============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 6 0.840 31.727 4.969 14.005 -99.200 -91.000 TYR 10 0.840 35.066 -6.976 22.820 -99.200 -91.000 TRP 31 1.040 32.442 -2.170 12.494 -99.200 -91.000 TRP6 31 1.020 33.593 -0.129 12.065 -99.200 -91.000 TYR 36 0.840 31.464 -2.882 -1.538 -99.200 -91.000 HIS 59 0.900 8.816 -1.925 18.086 -99.200 -91.000 TYR 65 0.840 19.890 -3.201 11.948 -99.200 -91.000 TYR 66 0.840 21.927 3.981 16.546 -99.200 -91.000 TYR 78 0.840 33.626 -1.136 8.030 -99.200 -91.000 TYR 83 0.840 27.754 -3.957 23.516 -99.200 -91.000 TYR 102 0.840 14.188 -26.819 32.999 -99.200 -91.000 PHE 107 1.000 15.228 -14.116 29.456 -99.200 -91.000 HIS 123 0.900 3.329 -10.153 11.533 -99.200 -91.000 PHE 132 1.000 21.305 -10.195 18.241 -99.200 -91.000 TYR 147 0.840 16.484 -28.499 15.358 -99.200 -91.000 TYR 148 0.840 12.926 -22.141 16.419 -99.200 -91.000 TRP 163 1.040 5.643 -23.762 13.762 -99.200 -91.000 TRP6 163 1.020 4.242 -25.601 14.302 -99.200 -91.000 TYR 170 0.840 8.526 -27.123 23.714 -99.200 -91.000 PHE 179 1.000 6.837 -29.995 16.560 -99.200 -91.000 PHE 182 1.000 19.643 -38.454 16.429 -99.200 -91.000 PHE 196 1.000 3.645 -29.185 21.233 -99.200 -91.000 TYR 201 0.840 4.793 -31.580 34.540 -99.200 -91.000 TYR 203 0.840 9.327 -22.686 32.454 -99.200 -91.000 TYR 220 0.840 -8.018 -23.198 10.386 -99.200 -91.000 HIS 221 0.900 -8.383 -24.085 14.975 -99.200 -91.000 HIS 237 0.900 6.191 -7.353 35.495 -99.200 -91.000 HIS 238 0.900 5.454 -9.959 32.218 -99.200 -91.000 HIS 239 0.900 4.191 -4.512 27.482 -99.200 -91.000 HIS 240 0.900 10.092 0.215 25.387 -99.200 -91.000 HIS 241 0.900 9.827 -1.452 31.590 -99.200 -91.000 HIS 242 0.900 13.540 3.921 25.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wqoA1 SER 3 HA 0.17 -0.03 0.08 -0.75 4.49 3.96 2wqoA1 SER 3 HB2 0.07 0.02 0.06 -0.04 3.95 4.06 2wqoA1 SER 3 HB3 0.06 -0.02 0.08 -0.04 3.93 4.01 2wqoA1 ARG 4 H 0.10 0.25 0.13 -0.55 8.46 8.39 2wqoA1 ARG 4 HA 0.10 0.17 0.71 -0.75 4.34 4.56 2wqoA1 ARG 4 HB2 0.05 -0.06 0.04 -0.04 1.90 1.89 2wqoA1 ARG 4 HB3 0.06 -0.06 0.14 -0.04 1.80 1.90 2wqoA1 ARG 4 HG2 0.05 0.12 -0.06 -0.04 1.67 1.74 2wqoA1 ARG 4 HG3 0.05 0.05 -0.33 -0.04 1.67 1.39 2wqoA1 ARG 4 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 2wqoA1 ARG 4 HD3 0.03 0.04 -0.03 -0.04 3.22 3.21 2wqoA1 ALA 5 H 0.04 0.19 0.07 -0.55 8.40 8.15 2wqoA1 ALA 5 HA 0.25 0.09 0.19 -0.75 4.34 4.13 2wqoA1 ALA 5 HB3 -0.24 0.02 0.02 -0.04 1.41 1.17 2wqoA1 GLU 6 H 0.08 0.02 -0.40 -0.55 8.60 7.76 2wqoA1 GLU 6 HA 0.08 0.15 0.33 -0.75 4.29 4.10 2wqoA1 GLU 6 HB2 0.03 0.01 -0.05 -0.04 2.09 2.04 2wqoA1 GLU 6 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 2wqoA1 GLU 6 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 2wqoA1 GLU 6 HG3 0.05 -0.01 -0.02 -0.04 2.34 2.32 2wqoA1 ASP 7 H 0.09 0.52 -0.34 -0.55 8.40 8.11 2wqoA1 ASP 7 HA -0.12 0.07 0.55 -0.75 4.63 4.37 2wqoA1 ASP 7 HB2 -0.31 0.12 0.06 -0.04 2.71 2.54 2wqoA1 ASP 7 HB3 -0.39 -0.11 0.14 -0.04 2.70 2.30 2wqoA1 TYR 8 H 0.18 0.46 -0.32 -0.55 8.29 8.05 2wqoA1 TYR 8 HA -0.12 0.18 0.99 -0.75 4.56 4.86 2wqoA1 TYR 8 HB2 -0.32 0.04 -0.11 -0.04 3.06 2.63 2wqoA1 TYR 8 HB3 -0.42 -0.03 -0.21 -0.04 2.98 2.29 2wqoA1 TYR 8 HD2 -0.01 0.04 -0.26 -0.04 7.15 6.87 2wqoA1 TYR 8 HE2 0.03 0.01 -0.20 -0.04 6.85 6.65 2wqoA1 GLU 9 H -0.08 0.56 0.26 -0.55 8.60 8.80 2wqoA1 GLU 9 HA -0.03 0.18 0.94 -0.75 4.29 4.62 2wqoA1 GLU 9 HB2 -0.08 -0.04 0.05 -0.04 2.09 1.98 2wqoA1 GLU 9 HB3 -0.05 0.09 -0.01 -0.04 1.99 1.98 2wqoA1 GLU 9 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 2wqoA1 GLU 9 HG3 -0.05 -0.04 -0.16 -0.04 2.34 2.05 2wqoA1 VAL 10 H -0.05 0.15 0.05 -0.55 8.24 7.84 2wqoA1 VAL 10 HA -0.31 0.09 0.62 -0.75 4.13 3.77 2wqoA1 VAL 10 HB 0.02 0.00 0.05 -0.04 2.12 2.15 2wqoA1 VAL 10 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2wqoA1 VAL 10 HG23 0.11 0.00 -0.08 -0.04 0.95 0.95 2wqoA1 LEU 11 H -0.28 0.67 0.37 -0.55 8.37 8.59 2wqoA1 LEU 11 HA -0.06 0.13 0.76 -0.75 4.35 4.42 2wqoA1 LEU 11 HB2 -0.48 -0.01 0.01 -0.04 1.64 1.13 2wqoA1 LEU 11 HB3 -0.11 -0.02 -0.01 -0.04 1.64 1.46 2wqoA1 LEU 11 HG -0.25 -0.03 -0.24 -0.04 1.64 1.08 2wqoA1 LEU 11 HD13 -0.22 -0.01 -0.14 -0.04 0.93 0.52 2wqoA1 LEU 11 HD23 -0.09 0.00 -0.18 -0.04 0.89 0.58 2wqoA1 TYR 12 H -0.36 0.36 0.28 -0.55 8.29 8.01 2wqoA1 TYR 12 HA -0.00 0.04 0.16 -0.75 4.56 4.01 2wqoA1 TYR 12 HB2 0.01 -0.03 0.15 -0.04 3.06 3.15 2wqoA1 TYR 12 HB3 -0.01 0.28 0.33 -0.04 2.98 3.53 2wqoA1 TYR 12 HD2 -0.01 0.17 -0.43 -0.04 7.15 6.84 2wqoA1 TYR 12 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.72 2wqoA1 THR 13 H 0.21 0.17 0.13 -0.55 8.28 8.25 2wqoA1 THR 13 HA 0.11 0.04 0.64 -0.75 4.39 4.42 2wqoA1 THR 13 HB 0.12 0.01 0.09 -0.04 4.32 4.49 2wqoA1 THR 13 HG23 0.10 0.02 -0.20 -0.04 1.22 1.11 2wqoA1 ILE 14 H 0.11 0.58 0.52 -0.55 8.25 8.91 2wqoA1 ILE 14 HA 0.22 0.12 0.76 -0.75 4.18 4.52 2wqoA1 ILE 14 HB 0.11 -0.03 0.04 -0.04 1.89 1.97 2wqoA1 ILE 14 HG12 0.20 0.05 -0.02 -0.04 1.49 1.67 2wqoA1 ILE 14 HG13 0.04 -0.11 -0.02 -0.04 1.21 1.08 2wqoA1 ILE 14 HG23 0.14 0.00 -0.11 -0.04 0.93 0.92 2wqoA1 ILE 14 HD13 0.10 -0.00 -0.13 -0.04 0.88 0.81 2wqoA1 GLY 15 H 0.11 0.32 0.33 -0.55 8.43 8.64 2wqoA1 GLY 15 HA2 0.08 0.16 0.59 -0.51 4.01 4.33 2wqoA1 GLY 15 HA3 0.09 0.05 0.32 -0.51 4.01 3.96 2wqoA1 THR 16 H 0.06 0.26 0.11 -0.55 8.28 8.17 2wqoA1 THR 16 HA 0.06 0.21 1.05 -0.75 4.39 4.95 2wqoA1 THR 16 HB 0.04 -0.00 0.11 -0.04 4.32 4.43 2wqoA1 THR 16 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 2wqoA1 GLY 20 HA2 -0.02 -0.09 0.30 -0.51 4.01 3.68 2wqoA1 GLY 20 HA3 -0.02 0.20 0.43 -0.51 4.01 4.10 2wqoA1 ARG 21 H 0.00 0.27 0.34 -0.55 8.46 8.52 2wqoA1 ARG 21 HA 0.06 0.18 1.00 -0.75 4.34 4.82 2wqoA1 ARG 21 HB2 0.05 0.02 -0.00 -0.04 1.90 1.93 2wqoA1 ARG 21 HB3 0.04 -0.07 0.06 -0.04 1.80 1.78 2wqoA1 ARG 21 HG2 0.14 -0.08 -0.35 -0.04 1.67 1.33 2wqoA1 ARG 21 HG3 0.10 0.22 0.11 -0.04 1.67 2.05 2wqoA1 ARG 21 HD2 0.11 -0.03 -0.09 -0.04 3.22 3.16 2wqoA1 ARG 21 HD3 0.07 0.00 -0.05 -0.04 3.22 3.20 2wqoA1 CYS 22 H 0.10 0.78 0.43 -0.55 8.50 9.27 2wqoA1 CYS 22 HA 0.19 0.38 1.33 -0.75 4.58 5.73 2wqoA1 CYS 22 HB2 0.10 -0.11 0.13 -0.04 2.97 3.06 2wqoA1 CYS 22 HB3 0.10 0.03 0.01 -0.04 2.97 3.06 2wqoA1 GLN 23 H 0.22 0.61 0.40 -0.55 8.47 9.15 2wqoA1 GLN 23 HA 0.03 0.01 1.23 -0.75 4.36 4.87 2wqoA1 GLN 23 HB2 0.07 -0.04 -0.05 -0.04 2.15 2.09 2wqoA1 GLN 23 HB3 -0.02 0.08 -0.11 -0.04 2.02 1.93 2wqoA1 GLN 23 HG2 0.17 0.03 -0.31 -0.04 2.40 2.25 2wqoA1 GLN 23 HG3 0.34 -0.01 -0.42 -0.04 2.39 2.25 2wqoA1 GLN 23 HE21 0.19 0.01 -0.12 -0.04 6.97 7.01 2wqoA1 GLN 23 HE22 0.15 -0.02 -0.15 -0.04 7.69 7.63 2wqoA1 LYS 24 H -0.29 0.58 0.39 -0.55 8.42 8.55 2wqoA1 LYS 24 HA -0.34 0.21 0.94 -0.75 4.32 4.38 2wqoA1 LYS 24 HB2 -0.49 -0.01 0.13 -0.04 1.87 1.47 2wqoA1 LYS 24 HB3 -0.98 -0.06 0.20 -0.04 1.79 0.91 2wqoA1 LYS 24 HG2 -0.58 -0.02 -0.08 -0.04 1.46 0.74 2wqoA1 LYS 24 HG3 -0.78 0.13 0.14 -0.04 1.46 0.90 2wqoA1 LYS 24 HD2 -0.83 -0.01 -0.02 -0.04 1.69 0.79 2wqoA1 LYS 24 HD3 -0.68 -0.01 -0.03 -0.04 1.68 0.93 2wqoA1 LYS 24 HE2 -0.36 -0.01 -0.04 -0.04 2.99 2.54 2wqoA1 LYS 24 HE3 -0.80 -0.00 -0.01 -0.04 2.99 2.13 2wqoA1 ILE 25 H -0.40 0.71 0.32 -0.55 8.25 8.33 2wqoA1 ILE 25 HA -0.41 0.15 1.01 -0.75 4.18 4.17 2wqoA1 ILE 25 HB -0.63 0.01 -0.18 -0.04 1.89 1.04 2wqoA1 ILE 25 HG12 -0.48 0.02 -0.44 -0.04 1.49 0.55 2wqoA1 ILE 25 HG13 -0.35 -0.02 -0.37 -0.04 1.21 0.43 2wqoA1 ILE 25 HG23 -1.55 -0.01 -0.40 -0.04 0.93 -1.07 2wqoA1 ILE 25 HD13 -1.04 0.01 -0.33 -0.04 0.88 -0.52 2wqoA1 ARG 26 H -0.21 0.64 0.24 -0.55 8.46 8.58 2wqoA1 ARG 26 HA -0.12 0.28 0.88 -0.75 4.34 4.63 2wqoA1 ARG 26 HB2 -0.13 0.00 -0.13 -0.04 1.90 1.60 2wqoA1 ARG 26 HB3 -0.11 -0.04 0.03 -0.04 1.80 1.65 2wqoA1 ARG 26 HG2 -0.08 0.03 -0.37 -0.04 1.67 1.20 2wqoA1 ARG 26 HG3 -0.08 0.14 -0.22 -0.04 1.67 1.46 2wqoA1 ARG 26 HD2 -0.07 -0.05 -0.13 -0.04 3.22 2.93 2wqoA1 ARG 26 HD3 -0.06 -0.01 -0.08 -0.04 3.22 3.03 2wqoA1 ARG 27 H -0.04 0.65 0.08 -0.55 8.46 8.61 2wqoA1 ARG 27 HA -0.27 0.14 0.62 -0.75 4.34 4.08 2wqoA1 ARG 27 HB2 0.03 0.09 0.05 -0.04 1.90 2.02 2wqoA1 ARG 27 HB3 -0.08 -0.15 0.16 -0.04 1.80 1.68 2wqoA1 ARG 27 HG2 -0.21 -0.23 -0.11 -0.04 1.67 1.08 2wqoA1 ARG 27 HG3 -0.58 0.11 0.02 -0.04 1.67 1.18 2wqoA1 ARG 27 HD2 -0.15 0.04 -0.03 -0.04 3.22 3.03 2wqoA1 ARG 27 HD3 -0.03 0.05 -0.06 -0.04 3.22 3.15 2wqoA1 LYS 28 H -0.25 0.76 0.42 -0.55 8.42 8.80 2wqoA1 LYS 28 HA -0.09 0.06 0.25 -0.75 4.32 3.79 2wqoA1 LYS 28 HB2 -0.14 0.10 0.21 -0.04 1.87 2.00 2wqoA1 LYS 28 HB3 -0.08 -0.02 -0.02 -0.04 1.79 1.62 2wqoA1 LYS 28 HG2 -0.06 -0.04 -0.03 -0.04 1.46 1.29 2wqoA1 LYS 28 HG3 -0.09 -0.02 -0.08 -0.04 1.46 1.22 2wqoA1 LYS 28 HD2 -0.07 0.10 -0.18 -0.04 1.69 1.50 2wqoA1 LYS 28 HD3 -0.06 -0.07 -0.02 -0.04 1.68 1.49 2wqoA1 LYS 28 HE2 -0.03 -0.07 -0.06 -0.04 2.99 2.79 2wqoA1 LYS 28 HE3 -0.03 -0.02 -0.18 -0.04 2.99 2.72 2wqoA1 SER 29 H -0.15 0.11 -0.05 -0.55 8.46 7.82 2wqoA1 SER 29 HA -0.07 0.08 0.29 -0.75 4.49 4.04 2wqoA1 SER 29 HB2 -0.07 0.04 0.04 -0.04 3.95 3.92 2wqoA1 SER 29 HB3 -0.10 0.01 0.11 -0.04 3.93 3.90 2wqoA1 ASP 30 H -0.08 0.02 -0.31 -0.55 8.40 7.48 2wqoA1 ASP 30 HA -0.04 0.26 0.93 -0.75 4.63 5.01 2wqoA1 ASP 30 HB2 -0.04 0.03 0.11 -0.04 2.71 2.76 2wqoA1 ASP 30 HB3 -0.05 0.03 -0.20 -0.04 2.70 2.44 2wqoA1 GLY 31 H -0.07 0.40 0.03 -0.55 8.43 8.24 2wqoA1 GLY 31 HA2 -0.06 0.05 0.26 -0.51 4.01 3.75 2wqoA1 GLY 31 HA3 -0.04 0.07 0.44 -0.51 4.01 3.97 2wqoA1 LYS 32 H -0.06 -0.02 -0.25 -0.55 8.42 7.54 2wqoA1 LYS 32 HA -0.03 0.08 0.47 -0.75 4.32 4.08 2wqoA1 LYS 32 HB2 -0.05 0.03 0.02 -0.04 1.87 1.82 2wqoA1 LYS 32 HB3 -0.05 -0.12 0.08 -0.04 1.79 1.66 2wqoA1 LYS 32 HG2 -0.08 -0.04 -0.17 -0.04 1.46 1.13 2wqoA1 LYS 32 HG3 -0.03 0.16 -0.20 -0.04 1.46 1.35 2wqoA1 LYS 32 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2wqoA1 LYS 32 HD3 -0.09 -0.02 -0.03 -0.04 1.68 1.50 2wqoA1 LYS 32 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.85 2wqoA1 LYS 32 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 2wqoA1 ILE 33 H -0.03 0.13 0.27 -0.55 8.25 8.07 2wqoA1 ILE 33 HA -0.13 0.20 0.78 -0.75 4.18 4.27 2wqoA1 ILE 33 HB -0.01 -0.06 0.22 -0.04 1.89 2.00 2wqoA1 ILE 33 HG12 -0.05 0.04 0.19 -0.04 1.49 1.63 2wqoA1 ILE 33 HG13 -0.07 -0.03 0.08 -0.04 1.21 1.15 2wqoA1 ILE 33 HG23 -0.40 0.00 -0.01 -0.04 0.93 0.48 2wqoA1 ILE 33 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 2wqoA1 LEU 34 H -0.18 0.69 0.42 -0.55 8.37 8.76 2wqoA1 LEU 34 HA 0.04 0.08 0.82 -0.75 4.35 4.53 2wqoA1 LEU 34 HB2 -0.11 -0.08 -0.09 -0.04 1.64 1.32 2wqoA1 LEU 34 HB3 -0.00 0.12 0.15 -0.04 1.64 1.87 2wqoA1 LEU 34 HG -0.02 -0.03 -0.82 -0.04 1.64 0.73 2wqoA1 LEU 34 HD13 0.10 -0.03 -0.16 -0.04 0.93 0.80 2wqoA1 LEU 34 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 2wqoA1 VAL 35 H 0.01 0.72 0.28 -0.55 8.24 8.69 2wqoA1 VAL 35 HA -0.22 0.15 0.67 -0.75 4.13 3.98 2wqoA1 VAL 35 HB -0.03 0.04 0.07 -0.04 2.12 2.16 2wqoA1 VAL 35 HG13 0.12 0.05 -0.23 -0.04 0.97 0.87 2wqoA1 VAL 35 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.75 2wqoA1 TRP 36 H -0.01 0.47 0.34 -0.55 7.97 8.22 2wqoA1 TRP 36 HA 0.01 0.40 0.74 -0.75 4.62 5.02 2wqoA1 TRP 36 HB2 0.09 -0.00 -0.12 -0.04 3.23 3.15 2wqoA1 TRP 36 HB3 -0.10 -0.02 -0.12 -0.04 3.23 2.95 2wqoA1 TRP 36 HD1 0.07 -0.07 -0.09 -0.04 7.22 7.08 2wqoA1 TRP 36 HE1 0.09 -0.02 -0.16 -0.04 10.20 10.07 2wqoA1 TRP 36 HE3 -0.46 0.01 -0.23 -0.04 7.59 6.88 2wqoA1 TRP 36 HZ2 -0.11 -0.01 -0.14 -0.04 7.44 7.15 2wqoA1 TRP 36 HZ3 -0.41 -0.01 -0.12 -0.04 7.13 6.55 2wqoA1 TRP 36 HH2 -0.28 0.12 -0.06 -0.04 7.19 6.93 2wqoA1 LYS 37 H 0.23 0.52 0.33 -0.55 8.42 8.95 2wqoA1 LYS 37 HA 0.15 0.26 0.98 -0.75 4.32 4.96 2wqoA1 LYS 37 HB2 0.11 -0.00 0.02 -0.04 1.87 1.95 2wqoA1 LYS 37 HB3 0.10 -0.03 0.16 -0.04 1.79 1.98 2wqoA1 LYS 37 HG2 0.02 -0.03 -0.28 -0.04 1.46 1.13 2wqoA1 LYS 37 HG3 0.05 0.03 -0.08 -0.04 1.46 1.42 2wqoA1 LYS 37 HD2 0.05 0.04 -0.11 -0.04 1.69 1.63 2wqoA1 LYS 37 HD3 0.08 -0.02 -0.09 -0.04 1.68 1.61 2wqoA1 LYS 37 HE2 0.12 -0.01 -0.05 -0.04 2.99 3.01 2wqoA1 LYS 37 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.89 2wqoA1 GLU 38 H 0.00 0.67 0.36 -0.55 8.60 9.08 2wqoA1 GLU 38 HA -0.44 0.31 0.98 -0.75 4.29 4.39 2wqoA1 GLU 38 HB2 -0.11 -0.09 0.26 -0.04 2.09 2.11 2wqoA1 GLU 38 HB3 -0.35 -0.03 -0.05 -0.04 1.99 1.53 2wqoA1 GLU 38 HG2 -0.60 -0.01 -0.14 -0.04 2.34 1.56 2wqoA1 GLU 38 HG3 -0.03 0.06 -0.11 -0.04 2.34 2.22 2wqoA1 LEU 39 H -0.23 0.76 0.34 -0.55 8.37 8.69 2wqoA1 LEU 39 HA -0.08 0.22 1.05 -0.75 4.35 4.78 2wqoA1 LEU 39 HB2 -0.04 -0.06 0.13 -0.04 1.64 1.62 2wqoA1 LEU 39 HB3 -0.02 0.03 -0.07 -0.04 1.64 1.54 2wqoA1 LEU 39 HG -0.02 0.02 -0.06 -0.04 1.64 1.55 2wqoA1 LEU 39 HD13 -0.02 -0.00 -0.31 -0.04 0.93 0.56 2wqoA1 LEU 39 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 2wqoA1 ASP 40 H -0.10 0.25 0.13 -0.55 8.40 8.13 2wqoA1 ASP 40 HA -0.28 0.18 0.89 -0.75 4.63 4.67 2wqoA1 ASP 40 HB2 -0.14 0.02 0.10 -0.04 2.71 2.65 2wqoA1 ASP 40 HB3 -0.10 0.03 0.21 -0.04 2.70 2.80 2wqoA1 TYR 41 H -0.54 0.48 0.30 -0.55 8.29 7.98 2wqoA1 TYR 41 HA -0.05 0.17 0.75 -0.75 4.56 4.68 2wqoA1 TYR 41 HB2 -0.04 -0.04 0.09 -0.04 3.06 3.03 2wqoA1 TYR 41 HB3 -0.06 0.02 -0.01 -0.04 2.98 2.90 2wqoA1 TYR 41 HD2 -0.06 0.00 -0.23 -0.04 7.15 6.82 2wqoA1 TYR 41 HE2 -0.05 -0.01 -0.28 -0.04 6.85 6.47 2wqoA1 GLY 42 H -0.34 0.20 -0.06 -0.55 8.43 7.68 2wqoA1 GLY 42 HA2 -0.05 0.04 0.28 -0.51 4.01 3.78 2wqoA1 GLY 42 HA3 -0.16 0.08 0.32 -0.51 4.01 3.75 2wqoA1 SER 43 H -0.02 0.08 -0.74 -0.55 8.46 7.23 2wqoA1 SER 43 HA -0.00 0.18 0.79 -0.75 4.49 4.70 2wqoA1 SER 43 HB2 -0.03 -0.04 -0.05 -0.04 3.95 3.80 2wqoA1 SER 43 HB3 -0.01 0.02 0.00 -0.04 3.93 3.90 2wqoA1 MET 44 H 0.06 0.72 -0.03 -0.55 8.47 8.68 2wqoA1 MET 44 HA 0.02 0.09 0.82 -0.75 4.52 4.70 2wqoA1 MET 44 HB2 0.09 0.17 0.14 -0.04 2.15 2.52 2wqoA1 MET 44 HB3 0.03 -0.08 0.01 -0.04 2.03 1.94 2wqoA1 MET 44 HG2 0.02 -0.00 -0.02 -0.04 2.63 2.58 2wqoA1 MET 44 HG3 0.05 -0.03 -0.01 -0.04 2.56 2.53 2wqoA1 MET 44 HE3 0.03 0.02 -0.07 -0.04 2.10 2.03 2wqoA1 THR 45 H 0.01 0.07 0.19 -0.55 8.28 8.00 2wqoA1 THR 45 HA 0.01 0.24 0.65 -0.75 4.39 4.54 2wqoA1 THR 45 HB -0.00 -0.03 0.21 -0.04 4.32 4.46 2wqoA1 THR 45 HG23 0.00 0.06 0.08 -0.04 1.22 1.32 2wqoA1 GLU 46 H -0.00 0.21 0.18 -0.55 8.60 8.44 2wqoA1 GLU 46 HA -0.03 0.16 0.45 -0.75 4.29 4.11 2wqoA1 GLU 46 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 2wqoA1 GLU 46 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 2wqoA1 GLU 46 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2wqoA1 GLU 46 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2wqoA1 ALA 47 H -0.01 0.08 -0.09 -0.55 8.40 7.83 2wqoA1 ALA 47 HA -0.02 0.15 0.52 -0.75 4.34 4.23 2wqoA1 ALA 47 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 2wqoA1 GLU 48 H -0.01 0.02 -0.23 -0.55 8.60 7.83 2wqoA1 GLU 48 HA -0.01 0.12 0.51 -0.75 4.29 4.15 2wqoA1 GLU 48 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 2wqoA1 GLU 48 HB3 -0.00 0.08 0.06 -0.04 1.99 2.09 2wqoA1 GLU 48 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 2wqoA1 GLU 48 HG3 -0.00 -0.12 0.09 -0.04 2.34 2.26 2wqoA1 LYS 49 H -0.03 0.41 -0.29 -0.55 8.42 7.95 2wqoA1 LYS 49 HA -0.06 0.06 0.47 -0.75 4.32 4.04 2wqoA1 LYS 49 HB2 -0.07 0.05 0.08 -0.04 1.87 1.89 2wqoA1 LYS 49 HB3 -0.15 -0.03 -0.00 -0.04 1.79 1.56 2wqoA1 LYS 49 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.28 2wqoA1 LYS 49 HG3 -0.01 0.23 -0.12 -0.04 1.46 1.52 2wqoA1 LYS 49 HD2 -0.38 -0.06 -0.06 -0.04 1.69 1.15 2wqoA1 LYS 49 HD3 0.04 0.07 -0.09 -0.04 1.68 1.65 2wqoA1 LYS 49 HE2 -0.01 0.03 -0.29 -0.04 2.99 2.67 2wqoA1 LYS 49 HE3 -0.09 -0.05 -0.07 -0.04 2.99 2.75 2wqoA1 GLN 50 H -0.04 0.37 -0.24 -0.55 8.47 8.02 2wqoA1 GLN 50 HA -0.04 0.04 0.51 -0.75 4.36 4.12 2wqoA1 GLN 50 HB2 -0.03 0.06 0.19 -0.04 2.15 2.34 2wqoA1 GLN 50 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.95 2wqoA1 GLN 50 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 2wqoA1 GLN 50 HG3 -0.03 0.14 0.09 -0.04 2.39 2.55 2wqoA1 GLN 50 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 2wqoA1 GLN 50 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 2wqoA1 MET 51 H -0.03 0.45 -0.20 -0.55 8.47 8.15 2wqoA1 MET 51 HA -0.02 0.03 0.50 -0.75 4.52 4.28 2wqoA1 MET 51 HB2 -0.02 0.11 0.23 -0.04 2.15 2.43 2wqoA1 MET 51 HB3 -0.02 0.01 -0.03 -0.04 2.03 1.95 2wqoA1 MET 51 HG2 -0.02 -0.03 0.06 -0.04 2.63 2.59 2wqoA1 MET 51 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.51 2wqoA1 MET 51 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 2wqoA1 LEU 52 H -0.03 0.43 -0.18 -0.55 8.37 8.04 2wqoA1 LEU 52 HA -0.03 0.04 0.34 -0.75 4.35 3.94 2wqoA1 LEU 52 HB2 -0.02 0.05 0.11 -0.04 1.64 1.73 2wqoA1 LEU 52 HB3 -0.05 0.08 0.15 -0.04 1.64 1.78 2wqoA1 LEU 52 HG -0.04 -0.01 -0.21 -0.04 1.64 1.34 2wqoA1 LEU 52 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 2wqoA1 LEU 52 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2wqoA1 VAL 53 H -0.05 0.49 -0.21 -0.55 8.24 7.91 2wqoA1 VAL 53 HA -0.04 0.02 0.41 -0.75 4.13 3.76 2wqoA1 VAL 53 HB -0.05 0.08 0.15 -0.04 2.12 2.26 2wqoA1 VAL 53 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 2wqoA1 VAL 53 HG23 -0.08 0.00 0.01 -0.04 0.95 0.84 2wqoA1 SER 54 H -0.03 0.50 -0.13 -0.55 8.46 8.24 2wqoA1 SER 54 HA -0.02 0.03 0.47 -0.75 4.49 4.21 2wqoA1 SER 54 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.91 2wqoA1 SER 54 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2wqoA1 GLU 55 H -0.03 0.62 -0.07 -0.55 8.60 8.57 2wqoA1 GLU 55 HA -0.04 0.01 0.37 -0.75 4.29 3.88 2wqoA1 GLU 55 HB2 -0.04 0.10 0.14 -0.04 2.09 2.25 2wqoA1 GLU 55 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.86 2wqoA1 GLU 55 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 2wqoA1 GLU 55 HG3 -0.03 0.04 0.07 -0.04 2.34 2.39 2wqoA1 VAL 56 H -0.04 0.57 -0.18 -0.55 8.24 8.04 2wqoA1 VAL 56 HA -0.09 0.02 0.42 -0.75 4.13 3.73 2wqoA1 VAL 56 HB -0.03 0.08 0.12 -0.04 2.12 2.25 2wqoA1 VAL 56 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.75 2wqoA1 VAL 56 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 2wqoA1 ASN 57 H -0.03 0.50 -0.25 -0.55 8.53 8.21 2wqoA1 ASN 57 HA -0.01 0.01 0.44 -0.75 4.76 4.45 2wqoA1 ASN 57 HB2 -0.02 0.15 0.22 -0.04 2.88 3.20 2wqoA1 ASN 57 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 2wqoA1 ASN 57 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 2wqoA1 ASN 57 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 2wqoA1 LEU 58 H -0.03 0.40 -0.25 -0.55 8.37 7.94 2wqoA1 LEU 58 HA -0.01 0.07 0.67 -0.75 4.35 4.32 2wqoA1 LEU 58 HB2 -0.04 0.10 0.10 -0.04 1.64 1.76 2wqoA1 LEU 58 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.60 2wqoA1 LEU 58 HG -0.02 0.24 -0.02 -0.04 1.64 1.80 2wqoA1 LEU 58 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 2wqoA1 LEU 58 HD23 -0.01 -0.04 -0.14 -0.04 0.89 0.66 2wqoA1 LEU 59 H -0.08 0.45 -0.04 -0.55 8.37 8.15 2wqoA1 LEU 59 HA -0.11 0.03 0.50 -0.75 4.35 4.02 2wqoA1 LEU 59 HB2 -0.20 0.14 0.20 -0.04 1.64 1.74 2wqoA1 LEU 59 HB3 -0.49 -0.04 -0.03 -0.04 1.64 1.04 2wqoA1 LEU 59 HG -0.49 -0.00 0.01 -0.04 1.64 1.12 2wqoA1 LEU 59 HD13 -0.13 0.11 0.00 -0.04 0.93 0.88 2wqoA1 LEU 59 HD23 -0.32 -0.03 -0.07 -0.04 0.89 0.43 2wqoA1 ARG 60 H -0.02 0.31 -0.35 -0.55 8.46 7.85 2wqoA1 ARG 60 HA 0.06 0.16 0.36 -0.75 4.34 4.17 2wqoA1 GLU 61 H 0.01 0.26 -0.59 -0.55 8.60 7.73 2wqoA1 GLU 61 HA 0.03 0.03 0.41 -0.75 4.29 4.00 2wqoA1 GLU 61 HB2 0.01 0.19 0.10 -0.04 2.09 2.34 2wqoA1 GLU 61 HB3 0.02 -0.10 0.04 -0.04 1.99 1.90 2wqoA1 GLU 61 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 2wqoA1 GLU 61 HG3 0.01 0.22 0.13 -0.04 2.34 2.66 2wqoA1 LEU 62 H 0.03 0.29 -0.18 -0.55 8.37 7.96 2wqoA1 LEU 62 HA 0.04 -0.02 0.42 -0.75 4.35 4.03 2wqoA1 LEU 62 HB2 0.07 0.15 0.20 -0.04 1.64 2.03 2wqoA1 LEU 62 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.58 2wqoA1 LEU 62 HG 0.01 0.07 0.05 -0.04 1.64 1.73 2wqoA1 LEU 62 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2wqoA1 LEU 62 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2wqoA1 LYS 63 H 0.05 0.26 0.27 -0.55 8.42 8.45 2wqoA1 LYS 63 HA 0.03 0.14 0.87 -0.75 4.32 4.60 2wqoA1 LYS 63 HB2 0.04 0.01 0.21 -0.04 1.87 2.09 2wqoA1 LYS 63 HB3 0.03 -0.09 0.03 -0.04 1.79 1.71 2wqoA1 LYS 63 HG2 0.04 -0.10 -0.01 -0.04 1.46 1.35 2wqoA1 LYS 63 HG3 0.02 0.08 -0.09 -0.04 1.46 1.43 2wqoA1 LYS 63 HD2 0.04 0.16 -0.29 -0.04 1.69 1.56 2wqoA1 LYS 63 HD3 0.03 -0.03 0.06 -0.04 1.68 1.70 2wqoA1 LYS 63 HE2 0.04 -0.12 0.00 -0.04 2.99 2.87 2wqoA1 LYS 63 HE3 0.05 0.06 -0.01 -0.04 2.99 3.06 2wqoA1 HIS 64 H 0.06 0.39 0.03 -0.55 8.41 8.34 2wqoA1 HIS 64 HA -0.04 0.13 0.60 -0.75 4.63 4.56 2wqoA1 HIS 64 HB2 -0.02 0.13 -0.33 -0.04 3.26 3.01 2wqoA1 HIS 64 HB3 -0.02 -0.02 -0.09 -0.04 3.20 3.02 2wqoA1 HIS 64 HD2 -0.02 0.05 0.04 -0.04 6.97 7.01 2wqoA1 HIS 64 HE1 -0.04 -0.00 -0.16 -0.04 7.75 7.51 2wqoA1 PRO 65 HA -0.16 0.10 0.32 -0.51 4.44 4.19 2wqoA1 PRO 65 HB2 -0.85 0.01 -0.02 -0.04 2.28 1.37 2wqoA1 PRO 65 HB3 -0.71 0.01 0.06 -0.04 2.02 1.34 2wqoA1 PRO 65 HG2 -0.70 0.02 0.06 -0.04 2.03 1.37 2wqoA1 PRO 65 HG3 -0.85 0.05 0.05 -0.04 2.03 1.24 2wqoA1 PRO 65 HD2 -1.09 0.14 0.21 -0.04 3.68 2.90 2wqoA1 PRO 65 HD3 -0.37 0.14 0.11 -0.04 3.65 3.48 2wqoA1 ASN 66 H 0.36 0.06 -0.37 -0.55 8.53 8.03 2wqoA1 ASN 66 HA 0.04 0.33 1.01 -0.75 4.76 5.39 2wqoA1 ASN 66 HB2 0.20 -0.05 0.05 -0.04 2.88 3.04 2wqoA1 ASN 66 HB3 0.05 0.05 0.22 -0.04 2.79 3.06 2wqoA1 ASN 66 HD21 0.06 -0.14 0.03 -0.04 7.03 6.93 2wqoA1 ASN 66 HD22 0.02 0.45 0.14 -0.04 7.74 8.31 2wqoA1 ILE 67 H 0.12 0.52 -0.28 -0.55 8.25 8.05 2wqoA1 ILE 67 HA 0.05 0.14 0.86 -0.75 4.18 4.48 2wqoA1 ILE 67 HB 0.08 -0.03 -0.00 -0.04 1.89 1.90 2wqoA1 ILE 67 HG12 -0.03 0.06 0.03 -0.04 1.49 1.50 2wqoA1 ILE 67 HG13 -0.07 -0.21 -0.36 -0.04 1.21 0.54 2wqoA1 ILE 67 HG23 0.10 0.09 -0.06 -0.04 0.93 1.01 2wqoA1 ILE 67 HD13 -0.09 0.02 -0.08 -0.04 0.88 0.69 2wqoA1 VAL 68 H 0.05 0.62 0.02 -0.55 8.24 8.37 2wqoA1 VAL 68 HA -0.14 -0.06 0.32 -0.75 4.13 3.50 2wqoA1 VAL 68 HB -0.14 -0.01 0.06 -0.04 2.12 2.00 2wqoA1 VAL 68 HG13 -0.56 -0.01 -0.21 -0.04 0.97 0.15 2wqoA1 VAL 68 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.53 2wqoA1 ARG 69 H -0.26 -0.01 0.18 -0.55 8.46 7.82 2wqoA1 ARG 69 HA -0.18 0.30 0.68 -0.75 4.34 4.38 2wqoA1 ARG 69 HB2 -0.18 0.09 0.12 -0.04 1.90 1.88 2wqoA1 ARG 69 HB3 -0.42 -0.18 0.20 -0.04 1.80 1.36 2wqoA1 ARG 69 HG2 -0.42 -0.08 -0.05 -0.04 1.67 1.08 2wqoA1 ARG 69 HG3 -1.03 -0.04 -0.35 -0.04 1.67 0.21 2wqoA1 ARG 69 HD2 -0.13 0.19 0.00 -0.04 3.22 3.25 2wqoA1 ARG 69 HD3 -0.08 -0.06 0.05 -0.04 3.22 3.09 2wqoA1 TYR 70 H 0.06 0.41 0.14 -0.55 8.29 8.34 2wqoA1 TYR 70 HA -0.12 0.04 0.95 -0.75 4.56 4.68 2wqoA1 TYR 70 HB2 -0.04 0.12 -0.05 -0.04 3.06 3.05 2wqoA1 TYR 70 HB3 -0.01 -0.04 -0.08 -0.04 2.98 2.81 2wqoA1 TYR 70 HD2 -0.03 0.08 -0.05 -0.04 7.15 7.10 2wqoA1 TYR 70 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.72 2wqoA1 TYR 71 H 0.06 0.43 0.32 -0.55 8.29 8.55 2wqoA1 TYR 71 HA 0.07 0.12 0.35 -0.75 4.56 4.35 2wqoA1 TYR 71 HB2 0.06 -0.01 -0.01 -0.04 3.06 3.06 2wqoA1 TYR 71 HB3 0.07 -0.05 -0.07 -0.04 2.98 2.90 2wqoA1 TYR 71 HD2 0.03 0.01 -0.17 -0.04 7.15 6.98 2wqoA1 TYR 71 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 2wqoA1 ASP 72 H 0.21 0.39 0.23 -0.55 8.40 8.67 2wqoA1 ASP 72 HA 0.13 0.21 0.85 -0.75 4.63 5.07 2wqoA1 ASP 72 HB2 0.19 -0.03 -0.31 -0.04 2.71 2.53 2wqoA1 ASP 72 HB3 0.17 -0.09 -0.13 -0.04 2.70 2.61 2wqoA1 ARG 73 H 0.10 0.28 0.18 -0.55 8.46 8.47 2wqoA1 ARG 73 HA 0.10 0.32 0.95 -0.75 4.34 4.95 2wqoA1 ARG 73 HB2 0.04 -0.05 -0.04 -0.04 1.90 1.82 2wqoA1 ARG 73 HB3 0.05 0.06 0.03 -0.04 1.80 1.89 2wqoA1 ARG 73 HG2 0.04 0.08 -0.07 -0.04 1.67 1.69 2wqoA1 ARG 73 HG3 0.06 -0.05 0.20 -0.04 1.67 1.84 2wqoA1 ARG 73 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.07 2wqoA1 ARG 73 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2wqoA1 ILE 74 H 0.11 0.68 0.32 -0.55 8.25 8.80 2wqoA1 ILE 74 HA 0.09 0.27 1.01 -0.75 4.18 4.79 2wqoA1 ILE 74 HB 0.09 -0.05 0.03 -0.04 1.89 1.92 2wqoA1 ILE 74 HG12 0.15 0.20 -0.36 -0.04 1.49 1.44 2wqoA1 ILE 74 HG13 0.13 -0.05 -0.44 -0.04 1.21 0.81 2wqoA1 ILE 74 HG23 0.07 0.01 -0.19 -0.04 0.93 0.77 2wqoA1 ILE 74 HD13 0.21 -0.03 -0.41 -0.04 0.88 0.61 2wqoA1 ILE 75 H 0.08 0.27 0.20 -0.55 8.25 8.25 2wqoA1 ILE 75 HA 0.11 0.27 1.08 -0.75 4.18 4.89 2wqoA1 ILE 75 HB 0.05 0.01 0.15 -0.04 1.89 2.06 2wqoA1 ILE 75 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.37 2wqoA1 ILE 75 HG13 0.03 0.04 -0.16 -0.04 1.21 1.08 2wqoA1 ILE 75 HG23 0.12 -0.04 -0.16 -0.04 0.93 0.81 2wqoA1 ILE 75 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2wqoA1 ASP 76 H 0.10 0.78 0.19 -0.55 8.40 8.92 2wqoA1 ASP 76 HA 0.08 0.19 0.95 -0.75 4.63 5.09 2wqoA1 ASP 76 HB2 0.21 0.08 0.04 -0.04 2.71 3.00 2wqoA1 ASP 76 HB3 0.07 -0.09 0.29 -0.04 2.70 2.94 2wqoA1 ARG 77 H 0.07 0.32 -0.06 -0.55 8.46 8.23 2wqoA1 ARG 77 HA 0.14 0.05 0.30 -0.75 4.34 4.08 2wqoA1 ARG 77 HB2 0.07 0.03 0.08 -0.04 1.90 2.05 2wqoA1 ARG 77 HB3 0.05 0.05 -0.00 -0.04 1.80 1.86 2wqoA1 ARG 77 HG2 0.07 0.04 0.05 -0.04 1.67 1.79 2wqoA1 ARG 77 HG3 0.14 -0.01 0.05 -0.04 1.67 1.81 2wqoA1 ARG 77 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2wqoA1 ARG 77 HD3 0.04 0.03 -0.00 -0.04 3.22 3.24 2wqoA1 THR 78 H 0.03 0.02 -0.40 -0.55 8.28 7.38 2wqoA1 THR 78 HA 0.01 0.13 0.49 -0.75 4.39 4.27 2wqoA1 THR 78 HB 0.02 -0.09 0.03 -0.04 4.32 4.25 2wqoA1 THR 78 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 2wqoA1 ASN 79 H -0.02 0.37 -0.06 -0.55 8.53 8.28 2wqoA1 ASN 79 HA -0.06 0.22 0.76 -0.75 4.76 4.93 2wqoA1 THR 80 H -0.08 0.11 -0.20 -0.55 8.28 7.57 2wqoA1 THR 80 HA -0.29 -0.02 0.22 -0.75 4.39 3.55 2wqoA1 THR 80 HB -0.66 -0.07 0.16 -0.04 4.32 3.71 2wqoA1 THR 80 HG23 -0.08 0.04 -0.21 -0.04 1.22 0.93 2wqoA1 THR 81 H -0.20 0.22 -0.12 -0.55 8.28 7.63 2wqoA1 THR 81 HA -0.40 0.22 0.91 -0.75 4.39 4.37 2wqoA1 THR 81 HB -0.25 -0.10 0.04 -0.04 4.32 3.97 2wqoA1 THR 81 HG23 -1.00 -0.01 -0.30 -0.04 1.22 -0.12 2wqoA1 LEU 82 H -0.20 0.83 0.35 -0.55 8.37 8.81 2wqoA1 LEU 82 HA -0.03 0.22 1.03 -0.75 4.35 4.82 2wqoA1 LEU 82 HB2 0.17 -0.05 0.03 -0.04 1.64 1.75 2wqoA1 LEU 82 HB3 0.01 0.04 0.20 -0.04 1.64 1.85 2wqoA1 LEU 82 HG -0.03 -0.01 -0.31 -0.04 1.64 1.25 2wqoA1 LEU 82 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2wqoA1 LEU 82 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 2wqoA1 TYR 83 H 0.02 0.73 0.35 -0.55 8.29 8.84 2wqoA1 TYR 83 HA -0.28 0.38 1.10 -0.75 4.56 5.01 2wqoA1 TYR 83 HB2 -0.27 -0.10 0.11 -0.04 3.06 2.76 2wqoA1 TYR 83 HB3 -0.45 0.02 -0.14 -0.04 2.98 2.38 2wqoA1 TYR 83 HD2 -1.29 0.06 -0.20 -0.04 7.15 5.67 2wqoA1 TYR 83 HE2 -0.56 -0.03 -0.13 -0.04 6.85 6.09 2wqoA1 ILE 84 H 0.06 0.65 0.31 -0.55 8.25 8.72 2wqoA1 ILE 84 HA 0.13 0.27 1.14 -0.75 4.18 4.96 2wqoA1 ILE 84 HB 0.14 -0.09 0.19 -0.04 1.89 2.09 2wqoA1 ILE 84 HG12 0.02 0.05 -0.02 -0.04 1.49 1.50 2wqoA1 ILE 84 HG13 0.04 -0.03 -0.14 -0.04 1.21 1.04 2wqoA1 ILE 84 HG23 0.21 0.04 -0.11 -0.04 0.93 1.03 2wqoA1 ILE 84 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 2wqoA1 VAL 85 H 0.17 0.58 0.19 -0.55 8.24 8.63 2wqoA1 VAL 85 HA 0.20 0.23 0.88 -0.75 4.13 4.68 2wqoA1 VAL 85 HB 0.17 -0.10 0.11 -0.04 2.12 2.25 2wqoA1 VAL 85 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2wqoA1 VAL 85 HG23 0.08 -0.00 -0.22 -0.04 0.95 0.77 2wqoA1 MET 86 H 0.09 0.76 0.44 -0.55 8.47 9.22 2wqoA1 MET 86 HA -0.06 0.09 1.02 -0.75 4.52 4.81 2wqoA1 MET 86 HB2 -0.50 0.11 -0.00 -0.04 2.15 1.71 2wqoA1 MET 86 HB3 -0.14 -0.05 -0.28 -0.04 2.03 1.52 2wqoA1 MET 86 HG2 -0.01 -0.02 -0.11 -0.04 2.63 2.46 2wqoA1 MET 86 HG3 -0.14 0.27 -0.24 -0.04 2.56 2.41 2wqoA1 MET 86 HE3 0.19 -0.00 -0.15 -0.04 2.10 2.09 2wqoA1 GLU 87 H -0.23 0.46 0.27 -0.55 8.60 8.55 2wqoA1 GLU 87 HA 0.26 0.06 0.55 -0.75 4.29 4.40 2wqoA1 GLU 87 HB2 0.09 0.04 0.09 -0.04 2.09 2.27 2wqoA1 GLU 87 HB3 0.07 0.04 0.17 -0.04 1.99 2.23 2wqoA1 GLU 87 HG2 -0.22 -0.01 0.14 -0.04 2.34 2.20 2wqoA1 GLU 87 HG3 -0.10 -0.02 -0.30 -0.04 2.34 1.88 2wqoA1 TYR 88 H 0.17 0.22 0.20 -0.55 8.29 8.33 2wqoA1 TYR 88 HA -0.07 0.12 0.67 -0.75 4.56 4.54 2wqoA1 TYR 88 HB2 -0.05 0.02 -0.24 -0.04 3.06 2.75 2wqoA1 TYR 88 HB3 -0.02 0.05 0.05 -0.04 2.98 3.02 2wqoA1 TYR 88 HD2 -0.03 -0.00 -0.08 -0.04 7.15 7.00 2wqoA1 TYR 88 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 2wqoA1 CYS 89 H -0.27 0.22 -0.00 -0.55 8.50 7.90 2wqoA1 CYS 89 HA -0.21 0.04 0.82 -0.75 4.58 4.47 2wqoA1 CYS 89 HB2 -0.08 -0.03 0.11 -0.04 2.97 2.93 2wqoA1 CYS 89 HB3 -0.01 0.18 -0.32 -0.04 2.97 2.77 2wqoA1 GLU 90 H -0.37 0.11 0.06 -0.55 8.60 7.85 2wqoA1 GLU 90 HA -0.72 0.04 0.05 -0.75 4.29 2.90 2wqoA1 GLU 90 HB2 0.04 0.03 0.07 -0.04 2.09 2.20 2wqoA1 GLU 90 HB3 -0.14 -0.01 0.06 -0.04 1.99 1.85 2wqoA1 GLU 90 HG2 -0.06 -0.16 -0.22 -0.04 2.34 1.85 2wqoA1 GLU 90 HG3 -0.03 0.13 -0.48 -0.04 2.34 1.92 2wqoA1 GLY 91 H -0.09 0.42 -0.48 -0.55 8.43 7.74 2wqoA1 GLY 91 HA2 0.01 0.05 0.41 -0.51 4.01 3.96 2wqoA1 GLY 91 HA3 0.02 -0.00 0.18 -0.51 4.01 3.69 2wqoA1 GLY 92 H 0.01 0.43 -0.07 -0.55 8.43 8.25 2wqoA1 GLY 92 HA2 0.14 -0.00 0.30 -0.51 4.01 3.94 2wqoA1 GLY 92 HA3 0.08 0.09 0.59 -0.51 4.01 4.27 2wqoA1 ASP 93 H 0.08 0.04 0.21 -0.55 8.40 8.17 2wqoA1 ASP 93 HA -0.16 0.36 1.13 -0.75 4.63 5.20 2wqoA1 ASP 93 HB2 -0.42 0.14 0.28 -0.04 2.71 2.66 2wqoA1 ASP 93 HB3 -0.25 0.04 0.03 -0.04 2.70 2.47 2wqoA1 LEU 94 H -0.18 0.65 0.37 -0.55 8.37 8.67 2wqoA1 LEU 94 HA 0.04 0.09 0.44 -0.75 4.35 4.16 2wqoA1 LEU 94 HB2 -0.07 0.16 0.27 -0.04 1.64 1.95 2wqoA1 LEU 94 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.53 2wqoA1 LEU 94 HG -0.01 0.04 -0.10 -0.04 1.64 1.53 2wqoA1 LEU 94 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 2wqoA1 LEU 94 HD23 0.20 0.00 -0.06 -0.04 0.89 0.99 2wqoA1 ALA 95 H -0.07 0.24 -0.28 -0.55 8.40 7.74 2wqoA1 ALA 95 HA -0.01 0.10 0.35 -0.75 4.34 4.02 2wqoA1 ALA 95 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 2wqoA1 SER 96 H -0.00 0.13 -0.32 -0.55 8.46 7.72 2wqoA1 SER 96 HA 0.01 0.06 0.39 -0.75 4.49 4.19 2wqoA1 SER 96 HB2 0.02 0.16 0.08 -0.04 3.95 4.17 2wqoA1 SER 96 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2wqoA1 VAL 97 H 0.01 0.26 -0.19 -0.55 8.24 7.77 2wqoA1 VAL 97 HA -0.03 0.04 0.55 -0.75 4.13 3.94 2wqoA1 VAL 97 HB 0.05 0.08 0.16 -0.04 2.12 2.37 2wqoA1 VAL 97 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 2wqoA1 VAL 97 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 2wqoA1 ILE 98 H 0.02 0.58 -0.13 -0.55 8.25 8.16 2wqoA1 ILE 98 HA 0.02 0.07 0.38 -0.75 4.18 3.90 2wqoA1 ILE 98 HB 0.01 0.06 0.15 -0.04 1.89 2.07 2wqoA1 ILE 98 HG12 0.04 0.08 -0.03 -0.04 1.49 1.53 2wqoA1 ILE 98 HG13 0.05 0.01 0.01 -0.04 1.21 1.24 2wqoA1 ILE 98 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2wqoA1 ILE 98 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.65 2wqoA1 THR 99 H 0.00 0.44 -0.14 -0.55 8.28 8.02 2wqoA1 THR 99 HA -0.00 0.05 0.49 -0.75 4.39 4.18 2wqoA1 THR 99 HB 0.00 0.02 0.19 -0.04 4.32 4.49 2wqoA1 THR 99 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 2wqoA1 LYS 100 H -0.01 0.66 -0.06 -0.55 8.42 8.46 2wqoA1 LYS 100 HA -0.02 -0.04 0.48 -0.75 4.32 3.99 2wqoA1 LYS 100 HB2 -0.02 0.01 0.16 -0.04 1.87 1.99 2wqoA1 LYS 100 HB3 -0.03 0.17 0.19 -0.04 1.79 2.08 2wqoA1 LYS 100 HG2 -0.04 0.02 -0.14 -0.04 1.46 1.26 2wqoA1 LYS 100 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 2wqoA1 LYS 100 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.61 2wqoA1 LYS 100 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2wqoA1 LYS 100 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2wqoA1 LYS 100 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2wqoA1 GLY 101 H -0.02 0.42 -0.33 -0.55 8.43 7.95 2wqoA1 GLY 101 HA2 -0.04 -0.00 0.37 -0.51 4.01 3.83 2wqoA1 GLY 101 HA3 -0.01 0.10 0.30 -0.51 4.01 3.89 2wqoA1 THR 102 H -0.02 0.53 -0.03 -0.55 8.28 8.21 2wqoA1 THR 102 HA -0.05 0.03 0.45 -0.75 4.39 4.07 2wqoA1 THR 102 HB -0.01 0.02 0.20 -0.04 4.32 4.48 2wqoA1 THR 102 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 2wqoA1 LYS 103 H -0.02 0.58 -0.10 -0.55 8.42 8.31 2wqoA1 LYS 103 HA -0.02 -0.02 0.36 -0.75 4.32 3.89 2wqoA1 LYS 103 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.91 2wqoA1 LYS 103 HB3 -0.02 0.11 0.21 -0.04 1.79 2.05 2wqoA1 LYS 103 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.35 2wqoA1 LYS 103 HG3 -0.02 0.02 -0.22 -0.04 1.46 1.20 2wqoA1 LYS 103 HD2 -0.01 0.03 0.07 -0.04 1.69 1.74 2wqoA1 LYS 103 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2wqoA1 LYS 103 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2wqoA1 LYS 103 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 2wqoA1 GLU 104 H -0.04 0.63 -0.03 -0.55 8.60 8.62 2wqoA1 GLU 104 HA -0.03 0.05 0.46 -0.75 4.29 4.01 2wqoA1 GLU 104 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 2wqoA1 GLU 104 HB3 -0.03 -0.08 0.16 -0.04 1.99 2.00 2wqoA1 GLU 104 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2wqoA1 GLU 104 HG3 -0.03 0.08 0.10 -0.04 2.34 2.46 2wqoA1 ARG 105 H -0.07 0.36 -0.89 -0.55 8.46 7.31 2wqoA1 ARG 105 HA -0.13 0.09 0.29 -0.75 4.34 3.84 2wqoA1 ARG 105 HB2 -0.06 0.03 -0.24 -0.04 1.90 1.59 2wqoA1 ARG 105 HB3 -0.10 -0.11 0.23 -0.04 1.80 1.78 2wqoA1 ARG 105 HG2 -0.07 0.02 0.08 -0.04 1.67 1.66 2wqoA1 ARG 105 HG3 -0.05 0.16 0.00 -0.04 1.67 1.74 2wqoA1 ARG 105 HD2 -0.04 -0.03 0.00 -0.04 3.22 3.11 2wqoA1 ARG 105 HD3 -0.05 -0.06 0.04 -0.04 3.22 3.11 2wqoA1 GLN 106 H -0.11 0.57 -0.12 -0.55 8.47 8.26 2wqoA1 GLN 106 HA -0.13 0.07 0.94 -0.75 4.36 4.49 2wqoA1 GLN 106 HB2 -0.06 0.13 -0.17 -0.04 2.15 2.01 2wqoA1 GLN 106 HB3 -0.05 -0.05 -0.03 -0.04 2.02 1.84 2wqoA1 GLN 106 HG2 -0.03 -0.09 -0.06 -0.04 2.40 2.19 2wqoA1 GLN 106 HG3 -0.01 0.12 -0.26 -0.04 2.39 2.20 2wqoA1 GLN 106 HE21 0.01 -0.09 0.03 -0.04 6.97 6.87 2wqoA1 GLN 106 HE22 0.01 0.14 0.01 -0.04 7.69 7.81 2wqoA1 TYR 107 H -0.03 0.07 0.11 -0.55 8.29 7.89 2wqoA1 TYR 107 HA 0.03 0.18 0.56 -0.75 4.56 4.58 2wqoA1 TYR 107 HB2 -0.05 -0.10 0.08 -0.04 3.06 2.95 2wqoA1 TYR 107 HB3 0.06 0.09 0.02 -0.04 2.98 3.11 2wqoA1 TYR 107 HD2 0.00 -0.00 0.00 -0.04 7.15 7.11 2wqoA1 TYR 107 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.77 2wqoA1 LEU 108 H 0.27 0.26 0.16 -0.55 8.37 8.52 2wqoA1 LEU 108 HA 0.07 0.04 0.54 -0.75 4.35 4.24 2wqoA1 LEU 108 HB2 0.21 0.10 0.05 -0.04 1.64 1.96 2wqoA1 LEU 108 HB3 0.22 -0.08 -0.01 -0.04 1.64 1.72 2wqoA1 LEU 108 HG 0.10 0.08 0.07 -0.04 1.64 1.84 2wqoA1 LEU 108 HD13 0.19 0.04 -0.03 -0.04 0.93 1.08 2wqoA1 LEU 108 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.67 2wqoA1 ASP 109 H 0.08 0.13 0.14 -0.55 8.40 8.19 2wqoA1 ASP 109 HA 0.09 0.09 0.47 -0.75 4.63 4.53 2wqoA1 ASP 109 HB2 0.13 0.03 0.16 -0.04 2.71 2.99 2wqoA1 ASP 109 HB3 0.14 -0.21 -0.00 -0.04 2.70 2.58 2wqoA1 GLU 110 H 0.12 0.21 0.18 -0.55 8.60 8.56 2wqoA1 GLU 110 HA 0.25 0.13 0.47 -0.75 4.29 4.39 2wqoA1 GLU 110 HB2 0.21 0.10 0.16 -0.04 2.09 2.52 2wqoA1 GLU 110 HB3 0.10 -0.02 0.15 -0.04 1.99 2.18 2wqoA1 GLU 110 HG2 0.07 0.02 -0.13 -0.04 2.34 2.26 2wqoA1 GLU 110 HG3 0.07 -0.00 0.04 -0.04 2.34 2.40 2wqoA1 GLU 111 H 0.13 0.10 -0.15 -0.55 8.60 8.13 2wqoA1 GLU 111 HA 0.15 0.08 0.39 -0.75 4.29 4.15 2wqoA1 GLU 111 HB2 0.16 -0.04 0.05 -0.04 2.09 2.21 2wqoA1 GLU 111 HB3 0.22 0.09 -0.04 -0.04 1.99 2.22 2wqoA1 GLU 111 HG2 0.15 -0.07 0.05 -0.04 2.34 2.43 2wqoA1 GLU 111 HG3 0.15 0.04 0.02 -0.04 2.34 2.51 2wqoA1 PHE 112 H 0.25 0.09 -0.33 -0.55 8.34 7.80 2wqoA1 PHE 112 HA 0.04 0.09 0.41 -0.75 4.62 4.41 2wqoA1 PHE 112 HB2 0.04 -0.06 0.07 -0.04 3.15 3.16 2wqoA1 PHE 112 HB3 0.04 0.16 0.05 -0.04 3.06 3.27 2wqoA1 PHE 112 HD2 0.02 0.03 -0.10 -0.04 7.28 7.18 2wqoA1 PHE 112 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.26 2wqoA1 PHE 112 HZ -0.01 0.00 -0.11 -0.04 7.32 7.16 2wqoA1 VAL 113 H 0.11 0.46 -0.16 -0.55 8.24 8.10 2wqoA1 VAL 113 HA -0.24 0.02 0.39 -0.75 4.13 3.54 2wqoA1 VAL 113 HB -0.08 0.04 0.11 -0.04 2.12 2.14 2wqoA1 VAL 113 HG13 -0.23 -0.01 -0.08 -0.04 0.97 0.60 2wqoA1 VAL 113 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 2wqoA1 LEU 114 H -0.12 0.60 -0.18 -0.55 8.37 8.12 2wqoA1 LEU 114 HA -0.27 0.01 0.45 -0.75 4.35 3.79 2wqoA1 LEU 114 HB2 -0.52 0.09 0.12 -0.04 1.64 1.29 2wqoA1 LEU 114 HB3 -0.95 -0.02 0.00 -0.04 1.64 0.63 2wqoA1 LEU 114 HG -0.14 0.15 -0.02 -0.04 1.64 1.59 2wqoA1 LEU 114 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 2wqoA1 LEU 114 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 2wqoA1 ARG 115 H -0.15 0.48 -0.11 -0.55 8.46 8.13 2wqoA1 ARG 115 HA -0.08 0.15 0.57 -0.75 4.34 4.23 2wqoA1 ARG 115 HB2 -0.19 0.10 0.21 -0.04 1.90 1.98 2wqoA1 ARG 115 HB3 -0.08 0.01 0.00 -0.04 1.80 1.69 2wqoA1 ARG 115 HG2 0.10 0.04 0.17 -0.04 1.67 1.93 2wqoA1 ARG 115 HG3 0.14 0.06 0.09 -0.04 1.67 1.92 2wqoA1 ARG 115 HD2 0.17 -0.14 -0.00 -0.04 3.22 3.20 2wqoA1 ARG 115 HD3 0.10 0.20 0.07 -0.04 3.22 3.54 2wqoA1 VAL 116 H -0.40 0.52 -0.16 -0.55 8.24 7.65 2wqoA1 VAL 116 HA -0.23 0.01 0.46 -0.75 4.13 3.62 2wqoA1 VAL 116 HB -0.33 0.11 0.11 -0.04 2.12 1.97 2wqoA1 VAL 116 HG13 -0.16 -0.02 -0.17 -0.04 0.97 0.58 2wqoA1 VAL 116 HG23 -0.70 0.04 -0.04 -0.04 0.95 0.20 2wqoA1 MET 117 H -0.22 0.59 -0.12 -0.55 8.47 8.17 2wqoA1 MET 117 HA -0.14 0.00 0.28 -0.75 4.52 3.91 2wqoA1 MET 117 HB2 -0.17 0.01 0.07 -0.04 2.15 2.01 2wqoA1 MET 117 HB3 -0.19 0.08 0.15 -0.04 2.03 2.03 2wqoA1 MET 117 HG2 -0.13 0.02 -0.36 -0.04 2.63 2.12 2wqoA1 MET 117 HG3 -0.11 -0.04 -0.08 -0.04 2.56 2.29 2wqoA1 MET 117 HE3 -0.15 -0.00 -0.06 -0.04 2.10 1.84 2wqoA1 THR 118 H -0.19 0.64 -0.16 -0.55 8.28 8.01 2wqoA1 THR 118 HA -0.16 0.00 0.36 -0.75 4.39 3.84 2wqoA1 THR 118 HB -0.22 0.22 0.11 -0.04 4.32 4.38 2wqoA1 THR 118 HG23 -0.67 -0.03 -0.24 -0.04 1.22 0.24 2wqoA1 GLN 119 H -0.14 0.66 -0.07 -0.55 8.47 8.38 2wqoA1 GLN 119 HA -0.04 -0.05 0.43 -0.75 4.36 3.94 2wqoA1 GLN 119 HB2 -0.07 0.10 0.21 -0.04 2.15 2.35 2wqoA1 GLN 119 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 2wqoA1 GLN 119 HG2 -0.02 -0.22 0.09 -0.04 2.40 2.21 2wqoA1 GLN 119 HG3 -0.09 0.34 0.22 -0.04 2.39 2.82 2wqoA1 GLN 119 HE21 0.06 0.09 -0.03 -0.04 6.97 7.05 2wqoA1 GLN 119 HE22 0.01 0.52 -0.01 -0.04 7.69 8.16 2wqoA1 LEU 120 H -0.10 0.77 -0.09 -0.55 8.37 8.41 2wqoA1 LEU 120 HA -0.05 0.02 0.45 -0.75 4.35 4.02 2wqoA1 LEU 120 HB2 -0.09 0.27 0.08 -0.04 1.64 1.86 2wqoA1 LEU 120 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.42 2wqoA1 LEU 120 HG -0.08 0.02 -0.02 -0.04 1.64 1.52 2wqoA1 LEU 120 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2wqoA1 LEU 120 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2wqoA1 THR 121 H -0.08 0.50 -0.33 -0.55 8.28 7.82 2wqoA1 THR 121 HA -0.06 0.00 0.47 -0.75 4.39 4.05 2wqoA1 THR 121 HB -0.06 0.12 0.13 -0.04 4.32 4.47 2wqoA1 THR 121 HG23 -0.02 -0.04 -0.02 -0.04 1.22 1.09 2wqoA1 LEU 122 H -0.04 0.54 -0.10 -0.55 8.37 8.23 2wqoA1 LEU 122 HA 0.00 -0.01 0.51 -0.75 4.35 4.10 2wqoA1 LEU 122 HB2 0.07 0.13 0.16 -0.04 1.64 1.96 2wqoA1 LEU 122 HB3 0.19 -0.07 0.03 -0.04 1.64 1.74 2wqoA1 LEU 122 HG 0.01 0.09 0.07 -0.04 1.64 1.77 2wqoA1 LEU 122 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2wqoA1 LEU 122 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 2wqoA1 ALA 123 H -0.06 0.54 -0.17 -0.55 8.40 8.17 2wqoA1 ALA 123 HA -0.37 -0.03 0.49 -0.75 4.34 3.67 2wqoA1 ALA 123 HB3 -0.07 0.06 0.15 -0.04 1.41 1.51 2wqoA1 LEU 124 H -0.13 0.55 -0.15 -0.55 8.37 8.10 2wqoA1 LEU 124 HA -0.27 0.04 0.40 -0.75 4.35 3.77 2wqoA1 LEU 124 HB2 -0.15 0.14 0.17 -0.04 1.64 1.76 2wqoA1 LEU 124 HB3 -0.40 -0.09 -0.07 -0.04 1.64 1.04 2wqoA1 LEU 124 HG -0.08 0.15 0.04 -0.04 1.64 1.71 2wqoA1 LEU 124 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2wqoA1 LEU 124 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 2wqoA1 LYS 125 H -0.15 0.62 -0.12 -0.55 8.42 8.21 2wqoA1 LYS 125 HA -0.07 -0.06 0.47 -0.75 4.32 3.90 2wqoA1 LYS 125 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 2wqoA1 LYS 125 HB3 -0.04 0.16 0.18 -0.04 1.79 2.05 2wqoA1 LYS 125 HG2 0.02 0.03 -0.14 -0.04 1.46 1.32 2wqoA1 LYS 125 HG3 0.03 -0.09 0.03 -0.04 1.46 1.40 2wqoA1 LYS 125 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.54 2wqoA1 LYS 125 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 2wqoA1 LYS 125 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 2wqoA1 LYS 125 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2wqoA1 GLU 126 H -0.22 0.48 -0.31 -0.55 8.60 8.00 2wqoA1 GLU 126 HA -0.07 -0.01 0.41 -0.75 4.29 3.87 2wqoA1 GLU 126 HB2 -0.50 -0.03 0.10 -0.04 2.09 1.63 2wqoA1 GLU 126 HB3 -0.42 0.20 0.15 -0.04 1.99 1.87 2wqoA1 GLU 126 HG2 -0.19 -0.04 -0.08 -0.04 2.34 1.99 2wqoA1 GLU 126 HG3 -0.10 0.02 -0.26 -0.04 2.34 1.96 2wqoA1 CYS 127 H -0.20 0.44 -0.09 -0.55 8.50 8.10 2wqoA1 CYS 127 HA -0.05 0.02 0.48 -0.75 4.58 4.28 2wqoA1 CYS 127 HB2 -0.20 0.05 0.16 -0.04 2.97 2.94 2wqoA1 CYS 127 HB3 -0.02 -0.03 0.09 -0.04 2.97 2.96 2wqoA1 HIS 128 H -0.19 0.58 -0.10 -0.55 8.41 8.15 2wqoA1 HIS 128 HA -0.01 0.04 0.45 -0.75 4.63 4.37 2wqoA1 HIS 128 HB2 -0.01 0.06 0.14 -0.04 3.26 3.42 2wqoA1 HIS 128 HB3 0.00 -0.09 0.04 -0.04 3.20 3.10 2wqoA1 HIS 128 HD2 -0.00 0.03 -0.09 -0.04 6.97 6.86 2wqoA1 HIS 128 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2wqoA1 ARG 129 H 0.04 0.45 -0.20 -0.55 8.46 8.20 2wqoA1 ARG 129 HA 0.05 -0.06 0.44 -0.75 4.34 4.01 2wqoA1 ARG 129 HB2 0.02 0.14 0.18 -0.04 1.90 2.20 2wqoA1 ARG 129 HB3 0.02 0.10 0.05 -0.04 1.80 1.93 2wqoA1 ARG 129 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 2wqoA1 ARG 129 HG3 0.03 -0.07 0.07 -0.04 1.67 1.66 2wqoA1 ARG 129 HD2 0.03 -0.07 0.00 -0.04 3.22 3.15 2wqoA1 ARG 129 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2wqoA1 ARG 130 H 0.02 0.33 -0.38 -0.55 8.46 7.88 2wqoA1 ARG 130 HA 0.02 0.05 0.40 -0.75 4.34 4.05 2wqoA1 ARG 130 HB2 0.01 0.06 0.08 -0.04 1.90 2.02 2wqoA1 ARG 130 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 2wqoA1 ARG 130 HG2 0.00 0.25 0.16 -0.04 1.67 2.04 2wqoA1 ARG 130 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.60 2wqoA1 ARG 130 HD2 0.01 -0.06 -0.13 -0.04 3.22 3.00 2wqoA1 ARG 130 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2wqoA1 LEU 142 HA 0.05 -0.06 0.16 -0.75 4.35 3.74 2wqoA1 LEU 142 HB2 0.06 0.00 0.03 -0.04 1.64 1.69 2wqoA1 LEU 142 HB3 0.12 -0.01 0.07 -0.04 1.64 1.78 2wqoA1 LEU 142 HG 0.10 0.00 -0.30 -0.04 1.64 1.40 2wqoA1 LEU 142 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2wqoA1 LEU 142 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.77 2wqoA1 LYS 143 H 0.01 0.23 0.11 -0.55 8.42 8.22 2wqoA1 LYS 143 HA 0.06 0.21 0.57 -0.75 4.32 4.41 2wqoA1 LYS 143 HB2 -0.18 -0.05 0.09 -0.04 1.87 1.68 2wqoA1 LYS 143 HB3 -0.18 0.16 -0.10 -0.04 1.79 1.63 2wqoA1 LYS 143 HG2 -0.02 0.15 -0.15 -0.04 1.46 1.40 2wqoA1 LYS 143 HG3 -0.04 -0.26 -0.15 -0.04 1.46 0.96 2wqoA1 LYS 143 HD2 -0.06 -0.10 -0.05 -0.04 1.69 1.44 2wqoA1 LYS 143 HD3 -0.07 0.08 -0.06 -0.04 1.68 1.59 2wqoA1 LYS 143 HE2 -0.00 0.08 -0.05 -0.04 2.99 2.98 2wqoA1 LYS 143 HE3 0.00 -0.06 -0.13 -0.04 2.99 2.76 2wqoA1 PRO 144 HA -0.04 0.13 0.33 -0.51 4.44 4.35 2wqoA1 PRO 144 HB2 -0.03 -0.03 0.00 -0.04 2.28 2.18 2wqoA1 PRO 144 HB3 -0.01 0.06 -0.15 -0.04 2.02 1.88 2wqoA1 PRO 144 HG2 0.01 0.10 0.02 -0.04 2.03 2.13 2wqoA1 PRO 144 HG3 0.09 0.12 0.00 -0.04 2.03 2.21 2wqoA1 PRO 144 HD2 -0.13 0.10 0.17 -0.04 3.68 3.78 2wqoA1 PRO 144 HD3 0.02 0.23 0.17 -0.04 3.65 4.03 2wqoA1 ALA 145 H -0.07 0.21 -0.21 -0.55 8.40 7.78 2wqoA1 ALA 145 HA -0.13 -0.04 0.46 -0.75 4.34 3.88 2wqoA1 ALA 145 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 2wqoA1 ASN 146 H -0.12 0.42 -0.58 -0.55 8.53 7.70 2wqoA1 ASN 146 HA -0.04 0.15 0.77 -0.75 4.76 4.89 2wqoA1 ASN 146 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 2wqoA1 ASN 146 HB3 0.05 -0.00 0.13 -0.04 2.79 2.93 2wqoA1 ASN 146 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 2wqoA1 ASN 146 HD22 0.03 0.14 -0.04 -0.04 7.74 7.83 2wqoA1 VAL 147 H -0.45 0.36 -0.14 -0.55 8.24 7.46 2wqoA1 VAL 147 HA -0.14 0.30 1.13 -0.75 4.13 4.67 2wqoA1 VAL 147 HB -0.13 -0.09 0.16 -0.04 2.12 2.01 2wqoA1 VAL 147 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 2wqoA1 VAL 147 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.68 2wqoA1 PHE 148 H 0.08 0.74 0.32 -0.55 8.34 8.93 2wqoA1 PHE 148 HA 0.02 0.27 1.06 -0.75 4.62 5.21 2wqoA1 PHE 148 HB2 -0.02 -0.01 -0.07 -0.04 3.15 3.01 2wqoA1 PHE 148 HB3 -0.02 0.03 -0.05 -0.04 3.06 2.97 2wqoA1 PHE 148 HD2 0.01 0.09 -0.26 -0.04 7.28 7.07 2wqoA1 PHE 148 HE2 0.04 -0.06 -0.11 -0.04 7.38 7.21 2wqoA1 PHE 148 HZ 0.04 0.05 -0.02 -0.04 7.32 7.35 2wqoA1 LEU 149 H 0.14 0.68 0.20 -0.55 8.37 8.85 2wqoA1 LEU 149 HA 0.09 0.38 1.01 -0.75 4.35 5.08 2wqoA1 LEU 149 HB2 0.07 -0.07 -0.04 -0.04 1.64 1.56 2wqoA1 LEU 149 HB3 0.10 0.02 -0.01 -0.04 1.64 1.71 2wqoA1 LEU 149 HG 0.10 -0.01 -0.30 -0.04 1.64 1.39 2wqoA1 LEU 149 HD13 0.16 0.02 -0.14 -0.04 0.93 0.92 2wqoA1 LEU 149 HD23 0.17 0.01 -0.28 -0.04 0.89 0.76 2wqoA1 ASP 150 H 0.05 0.46 0.15 -0.55 8.40 8.51 2wqoA1 ASP 150 HA -0.06 0.00 0.86 -0.75 4.63 4.68 2wqoA1 ASP 150 HB2 -0.00 -0.01 0.24 -0.04 2.71 2.89 2wqoA1 ASP 150 HB3 0.00 0.12 0.01 -0.04 2.70 2.79 2wqoA1 GLY 151 H 0.00 0.21 0.18 -0.55 8.43 8.29 2wqoA1 GLY 151 HA2 0.01 0.17 0.44 -0.51 4.01 4.12 2wqoA1 GLY 151 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 2wqoA1 LYS 152 H 0.04 -0.04 -0.36 -0.55 8.42 7.50 2wqoA1 LYS 152 HA 0.05 0.26 0.85 -0.75 4.32 4.73 2wqoA1 LYS 152 HB2 0.06 0.03 0.10 -0.04 1.87 2.03 2wqoA1 LYS 152 HB3 0.06 0.06 0.16 -0.04 1.79 2.03 2wqoA1 LYS 152 HG2 0.05 0.07 -0.08 -0.04 1.46 1.46 2wqoA1 LYS 152 HG3 0.05 -0.24 -0.25 -0.04 1.46 0.97 2wqoA1 LYS 152 HD2 0.06 -0.08 0.06 -0.04 1.69 1.70 2wqoA1 LYS 152 HD3 0.08 0.14 0.08 -0.04 1.68 1.94 2wqoA1 LYS 152 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2wqoA1 LYS 152 HE3 0.07 -0.12 0.03 -0.04 2.99 2.92 2wqoA1 GLN 153 H 0.07 0.21 -0.23 -0.55 8.47 7.97 2wqoA1 GLN 153 HA 0.12 0.05 0.23 -0.75 4.36 4.01 2wqoA1 GLN 153 HB2 0.10 0.26 0.06 -0.04 2.15 2.53 2wqoA1 GLN 153 HB3 0.13 -0.00 0.15 -0.04 2.02 2.25 2wqoA1 GLN 153 HG2 0.09 -0.00 -0.07 -0.04 2.40 2.38 2wqoA1 GLN 153 HG3 0.06 -0.06 -0.39 -0.04 2.39 1.96 2wqoA1 GLN 153 HE21 0.08 -0.04 -0.04 -0.04 6.97 6.93 2wqoA1 GLN 153 HE22 0.08 -0.01 -0.04 -0.04 7.69 7.68 2wqoA1 ASN 154 H 0.07 -0.17 -0.28 -0.55 8.53 7.60 2wqoA1 ASN 154 HA 0.06 0.31 0.96 -0.75 4.76 5.34 2wqoA1 ASN 154 HB2 0.04 -0.14 -0.01 -0.04 2.88 2.73 2wqoA1 ASN 154 HB3 0.04 0.13 0.03 -0.04 2.79 2.95 2wqoA1 ASN 154 HD21 0.04 0.57 0.07 -0.04 7.03 7.67 2wqoA1 ASN 154 HD22 0.03 -0.12 -0.03 -0.04 7.74 7.58 2wqoA1 VAL 155 H 0.02 0.22 0.15 -0.55 8.24 8.08 2wqoA1 VAL 155 HA 0.04 0.30 0.96 -0.75 4.13 4.68 2wqoA1 VAL 155 HB -0.04 -0.02 0.06 -0.04 2.12 2.07 2wqoA1 VAL 155 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.72 2wqoA1 VAL 155 HG23 -0.08 0.01 -0.27 -0.04 0.95 0.57 2wqoA1 LYS 156 H 0.08 0.71 0.29 -0.55 8.42 8.94 2wqoA1 LYS 156 HA 0.05 0.29 0.83 -0.75 4.32 4.73 2wqoA1 LYS 156 HB2 0.10 -0.08 -0.17 -0.04 1.87 1.68 2wqoA1 LYS 156 HB3 0.05 -0.03 -0.43 -0.04 1.79 1.34 2wqoA1 LYS 156 HG2 0.01 0.20 -0.29 -0.04 1.46 1.35 2wqoA1 LYS 156 HG3 0.03 -0.11 -0.69 -0.04 1.46 0.64 2wqoA1 LYS 156 HD2 0.01 -0.10 -0.29 -0.04 1.69 1.27 2wqoA1 LYS 156 HD3 -0.03 0.00 -0.29 -0.04 1.68 1.32 2wqoA1 LYS 156 HE2 0.00 -0.06 -0.17 -0.04 2.99 2.72 2wqoA1 LYS 156 HE3 -0.00 -0.11 -0.12 -0.04 2.99 2.72 2wqoA1 LEU 157 H 0.05 0.79 0.30 -0.55 8.37 8.96 2wqoA1 LEU 157 HA 0.08 0.14 0.82 -0.75 4.35 4.64 2wqoA1 LEU 157 HB2 0.01 -0.02 0.18 -0.04 1.64 1.76 2wqoA1 LEU 157 HB3 0.02 -0.00 0.26 -0.04 1.64 1.88 2wqoA1 LEU 157 HG 0.06 0.15 0.00 -0.04 1.64 1.81 2wqoA1 LEU 157 HD13 0.02 0.04 0.09 -0.04 0.93 1.04 2wqoA1 LEU 157 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2wqoA1 GLY 158 H 0.23 0.53 0.26 -0.55 8.43 8.91 2wqoA1 GLY 158 HA2 0.21 0.20 0.93 -0.51 4.01 4.84 2wqoA1 GLY 158 HA3 0.34 -0.06 0.32 -0.51 4.01 4.11 2wqoA1 ASP 159 H 0.26 0.10 0.01 -0.55 8.40 8.23 2wqoA1 ASP 159 HA 0.13 0.04 0.15 -0.75 4.63 4.19 2wqoA1 ASP 159 HB2 0.20 -0.03 -0.04 -0.04 2.71 2.80 2wqoA1 ASP 159 HB3 0.12 0.09 -0.10 -0.04 2.70 2.77 2wqoA1 GLY 178 HA2 0.00 -0.10 0.21 -0.51 4.01 3.61 2wqoA1 GLY 178 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.59 2wqoA1 THR 179 H -0.06 0.07 0.08 -0.55 8.28 7.82 2wqoA1 THR 179 HA -0.17 0.11 0.46 -0.75 4.39 4.04 2wqoA1 THR 179 HB -1.11 -0.04 0.04 -0.04 4.32 3.18 2wqoA1 THR 179 HG23 -0.35 0.00 -0.13 -0.04 1.22 0.70 2wqoA1 PRO 180 HA -0.03 0.10 0.53 -0.51 4.44 4.53 2wqoA1 PRO 180 HB2 -0.00 -0.02 0.16 -0.04 2.28 2.38 2wqoA1 PRO 180 HB3 -0.03 0.09 0.09 -0.04 2.02 2.12 2wqoA1 PRO 180 HG2 -0.06 0.03 0.06 -0.04 2.03 2.02 2wqoA1 PRO 180 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 2wqoA1 PRO 180 HD2 -0.16 0.01 0.08 -0.04 3.68 3.57 2wqoA1 PRO 180 HD3 -0.09 0.24 0.25 -0.04 3.65 4.00 2wqoA1 TYR 181 H 0.01 0.44 -0.04 -0.55 8.29 8.14 2wqoA1 TYR 181 HA 0.16 0.07 0.20 -0.75 4.56 4.23 2wqoA1 TYR 181 HB2 0.03 -0.03 0.09 -0.04 3.06 3.11 2wqoA1 TYR 181 HB3 0.30 0.03 0.01 -0.04 2.98 3.28 2wqoA1 TYR 181 HD2 0.04 0.18 0.10 -0.04 7.15 7.43 2wqoA1 TYR 181 HE2 0.01 -0.09 0.09 -0.04 6.85 6.83 2wqoA1 TYR 182 H 0.31 0.01 -0.45 -0.55 8.29 7.61 2wqoA1 TYR 182 HA 0.28 0.19 0.51 -0.75 4.56 4.79 2wqoA1 TYR 182 HB2 0.13 -0.02 -0.02 -0.04 3.06 3.11 2wqoA1 TYR 182 HB3 0.17 0.01 0.14 -0.04 2.98 3.25 2wqoA1 TYR 182 HD2 0.12 0.08 -0.30 -0.04 7.15 7.00 2wqoA1 TYR 182 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 2wqoA1 MET 183 H 0.21 0.46 -0.30 -0.55 8.47 8.29 2wqoA1 MET 183 HA 0.07 -0.05 0.37 -0.75 4.52 4.15 2wqoA1 MET 183 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 2wqoA1 MET 183 HB3 -0.00 0.04 0.03 -0.04 2.03 2.06 2wqoA1 MET 183 HG2 -0.11 0.05 -0.33 -0.04 2.63 2.19 2wqoA1 MET 183 HG3 -0.07 -0.07 -0.15 -0.04 2.56 2.23 2wqoA1 MET 183 HE3 -0.02 -0.03 -0.03 -0.04 2.10 1.99 2wqoA1 SER 184 H -0.16 0.03 0.15 -0.55 8.46 7.94 2wqoA1 SER 184 HA -1.90 0.27 0.52 -0.75 4.49 2.63 2wqoA1 SER 184 HB2 -0.81 0.09 0.14 -0.04 3.95 3.32 2wqoA1 SER 184 HB3 -0.36 0.14 0.19 -0.04 3.93 3.86 2wqoA1 PRO 185 HA -0.36 0.10 0.31 -0.51 4.44 3.99 2wqoA1 PRO 185 HB2 -0.35 -0.04 0.14 -0.04 2.28 1.99 2wqoA1 PRO 185 HB3 -0.30 0.05 0.07 -0.04 2.02 1.81 2wqoA1 PRO 185 HG2 -0.65 0.14 0.14 -0.04 2.03 1.63 2wqoA1 PRO 185 HG3 -0.67 0.20 0.06 -0.04 2.03 1.58 2wqoA1 PRO 185 HD2 -1.63 0.07 0.21 -0.04 3.68 2.29 2wqoA1 PRO 185 HD3 -2.56 0.27 0.19 -0.04 3.65 1.50 2wqoA1 GLU 186 H -0.33 0.18 -0.12 -0.55 8.60 7.78 2wqoA1 GLU 186 HA -0.14 0.08 0.39 -0.75 4.29 3.86 2wqoA1 GLU 186 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 2wqoA1 GLU 186 HB3 -0.13 0.02 0.13 -0.04 1.99 1.96 2wqoA1 GLU 186 HG2 -0.15 -0.07 -0.01 -0.04 2.34 2.07 2wqoA1 GLU 186 HG3 -0.09 0.01 -0.01 -0.04 2.34 2.21 2wqoA1 GLN 187 H -0.20 0.13 -0.27 -0.55 8.47 7.59 2wqoA1 GLN 187 HA -0.08 0.18 0.46 -0.75 4.36 4.17 2wqoA1 GLN 187 HB2 -0.11 0.01 0.01 -0.04 2.15 2.03 2wqoA1 GLN 187 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 2wqoA1 GLN 187 HG2 -0.10 -0.14 -0.06 -0.04 2.40 2.06 2wqoA1 GLN 187 HG3 -0.06 0.00 -0.02 -0.04 2.39 2.27 2wqoA1 GLN 187 HE21 -0.04 0.06 -5.40 -0.04 6.97 1.55 2wqoA1 GLN 187 HE22 -0.06 -0.12 -0.31 -0.04 7.69 7.16 2wqoA1 MET 188 H -0.17 0.24 -0.81 -0.55 8.47 7.19 2wqoA1 MET 188 HA -0.09 0.06 0.61 -0.75 4.52 4.35 2wqoA1 MET 188 HB2 -0.16 0.03 -0.14 -0.04 2.15 1.84 2wqoA1 MET 188 HB3 -0.17 0.28 0.09 -0.04 2.03 2.18 2wqoA1 MET 188 HG2 -0.10 -0.03 -0.06 -0.04 2.63 2.40 2wqoA1 MET 188 HG3 -0.09 -0.07 0.07 -0.04 2.56 2.44 2wqoA1 MET 188 HE3 -0.09 -0.00 -0.10 -0.04 2.10 1.87 2wqoA1 ASN 189 H -0.10 0.26 -0.32 -0.55 8.53 7.82 2wqoA1 ASN 189 HA -0.06 0.13 0.85 -0.75 4.76 4.93 2wqoA1 ASN 189 HB2 -0.07 -0.02 0.27 -0.04 2.88 3.02 2wqoA1 ASN 189 HB3 -0.05 -0.07 0.06 -0.04 2.79 2.68 2wqoA1 ASN 189 HD21 -0.10 -0.02 -0.08 -0.04 7.03 6.80 2wqoA1 ASN 189 HD22 -0.08 -0.08 0.02 -0.04 7.74 7.56 2wqoA1 ARG 190 H -0.06 0.37 0.15 -0.55 8.46 8.36 2wqoA1 ARG 190 HA -0.04 0.26 0.76 -0.75 4.34 4.56 2wqoA1 ASN 194 HA -0.04 -0.07 0.31 -0.75 4.76 4.21 2wqoA1 ASN 194 HB2 -0.03 0.10 0.34 -0.04 2.88 3.24 2wqoA1 ASN 194 HB3 -0.03 -0.03 0.15 -0.04 2.79 2.84 2wqoA1 ASN 194 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 2wqoA1 ASN 194 HD22 -0.04 0.07 0.06 -0.04 7.74 7.78 2wqoA1 GLU 195 H -0.10 0.17 0.14 -0.55 8.60 8.26 2wqoA1 GLU 195 HA -0.18 0.15 0.54 -0.75 4.29 4.04 2wqoA1 GLU 195 HB2 -0.21 -0.02 0.12 -0.04 2.09 1.94 2wqoA1 GLU 195 HB3 -0.60 0.00 0.11 -0.04 1.99 1.46 2wqoA1 GLU 195 HG2 -0.72 0.08 0.06 -0.04 2.34 1.71 2wqoA1 GLU 195 HG3 -0.23 -0.01 0.09 -0.04 2.34 2.15 2wqoA1 LYS 196 H -0.03 0.07 -0.22 -0.55 8.42 7.69 2wqoA1 LYS 196 HA 0.05 0.15 0.60 -0.75 4.32 4.37 2wqoA1 LYS 196 HB2 0.01 -0.09 0.01 -0.04 1.87 1.76 2wqoA1 LYS 196 HB3 0.04 0.13 0.11 -0.04 1.79 2.02 2wqoA1 LYS 196 HG2 0.01 -0.14 -0.04 -0.04 1.46 1.25 2wqoA1 LYS 196 HG3 0.03 0.05 -0.14 -0.04 1.46 1.36 2wqoA1 LYS 196 HD2 0.05 0.19 -0.04 -0.04 1.69 1.86 2wqoA1 LYS 196 HD3 0.04 -0.08 -0.08 -0.04 1.68 1.53 2wqoA1 LYS 196 HE2 0.04 -0.10 -0.30 -0.04 2.99 2.59 2wqoA1 LYS 196 HE3 0.03 -0.14 -0.08 -0.04 2.99 2.76 2wqoA1 SER 197 H 0.01 0.35 -0.34 -0.55 8.46 7.93 2wqoA1 SER 197 HA 0.05 0.08 0.63 -0.75 4.49 4.50 2wqoA1 SER 197 HB2 0.02 0.17 0.05 -0.04 3.95 4.15 2wqoA1 SER 197 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 2wqoA1 ASP 198 H 0.08 0.25 -0.18 -0.55 8.40 8.00 2wqoA1 ASP 198 HA 0.12 0.09 0.50 -0.75 4.63 4.59 2wqoA1 ASP 198 HB2 0.21 0.17 0.12 -0.04 2.71 3.17 2wqoA1 ASP 198 HB3 0.14 -0.02 -0.01 -0.04 2.70 2.77 2wqoA1 ILE 199 H 0.11 0.24 -0.23 -0.55 8.25 7.82 2wqoA1 ILE 199 HA 0.05 -0.02 0.42 -0.75 4.18 3.88 2wqoA1 ILE 199 HB 0.10 0.18 0.14 -0.04 1.89 2.26 2wqoA1 ILE 199 HG12 0.09 0.11 0.18 -0.04 1.49 1.83 2wqoA1 ILE 199 HG13 0.07 0.06 0.04 -0.04 1.21 1.33 2wqoA1 ILE 199 HG23 0.03 0.03 -0.03 -0.04 0.93 0.93 2wqoA1 ILE 199 HD13 0.07 -0.04 -0.05 -0.04 0.88 0.82 2wqoA1 TRP 200 H 0.26 0.31 -0.22 -0.55 7.97 7.77 2wqoA1 TRP 200 HA -0.04 0.35 0.49 -0.75 4.62 4.66 2wqoA1 TRP 200 HB2 -0.02 0.05 0.18 -0.04 3.23 3.41 2wqoA1 TRP 200 HB3 -0.01 0.09 0.24 -0.04 3.23 3.50 2wqoA1 TRP 200 HD1 -0.00 0.14 -0.31 -0.04 7.22 7.01 2wqoA1 TRP 200 HE1 0.02 0.05 -0.43 -0.04 10.20 9.80 2wqoA1 TRP 200 HE3 -0.00 0.16 -0.04 -0.04 7.59 7.67 2wqoA1 TRP 200 HZ2 -0.20 -0.02 -0.03 -0.04 7.44 7.15 2wqoA1 TRP 200 HZ3 0.07 0.16 -0.47 -0.04 7.13 6.84 2wqoA1 TRP 200 HH2 0.01 0.05 0.01 -0.04 7.19 7.22 2wqoA1 SER 201 H 0.28 0.47 -0.11 -0.55 8.46 8.56 2wqoA1 SER 201 HA 0.08 0.04 0.41 -0.75 4.49 4.27 2wqoA1 SER 201 HB2 0.15 0.04 0.18 -0.04 3.95 4.28 2wqoA1 SER 201 HB3 0.23 0.04 0.08 -0.04 3.93 4.23 2wqoA1 LEU 202 H 0.01 0.61 -0.22 -0.55 8.37 8.22 2wqoA1 LEU 202 HA -0.07 -0.04 0.43 -0.75 4.35 3.91 2wqoA1 LEU 202 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.60 2wqoA1 LEU 202 HB3 -0.04 0.16 0.14 -0.04 1.64 1.86 2wqoA1 LEU 202 HG -0.10 -0.02 -0.29 -0.04 1.64 1.18 2wqoA1 LEU 202 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.72 2wqoA1 LEU 202 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.73 2wqoA1 GLY 203 H -0.18 0.71 -0.15 -0.55 8.43 8.26 2wqoA1 GLY 203 HA2 -0.23 -0.09 0.44 -0.51 4.01 3.62 2wqoA1 GLY 203 HA3 -0.35 0.16 0.26 -0.51 4.01 3.56 2wqoA1 CYS 204 H -0.55 0.58 -0.18 -0.55 8.50 7.80 2wqoA1 CYS 204 HA -0.57 0.02 0.36 -0.75 4.58 3.63 2wqoA1 CYS 204 HB2 -1.18 0.14 0.11 -0.04 2.97 2.00 2wqoA1 CYS 204 HB3 -1.01 -0.11 -0.03 -0.04 2.97 1.78 2wqoA1 LEU 205 H -0.46 0.56 -0.19 -0.55 8.37 7.74 2wqoA1 LEU 205 HA -0.04 -0.03 0.46 -0.75 4.35 3.98 2wqoA1 LEU 205 HB2 0.09 0.10 0.00 -0.04 1.64 1.80 2wqoA1 LEU 205 HB3 -0.09 0.14 0.11 -0.04 1.64 1.76 2wqoA1 LEU 205 HG 0.08 -0.11 -0.11 -0.04 1.64 1.46 2wqoA1 LEU 205 HD13 0.05 -0.01 -0.30 -0.04 0.93 0.63 2wqoA1 LEU 205 HD23 -0.06 -0.01 -0.39 -0.04 0.89 0.39 2wqoA1 LEU 206 H -0.19 0.78 -0.05 -0.55 8.37 8.37 2wqoA1 LEU 206 HA -0.15 -0.04 0.38 -0.75 4.35 3.79 2wqoA1 LEU 206 HB2 -0.18 0.15 0.09 -0.04 1.64 1.65 2wqoA1 LEU 206 HB3 -0.20 -0.09 -0.00 -0.04 1.64 1.31 2wqoA1 LEU 206 HG -0.14 0.16 0.01 -0.04 1.64 1.63 2wqoA1 LEU 206 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.65 2wqoA1 LEU 206 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.58 2wqoA1 TYR 207 H -0.16 0.58 -0.34 -0.55 8.29 7.82 2wqoA1 TYR 207 HA -0.29 -0.05 0.40 -0.75 4.56 3.87 2wqoA1 TYR 207 HB2 -0.45 0.13 0.09 -0.04 3.06 2.78 2wqoA1 TYR 207 HB3 -0.40 0.11 0.17 -0.04 2.98 2.82 2wqoA1 TYR 207 HD2 -0.35 0.07 -0.23 -0.04 7.15 6.60 2wqoA1 TYR 207 HE2 -0.14 0.12 -0.20 -0.04 6.85 6.58 2wqoA1 GLU 208 H -0.05 0.54 -0.18 -0.55 8.60 8.36 2wqoA1 GLU 208 HA 0.02 0.25 0.28 -0.75 4.29 4.09 2wqoA1 GLU 208 HB2 0.04 0.04 -0.09 -0.04 2.09 2.05 2wqoA1 GLU 208 HB3 0.05 0.03 0.00 -0.04 1.99 2.03 2wqoA1 GLU 208 HG2 0.01 -0.03 -0.28 -0.04 2.34 2.00 2wqoA1 GLU 208 HG3 0.01 -0.16 -0.54 -0.04 2.34 1.61 2wqoA1 LEU 209 H -0.08 0.53 -0.25 -0.55 8.37 8.02 2wqoA1 LEU 209 HA 0.01 -0.01 0.49 -0.75 4.35 4.08 2wqoA1 LEU 209 HB2 -0.11 0.13 0.13 -0.04 1.64 1.75 2wqoA1 LEU 209 HB3 -0.04 -0.07 -0.10 -0.04 1.64 1.39 2wqoA1 LEU 209 HG -0.02 0.04 -0.05 -0.04 1.64 1.58 2wqoA1 LEU 209 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 2wqoA1 LEU 209 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.96 2wqoA1 CYS 210 H -0.29 0.45 -0.29 -0.55 8.50 7.83 2wqoA1 CYS 210 HA -0.35 0.02 0.62 -0.75 4.58 4.11 2wqoA1 CYS 210 HB2 -0.63 0.15 0.22 -0.04 2.97 2.67 2wqoA1 CYS 210 HB3 -0.89 -0.10 0.02 -0.04 2.97 1.96 2wqoA1 ALA 211 H -0.37 0.76 0.17 -0.55 8.40 8.42 2wqoA1 ALA 211 HA -0.13 0.05 0.52 -0.75 4.34 4.01 2wqoA1 ALA 211 HB3 -0.28 0.03 0.05 -0.04 1.41 1.17 2wqoA1 LEU 212 H -0.02 0.37 -0.34 -0.55 8.37 7.84 2wqoA1 LEU 212 HA 0.03 0.08 0.29 -0.75 4.35 4.00 2wqoA1 LEU 212 HB2 0.10 0.17 0.05 -0.04 1.64 1.92 2wqoA1 LEU 212 HB3 0.03 -0.09 0.18 -0.04 1.64 1.72 2wqoA1 LEU 212 HG 0.30 0.05 -0.38 -0.04 1.64 1.56 2wqoA1 LEU 212 HD13 -0.04 -0.01 -0.31 -0.04 0.93 0.52 2wqoA1 LEU 212 HD23 0.07 0.03 0.05 -0.04 0.89 1.01 2wqoA1 MET 213 H 0.02 0.22 -0.33 -0.55 8.47 7.83 2wqoA1 MET 213 HA -0.03 0.04 0.36 -0.75 4.52 4.14 2wqoA1 MET 213 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 2wqoA1 MET 213 HB3 0.00 0.09 -0.06 -0.04 2.03 2.02 2wqoA1 MET 213 HG2 0.05 0.06 -0.28 -0.04 2.63 2.42 2wqoA1 MET 213 HG3 0.08 0.10 -0.32 -0.04 2.56 2.38 2wqoA1 MET 213 HE3 0.04 0.02 -0.07 -0.04 2.10 2.05 2wqoA1 PRO 214 HA -0.03 0.13 0.43 -0.51 4.44 4.45 2wqoA1 PRO 214 HB2 -0.05 0.12 -0.16 -0.04 2.28 2.16 2wqoA1 PRO 214 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2wqoA1 PRO 214 HG2 -0.82 0.02 0.03 -0.04 2.03 1.22 2wqoA1 PRO 214 HG3 -0.34 -0.00 0.03 -0.04 2.03 1.68 2wqoA1 PRO 214 HD2 -0.15 0.10 0.09 -0.04 3.68 3.68 2wqoA1 PRO 214 HD3 -0.15 0.13 0.14 -0.04 3.65 3.73 2wqoA1 PRO 215 HA -1.03 0.07 0.29 -0.51 4.44 3.26 2wqoA1 PRO 215 HB2 -1.82 0.08 -0.10 -0.04 2.28 0.40 2wqoA1 PRO 215 HB3 -2.25 0.02 0.02 -0.04 2.02 -0.23 2wqoA1 PRO 215 HG2 -0.44 0.06 0.08 -0.04 2.03 1.68 2wqoA1 PRO 215 HG3 -0.83 0.05 0.03 -0.04 2.03 1.24 2wqoA1 PRO 215 HD2 -0.24 0.07 0.21 -0.04 3.68 3.69 2wqoA1 PRO 215 HD3 -0.44 0.14 0.17 -0.04 3.65 3.48 2wqoA1 PHE 216 H -0.06 0.18 -0.16 -0.55 8.34 7.74 2wqoA1 PHE 216 HA 0.02 0.17 0.88 -0.75 4.62 4.94 2wqoA1 PHE 216 HB2 0.12 0.03 0.05 -0.04 3.15 3.31 2wqoA1 PHE 216 HB3 0.09 -0.04 -0.06 -0.04 3.06 3.00 2wqoA1 PHE 216 HD2 0.08 0.02 -0.10 -0.04 7.28 7.23 2wqoA1 PHE 216 HE2 -0.02 -0.03 -0.13 -0.04 7.38 7.15 2wqoA1 PHE 216 HZ 0.29 0.10 -0.12 -0.04 7.32 7.54 2wqoA1 THR 217 H 0.12 0.23 0.09 -0.55 8.28 8.17 2wqoA1 THR 217 HA 0.33 0.19 0.89 -0.75 4.39 5.05 2wqoA1 THR 217 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 2wqoA1 THR 217 HG23 -0.02 0.03 -0.27 -0.04 1.22 0.92 2wqoA1 ALA 218 H 0.07 0.36 0.16 -0.55 8.40 8.44 2wqoA1 ALA 218 HA -0.14 0.10 0.49 -0.75 4.34 4.04 2wqoA1 ALA 218 HB3 0.01 0.02 -0.16 -0.04 1.41 1.24 2wqoA1 PHE 219 H 0.03 0.11 0.16 -0.55 8.34 8.09 2wqoA1 PHE 219 HA 0.05 0.22 0.77 -0.75 4.62 4.90 2wqoA1 PHE 219 HB2 0.03 -0.04 0.12 -0.04 3.15 3.22 2wqoA1 PHE 219 HB3 0.03 0.02 0.09 -0.04 3.06 3.16 2wqoA1 PHE 219 HD2 0.04 0.01 0.04 -0.04 7.28 7.32 2wqoA1 PHE 219 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 2wqoA1 PHE 219 HZ 0.04 0.03 -0.03 -0.04 7.32 7.31 2wqoA1 SER 220 H 0.09 0.04 0.05 -0.55 8.46 8.10 2wqoA1 SER 220 HA 0.05 0.34 0.88 -0.75 4.49 5.01 2wqoA1 SER 220 HB2 0.04 0.11 0.13 -0.04 3.95 4.19 2wqoA1 SER 220 HB3 0.08 0.05 -0.04 -0.04 3.93 3.98 2wqoA1 GLN 221 H -0.00 0.26 0.13 -0.55 8.47 8.30 2wqoA1 GLN 221 HA -0.05 0.14 0.38 -0.75 4.36 4.07 2wqoA1 GLN 221 HB2 -0.04 0.10 0.10 -0.04 2.15 2.26 2wqoA1 GLN 221 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 2wqoA1 GLN 221 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.33 2wqoA1 GLN 221 HG3 -0.04 -0.04 -0.26 -0.04 2.39 2.01 2wqoA1 GLN 221 HE21 -0.05 0.06 0.05 -0.04 6.97 6.99 2wqoA1 GLN 221 HE22 -0.04 -0.00 0.01 -0.04 7.69 7.62 2wqoA1 LYS 222 H -0.00 0.06 -0.17 -0.55 8.42 7.75 2wqoA1 LYS 222 HA -0.02 0.18 0.39 -0.75 4.32 4.12 2wqoA1 LYS 222 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 2wqoA1 LYS 222 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 2wqoA1 LYS 222 HG2 0.00 0.01 -0.18 -0.04 1.46 1.25 2wqoA1 LYS 222 HG3 -0.01 0.05 0.03 -0.04 1.46 1.50 2wqoA1 LYS 222 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2wqoA1 LYS 222 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 2wqoA1 LYS 222 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2wqoA1 LYS 222 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2wqoA1 GLU 223 H 0.02 -0.01 -0.25 -0.55 8.60 7.81 2wqoA1 GLU 223 HA 0.02 0.10 0.48 -0.75 4.29 4.14 2wqoA1 GLU 223 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 2wqoA1 GLU 223 HB3 0.04 -0.01 0.14 -0.04 1.99 2.11 2wqoA1 GLU 223 HG2 0.04 0.10 -0.08 -0.04 2.34 2.36 2wqoA1 GLU 223 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 2wqoA1 LEU 224 H -0.00 0.46 -0.20 -0.55 8.37 8.07 2wqoA1 LEU 224 HA 0.03 0.05 0.20 -0.75 4.35 3.88 2wqoA1 LEU 224 HB2 -0.04 -0.04 -0.06 -0.04 1.64 1.45 2wqoA1 LEU 224 HB3 -0.05 0.14 0.12 -0.04 1.64 1.81 2wqoA1 LEU 224 HG -0.02 0.06 -0.34 -0.04 1.64 1.30 2wqoA1 LEU 224 HD13 0.13 -0.00 -0.21 -0.04 0.93 0.81 2wqoA1 LEU 224 HD23 -0.15 0.01 -0.26 -0.04 0.89 0.44 2wqoA1 ALA 225 H -0.03 0.57 -0.11 -0.55 8.40 8.28 2wqoA1 ALA 225 HA -0.08 0.06 0.30 -0.75 4.34 3.87 2wqoA1 ALA 225 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 2wqoA1 GLY 226 H -0.02 0.40 -0.32 -0.55 8.43 7.95 2wqoA1 GLY 226 HA2 -0.02 -0.01 0.44 -0.51 4.01 3.91 2wqoA1 GLY 226 HA3 -0.00 0.01 0.32 -0.51 4.01 3.82 2wqoA1 LYS 227 H 0.01 0.55 -0.07 -0.55 8.42 8.36 2wqoA1 LYS 227 HA 0.08 -0.04 0.44 -0.75 4.32 4.04 2wqoA1 LYS 227 HB2 0.11 0.11 0.14 -0.04 1.87 2.18 2wqoA1 LYS 227 HB3 0.30 0.01 0.04 -0.04 1.79 2.09 2wqoA1 LYS 227 HG2 0.09 -0.07 0.05 -0.04 1.46 1.49 2wqoA1 LYS 227 HG3 0.07 0.07 0.04 -0.04 1.46 1.59 2wqoA1 LYS 227 HD2 0.11 0.17 0.04 -0.04 1.69 1.97 2wqoA1 LYS 227 HD3 0.15 -0.00 0.08 -0.04 1.68 1.86 2wqoA1 LYS 227 HE2 0.06 -0.06 0.03 -0.04 2.99 2.98 2wqoA1 LYS 227 HE3 0.05 -0.12 0.04 -0.04 2.99 2.92 2wqoA1 ILE 228 H -0.16 0.59 -0.09 -0.55 8.25 8.05 2wqoA1 ILE 228 HA -1.25 0.04 0.38 -0.75 4.18 2.59 2wqoA1 ILE 228 HB -0.22 0.03 0.07 -0.04 1.89 1.72 2wqoA1 ILE 228 HG12 -0.42 0.02 -0.02 -0.04 1.49 1.04 2wqoA1 ILE 228 HG13 -0.25 -0.04 -0.03 -0.04 1.21 0.84 2wqoA1 ILE 228 HG23 -0.34 0.01 -0.17 -0.04 0.93 0.38 2wqoA1 ILE 228 HD13 -0.02 0.03 -0.15 -0.04 0.88 0.70 2wqoA1 ARG 229 H -0.12 0.46 -0.28 -0.55 8.46 7.97 2wqoA1 ARG 229 HA -0.12 0.02 0.43 -0.75 4.34 3.92 2wqoA1 ARG 229 HB2 -0.06 0.13 0.19 -0.04 1.90 2.12 2wqoA1 ARG 229 HB3 -0.05 -0.09 0.00 -0.04 1.80 1.62 2wqoA1 ARG 229 HG2 -0.11 -0.06 0.02 -0.04 1.67 1.48 2wqoA1 ARG 229 HG3 -0.11 0.14 0.04 -0.04 1.67 1.69 2wqoA1 ARG 229 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.05 2wqoA1 ARG 229 HD3 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2wqoA1 GLU 230 H -0.00 0.39 -0.05 -0.55 8.60 8.39 2wqoA1 GLU 230 HA 0.03 0.02 0.61 -0.75 4.29 4.19 2wqoA1 GLU 230 HB2 0.06 0.11 0.15 -0.04 2.09 2.37 2wqoA1 GLU 230 HB3 0.06 -0.07 0.01 -0.04 1.99 1.95 2wqoA1 GLU 230 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 2wqoA1 GLU 230 HG3 0.02 -0.00 0.02 -0.04 2.34 2.33 2wqoA1 GLY 231 H 0.11 0.40 -0.22 -0.55 8.43 8.18 2wqoA1 GLY 231 HA2 0.49 0.11 0.26 -0.51 4.01 4.36 2wqoA1 GLY 231 HA3 0.26 -0.02 0.16 -0.51 4.01 3.90 2wqoA1 LYS 232 H 0.30 0.11 -0.13 -0.55 8.42 8.14 2wqoA1 LYS 232 HA -0.24 0.16 0.84 -0.75 4.32 4.33 2wqoA1 LYS 232 HB2 0.07 -0.05 -0.00 -0.04 1.87 1.84 2wqoA1 LYS 232 HB3 -0.04 -0.03 -0.07 -0.04 1.79 1.60 2wqoA1 LYS 232 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.31 2wqoA1 LYS 232 HG3 0.01 0.19 -0.22 -0.04 1.46 1.40 2wqoA1 LYS 232 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 2wqoA1 LYS 232 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 2wqoA1 LYS 232 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2wqoA1 LYS 232 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2wqoA1 PHE 233 H -0.59 0.30 0.19 -0.55 8.34 7.69 2wqoA1 PHE 233 HA -0.16 0.11 0.64 -0.75 4.62 4.45 2wqoA1 PHE 233 HB2 -0.51 0.02 0.06 -0.04 3.15 2.68 2wqoA1 PHE 233 HB3 -0.79 0.16 -0.15 -0.04 3.06 2.23 2wqoA1 PHE 233 HD2 -0.18 0.14 -0.48 -0.04 7.28 6.72 2wqoA1 PHE 233 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 2wqoA1 PHE 233 HZ -0.09 0.02 -0.05 -0.04 7.32 7.16 2wqoA1 ARG 234 H 0.10 0.18 0.12 -0.55 8.46 8.31 2wqoA1 ARG 234 HA 0.02 0.02 0.58 -0.75 4.34 4.21 2wqoA1 ARG 234 HB2 0.12 0.05 0.02 -0.04 1.90 2.05 2wqoA1 ARG 234 HB3 0.03 0.06 0.05 -0.04 1.80 1.90 2wqoA1 ARG 234 HG2 0.03 -0.04 -0.00 -0.04 1.67 1.62 2wqoA1 ARG 234 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2wqoA1 ARG 234 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2wqoA1 ARG 234 HD3 0.04 0.05 -0.02 -0.04 3.22 3.26 2wqoA1 ARG 235 H -0.01 0.03 0.13 -0.55 8.46 8.05 2wqoA1 ARG 235 HA 0.05 0.04 0.50 -0.75 4.34 4.18 2wqoA1 ARG 235 HB2 -0.05 -0.06 0.13 -0.04 1.90 1.88 2wqoA1 ARG 235 HB3 -0.26 -0.00 0.03 -0.04 1.80 1.52 2wqoA1 ARG 235 HG2 -0.12 0.06 0.05 -0.04 1.67 1.61 2wqoA1 ARG 235 HG3 -0.03 -0.06 0.04 -0.04 1.67 1.57 2wqoA1 ARG 235 HD2 0.01 -0.09 -0.01 -0.04 3.22 3.09 2wqoA1 ARG 235 HD3 -0.54 0.09 -0.09 -0.04 3.22 2.64 2wqoA1 ILE 236 H -0.13 0.03 0.11 -0.55 8.25 7.71 2wqoA1 ILE 236 HA -0.43 0.13 0.49 -0.75 4.18 3.62 2wqoA1 ILE 236 HB -0.46 0.02 0.05 -0.04 1.89 1.45 2wqoA1 ILE 236 HG12 -0.16 -0.09 0.02 -0.04 1.49 1.22 2wqoA1 ILE 236 HG13 -0.11 0.17 -0.27 -0.04 1.21 0.96 2wqoA1 ILE 236 HG23 -0.65 0.01 0.05 -0.04 0.93 0.31 2wqoA1 ILE 236 HD13 -0.29 -0.02 -0.13 -0.04 0.88 0.40 2wqoA1 PRO 237 HA -0.31 0.08 0.35 -0.51 4.44 4.05 2wqoA1 PRO 237 HB2 -0.44 -0.10 -0.02 -0.04 2.28 1.68 2wqoA1 PRO 237 HB3 -0.34 0.00 0.09 -0.04 2.02 1.73 2wqoA1 PRO 237 HG2 -1.02 0.22 0.03 -0.04 2.03 1.23 2wqoA1 PRO 237 HG3 -0.34 0.08 0.06 -0.04 2.03 1.80 2wqoA1 PRO 237 HD2 -0.25 0.05 -0.05 -0.04 3.68 3.39 2wqoA1 PRO 237 HD3 -0.32 0.17 0.08 -0.04 3.65 3.53 2wqoA1 TYR 238 H -0.12 0.13 0.15 -0.55 8.29 7.90 2wqoA1 TYR 238 HA -0.03 0.20 0.27 -0.75 4.56 4.24 2wqoA1 TYR 238 HB2 -0.03 -0.03 0.07 -0.04 3.06 3.03 2wqoA1 TYR 238 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.97 2wqoA1 TYR 238 HD2 -0.01 -0.00 0.03 -0.04 7.15 7.13 2wqoA1 TYR 238 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 2wqoA1 ARG 239 H -0.14 0.04 -0.34 -0.55 8.46 7.47 2wqoA1 ARG 239 HA -0.10 0.07 0.55 -0.75 4.34 4.10 2wqoA1 ARG 239 HB2 -0.23 -0.02 0.07 -0.04 1.90 1.68 2wqoA1 ARG 239 HB3 -0.16 -0.02 0.05 -0.04 1.80 1.63 2wqoA1 ARG 239 HG2 -0.89 -0.00 -0.15 -0.04 1.67 0.59 2wqoA1 ARG 239 HG3 -1.15 -0.03 -0.30 -0.04 1.67 0.15 2wqoA1 ARG 239 HD2 -0.21 0.00 -0.02 -0.04 3.22 2.95 2wqoA1 ARG 239 HD3 -0.47 0.08 -0.07 -0.04 3.22 2.73 2wqoA1 TYR 240 H -0.16 0.51 -0.31 -0.55 8.29 7.78 2wqoA1 TYR 240 HA -0.06 0.01 0.80 -0.75 4.56 4.56 2wqoA1 TYR 240 HB2 -0.16 0.19 -0.02 -0.04 3.06 3.03 2wqoA1 TYR 240 HB3 -0.11 -0.11 -0.00 -0.04 2.98 2.72 2wqoA1 TYR 240 HD2 -0.19 0.02 -0.02 -0.04 7.15 6.91 2wqoA1 TYR 240 HE2 -0.29 0.08 -0.09 -0.04 6.85 6.51 2wqoA1 SER 241 H 0.09 0.05 0.15 -0.55 8.46 8.19 2wqoA1 SER 241 HA 0.04 0.15 0.33 -0.75 4.49 4.26 2wqoA1 SER 241 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2wqoA1 SER 241 HB3 0.04 0.12 0.15 -0.04 3.93 4.19 2wqoA1 ASP 242 H 0.03 0.19 0.18 -0.55 8.40 8.25 2wqoA1 ASP 242 HA 0.02 0.15 0.49 -0.75 4.63 4.54 2wqoA1 ASP 242 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 2wqoA1 ASP 242 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 2wqoA1 GLU 243 H 0.01 0.06 -0.19 -0.55 8.60 7.94 2wqoA1 GLU 243 HA 0.00 0.12 0.38 -0.75 4.29 4.03 2wqoA1 GLU 243 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 2wqoA1 GLU 243 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.98 2wqoA1 GLU 243 HG2 0.01 0.05 0.00 -0.04 2.34 2.37 2wqoA1 GLU 243 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2wqoA1 LEU 244 H -0.00 0.06 -0.26 -0.55 8.37 7.62 2wqoA1 LEU 244 HA -0.06 0.07 0.40 -0.75 4.35 4.01 2wqoA1 LEU 244 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.58 2wqoA1 LEU 244 HB3 -0.01 0.08 0.06 -0.04 1.64 1.73 2wqoA1 LEU 244 HG -0.18 0.07 -0.29 -0.04 1.64 1.20 2wqoA1 LEU 244 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 2wqoA1 LEU 244 HD23 -0.16 0.00 -0.03 -0.04 0.89 0.66 2wqoA1 ASN 245 H -0.02 0.53 -0.15 -0.55 8.53 8.34 2wqoA1 ASN 245 HA -0.08 0.02 0.39 -0.75 4.76 4.34 2wqoA1 ASN 245 HB2 -0.03 0.08 0.02 -0.04 2.88 2.91 2wqoA1 ASN 245 HB3 -0.00 0.05 0.13 -0.04 2.79 2.92 2wqoA1 ASN 245 HD21 0.02 0.00 -0.07 -0.04 7.03 6.95 2wqoA1 ASN 245 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 2wqoA1 GLU 246 H -0.01 0.53 -0.32 -0.55 8.60 8.26 2wqoA1 GLU 246 HA 0.01 0.02 0.30 -0.75 4.29 3.86 2wqoA1 GLU 246 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 2wqoA1 GLU 246 HB3 -0.01 0.09 0.12 -0.04 1.99 2.15 2wqoA1 GLU 246 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 2wqoA1 GLU 246 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18 2wqoA1 ILE 247 H -0.04 0.38 -0.16 -0.55 8.25 7.88 2wqoA1 ILE 247 HA -0.02 0.08 0.55 -0.75 4.18 4.03 2wqoA1 ILE 247 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 2wqoA1 ILE 247 HG12 -0.05 0.01 -0.07 -0.04 1.49 1.34 2wqoA1 ILE 247 HG13 -0.02 -0.01 0.05 -0.04 1.21 1.18 2wqoA1 ILE 247 HG23 -0.08 0.04 0.04 -0.04 0.93 0.90 2wqoA1 ILE 247 HD13 -0.04 -0.02 0.00 -0.04 0.88 0.78 2wqoA1 ILE 248 H -0.08 0.46 -0.05 -0.55 8.25 8.03 2wqoA1 ILE 248 HA -0.13 0.03 0.46 -0.75 4.18 3.79 2wqoA1 ILE 248 HB -0.11 0.06 0.10 -0.04 1.89 1.90 2wqoA1 ILE 248 HG12 -0.16 -0.02 -0.02 -0.04 1.49 1.24 2wqoA1 ILE 248 HG13 -0.14 0.03 0.04 -0.04 1.21 1.10 2wqoA1 ILE 248 HG23 -0.16 0.02 -0.08 -0.04 0.93 0.66 2wqoA1 ILE 248 HD13 -0.25 -0.02 -0.18 -0.04 0.88 0.39 2wqoA1 THR 249 H -0.01 0.53 -0.23 -0.55 8.28 8.02 2wqoA1 THR 249 HA 0.10 0.06 0.30 -0.75 4.39 4.10 2wqoA1 THR 249 HB 0.05 0.04 0.11 -0.04 4.32 4.48 2wqoA1 THR 249 HG23 0.13 -0.02 -0.12 -0.04 1.22 1.18 2wqoA1 ARG 250 H 0.01 0.54 -0.10 -0.55 8.46 8.35 2wqoA1 ARG 250 HA 0.04 -0.01 0.45 -0.75 4.34 4.07 2wqoA1 ARG 250 HB2 0.00 0.08 0.22 -0.04 1.90 2.16 2wqoA1 ARG 250 HB3 0.02 -0.01 0.03 -0.04 1.80 1.81 2wqoA1 ARG 250 HG2 0.01 -0.04 0.07 -0.04 1.67 1.67 2wqoA1 ARG 250 HG3 0.01 0.11 0.09 -0.04 1.67 1.84 2wqoA1 ARG 250 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 2wqoA1 ARG 250 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2wqoA1 MET 251 H -0.05 0.50 -0.23 -0.55 8.47 8.15 2wqoA1 MET 251 HA 0.01 -0.02 0.42 -0.75 4.52 4.17 2wqoA1 MET 251 HB2 -0.15 0.13 0.14 -0.04 2.15 2.23 2wqoA1 MET 251 HB3 -0.10 0.07 0.05 -0.04 2.03 2.00 2wqoA1 MET 251 HG2 -0.03 -0.06 0.02 -0.04 2.63 2.51 2wqoA1 MET 251 HG3 -0.06 0.23 0.06 -0.04 2.56 2.76 2wqoA1 MET 251 HE3 -0.07 -0.04 -0.13 -0.04 2.10 1.82 2wqoA1 LEU 252 H -0.09 0.32 -0.60 -0.55 8.37 7.46 2wqoA1 LEU 252 HA -0.62 0.10 0.61 -0.75 4.35 3.68 2wqoA1 LEU 252 HB2 -0.25 0.09 0.07 -0.04 1.64 1.50 2wqoA1 LEU 252 HB3 -0.55 -0.05 0.08 -0.04 1.64 1.08 2wqoA1 LEU 252 HG -0.53 0.09 -0.11 -0.04 1.64 1.05 2wqoA1 LEU 252 HD13 -1.13 -0.03 -0.16 -0.04 0.93 -0.43 2wqoA1 LEU 252 HD23 -1.29 -0.01 -0.14 -0.04 0.89 -0.60 2wqoA1 ASN 253 H 0.13 0.36 -0.46 -0.55 8.53 8.02 2wqoA1 ASN 253 HA 0.21 0.01 0.51 -0.75 4.76 4.73 2wqoA1 ASN 253 HB2 0.12 0.21 0.09 -0.04 2.88 3.25 2wqoA1 ASN 253 HB3 0.13 0.03 -0.10 -0.04 2.79 2.81 2wqoA1 ASN 253 HD21 0.05 -0.08 0.03 -0.04 7.03 6.99 2wqoA1 ASN 253 HD22 0.07 0.08 0.02 -0.04 7.74 7.86 2wqoA1 LEU 254 H 0.18 0.11 0.17 -0.55 8.37 8.29 2wqoA1 LEU 254 HA 0.11 0.16 0.45 -0.75 4.35 4.32 2wqoA1 LEU 254 HB2 0.05 -0.11 0.12 -0.04 1.64 1.66 2wqoA1 LEU 254 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 2wqoA1 LEU 254 HG 0.22 0.05 0.10 -0.04 1.64 1.96 2wqoA1 LEU 254 HD13 0.06 0.02 -0.07 -0.04 0.93 0.90 2wqoA1 LEU 254 HD23 0.06 -0.00 0.01 -0.04 0.89 0.92 2wqoA1 LYS 255 H -0.02 0.08 -0.17 -0.55 8.42 7.75 2wqoA1 LYS 255 HA -0.28 0.11 0.73 -0.75 4.32 4.13 2wqoA1 LYS 255 HB2 -0.57 0.01 0.09 -0.04 1.87 1.36 2wqoA1 LYS 255 HB3 -1.60 -0.08 0.01 -0.04 1.79 0.08 2wqoA1 LYS 255 HG2 -0.06 0.02 -0.00 -0.04 1.46 1.37 2wqoA1 LYS 255 HG3 -0.19 0.01 -0.00 -0.04 1.46 1.24 2wqoA1 LYS 255 HD2 -0.13 -0.04 -0.01 -0.04 1.69 1.48 2wqoA1 LYS 255 HD3 -0.13 0.09 -0.31 -0.04 1.68 1.28 2wqoA1 LYS 255 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2wqoA1 LYS 255 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 2wqoA1 ASP 256 H -0.21 0.16 0.16 -0.55 8.40 7.96 2wqoA1 ASP 256 HA -0.02 0.25 0.27 -0.75 4.63 4.37 2wqoA1 ASP 256 HB2 -0.01 -0.06 0.02 -0.04 2.71 2.62 2wqoA1 ASP 256 HB3 -0.06 0.06 0.06 -0.04 2.70 2.72 2wqoA1 TYR 257 H -0.39 0.02 -0.21 -0.55 8.29 7.16 2wqoA1 TYR 257 HA -0.02 0.10 0.36 -0.75 4.56 4.26 2wqoA1 TYR 257 HB2 -0.06 0.04 0.07 -0.04 3.06 3.07 2wqoA1 TYR 257 HB3 -0.06 -0.03 0.07 -0.04 2.98 2.91 2wqoA1 TYR 257 HD2 -0.27 0.02 -0.13 -0.04 7.15 6.74 2wqoA1 TYR 257 HE2 -0.33 0.02 -0.03 -0.04 6.85 6.47 2wqoA1 HIS 258 H -0.33 0.32 -0.48 -0.55 8.41 7.38 2wqoA1 HIS 258 HA 0.06 0.11 0.80 -0.75 4.63 4.85 2wqoA1 HIS 258 HB2 -0.10 0.09 0.05 -0.04 3.26 3.27 2wqoA1 HIS 258 HB3 0.00 0.00 0.08 -0.04 3.20 3.24 2wqoA1 HIS 258 HD2 -0.05 -0.03 0.01 -0.04 6.97 6.86 2wqoA1 HIS 258 HE1 0.22 -0.02 -0.05 -0.04 7.75 7.86 2wqoA1 ARG 259 H 0.05 0.25 -0.19 -0.55 8.46 8.01 2wqoA1 ARG 259 HA 0.08 0.25 0.55 -0.75 4.34 4.47 2wqoA1 ARG 259 HB2 0.07 -0.02 0.15 -0.04 1.90 2.05 2wqoA1 ARG 259 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 2wqoA1 ARG 259 HG2 0.14 0.12 -0.00 -0.04 1.67 1.89 2wqoA1 ARG 259 HG3 0.09 -0.04 -0.01 -0.04 1.67 1.67 2wqoA1 ARG 259 HD2 0.13 -0.11 0.10 -0.04 3.22 3.31 2wqoA1 ARG 259 HD3 0.24 0.20 0.08 -0.04 3.22 3.70 2wqoA1 PRO 260 HA 0.05 0.00 0.40 -0.51 4.44 4.38 2wqoA1 PRO 260 HB2 0.02 0.01 -0.10 -0.04 2.28 2.17 2wqoA1 PRO 260 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 2wqoA1 PRO 260 HG2 0.01 -0.00 -0.02 -0.04 2.03 1.97 2wqoA1 PRO 260 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 2wqoA1 PRO 260 HD2 0.03 0.10 -0.00 -0.04 3.68 3.77 2wqoA1 PRO 260 HD3 0.03 0.15 -0.05 -0.04 3.65 3.74 2wqoA1 SER 261 H 0.04 0.05 0.16 -0.55 8.46 8.16 2wqoA1 SER 261 HA 0.05 0.23 0.66 -0.75 4.49 4.67 2wqoA1 SER 261 HB2 0.04 -0.03 0.15 -0.04 3.95 4.08 2wqoA1 SER 261 HB3 0.04 0.15 0.12 -0.04 3.93 4.20 2wqoA1 VAL 262 H 0.07 0.20 0.12 -0.55 8.24 8.09 2wqoA1 VAL 262 HA 0.03 0.14 0.44 -0.75 4.13 3.98 2wqoA1 VAL 262 HB 0.09 -0.04 0.14 -0.04 2.12 2.26 2wqoA1 VAL 262 HG13 0.03 0.01 -0.17 -0.04 0.97 0.79 2wqoA1 VAL 262 HG23 0.04 0.03 0.04 -0.04 0.95 1.01 2wqoA1 GLU 263 H 0.04 0.07 -0.18 -0.55 8.60 7.98 2wqoA1 GLU 263 HA 0.03 0.13 0.36 -0.75 4.29 4.05 2wqoA1 GLU 263 HB2 0.03 -0.05 0.04 -0.04 2.09 2.08 2wqoA1 GLU 263 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 2wqoA1 GLU 263 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 2wqoA1 GLU 263 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 2wqoA1 GLU 264 H 0.03 -0.01 -0.27 -0.55 8.60 7.81 2wqoA1 GLU 264 HA 0.02 0.07 0.44 -0.75 4.29 4.07 2wqoA1 GLU 264 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 2wqoA1 GLU 264 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 2wqoA1 GLU 264 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 2wqoA1 GLU 264 HG3 0.03 -0.09 0.01 -0.04 2.34 2.26 2wqoA1 ILE 265 H 0.02 0.52 -0.31 -0.55 8.25 7.92 2wqoA1 ILE 265 HA -0.01 0.01 0.34 -0.75 4.18 3.77 2wqoA1 ILE 265 HB -0.00 0.11 0.13 -0.04 1.89 2.09 2wqoA1 ILE 265 HG12 -0.02 -0.03 -0.06 -0.04 1.49 1.34 2wqoA1 ILE 265 HG13 0.01 0.07 -0.16 -0.04 1.21 1.08 2wqoA1 ILE 265 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.66 2wqoA1 ILE 265 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 2wqoA1 LEU 266 H 0.01 0.40 -0.14 -0.55 8.37 8.09 2wqoA1 LEU 266 HA 0.01 0.05 0.30 -0.75 4.35 3.96 2wqoA1 LEU 266 HB2 0.04 0.03 0.07 -0.04 1.64 1.73 2wqoA1 LEU 266 HB3 0.07 -0.03 0.05 -0.04 1.64 1.69 2wqoA1 LEU 266 HG 0.01 0.11 0.06 -0.04 1.64 1.77 2wqoA1 LEU 266 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.79 2wqoA1 LEU 266 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 2wqoA1 GLU 267 H 0.02 0.26 -0.47 -0.55 8.60 7.87 2wqoA1 GLU 267 HA 0.03 0.04 0.45 -0.75 4.29 4.05 2wqoA1 GLU 267 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 2wqoA1 GLU 267 HB3 0.02 0.13 0.10 -0.04 1.99 2.20 2wqoA1 GLU 267 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.27 2wqoA1 GLU 267 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 2wqoA1 ASN 268 H 0.01 0.38 -0.47 -0.55 8.53 7.90 2wqoA1 ASN 268 HA 0.01 0.04 0.43 -0.75 4.76 4.49 2wqoA1 ASN 268 HB2 -0.01 0.13 0.16 -0.04 2.88 3.12 2wqoA1 ASN 268 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 2wqoA1 ASN 268 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.94 2wqoA1 ASN 268 HD22 -0.01 0.07 0.02 -0.04 7.74 7.79 2wqoA1 PRO 269 HA 0.04 0.16 0.33 -0.51 4.44 4.45 2wqoA1 PRO 269 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.18 2wqoA1 PRO 269 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 2wqoA1 PRO 269 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 2wqoA1 PRO 269 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 2wqoA1 PRO 269 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 2wqoA1 PRO 269 HD3 0.01 0.22 0.26 -0.04 3.65 4.10 2wqoA1 LEU 270 H 0.01 0.06 -0.32 -0.55 8.37 7.57 2wqoA1 LEU 270 HA 0.05 0.01 0.45 -0.75 4.35 4.10 2wqoA1 LEU 270 HB2 -0.04 0.06 -0.06 -0.04 1.64 1.56 2wqoA1 LEU 270 HB3 -0.07 -0.01 -0.10 -0.04 1.64 1.42 2wqoA1 LEU 270 HG -0.00 -0.02 -0.06 -0.04 1.64 1.52 2wqoA1 LEU 270 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.60 2wqoA1 LEU 270 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 2wqoA1 ILE 271 H 0.03 0.59 -0.37 -0.55 8.25 7.95 2wqoA1 ILE 271 HA 0.04 -0.03 0.39 -0.75 4.18 3.82 2wqoA1 ILE 271 HB 0.03 0.29 0.15 -0.04 1.89 2.32 2wqoA1 ILE 271 HG12 -0.15 -0.03 -0.09 -0.04 1.49 1.17 2wqoA1 ILE 271 HG13 -0.07 -0.12 -0.09 -0.04 1.21 0.89 2wqoA1 ILE 271 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 2wqoA1 ILE 271 HD13 -0.08 0.04 -0.12 -0.04 0.88 0.69 2wqoA1 LEU 272 H 0.71 0.09 0.19 -0.55 8.37 8.82 2wqoA1 LEU 272 HA 0.12 0.27 0.83 -0.75 4.35 4.82 2wqoA1 LEU 272 HB2 -0.14 -0.04 0.06 -0.04 1.64 1.47 2wqoA1 LEU 272 HB3 0.11 -0.14 0.14 -0.04 1.64 1.70 2wqoA1 LEU 272 HG 0.17 0.14 -0.48 -0.04 1.64 1.43 2wqoA1 LEU 272 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.04 2wqoA1 LEU 272 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 2wqoA1 GLU 273 H 0.07 0.16 0.14 -0.55 8.60 8.43 2wqoA1 GLU 273 HA -0.05 0.12 0.36 -0.75 4.29 3.97 2wqoA1 GLU 273 HB2 0.01 0.01 0.15 -0.04 2.09 2.23 2wqoA1 GLU 273 HB3 0.08 -0.02 0.07 -0.04 1.99 2.07 2wqoA1 GLU 273 HG2 -0.13 0.02 0.06 -0.04 2.34 2.25 2wqoA1 GLU 273 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.29 2wqoA1 HIS 274 H 0.17 0.03 -0.13 -0.55 8.41 7.94 2wqoA1 HIS 274 HA 0.20 0.16 0.36 -0.75 4.63 4.59 2wqoA1 HIS 274 HB2 -0.09 0.05 0.09 -0.04 3.26 3.27 2wqoA1 HIS 274 HB3 -0.07 -0.05 0.07 -0.04 3.20 3.11 2wqoA1 HIS 274 HD2 -0.09 0.03 -0.13 -0.04 6.97 6.73 2wqoA1 HIS 274 HE1 -0.22 0.03 -0.01 -0.04 7.75 7.51 2wqoA1 HIS 275 H -0.39 0.18 -0.48 -0.55 8.41 7.17 2wqoA1 HIS 275 HA -0.13 0.08 0.60 -0.75 4.63 4.43 2wqoA1 HIS 275 HB2 -0.18 0.13 -0.00 -0.04 3.26 3.17 2wqoA1 HIS 275 HB3 -0.19 0.01 -0.10 -0.04 3.20 2.89 2wqoA1 HIS 275 HD2 -0.16 0.09 -0.02 -0.04 6.97 6.83 2wqoA1 HIS 275 HE1 -0.02 0.25 0.14 -0.04 7.75 8.08 2wqoA1 HIS 276 H 0.25 0.35 -0.24 -0.55 8.41 8.23 2wqoA1 HIS 276 HA -0.01 0.02 0.53 -0.75 4.63 4.40 2wqoA1 HIS 276 HB2 -0.20 0.20 0.11 -0.04 3.26 3.33 2wqoA1 HIS 276 HB3 -0.14 -0.10 0.13 -0.04 3.20 3.04 2wqoA1 HIS 276 HD2 0.02 -0.04 -0.00 -0.04 6.97 6.90 2wqoA1 HIS 276 HE1 0.02 0.03 -0.26 -0.04 7.75 7.49 2wqoA1 HIS 277 H 0.13 0.02 0.12 -0.55 8.41 8.13 2wqoA1 HIS 277 HA -0.05 0.09 0.40 -0.75 4.63 4.31 2wqoA1 HIS 277 HB2 -0.14 0.02 0.01 -0.04 3.26 3.11 2wqoA1 HIS 277 HB3 -0.08 0.00 0.08 -0.04 3.20 3.16 2wqoA1 HIS 277 HD2 -0.07 0.00 0.04 -0.04 6.97 6.90 2wqoA1 HIS 277 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.58 2wqoA1 HIS 278 H 0.05 0.27 0.13 -0.55 8.41 8.32 2wqoA1 HIS 278 HA -0.27 0.10 0.54 -0.75 4.63 4.25 2wqoA1 HIS 278 HB2 -0.02 0.05 0.07 -0.04 3.26 3.33 2wqoA1 HIS 278 HB3 -0.03 -0.09 0.02 -0.04 3.20 3.06 2wqoA1 HIS 278 HD2 -0.06 -0.10 -0.01 -0.04 6.97 6.75 2wqoA1 HIS 278 HE1 0.02 0.08 -0.05 -0.04 7.75 7.76 2wqoA1 HIS 279 H 0.10 0.17 -0.02 -0.55 8.41 8.12 2wqoA1 HIS 279 HA 0.11 0.13 0.43 -0.75 4.63 4.55 2wqoA1 HIS 279 HB2 0.07 0.02 0.07 -0.04 3.26 3.38 2wqoA1 HIS 279 HB3 0.07 0.03 0.06 -0.04 3.20 3.32 2wqoA1 HIS 279 HD2 0.13 0.02 -0.00 -0.04 6.97 7.07 2wqoA1 HIS 279 HE1 0.01 0.02 -0.04 -0.04 7.75 7.71