============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 2 0.900 7.896 67.876 17.533 -99.200 -91.000 TYR 7 0.840 14.938 57.536 30.964 -99.200 -91.000 PHE 8 1.000 17.009 61.246 34.565 -99.200 -91.000 TYR 28 0.840 11.670 58.815 18.910 -99.200 -91.000 PHE 35 1.000 21.937 60.786 35.270 -99.200 -91.000 TRP 38 1.040 15.967 64.861 37.558 -99.200 -91.000 TRP6 38 1.020 13.974 65.113 36.284 -99.200 -91.000 HIS 59 0.900 -6.709 69.370 18.308 -99.200 -91.000 HIS 61 0.900 -0.632 74.151 19.944 -99.200 -91.000 TRP 64 1.040 3.038 67.842 29.766 -99.200 -91.000 TRP6 64 1.020 5.374 67.514 29.645 -99.200 -91.000 TYR 74 0.840 -2.556 55.991 23.434 -99.200 -91.000 HIS 79 0.900 1.528 53.389 15.500 -99.200 -91.000 HIS 80 0.900 -3.450 47.935 13.818 -99.200 -91.000 TYR 89 0.840 -3.887 42.187 26.181 -99.200 -91.000 TYR 90 0.840 -1.268 34.282 28.832 -99.200 -91.000 HIS 104 0.900 12.586 43.408 41.574 -99.200 -91.000 TYR 106 0.840 20.150 47.089 34.683 -99.200 -91.000 HIS 107 0.900 15.773 49.841 39.932 -99.200 -91.000 PHE 133 1.000 18.675 35.707 30.159 -99.200 -91.000 HIS 166 0.900 18.860 48.075 31.296 -99.200 -91.000 PHE 174 1.000 23.736 35.403 32.008 -99.200 -91.000 TYR 179 0.840 21.096 31.559 28.483 -99.200 -91.000 HIS 183 0.900 23.113 34.688 21.301 -99.200 -91.000 HIS 185 0.900 13.258 38.172 20.157 -99.200 -91.000 TYR 199 0.840 16.666 53.280 18.317 -99.200 -91.000 PHE 208 1.000 20.847 55.519 32.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u3iA1 GLU 4 HA 0.05 0.02 0.20 -0.75 4.29 3.81 1u3iA1 GLU 4 HB2 0.03 -0.02 -0.18 -0.04 2.09 1.88 1u3iA1 GLU 4 HB3 0.04 -0.05 -0.13 -0.04 1.99 1.81 1u3iA1 GLU 4 HG2 0.04 -0.05 -0.03 -0.04 2.34 2.26 1u3iA1 GLU 4 HG3 0.03 0.02 -0.02 -0.04 2.34 2.34 1u3iA1 HIS 5 H 0.12 0.90 0.37 -0.55 8.41 9.26 1u3iA1 HIS 5 HA 0.01 0.16 0.77 -0.75 4.63 4.81 1u3iA1 HIS 5 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 1u3iA1 HIS 5 HB3 -0.01 -0.07 0.21 -0.04 3.20 3.29 1u3iA1 HIS 5 HD2 -0.02 -0.05 -0.50 -0.04 6.97 6.36 1u3iA1 HIS 5 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 1u3iA1 ILE 6 H -0.22 0.26 0.07 -0.55 8.25 7.81 1u3iA1 ILE 6 HA 0.02 0.23 0.96 -0.75 4.18 4.63 1u3iA1 ILE 6 HB 0.02 0.09 0.14 -0.04 1.89 2.09 1u3iA1 ILE 6 HG12 0.01 -0.03 -0.20 -0.04 1.49 1.23 1u3iA1 ILE 6 HG13 -0.00 0.03 -0.33 -0.04 1.21 0.87 1u3iA1 ILE 6 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.63 1u3iA1 ILE 6 HD13 0.02 0.02 -0.10 -0.04 0.88 0.77 1u3iA1 LYS 7 H 0.01 0.66 0.34 -0.55 8.42 8.87 1u3iA1 LYS 7 HA 0.11 0.21 1.07 -0.75 4.32 4.96 1u3iA1 LYS 7 HB2 0.13 -0.00 -0.04 -0.04 1.87 1.92 1u3iA1 LYS 7 HB3 -0.02 0.00 0.21 -0.04 1.79 1.94 1u3iA1 LYS 7 HG2 0.06 -0.02 -0.33 -0.04 1.46 1.13 1u3iA1 LYS 7 HG3 0.08 0.01 -0.07 -0.04 1.46 1.45 1u3iA1 LYS 7 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1u3iA1 LYS 7 HD3 0.06 -0.02 -0.10 -0.04 1.68 1.58 1u3iA1 LYS 7 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.92 1u3iA1 LYS 7 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 1u3iA1 VAL 8 H 0.14 0.74 0.35 -0.55 8.24 8.92 1u3iA1 VAL 8 HA 0.03 0.12 0.95 -0.75 4.13 4.48 1u3iA1 VAL 8 HB 0.11 0.01 0.15 -0.04 2.12 2.35 1u3iA1 VAL 8 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1u3iA1 VAL 8 HG23 -0.17 -0.00 -0.16 -0.04 0.95 0.57 1u3iA1 ILE 9 H 0.09 0.67 0.40 -0.55 8.25 8.87 1u3iA1 ILE 9 HA 0.08 0.30 0.96 -0.75 4.18 4.76 1u3iA1 ILE 9 HB 0.18 -0.03 0.21 -0.04 1.89 2.21 1u3iA1 ILE 9 HG12 0.11 0.01 -0.17 -0.04 1.49 1.40 1u3iA1 ILE 9 HG13 0.10 -0.02 -0.32 -0.04 1.21 0.93 1u3iA1 ILE 9 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.84 1u3iA1 ILE 9 HD13 0.29 -0.01 -0.10 -0.04 0.88 1.03 1u3iA1 TYR 10 H 0.04 0.75 0.42 -0.55 8.29 8.95 1u3iA1 TYR 10 HA -0.33 -0.00 0.58 -0.75 4.56 4.06 1u3iA1 TYR 10 HB2 -0.04 -0.02 -0.21 -0.04 3.06 2.75 1u3iA1 TYR 10 HB3 -0.03 0.19 0.02 -0.04 2.98 3.12 1u3iA1 TYR 10 HD2 -0.04 0.19 0.02 -0.04 7.15 7.28 1u3iA1 TYR 10 HE2 0.21 0.08 -0.36 -0.04 6.85 6.73 1u3iA1 PHE 11 H -1.52 0.04 0.11 -0.55 8.34 6.42 1u3iA1 PHE 11 HA -0.41 0.30 0.74 -0.75 4.62 4.49 1u3iA1 PHE 11 HB2 -0.51 -0.05 -0.03 -0.04 3.15 2.51 1u3iA1 PHE 11 HB3 -0.60 -0.02 0.07 -0.04 3.06 2.46 1u3iA1 PHE 11 HD2 -0.75 0.06 -0.05 -0.04 7.28 6.50 1u3iA1 PHE 11 HE2 -0.65 0.02 -0.04 -0.04 7.38 6.67 1u3iA1 PHE 11 HZ -1.78 0.06 -0.04 -0.04 7.32 5.53 1u3iA1 ASP 12 H -0.14 0.19 0.04 -0.55 8.40 7.94 1u3iA1 ASP 12 HA -0.02 0.17 0.46 -0.75 4.63 4.49 1u3iA1 ASP 12 HB2 -0.04 -0.00 -0.05 -0.04 2.71 2.58 1u3iA1 ASP 12 HB3 -0.03 -0.06 0.20 -0.04 2.70 2.78 1u3iA1 GLY 13 H -0.00 0.71 0.00 -0.55 8.43 8.60 1u3iA1 GLY 13 HA2 -0.43 0.08 0.39 -0.51 4.01 3.54 1u3iA1 GLY 13 HA3 -1.37 -0.07 0.16 -0.51 4.01 2.21 1u3iA1 ARG 14 H -0.23 -0.05 0.06 -0.55 8.46 7.68 1u3iA1 ARG 14 HA 0.00 0.13 0.53 -0.75 4.34 4.24 1u3iA1 ARG 14 HB2 -0.02 0.09 0.18 -0.04 1.90 2.11 1u3iA1 ARG 14 HB3 -0.07 0.02 0.03 -0.04 1.80 1.73 1u3iA1 ARG 14 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 1u3iA1 ARG 14 HG3 -0.06 -0.07 -0.03 -0.04 1.67 1.47 1u3iA1 ARG 14 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 1u3iA1 ARG 14 HD3 -0.05 0.09 -0.02 -0.04 3.22 3.19 1u3iA1 GLY 15 H 0.28 0.66 0.07 -0.55 8.43 8.90 1u3iA1 GLY 15 HA2 0.57 0.15 0.31 -0.51 4.01 4.52 1u3iA1 GLY 15 HA3 0.68 -0.06 0.20 -0.51 4.01 4.32 1u3iA1 ARG 16 H 0.19 0.15 0.17 -0.55 8.46 8.42 1u3iA1 ARG 16 HA 0.00 0.12 0.45 -0.75 4.34 4.15 1u3iA1 ARG 16 HB2 -0.06 0.07 0.13 -0.04 1.90 2.00 1u3iA1 ARG 16 HB3 -0.03 -0.09 0.17 -0.04 1.80 1.82 1u3iA1 ARG 16 HG2 0.23 -0.01 0.09 -0.04 1.67 1.93 1u3iA1 ARG 16 HG3 0.12 0.07 0.10 -0.04 1.67 1.92 1u3iA1 ARG 16 HD2 0.10 0.00 -0.05 -0.04 3.22 3.24 1u3iA1 ARG 16 HD3 0.11 0.07 -0.01 -0.04 3.22 3.35 1u3iA1 ALA 17 H -0.83 0.30 -0.07 -0.55 8.40 7.25 1u3iA1 ALA 17 HA -0.30 0.08 0.74 -0.75 4.34 4.11 1u3iA1 ALA 17 HB3 -0.47 0.05 0.03 -0.04 1.41 0.99 1u3iA1 GLU 18 H -0.14 0.42 -0.34 -0.55 8.60 8.00 1u3iA1 GLU 18 HA -0.05 0.07 0.26 -0.75 4.29 3.82 1u3iA1 GLU 18 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.97 1u3iA1 GLU 18 HB3 -0.07 0.03 -0.05 -0.04 1.99 1.86 1u3iA1 GLU 18 HG2 -0.03 0.04 -0.04 -0.04 2.34 2.27 1u3iA1 GLU 18 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.17 1u3iA1 SER 19 H -0.08 0.19 -0.31 -0.55 8.46 7.72 1u3iA1 SER 19 HA -0.07 0.07 0.29 -0.75 4.49 4.03 1u3iA1 SER 19 HB2 -0.05 -0.02 -0.04 -0.04 3.95 3.80 1u3iA1 SER 19 HB3 -0.05 0.03 -0.00 -0.04 3.93 3.87 1u3iA1 ILE 20 H -0.12 0.26 -0.40 -0.55 8.25 7.43 1u3iA1 ILE 20 HA -0.12 0.03 0.37 -0.75 4.18 3.71 1u3iA1 ILE 20 HB -0.16 0.16 0.10 -0.04 1.89 1.95 1u3iA1 ILE 20 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.31 1u3iA1 ILE 20 HG13 -0.09 -0.07 0.01 -0.04 1.21 1.02 1u3iA1 ILE 20 HG23 -0.16 0.00 -0.19 -0.04 0.93 0.53 1u3iA1 ILE 20 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.70 1u3iA1 ARG 21 H -0.18 0.50 -0.04 -0.55 8.46 8.19 1u3iA1 ARG 21 HA -0.60 0.04 0.34 -0.75 4.34 3.37 1u3iA1 ARG 21 HB2 -0.08 0.06 0.08 -0.04 1.90 1.91 1u3iA1 ARG 21 HB3 -0.11 0.02 -0.06 -0.04 1.80 1.61 1u3iA1 ARG 21 HG2 -0.09 -0.02 -0.05 -0.04 1.67 1.47 1u3iA1 ARG 21 HG3 -0.10 0.10 -0.05 -0.04 1.67 1.58 1u3iA1 ARG 21 HD2 0.11 -0.02 -0.10 -0.04 3.22 3.17 1u3iA1 ARG 21 HD3 0.23 0.03 -0.08 -0.04 3.22 3.36 1u3iA1 MET 22 H -0.16 0.67 -0.18 -0.55 8.47 8.25 1u3iA1 MET 22 HA -0.33 0.04 0.35 -0.75 4.52 3.83 1u3iA1 MET 22 HB2 -0.09 0.03 0.03 -0.04 2.15 2.08 1u3iA1 MET 22 HB3 -0.08 -0.06 -0.05 -0.04 2.03 1.80 1u3iA1 MET 22 HG2 -0.00 -0.00 -0.04 -0.04 2.63 2.54 1u3iA1 MET 22 HG3 -0.02 0.12 0.00 -0.04 2.56 2.63 1u3iA1 MET 22 HE3 0.08 -0.00 -0.10 -0.04 2.10 2.04 1u3iA1 THR 23 H -0.15 0.40 -0.37 -0.55 8.28 7.61 1u3iA1 THR 23 HA -0.10 -0.01 0.40 -0.75 4.39 3.93 1u3iA1 THR 23 HB -0.12 0.09 0.13 -0.04 4.32 4.39 1u3iA1 THR 23 HG23 -0.06 -0.00 -0.18 -0.04 1.22 0.94 1u3iA1 LEU 24 H -0.24 0.56 -0.12 -0.55 8.37 8.01 1u3iA1 LEU 24 HA -0.19 0.01 0.38 -0.75 4.35 3.81 1u3iA1 LEU 24 HB2 -0.50 0.07 0.09 -0.04 1.64 1.26 1u3iA1 LEU 24 HB3 -0.11 0.17 -0.06 -0.04 1.64 1.60 1u3iA1 LEU 24 HG -0.24 0.03 -0.01 -0.04 1.64 1.37 1u3iA1 LEU 24 HD13 -0.51 -0.02 -0.17 -0.04 0.93 0.18 1u3iA1 LEU 24 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.64 1u3iA1 VAL 25 H -0.21 0.59 -0.16 -0.55 8.24 7.92 1u3iA1 VAL 25 HA -0.05 0.05 0.34 -0.75 4.13 3.72 1u3iA1 VAL 25 HB -0.32 0.02 0.09 -0.04 2.12 1.88 1u3iA1 VAL 25 HG13 -0.07 -0.03 -0.29 -0.04 0.97 0.54 1u3iA1 VAL 25 HG23 -0.40 0.03 -0.02 -0.04 0.95 0.52 1u3iA1 ALA 26 H -0.13 0.66 -0.16 -0.55 8.40 8.23 1u3iA1 ALA 26 HA -0.05 -0.09 0.33 -0.75 4.34 3.78 1u3iA1 ALA 26 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 1u3iA1 ALA 27 H -0.15 0.47 -0.30 -0.55 8.40 7.87 1u3iA1 ALA 27 HA -0.13 0.07 0.49 -0.75 4.34 4.02 1u3iA1 ALA 27 HB3 -0.58 -0.02 0.04 -0.04 1.41 0.80 1u3iA1 GLY 28 H -0.10 0.33 -0.47 -0.55 8.43 7.64 1u3iA1 GLY 28 HA2 -0.05 0.01 0.26 -0.51 4.01 3.72 1u3iA1 GLY 28 HA3 -0.05 0.01 0.45 -0.51 4.01 3.91 1u3iA1 VAL 29 H -0.09 0.59 -0.00 -0.55 8.24 8.18 1u3iA1 VAL 29 HA -0.03 0.12 0.77 -0.75 4.13 4.23 1u3iA1 VAL 29 HB -0.09 -0.10 0.04 -0.04 2.12 1.93 1u3iA1 VAL 29 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1u3iA1 VAL 29 HG23 -0.22 0.00 -0.20 -0.04 0.95 0.49 1u3iA1 ASP 30 H -0.01 0.15 0.13 -0.55 8.40 8.11 1u3iA1 ASP 30 HA -0.04 0.06 0.51 -0.75 4.63 4.40 1u3iA1 ASP 30 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 1u3iA1 ASP 30 HB3 -0.10 0.00 0.00 -0.04 2.70 2.56 1u3iA1 TYR 31 H -0.32 0.25 0.22 -0.55 8.29 7.90 1u3iA1 TYR 31 HA -0.18 0.13 0.63 -0.75 4.56 4.39 1u3iA1 TYR 31 HB2 -0.07 -0.00 -0.02 -0.04 3.06 2.92 1u3iA1 TYR 31 HB3 -0.08 0.07 -0.23 -0.04 2.98 2.70 1u3iA1 TYR 31 HD2 -0.06 0.18 -0.31 -0.04 7.15 6.91 1u3iA1 TYR 31 HE2 -0.08 -0.01 -0.11 -0.04 6.85 6.61 1u3iA1 GLU 32 H 0.01 0.82 0.43 -0.55 8.60 9.31 1u3iA1 GLU 32 HA -0.09 0.13 0.91 -0.75 4.29 4.49 1u3iA1 GLU 32 HB2 0.13 0.02 0.05 -0.04 2.09 2.26 1u3iA1 GLU 32 HB3 0.16 -0.03 0.18 -0.04 1.99 2.26 1u3iA1 GLU 32 HG2 0.07 -0.02 -0.32 -0.04 2.34 2.03 1u3iA1 GLU 32 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 1u3iA1 ASP 33 H -0.03 0.23 0.10 -0.55 8.40 8.15 1u3iA1 ASP 33 HA 0.20 0.12 0.73 -0.75 4.63 4.93 1u3iA1 ASP 33 HB2 0.03 0.03 0.01 -0.04 2.71 2.74 1u3iA1 ASP 33 HB3 0.04 -0.00 0.19 -0.04 2.70 2.89 1u3iA1 GLU 34 H 0.10 0.77 0.31 -0.55 8.60 9.24 1u3iA1 GLU 34 HA 0.05 0.10 0.81 -0.75 4.29 4.50 1u3iA1 GLU 34 HB2 0.07 -0.02 -0.06 -0.04 2.09 2.03 1u3iA1 GLU 34 HB3 0.07 -0.02 0.11 -0.04 1.99 2.12 1u3iA1 GLU 34 HG2 0.07 -0.02 -0.11 -0.04 2.34 2.24 1u3iA1 GLU 34 HG3 0.05 0.01 -0.24 -0.04 2.34 2.12 1u3iA1 ARG 35 H 0.03 0.21 0.14 -0.55 8.46 8.29 1u3iA1 ARG 35 HA 0.00 0.37 0.86 -0.75 4.34 4.82 1u3iA1 ARG 35 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1u3iA1 ARG 35 HB3 -0.00 -0.09 -0.22 -0.04 1.80 1.45 1u3iA1 ARG 35 HG2 0.06 0.12 -0.23 -0.04 1.67 1.58 1u3iA1 ARG 35 HG3 0.06 -0.03 -0.47 -0.04 1.67 1.18 1u3iA1 ARG 35 HD2 0.03 0.02 -0.07 -0.04 3.22 3.15 1u3iA1 ARG 35 HD3 0.01 -0.07 -0.09 -0.04 3.22 3.03 1u3iA1 ILE 36 H -0.11 0.66 0.35 -0.55 8.25 8.59 1u3iA1 ILE 36 HA 0.03 0.09 0.70 -0.75 4.18 4.24 1u3iA1 ILE 36 HB -0.22 -0.04 -0.04 -0.04 1.89 1.55 1u3iA1 ILE 36 HG12 0.08 0.02 -0.17 -0.04 1.49 1.37 1u3iA1 ILE 36 HG13 -0.02 0.03 -0.24 -0.04 1.21 0.94 1u3iA1 ILE 36 HG23 0.24 0.05 -0.19 -0.04 0.93 1.00 1u3iA1 ILE 36 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.74 1u3iA1 SER 37 H 0.05 0.17 0.16 -0.55 8.46 8.30 1u3iA1 SER 37 HA -0.07 0.11 0.62 -0.75 4.49 4.40 1u3iA1 SER 37 HB2 0.07 -0.00 0.16 -0.04 3.95 4.14 1u3iA1 SER 37 HB3 0.05 0.14 0.14 -0.04 3.93 4.22 1u3iA1 PHE 38 H -0.00 0.19 0.21 -0.55 8.34 8.19 1u3iA1 PHE 38 HA 0.17 0.12 0.50 -0.75 4.62 4.65 1u3iA1 PHE 38 HB2 0.02 -0.01 0.15 -0.04 3.15 3.27 1u3iA1 PHE 38 HB3 -0.01 0.07 0.06 -0.04 3.06 3.15 1u3iA1 PHE 38 HD2 -0.23 0.02 0.08 -0.04 7.28 7.10 1u3iA1 PHE 38 HE2 -0.63 0.03 0.01 -0.04 7.38 6.75 1u3iA1 PHE 38 HZ -0.45 -0.01 -0.03 -0.04 7.32 6.78 1u3iA1 GLN 39 H 0.19 0.05 -0.14 -0.55 8.47 8.03 1u3iA1 GLN 39 HA 0.14 0.13 0.36 -0.75 4.36 4.24 1u3iA1 GLN 39 HB2 0.10 0.00 0.01 -0.04 2.15 2.22 1u3iA1 GLN 39 HB3 0.08 0.07 0.07 -0.04 2.02 2.20 1u3iA1 GLN 39 HG2 0.08 0.07 0.04 -0.04 2.40 2.54 1u3iA1 GLN 39 HG3 0.12 0.01 0.03 -0.04 2.39 2.51 1u3iA1 GLN 39 HE21 0.08 0.01 0.06 -0.04 6.97 7.08 1u3iA1 GLN 39 HE22 0.07 0.07 0.03 -0.04 7.69 7.83 1u3iA1 ASP 40 H 0.17 0.11 -0.47 -0.55 8.40 7.67 1u3iA1 ASP 40 HA 0.10 0.15 0.51 -0.75 4.63 4.63 1u3iA1 ASP 40 HB2 0.14 0.01 0.06 -0.04 2.71 2.88 1u3iA1 ASP 40 HB3 0.12 0.02 -0.00 -0.04 2.70 2.80 1u3iA1 TRP 41 H 0.40 0.28 -0.26 -0.55 7.97 7.85 1u3iA1 TRP 41 HA 0.09 -0.02 0.24 -0.75 4.62 4.17 1u3iA1 TRP 41 HB2 0.37 -0.00 0.03 -0.04 3.23 3.59 1u3iA1 TRP 41 HB3 0.24 0.18 0.15 -0.04 3.23 3.75 1u3iA1 TRP 41 HD1 0.20 0.02 -0.04 -0.04 7.22 7.36 1u3iA1 TRP 41 HE1 0.20 0.04 -0.02 -0.04 10.20 10.38 1u3iA1 TRP 41 HE3 -0.01 -0.03 -0.09 -0.04 7.59 7.42 1u3iA1 TRP 41 HZ2 0.09 0.32 -0.05 -0.04 7.44 7.77 1u3iA1 TRP 41 HZ3 -0.07 0.03 -0.27 -0.04 7.13 6.77 1u3iA1 TRP 41 HH2 -0.03 0.02 -0.44 -0.04 7.19 6.70 1u3iA1 PRO 42 HA -0.38 0.06 0.36 -0.51 4.44 3.97 1u3iA1 PRO 42 HB2 -0.05 0.05 -0.05 -0.04 2.28 2.19 1u3iA1 PRO 42 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 1u3iA1 PRO 42 HG2 0.05 0.09 0.02 -0.04 2.03 2.16 1u3iA1 PRO 42 HG3 0.08 0.01 0.05 -0.04 2.03 2.13 1u3iA1 PRO 42 HD2 0.15 0.15 -0.44 -0.04 3.68 3.50 1u3iA1 PRO 42 HD3 0.30 0.19 0.08 -0.04 3.65 4.17 1u3iA1 LYS 43 H -0.03 0.24 -0.40 -0.55 8.42 7.68 1u3iA1 LYS 43 HA -0.08 0.08 0.57 -0.75 4.32 4.13 1u3iA1 LYS 43 HB2 0.01 0.18 0.11 -0.04 1.87 2.12 1u3iA1 LYS 43 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.73 1u3iA1 LYS 43 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1u3iA1 LYS 43 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 1u3iA1 LYS 43 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1u3iA1 LYS 43 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1u3iA1 LYS 43 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1u3iA1 LYS 43 HE3 0.02 0.04 0.01 -0.04 2.99 3.03 1u3iA1 ILE 44 H -0.10 0.30 -0.11 -0.55 8.25 7.79 1u3iA1 ILE 44 HA -0.05 0.09 0.54 -0.75 4.18 4.01 1u3iA1 ILE 44 HB 0.21 0.01 -0.00 -0.04 1.89 2.06 1u3iA1 ILE 44 HG12 0.07 0.01 -0.10 -0.04 1.49 1.42 1u3iA1 ILE 44 HG13 0.07 0.07 -0.11 -0.04 1.21 1.20 1u3iA1 ILE 44 HG23 0.18 -0.02 -0.18 -0.04 0.93 0.87 1u3iA1 ILE 44 HD13 0.14 -0.03 -0.13 -0.04 0.88 0.82 1u3iA1 LYS 45 H -0.77 0.68 0.02 -0.55 8.42 7.80 1u3iA1 LYS 45 HA -1.08 -0.06 0.26 -0.75 4.32 2.68 1u3iA1 LYS 45 HB2 -2.11 -0.01 0.03 -0.04 1.87 -0.27 1u3iA1 LYS 45 HB3 -0.68 0.10 0.06 -0.04 1.79 1.23 1u3iA1 LYS 45 HG2 -0.31 -0.03 -0.15 -0.04 1.46 0.93 1u3iA1 LYS 45 HG3 -0.42 0.10 0.05 -0.04 1.46 1.15 1u3iA1 LYS 45 HD2 -0.30 -0.07 -0.01 -0.04 1.69 1.27 1u3iA1 LYS 45 HD3 -0.30 -0.01 -0.02 -0.04 1.68 1.31 1u3iA1 LYS 45 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 1u3iA1 LYS 45 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1u3iA1 PRO 46 HA -0.15 0.03 0.44 -0.51 4.44 4.26 1u3iA1 PRO 46 HB2 -0.10 0.05 -0.07 -0.04 2.28 2.12 1u3iA1 PRO 46 HB3 -0.10 -0.04 0.06 -0.04 2.02 1.90 1u3iA1 PRO 46 HG2 -0.12 0.06 0.02 -0.04 2.03 1.94 1u3iA1 PRO 46 HG3 -0.15 -0.03 0.02 -0.04 2.03 1.83 1u3iA1 PRO 46 HD2 -0.22 0.20 -0.61 -0.04 3.68 3.02 1u3iA1 PRO 46 HD3 -0.33 0.15 -0.04 -0.04 3.65 3.39 1u3iA1 THR 47 H -0.14 0.63 -0.38 -0.55 8.28 7.84 1u3iA1 THR 47 HA -0.09 0.10 0.56 -0.75 4.39 4.20 1u3iA1 THR 47 HB 0.00 -0.08 0.09 -0.04 4.32 4.29 1u3iA1 THR 47 HG23 -0.04 0.00 -0.04 -0.04 1.22 1.10 1u3iA1 ILE 48 H -0.14 0.41 -0.19 -0.55 8.25 7.78 1u3iA1 ILE 48 HA -0.53 0.16 0.81 -0.75 4.18 3.87 1u3iA1 ILE 48 HB 0.06 -0.02 0.00 -0.04 1.89 1.89 1u3iA1 ILE 48 HG12 0.07 0.10 -0.21 -0.04 1.49 1.41 1u3iA1 ILE 48 HG13 0.37 -0.07 -0.21 -0.04 1.21 1.26 1u3iA1 ILE 48 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.74 1u3iA1 ILE 48 HD13 0.18 0.01 -0.17 -0.04 0.88 0.86 1u3iA1 PRO 49 HA -0.26 0.05 0.41 -0.51 4.44 4.13 1u3iA1 PRO 49 HB2 -0.32 -0.02 0.07 -0.04 2.28 1.97 1u3iA1 PRO 49 HB3 -0.29 0.02 0.06 -0.04 2.02 1.77 1u3iA1 PRO 49 HG2 -1.76 -0.02 0.06 -0.04 2.03 0.28 1u3iA1 PRO 49 HG3 -0.88 0.08 0.05 -0.04 2.03 1.24 1u3iA1 PRO 49 HD2 -1.48 0.04 0.18 -0.04 3.68 2.37 1u3iA1 PRO 49 HD3 -1.51 0.35 0.25 -0.04 3.65 2.70 1u3iA1 GLY 50 H -0.10 0.16 0.16 -0.55 8.43 8.11 1u3iA1 GLY 50 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.82 1u3iA1 GLY 50 HA3 -0.02 0.09 0.57 -0.51 4.01 4.14 1u3iA1 GLY 51 H -0.04 0.49 -0.64 -0.55 8.43 7.69 1u3iA1 GLY 51 HA2 0.03 0.21 0.29 -0.51 4.01 4.02 1u3iA1 GLY 51 HA3 0.03 -0.01 0.25 -0.51 4.01 3.77 1u3iA1 ARG 52 H 0.15 0.23 -0.31 -0.55 8.46 7.97 1u3iA1 ARG 52 HA 0.35 0.12 0.78 -0.75 4.34 4.83 1u3iA1 ARG 52 HB2 0.12 -0.04 -0.10 -0.04 1.90 1.84 1u3iA1 ARG 52 HB3 0.15 -0.02 0.05 -0.04 1.80 1.94 1u3iA1 ARG 52 HG2 0.23 0.10 -0.10 -0.04 1.67 1.86 1u3iA1 ARG 52 HG3 0.14 0.19 -0.38 -0.04 1.67 1.57 1u3iA1 ARG 52 HD2 0.12 -0.04 -0.01 -0.04 3.22 3.25 1u3iA1 ARG 52 HD3 0.10 0.01 -0.04 -0.04 3.22 3.25 1u3iA1 LEU 53 H 0.03 0.17 0.15 -0.55 8.37 8.18 1u3iA1 LEU 53 HA 0.05 0.19 0.66 -0.75 4.35 4.50 1u3iA1 LEU 53 HB2 -0.50 -0.06 0.03 -0.04 1.64 1.06 1u3iA1 LEU 53 HB3 -0.06 0.05 0.12 -0.04 1.64 1.71 1u3iA1 LEU 53 HG -0.95 -0.00 -0.30 -0.04 1.64 0.34 1u3iA1 LEU 53 HD13 -1.53 -0.03 -0.25 -0.04 0.93 -0.91 1u3iA1 LEU 53 HD23 0.04 0.09 -0.26 -0.04 0.89 0.71 1u3iA1 PRO 54 HA 0.15 0.26 0.58 -0.51 4.44 4.92 1u3iA1 PRO 54 HB2 -0.02 0.07 -0.06 -0.04 2.28 2.24 1u3iA1 PRO 54 HB3 -0.13 -0.00 0.09 -0.04 2.02 1.94 1u3iA1 PRO 54 HG2 -0.04 -0.07 0.02 -0.04 2.03 1.90 1u3iA1 PRO 54 HG3 -0.22 0.05 -0.17 -0.04 2.03 1.65 1u3iA1 PRO 54 HD2 0.05 -0.00 0.28 -0.04 3.68 3.97 1u3iA1 PRO 54 HD3 -0.01 -0.00 0.23 -0.04 3.65 3.82 1u3iA1 ALA 55 H 0.12 0.53 0.43 -0.55 8.40 8.94 1u3iA1 ALA 55 HA 0.16 0.22 0.91 -0.75 4.34 4.88 1u3iA1 ALA 55 HB3 0.34 0.03 0.08 -0.04 1.41 1.82 1u3iA1 VAL 56 H 0.19 0.65 0.38 -0.55 8.24 8.92 1u3iA1 VAL 56 HA 0.03 0.33 1.15 -0.75 4.13 4.90 1u3iA1 VAL 56 HB 0.03 -0.05 0.10 -0.04 2.12 2.15 1u3iA1 VAL 56 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.71 1u3iA1 VAL 56 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 1u3iA1 LYS 57 H -0.13 0.64 0.38 -0.55 8.42 8.76 1u3iA1 LYS 57 HA -0.75 0.20 1.07 -0.75 4.32 4.09 1u3iA1 LYS 57 HB2 -1.14 -0.01 0.04 -0.04 1.87 0.71 1u3iA1 LYS 57 HB3 -0.37 -0.04 0.18 -0.04 1.79 1.52 1u3iA1 LYS 57 HG2 -0.53 0.02 -0.23 -0.04 1.46 0.69 1u3iA1 LYS 57 HG3 -1.59 0.00 -0.01 -0.04 1.46 -0.18 1u3iA1 LYS 57 HD2 -0.47 0.01 -0.04 -0.04 1.69 1.15 1u3iA1 LYS 57 HD3 -0.26 -0.02 -0.06 -0.04 1.68 1.29 1u3iA1 LYS 57 HE2 -0.22 -0.01 -0.11 -0.04 2.99 2.62 1u3iA1 LYS 57 HE3 -0.23 -0.00 -0.06 -0.04 2.99 2.66 1u3iA1 VAL 58 H -0.29 0.82 0.42 -0.55 8.24 8.63 1u3iA1 VAL 58 HA -0.04 0.34 1.09 -0.75 4.13 4.76 1u3iA1 VAL 58 HB -0.05 -0.06 0.13 -0.04 2.12 2.09 1u3iA1 VAL 58 HG13 0.01 0.00 -0.18 -0.04 0.97 0.77 1u3iA1 VAL 58 HG23 -0.03 -0.00 -0.21 -0.04 0.95 0.67 1u3iA1 THR 59 H 0.03 0.77 0.38 -0.55 8.28 8.91 1u3iA1 THR 59 HA 0.01 0.27 0.94 -0.75 4.39 4.85 1u3iA1 THR 59 HB 0.04 -0.02 0.19 -0.04 4.32 4.49 1u3iA1 THR 59 HG23 0.13 0.05 -0.14 -0.04 1.22 1.22 1u3iA1 ASP 60 H 0.01 0.48 0.17 -0.55 8.40 8.51 1u3iA1 ASP 60 HA 0.05 0.23 0.77 -0.75 4.63 4.93 1u3iA1 ASP 60 HB2 0.18 -0.11 0.24 -0.04 2.71 2.98 1u3iA1 ASP 60 HB3 0.10 0.10 0.12 -0.04 2.70 2.97 1u3iA1 ASP 61 H -0.01 -0.24 0.19 -0.55 8.40 7.79 1u3iA1 ASP 61 HA -0.35 0.15 0.24 -0.75 4.63 3.92 1u3iA1 ASP 61 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1u3iA1 ASP 61 HB3 0.02 0.10 0.11 -0.04 2.70 2.89 1u3iA1 HIS 62 H 0.05 -0.24 0.14 -0.55 8.41 7.81 1u3iA1 HIS 62 HA -0.12 0.22 0.67 -0.75 4.63 4.65 1u3iA1 HIS 62 HB2 -0.05 0.07 0.07 -0.04 3.26 3.30 1u3iA1 HIS 62 HB3 -0.07 0.00 0.10 -0.04 3.20 3.19 1u3iA1 HIS 62 HD2 -0.03 0.06 -0.02 -0.04 6.97 6.94 1u3iA1 HIS 62 HE1 -0.03 0.07 0.05 -0.04 7.75 7.80 1u3iA1 GLY 63 H -1.82 0.01 0.08 -0.55 8.43 6.15 1u3iA1 GLY 63 HA2 -0.23 0.14 0.56 -0.51 4.01 3.97 1u3iA1 GLY 63 HA3 -0.43 -0.05 0.34 -0.51 4.01 3.36 1u3iA1 HIS 64 H -0.15 0.12 -0.10 -0.55 8.41 7.74 1u3iA1 HIS 64 HA -0.09 -0.11 -0.16 -0.75 4.63 3.52 1u3iA1 HIS 64 HB2 -0.06 0.22 0.51 -0.04 3.26 3.89 1u3iA1 HIS 64 HB3 -0.05 -0.03 0.10 -0.04 3.20 3.18 1u3iA1 HIS 64 HD2 -0.03 0.11 -0.05 -0.04 6.97 6.95 1u3iA1 HIS 64 HE1 -0.02 0.05 -0.09 -0.04 7.75 7.65 1u3iA1 VAL 65 H 0.06 0.18 0.14 -0.55 8.24 8.06 1u3iA1 VAL 65 HA -0.07 0.35 0.87 -0.75 4.13 4.53 1u3iA1 VAL 65 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1u3iA1 VAL 65 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.42 1u3iA1 VAL 65 HG23 -0.07 0.00 -0.07 -0.04 0.95 0.77 1u3iA1 LYS 66 H -0.14 0.82 0.47 -0.55 8.42 9.01 1u3iA1 LYS 66 HA 0.03 0.12 0.82 -0.75 4.32 4.53 1u3iA1 LYS 66 HB2 -0.04 -0.00 0.13 -0.04 1.87 1.92 1u3iA1 LYS 66 HB3 -0.00 0.04 0.04 -0.04 1.79 1.82 1u3iA1 LYS 66 HG2 -0.02 -0.05 -0.30 -0.04 1.46 1.05 1u3iA1 LYS 66 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 1u3iA1 LYS 66 HD2 0.02 -0.00 0.06 -0.04 1.69 1.72 1u3iA1 LYS 66 HD3 0.03 0.16 0.16 -0.04 1.68 1.98 1u3iA1 LYS 66 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1u3iA1 LYS 66 HE3 -0.02 -0.09 -0.09 -0.04 2.99 2.76 1u3iA1 TRP 67 H 0.24 0.18 0.19 -0.55 7.97 8.04 1u3iA1 TRP 67 HA 0.01 0.28 1.13 -0.75 4.62 5.29 1u3iA1 TRP 67 HB2 0.00 -0.04 0.14 -0.04 3.23 3.30 1u3iA1 TRP 67 HB3 0.01 0.04 -0.00 -0.04 3.23 3.23 1u3iA1 TRP 67 HD1 0.01 -0.02 -0.07 -0.04 7.22 7.09 1u3iA1 TRP 67 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 1u3iA1 TRP 67 HE3 0.03 0.01 -0.04 -0.04 7.59 7.55 1u3iA1 TRP 67 HZ2 0.02 0.02 -0.00 -0.04 7.44 7.44 1u3iA1 TRP 67 HZ3 0.05 -0.04 -0.13 -0.04 7.13 6.97 1u3iA1 TRP 67 HH2 0.04 -0.01 -0.06 -0.04 7.19 7.13 1u3iA1 MET 68 H 0.20 0.69 0.42 -0.55 8.47 9.24 1u3iA1 MET 68 HA 0.07 0.15 0.96 -0.75 4.52 4.95 1u3iA1 MET 68 HB2 0.03 -0.04 0.12 -0.04 2.15 2.22 1u3iA1 MET 68 HB3 -0.01 0.01 0.02 -0.04 2.03 2.01 1u3iA1 MET 68 HG2 -0.08 0.05 -0.08 -0.04 2.63 2.48 1u3iA1 MET 68 HG3 -0.02 -0.02 -0.38 -0.04 2.56 2.11 1u3iA1 MET 68 HE3 -0.38 0.00 -0.04 -0.04 2.10 1.64 1u3iA1 LEU 69 H 0.05 0.23 0.19 -0.55 8.37 8.29 1u3iA1 LEU 69 HA 0.09 0.25 0.98 -0.75 4.35 4.91 1u3iA1 LEU 69 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 1u3iA1 LEU 69 HB3 0.05 -0.01 0.07 -0.04 1.64 1.71 1u3iA1 LEU 69 HG 0.08 -0.08 -0.25 -0.04 1.64 1.35 1u3iA1 LEU 69 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 1u3iA1 LEU 69 HD23 0.08 0.07 0.00 -0.04 0.89 1.01 1u3iA1 GLU 70 H 0.05 0.30 0.10 -0.55 8.60 8.50 1u3iA1 GLU 70 HA 0.03 0.03 0.40 -0.75 4.29 3.99 1u3iA1 GLU 70 HB2 0.03 0.06 -0.20 -0.04 2.09 1.93 1u3iA1 GLU 70 HB3 0.02 0.14 0.37 -0.04 1.99 2.48 1u3iA1 GLU 70 HG2 0.02 0.08 0.01 -0.04 2.34 2.40 1u3iA1 GLU 70 HG3 0.02 -0.24 -0.06 -0.04 2.34 2.02 1u3iA1 SER 71 H 0.02 0.21 0.15 -0.55 8.46 8.29 1u3iA1 SER 71 HA -0.02 0.09 0.06 -0.75 4.49 3.87 1u3iA1 SER 71 HB2 -0.06 0.19 0.12 -0.04 3.95 4.16 1u3iA1 SER 71 HB3 -0.04 0.04 0.15 -0.04 3.93 4.04 1u3iA1 LEU 72 H 0.00 0.12 -0.02 -0.55 8.37 7.93 1u3iA1 LEU 72 HA -0.01 0.07 0.54 -0.75 4.35 4.20 1u3iA1 LEU 72 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 1u3iA1 LEU 72 HB3 0.01 0.04 0.03 -0.04 1.64 1.67 1u3iA1 LEU 72 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 1u3iA1 LEU 72 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1u3iA1 LEU 72 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1u3iA1 ALA 73 H 0.02 0.13 -0.23 -0.55 8.40 7.78 1u3iA1 ALA 73 HA 0.04 0.07 0.67 -0.75 4.34 4.36 1u3iA1 ALA 73 HB3 0.02 0.07 0.11 -0.04 1.41 1.57 1u3iA1 ILE 74 H 0.01 0.63 -0.12 -0.55 8.25 8.22 1u3iA1 ILE 74 HA 0.04 0.05 0.42 -0.75 4.18 3.94 1u3iA1 ILE 74 HB -0.00 0.12 -0.01 -0.04 1.89 1.96 1u3iA1 ILE 74 HG12 -0.00 -0.04 -0.17 -0.04 1.49 1.23 1u3iA1 ILE 74 HG13 0.01 0.21 -0.26 -0.04 1.21 1.12 1u3iA1 ILE 74 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.66 1u3iA1 ILE 74 HD13 0.02 -0.03 -0.51 -0.04 0.88 0.32 1u3iA1 ALA 75 H 0.00 0.60 -0.03 -0.55 8.40 8.42 1u3iA1 ALA 75 HA -0.01 0.05 0.32 -0.75 4.34 3.95 1u3iA1 ALA 75 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 1u3iA1 ARG 76 H 0.04 0.52 -0.30 -0.55 8.46 8.16 1u3iA1 ARG 76 HA 0.04 -0.03 0.39 -0.75 4.34 3.98 1u3iA1 ARG 76 HB2 0.07 0.14 0.16 -0.04 1.90 2.23 1u3iA1 ARG 76 HB3 0.08 -0.04 -0.04 -0.04 1.80 1.75 1u3iA1 ARG 76 HG2 0.05 -0.09 0.02 -0.04 1.67 1.62 1u3iA1 ARG 76 HG3 0.03 0.08 0.09 -0.04 1.67 1.83 1u3iA1 ARG 76 HD2 0.05 0.03 -0.03 -0.04 3.22 3.22 1u3iA1 ARG 76 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 1u3iA1 TYR 77 H 0.17 0.55 -0.23 -0.55 8.29 8.22 1u3iA1 TYR 77 HA -0.01 0.00 0.48 -0.75 4.56 4.28 1u3iA1 TYR 77 HB2 -0.00 0.01 0.11 -0.04 3.06 3.13 1u3iA1 TYR 77 HB3 -0.00 0.14 0.17 -0.04 2.98 3.25 1u3iA1 TYR 77 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 1u3iA1 TYR 77 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1u3iA1 MET 78 H 0.13 0.58 -0.13 -0.55 8.47 8.50 1u3iA1 MET 78 HA -0.06 0.05 0.35 -0.75 4.52 4.11 1u3iA1 MET 78 HB2 0.02 0.03 0.05 -0.04 2.15 2.20 1u3iA1 MET 78 HB3 0.03 0.01 -0.08 -0.04 2.03 1.94 1u3iA1 MET 78 HG2 0.12 -0.01 -0.06 -0.04 2.63 2.63 1u3iA1 MET 78 HG3 0.17 0.16 0.01 -0.04 2.56 2.86 1u3iA1 MET 78 HE3 -0.02 -0.02 -0.14 -0.04 2.10 1.89 1u3iA1 ALA 79 H 0.01 0.59 -0.21 -0.55 8.40 8.24 1u3iA1 ALA 79 HA 0.01 0.09 0.34 -0.75 4.34 4.04 1u3iA1 ALA 79 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1u3iA1 LYS 80 H -0.06 0.67 -0.21 -0.55 8.42 8.26 1u3iA1 LYS 80 HA -0.08 -0.12 0.38 -0.75 4.32 3.75 1u3iA1 LYS 80 HB2 -0.06 0.02 0.12 -0.04 1.87 1.91 1u3iA1 LYS 80 HB3 -0.17 0.14 0.14 -0.04 1.79 1.86 1u3iA1 LYS 80 HG2 -0.16 0.03 -0.16 -0.04 1.46 1.13 1u3iA1 LYS 80 HG3 -0.10 -0.06 0.03 -0.04 1.46 1.29 1u3iA1 LYS 80 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1u3iA1 LYS 80 HD3 -0.10 0.03 -0.03 -0.04 1.68 1.55 1u3iA1 LYS 80 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.79 1u3iA1 LYS 80 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1u3iA1 LYS 81 H -0.29 0.53 -0.20 -0.55 8.42 7.90 1u3iA1 LYS 81 HA -0.40 -0.02 0.38 -0.75 4.32 3.53 1u3iA1 LYS 81 HB2 -0.34 0.15 0.12 -0.04 1.87 1.76 1u3iA1 LYS 81 HB3 -0.54 -0.03 0.03 -0.04 1.79 1.22 1u3iA1 LYS 81 HG2 -0.73 0.12 0.07 -0.04 1.46 0.87 1u3iA1 LYS 81 HG3 -0.59 -0.05 -0.02 -0.04 1.46 0.75 1u3iA1 LYS 81 HD2 -0.30 0.01 0.03 -0.04 1.69 1.39 1u3iA1 LYS 81 HD3 -0.33 -0.03 0.01 -0.04 1.68 1.29 1u3iA1 LYS 81 HE2 -0.55 -0.02 -0.02 -0.04 2.99 2.36 1u3iA1 LYS 81 HE3 -0.18 -0.00 -0.02 -0.04 2.99 2.74 1u3iA1 HIS 82 H -0.14 0.26 -0.58 -0.55 8.41 7.41 1u3iA1 HIS 82 HA -0.18 0.20 0.86 -0.75 4.63 4.75 1u3iA1 HIS 82 HB2 -0.08 0.02 0.05 -0.04 3.26 3.21 1u3iA1 HIS 82 HB3 -0.04 -0.01 0.16 -0.04 3.20 3.26 1u3iA1 HIS 82 HD2 -0.03 0.02 0.01 -0.04 6.97 6.92 1u3iA1 HIS 82 HE1 -0.07 -0.06 -0.08 -0.04 7.75 7.50 1u3iA1 HIS 83 H -0.38 0.42 -0.29 -0.55 8.41 7.61 1u3iA1 HIS 83 HA -0.02 -0.03 0.33 -0.75 4.63 4.15 1u3iA1 HIS 83 HB2 0.00 0.17 -0.11 -0.04 3.26 3.29 1u3iA1 HIS 83 HB3 -0.01 -0.11 0.16 -0.04 3.20 3.20 1u3iA1 HIS 83 HD2 -0.04 -0.05 0.04 -0.04 6.97 6.88 1u3iA1 HIS 83 HE1 -0.06 -0.01 0.01 -0.04 7.75 7.65 1u3iA1 MET 84 H 0.01 0.66 -0.09 -0.55 8.47 8.50 1u3iA1 MET 84 HA 0.05 0.32 0.99 -0.75 4.52 5.12 1u3iA1 MET 84 HB2 0.02 -0.04 0.02 -0.04 2.15 2.11 1u3iA1 MET 84 HB3 0.02 -0.29 0.10 -0.04 2.03 1.82 1u3iA1 MET 84 HG2 0.03 0.13 -0.11 -0.04 2.63 2.64 1u3iA1 MET 84 HG3 0.06 0.36 -0.44 -0.04 2.56 2.50 1u3iA1 MET 84 HE3 -0.02 -0.06 -0.22 -0.04 2.10 1.76 1u3iA1 MET 85 H 0.04 0.24 -0.17 -0.55 8.47 8.04 1u3iA1 MET 85 HA 0.07 0.09 0.95 -0.75 4.52 4.88 1u3iA1 MET 85 HB2 0.03 0.09 0.03 -0.04 2.15 2.26 1u3iA1 MET 85 HB3 0.18 -0.02 0.18 -0.04 2.03 2.34 1u3iA1 MET 85 HG2 0.02 -0.09 -0.46 -0.04 2.63 2.06 1u3iA1 MET 85 HG3 0.05 0.08 -0.02 -0.04 2.56 2.64 1u3iA1 MET 85 HE3 0.19 0.00 0.03 -0.04 2.10 2.28 1u3iA1 GLY 86 H 0.06 0.16 -0.29 -0.55 8.43 7.81 1u3iA1 GLY 86 HA2 0.06 0.00 0.24 -0.51 4.01 3.80 1u3iA1 GLY 86 HA3 0.10 0.13 0.58 -0.51 4.01 4.31 1u3iA1 GLU 87 H 0.04 0.05 0.12 -0.55 8.60 8.27 1u3iA1 GLU 87 HA 0.03 0.29 0.83 -0.75 4.29 4.68 1u3iA1 GLU 87 HB2 0.02 -0.07 0.03 -0.04 2.09 2.03 1u3iA1 GLU 87 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 1u3iA1 GLU 87 HG2 0.01 0.12 -0.06 -0.04 2.34 2.37 1u3iA1 GLU 87 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.23 1u3iA1 THR 88 H 0.06 -0.00 0.08 -0.55 8.28 7.86 1u3iA1 THR 88 HA 0.03 0.34 0.77 -0.75 4.39 4.77 1u3iA1 THR 88 HB 0.04 -0.02 0.19 -0.04 4.32 4.48 1u3iA1 THR 88 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 1u3iA1 ASP 89 H 0.05 0.25 0.15 -0.55 8.40 8.30 1u3iA1 ASP 89 HA 0.14 0.15 0.46 -0.75 4.63 4.62 1u3iA1 ASP 89 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 1u3iA1 ASP 89 HB3 0.10 0.05 0.03 -0.04 2.70 2.84 1u3iA1 GLU 90 H 0.08 0.09 -0.14 -0.55 8.60 8.07 1u3iA1 GLU 90 HA 0.14 0.15 0.53 -0.75 4.29 4.35 1u3iA1 GLU 90 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 1u3iA1 GLU 90 HB3 0.08 0.09 0.03 -0.04 1.99 2.16 1u3iA1 GLU 90 HG2 0.03 0.09 0.03 -0.04 2.34 2.44 1u3iA1 GLU 90 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 1u3iA1 GLU 91 H 0.09 0.02 -0.22 -0.55 8.60 7.94 1u3iA1 GLU 91 HA 0.06 0.13 0.55 -0.75 4.29 4.27 1u3iA1 GLU 91 HB2 0.07 -0.16 0.18 -0.04 2.09 2.13 1u3iA1 GLU 91 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 1u3iA1 GLU 91 HG2 0.04 0.08 0.00 -0.04 2.34 2.42 1u3iA1 GLU 91 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 1u3iA1 TYR 92 H 0.21 0.41 -0.18 -0.55 8.29 8.18 1u3iA1 TYR 92 HA 0.01 0.23 0.54 -0.75 4.56 4.59 1u3iA1 TYR 92 HB2 0.03 0.09 0.11 -0.04 3.06 3.25 1u3iA1 TYR 92 HB3 0.05 0.07 0.22 -0.04 2.98 3.28 1u3iA1 TYR 92 HD2 0.03 0.08 0.06 -0.04 7.15 7.29 1u3iA1 TYR 92 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.81 1u3iA1 TYR 93 H 0.20 0.55 -0.07 -0.55 8.29 8.41 1u3iA1 TYR 93 HA -0.27 0.02 0.50 -0.75 4.56 4.06 1u3iA1 TYR 93 HB2 -0.03 -0.00 0.12 -0.04 3.06 3.11 1u3iA1 TYR 93 HB3 -0.01 0.10 0.19 -0.04 2.98 3.22 1u3iA1 TYR 93 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.08 1u3iA1 TYR 93 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1u3iA1 SER 94 H -0.02 0.43 -0.22 -0.55 8.46 8.11 1u3iA1 SER 94 HA -0.43 0.03 0.41 -0.75 4.49 3.75 1u3iA1 SER 94 HB2 -0.04 0.02 0.16 -0.04 3.95 4.05 1u3iA1 SER 94 HB3 -0.08 0.04 0.03 -0.04 3.93 3.89 1u3iA1 VAL 95 H -0.10 0.63 -0.15 -0.55 8.24 8.07 1u3iA1 VAL 95 HA -0.09 -0.06 0.43 -0.75 4.13 3.67 1u3iA1 VAL 95 HB -0.05 0.25 0.18 -0.04 2.12 2.46 1u3iA1 VAL 95 HG13 -0.02 -0.06 -0.09 -0.04 0.97 0.75 1u3iA1 VAL 95 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1u3iA1 GLU 96 H -0.30 0.66 -0.09 -0.55 8.60 8.33 1u3iA1 GLU 96 HA -0.16 -0.04 0.41 -0.75 4.29 3.75 1u3iA1 GLU 96 HB2 -0.36 0.12 0.16 -0.04 2.09 1.97 1u3iA1 GLU 96 HB3 -0.20 -0.05 0.02 -0.04 1.99 1.72 1u3iA1 GLU 96 HG2 -0.48 0.08 0.08 -0.04 2.34 1.97 1u3iA1 GLU 96 HG3 -0.65 -0.01 0.00 -0.04 2.34 1.64 1u3iA1 LYS 97 H -0.42 0.63 -0.20 -0.55 8.42 7.87 1u3iA1 LYS 97 HA -0.21 0.01 0.48 -0.75 4.32 3.85 1u3iA1 LYS 97 HB2 -0.74 0.01 0.08 -0.04 1.87 1.18 1u3iA1 LYS 97 HB3 -0.46 0.10 0.16 -0.04 1.79 1.55 1u3iA1 LYS 97 HG2 -0.15 0.00 -0.25 -0.04 1.46 1.02 1u3iA1 LYS 97 HG3 -0.12 -0.06 0.01 -0.04 1.46 1.24 1u3iA1 LYS 97 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1u3iA1 LYS 97 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1u3iA1 LYS 97 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1u3iA1 LYS 97 HE3 -0.36 0.00 -0.01 -0.04 2.99 2.58 1u3iA1 LEU 98 H -0.18 0.53 -0.14 -0.55 8.37 8.03 1u3iA1 LEU 98 HA -0.11 0.03 0.42 -0.75 4.35 3.93 1u3iA1 LEU 98 HB2 -0.13 0.17 0.12 -0.04 1.64 1.76 1u3iA1 LEU 98 HB3 -0.11 -0.03 0.08 -0.04 1.64 1.53 1u3iA1 LEU 98 HG -0.14 -0.05 -0.04 -0.04 1.64 1.37 1u3iA1 LEU 98 HD13 -0.13 -0.01 0.04 -0.04 0.93 0.80 1u3iA1 LEU 98 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 1u3iA1 ILE 99 H -0.11 0.59 -0.11 -0.55 8.25 8.07 1u3iA1 ILE 99 HA -0.06 -0.02 0.47 -0.75 4.18 3.81 1u3iA1 ILE 99 HB -0.08 0.12 0.14 -0.04 1.89 2.03 1u3iA1 ILE 99 HG12 -0.05 -0.07 -0.05 -0.04 1.49 1.29 1u3iA1 ILE 99 HG13 -0.07 0.13 0.03 -0.04 1.21 1.26 1u3iA1 ILE 99 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1u3iA1 ILE 99 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 1u3iA1 GLY 100 H -0.08 0.63 -0.18 -0.55 8.43 8.25 1u3iA1 GLY 100 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 1u3iA1 GLY 100 HA3 -0.05 0.10 0.32 -0.51 4.01 3.87 1u3iA1 GLN 101 H -0.06 0.53 -0.13 -0.55 8.47 8.26 1u3iA1 GLN 101 HA -0.02 0.03 0.47 -0.75 4.36 4.09 1u3iA1 GLN 101 HB2 -0.07 0.07 0.15 -0.04 2.15 2.26 1u3iA1 GLN 101 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.93 1u3iA1 GLN 101 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 1u3iA1 GLN 101 HG3 -0.06 0.21 0.08 -0.04 2.39 2.59 1u3iA1 GLN 101 HE21 -0.03 0.03 -0.07 -0.04 6.97 6.86 1u3iA1 GLN 101 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1u3iA1 ALA 102 H -0.05 0.70 -0.07 -0.55 8.40 8.43 1u3iA1 ALA 102 HA -0.03 0.01 0.41 -0.75 4.34 3.97 1u3iA1 ALA 102 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 1u3iA1 GLU 103 H -0.01 0.67 -0.19 -0.55 8.60 8.52 1u3iA1 GLU 103 HA 0.04 -0.03 0.46 -0.75 4.29 4.01 1u3iA1 GLU 103 HB2 -0.00 0.14 0.14 -0.04 2.09 2.33 1u3iA1 GLU 103 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1u3iA1 GLU 103 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1u3iA1 GLU 103 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.22 1u3iA1 ASP 104 H 0.01 0.48 -0.28 -0.55 8.40 8.06 1u3iA1 ASP 104 HA 0.04 0.01 0.53 -0.75 4.63 4.47 1u3iA1 ASP 104 HB2 0.02 0.21 0.20 -0.04 2.71 3.10 1u3iA1 ASP 104 HB3 0.03 -0.06 0.00 -0.04 2.70 2.63 1u3iA1 VAL 105 H 0.06 0.40 -0.22 -0.55 8.24 7.93 1u3iA1 VAL 105 HA 0.10 0.02 0.50 -0.75 4.13 4.00 1u3iA1 VAL 105 HB 0.08 0.15 0.15 -0.04 2.12 2.46 1u3iA1 VAL 105 HG13 0.15 -0.02 -0.12 -0.04 0.97 0.94 1u3iA1 VAL 105 HG23 0.14 0.04 0.01 -0.04 0.95 1.10 1u3iA1 GLU 106 H 0.09 0.55 -0.02 -0.55 8.60 8.67 1u3iA1 GLU 106 HA 0.19 0.00 0.49 -0.75 4.29 4.22 1u3iA1 GLU 106 HB2 0.10 0.01 0.11 -0.04 2.09 2.27 1u3iA1 GLU 106 HB3 0.10 0.13 0.16 -0.04 1.99 2.33 1u3iA1 GLU 106 HG2 0.13 -0.04 -0.04 -0.04 2.34 2.36 1u3iA1 GLU 106 HG3 0.20 -0.01 -0.16 -0.04 2.34 2.33 1u3iA1 HIS 107 H 0.19 0.56 -0.24 -0.55 8.41 8.37 1u3iA1 HIS 107 HA 0.05 -0.01 0.43 -0.75 4.63 4.35 1u3iA1 HIS 107 HB2 0.01 -0.01 0.11 -0.04 3.26 3.34 1u3iA1 HIS 107 HB3 0.03 0.18 0.17 -0.04 3.20 3.53 1u3iA1 HIS 107 HD2 0.02 0.01 -0.17 -0.04 6.97 6.79 1u3iA1 HIS 107 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1u3iA1 GLU 108 H 0.15 0.37 -0.28 -0.55 8.60 8.30 1u3iA1 GLU 108 HA -0.01 0.03 0.49 -0.75 4.29 4.05 1u3iA1 GLU 108 HB2 0.07 0.15 0.19 -0.04 2.09 2.46 1u3iA1 GLU 108 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 1u3iA1 GLU 108 HG2 0.13 0.27 0.13 -0.04 2.34 2.83 1u3iA1 GLU 108 HG3 0.06 -0.10 0.01 -0.04 2.34 2.27 1u3iA1 TYR 109 H 0.18 0.54 -0.02 -0.55 8.29 8.44 1u3iA1 TYR 109 HA -0.06 0.01 0.39 -0.75 4.56 4.15 1u3iA1 TYR 109 HB2 -0.00 -0.02 0.03 -0.04 3.06 3.03 1u3iA1 TYR 109 HB3 0.02 0.08 0.19 -0.04 2.98 3.23 1u3iA1 TYR 109 HD2 -0.06 0.05 -0.05 -0.04 7.15 7.06 1u3iA1 TYR 109 HE2 -0.25 -0.00 -0.02 -0.04 6.85 6.54 1u3iA1 HIS 110 H 0.13 0.61 -0.26 -0.55 8.41 8.34 1u3iA1 HIS 110 HA -0.35 -0.06 0.37 -0.75 4.63 3.84 1u3iA1 HIS 110 HB2 0.00 0.04 0.11 -0.04 3.26 3.37 1u3iA1 HIS 110 HB3 -0.17 0.21 0.10 -0.04 3.20 3.30 1u3iA1 HIS 110 HD2 -0.12 0.04 -0.10 -0.04 6.97 6.74 1u3iA1 HIS 110 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.65 1u3iA1 LYS 111 H -0.15 0.43 -0.41 -0.55 8.42 7.74 1u3iA1 LYS 111 HA -0.18 0.02 0.44 -0.75 4.32 3.85 1u3iA1 LYS 111 HB2 -0.12 0.14 0.09 -0.04 1.87 1.94 1u3iA1 LYS 111 HB3 -0.11 -0.10 0.09 -0.04 1.79 1.64 1u3iA1 LYS 111 HG2 -0.13 -0.08 0.07 -0.04 1.46 1.27 1u3iA1 LYS 111 HG3 -0.21 0.21 0.16 -0.04 1.46 1.58 1u3iA1 LYS 111 HD2 -0.06 0.02 0.14 -0.04 1.69 1.75 1u3iA1 LYS 111 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.58 1u3iA1 LYS 111 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1u3iA1 LYS 111 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.89 1u3iA1 THR 112 H -0.32 0.55 -0.29 -0.55 8.28 7.67 1u3iA1 THR 112 HA -0.17 0.04 0.59 -0.75 4.39 4.09 1u3iA1 THR 112 HB -0.16 -0.09 0.15 -0.04 4.32 4.17 1u3iA1 THR 112 HG23 -0.13 -0.01 -0.01 -0.04 1.22 1.04 1u3iA1 LEU 113 H -0.42 0.39 -0.24 -0.55 8.37 7.55 1u3iA1 LEU 113 HA -0.29 0.01 0.53 -0.75 4.35 3.86 1u3iA1 LEU 113 HB2 -0.51 0.14 0.11 -0.04 1.64 1.34 1u3iA1 LEU 113 HB3 -0.35 -0.09 0.05 -0.04 1.64 1.21 1u3iA1 LEU 113 HG -0.67 0.08 0.02 -0.04 1.64 1.03 1u3iA1 LEU 113 HD13 -0.25 -0.02 0.02 -0.04 0.93 0.65 1u3iA1 LEU 113 HD23 -0.29 -0.01 -0.03 -0.04 0.89 0.52 1u3iA1 MET 114 H -0.22 0.09 0.18 -0.55 8.47 7.97 1u3iA1 MET 114 HA -0.18 -0.03 0.32 -0.75 4.52 3.88 1u3iA1 MET 114 HB2 -0.19 0.22 -0.03 -0.04 2.15 2.11 1u3iA1 MET 114 HB3 -0.15 -0.03 0.21 -0.04 2.03 2.02 1u3iA1 MET 114 HG2 -0.22 -0.02 0.02 -0.04 2.63 2.38 1u3iA1 MET 114 HG3 -0.26 -0.07 -0.01 -0.04 2.56 2.18 1u3iA1 MET 114 HE3 -0.11 0.00 -0.00 -0.04 2.10 1.95 1u3iA1 LYS 115 H -0.14 0.19 -0.18 -0.55 8.42 7.74 1u3iA1 LYS 115 HA -0.09 0.23 0.95 -0.75 4.32 4.65 1u3iA1 LYS 115 HB2 -0.11 -0.02 0.01 -0.04 1.87 1.71 1u3iA1 LYS 115 HB3 -0.08 -0.12 0.03 -0.04 1.79 1.58 1u3iA1 LYS 115 HG2 -0.15 0.18 -0.58 -0.04 1.46 0.86 1u3iA1 LYS 115 HG3 -0.13 0.10 -0.06 -0.04 1.46 1.32 1u3iA1 LYS 115 HD2 -0.09 -0.10 -0.01 -0.04 1.69 1.46 1u3iA1 LYS 115 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.51 1u3iA1 LYS 115 HE2 -0.09 -0.12 0.01 -0.04 2.99 2.75 1u3iA1 LYS 115 HE3 -0.13 0.09 -0.08 -0.04 2.99 2.84 1u3iA1 PRO 116 HA -0.05 0.09 0.47 -0.51 4.44 4.44 1u3iA1 PRO 116 HB2 -0.04 -0.21 0.07 -0.04 2.28 2.06 1u3iA1 PRO 116 HB3 -0.04 0.10 0.09 -0.04 2.02 2.12 1u3iA1 PRO 116 HG2 -0.04 0.05 0.11 -0.04 2.03 2.11 1u3iA1 PRO 116 HG3 -0.05 0.10 0.11 -0.04 2.03 2.15 1u3iA1 PRO 116 HD2 -0.06 0.09 0.26 -0.04 3.68 3.92 1u3iA1 PRO 116 HD3 -0.07 0.29 0.21 -0.04 3.65 4.04 1u3iA1 GLN 117 H -0.04 0.19 0.16 -0.55 8.47 8.24 1u3iA1 GLN 117 HA -0.04 0.09 0.56 -0.75 4.36 4.22 1u3iA1 GLN 117 HB2 -0.03 0.03 0.20 -0.04 2.15 2.31 1u3iA1 GLN 117 HB3 -0.02 0.01 0.28 -0.04 2.02 2.25 1u3iA1 GLN 117 HG2 -0.01 0.02 0.09 -0.04 2.40 2.45 1u3iA1 GLN 117 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.37 1u3iA1 GLN 117 HE21 -0.02 0.07 0.01 -0.04 6.97 6.99 1u3iA1 GLN 117 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 1u3iA1 GLU 118 H -0.04 0.37 0.12 -0.55 8.60 8.51 1u3iA1 GLU 118 HA -0.02 0.13 0.48 -0.75 4.29 4.13 1u3iA1 GLU 118 HB2 -0.02 0.03 -0.40 -0.04 2.09 1.65 1u3iA1 GLU 118 HB3 -0.02 -0.02 -0.06 -0.04 1.99 1.85 1u3iA1 GLU 118 HG2 -0.01 0.04 0.14 -0.04 2.34 2.47 1u3iA1 GLU 118 HG3 -0.02 0.02 0.01 -0.04 2.34 2.32 1u3iA1 GLU 119 H -0.04 0.23 0.10 -0.55 8.60 8.35 1u3iA1 GLU 119 HA -0.03 0.12 0.67 -0.75 4.29 4.30 1u3iA1 GLU 119 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 1u3iA1 GLU 119 HB3 -0.05 0.07 0.14 -0.04 1.99 2.10 1u3iA1 GLU 119 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.24 1u3iA1 GLU 119 HG3 -0.03 0.00 0.08 -0.04 2.34 2.35 1u3iA1 LYS 120 H -0.05 0.49 0.12 -0.55 8.42 8.42 1u3iA1 LYS 120 HA -0.08 0.13 0.50 -0.75 4.32 4.12 1u3iA1 LYS 120 HB2 -0.08 0.17 0.06 -0.04 1.87 1.97 1u3iA1 LYS 120 HB3 -0.05 -0.13 0.08 -0.04 1.79 1.65 1u3iA1 LYS 120 HG2 -0.07 -0.09 0.00 -0.04 1.46 1.26 1u3iA1 LYS 120 HG3 -0.11 0.33 0.16 -0.04 1.46 1.81 1u3iA1 LYS 120 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1u3iA1 LYS 120 HD3 -0.04 -0.08 -0.05 -0.04 1.68 1.47 1u3iA1 LYS 120 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1u3iA1 LYS 120 HE3 -0.07 0.03 -0.00 -0.04 2.99 2.91 1u3iA1 GLU 121 H -0.03 0.02 -0.35 -0.55 8.60 7.69 1u3iA1 GLU 121 HA -0.02 0.11 0.47 -0.75 4.29 4.10 1u3iA1 GLU 121 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 1u3iA1 GLU 121 HB3 -0.02 0.15 0.03 -0.04 1.99 2.12 1u3iA1 GLU 121 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.19 1u3iA1 GLU 121 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 1u3iA1 LYS 122 H -0.03 0.22 -0.29 -0.55 8.42 7.77 1u3iA1 LYS 122 HA -0.01 0.05 0.53 -0.75 4.32 4.14 1u3iA1 LYS 122 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 1u3iA1 LYS 122 HB3 -0.03 0.09 0.25 -0.04 1.79 2.07 1u3iA1 LYS 122 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 1u3iA1 LYS 122 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1u3iA1 LYS 122 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1u3iA1 LYS 122 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1u3iA1 LYS 122 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1u3iA1 LYS 122 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1u3iA1 ILE 123 H -0.04 0.70 0.04 -0.55 8.25 8.39 1u3iA1 ILE 123 HA -0.03 0.00 0.47 -0.75 4.18 3.87 1u3iA1 ILE 123 HB -0.07 0.07 0.12 -0.04 1.89 1.97 1u3iA1 ILE 123 HG12 -0.05 -0.07 0.03 -0.04 1.49 1.36 1u3iA1 ILE 123 HG13 -0.05 0.13 0.10 -0.04 1.21 1.35 1u3iA1 ILE 123 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.63 1u3iA1 ILE 123 HD13 -0.08 0.00 -0.02 -0.04 0.88 0.73 1u3iA1 THR 124 H -0.04 0.62 -0.11 -0.55 8.28 8.19 1u3iA1 THR 124 HA -0.05 -0.01 0.36 -0.75 4.39 3.93 1u3iA1 THR 124 HB -0.02 0.06 0.17 -0.04 4.32 4.48 1u3iA1 THR 124 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 1u3iA1 LYS 125 H -0.01 0.48 -0.24 -0.55 8.42 8.09 1u3iA1 LYS 125 HA 0.01 0.01 0.37 -0.75 4.32 3.95 1u3iA1 LYS 125 HB2 0.00 0.14 0.17 -0.04 1.87 2.14 1u3iA1 LYS 125 HB3 -0.00 0.05 0.09 -0.04 1.79 1.89 1u3iA1 LYS 125 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1u3iA1 LYS 125 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1u3iA1 LYS 125 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1u3iA1 LYS 125 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 1u3iA1 LYS 125 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1u3iA1 LYS 125 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1u3iA1 GLU 126 H -0.01 0.46 -0.23 -0.55 8.60 8.27 1u3iA1 GLU 126 HA 0.00 0.01 0.36 -0.75 4.29 3.91 1u3iA1 GLU 126 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1u3iA1 GLU 126 HB3 -0.02 0.11 0.22 -0.04 1.99 2.26 1u3iA1 GLU 126 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1u3iA1 GLU 126 HG3 0.00 -0.07 -0.11 -0.04 2.34 2.12 1u3iA1 ILE 127 H -0.03 0.70 0.01 -0.55 8.25 8.39 1u3iA1 ILE 127 HA -0.01 -0.10 0.47 -0.75 4.18 3.79 1u3iA1 ILE 127 HB -0.03 -0.12 0.06 -0.04 1.89 1.75 1u3iA1 ILE 127 HG12 -0.05 0.18 0.05 -0.04 1.49 1.63 1u3iA1 ILE 127 HG13 -0.08 0.05 -0.06 -0.04 1.21 1.08 1u3iA1 ILE 127 HG23 -0.02 0.05 0.05 -0.04 0.93 0.96 1u3iA1 ILE 127 HD13 -0.04 0.02 -0.20 -0.04 0.88 0.62 1u3iA1 LEU 128 H -0.04 0.66 -0.10 -0.55 8.37 8.34 1u3iA1 LEU 128 HA -0.19 -0.02 0.52 -0.75 4.35 3.90 1u3iA1 LEU 128 HB2 -0.00 0.12 0.06 -0.04 1.64 1.78 1u3iA1 LEU 128 HB3 0.04 -0.04 0.04 -0.04 1.64 1.65 1u3iA1 LEU 128 HG -0.13 0.12 0.06 -0.04 1.64 1.66 1u3iA1 LEU 128 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1u3iA1 LEU 128 HD23 -0.64 -0.03 -0.02 -0.04 0.89 0.15 1u3iA1 ASN 129 H 0.02 0.43 -0.28 -0.55 8.53 8.16 1u3iA1 ASN 129 HA 0.08 0.13 0.87 -0.75 4.76 5.09 1u3iA1 ASN 129 HB2 0.03 0.14 0.10 -0.04 2.88 3.11 1u3iA1 ASN 129 HB3 0.03 -0.08 0.14 -0.04 2.79 2.85 1u3iA1 ASN 129 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.97 1u3iA1 ASN 129 HD22 0.08 0.04 0.04 -0.04 7.74 7.85 1u3iA1 GLY 130 H 0.02 0.12 -0.36 -0.55 8.43 7.66 1u3iA1 GLY 130 HA2 0.03 0.16 0.85 -0.51 4.01 4.54 1u3iA1 GLY 130 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 1u3iA1 LYS 131 H 0.02 0.17 0.23 -0.55 8.42 8.28 1u3iA1 LYS 131 HA 0.03 0.06 0.33 -0.75 4.32 4.00 1u3iA1 LYS 131 HB2 0.03 0.02 0.19 -0.04 1.87 2.07 1u3iA1 LYS 131 HB3 0.04 0.01 -0.05 -0.04 1.79 1.76 1u3iA1 LYS 131 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 1u3iA1 LYS 131 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 1u3iA1 LYS 131 HD2 0.07 0.03 0.01 -0.04 1.69 1.76 1u3iA1 LYS 131 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 1u3iA1 LYS 131 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1u3iA1 LYS 131 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1u3iA1 VAL 132 H -0.02 0.55 0.05 -0.55 8.24 8.26 1u3iA1 VAL 132 HA -0.01 -0.03 0.44 -0.75 4.13 3.78 1u3iA1 VAL 132 HB -0.22 0.19 0.12 -0.04 2.12 2.17 1u3iA1 VAL 132 HG13 -0.63 -0.01 -0.10 -0.04 0.97 0.19 1u3iA1 VAL 132 HG23 -0.09 -0.02 -0.02 -0.04 0.95 0.78 1u3iA1 PRO 133 HA 0.10 -0.00 0.43 -0.51 4.44 4.46 1u3iA1 PRO 133 HB2 0.09 0.07 -0.07 -0.04 2.28 2.33 1u3iA1 PRO 133 HB3 0.15 -0.01 0.05 -0.04 2.02 2.17 1u3iA1 PRO 133 HG2 0.10 0.08 -0.21 -0.04 2.03 1.96 1u3iA1 PRO 133 HG3 0.22 0.15 0.06 -0.04 2.03 2.42 1u3iA1 PRO 133 HD2 0.03 0.16 -0.57 -0.04 3.68 3.27 1u3iA1 PRO 133 HD3 0.01 0.15 -0.02 -0.04 3.65 3.75 1u3iA1 VAL 134 H 0.07 0.35 -0.37 -0.55 8.24 7.73 1u3iA1 VAL 134 HA 0.08 0.02 0.42 -0.75 4.13 3.90 1u3iA1 VAL 134 HB 0.05 0.13 0.19 -0.04 2.12 2.45 1u3iA1 VAL 134 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.86 1u3iA1 VAL 134 HG23 0.05 0.03 0.02 -0.04 0.95 1.01 1u3iA1 LEU 135 H 0.09 0.66 0.02 -0.55 8.37 8.60 1u3iA1 LEU 135 HA 0.07 -0.01 0.49 -0.75 4.35 4.14 1u3iA1 LEU 135 HB2 0.15 0.11 0.16 -0.04 1.64 2.02 1u3iA1 LEU 135 HB3 0.10 -0.05 0.03 -0.04 1.64 1.68 1u3iA1 LEU 135 HG 0.06 0.11 0.07 -0.04 1.64 1.83 1u3iA1 LEU 135 HD13 0.07 -0.03 -0.22 -0.04 0.93 0.71 1u3iA1 LEU 135 HD23 0.04 -0.01 0.02 -0.04 0.89 0.89 1u3iA1 PHE 136 H 0.31 0.68 -0.12 -0.55 8.34 8.67 1u3iA1 PHE 136 HA -0.07 -0.03 0.44 -0.75 4.62 4.20 1u3iA1 PHE 136 HB2 -0.01 0.15 0.16 -0.04 3.15 3.40 1u3iA1 PHE 136 HB3 -0.23 -0.06 -0.04 -0.04 3.06 2.69 1u3iA1 PHE 136 HD2 -0.81 -0.02 -0.04 -0.04 7.28 6.37 1u3iA1 PHE 136 HE2 -0.12 -0.01 -0.07 -0.04 7.38 7.15 1u3iA1 PHE 136 HZ -0.07 -0.01 -0.04 -0.04 7.32 7.16 1u3iA1 ASN 137 H 0.20 0.57 -0.21 -0.55 8.53 8.54 1u3iA1 ASN 137 HA 0.15 -0.01 0.52 -0.75 4.76 4.66 1u3iA1 ASN 137 HB2 0.14 0.09 0.16 -0.04 2.88 3.23 1u3iA1 ASN 137 HB3 0.09 0.14 0.15 -0.04 2.79 3.13 1u3iA1 ASN 137 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.98 1u3iA1 ASN 137 HD22 0.06 0.04 -0.06 -0.04 7.74 7.73 1u3iA1 MET 138 H 0.07 0.43 -0.16 -0.55 8.47 8.26 1u3iA1 MET 138 HA 0.02 0.02 0.47 -0.75 4.52 4.28 1u3iA1 MET 138 HB2 0.02 0.10 0.15 -0.04 2.15 2.37 1u3iA1 MET 138 HB3 0.01 -0.06 0.06 -0.04 2.03 2.00 1u3iA1 MET 138 HG2 0.04 -0.05 0.05 -0.04 2.63 2.62 1u3iA1 MET 138 HG3 0.05 0.33 0.21 -0.04 2.56 3.11 1u3iA1 MET 138 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1u3iA1 ILE 139 H -0.01 0.69 -0.04 -0.55 8.25 8.34 1u3iA1 ILE 139 HA -0.09 -0.02 0.44 -0.75 4.18 3.77 1u3iA1 ILE 139 HB -0.21 0.09 0.16 -0.04 1.89 1.90 1u3iA1 ILE 139 HG12 -0.12 -0.07 -0.01 -0.04 1.49 1.25 1u3iA1 ILE 139 HG13 -0.06 0.11 0.01 -0.04 1.21 1.24 1u3iA1 ILE 139 HG23 -0.25 -0.02 -0.12 -0.04 0.93 0.49 1u3iA1 ILE 139 HD13 -0.16 -0.01 -0.16 -0.04 0.88 0.51 1u3iA1 CYS 140 H -0.02 0.69 -0.14 -0.55 8.50 8.48 1u3iA1 CYS 140 HA -0.03 -0.05 0.42 -0.75 4.58 4.17 1u3iA1 CYS 140 HB2 0.08 0.00 0.14 -0.04 2.97 3.15 1u3iA1 CYS 140 HB3 0.06 0.00 0.19 -0.04 2.97 3.19 1u3iA1 GLU 141 H 0.01 0.53 -0.17 -0.55 8.60 8.43 1u3iA1 GLU 141 HA 0.01 0.01 0.45 -0.75 4.29 4.00 1u3iA1 GLU 141 HB2 0.01 0.12 0.20 -0.04 2.09 2.38 1u3iA1 GLU 141 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1u3iA1 GLU 141 HG2 0.03 0.14 0.08 -0.04 2.34 2.55 1u3iA1 GLU 141 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1u3iA1 SER 142 H -0.03 0.58 -0.11 -0.55 8.46 8.36 1u3iA1 SER 142 HA -0.03 -0.00 0.45 -0.75 4.49 4.16 1u3iA1 SER 142 HB2 -0.08 0.11 0.20 -0.04 3.95 4.14 1u3iA1 SER 142 HB3 -0.08 -0.06 -0.01 -0.04 3.93 3.74 1u3iA1 LEU 143 H -0.06 0.61 -0.07 -0.55 8.37 8.30 1u3iA1 LEU 143 HA -0.05 0.06 0.55 -0.75 4.35 4.16 1u3iA1 LEU 143 HB2 -0.04 0.06 0.12 -0.04 1.64 1.75 1u3iA1 LEU 143 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.55 1u3iA1 LEU 143 HG -0.15 0.18 0.03 -0.04 1.64 1.67 1u3iA1 LEU 143 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1u3iA1 LEU 143 HD23 -0.24 -0.01 -0.04 -0.04 0.89 0.56 1u3iA1 LYS 144 H -0.01 0.52 -0.13 -0.55 8.42 8.26 1u3iA1 LYS 144 HA 0.01 0.03 0.40 -0.75 4.32 4.01 1u3iA1 LYS 144 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 1u3iA1 LYS 144 HB3 0.01 -0.06 0.04 -0.04 1.79 1.75 1u3iA1 LYS 144 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1u3iA1 LYS 144 HG3 0.02 0.17 0.05 -0.04 1.46 1.66 1u3iA1 LYS 144 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1u3iA1 LYS 144 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1u3iA1 LYS 144 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1u3iA1 LYS 144 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.90 1u3iA1 GLY 145 H -0.00 0.29 -0.48 -0.55 8.43 7.69 1u3iA1 GLY 145 HA2 0.01 0.00 0.50 -0.51 4.01 4.01 1u3iA1 GLY 145 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 1u3iA1 SER 146 H 0.00 0.44 -0.36 -0.55 8.46 7.99 1u3iA1 SER 146 HA 0.01 -0.15 0.43 -0.75 4.49 4.03 1u3iA1 SER 146 HB2 0.00 0.19 0.14 -0.04 3.95 4.24 1u3iA1 SER 146 HB3 0.01 0.23 0.07 -0.04 3.93 4.20 1u3iA1 THR 147 H 0.01 -0.09 0.21 -0.55 8.28 7.87 1u3iA1 THR 147 HA 0.01 0.24 0.65 -0.75 4.39 4.54 1u3iA1 THR 147 HB 0.01 0.02 0.15 -0.04 4.32 4.46 1u3iA1 THR 147 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1u3iA1 GLY 148 H 0.02 0.06 -0.32 -0.55 8.43 7.64 1u3iA1 GLY 148 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 1u3iA1 GLY 148 HA3 0.01 -0.19 -0.07 -0.51 4.01 3.25 1u3iA1 LYS 149 H 0.01 0.05 0.03 -0.55 8.42 7.95 1u3iA1 LYS 149 HA 0.02 0.17 0.36 -0.75 4.32 4.11 1u3iA1 LYS 149 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 1u3iA1 LYS 149 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1u3iA1 LYS 149 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1u3iA1 LYS 149 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 1u3iA1 LYS 149 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1u3iA1 LYS 149 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1u3iA1 LYS 149 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1u3iA1 LYS 149 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1u3iA1 LEU 150 H 0.03 0.32 -0.16 -0.55 8.37 8.00 1u3iA1 LEU 150 HA 0.09 0.21 0.75 -0.75 4.35 4.65 1u3iA1 LEU 150 HB2 0.03 0.10 -0.29 -0.04 1.64 1.44 1u3iA1 LEU 150 HB3 0.06 -0.24 0.01 -0.04 1.64 1.43 1u3iA1 LEU 150 HG -0.00 -0.04 -0.32 -0.04 1.64 1.24 1u3iA1 LEU 150 HD13 -0.01 -0.02 -0.41 -0.04 0.93 0.45 1u3iA1 LEU 150 HD23 -0.08 0.08 -0.32 -0.04 0.89 0.52 1u3iA1 ALA 151 H 0.15 0.04 0.04 -0.55 8.40 8.08 1u3iA1 ALA 151 HA -0.01 0.18 0.25 -0.75 4.34 4.01 1u3iA1 ALA 151 HB3 -0.06 -0.03 -0.05 -0.04 1.41 1.23 1u3iA1 VAL 152 H 0.02 0.10 -0.30 -0.55 8.24 7.52 1u3iA1 VAL 152 HA 0.00 0.16 0.73 -0.75 4.13 4.28 1u3iA1 VAL 152 HB 0.01 -0.06 0.05 -0.04 2.12 2.07 1u3iA1 VAL 152 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 1u3iA1 VAL 152 HG23 -0.04 -0.00 -0.36 -0.04 0.95 0.51 1u3iA1 GLY 153 H 0.01 0.07 0.02 -0.55 8.43 8.00 1u3iA1 GLY 153 HA2 0.01 0.05 0.20 -0.51 4.01 3.77 1u3iA1 GLY 153 HA3 0.02 0.05 0.43 -0.51 4.01 3.99 1u3iA1 ASP 154 H 0.01 0.16 0.15 -0.55 8.40 8.17 1u3iA1 ASP 154 HA 0.01 0.03 0.81 -0.75 4.63 4.72 1u3iA1 ASP 154 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 1u3iA1 ASP 154 HB3 0.00 0.10 0.13 -0.04 2.70 2.89 1u3iA1 LYS 155 H 0.01 0.08 -0.02 -0.55 8.42 7.94 1u3iA1 LYS 155 HA 0.01 0.23 0.88 -0.75 4.32 4.68 1u3iA1 LYS 155 HB2 0.02 -0.08 0.06 -0.04 1.87 1.82 1u3iA1 LYS 155 HB3 0.02 0.18 0.07 -0.04 1.79 2.01 1u3iA1 LYS 155 HG2 0.00 0.11 -0.02 -0.04 1.46 1.51 1u3iA1 LYS 155 HG3 0.01 -0.20 -0.13 -0.04 1.46 1.09 1u3iA1 LYS 155 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 1u3iA1 LYS 155 HD3 0.00 0.12 0.03 -0.04 1.68 1.79 1u3iA1 LYS 155 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1u3iA1 LYS 155 HE3 -0.00 -0.10 0.00 -0.04 2.99 2.85 1u3iA1 VAL 156 H 0.01 0.21 0.14 -0.55 8.24 8.04 1u3iA1 VAL 156 HA 0.01 -0.07 0.41 -0.75 4.13 3.72 1u3iA1 VAL 156 HB -0.00 0.08 0.10 -0.04 2.12 2.26 1u3iA1 VAL 156 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1u3iA1 VAL 156 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1u3iA1 THR 157 H 0.02 0.01 0.26 -0.55 8.28 8.02 1u3iA1 THR 157 HA 0.02 0.35 0.95 -0.75 4.39 4.95 1u3iA1 THR 157 HB 0.02 0.03 0.14 -0.04 4.32 4.46 1u3iA1 THR 157 HG23 0.03 0.07 -0.19 -0.04 1.22 1.08 1u3iA1 LEU 158 H 0.01 0.69 0.29 -0.55 8.37 8.82 1u3iA1 LEU 158 HA -0.01 0.10 0.39 -0.75 4.35 4.08 1u3iA1 LEU 158 HB2 0.00 0.11 0.09 -0.04 1.64 1.80 1u3iA1 LEU 158 HB3 0.00 0.00 0.09 -0.04 1.64 1.69 1u3iA1 LEU 158 HG -0.02 -0.07 -0.14 -0.04 1.64 1.36 1u3iA1 LEU 158 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1u3iA1 LEU 158 HD23 0.01 0.02 -0.16 -0.04 0.89 0.71 1u3iA1 ALA 159 H -0.01 0.13 -0.20 -0.55 8.40 7.78 1u3iA1 ALA 159 HA -0.05 0.07 0.37 -0.75 4.34 3.97 1u3iA1 ALA 159 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 1u3iA1 ASP 160 H 0.02 0.18 -0.22 -0.55 8.40 7.84 1u3iA1 ASP 160 HA 0.12 0.06 0.46 -0.75 4.63 4.51 1u3iA1 ASP 160 HB2 0.05 0.19 0.12 -0.04 2.71 3.03 1u3iA1 ASP 160 HB3 0.11 0.07 -0.00 -0.04 2.70 2.83 1u3iA1 LEU 161 H 0.00 0.30 -0.32 -0.55 8.37 7.80 1u3iA1 LEU 161 HA 0.00 0.09 0.30 -0.75 4.35 3.99 1u3iA1 LEU 161 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 1u3iA1 LEU 161 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1u3iA1 LEU 161 HG -0.01 0.10 -0.02 -0.04 1.64 1.67 1u3iA1 LEU 161 HD13 -0.05 -0.01 -0.28 -0.04 0.93 0.55 1u3iA1 LEU 161 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 1u3iA1 VAL 162 H -0.03 0.57 0.04 -0.55 8.24 8.28 1u3iA1 VAL 162 HA -0.04 -0.00 0.46 -0.75 4.13 3.79 1u3iA1 VAL 162 HB -0.05 0.06 0.09 -0.04 2.12 2.19 1u3iA1 VAL 162 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.79 1u3iA1 VAL 162 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 1u3iA1 LEU 163 H -0.05 0.48 -0.37 -0.55 8.37 7.88 1u3iA1 LEU 163 HA -0.10 -0.01 0.35 -0.75 4.35 3.83 1u3iA1 LEU 163 HB2 -0.17 0.03 0.08 -0.04 1.64 1.54 1u3iA1 LEU 163 HB3 -0.12 0.12 0.14 -0.04 1.64 1.73 1u3iA1 LEU 163 HG -0.19 0.01 -0.21 -0.04 1.64 1.21 1u3iA1 LEU 163 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.65 1u3iA1 LEU 163 HD23 -0.58 -0.00 -0.04 -0.04 0.89 0.23 1u3iA1 ILE 164 H 0.01 0.50 -0.10 -0.55 8.25 8.11 1u3iA1 ILE 164 HA -0.02 0.03 0.35 -0.75 4.18 3.79 1u3iA1 ILE 164 HB 0.01 -0.01 0.03 -0.04 1.89 1.87 1u3iA1 ILE 164 HG12 0.02 0.09 0.15 -0.04 1.49 1.71 1u3iA1 ILE 164 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.09 1u3iA1 ILE 164 HG23 0.10 0.03 0.02 -0.04 0.93 1.04 1u3iA1 ILE 164 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1u3iA1 ALA 165 H -0.05 0.48 -0.28 -0.55 8.40 8.01 1u3iA1 ALA 165 HA -0.12 0.03 0.44 -0.75 4.34 3.94 1u3iA1 ALA 165 HB3 -0.10 0.02 0.02 -0.04 1.41 1.31 1u3iA1 VAL 166 H -0.08 0.55 -0.12 -0.55 8.24 8.04 1u3iA1 VAL 166 HA -0.10 0.03 0.56 -0.75 4.13 3.88 1u3iA1 VAL 166 HB -0.02 0.00 0.07 -0.04 2.12 2.13 1u3iA1 VAL 166 HG13 -0.06 0.03 0.11 -0.04 0.97 1.01 1u3iA1 VAL 166 HG23 0.04 0.01 -0.03 -0.04 0.95 0.94 1u3iA1 ILE 167 H -0.07 0.64 -0.05 -0.55 8.25 8.22 1u3iA1 ILE 167 HA 0.05 -0.02 0.48 -0.75 4.18 3.94 1u3iA1 ILE 167 HB -0.04 0.11 0.10 -0.04 1.89 2.03 1u3iA1 ILE 167 HG12 -0.14 0.31 0.06 -0.04 1.49 1.68 1u3iA1 ILE 167 HG13 -0.17 -0.03 -0.03 -0.04 1.21 0.94 1u3iA1 ILE 167 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 1u3iA1 ILE 167 HD13 -0.31 -0.03 -0.03 -0.04 0.88 0.46 1u3iA1 ASP 168 H -0.07 0.54 -0.28 -0.55 8.40 8.04 1u3iA1 ASP 168 HA -0.01 0.02 0.44 -0.75 4.63 4.33 1u3iA1 ASP 168 HB2 -0.15 0.14 0.15 -0.04 2.71 2.81 1u3iA1 ASP 168 HB3 -0.08 -0.05 -0.00 -0.04 2.70 2.53 1u3iA1 HIS 169 H -0.16 0.35 -0.27 -0.55 8.41 7.78 1u3iA1 HIS 169 HA -0.24 0.05 0.57 -0.75 4.63 4.25 1u3iA1 HIS 169 HB2 -0.39 0.12 0.21 -0.04 3.26 3.16 1u3iA1 HIS 169 HB3 -1.23 -0.05 0.00 -0.04 3.20 1.88 1u3iA1 HIS 169 HD2 -0.16 0.02 -0.02 -0.04 6.97 6.77 1u3iA1 HIS 169 HE1 0.11 -0.11 -0.00 -0.04 7.75 7.69 1u3iA1 VAL 170 H 0.01 0.49 -0.09 -0.55 8.24 8.10 1u3iA1 VAL 170 HA -0.03 0.01 0.52 -0.75 4.13 3.88 1u3iA1 VAL 170 HB 0.11 0.11 0.16 -0.04 2.12 2.46 1u3iA1 VAL 170 HG13 -0.42 -0.01 -0.08 -0.04 0.97 0.42 1u3iA1 VAL 170 HG23 0.07 0.03 0.00 -0.04 0.95 1.01 1u3iA1 THR 171 H 0.05 0.58 -0.14 -0.55 8.28 8.23 1u3iA1 THR 171 HA 0.10 0.20 0.33 -0.75 4.39 4.26 1u3iA1 THR 171 HB 0.09 -0.04 0.06 -0.04 4.32 4.39 1u3iA1 THR 171 HG23 0.13 0.01 -0.02 -0.04 1.22 1.30 1u3iA1 ASP 172 H 0.07 0.36 -0.39 -0.55 8.40 7.89 1u3iA1 ASP 172 HA 0.08 0.01 0.54 -0.75 4.63 4.51 1u3iA1 ASP 172 HB2 0.16 0.21 0.18 -0.04 2.71 3.22 1u3iA1 ASP 172 HB3 0.17 -0.04 -0.01 -0.04 2.70 2.78 1u3iA1 LEU 173 H 0.08 0.37 -0.27 -0.55 8.37 8.00 1u3iA1 LEU 173 HA 0.06 0.03 0.50 -0.75 4.35 4.18 1u3iA1 LEU 173 HB2 -0.01 0.16 0.17 -0.04 1.64 1.91 1u3iA1 LEU 173 HB3 -0.00 -0.09 0.04 -0.04 1.64 1.54 1u3iA1 LEU 173 HG 0.24 0.20 0.09 -0.04 1.64 2.13 1u3iA1 LEU 173 HD13 0.06 -0.04 0.02 -0.04 0.93 0.94 1u3iA1 LEU 173 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 1u3iA1 ASP 174 H 0.05 0.47 -0.15 -0.55 8.40 8.22 1u3iA1 ASP 174 HA 0.07 0.08 0.61 -0.75 4.63 4.63 1u3iA1 ASP 174 HB2 0.07 0.12 -0.11 -0.04 2.71 2.75 1u3iA1 ASP 174 HB3 0.10 0.02 0.07 -0.04 2.70 2.85 1u3iA1 LYS 175 H 0.07 0.19 0.06 -0.55 8.42 8.19 1u3iA1 LYS 175 HA 0.09 0.19 0.46 -0.75 4.32 4.30 1u3iA1 LYS 175 HB2 0.06 -0.05 0.11 -0.04 1.87 1.95 1u3iA1 LYS 175 HB3 0.06 -0.02 0.02 -0.04 1.79 1.81 1u3iA1 LYS 175 HG2 0.06 -0.02 0.06 -0.04 1.46 1.51 1u3iA1 LYS 175 HG3 0.06 0.20 0.08 -0.04 1.46 1.75 1u3iA1 LYS 175 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1u3iA1 LYS 175 HD3 0.04 -0.02 0.03 -0.04 1.68 1.70 1u3iA1 LYS 175 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 1u3iA1 LYS 175 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 1u3iA1 GLY 176 H 0.11 0.06 -0.39 -0.55 8.43 7.65 1u3iA1 GLY 176 HA2 0.09 0.13 0.63 -0.51 4.01 4.35 1u3iA1 GLY 176 HA3 0.08 0.04 0.26 -0.51 4.01 3.88 1u3iA1 PHE 177 H 0.25 0.56 -0.30 -0.55 8.34 8.30 1u3iA1 PHE 177 HA 0.07 0.05 0.10 -0.75 4.62 4.08 1u3iA1 PHE 177 HB2 0.03 0.08 0.08 -0.04 3.15 3.30 1u3iA1 PHE 177 HB3 0.06 -0.02 -0.04 -0.04 3.06 3.02 1u3iA1 PHE 177 HD2 -0.03 -0.03 -0.11 -0.04 7.28 7.07 1u3iA1 PHE 177 HE2 -0.70 0.06 -0.02 -0.04 7.38 6.68 1u3iA1 PHE 177 HZ -0.27 0.00 -0.01 -0.04 7.32 7.01 1u3iA1 LEU 178 H 0.24 0.12 -0.28 -0.55 8.37 7.90 1u3iA1 LEU 178 HA 0.31 0.21 0.80 -0.75 4.35 4.92 1u3iA1 LEU 178 HB2 0.25 0.02 -0.04 -0.04 1.64 1.83 1u3iA1 LEU 178 HB3 0.23 0.02 0.05 -0.04 1.64 1.90 1u3iA1 LEU 178 HG 0.43 0.05 -0.21 -0.04 1.64 1.87 1u3iA1 LEU 178 HD13 0.35 -0.02 -0.12 -0.04 0.93 1.11 1u3iA1 LEU 178 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.79 1u3iA1 THR 179 H 0.12 0.32 -0.32 -0.55 8.28 7.85 1u3iA1 THR 179 HA 0.08 -0.02 0.39 -0.75 4.39 4.08 1u3iA1 THR 179 HB 0.04 0.11 0.13 -0.04 4.32 4.56 1u3iA1 THR 179 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1u3iA1 GLY 180 H -0.03 0.13 0.22 -0.55 8.43 8.19 1u3iA1 GLY 180 HA2 -0.04 -0.03 0.34 -0.51 4.01 3.77 1u3iA1 GLY 180 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 1u3iA1 LYS 181 H 0.10 0.45 -0.39 -0.55 8.42 8.03 1u3iA1 LYS 181 HA -0.11 0.12 0.79 -0.75 4.32 4.37 1u3iA1 LYS 181 HB2 -0.03 0.06 -0.21 -0.04 1.87 1.65 1u3iA1 LYS 181 HB3 -0.63 -0.14 0.06 -0.04 1.79 1.03 1u3iA1 LYS 181 HG2 -0.18 -0.00 -0.13 -0.04 1.46 1.11 1u3iA1 LYS 181 HG3 -0.10 0.22 -0.39 -0.04 1.46 1.15 1u3iA1 LYS 181 HD2 -0.42 -0.07 -0.01 -0.04 1.69 1.15 1u3iA1 LYS 181 HD3 -0.20 -0.06 -0.04 -0.04 1.68 1.35 1u3iA1 LYS 181 HE2 -0.11 0.09 -0.10 -0.04 2.99 2.83 1u3iA1 LYS 181 HE3 -0.25 0.33 0.03 -0.04 2.99 3.06 1u3iA1 TYR 182 H -0.39 0.14 0.12 -0.55 8.29 7.60 1u3iA1 TYR 182 HA 0.07 0.02 0.37 -0.75 4.56 4.27 1u3iA1 TYR 182 HB2 0.06 0.16 -0.06 -0.04 3.06 3.18 1u3iA1 TYR 182 HB3 0.03 -0.13 0.15 -0.04 2.98 3.00 1u3iA1 TYR 182 HD2 0.10 0.01 -0.06 -0.04 7.15 7.16 1u3iA1 TYR 182 HE2 -0.20 0.10 -0.02 -0.04 6.85 6.69 1u3iA1 PRO 183 HA 0.24 0.12 0.25 -0.51 4.44 4.55 1u3iA1 PRO 183 HB2 0.07 0.05 -0.04 -0.04 2.28 2.32 1u3iA1 PRO 183 HB3 0.06 0.08 0.03 -0.04 2.02 2.14 1u3iA1 PRO 183 HG2 0.05 0.04 0.05 -0.04 2.03 2.12 1u3iA1 PRO 183 HG3 0.03 0.10 0.01 -0.04 2.03 2.13 1u3iA1 PRO 183 HD2 0.05 0.07 0.15 -0.04 3.68 3.91 1u3iA1 PRO 183 HD3 0.03 0.14 -0.08 -0.04 3.65 3.70 1u3iA1 GLU 184 H 0.10 0.12 -0.21 -0.55 8.60 8.07 1u3iA1 GLU 184 HA 0.06 0.10 0.39 -0.75 4.29 4.10 1u3iA1 GLU 184 HB2 0.05 -0.04 0.03 -0.04 2.09 2.09 1u3iA1 GLU 184 HB3 0.03 0.07 -0.02 -0.04 1.99 2.02 1u3iA1 GLU 184 HG2 0.03 0.10 0.00 -0.04 2.34 2.43 1u3iA1 GLU 184 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1u3iA1 ILE 185 H 0.06 0.25 -0.23 -0.55 8.25 7.78 1u3iA1 ILE 185 HA -0.05 0.06 0.52 -0.75 4.18 3.95 1u3iA1 ILE 185 HB -0.14 0.18 0.13 -0.04 1.89 2.02 1u3iA1 ILE 185 HG12 -0.09 -0.10 -0.01 -0.04 1.49 1.25 1u3iA1 ILE 185 HG13 -0.37 0.00 0.01 -0.04 1.21 0.81 1u3iA1 ILE 185 HG23 -0.22 -0.00 -0.11 -0.04 0.93 0.56 1u3iA1 ILE 185 HD13 -0.34 0.00 -0.07 -0.04 0.88 0.44 1u3iA1 HIS 186 H 0.01 0.42 -0.05 -0.55 8.41 8.25 1u3iA1 HIS 186 HA 0.05 0.03 0.51 -0.75 4.63 4.47 1u3iA1 HIS 186 HB2 0.05 0.09 0.14 -0.04 3.26 3.50 1u3iA1 HIS 186 HB3 0.04 -0.04 0.00 -0.04 3.20 3.16 1u3iA1 HIS 186 HD2 0.10 0.04 -0.19 -0.04 6.97 6.87 1u3iA1 HIS 186 HE1 0.09 -0.07 -0.10 -0.04 7.75 7.62 1u3iA1 LYS 187 H 0.13 0.60 -0.12 -0.55 8.42 8.47 1u3iA1 LYS 187 HA 0.06 0.00 0.37 -0.75 4.32 4.00 1u3iA1 LYS 187 HB2 0.07 0.05 0.09 -0.04 1.87 2.04 1u3iA1 LYS 187 HB3 0.07 0.08 0.08 -0.04 1.79 1.98 1u3iA1 LYS 187 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.42 1u3iA1 LYS 187 HG3 0.03 0.05 -0.14 -0.04 1.46 1.37 1u3iA1 LYS 187 HD2 0.03 -0.08 0.09 -0.04 1.69 1.69 1u3iA1 LYS 187 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 1u3iA1 LYS 187 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1u3iA1 LYS 187 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1u3iA1 HIS 188 H 0.13 0.52 -0.20 -0.55 8.41 8.31 1u3iA1 HIS 188 HA -0.01 0.12 0.46 -0.75 4.63 4.45 1u3iA1 HIS 188 HB2 -0.03 0.07 0.12 -0.04 3.26 3.38 1u3iA1 HIS 188 HB3 -0.05 0.12 0.19 -0.04 3.20 3.42 1u3iA1 HIS 188 HD2 -0.03 0.05 -0.05 -0.04 6.97 6.90 1u3iA1 HIS 188 HE1 -0.05 0.12 0.05 -0.04 7.75 7.83 1u3iA1 ARG 189 H 0.05 0.47 -0.23 -0.55 8.46 8.20 1u3iA1 ARG 189 HA -0.16 -0.03 0.33 -0.75 4.34 3.72 1u3iA1 ARG 189 HB2 0.04 0.01 0.11 -0.04 1.90 2.01 1u3iA1 ARG 189 HB3 0.04 0.14 0.15 -0.04 1.80 2.09 1u3iA1 ARG 189 HG2 0.01 0.01 -0.19 -0.04 1.67 1.45 1u3iA1 ARG 189 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 1u3iA1 ARG 189 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 1u3iA1 ARG 189 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1u3iA1 GLU 190 H 0.01 0.56 -0.10 -0.55 8.60 8.53 1u3iA1 GLU 190 HA -0.01 0.00 0.43 -0.75 4.29 3.96 1u3iA1 GLU 190 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1u3iA1 GLU 190 HB3 0.01 0.11 0.17 -0.04 1.99 2.24 1u3iA1 GLU 190 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.08 1u3iA1 GLU 190 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1u3iA1 ASN 191 H -0.05 0.72 -0.11 -0.55 8.53 8.54 1u3iA1 ASN 191 HA -0.03 -0.01 0.43 -0.75 4.76 4.40 1u3iA1 ASN 191 HB2 -0.08 0.13 0.21 -0.04 2.88 3.09 1u3iA1 ASN 191 HB3 -0.05 -0.09 -0.06 -0.04 2.79 2.55 1u3iA1 ASN 191 HD21 0.01 -0.11 -0.00 -0.04 7.03 6.88 1u3iA1 ASN 191 HD22 0.01 0.42 0.11 -0.04 7.74 8.24 1u3iA1 LEU 192 H -0.22 0.67 -0.12 -0.55 8.37 8.16 1u3iA1 LEU 192 HA -0.11 -0.03 0.38 -0.75 4.35 3.84 1u3iA1 LEU 192 HB2 -0.43 -0.02 0.09 -0.04 1.64 1.24 1u3iA1 LEU 192 HB3 -0.21 0.13 0.15 -0.04 1.64 1.67 1u3iA1 LEU 192 HG -0.06 0.02 -0.25 -0.04 1.64 1.31 1u3iA1 LEU 192 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 1u3iA1 LEU 192 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.70 1u3iA1 LEU 193 H -0.07 0.64 -0.11 -0.55 8.37 8.29 1u3iA1 LEU 193 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 1u3iA1 LEU 193 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 1u3iA1 LEU 193 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1u3iA1 LEU 193 HG -0.03 0.15 0.05 -0.04 1.64 1.78 1u3iA1 LEU 193 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1u3iA1 LEU 193 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1u3iA1 ALA 194 H -0.03 0.52 -0.24 -0.55 8.40 8.10 1u3iA1 ALA 194 HA -0.01 0.02 0.52 -0.75 4.34 4.11 1u3iA1 ALA 194 HB3 -0.01 0.00 0.09 -0.04 1.41 1.44 1u3iA1 SER 195 H -0.03 0.33 -0.38 -0.55 8.46 7.83 1u3iA1 SER 195 HA -0.01 0.04 0.47 -0.75 4.49 4.23 1u3iA1 SER 195 HB2 -0.04 0.05 0.14 -0.04 3.95 4.07 1u3iA1 SER 195 HB3 -0.02 -0.11 0.08 -0.04 3.93 3.84 1u3iA1 SER 196 H -0.02 0.36 -0.29 -0.55 8.46 7.97 1u3iA1 SER 196 HA -0.01 0.22 0.97 -0.75 4.49 4.91 1u3iA1 SER 196 HB2 -0.02 0.05 -0.06 -0.04 3.95 3.88 1u3iA1 SER 196 HB3 -0.02 0.07 0.16 -0.04 3.93 4.09 1u3iA1 PRO 197 HA 0.00 0.12 0.48 -0.51 4.44 4.53 1u3iA1 PRO 197 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 1u3iA1 PRO 197 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1u3iA1 PRO 197 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.07 1u3iA1 PRO 197 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1u3iA1 PRO 197 HD2 -0.01 0.20 0.14 -0.04 3.68 3.97 1u3iA1 PRO 197 HD3 -0.01 0.28 -0.15 -0.04 3.65 3.73 1u3iA1 ARG 198 H 0.00 0.18 -0.21 -0.55 8.46 7.88 1u3iA1 ARG 198 HA 0.02 0.07 0.40 -0.75 4.34 4.07 1u3iA1 ARG 198 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.89 1u3iA1 ARG 198 HB3 -0.01 0.08 -0.14 -0.04 1.80 1.69 1u3iA1 ARG 198 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1u3iA1 ARG 198 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 1u3iA1 ARG 198 HD2 -0.03 0.09 0.04 -0.04 3.22 3.28 1u3iA1 ARG 198 HD3 -0.03 0.06 0.04 -0.04 3.22 3.25 1u3iA1 LEU 199 H 0.01 0.15 -0.22 -0.55 8.37 7.77 1u3iA1 LEU 199 HA 0.09 0.02 0.43 -0.75 4.35 4.15 1u3iA1 LEU 199 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 1u3iA1 LEU 199 HB3 0.01 0.17 0.04 -0.04 1.64 1.82 1u3iA1 LEU 199 HG 0.08 -0.02 -0.10 -0.04 1.64 1.56 1u3iA1 LEU 199 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1u3iA1 LEU 199 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1u3iA1 ALA 200 H 0.02 0.59 -0.05 -0.55 8.40 8.42 1u3iA1 ALA 200 HA 0.02 -0.02 0.44 -0.75 4.34 4.02 1u3iA1 ALA 200 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1u3iA1 LYS 201 H 0.03 0.63 -0.16 -0.55 8.42 8.37 1u3iA1 LYS 201 HA 0.01 0.02 0.42 -0.75 4.32 4.01 1u3iA1 LYS 201 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1u3iA1 LYS 201 HB3 0.04 0.09 0.13 -0.04 1.79 2.01 1u3iA1 LYS 201 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 1u3iA1 LYS 201 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.39 1u3iA1 LYS 201 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1u3iA1 LYS 201 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1u3iA1 LYS 201 HE2 0.04 0.01 -0.17 -0.04 2.99 2.84 1u3iA1 LYS 201 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 1u3iA1 TYR 202 H 0.16 0.57 -0.12 -0.55 8.29 8.34 1u3iA1 TYR 202 HA -0.01 0.01 0.38 -0.75 4.56 4.19 1u3iA1 TYR 202 HB2 0.01 0.02 0.08 -0.04 3.06 3.12 1u3iA1 TYR 202 HB3 -0.00 0.06 0.18 -0.04 2.98 3.18 1u3iA1 TYR 202 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 1u3iA1 TYR 202 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 1u3iA1 LEU 203 H 0.07 0.70 -0.11 -0.55 8.37 8.49 1u3iA1 LEU 203 HA -0.26 -0.02 0.37 -0.75 4.35 3.68 1u3iA1 LEU 203 HB2 0.00 0.12 0.11 -0.04 1.64 1.84 1u3iA1 LEU 203 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1u3iA1 LEU 203 HG 0.17 0.07 0.03 -0.04 1.64 1.87 1u3iA1 LEU 203 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 1u3iA1 LEU 203 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1u3iA1 SER 204 H -0.04 0.45 -0.27 -0.55 8.46 8.04 1u3iA1 SER 204 HA -0.05 0.01 0.43 -0.75 4.49 4.14 1u3iA1 SER 204 HB2 -0.02 -0.10 0.09 -0.04 3.95 3.88 1u3iA1 SER 204 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 1u3iA1 ASN 205 H -0.12 0.35 -0.34 -0.55 8.53 7.87 1u3iA1 ASN 205 HA -0.06 0.11 0.70 -0.75 4.76 4.75 1u3iA1 ASN 205 HB2 -0.06 0.07 0.05 -0.04 2.88 2.90 1u3iA1 ASN 205 HB3 -0.05 -0.10 0.08 -0.04 2.79 2.68 1u3iA1 ASN 205 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.84 1u3iA1 ASN 205 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1u3iA1 ARG 206 H -0.24 0.24 -0.25 -0.55 8.46 7.66 1u3iA1 ARG 206 HA -0.23 -0.02 0.35 -0.75 4.34 3.69 1u3iA1 ARG 206 HB2 -0.61 0.12 0.09 -0.04 1.90 1.46 1u3iA1 ARG 206 HB3 -0.22 0.07 0.06 -0.04 1.80 1.66 1u3iA1 ARG 206 HG2 -0.14 0.15 -0.20 -0.04 1.67 1.44 1u3iA1 ARG 206 HG3 -0.23 -0.06 -0.02 -0.04 1.67 1.32 1u3iA1 ARG 206 HD2 -0.06 -0.12 -0.07 -0.04 3.22 2.92 1u3iA1 ARG 206 HD3 -0.46 -0.02 -0.09 -0.04 3.22 2.61 1u3iA1 PRO 207 HA -0.04 0.05 0.45 -0.51 4.44 4.40 1u3iA1 PRO 207 HB2 -0.02 0.04 -0.08 -0.04 2.28 2.17 1u3iA1 PRO 207 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1u3iA1 PRO 207 HG2 -0.02 -0.05 -0.02 -0.04 2.03 1.89 1u3iA1 PRO 207 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 1u3iA1 PRO 207 HD2 -0.07 0.01 0.15 -0.04 3.68 3.73 1u3iA1 PRO 207 HD3 -0.06 0.20 0.19 -0.04 3.65 3.94 1u3iA1 ALA 208 H -0.02 0.09 0.15 -0.55 8.40 8.07 1u3iA1 ALA 208 HA -0.03 0.09 0.54 -0.75 4.34 4.19 1u3iA1 ALA 208 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1u3iA1 THR 209 H -0.02 0.25 0.20 -0.55 8.28 8.17 1u3iA1 THR 209 HA -0.01 0.23 0.81 -0.75 4.39 4.67 1u3iA1 THR 209 HB -0.21 -0.07 0.12 -0.04 4.32 4.12 1u3iA1 THR 209 HG23 -0.07 0.05 -0.40 -0.04 1.22 0.76 1u3iA1 PRO 210 HA 0.11 0.19 0.45 -0.51 4.44 4.69 1u3iA1 PRO 210 HB2 0.20 0.03 0.04 -0.04 2.28 2.52 1u3iA1 PRO 210 HB3 0.12 0.06 0.09 -0.04 2.02 2.25 1u3iA1 PRO 210 HG2 0.47 -0.03 0.04 -0.04 2.03 2.48 1u3iA1 PRO 210 HG3 0.21 0.05 0.08 -0.04 2.03 2.33 1u3iA1 PRO 210 HD2 0.03 0.16 0.26 -0.04 3.68 4.09 1u3iA1 PRO 210 HD3 0.08 0.20 0.19 -0.04 3.65 4.07 1u3iA1 PHE 211 H -0.08 0.01 -0.26 -0.55 8.34 7.46 1u3iA1 PHE 211 HA 0.25 0.29 0.42 -0.75 4.62 4.83 1u3iA1 PHE 211 HB2 0.22 0.01 0.06 -0.04 3.15 3.40 1u3iA1 PHE 211 HB3 0.13 0.14 -0.16 -0.04 3.06 3.13 1u3iA1 PHE 211 HD2 0.22 -0.02 -0.07 -0.04 7.28 7.36 1u3iA1 PHE 211 HE2 0.26 0.01 -0.12 -0.04 7.38 7.49 1u3iA1 PHE 211 HZ 0.02 -0.06 -0.25 -0.04 7.32 6.99