============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 12 1.040 3.056 7.927 23.557 -99.200 -91.000 TRP6 12 1.020 1.428 6.716 22.341 -99.200 -91.000 TRP 14 1.040 4.596 9.557 17.178 -99.200 -91.000 TRP6 14 1.020 4.501 7.203 17.021 -99.200 -91.000 TRP 20 1.040 10.608 32.934 19.920 -99.200 -91.000 TRP6 20 1.020 11.040 33.283 17.620 -99.200 -91.000 HIS 24 0.900 6.437 22.713 24.509 -99.200 -91.000 TRP 35 1.040 10.637 17.256 4.945 -99.200 -91.000 TRP6 35 1.020 10.007 19.503 4.552 -99.200 -91.000 HIS 41 0.900 -2.359 26.917 16.875 -99.200 -91.000 PHE 43 1.000 6.201 26.979 13.121 -99.200 -91.000 TYR 46 0.840 6.692 34.674 19.470 -99.200 -91.000 TRP 52 1.040 10.063 29.015 15.575 -99.200 -91.000 TRP6 52 1.020 8.607 28.295 17.294 -99.200 -91.000 PHE 56 1.000 13.201 15.390 17.237 -99.200 -91.000 HIS 75 0.900 -3.377 24.728 3.166 -99.200 -91.000 TYR 78 0.840 -3.335 29.826 10.238 -99.200 -91.000 HIS 80 0.900 -4.163 34.639 14.653 -99.200 -91.000 HIS 83 0.900 -9.533 28.497 15.912 -99.200 -91.000 TYR 85 0.840 -7.996 24.899 4.000 -99.200 -91.000 TYR 98 0.840 16.972 3.684 10.796 -99.200 -91.000 HIS 103 0.900 9.963 4.782 15.543 -99.200 -91.000 TYR 112 0.840 -6.185 4.270 8.310 -99.200 -91.000 PHE 114 1.000 -7.330 7.755 11.136 -99.200 -91.000 PHE 121 1.000 -3.845 5.641 23.736 -99.200 -91.000 PHE 125 1.000 7.451 17.330 25.800 -99.200 -91.000 TYR 133 0.840 3.112 29.883 33.548 -99.200 -91.000 HIS 137 0.900 8.515 12.359 31.975 -99.200 -91.000 TYR 157 0.840 -15.996 23.043 19.674 -99.200 -91.000 TRP 195 1.040 1.191 3.085 17.766 -99.200 -91.000 TRP6 195 1.020 -0.720 3.690 19.020 -99.200 -91.000 TYR 196 0.840 -1.252 3.792 9.523 -99.200 -91.000 TRP 203 1.040 -10.171 24.876 16.538 -99.200 -91.000 TRP6 203 1.020 -12.359 25.581 17.107 -99.200 -91.000 TYR 216 0.840 -7.165 16.564 18.651 -99.200 -91.000 TRP 225 1.040 -0.522 22.041 1.689 -99.200 -91.000 TRP6 225 1.020 0.757 22.146 3.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oq5A1 ILE 16 HA -0.00 -0.11 0.11 -0.75 4.18 3.42 2oq5A1 ILE 16 HB -0.02 -0.00 -0.18 -0.04 1.89 1.65 2oq5A1 ILE 16 HG12 -0.04 -0.09 -0.22 -0.04 1.49 1.10 2oq5A1 ILE 16 HG13 -0.07 0.10 -0.24 -0.04 1.21 0.96 2oq5A1 ILE 16 HG23 -0.01 -0.04 -0.49 -0.04 0.93 0.35 2oq5A1 ILE 16 HD13 -0.03 -0.02 -0.34 -0.04 0.88 0.44 2oq5A1 VAL 17 H -0.00 0.68 0.12 -0.55 8.24 8.49 2oq5A1 VAL 17 HA 0.01 0.20 0.89 -0.75 4.13 4.48 2oq5A1 VAL 17 HB -0.00 -0.12 -0.09 -0.04 2.12 1.86 2oq5A1 VAL 17 HG13 0.00 0.06 -0.13 -0.04 0.97 0.86 2oq5A1 VAL 17 HG23 0.00 0.03 -0.47 -0.04 0.95 0.47 2oq5A1 GLY 18 H 0.01 0.16 0.19 -0.55 8.43 8.24 2oq5A1 GLY 18 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 2oq5A1 GLY 18 HA3 0.00 0.25 0.58 -0.51 4.01 4.34 2oq5A1 GLY 19 H 0.01 0.08 -0.29 -0.55 8.43 7.69 2oq5A1 GLY 19 HA2 0.03 0.13 0.90 -0.51 4.01 4.56 2oq5A1 GLY 19 HA3 0.01 0.08 0.17 -0.51 4.01 3.77 2oq5A1 THR 20 H 0.05 0.50 0.35 -0.55 8.28 8.63 2oq5A1 THR 20 HA 0.02 0.15 0.89 -0.75 4.39 4.70 2oq5A1 THR 20 HB 0.04 0.02 0.09 -0.04 4.32 4.43 2oq5A1 THR 20 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.06 2oq5A1 GLU 21 H -0.01 0.08 0.16 -0.55 8.60 8.29 2oq5A1 GLU 21 HA 0.06 0.27 0.59 -0.75 4.29 4.46 2oq5A1 GLU 21 HB2 -0.11 -0.07 0.10 -0.04 2.09 1.97 2oq5A1 GLU 21 HB3 -0.30 0.08 0.05 -0.04 1.99 1.78 2oq5A1 GLU 21 HG2 -0.09 0.11 -0.03 -0.04 2.34 2.30 2oq5A1 GLU 21 HG3 -0.06 -0.05 0.05 -0.04 2.34 2.24 2oq5A1 VAL 22 H 0.20 0.49 0.27 -0.55 8.24 8.64 2oq5A1 VAL 22 HA 0.08 0.17 0.94 -0.75 4.13 4.57 2oq5A1 VAL 22 HB 0.10 -0.06 0.06 -0.04 2.12 2.18 2oq5A1 VAL 22 HG13 0.27 0.02 -0.19 -0.04 0.97 1.03 2oq5A1 VAL 22 HG23 0.10 0.04 -0.18 -0.04 0.95 0.87 2oq5A1 GLU 23 H -0.02 0.11 0.13 -0.55 8.60 8.28 2oq5A1 GLU 23 HA 0.05 0.13 0.66 -0.75 4.29 4.38 2oq5A1 GLU 23 HB2 -0.08 -0.01 0.02 -0.04 2.09 1.98 2oq5A1 GLU 23 HB3 -0.04 0.04 0.07 -0.04 1.99 2.03 2oq5A1 GLU 23 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2oq5A1 GLU 23 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.29 2oq5A1 GLU 24 H -0.01 0.13 0.15 -0.55 8.60 8.32 2oq5A1 GLU 24 HA -0.07 0.02 0.47 -0.75 4.29 3.96 2oq5A1 GLU 24 HB2 -0.02 0.01 0.16 -0.04 2.09 2.21 2oq5A1 GLU 24 HB3 -0.03 0.03 0.11 -0.04 1.99 2.06 2oq5A1 GLU 24 HG2 -0.04 0.04 -0.01 -0.04 2.34 2.29 2oq5A1 GLU 24 HG3 -0.03 -0.08 0.12 -0.04 2.34 2.31 2oq5A1 GLY 25 H -0.14 0.15 0.16 -0.55 8.43 8.05 2oq5A1 GLY 25 HA2 -0.16 0.14 0.40 -0.51 4.01 3.87 2oq5A1 GLY 25 HA3 -0.13 0.15 0.58 -0.51 4.01 4.09 2oq5A1 GLU 26 H -0.31 0.29 -0.26 -0.55 8.60 7.78 2oq5A1 GLU 26 HA -0.63 0.12 0.49 -0.75 4.29 3.51 2oq5A1 GLU 26 HB2 -0.56 0.04 0.08 -0.04 2.09 1.61 2oq5A1 GLU 26 HB3 -1.33 -0.01 -0.03 -0.04 1.99 0.59 2oq5A1 GLU 26 HG2 -0.38 0.03 -0.04 -0.04 2.34 1.91 2oq5A1 GLU 26 HG3 -0.26 0.04 -0.11 -0.04 2.34 1.97 2oq5A1 TRP 27 H -0.44 0.06 -0.16 -0.55 7.97 6.88 2oq5A1 TRP 27 HA -1.41 0.20 0.70 -0.75 4.62 3.35 2oq5A1 TRP 27 HB2 -0.45 0.00 0.13 -0.04 3.23 2.87 2oq5A1 TRP 27 HB3 -0.65 -0.02 0.06 -0.04 3.23 2.59 2oq5A1 TRP 27 HD1 -0.24 0.01 -0.13 -0.04 7.22 6.81 2oq5A1 TRP 27 HE1 -0.19 0.00 -0.14 -0.04 10.20 9.84 2oq5A1 TRP 27 HE3 -0.41 -0.02 -0.01 -0.04 7.59 7.11 2oq5A1 TRP 27 HZ2 -0.59 -0.01 -0.11 -0.04 7.44 6.68 2oq5A1 TRP 27 HZ3 -1.89 -0.05 -0.09 -0.04 7.13 5.06 2oq5A1 TRP 27 HH2 -1.19 -0.02 -0.10 -0.04 7.19 5.84 2oq5A1 PRO 28 HA -0.29 0.19 0.41 -0.51 4.44 4.24 2oq5A1 PRO 28 HB2 -0.57 -0.22 -0.17 -0.04 2.28 1.28 2oq5A1 PRO 28 HB3 -0.37 0.12 -0.24 -0.04 2.02 1.50 2oq5A1 PRO 28 HG2 -0.93 0.07 -0.08 -0.04 2.03 1.05 2oq5A1 PRO 28 HG3 -0.81 0.10 -0.08 -0.04 2.03 1.20 2oq5A1 PRO 28 HD2 -1.65 0.12 -0.04 -0.04 3.68 2.06 2oq5A1 PRO 28 HD3 -0.69 0.34 -0.41 -0.04 3.65 2.84 2oq5A1 TRP 29 H -1.27 0.02 -0.34 -0.55 7.97 5.83 2oq5A1 TRP 29 HA 0.07 0.18 0.68 -0.75 4.62 4.79 2oq5A1 TRP 29 HB2 0.08 -0.14 0.19 -0.04 3.23 3.32 2oq5A1 TRP 29 HB3 0.03 0.15 0.09 -0.04 3.23 3.46 2oq5A1 TRP 29 HD1 0.04 0.01 -0.21 -0.04 7.22 7.02 2oq5A1 TRP 29 HE1 -0.02 -0.02 -0.09 -0.04 10.20 10.03 2oq5A1 TRP 29 HE3 -0.08 0.22 -0.33 -0.04 7.59 7.35 2oq5A1 TRP 29 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.31 2oq5A1 TRP 29 HZ3 0.10 0.04 -0.02 -0.04 7.13 7.20 2oq5A1 TRP 29 HH2 -0.40 -0.01 0.00 -0.04 7.19 6.75 2oq5A1 GLN 30 H -0.16 0.32 -0.12 -0.55 8.47 7.96 2oq5A1 GLN 30 HA 0.22 0.09 0.64 -0.75 4.36 4.56 2oq5A1 GLN 30 HB2 -0.04 -0.08 0.13 -0.04 2.15 2.12 2oq5A1 GLN 30 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2oq5A1 GLN 30 HG2 -0.15 -0.06 -0.09 -0.04 2.40 2.05 2oq5A1 GLN 30 HG3 0.19 0.09 -0.29 -0.04 2.39 2.33 2oq5A1 GLN 30 HE21 0.11 -0.08 0.19 -0.04 6.97 7.16 2oq5A1 GLN 30 HE22 0.23 0.35 0.17 -0.04 7.69 8.40 2oq5A1 ALA 31 H 0.17 0.44 0.45 -0.55 8.40 8.91 2oq5A1 ALA 31 HA -0.11 0.33 0.98 -0.75 4.34 4.79 2oq5A1 ALA 31 HB3 -0.09 -0.03 -0.14 -0.04 1.41 1.10 2oq5A1 SER 32 H -0.15 0.59 0.33 -0.55 8.46 8.68 2oq5A1 SER 32 HA 0.21 0.21 0.99 -0.75 4.49 5.14 2oq5A1 SER 32 HB2 -0.35 0.01 -0.04 -0.04 3.95 3.52 2oq5A1 SER 32 HB3 -0.18 0.00 0.08 -0.04 3.93 3.78 2oq5A1 LEU 33 H 0.01 0.90 0.33 -0.55 8.37 9.07 2oq5A1 LEU 33 HA 0.13 0.26 0.95 -0.75 4.35 4.94 2oq5A1 LEU 33 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.62 2oq5A1 LEU 33 HB3 0.03 0.00 -0.07 -0.04 1.64 1.56 2oq5A1 LEU 33 HG -0.01 -0.04 -0.41 -0.04 1.64 1.14 2oq5A1 LEU 33 HD13 -0.22 0.01 -0.22 -0.04 0.93 0.47 2oq5A1 LEU 33 HD23 0.03 0.01 -0.19 -0.04 0.89 0.70 2oq5A1 GLN 34 H 0.29 0.77 0.32 -0.55 8.47 9.30 2oq5A1 GLN 34 HA 0.12 0.27 0.88 -0.75 4.36 4.88 2oq5A1 GLN 34 HB2 0.05 0.00 -0.07 -0.04 2.15 2.09 2oq5A1 GLN 34 HB3 -0.00 -0.12 -0.44 -0.04 2.02 1.42 2oq5A1 GLN 34 HG2 0.04 -0.05 -0.55 -0.04 2.40 1.80 2oq5A1 GLN 34 HG3 0.06 -0.07 -0.69 -0.04 2.39 1.65 2oq5A1 GLN 34 HE21 -0.03 0.05 -0.13 -0.04 6.97 6.81 2oq5A1 GLN 34 HE22 -0.02 -0.10 -0.22 -0.04 7.69 7.31 2oq5A1 TRP 36 H -0.06 0.64 0.22 -0.55 7.97 8.22 2oq5A1 TRP 36 HA -0.79 0.30 0.90 -0.75 4.62 4.27 2oq5A1 TRP 36 HB2 -1.83 0.02 0.01 -0.04 3.23 1.39 2oq5A1 TRP 36 HB3 -0.73 0.03 0.16 -0.04 3.23 2.65 2oq5A1 TRP 36 HD1 -0.61 -0.00 -0.12 -0.04 7.22 6.44 2oq5A1 TRP 36 HE1 -0.37 -0.02 -0.05 -0.04 10.20 9.71 2oq5A1 TRP 36 HE3 -2.42 0.06 -0.19 -0.04 7.59 5.01 2oq5A1 TRP 36 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 2oq5A1 TRP 36 HZ3 -0.10 0.18 -0.15 -0.04 7.13 7.02 2oq5A1 TRP 36 HH2 0.04 -0.09 0.02 -0.04 7.19 7.11 2oq5A1 ASP 37 H -0.81 0.67 0.25 -0.55 8.40 7.96 2oq5A1 ASP 37 HA -0.44 0.05 0.35 -0.75 4.63 3.83 2oq5A1 ASP 37 HB2 -0.39 0.12 -0.16 -0.04 2.71 2.25 2oq5A1 ASP 37 HB3 -0.28 -0.01 0.22 -0.04 2.70 2.59 2oq5A1 GLY 38 H -0.18 0.11 -0.44 -0.55 8.43 7.38 2oq5A1 GLY 38 HA2 -0.07 -0.00 0.15 -0.51 4.01 3.58 2oq5A1 GLY 38 HA3 -0.09 0.10 0.35 -0.51 4.01 3.86 2oq5A1 SER 39 H -0.08 0.45 -0.45 -0.55 8.46 7.83 2oq5A1 SER 39 HA 0.01 0.16 0.97 -0.75 4.49 4.87 2oq5A1 SER 39 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 2oq5A1 SER 39 HB3 0.03 0.02 -0.03 -0.04 3.93 3.91 2oq5A1 HIS 40 H 0.11 0.14 0.08 -0.55 8.41 8.20 2oq5A1 HIS 40 HA 0.04 0.11 0.40 -0.75 4.63 4.43 2oq5A1 HIS 40 HB2 -0.09 0.00 0.03 -0.04 3.26 3.16 2oq5A1 HIS 40 HB3 -0.00 -0.02 0.09 -0.04 3.20 3.22 2oq5A1 HIS 40 HD2 0.08 -0.07 -0.29 -0.04 6.97 6.65 2oq5A1 HIS 40 HE1 0.19 0.00 -0.14 -0.04 7.75 7.77 2oq5A1 ARG 41 H -0.26 0.56 0.51 -0.55 8.46 8.72 2oq5A1 ARG 41 HA -0.03 0.15 1.02 -0.75 4.34 4.73 2oq5A1 ARG 41 HB2 0.26 0.03 0.11 -0.04 1.90 2.25 2oq5A1 ARG 41 HB3 0.13 -0.05 0.08 -0.04 1.80 1.92 2oq5A1 ARG 41 HG2 0.01 0.03 -0.02 -0.04 1.67 1.64 2oq5A1 ARG 41 HG3 -0.03 0.12 -0.17 -0.04 1.67 1.55 2oq5A1 ARG 41 HD2 -0.36 -0.02 0.01 -0.04 3.22 2.82 2oq5A1 ARG 41 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2oq5A1 CYS 42 H -0.35 0.31 0.40 -0.55 8.50 8.31 2oq5A1 CYS 42 HA -0.08 0.11 0.76 -0.75 4.58 4.62 2oq5A1 CYS 42 HB2 -0.20 -0.09 -0.04 -0.04 2.97 2.60 2oq5A1 CYS 42 HB3 -0.18 0.25 0.08 -0.04 2.97 3.07 2oq5A1 GLY 43 H 0.03 0.61 0.13 -0.55 8.43 8.66 2oq5A1 GLY 43 HA2 0.20 0.23 0.98 -0.51 4.01 4.90 2oq5A1 GLY 43 HA3 0.14 -0.02 0.37 -0.51 4.01 4.00 2oq5A1 ALA 44 H 0.12 0.46 0.36 -0.55 8.40 8.80 2oq5A1 ALA 44 HA 0.07 0.35 0.63 -0.75 4.34 4.64 2oq5A1 ALA 44 HB3 0.06 -0.03 -0.18 -0.04 1.41 1.22 2oq5A1 THR 45 H 0.14 0.55 0.37 -0.55 8.28 8.79 2oq5A1 THR 45 HA 0.26 0.34 1.07 -0.75 4.39 5.31 2oq5A1 THR 45 HB 0.11 -0.05 0.09 -0.04 4.32 4.43 2oq5A1 THR 45 HG23 0.10 0.01 -0.12 -0.04 1.22 1.16 2oq5A1 LEU 46 H 0.35 0.62 0.28 -0.55 8.37 9.08 2oq5A1 LEU 46 HA 0.26 0.15 0.72 -0.75 4.35 4.73 2oq5A1 LEU 46 HB2 0.38 0.08 0.04 -0.04 1.64 2.10 2oq5A1 LEU 46 HB3 0.29 -0.03 0.08 -0.04 1.64 1.94 2oq5A1 LEU 46 HG 0.16 -0.08 -0.19 -0.04 1.64 1.48 2oq5A1 LEU 46 HD13 0.16 0.03 -0.06 -0.04 0.93 1.02 2oq5A1 LEU 46 HD23 -0.01 -0.02 -0.32 -0.04 0.89 0.50 2oq5A1 ILE 47 H 0.20 0.55 0.40 -0.55 8.25 8.85 2oq5A1 ILE 47 HA 0.09 0.20 1.01 -0.75 4.18 4.73 2oq5A1 ILE 47 HB 0.05 -0.03 0.06 -0.04 1.89 1.93 2oq5A1 ILE 47 HG12 0.19 0.08 -0.21 -0.04 1.49 1.51 2oq5A1 ILE 47 HG13 0.17 -0.03 -0.21 -0.04 1.21 1.10 2oq5A1 ILE 47 HG23 0.07 0.02 -0.17 -0.04 0.93 0.80 2oq5A1 ILE 47 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.69 2oq5A1 ASN 48 H 0.20 0.43 0.30 -0.55 8.53 8.91 2oq5A1 ASN 48 HA 0.12 0.16 0.58 -0.75 4.76 4.87 2oq5A1 ASN 48 HB2 0.16 0.16 -0.16 -0.04 2.88 2.99 2oq5A1 ASN 48 HB3 0.39 -0.10 -0.00 -0.04 2.79 3.04 2oq5A1 ASN 48 HD21 0.11 0.04 0.06 -0.04 7.03 7.19 2oq5A1 ASN 48 HD22 0.09 0.12 0.11 -0.04 7.74 8.02 2oq5A1 ALA 49 H 0.11 0.19 0.15 -0.55 8.40 8.30 2oq5A1 ALA 49 HA 0.06 0.19 0.44 -0.75 4.34 4.28 2oq5A1 ALA 49 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2oq5A1 THR 50 H 0.13 -0.02 -0.33 -0.55 8.28 7.51 2oq5A1 THR 50 HA -0.06 0.30 0.93 -0.75 4.39 4.80 2oq5A1 THR 50 HB -0.30 0.08 0.10 -0.04 4.32 4.17 2oq5A1 THR 50 HG23 -0.04 -0.01 -0.26 -0.04 1.22 0.87 2oq5A1 TRP 51 H 0.23 0.21 -0.12 -0.55 7.97 7.74 2oq5A1 TRP 51 HA 0.05 0.38 1.21 -0.75 4.62 5.50 2oq5A1 TRP 51 HB2 0.03 -0.13 -0.01 -0.04 3.23 3.08 2oq5A1 TRP 51 HB3 0.03 0.07 -0.09 -0.04 3.23 3.20 2oq5A1 TRP 51 HD1 0.01 -0.13 -0.16 -0.04 7.22 6.90 2oq5A1 TRP 51 HE1 -0.02 0.05 -0.05 -0.04 10.20 10.15 2oq5A1 TRP 51 HE3 -0.00 0.04 -0.16 -0.04 7.59 7.43 2oq5A1 TRP 51 HZ2 -0.04 0.05 -0.01 -0.04 7.44 7.39 2oq5A1 TRP 51 HZ3 -0.05 -0.05 -0.29 -0.04 7.13 6.70 2oq5A1 TRP 51 HH2 -0.06 0.02 -0.10 -0.04 7.19 7.02 2oq5A1 LEU 52 H 0.32 0.65 0.37 -0.55 8.37 9.16 2oq5A1 LEU 52 HA 0.23 0.28 1.02 -0.75 4.35 5.13 2oq5A1 LEU 52 HB2 0.16 -0.04 0.02 -0.04 1.64 1.74 2oq5A1 LEU 52 HB3 0.16 0.02 -0.10 -0.04 1.64 1.68 2oq5A1 LEU 52 HG 0.20 -0.02 -0.30 -0.04 1.64 1.47 2oq5A1 LEU 52 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.74 2oq5A1 LEU 52 HD23 0.34 0.00 -0.29 -0.04 0.89 0.90 2oq5A1 VAL 53 H 0.17 0.62 0.39 -0.55 8.24 8.87 2oq5A1 VAL 53 HA 0.18 0.25 1.09 -0.75 4.13 4.90 2oq5A1 VAL 53 HB 0.13 -0.07 0.02 -0.04 2.12 2.16 2oq5A1 VAL 53 HG13 0.09 0.03 -0.00 -0.04 0.97 1.04 2oq5A1 VAL 53 HG23 0.16 0.02 0.08 -0.04 0.95 1.16 2oq5A1 SER 54 H 0.14 0.60 0.27 -0.55 8.46 8.93 2oq5A1 SER 54 HA 0.04 0.40 0.73 -0.75 4.49 4.90 2oq5A1 SER 54 HB2 0.06 -0.00 -0.18 -0.04 3.95 3.78 2oq5A1 SER 54 HB3 0.11 -0.04 -0.11 -0.04 3.93 3.85 2oq5A1 ALA 55 H -0.16 0.23 0.20 -0.55 8.40 8.12 2oq5A1 ALA 55 HA -0.07 0.28 0.77 -0.75 4.34 4.56 2oq5A1 ALA 55 HB3 -0.28 0.02 0.08 -0.04 1.41 1.18 2oq5A1 ALA 56 H -0.19 0.13 -0.35 -0.55 8.40 7.44 2oq5A1 ALA 56 HA -0.10 0.14 0.26 -0.75 4.34 3.88 2oq5A1 ALA 56 HB3 -0.74 0.07 0.07 -0.04 1.41 0.77 2oq5A1 HIS 57 H -0.21 0.10 -0.20 -0.55 8.41 7.56 2oq5A1 HIS 57 HA -0.05 0.09 0.29 -0.75 4.63 4.21 2oq5A1 HIS 57 HB2 0.13 0.03 0.08 -0.04 3.26 3.46 2oq5A1 HIS 57 HB3 0.14 0.03 0.04 -0.04 3.20 3.37 2oq5A1 HIS 57 HD2 0.01 0.00 -0.25 -0.04 6.97 6.68 2oq5A1 HIS 57 HE1 0.03 0.11 0.18 -0.04 7.75 8.03 2oq5A1 CYS 58 H -0.52 0.24 -0.68 -0.55 8.50 6.99 2oq5A1 CYS 58 HA -0.24 0.07 0.35 -0.75 4.58 4.00 2oq5A1 CYS 58 HB2 -0.97 0.19 -0.02 -0.04 2.97 2.13 2oq5A1 CYS 58 HB3 -0.94 0.01 -0.06 -0.04 2.97 1.94 2oq5A1 PHE 60 H -0.18 0.44 -0.37 -0.55 8.34 7.68 2oq5A1 PHE 60 HA 0.12 0.30 0.74 -0.75 4.62 5.03 2oq5A1 PHE 60 HB2 -0.08 0.04 -0.04 -0.04 3.15 3.03 2oq5A1 PHE 60 HB3 -0.00 -0.00 0.04 -0.04 3.06 3.05 2oq5A1 PHE 60 HD2 -0.22 0.11 -0.12 -0.04 7.28 7.01 2oq5A1 PHE 60 HE2 -1.33 -0.04 -0.23 -0.04 7.38 5.74 2oq5A1 PHE 60 HZ -0.56 -0.02 -0.21 -0.04 7.32 6.49 2oq5A1 THR 61 H 0.00 0.27 -0.34 -0.55 8.28 7.66 2oq5A1 THR 61 HA 0.06 0.09 0.29 -0.75 4.39 4.07 2oq5A1 THR 61 HB -0.14 0.03 0.08 -0.04 4.32 4.24 2oq5A1 THR 61 HG23 -0.41 -0.01 -0.12 -0.04 1.22 0.63 2oq5A1 THR 62 H -0.17 0.07 -0.14 -0.55 8.28 7.49 2oq5A1 THR 62 HA -0.25 0.21 0.79 -0.75 4.39 4.38 2oq5A1 THR 62 HB -0.72 0.00 -0.03 -0.04 4.32 3.53 2oq5A1 THR 62 HG23 -0.27 -0.00 -0.06 -0.04 1.22 0.84 2oq5A1 TYR 63 H -0.24 0.12 -0.11 -0.55 8.29 7.51 2oq5A1 TYR 63 HA -0.53 0.09 0.76 -0.75 4.56 4.12 2oq5A1 TYR 63 HB2 -0.57 0.09 0.16 -0.04 3.06 2.69 2oq5A1 TYR 63 HB3 -3.07 -0.01 0.01 -0.04 2.98 -0.13 2oq5A1 TYR 63 HD2 -0.69 0.04 -0.01 -0.04 7.15 6.45 2oq5A1 TYR 63 HE2 -0.20 0.01 -0.03 -0.04 6.85 6.58 2oq5A1 LYS 64 H 0.11 0.18 -0.02 -0.55 8.42 8.14 2oq5A1 LYS 64 HA 0.47 0.26 0.91 -0.75 4.32 5.21 2oq5A1 LYS 64 HB2 0.14 -0.05 0.11 -0.04 1.87 2.02 2oq5A1 LYS 64 HB3 0.16 0.31 -0.14 -0.04 1.79 2.08 2oq5A1 LYS 64 HG2 0.07 0.04 -0.09 -0.04 1.46 1.45 2oq5A1 LYS 64 HG3 0.12 -0.07 -0.11 -0.04 1.46 1.36 2oq5A1 LYS 64 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.65 2oq5A1 LYS 64 HD3 0.06 0.14 -0.06 -0.04 1.68 1.78 2oq5A1 LYS 64 HE2 0.02 0.05 -0.00 -0.04 2.99 3.02 2oq5A1 LYS 64 HE3 0.05 -0.07 -0.02 -0.04 2.99 2.92 2oq5A1 ASN 64 H 0.54 0.06 -0.08 -0.55 8.53 8.51 2oq5A1 ASN 64 HA 0.25 0.20 0.65 -0.75 4.76 5.10 2oq5A1 ASN 64 HB2 0.30 0.04 0.08 -0.04 2.88 3.27 2oq5A1 ASN 64 HB3 0.50 -0.03 0.13 -0.04 2.79 3.35 2oq5A1 ASN 64 HD21 0.05 0.03 -0.02 -0.04 7.03 7.04 2oq5A1 ASN 64 HD22 0.11 0.02 -0.00 -0.04 7.74 7.83 2oq5A1 PRO 64 HA 0.36 0.05 0.27 -0.51 4.44 4.62 2oq5A1 PRO 64 HB2 0.08 0.06 -0.04 -0.04 2.28 2.34 2oq5A1 PRO 64 HB3 0.05 -0.01 -0.31 -0.04 2.02 1.72 2oq5A1 PRO 64 HG2 0.04 0.06 0.05 -0.04 2.03 2.15 2oq5A1 PRO 64 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 2oq5A1 PRO 64 HD2 0.12 0.03 0.23 -0.04 3.68 4.02 2oq5A1 PRO 64 HD3 0.16 0.44 0.45 -0.04 3.65 4.67 2oq5A1 ALA 64 H 0.11 0.07 -0.22 -0.55 8.40 7.81 2oq5A1 ALA 64 HA 0.03 0.14 0.43 -0.75 4.34 4.19 2oq5A1 ALA 64 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 2oq5A1 ARG 64 H -0.02 0.33 -0.36 -0.55 8.46 7.86 2oq5A1 ARG 64 HA -0.36 0.20 0.89 -0.75 4.34 4.32 2oq5A1 ARG 64 HB2 -1.48 0.07 0.06 -0.04 1.90 0.51 2oq5A1 ARG 64 HB3 -1.55 -0.11 0.18 -0.04 1.80 0.28 2oq5A1 ARG 64 HG2 -0.33 0.07 -0.20 -0.04 1.67 1.17 2oq5A1 ARG 64 HG3 -0.29 -0.04 -0.06 -0.04 1.67 1.24 2oq5A1 ARG 64 HD2 -0.58 -0.01 0.03 -0.04 3.22 2.62 2oq5A1 ARG 64 HD3 -0.25 0.00 -0.02 -0.04 3.22 2.91 2oq5A1 TRP 64 H 0.23 0.40 -0.18 -0.55 7.97 7.87 2oq5A1 TRP 64 HA 0.11 0.29 0.96 -0.75 4.62 5.23 2oq5A1 TRP 64 HB2 0.16 0.08 0.10 -0.04 3.23 3.53 2oq5A1 TRP 64 HB3 0.19 -0.02 -0.10 -0.04 3.23 3.25 2oq5A1 TRP 64 HD1 0.42 0.03 -0.45 -0.04 7.22 7.18 2oq5A1 TRP 64 HE1 0.46 0.40 -0.19 -0.04 10.20 10.83 2oq5A1 TRP 64 HE3 0.18 0.07 -0.24 -0.04 7.59 7.57 2oq5A1 TRP 64 HZ2 0.01 0.14 0.07 -0.04 7.44 7.62 2oq5A1 TRP 64 HZ3 -0.00 -0.02 -0.42 -0.04 7.13 6.65 2oq5A1 TRP 64 HH2 -0.12 -0.01 -0.05 -0.04 7.19 6.97 2oq5A1 THR 65 H 0.31 0.54 0.39 -0.55 8.28 8.98 2oq5A1 THR 65 HA 0.12 0.20 0.91 -0.75 4.39 4.86 2oq5A1 THR 65 HB 0.03 0.05 0.07 -0.04 4.32 4.43 2oq5A1 THR 65 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.94 2oq5A1 ALA 66 H 0.05 0.71 0.36 -0.55 8.40 8.98 2oq5A1 ALA 66 HA -0.04 0.39 1.10 -0.75 4.34 5.05 2oq5A1 ALA 66 HB3 -0.07 -0.02 -0.07 -0.04 1.41 1.21 2oq5A1 SER 67 H -0.25 0.50 0.39 -0.55 8.46 8.55 2oq5A1 SER 67 HA -0.11 0.29 1.09 -0.75 4.49 5.01 2oq5A1 SER 67 HB2 -0.05 0.04 0.15 -0.04 3.95 4.05 2oq5A1 SER 67 HB3 -0.06 -0.04 -0.04 -0.04 3.93 3.74 2oq5A1 PHE 68 H 0.15 0.36 0.34 -0.55 8.34 8.64 2oq5A1 PHE 68 HA 0.08 0.32 1.01 -0.75 4.62 5.28 2oq5A1 PHE 68 HB2 0.03 -0.08 0.04 -0.04 3.15 3.10 2oq5A1 PHE 68 HB3 0.04 0.06 0.14 -0.04 3.06 3.26 2oq5A1 PHE 68 HD2 0.06 0.16 -0.14 -0.04 7.28 7.32 2oq5A1 PHE 68 HE2 0.08 -0.02 -0.24 -0.04 7.38 7.16 2oq5A1 PHE 68 HZ 0.07 -0.03 -0.21 -0.04 7.32 7.11 2oq5A1 GLY 69 H 0.19 0.31 0.21 -0.55 8.43 8.59 2oq5A1 GLY 69 HA2 0.05 0.02 0.38 -0.51 4.01 3.95 2oq5A1 GLY 69 HA3 0.07 0.10 0.93 -0.51 4.01 4.61 2oq5A1 VAL 69 H -0.01 0.10 0.15 -0.55 8.24 7.93 2oq5A1 VAL 69 HA -0.02 0.23 0.74 -0.75 4.13 4.33 2oq5A1 VAL 69 HB -0.33 0.05 0.10 -0.04 2.12 1.90 2oq5A1 VAL 69 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.59 2oq5A1 VAL 69 HG23 -0.14 -0.01 -0.05 -0.04 0.95 0.71 2oq5A1 THR 74 H 0.02 0.16 -0.15 -0.55 8.28 7.76 2oq5A1 THR 74 HA 0.08 0.44 1.04 -0.75 4.39 5.19 2oq5A1 THR 74 HB -0.00 -0.14 0.00 -0.04 4.32 4.15 2oq5A1 THR 74 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.93 2oq5A1 ILE 75 H -0.09 0.42 0.24 -0.55 8.25 8.27 2oq5A1 ILE 75 HA -0.24 0.13 0.58 -0.75 4.18 3.90 2oq5A1 ILE 75 HB -0.17 -0.05 0.13 -0.04 1.89 1.77 2oq5A1 ILE 75 HG12 -0.78 -0.02 -0.09 -0.04 1.49 0.55 2oq5A1 ILE 75 HG13 -0.92 0.04 -0.10 -0.04 1.21 0.19 2oq5A1 ILE 75 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 2oq5A1 ILE 75 HD13 -0.49 0.01 -0.01 -0.04 0.88 0.34 2oq5A1 LYS 76 H -0.04 -0.01 0.01 -0.55 8.42 7.82 2oq5A1 LYS 76 HA -0.03 0.08 0.30 -0.75 4.32 3.92 2oq5A1 LYS 76 HB2 0.00 -0.07 0.14 -0.04 1.87 1.89 2oq5A1 LYS 76 HB3 0.00 0.08 0.14 -0.04 1.79 1.97 2oq5A1 LYS 76 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.40 2oq5A1 LYS 76 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 2oq5A1 LYS 76 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2oq5A1 LYS 76 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2oq5A1 LYS 76 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2oq5A1 LYS 76 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2oq5A1 PRO 77 HA -0.00 0.18 0.63 -0.51 4.44 4.74 2oq5A1 PRO 77 HB2 0.01 -0.01 0.16 -0.04 2.28 2.39 2oq5A1 PRO 77 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2oq5A1 PRO 77 HG2 0.01 0.01 0.03 -0.04 2.03 2.05 2oq5A1 PRO 77 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 2oq5A1 PRO 77 HD2 0.01 0.05 -0.02 -0.04 3.68 3.68 2oq5A1 PRO 77 HD3 0.01 0.02 0.10 -0.04 3.65 3.73 2oq5A1 SER 78 H -0.01 0.55 -0.21 -0.55 8.46 8.23 2oq5A1 SER 78 HA 0.00 0.09 0.30 -0.75 4.49 4.12 2oq5A1 SER 78 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 2oq5A1 SER 78 HB3 -0.03 0.17 0.04 -0.04 3.93 4.08 2oq5A1 LYS 79 H 0.05 0.25 0.27 -0.55 8.42 8.43 2oq5A1 LYS 79 HA 0.03 0.05 0.45 -0.75 4.32 4.09 2oq5A1 LYS 79 HB2 0.08 0.03 0.04 -0.04 1.87 1.98 2oq5A1 LYS 79 HB3 0.04 -0.04 0.01 -0.04 1.79 1.76 2oq5A1 LYS 79 HG2 0.02 0.05 0.09 -0.04 1.46 1.58 2oq5A1 LYS 79 HG3 0.03 -0.02 0.17 -0.04 1.46 1.61 2oq5A1 LYS 79 HD2 0.01 -0.09 0.05 -0.04 1.69 1.62 2oq5A1 LYS 79 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2oq5A1 LYS 79 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 2oq5A1 LYS 79 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 2oq5A1 MET 80 H 0.12 0.20 -0.01 -0.55 8.47 8.23 2oq5A1 MET 80 HA 0.06 0.11 0.43 -0.75 4.52 4.37 2oq5A1 MET 80 HB2 0.08 0.06 0.09 -0.04 2.15 2.33 2oq5A1 MET 80 HB3 0.05 0.12 -0.07 -0.04 2.03 2.09 2oq5A1 MET 80 HG2 0.13 -0.12 -0.13 -0.04 2.63 2.47 2oq5A1 MET 80 HG3 0.28 0.01 -0.18 -0.04 2.56 2.63 2oq5A1 MET 80 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.93 2oq5A1 LYS 81 H 0.08 0.21 0.19 -0.55 8.42 8.34 2oq5A1 LYS 81 HA 0.10 0.33 1.13 -0.75 4.32 5.14 2oq5A1 LYS 81 HB2 0.03 -0.05 0.04 -0.04 1.87 1.85 2oq5A1 LYS 81 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 2oq5A1 LYS 81 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2oq5A1 LYS 81 HG3 0.02 -0.04 -0.20 -0.04 1.46 1.19 2oq5A1 LYS 81 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 2oq5A1 LYS 81 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.54 2oq5A1 LYS 81 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2oq5A1 LYS 81 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2oq5A1 ARG 82 H 0.09 0.66 0.42 -0.55 8.46 9.07 2oq5A1 ARG 82 HA 0.07 0.11 0.83 -0.75 4.34 4.59 2oq5A1 ARG 82 HB2 0.23 -0.02 0.01 -0.04 1.90 2.08 2oq5A1 ARG 82 HB3 0.10 -0.02 0.11 -0.04 1.80 1.96 2oq5A1 ARG 82 HG2 0.22 -0.03 -0.53 -0.04 1.67 1.28 2oq5A1 ARG 82 HG3 0.19 0.02 -0.13 -0.04 1.67 1.71 2oq5A1 ARG 82 HD2 0.04 -0.12 0.09 -0.04 3.22 3.19 2oq5A1 ARG 82 HD3 0.06 0.03 0.16 -0.04 3.22 3.43 2oq5A1 GLY 83 H 0.03 0.07 0.21 -0.55 8.43 8.20 2oq5A1 GLY 83 HA2 0.06 0.27 0.91 -0.51 4.01 4.73 2oq5A1 GLY 83 HA3 0.03 0.06 0.39 -0.51 4.01 3.97 2oq5A1 LEU 85 H 0.07 0.44 0.20 -0.55 8.37 8.53 2oq5A1 LEU 85 HA -0.02 0.18 0.95 -0.75 4.35 4.71 2oq5A1 LEU 85 HB2 0.11 0.16 0.09 -0.04 1.64 1.96 2oq5A1 LEU 85 HB3 -0.03 -0.03 -0.10 -0.04 1.64 1.45 2oq5A1 LEU 85 HG 0.16 0.03 -0.37 -0.04 1.64 1.41 2oq5A1 LEU 85 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2oq5A1 LEU 85 HD23 0.02 0.01 -0.35 -0.04 0.89 0.53 2oq5A1 ARG 86 H -0.10 0.72 0.19 -0.55 8.46 8.72 2oq5A1 ARG 86 HA -0.03 0.11 0.70 -0.75 4.34 4.37 2oq5A1 ARG 86 HB2 -0.08 -0.01 -0.12 -0.04 1.90 1.65 2oq5A1 ARG 86 HB3 -0.15 0.06 -0.06 -0.04 1.80 1.61 2oq5A1 ARG 86 HG2 -0.06 -0.03 -0.19 -0.04 1.67 1.35 2oq5A1 ARG 86 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.58 2oq5A1 ARG 86 HD2 -0.13 0.00 -0.08 -0.04 3.22 2.98 2oq5A1 ARG 86 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.04 2oq5A1 ARG 87 H -0.12 0.27 0.19 -0.55 8.46 8.25 2oq5A1 ARG 87 HA -0.04 0.13 0.73 -0.75 4.34 4.41 2oq5A1 ARG 87 HB2 -0.04 0.12 -0.28 -0.04 1.90 1.65 2oq5A1 ARG 87 HB3 -0.11 -0.07 -0.04 -0.04 1.80 1.53 2oq5A1 ARG 87 HG2 0.05 -0.04 -0.29 -0.04 1.67 1.36 2oq5A1 ARG 87 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 2oq5A1 ARG 87 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2oq5A1 ARG 87 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2oq5A1 ILE 88 H -0.06 0.27 0.18 -0.55 8.25 8.09 2oq5A1 ILE 88 HA -0.20 0.26 1.04 -0.75 4.18 4.53 2oq5A1 ILE 88 HB -0.22 0.03 0.11 -0.04 1.89 1.76 2oq5A1 ILE 88 HG12 -0.75 0.03 -0.10 -0.04 1.49 0.62 2oq5A1 ILE 88 HG13 -0.24 -0.13 -0.41 -0.04 1.21 0.39 2oq5A1 ILE 88 HG23 -0.76 -0.00 -0.19 -0.04 0.93 -0.06 2oq5A1 ILE 88 HD13 -0.52 0.04 -0.19 -0.04 0.88 0.17 2oq5A1 ILE 89 H 0.03 0.77 0.29 -0.55 8.25 8.79 2oq5A1 ILE 89 HA 0.08 0.19 0.99 -0.75 4.18 4.69 2oq5A1 ILE 89 HB 0.15 -0.09 0.13 -0.04 1.89 2.03 2oq5A1 ILE 89 HG12 0.08 0.06 -0.09 -0.04 1.49 1.50 2oq5A1 ILE 89 HG13 0.14 -0.09 -0.39 -0.04 1.21 0.83 2oq5A1 ILE 89 HG23 0.14 0.00 -0.16 -0.04 0.93 0.87 2oq5A1 ILE 89 HD13 0.11 -0.00 -0.09 -0.04 0.88 0.86 2oq5A1 VAL 90 H 0.13 0.23 0.13 -0.55 8.24 8.18 2oq5A1 VAL 90 HA 0.16 0.14 0.97 -0.75 4.13 4.64 2oq5A1 VAL 90 HB 0.11 0.02 0.05 -0.04 2.12 2.26 2oq5A1 VAL 90 HG13 0.06 0.04 -0.03 -0.04 0.97 1.00 2oq5A1 VAL 90 HG23 0.08 0.00 -0.13 -0.04 0.95 0.86 2oq5A1 HIS 91 H 0.02 0.42 0.30 -0.55 8.41 8.60 2oq5A1 HIS 91 HA -0.02 0.01 0.45 -0.75 4.63 4.30 2oq5A1 HIS 91 HB2 -0.80 0.08 0.19 -0.04 3.26 2.69 2oq5A1 HIS 91 HB3 -0.19 0.10 0.24 -0.04 3.20 3.31 2oq5A1 HIS 91 HD2 -2.27 0.03 -0.01 -0.04 6.97 4.68 2oq5A1 HIS 91 HE1 -0.42 0.05 0.00 -0.04 7.75 7.34 2oq5A1 GLU 92 H -0.22 0.11 0.21 -0.55 8.60 8.15 2oq5A1 GLU 92 HA 0.05 0.15 0.40 -0.75 4.29 4.13 2oq5A1 GLU 92 HB2 -0.07 -0.05 0.03 -0.04 2.09 1.96 2oq5A1 GLU 92 HB3 -0.00 0.03 0.09 -0.04 1.99 2.07 2oq5A1 GLU 92 HG2 0.03 0.01 0.06 -0.04 2.34 2.39 2oq5A1 GLU 92 HG3 0.06 0.08 0.11 -0.04 2.34 2.55 2oq5A1 LYS 93 H 0.37 -0.03 -0.26 -0.55 8.42 7.95 2oq5A1 LYS 93 HA -0.09 0.22 0.71 -0.75 4.32 4.40 2oq5A1 LYS 93 HB2 -0.99 -0.06 -0.02 -0.04 1.87 0.77 2oq5A1 LYS 93 HB3 -0.61 -0.00 0.06 -0.04 1.79 1.19 2oq5A1 LYS 93 HG2 -0.18 0.07 -0.06 -0.04 1.46 1.26 2oq5A1 LYS 93 HG3 -0.15 -0.07 -0.06 -0.04 1.46 1.13 2oq5A1 LYS 93 HD2 -0.67 -0.03 -0.02 -0.04 1.69 0.93 2oq5A1 LYS 93 HD3 -0.41 0.01 -0.01 -0.04 1.68 1.22 2oq5A1 LYS 93 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.88 2oq5A1 LYS 93 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2oq5A1 TYR 94 H 0.19 0.36 -0.34 -0.55 8.29 7.95 2oq5A1 TYR 94 HA 0.03 0.14 0.46 -0.75 4.56 4.43 2oq5A1 TYR 94 HB2 0.03 0.13 0.13 -0.04 3.06 3.32 2oq5A1 TYR 94 HB3 0.05 0.15 0.10 -0.04 2.98 3.24 2oq5A1 TYR 94 HD2 0.05 0.12 -0.29 -0.04 7.15 6.98 2oq5A1 TYR 94 HE2 0.07 0.03 -0.16 -0.04 6.85 6.74 2oq5A1 LYS 95 H -0.58 0.20 -0.01 -0.55 8.42 7.47 2oq5A1 LYS 95 HA -0.27 0.12 0.73 -0.75 4.32 4.14 2oq5A1 LYS 95 HB2 -0.13 0.10 -0.27 -0.04 1.87 1.53 2oq5A1 LYS 95 HB3 -0.19 -0.09 0.08 -0.04 1.79 1.55 2oq5A1 LYS 95 HG2 -0.11 -0.07 -0.04 -0.04 1.46 1.21 2oq5A1 LYS 95 HG3 -0.15 0.12 -0.19 -0.04 1.46 1.19 2oq5A1 LYS 95 HD2 -0.09 0.01 0.08 -0.04 1.69 1.65 2oq5A1 LYS 95 HD3 -0.06 0.01 0.00 -0.04 1.68 1.59 2oq5A1 LYS 95 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 2oq5A1 LYS 95 HE3 -0.06 0.07 0.00 -0.04 2.99 2.96 2oq5A1 HIS 96 H -0.27 0.15 0.03 -0.55 8.41 7.77 2oq5A1 HIS 96 HA -0.35 0.10 0.41 -0.75 4.63 4.03 2oq5A1 HIS 96 HB2 -0.00 -0.00 0.06 -0.04 3.26 3.28 2oq5A1 HIS 96 HB3 -0.09 0.02 0.05 -0.04 3.20 3.15 2oq5A1 HIS 96 HD2 -0.06 0.00 -0.13 -0.04 6.97 6.73 2oq5A1 HIS 96 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.68 2oq5A1 PRO 97 HA -1.15 0.02 0.34 -0.51 4.44 3.14 2oq5A1 PRO 97 HB2 -0.45 0.02 0.02 -0.04 2.28 1.82 2oq5A1 PRO 97 HB3 -0.67 0.01 0.11 -0.04 2.02 1.43 2oq5A1 PRO 97 HG2 -0.27 0.02 0.06 -0.04 2.03 1.80 2oq5A1 PRO 97 HG3 -0.43 0.02 -0.01 -0.04 2.03 1.56 2oq5A1 PRO 97 HD2 -0.28 0.04 0.21 -0.04 3.68 3.61 2oq5A1 PRO 97 HD3 -0.22 0.21 0.49 -0.04 3.65 4.09 2oq5A1 SER 98 H -0.38 0.40 0.12 -0.55 8.46 8.05 2oq5A1 SER 98 HA -0.47 0.01 0.50 -0.75 4.49 3.78 2oq5A1 SER 98 HB2 -0.24 0.01 0.14 -0.04 3.95 3.82 2oq5A1 SER 98 HB3 -0.28 0.25 0.17 -0.04 3.93 4.03 2oq5A1 HIS 99 H -0.41 0.11 0.17 -0.55 8.41 7.74 2oq5A1 HIS 99 HA -0.10 0.21 0.70 -0.75 4.63 4.69 2oq5A1 HIS 99 HB2 -0.85 0.01 0.03 -0.04 3.26 2.42 2oq5A1 HIS 99 HB3 -0.60 -0.06 0.05 -0.04 3.20 2.54 2oq5A1 HIS 99 HD2 -0.29 -0.02 -0.07 -0.04 6.97 6.55 2oq5A1 HIS 99 HE1 -0.57 0.01 0.00 -0.04 7.75 7.15 2oq5A1 ASP 100 H -0.07 0.05 -0.11 -0.55 8.40 7.72 2oq5A1 ASP 100 HA -0.03 0.00 0.45 -0.75 4.63 4.30 2oq5A1 ASP 100 HB2 -0.02 0.01 0.10 -0.04 2.71 2.75 2oq5A1 ASP 100 HB3 0.13 0.11 -0.04 -0.04 2.70 2.85 2oq5A1 TYR 101 H -0.31 0.09 0.11 -0.55 8.29 7.63 2oq5A1 TYR 101 HA -0.27 0.03 0.27 -0.75 4.56 3.83 2oq5A1 TYR 101 HB2 -0.11 0.26 -0.37 -0.04 3.06 2.80 2oq5A1 TYR 101 HB3 -0.64 -0.09 0.10 -0.04 2.98 2.32 2oq5A1 TYR 101 HD2 -0.65 0.03 -0.19 -0.04 7.15 6.30 2oq5A1 TYR 101 HE2 -0.09 0.03 -0.03 -0.04 6.85 6.72 2oq5A1 ASP 102 H 0.04 0.16 -0.18 -0.55 8.40 7.86 2oq5A1 ASP 102 HA -0.05 0.08 0.49 -0.75 4.63 4.40 2oq5A1 ASP 102 HB2 0.20 0.36 0.04 -0.04 2.71 3.27 2oq5A1 ASP 102 HB3 0.12 -0.03 0.22 -0.04 2.70 2.97 2oq5A1 ILE 103 H -0.14 0.55 0.30 -0.55 8.25 8.41 2oq5A1 ILE 103 HA -0.02 0.31 0.96 -0.75 4.18 4.68 2oq5A1 ILE 103 HB -0.07 -0.02 -0.29 -0.04 1.89 1.47 2oq5A1 ILE 103 HG12 0.23 0.04 -0.09 -0.04 1.49 1.63 2oq5A1 ILE 103 HG13 0.09 0.16 0.16 -0.04 1.21 1.58 2oq5A1 ILE 103 HG23 -0.49 0.00 -0.12 -0.04 0.93 0.28 2oq5A1 ILE 103 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.90 2oq5A1 SER 104 H 0.11 0.65 0.17 -0.55 8.46 8.85 2oq5A1 SER 104 HA 0.27 0.25 0.80 -0.75 4.49 5.06 2oq5A1 SER 104 HB2 0.19 0.10 -0.07 -0.04 3.95 4.13 2oq5A1 SER 104 HB3 0.13 -0.09 -0.39 -0.04 3.93 3.54 2oq5A1 LEU 105 H 0.24 0.69 0.36 -0.55 8.37 9.11 2oq5A1 LEU 105 HA 0.25 0.30 1.01 -0.75 4.35 5.15 2oq5A1 LEU 105 HB2 0.17 -0.04 0.08 -0.04 1.64 1.81 2oq5A1 LEU 105 HB3 0.30 0.03 0.02 -0.04 1.64 1.94 2oq5A1 LEU 105 HG 0.34 -0.07 -0.36 -0.04 1.64 1.50 2oq5A1 LEU 105 HD13 -0.58 -0.01 -0.10 -0.04 0.93 0.20 2oq5A1 LEU 105 HD23 0.05 0.01 0.01 -0.04 0.89 0.93 2oq5A1 ALA 106 H 0.29 0.62 0.28 -0.55 8.40 9.04 2oq5A1 ALA 106 HA -0.03 0.30 1.00 -0.75 4.34 4.86 2oq5A1 ALA 106 HB3 -0.04 -0.01 -0.08 -0.04 1.41 1.25 2oq5A1 GLU 107 H -0.22 0.49 0.25 -0.55 8.60 8.58 2oq5A1 GLU 107 HA -0.94 0.28 0.99 -0.75 4.29 3.86 2oq5A1 GLU 107 HB2 -1.43 -0.02 0.05 -0.04 2.09 0.65 2oq5A1 GLU 107 HB3 -0.46 -0.14 0.17 -0.04 1.99 1.52 2oq5A1 GLU 107 HG2 -0.50 0.20 -0.12 -0.04 2.34 1.87 2oq5A1 GLU 107 HG3 -1.30 0.04 0.08 -0.04 2.34 1.12 2oq5A1 LEU 108 H -0.32 0.60 0.22 -0.55 8.37 8.32 2oq5A1 LEU 108 HA -0.06 0.18 0.64 -0.75 4.35 4.36 2oq5A1 LEU 108 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.54 2oq5A1 LEU 108 HB3 0.02 0.00 0.08 -0.04 1.64 1.71 2oq5A1 LEU 108 HG 0.01 -0.01 -0.28 -0.04 1.64 1.31 2oq5A1 LEU 108 HD13 0.17 0.02 -0.13 -0.04 0.93 0.95 2oq5A1 LEU 108 HD23 0.12 -0.01 -0.22 -0.04 0.89 0.74 2oq5A1 SER 109 H -0.02 0.57 0.20 -0.55 8.46 8.66 2oq5A1 SER 109 HA -0.06 0.05 0.35 -0.75 4.49 4.07 2oq5A1 SER 109 HB2 -0.02 0.01 0.01 -0.04 3.95 3.92 2oq5A1 SER 109 HB3 -0.01 -0.01 -0.14 -0.04 3.93 3.72 2oq5A1 SER 110 H -0.02 0.19 -0.13 -0.55 8.46 7.96 2oq5A1 SER 110 HA -0.03 0.14 0.56 -0.75 4.49 4.40 2oq5A1 SER 110 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2oq5A1 SER 110 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.86 2oq5A1 PRO 111 HA -0.01 0.27 0.40 -0.51 4.44 4.58 2oq5A1 PRO 111 HB2 0.02 0.03 -0.11 -0.04 2.28 2.18 2oq5A1 PRO 111 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.90 2oq5A1 PRO 111 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 2oq5A1 PRO 111 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2oq5A1 PRO 111 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 2oq5A1 PRO 111 HD3 -0.02 0.13 0.09 -0.04 3.65 3.80 2oq5A1 VAL 112 H -0.02 0.54 0.32 -0.55 8.24 8.53 2oq5A1 VAL 112 HA -0.07 0.18 0.84 -0.75 4.13 4.33 2oq5A1 VAL 112 HB -0.30 0.04 -0.01 -0.04 2.12 1.81 2oq5A1 VAL 112 HG13 -0.28 0.01 -0.08 -0.04 0.97 0.58 2oq5A1 VAL 112 HG23 -0.15 0.05 0.05 -0.04 0.95 0.86 2oq5A1 PRO 113 HA 0.04 -0.01 0.49 -0.51 4.44 4.45 2oq5A1 PRO 113 HB2 -0.07 -0.01 -0.06 -0.04 2.28 2.10 2oq5A1 PRO 113 HB3 -0.09 0.01 0.04 -0.04 2.02 1.93 2oq5A1 PRO 113 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 2oq5A1 PRO 113 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 2oq5A1 PRO 113 HD2 -0.06 0.07 0.17 -0.04 3.68 3.82 2oq5A1 PRO 113 HD3 -0.03 0.30 0.24 -0.04 3.65 4.11 2oq5A1 TYR 114 H 0.13 0.06 0.16 -0.55 8.29 8.10 2oq5A1 TYR 114 HA 0.04 0.30 0.80 -0.75 4.56 4.95 2oq5A1 TYR 114 HB2 0.02 0.04 0.08 -0.04 3.06 3.15 2oq5A1 TYR 114 HB3 0.03 -0.03 0.13 -0.04 2.98 3.07 2oq5A1 TYR 114 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 2oq5A1 TYR 114 HE2 -0.01 -0.01 0.03 -0.04 6.85 6.82 2oq5A1 THR 115 H 0.11 0.77 0.34 -0.55 8.28 8.95 2oq5A1 THR 115 HA -0.04 0.18 0.79 -0.75 4.39 4.57 2oq5A1 THR 115 HB -0.02 -0.13 0.17 -0.04 4.32 4.30 2oq5A1 THR 115 HG23 -0.07 0.05 -0.24 -0.04 1.22 0.92 2oq5A1 ASN 116 H 0.02 0.15 0.13 -0.55 8.53 8.29 2oq5A1 ASN 116 HA 0.13 0.16 0.43 -0.75 4.76 4.72 2oq5A1 ASN 116 HB2 0.01 0.06 0.07 -0.04 2.88 2.99 2oq5A1 ASN 116 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 2oq5A1 ASN 116 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.96 2oq5A1 ASN 116 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2oq5A1 ALA 117 H 0.02 -0.02 -0.21 -0.55 8.40 7.64 2oq5A1 ALA 117 HA -0.06 0.11 0.68 -0.75 4.34 4.32 2oq5A1 ALA 117 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 2oq5A1 VAL 118 H 0.04 0.02 -0.25 -0.55 8.24 7.49 2oq5A1 VAL 118 HA -0.06 0.38 0.96 -0.75 4.13 4.65 2oq5A1 VAL 118 HB -0.05 -0.03 0.09 -0.04 2.12 2.08 2oq5A1 VAL 118 HG13 -0.27 0.04 -0.14 -0.04 0.97 0.56 2oq5A1 VAL 118 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.69 2oq5A1 HIS 119 H -0.10 0.37 -0.09 -0.55 8.41 8.05 2oq5A1 HIS 119 HA 0.09 0.05 0.34 -0.75 4.63 4.36 2oq5A1 HIS 119 HB2 0.14 -0.09 0.10 -0.04 3.26 3.37 2oq5A1 HIS 119 HB3 0.13 0.12 0.02 -0.04 3.20 3.43 2oq5A1 HIS 119 HD2 0.04 0.24 -0.15 -0.04 6.97 7.05 2oq5A1 HIS 119 HE1 0.33 -0.05 -0.06 -0.04 7.75 7.93 2oq5A1 ARG 120 H 0.27 0.05 -0.01 -0.55 8.46 8.21 2oq5A1 ARG 120 HA 0.27 0.19 0.40 -0.75 4.34 4.45 2oq5A1 ARG 120 HB2 0.12 0.15 -0.19 -0.04 1.90 1.94 2oq5A1 ARG 120 HB3 0.15 -0.13 -0.31 -0.04 1.80 1.47 2oq5A1 ARG 120 HG2 0.14 -0.11 -0.04 -0.04 1.67 1.62 2oq5A1 ARG 120 HG3 0.12 0.05 -0.32 -0.04 1.67 1.48 2oq5A1 ARG 120 HD2 0.06 0.32 -0.07 -0.04 3.22 3.49 2oq5A1 ARG 120 HD3 0.07 -0.17 -0.09 -0.04 3.22 2.98 2oq5A1 VAL 121 H 0.06 0.43 0.29 -0.55 8.24 8.47 2oq5A1 VAL 121 HA -0.34 0.11 0.69 -0.75 4.13 3.83 2oq5A1 VAL 121 HB -0.39 0.06 -0.20 -0.04 2.12 1.55 2oq5A1 VAL 121 HG13 -1.58 -0.00 -0.11 -0.04 0.97 -0.77 2oq5A1 VAL 121 HG23 -0.46 0.03 0.03 -0.04 0.95 0.52 2oq5A1 CYS 122 H -0.33 0.38 0.25 -0.55 8.50 8.25 2oq5A1 CYS 122 HA -0.09 0.14 0.68 -0.75 4.58 4.55 2oq5A1 CYS 122 HB2 -0.83 0.09 0.06 -0.04 2.97 2.25 2oq5A1 CYS 122 HB3 -0.30 0.01 0.01 -0.04 2.97 2.64 2oq5A1 LEU 123 H 0.02 0.18 0.18 -0.55 8.37 8.20 2oq5A1 LEU 123 HA 0.06 0.13 0.87 -0.75 4.35 4.66 2oq5A1 LEU 123 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 2oq5A1 LEU 123 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 2oq5A1 LEU 123 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2oq5A1 LEU 123 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 2oq5A1 LEU 123 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 2oq5A1 PRO 124 HA 0.02 0.03 0.53 -0.51 4.44 4.51 2oq5A1 PRO 124 HB2 0.01 0.09 -0.09 -0.04 2.28 2.25 2oq5A1 PRO 124 HB3 -0.62 -0.04 0.01 -0.04 2.02 1.33 2oq5A1 PRO 124 HG2 0.23 0.12 -0.02 -0.04 2.03 2.31 2oq5A1 PRO 124 HG3 0.15 -0.07 -0.13 -0.04 2.03 1.93 2oq5A1 PRO 124 HD2 0.09 0.06 0.15 -0.04 3.68 3.95 2oq5A1 PRO 124 HD3 0.11 0.11 0.32 -0.04 3.65 4.15 2oq5A1 ASP 125 H 0.10 0.06 0.15 -0.55 8.40 8.15 2oq5A1 ASP 125 HA 0.06 0.16 0.53 -0.75 4.63 4.63 2oq5A1 ASP 125 HB2 0.05 -0.04 0.10 -0.04 2.71 2.77 2oq5A1 ASP 125 HB3 0.03 -0.06 0.10 -0.04 2.70 2.73 2oq5A1 ALA 126 H 0.04 0.15 0.15 -0.55 8.40 8.19 2oq5A1 ALA 126 HA 0.06 0.15 0.45 -0.75 4.34 4.25 2oq5A1 ALA 126 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 2oq5A1 SER 127 H 0.02 -0.05 -0.47 -0.55 8.46 7.42 2oq5A1 SER 127 HA 0.00 0.24 0.70 -0.75 4.49 4.68 2oq5A1 SER 127 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 2oq5A1 SER 127 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2oq5A1 TYR 128 H 0.06 0.47 -0.27 -0.55 8.29 8.01 2oq5A1 TYR 128 HA -0.24 -0.02 0.38 -0.75 4.56 3.92 2oq5A1 TYR 128 HB2 -0.23 -0.10 0.12 -0.04 3.06 2.82 2oq5A1 TYR 128 HB3 -0.33 0.04 -0.02 -0.04 2.98 2.62 2oq5A1 TYR 128 HD2 -0.85 -0.06 -0.29 -0.04 7.15 5.91 2oq5A1 TYR 128 HE2 -0.79 0.02 -0.12 -0.04 6.85 5.92 2oq5A1 GLU 129 H -0.54 0.10 0.13 -0.55 8.60 7.74 2oq5A1 GLU 129 HA -0.06 0.23 1.04 -0.75 4.29 4.74 2oq5A1 GLU 129 HB2 -0.19 -0.05 0.14 -0.04 2.09 1.95 2oq5A1 GLU 129 HB3 -0.08 0.00 -0.08 -0.04 1.99 1.79 2oq5A1 GLU 129 HG2 -0.05 0.05 -0.10 -0.04 2.34 2.20 2oq5A1 GLU 129 HG3 -0.12 0.17 -0.10 -0.04 2.34 2.25 2oq5A1 PHE 130 H 0.12 0.25 0.07 -0.55 8.34 8.23 2oq5A1 PHE 130 HA 0.10 0.09 0.68 -0.75 4.62 4.74 2oq5A1 PHE 130 HB2 0.02 -0.00 0.08 -0.04 3.15 3.21 2oq5A1 PHE 130 HB3 0.02 0.02 -0.05 -0.04 3.06 3.01 2oq5A1 PHE 130 HD2 0.04 0.03 -0.05 -0.04 7.28 7.25 2oq5A1 PHE 130 HE2 -0.15 0.02 -0.11 -0.04 7.38 7.10 2oq5A1 PHE 130 HZ -0.42 0.02 -0.26 -0.04 7.32 6.62 2oq5A1 GLN 131 H 0.12 0.15 0.09 -0.55 8.47 8.28 2oq5A1 GLN 131 HA 0.05 0.20 0.80 -0.75 4.36 4.66 2oq5A1 GLN 131 HB2 0.04 -0.04 0.05 -0.04 2.15 2.16 2oq5A1 GLN 131 HB3 0.02 0.10 0.02 -0.04 2.02 2.12 2oq5A1 GLN 131 HG2 -0.00 0.04 -0.10 -0.04 2.40 2.29 2oq5A1 GLN 131 HG3 -0.01 0.00 -0.01 -0.04 2.39 2.33 2oq5A1 GLN 131 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.82 2oq5A1 GLN 131 HE22 -0.06 0.03 -0.09 -0.04 7.69 7.52 2oq5A1 PRO 132 HA 0.01 0.04 0.28 -0.51 4.44 4.27 2oq5A1 PRO 132 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 2oq5A1 PRO 132 HB3 0.01 -0.09 0.03 -0.04 2.02 1.92 2oq5A1 PRO 132 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 2oq5A1 PRO 132 HG3 0.01 -0.01 0.11 -0.04 2.03 2.10 2oq5A1 PRO 132 HD2 0.02 0.10 0.25 -0.04 3.68 4.01 2oq5A1 PRO 132 HD3 0.03 0.15 0.16 -0.04 3.65 3.94 2oq5A1 GLY 133 H -0.00 0.59 0.32 -0.55 8.43 8.79 2oq5A1 GLY 133 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2oq5A1 GLY 133 HA3 0.01 0.14 0.73 -0.51 4.01 4.37 2oq5A1 ASP 134 H 0.03 0.48 -0.09 -0.55 8.40 8.27 2oq5A1 ASP 134 HA 0.04 0.03 0.48 -0.75 4.63 4.42 2oq5A1 ASP 134 HB2 0.07 -0.01 0.11 -0.04 2.71 2.84 2oq5A1 ASP 134 HB3 0.09 0.07 -0.04 -0.04 2.70 2.77 2oq5A1 VAL 135 H 0.04 0.10 0.25 -0.55 8.24 8.08 2oq5A1 VAL 135 HA -0.06 0.21 0.79 -0.75 4.13 4.32 2oq5A1 VAL 135 HB 0.07 -0.06 0.22 -0.04 2.12 2.31 2oq5A1 VAL 135 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.81 2oq5A1 VAL 135 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 2oq5A1 MET 136 H -0.16 0.75 0.43 -0.55 8.47 8.94 2oq5A1 MET 136 HA 0.20 0.19 0.93 -0.75 4.52 5.07 2oq5A1 MET 136 HB2 -0.15 -0.08 -0.17 -0.04 2.15 1.71 2oq5A1 MET 136 HB3 -0.06 0.05 -0.02 -0.04 2.03 1.96 2oq5A1 MET 136 HG2 0.02 0.06 -0.25 -0.04 2.63 2.42 2oq5A1 MET 136 HG3 -0.05 0.02 -0.54 -0.04 2.56 1.95 2oq5A1 MET 136 HE3 -0.22 -0.01 -0.26 -0.04 2.10 1.57 2oq5A1 PHE 137 H 0.24 0.61 0.36 -0.55 8.34 9.01 2oq5A1 PHE 137 HA -0.08 0.32 1.17 -0.75 4.62 5.28 2oq5A1 PHE 137 HB2 -0.28 -0.05 0.05 -0.04 3.15 2.83 2oq5A1 PHE 137 HB3 -0.51 0.03 -0.04 -0.04 3.06 2.50 2oq5A1 PHE 137 HD2 0.29 -0.01 -0.20 -0.04 7.28 7.32 2oq5A1 PHE 137 HE2 0.29 -0.01 -0.12 -0.04 7.38 7.51 2oq5A1 PHE 137 HZ 0.23 -0.01 -0.06 -0.04 7.32 7.44 2oq5A1 VAL 138 H -0.09 0.59 0.33 -0.55 8.24 8.52 2oq5A1 VAL 138 HA -0.11 0.37 1.08 -0.75 4.13 4.72 2oq5A1 VAL 138 HB -0.03 -0.09 -0.09 -0.04 2.12 1.87 2oq5A1 VAL 138 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.80 2oq5A1 VAL 138 HG23 0.11 0.03 -0.11 -0.04 0.95 0.94 2oq5A1 THR 139 H -0.15 0.44 0.28 -0.55 8.28 8.30 2oq5A1 THR 139 HA -0.23 0.33 1.16 -0.75 4.39 4.90 2oq5A1 THR 139 HB -0.36 0.02 0.10 -0.04 4.32 4.04 2oq5A1 THR 139 HG23 -1.16 -0.03 -0.19 -0.04 1.22 -0.20 2oq5A1 GLY 140 H -0.23 0.56 0.36 -0.55 8.43 8.57 2oq5A1 GLY 140 HA2 -0.15 0.05 0.42 -0.51 4.01 3.82 2oq5A1 GLY 140 HA3 -0.04 0.04 0.54 -0.51 4.01 4.04 2oq5A1 PHE 141 H 0.15 0.21 0.09 -0.55 8.34 8.24 2oq5A1 PHE 141 HA -0.07 0.20 0.61 -0.75 4.62 4.60 2oq5A1 PHE 141 HB2 -0.71 0.01 -0.01 -0.04 3.15 2.40 2oq5A1 PHE 141 HB3 -0.35 0.23 0.09 -0.04 3.06 2.99 2oq5A1 PHE 141 HD2 -0.06 0.02 -0.35 -0.04 7.28 6.86 2oq5A1 PHE 141 HE2 -0.06 0.06 -0.42 -0.04 7.38 6.91 2oq5A1 PHE 141 HZ -0.06 0.20 -0.35 -0.04 7.32 7.07 2oq5A1 GLY 142 H 0.07 -0.05 -0.46 -0.55 8.43 7.44 2oq5A1 GLY 142 HA2 0.13 -0.01 0.21 -0.51 4.01 3.83 2oq5A1 GLY 142 HA3 0.09 -0.06 -0.06 -0.51 4.01 3.47 2oq5A1 ALA 143 H 0.06 0.53 0.02 -0.55 8.40 8.47 2oq5A1 ALA 143 HA 0.05 0.22 0.16 -0.75 4.34 4.02 2oq5A1 ALA 143 HB3 0.01 -0.04 -0.09 -0.04 1.41 1.25 2oq5A1 LEU 144 H 0.04 0.09 0.10 -0.55 8.37 8.05 2oq5A1 LEU 144 HA 0.02 0.44 0.51 -0.75 4.35 4.57 2oq5A1 LEU 144 HB2 0.03 -0.08 0.04 -0.04 1.64 1.59 2oq5A1 LEU 144 HB3 0.02 -0.05 0.11 -0.04 1.64 1.67 2oq5A1 LEU 144 HG 0.04 0.04 0.00 -0.04 1.64 1.68 2oq5A1 LEU 144 HD13 0.03 -0.03 0.01 -0.04 0.93 0.89 2oq5A1 LEU 144 HD23 0.02 0.06 -0.02 -0.04 0.89 0.91 2oq5A1 LYS 145 H 0.01 0.14 -0.13 -0.55 8.42 7.88 2oq5A1 LYS 145 HA 0.00 0.14 0.40 -0.75 4.32 4.12 2oq5A1 LYS 145 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2oq5A1 LYS 145 HB3 0.01 0.11 -0.16 -0.04 1.79 1.71 2oq5A1 LYS 145 HG2 0.02 -0.13 -0.13 -0.04 1.46 1.17 2oq5A1 LYS 145 HG3 0.00 0.14 -0.37 -0.04 1.46 1.19 2oq5A1 LYS 145 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 2oq5A1 LYS 145 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 2oq5A1 LYS 145 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.87 2oq5A1 LYS 145 HE3 0.02 0.08 -0.12 -0.04 2.99 2.92 2oq5A1 ASN 146 H -0.00 0.18 0.07 -0.55 8.53 8.23 2oq5A1 ASN 146 HA -0.01 -0.02 0.38 -0.75 4.76 4.35 2oq5A1 ASN 146 HB2 -0.00 0.04 0.09 -0.04 2.88 2.96 2oq5A1 ASN 146 HB3 -0.01 0.02 0.02 -0.04 2.79 2.78 2oq5A1 ASN 146 HD21 -0.00 0.15 0.08 -0.04 7.03 7.21 2oq5A1 ASN 146 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 2oq5A1 ASP 147 H -0.03 0.07 0.19 -0.55 8.40 8.09 2oq5A1 ASP 147 HA -0.09 0.02 0.35 -0.75 4.63 4.16 2oq5A1 ASP 147 HB2 -0.03 0.19 -0.08 -0.04 2.71 2.74 2oq5A1 ASP 147 HB3 -0.07 -0.00 0.20 -0.04 2.70 2.79 2oq5A1 GLY 148 H -0.05 0.28 -0.32 -0.55 8.43 7.79 2oq5A1 GLY 148 HA2 -0.07 0.12 0.60 -0.51 4.01 4.15 2oq5A1 GLY 148 HA3 -0.01 -0.05 0.26 -0.51 4.01 3.69 2oq5A1 TYR 149 H 0.17 0.09 0.14 -0.55 8.29 8.13 2oq5A1 TYR 149 HA 0.05 0.15 0.76 -0.75 4.56 4.77 2oq5A1 TYR 149 HB2 0.03 -0.02 0.08 -0.04 3.06 3.11 2oq5A1 TYR 149 HB3 0.04 0.05 0.10 -0.04 2.98 3.12 2oq5A1 TYR 149 HD2 0.03 -0.02 0.03 -0.04 7.15 7.15 2oq5A1 TYR 149 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.82 2oq5A1 SER 151 H 0.21 0.07 0.09 -0.55 8.46 8.29 2oq5A1 SER 151 HA 0.10 0.09 0.27 -0.75 4.49 4.20 2oq5A1 SER 151 HB2 0.02 0.23 0.05 -0.04 3.95 4.20 2oq5A1 SER 151 HB3 0.22 -0.07 0.04 -0.04 3.93 4.08 2oq5A1 GLN 152 H 0.07 0.84 0.21 -0.55 8.47 9.04 2oq5A1 GLN 152 HA 0.07 0.07 0.78 -0.75 4.36 4.53 2oq5A1 GLN 152 HB2 0.10 0.13 0.01 -0.04 2.15 2.35 2oq5A1 GLN 152 HB3 0.10 -0.20 0.12 -0.04 2.02 1.99 2oq5A1 GLN 152 HG2 0.07 0.16 -0.13 -0.04 2.40 2.46 2oq5A1 GLN 152 HG3 0.05 0.04 -0.05 -0.04 2.39 2.39 2oq5A1 GLN 152 HE21 0.07 -0.10 -0.08 -0.04 6.97 6.82 2oq5A1 GLN 152 HE22 0.08 0.24 -0.24 -0.04 7.69 7.73 2oq5A1 ASN 153 H 0.09 0.11 0.17 -0.55 8.53 8.35 2oq5A1 ASN 153 HA 0.00 0.14 0.69 -0.75 4.76 4.84 2oq5A1 ASN 153 HB2 0.03 0.07 0.09 -0.04 2.88 3.03 2oq5A1 ASN 153 HB3 0.08 0.02 0.12 -0.04 2.79 2.97 2oq5A1 ASN 153 HD21 0.03 -0.06 0.04 -0.04 7.03 7.00 2oq5A1 ASN 153 HD22 0.07 0.08 -0.04 -0.04 7.74 7.81 2oq5A1 HIS 154 H 0.21 0.07 0.02 -0.55 8.41 8.17 2oq5A1 HIS 154 HA 0.18 0.31 1.09 -0.75 4.63 5.47 2oq5A1 HIS 154 HB2 0.05 -0.11 0.02 -0.04 3.26 3.19 2oq5A1 HIS 154 HB3 0.04 -0.01 0.07 -0.04 3.20 3.26 2oq5A1 HIS 154 HD2 -0.00 0.34 -0.04 -0.04 6.97 7.22 2oq5A1 HIS 154 HE1 0.02 -0.08 0.01 -0.04 7.75 7.65 2oq5A1 LEU 155 H -0.18 0.70 0.28 -0.55 8.37 8.62 2oq5A1 LEU 155 HA -0.65 0.08 0.25 -0.75 4.35 3.28 2oq5A1 LEU 155 HB2 -0.63 0.06 0.06 -0.04 1.64 1.09 2oq5A1 LEU 155 HB3 -0.21 -0.09 0.13 -0.04 1.64 1.44 2oq5A1 LEU 155 HG -0.23 0.02 -0.20 -0.04 1.64 1.19 2oq5A1 LEU 155 HD13 -0.84 0.02 -0.10 -0.04 0.93 -0.03 2oq5A1 LEU 155 HD23 -0.13 0.00 -0.06 -0.04 0.89 0.66 2oq5A1 ARG 156 H -0.23 0.46 0.32 -0.55 8.46 8.46 2oq5A1 ARG 156 HA 0.02 0.21 0.98 -0.75 4.34 4.80 2oq5A1 ARG 156 HB2 -0.04 0.08 -0.00 -0.04 1.90 1.89 2oq5A1 ARG 156 HB3 -0.00 -0.06 -0.10 -0.04 1.80 1.59 2oq5A1 ARG 156 HG2 0.03 -0.09 -0.31 -0.04 1.67 1.26 2oq5A1 ARG 156 HG3 0.01 0.17 -0.17 -0.04 1.67 1.64 2oq5A1 ARG 156 HD2 0.03 -0.07 -0.09 -0.04 3.22 3.04 2oq5A1 ARG 156 HD3 0.01 0.18 -0.12 -0.04 3.22 3.25 2oq5A1 GLN 157 H 0.03 0.57 0.35 -0.55 8.47 8.87 2oq5A1 GLN 157 HA -0.15 0.30 1.07 -0.75 4.36 4.83 2oq5A1 GLN 157 HB2 -0.06 -0.01 -0.00 -0.04 2.15 2.04 2oq5A1 GLN 157 HB3 0.02 -0.04 -0.13 -0.04 2.02 1.83 2oq5A1 GLN 157 HG2 0.17 0.13 -0.02 -0.04 2.40 2.63 2oq5A1 GLN 157 HG3 0.19 -0.05 -0.27 -0.04 2.39 2.22 2oq5A1 GLN 157 HE21 0.25 -0.01 -0.09 -0.04 6.97 7.08 2oq5A1 GLN 157 HE22 0.34 -0.02 -0.14 -0.04 7.69 7.83 2oq5A1 ALA 158 H -0.03 0.53 0.32 -0.55 8.40 8.67 2oq5A1 ALA 158 HA 0.04 0.13 0.75 -0.75 4.34 4.51 2oq5A1 ALA 158 HB3 -0.02 0.02 -0.16 -0.04 1.41 1.21 2oq5A1 GLN 159 H -0.02 0.21 0.15 -0.55 8.47 8.26 2oq5A1 GLN 159 HA -0.68 0.22 0.95 -0.75 4.36 4.10 2oq5A1 GLN 159 HB2 -0.19 -0.03 0.08 -0.04 2.15 1.97 2oq5A1 GLN 159 HB3 -0.10 -0.01 0.18 -0.04 2.02 2.04 2oq5A1 GLN 159 HG2 -0.24 0.03 -0.17 -0.04 2.40 1.98 2oq5A1 GLN 159 HG3 -0.67 0.04 0.06 -0.04 2.39 1.78 2oq5A1 GLN 159 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 2oq5A1 GLN 159 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.52 2oq5A1 VAL 160 H -0.32 0.72 0.36 -0.55 8.24 8.46 2oq5A1 VAL 160 HA -0.10 0.22 0.81 -0.75 4.13 4.31 2oq5A1 VAL 160 HB -0.08 -0.12 0.02 -0.04 2.12 1.90 2oq5A1 VAL 160 HG13 -0.05 0.01 -0.39 -0.04 0.97 0.51 2oq5A1 VAL 160 HG23 -0.17 -0.00 -0.33 -0.04 0.95 0.41 2oq5A1 THR 161 H -0.07 0.43 0.35 -0.55 8.28 8.44 2oq5A1 THR 161 HA -0.07 0.35 1.04 -0.75 4.39 4.96 2oq5A1 THR 161 HB -0.04 -0.02 0.09 -0.04 4.32 4.31 2oq5A1 THR 161 HG23 -0.02 0.07 -0.12 -0.04 1.22 1.10 2oq5A1 LEU 162 H -0.04 0.56 0.16 -0.55 8.37 8.51 2oq5A1 LEU 162 HA -0.08 0.16 0.63 -0.75 4.35 4.31 2oq5A1 LEU 162 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 2oq5A1 LEU 162 HB3 -0.00 -0.12 0.14 -0.04 1.64 1.61 2oq5A1 LEU 162 HG -0.00 -0.08 -0.34 -0.04 1.64 1.18 2oq5A1 LEU 162 HD13 -0.08 0.08 -0.04 -0.04 0.93 0.86 2oq5A1 LEU 162 HD23 0.06 0.01 -0.48 -0.04 0.89 0.44 2oq5A1 ILE 163 H -0.03 0.75 0.29 -0.55 8.25 8.71 2oq5A1 ILE 163 HA -0.01 0.07 0.83 -0.75 4.18 4.32 2oq5A1 ILE 163 HB -0.01 0.01 -0.10 -0.04 1.89 1.75 2oq5A1 ILE 163 HG12 -0.01 -0.01 -0.18 -0.04 1.49 1.25 2oq5A1 ILE 163 HG13 -0.02 0.15 -0.36 -0.04 1.21 0.93 2oq5A1 ILE 163 HG23 -0.00 0.03 -0.15 -0.04 0.93 0.77 2oq5A1 ILE 163 HD13 -0.01 -0.02 -0.33 -0.04 0.88 0.48 2oq5A1 ASP 164 H 0.00 0.12 0.13 -0.55 8.40 8.11 2oq5A1 ASP 164 HA 0.01 0.13 0.45 -0.75 4.63 4.47 2oq5A1 ASP 164 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 2oq5A1 ASP 164 HB3 0.01 0.10 0.17 -0.04 2.70 2.93 2oq5A1 ALA 165 H 0.01 0.21 0.21 -0.55 8.40 8.28 2oq5A1 ALA 165 HA 0.02 0.11 0.36 -0.75 4.34 4.06 2oq5A1 ALA 165 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 2oq5A1 THR 166 H 0.01 0.07 -0.19 -0.55 8.28 7.63 2oq5A1 THR 166 HA 0.02 0.14 0.36 -0.75 4.39 4.15 2oq5A1 THR 166 HB 0.01 -0.05 0.04 -0.04 4.32 4.29 2oq5A1 THR 166 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2oq5A1 THR 167 H 0.01 0.10 -0.20 -0.55 8.28 7.64 2oq5A1 THR 167 HA 0.00 0.07 0.41 -0.75 4.39 4.11 2oq5A1 THR 167 HB 0.00 0.10 0.06 -0.04 4.32 4.45 2oq5A1 THR 167 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2oq5A1 CYS 168 H 0.02 0.40 -0.27 -0.55 8.50 8.11 2oq5A1 CYS 168 HA 0.04 0.08 0.38 -0.75 4.58 4.33 2oq5A1 CYS 168 HB2 0.03 0.05 -0.08 -0.04 2.97 2.93 2oq5A1 CYS 168 HB3 0.04 0.07 -0.03 -0.04 2.97 3.01 2oq5A1 ASN 169 H 0.04 0.36 -0.43 -0.55 8.53 7.95 2oq5A1 ASN 169 HA 0.10 -0.00 0.69 -0.75 4.76 4.79 2oq5A1 ASN 169 HB2 0.04 0.17 0.14 -0.04 2.88 3.19 2oq5A1 ASN 169 HB3 0.04 -0.05 0.11 -0.04 2.79 2.85 2oq5A1 ASN 169 HD21 0.04 0.40 -0.01 -0.04 7.03 7.43 2oq5A1 ASN 169 HD22 0.03 -0.05 -0.10 -0.04 7.74 7.58 2oq5A1 GLU 170 H 0.02 0.34 -0.35 -0.55 8.60 8.06 2oq5A1 GLU 170 HA 0.01 0.11 0.44 -0.75 4.29 4.09 2oq5A1 GLU 170 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2oq5A1 GLU 170 HB3 -0.01 -0.06 0.12 -0.04 1.99 1.99 2oq5A1 GLU 170 HG2 0.00 -0.02 0.06 -0.04 2.34 2.35 2oq5A1 GLU 170 HG3 0.00 0.13 0.22 -0.04 2.34 2.65 2oq5A1 PRO 170 HA 0.00 0.10 0.42 -0.51 4.44 4.45 2oq5A1 PRO 170 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.30 2oq5A1 PRO 170 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 2oq5A1 PRO 170 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2oq5A1 PRO 170 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2oq5A1 PRO 170 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2oq5A1 PRO 170 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 2oq5A1 GLN 170 H -0.03 0.02 -0.22 -0.55 8.47 7.69 2oq5A1 GLN 170 HA -0.04 0.13 0.53 -0.75 4.36 4.23 2oq5A1 GLN 170 HB2 -0.05 0.05 -0.07 -0.04 2.15 2.04 2oq5A1 GLN 170 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 2oq5A1 GLN 170 HG2 -0.03 0.00 0.01 -0.04 2.40 2.34 2oq5A1 GLN 170 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.30 2oq5A1 GLN 170 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 2oq5A1 GLN 170 HE22 -0.04 0.04 -0.04 -0.04 7.69 7.61 2oq5A1 ALA 171 H -0.06 0.12 -0.46 -0.55 8.40 7.45 2oq5A1 ALA 171 HA -0.27 0.40 0.86 -0.75 4.34 4.57 2oq5A1 ALA 171 HB3 -0.10 -0.04 0.16 -0.04 1.41 1.38 2oq5A1 TYR 172 H 0.00 0.48 0.21 -0.55 8.29 8.43 2oq5A1 TYR 172 HA 0.05 0.25 0.78 -0.75 4.56 4.89 2oq5A1 TYR 172 HB2 0.00 0.12 0.09 -0.04 3.06 3.23 2oq5A1 TYR 172 HB3 0.13 -0.15 0.08 -0.04 2.98 3.00 2oq5A1 TYR 172 HD2 0.02 0.03 -0.01 -0.04 7.15 7.14 2oq5A1 TYR 172 HE2 -0.13 0.02 -0.10 -0.04 6.85 6.60 2oq5A1 ASN 173 H 0.04 0.41 -0.44 -0.55 8.53 8.00 2oq5A1 ASN 173 HA 0.04 0.13 0.08 -0.75 4.76 4.26 2oq5A1 ASN 173 HB2 0.03 0.22 -0.07 -0.04 2.88 3.02 2oq5A1 ASN 173 HB3 0.06 0.03 -0.12 -0.04 2.79 2.72 2oq5A1 ASN 173 HD21 0.02 -0.06 0.00 -0.04 7.03 6.95 2oq5A1 ASN 173 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2oq5A1 ASP 174 H 0.08 0.25 0.06 -0.55 8.40 8.23 2oq5A1 ASP 174 HA 0.06 -0.04 0.30 -0.75 4.63 4.19 2oq5A1 ASP 174 HB2 0.04 0.23 -0.09 -0.04 2.71 2.86 2oq5A1 ASP 174 HB3 0.04 -0.05 0.17 -0.04 2.70 2.82 2oq5A1 ALA 175 H 0.17 0.34 -0.45 -0.55 8.40 7.91 2oq5A1 ALA 175 HA 0.10 0.12 0.56 -0.75 4.34 4.36 2oq5A1 ALA 175 HB3 0.26 0.00 0.05 -0.04 1.41 1.68 2oq5A1 ILE 176 H 0.12 0.03 -0.29 -0.55 8.25 7.56 2oq5A1 ILE 176 HA 0.13 0.04 0.53 -0.75 4.18 4.13 2oq5A1 ILE 176 HB 0.05 -0.02 -0.01 -0.04 1.89 1.87 2oq5A1 ILE 176 HG12 0.11 -0.05 -0.15 -0.04 1.49 1.37 2oq5A1 ILE 176 HG13 0.02 -0.01 -0.20 -0.04 1.21 0.99 2oq5A1 ILE 176 HG23 -0.00 0.02 -0.24 -0.04 0.93 0.67 2oq5A1 ILE 176 HD13 -0.29 0.02 -0.21 -0.04 0.88 0.37 2oq5A1 THR 177 H 0.06 0.09 0.15 -0.55 8.28 8.03 2oq5A1 THR 177 HA 0.01 0.24 0.58 -0.75 4.39 4.46 2oq5A1 THR 177 HB -0.05 0.05 0.16 -0.04 4.32 4.44 2oq5A1 THR 177 HG23 0.01 0.06 0.00 -0.04 1.22 1.25 2oq5A1 PRO 178 HA -0.01 0.17 0.55 -0.51 4.44 4.64 2oq5A1 PRO 178 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 2oq5A1 PRO 178 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 2oq5A1 PRO 178 HG2 -0.05 0.00 0.08 -0.04 2.03 2.02 2oq5A1 PRO 178 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2oq5A1 PRO 178 HD2 -0.02 0.09 0.24 -0.04 3.68 3.94 2oq5A1 PRO 178 HD3 -0.00 0.18 0.15 -0.04 3.65 3.94 2oq5A1 ARG 179 H -0.12 0.03 -0.39 -0.55 8.46 7.43 2oq5A1 ARG 179 HA -0.11 0.19 0.72 -0.75 4.34 4.38 2oq5A1 ARG 179 HB2 -0.35 -0.08 0.07 -0.04 1.90 1.50 2oq5A1 ARG 179 HB3 -0.34 -0.02 0.17 -0.04 1.80 1.58 2oq5A1 ARG 179 HG2 -0.79 0.03 0.00 -0.04 1.67 0.87 2oq5A1 ARG 179 HG3 -0.27 0.07 -0.10 -0.04 1.67 1.33 2oq5A1 ARG 179 HD2 -0.37 -0.05 0.03 -0.04 3.22 2.79 2oq5A1 ARG 179 HD3 -1.33 -0.00 0.00 -0.04 3.22 1.85 2oq5A1 MET 180 H -0.03 0.46 -0.37 -0.55 8.47 7.98 2oq5A1 MET 180 HA 0.01 0.24 1.10 -0.75 4.52 5.12 2oq5A1 MET 180 HB2 0.03 0.08 0.01 -0.04 2.15 2.23 2oq5A1 MET 180 HB3 0.01 0.03 0.04 -0.04 2.03 2.07 2oq5A1 MET 180 HG2 0.15 0.08 -0.13 -0.04 2.63 2.70 2oq5A1 MET 180 HG3 0.03 -0.21 -0.28 -0.04 2.56 2.07 2oq5A1 MET 180 HE3 0.11 0.03 -0.18 -0.04 2.10 2.02 2oq5A1 LEU 181 H 0.01 0.58 0.35 -0.55 8.37 8.76 2oq5A1 LEU 181 HA -0.01 0.09 0.71 -0.75 4.35 4.39 2oq5A1 LEU 181 HB2 -0.01 0.05 -0.18 -0.04 1.64 1.46 2oq5A1 LEU 181 HB3 -0.00 0.00 -0.18 -0.04 1.64 1.42 2oq5A1 LEU 181 HG -0.06 0.01 -0.08 -0.04 1.64 1.48 2oq5A1 LEU 181 HD13 -0.14 0.01 -0.16 -0.04 0.93 0.59 2oq5A1 LEU 181 HD23 -0.18 -0.02 -0.52 -0.04 0.89 0.13 2oq5A1 CYS 182 H -0.02 0.23 0.16 -0.55 8.50 8.32 2oq5A1 CYS 182 HA 0.00 0.38 1.11 -0.75 4.58 5.32 2oq5A1 CYS 182 HB2 -0.01 0.05 0.04 -0.04 2.97 3.02 2oq5A1 CYS 182 HB3 -0.00 0.02 -0.07 -0.04 2.97 2.89 2oq5A1 ALA 183 H 0.10 0.70 0.21 -0.55 8.40 8.86 2oq5A1 ALA 183 HA -0.05 0.22 0.73 -0.75 4.34 4.48 2oq5A1 ALA 183 HB3 -0.28 -0.01 -0.28 -0.04 1.41 0.80 2oq5A1 GLY 184 H -0.05 0.59 0.25 -0.55 8.43 8.68 2oq5A1 GLY 184 HA2 -0.02 0.07 0.34 -0.51 4.01 3.89 2oq5A1 GLY 184 HA3 0.00 0.07 0.86 -0.51 4.01 4.43 2oq5A1 SER 184 H -0.02 0.38 0.22 -0.55 8.46 8.50 2oq5A1 SER 184 HA -0.02 0.08 0.73 -0.75 4.49 4.53 2oq5A1 SER 184 HB2 -0.02 0.11 -0.04 -0.04 3.95 3.96 2oq5A1 SER 184 HB3 -0.02 0.44 0.17 -0.04 3.93 4.48 2oq5A1 LEU 184 H -0.02 0.20 0.12 -0.55 8.37 8.13 2oq5A1 LEU 184 HA -0.03 0.12 0.48 -0.75 4.35 4.17 2oq5A1 LEU 184 HB2 -0.02 0.00 0.10 -0.04 1.64 1.69 2oq5A1 LEU 184 HB3 -0.03 0.05 0.07 -0.04 1.64 1.68 2oq5A1 LEU 184 HG -0.02 0.03 0.01 -0.04 1.64 1.62 2oq5A1 LEU 184 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 2oq5A1 LEU 184 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2oq5A1 GLU 185 H -0.02 0.05 -0.26 -0.55 8.60 7.83 2oq5A1 GLU 185 HA -0.02 0.15 0.59 -0.75 4.29 4.26 2oq5A1 GLU 185 HB2 -0.01 0.02 -0.08 -0.04 2.09 1.98 2oq5A1 GLU 185 HB3 -0.01 0.05 0.09 -0.04 1.99 2.07 2oq5A1 GLU 185 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.30 2oq5A1 GLU 185 HG3 -0.01 -0.12 -0.03 -0.04 2.34 2.14 2oq5A1 GLY 186 H -0.02 0.25 -0.63 -0.55 8.43 7.48 2oq5A1 GLY 186 HA2 -0.02 0.07 -0.03 -0.51 4.01 3.53 2oq5A1 GLY 186 HA3 -0.02 0.25 0.49 -0.51 4.01 4.22 2oq5A1 LYS 187 H -0.01 0.26 0.08 -0.55 8.42 8.19 2oq5A1 LYS 187 HA -0.01 0.02 0.38 -0.75 4.32 3.96 2oq5A1 LYS 187 HB2 -0.00 0.02 -0.00 -0.04 1.87 1.84 2oq5A1 LYS 187 HB3 -0.01 -0.01 -0.07 -0.04 1.79 1.66 2oq5A1 LYS 187 HG2 -0.01 0.09 -0.59 -0.04 1.46 0.91 2oq5A1 LYS 187 HG3 -0.01 0.06 -0.01 -0.04 1.46 1.46 2oq5A1 LYS 187 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2oq5A1 LYS 187 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2oq5A1 LYS 187 HE2 -0.01 -0.16 -0.26 -0.04 2.99 2.52 2oq5A1 LYS 187 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.84 2oq5A1 THR 188 H -0.01 0.62 0.50 -0.55 8.28 8.84 2oq5A1 THR 188 HA -0.01 0.48 0.96 -0.75 4.39 5.07 2oq5A1 THR 188 HB -0.02 -0.05 -0.02 -0.04 4.32 4.19 2oq5A1 THR 188 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2oq5A1 ASP 189 H -0.01 0.59 0.21 -0.55 8.40 8.65 2oq5A1 ASP 189 HA 0.01 -0.02 0.41 -0.75 4.63 4.28 2oq5A1 ASP 189 HB2 -0.01 0.19 -0.22 -0.04 2.71 2.63 2oq5A1 ASP 189 HB3 -0.01 -0.02 -0.15 -0.04 2.70 2.47 2oq5A1 ALA 190 H -0.00 0.07 0.11 -0.55 8.40 8.02 2oq5A1 ALA 190 HA -0.00 0.18 0.56 -0.75 4.34 4.32 2oq5A1 ALA 190 HB3 -0.04 -0.00 -0.03 -0.04 1.41 1.30 2oq5A1 CYS 191 H 0.00 0.21 0.02 -0.55 8.50 8.18 2oq5A1 CYS 191 HA -0.01 0.15 0.45 -0.75 4.58 4.42 2oq5A1 CYS 191 HB2 0.00 0.06 -0.59 -0.04 2.97 2.40 2oq5A1 CYS 191 HB3 0.02 0.25 -0.23 -0.04 2.97 2.97 2oq5A1 GLN 192 H 0.01 0.14 0.03 -0.55 8.47 8.10 2oq5A1 GLN 192 HA 0.05 0.02 0.44 -0.75 4.36 4.12 2oq5A1 GLN 192 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2oq5A1 GLN 192 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 2oq5A1 GLN 192 HG2 0.01 0.06 0.06 -0.04 2.40 2.49 2oq5A1 GLN 192 HG3 0.02 0.02 0.05 -0.04 2.39 2.45 2oq5A1 GLN 192 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 2oq5A1 GLN 192 HE22 0.01 0.07 -0.05 -0.04 7.69 7.68 2oq5A1 GLY 193 H 0.10 0.15 0.24 -0.55 8.43 8.37 2oq5A1 GLY 193 HA2 0.16 0.24 0.30 -0.51 4.01 4.20 2oq5A1 GLY 193 HA3 0.19 0.14 0.65 -0.51 4.01 4.49 2oq5A1 ASP 194 H 0.09 0.52 -0.20 -0.55 8.40 8.25 2oq5A1 ASP 194 HA 0.13 0.08 0.78 -0.75 4.63 4.86 2oq5A1 ASP 194 HB2 0.03 0.11 0.07 -0.04 2.71 2.87 2oq5A1 ASP 194 HB3 0.03 0.01 0.04 -0.04 2.70 2.73 2oq5A1 SER 195 H 0.08 -0.04 -0.01 -0.55 8.46 7.95 2oq5A1 SER 195 HA 0.05 0.04 0.28 -0.75 4.49 4.11 2oq5A1 SER 195 HB2 0.10 0.03 0.12 -0.04 3.95 4.16 2oq5A1 SER 195 HB3 0.12 0.05 0.02 -0.04 3.93 4.08 2oq5A1 GLY 196 H -0.01 0.74 0.33 -0.55 8.43 8.95 2oq5A1 GLY 196 HA2 -0.06 -0.09 0.38 -0.51 4.01 3.73 2oq5A1 GLY 196 HA3 -0.10 0.19 0.72 -0.51 4.01 4.31 2oq5A1 GLY 197 H 0.04 0.36 -0.16 -0.55 8.43 8.12 2oq5A1 GLY 197 HA2 0.08 0.08 0.39 -0.51 4.01 4.04 2oq5A1 GLY 197 HA3 0.06 0.19 0.40 -0.51 4.01 4.15 2oq5A1 PRO 198 HA 0.04 0.25 0.78 -0.51 4.44 5.00 2oq5A1 PRO 198 HB2 0.07 -0.01 -0.09 -0.04 2.28 2.20 2oq5A1 PRO 198 HB3 0.10 0.04 0.02 -0.04 2.02 2.14 2oq5A1 PRO 198 HG2 0.05 -0.06 0.12 -0.04 2.03 2.10 2oq5A1 PRO 198 HG3 0.32 0.04 0.03 -0.04 2.03 2.38 2oq5A1 PRO 198 HD2 0.05 0.21 0.29 -0.04 3.68 4.18 2oq5A1 PRO 198 HD3 0.13 0.23 0.17 -0.04 3.65 4.14 2oq5A1 LEU 199 H -0.03 0.48 0.27 -0.55 8.37 8.54 2oq5A1 LEU 199 HA -0.12 0.29 0.83 -0.75 4.35 4.60 2oq5A1 LEU 199 HB2 -0.33 0.01 -0.19 -0.04 1.64 1.09 2oq5A1 LEU 199 HB3 -0.24 -0.15 0.08 -0.04 1.64 1.29 2oq5A1 LEU 199 HG -0.31 0.01 -0.31 -0.04 1.64 0.99 2oq5A1 LEU 199 HD13 -0.40 0.04 -0.31 -0.04 0.93 0.21 2oq5A1 LEU 199 HD23 -0.85 -0.02 -0.30 -0.04 0.89 -0.31 2oq5A1 VAL 200 H -0.01 0.70 0.32 -0.55 8.24 8.70 2oq5A1 VAL 200 HA 0.02 0.16 1.29 -0.75 4.13 4.85 2oq5A1 VAL 200 HB 0.46 0.01 0.05 -0.04 2.12 2.60 2oq5A1 VAL 200 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.55 2oq5A1 VAL 200 HG23 0.16 0.02 -0.07 -0.04 0.95 1.02 2oq5A1 SER 201 H 0.32 0.55 0.41 -0.55 8.46 9.20 2oq5A1 SER 201 HA 0.46 0.16 0.81 -0.75 4.49 5.16 2oq5A1 SER 201 HB2 0.20 0.10 0.13 -0.04 3.95 4.34 2oq5A1 SER 201 HB3 0.09 -0.01 -0.13 -0.04 3.93 3.83 2oq5A1 SER 202 H -0.12 0.21 0.20 -0.55 8.46 8.20 2oq5A1 SER 202 HA -0.32 0.28 0.95 -0.75 4.49 4.65 2oq5A1 SER 202 HB2 -0.47 0.01 0.03 -0.04 3.95 3.48 2oq5A1 SER 202 HB3 -0.65 -0.02 -0.04 -0.04 3.93 3.17 2oq5A1 ASP 203 H 0.01 0.39 0.26 -0.55 8.40 8.51 2oq5A1 ASP 203 HA 0.06 0.22 0.78 -0.75 4.63 4.94 2oq5A1 ASP 203 HB2 0.07 -0.03 0.20 -0.04 2.71 2.91 2oq5A1 ASP 203 HB3 0.22 0.10 0.07 -0.04 2.70 3.06 2oq5A1 ALA 204 H 0.00 0.18 0.17 -0.55 8.40 8.20 2oq5A1 ALA 204 HA -0.02 0.15 0.41 -0.75 4.34 4.13 2oq5A1 ALA 204 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 2oq5A1 ARG 205 H 0.02 -0.02 -0.41 -0.55 8.46 7.49 2oq5A1 ARG 205 HA 0.00 0.22 0.64 -0.75 4.34 4.44 2oq5A1 ARG 205 HB2 0.04 -0.07 -0.01 -0.04 1.90 1.83 2oq5A1 ARG 205 HB3 0.02 0.07 0.11 -0.04 1.80 1.96 2oq5A1 ARG 205 HG2 0.01 0.07 -0.04 -0.04 1.67 1.67 2oq5A1 ARG 205 HG3 0.02 -0.12 -0.04 -0.04 1.67 1.49 2oq5A1 ARG 205 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 2oq5A1 ARG 205 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 2oq5A1 ASP 205 H -0.06 0.44 -0.36 -0.55 8.40 7.88 2oq5A1 ASP 205 HA -0.22 0.06 0.25 -0.75 4.63 3.96 2oq5A1 ASP 205 HB2 -0.01 0.23 0.06 -0.04 2.71 2.96 2oq5A1 ASP 205 HB3 -0.02 -0.02 0.20 -0.04 2.70 2.82 2oq5A1 ILE 206 H -0.05 -0.09 -0.21 -0.55 8.25 7.35 2oq5A1 ILE 206 HA 0.03 0.22 0.80 -0.75 4.18 4.47 2oq5A1 ILE 206 HB 0.08 -0.15 0.03 -0.04 1.89 1.81 2oq5A1 ILE 206 HG12 0.03 0.09 -0.06 -0.04 1.49 1.52 2oq5A1 ILE 206 HG13 0.02 0.08 -0.29 -0.04 1.21 0.97 2oq5A1 ILE 206 HG23 -0.24 0.02 -0.13 -0.04 0.93 0.54 2oq5A1 ILE 206 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2oq5A1 TRP 207 H 0.27 0.21 0.13 -0.55 7.97 8.04 2oq5A1 TRP 207 HA 0.10 0.20 0.81 -0.75 4.62 4.98 2oq5A1 TRP 207 HB2 -0.03 0.01 0.11 -0.04 3.23 3.28 2oq5A1 TRP 207 HB3 -0.05 0.01 -0.07 -0.04 3.23 3.08 2oq5A1 TRP 207 HD1 0.29 0.04 0.03 -0.04 7.22 7.54 2oq5A1 TRP 207 HE1 0.04 0.05 -0.03 -0.04 10.20 10.22 2oq5A1 TRP 207 HE3 0.31 -0.01 -0.31 -0.04 7.59 7.53 2oq5A1 TRP 207 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 2oq5A1 TRP 207 HZ3 0.47 0.05 -0.23 -0.04 7.13 7.38 2oq5A1 TRP 207 HH2 0.16 0.01 -0.09 -0.04 7.19 7.23 2oq5A1 TYR 208 H 0.33 0.66 0.41 -0.55 8.29 9.13 2oq5A1 TYR 208 HA -0.06 0.32 0.93 -0.75 4.56 4.99 2oq5A1 TYR 208 HB2 0.01 -0.00 0.01 -0.04 3.06 3.03 2oq5A1 TYR 208 HB3 -0.06 0.03 -0.16 -0.04 2.98 2.75 2oq5A1 TYR 208 HD2 -0.04 0.05 -0.39 -0.04 7.15 6.73 2oq5A1 TYR 208 HE2 0.04 -0.01 -0.12 -0.04 6.85 6.73 2oq5A1 LEU 209 H -0.00 0.53 0.26 -0.55 8.37 8.61 2oq5A1 LEU 209 HA -0.10 0.09 0.72 -0.75 4.35 4.31 2oq5A1 LEU 209 HB2 -0.15 0.02 0.05 -0.04 1.64 1.52 2oq5A1 LEU 209 HB3 -0.03 -0.02 0.20 -0.04 1.64 1.76 2oq5A1 LEU 209 HG -0.03 -0.04 -0.24 -0.04 1.64 1.28 2oq5A1 LEU 209 HD13 -0.06 0.05 0.04 -0.04 0.93 0.91 2oq5A1 LEU 209 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2oq5A1 ALA 210 H -0.19 0.53 0.48 -0.55 8.40 8.68 2oq5A1 ALA 210 HA -0.40 0.07 0.72 -0.75 4.34 3.98 2oq5A1 ALA 210 HB3 -0.98 -0.01 -0.05 -0.04 1.41 0.33 2oq5A1 GLY 211 H -0.16 0.45 0.28 -0.55 8.43 8.45 2oq5A1 GLY 211 HA2 -0.03 0.29 0.80 -0.51 4.01 4.56 2oq5A1 GLY 211 HA3 -0.09 -0.04 0.18 -0.51 4.01 3.55 2oq5A1 ILE 212 H 0.11 0.32 0.22 -0.55 8.25 8.35 2oq5A1 ILE 212 HA 0.09 0.41 0.85 -0.75 4.18 4.77 2oq5A1 ILE 212 HB 0.06 -0.11 0.12 -0.04 1.89 1.92 2oq5A1 ILE 212 HG12 0.06 0.12 -0.19 -0.04 1.49 1.43 2oq5A1 ILE 212 HG13 0.05 -0.12 -0.47 -0.04 1.21 0.63 2oq5A1 ILE 212 HG23 0.03 0.10 -0.29 -0.04 0.93 0.73 2oq5A1 ILE 212 HD13 0.06 0.02 -0.08 -0.04 0.88 0.85 2oq5A1 VAL 213 H 0.11 0.69 0.07 -0.55 8.24 8.56 2oq5A1 VAL 213 HA -0.40 0.03 0.39 -0.75 4.13 3.39 2oq5A1 VAL 213 HB 0.01 -0.14 0.11 -0.04 2.12 2.06 2oq5A1 VAL 213 HG13 -0.13 -0.01 -0.32 -0.04 0.97 0.47 2oq5A1 VAL 213 HG23 0.12 0.07 -0.15 -0.04 0.95 0.94 2oq5A1 SER 214 H -0.33 0.41 0.43 -0.55 8.46 8.42 2oq5A1 SER 214 HA 0.22 0.10 1.10 -0.75 4.49 5.16 2oq5A1 SER 214 HB2 0.10 -0.01 0.02 -0.04 3.95 4.02 2oq5A1 SER 214 HB3 0.07 0.04 0.02 -0.04 3.93 4.02 2oq5A1 TRP 215 H -0.30 0.47 0.33 -0.55 7.97 7.93 2oq5A1 TRP 215 HA -0.23 0.12 0.53 -0.75 4.62 4.28 2oq5A1 TRP 215 HB2 -0.53 -0.03 0.20 -0.04 3.23 2.83 2oq5A1 TRP 215 HB3 -0.54 0.11 -0.11 -0.04 3.23 2.65 2oq5A1 TRP 215 HD1 -0.25 -0.07 -0.17 -0.04 7.22 6.70 2oq5A1 TRP 215 HE1 -0.18 -0.03 -0.12 -0.04 10.20 9.84 2oq5A1 TRP 215 HE3 -0.32 0.04 -0.09 -0.04 7.59 7.18 2oq5A1 TRP 215 HZ2 -0.22 0.02 -0.16 -0.04 7.44 7.04 2oq5A1 TRP 215 HZ3 -0.04 0.04 -0.11 -0.04 7.13 6.98 2oq5A1 TRP 215 HH2 -0.19 0.04 -0.09 -0.04 7.19 6.90 2oq5A1 GLY 216 H 0.16 0.35 0.23 -0.55 8.43 8.62 2oq5A1 GLY 216 HA2 -0.47 0.09 0.31 -0.51 4.01 3.42 2oq5A1 GLY 216 HA3 -0.17 0.13 0.40 -0.51 4.01 3.86 2oq5A1 ASP 217 H 0.14 0.28 0.01 -0.55 8.40 8.28 2oq5A1 ASP 217 HA 0.16 0.06 0.74 -0.75 4.63 4.83 2oq5A1 ASP 217 HB2 0.21 0.02 0.06 -0.04 2.71 2.97 2oq5A1 ASP 217 HB3 0.04 0.04 0.16 -0.04 2.70 2.90 2oq5A1 GLU 218 H 0.06 0.16 0.06 -0.55 8.60 8.33 2oq5A1 GLU 218 HA 0.02 -0.02 0.28 -0.75 4.29 3.81 2oq5A1 GLU 218 HB2 0.01 0.25 0.02 -0.04 2.09 2.32 2oq5A1 GLU 218 HB3 0.01 -0.10 0.19 -0.04 1.99 2.05 2oq5A1 GLU 218 HG2 0.02 -0.02 0.02 -0.04 2.34 2.33 2oq5A1 GLU 218 HG3 0.02 -0.00 -0.21 -0.04 2.34 2.11 2oq5A1 CYS 219 H -0.00 0.22 0.12 -0.55 8.50 8.29 2oq5A1 CYS 219 HA -0.02 0.19 0.70 -0.75 4.58 4.69 2oq5A1 CYS 219 HB2 -0.00 -0.10 -0.12 -0.04 2.97 2.70 2oq5A1 CYS 219 HB3 -0.01 0.14 -0.20 -0.04 2.97 2.86 2oq5A1 ALA 220 H -0.02 0.18 -0.01 -0.55 8.40 8.01 2oq5A1 ALA 220 HA -0.01 0.07 0.09 -0.75 4.34 3.73 2oq5A1 ALA 220 HB3 -0.01 0.02 -0.23 -0.04 1.41 1.15 2oq5A1 LYS 221 H -0.02 0.12 -0.31 -0.55 8.42 7.66 2oq5A1 LYS 221 HA -0.02 0.15 0.65 -0.75 4.32 4.34 2oq5A1 LYS 221 HB2 -0.02 0.10 0.04 -0.04 1.87 1.95 2oq5A1 LYS 221 HB3 -0.03 0.10 -0.06 -0.04 1.79 1.76 2oq5A1 LYS 221 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 2oq5A1 LYS 221 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.32 2oq5A1 LYS 221 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 2oq5A1 LYS 221 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.52 2oq5A1 LYS 221 HE2 0.00 -0.04 -0.17 -0.04 2.99 2.74 2oq5A1 LYS 221 HE3 -0.03 0.08 -0.06 -0.04 2.99 2.95 2oq5A1 PRO 222 HA -0.03 0.08 0.29 -0.51 4.44 4.26 2oq5A1 PRO 222 HB2 -0.03 0.00 0.03 -0.04 2.28 2.25 2oq5A1 PRO 222 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2oq5A1 PRO 222 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 2oq5A1 PRO 222 HG3 -0.02 0.01 0.09 -0.04 2.03 2.07 2oq5A1 PRO 222 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 2oq5A1 PRO 222 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96 2oq5A1 ASN 223 H -0.05 0.63 0.33 -0.55 8.53 8.90 2oq5A1 ASN 223 HA -0.07 -0.12 0.37 -0.75 4.76 4.19 2oq5A1 ASN 223 HB2 -0.08 0.29 0.01 -0.04 2.88 3.06 2oq5A1 ASN 223 HB3 -0.10 0.00 0.09 -0.04 2.79 2.74 2oq5A1 ASN 223 HD21 -0.03 -0.07 -0.08 -0.04 7.03 6.80 2oq5A1 ASN 223 HD22 -0.05 0.12 -0.16 -0.04 7.74 7.61 2oq5A1 LYS 224 H -0.08 0.39 -0.64 -0.55 8.42 7.53 2oq5A1 LYS 224 HA -0.40 0.15 0.84 -0.75 4.32 4.16 2oq5A1 LYS 224 HB2 -0.07 0.00 0.06 -0.04 1.87 1.81 2oq5A1 LYS 224 HB3 -0.10 -0.16 0.09 -0.04 1.79 1.58 2oq5A1 LYS 224 HG2 -0.15 0.14 -0.30 -0.04 1.46 1.11 2oq5A1 LYS 224 HG3 -0.12 -0.09 -0.06 -0.04 1.46 1.15 2oq5A1 LYS 224 HD2 -0.68 -0.14 -0.06 -0.04 1.69 0.78 2oq5A1 LYS 224 HD3 -0.56 0.18 -0.01 -0.04 1.68 1.25 2oq5A1 LYS 224 HE2 -0.26 0.39 0.05 -0.04 2.99 3.14 2oq5A1 LYS 224 HE3 -0.16 0.02 0.03 -0.04 2.99 2.83 2oq5A1 PRO 225 HA -0.00 0.06 0.44 -0.51 4.44 4.42 2oq5A1 PRO 225 HB2 0.02 0.06 -0.19 -0.04 2.28 2.12 2oq5A1 PRO 225 HB3 -0.00 -0.09 -0.19 -0.04 2.02 1.70 2oq5A1 PRO 225 HG2 0.13 0.05 -0.12 -0.04 2.03 2.05 2oq5A1 PRO 225 HG3 0.03 -0.04 -0.13 -0.04 2.03 1.85 2oq5A1 PRO 225 HD2 -0.06 0.20 0.01 -0.04 3.68 3.79 2oq5A1 PRO 225 HD3 -0.04 0.03 -0.27 -0.04 3.65 3.33 2oq5A1 GLY 226 H 0.01 0.19 0.31 -0.55 8.43 8.39 2oq5A1 GLY 226 HA2 -0.23 0.11 0.62 -0.51 4.01 3.99 2oq5A1 GLY 226 HA3 -0.12 -0.05 0.44 -0.51 4.01 3.76 2oq5A1 VAL 227 H -0.65 0.74 0.45 -0.55 8.24 8.24 2oq5A1 VAL 227 HA -0.32 0.25 1.09 -0.75 4.13 4.40 2oq5A1 VAL 227 HB -1.95 -0.11 0.05 -0.04 2.12 0.07 2oq5A1 VAL 227 HG13 -0.39 -0.00 -0.06 -0.04 0.97 0.48 2oq5A1 VAL 227 HG23 -1.54 0.03 -0.14 -0.04 0.95 -0.75 2oq5A1 TYR 228 H 0.03 0.74 0.38 -0.55 8.29 8.89 2oq5A1 TYR 228 HA -0.06 0.18 1.07 -0.75 4.56 4.99 2oq5A1 TYR 228 HB2 -0.10 -0.02 -0.15 -0.04 3.06 2.75 2oq5A1 TYR 228 HB3 -0.07 -0.07 -0.13 -0.04 2.98 2.68 2oq5A1 TYR 228 HD2 -0.10 0.05 -0.54 -0.04 7.15 6.51 2oq5A1 TYR 228 HE2 -0.09 0.12 -0.19 -0.04 6.85 6.65 2oq5A1 THR 229 H 0.09 0.60 0.32 -0.55 8.28 8.74 2oq5A1 THR 229 HA 0.03 0.15 0.70 -0.75 4.39 4.53 2oq5A1 THR 229 HB 0.04 -0.08 0.17 -0.04 4.32 4.41 2oq5A1 THR 229 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.96 2oq5A1 ARG 230 H -0.01 0.71 0.17 -0.55 8.46 8.78 2oq5A1 ARG 230 HA -0.00 0.15 0.57 -0.75 4.34 4.30 2oq5A1 ARG 230 HB2 0.00 0.04 -0.41 -0.04 1.90 1.48 2oq5A1 ARG 230 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 2oq5A1 ARG 230 HG2 0.05 -0.28 -0.15 -0.04 1.67 1.26 2oq5A1 ARG 230 HG3 0.04 0.04 -0.05 -0.04 1.67 1.65 2oq5A1 ARG 230 HD2 0.02 0.13 0.07 -0.04 3.22 3.40 2oq5A1 ARG 230 HD3 0.06 -0.03 0.01 -0.04 3.22 3.21 2oq5A1 VAL 231 H 0.01 0.57 0.20 -0.55 8.24 8.46 2oq5A1 VAL 231 HA 0.06 0.02 0.20 -0.75 4.13 3.66 2oq5A1 VAL 231 HB 0.04 0.13 0.03 -0.04 2.12 2.28 2oq5A1 VAL 231 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.87 2oq5A1 VAL 231 HG23 0.02 0.00 -0.29 -0.04 0.95 0.64 2oq5A1 THR 232 H 0.11 0.17 -0.11 -0.55 8.28 7.91 2oq5A1 THR 232 HA 0.10 0.07 0.27 -0.75 4.39 4.08 2oq5A1 THR 232 HB 0.09 0.21 0.07 -0.04 4.32 4.65 2oq5A1 THR 232 HG23 0.20 0.06 -0.02 -0.04 1.22 1.42 2oq5A1 ALA 233 H 0.05 0.19 -0.35 -0.55 8.40 7.75 2oq5A1 ALA 233 HA 0.05 0.08 0.46 -0.75 4.34 4.17 2oq5A1 ALA 233 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2oq5A1 LEU 234 H 0.07 0.42 -0.39 -0.55 8.37 7.93 2oq5A1 LEU 234 HA 0.17 0.12 0.88 -0.75 4.35 4.77 2oq5A1 LEU 234 HB2 0.09 0.12 -0.02 -0.04 1.64 1.78 2oq5A1 LEU 234 HB3 0.18 -0.09 0.10 -0.04 1.64 1.80 2oq5A1 LEU 234 HG -0.05 -0.00 -0.33 -0.04 1.64 1.22 2oq5A1 LEU 234 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.60 2oq5A1 LEU 234 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.76 2oq5A1 ARG 235 H 0.11 0.37 -0.18 -0.55 8.46 8.21 2oq5A1 ARG 235 HA 0.11 0.08 0.38 -0.75 4.34 4.16 2oq5A1 ARG 235 HB2 0.08 0.15 0.07 -0.04 1.90 2.16 2oq5A1 ARG 235 HB3 0.08 -0.04 0.15 -0.04 1.80 1.94 2oq5A1 ARG 235 HG2 0.06 -0.11 0.02 -0.04 1.67 1.60 2oq5A1 ARG 235 HG3 0.05 -0.09 -0.20 -0.04 1.67 1.39 2oq5A1 ARG 235 HD2 0.06 -0.11 0.06 -0.04 3.22 3.19 2oq5A1 ARG 235 HD3 0.07 0.19 -0.03 -0.04 3.22 3.41 2oq5A1 ASP 236 H 0.12 0.21 -0.11 -0.55 8.40 8.06 2oq5A1 ASP 236 HA 0.04 0.08 0.45 -0.75 4.63 4.44 2oq5A1 ASP 236 HB2 0.11 0.05 0.03 -0.04 2.71 2.86 2oq5A1 ASP 236 HB3 0.07 0.03 0.01 -0.04 2.70 2.77 2oq5A1 TRP 237 H 0.32 0.15 -0.41 -0.55 7.97 7.49 2oq5A1 TRP 237 HA 0.01 0.06 0.38 -0.75 4.62 4.32 2oq5A1 TRP 237 HB2 0.16 -0.02 0.07 -0.04 3.23 3.40 2oq5A1 TRP 237 HB3 0.12 0.21 0.08 -0.04 3.23 3.61 2oq5A1 TRP 237 HD1 -0.09 0.01 0.01 -0.04 7.22 7.11 2oq5A1 TRP 237 HE1 -0.36 -0.03 -0.00 -0.04 10.20 9.77 2oq5A1 TRP 237 HE3 0.08 0.08 -0.21 -0.04 7.59 7.49 2oq5A1 TRP 237 HZ2 -0.06 0.07 -0.33 -0.04 7.44 7.07 2oq5A1 TRP 237 HZ3 0.05 0.03 -0.28 -0.04 7.13 6.89 2oq5A1 TRP 237 HH2 0.04 0.09 -0.32 -0.04 7.19 6.97 2oq5A1 ILE 238 H 0.23 0.44 -0.21 -0.55 8.25 8.17 2oq5A1 ILE 238 HA -0.32 0.05 0.33 -0.75 4.18 3.48 2oq5A1 ILE 238 HB 0.03 0.21 0.16 -0.04 1.89 2.25 2oq5A1 ILE 238 HG12 0.21 -0.03 -0.03 -0.04 1.49 1.60 2oq5A1 ILE 238 HG13 0.36 0.15 0.03 -0.04 1.21 1.71 2oq5A1 ILE 238 HG23 -0.13 -0.03 -0.14 -0.04 0.93 0.59 2oq5A1 ILE 238 HD13 0.12 -0.01 -0.06 -0.04 0.88 0.89 2oq5A1 THR 239 H -0.07 0.41 -0.22 -0.55 8.28 7.86 2oq5A1 THR 239 HA -0.17 -0.21 0.32 -0.75 4.39 3.57 2oq5A1 THR 239 HB -0.05 0.16 0.11 -0.04 4.32 4.49 2oq5A1 THR 239 HG23 -0.07 0.00 -0.15 -0.04 1.22 0.97 2oq5A1 SER 240 H -0.18 0.51 -0.20 -0.55 8.46 8.05 2oq5A1 SER 240 HA -0.15 0.01 0.33 -0.75 4.49 3.93 2oq5A1 SER 240 HB2 -0.13 -0.05 0.08 -0.04 3.95 3.81 2oq5A1 SER 240 HB3 -0.10 0.03 0.12 -0.04 3.93 3.93 2oq5A1 LYS 241 H -0.52 0.31 -0.44 -0.55 8.42 7.21 2oq5A1 LYS 241 HA -0.33 0.18 0.84 -0.75 4.32 4.25 2oq5A1 LYS 241 HB2 -0.82 0.04 0.03 -0.04 1.87 1.08 2oq5A1 LYS 241 HB3 -0.51 -0.05 0.01 -0.04 1.79 1.20 2oq5A1 LYS 241 HG2 -1.29 0.13 -0.07 -0.04 1.46 0.19 2oq5A1 LYS 241 HG3 -1.48 -0.07 -0.10 -0.04 1.46 -0.23 2oq5A1 LYS 241 HD2 -0.28 -0.01 -0.03 -0.04 1.69 1.33 2oq5A1 LYS 241 HD3 -0.35 0.09 -0.17 -0.04 1.68 1.22 2oq5A1 LYS 241 HE2 -0.36 -0.03 -0.08 -0.04 2.99 2.48 2oq5A1 LYS 241 HE3 -0.08 -0.04 -0.07 -0.04 2.99 2.76 2oq5A1 THR 242 H -0.45 0.24 0.04 -0.55 8.28 7.57 2oq5A1 THR 242 HA -0.53 0.28 1.04 -0.75 4.39 4.43 2oq5A1 THR 242 HB -1.23 -0.02 -0.02 -0.04 4.32 3.01 2oq5A1 THR 242 HG23 -1.64 0.02 -0.18 -0.04 1.22 -0.62 2oq5A1 GLY 243 H -0.24 0.49 0.23 -0.55 8.43 8.35 2oq5A1 GLY 243 HA2 -0.11 0.06 0.34 -0.51 4.01 3.80 2oq5A1 GLY 243 HA3 -0.09 0.14 0.59 -0.51 4.01 4.14 2oq5A1 ILE 244 H -0.23 0.03 -0.38 -0.55 8.25 7.12 2oq5A1 ILE 244 HA -0.06 0.20 0.44 -0.75 4.18 4.00 2oq5A1 ILE 244 HB -0.18 -0.02 -0.09 -0.04 1.89 1.56 2oq5A1 ILE 244 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 2oq5A1 ILE 244 HG13 -0.22 0.06 -0.30 -0.04 1.21 0.71 2oq5A1 ILE 244 HG23 -0.03 0.02 -0.01 -0.04 0.93 0.86 2oq5A1 ILE 244 HD13 -0.14 0.01 -0.15 -0.04 0.88 0.55