.92 1z5lC1 LYS 57 HB3 -0.01 -0.02 0.21 -0.04 1.79 1.92 1z5lC1 LYS 57 HG2 -0.07 0.05 -0.02 -0.04 1.46 1.38 1z5lC1 LYS 57 HG3 -0.06 0.01 0.07 -0.04 1.46 1.44 1z5lC1 LYS 57 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.61 1z5lC1 LYS 57 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 1z5lC1 LYS 57 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1z5lC1 LYS 57 HE3 -0.04 0.09 0.00 -0.04 2.99 3.00 1z5lC1 LEU 58 H 0.07 0.38 -0.47 -0.55 8.37 7.81 1z5lC1 LEU 58 HA 0.10 0.08 0.71 -0.75 4.35 4.49 1z5lC1 LEU 58 HB2 0.29 0.24 0.05 -0.04 1.64 2.18 1z5lC1 LEU 58 HB3 0.24 -0.09 -0.05 -0.04 1.64 1.70 1z5lC1 LEU 58 HG 0.47 0.01 -0.01 -0.04 1.64 2.07 1z5lC1 LEU 58 HD13 0.32 -0.01 -0.08 -0.04 0.93 1.12 1z5lC1 LEU 58 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.87 1z5lC1 SER 59 H 0.09 0.08 0.15 -0.55 8.46 8.23 1z5lC1 SER 59 HA 0.06 0.20 0.55 -0.75 4.49 4.55 1z5lC1 SER 59 HB2 0.06 -0.09 0.17 -0.04 3.95 4.04 1z5lC1 SER 59 HB3 0.05 0.17 0.14 -0.04 3.93 4.25 1z5lC1 ASN 60 H 0.08 0.20 0.18 -0.55 8.53 8.45 1z5lC1 ASN 60 HA 0.22 0.17 0.56 -0.75 4.76 4.95 1z5lC1 ASN 60 HB2 0.08 -0.04 0.18 -0.04 2.88 3.06 1z5lC1 ASN 60 HB3 0.12 0.04 0.04 -0.04 2.79 2.95 1z5lC1 ASN 60 HD21 0.04 0.06 0.04 -0.04 7.03 7.13 1z5lC1 ASN 60 HD22 0.06 -0.01 0.04 -0.04 7.74 7.79 1z5lC1 GLN 61 H 0.07 0.13 0.01 -0.55 8.47 8.14 1z5lC1 GLN 61 HA 0.05 0.10 0.37 -0.75 4.36 4.12 1z5lC1 GLN 61 HB2 0.04 -0.07 0.03 -0.04 2.15 2.11 1z5lC1 GLN 61 HB3 0.02 0.08 -0.05 -0.04 2.02 2.03 1z5lC1 GLN 61 HG2 0.03 0.05 0.06 -0.04 2.40 2.49 1z5lC1 GLN 61 HG3 0.04 -0.07 0.11 -0.04 2.39 2.42 1z5lC1 GLN 61 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1z5lC1 GLN 61 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 1z5lC1 GLN 62 H 0.09 -0.04 -0.42 -0.55 8.47 7.55 1z5lC1 GLN 62 HA 0.04 0.07 0.27 -0.75 4.36 3.99 1z5lC1 GLN 62 HB2 0.11 -0.09 0.07 -0.04 2.15 2.20 1z5lC1 GLN 62 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 1z5lC1 GLN 62 HG2 0.04 -0.06 0.01 -0.04 2.40 2.34 1z5lC1 GLN 62 HG3 0.05 0.04 0.04 -0.04 2.39 2.48 1z5lC1 GLN 62 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 1z5lC1 GLN 62 HE22 0.03 0.02 0.03 -0.04 7.69 7.72 1z5lC1 TRP 63 H 0.28 0.34 -0.40 -0.55 7.97 7.65 1z5lC1 TRP 63 HA 0.03 0.07 0.47 -0.75 4.62 4.44 1z5lC1 TRP 63 HB2 0.12 0.10 0.05 -0.04 3.23 3.46 1z5lC1 TRP 63 HB3 0.09 0.00 0.25 -0.04 3.23 3.53 1z5lC1 TRP 63 HD1 0.09 -0.02 -0.02 -0.04 7.22 7.23 1z5lC1 TRP 63 HE1 -0.17 0.03 -0.05 -0.04 10.20 9.98 1z5lC1 TRP 63 HE3 0.04 0.04 -0.00 -0.04 7.59 7.63 1z5lC1 TRP 63 HZ2 -0.19 -0.00 -0.12 -0.04 7.44 7.08 1z5lC1 TRP 63 HZ3 -0.36 0.04 -0.07 -0.04 7.13 6.70 1z5lC1 TRP 63 HH2 -0.23 -0.00 -0.13 -0.04 7.19 6.79 1z5lC1 GLU 64 H 0.17 0.60 0.13 -0.55 8.60 8.96 1z5lC1 GLU 64 HA -0.25 -0.01 0.41 -0.75 4.29 3.69 1z5lC1 GLU 64 HB2 0.09 0.08 0.14 -0.04 2.09 2.35 1z5lC1 GLU 64 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1z5lC1 GLU 64 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.17 1z5lC1 GLU 64 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1z5lC1 LYS 65 H -0.06 0.50 -0.30 -0.55 8.42 8.01 1z5lC1 LYS 65 HA -0.08 0.02 0.54 -0.75 4.32 4.05 1z5lC1 LYS 65 HB2 -0.05 0.12 0.12 -0.04 1.87 2.02 1z5lC1 LYS 65 HB3 -0.06 -0.02 -0.04 -0.04 1.79 1.62 1z5lC1 LYS 65 HG2 -0.08 -0.04 0.03 -0.04 1.46 1.34 1z5lC1 LYS 65 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 1z5lC1 LYS 65 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 1z5lC1 LYS 65 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 1z5lC1 LYS 65 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1z5lC1 LYS 65 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1z5lC1 LEU 66 H -0.20 0.47 -0.13 -0.55 8.37 7.96 1z5lC1 LEU 66 HA -0.20 -0.01 0.44 -0.75 4.35 3.83 1z5lC1 LEU 66 HB2 -0.17 0.10 0.20 -0.04 1.64 1.73 1z5lC1 LEU 66 HB3 -0.52 0.16 0.20 -0.04 1.64 1.44 1z5lC1 LEU 66 HG -0.15 -0.05 -0.11 -0.04 1.64 1.28 1z5lC1 LEU 66 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.76 1z5lC1 LEU 66 HD23 -0.27 -0.00 -0.03 -0.04 0.89 0.55 1z5lC1 GLN 67 H -0.64 0.60 -0.07 -0.55 8.47 7.82 1z5lC1 GLN 67 HA -0.46 0.02 0.48 -0.75 4.36 3.65 1z5lC1 GLN 67 HB2 -1.01 -0.03 0.04 -0.04 2.15 1.11 1z5lC1 GLN 67 HB3 -0.70 0.07 0.10 -0.04 2.02 1.45 1z5lC1 GLN 67 HG2 -0.22 0.07 -0.10 -0.04 2.40 2.11 1z5lC1 GLN 67 HG3 -0.32 -0.05 -0.12 -0.04 2.39 1.86 1z5lC1 GLN 67 HE21 -0.03 -0.00 0.02 -0.04 6.97 6.92 1z5lC1 GLN 67 HE22 -0.08 0.03 0.00 -0.04 7.69 7.59 1z5lC1 HIS 68 H -0.10 0.45 -0.31 -0.55 8.41 7.90 1z5lC1 HIS 68 HA -0.08 -0.00 0.40 -0.75 4.63 4.19 1z5lC1 HIS 68 HB2 -0.10 0.09 0.19 -0.04 3.26 3.41 1z5lC1 HIS 68 HB3 -0.11 0.20 0.20 -0.04 3.20 3.45 1z5lC1 HIS 68 HD2 -0.03 0.00 0.03 -0.04 6.97 6.93 1z5lC1 HIS 68 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 1z5lC1 MET 69 H -0.08 0.48 -0.13 -0.55 8.47 8.18 1z5lC1 MET 69 HA -0.15 -0.01 0.42 -0.75 4.52 4.02 1z5lC1 MET 69 HB2 -0.33 0.30 0.16 -0.04 2.15 2.24 1z5lC1 MET 69 HB3 -0.45 -0.05 -0.06 -0.04 2.03 1.43 1z5lC1 MET 69 HG2 -0.12 -0.06 0.05 -0.04 2.63 2.46 1z5lC1 MET 69 HG3 -0.10 0.12 0.08 -0.04 2.56 2.61 1z5lC1 MET 69 HE3 -0.40 -0.00 -0.04 -0.04 2.10 1.61 1z5lC1 PHE 70 H -0.08 0.40 -0.40 -0.55 8.34 7.70 1z5lC1 PHE 70 HA 0.16 0.02 0.48 -0.75 4.62 4.53 1z5lC1 PHE 70 HB2 -0.37 0.13 0.15 -0.04 3.15 3.02 1z5lC1 PHE 70 HB3 -0.08 -0.03 -0.03 -0.04 3.06 2.87 1z5lC1 PHE 70 HD2 -0.09 0.06 -0.05 -0.04 7.28 7.15 1z5lC1 PHE 70 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.01 1z5lC1 PHE 70 HZ -0.14 -0.00 -0.08 -0.04 7.32 7.06 1z5lC1 GLN 71 H 0.03 0.52 -0.01 -0.55 8.47 8.47 1z5lC1 GLN 71 HA 0.54 0.06 0.46 -0.75 4.36 4.67 1z5lC1 GLN 71 HB2 -0.04 0.07 0.19 -0.04 2.15 2.32 1z5lC1 GLN 71 HB3 0.11 -0.03 0.07 -0.04 2.02 2.12 1z5lC1 GLN 71 HG2 0.21 0.17 0.11 -0.04 2.40 2.85 1z5lC1 GLN 71 HG3 -0.07 0.14 0.07 -0.04 2.39 2.50 1z5lC1 GLN 71 HE21 0.01 -0.09 -0.04 -0.04 6.97 6.80 1z5lC1 GLN 71 HE22 -0.04 0.05 0.04 -0.04 7.69 7.70 1z5lC1 VAL 72 H -0.10 0.53 -0.11 -0.55 8.24 8.01 1z5lC1 VAL 72 HA -0.03 0.02 0.47 -0.75 4.13 3.85 1z5lC1 VAL 72 HB -0.17 0.13 0.12 -0.04 2.12 2.17 1z5lC1 VAL 72 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.77 1z5lC1 VAL 72 HG23 -0.25 -0.00 0.02 -0.04 0.95 0.67 1z5lC1 TYR 73 H 0.16 0.46 -0.22 -0.55 8.29 8.14 1z5lC1 TYR 73 HA 0.06 -0.02 0.47 -0.75 4.56 4.31 1z5lC1 TYR 73 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 1z5lC1 TYR 73 HB3 0.05 0.12 0.22 -0.04 2.98 3.32 1z5lC1 TYR 73 HD2 0.28 0.03 -0.04 -0.04 7.15 7.39 1z5lC1 TYR 73 HE2 0.19 -0.01 -0.11 -0.04 6.85 6.88 1z5lC1 ARG 74 H 0.20 0.68 -0.13 -0.55 8.46 8.65 1z5lC1 ARG 74 HA -0.42 -0.03 0.37 -0.75 4.34 3.51 1z5lC1 ARG 74 HB2 0.07 0.09 0.10 -0.04 1.90 2.12 1z5lC1 ARG 74 HB3 -0.05 0.09 0.11 -0.04 1.80 1.91 1z5lC1 ARG 74 HG2 -0.30 -0.04 -0.14 -0.04 1.67 1.14 1z5lC1 ARG 74 HG3 -0.40 -0.08 -0.03 -0.04 1.67 1.12 1z5lC1 ARG 74 HD2 -0.72 -0.01 -0.05 -0.04 3.22 2.41 1z5lC1 ARG 74 HD3 -1.71 -0.03 -0.10 -0.04 3.22 1.33 1z5lC1 VAL 75 H -0.01 0.47 -0.09 -0.55 8.24 8.06 1z5lC1 VAL 75 HA -0.04 0.06 0.68 -0.75 4.13 4.08 1z5lC1 VAL 75 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 1z5lC1 VAL 75 HG13 -0.00 0.02 0.10 -0.04 0.97 1.05 1z5lC1 VAL 75 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1z5lC1 SER 76 H -0.00 0.57 -0.12 -0.55 8.46 8.36 1z5lC1 SER 76 HA 0.01 -0.01 0.43 -0.75 4.49 4.16 1z5lC1 SER 76 HB2 0.07 0.09 0.16 -0.04 3.95 4.23 1z5lC1 SER 76 HB3 0.06 -0.08 0.02 -0.04 3.93 3.88 1z5lC1 PHE 77 H -0.03 0.74 -0.13 -0.55 8.34 8.36 1z5lC1 PHE 77 HA -0.04 -0.03 0.38 -0.75 4.62 4.18 1z5lC1 PHE 77 HB2 -0.50 -0.01 0.04 -0.04 3.15 2.64 1z5lC1 PHE 77 HB3 -0.42 0.14 0.10 -0.04 3.06 2.84 1z5lC1 PHE 77 HD2 0.06 0.03 -0.17 -0.04 7.28 7.16 1z5lC1 PHE 77 HE2 0.19 -0.01 -0.13 -0.04 7.38 7.39 1z5lC1 PHE 77 HZ 0.21 -0.01 -0.14 -0.04 7.32 7.34 1z5lC1 THR 78 H 0.10 0.43 -0.24 -0.55 8.28 8.02 1z5lC1 THR 78 HA 0.21 -0.01 0.37 -0.75 4.39 4.21 1z5lC1 THR 78 HB 0.02 0.15 0.16 -0.04 4.32 4.61 1z5lC1 THR 78 HG23 0.08 -0.02 -0.11 -0.04 1.22 1.13 1z5lC1 ARG 79 H -0.00 0.51 -0.11 -0.55 8.46 8.30 1z5lC1 ARG 79 HA -0.00 0.03 0.33 -0.75 4.34 3.95 1z5lC1 ARG 79 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.86 1z5lC1 ARG 79 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.84 1z5lC1 ARG 79 HG2 -0.01 0.05 0.07 -0.04 1.67 1.74 1z5lC1 ARG 79 HG3 -0.02 0.16 0.13 -0.04 1.67 1.90 1z5lC1 ARG 79 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1z5lC1 ARG 79 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1z5lC1 ASP 80 H -0.08 0.66 -0.10 -0.55 8.40 8.34 1z5lC1 ASP 80 HA -0.08 -0.00 0.43 -0.75 4.63 4.22 1z5lC1 ASP 80 HB2 -0.14 0.08 0.14 -0.04 2.71 2.75 1z5lC1 ASP 80 HB3 -0.12 -0.06 -0.02 -0.04 2.70 2.46 1z5lC1 ILE 81 H -0.35 0.64 -0.08 -0.55 8.25 7.91 1z5lC1 ILE 81 HA -0.28 -0.02 0.42 -0.75 4.18 3.54 1z5lC1 ILE 81 HB -0.57 0.11 0.04 -0.04 1.89 1.44 1z5lC1 ILE 81 HG12 -1.11 0.30 0.07 -0.04 1.49 0.70 1z5lC1 ILE 81 HG13 -0.81 -0.05 -0.07 -0.04 1.21 0.23 1z5lC1 ILE 81 HG23 -0.69 -0.02 -0.16 -0.04 0.93 0.03 1z5lC1 ILE 81 HD13 -0.36 -0.03 -0.08 -0.04 0.88 0.37 1z5lC1 GLN 82 H -0.15 0.45 -0.23 -0.55 8.47 8.00 1z5lC1 GLN 82 HA -0.09 0.02 0.40 -0.75 4.36 3.93 1z5lC1 GLN 82 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 1z5lC1 GLN 82 HB3 0.03 -0.04 0.07 -0.04 2.02 2.05 1z5lC1 GLN 82 HG2 0.02 -0.12 0.02 -0.04 2.40 2.28 1z5lC1 GLN 82 HG3 0.06 0.31 0.11 -0.04 2.39 2.83 1z5lC1 GLN 82 HE21 0.16 0.01 -0.14 -0.04 6.97 6.97 1z5lC1 GLN 82 HE22 0.19 -0.06 -0.06 -0.04 7.69 7.72 1z5lC1 GLU 83 H -0.07 0.37 -0.23 -0.55 8.60 8.12 1z5lC1 GLU 83 HA -0.03 0.04 0.58 -0.75 4.29 4.13 1z5lC1 GLU 83 HB2 -0.05 0.15 0.22 -0.04 2.09 2.37 1z5lC1 GLU 83 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.84 1z5lC1 GLU 83 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 1z5lC1 GLU 83 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 1z5lC1 LEU 84 H -0.09 0.71 0.11 -0.55 8.37 8.56 1z5lC1 LEU 84 HA -0.02 0.02 0.46 -0.75 4.35 4.05 1z5lC1 LEU 84 HB2 -0.11 0.03 0.08 -0.04 1.64 1.60 1z5lC1 LEU 84 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1z5lC1 LEU 84 HG -0.10 0.17 0.03 -0.04 1.64 1.70 1z5lC1 LEU 84 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 1z5lC1 LEU 84 HD23 -0.05 -0.03 0.00 -0.04 0.89 0.77 1z5lC1 VAL 85 H -0.08 0.66 -0.28 -0.55 8.24 7.99 1z5lC1 VAL 85 HA -0.01 -0.02 0.40 -0.75 4.13 3.74 1z5lC1 VAL 85 HB -0.12 0.26 0.13 -0.04 2.12 2.36 1z5lC1 VAL 85 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.59 1z5lC1 VAL 85 HG23 -0.06 -0.04 -0.04 -0.04 0.95 0.77 1z5lC1 LYS 86 H -0.04 0.36 -0.39 -0.55 8.42 7.79 1z5lC1 LYS 86 HA -0.08 0.00 0.43 -0.75 4.32 3.92 1z5lC1 LYS 86 HB2 -0.02 0.13 0.10 -0.04 1.87 2.04 1z5lC1 LYS 86 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 1z5lC1 LYS 86 HG2 -0.01 -0.08 0.08 -0.04 1.46 1.41 1z5lC1 LYS 86 HG3 -0.02 0.21 0.15 -0.04 1.46 1.77 1z5lC1 LYS 86 HD2 -0.01 0.02 0.08 -0.04 1.69 1.74 1z5lC1 LYS 86 HD3 -0.01 -0.07 0.05 -0.04 1.68 1.61 1z5lC1 LYS 86 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1z5lC1 LYS 86 HE3 -0.00 0.11 0.02 -0.04 2.99 3.08 1z5lC1 MET 87 H -0.01 0.39 -0.39 -0.55 8.47 7.92 1z5lC1 MET 87 HA -0.01 0.05 0.43 -0.75 4.52 4.23 1z5lC1 MET 87 HB2 0.17 0.14 0.08 -0.04 2.15 2.49 1z5lC1 MET 87 HB3 0.11 -0.09 0.15 -0.04 2.03 2.15 1z5lC1 MET 87 HG2 0.02 -0.05 -0.01 -0.04 2.63 2.54 1z5lC1 MET 87 HG3 0.01 0.05 0.04 -0.04 2.56 2.62 1z5lC1 MET 87 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 1z5lC1 MET 88 H -0.29 0.34 -0.63 -0.55 8.47 7.34 1z5lC1 MET 88 HA -1.77 -0.13 0.31 -0.75 4.52 2.18 1z5lC1 MET 88 HB2 -0.70 0.27 0.17 -0.04 2.15 1.85 1z5lC1 MET 88 HB3 -0.57 0.04 -0.06 -0.04 2.03 1.40 1z5lC1 MET 88 HG2 -1.21 -0.06 0.01 -0.04 2.63 1.33 1z5lC1 MET 88 HG3 -2.44 -0.11 0.04 -0.04 2.56 0.01 1z5lC1 MET 88 HE3 -0.21 -0.01 0.00 -0.04 2.10 1.85 1z5lC1 SER 89 H -1.54 -0.08 0.09 -0.55 8.46 6.39 1z5lC1 SER 89 HA -0.16 0.10 0.31 -0.75 4.49 3.97 1z5lC1 SER 89 HB2 -0.26 -0.13 0.16 -0.04 3.95 3.68 1z5lC1 SER 89 HB3 -0.18 0.01 0.11 -0.04 3.93 3.83 1z5lC1 PRO 90 HA -0.07 -0.02 0.25 -0.51 4.44 4.09 1z5lC1 PRO 90 HB2 -0.09 -0.08 0.25 -0.04 2.28 2.32 1z5lC1 PRO 90 HB3 -0.06 -0.00 0.15 -0.04 2.02 2.07 1z5lC1 PRO 90 HG2 -0.06 0.03 0.06 -0.04 2.03 2.03 1z5lC1 PRO 90 HG3 -0.04 0.01 0.12 -0.04 2.03 2.08 1z5lC1 PRO 90 HD2 -0.08 0.03 0.15 -0.04 3.68 3.74 1z5lC1 PRO 90 HD3 -0.05 0.08 0.21 -0.04 3.65 3.85 1z5lC1 LYS 91 H -0.12 -0.03 0.25 -0.55 8.42 7.97 1z5lC1 LYS 91 HA -0.12 0.17 0.83 -0.75 4.32 4.45 1z5lC1 LYS 91 HB2 -0.10 -0.04 -0.02 -0.04 1.87 1.67 1z5lC1 LYS 91 HB3 -0.08 -0.02 0.16 -0.04 1.79 1.82 1z5lC1 LYS 91 HG2 -0.07 -0.15 -0.61 -0.04 1.46 0.58 1z5lC1 LYS 91 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 1z5lC1 LYS 91 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1z5lC1 LYS 91 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.60 1z5lC1 LYS 91 HE2 -0.04 0.07 -0.12 -0.04 2.99 2.85 1z5lC1 LYS 91 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.82 1z5lC1 GLU 92 H -0.13 0.11 0.09 -0.55 8.60 8.12 1z5lC1 GLU 92 HA -0.32 0.16 0.57 -0.75 4.29 3.94 1z5lC1 GLU 92 HB2 -0.16 0.15 0.16 -0.04 2.09 2.20 1z5lC1 GLU 92 HB3 -0.10 -0.11 0.21 -0.04 1.99 1.95 1z5lC1 GLU 92 HG2 -0.37 -0.05 -0.05 -0.04 2.34 1.83 1z5lC1 GLU 92 HG3 -0.23 0.13 -0.19 -0.04 2.34 2.00 1z5lC1 ASP 93 H -0.23 0.46 -0.09 -0.55 8.40 7.99 1z5lC1 ASP 93 HA -0.08 -0.02 0.37 -0.75 4.63 4.14 1z5lC1 ASP 93 HB2 -0.11 0.04 0.08 -0.04 2.71 2.69 1z5lC1 ASP 93 HB3 -0.05 0.01 -0.03 -0.04 2.70 2.59 1z5lC1 TYR 94 H 0.08 -0.02 0.10 -0.55 8.29 7.90 1z5lC1 TYR 94 HA 0.01 0.37 0.78 -0.75 4.56 4.96 1z5lC1 TYR 94 HB2 -0.00 -0.11 0.18 -0.04 3.06 3.08 1z5lC1 TYR 94 HB3 0.02 0.20 0.29 -0.04 2.98 3.44 1z5lC1 TYR 94 HD2 0.04 0.04 -0.13 -0.04 7.15 7.06 1z5lC1 TYR 94 HE2 0.05 -0.03 -0.16 -0.04 6.85 6.66 1z5lC1 PRO 95 HA 0.19 0.11 0.43 -0.51 4.44 4.66 1z5lC1 PRO 95 HB2 0.04 0.03 0.22 -0.04 2.28 2.53 1z5lC1 PRO 95 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 1z5lC1 PRO 95 HG2 0.03 0.02 0.03 -0.04 2.03 2.07 1z5lC1 PRO 95 HG3 0.00 -0.01 0.12 -0.04 2.03 2.10 1z5lC1 PRO 95 HD2 0.10 0.00 0.05 -0.04 3.68 3.80 1z5lC1 PRO 95 HD3 0.09 0.25 0.31 -0.04 3.65 4.26 1z5lC1 ILE 96 H 0.29 0.72 0.22 -0.55 8.25 8.93 1z5lC1 ILE 96 HA -0.06 0.21 1.03 -0.75 4.18 4.61 1z5lC1 ILE 96 HB 0.31 -0.03 0.05 -0.04 1.89 2.18 1z5lC1 ILE 96 HG12 -0.07 -0.05 0.01 -0.04 1.49 1.35 1z5lC1 ILE 96 HG13 -0.02 0.23 -0.59 -0.04 1.21 0.79 1z5lC1 ILE 96 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.74 1z5lC1 ILE 96 HD13 -0.24 0.00 -0.15 -0.04 0.88 0.46 1z5lC1 GLU 97 H -0.14 0.19 0.21 -0.55 8.60 8.31 1z5lC1 GLU 97 HA 0.14 0.34 1.08 -0.75 4.29 5.09 1z5lC1 GLU 97 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1z5lC1 GLU 97 HB3 0.01 -0.14 0.07 -0.04 1.99 1.89 1z5lC1 GLU 97 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.28 1z5lC1 GLU 97 HG3 0.07 0.06 -0.02 -0.04 2.34 2.42 1z5lC1 ILE 98 H 0.23 0.87 0.41 -0.55 8.25 9.21 1z5lC1 ILE 98 HA 0.23 0.29 1.18 -0.75 4.18 5.13 1z5lC1 ILE 98 HB 0.53 -0.04 0.06 -0.04 1.89 2.40 1z5lC1 ILE 98 HG12 0.42 0.08 0.06 -0.04 1.49 2.01 1z5lC1 ILE 98 HG13 0.36 -0.06 -0.32 -0.04 1.21 1.14 1z5lC1 ILE 98 HG23 0.45 0.01 -0.16 -0.04 0.93 1.19 1z5lC1 ILE 98 HD13 0.30 -0.00 -0.09 -0.04 0.88 1.05 1z5lC1 GLN 99 H 0.22 0.65 0.35 -0.55 8.47 9.15 1z5lC1 GLN 99 HA 0.14 0.36 1.18 -0.75 4.36 5.29 1z5lC1 GLN 99 HB2 0.15 -0.11 0.08 -0.04 2.15 2.23 1z5lC1 GLN 99 HB3 0.14 0.05 -0.03 -0.04 2.02 2.15 1z5lC1 GLN 99 HG2 0.11 0.08 0.02 -0.04 2.40 2.56 1z5lC1 GLN 99 HG3 0.12 -0.07 -0.36 -0.04 2.39 2.04 1z5lC1 GLN 99 HE21 0.08 0.02 -0.08 -0.04 6.97 6.95 1z5lC1 GLN 99 HE22 0.09 0.04 -0.08 -0.04 7.69 7.71 1z5lC1 LEU 100 H 0.13 0.55 0.37 -0.55 8.37 8.88 1z5lC1 LEU 100 HA 0.23 0.33 1.13 -0.75 4.35 5.29 1z5lC1 LEU 100 HB2 0.10 -0.07 0.12 -0.04 1.64 1.74 1z5lC1 LEU 100 HB3 0.16 0.01 -0.06 -0.04 1.64 1.71 1z5lC1 LEU 100 HG 0.28 0.07 -0.03 -0.04 1.64 1.92 1z5lC1 LEU 100 HD13 0.23 0.01 -0.40 -0.04 0.93 0.73 1z5lC1 LEU 100 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 1z5lC1 SER 101 H 0.25 0.59 0.28 -0.55 8.46 9.03 1z5lC1 SER 101 HA 0.19 0.42 1.01 -0.75 4.49 5.35 1z5lC1 SER 101 HB2 0.21 -0.00 -0.07 -0.04 3.95 4.04 1z5lC1 SER 101 HB3 0.32 -0.07 0.12 -0.04 3.93 4.25 1z5lC1 ALA 102 H 0.02 0.62 0.36 -0.55 8.40 8.86 1z5lC1 ALA 102 HA -0.41 0.31 1.06 -0.75 4.34 4.55 1z5lC1 ALA 102 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.36 1z5lC1 GLY 103 H -0.81 0.64 0.44 -0.55 8.43 8.15 1z5lC1 GLY 103 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 1z5lC1 GLY 103 HA3 -0.24 0.32 0.86 -0.51 4.01 4.44 1z5lC1 CYS 104 H 0.27 0.51 0.34 -0.55 8.50 9.07 1z5lC1 CYS 104 HA 0.24 0.23 0.83 -0.75 4.58 5.12 1z5lC1 CYS 104 HB2 0.08 0.05 -0.20 -0.04 2.97 2.86 1z5lC1 CYS 104 HB3 0.08 0.10 -0.14 -0.04 2.97 2.96 1z5lC1 GLU 105 H 0.16 0.53 0.29 -0.55 8.60 9.04 1z5lC1 GLU 105 HA 0.07 0.02 0.89 -0.75 4.29 4.52 1z5lC1 GLU 105 HB2 -0.14 -0.02 0.24 -0.04 2.09 2.14 1z5lC1 GLU 105 HB3 -0.20 0.07 -0.02 -0.04 1.99 1.79 1z5lC1 GLU 105 HG2 0.08 -0.03 -0.02 -0.04 2.34 2.33 1z5lC1 GLU 105 HG3 0.21 -0.03 -0.01 -0.04 2.34 2.47 1z5lC1 MET 106 H -0.03 0.93 0.34 -0.55 8.47 9.16 1z5lC1 MET 106 HA -0.17 0.05 0.54 -0.75 4.52 4.19 1z5lC1 MET 106 HB2 0.05 0.03 0.09 -0.04 2.15 2.28 1z5lC1 MET 106 HB3 -0.00 -0.03 -0.09 -0.04 2.03 1.87 1z5lC1 MET 106 HG2 0.04 0.04 -0.02 -0.04 2.63 2.65 1z5lC1 MET 106 HG3 -0.00 -0.00 -0.09 -0.04 2.56 2.42 1z5lC1 MET 106 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.95 1z5lC1 TYR 107 H 0.00 0.16 -1.58 -0.55 8.29 6.32 1z5lC1 TYR 107 HA 0.07 0.34 0.74 -0.75 4.56 4.96 1z5lC1 TYR 107 HB2 0.05 0.03 -0.21 -0.04 3.06 2.88 1z5lC1 TYR 107 HB3 0.04 -0.02 0.09 -0.04 2.98 3.05 1z5lC1 TYR 107 HD2 0.05 0.13 0.01 -0.04 7.15 7.30 1z5lC1 TYR 107 HE2 0.06 -0.05 -0.08 -0.04 6.85 6.75 1z5lC1 SER 112 HA 0.03 0.14 0.38 -0.75 4.49 4.29 1z5lC1 SER 112 HB2 0.04 -0.05 -0.10 -0.04 3.95 3.80 1z5lC1 SER 112 HB3 -0.02 -0.09 -0.03 -0.04 3.93 3.75 1z5lC1 GLU 113 H 0.12 0.35 0.21 -0.55 8.60 8.73 1z5lC1 GLU 113 HA 0.16 0.04 0.72 -0.75 4.29 4.46 1z5lC1 GLU 113 HB2 0.41 -0.02 0.11 -0.04 2.09 2.56 1z5lC1 GLU 113 HB3 0.26 0.01 0.05 -0.04 1.99 2.27 1z5lC1 GLU 113 HG2 0.18 -0.03 0.05 -0.04 2.34 2.49 1z5lC1 GLU 113 HG3 0.24 0.24 -0.27 -0.04 2.34 2.50 1z5lC1 SER 114 H 0.13 0.13 0.18 -0.55 8.46 8.34 1z5lC1 SER 114 HA 0.16 0.19 0.98 -0.75 4.49 5.07 1z5lC1 SER 114 HB2 0.04 -0.10 0.05 -0.04 3.95 3.90 1z5lC1 SER 114 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.04 1z5lC1 PHE 115 H -0.22 0.57 0.39 -0.55 8.34 8.52 1z5lC1 PHE 115 HA 0.02 0.13 0.78 -0.75 4.62 4.79 1z5lC1 PHE 115 HB2 -0.33 -0.02 0.02 -0.04 3.15 2.79 1z5lC1 PHE 115 HB3 0.04 0.10 -0.28 -0.04 3.06 2.89 1z5lC1 PHE 115 HD2 -0.01 0.06 -0.24 -0.04 7.28 7.06 1z5lC1 PHE 115 HE2 0.09 -0.02 -0.34 -0.04 7.38 7.06 1z5lC1 PHE 115 HZ 0.07 0.05 -0.20 -0.04 7.32 7.20 1z5lC1 LEU 116 H -0.00 0.28 0.15 -0.55 8.37 8.25 1z5lC1 LEU 116 HA 0.02 0.19 0.79 -0.75 4.35 4.59 1z5lC1 LEU 116 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.50 1z5lC1 LEU 116 HB3 0.16 -0.16 0.22 -0.04 1.64 1.82 1z5lC1 LEU 116 HG 0.03 0.02 0.06 -0.04 1.64 1.71 1z5lC1 LEU 116 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1z5lC1 LEU 116 HD23 0.38 0.01 -0.20 -0.04 0.89 1.04 1z5lC1 HIS 117 H 0.28 0.69 0.33 -0.55 8.41 9.16 1z5lC1 HIS 117 HA 0.41 0.25 1.19 -0.75 4.63 5.72 1z5lC1 HIS 117 HB2 0.16 0.01 0.13 -0.04 3.26 3.52 1z5lC1 HIS 117 HB3 0.04 0.01 0.07 -0.04 3.20 3.27 1z5lC1 HIS 117 HD2 -0.05 0.01 -0.05 -0.04 6.97 6.84 1z5lC1 HIS 117 HE1 0.16 0.03 -0.02 -0.04 7.75 7.88 1z5lC1 VAL 118 H 0.56 0.68 0.44 -0.55 8.24 9.37 1z5lC1 VAL 118 HA 0.31 0.33 1.18 -0.75 4.13 5.20 1z5lC1 VAL 118 HB 0.28 -0.09 0.07 -0.04 2.12 2.34 1z5lC1 VAL 118 HG13 0.24 0.00 -0.13 -0.04 0.97 1.04 1z5lC1 VAL 118 HG23 0.37 -0.01 -0.30 -0.04 0.95 0.97 1z5lC1 ALA 119 H 0.25 0.75 0.39 -0.55 8.40 9.24 1z5lC1 ALA 119 HA 0.24 0.22 1.08 -0.75 4.34 5.13 1z5lC1 ALA 119 HB3 0.19 -0.03 -0.31 -0.04 1.41 1.21 1z5lC1 PHE 120 H 0.27 0.74 0.31 -0.55 8.34 9.11 1z5lC1 PHE 120 HA 0.14 0.23 0.93 -0.75 4.62 5.17 1z5lC1 PHE 120 HB2 0.09 -0.03 -0.04 -0.04 3.15 3.13 1z5lC1 PHE 120 HB3 0.09 0.03 0.16 -0.04 3.06 3.29 1z5lC1 PHE 120 HD2 0.16 -0.01 -0.05 -0.04 7.28 7.33 1z5lC1 PHE 120 HE2 0.18 0.01 -0.03 -0.04 7.38 7.49 1z5lC1 PHE 120 HZ 0.07 0.09 -0.00 -0.04 7.32 7.44 1z5lC1 GLN 121 H -0.31 0.54 0.33 -0.55 8.47 8.49 1z5lC1 GLN 121 HA -0.13 0.01 0.41 -0.75 4.36 3.90 1z5lC1 GLN 121 HB2 0.03 0.11 0.19 -0.04 2.15 2.44 1z5lC1 GLN 121 HB3 -0.04 0.01 0.25 -0.04 2.02 2.20 1z5lC1 GLN 121 HG2 -1.01 -0.09 -0.09 -0.04 2.40 1.18 1z5lC1 GLN 121 HG3 -0.07 0.04 0.04 -0.04 2.39 2.36 1z5lC1 GLN 121 HE21 -0.10 0.57 0.28 -0.04 6.97 7.67 1z5lC1 GLN 121 HE22 -0.08 -0.06 0.10 -0.04 7.69 7.61 1z5lC1 GLY 122 H 0.05 0.08 -0.26 -0.55 8.43 7.75 1z5lC1 GLY 122 HA2 0.07 -0.02 0.19 -0.51 4.01 3.73 1z5lC1 GLY 122 HA3 0.05 0.12 0.43 -0.51 4.01 4.10 1z5lC1 LYS 123 H 0.13 0.39 -0.45 -0.55 8.42 7.93 1z5lC1 LYS 123 HA 0.11 0.19 1.03 -0.75 4.32 4.89 1z5lC1 LYS 123 HB2 0.10 0.05 -0.09 -0.04 1.87 1.89 1z5lC1 LYS 123 HB3 0.12 0.02 -0.01 -0.04 1.79 1.88 1z5lC1 LYS 123 HG2 0.09 0.08 -0.02 -0.04 1.46 1.56 1z5lC1 LYS 123 HG3 0.08 -0.02 0.05 -0.04 1.46 1.53 1z5lC1 LYS 123 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 1z5lC1 LYS 123 HD3 0.07 0.01 -0.04 -0.04 1.68 1.68 1z5lC1 LYS 123 HE2 0.04 0.06 -0.02 -0.04 2.99 3.03 1z5lC1 LYS 123 HE3 0.04 -0.05 0.00 -0.04 2.99 2.95 1z5lC1 TYR 124 H 0.20 0.17 0.14 -0.55 8.29 8.25 1z5lC1 TYR 124 HA 0.08 0.10 0.56 -0.75 4.56 4.55 1z5lC1 TYR 124 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 1z5lC1 TYR 124 HB3 -0.01 0.01 0.17 -0.04 2.98 3.12 1z5lC1 TYR 124 HD2 -0.00 0.04 0.02 -0.04 7.15 7.17 1z5lC1 TYR 124 HE2 0.00 0.05 -0.01 -0.04 6.85 6.86 1z5lC1 VAL 125 H 0.11 0.48 0.57 -0.55 8.24 8.85 1z5lC1 VAL 125 HA -0.17 0.18 0.96 -0.75 4.13 4.34 1z5lC1 VAL 125 HB -0.14 -0.06 0.10 -0.04 2.12 1.98 1z5lC1 VAL 125 HG13 0.05 0.05 -0.10 -0.04 0.97 0.93 1z5lC1 VAL 125 HG23 0.06 0.00 0.01 -0.04 0.95 0.99 1z5lC1 VAL 126 H 0.07 0.39 0.40 -0.55 8.24 8.56 1z5lC1 VAL 126 HA 0.02 0.29 1.03 -0.75 4.13 4.71 1z5lC1 VAL 126 HB 0.12 -0.06 -0.02 -0.04 2.12 2.11 1z5lC1 VAL 126 HG13 0.28 -0.01 -0.19 -0.04 0.97 1.01 1z5lC1 VAL 126 HG23 -0.08 -0.01 -0.26 -0.04 0.95 0.57 1z5lC1 ARG 127 H 0.25 0.58 0.34 -0.55 8.46 9.08 1z5lC1 ARG 127 HA 0.54 0.25 0.88 -0.75 4.34 5.26 1z5lC1 ARG 127 HB2 0.57 0.05 0.12 -0.04 1.90 2.59 1z5lC1 ARG 127 HB3 0.37 -0.06 -0.11 -0.04 1.80 1.97 1z5lC1 ARG 127 HG2 0.22 -0.07 -0.07 -0.04 1.67 1.71 1z5lC1 ARG 127 HG3 0.35 0.11 -0.58 -0.04 1.67 1.51 1z5lC1 ARG 127 HD2 -0.01 0.01 -0.13 -0.04 3.22 3.05 1z5lC1 ARG 127 HD3 -0.05 -0.02 -0.12 -0.04 3.22 2.99 1z5lC1 PHE 128 H 0.39 0.41 0.26 -0.55 8.34 8.86 1z5lC1 PHE 128 HA -0.15 0.12 0.79 -0.75 4.62 4.62 1z5lC1 PHE 128 HB2 -0.81 -0.02 0.01 -0.04 3.15 2.28 1z5lC1 PHE 128 HB3 -0.22 -0.02 0.04 -0.04 3.06 2.81 1z5lC1 PHE 128 HD2 -1.58 -0.03 -0.31 -0.04 7.28 5.32 1z5lC1 PHE 128 HE2 -0.46 0.11 -0.28 -0.04 7.38 6.70 1z5lC1 PHE 128 HZ -0.25 0.13 -0.23 -0.04 7.32 6.94 1z5lC1 TRP 129 H -0.45 0.78 0.11 -0.55 7.97 7.85 1z5lC1 TRP 129 HA 0.00 0.12 0.85 -0.75 4.62 4.84 1z5lC1 TRP 129 HB2 0.04 0.04 -0.27 -0.04 3.23 3.00 1z5lC1 TRP 129 HB3 -0.08 0.03 0.03 -0.04 3.23 3.18 1z5lC1 TRP 129 HD1 -0.03 -0.01 -0.05 -0.04 7.22 7.09 1z5lC1 TRP 129 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 1z5lC1 TRP 129 HE3 0.10 0.09 0.11 -0.04 7.59 7.84 1z5lC1 TRP 129 HZ2 0.04 -0.01 -0.01 -0.04 7.44 7.41 1z5lC1 TRP 129 HZ3 0.11 0.05 0.05 -0.04 7.13 7.29 1z5lC1 TRP 129 HH2 0.07 0.01 0.01 -0.04 7.19 7.23 1z5lC1 GLY 130 H -0.35 0.20 0.02 -0.55 8.43 7.76 1z5lC1 GLY 130 HA2 -0.37 0.05 0.38 -0.51 4.01 3.56 1z5lC1 GLY 130 HA3 -0.47 0.07 0.54 -0.51 4.01 3.65 1z5lC1 THR 131 H -0.29 0.28 0.28 -0.55 8.28 8.01 1z5lC1 THR 131 HA -0.03 0.20 0.86 -0.75 4.39 4.67 1z5lC1 THR 131 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 1z5lC1 THR 131 HG23 -0.09 0.01 -0.13 -0.04 1.22 0.98 1z5lC1 SER 132 H -0.64 0.33 0.07 -0.55 8.46 7.67 1z5lC1 SER 132 HA -0.53 0.11 0.57 -0.75 4.49 3.88 1z5lC1 SER 132 HB2 -0.04 0.05 0.17 -0.04 3.95 4.09 1z5lC1 SER 132 HB3 -0.10 0.08 -0.06 -0.04 3.93 3.80 1z5lC1 TRP 133 H -0.01 0.13 0.14 -0.55 7.97 7.69 1z5lC1 TRP 133 HA -0.01 0.18 0.88 -0.75 4.62 4.92 1z5lC1 TRP 133 HB2 0.03 0.04 0.05 -0.04 3.23 3.31 1z5lC1 TRP 133 HB3 0.08 0.02 0.01 -0.04 3.23 3.29 1z5lC1 TRP 133 HD1 0.12 0.03 -0.14 -0.04 7.22 7.19 1z5lC1 TRP 133 HE1 0.21 0.03 -0.13 -0.04 10.20 10.28 1z5lC1 TRP 133 HE3 0.25 0.07 -0.31 -0.04 7.59 7.56 1z5lC1 TRP 133 HZ2 0.12 -0.01 -0.11 -0.04 7.44 7.41 1z5lC1 TRP 133 HZ3 0.24 0.00 -0.22 -0.04 7.13 7.12 1z5lC1 TRP 133 HH2 0.13 -0.01 -0.12 -0.04 7.19 7.15 1z5lC1 GLN 134 H 0.26 0.62 0.37 -0.55 8.47 9.17 1z5lC1 GLN 134 HA 0.08 0.06 0.57 -0.75 4.36 4.32 1z5lC1 GLN 134 HB2 0.03 0.10 0.05 -0.04 2.15 2.28 1z5lC1 GLN 134 HB3 0.06 0.07 -0.01 -0.04 2.02 2.10 1z5lC1 GLN 134 HG2 0.13 0.00 -0.18 -0.04 2.40 2.31 1z5lC1 GLN 134 HG3 0.09 -0.03 -0.04 -0.04 2.39 2.37 1z5lC1 GLN 134 HE21 0.20 -0.04 -0.03 -0.04 6.97 7.06 1z5lC1 GLN 134 HE22 0.12 0.02 -0.07 -0.04 7.69 7.72 1z5lC1 THR 135 H -0.01 0.08 0.12 -0.55 8.28 7.92 1z5lC1 THR 135 HA -0.07 0.21 0.77 -0.75 4.39 4.54 1z5lC1 THR 135 HB -0.13 0.11 0.08 -0.04 4.32 4.34 1z5lC1 THR 135 HG23 -0.13 -0.02 -0.08 -0.04 1.22 0.95 1z5lC1 VAL 136 H -0.17 0.50 0.28 -0.55 8.24 8.29 1z5lC1 VAL 136 HA -0.16 0.14 0.70 -0.75 4.13 4.06 1z5lC1 VAL 136 HB -0.45 0.00 -0.16 -0.04 2.12 1.47 1z5lC1 VAL 136 HG13 -0.34 0.01 -0.15 -0.04 0.97 0.45 1z5lC1 VAL 136 HG23 -0.54 -0.01 -0.19 -0.04 0.95 0.17 1z5lC1 PRO 137 HA -0.06 -0.01 0.42 -0.51 4.44 4.28 1z5lC1 PRO 137 HB2 -0.05 0.03 0.08 -0.04 2.28 2.30 1z5lC1 PRO 137 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1z5lC1 PRO 137 HG2 -0.06 0.03 0.08 -0.04 2.03 2.05 1z5lC1 PRO 137 HG3 -0.06 0.04 0.09 -0.04 2.03 2.05 1z5lC1 PRO 137 HD2 -0.11 0.10 0.17 -0.04 3.68 3.80 1z5lC1 PRO 137 HD3 -0.11 0.16 0.20 -0.04 3.65 3.86 1z5lC1 GLY 138 H -0.05 0.10 0.19 -0.55 8.43 8.13 1z5lC1 GLY 138 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 1z5lC1 GLY 138 HA3 -0.03 0.11 0.60 -0.51 4.01 4.19 1z5lC1 ALA 139 H -0.09 0.49 -0.29 -0.55 8.40 7.96 1z5lC1 ALA 139 HA -0.07 0.08 0.58 -0.75 4.34 4.17 1z5lC1 ALA 139 HB3 -0.16 -0.03 0.18 -0.04 1.41 1.36 1z5lC1 PRO 140 HA 0.02 0.06 0.48 -0.51 4.44 4.48 1z5lC1 PRO 140 HB2 -0.54 -0.08 0.08 -0.04 2.28 1.70 1z5lC1 PRO 140 HB3 0.33 0.03 0.14 -0.04 2.02 2.48 1z5lC1 PRO 140 HG2 0.16 0.05 0.10 -0.04 2.03 2.30 1z5lC1 PRO 140 HG3 0.15 0.10 0.13 -0.04 2.03 2.37 1z5lC1 PRO 140 HD2 -0.20 0.05 0.22 -0.04 3.68 3.71 1z5lC1 PRO 140 HD3 -0.01 0.23 0.27 -0.04 3.65 4.09 1z5lC1 SER 141 H 0.02 0.18 0.22 -0.55 8.46 8.33 1z5lC1 SER 141 HA -0.10 0.12 0.43 -0.75 4.49 4.20 1z5lC1 SER 141 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1z5lC1 SER 141 HB3 -0.02 0.05 0.14 -0.04 3.93 4.06 1z5lC1 TRP 142 H 0.15 0.08 -0.29 -0.55 7.97 7.36 1z5lC1 TRP 142 HA -0.06 0.12 0.50 -0.75 4.62 4.43 1z5lC1 TRP 142 HB2 -0.07 0.27 0.13 -0.04 3.23 3.52 1z5lC1 TRP 142 HB3 -0.06 -0.05 0.11 -0.04 3.23 3.20 1z5lC1 TRP 142 HD1 -0.06 -0.06 0.03 -0.04 7.22 7.09 1z5lC1 TRP 142 HE1 -0.10 0.05 0.01 -0.04 10.20 10.12 1z5lC1 TRP 142 HE3 -0.13 0.14 -0.31 -0.04 7.59 7.24 1z5lC1 TRP 142 HZ2 -0.99 0.01 -0.03 -0.04 7.44 6.39 1z5lC1 TRP 142 HZ3 -0.21 0.11 -0.18 -0.04 7.13 6.81 1z5lC1 TRP 142 HH2 -0.57 -0.00 -0.09 -0.04 7.19 6.49 1z5lC1 LEU 143 H -0.64 0.40 -0.49 -0.55 8.37 7.09 1z5lC1 LEU 143 HA -0.88 0.14 0.55 -0.75 4.35 3.41 1z5lC1 LEU 143 HB2 -0.64 0.33 0.07 -0.04 1.64 1.36 1z5lC1 LEU 143 HB3 -0.48 -0.06 -0.07 -0.04 1.64 0.99 1z5lC1 LEU 143 HG -2.16 -0.03 -0.08 -0.04 1.64 -0.68 1z5lC1 LEU 143 HD13 -0.53 0.01 -0.00 -0.04 0.93 0.37 1z5lC1 LEU 143 HD23 -0.75 -0.01 -0.06 -0.04 0.89 0.04 1z5lC1 ASP 144 H -0.19 0.34 -0.21 -0.55 8.40 7.78 1z5lC1 ASP 144 HA -0.11 0.01 0.33 -0.75 4.63 4.11 1z5lC1 ASP 144 HB2 -0.05 0.09 0.11 -0.04 2.71 2.83 1z5lC1 ASP 144 HB3 -0.04 -0.02 0.00 -0.04 2.70 2.60 1z5lC1 LEU 145 H -0.04 0.23 -0.22 -0.55 8.37 7.79 1z5lC1 LEU 145 HA -0.02 0.04 0.50 -0.75 4.35 4.11 1z5lC1 LEU 145 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 1z5lC1 LEU 145 HB3 0.02 0.16 0.08 -0.04 1.64 1.86 1z5lC1 LEU 145 HG 0.00 -0.02 -0.17 -0.04 1.64 1.42 1z5lC1 LEU 145 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1z5lC1 LEU 145 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1z5lC1 PRO 146 HA -0.05 0.02 0.52 -0.51 4.44 4.42 1z5lC1 PRO 146 HB2 -0.21 0.08 0.01 -0.04 2.28 2.11 1z5lC1 PRO 146 HB3 -0.11 -0.01 0.05 -0.04 2.02 1.91 1z5lC1 PRO 146 HG2 -0.29 0.01 0.13 -0.04 2.03 1.84 1z5lC1 PRO 146 HG3 0.07 0.11 0.06 -0.04 2.03 2.24 1z5lC1 PRO 146 HD2 -0.08 -0.06 -0.19 -0.04 3.68 3.30 1z5lC1 PRO 146 HD3 0.04 0.14 0.09 -0.04 3.65 3.87 1z5lC1 ILE 147 H -0.13 0.61 -0.28 -0.55 8.25 7.90 1z5lC1 ILE 147 HA -0.10 0.01 0.48 -0.75 4.18 3.81 1z5lC1 ILE 147 HB 0.04 -0.07 -0.03 -0.04 1.89 1.78 1z5lC1 ILE 147 HG12 -0.06 -0.07 -0.13 -0.04 1.49 1.19 1z5lC1 ILE 147 HG13 -0.06 0.19 0.02 -0.04 1.21 1.32 1z5lC1 ILE 147 HG23 -0.16 0.05 -0.12 -0.04 0.93 0.66 1z5lC1 ILE 147 HD13 0.05 -0.02 -0.23 -0.04 0.88 0.64 1z5lC1 LYS 148 H -0.03 0.45 -0.16 -0.55 8.42 8.13 1z5lC1 LYS 148 HA 0.03 0.04 0.59 -0.75 4.32 4.23 1z5lC1 LYS 148 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 1z5lC1 LYS 148 HB3 -0.00 0.13 0.15 -0.04 1.79 2.02 1z5lC1 LYS 148 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.38 1z5lC1 LYS 148 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1z5lC1 LYS 148 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1z5lC1 LYS 148 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1z5lC1 LYS 148 HE2 0.01 0.07 -0.23 -0.04 2.99 2.79 1z5lC1 LYS 148 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.82 1z5lC1 VAL 149 H -0.02 0.54 -0.12 -0.55 8.24 8.10 1z5lC1 VAL 149 HA 0.01 0.03 0.41 -0.75 4.13 3.83 1z5lC1 VAL 149 HB -0.03 0.18 0.20 -0.04 2.12 2.42 1z5lC1 VAL 149 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1z5lC1 VAL 149 HG23 -0.01 0.06 0.01 -0.04 0.95 0.97 1z5lC1 LEU 150 H -0.03 0.43 -0.16 -0.55 8.37 8.07 1z5lC1 LEU 150 HA 0.02 0.02 0.46 -0.75 4.35 4.09 1z5lC1 LEU 150 HB2 -0.15 0.24 0.14 -0.04 1.64 1.83 1z5lC1 LEU 150 HB3 -0.12 0.05 0.02 -0.04 1.64 1.55 1z5lC1 LEU 150 HG -0.62 -0.05 -0.05 -0.04 1.64 0.88 1z5lC1 LEU 150 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.71 1z5lC1 LEU 150 HD23 -0.52 0.00 -0.11 -0.04 0.89 0.22 1z5lC1 ASN 151 H 0.12 0.43 -0.26 -0.55 8.53 8.26 1z5lC1 ASN 151 HA 0.28 0.03 0.57 -0.75 4.76 4.88 1z5lC1 ASN 151 HB2 0.10 0.13 0.17 -0.04 2.88 3.24 1z5lC1 ASN 151 HB3 0.10 -0.05 0.12 -0.04 2.79 2.92 1z5lC1 ASN 151 HD21 0.14 0.41 0.14 -0.04 7.03 7.68 1z5lC1 ASN 151 HD22 0.09 -0.06 0.05 -0.04 7.74 7.78 1z5lC1 ALA 152 H 0.08 0.29 -0.65 -0.55 8.40 7.57 1z5lC1 ALA 152 HA 0.05 0.06 0.58 -0.75 4.34 4.28 1z5lC1 ALA 152 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 1z5lC1 ASP 153 H 0.11 0.36 -0.36 -0.55 8.40 7.96 1z5lC1 ASP 153 HA 0.07 0.01 0.64 -0.75 4.63 4.60 1z5lC1 ASP 153 HB2 0.08 0.08 0.13 -0.04 2.71 2.96 1z5lC1 ASP 153 HB3 0.16 0.19 0.26 -0.04 2.70 3.26 1z5lC1 GLN 154 H 0.06 0.28 0.23 -0.55 8.47 8.50 1z5lC1 GLN 154 HA 0.07 0.16 0.41 -0.75 4.36 4.24 1z5lC1 GLN 154 HB2 0.04 0.15 0.14 -0.04 2.15 2.43 1z5lC1 GLN 154 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 1z5lC1 GLN 154 HG2 0.03 -0.06 0.04 -0.04 2.40 2.36 1z5lC1 GLN 154 HG3 0.03 0.07 0.06 -0.04 2.39 2.51 1z5lC1 GLN 154 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1z5lC1 GLN 154 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1z5lC1 GLY 155 H 0.05 0.12 -0.04 -0.55 8.43 8.01 1z5lC1 GLY 155 HA2 0.02 0.11 0.48 -0.51 4.01 4.11 1z5lC1 GLY 155 HA3 0.03 0.07 0.29 -0.51 4.01 3.89 1z5lC1 THR 156 H 0.09 0.13 -0.21 -0.55 8.28 7.74 1z5lC1 THR 156 HA 0.06 0.07 0.54 -0.75 4.39 4.30 1z5lC1 THR 156 HB 0.19 0.17 0.08 -0.04 4.32 4.73 1z5lC1 THR 156 HG23 0.29 0.00 -0.10 -0.04 1.22 1.38 1z5lC1 SER 157 H 0.12 0.33 -0.26 -0.55 8.46 8.10 1z5lC1 SER 157 HA 0.15 0.01 0.33 -0.75 4.49 4.23 1z5lC1 SER 157 HB2 0.17 0.07 0.12 -0.04 3.95 4.27 1z5lC1 SER 157 HB3 0.09 0.06 0.18 -0.04 3.93 4.22 1z5lC1 ALA 158 H 0.03 0.38 -0.19 -0.55 8.40 8.07 1z5lC1 ALA 158 HA -0.01 0.05 0.40 -0.75 4.34 4.04 1z5lC1 ALA 158 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1z5lC1 THR 159 H -0.03 0.37 -0.31 -0.55 8.28 7.77 1z5lC1 THR 159 HA -0.08 0.02 0.47 -0.75 4.39 4.04 1z5lC1 THR 159 HB -0.06 0.08 0.16 -0.04 4.32 4.46 1z5lC1 THR 159 HG23 -0.12 -0.02 -0.04 -0.04 1.22 1.00 1z5lC1 VAL 160 H -0.17 0.63 -0.12 -0.55 8.24 8.03 1z5lC1 VAL 160 HA -0.32 -0.01 0.44 -0.75 4.13 3.48 1z5lC1 VAL 160 HB -0.82 0.14 0.10 -0.04 2.12 1.50 1z5lC1 VAL 160 HG13 -1.51 -0.02 -0.17 -0.04 0.97 -0.76 1z5lC1 VAL 160 HG23 -0.20 0.02 -0.01 -0.04 0.95 0.72 1z5lC1 GLN 161 H -0.20 0.68 -0.08 -0.55 8.47 8.32 1z5lC1 GLN 161 HA -0.12 0.01 0.44 -0.75 4.36 3.93 1z5lC1 GLN 161 HB2 -0.04 0.07 0.12 -0.04 2.15 2.25 1z5lC1 GLN 161 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 1z5lC1 GLN 161 HG2 0.15 0.24 0.17 -0.04 2.40 2.92 1z5lC1 GLN 161 HG3 0.15 0.15 0.10 -0.04 2.39 2.75 1z5lC1 GLN 161 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.85 1z5lC1 GLN 161 HE22 0.11 0.06 -0.29 -0.04 7.69 7.53 1z5lC1 MET 162 H -0.11 0.45 -0.37 -0.55 8.47 7.89 1z5lC1 MET 162 HA -0.06 0.03 0.54 -0.75 4.52 4.27 1z5lC1 MET 162 HB2 -0.06 0.13 0.16 -0.04 2.15 2.34 1z5lC1 MET 162 HB3 -0.09 0.16 0.20 -0.04 2.03 2.25 1z5lC1 MET 162 HG2 -0.06 -0.11 -0.10 -0.04 2.63 2.32 1z5lC1 MET 162 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.50 1z5lC1 MET 162 HE3 -0.10 -0.00 -0.01 -0.04 2.10 1.95 1z5lC1 LEU 163 H -0.15 0.59 0.00 -0.55 8.37 8.27 1z5lC1 LEU 163 HA -0.08 -0.08 0.45 -0.75 4.35 3.88 1z5lC1 LEU 163 HB2 -0.19 0.12 0.17 -0.04 1.64 1.70 1z5lC1 LEU 163 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.47 1z5lC1 LEU 163 HG -0.19 0.23 0.07 -0.04 1.64 1.71 1z5lC1 LEU 163 HD13 -0.31 -0.02 -0.06 -0.04 0.93 0.51 1z5lC1 LEU 163 HD23 -0.17 -0.03 -0.01 -0.04 0.89 0.64 1z5lC1 LEU 164 H -0.14 0.53 -0.21 -0.55 8.37 8.00 1z5lC1 LEU 164 HA -0.06 0.06 0.54 -0.75 4.35 4.14 1z5lC1 LEU 164 HB2 -0.14 0.11 0.11 -0.04 1.64 1.67 1z5lC1 LEU 164 HB3 -0.05 -0.01 -0.08 -0.04 1.64 1.47 1z5lC1 LEU 164 HG -0.08 -0.03 -0.07 -0.04 1.64 1.42 1z5lC1 LEU 164 HD13 -0.15 0.00 -0.09 -0.04 0.93 0.65 1z5lC1 LEU 164 HD23 -0.20 -0.00 -0.17 -0.04 0.89 0.47 1z5lC1 ASN 165 H -0.06 0.48 0.05 -0.55 8.53 8.46 1z5lC1 ASN 165 HA -0.01 0.07 0.51 -0.75 4.76 4.57 1z5lC1 ASN 165 HB2 -0.04 0.10 0.16 -0.04 2.88 3.06 1z5lC1 ASN 165 HB3 -0.02 -0.05 0.10 -0.04 2.79 2.77 1z5lC1 ASN 165 HD21 -0.05 -0.01 0.06 -0.04 7.03 6.99 1z5lC1 ASN 165 HD22 -0.04 -0.04 0.04 -0.04 7.74 7.66 1z5lC1 ASP 166 H -0.03 0.30 -0.24 -0.55 8.40 7.88 1z5lC1 ASP 166 HA -0.00 0.23 1.07 -0.75 4.63 5.17 1z5lC1 ASP 166 HB2 -0.02 0.02 0.12 -0.04 2.71 2.78 1z5lC1 ASP 166 HB3 -0.01 -0.05 -0.03 -0.04 2.70 2.57 1z5lC1 THR 167 H -0.03 0.52 0.17 -0.55 8.28 8.39 1z5lC1 THR 167 HA 0.01 -0.01 0.40 -0.75 4.39 4.03 1z5lC1 THR 167 HB -0.03 0.11 0.20 -0.04 4.32 4.55 1z5lC1 THR 167 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 1z5lC1 CYS 168 H -0.00 0.62 -0.01 -0.55 8.50 8.56 1z5lC1 CYS 168 HA 0.06 -0.05 0.34 -0.75 4.58 4.17 1z5lC1 CYS 168 HB2 0.04 0.06 0.12 -0.04 2.97 3.15 1z5lC1 CYS 168 HB3 0.02 0.20 0.09 -0.04 2.97 3.24 1z5lC1 PRO 169 HA -0.01 0.00 0.30 -0.51 4.44 4.23 1z5lC1 PRO 169 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1z5lC1 PRO 169 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1z5lC1 PRO 169 HG2 0.01 0.27 -0.11 -0.04 2.03 2.16 1z5lC1 PRO 169 HG3 0.02 0.02 -0.06 -0.04 2.03 1.97 1z5lC1 PRO 169 HD2 0.01 -0.00 -0.65 -0.04 3.68 2.99 1z5lC1 PRO 169 HD3 0.01 0.25 -0.08 -0.04 3.65 3.80 1z5lC1 LEU 170 H 0.02 0.54 -0.19 -0.55 8.37 8.19 1z5lC1 LEU 170 HA 0.00 0.01 0.41 -0.75 4.35 4.02 1z5lC1 LEU 170 HB2 0.02 0.01 0.10 -0.04 1.64 1.72 1z5lC1 LEU 170 HB3 0.04 0.14 0.14 -0.04 1.64 1.92 1z5lC1 LEU 170 HG 0.02 -0.06 -0.04 -0.04 1.64 1.52 1z5lC1 LEU 170 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1z5lC1 LEU 170 HD23 0.09 -0.00 -0.22 -0.04 0.89 0.71 1z5lC1 PHE 171 H 0.14 0.68 -0.02 -0.55 8.34 8.59 1z5lC1 PHE 171 HA -0.02 -0.05 0.46 -0.75 4.62 4.26 1z5lC1 PHE 171 HB2 -0.00 0.02 0.11 -0.04 3.15 3.24 1z5lC1 PHE 171 HB3 -0.13 0.13 0.13 -0.04 3.06 3.16 1z5lC1 PHE 171 HD2 -0.12 -0.01 -0.06 -0.04 7.28 7.05 1z5lC1 PHE 171 HE2 0.17 0.06 -0.13 -0.04 7.38 7.44 1z5lC1 PHE 171 HZ 0.20 0.25 0.00 -0.04 7.32 7.73 1z5lC1 VAL 172 H -0.09 0.67 -0.15 -0.55 8.24 8.13 1z5lC1 VAL 172 HA -0.41 -0.05 0.43 -0.75 4.13 3.35 1z5lC1 VAL 172 HB -0.12 0.11 0.04 -0.04 2.12 2.10 1z5lC1 VAL 172 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.78 1z5lC1 VAL 172 HG23 -0.61 0.07 0.01 -0.04 0.95 0.37 1z5lC1 ARG 173 H -0.09 0.74 -0.06 -0.55 8.46 8.51 1z5lC1 ARG 173 HA -0.09 0.01 0.54 -0.75 4.34 4.04 1z5lC1 ARG 173 HB2 -0.05 0.08 0.17 -0.04 1.90 2.07 1z5lC1 ARG 173 HB3 -0.05 -0.07 0.11 -0.04 1.80 1.75 1z5lC1 ARG 173 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 1z5lC1 ARG 173 HG3 -0.03 0.45 0.05 -0.04 1.67 2.10 1z5lC1 ARG 173 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 1z5lC1 ARG 173 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1z5lC1 GLY 174 H -0.15 0.44 -0.33 -0.55 8.43 7.85 1z5lC1 GLY 174 HA2 -0.11 0.03 0.42 -0.51 4.01 3.83 1z5lC1 GLY 174 HA3 -0.15 -0.07 0.38 -0.51 4.01 3.66 1z5lC1 LEU 175 H -0.37 0.52 0.07 -0.55 8.37 8.04 1z5lC1 LEU 175 HA -0.11 0.03 0.54 -0.75 4.35 4.05 1z5lC1 LEU 175 HB2 -0.23 0.09 0.13 -0.04 1.64 1.60 1z5lC1 LEU 175 HB3 0.09 -0.03 -0.08 -0.04 1.64 1.58 1z5lC1 LEU 175 HG -0.92 0.06 -0.02 -0.04 1.64 0.72 1z5lC1 LEU 175 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1z5lC1 LEU 175 HD23 0.10 0.04 0.02 -0.04 0.89 1.01 1z5lC1 LEU 176 H -0.21 0.51 -0.23 -0.55 8.37 7.89 1z5lC1 LEU 176 HA -0.36 0.01 0.27 -0.75 4.35 3.52 1z5lC1 LEU 176 HB2 -0.17 0.17 0.08 -0.04 1.64 1.67 1z5lC1 LEU 176 HB3 -0.23 -0.02 -0.04 -0.04 1.64 1.31 1z5lC1 LEU 176 HG -0.21 0.03 0.03 -0.04 1.64 1.45 1z5lC1 LEU 176 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.72 1z5lC1 LEU 176 HD23 -0.59 -0.02 -0.06 -0.04 0.89 0.18 1z5lC1 GLU 177 H -0.18 0.28 -0.35 -0.55 8.60 7.81 1z5lC1 GLU 177 HA -0.15 0.06 0.54 -0.75 4.29 4.00 1z5lC1 GLU 177 HB2 -0.12 0.04 0.13 -0.04 2.09 2.10 1z5lC1 GLU 177 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.84 1z5lC1 GLU 177 HG2 -0.09 -0.03 0.03 -0.04 2.34 2.20 1z5lC1 GLU 177 HG3 -0.11 0.35 0.17 -0.04 2.34 2.70 1z5lC1 ALA 178 H -0.17 0.48 -0.01 -0.55 8.40 8.15 1z5lC1 ALA 178 HA -0.14 -0.00 0.35 -0.75 4.34 3.80 1z5lC1 ALA 178 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.45 1z5lC1 GLY 179 H -0.64 0.92 -0.06 -0.55 8.43 8.10 1z5lC1 GLY 179 HA2 -1.76 0.06 0.71 -0.51 4.01 2.51 1z5lC1 GLY 179 HA3 -2.92 0.01 0.30 -0.51 4.01 0.89 1z5lC1 LYS 180 H -0.41 0.46 -0.54 -0.55 8.42 7.37 1z5lC1 LYS 180 HA -0.28 0.07 0.34 -0.75 4.32 3.70 1z5lC1 LYS 180 HB2 -0.20 0.25 0.22 -0.04 1.87 2.10 1z5lC1 LYS 180 HB3 -0.17 -0.08 0.12 -0.04 1.79 1.62 1z5lC1 LYS 180 HG2 -0.10 -0.06 -0.14 -0.04 1.46 1.12 1z5lC1 LYS 180 HG3 -0.11 0.03 0.04 -0.04 1.46 1.38 1z5lC1 LYS 180 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1z5lC1 LYS 180 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.51 1z5lC1 LYS 180 HE2 -0.08 0.04 0.04 -0.04 2.99 2.94 1z5lC1 LYS 180 HE3 -0.05 -0.05 0.00 -0.04 2.99 2.85 1z5lC1 SER 181 H -0.21 0.17 -0.13 -0.55 8.46 7.74 1z5lC1 SER 181 HA -0.07 0.07 0.31 -0.75 4.49 4.05 1z5lC1 SER 181 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 1z5lC1 SER 181 HB3 -0.09 0.01 0.09 -0.04 3.93 3.90 1z5lC1 ASP 182 H -0.24 0.08 -0.23 -0.55 8.40 7.47 1z5lC1 ASP 182 HA 0.01 0.05 0.47 -0.75 4.63 4.40 1z5lC1 ASP 182 HB2 -0.06 0.03 0.10 -0.04 2.71 2.74 1z5lC1 ASP 182 HB3 0.18 0.03 -0.04 -0.04 2.70 2.83 1z5lC1 LEU 183 H -0.22 0.51 -0.16 -0.55 8.37 7.95 1z5lC1 LEU 183 HA 0.16 -0.02 0.34 -0.75 4.35 4.08 1z5lC1 LEU 183 HB2 -0.18 0.08 0.14 -0.04 1.64 1.64 1z5lC1 LEU 183 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1z5lC1 LEU 183 HG -0.49 0.11 -0.07 -0.04 1.64 1.15 1z5lC1 LEU 183 HD13 -0.52 -0.01 -0.12 -0.04 0.93 0.25 1z5lC1 LEU 183 HD23 0.14 -0.02 -0.04 -0.04 0.89 0.92 1z5lC1 GLU 184 H 0.02 0.52 -0.11 -0.55 8.60 8.47 1z5lC1 GLU 184 HA 0.15 0.19 0.90 -0.75 4.29 4.78 1z5lC1 GLU 184 HB2 0.02 0.02 0.06 -0.04 2.09 2.16 1z5lC1 GLU 184 HB3 0.05 -0.06 0.17 -0.04 1.99 2.11 1z5lC1 GLU 184 HG2 0.07 -0.02 0.01 -0.04 2.34 2.37 1z5lC1 GLU 184 HG3 0.10 -0.01 -0.25 -0.04 2.34 2.14 1z5lC1 LYS 185 H 0.14 0.26 -0.47 -0.55 8.42 7.79 1z5lC1 LYS 185 HA 0.08 -0.05 0.49 -0.75 4.32 4.09 1z5lC1 LYS 185 HB2 0.05 -0.11 0.09 -0.04 1.87 1.86 1z5lC1 LYS 185 HB3 0.04 0.11 0.22 -0.04 1.79 2.12 1z5lC1 LYS 185 HG2 0.20 -0.04 -0.34 -0.04 1.46 1.24 1z5lC1 LYS 185 HG3 0.02 -0.07 -0.18 -0.04 1.46 1.18 1z5lC1 LYS 185 HD2 -0.21 0.40 0.12 -0.04 1.69 1.96 1z5lC1 LYS 185 HD3 -0.60 -0.04 -0.03 -0.04 1.68 0.97 1z5lC1 LYS 185 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 1z5lC1 LYS 185 HE3 -0.02 -0.07 0.07 -0.04 2.99 2.93 1z5lC1 GLN 186 H 0.12 0.13 0.18 -0.55 8.47 8.35 1z5lC1 GLN 186 HA 0.28 0.32 0.90 -0.75 4.36 5.11 1z5lC1 GLN 186 HB2 0.11 -0.07 0.15 -0.04 2.15 2.30 1z5lC1 GLN 186 HB3 0.16 -0.07 -0.00 -0.04 2.02 2.06 1z5lC1 GLN 186 HG2 0.12 0.23 -0.40 -0.04 2.40 2.31 1z5lC1 GLN 186 HG3 0.07 -0.06 -0.03 -0.04 2.39 2.32 1z5lC1 GLN 186 HE21 -0.02 -0.10 0.02 -0.04 6.97 6.83 1z5lC1 GLN 186 HE22 0.05 0.07 -0.03 -0.04 7.69 7.73 1z5lC1 GLU 187 H 0.35 0.75 0.31 -0.55 8.60 9.46 1z5lC1 GLU 187 HA 0.15 0.07 0.85 -0.75 4.29 4.61 1z5lC1 GLU 187 HB2 0.30 -0.04 0.06 -0.04 2.09 2.37 1z5lC1 GLU 187 HB3 0.19 0.32 0.02 -0.04 1.99 2.47 1z5lC1 GLU 187 HG2 0.09 0.00 -0.14 -0.04 2.34 2.25 1z5lC1 GLU 187 HG3 0.09 0.05 -0.03 -0.04 2.34 2.40 1z5lC1 LYS 188 H 0.13 0.12 0.14 -0.55 8.42 8.25 1z5lC1 LYS 188 HA 0.15 0.01 0.47 -0.75 4.32 4.20 1z5lC1 LYS 188 HB2 0.09 -0.02 0.07 -0.04 1.87 1.97 1z5lC1 LYS 188 HB3 0.09 0.08 0.01 -0.04 1.79 1.93 1z5lC1 LYS 188 HG2 0.12 0.01 -0.18 -0.04 1.46 1.36 1z5lC1 LYS 188 HG3 0.10 -0.04 0.06 -0.04 1.46 1.54 1z5lC1 LYS 188 HD2 0.07 -0.05 0.01 -0.04 1.69 1.68 1z5lC1 LYS 188 HD3 0.07 0.02 -0.02 -0.04 1.68 1.70 1z5lC1 LYS 188 HE2 0.07 0.19 -0.04 -0.04 2.99 3.18 1z5lC1 LYS 188 HE3 0.06 -0.05 0.01 -0.04 2.99 2.96 1z5lC1 PRO 189 HA 0.21 0.11 0.14 -0.51 4.44 4.40 1z5lC1 PRO 189 HB2 -0.00 -0.01 -0.16 -0.04 2.28 2.06 1z5lC1 PRO 189 HB3 -0.06 0.01 -0.07 -0.04 2.02 1.86 1z5lC1 PRO 189 HG2 0.01 0.02 -0.10 -0.04 2.03 1.92 1z5lC1 PRO 189 HG3 -0.08 0.01 -0.10 -0.04 2.03 1.81 1z5lC1 PRO 189 HD2 0.08 0.03 0.16 -0.04 3.68 3.90 1z5lC1 PRO 189 HD3 -0.22 0.16 0.16 -0.04 3.65 3.71 1z5lC1 VAL 190 H 0.19 0.37 0.29 -0.55 8.24 8.54 1z5lC1 VAL 190 HA 0.12 0.09 0.71 -0.75 4.13 4.31 1z5lC1 VAL 190 HB 0.24 0.02 0.13 -0.04 2.12 2.47 1z5lC1 VAL 190 HG13 0.20 -0.01 -0.07 -0.04 0.97 1.05 1z5lC1 VAL 190 HG23 0.11 0.03 -0.12 -0.04 0.95 0.92 1z5lC1 ALA 191 H 0.14 0.16 0.15 -0.55 8.40 8.30 1z5lC1 ALA 191 HA 0.02 0.52 1.25 -0.75 4.34 5.38 1z5lC1 ALA 191 HB3 -0.05 -0.04 -0.02 -0.04 1.41 1.26 1z5lC1 TRP 192 H -0.20 0.49 0.39 -0.55 7.97 8.10 1z5lC1 TRP 192 HA 0.07 0.05 0.43 -0.75 4.62 4.43 1z5lC1 TRP 192 HB2 0.06 -0.00 0.16 -0.04 3.23 3.41 1z5lC1 TRP 192 HB3 0.04 0.14 -0.01 -0.04 3.23 3.36 1z5lC1 TRP 192 HD1 -0.02 0.12 -0.22 -0.04 7.22 7.06 1z5lC1 TRP 192 HE1 -0.56 -0.01 -0.11 -0.04 10.20 9.47 1z5lC1 TRP 192 HE3 0.04 -0.00 -0.48 -0.04 7.59 7.10 1z5lC1 TRP 192 HZ2 0.06 -0.01 -0.09 -0.04 7.44 7.36 1z5lC1 TRP 192 HZ3 0.06 0.04 -0.10 -0.04 7.13 7.09 1z5lC1 TRP 192 HH2 0.22 -0.02 -0.11 -0.04 7.19 7.23 1z5lC1 LEU 193 H 0.37 0.16 0.20 -0.55 8.37 8.55 1z5lC1 LEU 193 HA 0.33 0.35 1.03 -0.75 4.35 5.31 1z5lC1 LEU 193 HB2 0.50 0.01 0.01 -0.04 1.64 2.12 1z5lC1 LEU 193 HB3 0.79 0.03 0.06 -0.04 1.64 2.48 1z5lC1 LEU 193 HG 0.20 -0.08 -0.12 -0.04 1.64 1.61 1z5lC1 LEU 193 HD13 0.42 0.03 -0.33 -0.04 0.93 1.00 1z5lC1 LEU 193 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 1z5lC1 SER 194 H 0.43 0.52 0.45 -0.55 8.46 9.31 1z5lC1 SER 194 HA 0.54 0.09 0.50 -0.75 4.49 4.86 1z5lC1 SER 194 HB2 0.32 -0.01 0.19 -0.04 3.95 4.41 1z5lC1 SER 194 HB3 0.41 0.11 -0.03 -0.04 3.93 4.38 1z5lC1 SER 195 H 0.28 0.31 0.27 -0.55 8.46 8.78 1z5lC1 SER 195 HA -0.11 0.24 1.10 -0.75 4.49 4.98 1z5lC1 SER 195 HB2 -0.19 0.02 -0.01 -0.04 3.95 3.73 1z5lC1 SER 195 HB3 -0.24 -0.04 -0.17 -0.04 3.93 3.44 1z5lC1 VAL 196 H -0.07 0.62 0.34 -0.55 8.24 8.58 1z5lC1 VAL 196 HA 0.04 0.16 0.90 -0.75 4.13 4.49 1z5lC1 VAL 196 HB -0.02 -0.04 0.15 -0.04 2.12 2.17 1z5lC1 VAL 196 HG13 0.02 0.05 -0.06 -0.04 0.97 0.94 1z5lC1 VAL 196 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.69 1z5lC1 PRO 197 HA 0.02 0.12 0.36 -0.51 4.44 4.43 1z5lC1 PRO 197 HB2 0.02 0.06 0.09 -0.04 2.28 2.41 1z5lC1 PRO 197 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1z5lC1 PRO 197 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1z5lC1 PRO 197 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1z5lC1 PRO 197 HD2 0.05 0.14 0.31 -0.04 3.68 4.14 1z5lC1 PRO 197 HD3 0.05 0.13 0.08 -0.04 3.65 3.87 1z5lC1 HIS 201 HA -0.00 -0.03 0.21 -0.75 4.63 4.05 1z5lC1 HIS 201 HB2 0.11 0.04 0.07 -0.04 3.26 3.43 1z5lC1 HIS 201 HB3 0.08 -0.17 0.11 -0.04 3.20 3.18 1z5lC1 HIS 201 HD2 0.04 0.02 0.04 -0.04 6.97 7.03 1z5lC1 HIS 201 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 1z5lC1 GLY 202 H 0.02 0.09 0.09 -0.55 8.43 8.09 1z5lC1 GLY 202 HA2 -0.02 0.22 0.64 -0.51 4.01 4.35 1z5lC1 GLY 202 HA3 -0.08 -0.04 0.38 -0.51 4.01 3.76 1z5lC1 HIS 203 H 0.07 0.12 -0.37 -0.55 8.41 7.68 1z5lC1 HIS 203 HA -0.04 0.16 0.79 -0.75 4.63 4.78 1z5lC1 HIS 203 HB2 -0.02 0.01 -0.06 -0.04 3.26 3.15 1z5lC1 HIS 203 HB3 -0.06 0.06 -0.09 -0.04 3.20 3.06 1z5lC1 HIS 203 HD2 -0.07 0.01 -0.27 -0.04 6.97 6.60 1z5lC1 HIS 203 HE1 -0.19 0.01 -0.02 -0.04 7.75 7.51 1z5lC1 ARG 204 H -0.02 0.71 0.37 -0.55 8.46 8.96 1z5lC1 ARG 204 HA -0.02 0.21 0.85 -0.75 4.34 4.62 1z5lC1 ARG 204 HB2 -0.11 -0.03 -0.07 -0.04 1.90 1.64 1z5lC1 ARG 204 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 1z5lC1 ARG 204 HG2 -0.03 0.04 -0.32 -0.04 1.67 1.32 1z5lC1 ARG 204 HG3 -0.09 0.00 -0.09 -0.04 1.67 1.46 1z5lC1 ARG 204 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.07 1z5lC1 ARG 204 HD3 -0.04 -0.06 -0.10 -0.04 3.22 2.98 1z5lC1 GLN 205 H -0.09 0.82 0.40 -0.55 8.47 9.05 1z5lC1 GLN 205 HA -0.23 0.29 1.32 -0.75 4.36 4.98 1z5lC1 GLN 205 HB2 -0.15 -0.02 -0.07 -0.04 2.15 1.87 1z5lC1 GLN 205 HB3 -0.09 -0.01 -0.07 -0.04 2.02 1.82 1z5lC1 GLN 205 HG2 -0.06 0.05 0.02 -0.04 2.40 2.37 1z5lC1 GLN 205 HG3 -0.10 -0.05 -0.24 -0.04 2.39 1.95 1z5lC1 GLN 205 HE21 -0.04 -0.00 -0.12 -0.04 6.97 6.77 1z5lC1 GLN 205 HE22 -0.04 -0.03 -0.19 -0.04 7.69 7.39 1z5lC1 LEU 206 H -0.49 0.82 0.43 -0.55 8.37 8.58 1z5lC1 LEU 206 HA -0.48 0.16 0.98 -0.75 4.35 4.25 1z5lC1 LEU 206 HB2 -1.11 0.08 0.19 -0.04 1.64 0.77 1z5lC1 LEU 206 HB3 -1.34 0.00 0.00 -0.04 1.64 0.27 1z5lC1 LEU 206 HG -1.65 0.03 -0.00 -0.04 1.64 -0.03 1z5lC1 LEU 206 HD13 -0.79 -0.00 -0.18 -0.04 0.93 -0.08 1z5lC1 LEU 206 HD23 -1.09 -0.01 -0.05 -0.04 0.89 -0.30 1z5lC1 VAL 207 H -0.04 0.75 0.37 -0.55 8.24 8.77 1z5lC1 VAL 207 HA -0.01 0.24 1.11 -0.75 4.13 4.72 1z5lC1 VAL 207 HB -0.04 -0.05 -0.02 -0.04 2.12 1.96 1z5lC1 VAL 207 HG13 -0.41 -0.00 -0.24 -0.04 0.97 0.27 1z5lC1 VAL 207 HG23 -0.04 0.01 -0.30 -0.04 0.95 0.59 1z5lC1 CYS 208 H 0.12 0.94 0.36 -0.55 8.50 9.37 1z5lC1 CYS 208 HA -0.06 0.18 1.03 -0.75 4.58 4.97 1z5lC1 CYS 208 HB2 -0.46 -0.03 -0.03 -0.04 2.97 2.40 1z5lC1 CYS 208 HB3 -0.26 -0.01 0.17 -0.04 2.97 2.82 1z5lC1 HIS 209 H -0.38 0.67 0.35 -0.55 8.41 8.50 1z5lC1 HIS 209 HA -0.60 0.14 0.92 -0.75 4.63 4.33 1z5lC1 HIS 209 HB2 -2.82 -0.03 0.15 -0.04 3.26 0.51 1z5lC1 HIS 209 HB3 -1.49 0.00 -0.01 -0.04 3.20 1.65 1z5lC1 HIS 209 HD2 -0.44 0.29 -0.01 -0.04 6.97 6.76 1z5lC1 HIS 209 HE1 0.16 -0.01 -0.12 -0.04 7.75 7.73 1z5lC1 VAL 210 H -0.55 0.87 0.41 -0.55 8.24 8.43 1z5lC1 VAL 210 HA -0.16 0.29 0.99 -0.75 4.13 4.50 1z5lC1 VAL 210 HB -0.17 -0.02 0.08 -0.04 2.12 1.97 1z5lC1 VAL 210 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.62 1z5lC1 VAL 210 HG23 -0.27 0.00 -0.34 -0.04 0.95 0.31 1z5lC1 SER 211 H 0.17 0.63 0.36 -0.55 8.46 9.07 1z5lC1 SER 211 HA 0.21 0.25 1.22 -0.75 4.49 5.41 1z5lC1 SER 211 HB2 0.38 -0.03 -0.09 -0.04 3.95 4.16 1z5lC1 SER 211 HB3 0.56 0.04 0.05 -0.04 3.93 4.53 1z5lC1 GLY 212 H 0.13 0.44 0.18 -0.55 8.43 8.64 1z5lC1 GLY 212 HA2 0.09 -0.08 0.25 -0.51 4.01 3.75 1z5lC1 GLY 212 HA3 0.15 0.16 0.55 -0.51 4.01 4.36 1z5lC1 PHE 213 H 0.07 0.15 -0.09 -0.55 8.34 7.92 1z5lC1 PHE 213 HA 0.01 0.34 0.40 -0.75 4.62 4.61 1z5lC1 PHE 213 HB2 -0.83 0.11 -0.02 -0.04 3.15 2.36 1z5lC1 PHE 213 HB3 -0.27 -0.09 -0.10 -0.04 3.06 2.56 1z5lC1 PHE 213 HD2 0.10 0.05 -0.32 -0.04 7.28 7.07 1z5lC1 PHE 213 HE2 0.21 0.20 -0.14 -0.04 7.38 7.61 1z5lC1 PHE 213 HZ 0.21 -0.03 -0.26 -0.04 7.32 7.19 1z5lC1 TYR 214 H 0.37 0.54 0.31 -0.55 8.29 8.96 1z5lC1 TYR 214 HA 0.39 -0.03 0.26 -0.75 4.56 4.43 1z5lC1 TYR 214 HB2 0.12 0.05 -0.03 -0.04 3.06 3.17 1z5lC1 TYR 214 HB3 0.17 -0.07 -0.03 -0.04 2.98 3.01 1z5lC1 TYR 214 HD2 0.17 0.16 -0.04 -0.04 7.15 7.40 1z5lC1 TYR 214 HE2 0.22 0.10 0.05 -0.04 6.85 7.19 1z5lC1 PRO 215 HA -1.11 0.07 0.39 -0.51 4.44 3.28 1z5lC1 PRO 215 HB2 -0.25 -0.04 0.08 -0.04 2.28 2.03 1z5lC1 PRO 215 HB3 -0.62 0.14 0.18 -0.04 2.02 1.68 1z5lC1 PRO 215 HG2 -0.09 -0.03 0.09 -0.04 2.03 1.95 1z5lC1 PRO 215 HG3 -0.06 0.10 0.13 -0.04 2.03 2.16 1z5lC1 PRO 215 HD2 0.03 -0.04 0.41 -0.04 3.68 4.05 1z5lC1 PRO 215 HD3 0.12 0.33 0.22 -0.04 3.65 4.28 1z5lC1 LYS 216 H -0.19 0.11 0.10 -0.55 8.42 7.88 1z5lC1 LYS 216 HA -0.19 0.02 0.19 -0.75 4.32 3.59 1z5lC1 LYS 216 HB2 -0.59 -0.00 0.12 -0.04 1.87 1.35 1z5lC1 LYS 216 HB3 -0.49 0.03 0.09 -0.04 1.79 1.37 1z5lC1 LYS 216 HG2 -1.52 -0.01 -0.11 -0.04 1.46 -0.22 1z5lC1 LYS 216 HG3 -1.96 -0.01 -0.00 -0.04 1.46 -0.56 1z5lC1 LYS 216 HD2 -1.91 -0.03 -0.02 -0.04 1.69 -0.31 1z5lC1 LYS 216 HD3 -2.90 0.02 -0.02 -0.04 1.68 -1.26 1z5lC1 LYS 216 HE2 -0.47 0.00 0.01 -0.04 2.99 2.48 1z5lC1 LYS 216 HE3 -0.66 -0.01 -0.02 -0.04 2.99 2.26 1z5lC1 PRO 217 HA 0.03 -0.04 0.44 -0.51 4.44 4.35 1z5lC1 PRO 217 HB2 -0.04 0.00 0.07 -0.04 2.28 2.27 1z5lC1 PRO 217 HB3 -0.02 0.01 0.04 -0.04 2.02 2.00 1z5lC1 PRO 217 HG2 -0.09 0.05 0.03 -0.04 2.03 1.98 1z5lC1 PRO 217 HG3 -0.12 0.02 0.05 -0.04 2.03 1.94 1z5lC1 PRO 217 HD2 -0.09 0.08 -0.33 -0.04 3.68 3.30 1z5lC1 PRO 217 HD3 -0.20 0.02 0.07 -0.04 3.65 3.50 1z5lC1 VAL 218 H 0.17 0.18 0.28 -0.55 8.24 8.33 1z5lC1 VAL 218 HA 0.12 0.18 0.86 -0.75 4.13 4.53 1z5lC1 VAL 218 HB -0.22 0.16 -0.26 -0.04 2.12 1.76 1z5lC1 VAL 218 HG13 -0.14 -0.03 -0.16 -0.04 0.97 0.59 1z5lC1 VAL 218 HG23 -0.40 -0.01 -0.03 -0.04 0.95 0.46 1z5lC1 TRP 219 H 0.16 0.60 0.32 -0.55 7.97 8.50 1z5lC1 TRP 219 HA -0.08 0.13 0.87 -0.75 4.62 4.79 1z5lC1 TRP 219 HB2 -0.05 0.02 -0.04 -0.04 3.23 3.11 1z5lC1 TRP 219 HB3 -0.07 -0.09 0.18 -0.04 3.23 3.21 1z5lC1 TRP 219 HD1 -0.04 0.02 -0.02 -0.04 7.22 7.13 1z5lC1 TRP 219 HE1 -0.03 -0.01 -0.04 -0.04 10.20 10.07 1z5lC1 TRP 219 HE3 -0.10 -0.06 -0.32 -0.04 7.59 7.07 1z5lC1 TRP 219 HZ2 -0.04 -0.02 -0.07 -0.04 7.44 7.27 1z5lC1 TRP 219 HZ3 -0.10 0.04 -0.10 -0.04 7.13 6.93 1z5lC1 TRP 219 HH2 -0.05 -0.01 -0.12 -0.04 7.19 6.96 1z5lC1 VAL 220 H -0.58 0.30 0.14 -0.55 8.24 7.54 1z5lC1 VAL 220 HA -0.20 0.28 0.82 -0.75 4.13 4.27 1z5lC1 VAL 220 HB -0.31 -0.01 -0.05 -0.04 2.12 1.70 1z5lC1 VAL 220 HG13 -0.33 -0.01 -0.22 -0.04 0.97 0.37 1z5lC1 VAL 220 HG23 -0.24 -0.01 -0.37 -0.04 0.95 0.28 1z5lC1 MET 221 H -0.39 0.44 0.23 -0.55 8.47 8.20 1z5lC1 MET 221 HA -0.38 0.11 0.71 -0.75 4.52 4.21 1z5lC1 MET 221 HB2 -0.62 -0.01 -0.05 -0.04 2.15 1.43 1z5lC1 MET 221 HB3 -0.26 0.10 -0.01 -0.04 2.03 1.81 1z5lC1 MET 221 HG2 -1.49 0.05 -0.42 -0.04 2.63 0.73 1z5lC1 MET 221 HG3 -1.28 -0.03 -0.11 -0.04 2.56 1.10 1z5lC1 MET 221 HE3 -0.10 -0.03 -0.03 -0.04 2.10 1.90 1z5lC1 TRP 222 H 0.08 0.16 0.17 -0.55 7.97 7.83 1z5lC1 TRP 222 HA -0.08 0.28 0.93 -0.75 4.62 5.00 1z5lC1 TRP 222 HB2 -0.14 0.00 0.11 -0.04 3.23 3.16 1z5lC1 TRP 222 HB3 -0.09 0.03 -0.02 -0.04 3.23 3.11 1z5lC1 TRP 222 HD1 -0.19 -0.00 -0.22 -0.04 7.22 6.77 1z5lC1 TRP 222 HE1 -0.18 0.25 -0.23 -0.04 10.20 9.99 1z5lC1 TRP 222 HE3 -0.05 0.03 -0.14 -0.04 7.59 7.39 1z5lC1 TRP 222 HZ2 -0.13 -0.02 -0.49 -0.04 7.44 6.75 1z5lC1 TRP 222 HZ3 0.07 -0.02 -0.25 -0.04 7.13 6.89 1z5lC1 TRP 222 HH2 0.06 -0.01 -0.14 -0.04 7.19 7.05 1z5lC1 MET 223 H 0.18 0.65 0.41 -0.55 8.47 9.16 1z5lC1 MET 223 HA 0.10 0.26 0.90 -0.75 4.52 5.03 1z5lC1 MET 223 HB2 0.07 -0.09 -0.07 -0.04 2.15 2.03 1z5lC1 MET 223 HB3 0.09 0.12 -0.26 -0.04 2.03 1.95 1z5lC1 MET 223 HG2 0.03 -0.01 -0.44 -0.04 2.63 2.17 1z5lC1 MET 223 HG3 0.07 -0.02 -0.21 -0.04 2.56 2.37 1z5lC1 MET 223 HE3 0.13 0.01 -0.26 -0.04 2.10 1.93 1z5lC1 ARG 224 H 0.08 0.59 0.07 -0.55 8.46 8.65 1z5lC1 ARG 224 HA 0.12 0.35 0.89 -0.75 4.34 4.95 1z5lC1 ARG 224 HB2 0.07 0.02 0.00 -0.04 1.90 1.95 1z5lC1 ARG 224 HB3 0.06 -0.04 0.18 -0.04 1.80 1.95 1z5lC1 ARG 224 HG2 0.06 -0.09 -0.06 -0.04 1.67 1.53 1z5lC1 ARG 224 HG3 0.08 0.17 0.03 -0.04 1.67 1.91 1z5lC1 ARG 224 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 1z5lC1 ARG 224 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1z5lC1 GLY 225 H 0.11 0.24 -0.05 -0.55 8.43 8.19 1z5lC1 GLY 225 HA2 0.09 0.05 0.28 -0.51 4.01 3.92 1z5lC1 GLY 225 HA3 0.06 0.06 0.72 -0.51 4.01 4.34 1z5lC1 ASP 226 H 0.05 0.17 0.13 -0.55 8.40 8.19 1z5lC1 ASP 226 HA 0.05 0.18 0.61 -0.75 4.63 4.71 1z5lC1 ASP 226 HB2 0.03 -0.03 0.09 -0.04 2.71 2.77 1z5lC1 ASP 226 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 1z5lC1 GLN 227 H 0.06 0.21 -0.54 -0.55 8.47 7.65 1z5lC1 GLN 227 HA 0.05 0.09 0.67 -0.75 4.36 4.42 1z5lC1 GLN 227 HB2 0.05 0.29 0.18 -0.04 2.15 2.63 1z5lC1 GLN 227 HB3 0.04 0.02 -0.03 -0.04 2.02 2.01 1z5lC1 GLN 227 HG2 0.03 -0.05 -0.05 -0.04 2.40 2.30 1z5lC1 GLN 227 HG3 0.03 0.00 0.03 -0.04 2.39 2.41 1z5lC1 GLN 227 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 1z5lC1 GLN 227 HE22 0.02 -0.02 0.01 -0.04 7.69 7.65 1z5lC1 GLU 228 H 0.07 0.15 0.14 -0.55 8.60 8.42 1z5lC1 GLU 228 HA 0.09 0.13 0.45 -0.75 4.29 4.21 1z5lC1 GLU 228 HB2 0.07 -0.05 0.08 -0.04 2.09 2.14 1z5lC1 GLU 228 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 1z5lC1 GLU 228 HG2 0.30 0.03 -0.06 -0.04 2.34 2.57 1z5lC1 GLU 228 HG3 0.15 0.02 0.04 -0.04 2.34 2.52 1z5lC1 GLN 229 H 0.05 0.78 0.32 -0.55 8.47 9.07 1z5lC1 GLN 229 HA -0.00 0.12 0.81 -0.75 4.36 4.53 1z5lC1 GLN 229 HB2 0.05 -0.08 0.11 -0.04 2.15 2.19 1z5lC1 GLN 229 HB3 -0.04 0.06 -0.06 -0.04 2.02 1.95 1z5lC1 GLN 229 HG2 0.10 0.02 -0.41 -0.04 2.40 2.07 1z5lC1 GLN 229 HG3 0.05 -0.03 -0.21 -0.04 2.39 2.15 1z5lC1 GLN 229 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1z5lC1 GLN 229 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.56 1z5lC1 GLN 230 H -0.03 0.22 0.09 -0.55 8.47 8.21 1z5lC1 GLN 230 HA -0.08 0.06 0.62 -0.75 4.36 4.21 1z5lC1 GLN 230 HB2 -0.04 0.00 0.07 -0.04 2.15 2.14 1z5lC1 GLN 230 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 1z5lC1 GLN 230 HG2 -0.03 -0.03 0.19 -0.04 2.40 2.49 1z5lC1 GLN 230 HG3 -0.04 0.01 -0.04 -0.04 2.39 2.28 1z5lC1 GLN 230 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1z5lC1 GLN 230 HE22 -0.01 0.00 0.06 -0.04 7.69 7.70 1z5lC1 GLY 231 H -0.18 0.21 0.18 -0.55 8.43 8.10 1z5lC1 GLY 231 HA2 -0.39 -0.01 0.33 -0.51 4.01 3.43 1z5lC1 GLY 231 HA3 -0.22 0.19 0.84 -0.51 4.01 4.32 1z5lC1 THR 232 H -0.20 0.27 -0.04 -0.55 8.28 7.77 1z5lC1 THR 232 HA -0.16 0.25 0.77 -0.75 4.39 4.50 1z5lC1 THR 232 HB -0.13 -0.05 0.31 -0.04 4.32 4.41 1z5lC1 THR 232 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1z5lC1 HIS 233 H -0.11 0.65 0.34 -0.55 8.41 8.74 1z5lC1 HIS 233 HA -0.08 0.12 0.97 -0.75 4.63 4.89 1z5lC1 HIS 233 HB2 -0.07 -0.05 0.11 -0.04 3.26 3.21 1z5lC1 HIS 233 HB3 -0.07 0.06 0.02 -0.04 3.20 3.16 1z5lC1 HIS 233 HD2 -0.08 -0.05 -0.02 -0.04 6.97 6.77 1z5lC1 HIS 233 HE1 -0.05 -0.04 -0.03 -0.04 7.75 7.58 1z5lC1 ARG 234 H -0.01 0.15 0.19 -0.55 8.46 8.23 1z5lC1 ARG 234 HA -0.11 0.06 0.79 -0.75 4.34 4.33 1z5lC1 ARG 234 HB2 -0.09 -0.07 0.20 -0.04 1.90 1.90 1z5lC1 ARG 234 HB3 -0.16 0.20 0.04 -0.04 1.80 1.84 1z5lC1 ARG 234 HG2 -0.22 0.00 0.03 -0.04 1.67 1.44 1z5lC1 ARG 234 HG3 -0.18 -0.03 0.02 -0.04 1.67 1.44 1z5lC1 ARG 234 HD2 -0.13 -0.04 0.07 -0.04 3.22 3.09 1z5lC1 ARG 234 HD3 -0.17 0.03 0.04 -0.04 3.22 3.09 1z5lC1 GLY 235 H -0.11 0.61 0.39 -0.55 8.43 8.78 1z5lC1 GLY 235 HA2 -0.04 0.07 0.66 -0.51 4.01 4.19 1z5lC1 GLY 235 HA3 -0.04 -0.02 0.44 -0.51 4.01 3.88 1z5lC1 ASP 236 H 0.00 0.07 0.14 -0.55 8.40 8.06 1z5lC1 ASP 236 HA -0.03 0.15 0.72 -0.75 4.63 4.72 1z5lC1 ASP 236 HB2 0.05 -0.03 0.03 -0.04 2.71 2.72 1z5lC1 ASP 236 HB3 0.08 0.08 0.04 -0.04 2.70 2.86 1z5lC1 PHE 237 H 0.17 0.10 0.15 -0.55 8.34 8.21 1z5lC1 PHE 237 HA 0.14 0.22 0.69 -0.75 4.62 4.91 1z5lC1 PHE 237 HB2 -0.23 -0.06 0.18 -0.04 3.15 3.01 1z5lC1 PHE 237 HB3 -0.48 0.02 -0.02 -0.04 3.06 2.54 1z5lC1 PHE 237 HD2 -0.15 -0.03 0.00 -0.04 7.28 7.07 1z5lC1 PHE 237 HE2 0.12 0.07 -0.01 -0.04 7.38 7.52 1z5lC1 PHE 237 HZ -0.05 -0.03 0.00 -0.04 7.32 7.20 1z5lC1 LEU 238 H 0.42 0.79 0.42 -0.55 8.37 9.46 1z5lC1 LEU 238 HA 0.29 0.17 0.87 -0.75 4.35 4.93 1z5lC1 LEU 238 HB2 0.21 -0.08 0.07 -0.04 1.64 1.80 1z5lC1 LEU 238 HB3 0.08 0.03 0.02 -0.04 1.64 1.73 1z5lC1 LEU 238 HG 0.22 0.20 -0.07 -0.04 1.64 1.95 1z5lC1 LEU 238 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1z5lC1 LEU 238 HD23 0.11 -0.01 -0.27 -0.04 0.89 0.69 1z5lC1 PRO 239 HA -0.31 0.14 0.56 -0.51 4.44 4.32 1z5lC1 PRO 239 HB2 -0.13 0.07 -0.04 -0.04 2.28 2.14 1z5lC1 PRO 239 HB3 -0.22 0.04 0.08 -0.04 2.02 1.87 1z5lC1 PRO 239 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1z5lC1 PRO 239 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1z5lC1 PRO 239 HD2 0.12 0.04 0.21 -0.04 3.68 4.02 1z5lC1 PRO 239 HD3 0.25 0.20 0.22 -0.04 3.65 4.27 1z5lC1 ASN 240 H -0.22 0.74 0.34 -0.55 8.53 8.85 1z5lC1 ASN 240 HA -0.00 0.14 0.78 -0.75 4.76 4.92 1z5lC1 ASN 240 HB2 -0.07 0.08 -0.07 -0.04 2.88 2.78 1z5lC1 ASN 240 HB3 -0.01 -0.14 0.01 -0.04 2.79 2.61 1z5lC1 ASN 240 HD21 0.25 -0.02 -0.18 -0.04 7.03 7.03 1z5lC1 ASN 240 HD22 0.07 -0.05 -0.31 -0.04 7.74 7.40 1z5lC1 ALA 241 H -0.02 0.16 0.10 -0.55 8.40 8.09 1z5lC1 ALA 241 HA -0.03 0.14 0.39 -0.75 4.34 4.08 1z5lC1 ALA 241 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1z5lC1 ASP 242 H -0.04 0.02 -0.29 -0.55 8.40 7.54 1z5lC1 ASP 242 HA -0.05 0.21 0.70 -0.75 4.63 4.74 1z5lC1 ASP 242 HB2 -0.03 0.07 0.15 -0.04 2.71 2.85 1z5lC1 ASP 242 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1z5lC1 GLU 243 H -0.11 0.27 -0.56 -0.55 8.60 7.65 1z5lC1 GLU 243 HA -0.21 0.10 0.31 -0.75 4.29 3.74 1z5lC1 GLU 243 HB2 -0.16 0.12 0.04 -0.04 2.09 2.05 1z5lC1 GLU 243 HB3 -0.17 0.01 0.23 -0.04 1.99 2.02 1z5lC1 GLU 243 HG2 -0.04 -0.01 0.06 -0.04 2.34 2.31 1z5lC1 GLU 243 HG3 -0.07 -0.03 -0.19 -0.04 2.34 2.00 1z5lC1 THR 244 H -0.16 -0.13 -0.35 -0.55 8.28 7.09 1z5lC1 THR 244 HA -0.07 0.31 0.77 -0.75 4.39 4.65 1z5lC1 THR 244 HB -0.00 0.00 -0.27 -0.04 4.32 4.01 1z5lC1 THR 244 HG23 0.02 0.05 -0.23 -0.04 1.22 1.02 1z5lC1 TRP 245 H -0.18 0.55 0.18 -0.55 7.97 7.98 1z5lC1 TRP 245 HA -0.03 0.21 1.08 -0.75 4.62 5.12 1z5lC1 TRP 245 HB2 -1.16 0.04 -0.03 -0.04 3.23 2.04 1z5lC1 TRP 245 HB3 -0.05 0.02 -0.03 -0.04 3.23 3.13 1z5lC1 TRP 245 HD1 -0.07 0.11 -0.13 -0.04 7.22 7.09 1z5lC1 TRP 245 HE1 0.07 -0.06 -0.00 -0.04 10.20 10.17 1z5lC1 TRP 245 HE3 0.15 0.05 -0.46 -0.04 7.59 7.29 1z5lC1 TRP 245 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 1z5lC1 TRP 245 HZ3 0.07 0.07 -0.22 -0.04 7.13 7.00 1z5lC1 TRP 245 HH2 -0.05 -0.01 -0.04 -0.04 7.19 7.04 1z5lC1 TYR 246 H 0.48 0.71 0.38 -0.55 8.29 9.31 1z5lC1 TYR 246 HA 0.22 0.23 1.11 -0.75 4.56 5.37 1z5lC1 TYR 246 HB2 0.15 -0.08 -0.07 -0.04 3.06 3.02 1z5lC1 TYR 246 HB3 0.17 0.07 0.08 -0.04 2.98 3.26 1z5lC1 TYR 246 HD2 0.18 -0.03 -0.26 -0.04 7.15 7.01 1z5lC1 TYR 246 HE2 0.25 -0.03 -0.15 -0.04 6.85 6.88 1z5lC1 LEU 247 H -0.14 0.87 0.44 -0.55 8.37 8.99 1z5lC1 LEU 247 HA 0.02 0.21 0.69 -0.75 4.35 4.51 1z5lC1 LEU 247 HB2 0.04 0.02 -0.18 -0.04 1.64 1.48 1z5lC1 LEU 247 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.49 1z5lC1 LEU 247 HG -0.25 -0.00 -0.12 -0.04 1.64 1.24 1z5lC1 LEU 247 HD13 -0.75 0.04 -0.19 -0.04 0.93 -0.01 1z5lC1 LEU 247 HD23 -0.33 -0.01 -0.15 -0.04 0.89 0.36 1z5lC1 GLN 248 H -0.08 0.23 0.20 -0.55 8.47 8.27 1z5lC1 GLN 248 HA -0.32 0.32 0.87 -0.75 4.36 4.48 1z5lC1 GLN 248 HB2 -0.37 0.05 -0.03 -0.04 2.15 1.76 1z5lC1 GLN 248 HB3 -0.19 -0.03 -0.04 -0.04 2.02 1.72 1z5lC1 GLN 248 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 1z5lC1 GLN 248 HG3 -0.07 0.00 -0.20 -0.04 2.39 2.09 1z5lC1 GLN 248 HE21 0.06 0.00 -0.10 -0.04 6.97 6.89 1z5lC1 GLN 248 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.53 1z5lC1 ALA 249 H -0.18 0.72 0.35 -0.55 8.40 8.74 1z5lC1 ALA 249 HA -0.07 0.30 1.02 -0.75 4.34 4.84 1z5lC1 ALA 249 HB3 -0.13 -0.01 -0.09 -0.04 1.41 1.13 1z5lC1 THR 250 H 0.01 0.63 0.36 -0.55 8.28 8.72 1z5lC1 THR 250 HA -0.01 0.37 1.17 -0.75 4.39 5.17 1z5lC1 THR 250 HB -0.11 -0.01 0.06 -0.04 4.32 4.22 1z5lC1 THR 250 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 1z5lC1 LEU 251 H -0.40 0.50 0.35 -0.55 8.37 8.27 1z5lC1 LEU 251 HA -0.29 0.23 0.72 -0.75 4.35 4.25 1z5lC1 LEU 251 HB2 -0.49 0.02 -0.10 -0.04 1.64 1.04 1z5lC1 LEU 251 HB3 -1.11 -0.08 0.01 -0.04 1.64 0.43 1z5lC1 LEU 251 HG -0.34 0.18 -0.26 -0.04 1.64 1.19 1z5lC1 LEU 251 HD13 -0.20 0.03 -0.24 -0.04 0.93 0.48 1z5lC1 LEU 251 HD23 -0.37 -0.03 -0.14 -0.04 0.89 0.30 1z5lC1 ASP 252 H -0.20 0.23 0.17 -0.55 8.40 8.05 1z5lC1 ASP 252 HA -0.18 0.19 0.89 -0.75 4.63 4.77 1z5lC1 ASP 252 HB2 -0.11 0.00 0.15 -0.04 2.71 2.72 1z5lC1 ASP 252 HB3 -0.11 -0.01 -0.06 -0.04 2.70 2.48 1z5lC1 VAL 253 H -0.13 0.76 0.42 -0.55 8.24 8.74 1z5lC1 VAL 253 HA -0.09 0.13 0.83 -0.75 4.13 4.24 1z5lC1 VAL 253 HB -0.15 -0.02 -0.05 -0.04 2.12 1.86 1z5lC1 VAL 253 HG13 -0.28 0.01 -0.30 -0.04 0.97 0.35 1z5lC1 VAL 253 HG23 -0.30 -0.01 -0.07 -0.04 0.95 0.53 1z5lC1 GLU 254 H -0.03 0.14 0.10 -0.55 8.60 8.26 1z5lC1 GLU 254 HA -0.16 0.08 0.55 -0.75 4.29 4.00 1z5lC1 GLU 254 HB2 -0.05 0.02 -0.05 -0.04 2.09 1.96 1z5lC1 GLU 254 HB3 -0.12 0.05 0.02 -0.04 1.99 1.90 1z5lC1 GLU 254 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1z5lC1 GLU 254 HG3 0.04 -0.02 0.00 -0.04 2.34 2.33 1z5lC1 ALA 255 H -0.14 0.18 0.16 -0.55 8.40 8.06 1z5lC1 ALA 255 HA -0.03 -0.03 0.53 -0.75 4.34 4.05 1z5lC1 ALA 255 HB3 -0.04 0.03 0.18 -0.04 1.41 1.54 1z5lC1 GLY 256 H 0.01 0.05 0.27 -0.55 8.43 8.21 1z5lC1 GLY 256 HA2 0.04 -0.05 0.35 -0.51 4.01 3.84 1z5lC1 GLY 256 HA3 0.01 0.17 0.61 -0.51 4.01 4.29 1z5lC1 GLU 257 H -0.02 0.04 0.18 -0.55 8.60 8.25 1z5lC1 GLU 257 HA -0.01 0.17 0.63 -0.75 4.29 4.32 1z5lC1 GLU 257 HB2 -0.03 0.05 -0.25 -0.04 2.09 1.82 1z5lC1 GLU 257 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.92 1z5lC1 GLU 257 HG2 -0.04 0.03 0.12 -0.04 2.34 2.41 1z5lC1 GLU 257 HG3 -0.01 0.05 0.11 -0.04 2.34 2.45 1z5lC1 GLU 258 H -0.00 -0.21 0.16 -0.55 8.60 8.01 1z5lC1 GLU 258 HA -0.13 0.13 0.34 -0.75 4.29 3.88 1z5lC1 GLU 258 HB2 0.26 -0.03 0.04 -0.04 2.09 2.32 1z5lC1 GLU 258 HB3 0.03 0.02 0.01 -0.04 1.99 2.02 1z5lC1 GLU 258 HG2 -0.22 0.06 -0.02 -0.04 2.34 2.12 1z5lC1 GLU 258 HG3 -0.21 0.05 0.01 -0.04 2.34 2.15 1z5lC1 ALA 259 H 0.11 0.01 -0.26 -0.55 8.40 7.72 1z5lC1 ALA 259 HA 0.20 -0.02 0.38 -0.75 4.34 4.16 1z5lC1 ALA 259 HB3 0.09 0.02 0.00 -0.04 1.41 1.48 1z5lC1 GLY 260 H 0.18 0.07 0.19 -0.55 8.43 8.32 1z5lC1 GLY 260 HA2 0.14 -0.03 0.32 -0.51 4.01 3.92 1z5lC1 GLY 260 HA3 0.11 0.15 0.60 -0.51 4.01 4.36 1z5lC1 LEU 261 H 0.26 0.28 0.02 -0.55 8.37 8.38 1z5lC1 LEU 261 HA 0.22 0.36 1.04 -0.75 4.35 5.23 1z5lC1 LEU 261 HB2 0.21 -0.00 0.12 -0.04 1.64 1.93 1z5lC1 LEU 261 HB3 0.41 -0.04 0.03 -0.04 1.64 2.00 1z5lC1 LEU 261 HG 0.06 0.10 -0.21 -0.04 1.64 1.55 1z5lC1 LEU 261 HD13 -0.22 -0.04 -0.08 -0.04 0.93 0.55 1z5lC1 LEU 261 HD23 0.07 0.00 -0.17 -0.04 0.89 0.76 1z5lC1 ALA 262 H 0.26 0.61 0.44 -0.55 8.40 9.16 1z5lC1 ALA 262 HA 0.09 0.16 0.88 -0.75 4.34 4.72 1z5lC1 ALA 262 HB3 -0.13 -0.01 -0.13 -0.04 1.41 1.10 1z5lC1 CYS 263 H -0.40 0.60 0.34 -0.55 8.50 8.50 1z5lC1 CYS 263 HA -0.85 0.24 0.91 -0.75 4.58 4.13 1z5lC1 CYS 263 HB2 -1.22 -0.02 0.03 -0.04 2.97 1.71 1z5lC1 CYS 263 HB3 -0.47 -0.07 0.13 -0.04 2.97 2.52 1z5lC1 ARG 264 H -0.23 0.67 0.29 -0.55 8.46 8.63 1z5lC1 ARG 264 HA -0.08 0.43 1.04 -0.75 4.34 4.97 1z5lC1 ARG 264 HB2 0.02 -0.03 -0.13 -0.04 1.90 1.73 1z5lC1 ARG 264 HB3 0.33 -0.05 0.07 -0.04 1.80 2.11 1z5lC1 ARG 264 HG2 0.06 -0.02 -0.24 -0.04 1.67 1.43 1z5lC1 ARG 264 HG3 -0.01 0.04 -0.15 -0.04 1.67 1.51 1z5lC1 ARG 264 HD2 0.06 0.01 -0.14 -0.04 3.22 3.11 1z5lC1 ARG 264 HD3 -0.03 -0.02 -0.13 -0.04 3.22 2.99 1z5lC1 VAL 265 H -0.05 0.63 0.29 -0.55 8.24 8.56 1z5lC1 VAL 265 HA 0.11 0.37 1.35 -0.75 4.13 5.20 1z5lC1 VAL 265 HB -0.13 0.02 0.06 -0.04 2.12 2.03 1z5lC1 VAL 265 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 1z5lC1 VAL 265 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.63 1z5lC1 LYS 266 H 0.25 0.72 0.32 -0.55 8.42 9.15 1z5lC1 LYS 266 HA 0.01 0.13 0.91 -0.75 4.32 4.62 1z5lC1 LYS 266 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 1z5lC1 LYS 266 HB3 -0.12 0.04 -0.02 -0.04 1.79 1.65 1z5lC1 LYS 266 HG2 -0.18 0.03 -0.20 -0.04 1.46 1.06 1z5lC1 LYS 266 HG3 -0.15 0.01 -0.23 -0.04 1.46 1.04 1z5lC1 LYS 266 HD2 -1.16 -0.02 -0.08 -0.04 1.69 0.39 1z5lC1 LYS 266 HD3 -0.44 0.02 -0.07 -0.04 1.68 1.15 1z5lC1 LYS 266 HE2 -0.45 0.00 -0.12 -0.04 2.99 2.39 1z5lC1 LYS 266 HE3 -1.39 -0.00 -0.12 -0.04 2.99 1.43 1z5lC1 HIS 267 H 0.07 0.30 0.14 -0.55 8.41 8.37 1z5lC1 HIS 267 HA -0.00 0.23 0.77 -0.75 4.63 4.88 1z5lC1 HIS 267 HB2 -0.05 0.03 -0.21 -0.04 3.26 2.99 1z5lC1 HIS 267 HB3 0.03 -0.07 -0.00 -0.04 3.20 3.12 1z5lC1 HIS 267 HD2 -0.02 0.12 0.13 -0.04 6.97 7.15 1z5lC1 HIS 267 HE1 0.21 0.38 -0.13 -0.04 7.75 8.17 1z5lC1 SER 268 H -0.82 0.33 0.16 -0.55 8.46 7.58 1z5lC1 SER 268 HA -0.11 0.08 0.38 -0.75 4.49 4.09 1z5lC1 SER 268 HB2 -0.10 0.02 0.09 -0.04 3.95 3.92 1z5lC1 SER 268 HB3 -0.17 -0.01 0.11 -0.04 3.93 3.81 1z5lC1 SER 269 H 0.18 0.08 -0.31 -0.55 8.46 7.86 1z5lC1 SER 269 HA 0.10 0.12 0.41 -0.75 4.49 4.37 1z5lC1 SER 269 HB2 0.19 -0.02 -0.29 -0.04 3.95 3.79 1z5lC1 SER 269 HB3 0.35 0.09 -0.16 -0.04 3.93 4.17 1z5lC1 LEU 270 H 0.10 0.31 -0.32 -0.55 8.37 7.91 1z5lC1 LEU 270 HA 0.07 0.09 0.29 -0.75 4.35 4.04 1z5lC1 LEU 270 HB2 0.04 0.10 -0.16 -0.04 1.64 1.58 1z5lC1 LEU 270 HB3 0.04 0.14 0.03 -0.04 1.64 1.81 1z5lC1 LEU 270 HG 0.14 -0.13 -0.04 -0.04 1.64 1.57 1z5lC1 LEU 270 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1z5lC1 LEU 270 HD23 0.06 0.03 -0.03 -0.04 0.89 0.91 1z5lC1 GLY 271 H 0.03 0.25 -0.47 -0.55 8.43 7.68 1z5lC1 GLY 271 HA2 0.00 0.06 0.27 -0.51 4.01 3.84 1z5lC1 GLY 271 HA3 0.01 0.04 0.65 -0.51 4.01 4.20 1z5lC1 GLY 272 H -0.01 0.13 0.10 -0.55 8.43 8.10 1z5lC1 GLY 272 HA2 -0.04 0.20 0.71 -0.51 4.01 4.37 1z5lC1 GLY 272 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.79 1z5lC1 GLN 273 H 0.00 0.40 -0.55 -0.55 8.47 7.78 1z5lC1 GLN 273 HA -0.01 0.07 0.64 -0.75 4.36 4.31 1z5lC1 GLN 273 HB2 0.00 -0.10 0.08 -0.04 2.15 2.09 1z5lC1 GLN 273 HB3 0.01 0.07 0.25 -0.04 2.02 2.32 1z5lC1 GLN 273 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 1z5lC1 GLN 273 HG3 0.01 0.13 -0.01 -0.04 2.39 2.47 1z5lC1 GLN 273 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1z5lC1 GLN 273 HE22 0.00 0.05 0.02 -0.04 7.69 7.73 1z5lC1 ASP 274 H -0.03 0.28 0.00 -0.55 8.40 8.11 1z5lC1 ASP 274 HA -0.01 0.07 0.43 -0.75 4.63 4.37 1z5lC1 ASP 274 HB2 -0.04 -0.04 0.04 -0.04 2.71 2.63 1z5lC1 ASP 274 HB3 -0.04 -0.00 -0.21 -0.04 2.70 2.41 1z5lC1 ILE 275 H -0.01 0.58 0.32 -0.55 8.25 8.58 1z5lC1 ILE 275 HA -0.02 0.18 0.93 -0.75 4.18 4.52 1z5lC1 ILE 275 HB -0.03 -0.09 0.15 -0.04 1.89 1.88 1z5lC1 ILE 275 HG12 0.02 0.07 -0.03 -0.04 1.49 1.51 1z5lC1 ILE 275 HG13 0.01 0.04 -0.01 -0.04 1.21 1.21 1z5lC1 ILE 275 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1z5lC1 ILE 275 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1z5lC1 ILE 276 H -0.06 0.25 0.14 -0.55 8.25 8.03 1z5lC1 ILE 276 HA -0.20 0.48 1.21 -0.75 4.18 4.91 1z5lC1 ILE 276 HB -0.17 -0.03 0.05 -0.04 1.89 1.69 1z5lC1 ILE 276 HG12 -0.07 0.04 -0.32 -0.04 1.49 1.10 1z5lC1 ILE 276 HG13 -0.05 0.02 -0.41 -0.04 1.21 0.74 1z5lC1 ILE 276 HG23 -0.42 -0.01 -0.21 -0.04 0.93 0.25 1z5lC1 ILE 276 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1z5lC1 LEU 277 H -0.30 0.55 0.27 -0.55 8.37 8.35 1z5lC1 LEU 277 HA -0.12 0.18 0.99 -0.75 4.35 4.64 1z5lC1 LEU 277 HB2 -0.13 -0.07 0.08 -0.04 1.64 1.48 1z5lC1 LEU 277 HB3 0.02 0.05 -0.05 -0.04 1.64 1.61 1z5lC1 LEU 277 HG -0.06 -0.04 -0.33 -0.04 1.64 1.17 1z5lC1 LEU 277 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 1z5lC1 LEU 277 HD23 0.05 0.03 -0.02 -0.04 0.89 0.92 1z5lC1 TYR 278 H 0.13 0.21 0.16 -0.55 8.29 8.24 1z5lC1 TYR 278 HA 0.16 0.17 0.84 -0.75 4.56 4.98 1z5lC1 TYR 278 HB2 0.06 0.01 0.12 -0.04 3.06 3.21 1z5lC1 TYR 278 HB3 0.10 -0.01 0.02 -0.04 2.98 3.05 1z5lC1 TYR 278 HD2 0.06 0.02 -0.04 -0.04 7.15 7.15 1z5lC1 TYR 278 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 1z5lC1 TRP 279 H 0.51 0.63 0.25 -0.55 7.97 8.82 1z5lC1 TRP 279 HA 0.19 0.09 0.35 -0.75 4.62 4.49 1z5lC1 TRP 279 HB2 0.38 -0.01 0.01 -0.04 3.23 3.57 1z5lC1 TRP 279 HB3 0.21 0.13 0.14 -0.04 3.23 3.66 1z5lC1 TRP 279 HD1 0.07 0.00 -0.15 -0.04 7.22 7.10 1z5lC1 TRP 279 HE1 0.03 -0.06 -0.05 -0.04 10.20 10.08 1z5lC1 TRP 279 HE3 0.28 -0.00 -0.08 -0.04 7.59 7.74 1z5lC1 TRP 279 HZ2 0.04 -0.02 -0.08 -0.04 7.44 7.35 1z5lC1 TRP 279 HZ3 0.18 -0.04 -0.29 -0.04 7.13 6.94 1z5lC1 TRP 279 HH2 0.09 -0.06 -0.19 -0.04 7.19 6.99