============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 29 1.000 15.924 -31.197 16.015 -99.200 -91.000 TYR 76 0.840 19.708 -26.521 17.762 -99.200 -91.000 TRP 102 1.040 4.380 -46.598 -7.933 -99.200 -91.000 TRP6 102 1.020 5.755 -46.269 -9.832 -99.200 -91.000 PHE 114 1.000 3.253 -31.278 -0.632 -99.200 -91.000 HIS 148 0.900 15.811 -55.254 -14.211 -99.200 -91.000 TYR 152 0.840 16.589 -44.445 -6.720 -99.200 -91.000 HIS 157 0.900 13.750 -39.083 -14.160 -99.200 -91.000 PHE 162 1.000 8.328 -29.868 -3.893 -99.200 -91.000 PHE 184 1.000 27.178 -46.282 -10.321 -99.200 -91.000 HIS 196 0.900 21.317 -58.718 -5.412 -99.200 -91.000 TYR 197 0.840 28.252 -57.597 -9.981 -99.200 -91.000 TRP 201 1.040 27.669 -62.357 -12.630 -99.200 -91.000 TRP6 201 1.020 26.069 -60.625 -12.851 -99.200 -91.000 PHE 209 1.000 35.782 -50.622 -4.567 -99.200 -91.000 TYR 221 0.840 31.346 -47.831 -5.239 -99.200 -91.000 TYR 233 0.840 28.133 -23.352 -5.323 -99.200 -91.000 TYR 256 0.840 19.188 -34.219 -18.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr3A1 SER 6 HA -0.02 -0.12 0.23 -0.75 4.49 3.82 1xr3A1 SER 6 HB2 -0.04 0.21 0.07 -0.04 3.95 4.15 1xr3A1 SER 6 HB3 -0.02 -0.07 0.08 -0.04 3.93 3.88 1xr3A1 GLU 7 H -0.03 0.04 0.07 -0.55 8.60 8.13 1xr3A1 GLU 7 HA -0.03 0.09 0.42 -0.75 4.29 4.02 1xr3A1 GLU 7 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.01 1xr3A1 GLU 7 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 1xr3A1 GLU 7 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 1xr3A1 GLU 7 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1xr3A1 VAL 8 H -0.03 0.17 0.25 -0.55 8.24 8.08 1xr3A1 VAL 8 HA -0.12 0.17 1.03 -0.75 4.13 4.46 1xr3A1 VAL 8 HB -0.06 0.11 0.03 -0.04 2.12 2.16 1xr3A1 VAL 8 HG13 -0.00 -0.05 0.05 -0.04 0.97 0.93 1xr3A1 VAL 8 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1xr3A1 ALA 9 H -0.03 0.61 0.28 -0.55 8.40 8.72 1xr3A1 ALA 9 HA 0.01 0.27 1.15 -0.75 4.34 5.02 1xr3A1 ALA 9 HB3 0.00 -0.03 -0.10 -0.04 1.41 1.24 1xr3A1 LEU 10 H 0.04 0.69 0.40 -0.55 8.37 8.94 1xr3A1 LEU 10 HA 0.15 0.37 1.06 -0.75 4.35 5.17 1xr3A1 LEU 10 HB2 0.07 0.07 -0.01 -0.04 1.64 1.73 1xr3A1 LEU 10 HB3 0.04 -0.03 0.21 -0.04 1.64 1.82 1xr3A1 LEU 10 HG 0.07 -0.14 -0.32 -0.04 1.64 1.22 1xr3A1 LEU 10 HD13 0.22 0.07 -0.10 -0.04 0.93 1.08 1xr3A1 LEU 10 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 1xr3A1 VAL 11 H 0.08 0.67 0.26 -0.55 8.24 8.71 1xr3A1 VAL 11 HA 0.03 0.24 1.11 -0.75 4.13 4.75 1xr3A1 VAL 11 HB 0.02 -0.04 0.08 -0.04 2.12 2.13 1xr3A1 VAL 11 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1xr3A1 VAL 11 HG23 0.02 0.01 -0.25 -0.04 0.95 0.70 1xr3A1 THR 12 H 0.02 0.45 0.30 -0.55 8.28 8.50 1xr3A1 THR 12 HA 0.02 0.10 0.72 -0.75 4.39 4.48 1xr3A1 THR 12 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1xr3A1 THR 12 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 1xr3A1 GLY 13 H 0.00 0.35 0.25 -0.55 8.43 8.49 1xr3A1 GLY 13 HA2 -0.00 -0.06 0.57 -0.51 4.01 4.01 1xr3A1 GLY 13 HA3 -0.00 -0.03 0.55 -0.51 4.01 4.02 1xr3A1 ALA 14 H -0.01 0.35 0.04 -0.55 8.40 8.23 1xr3A1 ALA 14 HA -0.00 0.06 0.73 -0.75 4.34 4.37 1xr3A1 ALA 14 HB3 -0.01 0.06 -0.15 -0.04 1.41 1.27 1xr3A1 THR 15 H -0.01 0.08 -0.20 -0.55 8.28 7.60 1xr3A1 THR 15 HA -0.02 0.35 0.85 -0.75 4.39 4.82 1xr3A1 THR 15 HB -0.02 0.06 -0.00 -0.04 4.32 4.32 1xr3A1 THR 15 HG23 -0.03 0.01 -0.35 -0.04 1.22 0.81 1xr3A1 SER 16 H -0.01 0.18 -0.15 -0.55 8.46 7.93 1xr3A1 SER 16 HA -0.01 0.19 0.50 -0.75 4.49 4.42 1xr3A1 SER 16 HB2 -0.01 0.17 -0.12 -0.04 3.95 3.96 1xr3A1 SER 16 HB3 -0.01 -0.05 -0.09 -0.04 3.93 3.75 1xr3A1 GLY 17 H -0.00 0.19 0.14 -0.55 8.43 8.21 1xr3A1 GLY 17 HA2 -0.00 0.12 0.38 -0.51 4.01 4.00 1xr3A1 GLY 17 HA3 -0.00 -0.05 0.42 -0.51 4.01 3.87 1xr3A1 ILE 18 H 0.01 0.12 0.18 -0.55 8.25 8.01 1xr3A1 ILE 18 HA 0.01 0.01 0.41 -0.75 4.18 3.86 1xr3A1 ILE 18 HB 0.01 0.04 0.15 -0.04 1.89 2.06 1xr3A1 ILE 18 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 1xr3A1 ILE 18 HG13 0.01 -0.13 0.10 -0.04 1.21 1.15 1xr3A1 ILE 18 HG23 0.01 0.03 -0.15 -0.04 0.93 0.79 1xr3A1 ILE 18 HD13 0.02 0.03 -0.01 -0.04 0.88 0.89 1xr3A1 GLY 19 H 0.01 0.16 0.01 -0.55 8.43 8.06 1xr3A1 GLY 19 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1xr3A1 GLY 19 HA3 0.00 0.28 0.36 -0.51 4.01 4.14 1xr3A1 LEU 20 H -0.00 0.30 -0.45 -0.55 8.37 7.67 1xr3A1 LEU 20 HA -0.00 0.27 0.37 -0.75 4.35 4.22 1xr3A1 LEU 20 HB2 -0.01 -0.16 -0.46 -0.04 1.64 0.97 1xr3A1 LEU 20 HB3 -0.00 0.04 -0.28 -0.04 1.64 1.35 1xr3A1 LEU 20 HG -0.00 0.02 -0.36 -0.04 1.64 1.25 1xr3A1 LEU 20 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1xr3A1 LEU 20 HD23 -0.01 -0.00 -0.22 -0.04 0.89 0.63 1xr3A1 GLU 21 H 0.00 0.40 -0.23 -0.55 8.60 8.23 1xr3A1 GLU 21 HA 0.00 0.08 0.36 -0.75 4.29 3.98 1xr3A1 GLU 21 HB2 0.01 0.01 -0.00 -0.04 2.09 2.06 1xr3A1 GLU 21 HB3 0.01 0.11 -0.00 -0.04 1.99 2.06 1xr3A1 GLU 21 HG2 0.01 -0.24 -0.38 -0.04 2.34 1.69 1xr3A1 GLU 21 HG3 0.01 0.04 -0.27 -0.04 2.34 2.08 1xr3A1 ILE 22 H 0.01 0.55 -0.17 -0.55 8.25 8.09 1xr3A1 ILE 22 HA 0.01 -0.02 0.39 -0.75 4.18 3.81 1xr3A1 ILE 22 HB 0.01 0.12 0.09 -0.04 1.89 2.06 1xr3A1 ILE 22 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 1xr3A1 ILE 22 HG13 0.01 0.02 -0.03 -0.04 1.21 1.16 1xr3A1 ILE 22 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 1xr3A1 ILE 22 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.69 1xr3A1 ALA 23 H 0.00 0.45 -0.25 -0.55 8.40 8.05 1xr3A1 ALA 23 HA 0.00 0.01 0.27 -0.75 4.34 3.87 1xr3A1 ALA 23 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 1xr3A1 ARG 24 H 0.00 0.40 -0.33 -0.55 8.46 7.98 1xr3A1 ARG 24 HA -0.00 0.08 0.36 -0.75 4.34 4.03 1xr3A1 ARG 24 HB2 0.00 0.07 0.17 -0.04 1.90 2.10 1xr3A1 ARG 24 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.69 1xr3A1 ARG 24 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 1xr3A1 ARG 24 HG3 -0.00 0.09 -0.02 -0.04 1.67 1.69 1xr3A1 ARG 24 HD2 0.00 -0.11 -0.12 -0.04 3.22 2.95 1xr3A1 ARG 24 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.12 1xr3A1 ARG 25 H 0.00 0.49 -0.14 -0.55 8.46 8.26 1xr3A1 ARG 25 HA 0.00 0.03 0.41 -0.75 4.34 4.04 1xr3A1 ARG 25 HB2 0.01 -0.05 0.06 -0.04 1.90 1.87 1xr3A1 ARG 25 HB3 0.01 0.07 0.16 -0.04 1.80 1.99 1xr3A1 ARG 25 HG2 0.02 -0.03 -0.18 -0.04 1.67 1.43 1xr3A1 ARG 25 HG3 0.01 0.05 -0.29 -0.04 1.67 1.39 1xr3A1 ARG 25 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1xr3A1 ARG 25 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1xr3A1 LEU 26 H 0.00 0.66 0.01 -0.55 8.37 8.49 1xr3A1 LEU 26 HA -0.00 0.03 0.32 -0.75 4.35 3.93 1xr3A1 LEU 26 HB2 -0.00 0.06 -0.04 -0.04 1.64 1.61 1xr3A1 LEU 26 HB3 -0.01 0.00 -0.12 -0.04 1.64 1.48 1xr3A1 LEU 26 HG 0.00 0.12 -0.05 -0.04 1.64 1.68 1xr3A1 LEU 26 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 1xr3A1 LEU 26 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 1xr3A1 GLY 27 H -0.01 0.40 -0.54 -0.55 8.43 7.73 1xr3A1 GLY 27 HA2 -0.02 0.16 0.42 -0.51 4.01 4.06 1xr3A1 GLY 27 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 1xr3A1 LYS 28 H -0.00 0.32 -0.14 -0.55 8.42 8.04 1xr3A1 LYS 28 HA -0.00 0.09 0.55 -0.75 4.32 4.20 1xr3A1 LYS 28 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 1xr3A1 LYS 28 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 1xr3A1 LYS 28 HG2 0.00 -0.02 -0.13 -0.04 1.46 1.28 1xr3A1 LYS 28 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 1xr3A1 LYS 28 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1xr3A1 LYS 28 HD3 0.00 -0.07 -0.03 -0.04 1.68 1.54 1xr3A1 LYS 28 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1xr3A1 LYS 28 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1xr3A1 GLU 29 H -0.00 0.59 -0.08 -0.55 8.60 8.56 1xr3A1 GLU 29 HA -0.00 -0.02 0.40 -0.75 4.29 3.92 1xr3A1 GLU 29 HB2 -0.01 0.09 0.07 -0.04 2.09 2.20 1xr3A1 GLU 29 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.99 1xr3A1 GLU 29 HG2 0.00 0.12 -0.05 -0.04 2.34 2.37 1xr3A1 GLU 29 HG3 0.00 -0.07 -0.07 -0.04 2.34 2.16 1xr3A1 GLY 30 H -0.01 0.20 -1.04 -0.55 8.43 7.03 1xr3A1 GLY 30 HA2 -0.02 0.07 0.27 -0.51 4.01 3.82 1xr3A1 GLY 30 HA3 -0.02 0.04 0.61 -0.51 4.01 4.13 1xr3A1 LEU 31 H -0.03 0.39 -0.01 -0.55 8.37 8.17 1xr3A1 LEU 31 HA -0.06 0.20 0.66 -0.75 4.35 4.40 1xr3A1 LEU 31 HB2 -0.04 -0.08 -0.16 -0.04 1.64 1.32 1xr3A1 LEU 31 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1xr3A1 LEU 31 HG -0.03 0.01 -0.10 -0.04 1.64 1.47 1xr3A1 LEU 31 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.67 1xr3A1 LEU 31 HD23 -0.03 -0.04 -0.31 -0.04 0.89 0.47 1xr3A1 ARG 32 H -0.15 0.55 0.22 -0.55 8.46 8.52 1xr3A1 ARG 32 HA -0.24 0.30 0.89 -0.75 4.34 4.53 1xr3A1 ARG 32 HB2 -0.49 -0.00 0.17 -0.04 1.90 1.53 1xr3A1 ARG 32 HB3 -1.46 -0.04 0.02 -0.04 1.80 0.27 1xr3A1 ARG 32 HG2 -0.26 -0.04 0.01 -0.04 1.67 1.34 1xr3A1 ARG 32 HG3 -0.18 0.04 -0.13 -0.04 1.67 1.35 1xr3A1 ARG 32 HD2 -0.28 -0.04 0.00 -0.04 3.22 2.87 1xr3A1 ARG 32 HD3 -0.06 -0.05 0.00 -0.04 3.22 3.08 1xr3A1 VAL 33 H -0.07 0.35 0.09 -0.55 8.24 8.06 1xr3A1 VAL 33 HA 0.02 0.17 0.94 -0.75 4.13 4.50 1xr3A1 VAL 33 HB 0.00 -0.06 -0.11 -0.04 2.12 1.92 1xr3A1 VAL 33 HG13 -0.01 0.07 -0.03 -0.04 0.97 0.96 1xr3A1 VAL 33 HG23 0.02 -0.05 -0.30 -0.04 0.95 0.58 1xr3A1 PHE 34 H 0.21 0.76 0.40 -0.55 8.34 9.16 1xr3A1 PHE 34 HA 0.14 0.24 0.87 -0.75 4.62 5.11 1xr3A1 PHE 34 HB2 0.25 0.11 0.01 -0.04 3.15 3.48 1xr3A1 PHE 34 HB3 0.09 -0.08 0.20 -0.04 3.06 3.23 1xr3A1 PHE 34 HD2 0.09 0.00 -0.18 -0.04 7.28 7.15 1xr3A1 PHE 34 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.20 1xr3A1 PHE 34 HZ -0.03 -0.01 -0.18 -0.04 7.32 7.06 1xr3A1 VAL 35 H -0.28 0.51 0.37 -0.55 8.24 8.29 1xr3A1 VAL 35 HA 0.01 0.30 1.09 -0.75 4.13 4.78 1xr3A1 VAL 35 HB -0.04 -0.19 0.10 -0.04 2.12 1.95 1xr3A1 VAL 35 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.81 1xr3A1 VAL 35 HG23 -0.12 0.03 -0.15 -0.04 0.95 0.67 1xr3A1 CYS 36 H -0.01 0.28 0.37 -0.55 8.50 8.59 1xr3A1 CYS 36 HA -0.05 0.24 0.57 -0.75 4.58 4.59 1xr3A1 CYS 36 HB2 0.03 0.24 0.13 -0.04 2.97 3.33 1xr3A1 CYS 36 HB3 0.06 0.09 -0.24 -0.04 2.97 2.84 1xr3A1 ALA 37 H -0.01 0.47 0.27 -0.55 8.40 8.59 1xr3A1 ALA 37 HA -0.01 0.03 0.56 -0.75 4.34 4.18 1xr3A1 ALA 37 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1xr3A1 ARG 38 H -0.01 0.10 0.19 -0.55 8.46 8.19 1xr3A1 ARG 38 HA -0.00 0.09 0.56 -0.75 4.34 4.23 1xr3A1 ARG 38 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.98 1xr3A1 ARG 38 HB3 -0.00 0.06 0.02 -0.04 1.80 1.84 1xr3A1 ARG 38 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1xr3A1 ARG 38 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 1xr3A1 ARG 38 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 1xr3A1 ARG 38 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 1xr3A1 GLY 39 H -0.01 0.01 0.06 -0.55 8.43 7.95 1xr3A1 GLY 39 HA2 -0.01 0.11 0.49 -0.51 4.01 4.10 1xr3A1 GLY 39 HA3 -0.01 0.00 0.32 -0.51 4.01 3.82 1xr3A1 GLU 40 H -0.01 0.21 0.23 -0.55 8.60 8.48 1xr3A1 GLU 40 HA -0.02 0.14 0.44 -0.75 4.29 4.10 1xr3A1 GLU 40 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 1xr3A1 GLU 40 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 1xr3A1 GLU 40 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.15 1xr3A1 GLU 40 HG3 -0.01 0.02 0.07 -0.04 2.34 2.37 1xr3A1 GLU 41 H -0.01 0.07 -0.02 -0.55 8.60 8.10 1xr3A1 GLU 41 HA -0.01 0.19 0.52 -0.75 4.29 4.24 1xr3A1 GLU 41 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.07 1xr3A1 GLU 41 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.96 1xr3A1 GLU 41 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1xr3A1 GLU 41 HG3 -0.01 0.05 0.02 -0.04 2.34 2.37 1xr3A1 GLY 42 H -0.01 0.03 -0.23 -0.55 8.43 7.68 1xr3A1 GLY 42 HA2 -0.01 0.12 0.37 -0.51 4.01 3.98 1xr3A1 GLY 42 HA3 -0.01 0.03 0.23 -0.51 4.01 3.74 1xr3A1 LEU 43 H -0.02 0.21 -0.48 -0.55 8.37 7.53 1xr3A1 LEU 43 HA -0.04 0.02 0.24 -0.75 4.35 3.82 1xr3A1 LEU 43 HB2 -0.03 0.03 -0.05 -0.04 1.64 1.55 1xr3A1 LEU 43 HB3 -0.03 0.18 0.04 -0.04 1.64 1.79 1xr3A1 LEU 43 HG -0.05 -0.10 -0.26 -0.04 1.64 1.19 1xr3A1 LEU 43 HD13 -0.07 0.07 -0.32 -0.04 0.93 0.57 1xr3A1 LEU 43 HD23 -0.10 -0.03 -0.32 -0.04 0.89 0.40 1xr3A1 ARG 44 H -0.02 0.33 -0.26 -0.55 8.46 7.96 1xr3A1 ARG 44 HA -0.03 0.07 0.35 -0.75 4.34 3.98 1xr3A1 ARG 44 HB2 -0.02 0.06 0.17 -0.04 1.90 2.08 1xr3A1 ARG 44 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 1xr3A1 ARG 44 HG2 -0.01 0.00 -0.08 -0.04 1.67 1.54 1xr3A1 ARG 44 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1xr3A1 ARG 44 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.18 1xr3A1 ARG 44 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1xr3A1 THR 45 H -0.02 0.55 -0.11 -0.55 8.28 8.15 1xr3A1 THR 45 HA -0.01 0.04 0.38 -0.75 4.39 4.05 1xr3A1 THR 45 HB -0.01 0.01 0.14 -0.04 4.32 4.42 1xr3A1 THR 45 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1xr3A1 THR 46 H -0.02 0.66 -0.09 -0.55 8.28 8.28 1xr3A1 THR 46 HA -0.01 -0.01 0.36 -0.75 4.39 3.97 1xr3A1 THR 46 HB -0.03 0.04 0.09 -0.04 4.32 4.37 1xr3A1 THR 46 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.03 1xr3A1 LEU 47 H -0.03 0.58 -0.16 -0.55 8.37 8.21 1xr3A1 LEU 47 HA -0.03 0.02 0.25 -0.75 4.35 3.84 1xr3A1 LEU 47 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 1xr3A1 LEU 47 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.53 1xr3A1 LEU 47 HG -0.07 0.10 -0.05 -0.04 1.64 1.58 1xr3A1 LEU 47 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.70 1xr3A1 LEU 47 HD23 -0.10 0.00 -0.35 -0.04 0.89 0.41 1xr3A1 LYS 48 H -0.02 0.38 -0.35 -0.55 8.42 7.88 1xr3A1 LYS 48 HA -0.01 0.03 0.39 -0.75 4.32 3.98 1xr3A1 LYS 48 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 1xr3A1 LYS 48 HB3 -0.01 0.10 0.18 -0.04 1.79 2.02 1xr3A1 LYS 48 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.21 1xr3A1 LYS 48 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 1xr3A1 LYS 48 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1xr3A1 LYS 48 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1xr3A1 LYS 48 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.93 1xr3A1 LYS 48 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1xr3A1 GLU 49 H -0.01 0.45 -0.01 -0.55 8.60 8.48 1xr3A1 GLU 49 HA -0.00 0.03 0.32 -0.75 4.29 3.88 1xr3A1 GLU 49 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.02 1xr3A1 GLU 49 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.04 1xr3A1 GLU 49 HG2 -0.01 0.11 0.12 -0.04 2.34 2.52 1xr3A1 GLU 49 HG3 -0.01 0.10 -0.33 -0.04 2.34 2.06 1xr3A1 LEU 50 H -0.01 0.58 -0.23 -0.55 8.37 8.17 1xr3A1 LEU 50 HA -0.00 -0.01 0.30 -0.75 4.35 3.89 1xr3A1 LEU 50 HB2 -0.01 0.07 0.04 -0.04 1.64 1.70 1xr3A1 LEU 50 HB3 -0.00 0.01 -0.14 -0.04 1.64 1.47 1xr3A1 LEU 50 HG -0.01 -0.00 -0.07 -0.04 1.64 1.51 1xr3A1 LEU 50 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.66 1xr3A1 LEU 50 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.67 1xr3A1 ARG 51 H 0.00 0.58 -0.11 -0.55 8.46 8.38 1xr3A1 ARG 51 HA 0.01 0.30 0.55 -0.75 4.34 4.45 1xr3A1 ARG 51 HB2 0.00 0.11 0.24 -0.04 1.90 2.22 1xr3A1 ARG 51 HB3 0.01 -0.10 0.05 -0.04 1.80 1.72 1xr3A1 ARG 51 HG2 0.03 -0.01 0.14 -0.04 1.67 1.79 1xr3A1 ARG 51 HG3 0.02 -0.04 0.11 -0.04 1.67 1.71 1xr3A1 ARG 51 HD2 0.00 0.02 -0.08 -0.04 3.22 3.11 1xr3A1 ARG 51 HD3 0.01 -0.09 0.02 -0.04 3.22 3.12 1xr3A1 GLU 52 H 0.00 0.71 -0.07 -0.55 8.60 8.69 1xr3A1 GLU 52 HA 0.00 0.06 0.65 -0.75 4.29 4.25 1xr3A1 GLU 52 HB2 0.00 -0.07 0.19 -0.04 2.09 2.17 1xr3A1 GLU 52 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 1xr3A1 GLU 52 HG2 -0.00 0.32 -0.04 -0.04 2.34 2.57 1xr3A1 GLU 52 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 1xr3A1 ALA 53 H 0.00 0.22 -0.85 -0.55 8.40 7.23 1xr3A1 ALA 53 HA 0.00 0.02 0.60 -0.75 4.34 4.20 1xr3A1 ALA 53 HB3 0.00 0.07 0.05 -0.04 1.41 1.49 1xr3A1 GLY 54 H 0.00 0.29 0.18 -0.55 8.43 8.36 1xr3A1 GLY 54 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1xr3A1 GLY 54 HA3 0.00 0.07 0.56 -0.51 4.01 4.13 1xr3A1 VAL 55 H 0.00 0.31 -0.16 -0.55 8.24 7.84 1xr3A1 VAL 55 HA -0.00 0.19 0.56 -0.75 4.13 4.12 1xr3A1 VAL 55 HB 0.00 -0.03 -0.13 -0.04 2.12 1.92 1xr3A1 VAL 55 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.71 1xr3A1 VAL 55 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 1xr3A1 GLU 56 H -0.01 0.30 0.19 -0.55 8.60 8.52 1xr3A1 GLU 56 HA 0.05 0.05 0.63 -0.75 4.29 4.27 1xr3A1 GLU 56 HB2 -0.02 0.08 0.18 -0.04 2.09 2.28 1xr3A1 GLU 56 HB3 -0.08 -0.04 0.22 -0.04 1.99 2.04 1xr3A1 GLU 56 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 1xr3A1 GLU 56 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1xr3A1 ALA 57 H 0.08 0.25 0.16 -0.55 8.40 8.34 1xr3A1 ALA 57 HA 0.15 0.35 1.00 -0.75 4.34 5.09 1xr3A1 ALA 57 HB3 0.02 -0.04 -0.10 -0.04 1.41 1.26 1xr3A1 ASP 58 H 0.10 0.56 0.42 -0.55 8.40 8.94 1xr3A1 ASP 58 HA -0.05 0.08 0.58 -0.75 4.63 4.49 1xr3A1 ASP 58 HB2 0.13 0.11 -0.27 -0.04 2.71 2.64 1xr3A1 ASP 58 HB3 0.26 -0.01 -0.06 -0.04 2.70 2.85 1xr3A1 GLY 59 H -0.37 0.30 0.21 -0.55 8.43 8.02 1xr3A1 GLY 59 HA2 -1.71 0.12 0.46 -0.51 4.01 2.37 1xr3A1 GLY 59 HA3 -0.49 0.00 0.50 -0.51 4.01 3.51 1xr3A1 ARG 60 H -0.24 0.49 0.30 -0.55 8.46 8.46 1xr3A1 ARG 60 HA -0.06 0.07 0.72 -0.75 4.34 4.32 1xr3A1 ARG 60 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 1xr3A1 ARG 60 HB3 0.10 0.05 -0.15 -0.04 1.80 1.76 1xr3A1 ARG 60 HG2 0.29 -0.02 0.02 -0.04 1.67 1.92 1xr3A1 ARG 60 HG3 0.08 0.15 -0.23 -0.04 1.67 1.63 1xr3A1 ARG 60 HD2 0.15 0.01 -0.04 -0.04 3.22 3.31 1xr3A1 ARG 60 HD3 0.11 -0.00 -0.16 -0.04 3.22 3.13 1xr3A1 THR 61 H -0.01 0.09 0.13 -0.55 8.28 7.94 1xr3A1 THR 61 HA -0.02 0.04 0.46 -0.75 4.39 4.12 1xr3A1 THR 61 HB -0.00 0.02 0.11 -0.04 4.32 4.41 1xr3A1 THR 61 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 1xr3A1 CYS 62 H 0.00 0.53 0.16 -0.55 8.50 8.65 1xr3A1 CYS 62 HA 0.01 0.01 0.35 -0.75 4.58 4.20 1xr3A1 CYS 62 HB2 0.03 0.31 0.07 -0.04 2.97 3.34 1xr3A1 CYS 62 HB3 0.03 -0.09 -0.11 -0.04 2.97 2.76 1xr3A1 ASP 63 H 0.00 0.20 0.08 -0.55 8.40 8.14 1xr3A1 ASP 63 HA -0.00 0.05 0.67 -0.75 4.63 4.60 1xr3A1 ASP 63 HB2 0.00 0.06 0.10 -0.04 2.71 2.84 1xr3A1 ASP 63 HB3 0.00 -0.00 0.15 -0.04 2.70 2.81 1xr3A1 VAL 64 H -0.00 0.17 0.12 -0.55 8.24 7.98 1xr3A1 VAL 64 HA -0.01 0.13 0.29 -0.75 4.13 3.79 1xr3A1 VAL 64 HB -0.01 -0.08 0.10 -0.04 2.12 2.10 1xr3A1 VAL 64 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.85 1xr3A1 VAL 64 HG23 -0.02 0.03 0.04 -0.04 0.95 0.97 1xr3A1 ARG 65 H -0.00 -0.08 -0.70 -0.55 8.46 7.13 1xr3A1 ARG 65 HA -0.00 0.29 0.60 -0.75 4.34 4.47 1xr3A1 ARG 65 HB2 -0.00 -0.08 -0.06 -0.04 1.90 1.72 1xr3A1 ARG 65 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 1xr3A1 ARG 65 HG2 -0.01 0.08 -0.24 -0.04 1.67 1.45 1xr3A1 ARG 65 HG3 -0.01 -0.07 -0.18 -0.04 1.67 1.38 1xr3A1 ARG 65 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1xr3A1 ARG 65 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.15 1xr3A1 SER 66 H -0.00 0.47 -0.24 -0.55 8.46 8.14 1xr3A1 SER 66 HA 0.00 0.21 1.02 -0.75 4.49 4.97 1xr3A1 SER 66 HB2 0.00 0.04 -0.02 -0.04 3.95 3.94 1xr3A1 SER 66 HB3 0.00 0.10 0.19 -0.04 3.93 4.18 1xr3A1 VAL 67 H 0.00 0.23 0.13 -0.55 8.24 8.05 1xr3A1 VAL 67 HA -0.02 0.10 0.33 -0.75 4.13 3.80 1xr3A1 VAL 67 HB 0.00 0.02 0.13 -0.04 2.12 2.23 1xr3A1 VAL 67 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1xr3A1 VAL 67 HG23 0.01 0.02 0.05 -0.04 0.95 1.00 1xr3A1 PRO 68 HA -0.00 0.13 0.47 -0.51 4.44 4.53 1xr3A1 PRO 68 HB2 0.00 0.07 -0.03 -0.04 2.28 2.28 1xr3A1 PRO 68 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 1xr3A1 PRO 68 HG2 0.00 -0.05 0.01 -0.04 2.03 1.95 1xr3A1 PRO 68 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 1xr3A1 PRO 68 HD2 0.00 -0.08 0.06 -0.04 3.68 3.62 1xr3A1 PRO 68 HD3 0.00 0.18 0.12 -0.04 3.65 3.92 1xr3A1 GLU 69 H -0.00 0.08 -0.33 -0.55 8.60 7.81 1xr3A1 GLU 69 HA 0.01 0.12 0.48 -0.75 4.29 4.14 1xr3A1 GLU 69 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 1xr3A1 GLU 69 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1xr3A1 GLU 69 HG2 0.01 0.10 0.01 -0.04 2.34 2.41 1xr3A1 GLU 69 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 1xr3A1 ILE 70 H -0.01 0.64 -0.09 -0.55 8.25 8.24 1xr3A1 ILE 70 HA -0.00 -0.00 0.37 -0.75 4.18 3.79 1xr3A1 ILE 70 HB -0.03 0.09 0.13 -0.04 1.89 2.04 1xr3A1 ILE 70 HG12 -0.02 -0.09 -0.06 -0.04 1.49 1.29 1xr3A1 ILE 70 HG13 -0.01 0.12 -0.01 -0.04 1.21 1.26 1xr3A1 ILE 70 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.61 1xr3A1 ILE 70 HD13 -0.04 0.04 -0.21 -0.04 0.88 0.63 1xr3A1 GLU 71 H -0.02 0.57 -0.11 -0.55 8.60 8.50 1xr3A1 GLU 71 HA -0.02 0.01 0.37 -0.75 4.29 3.89 1xr3A1 GLU 71 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 1xr3A1 GLU 71 HB3 -0.01 0.12 0.16 -0.04 1.99 2.22 1xr3A1 GLU 71 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.12 1xr3A1 GLU 71 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1xr3A1 ALA 72 H -0.00 0.43 -0.25 -0.55 8.40 8.03 1xr3A1 ALA 72 HA -0.01 0.03 0.43 -0.75 4.34 4.03 1xr3A1 ALA 72 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1xr3A1 LEU 73 H 0.02 0.44 -0.30 -0.55 8.37 7.98 1xr3A1 LEU 73 HA 0.10 0.02 0.41 -0.75 4.35 4.12 1xr3A1 LEU 73 HB2 0.05 -0.02 0.10 -0.04 1.64 1.74 1xr3A1 LEU 73 HB3 0.03 0.18 0.24 -0.04 1.64 2.05 1xr3A1 LEU 73 HG 0.10 0.03 -0.29 -0.04 1.64 1.44 1xr3A1 LEU 73 HD13 0.25 0.01 -0.07 -0.04 0.93 1.08 1xr3A1 LEU 73 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 1xr3A1 VAL 74 H -0.01 0.57 -0.02 -0.55 8.24 8.23 1xr3A1 VAL 74 HA -0.06 0.02 0.31 -0.75 4.13 3.64 1xr3A1 VAL 74 HB -0.03 0.06 0.05 -0.04 2.12 2.16 1xr3A1 VAL 74 HG13 -0.04 0.03 -0.26 -0.04 0.97 0.66 1xr3A1 VAL 74 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.82 1xr3A1 ALA 75 H -0.04 0.53 -0.19 -0.55 8.40 8.15 1xr3A1 ALA 75 HA -0.06 0.04 0.33 -0.75 4.34 3.90 1xr3A1 ALA 75 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 1xr3A1 ALA 76 H -0.06 0.49 -0.34 -0.55 8.40 7.94 1xr3A1 ALA 76 HA -0.09 -0.00 0.39 -0.75 4.34 3.88 1xr3A1 ALA 76 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 1xr3A1 VAL 77 H -0.36 0.43 -0.17 -0.55 8.24 7.59 1xr3A1 VAL 77 HA -1.10 -0.01 0.36 -0.75 4.13 2.62 1xr3A1 VAL 77 HB -0.21 0.08 0.07 -0.04 2.12 2.02 1xr3A1 VAL 77 HG13 -0.15 0.01 -0.11 -0.04 0.97 0.69 1xr3A1 VAL 77 HG23 -0.46 0.05 -0.00 -0.04 0.95 0.49 1xr3A1 VAL 78 H -0.16 0.50 -0.09 -0.55 8.24 7.93 1xr3A1 VAL 78 HA -0.07 0.15 0.13 -0.75 4.13 3.59 1xr3A1 VAL 78 HB -0.07 0.06 0.05 -0.04 2.12 2.12 1xr3A1 VAL 78 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1xr3A1 VAL 78 HG23 -0.06 0.08 -0.04 -0.04 0.95 0.90 1xr3A1 GLU 79 H -0.14 0.33 -0.45 -0.55 8.60 7.80 1xr3A1 GLU 79 HA -0.06 0.10 0.58 -0.75 4.29 4.15 1xr3A1 GLU 79 HB2 -0.08 0.17 0.11 -0.04 2.09 2.24 1xr3A1 GLU 79 HB3 -0.08 -0.02 -0.05 -0.04 1.99 1.80 1xr3A1 GLU 79 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1xr3A1 GLU 79 HG3 -0.04 -0.08 -0.01 -0.04 2.34 2.17 1xr3A1 ARG 80 H -0.23 0.42 -0.05 -0.55 8.46 8.05 1xr3A1 ARG 80 HA -0.18 0.06 0.67 -0.75 4.34 4.13 1xr3A1 ARG 80 HB2 -0.18 -0.09 0.07 -0.04 1.90 1.67 1xr3A1 ARG 80 HB3 -0.45 0.04 0.12 -0.04 1.80 1.47 1xr3A1 ARG 80 HG2 -0.33 -0.12 -0.08 -0.04 1.67 1.09 1xr3A1 ARG 80 HG3 -1.38 0.08 -0.27 -0.04 1.67 0.06 1xr3A1 ARG 80 HD2 -0.22 0.07 0.12 -0.04 3.22 3.15 1xr3A1 ARG 80 HD3 -0.13 -0.08 0.02 -0.04 3.22 2.99 1xr3A1 TYR 81 H -0.10 0.54 0.06 -0.55 8.29 8.24 1xr3A1 TYR 81 HA -0.01 0.16 0.93 -0.75 4.56 4.89 1xr3A1 TYR 81 HB2 -0.06 0.03 0.00 -0.04 3.06 2.99 1xr3A1 TYR 81 HB3 -0.01 0.02 -0.01 -0.04 2.98 2.94 1xr3A1 TYR 81 HD2 0.05 0.02 -0.04 -0.04 7.15 7.13 1xr3A1 TYR 81 HE2 0.18 -0.06 -0.22 -0.04 6.85 6.71 1xr3A1 GLY 82 H -0.00 0.12 0.13 -0.55 8.43 8.14 1xr3A1 GLY 82 HA2 -0.01 0.14 0.41 -0.51 4.01 4.04 1xr3A1 GLY 82 HA3 0.02 0.19 0.92 -0.51 4.01 4.63 1xr3A1 PRO 83 HA -0.02 0.10 0.45 -0.51 4.44 4.45 1xr3A1 PRO 83 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.22 1xr3A1 PRO 83 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1xr3A1 PRO 83 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 1xr3A1 PRO 83 HG3 -0.01 0.00 0.10 -0.04 2.03 2.08 1xr3A1 PRO 83 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 1xr3A1 PRO 83 HD3 -0.01 0.08 0.24 -0.04 3.65 3.92 1xr3A1 VAL 84 H -0.02 0.45 0.29 -0.55 8.24 8.41 1xr3A1 VAL 84 HA -0.00 0.12 0.60 -0.75 4.13 4.08 1xr3A1 VAL 84 HB -0.01 -0.03 0.07 -0.04 2.12 2.12 1xr3A1 VAL 84 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.65 1xr3A1 VAL 84 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.88 1xr3A1 ASP 85 H -0.01 0.43 0.33 -0.55 8.40 8.61 1xr3A1 ASP 85 HA -0.01 0.19 0.82 -0.75 4.63 4.87 1xr3A1 ASP 85 HB2 -0.02 0.09 0.24 -0.04 2.71 2.98 1xr3A1 ASP 85 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1xr3A1 VAL 86 H -0.01 0.46 0.37 -0.55 8.24 8.51 1xr3A1 VAL 86 HA -0.01 0.47 1.16 -0.75 4.13 5.00 1xr3A1 VAL 86 HB -0.01 -0.08 0.07 -0.04 2.12 2.06 1xr3A1 VAL 86 HG13 -0.00 -0.03 -0.25 -0.04 0.97 0.64 1xr3A1 VAL 86 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1xr3A1 LEU 87 H 0.01 0.79 0.45 -0.55 8.37 9.07 1xr3A1 LEU 87 HA 0.02 0.16 1.07 -0.75 4.35 4.85 1xr3A1 LEU 87 HB2 0.01 0.06 -0.07 -0.04 1.64 1.60 1xr3A1 LEU 87 HB3 0.02 -0.01 0.18 -0.04 1.64 1.79 1xr3A1 LEU 87 HG 0.01 0.02 -0.08 -0.04 1.64 1.54 1xr3A1 LEU 87 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.69 1xr3A1 LEU 87 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1xr3A1 VAL 88 H 0.02 0.71 0.29 -0.55 8.24 8.72 1xr3A1 VAL 88 HA 0.02 0.38 1.09 -0.75 4.13 4.87 1xr3A1 VAL 88 HB 0.02 -0.06 0.19 -0.04 2.12 2.23 1xr3A1 VAL 88 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1xr3A1 VAL 88 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 1xr3A1 ASN 89 H 0.02 0.47 0.17 -0.55 8.53 8.64 1xr3A1 ASN 89 HA 0.01 -0.06 0.66 -0.75 4.76 4.62 1xr3A1 ASN 89 HB2 0.02 -0.02 0.26 -0.04 2.88 3.10 1xr3A1 ASN 89 HB3 -0.01 0.05 0.05 -0.04 2.79 2.84 1xr3A1 ASN 89 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.90 1xr3A1 ASN 89 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.63 1xr3A1 ASN 90 H 0.01 0.04 0.35 -0.55 8.53 8.38 1xr3A1 ASN 90 HA 0.01 0.15 0.96 -0.75 4.76 5.12 1xr3A1 ASN 90 HB2 0.01 -0.02 -0.07 -0.04 2.88 2.76 1xr3A1 ASN 90 HB3 0.01 0.41 0.22 -0.04 2.79 3.38 1xr3A1 ASN 90 HD21 0.01 -0.35 0.14 -0.04 7.03 6.79 1xr3A1 ASN 90 HD22 0.00 0.45 0.11 -0.04 7.74 8.27 1xr3A1 ALA 91 H 0.00 0.04 0.03 -0.55 8.40 7.93 1xr3A1 ALA 91 HA 0.00 -0.07 0.44 -0.75 4.34 3.96 1xr3A1 ALA 91 HB3 -0.00 -0.04 -0.01 -0.04 1.41 1.32 1xr3A1 GLY 92 H 0.01 0.06 0.34 -0.55 8.43 8.29 1xr3A1 GLY 92 HA2 -0.00 0.21 0.74 -0.51 4.01 4.45 1xr3A1 GLY 92 HA3 0.02 0.10 0.35 -0.51 4.01 3.98 1xr3A1 ARG 93 H 0.06 0.28 0.12 -0.55 8.46 8.37 1xr3A1 ARG 93 HA 0.02 0.07 0.71 -0.75 4.34 4.39 1xr3A1 ARG 93 HB2 0.00 0.06 -0.23 -0.04 1.90 1.70 1xr3A1 ARG 93 HB3 0.00 -0.05 -0.07 -0.04 1.80 1.65 1xr3A1 ARG 93 HG2 -0.00 0.11 0.02 -0.04 1.67 1.76 1xr3A1 ARG 93 HG3 -0.00 -0.08 -0.01 -0.04 1.67 1.53 1xr3A1 ARG 93 HD2 -0.01 -0.07 -0.16 -0.04 3.22 2.93 1xr3A1 ARG 93 HD3 0.00 -0.06 -0.16 -0.04 3.22 2.96 1xr3A1 PRO 94 HA -0.12 0.11 0.57 -0.51 4.44 4.50 1xr3A1 PRO 94 HB2 -0.19 0.01 0.07 -0.04 2.28 2.13 1xr3A1 PRO 94 HB3 -0.27 0.02 0.10 -0.04 2.02 1.84 1xr3A1 PRO 94 HG2 -0.06 0.04 -0.01 -0.04 2.03 1.96 1xr3A1 PRO 94 HG3 -0.08 0.00 0.06 -0.04 2.03 1.97 1xr3A1 PRO 94 HD2 -0.02 0.11 0.24 -0.04 3.68 3.97 1xr3A1 PRO 94 HD3 -0.02 0.11 0.13 -0.04 3.65 3.83 1xr3A1 GLY 95 H -0.13 0.16 0.11 -0.55 8.43 8.03 1xr3A1 GLY 95 HA2 -0.02 0.02 0.40 -0.51 4.01 3.90 1xr3A1 GLY 95 HA3 0.00 0.12 0.46 -0.51 4.01 4.08 1xr3A1 GLY 96 H 0.00 0.23 0.17 -0.55 8.43 8.29 1xr3A1 GLY 96 HA2 0.08 -0.03 0.42 -0.51 4.01 3.97 1xr3A1 GLY 96 HA3 0.05 0.36 0.54 -0.51 4.01 4.46 1xr3A1 GLY 97 H 0.12 0.47 0.28 -0.55 8.43 8.76 1xr3A1 GLY 97 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 1xr3A1 GLY 97 HA3 0.03 0.18 0.81 -0.51 4.01 4.52 1xr3A1 ALA 98 H 0.02 0.20 0.14 -0.55 8.40 8.22 1xr3A1 ALA 98 HA 0.27 0.08 0.64 -0.75 4.34 4.58 1xr3A1 ALA 98 HB3 0.06 0.04 0.14 -0.04 1.41 1.60 1xr3A1 THR 99 H 0.12 0.18 0.24 -0.55 8.28 8.27 1xr3A1 THR 99 HA 0.11 0.07 0.32 -0.75 4.39 4.13 1xr3A1 THR 99 HB 0.05 0.05 0.09 -0.04 4.32 4.47 1xr3A1 THR 99 HG23 0.06 0.03 0.01 -0.04 1.22 1.27 1xr3A1 ALA 100 H 0.05 0.02 -0.25 -0.55 8.40 7.68 1xr3A1 ALA 100 HA 0.00 0.17 0.48 -0.75 4.34 4.23 1xr3A1 ALA 100 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1xr3A1 GLU 101 H 0.04 0.25 -0.38 -0.55 8.60 7.96 1xr3A1 GLU 101 HA 0.01 0.25 0.86 -0.75 4.29 4.66 1xr3A1 GLU 101 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 1xr3A1 GLU 101 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1xr3A1 GLU 101 HG2 0.03 -0.16 -0.11 -0.04 2.34 2.06 1xr3A1 GLU 101 HG3 0.01 0.00 -0.01 -0.04 2.34 2.31 1xr3A1 LEU 102 H 0.05 0.15 -0.18 -0.55 8.37 7.85 1xr3A1 LEU 102 HA 0.06 -0.03 0.33 -0.75 4.35 3.96 1xr3A1 LEU 102 HB2 0.11 0.02 -0.01 -0.04 1.64 1.72 1xr3A1 LEU 102 HB3 0.11 0.06 -0.04 -0.04 1.64 1.73 1xr3A1 LEU 102 HG 0.14 -0.04 -0.07 -0.04 1.64 1.63 1xr3A1 LEU 102 HD13 0.12 -0.00 -0.29 -0.04 0.93 0.71 1xr3A1 LEU 102 HD23 0.34 -0.02 -0.13 -0.04 0.89 1.04 1xr3A1 ALA 103 H 0.06 0.08 0.19 -0.55 8.40 8.18 1xr3A1 ALA 103 HA 0.04 0.20 0.56 -0.75 4.34 4.38 1xr3A1 ALA 103 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 1xr3A1 ASP 104 H 0.04 0.26 0.21 -0.55 8.40 8.36 1xr3A1 ASP 104 HA 0.08 0.11 0.36 -0.75 4.63 4.43 1xr3A1 ASP 104 HB2 0.01 0.10 0.16 -0.04 2.71 2.93 1xr3A1 ASP 104 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 1xr3A1 GLU 105 H 0.06 0.09 -0.26 -0.55 8.60 7.95 1xr3A1 GLU 105 HA 0.08 0.13 0.48 -0.75 4.29 4.22 1xr3A1 GLU 105 HB2 0.04 0.05 0.06 -0.04 2.09 2.20 1xr3A1 GLU 105 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1xr3A1 GLU 105 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 1xr3A1 GLU 105 HG3 0.03 -0.01 -0.13 -0.04 2.34 2.19 1xr3A1 LEU 106 H 0.10 0.29 -0.26 -0.55 8.37 7.95 1xr3A1 LEU 106 HA 0.05 0.09 0.54 -0.75 4.35 4.27 1xr3A1 LEU 106 HB2 0.06 -0.02 0.13 -0.04 1.64 1.76 1xr3A1 LEU 106 HB3 0.11 0.11 0.13 -0.04 1.64 1.95 1xr3A1 LEU 106 HG 0.06 -0.02 -0.22 -0.04 1.64 1.42 1xr3A1 LEU 106 HD13 0.02 0.00 0.09 -0.04 0.93 1.00 1xr3A1 LEU 106 HD23 0.05 -0.03 0.04 -0.04 0.89 0.90 1xr3A1 TRP 107 H 0.27 0.48 -0.11 -0.55 7.97 8.06 1xr3A1 TRP 107 HA 0.02 -0.02 0.32 -0.75 4.62 4.20 1xr3A1 TRP 107 HB2 0.02 -0.01 0.01 -0.04 3.23 3.20 1xr3A1 TRP 107 HB3 0.01 0.15 0.10 -0.04 3.23 3.45 1xr3A1 TRP 107 HD1 0.01 0.04 -0.33 -0.04 7.22 6.90 1xr3A1 TRP 107 HE1 0.00 0.03 -0.07 -0.04 10.20 10.12 1xr3A1 TRP 107 HE3 0.02 -0.03 -0.05 -0.04 7.59 7.49 1xr3A1 TRP 107 HZ2 -0.00 0.05 -0.04 -0.04 7.44 7.40 1xr3A1 TRP 107 HZ3 0.02 -0.10 -0.27 -0.04 7.13 6.74 1xr3A1 TRP 107 HH2 -0.00 0.04 -0.07 -0.04 7.19 7.12 1xr3A1 LEU 108 H 0.23 0.40 -0.25 -0.55 8.37 8.21 1xr3A1 LEU 108 HA 0.12 0.06 0.41 -0.75 4.35 4.19 1xr3A1 LEU 108 HB2 0.09 0.03 0.08 -0.04 1.64 1.81 1xr3A1 LEU 108 HB3 0.09 -0.01 0.01 -0.04 1.64 1.69 1xr3A1 LEU 108 HG 0.21 0.33 0.11 -0.04 1.64 2.26 1xr3A1 LEU 108 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1xr3A1 LEU 108 HD23 0.25 -0.01 -0.03 -0.04 0.89 1.07 1xr3A1 ASP 109 H 0.03 0.41 -0.27 -0.55 8.40 8.02 1xr3A1 ASP 109 HA -0.01 0.04 0.41 -0.75 4.63 4.31 1xr3A1 ASP 109 HB2 0.01 0.12 0.18 -0.04 2.71 2.98 1xr3A1 ASP 109 HB3 -0.00 0.05 0.17 -0.04 2.70 2.87 1xr3A1 VAL 110 H -0.07 0.59 -0.07 -0.55 8.24 8.14 1xr3A1 VAL 110 HA -0.06 0.04 0.36 -0.75 4.13 3.72 1xr3A1 VAL 110 HB -0.24 0.06 0.06 -0.04 2.12 1.96 1xr3A1 VAL 110 HG13 -0.12 0.00 -0.29 -0.04 0.97 0.52 1xr3A1 VAL 110 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.84 1xr3A1 VAL 111 H -0.31 0.52 -0.19 -0.55 8.24 7.72 1xr3A1 VAL 111 HA -0.23 0.00 0.44 -0.75 4.13 3.58 1xr3A1 VAL 111 HB -0.18 0.10 0.13 -0.04 2.12 2.13 1xr3A1 VAL 111 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 1xr3A1 VAL 111 HG23 -0.74 0.04 0.06 -0.04 0.95 0.26 1xr3A1 GLU 112 H -0.07 0.56 -0.25 -0.55 8.60 8.29 1xr3A1 GLU 112 HA -0.03 -0.03 0.49 -0.75 4.29 3.97 1xr3A1 GLU 112 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 1xr3A1 GLU 112 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 1xr3A1 GLU 112 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 1xr3A1 GLU 112 HG3 0.01 -0.04 0.10 -0.04 2.34 2.37 1xr3A1 THR 113 H -0.05 0.47 -0.23 -0.55 8.28 7.92 1xr3A1 THR 113 HA -0.03 0.04 0.51 -0.75 4.39 4.17 1xr3A1 THR 113 HB -0.03 0.07 0.12 -0.04 4.32 4.44 1xr3A1 THR 113 HG23 -0.01 -0.02 -0.28 -0.04 1.22 0.86 1xr3A1 ASN 114 H -0.07 0.63 0.13 -0.55 8.53 8.67 1xr3A1 ASN 114 HA -0.05 0.18 0.57 -0.75 4.76 4.70 1xr3A1 ASN 114 HB2 -0.13 0.01 0.10 -0.04 2.88 2.82 1xr3A1 ASN 114 HB3 -0.12 0.02 -0.04 -0.04 2.79 2.62 1xr3A1 ASN 114 HD21 0.12 0.54 0.22 -0.04 7.03 7.86 1xr3A1 ASN 114 HD22 -0.14 -0.05 0.05 -0.04 7.74 7.56 1xr3A1 LEU 115 H -0.09 0.31 0.03 -0.55 8.37 8.07 1xr3A1 LEU 115 HA -0.09 0.21 0.81 -0.75 4.35 4.53 1xr3A1 LEU 115 HB2 -0.10 -0.07 0.17 -0.04 1.64 1.59 1xr3A1 LEU 115 HB3 -0.08 0.02 0.15 -0.04 1.64 1.69 1xr3A1 LEU 115 HG -0.05 0.10 -0.05 -0.04 1.64 1.60 1xr3A1 LEU 115 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1xr3A1 LEU 115 HD23 -0.09 -0.00 -0.13 -0.04 0.89 0.63 1xr3A1 THR 116 H -0.06 0.53 0.17 -0.55 8.28 8.37 1xr3A1 THR 116 HA 0.00 0.04 0.43 -0.75 4.39 4.11 1xr3A1 THR 116 HB -0.00 0.13 0.21 -0.04 4.32 4.62 1xr3A1 THR 116 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.24 1xr3A1 GLY 117 H -0.04 0.21 -0.45 -0.55 8.43 7.61 1xr3A1 GLY 117 HA2 -0.03 0.11 0.43 -0.51 4.01 4.01 1xr3A1 GLY 117 HA3 -0.03 0.15 0.26 -0.51 4.01 3.88 1xr3A1 VAL 118 H -0.09 0.26 -0.53 -0.55 8.24 7.33 1xr3A1 VAL 118 HA -0.07 -0.02 0.37 -0.75 4.13 3.66 1xr3A1 VAL 118 HB -0.22 0.17 0.11 -0.04 2.12 2.14 1xr3A1 VAL 118 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1xr3A1 VAL 118 HG23 -0.06 0.01 0.04 -0.04 0.95 0.91 1xr3A1 PHE 119 H -0.17 0.37 -0.16 -0.55 8.34 7.83 1xr3A1 PHE 119 HA -0.67 0.06 0.44 -0.75 4.62 3.69 1xr3A1 PHE 119 HB2 -0.55 0.02 0.09 -0.04 3.15 2.66 1xr3A1 PHE 119 HB3 -0.24 0.09 0.19 -0.04 3.06 3.06 1xr3A1 PHE 119 HD2 0.05 0.02 -0.00 -0.04 7.28 7.31 1xr3A1 PHE 119 HE2 0.06 0.00 -0.04 -0.04 7.38 7.36 1xr3A1 PHE 119 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 1xr3A1 ARG 120 H -0.08 0.67 -0.08 -0.55 8.46 8.42 1xr3A1 ARG 120 HA -0.55 0.00 0.37 -0.75 4.34 3.41 1xr3A1 ARG 120 HB2 -0.07 0.17 0.13 -0.04 1.90 2.09 1xr3A1 ARG 120 HB3 -0.10 -0.08 -0.07 -0.04 1.80 1.51 1xr3A1 ARG 120 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.51 1xr3A1 ARG 120 HG3 0.10 0.03 0.03 -0.04 1.67 1.79 1xr3A1 ARG 120 HD2 0.03 0.09 -0.15 -0.04 3.22 3.14 1xr3A1 ARG 120 HD3 -0.00 -0.09 -0.16 -0.04 3.22 2.92 1xr3A1 VAL 121 H -0.11 0.58 -0.18 -0.55 8.24 7.97 1xr3A1 VAL 121 HA -0.07 0.05 0.57 -0.75 4.13 3.92 1xr3A1 VAL 121 HB -0.04 0.08 0.08 -0.04 2.12 2.20 1xr3A1 VAL 121 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1xr3A1 VAL 121 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 1xr3A1 THR 122 H -0.08 0.56 -0.11 -0.55 8.28 8.10 1xr3A1 THR 122 HA 0.01 0.04 0.39 -0.75 4.39 4.08 1xr3A1 THR 122 HB 0.14 0.00 -0.01 -0.04 4.32 4.41 1xr3A1 THR 122 HG23 0.11 0.03 0.02 -0.04 1.22 1.33 1xr3A1 LYS 123 H -0.20 0.62 -0.11 -0.55 8.42 8.19 1xr3A1 LYS 123 HA -0.04 0.06 0.38 -0.75 4.32 3.96 1xr3A1 LYS 123 HB2 -0.44 0.04 0.09 -0.04 1.87 1.52 1xr3A1 LYS 123 HB3 -0.46 0.07 0.10 -0.04 1.79 1.46 1xr3A1 LYS 123 HG2 -0.12 -0.04 -0.26 -0.04 1.46 1.00 1xr3A1 LYS 123 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.36 1xr3A1 LYS 123 HD2 -0.23 0.00 -0.04 -0.04 1.69 1.38 1xr3A1 LYS 123 HD3 -0.40 0.00 -0.04 -0.04 1.68 1.20 1xr3A1 LYS 123 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1xr3A1 LYS 123 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1xr3A1 GLN 124 H -0.13 0.36 -0.39 -0.55 8.47 7.76 1xr3A1 GLN 124 HA -0.06 -0.03 0.47 -0.75 4.36 3.99 1xr3A1 GLN 124 HB2 -0.09 0.20 0.15 -0.04 2.15 2.37 1xr3A1 GLN 124 HB3 -0.06 0.12 0.06 -0.04 2.02 2.11 1xr3A1 GLN 124 HG2 -0.04 -0.03 -0.17 -0.04 2.40 2.13 1xr3A1 GLN 124 HG3 -0.04 -0.03 -0.04 -0.04 2.39 2.24 1xr3A1 GLN 124 HE21 -0.03 0.01 0.05 -0.04 6.97 6.96 1xr3A1 GLN 124 HE22 -0.03 0.01 0.07 -0.04 7.69 7.70 1xr3A1 VAL 125 H -0.04 0.50 -0.23 -0.55 8.24 7.92 1xr3A1 VAL 125 HA -0.02 0.01 0.54 -0.75 4.13 3.90 1xr3A1 VAL 125 HB -0.00 0.09 0.09 -0.04 2.12 2.26 1xr3A1 VAL 125 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 1xr3A1 VAL 125 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.92 1xr3A1 LEU 126 H -0.02 0.36 -0.37 -0.55 8.37 7.80 1xr3A1 LEU 126 HA -0.00 0.01 0.55 -0.75 4.35 4.15 1xr3A1 LEU 126 HB2 -0.00 0.11 0.16 -0.04 1.64 1.87 1xr3A1 LEU 126 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 1xr3A1 LEU 126 HG 0.02 0.17 -0.04 -0.04 1.64 1.75 1xr3A1 LEU 126 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 1xr3A1 LEU 126 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1xr3A1 LYS 127 H -0.02 0.35 -0.10 -0.55 8.42 8.10 1xr3A1 LYS 127 HA -0.01 0.17 0.73 -0.75 4.32 4.46 1xr3A1 LYS 127 HB2 -0.02 -0.05 0.24 -0.04 1.87 1.99 1xr3A1 LYS 127 HB3 -0.01 0.01 0.05 -0.04 1.79 1.79 1xr3A1 LYS 127 HG2 -0.01 0.07 0.02 -0.04 1.46 1.51 1xr3A1 LYS 127 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1xr3A1 LYS 127 HD2 -0.00 0.05 -0.12 -0.04 1.69 1.57 1xr3A1 LYS 127 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 1xr3A1 LYS 127 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1xr3A1 LYS 127 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1xr3A1 ALA 128 H -0.02 0.17 0.17 -0.55 8.40 8.17 1xr3A1 ALA 128 HA -0.02 0.10 0.44 -0.75 4.34 4.10 1xr3A1 ALA 128 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1xr3A1 GLY 129 H -0.02 0.27 -0.25 -0.55 8.43 7.88 1xr3A1 GLY 129 HA2 -0.03 0.04 0.42 -0.51 4.01 3.93 1xr3A1 GLY 129 HA3 -0.02 0.03 0.40 -0.51 4.01 3.91 1xr3A1 GLY 130 H -0.02 0.25 -0.78 -0.55 8.43 7.33 1xr3A1 GLY 130 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 1xr3A1 GLY 130 HA3 -0.01 0.10 0.46 -0.51 4.01 4.05 1xr3A1 MET 131 H -0.01 0.29 -0.20 -0.55 8.47 8.00 1xr3A1 MET 131 HA -0.01 0.22 0.49 -0.75 4.52 4.47 1xr3A1 MET 131 HB2 -0.01 0.08 0.04 -0.04 2.15 2.22 1xr3A1 MET 131 HB3 -0.00 -0.19 0.08 -0.04 2.03 1.88 1xr3A1 MET 131 HG2 -0.00 -0.09 -0.23 -0.04 2.63 2.26 1xr3A1 MET 131 HG3 -0.01 0.35 0.16 -0.04 2.56 3.02 1xr3A1 MET 131 HE3 0.01 -0.04 -0.24 -0.04 2.10 1.79 1xr3A1 LEU 132 H -0.00 0.29 0.19 -0.55 8.37 8.30 1xr3A1 LEU 132 HA -0.00 0.07 0.32 -0.75 4.35 3.99 1xr3A1 LEU 132 HB2 -0.00 -0.09 0.16 -0.04 1.64 1.66 1xr3A1 LEU 132 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 1xr3A1 LEU 132 HG 0.00 -0.08 -0.05 -0.04 1.64 1.47 1xr3A1 LEU 132 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1xr3A1 LEU 132 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1xr3A1 GLU 133 H -0.01 0.10 -0.37 -0.55 8.60 7.78 1xr3A1 GLU 133 HA -0.00 0.12 0.64 -0.75 4.29 4.28 1xr3A1 GLU 133 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 1xr3A1 GLU 133 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1xr3A1 GLU 133 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.21 1xr3A1 GLU 133 HG3 -0.01 0.15 -0.05 -0.04 2.34 2.39 1xr3A1 ARG 134 H -0.01 0.44 -0.09 -0.55 8.46 8.25 1xr3A1 ARG 134 HA -0.01 -0.03 0.52 -0.75 4.34 4.08 1xr3A1 ARG 134 HB2 -0.01 -0.03 0.18 -0.04 1.90 2.01 1xr3A1 ARG 134 HB3 -0.01 0.19 0.24 -0.04 1.80 2.18 1xr3A1 ARG 134 HG2 -0.01 -0.05 0.09 -0.04 1.67 1.67 1xr3A1 ARG 134 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.62 1xr3A1 ARG 134 HD2 -0.01 0.13 -0.05 -0.04 3.22 3.25 1xr3A1 ARG 134 HD3 -0.01 -0.09 -0.06 -0.04 3.22 3.02 1xr3A1 GLY 135 H -0.01 0.24 -0.53 -0.55 8.43 7.58 1xr3A1 GLY 135 HA2 -0.01 0.01 0.26 -0.51 4.01 3.77 1xr3A1 GLY 135 HA3 -0.01 0.05 0.46 -0.51 4.01 4.00 1xr3A1 THR 136 H -0.01 0.12 -0.39 -0.55 8.28 7.45 1xr3A1 THR 136 HA -0.01 0.26 0.66 -0.75 4.39 4.55 1xr3A1 THR 136 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 1xr3A1 THR 136 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1xr3A1 GLY 137 H -0.02 0.35 0.24 -0.55 8.43 8.46 1xr3A1 GLY 137 HA2 -0.01 0.08 0.47 -0.51 4.01 4.03 1xr3A1 GLY 137 HA3 -0.01 0.11 0.73 -0.51 4.01 4.32 1xr3A1 ARG 138 H -0.01 0.85 0.46 -0.55 8.46 9.20 1xr3A1 ARG 138 HA -0.02 0.15 1.00 -0.75 4.34 4.72 1xr3A1 ARG 138 HB2 -0.03 0.05 -0.06 -0.04 1.90 1.82 1xr3A1 ARG 138 HB3 -0.02 -0.16 0.10 -0.04 1.80 1.67 1xr3A1 ARG 138 HG2 -0.05 -0.15 -0.17 -0.04 1.67 1.27 1xr3A1 ARG 138 HG3 -0.04 -0.05 0.05 -0.04 1.67 1.59 1xr3A1 ARG 138 HD2 -0.06 0.15 0.07 -0.04 3.22 3.34 1xr3A1 ARG 138 HD3 -0.08 0.41 0.11 -0.04 3.22 3.62 1xr3A1 ILE 139 H -0.01 0.52 0.22 -0.55 8.25 8.43 1xr3A1 ILE 139 HA 0.01 0.24 1.08 -0.75 4.18 4.75 1xr3A1 ILE 139 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 1xr3A1 ILE 139 HG12 0.05 -0.08 -0.14 -0.04 1.49 1.27 1xr3A1 ILE 139 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.03 1xr3A1 ILE 139 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 1xr3A1 ILE 139 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.85 1xr3A1 VAL 140 H 0.01 0.63 0.37 -0.55 8.24 8.70 1xr3A1 VAL 140 HA 0.01 0.29 1.02 -0.75 4.13 4.70 1xr3A1 VAL 140 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 1xr3A1 VAL 140 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1xr3A1 VAL 140 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 1xr3A1 ASN 141 H 0.03 0.63 0.46 -0.55 8.53 9.11 1xr3A1 ASN 141 HA 0.02 0.15 1.08 -0.75 4.76 5.26 1xr3A1 ASN 141 HB2 0.05 -0.05 0.10 -0.04 2.88 2.94 1xr3A1 ASN 141 HB3 0.04 0.04 0.00 -0.04 2.79 2.83 1xr3A1 ASN 141 HD21 0.20 0.02 -0.11 -0.04 7.03 7.09 1xr3A1 ASN 141 HD22 0.12 -0.02 -0.08 -0.04 7.74 7.73 1xr3A1 ILE 142 H 0.01 0.75 0.29 -0.55 8.25 8.75 1xr3A1 ILE 142 HA 0.00 0.09 0.77 -0.75 4.18 4.28 1xr3A1 ILE 142 HB 0.00 0.07 0.33 -0.04 1.89 2.26 1xr3A1 ILE 142 HG12 0.01 0.21 -0.03 -0.04 1.49 1.63 1xr3A1 ILE 142 HG13 0.01 -0.13 -0.01 -0.04 1.21 1.04 1xr3A1 ILE 142 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xr3A1 ILE 142 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.63 1xr3A1 ALA 143 H -0.02 0.40 0.17 -0.55 8.40 8.40 1xr3A1 ALA 143 HA -0.06 0.15 0.68 -0.75 4.34 4.36 1xr3A1 ALA 143 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 1xr3A1 SER 144 H -0.08 0.30 0.17 -0.55 8.46 8.30 1xr3A1 SER 144 HA -0.01 0.19 0.38 -0.75 4.49 4.29 1xr3A1 SER 144 HB2 0.03 0.36 0.29 -0.04 3.95 4.59 1xr3A1 SER 144 HB3 -0.13 -0.05 -0.34 -0.04 3.93 3.38 1xr3A1 THR 145 H -0.01 0.45 0.15 -0.55 8.28 8.32 1xr3A1 THR 145 HA -0.08 0.16 0.55 -0.75 4.39 4.26 1xr3A1 THR 145 HB -0.00 0.04 -0.01 -0.04 4.32 4.30 1xr3A1 THR 145 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1xr3A1 GLY 146 H 0.01 0.06 -0.19 -0.55 8.43 7.76 1xr3A1 GLY 146 HA2 0.07 0.23 0.43 -0.51 4.01 4.23 1xr3A1 GLY 146 HA3 0.10 -0.00 0.22 -0.51 4.01 3.81 1xr3A1 GLY 147 H -0.15 0.17 -0.93 -0.55 8.43 6.97 1xr3A1 GLY 147 HA2 -0.33 0.15 0.57 -0.51 4.01 3.89 1xr3A1 GLY 147 HA3 -0.25 0.01 0.02 -0.51 4.01 3.29 1xr3A1 LYS 148 H -0.26 0.09 -0.36 -0.55 8.42 7.34 1xr3A1 LYS 148 HA -0.27 0.18 0.78 -0.75 4.32 4.26 1xr3A1 LYS 148 HB2 -0.26 -0.03 0.07 -0.04 1.87 1.61 1xr3A1 LYS 148 HB3 -0.53 -0.03 0.02 -0.04 1.79 1.21 1xr3A1 LYS 148 HG2 -0.30 0.06 0.02 -0.04 1.46 1.19 1xr3A1 LYS 148 HG3 -0.26 -0.05 -0.30 -0.04 1.46 0.81 1xr3A1 LYS 148 HD2 -0.36 -0.11 -0.04 -0.04 1.69 1.14 1xr3A1 LYS 148 HD3 -0.99 0.04 0.02 -0.04 1.68 0.71 1xr3A1 LYS 148 HE2 -0.22 -0.03 0.02 -0.04 2.99 2.72 1xr3A1 LYS 148 HE3 -0.18 -0.09 -0.12 -0.04 2.99 2.57 1xr3A1 GLN 149 H -0.02 0.33 0.18 -0.55 8.47 8.42 1xr3A1 GLN 149 HA 0.19 0.18 0.89 -0.75 4.36 4.88 1xr3A1 GLN 149 HB2 0.07 0.00 -0.05 -0.04 2.15 2.13 1xr3A1 GLN 149 HB3 0.10 0.00 0.11 -0.04 2.02 2.19 1xr3A1 GLN 149 HG2 0.11 0.03 -0.11 -0.04 2.40 2.39 1xr3A1 GLN 149 HG3 -0.00 -0.03 -0.00 -0.04 2.39 2.31 1xr3A1 GLN 149 HE21 0.05 0.41 0.09 -0.04 6.97 7.47 1xr3A1 GLN 149 HE22 0.06 -0.16 0.07 -0.04 7.69 7.62 1xr3A1 GLY 150 H 0.12 0.13 0.12 -0.55 8.43 8.26 1xr3A1 GLY 150 HA2 0.14 0.15 0.65 -0.51 4.01 4.43 1xr3A1 GLY 150 HA3 0.08 0.00 0.27 -0.51 4.01 3.85 1xr3A1 VAL 151 H 0.10 0.19 0.10 -0.55 8.24 8.08 1xr3A1 VAL 151 HA 0.06 0.22 0.97 -0.75 4.13 4.64 1xr3A1 VAL 151 HB 0.13 -0.06 0.13 -0.04 2.12 2.29 1xr3A1 VAL 151 HG13 0.03 0.04 -0.10 -0.04 0.97 0.91 1xr3A1 VAL 151 HG23 0.11 0.04 -0.15 -0.04 0.95 0.91 1xr3A1 VAL 152 H 0.03 0.22 0.05 -0.55 8.24 7.99 1xr3A1 VAL 152 HA -0.07 -0.04 0.38 -0.75 4.13 3.65 1xr3A1 VAL 152 HB -0.01 0.05 0.08 -0.04 2.12 2.20 1xr3A1 VAL 152 HG13 -0.49 0.00 -0.07 -0.04 0.97 0.36 1xr3A1 VAL 152 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 1xr3A1 HIS 153 H -0.18 0.09 0.24 -0.55 8.41 8.03 1xr3A1 HIS 153 HA 0.06 0.19 0.51 -0.75 4.63 4.64 1xr3A1 HIS 153 HB2 0.05 0.28 0.06 -0.04 3.26 3.62 1xr3A1 HIS 153 HB3 0.04 -0.15 0.25 -0.04 3.20 3.30 1xr3A1 HIS 153 HD2 0.05 0.05 -0.12 -0.04 6.97 6.91 1xr3A1 HIS 153 HE1 0.06 0.07 -0.03 -0.04 7.75 7.80 1xr3A1 ALA 154 H 0.09 0.24 -0.14 -0.55 8.40 8.04 1xr3A1 ALA 154 HA 0.10 0.19 0.81 -0.75 4.34 4.69 1xr3A1 ALA 154 HB3 0.10 0.05 0.02 -0.04 1.41 1.54 1xr3A1 ALA 155 H 0.14 0.10 0.06 -0.55 8.40 8.15 1xr3A1 ALA 155 HA 0.13 0.09 0.45 -0.75 4.34 4.26 1xr3A1 ALA 155 HB3 0.24 0.02 0.11 -0.04 1.41 1.74 1xr3A1 PRO 156 HA -0.90 0.09 0.46 -0.51 4.44 3.58 1xr3A1 PRO 156 HB2 -0.32 0.07 -0.06 -0.04 2.28 1.92 1xr3A1 PRO 156 HB3 -0.31 0.02 0.06 -0.04 2.02 1.74 1xr3A1 PRO 156 HG2 0.04 0.24 -0.11 -0.04 2.03 2.16 1xr3A1 PRO 156 HG3 0.13 0.01 -0.17 -0.04 2.03 1.95 1xr3A1 PRO 156 HD2 0.17 -0.04 0.03 -0.04 3.68 3.79 1xr3A1 PRO 156 HD3 0.37 0.13 0.03 -0.04 3.65 4.14 1xr3A1 TYR 157 H 0.10 0.19 -0.30 -0.55 8.29 7.73 1xr3A1 TYR 157 HA -0.11 0.05 0.37 -0.75 4.56 4.11 1xr3A1 TYR 157 HB2 -0.04 0.03 0.19 -0.04 3.06 3.19 1xr3A1 TYR 157 HB3 -0.02 0.10 0.19 -0.04 2.98 3.21 1xr3A1 TYR 157 HD2 -0.04 0.09 0.01 -0.04 7.15 7.17 1xr3A1 TYR 157 HE2 -0.05 -0.04 -0.09 -0.04 6.85 6.63 1xr3A1 SER 158 H 0.13 0.74 0.09 -0.55 8.46 8.87 1xr3A1 SER 158 HA 0.03 0.15 0.46 -0.75 4.49 4.37 1xr3A1 SER 158 HB2 0.07 -0.01 0.19 -0.04 3.95 4.17 1xr3A1 SER 158 HB3 0.12 0.06 0.08 -0.04 3.93 4.14 1xr3A1 ALA 159 H -0.04 0.52 -0.17 -0.55 8.40 8.17 1xr3A1 ALA 159 HA -0.02 0.04 0.44 -0.75 4.34 4.04 1xr3A1 ALA 159 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1xr3A1 SER 160 H -0.25 0.74 0.01 -0.55 8.46 8.42 1xr3A1 SER 160 HA -0.15 -0.03 0.35 -0.75 4.49 3.90 1xr3A1 SER 160 HB2 -0.19 -0.12 0.02 -0.04 3.95 3.62 1xr3A1 SER 160 HB3 -0.30 0.01 0.02 -0.04 3.93 3.62 1xr3A1 LYS 161 H -0.28 0.73 -0.13 -0.55 8.42 8.19 1xr3A1 LYS 161 HA -0.18 0.04 0.34 -0.75 4.32 3.77 1xr3A1 LYS 161 HB2 -0.44 0.27 -0.04 -0.04 1.87 1.62 1xr3A1 LYS 161 HB3 -0.22 -0.07 -0.32 -0.04 1.79 1.15 1xr3A1 LYS 161 HG2 -0.56 -0.12 -0.24 -0.04 1.46 0.49 1xr3A1 LYS 161 HG3 -0.22 -0.13 -0.35 -0.04 1.46 0.72 1xr3A1 LYS 161 HD2 -0.25 0.02 -0.06 -0.04 1.69 1.36 1xr3A1 LYS 161 HD3 -0.68 -0.02 -0.04 -0.04 1.68 0.90 1xr3A1 LYS 161 HE2 -0.11 -0.15 -0.02 -0.04 2.99 2.66 1xr3A1 LYS 161 HE3 -0.11 0.42 0.01 -0.04 2.99 3.27 1xr3A1 HIS 162 H 0.11 0.75 0.02 -0.55 8.41 8.74 1xr3A1 HIS 162 HA -0.02 0.19 0.52 -0.75 4.63 4.56 1xr3A1 HIS 162 HB2 -0.02 0.11 0.22 -0.04 3.26 3.54 1xr3A1 HIS 162 HB3 0.01 -0.08 -0.04 -0.04 3.20 3.05 1xr3A1 HIS 162 HD2 0.05 -0.04 -0.08 -0.04 6.97 6.86 1xr3A1 HIS 162 HE1 0.04 0.05 -0.70 -0.04 7.75 7.10 1xr3A1 GLY 163 H 0.05 0.71 -0.21 -0.55 8.43 8.43 1xr3A1 GLY 163 HA2 0.07 -0.03 0.43 -0.51 4.01 3.97 1xr3A1 GLY 163 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 1xr3A1 VAL 164 H -0.01 0.54 -0.27 -0.55 8.24 7.95 1xr3A1 VAL 164 HA 0.06 0.00 0.49 -0.75 4.13 3.93 1xr3A1 VAL 164 HB -0.04 0.20 0.20 -0.04 2.12 2.44 1xr3A1 VAL 164 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1xr3A1 VAL 164 HG23 -0.06 0.02 0.03 -0.04 0.95 0.90 1xr3A1 VAL 165 H 0.00 0.46 -0.03 -0.55 8.24 8.12 1xr3A1 VAL 165 HA 0.02 -0.00 0.42 -0.75 4.13 3.81 1xr3A1 VAL 165 HB -0.01 0.24 0.22 -0.04 2.12 2.53 1xr3A1 VAL 165 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 1xr3A1 VAL 165 HG23 -0.09 0.01 0.01 -0.04 0.95 0.84 1xr3A1 GLY 166 H 0.07 0.53 -0.15 -0.55 8.43 8.33 1xr3A1 GLY 166 HA2 0.05 0.02 0.44 -0.51 4.01 4.01 1xr3A1 GLY 166 HA3 0.07 0.05 0.31 -0.51 4.01 3.93 1xr3A1 PHE 167 H 0.20 0.68 -0.06 -0.55 8.34 8.61 1xr3A1 PHE 167 HA 0.01 -0.01 0.42 -0.75 4.62 4.29 1xr3A1 PHE 167 HB2 0.01 -0.01 0.11 -0.04 3.15 3.22 1xr3A1 PHE 167 HB3 0.02 0.10 0.15 -0.04 3.06 3.29 1xr3A1 PHE 167 HD2 0.03 0.03 -0.13 -0.04 7.28 7.17 1xr3A1 PHE 167 HE2 0.18 0.01 -0.07 -0.04 7.38 7.46 1xr3A1 PHE 167 HZ 0.15 0.01 -0.03 -0.04 7.32 7.41 1xr3A1 THR 168 H 0.13 0.46 -0.43 -0.55 8.28 7.89 1xr3A1 THR 168 HA -0.02 0.02 0.34 -0.75 4.39 3.97 1xr3A1 THR 168 HB 0.03 0.11 0.11 -0.04 4.32 4.53 1xr3A1 THR 168 HG23 0.01 -0.03 -0.37 -0.04 1.22 0.79 1xr3A1 LYS 169 H 0.00 0.66 -0.03 -0.55 8.42 8.49 1xr3A1 LYS 169 HA -0.02 0.01 0.46 -0.75 4.32 4.01 1xr3A1 LYS 169 HB2 0.01 0.06 0.19 -0.04 1.87 2.08 1xr3A1 LYS 169 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 1xr3A1 LYS 169 HG2 0.01 0.22 0.02 -0.04 1.46 1.66 1xr3A1 LYS 169 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1xr3A1 LYS 169 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1xr3A1 LYS 169 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1xr3A1 LYS 169 HE2 0.03 0.05 0.06 -0.04 2.99 3.10 1xr3A1 LYS 169 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1xr3A1 ALA 170 H -0.07 0.55 -0.20 -0.55 8.40 8.13 1xr3A1 ALA 170 HA -0.06 0.03 0.46 -0.75 4.34 4.02 1xr3A1 ALA 170 HB3 -0.08 -0.00 0.08 -0.04 1.41 1.37 1xr3A1 LEU 171 H -0.36 0.66 -0.05 -0.55 8.37 8.08 1xr3A1 LEU 171 HA -0.19 0.01 0.42 -0.75 4.35 3.84 1xr3A1 LEU 171 HB2 -0.92 0.03 0.12 -0.04 1.64 0.83 1xr3A1 LEU 171 HB3 -0.38 0.06 0.04 -0.04 1.64 1.31 1xr3A1 LEU 171 HG -0.22 -0.06 -0.04 -0.04 1.64 1.28 1xr3A1 LEU 171 HD13 -0.06 0.00 -0.18 -0.04 0.93 0.65 1xr3A1 LEU 171 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.77 1xr3A1 GLY 172 H -0.12 0.46 -0.31 -0.55 8.43 7.91 1xr3A1 GLY 172 HA2 -0.05 0.06 0.44 -0.51 4.01 3.94 1xr3A1 GLY 172 HA3 -0.05 0.04 0.40 -0.51 4.01 3.89 1xr3A1 LEU 173 H -0.05 0.53 0.01 -0.55 8.37 8.30 1xr3A1 LEU 173 HA -0.02 0.03 0.44 -0.75 4.35 4.04 1xr3A1 LEU 173 HB2 -0.03 0.09 0.20 -0.04 1.64 1.85 1xr3A1 LEU 173 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 1xr3A1 LEU 173 HG -0.02 0.23 0.20 -0.04 1.64 2.01 1xr3A1 LEU 173 HD13 -0.01 -0.04 0.03 -0.04 0.93 0.87 1xr3A1 LEU 173 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.88 1xr3A1 GLU 174 H -0.05 0.39 -0.31 -0.55 8.60 8.08 1xr3A1 GLU 174 HA -0.02 0.07 0.54 -0.75 4.29 4.12 1xr3A1 GLU 174 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1xr3A1 GLU 174 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 1xr3A1 GLU 174 HG2 -0.07 0.12 0.07 -0.04 2.34 2.42 1xr3A1 GLU 174 HG3 -0.03 0.04 -0.36 -0.04 2.34 1.95 1xr3A1 LEU 175 H -0.04 0.38 -0.36 -0.55 8.37 7.81 1xr3A1 LEU 175 HA -0.02 0.14 0.88 -0.75 4.35 4.60 1xr3A1 LEU 175 HB2 -0.03 0.10 0.05 -0.04 1.64 1.72 1xr3A1 LEU 175 HB3 -0.02 -0.05 0.13 -0.04 1.64 1.65 1xr3A1 LEU 175 HG -0.04 0.05 -0.10 -0.04 1.64 1.52 1xr3A1 LEU 175 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1xr3A1 LEU 175 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1xr3A1 ALA 176 H -0.02 0.26 -0.26 -0.55 8.40 7.83 1xr3A1 ALA 176 HA -0.02 0.08 0.41 -0.75 4.34 4.05 1xr3A1 ALA 176 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1xr3A1 ARG 177 H -0.01 0.00 -0.32 -0.55 8.46 7.57 1xr3A1 ARG 177 HA -0.01 0.15 0.60 -0.75 4.34 4.33 1xr3A1 ARG 177 HB2 -0.01 -0.02 0.17 -0.04 1.90 2.00 1xr3A1 ARG 177 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1xr3A1 ARG 177 HG2 -0.01 0.06 -0.13 -0.04 1.67 1.56 1xr3A1 ARG 177 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 1xr3A1 ARG 177 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1xr3A1 ARG 177 HD3 -0.01 0.00 -0.14 -0.04 3.22 3.03 1xr3A1 THR 178 H -0.01 0.47 -0.33 -0.55 8.28 7.87 1xr3A1 THR 178 HA -0.01 0.21 1.21 -0.75 4.39 5.05 1xr3A1 THR 178 HB -0.01 0.06 0.09 -0.04 4.32 4.42 1xr3A1 THR 178 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 1xr3A1 GLY 179 H -0.01 0.20 0.18 -0.55 8.43 8.25 1xr3A1 GLY 179 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 1xr3A1 GLY 179 HA3 -0.01 0.28 1.01 -0.51 4.01 4.78 1xr3A1 ILE 180 H -0.01 0.04 0.09 -0.55 8.25 7.81 1xr3A1 ILE 180 HA -0.02 0.37 0.88 -0.75 4.18 4.66 1xr3A1 ILE 180 HB -0.01 -0.05 -0.03 -0.04 1.89 1.76 1xr3A1 ILE 180 HG12 -0.01 0.06 -0.73 -0.04 1.49 0.77 1xr3A1 ILE 180 HG13 -0.01 0.08 -0.44 -0.04 1.21 0.79 1xr3A1 ILE 180 HG23 -0.01 -0.02 -0.32 -0.04 0.93 0.54 1xr3A1 ILE 180 HD13 -0.01 -0.02 -0.29 -0.04 0.88 0.52 1xr3A1 THR 181 H -0.02 0.43 0.31 -0.55 8.28 8.45 1xr3A1 THR 181 HA -0.02 0.17 0.93 -0.75 4.39 4.71 1xr3A1 THR 181 HB -0.03 -0.08 0.13 -0.04 4.32 4.30 1xr3A1 THR 181 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1xr3A1 VAL 182 H -0.02 0.14 0.23 -0.55 8.24 8.03 1xr3A1 VAL 182 HA -0.00 0.36 0.95 -0.75 4.13 4.69 1xr3A1 VAL 182 HB -0.04 -0.08 0.13 -0.04 2.12 2.08 1xr3A1 VAL 182 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.86 1xr3A1 VAL 182 HG23 -0.03 0.03 -0.38 -0.04 0.95 0.53 1xr3A1 ASN 183 H 0.00 0.60 0.41 -0.55 8.53 9.00 1xr3A1 ASN 183 HA -0.00 0.11 0.90 -0.75 4.76 5.01 1xr3A1 ASN 183 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 1xr3A1 ASN 183 HB3 0.00 -0.00 0.06 -0.04 2.79 2.80 1xr3A1 ASN 183 HD21 -0.03 0.44 -0.33 -0.04 7.03 7.07 1xr3A1 ASN 183 HD22 -0.04 0.04 -0.17 -0.04 7.74 7.54 1xr3A1 ALA 184 H 0.01 0.70 0.42 -0.55 8.40 8.98 1xr3A1 ALA 184 HA 0.01 0.18 1.16 -0.75 4.34 4.93 1xr3A1 ALA 184 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 1xr3A1 VAL 185 H 0.01 0.43 0.21 -0.55 8.24 8.33 1xr3A1 VAL 185 HA 0.01 0.19 0.81 -0.75 4.13 4.39 1xr3A1 VAL 185 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1xr3A1 VAL 185 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1xr3A1 VAL 185 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1xr3A1 CYS 186 H -0.02 1.15 0.29 -0.55 8.50 9.37 1xr3A1 CYS 186 HA -0.03 0.12 0.78 -0.75 4.58 4.70 1xr3A1 CYS 186 HB2 -0.06 -0.08 -0.11 -0.04 2.97 2.68 1xr3A1 CYS 186 HB3 -0.07 0.04 -0.51 -0.04 2.97 2.39 1xr3A1 PRO 187 HA 0.02 0.17 0.48 -0.51 4.44 4.60 1xr3A1 PRO 187 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 1xr3A1 PRO 187 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 1xr3A1 PRO 187 HG2 0.02 0.06 -0.05 -0.04 2.03 2.02 1xr3A1 PRO 187 HG3 0.02 0.02 -0.12 -0.04 2.03 1.90 1xr3A1 PRO 187 HD2 0.00 0.18 -0.12 -0.04 3.68 3.70 1xr3A1 PRO 187 HD3 -0.00 0.51 -0.23 -0.04 3.65 3.88 1xr3A1 GLY 188 H 0.06 0.39 0.18 -0.55 8.43 8.51 1xr3A1 GLY 188 HA2 0.04 0.10 0.73 -0.51 4.01 4.38 1xr3A1 GLY 188 HA3 0.13 -0.02 0.47 -0.51 4.01 4.08 1xr3A1 PHE 189 H 0.47 0.21 0.12 -0.55 8.34 8.58 1xr3A1 PHE 189 HA 0.06 0.11 0.60 -0.75 4.62 4.63 1xr3A1 PHE 189 HB2 -0.11 0.02 0.21 -0.04 3.15 3.23 1xr3A1 PHE 189 HB3 -0.02 0.01 -0.01 -0.04 3.06 3.01 1xr3A1 PHE 189 HD2 -0.07 -0.08 0.00 -0.04 7.28 7.09 1xr3A1 PHE 189 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.27 1xr3A1 PHE 189 HZ -0.04 0.04 -0.04 -0.04 7.32 7.24 1xr3A1 VAL 190 H 0.11 0.23 0.15 -0.55 8.24 8.18 1xr3A1 VAL 190 HA 0.16 0.29 1.00 -0.75 4.13 4.83 1xr3A1 VAL 190 HB 0.05 -0.06 0.02 -0.04 2.12 2.08 1xr3A1 VAL 190 HG13 0.04 0.00 -0.34 -0.04 0.97 0.63 1xr3A1 VAL 190 HG23 0.06 0.06 -0.26 -0.04 0.95 0.77 1xr3A1 GLU 191 H 0.08 0.72 0.20 -0.55 8.60 9.05 1xr3A1 GLU 191 HA -0.28 0.02 0.47 -0.75 4.29 3.74 1xr3A1 GLU 191 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 1xr3A1 GLU 191 HB3 0.00 -0.02 0.24 -0.04 1.99 2.17 1xr3A1 GLU 191 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1xr3A1 GLU 191 HG3 -0.05 -0.04 -0.04 -0.04 2.34 2.17 1xr3A1 THR 192 H -0.07 0.28 0.42 -0.55 8.28 8.37 1xr3A1 THR 192 HA -0.02 0.26 0.87 -0.75 4.39 4.74 1xr3A1 THR 192 HB -0.01 -0.01 0.25 -0.04 4.32 4.50 1xr3A1 THR 192 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1xr3A1 PRO 193 HA -0.02 0.14 0.50 -0.51 4.44 4.55 1xr3A1 PRO 193 HB2 -0.01 0.02 0.10 -0.04 2.28 2.34 1xr3A1 PRO 193 HB3 -0.01 0.11 0.12 -0.04 2.02 2.21 1xr3A1 PRO 193 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 1xr3A1 PRO 193 HG3 -0.01 0.14 0.13 -0.04 2.03 2.24 1xr3A1 PRO 193 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 1xr3A1 PRO 193 HD3 -0.01 0.15 0.27 -0.04 3.65 4.01 1xr3A1 MET 194 H -0.02 0.12 -0.20 -0.55 8.47 7.83 1xr3A1 MET 194 HA -0.01 0.10 0.48 -0.75 4.52 4.33 1xr3A1 MET 194 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.16 1xr3A1 MET 194 HB3 -0.03 0.08 -0.06 -0.04 2.03 1.98 1xr3A1 MET 194 HG2 -0.05 0.07 0.03 -0.04 2.63 2.64 1xr3A1 MET 194 HG3 -0.04 0.02 0.07 -0.04 2.56 2.56 1xr3A1 MET 194 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 1xr3A1 ALA 195 H -0.03 0.12 -0.14 -0.55 8.40 7.80 1xr3A1 ALA 195 HA 0.04 0.07 0.41 -0.75 4.34 4.11 1xr3A1 ALA 195 HB3 -0.25 0.13 0.14 -0.04 1.41 1.38 1xr3A1 ALA 196 H -0.04 0.31 -0.29 -0.55 8.40 7.84 1xr3A1 ALA 196 HA 0.01 0.07 0.42 -0.75 4.34 4.09 1xr3A1 ALA 196 HB3 -0.00 0.06 0.10 -0.04 1.41 1.53 1xr3A1 SER 197 H 0.01 0.46 -0.02 -0.55 8.46 8.36 1xr3A1 SER 197 HA 0.05 0.03 0.43 -0.75 4.49 4.25 1xr3A1 SER 197 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1xr3A1 SER 197 HB3 0.01 0.08 0.30 -0.04 3.93 4.28 1xr3A1 VAL 198 H 0.05 0.73 -0.04 -0.55 8.24 8.43 1xr3A1 VAL 198 HA 0.15 0.01 0.44 -0.75 4.13 3.97 1xr3A1 VAL 198 HB 0.11 0.09 0.08 -0.04 2.12 2.35 1xr3A1 VAL 198 HG13 0.15 -0.00 -0.06 -0.04 0.97 1.02 1xr3A1 VAL 198 HG23 0.02 0.06 0.03 -0.04 0.95 1.02 1xr3A1 ARG 199 H 0.11 0.42 -0.33 -0.55 8.46 8.10 1xr3A1 ARG 199 HA 0.14 0.04 0.45 -0.75 4.34 4.22 1xr3A1 ARG 199 HB2 0.10 0.19 0.22 -0.04 1.90 2.37 1xr3A1 ARG 199 HB3 0.13 -0.04 -0.04 -0.04 1.80 1.81 1xr3A1 ARG 199 HG2 0.14 -0.08 -0.17 -0.04 1.67 1.51 1xr3A1 ARG 199 HG3 0.17 0.01 -0.08 -0.04 1.67 1.73 1xr3A1 ARG 199 HD2 0.25 -0.01 -0.02 -0.04 3.22 3.41 1xr3A1 ARG 199 HD3 0.47 -0.08 -0.02 -0.04 3.22 3.56 1xr3A1 GLU 200 H 0.12 0.44 -0.25 -0.55 8.60 8.36 1xr3A1 GLU 200 HA 0.10 0.01 0.44 -0.75 4.29 4.09 1xr3A1 GLU 200 HB2 0.07 0.02 0.11 -0.04 2.09 2.25 1xr3A1 GLU 200 HB3 0.10 0.19 0.31 -0.04 1.99 2.55 1xr3A1 GLU 200 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.31 1xr3A1 GLU 200 HG3 0.09 0.00 -0.21 -0.04 2.34 2.18 1xr3A1 HIS 201 H 0.22 0.70 0.09 -0.55 8.41 8.88 1xr3A1 HIS 201 HA 0.07 0.02 0.41 -0.75 4.63 4.38 1xr3A1 HIS 201 HB2 0.06 0.00 0.12 -0.04 3.26 3.41 1xr3A1 HIS 201 HB3 0.12 0.05 0.16 -0.04 3.20 3.48 1xr3A1 HIS 201 HD2 0.12 0.03 -0.09 -0.04 6.97 6.98 1xr3A1 HIS 201 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.69 1xr3A1 TYR 202 H 0.33 0.56 -0.22 -0.55 8.29 8.41 1xr3A1 TYR 202 HA 0.14 -0.02 0.38 -0.75 4.56 4.30 1xr3A1 TYR 202 HB2 0.17 0.05 0.14 -0.04 3.06 3.38 1xr3A1 TYR 202 HB3 0.13 0.05 0.07 -0.04 2.98 3.19 1xr3A1 TYR 202 HD2 0.13 0.02 -0.20 -0.04 7.15 7.06 1xr3A1 TYR 202 HE2 -0.25 -0.02 -0.09 -0.04 6.85 6.46 1xr3A1 SER 203 H 0.20 0.31 -0.64 -0.55 8.46 7.78 1xr3A1 SER 203 HA 0.22 0.00 0.28 -0.75 4.49 4.24 1xr3A1 SER 203 HB2 0.12 -0.08 -0.07 -0.04 3.95 3.87 1xr3A1 SER 203 HB3 0.15 0.07 0.02 -0.04 3.93 4.13 1xr3A1 ASP 204 H 0.01 0.26 -0.22 -0.55 8.40 7.90 1xr3A1 ASP 204 HA -0.01 0.13 0.64 -0.75 4.63 4.63 1xr3A1 ASP 204 HB2 -0.09 0.04 0.21 -0.04 2.71 2.83 1xr3A1 ASP 204 HB3 -0.05 -0.05 0.00 -0.04 2.70 2.56 1xr3A1 ILE 205 H -0.25 0.41 0.10 -0.55 8.25 7.96 1xr3A1 ILE 205 HA -0.31 -0.03 0.32 -0.75 4.18 3.41 1xr3A1 ILE 205 HB -0.26 0.04 0.05 -0.04 1.89 1.69 1xr3A1 ILE 205 HG12 -0.82 0.19 0.08 -0.04 1.49 0.90 1xr3A1 ILE 205 HG13 -0.44 -0.08 -0.02 -0.04 1.21 0.63 1xr3A1 ILE 205 HG23 -0.87 -0.02 -0.07 -0.04 0.93 -0.07 1xr3A1 ILE 205 HD13 -0.22 -0.02 0.01 -0.04 0.88 0.62 1xr3A1 TRP 206 H 0.04 0.28 -0.66 -0.55 7.97 7.07 1xr3A1 TRP 206 HA -0.12 0.13 0.90 -0.75 4.62 4.77 1xr3A1 TRP 206 HB2 -0.39 0.23 0.03 -0.04 3.23 3.06 1xr3A1 TRP 206 HB3 -0.09 -0.23 0.02 -0.04 3.23 2.89 1xr3A1 TRP 206 HD1 -0.06 -0.07 0.07 -0.04 7.22 7.12 1xr3A1 TRP 206 HE1 -0.04 -0.01 0.00 -0.04 10.20 10.11 1xr3A1 TRP 206 HE3 -1.04 0.08 -0.06 -0.04 7.59 6.53 1xr3A1 TRP 206 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.34 1xr3A1 TRP 206 HZ3 -0.26 -0.04 -0.04 -0.04 7.13 6.75 1xr3A1 TRP 206 HH2 -0.02 -0.03 -0.03 -0.04 7.19 7.07 1xr3A1 GLU 207 H 0.23 0.07 0.13 -0.55 8.60 8.49 1xr3A1 GLU 207 HA 0.06 0.16 0.43 -0.75 4.29 4.18 1xr3A1 GLU 207 HB2 0.11 -0.05 0.04 -0.04 2.09 2.15 1xr3A1 GLU 207 HB3 0.06 -0.01 0.13 -0.04 1.99 2.14 1xr3A1 GLU 207 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1xr3A1 GLU 207 HG3 0.08 -0.03 0.12 -0.04 2.34 2.47 1xr3A1 VAL 208 H 0.21 -0.07 -0.56 -0.55 8.24 7.26 1xr3A1 VAL 208 HA 0.09 0.01 0.37 -0.75 4.13 3.86 1xr3A1 VAL 208 HB 0.13 -0.18 0.03 -0.04 2.12 2.05 1xr3A1 VAL 208 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 1xr3A1 VAL 208 HG23 0.31 0.01 -0.26 -0.04 0.95 0.97 1xr3A1 SER 209 H 0.08 -0.03 0.17 -0.55 8.46 8.13 1xr3A1 SER 209 HA 0.07 0.33 0.74 -0.75 4.49 4.88 1xr3A1 SER 209 HB2 0.04 -0.07 0.20 -0.04 3.95 4.08 1xr3A1 SER 209 HB3 0.05 0.17 0.11 -0.04 3.93 4.22 1xr3A1 THR 210 H 0.06 0.22 0.18 -0.55 8.28 8.19 1xr3A1 THR 210 HA 0.11 0.21 0.37 -0.75 4.39 4.33 1xr3A1 THR 210 HB 0.04 -0.03 0.12 -0.04 4.32 4.40 1xr3A1 THR 210 HG23 0.07 0.01 -0.09 -0.04 1.22 1.16 1xr3A1 GLU 211 H 0.04 0.10 -0.17 -0.55 8.60 8.02 1xr3A1 GLU 211 HA 0.04 0.11 0.43 -0.75 4.29 4.12 1xr3A1 GLU 211 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1xr3A1 GLU 211 HB3 0.00 0.07 0.01 -0.04 1.99 2.04 1xr3A1 GLU 211 HG2 -0.04 0.08 0.02 -0.04 2.34 2.37 1xr3A1 GLU 211 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 1xr3A1 GLU 212 H 0.07 0.09 -0.22 -0.55 8.60 7.99 1xr3A1 GLU 212 HA 0.04 0.11 0.47 -0.75 4.29 4.16 1xr3A1 GLU 212 HB2 0.08 -0.02 0.10 -0.04 2.09 2.22 1xr3A1 GLU 212 HB3 0.05 0.07 0.03 -0.04 1.99 2.10 1xr3A1 GLU 212 HG2 0.03 0.07 0.00 -0.04 2.34 2.40 1xr3A1 GLU 212 HG3 0.04 -0.09 0.06 -0.04 2.34 2.31 1xr3A1 ALA 213 H 0.10 0.41 -0.36 -0.55 8.40 8.00 1xr3A1 ALA 213 HA -0.26 0.08 0.44 -0.75 4.34 3.84 1xr3A1 ALA 213 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 1xr3A1 PHE 214 H 0.20 0.40 -0.18 -0.55 8.34 8.21 1xr3A1 PHE 214 HA 0.10 0.00 0.42 -0.75 4.62 4.39 1xr3A1 PHE 214 HB2 0.05 0.08 0.15 -0.04 3.15 3.39 1xr3A1 PHE 214 HB3 0.02 0.13 0.24 -0.04 3.06 3.41 1xr3A1 PHE 214 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 1xr3A1 PHE 214 HE2 0.03 0.02 -0.04 -0.04 7.38 7.36 1xr3A1 PHE 214 HZ 0.14 -0.00 -0.00 -0.04 7.32 7.41 1xr3A1 ASP 215 H 0.21 0.65 0.04 -0.55 8.40 8.74 1xr3A1 ASP 215 HA 0.07 0.05 0.33 -0.75 4.63 4.33 1xr3A1 ASP 215 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 1xr3A1 ASP 215 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1xr3A1 ARG 216 H -0.11 0.18 -0.78 -0.55 8.46 7.20 1xr3A1 ARG 216 HA -0.15 0.10 0.55 -0.75 4.34 4.09 1xr3A1 ARG 216 HB2 -0.18 0.58 0.23 -0.04 1.90 2.48 1xr3A1 ARG 216 HB3 -0.48 -0.02 0.03 -0.04 1.80 1.28 1xr3A1 ARG 216 HG2 -0.15 -0.04 -0.03 -0.04 1.67 1.41 1xr3A1 ARG 216 HG3 -0.19 -0.02 -0.01 -0.04 1.67 1.40 1xr3A1 ARG 216 HD2 -0.11 -0.03 -0.01 -0.04 3.22 3.03 1xr3A1 ARG 216 HD3 -0.10 0.02 -0.03 -0.04 3.22 3.07 1xr3A1 ILE 217 H -0.30 0.56 -0.02 -0.55 8.25 7.95 1xr3A1 ILE 217 HA -0.27 0.05 0.48 -0.75 4.18 3.69 1xr3A1 ILE 217 HB -0.25 0.08 0.18 -0.04 1.89 1.85 1xr3A1 ILE 217 HG12 -0.23 -0.05 0.01 -0.04 1.49 1.17 1xr3A1 ILE 217 HG13 -0.46 0.21 0.13 -0.04 1.21 1.05 1xr3A1 ILE 217 HG23 -0.14 -0.03 -0.16 -0.04 0.93 0.56 1xr3A1 ILE 217 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.71 1xr3A1 THR 218 H -0.44 0.70 -0.02 -0.55 8.28 7.97 1xr3A1 THR 218 HA -0.68 -0.08 0.22 -0.75 4.39 3.11 1xr3A1 THR 218 HB -0.35 0.20 0.03 -0.04 4.32 4.16 1xr3A1 THR 218 HG23 -0.16 -0.01 -0.44 -0.04 1.22 0.57 1xr3A1 ALA 219 H -0.25 0.20 -0.76 -0.55 8.40 7.04 1xr3A1 ALA 219 HA -0.16 0.08 0.37 -0.75 4.34 3.88 1xr3A1 ALA 219 HB3 -0.13 0.07 0.08 -0.04 1.41 1.39 1xr3A1 ARG 220 H -0.33 0.42 -0.50 -0.55 8.46 7.50 1xr3A1 ARG 220 HA -0.16 0.06 0.46 -0.75 4.34 3.94 1xr3A1 ARG 220 HB2 -0.50 0.16 0.13 -0.04 1.90 1.64 1xr3A1 ARG 220 HB3 -0.22 -0.11 0.00 -0.04 1.80 1.44 1xr3A1 ARG 220 HG2 -0.18 0.14 0.08 -0.04 1.67 1.67 1xr3A1 ARG 220 HG3 -0.09 -0.11 0.05 -0.04 1.67 1.48 1xr3A1 ARG 220 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.13 1xr3A1 ARG 220 HD3 -0.09 0.05 -0.03 -0.04 3.22 3.12 1xr3A1 VAL 221 H -0.44 0.22 -0.22 -0.55 8.24 7.24 1xr3A1 VAL 221 HA -0.26 0.07 0.53 -0.75 4.13 3.71 1xr3A1 VAL 221 HB -0.32 -0.01 0.13 -0.04 2.12 1.89 1xr3A1 VAL 221 HG13 -0.15 -0.02 0.07 -0.04 0.97 0.84 1xr3A1 VAL 221 HG23 -0.79 0.01 0.01 -0.04 0.95 0.14 1xr3A1 PRO 222 HA -0.07 0.12 0.46 -0.51 4.44 4.44 1xr3A1 PRO 222 HB2 -0.04 0.11 0.30 -0.04 2.28 2.61 1xr3A1 PRO 222 HB3 -0.04 0.00 0.12 -0.04 2.02 2.06 1xr3A1 PRO 222 HG2 -0.03 0.01 -0.10 -0.04 2.03 1.87 1xr3A1 PRO 222 HG3 -0.05 0.09 0.04 -0.04 2.03 2.07 1xr3A1 PRO 222 HD2 -0.07 -0.04 0.05 -0.04 3.68 3.59 1xr3A1 PRO 222 HD3 -0.09 0.23 0.22 -0.04 3.65 3.97 1xr3A1 ILE 223 H -0.08 0.31 0.03 -0.55 8.25 7.96 1xr3A1 ILE 223 HA -0.04 0.13 0.51 -0.75 4.18 4.02 1xr3A1 ILE 223 HB -0.03 0.00 0.10 -0.04 1.89 1.92 1xr3A1 ILE 223 HG12 -0.07 0.01 0.11 -0.04 1.49 1.50 1xr3A1 ILE 223 HG13 -0.07 -0.04 -0.32 -0.04 1.21 0.74 1xr3A1 ILE 223 HG23 -0.03 0.04 -0.01 -0.04 0.93 0.89 1xr3A1 ILE 223 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1xr3A1 GLY 224 H -0.13 0.34 -0.61 -0.55 8.43 7.49 1xr3A1 GLY 224 HA2 -0.15 0.30 0.26 -0.51 4.01 3.91 1xr3A1 GLY 224 HA3 -0.08 0.02 0.33 -0.51 4.01 3.77 1xr3A1 ARG 225 H -0.16 0.15 -0.09 -0.55 8.46 7.81 1xr3A1 ARG 225 HA -0.16 0.06 0.49 -0.75 4.34 3.98 1xr3A1 ARG 225 HB2 0.05 -0.10 0.11 -0.04 1.90 1.92 1xr3A1 ARG 225 HB3 0.00 0.19 -0.21 -0.04 1.80 1.74 1xr3A1 ARG 225 HG2 -0.03 0.03 -0.29 -0.04 1.67 1.34 1xr3A1 ARG 225 HG3 -0.00 0.04 -0.39 -0.04 1.67 1.29 1xr3A1 ARG 225 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 1xr3A1 ARG 225 HD3 0.02 0.05 -0.08 -0.04 3.22 3.17 1xr3A1 TYR 226 H 0.10 0.10 0.11 -0.55 8.29 8.05 1xr3A1 TYR 226 HA -0.04 0.11 0.55 -0.75 4.56 4.43 1xr3A1 TYR 226 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.07 1xr3A1 TYR 226 HB3 0.01 -0.03 -0.02 -0.04 2.98 2.91 1xr3A1 TYR 226 HD2 -0.20 -0.01 -0.22 -0.04 7.15 6.68 1xr3A1 TYR 226 HE2 -0.48 -0.01 -0.07 -0.04 6.85 6.26 1xr3A1 VAL 227 H 0.18 0.81 0.39 -0.55 8.24 9.06 1xr3A1 VAL 227 HA 0.06 0.11 0.55 -0.75 4.13 4.10 1xr3A1 VAL 227 HB 0.10 -0.05 -0.10 -0.04 2.12 2.03 1xr3A1 VAL 227 HG13 0.04 0.04 -0.14 -0.04 0.97 0.87 1xr3A1 VAL 227 HG23 0.06 0.03 -0.11 -0.04 0.95 0.89 1xr3A1 GLN 228 H 0.05 0.16 0.13 -0.55 8.47 8.26 1xr3A1 GLN 228 HA 0.05 0.23 0.82 -0.75 4.36 4.71 1xr3A1 GLN 228 HB2 0.03 -0.02 0.13 -0.04 2.15 2.24 1xr3A1 GLN 228 HB3 0.03 -0.05 0.05 -0.04 2.02 2.00 1xr3A1 GLN 228 HG2 0.06 0.09 -0.07 -0.04 2.40 2.43 1xr3A1 GLN 228 HG3 0.04 0.06 0.00 -0.04 2.39 2.46 1xr3A1 GLN 228 HE21 0.03 0.04 0.05 -0.04 6.97 7.04 1xr3A1 GLN 228 HE22 0.03 -0.07 0.06 -0.04 7.69 7.66 1xr3A1 PRO 229 HA 0.02 0.03 0.35 -0.51 4.44 4.34 1xr3A1 PRO 229 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 1xr3A1 PRO 229 HB3 0.01 0.01 -0.10 -0.04 2.02 1.90 1xr3A1 PRO 229 HG2 0.01 0.12 0.04 -0.04 2.03 2.15 1xr3A1 PRO 229 HG3 0.01 -0.06 -0.10 -0.04 2.03 1.84 1xr3A1 PRO 229 HD2 0.02 0.14 0.21 -0.04 3.68 4.01 1xr3A1 PRO 229 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1xr3A1 SER 230 H 0.02 0.17 -0.25 -0.55 8.46 7.85 1xr3A1 SER 230 HA 0.02 0.11 0.31 -0.75 4.49 4.16 1xr3A1 SER 230 HB2 0.01 0.11 0.02 -0.04 3.95 4.05 1xr3A1 SER 230 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1xr3A1 GLU 231 H 0.02 0.22 -0.33 -0.55 8.60 7.98 1xr3A1 GLU 231 HA 0.02 0.12 0.43 -0.75 4.29 4.11 1xr3A1 GLU 231 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 1xr3A1 GLU 231 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1xr3A1 GLU 231 HG2 0.02 0.09 0.01 -0.04 2.34 2.42 1xr3A1 GLU 231 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1xr3A1 VAL 232 H 0.03 0.34 -0.26 -0.55 8.24 7.80 1xr3A1 VAL 232 HA 0.03 0.07 0.45 -0.75 4.13 3.92 1xr3A1 VAL 232 HB 0.02 0.11 0.10 -0.04 2.12 2.31 1xr3A1 VAL 232 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1xr3A1 VAL 232 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 1xr3A1 ALA 233 H 0.02 0.50 -0.08 -0.55 8.40 8.29 1xr3A1 ALA 233 HA 0.02 0.03 0.37 -0.75 4.34 4.01 1xr3A1 ALA 233 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1xr3A1 GLU 234 H 0.02 0.43 -0.32 -0.55 8.60 8.19 1xr3A1 GLU 234 HA 0.03 0.05 0.33 -0.75 4.29 3.95 1xr3A1 GLU 234 HB2 0.02 0.07 0.11 -0.04 2.09 2.24 1xr3A1 GLU 234 HB3 0.02 0.19 0.09 -0.04 1.99 2.25 1xr3A1 GLU 234 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 1xr3A1 GLU 234 HG3 0.02 -0.00 -0.20 -0.04 2.34 2.12 1xr3A1 MET 235 H 0.04 0.27 -0.46 -0.55 8.47 7.78 1xr3A1 MET 235 HA 0.11 0.05 0.38 -0.75 4.52 4.30 1xr3A1 MET 235 HB2 0.04 -0.02 0.03 -0.04 2.15 2.16 1xr3A1 MET 235 HB3 0.04 0.19 0.08 -0.04 2.03 2.29 1xr3A1 MET 235 HG2 0.04 -0.08 -0.16 -0.04 2.63 2.40 1xr3A1 MET 235 HG3 0.08 0.03 -0.39 -0.04 2.56 2.24 1xr3A1 MET 235 HE3 0.02 -0.02 -0.24 -0.04 2.10 1.82 1xr3A1 VAL 236 H 0.04 0.32 -0.25 -0.55 8.24 7.81 1xr3A1 VAL 236 HA 0.02 0.02 0.34 -0.75 4.13 3.76 1xr3A1 VAL 236 HB 0.02 0.10 0.08 -0.04 2.12 2.28 1xr3A1 VAL 236 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1xr3A1 VAL 236 HG23 0.02 0.07 -0.05 -0.04 0.95 0.95 1xr3A1 ALA 237 H 0.04 0.57 -0.22 -0.55 8.40 8.25 1xr3A1 ALA 237 HA 0.01 0.03 0.27 -0.75 4.34 3.89 1xr3A1 ALA 237 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 1xr3A1 TYR 238 H 0.16 0.42 -0.21 -0.55 8.29 8.10 1xr3A1 TYR 238 HA -0.00 -0.01 0.32 -0.75 4.56 4.12 1xr3A1 TYR 238 HB2 0.00 -0.04 0.06 -0.04 3.06 3.04 1xr3A1 TYR 238 HB3 0.00 0.08 0.13 -0.04 2.98 3.14 1xr3A1 TYR 238 HD2 -0.00 -0.02 -0.06 -0.04 7.15 7.03 1xr3A1 TYR 238 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.66 1xr3A1 LEU 239 H -0.04 0.44 -0.19 -0.55 8.37 8.04 1xr3A1 LEU 239 HA -0.55 0.01 0.33 -0.75 4.35 3.38 1xr3A1 LEU 239 HB2 -0.06 0.06 0.03 -0.04 1.64 1.63 1xr3A1 LEU 239 HB3 -0.10 -0.01 -0.08 -0.04 1.64 1.41 1xr3A1 LEU 239 HG 0.07 0.09 -0.01 -0.04 1.64 1.74 1xr3A1 LEU 239 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.67 1xr3A1 LEU 239 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.69 1xr3A1 ILE 240 H -0.09 0.36 -0.49 -0.55 8.25 7.48 1xr3A1 ILE 240 HA -0.07 0.05 0.46 -0.75 4.18 3.86 1xr3A1 ILE 240 HB -0.03 0.15 0.07 -0.04 1.89 2.03 1xr3A1 ILE 240 HG12 -0.02 -0.11 -0.12 -0.04 1.49 1.20 1xr3A1 ILE 240 HG13 -0.03 0.01 -0.04 -0.04 1.21 1.11 1xr3A1 ILE 240 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.63 1xr3A1 ILE 240 HD13 -0.03 0.02 -0.23 -0.04 0.88 0.59 1xr3A1 GLY 241 H -0.11 0.32 -0.19 -0.55 8.43 7.90 1xr3A1 GLY 241 HA2 -0.03 0.07 0.38 -0.51 4.01 3.91 1xr3A1 GLY 241 HA3 -0.04 -0.07 0.31 -0.51 4.01 3.70 1xr3A1 PRO 242 HA -0.03 0.20 0.52 -0.51 4.44 4.62 1xr3A1 PRO 242 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1xr3A1 PRO 242 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1xr3A1 PRO 242 HG2 -0.00 -0.07 0.11 -0.04 2.03 2.03 1xr3A1 PRO 242 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1xr3A1 PRO 242 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 1xr3A1 PRO 242 HD3 -0.02 0.21 0.18 -0.04 3.65 3.98 1xr3A1 GLY 243 H -0.01 0.15 -0.09 -0.55 8.43 7.94 1xr3A1 GLY 243 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 1xr3A1 GLY 243 HA3 0.04 0.01 0.30 -0.51 4.01 3.84 1xr3A1 ALA 244 H -0.09 0.33 -0.84 -0.55 8.40 7.26 1xr3A1 ALA 244 HA -0.07 0.05 0.79 -0.75 4.34 4.36 1xr3A1 ALA 244 HB3 -0.47 0.07 -0.01 -0.04 1.41 0.96 1xr3A1 ALA 245 H -0.04 0.27 -0.26 -0.55 8.40 7.83 1xr3A1 ALA 245 HA -0.04 0.17 0.42 -0.75 4.34 4.14 1xr3A1 ALA 245 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1xr3A1 ALA 246 H -0.01 0.04 -0.32 -0.55 8.40 7.57 1xr3A1 ALA 246 HA -0.00 0.12 0.43 -0.75 4.34 4.14 1xr3A1 ALA 246 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1xr3A1 VAL 247 H -0.02 0.15 -0.40 -0.55 8.24 7.43 1xr3A1 VAL 247 HA 0.01 0.02 0.58 -0.75 4.13 3.99 1xr3A1 VAL 247 HB -0.05 0.19 0.12 -0.04 2.12 2.34 1xr3A1 VAL 247 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.75 1xr3A1 VAL 247 HG23 0.10 -0.03 -0.04 -0.04 0.95 0.94 1xr3A1 THR 248 H 0.00 0.25 0.20 -0.55 8.28 8.19 1xr3A1 THR 248 HA -0.02 0.04 0.53 -0.75 4.39 4.20 1xr3A1 THR 248 HB -0.02 0.24 -0.28 -0.04 4.32 4.23 1xr3A1 THR 248 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1xr3A1 ALA 249 H -0.02 0.57 0.36 -0.55 8.40 8.77 1xr3A1 ALA 249 HA -0.02 0.12 0.35 -0.75 4.34 4.03 1xr3A1 ALA 249 HB3 -0.02 0.01 0.16 -0.04 1.41 1.53 1xr3A1 GLN 250 H -0.00 0.12 -0.08 -0.55 8.47 7.96 1xr3A1 GLN 250 HA 0.01 0.21 0.89 -0.75 4.36 4.72 1xr3A1 GLN 250 HB2 0.02 -0.04 -0.09 -0.04 2.15 1.99 1xr3A1 GLN 250 HB3 0.02 -0.03 -0.07 -0.04 2.02 1.90 1xr3A1 GLN 250 HG2 0.01 0.12 -0.32 -0.04 2.40 2.17 1xr3A1 GLN 250 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.26 1xr3A1 GLN 250 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 1xr3A1 GLN 250 HE22 0.01 0.44 -0.10 -0.04 7.69 8.00 1xr3A1 ALA 251 H -0.00 0.23 0.12 -0.55 8.40 8.21 1xr3A1 ALA 251 HA -0.01 0.25 1.06 -0.75 4.34 4.89 1xr3A1 ALA 251 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.37 1xr3A1 LEU 252 H -0.00 0.71 0.30 -0.55 8.37 8.83 1xr3A1 LEU 252 HA -0.02 0.17 0.92 -0.75 4.35 4.67 1xr3A1 LEU 252 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 1xr3A1 LEU 252 HB3 0.02 0.02 -0.04 -0.04 1.64 1.59 1xr3A1 LEU 252 HG 0.03 0.03 -0.13 -0.04 1.64 1.53 1xr3A1 LEU 252 HD13 0.03 -0.04 -0.30 -0.04 0.93 0.59 1xr3A1 LEU 252 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 1xr3A1 ASN 253 H -0.03 0.20 0.16 -0.55 8.53 8.32 1xr3A1 ASN 253 HA -0.02 0.25 0.96 -0.75 4.76 5.19 1xr3A1 ASN 253 HB2 -0.03 -0.05 0.02 -0.04 2.88 2.78 1xr3A1 ASN 253 HB3 -0.03 -0.04 -0.04 -0.04 2.79 2.64 1xr3A1 ASN 253 HD21 -0.18 0.36 -0.02 -0.04 7.03 7.16 1xr3A1 ASN 253 HD22 -0.07 -0.14 -0.04 -0.04 7.74 7.45 1xr3A1 VAL 254 H 0.00 0.54 -0.08 -0.55 8.24 8.15 1xr3A1 VAL 254 HA 0.01 0.17 0.67 -0.75 4.13 4.22 1xr3A1 VAL 254 HB 0.02 -0.10 0.10 -0.04 2.12 2.10 1xr3A1 VAL 254 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 1xr3A1 VAL 254 HG23 0.02 0.05 -0.24 -0.04 0.95 0.73 1xr3A1 CYS 255 H 0.01 0.20 -0.08 -0.55 8.50 8.09 1xr3A1 CYS 255 HA 0.06 0.13 1.02 -0.75 4.58 5.03 1xr3A1 CYS 255 HB2 0.07 0.01 0.20 -0.04 2.97 3.21 1xr3A1 CYS 255 HB3 0.03 0.16 -0.24 -0.04 2.97 2.88 1xr3A1 GLY 256 H 0.01 0.16 0.03 -0.55 8.43 8.09 1xr3A1 GLY 256 HA2 -0.02 0.12 0.33 -0.51 4.01 3.93 1xr3A1 GLY 256 HA3 -0.03 0.12 0.38 -0.51 4.01 3.97 1xr3A1 GLY 257 H -0.00 -0.09 -0.42 -0.55 8.43 7.38 1xr3A1 GLY 257 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 1xr3A1 GLY 257 HA3 -0.02 0.24 0.88 -0.51 4.01 4.60 1xr3A1 LEU 258 H 0.01 0.36 -0.15 -0.55 8.37 8.04 1xr3A1 LEU 258 HA 0.03 0.14 0.36 -0.75 4.35 4.12 1xr3A1 LEU 258 HB2 0.09 0.23 0.25 -0.04 1.64 2.16 1xr3A1 LEU 258 HB3 0.08 -0.09 -0.03 -0.04 1.64 1.56 1xr3A1 LEU 258 HG 0.37 -0.12 0.02 -0.04 1.64 1.88 1xr3A1 LEU 258 HD13 0.12 0.01 -0.00 -0.04 0.93 1.02 1xr3A1 LEU 258 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1xr3A1 GLY 259 H 0.01 -0.16 -0.28 -0.55 8.43 7.45 1xr3A1 GLY 259 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.80 1xr3A1 GLY 259 HA3 -0.03 -0.04 0.20 -0.51 4.01 3.63 1xr3A1 ASN 260 H -0.03 0.02 0.19 -0.55 8.53 8.17 1xr3A1 ASN 260 HA 0.06 0.25 0.84 -0.75 4.76 5.16 1xr3A1 ASN 260 HB2 0.09 0.03 0.09 -0.04 2.88 3.05 1xr3A1 ASN 260 HB3 0.26 -0.02 0.01 -0.04 2.79 3.00 1xr3A1 ASN 260 HD21 0.07 -0.01 0.01 -0.04 7.03 7.05 1xr3A1 ASN 260 HD22 0.16 -0.02 -0.07 -0.04 7.74 7.77 1xr3A1 TYR 261 H -0.14 0.13 0.02 -0.55 8.29 7.75 1xr3A1 TYR 261 HA 0.00 0.21 0.37 -0.75 4.56 4.39 1xr3A1 TYR 261 HB2 0.01 0.05 0.07 -0.04 3.06 3.15 1xr3A1 TYR 261 HB3 0.01 0.11 -0.26 -0.04 2.98 2.79 1xr3A1 TYR 261 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.06 1xr3A1 TYR 261 HE2 0.02 0.08 0.01 -0.04 6.85 6.91