============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 8 0.840 29.717 41.160 46.678 -99.200 -91.000 PHE 13 1.000 21.061 36.777 42.002 -99.200 -91.000 HIS 17 0.900 22.946 50.702 44.904 -99.200 -91.000 TYR 30 0.840 -4.646 47.145 53.750 -99.200 -91.000 HIS 37 0.900 -0.773 48.999 50.385 -99.200 -91.000 TYR 41 0.840 8.152 50.011 51.146 -99.200 -91.000 TYR 42 0.840 8.800 45.700 48.892 -99.200 -91.000 PHE 51 1.000 19.826 41.322 48.093 -99.200 -91.000 TYR 66 0.840 4.655 41.638 64.935 -99.200 -91.000 TRP 73 1.040 -0.661 30.234 53.844 -99.200 -91.000 TRP6 73 1.020 -0.481 32.283 55.015 -99.200 -91.000 HIS 77 0.900 -0.976 34.309 51.116 -99.200 -91.000 TRP 81 1.040 4.207 38.168 47.961 -99.200 -91.000 TRP6 81 1.020 5.458 40.007 48.794 -99.200 -91.000 HIS 89 0.900 12.359 40.709 39.001 -99.200 -91.000 PHE 95 1.000 11.100 42.450 45.775 -99.200 -91.000 PHE 96 1.000 17.993 36.533 46.970 -99.200 -91.000 TRP 100 1.040 7.561 36.293 59.243 -99.200 -91.000 TRP6 100 1.020 7.624 38.015 60.876 -99.200 -91.000 HIS 101 0.900 4.744 30.031 61.940 -99.200 -91.000 PHE 110 1.000 -2.163 39.065 65.400 -99.200 -91.000 PHE 139 1.000 4.039 39.225 72.767 -99.200 -91.000 PHE 157 1.000 9.806 29.009 57.718 -99.200 -91.000 PHE 169 1.000 9.282 37.724 46.052 -99.200 -91.000 HIS 175 0.900 13.309 37.292 60.448 -99.200 -91.000 TYR 180 0.840 9.921 37.868 64.881 -99.200 -91.000 PHE 185 1.000 12.568 24.480 66.930 -99.200 -91.000 TYR 197 0.840 14.045 18.541 65.370 -99.200 -91.000 PHE 207 1.000 12.290 24.817 62.934 -99.200 -91.000 PHE 231 1.000 27.607 38.025 68.773 -99.200 -91.000 TYR 234 0.840 12.038 42.449 68.651 -99.200 -91.000 TYR 248 0.840 27.010 24.034 64.980 -99.200 -91.000 TYR 256 0.840 22.828 21.860 55.036 -99.200 -91.000 TYR 260 0.840 21.526 36.752 51.553 -99.200 -91.000 HIS 262 0.900 20.777 40.644 56.219 -99.200 -91.000 HIS 269 0.900 37.654 39.587 69.691 -99.200 -91.000 PHE 278 1.000 27.893 31.838 54.082 -99.200 -91.000 PHE 282 1.000 28.759 38.340 57.787 -99.200 -91.000 PHE 288 1.000 26.903 48.555 58.886 -99.200 -91.000 TYR 307 0.840 23.153 51.600 54.925 -99.200 -91.000 TRP 310 1.040 19.688 56.619 58.320 -99.200 -91.000 TRP6 310 1.020 18.621 58.668 58.810 -99.200 -91.000 PHE 311 1.000 17.044 51.668 50.017 -99.200 -91.000 PHE 321 1.000 23.683 55.918 52.421 -99.200 -91.000 TYR 330 0.840 14.736 57.012 61.951 -99.200 -91.000 PHE 335 1.000 10.067 53.531 61.618 -99.200 -91.000 TYR 336 0.840 6.694 48.683 63.464 -99.200 -91.000 TYR 344 0.840 4.040 50.906 51.999 -99.200 -91.000 TYR 347 0.840 9.049 58.098 54.797 -99.200 -91.000 PHE 349 1.000 11.710 58.568 44.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q3rA4 SER 9 HA 0.00 -0.05 0.17 -0.75 4.49 3.86 2q3rA4 SER 9 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2q3rA4 SER 9 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2q3rA4 VAL 10 H 0.00 0.18 0.06 -0.55 8.24 7.93 2q3rA4 VAL 10 HA -0.01 0.05 0.46 -0.75 4.13 3.88 2q3rA4 VAL 10 HB -0.00 0.02 0.16 -0.04 2.12 2.26 2q3rA4 VAL 10 HG13 -0.03 -0.04 -0.11 -0.04 0.97 0.75 2q3rA4 VAL 10 HG23 -0.01 0.03 0.10 -0.04 0.95 1.02 2q3rA4 PRO 11 HA 0.01 0.15 0.33 -0.51 4.44 4.43 2q3rA4 PRO 11 HB2 -0.01 -0.18 0.17 -0.04 2.28 2.21 2q3rA4 PRO 11 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 2q3rA4 PRO 11 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.01 2q3rA4 PRO 11 HG3 -0.00 0.11 0.12 -0.04 2.03 2.23 2q3rA4 PRO 11 HD2 -0.02 -0.03 0.22 -0.04 3.68 3.80 2q3rA4 PRO 11 HD3 -0.01 0.42 0.38 -0.04 3.65 4.41 2q3rA4 LEU 12 H -0.03 0.04 -0.14 -0.55 8.37 7.69 2q3rA4 LEU 12 HA 0.01 0.14 0.38 -0.75 4.35 4.13 2q3rA4 LEU 12 HB2 -0.08 -0.02 -0.05 -0.04 1.64 1.45 2q3rA4 LEU 12 HB3 -0.01 -0.00 -0.14 -0.04 1.64 1.45 2q3rA4 LEU 12 HG -0.05 -0.02 -0.37 -0.04 1.64 1.16 2q3rA4 LEU 12 HD13 -0.34 -0.03 -0.01 -0.04 0.93 0.51 2q3rA4 LEU 12 HD23 0.05 0.02 -0.14 -0.04 0.89 0.79 2q3rA4 LEU 13 H 0.02 0.38 -0.52 -0.55 8.37 7.71 2q3rA4 LEU 13 HA 0.14 -0.02 0.86 -0.75 4.35 4.57 2q3rA4 LEU 13 HB2 0.02 0.07 0.12 -0.04 1.64 1.80 2q3rA4 LEU 13 HB3 0.05 0.04 0.23 -0.04 1.64 1.92 2q3rA4 LEU 13 HG -0.01 -0.04 -0.00 -0.04 1.64 1.55 2q3rA4 LEU 13 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 2q3rA4 LEU 13 HD23 0.03 -0.05 -0.35 -0.04 0.89 0.47 2q3rA4 THR 14 H 0.06 0.29 -0.44 -0.55 8.28 7.64 2q3rA4 THR 14 HA 0.05 0.18 0.86 -0.75 4.39 4.72 2q3rA4 THR 14 HB 0.04 -0.03 0.03 -0.04 4.32 4.32 2q3rA4 THR 14 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.95 2q3rA4 PRO 15 HA 0.06 0.34 0.31 -0.51 4.44 4.64 2q3rA4 PRO 15 HB2 0.03 -0.10 -0.01 -0.04 2.28 2.16 2q3rA4 PRO 15 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2q3rA4 PRO 15 HG2 0.03 -0.08 0.07 -0.04 2.03 2.01 2q3rA4 PRO 15 HG3 0.04 0.19 0.08 -0.04 2.03 2.30 2q3rA4 PRO 15 HD2 0.04 -0.00 0.19 -0.04 3.68 3.86 2q3rA4 PRO 15 HD3 0.05 0.29 0.25 -0.04 3.65 4.20 2q3rA4 TYR 16 H 0.08 0.34 0.21 -0.55 8.29 8.37 2q3rA4 TYR 16 HA -0.00 0.08 0.64 -0.75 4.56 4.52 2q3rA4 TYR 16 HB2 -0.01 0.20 -0.18 -0.04 3.06 3.04 2q3rA4 TYR 16 HB3 -0.02 -0.05 -0.07 -0.04 2.98 2.79 2q3rA4 TYR 16 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.93 2q3rA4 TYR 16 HE2 -0.01 -0.08 -0.07 -0.04 6.85 6.65 2q3rA4 LYS 17 H -0.70 0.17 0.11 -0.55 8.42 7.44 2q3rA4 LYS 17 HA -0.21 0.26 0.81 -0.75 4.32 4.42 2q3rA4 LYS 17 HB2 -0.19 -0.02 -0.01 -0.04 1.87 1.60 2q3rA4 LYS 17 HB3 -0.29 -0.01 0.04 -0.04 1.79 1.49 2q3rA4 LYS 17 HG2 -0.12 -0.02 -0.16 -0.04 1.46 1.12 2q3rA4 LYS 17 HG3 -0.14 -0.03 -0.34 -0.04 1.46 0.91 2q3rA4 LYS 17 HD2 -0.09 0.09 -0.22 -0.04 1.69 1.44 2q3rA4 LYS 17 HD3 -0.08 -0.05 -0.15 -0.04 1.68 1.36 2q3rA4 LYS 17 HE2 -0.08 -0.12 -0.56 -0.04 2.99 2.19 2q3rA4 LYS 17 HE3 -0.06 0.01 -0.24 -0.04 2.99 2.67 2q3rA4 MET 18 H -0.07 0.55 0.16 -0.55 8.47 8.56 2q3rA4 MET 18 HA -0.02 0.17 0.88 -0.75 4.52 4.79 2q3rA4 MET 18 HB2 0.20 0.05 -0.16 -0.04 2.15 2.20 2q3rA4 MET 18 HB3 0.07 -0.01 0.13 -0.04 2.03 2.18 2q3rA4 MET 18 HG2 0.16 -0.00 -0.24 -0.04 2.63 2.51 2q3rA4 MET 18 HG3 0.16 0.03 -0.04 -0.04 2.56 2.67 2q3rA4 MET 18 HE3 -0.81 -0.01 -0.14 -0.04 2.10 1.09 2q3rA4 GLY 19 H 0.01 0.21 0.02 -0.55 8.43 8.13 2q3rA4 GLY 19 HA2 0.00 0.04 0.42 -0.51 4.01 3.97 2q3rA4 GLY 19 HA3 0.06 0.12 0.47 -0.51 4.01 4.15 2q3rA4 ARG 20 H -0.14 0.47 0.32 -0.55 8.46 8.56 2q3rA4 ARG 20 HA -0.15 0.04 0.41 -0.75 4.34 3.89 2q3rA4 ARG 20 HB2 -0.24 0.10 -0.21 -0.04 1.90 1.51 2q3rA4 ARG 20 HB3 -0.58 0.01 -0.08 -0.04 1.80 1.12 2q3rA4 ARG 20 HG2 -0.20 -0.02 -0.01 -0.04 1.67 1.40 2q3rA4 ARG 20 HG3 -0.19 -0.03 0.07 -0.04 1.67 1.48 2q3rA4 ARG 20 HD2 -0.10 -0.06 0.05 -0.04 3.22 3.08 2q3rA4 ARG 20 HD3 -0.12 0.05 0.14 -0.04 3.22 3.26 2q3rA4 PHE 21 H -0.15 0.17 0.30 -0.55 8.34 8.11 2q3rA4 PHE 21 HA -0.02 0.11 0.62 -0.75 4.62 4.57 2q3rA4 PHE 21 HB2 -0.10 -0.02 0.04 -0.04 3.15 3.03 2q3rA4 PHE 21 HB3 -0.03 0.06 -0.00 -0.04 3.06 3.05 2q3rA4 PHE 21 HD2 -0.00 0.13 0.11 -0.04 7.28 7.48 2q3rA4 PHE 21 HE2 0.16 0.05 0.02 -0.04 7.38 7.56 2q3rA4 PHE 21 HZ 0.20 0.15 -0.02 -0.04 7.32 7.61 2q3rA4 ASN 22 H 0.09 0.18 0.18 -0.55 8.53 8.43 2q3rA4 ASN 22 HA -0.00 0.15 0.82 -0.75 4.76 4.98 2q3rA4 ASN 22 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 2q3rA4 ASN 22 HB3 0.00 0.04 -0.07 -0.04 2.79 2.73 2q3rA4 ASN 22 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.96 2q3rA4 ASN 22 HD22 0.01 -0.02 0.07 -0.04 7.74 7.76 2q3rA4 LEU 23 H 0.02 0.46 0.25 -0.55 8.37 8.55 2q3rA4 LEU 23 HA -0.03 0.40 0.90 -0.75 4.35 4.87 2q3rA4 LEU 23 HB2 0.06 -0.05 0.15 -0.04 1.64 1.75 2q3rA4 LEU 23 HB3 -0.06 0.16 0.13 -0.04 1.64 1.83 2q3rA4 LEU 23 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 2q3rA4 LEU 23 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2q3rA4 LEU 23 HD23 -0.09 -0.02 -0.27 -0.04 0.89 0.47 2q3rA4 SER 24 H -0.08 0.45 0.27 -0.55 8.46 8.56 2q3rA4 SER 24 HA 0.02 -0.00 0.44 -0.75 4.49 4.19 2q3rA4 SER 24 HB2 0.03 0.06 0.03 -0.04 3.95 4.03 2q3rA4 SER 24 HB3 0.09 -0.09 0.02 -0.04 3.93 3.91 2q3rA4 HIS 25 H -0.33 0.29 -0.19 -0.55 8.41 7.64 2q3rA4 HIS 25 HA 0.04 0.16 0.05 -0.75 4.63 4.12 2q3rA4 HIS 25 HB2 0.04 -0.04 0.12 -0.04 3.26 3.34 2q3rA4 HIS 25 HB3 0.03 0.15 -0.14 -0.04 3.20 3.19 2q3rA4 HIS 25 HD2 0.04 0.06 -0.22 -0.04 6.97 6.80 2q3rA4 HIS 25 HE1 0.13 0.25 0.08 -0.04 7.75 8.16 2q3rA4 ARG 26 H 0.15 0.83 0.31 -0.55 8.46 9.20 2q3rA4 ARG 26 HA 0.04 0.13 0.70 -0.75 4.34 4.46 2q3rA4 ARG 26 HB2 0.04 -0.03 0.22 -0.04 1.90 2.08 2q3rA4 ARG 26 HB3 -0.03 -0.18 0.28 -0.04 1.80 1.83 2q3rA4 ARG 26 HG2 0.01 -0.08 -0.06 -0.04 1.67 1.49 2q3rA4 ARG 26 HG3 0.06 0.27 -0.01 -0.04 1.67 1.96 2q3rA4 ARG 26 HD2 0.01 -0.01 0.09 -0.04 3.22 3.28 2q3rA4 ARG 26 HD3 -0.06 0.07 0.10 -0.04 3.22 3.29 2q3rA4 VAL 27 H 0.61 0.10 -0.26 -0.55 8.24 8.14 2q3rA4 VAL 27 HA 0.28 0.10 0.69 -0.75 4.13 4.45 2q3rA4 VAL 27 HB 0.09 0.01 0.09 -0.04 2.12 2.27 2q3rA4 VAL 27 HG13 -0.07 -0.02 -0.22 -0.04 0.97 0.61 2q3rA4 VAL 27 HG23 0.16 0.01 -0.11 -0.04 0.95 0.96 2q3rA4 VAL 28 H 0.24 0.60 0.39 -0.55 8.24 8.92 2q3rA4 VAL 28 HA 0.10 0.37 0.90 -0.75 4.13 4.75 2q3rA4 VAL 28 HB -0.07 -0.15 -0.16 -0.04 2.12 1.70 2q3rA4 VAL 28 HG13 -0.45 0.00 -0.41 -0.04 0.97 0.07 2q3rA4 VAL 28 HG23 0.03 0.04 -0.19 -0.04 0.95 0.80 2q3rA4 LEU 29 H -0.09 0.45 0.29 -0.55 8.37 8.48 2q3rA4 LEU 29 HA -0.13 0.12 0.68 -0.75 4.35 4.27 2q3rA4 LEU 29 HB2 -1.85 0.09 0.15 -0.04 1.64 -0.01 2q3rA4 LEU 29 HB3 -0.48 -0.07 0.26 -0.04 1.64 1.31 2q3rA4 LEU 29 HG -0.29 0.05 -0.22 -0.04 1.64 1.14 2q3rA4 LEU 29 HD13 -0.55 -0.00 0.01 -0.04 0.93 0.35 2q3rA4 LEU 29 HD23 -0.58 0.00 -0.03 -0.04 0.89 0.25 2q3rA4 ALA 30 H -0.01 0.45 0.10 -0.55 8.40 8.39 2q3rA4 ALA 30 HA -0.09 0.05 0.30 -0.75 4.34 3.84 2q3rA4 ALA 30 HB3 -0.04 -0.06 -0.26 -0.04 1.41 1.02 2q3rA4 PRO 31 HA -0.05 0.21 -0.08 -0.51 4.44 4.01 2q3rA4 PRO 31 HB2 -0.21 -0.15 -0.11 -0.04 2.28 1.77 2q3rA4 PRO 31 HB3 -0.16 0.17 -0.07 -0.04 2.02 1.92 2q3rA4 PRO 31 HG2 -0.21 -0.06 -0.01 -0.04 2.03 1.70 2q3rA4 PRO 31 HG3 -0.22 -0.02 -0.08 -0.04 2.03 1.67 2q3rA4 PRO 31 HD2 -0.05 -0.02 0.06 -0.04 3.68 3.62 2q3rA4 PRO 31 HD3 -0.08 0.15 0.03 -0.04 3.65 3.71 2q3rA4 LEU 32 H 0.01 0.19 -0.06 -0.55 8.37 7.95 2q3rA4 LEU 32 HA -0.12 0.06 0.80 -0.75 4.35 4.34 2q3rA4 LEU 32 HB2 -0.00 0.05 0.06 -0.04 1.64 1.70 2q3rA4 LEU 32 HB3 -0.16 0.04 -0.09 -0.04 1.64 1.38 2q3rA4 LEU 32 HG -0.09 0.44 -0.55 -0.04 1.64 1.41 2q3rA4 LEU 32 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.72 2q3rA4 LEU 32 HD23 -0.19 -0.07 -0.14 -0.04 0.89 0.45 2q3rA4 THR 33 H -0.11 0.11 0.04 -0.55 8.28 7.77 2q3rA4 THR 33 HA -0.08 -0.01 0.47 -0.75 4.39 4.02 2q3rA4 THR 33 HB -0.00 0.02 0.12 -0.04 4.32 4.42 2q3rA4 THR 33 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 2q3rA4 ARG 34 H -0.06 -0.01 0.27 -0.55 8.46 8.11 2q3rA4 ARG 34 HA -0.12 0.36 0.95 -0.75 4.34 4.78 2q3rA4 ARG 34 HB2 -0.25 -0.15 0.02 -0.04 1.90 1.47 2q3rA4 ARG 34 HB3 -0.28 0.16 0.10 -0.04 1.80 1.74 2q3rA4 ARG 34 HG2 -0.12 0.18 -0.02 -0.04 1.67 1.67 2q3rA4 ARG 34 HG3 -0.27 -0.01 -0.01 -0.04 1.67 1.34 2q3rA4 ARG 34 HD2 -0.21 0.04 -0.53 -0.04 3.22 2.49 2q3rA4 ARG 34 HD3 -0.15 -0.09 -0.13 -0.04 3.22 2.81 2q3rA4 GLN 35 H -0.02 -0.13 0.05 -0.55 8.47 7.83 2q3rA4 GLN 35 HA 0.02 -0.00 0.09 -0.75 4.36 3.71 2q3rA4 GLN 35 HB2 0.07 0.39 -0.16 -0.04 2.15 2.41 2q3rA4 GLN 35 HB3 0.08 0.07 0.12 -0.04 2.02 2.25 2q3rA4 GLN 35 HG2 0.10 -0.11 -0.19 -0.04 2.40 2.16 2q3rA4 GLN 35 HG3 0.12 -0.06 -0.31 -0.04 2.39 2.10 2q3rA4 GLN 35 HE21 0.18 -0.11 0.01 -0.04 6.97 7.01 2q3rA4 GLN 35 HE22 0.16 0.30 0.01 -0.04 7.69 8.12 2q3rA4 ARG 36 H -0.17 -0.04 -0.00 -0.55 8.46 7.70 2q3rA4 ARG 36 HA -0.28 0.17 0.75 -0.75 4.34 4.24 2q3rA4 ARG 36 HB2 -0.62 -0.08 -0.13 -0.04 1.90 1.02 2q3rA4 ARG 36 HB3 -0.74 -0.12 0.09 -0.04 1.80 0.99 2q3rA4 ARG 36 HG2 -0.35 -0.11 -0.15 -0.04 1.67 1.02 2q3rA4 ARG 36 HG3 -0.34 0.44 -0.46 -0.04 1.67 1.28 2q3rA4 ARG 36 HD2 -1.29 -0.08 -0.14 -0.04 3.22 1.67 2q3rA4 ARG 36 HD3 -1.50 -0.15 -0.13 -0.04 3.22 1.39 2q3rA4 SER 37 H -0.15 0.69 0.08 -0.55 8.46 8.54 2q3rA4 SER 37 HA -0.31 0.17 0.69 -0.75 4.49 4.28 2q3rA4 SER 37 HB2 -0.09 -0.05 -0.34 -0.04 3.95 3.43 2q3rA4 SER 37 HB3 -0.21 -0.00 -0.63 -0.04 3.93 3.04 2q3rA4 TYR 38 H -0.76 0.30 -0.26 -0.55 8.29 7.02 2q3rA4 TYR 38 HA 0.02 -0.08 0.30 -0.75 4.56 4.05 2q3rA4 TYR 38 HB2 -0.03 0.04 0.07 -0.04 3.06 3.10 2q3rA4 TYR 38 HB3 0.01 -0.02 0.01 -0.04 2.98 2.93 2q3rA4 TYR 38 HD2 -0.00 -0.05 -0.01 -0.04 7.15 7.05 2q3rA4 TYR 38 HE2 0.06 0.02 0.07 -0.04 6.85 6.96 2q3rA4 GLY 39 H 0.16 0.09 0.17 -0.55 8.43 8.31 2q3rA4 GLY 39 HA2 0.12 0.00 0.34 -0.51 4.01 3.97 2q3rA4 GLY 39 HA3 0.09 0.08 0.40 -0.51 4.01 4.07 2q3rA4 ASN 40 H 0.06 0.36 -0.22 -0.55 8.53 8.19 2q3rA4 ASN 40 HA 0.02 0.16 0.02 -0.75 4.76 4.20 2q3rA4 ASN 40 HB2 0.10 0.24 0.34 -0.04 2.88 3.53 2q3rA4 ASN 40 HB3 0.04 -0.13 0.17 -0.04 2.79 2.82 2q3rA4 ASN 40 HD21 0.25 -0.01 -0.08 -0.04 7.03 7.15 2q3rA4 ASN 40 HD22 0.36 0.02 -0.08 -0.04 7.74 8.01 2q3rA4 VAL 41 H -0.03 0.47 -0.67 -0.55 8.24 7.46 2q3rA4 VAL 41 HA -0.16 0.12 0.81 -0.75 4.13 4.15 2q3rA4 VAL 41 HB -0.04 0.07 -0.00 -0.04 2.12 2.11 2q3rA4 VAL 41 HG13 -0.07 0.04 -0.09 -0.04 0.97 0.81 2q3rA4 VAL 41 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.75 2q3rA4 PRO 42 HA -0.47 -0.04 0.40 -0.51 4.44 3.82 2q3rA4 PRO 42 HB2 -0.66 0.10 -0.16 -0.04 2.28 1.52 2q3rA4 PRO 42 HB3 -1.18 0.01 0.02 -0.04 2.02 0.83 2q3rA4 PRO 42 HG2 -1.96 0.11 0.03 -0.04 2.03 0.17 2q3rA4 PRO 42 HG3 -1.17 -0.01 0.05 -0.04 2.03 0.86 2q3rA4 PRO 42 HD2 -0.34 0.07 0.20 -0.04 3.68 3.57 2q3rA4 PRO 42 HD3 -0.41 0.21 0.30 -0.04 3.65 3.71 2q3rA4 GLN 43 H -0.35 0.11 0.23 -0.55 8.47 7.91 2q3rA4 GLN 43 HA -0.29 0.30 1.01 -0.75 4.36 4.63 2q3rA4 GLN 43 HB2 -1.61 -0.00 0.19 -0.04 2.15 0.69 2q3rA4 GLN 43 HB3 -0.77 -0.05 0.19 -0.04 2.02 1.34 2q3rA4 GLN 43 HG2 -0.41 0.04 -0.01 -0.04 2.40 1.97 2q3rA4 GLN 43 HG3 -0.76 0.05 0.16 -0.04 2.39 1.79 2q3rA4 GLN 43 HE21 0.01 -0.10 -0.05 -0.04 6.97 6.79 2q3rA4 GLN 43 HE22 -0.10 0.45 -0.12 -0.04 7.69 7.87 2q3rA4 PRO 44 HA -0.03 0.09 0.44 -0.51 4.44 4.43 2q3rA4 PRO 44 HB2 -0.02 0.02 0.05 -0.04 2.28 2.28 2q3rA4 PRO 44 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2q3rA4 PRO 44 HG2 -0.04 0.04 0.10 -0.04 2.03 2.09 2q3rA4 PRO 44 HG3 -0.06 0.10 0.10 -0.04 2.03 2.14 2q3rA4 PRO 44 HD2 -0.17 0.08 0.24 -0.04 3.68 3.79 2q3rA4 PRO 44 HD3 -0.15 0.25 0.28 -0.04 3.65 3.98 2q3rA4 HIS 45 H -0.34 0.11 -0.36 -0.55 8.41 7.28 2q3rA4 HIS 45 HA 0.10 0.07 0.51 -0.75 4.63 4.55 2q3rA4 HIS 45 HB2 0.21 0.27 0.19 -0.04 3.26 3.90 2q3rA4 HIS 45 HB3 0.08 -0.07 0.12 -0.04 3.20 3.28 2q3rA4 HIS 45 HD2 0.00 0.01 -0.18 -0.04 6.97 6.76 2q3rA4 HIS 45 HE1 -0.67 0.00 0.11 -0.04 7.75 7.15 2q3rA4 ALA 46 H 0.11 0.67 -0.19 -0.55 8.40 8.45 2q3rA4 ALA 46 HA 0.38 0.08 0.50 -0.75 4.34 4.54 2q3rA4 ALA 46 HB3 0.24 0.01 0.09 -0.04 1.41 1.72 2q3rA4 ALA 47 H 0.13 0.22 -0.19 -0.55 8.40 8.01 2q3rA4 ALA 47 HA 0.18 0.07 0.44 -0.75 4.34 4.27 2q3rA4 ALA 47 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 2q3rA4 ILE 48 H 0.12 0.22 -0.28 -0.55 8.25 7.76 2q3rA4 ILE 48 HA 0.06 0.07 0.46 -0.75 4.18 4.02 2q3rA4 ILE 48 HB 0.09 0.11 0.19 -0.04 1.89 2.23 2q3rA4 ILE 48 HG12 0.10 0.09 0.10 -0.04 1.49 1.74 2q3rA4 ILE 48 HG13 0.08 -0.05 0.04 -0.04 1.21 1.24 2q3rA4 ILE 48 HG23 0.06 0.00 -0.02 -0.04 0.93 0.93 2q3rA4 ILE 48 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.84 2q3rA4 TYR 49 H 0.07 0.42 -0.00 -0.55 8.29 8.24 2q3rA4 TYR 49 HA -0.32 0.05 0.34 -0.75 4.56 3.89 2q3rA4 TYR 49 HB2 -1.18 0.01 0.09 -0.04 3.06 1.95 2q3rA4 TYR 49 HB3 -0.38 -0.03 0.23 -0.04 2.98 2.76 2q3rA4 TYR 49 HD2 -0.97 0.04 -0.04 -0.04 7.15 6.14 2q3rA4 TYR 49 HE2 -0.46 0.01 0.00 -0.04 6.85 6.36 2q3rA4 TYR 50 H 0.08 0.61 -0.09 -0.55 8.29 8.33 2q3rA4 TYR 50 HA -0.41 0.08 0.48 -0.75 4.56 3.95 2q3rA4 TYR 50 HB2 -0.03 0.08 0.03 -0.04 3.06 3.10 2q3rA4 TYR 50 HB3 -0.34 -0.02 -0.09 -0.04 2.98 2.49 2q3rA4 TYR 50 HD2 0.14 0.07 -0.08 -0.04 7.15 7.25 2q3rA4 TYR 50 HE2 0.36 0.01 -0.03 -0.04 6.85 7.15 2q3rA4 SER 51 H 0.03 0.35 -0.26 -0.55 8.46 8.04 2q3rA4 SER 51 HA -0.04 0.01 0.38 -0.75 4.49 4.08 2q3rA4 SER 51 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 2q3rA4 SER 51 HB3 0.03 0.03 0.20 -0.04 3.93 4.15 2q3rA4 GLN 52 H -0.02 0.63 -0.15 -0.55 8.47 8.39 2q3rA4 GLN 52 HA 0.26 -0.03 0.42 -0.75 4.36 4.26 2q3rA4 GLN 52 HB2 -0.10 0.20 0.11 -0.04 2.15 2.32 2q3rA4 GLN 52 HB3 0.01 -0.10 0.05 -0.04 2.02 1.93 2q3rA4 GLN 52 HG2 0.25 -0.11 0.04 -0.04 2.40 2.54 2q3rA4 GLN 52 HG3 0.06 0.29 -0.02 -0.04 2.39 2.67 2q3rA4 GLN 52 HE21 0.11 0.33 0.13 -0.04 6.97 7.51 2q3rA4 GLN 52 HE22 0.25 -0.12 0.03 -0.04 7.69 7.81 2q3rA4 ARG 53 H -0.14 0.20 -0.46 -0.55 8.46 7.51 2q3rA4 ARG 53 HA 0.10 0.38 0.85 -0.75 4.34 4.91 2q3rA4 ARG 53 HB2 -0.39 0.02 0.14 -0.04 1.90 1.62 2q3rA4 ARG 53 HB3 -0.52 -0.13 0.19 -0.04 1.80 1.29 2q3rA4 ARG 53 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 2q3rA4 ARG 53 HG3 -0.24 -0.08 -0.09 -0.04 1.67 1.22 2q3rA4 ARG 53 HD2 -1.08 0.05 -0.01 -0.04 3.22 2.14 2q3rA4 ARG 53 HD3 -0.62 -0.13 -0.06 -0.04 3.22 2.37 2q3rA4 THR 54 H 0.02 0.37 -0.43 -0.55 8.28 7.68 2q3rA4 THR 54 HA 0.03 0.03 0.73 -0.75 4.39 4.42 2q3rA4 THR 54 HB -0.01 0.11 0.13 -0.04 4.32 4.52 2q3rA4 THR 54 HG23 0.00 0.05 -0.13 -0.04 1.22 1.11 2q3rA4 THR 55 H 0.10 0.15 0.19 -0.55 8.28 8.17 2q3rA4 THR 55 HA 0.09 0.19 0.76 -0.75 4.39 4.67 2q3rA4 THR 55 HB 0.18 0.05 -0.02 -0.04 4.32 4.49 2q3rA4 THR 55 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.11 2q3rA4 PRO 56 HA 0.05 0.14 0.54 -0.51 4.44 4.67 2q3rA4 PRO 56 HB2 0.05 -0.04 0.17 -0.04 2.28 2.42 2q3rA4 PRO 56 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 2q3rA4 PRO 56 HG2 0.04 -0.04 0.10 -0.04 2.03 2.09 2q3rA4 PRO 56 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 2q3rA4 PRO 56 HD2 0.08 0.03 0.17 -0.04 3.68 3.92 2q3rA4 PRO 56 HD3 0.06 0.13 0.24 -0.04 3.65 4.03 2q3rA4 GLY 57 H 0.05 0.71 0.39 -0.55 8.43 9.04 2q3rA4 GLY 57 HA2 0.04 0.10 0.51 -0.51 4.01 4.15 2q3rA4 GLY 57 HA3 0.01 -0.03 0.69 -0.51 4.01 4.17 2q3rA4 GLY 58 H 0.05 0.62 0.05 -0.55 8.43 8.61 2q3rA4 GLY 58 HA2 -0.20 0.11 0.78 -0.51 4.01 4.19 2q3rA4 GLY 58 HA3 0.09 0.01 0.32 -0.51 4.01 3.92 2q3rA4 PHE 59 H 0.10 0.24 0.17 -0.55 8.34 8.30 2q3rA4 PHE 59 HA -0.08 0.22 0.89 -0.75 4.62 4.90 2q3rA4 PHE 59 HB2 -0.15 0.04 -0.03 -0.04 3.15 2.96 2q3rA4 PHE 59 HB3 -0.12 -0.03 0.06 -0.04 3.06 2.92 2q3rA4 PHE 59 HD2 -0.25 0.12 -0.11 -0.04 7.28 7.00 2q3rA4 PHE 59 HE2 -0.65 -0.07 -0.28 -0.04 7.38 6.34 2q3rA4 PHE 59 HZ -0.66 -0.08 -0.29 -0.04 7.32 6.25 2q3rA4 LEU 60 H 0.15 0.73 0.35 -0.55 8.37 9.06 2q3rA4 LEU 60 HA -0.30 0.14 0.95 -0.75 4.35 4.38 2q3rA4 LEU 60 HB2 0.02 -0.03 0.02 -0.04 1.64 1.60 2q3rA4 LEU 60 HB3 0.01 0.03 -0.09 -0.04 1.64 1.56 2q3rA4 LEU 60 HG -0.22 0.00 -0.06 -0.04 1.64 1.33 2q3rA4 LEU 60 HD13 -0.01 -0.06 -0.35 -0.04 0.93 0.47 2q3rA4 LEU 60 HD23 -0.18 0.02 -0.24 -0.04 0.89 0.45 2q3rA4 ILE 61 H -0.28 0.58 0.14 -0.55 8.25 8.15 2q3rA4 ILE 61 HA -0.14 0.18 0.91 -0.75 4.18 4.37 2q3rA4 ILE 61 HB -0.20 0.01 -0.02 -0.04 1.89 1.65 2q3rA4 ILE 61 HG12 -0.25 -0.03 -0.23 -0.04 1.49 0.94 2q3rA4 ILE 61 HG13 -1.00 0.00 -0.34 -0.04 1.21 -0.17 2q3rA4 ILE 61 HG23 -0.10 0.03 -0.13 -0.04 0.93 0.69 2q3rA4 ILE 61 HD13 -0.16 -0.03 -0.20 -0.04 0.88 0.46 2q3rA4 THR 62 H -0.35 0.47 0.30 -0.55 8.28 8.16 2q3rA4 THR 62 HA 0.12 0.16 0.52 -0.75 4.39 4.43 2q3rA4 THR 62 HB 0.08 -0.05 0.10 -0.04 4.32 4.41 2q3rA4 THR 62 HG23 -1.01 0.05 -0.07 -0.04 1.22 0.15 2q3rA4 GLU 63 H 0.38 0.14 0.10 -0.55 8.60 8.68 2q3rA4 GLU 63 HA -0.05 -0.17 0.19 -0.75 4.29 3.51 2q3rA4 GLU 63 HB2 -0.04 -0.17 -0.16 -0.04 2.09 1.68 2q3rA4 GLU 63 HB3 0.11 0.37 0.02 -0.04 1.99 2.45 2q3rA4 GLU 63 HG2 0.35 -0.08 0.00 -0.04 2.34 2.57 2q3rA4 GLU 63 HG3 0.12 0.18 -0.19 -0.04 2.34 2.41 2q3rA4 ALA 64 H -0.41 -0.03 -0.03 -0.55 8.40 7.39 2q3rA4 ALA 64 HA -0.51 0.14 0.27 -0.75 4.34 3.48 2q3rA4 ALA 64 HB3 -1.97 -0.03 -0.05 -0.04 1.41 -0.69 2q3rA4 THR 65 H -0.27 0.29 0.16 -0.55 8.28 7.92 2q3rA4 THR 65 HA 0.20 0.33 0.83 -0.75 4.39 4.99 2q3rA4 THR 65 HB -0.08 0.01 0.02 -0.04 4.32 4.22 2q3rA4 THR 65 HG23 0.35 -0.05 -0.55 -0.04 1.22 0.93 2q3rA4 GLY 66 H 0.41 0.85 0.38 -0.55 8.43 9.53 2q3rA4 GLY 66 HA2 0.27 0.01 0.40 -0.51 4.01 4.18 2q3rA4 GLY 66 HA3 0.34 0.06 0.41 -0.51 4.01 4.31 2q3rA4 VAL 67 H -0.14 0.17 0.35 -0.55 8.24 8.06 2q3rA4 VAL 67 HA 0.14 0.20 0.81 -0.75 4.13 4.53 2q3rA4 VAL 67 HB -0.27 0.17 -0.03 -0.04 2.12 1.94 2q3rA4 VAL 67 HG13 -0.71 0.05 -0.00 -0.04 0.97 0.27 2q3rA4 VAL 67 HG23 -0.41 -0.01 -0.04 -0.04 0.95 0.45 2q3rA4 SER 68 H -0.60 0.16 0.11 -0.55 8.46 7.58 2q3rA4 SER 68 HA -1.61 0.20 0.59 -0.75 4.49 2.92 2q3rA4 SER 68 HB2 -0.49 -0.02 0.21 -0.04 3.95 3.61 2q3rA4 SER 68 HB3 -0.29 0.22 -0.18 -0.04 3.93 3.64 2q3rA4 ASP 69 H -0.94 0.23 0.18 -0.55 8.40 7.33 2q3rA4 ASP 69 HA -0.47 0.16 0.47 -0.75 4.63 4.04 2q3rA4 ASP 69 HB2 0.04 0.07 0.14 -0.04 2.71 2.91 2q3rA4 ASP 69 HB3 0.17 0.01 0.12 -0.04 2.70 2.95 2q3rA4 THR 70 H -0.47 -0.05 -0.32 -0.55 8.28 6.90 2q3rA4 THR 70 HA -0.11 0.37 0.93 -0.75 4.39 4.83 2q3rA4 THR 70 HB 0.03 0.08 0.14 -0.04 4.32 4.53 2q3rA4 THR 70 HG23 -0.05 0.00 -0.04 -0.04 1.22 1.09 2q3rA4 ALA 71 H -0.68 0.27 -0.32 -0.55 8.40 7.12 2q3rA4 ALA 71 HA -1.57 0.06 0.68 -0.75 4.34 2.75 2q3rA4 ALA 71 HB3 -0.75 0.04 0.29 -0.04 1.41 0.95 2q3rA4 GLN 72 H -0.25 0.45 -0.50 -0.55 8.47 7.62 2q3rA4 GLN 72 HA -0.33 0.05 0.88 -0.75 4.36 4.20 2q3rA4 GLN 72 HB2 -0.06 0.13 -0.02 -0.04 2.15 2.16 2q3rA4 GLN 72 HB3 -0.20 0.03 -0.03 -0.04 2.02 1.78 2q3rA4 GLN 72 HG2 0.13 0.02 -0.04 -0.04 2.40 2.46 2q3rA4 GLN 72 HG3 0.07 0.02 0.03 -0.04 2.39 2.47 2q3rA4 GLN 72 HE21 -0.49 0.46 0.03 -0.04 6.97 6.94 2q3rA4 GLN 72 HE22 -0.07 0.16 -0.23 -0.04 7.69 7.51 2q3rA4 GLY 73 H -0.46 0.05 0.20 -0.55 8.43 7.67 2q3rA4 GLY 73 HA2 -0.33 0.08 0.88 -0.51 4.01 4.13 2q3rA4 GLY 73 HA3 -0.46 0.38 0.47 -0.51 4.01 3.88 2q3rA4 TYR 74 H -0.55 0.06 0.18 -0.55 8.29 7.43 2q3rA4 TYR 74 HA -0.33 0.18 0.72 -0.75 4.56 4.38 2q3rA4 TYR 74 HB2 0.00 -0.07 -0.06 -0.04 3.06 2.89 2q3rA4 TYR 74 HB3 -0.00 0.11 -0.05 -0.04 2.98 3.01 2q3rA4 TYR 74 HD2 0.12 -0.03 -0.03 -0.04 7.15 7.17 2q3rA4 TYR 74 HE2 0.22 -0.02 -0.07 -0.04 6.85 6.95 2q3rA4 GLN 75 H 0.17 0.18 0.07 -0.55 8.47 8.33 2q3rA4 GLN 75 HA 0.15 0.06 0.47 -0.75 4.36 4.28 2q3rA4 GLN 75 HB2 0.22 0.01 -0.04 -0.04 2.15 2.30 2q3rA4 GLN 75 HB3 0.46 0.03 0.02 -0.04 2.02 2.49 2q3rA4 GLN 75 HG2 0.29 -0.05 0.11 -0.04 2.40 2.71 2q3rA4 GLN 75 HG3 0.18 0.09 0.04 -0.04 2.39 2.67 2q3rA4 GLN 75 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.02 2q3rA4 GLN 75 HE22 0.23 -0.01 -0.01 -0.04 7.69 7.86 2q3rA4 ASP 76 H 0.13 0.12 0.14 -0.55 8.40 8.24 2q3rA4 ASP 76 HA 0.09 -0.01 0.20 -0.75 4.63 4.16 2q3rA4 ASP 76 HB2 0.10 0.41 -0.23 -0.04 2.71 2.94 2q3rA4 ASP 76 HB3 0.04 -0.15 -0.40 -0.04 2.70 2.15 2q3rA4 THR 77 H 0.11 0.20 -0.11 -0.55 8.28 7.93 2q3rA4 THR 77 HA 0.08 0.02 0.76 -0.75 4.39 4.50 2q3rA4 THR 77 HB 0.29 0.15 0.05 -0.04 4.32 4.78 2q3rA4 THR 77 HG23 0.27 -0.03 -0.15 -0.04 1.22 1.28 2q3rA4 PRO 78 HA -0.07 0.13 0.32 -0.51 4.44 4.32 2q3rA4 PRO 78 HB2 0.12 0.17 -0.02 -0.04 2.28 2.51 2q3rA4 PRO 78 HB3 -0.21 -0.05 -0.06 -0.04 2.02 1.66 2q3rA4 PRO 78 HG2 0.28 0.12 0.01 -0.04 2.03 2.40 2q3rA4 PRO 78 HG3 0.18 0.01 0.00 -0.04 2.03 2.19 2q3rA4 PRO 78 HD2 0.09 0.12 0.24 -0.04 3.68 4.09 2q3rA4 PRO 78 HD3 0.00 0.04 0.20 -0.04 3.65 3.85 2q3rA4 GLY 79 H -0.39 0.56 0.33 -0.55 8.43 8.39 2q3rA4 GLY 79 HA2 0.31 0.14 0.88 -0.51 4.01 4.83 2q3rA4 GLY 79 HA3 -0.07 -0.08 0.38 -0.51 4.01 3.73 2q3rA4 ILE 80 H 0.42 0.57 0.10 -0.55 8.25 8.80 2q3rA4 ILE 80 HA 0.29 0.02 0.39 -0.75 4.18 4.13 2q3rA4 ILE 80 HB 0.21 0.09 -0.18 -0.04 1.89 1.97 2q3rA4 ILE 80 HG12 0.11 -0.07 -0.04 -0.04 1.49 1.45 2q3rA4 ILE 80 HG13 0.31 -0.06 -0.12 -0.04 1.21 1.31 2q3rA4 ILE 80 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 2q3rA4 ILE 80 HD13 -0.18 0.05 -0.20 -0.04 0.88 0.51 2q3rA4 TRP 81 H 0.28 0.04 0.04 -0.55 7.97 7.79 2q3rA4 TRP 81 HA 0.08 0.34 0.99 -0.75 4.62 5.27 2q3rA4 TRP 81 HB2 0.05 0.06 0.13 -0.04 3.23 3.43 2q3rA4 TRP 81 HB3 0.06 0.01 -0.40 -0.04 3.23 2.86 2q3rA4 TRP 81 HD1 0.03 0.03 -0.17 -0.04 7.22 7.07 2q3rA4 TRP 81 HE1 0.04 0.02 -0.07 -0.04 10.20 10.15 2q3rA4 TRP 81 HE3 0.09 0.10 -0.36 -0.04 7.59 7.38 2q3rA4 TRP 81 HZ2 0.12 0.03 -0.08 -0.04 7.44 7.47 2q3rA4 TRP 81 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 2q3rA4 TRP 81 HH2 0.08 0.07 -0.06 -0.04 7.19 7.24 2q3rA4 THR 82 H -0.38 0.03 -0.00 -0.55 8.28 7.37 2q3rA4 THR 82 HA -0.11 0.31 0.94 -0.75 4.39 4.78 2q3rA4 THR 82 HB -0.33 -0.01 0.12 -0.04 4.32 4.06 2q3rA4 THR 82 HG23 -0.85 0.03 -0.09 -0.04 1.22 0.27 2q3rA4 LYS 83 H -0.08 0.21 0.15 -0.55 8.42 8.15 2q3rA4 LYS 83 HA -0.01 0.16 0.38 -0.75 4.32 4.09 2q3rA4 LYS 83 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.87 2q3rA4 LYS 83 HB3 -0.02 0.06 0.02 -0.04 1.79 1.82 2q3rA4 LYS 83 HG2 0.01 0.07 0.04 -0.04 1.46 1.54 2q3rA4 LYS 83 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 2q3rA4 LYS 83 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2q3rA4 LYS 83 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2q3rA4 LYS 83 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2q3rA4 LYS 83 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2q3rA4 GLU 84 H -0.17 0.03 -0.24 -0.55 8.60 7.67 2q3rA4 GLU 84 HA -0.06 0.10 0.31 -0.75 4.29 3.89 2q3rA4 GLU 84 HB2 -0.13 0.01 0.06 -0.04 2.09 1.99 2q3rA4 GLU 84 HB3 -0.33 -0.09 0.03 -0.04 1.99 1.56 2q3rA4 GLU 84 HG2 -0.07 0.06 -0.35 -0.04 2.34 1.94 2q3rA4 GLU 84 HG3 -0.06 0.02 -0.03 -0.04 2.34 2.23 2q3rA4 HIS 85 H -0.37 -0.02 -0.27 -0.55 8.41 7.20 2q3rA4 HIS 85 HA -0.10 0.09 0.40 -0.75 4.63 4.25 2q3rA4 HIS 85 HB2 -0.08 0.02 0.06 -0.04 3.26 3.22 2q3rA4 HIS 85 HB3 0.11 0.29 0.03 -0.04 3.20 3.59 2q3rA4 HIS 85 HD2 -0.25 0.02 -0.08 -0.04 6.97 6.62 2q3rA4 HIS 85 HE1 -3.54 0.01 -0.07 -0.04 7.75 4.11 2q3rA4 VAL 86 H 0.09 0.38 -0.22 -0.55 8.24 7.94 2q3rA4 VAL 86 HA 0.23 0.07 0.33 -0.75 4.13 4.00 2q3rA4 VAL 86 HB 0.05 0.11 0.21 -0.04 2.12 2.45 2q3rA4 VAL 86 HG13 0.06 0.01 -0.27 -0.04 0.97 0.72 2q3rA4 VAL 86 HG23 0.08 0.05 -0.00 -0.04 0.95 1.03 2q3rA4 GLU 87 H 0.04 0.50 -0.01 -0.55 8.60 8.59 2q3rA4 GLU 87 HA 0.04 0.05 0.42 -0.75 4.29 4.05 2q3rA4 GLU 87 HB2 0.01 -0.04 0.10 -0.04 2.09 2.13 2q3rA4 GLU 87 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2q3rA4 GLU 87 HG2 0.00 -0.06 -0.00 -0.04 2.34 2.24 2q3rA4 GLU 87 HG3 0.00 0.02 -0.17 -0.04 2.34 2.15 2q3rA4 ALA 88 H 0.04 0.44 -0.34 -0.55 8.40 8.00 2q3rA4 ALA 88 HA -0.04 0.00 0.51 -0.75 4.34 4.06 2q3rA4 ALA 88 HB3 -0.12 0.02 0.11 -0.04 1.41 1.37 2q3rA4 TRP 89 H 0.24 0.53 -0.04 -0.55 7.97 8.15 2q3rA4 TRP 89 HA 0.01 -0.00 0.59 -0.75 4.62 4.46 2q3rA4 TRP 89 HB2 0.00 0.17 0.18 -0.04 3.23 3.54 2q3rA4 TRP 89 HB3 -0.14 -0.05 -0.02 -0.04 3.23 2.98 2q3rA4 TRP 89 HD1 0.07 0.02 -0.11 -0.04 7.22 7.15 2q3rA4 TRP 89 HE1 -0.03 0.23 -0.05 -0.04 10.20 10.32 2q3rA4 TRP 89 HE3 0.13 -0.04 0.00 -0.04 7.59 7.63 2q3rA4 TRP 89 HZ2 -0.01 -0.00 -0.13 -0.04 7.44 7.26 2q3rA4 TRP 89 HZ3 0.15 -0.00 -0.06 -0.04 7.13 7.17 2q3rA4 TRP 89 HH2 0.09 -0.04 -0.05 -0.04 7.19 7.15 2q3rA4 LYS 90 H 0.13 0.36 -0.08 -0.55 8.42 8.27 2q3rA4 LYS 90 HA -0.00 0.28 0.49 -0.75 4.32 4.34 2q3rA4 LYS 90 HB2 0.04 0.14 0.18 -0.04 1.87 2.19 2q3rA4 LYS 90 HB3 0.02 -0.08 0.02 -0.04 1.79 1.71 2q3rA4 LYS 90 HG2 0.02 0.13 0.14 -0.04 1.46 1.70 2q3rA4 LYS 90 HG3 0.05 0.13 0.10 -0.04 1.46 1.70 2q3rA4 LYS 90 HD2 0.03 -0.09 0.05 -0.04 1.69 1.64 2q3rA4 LYS 90 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 2q3rA4 LYS 90 HE2 0.02 0.30 0.07 -0.04 2.99 3.34 2q3rA4 LYS 90 HE3 0.03 -0.10 -0.15 -0.04 2.99 2.74 2q3rA4 PRO 91 HA 0.03 0.05 0.50 -0.51 4.44 4.51 2q3rA4 PRO 91 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.21 2q3rA4 PRO 91 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2q3rA4 PRO 91 HG2 0.00 0.12 -0.01 -0.04 2.03 2.10 2q3rA4 PRO 91 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 2q3rA4 PRO 91 HD2 0.03 0.25 -0.15 -0.04 3.68 3.77 2q3rA4 PRO 91 HD3 0.02 0.07 0.09 -0.04 3.65 3.79 2q3rA4 ILE 92 H 0.10 0.36 -0.42 -0.55 8.25 7.74 2q3rA4 ILE 92 HA 0.12 -0.02 0.48 -0.75 4.18 4.00 2q3rA4 ILE 92 HB 0.40 0.22 0.15 -0.04 1.89 2.62 2q3rA4 ILE 92 HG12 0.13 -0.15 -0.11 -0.04 1.49 1.32 2q3rA4 ILE 92 HG13 0.05 0.03 -0.03 -0.04 1.21 1.21 2q3rA4 ILE 92 HG23 0.51 -0.01 -0.23 -0.04 0.93 1.16 2q3rA4 ILE 92 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.56 2q3rA4 VAL 93 H 0.07 0.64 0.00 -0.55 8.24 8.40 2q3rA4 VAL 93 HA 0.01 -0.03 0.37 -0.75 4.13 3.73 2q3rA4 VAL 93 HB -0.14 0.23 0.15 -0.04 2.12 2.32 2q3rA4 VAL 93 HG13 -0.19 -0.05 -0.29 -0.04 0.97 0.40 2q3rA4 VAL 93 HG23 -0.81 -0.01 -0.14 -0.04 0.95 -0.06 2q3rA4 ASP 94 H -0.00 0.60 -0.09 -0.55 8.40 8.37 2q3rA4 ASP 94 HA 0.08 0.04 0.38 -0.75 4.63 4.37 2q3rA4 ASP 94 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 2q3rA4 ASP 94 HB3 0.04 -0.06 0.00 -0.04 2.70 2.64 2q3rA4 ALA 95 H -0.00 0.43 -0.32 -0.55 8.40 7.96 2q3rA4 ALA 95 HA 0.01 -0.01 0.45 -0.75 4.34 4.02 2q3rA4 ALA 95 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 2q3rA4 VAL 96 H -0.17 0.42 -0.17 -0.55 8.24 7.77 2q3rA4 VAL 96 HA -0.17 0.06 0.34 -0.75 4.13 3.61 2q3rA4 VAL 96 HB -0.58 0.12 0.12 -0.04 2.12 1.74 2q3rA4 VAL 96 HG13 -0.41 0.00 -0.27 -0.04 0.97 0.25 2q3rA4 VAL 96 HG23 -0.98 0.04 -0.14 -0.04 0.95 -0.16 2q3rA4 HIS 97 H -0.22 0.64 -0.05 -0.55 8.41 8.23 2q3rA4 HIS 97 HA 0.02 0.05 0.43 -0.75 4.63 4.37 2q3rA4 HIS 97 HB2 0.01 0.08 0.12 -0.04 3.26 3.44 2q3rA4 HIS 97 HB3 0.03 -0.07 0.06 -0.04 3.20 3.17 2q3rA4 HIS 97 HD2 0.07 0.26 0.04 -0.04 6.97 7.30 2q3rA4 HIS 97 HE1 0.07 0.39 0.07 -0.04 7.75 8.24 2q3rA4 ALA 98 H 0.05 0.39 -0.52 -0.55 8.40 7.76 2q3rA4 ALA 98 HA 0.05 -0.05 0.41 -0.75 4.34 3.99 2q3rA4 ALA 98 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 2q3rA4 LYS 99 H 0.02 0.50 -0.28 -0.55 8.42 8.11 2q3rA4 LYS 99 HA 0.03 0.11 0.79 -0.75 4.32 4.50 2q3rA4 LYS 99 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 2q3rA4 LYS 99 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 2q3rA4 LYS 99 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.32 2q3rA4 LYS 99 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.29 2q3rA4 LYS 99 HD2 0.01 -0.14 -0.02 -0.04 1.69 1.50 2q3rA4 LYS 99 HD3 0.01 0.11 0.09 -0.04 1.68 1.85 2q3rA4 LYS 99 HE2 0.04 0.18 0.03 -0.04 2.99 3.19 2q3rA4 LYS 99 HE3 0.01 -0.16 0.03 -0.04 2.99 2.83 2q3rA4 GLY 100 H 0.07 0.54 -0.42 -0.55 8.43 8.07 2q3rA4 GLY 100 HA2 0.08 0.08 0.35 -0.51 4.01 4.01 2q3rA4 GLY 100 HA3 0.06 -0.08 0.42 -0.51 4.01 3.90 2q3rA4 GLY 101 H 0.07 0.32 -0.21 -0.55 8.43 8.07 2q3rA4 GLY 101 HA2 0.08 0.12 0.74 -0.51 4.01 4.44 2q3rA4 GLY 101 HA3 0.03 -0.02 0.24 -0.51 4.01 3.76 2q3rA4 ILE 102 H 0.14 0.80 0.36 -0.55 8.25 9.00 2q3rA4 ILE 102 HA 0.22 0.10 0.71 -0.75 4.18 4.46 2q3rA4 ILE 102 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 2q3rA4 ILE 102 HG12 -0.11 -0.07 -0.10 -0.04 1.49 1.17 2q3rA4 ILE 102 HG13 0.12 0.02 -0.02 -0.04 1.21 1.29 2q3rA4 ILE 102 HG23 -0.48 -0.02 -0.19 -0.04 0.93 0.20 2q3rA4 ILE 102 HD13 0.07 0.02 -0.19 -0.04 0.88 0.74 2q3rA4 PHE 103 H 0.47 0.17 0.10 -0.55 8.34 8.52 2q3rA4 PHE 103 HA 0.16 0.40 0.95 -0.75 4.62 5.38 2q3rA4 PHE 103 HB2 -0.00 0.04 -0.26 -0.04 3.15 2.88 2q3rA4 PHE 103 HB3 0.07 -0.05 0.11 -0.04 3.06 3.14 2q3rA4 PHE 103 HD2 -0.16 0.16 -0.06 -0.04 7.28 7.18 2q3rA4 PHE 103 HE2 -0.28 -0.02 -0.32 -0.04 7.38 6.73 2q3rA4 PHE 103 HZ -1.07 -0.06 -0.15 -0.04 7.32 6.01 2q3rA4 PHE 104 H 0.32 0.59 0.26 -0.55 8.34 8.96 2q3rA4 PHE 104 HA -0.11 0.25 0.91 -0.75 4.62 4.91 2q3rA4 PHE 104 HB2 0.22 0.01 -0.13 -0.04 3.15 3.21 2q3rA4 PHE 104 HB3 -0.01 -0.08 -0.45 -0.04 3.06 2.48 2q3rA4 PHE 104 HD2 0.13 -0.07 -0.71 -0.04 7.28 6.59 2q3rA4 PHE 104 HE2 -0.23 -0.00 -0.33 -0.04 7.38 6.78 2q3rA4 PHE 104 HZ 0.06 0.12 -0.18 -0.04 7.32 7.27 2q3rA4 CYS 105 H -0.67 0.60 0.26 -0.55 8.50 8.14 2q3rA4 CYS 105 HA -1.03 0.06 0.77 -0.75 4.58 3.62 2q3rA4 CYS 105 HB2 -3.18 0.03 0.02 -0.04 2.97 -0.20 2q3rA4 CYS 105 HB3 -1.04 0.03 0.16 -0.04 2.97 2.07 2q3rA4 GLN 106 H -0.37 0.21 0.09 -0.55 8.47 7.85 2q3rA4 GLN 106 HA -0.13 0.27 0.68 -0.75 4.36 4.43 2q3rA4 GLN 106 HB2 -0.17 0.01 -0.04 -0.04 2.15 1.90 2q3rA4 GLN 106 HB3 -0.24 0.09 -0.16 -0.04 2.02 1.67 2q3rA4 GLN 106 HG2 -0.10 -0.04 -0.35 -0.04 2.40 1.87 2q3rA4 GLN 106 HG3 -0.14 -0.01 -0.22 -0.04 2.39 1.98 2q3rA4 GLN 106 HE21 -0.72 -0.02 -0.14 -0.04 6.97 6.05 2q3rA4 GLN 106 HE22 -0.43 -0.01 -0.18 -0.04 7.69 7.03 2q3rA4 ILE 107 H -0.03 0.52 0.39 -0.55 8.25 8.58 2q3rA4 ILE 107 HA -0.05 0.28 1.09 -0.75 4.18 4.75 2q3rA4 ILE 107 HB -0.20 0.01 0.00 -0.04 1.89 1.66 2q3rA4 ILE 107 HG12 0.01 0.09 0.09 -0.04 1.49 1.64 2q3rA4 ILE 107 HG13 0.24 -0.16 0.09 -0.04 1.21 1.34 2q3rA4 ILE 107 HG23 -0.18 0.06 -0.22 -0.04 0.93 0.55 2q3rA4 ILE 107 HD13 0.04 0.00 -0.01 -0.04 0.88 0.87 2q3rA4 TRP 108 H 0.38 0.40 0.10 -0.55 7.97 8.30 2q3rA4 TRP 108 HA 0.44 0.18 0.79 -0.75 4.62 5.27 2q3rA4 TRP 108 HB2 -0.01 -0.03 0.09 -0.04 3.23 3.24 2q3rA4 TRP 108 HB3 0.15 0.00 -0.20 -0.04 3.23 3.14 2q3rA4 TRP 108 HD1 -0.03 0.07 -0.52 -0.04 7.22 6.70 2q3rA4 TRP 108 HE1 0.00 0.09 -0.30 -0.04 10.20 9.95 2q3rA4 TRP 108 HE3 -0.93 0.02 -0.12 -0.04 7.59 6.51 2q3rA4 TRP 108 HZ2 0.03 0.03 -0.07 -0.04 7.44 7.38 2q3rA4 TRP 108 HZ3 -1.37 0.05 -0.08 -0.04 7.13 5.69 2q3rA4 TRP 108 HH2 0.06 0.02 -0.06 -0.04 7.19 7.17 2q3rA4 HIS 109 H 0.28 0.32 0.06 -0.55 8.41 8.53 2q3rA4 HIS 109 HA -0.36 0.10 0.47 -0.75 4.63 4.09 2q3rA4 HIS 109 HB2 0.32 0.15 -0.08 -0.04 3.26 3.61 2q3rA4 HIS 109 HB3 0.26 -0.04 0.01 -0.04 3.20 3.39 2q3rA4 HIS 109 HD2 0.07 0.05 -0.06 -0.04 6.97 6.99 2q3rA4 HIS 109 HE1 -0.10 0.41 -0.01 -0.04 7.75 8.01 2q3rA4 VAL 110 H -0.46 0.22 -0.10 -0.55 8.24 7.35 2q3rA4 VAL 110 HA -0.19 0.03 0.46 -0.75 4.13 3.67 2q3rA4 VAL 110 HB -0.10 0.19 0.05 -0.04 2.12 2.22 2q3rA4 VAL 110 HG13 -1.25 -0.03 -0.04 -0.04 0.97 -0.38 2q3rA4 VAL 110 HG23 -0.22 0.03 -0.44 -0.04 0.95 0.28 2q3rA4 GLY 111 H 0.12 0.01 -0.33 -0.55 8.43 7.67 2q3rA4 GLY 111 HA2 -0.12 0.18 0.37 -0.51 4.01 3.93 2q3rA4 GLY 111 HA3 -0.03 -0.11 0.47 -0.51 4.01 3.83 2q3rA4 ARG 112 H -0.06 0.04 0.19 -0.55 8.46 8.07 2q3rA4 ARG 112 HA -0.03 0.08 0.21 -0.75 4.34 3.85 2q3rA4 ARG 112 HB2 -0.08 0.07 -0.01 -0.04 1.90 1.84 2q3rA4 ARG 112 HB3 -0.09 -0.07 -0.03 -0.04 1.80 1.57 2q3rA4 ARG 112 HG2 -0.11 -0.07 0.02 -0.04 1.67 1.47 2q3rA4 ARG 112 HG3 -0.16 0.02 -0.27 -0.04 1.67 1.23 2q3rA4 ARG 112 HD2 -0.14 -0.01 -0.16 -0.04 3.22 2.87 2q3rA4 ARG 112 HD3 -0.12 0.02 -0.08 -0.04 3.22 2.99 2q3rA4 VAL 113 H -0.02 0.46 -0.28 -0.55 8.24 7.85 2q3rA4 VAL 113 HA -0.12 0.07 0.50 -0.75 4.13 3.82 2q3rA4 VAL 113 HB 0.23 -0.09 0.18 -0.04 2.12 2.40 2q3rA4 VAL 113 HG13 0.08 -0.03 -0.02 -0.04 0.97 0.96 2q3rA4 VAL 113 HG23 -0.25 -0.00 0.01 -0.04 0.95 0.67 2q3rA4 SER 114 H 0.18 0.82 0.00 -0.55 8.46 8.92 2q3rA4 SER 114 HA 0.05 0.03 0.53 -0.75 4.49 4.35 2q3rA4 SER 114 HB2 -0.07 -0.05 -0.40 -0.04 3.95 3.39 2q3rA4 SER 114 HB3 0.03 0.11 -0.23 -0.04 3.93 3.80 2q3rA4 ASN 115 H 0.18 0.25 0.21 -0.55 8.53 8.63 2q3rA4 ASN 115 HA 0.04 0.24 0.58 -0.75 4.76 4.86 2q3rA4 ASN 115 HB2 -0.05 -0.07 0.33 -0.04 2.88 3.05 2q3rA4 ASN 115 HB3 -0.03 0.20 0.10 -0.04 2.79 3.02 2q3rA4 ASN 115 HD21 -0.27 -0.02 -0.03 -0.04 7.03 6.67 2q3rA4 ASN 115 HD22 -0.17 0.24 0.07 -0.04 7.74 7.84 2q3rA4 SER 116 H -0.03 0.17 0.19 -0.55 8.46 8.24 2q3rA4 SER 116 HA -0.01 0.36 0.28 -0.75 4.49 4.37 2q3rA4 SER 116 HB2 -0.03 0.21 0.07 -0.04 3.95 4.16 2q3rA4 SER 116 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 2q3rA4 GLY 117 H -0.15 0.05 -0.17 -0.55 8.43 7.61 2q3rA4 GLY 117 HA2 -0.17 0.07 0.39 -0.51 4.01 3.79 2q3rA4 GLY 117 HA3 -0.36 -0.00 0.25 -0.51 4.01 3.40 2q3rA4 PHE 118 H -0.06 0.30 -0.49 -0.55 8.34 7.54 2q3rA4 PHE 118 HA -0.00 0.11 0.73 -0.75 4.62 4.70 2q3rA4 PHE 118 HB2 -0.06 -0.02 0.09 -0.04 3.15 3.13 2q3rA4 PHE 118 HB3 -0.04 0.08 -0.00 -0.04 3.06 3.06 2q3rA4 PHE 118 HD2 -0.04 0.00 -0.11 -0.04 7.28 7.09 2q3rA4 PHE 118 HE2 -0.03 0.02 -0.18 -0.04 7.38 7.15 2q3rA4 PHE 118 HZ 0.02 -0.05 -0.12 -0.04 7.32 7.13 2q3rA4 GLN 119 H 0.02 0.36 -0.21 -0.55 8.47 8.09 2q3rA4 GLN 119 HA 0.03 0.20 1.06 -0.75 4.36 4.90 2q3rA4 GLN 119 HB2 0.01 0.11 0.02 -0.04 2.15 2.24 2q3rA4 GLN 119 HB3 0.01 -0.05 -0.07 -0.04 2.02 1.87 2q3rA4 GLN 119 HG2 0.05 0.16 -0.18 -0.04 2.40 2.38 2q3rA4 GLN 119 HG3 0.02 0.02 -0.42 -0.04 2.39 1.97 2q3rA4 GLN 119 HE21 -0.01 0.05 0.04 -0.04 6.97 7.00 2q3rA4 GLN 119 HE22 0.07 -0.05 -0.14 -0.04 7.69 7.53 2q3rA4 PRO 120 HA 0.03 0.02 0.44 -0.51 4.44 4.41 2q3rA4 PRO 120 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 2q3rA4 PRO 120 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 2q3rA4 PRO 120 HG2 -0.02 -0.10 -0.08 -0.04 2.03 1.79 2q3rA4 PRO 120 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 2q3rA4 PRO 120 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 2q3rA4 PRO 120 HD3 -0.00 0.36 0.31 -0.04 3.65 4.28 2q3rA4 ASN 121 H 0.01 0.13 0.19 -0.55 8.53 8.32 2q3rA4 ASN 121 HA 0.00 0.00 0.34 -0.75 4.76 4.36 2q3rA4 ASN 121 HB2 0.00 0.17 0.05 -0.04 2.88 3.06 2q3rA4 ASN 121 HB3 0.00 -0.01 0.16 -0.04 2.79 2.89 2q3rA4 ASN 121 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 2q3rA4 ASN 121 HD22 0.00 0.08 -0.16 -0.04 7.74 7.62 2q3rA4 GLY 122 H -0.00 0.32 -0.42 -0.55 8.43 7.78 2q3rA4 GLY 122 HA2 -0.02 0.34 0.33 -0.51 4.01 4.15 2q3rA4 GLY 122 HA3 -0.02 -0.09 0.35 -0.51 4.01 3.74 2q3rA4 LYS 123 H -0.00 0.37 -0.51 -0.55 8.42 7.72 2q3rA4 LYS 123 HA -0.01 0.02 0.38 -0.75 4.32 3.96 2q3rA4 LYS 123 HB2 -0.00 0.03 -0.07 -0.04 1.87 1.79 2q3rA4 LYS 123 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 2q3rA4 LYS 123 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2q3rA4 LYS 123 HG3 -0.00 0.10 -0.04 -0.04 1.46 1.47 2q3rA4 LYS 123 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.54 2q3rA4 LYS 123 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 2q3rA4 LYS 123 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2q3rA4 LYS 123 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2q3rA4 ALA 124 H -0.01 0.01 0.10 -0.55 8.40 7.95 2q3rA4 ALA 124 HA -0.01 0.04 0.32 -0.75 4.34 3.94 2q3rA4 ALA 124 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2q3rA4 PRO 125 HA 0.01 0.04 0.32 -0.51 4.44 4.30 2q3rA4 PRO 125 HB2 0.00 0.03 -0.21 -0.04 2.28 2.05 2q3rA4 PRO 125 HB3 0.02 0.13 -0.12 -0.04 2.02 2.00 2q3rA4 PRO 125 HG2 0.05 0.27 -0.29 -0.04 2.03 2.02 2q3rA4 PRO 125 HG3 0.04 -0.06 -0.30 -0.04 2.03 1.67 2q3rA4 PRO 125 HD2 0.01 0.35 -0.07 -0.04 3.68 3.92 2q3rA4 PRO 125 HD3 0.01 -0.02 -0.00 -0.04 3.65 3.60 2q3rA4 ILE 126 H -0.02 0.14 0.05 -0.55 8.25 7.87 2q3rA4 ILE 126 HA -0.06 0.21 0.87 -0.75 4.18 4.45 2q3rA4 ILE 126 HB -0.09 -0.03 -0.08 -0.04 1.89 1.65 2q3rA4 ILE 126 HG12 -0.03 0.06 0.05 -0.04 1.49 1.53 2q3rA4 ILE 126 HG13 -0.16 -0.09 -0.02 -0.04 1.21 0.89 2q3rA4 ILE 126 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.75 2q3rA4 ILE 126 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.59 2q3rA4 SER 127 H -0.11 0.69 0.13 -0.55 8.46 8.62 2q3rA4 SER 127 HA -0.14 -0.02 0.55 -0.75 4.49 4.12 2q3rA4 SER 127 HB2 -0.10 0.01 -0.26 -0.04 3.95 3.55 2q3rA4 SER 127 HB3 -0.13 0.37 -0.12 -0.04 3.93 4.02 2q3rA4 CYS 128 H -0.45 0.19 0.06 -0.55 8.50 7.75 2q3rA4 CYS 128 HA -0.68 -0.02 0.37 -0.75 4.58 3.50 2q3rA4 CYS 128 HB2 -1.19 -0.01 0.06 -0.04 2.97 1.78 2q3rA4 CYS 128 HB3 -2.62 -0.00 0.05 -0.04 2.97 0.36 2q3rA4 SER 129 H -0.26 0.03 -0.71 -0.55 8.46 6.97 2q3rA4 SER 129 HA -0.16 0.13 0.88 -0.75 4.49 4.58 2q3rA4 SER 129 HB2 -0.12 -0.13 0.17 -0.04 3.95 3.83 2q3rA4 SER 129 HB3 -0.18 0.04 -0.02 -0.04 3.93 3.74 2q3rA4 ASP 130 H -0.09 0.11 0.11 -0.55 8.40 7.98 2q3rA4 ASP 130 HA -0.07 0.48 0.59 -0.75 4.63 4.87 2q3rA4 ASP 130 HB2 -0.05 0.12 0.18 -0.04 2.71 2.91 2q3rA4 ASP 130 HB3 -0.06 -0.19 0.07 -0.04 2.70 2.48 2q3rA4 LYS 131 H -0.09 -0.06 -0.14 -0.55 8.42 7.57 2q3rA4 LYS 131 HA -0.06 0.04 0.38 -0.75 4.32 3.92 2q3rA4 LYS 131 HB2 -0.09 0.00 0.11 -0.04 1.87 1.85 2q3rA4 LYS 131 HB3 -0.07 0.09 0.04 -0.04 1.79 1.80 2q3rA4 LYS 131 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.36 2q3rA4 LYS 131 HG3 -0.08 -0.19 0.09 -0.04 1.46 1.25 2q3rA4 LYS 131 HD2 -0.08 0.14 0.12 -0.04 1.69 1.83 2q3rA4 LYS 131 HD3 -0.06 0.01 0.06 -0.04 1.68 1.64 2q3rA4 LYS 131 HE2 -0.06 -0.11 -0.03 -0.04 2.99 2.75 2q3rA4 LYS 131 HE3 -0.08 -0.09 -0.09 -0.04 2.99 2.69 2q3rA4 PRO 132 HA -0.04 0.08 0.43 -0.51 4.44 4.40 2q3rA4 PRO 132 HB2 -0.02 0.01 -0.05 -0.04 2.28 2.18 2q3rA4 PRO 132 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 2q3rA4 PRO 132 HG2 -0.04 -0.03 0.04 -0.04 2.03 1.96 2q3rA4 PRO 132 HG3 -0.03 0.00 0.07 -0.04 2.03 2.04 2q3rA4 PRO 132 HD2 -0.05 -0.01 0.22 -0.04 3.68 3.81 2q3rA4 PRO 132 HD3 -0.04 0.22 0.25 -0.04 3.65 4.03 2q3rA4 LEU 133 H -0.03 0.26 0.09 -0.55 8.37 8.14 2q3rA4 LEU 133 HA -0.16 0.13 0.84 -0.75 4.35 4.41 2q3rA4 LEU 133 HB2 -0.26 0.08 -0.07 -0.04 1.64 1.35 2q3rA4 LEU 133 HB3 -0.25 0.06 0.09 -0.04 1.64 1.50 2q3rA4 LEU 133 HG -0.98 -0.06 -0.29 -0.04 1.64 0.27 2q3rA4 LEU 133 HD13 -0.37 -0.03 -0.09 -0.04 0.93 0.39 2q3rA4 LEU 133 HD23 -1.02 0.01 -0.09 -0.04 0.89 -0.25 2q3rA4 MET 134 H -0.12 0.15 0.09 -0.55 8.47 8.04 2q3rA4 MET 134 HA -0.04 -0.02 0.34 -0.75 4.52 4.06 2q3rA4 MET 134 HB2 0.11 0.15 -0.02 -0.04 2.15 2.35 2q3rA4 MET 134 HB3 0.06 -0.08 0.19 -0.04 2.03 2.16 2q3rA4 MET 134 HG2 -0.09 -0.01 0.06 -0.04 2.63 2.54 2q3rA4 MET 134 HG3 -0.27 0.02 -0.10 -0.04 2.56 2.16 2q3rA4 MET 134 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2q3rA4 PRO 135 HA 0.02 0.15 0.25 -0.51 4.44 4.34 2q3rA4 PRO 135 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.21 2q3rA4 PRO 135 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.02 2q3rA4 PRO 135 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.94 2q3rA4 PRO 135 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.04 2q3rA4 PRO 135 HD2 -0.03 -0.00 0.12 -0.04 3.68 3.72 2q3rA4 PRO 135 HD3 -0.03 0.22 -0.22 -0.04 3.65 3.58 2q3rA4 GLN 136 H 0.01 0.01 -0.33 -0.55 8.47 7.61 2q3rA4 GLN 136 HA 0.01 0.10 0.41 -0.75 4.36 4.12 2q3rA4 GLN 136 HB2 0.01 0.01 0.07 -0.04 2.15 2.19 2q3rA4 GLN 136 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 2q3rA4 GLN 136 HG2 0.02 0.10 -0.21 -0.04 2.40 2.27 2q3rA4 GLN 136 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.29 2q3rA4 GLN 136 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2q3rA4 GLN 136 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2q3rA4 ILE 137 H 0.04 0.40 -0.26 -0.55 8.25 7.88 2q3rA4 ILE 137 HA 0.03 0.04 0.57 -0.75 4.18 4.07 2q3rA4 ILE 137 HB 0.11 0.09 0.24 -0.04 1.89 2.29 2q3rA4 ILE 137 HG12 0.05 0.00 -0.03 -0.04 1.49 1.46 2q3rA4 ILE 137 HG13 0.06 -0.08 0.04 -0.04 1.21 1.18 2q3rA4 ILE 137 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 2q3rA4 ILE 137 HD13 0.13 -0.01 0.02 -0.04 0.88 0.97 2q3rA4 ARG 138 H 0.01 0.17 0.26 -0.55 8.46 8.35 2q3rA4 ARG 138 HA 0.00 0.26 0.48 -0.75 4.34 4.33 2q3rA4 ARG 138 HB2 -0.00 -0.12 0.17 -0.04 1.90 1.91 2q3rA4 ARG 138 HB3 -0.01 0.18 -0.04 -0.04 1.80 1.89 2q3rA4 ARG 138 HG2 -0.00 -0.09 0.06 -0.04 1.67 1.60 2q3rA4 ARG 138 HG3 -0.00 0.17 -0.02 -0.04 1.67 1.78 2q3rA4 ARG 138 HD2 0.01 0.03 0.07 -0.04 3.22 3.29 2q3rA4 ARG 138 HD3 0.00 -0.12 0.09 -0.04 3.22 3.15 2q3rA4 SER 139 H -0.02 0.15 -0.35 -0.55 8.46 7.70 2q3rA4 SER 139 HA -0.04 0.14 0.44 -0.75 4.49 4.28 2q3rA4 SER 139 HB2 -0.05 0.10 -0.55 -0.04 3.95 3.41 2q3rA4 SER 139 HB3 -0.04 -0.03 -0.21 -0.04 3.93 3.61 2q3rA4 ASN 140 H -0.04 0.13 0.04 -0.55 8.53 8.11 2q3rA4 ASN 140 HA -0.03 0.06 0.32 -0.75 4.76 4.35 2q3rA4 ASN 140 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 2q3rA4 ASN 140 HB3 -0.04 0.03 0.14 -0.04 2.79 2.88 2q3rA4 ASN 140 HD21 -0.04 0.04 0.02 -0.04 7.03 7.01 2q3rA4 ASN 140 HD22 -0.05 -0.04 0.12 -0.04 7.74 7.73 2q3rA4 GLY 141 H -0.02 0.33 0.33 -0.55 8.43 8.53 2q3rA4 GLY 141 HA2 -0.01 -0.00 0.41 -0.51 4.01 3.90 2q3rA4 GLY 141 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.89 2q3rA4 ILE 142 H -0.02 0.61 -0.42 -0.55 8.25 7.87 2q3rA4 ILE 142 HA -0.01 0.02 0.30 -0.75 4.18 3.73 2q3rA4 ILE 142 HB -0.02 -0.08 -0.17 -0.04 1.89 1.58 2q3rA4 ILE 142 HG12 -0.02 -0.02 0.07 -0.04 1.49 1.49 2q3rA4 ILE 142 HG13 -0.02 0.42 0.10 -0.04 1.21 1.67 2q3rA4 ILE 142 HG23 -0.01 -0.02 0.07 -0.04 0.93 0.92 2q3rA4 ILE 142 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 2q3rA4 ASP 143 H -0.01 0.10 0.12 -0.55 8.40 8.06 2q3rA4 ASP 143 HA -0.01 0.22 0.66 -0.75 4.63 4.75 2q3rA4 ASP 143 HB2 -0.01 0.03 0.18 -0.04 2.71 2.88 2q3rA4 ASP 143 HB3 -0.01 0.00 0.10 -0.04 2.70 2.76 2q3rA4 GLU 144 H -0.01 -0.14 -0.62 -0.55 8.60 7.28 2q3rA4 GLU 144 HA -0.01 0.11 0.38 -0.75 4.29 4.02 2q3rA4 GLU 144 HB2 -0.02 -0.06 0.04 -0.04 2.09 2.02 2q3rA4 GLU 144 HB3 -0.02 -0.02 -0.09 -0.04 1.99 1.82 2q3rA4 GLU 144 HG2 -0.01 -0.53 0.22 -0.04 2.34 1.97 2q3rA4 GLU 144 HG3 -0.01 0.05 0.09 -0.04 2.34 2.43 2q3rA4 ALA 145 H -0.01 0.14 0.10 -0.55 8.40 8.09 2q3rA4 ALA 145 HA 0.01 0.34 0.88 -0.75 4.34 4.82 2q3rA4 ALA 145 HB3 0.03 0.03 -0.02 -0.04 1.41 1.40 2q3rA4 LEU 146 H 0.02 0.61 0.17 -0.55 8.37 8.62 2q3rA4 LEU 146 HA -0.10 -0.08 0.41 -0.75 4.35 3.83 2q3rA4 LEU 146 HB2 -0.08 0.06 -0.14 -0.04 1.64 1.45 2q3rA4 LEU 146 HB3 -0.09 0.03 0.09 -0.04 1.64 1.63 2q3rA4 LEU 146 HG -0.63 0.02 -0.29 -0.04 1.64 0.70 2q3rA4 LEU 146 HD13 -0.17 -0.02 0.02 -0.04 0.93 0.72 2q3rA4 LEU 146 HD23 -0.19 -0.00 -0.07 -0.04 0.89 0.59 2q3rA4 PHE 147 H 0.19 0.19 -0.02 -0.55 8.34 8.15 2q3rA4 PHE 147 HA -0.02 0.11 0.74 -0.75 4.62 4.69 2q3rA4 PHE 147 HB2 -0.04 0.12 0.19 -0.04 3.15 3.39 2q3rA4 PHE 147 HB3 -0.04 0.20 0.09 -0.04 3.06 3.27 2q3rA4 PHE 147 HD2 -0.04 0.14 0.05 -0.04 7.28 7.39 2q3rA4 PHE 147 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 2q3rA4 PHE 147 HZ -0.00 -0.05 -0.06 -0.04 7.32 7.17 2q3rA4 THR 148 H 0.04 0.06 0.27 -0.55 8.28 8.10 2q3rA4 THR 148 HA 0.01 0.03 0.38 -0.75 4.39 4.06 2q3rA4 THR 148 HB 0.02 0.03 0.19 -0.04 4.32 4.52 2q3rA4 THR 148 HG23 -0.01 0.05 -0.00 -0.04 1.22 1.22 2q3rA4 PRO 149 HA -0.01 0.04 0.38 -0.51 4.44 4.34 2q3rA4 PRO 149 HB2 -0.01 -0.06 0.08 -0.04 2.28 2.24 2q3rA4 PRO 149 HB3 -0.02 0.10 0.11 -0.04 2.02 2.17 2q3rA4 PRO 149 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 2q3rA4 PRO 149 HG3 0.00 0.04 0.14 -0.04 2.03 2.18 2q3rA4 PRO 149 HD2 -0.00 -0.00 0.22 -0.04 3.68 3.85 2q3rA4 PRO 149 HD3 0.02 0.14 0.26 -0.04 3.65 4.03 2q3rA4 PRO 150 HA -0.03 0.26 0.43 -0.51 4.44 4.59 2q3rA4 PRO 150 HB2 -0.08 0.05 -0.24 -0.04 2.28 1.97 2q3rA4 PRO 150 HB3 -0.06 -0.05 -0.21 -0.04 2.02 1.67 2q3rA4 PRO 150 HG2 -0.07 -0.20 -0.49 -0.04 2.03 1.22 2q3rA4 PRO 150 HG3 -0.08 0.11 -0.31 -0.04 2.03 1.71 2q3rA4 PRO 150 HD2 -0.04 0.18 -0.27 -0.04 3.68 3.51 2q3rA4 PRO 150 HD3 -0.04 0.06 -0.01 -0.04 3.65 3.62 2q3rA4 ARG 151 H -0.05 0.54 0.20 -0.55 8.46 8.59 2q3rA4 ARG 151 HA -0.05 0.05 0.67 -0.75 4.34 4.26 2q3rA4 ARG 151 HB2 -0.03 0.01 0.02 -0.04 1.90 1.86 2q3rA4 ARG 151 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.76 2q3rA4 ARG 151 HG2 -0.05 0.06 -0.33 -0.04 1.67 1.31 2q3rA4 ARG 151 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.54 2q3rA4 ARG 151 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 2q3rA4 ARG 151 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2q3rA4 ARG 152 H -0.06 0.08 0.01 -0.55 8.46 7.93 2q3rA4 ARG 152 HA -0.13 0.25 0.07 -0.75 4.34 3.78 2q3rA4 ARG 152 HB2 -0.08 -0.07 -0.04 -0.04 1.90 1.67 2q3rA4 ARG 152 HB3 -0.07 -0.07 0.03 -0.04 1.80 1.66 2q3rA4 ARG 152 HG2 -0.09 0.06 -0.25 -0.04 1.67 1.35 2q3rA4 ARG 152 HG3 -0.13 0.24 0.05 -0.04 1.67 1.79 2q3rA4 ARG 152 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2q3rA4 ARG 152 HD3 -0.06 -0.06 0.00 -0.04 3.22 3.05 2q3rA4 LEU 153 H -0.16 0.32 0.06 -0.55 8.37 8.05 2q3rA4 LEU 153 HA -0.08 0.01 0.34 -0.75 4.35 3.86 2q3rA4 LEU 153 HB2 -0.13 -0.03 -0.00 -0.04 1.64 1.43 2q3rA4 LEU 153 HB3 -0.10 -0.02 -0.11 -0.04 1.64 1.37 2q3rA4 LEU 153 HG -0.20 0.27 -0.82 -0.04 1.64 0.85 2q3rA4 LEU 153 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.64 2q3rA4 LEU 153 HD23 -0.10 0.02 -0.18 -0.04 0.89 0.59 2q3rA4 GLY 154 H -0.05 0.12 0.11 -0.55 8.43 8.07 2q3rA4 GLY 154 HA2 -0.04 0.10 0.44 -0.51 4.01 4.00 2q3rA4 GLY 154 HA3 -0.03 0.02 0.30 -0.51 4.01 3.78 2q3rA4 ILE 155 H -0.01 0.16 0.18 -0.55 8.25 8.03 2q3rA4 ILE 155 HA -0.04 0.13 0.43 -0.75 4.18 3.95 2q3rA4 ILE 155 HB 0.05 0.03 0.16 -0.04 1.89 2.09 2q3rA4 ILE 155 HG12 0.09 0.02 -0.00 -0.04 1.49 1.56 2q3rA4 ILE 155 HG13 0.09 0.03 -0.31 -0.04 1.21 0.98 2q3rA4 ILE 155 HG23 0.02 -0.00 0.11 -0.04 0.93 1.02 2q3rA4 ILE 155 HD13 0.26 -0.00 0.05 -0.04 0.88 1.14 2q3rA4 GLU 156 H 0.00 0.11 -0.09 -0.55 8.60 8.09 2q3rA4 GLU 156 HA 0.03 0.13 0.47 -0.75 4.29 4.16 2q3rA4 GLU 156 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 2q3rA4 GLU 156 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 2q3rA4 GLU 156 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 2q3rA4 GLU 156 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 2q3rA4 GLU 157 H -0.03 0.32 -1.15 -0.55 8.60 7.18 2q3rA4 GLU 157 HA -0.01 0.15 0.69 -0.75 4.29 4.36 2q3rA4 GLU 157 HB2 -0.06 0.32 -0.02 -0.04 2.09 2.29 2q3rA4 GLU 157 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 2q3rA4 GLU 157 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.14 2q3rA4 GLU 157 HG3 -0.03 -0.20 -0.04 -0.04 2.34 2.02 2q3rA4 ILE 158 H -0.09 0.36 -0.01 -0.55 8.25 7.96 2q3rA4 ILE 158 HA -0.08 0.02 0.32 -0.75 4.18 3.69 2q3rA4 ILE 158 HB -0.10 0.12 0.15 -0.04 1.89 2.02 2q3rA4 ILE 158 HG12 -1.32 -0.01 0.03 -0.04 1.49 0.15 2q3rA4 ILE 158 HG13 -0.52 -0.04 0.01 -0.04 1.21 0.63 2q3rA4 ILE 158 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 2q3rA4 ILE 158 HD13 -0.24 0.01 0.03 -0.04 0.88 0.64 2q3rA4 PRO 159 HA 0.05 0.04 0.38 -0.51 4.44 4.40 2q3rA4 PRO 159 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 2q3rA4 PRO 159 HB3 0.04 0.05 0.02 -0.04 2.02 2.09 2q3rA4 PRO 159 HG2 0.05 0.07 -0.01 -0.04 2.03 2.09 2q3rA4 PRO 159 HG3 0.07 0.04 0.02 -0.04 2.03 2.12 2q3rA4 PRO 159 HD2 0.02 0.15 -0.57 -0.04 3.68 3.23 2q3rA4 PRO 159 HD3 0.03 0.16 0.07 -0.04 3.65 3.87 2q3rA4 GLY 160 H 0.03 0.29 -0.32 -0.55 8.43 7.88 2q3rA4 GLY 160 HA2 0.04 0.07 0.47 -0.51 4.01 4.09 2q3rA4 GLY 160 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2q3rA4 ILE 161 H 0.06 0.49 -0.50 -0.55 8.25 7.75 2q3rA4 ILE 161 HA 0.12 0.13 0.80 -0.75 4.18 4.47 2q3rA4 ILE 161 HB 0.12 0.14 0.17 -0.04 1.89 2.27 2q3rA4 ILE 161 HG12 0.02 -0.05 -0.08 -0.04 1.49 1.34 2q3rA4 ILE 161 HG13 0.02 0.06 -0.23 -0.04 1.21 1.02 2q3rA4 ILE 161 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.87 2q3rA4 ILE 161 HD13 -0.06 -0.04 -0.23 -0.04 0.88 0.51 2q3rA4 VAL 162 H 0.09 0.64 0.20 -0.55 8.24 8.63 2q3rA4 VAL 162 HA -0.10 0.04 0.39 -0.75 4.13 3.71 2q3rA4 VAL 162 HB 0.03 0.06 0.08 -0.04 2.12 2.25 2q3rA4 VAL 162 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.70 2q3rA4 VAL 162 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.81 2q3rA4 ASN 163 H 0.08 0.38 -0.31 -0.55 8.53 8.12 2q3rA4 ASN 163 HA 0.07 0.06 0.43 -0.75 4.76 4.56 2q3rA4 ASN 163 HB2 0.05 0.13 0.12 -0.04 2.88 3.13 2q3rA4 ASN 163 HB3 0.06 0.03 -0.02 -0.04 2.79 2.82 2q3rA4 ASN 163 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2q3rA4 ASN 163 HD22 0.06 0.04 -0.17 -0.04 7.74 7.62 2q3rA4 ASP 164 H 0.16 0.46 -0.48 -0.55 8.40 7.99 2q3rA4 ASP 164 HA 0.07 0.09 0.60 -0.75 4.63 4.64 2q3rA4 ASP 164 HB2 0.21 0.15 0.13 -0.04 2.71 3.16 2q3rA4 ASP 164 HB3 0.00 0.06 0.02 -0.04 2.70 2.74 2q3rA4 PHE 165 H 0.36 0.34 -0.26 -0.55 8.34 8.23 2q3rA4 PHE 165 HA 0.03 0.07 0.54 -0.75 4.62 4.50 2q3rA4 PHE 165 HB2 -0.06 0.17 0.16 -0.04 3.15 3.38 2q3rA4 PHE 165 HB3 -0.05 -0.00 0.05 -0.04 3.06 3.01 2q3rA4 PHE 165 HD2 0.02 0.08 -0.04 -0.04 7.28 7.30 2q3rA4 PHE 165 HE2 0.15 0.02 -0.16 -0.04 7.38 7.35 2q3rA4 PHE 165 HZ 0.19 -0.19 -0.50 -0.04 7.32 6.79 2q3rA4 ARG 166 H 0.12 0.08 -0.43 -0.55 8.46 7.67 2q3rA4 ARG 166 HA 0.05 0.08 0.40 -0.75 4.34 4.11 2q3rA4 ARG 166 HB2 0.05 -0.03 0.04 -0.04 1.90 1.92 2q3rA4 ARG 166 HB3 0.06 0.11 0.22 -0.04 1.80 2.14 2q3rA4 ARG 166 HG2 0.03 0.02 -0.25 -0.04 1.67 1.43 2q3rA4 ARG 166 HG3 0.03 0.08 -0.13 -0.04 1.67 1.60 2q3rA4 ARG 166 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 2q3rA4 ARG 166 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 2q3rA4 LEU 167 H 0.06 0.60 0.01 -0.55 8.37 8.49 2q3rA4 LEU 167 HA 0.04 0.06 0.40 -0.75 4.35 4.10 2q3rA4 LEU 167 HB2 0.07 -0.01 0.15 -0.04 1.64 1.81 2q3rA4 LEU 167 HB3 0.08 0.10 0.20 -0.04 1.64 1.98 2q3rA4 LEU 167 HG 0.10 -0.00 -0.12 -0.04 1.64 1.58 2q3rA4 LEU 167 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 2q3rA4 LEU 167 HD23 0.13 0.01 0.08 -0.04 0.89 1.07 2q3rA4 ALA 168 H 0.02 0.35 -0.33 -0.55 8.40 7.90 2q3rA4 ALA 168 HA 0.05 0.19 0.52 -0.75 4.34 4.35 2q3rA4 ALA 168 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 2q3rA4 ALA 169 H -0.01 0.39 -0.29 -0.55 8.40 7.94 2q3rA4 ALA 169 HA -0.09 -0.01 0.33 -0.75 4.34 3.82 2q3rA4 ALA 169 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 2q3rA4 ARG 170 H 0.01 0.16 -0.63 -0.55 8.46 7.44 2q3rA4 ARG 170 HA 0.01 0.12 0.43 -0.75 4.34 4.14 2q3rA4 ARG 170 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 2q3rA4 ARG 170 HB3 0.03 0.16 0.23 -0.04 1.80 2.17 2q3rA4 ARG 170 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.58 2q3rA4 ARG 170 HG3 0.03 -0.05 -0.21 -0.04 1.67 1.40 2q3rA4 ARG 170 HD2 0.01 0.12 0.06 -0.04 3.22 3.38 2q3rA4 ARG 170 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 2q3rA4 ASN 171 H 0.03 0.71 0.10 -0.55 8.53 8.83 2q3rA4 ASN 171 HA 0.05 -0.04 0.42 -0.75 4.76 4.43 2q3rA4 ASN 171 HB2 0.07 0.27 0.20 -0.04 2.88 3.38 2q3rA4 ASN 171 HB3 0.09 -0.16 -0.02 -0.04 2.79 2.66 2q3rA4 ASN 171 HD21 0.06 -0.06 -0.17 -0.04 7.03 6.81 2q3rA4 ASN 171 HD22 0.05 -0.04 -0.09 -0.04 7.74 7.63 2q3rA4 ALA 172 H -0.02 0.58 -0.31 -0.55 8.40 8.10 2q3rA4 ALA 172 HA 0.13 -0.03 0.37 -0.75 4.34 4.05 2q3rA4 ALA 172 HB3 -0.17 0.05 0.05 -0.04 1.41 1.29 2q3rA4 MET 173 H 0.01 0.50 -0.13 -0.55 8.47 8.29 2q3rA4 MET 173 HA 0.04 0.15 0.36 -0.75 4.52 4.31 2q3rA4 MET 173 HB2 0.01 0.11 0.17 -0.04 2.15 2.39 2q3rA4 MET 173 HB3 0.01 -0.04 0.04 -0.04 2.03 2.00 2q3rA4 MET 173 HG2 -0.03 0.25 0.12 -0.04 2.63 2.93 2q3rA4 MET 173 HG3 -0.01 -0.00 0.07 -0.04 2.56 2.57 2q3rA4 MET 173 HE3 -0.08 -0.07 -0.30 -0.04 2.10 1.61 2q3rA4 GLU 174 H 0.03 0.44 -0.26 -0.55 8.60 8.27 2q3rA4 GLU 174 HA 0.02 -0.01 0.37 -0.75 4.29 3.92 2q3rA4 GLU 174 HB2 0.03 0.10 0.14 -0.04 2.09 2.33 2q3rA4 GLU 174 HB3 0.04 0.06 0.07 -0.04 1.99 2.12 2q3rA4 GLU 174 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 2q3rA4 GLU 174 HG3 0.02 -0.01 0.04 -0.04 2.34 2.36 2q3rA4 ALA 175 H 0.03 0.49 -0.27 -0.55 8.40 8.10 2q3rA4 ALA 175 HA 0.01 0.00 0.54 -0.75 4.34 4.14 2q3rA4 ALA 175 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.38 2q3rA4 GLY 176 H -0.01 0.41 -0.50 -0.55 8.43 7.78 2q3rA4 GLY 176 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 2q3rA4 GLY 176 HA3 0.00 0.04 0.66 -0.51 4.01 4.21 2q3rA4 PHE 177 H -0.07 0.32 -0.08 -0.55 8.34 7.96 2q3rA4 PHE 177 HA 0.01 0.01 0.42 -0.75 4.62 4.30 2q3rA4 PHE 177 HB2 -0.22 -0.04 -0.16 -0.04 3.15 2.70 2q3rA4 PHE 177 HB3 -0.27 0.04 0.07 -0.04 3.06 2.86 2q3rA4 PHE 177 HD2 -0.50 0.07 -0.08 -0.04 7.28 6.73 2q3rA4 PHE 177 HE2 -1.61 -0.01 -0.13 -0.04 7.38 5.59 2q3rA4 PHE 177 HZ -2.07 -0.04 -0.08 -0.04 7.32 5.09 2q3rA4 ASP 178 H 0.31 0.31 0.34 -0.55 8.40 8.80 2q3rA4 ASP 178 HA 0.18 0.12 0.53 -0.75 4.63 4.70 2q3rA4 ASP 178 HB2 0.31 -0.07 0.03 -0.04 2.71 2.94 2q3rA4 ASP 178 HB3 0.38 -0.01 0.07 -0.04 2.70 3.10 2q3rA4 GLY 179 H -0.35 0.22 0.07 -0.55 8.43 7.82 2q3rA4 GLY 179 HA2 -0.53 0.29 0.59 -0.51 4.01 3.85 2q3rA4 GLY 179 HA3 -2.17 -0.07 0.20 -0.51 4.01 1.46 2q3rA4 VAL 180 H -0.59 0.78 0.18 -0.55 8.24 8.06 2q3rA4 VAL 180 HA -0.31 0.14 0.97 -0.75 4.13 4.17 2q3rA4 VAL 180 HB -0.17 0.11 0.17 -0.04 2.12 2.18 2q3rA4 VAL 180 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.65 2q3rA4 VAL 180 HG23 -0.23 0.00 -0.11 -0.04 0.95 0.57 2q3rA4 GLU 181 H -0.08 0.61 0.03 -0.55 8.60 8.62 2q3rA4 GLU 181 HA -0.02 0.02 0.62 -0.75 4.29 4.15 2q3rA4 GLU 181 HB2 0.35 0.04 -0.21 -0.04 2.09 2.22 2q3rA4 GLU 181 HB3 0.10 0.03 -0.28 -0.04 1.99 1.79 2q3rA4 GLU 181 HG2 -0.05 -0.07 -0.17 -0.04 2.34 2.00 2q3rA4 GLU 181 HG3 0.00 0.02 -0.60 -0.04 2.34 1.72 2q3rA4 ILE 182 H -0.06 0.74 0.11 -0.55 8.25 8.49 2q3rA4 ILE 182 HA 0.10 0.13 0.73 -0.75 4.18 4.38 2q3rA4 ILE 182 HB -0.04 -0.03 0.30 -0.04 1.89 2.08 2q3rA4 ILE 182 HG12 0.05 -0.01 -0.02 -0.04 1.49 1.47 2q3rA4 ILE 182 HG13 -0.02 0.01 -0.02 -0.04 1.21 1.13 2q3rA4 ILE 182 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 2q3rA4 ILE 182 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.70 2q3rA4 HIS 183 H 0.30 0.81 0.32 -0.55 8.41 9.30 2q3rA4 HIS 183 HA 0.06 0.05 0.65 -0.75 4.63 4.63 2q3rA4 HIS 183 HB2 0.06 0.03 -0.15 -0.04 3.26 3.17 2q3rA4 HIS 183 HB3 0.35 -0.06 0.17 -0.04 3.20 3.62 2q3rA4 HIS 183 HD2 -0.41 -0.02 -0.14 -0.04 6.97 6.35 2q3rA4 HIS 183 HE1 0.26 -0.09 -0.38 -0.04 7.75 7.50 2q3rA4 GLY 184 H 0.16 0.53 0.27 -0.55 8.43 8.84 2q3rA4 GLY 184 HA2 0.17 0.01 0.81 -0.51 4.01 4.49 2q3rA4 GLY 184 HA3 0.10 0.00 0.34 -0.51 4.01 3.94 2q3rA4 ALA 185 H 0.62 0.09 -0.34 -0.55 8.40 8.22 2q3rA4 ALA 185 HA 0.17 0.18 0.96 -0.75 4.34 4.88 2q3rA4 ALA 185 HB3 0.15 -0.04 -0.26 -0.04 1.41 1.21 2q3rA4 ASN 186 H 0.16 0.12 0.07 -0.55 8.53 8.34 2q3rA4 ASN 186 HA 0.15 -0.01 0.29 -0.75 4.76 4.43 2q3rA4 ASN 186 HB2 0.51 0.06 -0.31 -0.04 2.88 3.10 2q3rA4 ASN 186 HB3 0.21 0.05 0.10 -0.04 2.79 3.11 2q3rA4 ASN 186 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 2q3rA4 ASN 186 HD22 0.21 0.04 -0.10 -0.04 7.74 7.84 2q3rA4 GLY 187 H 0.04 0.05 -0.27 -0.55 8.43 7.70 2q3rA4 GLY 187 HA2 -0.07 0.02 0.13 -0.51 4.01 3.57 2q3rA4 GLY 187 HA3 -0.19 0.25 0.30 -0.51 4.01 3.85 2q3rA4 TYR 188 H -0.02 0.34 -0.37 -0.55 8.29 7.69 2q3rA4 TYR 188 HA 0.01 0.26 0.71 -0.75 4.56 4.78 2q3rA4 TYR 188 HB2 -0.01 0.06 0.03 -0.04 3.06 3.10 2q3rA4 TYR 188 HB3 0.03 0.02 0.04 -0.04 2.98 3.03 2q3rA4 TYR 188 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.06 2q3rA4 TYR 188 HE2 0.30 -0.01 -0.04 -0.04 6.85 7.07 2q3rA4 LEU 189 H 0.15 0.23 -0.18 -0.55 8.37 8.02 2q3rA4 LEU 189 HA 0.07 -0.01 0.27 -0.75 4.35 3.92 2q3rA4 LEU 189 HB2 0.02 -0.07 -0.12 -0.04 1.64 1.43 2q3rA4 LEU 189 HB3 0.17 0.02 0.04 -0.04 1.64 1.83 2q3rA4 LEU 189 HG 0.20 0.02 -0.29 -0.04 1.64 1.52 2q3rA4 LEU 189 HD13 -0.05 0.00 0.02 -0.04 0.93 0.87 2q3rA4 LEU 189 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 2q3rA4 ILE 190 H 0.20 0.15 -0.18 -0.55 8.25 7.87 2q3rA4 ILE 190 HA 0.38 0.05 0.49 -0.75 4.18 4.34 2q3rA4 ILE 190 HB 0.12 0.07 0.20 -0.04 1.89 2.24 2q3rA4 ILE 190 HG12 -0.33 -0.03 -0.05 -0.04 1.49 1.04 2q3rA4 ILE 190 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.12 2q3rA4 ILE 190 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 2q3rA4 ILE 190 HD13 -0.30 0.03 -0.14 -0.04 0.88 0.43 2q3rA4 ASP 191 H 0.16 0.30 0.01 -0.55 8.40 8.33 2q3rA4 ASP 191 HA 0.12 0.03 0.37 -0.75 4.63 4.40 2q3rA4 ASP 191 HB2 0.13 0.02 -0.28 -0.04 2.71 2.55 2q3rA4 ASP 191 HB3 0.07 0.02 -0.21 -0.04 2.70 2.54 2q3rA4 GLN 192 H 0.11 0.32 -0.87 -0.55 8.47 7.48 2q3rA4 GLN 192 HA -0.02 0.07 0.21 -0.75 4.36 3.86 2q3rA4 GLN 192 HB2 0.05 0.21 -0.08 -0.04 2.15 2.29 2q3rA4 GLN 192 HB3 -0.11 -0.12 -0.08 -0.04 2.02 1.67 2q3rA4 GLN 192 HG2 -0.09 0.07 -0.07 -0.04 2.40 2.27 2q3rA4 GLN 192 HG3 -0.04 0.10 -0.37 -0.04 2.39 2.04 2q3rA4 GLN 192 HE21 -0.00 0.15 0.24 -0.04 6.97 7.31 2q3rA4 GLN 192 HE22 -0.04 0.56 0.12 -0.04 7.69 8.28 2q3rA4 PHE 193 H 0.34 0.48 -0.39 -0.55 8.34 8.21 2q3rA4 PHE 193 HA -0.04 0.01 0.61 -0.75 4.62 4.44 2q3rA4 PHE 193 HB2 0.18 0.15 0.24 -0.04 3.15 3.69 2q3rA4 PHE 193 HB3 0.12 0.15 0.08 -0.04 3.06 3.37 2q3rA4 PHE 193 HD2 -0.11 0.24 0.10 -0.04 7.28 7.47 2q3rA4 PHE 193 HE2 -0.57 -0.05 -0.02 -0.04 7.38 6.71 2q3rA4 PHE 193 HZ -0.69 -0.02 -0.04 -0.04 7.32 6.53 2q3rA4 MET 194 H 0.20 0.21 -0.01 -0.55 8.47 8.32 2q3rA4 MET 194 HA 0.14 0.11 0.37 -0.75 4.52 4.38 2q3rA4 MET 194 HB2 0.11 0.03 0.14 -0.04 2.15 2.39 2q3rA4 MET 194 HB3 0.09 -0.10 -0.03 -0.04 2.03 1.95 2q3rA4 MET 194 HG2 0.14 0.00 -0.08 -0.04 2.63 2.65 2q3rA4 MET 194 HG3 0.15 0.05 0.02 -0.04 2.56 2.73 2q3rA4 MET 194 HE3 0.09 -0.01 0.01 -0.04 2.10 2.15 2q3rA4 LYS 195 H 0.05 0.47 -0.17 -0.55 8.42 8.21 2q3rA4 LYS 195 HA 0.00 -0.06 0.61 -0.75 4.32 4.12 2q3rA4 LYS 195 HB2 -0.01 0.06 0.05 -0.04 1.87 1.92 2q3rA4 LYS 195 HB3 -0.02 0.03 -0.16 -0.04 1.79 1.60 2q3rA4 LYS 195 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2q3rA4 LYS 195 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 2q3rA4 LYS 195 HD2 -0.01 0.03 -0.24 -0.04 1.69 1.44 2q3rA4 LYS 195 HD3 0.01 -0.13 -0.08 -0.04 1.68 1.43 2q3rA4 LYS 195 HE2 0.01 0.08 0.14 -0.04 2.99 3.19 2q3rA4 LYS 195 HE3 0.05 -0.15 -0.01 -0.04 2.99 2.84 2q3rA4 ASP 196 H -0.02 0.03 0.28 -0.55 8.40 8.14 2q3rA4 ASP 196 HA -0.03 0.28 0.46 -0.75 4.63 4.58 2q3rA4 ASP 196 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 2q3rA4 ASP 196 HB3 -0.03 0.06 0.19 -0.04 2.70 2.88 2q3rA4 THR 197 H -0.03 0.11 -0.07 -0.55 8.28 7.74 2q3rA4 THR 197 HA -0.04 0.04 0.36 -0.75 4.39 3.99 2q3rA4 THR 197 HB -0.04 -0.03 0.06 -0.04 4.32 4.27 2q3rA4 THR 197 HG23 -0.03 -0.07 -0.03 -0.04 1.22 1.04 2q3rA4 VAL 198 H -0.05 0.19 -0.63 -0.55 8.24 7.20 2q3rA4 VAL 198 HA -0.09 0.15 0.87 -0.75 4.13 4.31 2q3rA4 VAL 198 HB -0.07 0.18 0.14 -0.04 2.12 2.32 2q3rA4 VAL 198 HG13 -0.13 -0.06 -0.07 -0.04 0.97 0.67 2q3rA4 VAL 198 HG23 -0.07 -0.04 -0.09 -0.04 0.95 0.70 2q3rA4 ASN 199 H -0.07 0.81 0.21 -0.55 8.53 8.94 2q3rA4 ASN 199 HA -0.18 -0.08 0.66 -0.75 4.76 4.41 2q3rA4 ASN 199 HB2 -0.10 0.19 0.14 -0.04 2.88 3.07 2q3rA4 ASN 199 HB3 -0.04 -0.05 0.06 -0.04 2.79 2.72 2q3rA4 ASN 199 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.94 2q3rA4 ASN 199 HD22 -0.07 -0.04 -0.20 -0.04 7.74 7.39 2q3rA4 ASP 200 H -0.11 0.09 0.14 -0.55 8.40 7.97 2q3rA4 ASP 200 HA -0.05 0.19 0.73 -0.75 4.63 4.75 2q3rA4 ASP 200 HB2 -0.05 -0.05 0.14 -0.04 2.71 2.71 2q3rA4 ASP 200 HB3 -0.06 0.14 -0.17 -0.04 2.70 2.57 2q3rA4 ARG 201 H -0.08 0.07 0.02 -0.55 8.46 7.92 2q3rA4 ARG 201 HA -0.05 0.06 0.45 -0.75 4.34 4.05 2q3rA4 ARG 201 HB2 -0.00 0.01 -0.10 -0.04 1.90 1.77 2q3rA4 ARG 201 HB3 -0.00 -0.15 0.05 -0.04 1.80 1.66 2q3rA4 ARG 201 HG2 -0.12 0.09 0.09 -0.04 1.67 1.69 2q3rA4 ARG 201 HG3 -0.18 -0.07 0.06 -0.04 1.67 1.43 2q3rA4 ARG 201 HD2 -0.35 0.05 0.06 -0.04 3.22 2.94 2q3rA4 ARG 201 HD3 -0.04 0.08 -0.23 -0.04 3.22 2.99 2q3rA4 THR 202 H -0.01 -0.02 0.20 -0.55 8.28 7.90 2q3rA4 THR 202 HA -0.00 0.26 0.81 -0.75 4.39 4.69 2q3rA4 THR 202 HB -0.00 -0.01 0.02 -0.04 4.32 4.29 2q3rA4 THR 202 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.17 2q3rA4 ASP 203 H 0.03 -0.07 0.13 -0.55 8.40 7.94 2q3rA4 ASP 203 HA 0.03 0.10 0.40 -0.75 4.63 4.41 2q3rA4 ASP 203 HB2 0.09 -0.02 0.17 -0.04 2.71 2.92 2q3rA4 ASP 203 HB3 0.05 0.04 0.17 -0.04 2.70 2.92 2q3rA4 GLU 204 H 0.02 0.10 0.15 -0.55 8.60 8.33 2q3rA4 GLU 204 HA -0.01 0.17 0.33 -0.75 4.29 4.02 2q3rA4 GLU 204 HB2 -0.09 0.05 0.13 -0.04 2.09 2.13 2q3rA4 GLU 204 HB3 -0.04 -0.00 0.14 -0.04 1.99 2.05 2q3rA4 GLU 204 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.27 2q3rA4 GLU 204 HG3 -0.24 -0.00 -0.12 -0.04 2.34 1.94 2q3rA4 TYR 205 H 0.18 -0.10 -0.75 -0.55 8.29 7.07 2q3rA4 TYR 205 HA 0.11 0.19 0.62 -0.75 4.56 4.74 2q3rA4 TYR 205 HB2 0.09 -0.09 -0.03 -0.04 3.06 2.98 2q3rA4 TYR 205 HB3 0.26 0.03 0.02 -0.04 2.98 3.24 2q3rA4 TYR 205 HD2 0.10 -0.05 0.01 -0.04 7.15 7.16 2q3rA4 TYR 205 HE2 0.07 0.00 -0.07 -0.04 6.85 6.80 2q3rA4 GLY 206 H 0.09 0.72 -0.25 -0.55 8.43 8.44 2q3rA4 GLY 206 HA2 0.06 0.21 0.67 -0.51 4.01 4.43 2q3rA4 GLY 206 HA3 0.02 -0.18 0.11 -0.51 4.01 3.45 2q3rA4 GLY 207 H -0.00 0.19 -0.01 -0.55 8.43 8.06 2q3rA4 GLY 207 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 2q3rA4 GLY 207 HA3 -0.01 0.14 0.98 -0.51 4.01 4.62 2q3rA4 SER 208 H -0.02 0.15 0.06 -0.55 8.46 8.11 2q3rA4 SER 208 HA -0.04 0.11 0.39 -0.75 4.49 4.20 2q3rA4 SER 208 HB2 -0.06 -0.08 0.17 -0.04 3.95 3.95 2q3rA4 SER 208 HB3 -0.03 0.10 0.13 -0.04 3.93 4.08 2q3rA4 LEU 209 H -0.10 0.12 0.16 -0.55 8.37 8.01 2q3rA4 LEU 209 HA -0.08 0.20 0.48 -0.75 4.35 4.20 2q3rA4 LEU 209 HB2 -0.11 0.01 0.12 -0.04 1.64 1.62 2q3rA4 LEU 209 HB3 -0.24 -0.06 0.16 -0.04 1.64 1.46 2q3rA4 LEU 209 HG -0.52 0.04 -0.21 -0.04 1.64 0.91 2q3rA4 LEU 209 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2q3rA4 LEU 209 HD23 -0.07 0.07 -0.18 -0.04 0.89 0.67 2q3rA4 GLN 210 H -0.26 0.08 0.00 -0.55 8.47 7.74 2q3rA4 GLN 210 HA -0.37 0.11 0.30 -0.75 4.36 3.65 2q3rA4 GLN 210 HB2 -0.09 -0.04 -0.01 -0.04 2.15 1.97 2q3rA4 GLN 210 HB3 0.03 0.08 -0.01 -0.04 2.02 2.08 2q3rA4 GLN 210 HG2 -0.72 0.06 0.02 -0.04 2.40 1.72 2q3rA4 GLN 210 HG3 -0.34 -0.09 0.06 -0.04 2.39 1.98 2q3rA4 GLN 210 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 2q3rA4 GLN 210 HE22 -0.06 -0.06 0.02 -0.04 7.69 7.55 2q3rA4 ASN 211 H -0.05 -0.06 -0.81 -0.55 8.53 7.07 2q3rA4 ASN 211 HA 0.01 0.14 0.41 -0.75 4.76 4.57 2q3rA4 ASN 211 HB2 -0.01 -0.13 -0.28 -0.04 2.88 2.42 2q3rA4 ASN 211 HB3 0.02 0.11 -0.62 -0.04 2.79 2.26 2q3rA4 ASN 211 HD21 -0.02 -0.14 0.04 -0.04 7.03 6.86 2q3rA4 ASN 211 HD22 -0.03 0.65 0.21 -0.04 7.74 8.53 2q3rA4 ARG 212 H 0.02 0.38 -0.28 -0.55 8.46 8.03 2q3rA4 ARG 212 HA 0.16 0.21 0.36 -0.75 4.34 4.31 2q3rA4 ARG 212 HB2 0.05 0.02 0.18 -0.04 1.90 2.10 2q3rA4 ARG 212 HB3 0.09 0.07 0.18 -0.04 1.80 2.10 2q3rA4 ARG 212 HG2 0.04 -0.11 0.01 -0.04 1.67 1.57 2q3rA4 ARG 212 HG3 0.01 0.29 -0.07 -0.04 1.67 1.86 2q3rA4 ARG 212 HD2 0.02 0.07 -0.33 -0.04 3.22 2.94 2q3rA4 ARG 212 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2q3rA4 CYS 213 H 0.12 0.27 -0.49 -0.55 8.50 7.85 2q3rA4 CYS 213 HA 0.16 0.08 0.52 -0.75 4.58 4.58 2q3rA4 CYS 213 HB2 0.41 0.08 -0.02 -0.04 2.97 3.40 2q3rA4 CYS 213 HB3 0.20 -0.07 0.09 -0.04 2.97 3.14 2q3rA4 LYS 214 H 0.13 0.55 -0.53 -0.55 8.42 8.01 2q3rA4 LYS 214 HA 0.06 0.02 0.37 -0.75 4.32 4.02 2q3rA4 LYS 214 HB2 -0.05 0.20 0.17 -0.04 1.87 2.15 2q3rA4 LYS 214 HB3 0.06 -0.01 0.15 -0.04 1.79 1.94 2q3rA4 LYS 214 HG2 -0.73 -0.06 -0.10 -0.04 1.46 0.54 2q3rA4 LYS 214 HG3 -0.13 -0.08 -0.22 -0.04 1.46 0.98 2q3rA4 LYS 214 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2q3rA4 LYS 214 HD3 -0.10 0.05 -0.01 -0.04 1.68 1.58 2q3rA4 LYS 214 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2q3rA4 LYS 214 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 2q3rA4 PHE 215 H 0.30 0.30 -0.10 -0.55 8.34 8.29 2q3rA4 PHE 215 HA -0.06 -0.02 0.32 -0.75 4.62 4.11 2q3rA4 PHE 215 HB2 -0.78 0.03 0.12 -0.04 3.15 2.48 2q3rA4 PHE 215 HB3 -0.44 0.13 0.12 -0.04 3.06 2.83 2q3rA4 PHE 215 HD2 -0.47 0.04 0.01 -0.04 7.28 6.81 2q3rA4 PHE 215 HE2 -0.31 -0.05 -0.14 -0.04 7.38 6.83 2q3rA4 PHE 215 HZ -0.32 -0.03 -0.15 -0.04 7.32 6.78 2q3rA4 PRO 216 HA -0.36 -0.01 0.45 -0.51 4.44 4.01 2q3rA4 PRO 216 HB2 -0.06 0.05 -0.04 -0.04 2.28 2.19 2q3rA4 PRO 216 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 2q3rA4 PRO 216 HG2 0.04 0.26 0.08 -0.04 2.03 2.37 2q3rA4 PRO 216 HG3 0.09 0.04 0.04 -0.04 2.03 2.15 2q3rA4 PRO 216 HD2 0.14 0.01 -0.44 -0.04 3.68 3.36 2q3rA4 PRO 216 HD3 0.17 0.14 0.08 -0.04 3.65 4.00 2q3rA4 LEU 217 H -0.04 0.61 -0.20 -0.55 8.37 8.20 2q3rA4 LEU 217 HA -0.24 0.00 0.40 -0.75 4.35 3.75 2q3rA4 LEU 217 HB2 0.03 0.14 0.13 -0.04 1.64 1.89 2q3rA4 LEU 217 HB3 0.04 -0.05 0.03 -0.04 1.64 1.61 2q3rA4 LEU 217 HG 0.01 0.10 0.08 -0.04 1.64 1.79 2q3rA4 LEU 217 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.88 2q3rA4 LEU 217 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.67 2q3rA4 GLU 218 H -0.10 0.53 -0.28 -0.55 8.60 8.20 2q3rA4 GLU 218 HA -0.03 0.03 0.46 -0.75 4.29 4.00 2q3rA4 GLU 218 HB2 -0.07 0.16 0.15 -0.04 2.09 2.29 2q3rA4 GLU 218 HB3 -0.02 -0.11 -0.01 -0.04 1.99 1.81 2q3rA4 GLU 218 HG2 0.05 -0.04 0.00 -0.04 2.34 2.31 2q3rA4 GLU 218 HG3 0.05 0.25 -0.01 -0.04 2.34 2.58 2q3rA4 ILE 219 H -0.34 0.44 -0.14 -0.55 8.25 7.65 2q3rA4 ILE 219 HA -0.21 -0.00 0.49 -0.75 4.18 3.70 2q3rA4 ILE 219 HB -0.43 0.13 0.17 -0.04 1.89 1.71 2q3rA4 ILE 219 HG12 -0.60 -0.07 0.05 -0.04 1.49 0.82 2q3rA4 ILE 219 HG13 -0.90 0.16 0.05 -0.04 1.21 0.48 2q3rA4 ILE 219 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.54 2q3rA4 ILE 219 HD13 -1.47 -0.03 -0.08 -0.04 0.88 -0.75 2q3rA4 VAL 220 H -0.25 0.56 -0.06 -0.55 8.24 7.94 2q3rA4 VAL 220 HA -0.15 0.00 0.33 -0.75 4.13 3.56 2q3rA4 VAL 220 HB -0.48 0.13 0.09 -0.04 2.12 1.82 2q3rA4 VAL 220 HG13 -0.25 -0.00 -0.10 -0.04 0.97 0.58 2q3rA4 VAL 220 HG23 -0.19 0.04 -0.01 -0.04 0.95 0.75 2q3rA4 ASP 221 H -0.24 0.32 -0.50 -0.55 8.40 7.42 2q3rA4 ASP 221 HA -0.02 0.02 0.33 -0.75 4.63 4.21 2q3rA4 ASP 221 HB2 0.04 0.09 0.14 -0.04 2.71 2.94 2q3rA4 ASP 221 HB3 -0.01 0.14 0.19 -0.04 2.70 2.98 2q3rA4 ALA 222 H -0.04 0.43 -0.00 -0.55 8.40 8.24 2q3rA4 ALA 222 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2q3rA4 ALA 222 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2q3rA4 VAL 223 H -0.02 0.44 -0.11 -0.55 8.24 8.00 2q3rA4 VAL 223 HA 0.00 0.05 0.41 -0.75 4.13 3.83 2q3rA4 VAL 223 HB -0.04 0.09 0.08 -0.04 2.12 2.21 2q3rA4 VAL 223 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 2q3rA4 VAL 223 HG23 0.05 0.04 0.02 -0.04 0.95 1.02 2q3rA4 ALA 224 H -0.03 0.58 -0.17 -0.55 8.40 8.23 2q3rA4 ALA 224 HA -0.01 0.02 0.15 -0.75 4.34 3.75 2q3rA4 ALA 224 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 2q3rA4 LYS 225 H 0.02 0.57 -0.09 -0.55 8.42 8.36 2q3rA4 LYS 225 HA 0.02 0.00 0.44 -0.75 4.32 4.03 2q3rA4 LYS 225 HB2 0.02 0.13 0.11 -0.04 1.87 2.10 2q3rA4 LYS 225 HB3 0.02 -0.09 0.05 -0.04 1.79 1.74 2q3rA4 LYS 225 HG2 0.04 -0.05 0.05 -0.04 1.46 1.45 2q3rA4 LYS 225 HG3 0.05 0.10 0.08 -0.04 1.46 1.64 2q3rA4 LYS 225 HD2 0.04 -0.02 -0.15 -0.04 1.69 1.52 2q3rA4 LYS 225 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 2q3rA4 LYS 225 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.98 2q3rA4 LYS 225 HE3 0.09 0.02 -0.02 -0.04 2.99 3.03 2q3rA4 GLU 226 H 0.01 0.30 -0.57 -0.55 8.60 7.79 2q3rA4 GLU 226 HA 0.01 0.07 0.74 -0.75 4.29 4.35 2q3rA4 GLU 226 HB2 0.02 -0.09 -0.00 -0.04 2.09 1.98 2q3rA4 GLU 226 HB3 0.00 0.10 0.13 -0.04 1.99 2.18 2q3rA4 GLU 226 HG2 0.02 0.11 -0.05 -0.04 2.34 2.37 2q3rA4 GLU 226 HG3 0.01 0.02 -0.21 -0.04 2.34 2.12 2q3rA4 ILE 227 H -0.00 0.23 -0.02 -0.55 8.25 7.90 2q3rA4 ILE 227 HA -0.00 0.18 0.96 -0.75 4.18 4.56 2q3rA4 ILE 227 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 2q3rA4 ILE 227 HG12 -0.04 0.08 -0.11 -0.04 1.49 1.38 2q3rA4 ILE 227 HG13 -0.04 0.12 -0.40 -0.04 1.21 0.85 2q3rA4 ILE 227 HG23 -0.03 0.02 -0.31 -0.04 0.93 0.58 2q3rA4 ILE 227 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 2q3rA4 GLY 228 H 0.00 0.76 0.20 -0.55 8.43 8.84 2q3rA4 GLY 228 HA2 0.01 0.04 0.42 -0.51 4.01 3.98 2q3rA4 GLY 228 HA3 0.01 0.16 0.88 -0.51 4.01 4.55 2q3rA4 PRO 229 HA 0.03 -0.03 0.40 -0.51 4.44 4.33 2q3rA4 PRO 229 HB2 0.07 0.61 -0.17 -0.04 2.28 2.75 2q3rA4 PRO 229 HB3 0.06 -0.07 -0.07 -0.04 2.02 1.90 2q3rA4 PRO 229 HG2 0.04 0.01 0.07 -0.04 2.03 2.10 2q3rA4 PRO 229 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 2q3rA4 PRO 229 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2q3rA4 PRO 229 HD3 0.03 0.12 0.07 -0.04 3.65 3.83 2q3rA4 ASP 230 H 0.04 0.09 -0.51 -0.55 8.40 7.47 2q3rA4 ASP 230 HA 0.11 0.09 0.55 -0.75 4.63 4.62 2q3rA4 ASP 230 HB2 0.04 -0.02 0.15 -0.04 2.71 2.83 2q3rA4 ASP 230 HB3 0.03 0.03 0.06 -0.04 2.70 2.79 2q3rA4 ARG 231 H 0.06 0.46 -0.46 -0.55 8.46 7.96 2q3rA4 ARG 231 HA 0.22 0.11 0.77 -0.75 4.34 4.68 2q3rA4 ARG 231 HB2 -0.03 0.12 0.06 -0.04 1.90 2.01 2q3rA4 ARG 231 HB3 -0.13 0.02 0.37 -0.04 1.80 2.02 2q3rA4 ARG 231 HG2 0.19 0.03 -0.01 -0.04 1.67 1.84 2q3rA4 ARG 231 HG3 0.06 -0.19 -0.41 -0.04 1.67 1.09 2q3rA4 ARG 231 HD2 0.01 0.21 0.10 -0.04 3.22 3.49 2q3rA4 ARG 231 HD3 0.02 0.13 0.11 -0.04 3.22 3.44 2q3rA4 VAL 232 H 0.12 0.24 0.00 -0.55 8.24 8.05 2q3rA4 VAL 232 HA -0.06 0.39 0.90 -0.75 4.13 4.61 2q3rA4 VAL 232 HB -0.02 -0.02 0.06 -0.04 2.12 2.09 2q3rA4 VAL 232 HG13 -0.07 -0.04 -0.16 -0.04 0.97 0.65 2q3rA4 VAL 232 HG23 -0.07 -0.01 -0.33 -0.04 0.95 0.51 2q3rA4 GLY 233 H -0.15 0.66 0.46 -0.55 8.43 8.85 2q3rA4 GLY 233 HA2 -0.42 0.21 0.95 -0.51 4.01 4.25 2q3rA4 GLY 233 HA3 -1.59 -0.03 0.34 -0.51 4.01 2.22 2q3rA4 ILE 234 H -0.30 0.37 0.19 -0.55 8.25 7.96 2q3rA4 ILE 234 HA -0.07 0.03 0.79 -0.75 4.18 4.17 2q3rA4 ILE 234 HB -0.11 0.09 -0.06 -0.04 1.89 1.76 2q3rA4 ILE 234 HG12 -0.03 -0.02 -0.41 -0.04 1.49 0.99 2q3rA4 ILE 234 HG13 -0.02 0.01 0.02 -0.04 1.21 1.17 2q3rA4 ILE 234 HG23 -0.15 0.02 0.02 -0.04 0.93 0.79 2q3rA4 ILE 234 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.67 2q3rA4 ARG 235 H -0.02 0.83 0.32 -0.55 8.46 9.04 2q3rA4 ARG 235 HA -0.05 0.32 0.94 -0.75 4.34 4.80 2q3rA4 ARG 235 HB2 -0.18 0.01 -0.02 -0.04 1.90 1.67 2q3rA4 ARG 235 HB3 -0.19 -0.17 -0.01 -0.04 1.80 1.39 2q3rA4 ARG 235 HG2 -0.40 0.08 -0.18 -0.04 1.67 1.13 2q3rA4 ARG 235 HG3 -0.95 -0.01 -0.15 -0.04 1.67 0.52 2q3rA4 ARG 235 HD2 -0.48 0.02 -0.14 -0.04 3.22 2.58 2q3rA4 ARG 235 HD3 -0.39 -0.08 -0.18 -0.04 3.22 2.54 2q3rA4 LEU 236 H -0.03 0.94 0.45 -0.55 8.37 9.18 2q3rA4 LEU 236 HA 0.07 0.23 0.57 -0.75 4.35 4.46 2q3rA4 LEU 236 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 2q3rA4 LEU 236 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 2q3rA4 LEU 236 HG -0.02 0.05 -0.37 -0.04 1.64 1.26 2q3rA4 LEU 236 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.80 2q3rA4 LEU 236 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 2q3rA4 SER 237 H 0.10 0.26 0.05 -0.55 8.46 8.32 2q3rA4 SER 237 HA 0.12 0.19 0.76 -0.75 4.49 4.80 2q3rA4 SER 237 HB2 0.10 0.05 0.17 -0.04 3.95 4.22 2q3rA4 SER 237 HB3 0.06 0.08 -0.03 -0.04 3.93 4.00 2q3rA4 PRO 238 HA 0.07 0.12 0.52 -0.51 4.44 4.64 2q3rA4 PRO 238 HB2 0.01 0.20 0.17 -0.04 2.28 2.61 2q3rA4 PRO 238 HB3 0.11 0.01 0.10 -0.04 2.02 2.20 2q3rA4 PRO 238 HG2 0.73 0.06 0.08 -0.04 2.03 2.85 2q3rA4 PRO 238 HG3 0.30 0.05 0.08 -0.04 2.03 2.41 2q3rA4 PRO 238 HD2 0.22 0.19 0.04 -0.04 3.68 4.09 2q3rA4 PRO 238 HD3 0.15 0.11 -0.05 -0.04 3.65 3.82 2q3rA4 PHE 239 H 0.46 0.09 -0.31 -0.55 8.34 8.02 2q3rA4 PHE 239 HA 0.04 0.17 0.74 -0.75 4.62 4.81 2q3rA4 PHE 239 HB2 0.05 0.07 -0.02 -0.04 3.15 3.21 2q3rA4 PHE 239 HB3 0.04 -0.07 0.16 -0.04 3.06 3.15 2q3rA4 PHE 239 HD2 0.06 -0.07 -0.00 -0.04 7.28 7.23 2q3rA4 PHE 239 HE2 0.07 0.04 -0.00 -0.04 7.38 7.44 2q3rA4 PHE 239 HZ 0.07 0.14 0.12 -0.04 7.32 7.60 2q3rA4 ALA 240 H 0.14 0.38 -0.26 -0.55 8.40 8.10 2q3rA4 ALA 240 HA 0.11 0.18 0.79 -0.75 4.34 4.66 2q3rA4 ALA 240 HB3 0.11 -0.01 0.07 -0.04 1.41 1.53 2q3rA4 ASP 241 H 0.09 0.11 0.05 -0.55 8.40 8.11 2q3rA4 ASP 241 HA 0.03 0.18 0.22 -0.75 4.63 4.31 2q3rA4 ASP 241 HB2 0.00 -0.11 0.10 -0.04 2.71 2.66 2q3rA4 ASP 241 HB3 0.03 0.11 -0.19 -0.04 2.70 2.61 2q3rA4 TYR 242 H 0.17 0.05 -0.04 -0.55 8.29 7.92 2q3rA4 TYR 242 HA -0.00 0.03 0.38 -0.75 4.56 4.21 2q3rA4 TYR 242 HB2 0.03 -0.03 0.08 -0.04 3.06 3.09 2q3rA4 TYR 242 HB3 -0.03 -0.05 -0.10 -0.04 2.98 2.76 2q3rA4 TYR 242 HD2 -0.05 0.15 -0.06 -0.04 7.15 7.15 2q3rA4 TYR 242 HE2 0.17 0.03 -0.03 -0.04 6.85 6.97 2q3rA4 MET 243 H -0.44 0.08 0.17 -0.55 8.47 7.73 2q3rA4 MET 243 HA -0.38 -0.01 0.33 -0.75 4.52 3.71 2q3rA4 MET 243 HB2 -0.40 0.18 -0.14 -0.04 2.15 1.75 2q3rA4 MET 243 HB3 -0.41 0.06 0.11 -0.04 2.03 1.75 2q3rA4 MET 243 HG2 -1.51 -0.13 -0.16 -0.04 2.63 0.79 2q3rA4 MET 243 HG3 -0.48 0.08 -0.08 -0.04 2.56 2.04 2q3rA4 MET 243 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.98 2q3rA4 GLU 244 H -0.14 0.06 0.02 -0.55 8.60 8.00 2q3rA4 GLU 244 HA -0.08 -0.05 0.29 -0.75 4.29 3.70 2q3rA4 GLU 244 HB2 -0.13 0.22 0.07 -0.04 2.09 2.20 2q3rA4 GLU 244 HB3 -0.09 0.01 0.14 -0.04 1.99 2.01 2q3rA4 GLU 244 HG2 -0.12 -0.05 0.02 -0.04 2.34 2.15 2q3rA4 GLU 244 HG3 -0.20 -0.01 -0.28 -0.04 2.34 1.81 2q3rA4 SER 245 H -0.05 0.16 -0.73 -0.55 8.46 7.29 2q3rA4 SER 245 HA -0.05 0.28 0.72 -0.75 4.49 4.68 2q3rA4 SER 245 HB2 0.00 -0.11 -0.01 -0.04 3.95 3.79 2q3rA4 SER 245 HB3 -0.05 0.19 -0.18 -0.04 3.93 3.84 2q3rA4 GLY 246 H -0.02 0.02 -0.22 -0.55 8.43 7.65 2q3rA4 GLY 246 HA2 -0.00 0.28 0.44 -0.51 4.01 4.22 2q3rA4 GLY 246 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.71 2q3rA4 ASP 247 H -0.04 0.26 0.23 -0.55 8.40 8.31 2q3rA4 ASP 247 HA -0.03 0.03 0.91 -0.75 4.63 4.78 2q3rA4 ASP 247 HB2 -0.03 0.17 0.07 -0.04 2.71 2.88 2q3rA4 ASP 247 HB3 -0.08 -0.01 0.01 -0.04 2.70 2.58 2q3rA4 THR 248 H -0.04 0.13 0.16 -0.55 8.28 7.98 2q3rA4 THR 248 HA -0.03 0.13 0.41 -0.75 4.39 4.15 2q3rA4 THR 248 HB -0.03 0.03 0.10 -0.04 4.32 4.38 2q3rA4 THR 248 HG23 -0.03 0.01 0.03 -0.04 1.22 1.19 2q3rA4 ASN 249 H -0.06 0.03 -0.34 -0.55 8.53 7.61 2q3rA4 ASN 249 HA -0.07 0.24 0.78 -0.75 4.76 4.95 2q3rA4 ASN 249 HB2 -0.04 0.10 -0.12 -0.04 2.88 2.78 2q3rA4 ASN 249 HB3 -0.04 -0.03 0.20 -0.04 2.79 2.87 2q3rA4 ASN 249 HD21 -0.02 0.04 0.04 -0.04 7.03 7.05 2q3rA4 ASN 249 HD22 -0.03 0.05 0.03 -0.04 7.74 7.75 2q3rA4 PRO 250 HA -0.23 0.06 0.47 -0.51 4.44 4.23 2q3rA4 PRO 250 HB2 -1.06 -0.06 -0.09 -0.04 2.28 1.03 2q3rA4 PRO 250 HB3 -0.28 0.18 0.23 -0.04 2.02 2.11 2q3rA4 PRO 250 HG2 -0.46 -0.00 -0.01 -0.04 2.03 1.52 2q3rA4 PRO 250 HG3 -0.22 0.09 0.06 -0.04 2.03 1.91 2q3rA4 PRO 250 HD2 -0.12 0.14 0.04 -0.04 3.68 3.70 2q3rA4 PRO 250 HD3 -0.12 0.45 -0.13 -0.04 3.65 3.80 2q3rA4 GLY 251 H -0.18 0.08 -0.41 -0.55 8.43 7.37 2q3rA4 GLY 251 HA2 0.03 0.19 0.67 -0.51 4.01 4.39 2q3rA4 GLY 251 HA3 0.01 0.10 0.29 -0.51 4.01 3.91 2q3rA4 ALA 252 H -0.04 0.18 -0.07 -0.55 8.40 7.92 2q3rA4 ALA 252 HA 0.05 0.11 0.44 -0.75 4.34 4.19 2q3rA4 ALA 252 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2q3rA4 LEU 253 H -0.01 0.24 -0.14 -0.55 8.37 7.91 2q3rA4 LEU 253 HA 0.10 0.08 0.41 -0.75 4.35 4.18 2q3rA4 LEU 253 HB2 -0.00 0.02 0.11 -0.04 1.64 1.72 2q3rA4 LEU 253 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.70 2q3rA4 LEU 253 HG 0.08 -0.02 -0.16 -0.04 1.64 1.50 2q3rA4 LEU 253 HD13 0.10 0.02 0.00 -0.04 0.93 1.01 2q3rA4 LEU 253 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 2q3rA4 GLY 254 H 0.07 0.27 -0.20 -0.55 8.43 8.03 2q3rA4 GLY 254 HA2 0.15 0.01 0.29 -0.51 4.01 3.95 2q3rA4 GLY 254 HA3 0.22 0.11 0.32 -0.51 4.01 4.16 2q3rA4 LEU 255 H 0.15 0.39 -0.07 -0.55 8.37 8.30 2q3rA4 LEU 255 HA 0.12 0.02 0.27 -0.75 4.35 4.01 2q3rA4 LEU 255 HB2 0.11 0.02 0.07 -0.04 1.64 1.80 2q3rA4 LEU 255 HB3 0.11 0.02 0.09 -0.04 1.64 1.82 2q3rA4 LEU 255 HG 0.10 -0.00 -0.21 -0.04 1.64 1.48 2q3rA4 LEU 255 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 2q3rA4 LEU 255 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2q3rA4 TYR 256 H 0.21 0.43 -0.32 -0.55 8.29 8.07 2q3rA4 TYR 256 HA 0.06 -0.02 0.35 -0.75 4.56 4.20 2q3rA4 TYR 256 HB2 0.04 -0.04 0.12 -0.04 3.06 3.13 2q3rA4 TYR 256 HB3 0.04 0.18 0.16 -0.04 2.98 3.32 2q3rA4 TYR 256 HD2 0.04 0.04 -0.07 -0.04 7.15 7.12 2q3rA4 TYR 256 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 2q3rA4 MET 257 H 0.13 0.60 -0.14 -0.55 8.47 8.51 2q3rA4 MET 257 HA -0.12 -0.02 0.49 -0.75 4.52 4.12 2q3rA4 MET 257 HB2 0.08 0.15 0.18 -0.04 2.15 2.52 2q3rA4 MET 257 HB3 0.01 -0.06 -0.04 -0.04 2.03 1.90 2q3rA4 MET 257 HG2 0.16 0.10 0.01 -0.04 2.63 2.87 2q3rA4 MET 257 HG3 0.09 -0.09 -0.04 -0.04 2.56 2.47 2q3rA4 MET 257 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 2q3rA4 ALA 258 H 0.07 0.52 0.00 -0.55 8.40 8.44 2q3rA4 ALA 258 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 2q3rA4 ALA 258 HB3 0.16 0.02 0.07 -0.04 1.41 1.61 2q3rA4 GLU 259 H 0.04 0.56 -0.17 -0.55 8.60 8.49 2q3rA4 GLU 259 HA 0.08 0.15 0.38 -0.75 4.29 4.14 2q3rA4 GLU 259 HB2 -0.01 0.06 0.15 -0.04 2.09 2.24 2q3rA4 GLU 259 HB3 0.01 -0.07 -0.01 -0.04 1.99 1.88 2q3rA4 GLU 259 HG2 0.07 -0.00 -0.01 -0.04 2.34 2.36 2q3rA4 GLU 259 HG3 0.07 -0.08 -0.05 -0.04 2.34 2.23 2q3rA4 SER 260 H -0.22 0.67 -0.05 -0.55 8.46 8.31 2q3rA4 SER 260 HA -0.09 -0.04 0.39 -0.75 4.49 4.00 2q3rA4 SER 260 HB2 -0.27 0.04 0.19 -0.04 3.95 3.87 2q3rA4 SER 260 HB3 -0.13 -0.09 0.02 -0.04 3.93 3.68 2q3rA4 LEU 261 H 0.03 0.72 -0.13 -0.55 8.37 8.44 2q3rA4 LEU 261 HA 0.15 -0.07 0.34 -0.75 4.35 4.02 2q3rA4 LEU 261 HB2 0.16 0.18 0.06 -0.04 1.64 2.00 2q3rA4 LEU 261 HB3 0.15 -0.10 -0.01 -0.04 1.64 1.64 2q3rA4 LEU 261 HG -0.04 0.16 0.05 -0.04 1.64 1.77 2q3rA4 LEU 261 HD13 -0.18 -0.03 -0.12 -0.04 0.93 0.56 2q3rA4 LEU 261 HD23 -0.10 -0.04 -0.04 -0.04 0.89 0.67 2q3rA4 ASN 262 H 0.17 0.44 -0.42 -0.55 8.53 8.18 2q3rA4 ASN 262 HA 0.13 -0.08 0.36 -0.75 4.76 4.42 2q3rA4 ASN 262 HB2 0.06 0.19 0.22 -0.04 2.88 3.31 2q3rA4 ASN 262 HB3 0.03 -0.06 0.04 -0.04 2.79 2.76 2q3rA4 ASN 262 HD21 0.12 0.41 0.12 -0.04 7.03 7.65 2q3rA4 ASN 262 HD22 0.08 0.07 0.30 -0.04 7.74 8.15 2q3rA4 LYS 263 H 0.05 0.23 -0.11 -0.55 8.42 8.04 2q3rA4 LYS 263 HA -0.05 -0.04 0.31 -0.75 4.32 3.79 2q3rA4 LYS 263 HB2 -0.10 -0.03 0.14 -0.04 1.87 1.85 2q3rA4 LYS 263 HB3 -0.22 0.01 0.14 -0.04 1.79 1.68 2q3rA4 LYS 263 HG2 -0.40 0.07 -0.30 -0.04 1.46 0.80 2q3rA4 LYS 263 HG3 -0.18 -0.05 -0.01 -0.04 1.46 1.18 2q3rA4 LYS 263 HD2 -0.84 -0.00 -0.01 -0.04 1.69 0.81 2q3rA4 LYS 263 HD3 -0.37 -0.04 -0.03 -0.04 1.68 1.20 2q3rA4 LYS 263 HE2 -0.14 -0.06 -0.00 -0.04 2.99 2.75 2q3rA4 LYS 263 HE3 -0.12 -0.03 0.01 -0.04 2.99 2.81 2q3rA4 TYR 264 H 0.12 0.09 -0.10 -0.55 8.29 7.85 2q3rA4 TYR 264 HA 0.01 -0.04 0.40 -0.75 4.56 4.17 2q3rA4 TYR 264 HB2 0.03 -0.03 0.11 -0.04 3.06 3.14 2q3rA4 TYR 264 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.91 2q3rA4 TYR 264 HD2 0.01 0.10 0.03 -0.04 7.15 7.24 2q3rA4 TYR 264 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.75 2q3rA4 GLY 265 H 0.22 0.14 0.05 -0.55 8.43 8.29 2q3rA4 GLY 265 HA2 0.08 0.07 0.31 -0.51 4.01 3.96 2q3rA4 GLY 265 HA3 0.07 0.17 1.00 -0.51 4.01 4.74 2q3rA4 ILE 266 H 0.18 0.04 0.13 -0.55 8.25 8.04 2q3rA4 ILE 266 HA 0.09 0.34 0.83 -0.75 4.18 4.70 2q3rA4 ILE 266 HB 0.05 0.43 0.33 -0.04 1.89 2.65 2q3rA4 ILE 266 HG12 0.19 -0.05 0.06 -0.04 1.49 1.65 2q3rA4 ILE 266 HG13 0.27 -0.02 -0.22 -0.04 1.21 1.19 2q3rA4 ILE 266 HG23 0.01 -0.05 0.02 -0.04 0.93 0.87 2q3rA4 ILE 266 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.67 2q3rA4 LEU 267 H 0.13 0.43 0.40 -0.55 8.37 8.78 2q3rA4 LEU 267 HA 0.20 0.05 0.47 -0.75 4.35 4.32 2q3rA4 LEU 267 HB2 0.26 0.02 -0.02 -0.04 1.64 1.85 2q3rA4 LEU 267 HB3 0.27 -0.08 -0.08 -0.04 1.64 1.71 2q3rA4 LEU 267 HG 0.36 -0.07 -0.26 -0.04 1.64 1.62 2q3rA4 LEU 267 HD13 0.24 0.04 -0.11 -0.04 0.93 1.06 2q3rA4 LEU 267 HD23 0.47 0.02 -0.18 -0.04 0.89 1.16 2q3rA4 TYR 268 H -0.01 0.19 0.15 -0.55 8.29 8.07 2q3rA4 TYR 268 HA 0.53 0.24 0.66 -0.75 4.56 5.24 2q3rA4 TYR 268 HB2 0.08 0.18 -0.05 -0.04 3.06 3.23 2q3rA4 TYR 268 HB3 0.12 0.01 -0.31 -0.04 2.98 2.76 2q3rA4 TYR 268 HD2 -0.02 0.03 -0.47 -0.04 7.15 6.64 2q3rA4 TYR 268 HE2 -0.13 -0.00 -0.27 -0.04 6.85 6.40 2q3rA4 CYS 269 H 0.14 0.72 0.27 -0.55 8.50 9.08 2q3rA4 CYS 269 HA -0.23 0.13 0.92 -0.75 4.58 4.64 2q3rA4 CYS 269 HB2 -1.15 0.03 -0.04 -0.04 2.97 1.77 2q3rA4 CYS 269 HB3 -0.39 0.07 0.11 -0.04 2.97 2.72 2q3rA4 HIS 270 H 0.06 0.66 0.26 -0.55 8.41 8.85 2q3rA4 HIS 270 HA -0.28 0.19 0.93 -0.75 4.63 4.72 2q3rA4 HIS 270 HB2 0.30 -0.01 -0.18 -0.04 3.26 3.34 2q3rA4 HIS 270 HB3 0.03 -0.10 -0.04 -0.04 3.20 3.05 2q3rA4 HIS 270 HD2 -0.17 0.14 -0.18 -0.04 6.97 6.72 2q3rA4 HIS 270 HE1 -0.15 0.02 -0.17 -0.04 7.75 7.40 2q3rA4 VAL 271 H -0.13 0.69 0.37 -0.55 8.24 8.62 2q3rA4 VAL 271 HA -0.02 0.41 1.17 -0.75 4.13 4.93 2q3rA4 VAL 271 HB 0.00 0.02 0.07 -0.04 2.12 2.16 2q3rA4 VAL 271 HG13 0.13 0.01 -0.06 -0.04 0.97 1.01 2q3rA4 VAL 271 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.60 2q3rA4 ILE 272 H 0.02 0.27 0.34 -0.55 8.25 8.34 2q3rA4 ILE 272 HA 0.04 0.13 0.81 -0.75 4.18 4.41 2q3rA4 ILE 272 HB 0.03 -0.12 0.16 -0.04 1.89 1.92 2q3rA4 ILE 272 HG12 -0.07 0.02 -0.10 -0.04 1.49 1.29 2q3rA4 ILE 272 HG13 -0.11 0.00 -0.12 -0.04 1.21 0.94 2q3rA4 ILE 272 HG23 0.02 0.06 -0.03 -0.04 0.93 0.94 2q3rA4 ILE 272 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.68 2q3rA4 GLU 273 H 0.07 0.62 0.43 -0.55 8.60 9.18 2q3rA4 GLU 273 HA -0.02 -0.07 0.49 -0.75 4.29 3.94 2q3rA4 GLU 273 HB2 0.04 0.02 0.23 -0.04 2.09 2.34 2q3rA4 GLU 273 HB3 -0.02 0.12 0.23 -0.04 1.99 2.27 2q3rA4 GLU 273 HG2 -0.13 0.08 0.03 -0.04 2.34 2.29 2q3rA4 GLU 273 HG3 -0.06 0.11 -0.05 -0.04 2.34 2.30 2q3rA4 ALA 274 H -0.11 -0.02 0.12 -0.55 8.40 7.85 2q3rA4 ALA 274 HA 0.07 0.19 0.55 -0.75 4.34 4.39 2q3rA4 ALA 274 HB3 -0.02 -0.04 0.15 -0.04 1.41 1.47 2q3rA4 ARG 275 H 0.06 0.15 0.12 -0.55 8.46 8.24 2q3rA4 ARG 275 HA 0.02 0.18 0.51 -0.75 4.34 4.30 2q3rA4 ARG 275 HB2 0.04 -0.01 0.05 -0.04 1.90 1.94 2q3rA4 ARG 275 HB3 0.03 0.04 0.15 -0.04 1.80 1.98 2q3rA4 ARG 275 HG2 0.05 0.02 -0.03 -0.04 1.67 1.67 2q3rA4 ARG 275 HG3 0.07 -0.00 0.08 -0.04 1.67 1.78 2q3rA4 ARG 275 HD2 0.05 -0.02 0.01 -0.04 3.22 3.22 2q3rA4 ARG 275 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 2q3rA4 MET 276 H -0.01 -0.13 -0.59 -0.55 8.47 7.19 2q3rA4 MET 276 HA -0.02 0.25 0.60 -0.75 4.52 4.60 2q3rA4 MET 276 HB2 -0.03 0.08 0.19 -0.04 2.15 2.34 2q3rA4 MET 276 HB3 -0.00 0.01 0.03 -0.04 2.03 2.02 2q3rA4 MET 276 HG2 -0.06 -0.16 -0.04 -0.04 2.63 2.33 2q3rA4 MET 276 HG3 -0.07 0.05 0.17 -0.04 2.56 2.67 2q3rA4 MET 276 HE3 -0.06 0.03 3.50 -0.04 2.10 5.54 2q3rA4 HIS 287 HA 0.03 0.02 0.14 -0.75 4.63 4.06 2q3rA4 HIS 287 HB2 0.04 -0.03 0.04 -0.04 3.26 3.27 2q3rA4 HIS 287 HB3 0.07 -0.00 0.12 -0.04 3.20 3.35 2q3rA4 HIS 287 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 2q3rA4 HIS 287 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2q3rA4 THR 288 H -0.01 0.10 0.12 -0.55 8.28 7.94 2q3rA4 THR 288 HA -0.03 0.23 0.98 -0.75 4.39 4.81 2q3rA4 THR 288 HB -0.43 0.02 -0.05 -0.04 4.32 3.83 2q3rA4 THR 288 HG23 -0.20 -0.08 0.04 -0.04 1.22 0.94 2q3rA4 LEU 289 H -0.11 0.09 0.17 -0.55 8.37 7.97 2q3rA4 LEU 289 HA 0.08 0.13 0.58 -0.75 4.35 4.38 2q3rA4 LEU 289 HB2 0.04 -0.03 0.15 -0.04 1.64 1.76 2q3rA4 LEU 289 HB3 0.15 0.15 0.00 -0.04 1.64 1.90 2q3rA4 LEU 289 HG 0.29 0.02 -0.05 -0.04 1.64 1.85 2q3rA4 LEU 289 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.70 2q3rA4 LEU 289 HD23 0.30 0.04 -0.06 -0.04 0.89 1.13 2q3rA4 MET 290 H -0.03 0.01 0.01 -0.55 8.47 7.91 2q3rA4 MET 290 HA -0.14 0.15 0.38 -0.75 4.52 4.15 2q3rA4 MET 290 HB2 0.03 0.03 0.03 -0.04 2.15 2.20 2q3rA4 MET 290 HB3 -0.01 0.06 0.02 -0.04 2.03 2.06 2q3rA4 MET 290 HG2 -0.01 -0.13 0.14 -0.04 2.63 2.59 2q3rA4 MET 290 HG3 0.00 0.06 0.06 -0.04 2.56 2.64 2q3rA4 MET 290 HE3 -0.01 -0.03 0.03 -0.04 2.10 2.06 2q3rA4 PRO 291 HA 0.02 0.10 0.37 -0.51 4.44 4.42 2q3rA4 PRO 291 HB2 0.08 0.01 -0.02 -0.04 2.28 2.32 2q3rA4 PRO 291 HB3 0.05 0.02 0.00 -0.04 2.02 2.05 2q3rA4 PRO 291 HG2 0.08 0.16 -0.13 -0.04 2.03 2.11 2q3rA4 PRO 291 HG3 0.04 0.03 -0.06 -0.04 2.03 2.00 2q3rA4 PRO 291 HD2 0.05 0.25 -0.70 -0.04 3.68 3.24 2q3rA4 PRO 291 HD3 0.05 0.01 -0.17 -0.04 3.65 3.50 2q3rA4 MET 292 H 0.04 0.20 -0.28 -0.55 8.47 7.89 2q3rA4 MET 292 HA 0.10 -0.01 0.31 -0.75 4.52 4.17 2q3rA4 MET 292 HB2 0.14 0.16 0.08 -0.04 2.15 2.50 2q3rA4 MET 292 HB3 0.24 -0.02 -0.03 -0.04 2.03 2.19 2q3rA4 MET 292 HG2 0.17 -0.08 -0.41 -0.04 2.63 2.27 2q3rA4 MET 292 HG3 0.17 0.09 0.03 -0.04 2.56 2.80 2q3rA4 MET 292 HE3 0.17 0.03 -0.06 -0.04 2.10 2.20 2q3rA4 ARG 293 H -0.24 0.40 -0.30 -0.55 8.46 7.77 2q3rA4 ARG 293 HA -0.53 0.02 0.40 -0.75 4.34 3.47 2q3rA4 ARG 293 HB2 -0.79 -0.03 0.03 -0.04 1.90 1.07 2q3rA4 ARG 293 HB3 -0.27 0.03 0.28 -0.04 1.80 1.80 2q3rA4 ARG 293 HG2 -0.16 -0.03 -0.01 -0.04 1.67 1.43 2q3rA4 ARG 293 HG3 -0.12 0.01 -0.15 -0.04 1.67 1.37 2q3rA4 ARG 293 HD2 -0.07 0.06 -0.23 -0.04 3.22 2.94 2q3rA4 ARG 293 HD3 -0.32 -0.10 -0.07 -0.04 3.22 2.70 2q3rA4 LYS 294 H -0.07 0.43 0.07 -0.55 8.42 8.30 2q3rA4 LYS 294 HA -0.01 0.12 0.33 -0.75 4.32 4.01 2q3rA4 LYS 294 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.86 2q3rA4 LYS 294 HB3 0.00 -0.04 0.12 -0.04 1.79 1.83 2q3rA4 LYS 294 HG2 -0.02 0.05 0.02 -0.04 1.46 1.48 2q3rA4 LYS 294 HG3 -0.04 0.01 0.07 -0.04 1.46 1.47 2q3rA4 LYS 294 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 2q3rA4 LYS 294 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2q3rA4 LYS 294 HE2 -0.00 0.05 0.00 -0.04 2.99 2.99 2q3rA4 LYS 294 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2q3rA4 ALA 295 H 0.04 0.16 -0.97 -0.55 8.40 7.09 2q3rA4 ALA 295 HA 0.05 0.09 0.76 -0.75 4.34 4.48 2q3rA4 ALA 295 HB3 0.08 -0.05 -0.02 -0.04 1.41 1.39 2q3rA4 PHE 296 H 0.22 0.48 0.04 -0.55 8.34 8.53 2q3rA4 PHE 296 HA 0.06 0.06 0.67 -0.75 4.62 4.66 2q3rA4 PHE 296 HB2 0.13 -0.13 0.07 -0.04 3.15 3.18 2q3rA4 PHE 296 HB3 0.16 0.12 0.12 -0.04 3.06 3.42 2q3rA4 PHE 296 HD2 0.16 0.13 -0.20 -0.04 7.28 7.33 2q3rA4 PHE 296 HE2 0.13 0.10 -0.24 -0.04 7.38 7.33 2q3rA4 PHE 296 HZ 0.09 0.08 -0.46 -0.04 7.32 6.99 2q3rA4 LYS 297 H -0.29 0.08 0.15 -0.55 8.42 7.80 2q3rA4 LYS 297 HA -0.17 0.10 0.43 -0.75 4.32 3.93 2q3rA4 LYS 297 HB2 -0.27 -0.04 0.14 -0.04 1.87 1.66 2q3rA4 LYS 297 HB3 -0.16 -0.01 0.00 -0.04 1.79 1.58 2q3rA4 LYS 297 HG2 -0.07 0.04 0.08 -0.04 1.46 1.46 2q3rA4 LYS 297 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 2q3rA4 LYS 297 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.57 2q3rA4 LYS 297 HD3 -0.06 0.08 -0.06 -0.04 1.68 1.60 2q3rA4 LYS 297 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.98 2q3rA4 LYS 297 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 2q3rA4 GLY 298 H -1.72 -0.05 -0.11 -0.55 8.43 6.01 2q3rA4 GLY 298 HA2 -0.18 0.03 0.38 -0.51 4.01 3.73 2q3rA4 GLY 298 HA3 -0.33 0.12 0.32 -0.51 4.01 3.61 2q3rA4 THR 299 H 0.30 0.57 0.36 -0.55 8.28 8.96 2q3rA4 THR 299 HA 0.26 0.16 0.70 -0.75 4.39 4.75 2q3rA4 THR 299 HB 0.27 -0.00 0.08 -0.04 4.32 4.63 2q3rA4 THR 299 HG23 0.07 -0.03 -0.17 -0.04 1.22 1.05 2q3rA4 PHE 300 H 0.28 0.17 0.25 -0.55 8.34 8.49 2q3rA4 PHE 300 HA 0.15 0.24 0.95 -0.75 4.62 5.20 2q3rA4 PHE 300 HB2 0.18 0.17 0.05 -0.04 3.15 3.51 2q3rA4 PHE 300 HB3 0.05 -0.11 0.10 -0.04 3.06 3.05 2q3rA4 PHE 300 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.20 2q3rA4 PHE 300 HE2 0.04 -0.09 -0.10 -0.04 7.38 7.19 2q3rA4 PHE 300 HZ 0.04 -0.16 -0.01 -0.04 7.32 7.15 2q3rA4 ILE 301 H -0.77 0.53 0.40 -0.55 8.25 7.86 2q3rA4 ILE 301 HA -0.27 0.19 0.93 -0.75 4.18 4.27 2q3rA4 ILE 301 HB -0.62 -0.11 0.02 -0.04 1.89 1.13 2q3rA4 ILE 301 HG12 -0.38 0.08 -0.26 -0.04 1.49 0.90 2q3rA4 ILE 301 HG13 -0.37 -0.00 -0.56 -0.04 1.21 0.23 2q3rA4 ILE 301 HG23 -0.76 -0.00 -0.27 -0.04 0.93 -0.15 2q3rA4 ILE 301 HD13 -0.93 -0.01 -0.26 -0.04 0.88 -0.36 2q3rA4 SER 302 H -0.24 0.55 0.32 -0.55 8.46 8.54 2q3rA4 SER 302 HA -0.01 0.31 1.13 -0.75 4.49 5.17 2q3rA4 SER 302 HB2 -0.13 0.03 0.09 -0.04 3.95 3.90 2q3rA4 SER 302 HB3 0.30 -0.04 0.07 -0.04 3.93 4.22 2q3rA4 ALA 303 H 0.15 0.38 0.43 -0.55 8.40 8.81 2q3rA4 ALA 303 HA -0.02 0.20 0.83 -0.75 4.34 4.60 2q3rA4 ALA 303 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 2q3rA4 GLY 304 H 0.11 0.19 0.18 -0.55 8.43 8.36 2q3rA4 GLY 304 HA2 0.04 -0.06 0.48 -0.51 4.01 3.96 2q3rA4 GLY 304 HA3 0.04 0.16 0.72 -0.51 4.01 4.42 2q3rA4 GLY 305 H 0.05 0.09 0.13 -0.55 8.43 8.15 2q3rA4 GLY 305 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2q3rA4 GLY 305 HA3 -0.15 0.24 0.69 -0.51 4.01 4.28 2q3rA4 PHE 306 H 0.10 0.06 -0.44 -0.55 8.34 7.51 2q3rA4 PHE 306 HA 0.06 0.04 0.19 -0.75 4.62 4.16 2q3rA4 PHE 306 HB2 -0.49 -0.03 -0.08 -0.04 3.15 2.50 2q3rA4 PHE 306 HB3 0.05 0.07 -0.03 -0.04 3.06 3.12 2q3rA4 PHE 306 HD2 -0.09 -0.11 -0.25 -0.04 7.28 6.80 2q3rA4 PHE 306 HE2 -0.04 0.00 -0.21 -0.04 7.38 7.10 2q3rA4 PHE 306 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 2q3rA4 THR 307 H 0.28 0.08 0.14 -0.55 8.28 8.23 2q3rA4 THR 307 HA 0.37 0.18 0.60 -0.75 4.39 4.79 2q3rA4 THR 307 HB 0.06 0.03 0.15 -0.04 4.32 4.51 2q3rA4 THR 307 HG23 0.21 0.05 -0.16 -0.04 1.22 1.29 2q3rA4 ARG 308 H -0.18 0.20 0.10 -0.55 8.46 8.02 2q3rA4 ARG 308 HA -1.52 0.16 0.41 -0.75 4.34 2.64 2q3rA4 ARG 308 HB2 -0.18 0.11 0.15 -0.04 1.90 1.93 2q3rA4 ARG 308 HB3 -0.19 -0.14 0.25 -0.04 1.80 1.69 2q3rA4 ARG 308 HG2 -0.20 -0.05 -0.03 -0.04 1.67 1.35 2q3rA4 ARG 308 HG3 -0.40 0.07 0.03 -0.04 1.67 1.32 2q3rA4 ARG 308 HD2 0.08 0.03 0.10 -0.04 3.22 3.39 2q3rA4 ARG 308 HD3 -0.06 -0.04 0.06 -0.04 3.22 3.14 2q3rA4 GLU 309 H -0.15 0.20 0.08 -0.55 8.60 8.18 2q3rA4 GLU 309 HA -0.09 0.10 0.34 -0.75 4.29 3.88 2q3rA4 GLU 309 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.01 2q3rA4 GLU 309 HB3 -0.04 0.06 -0.01 -0.04 1.99 1.95 2q3rA4 GLU 309 HG2 -0.04 0.05 0.04 -0.04 2.34 2.34 2q3rA4 GLU 309 HG3 -0.06 0.06 0.07 -0.04 2.34 2.37 2q3rA4 ASP 310 H -0.03 -0.05 -0.69 -0.55 8.40 7.08 2q3rA4 ASP 310 HA 0.02 0.08 0.30 -0.75 4.63 4.28 2q3rA4 ASP 310 HB2 0.04 0.05 0.00 -0.04 2.71 2.76 2q3rA4 ASP 310 HB3 0.13 -0.55 0.09 -0.04 2.70 2.32 2q3rA4 GLY 311 H 0.06 0.75 -0.02 -0.55 8.43 8.68 2q3rA4 GLY 311 HA2 0.34 -0.02 0.39 -0.51 4.01 4.22 2q3rA4 GLY 311 HA3 0.15 0.10 0.31 -0.51 4.01 4.07 2q3rA4 ASN 312 H -0.08 0.39 -0.09 -0.55 8.53 8.21 2q3rA4 ASN 312 HA -0.03 -0.03 0.33 -0.75 4.76 4.28 2q3rA4 ASN 312 HB2 -0.05 0.12 0.12 -0.04 2.88 3.03 2q3rA4 ASN 312 HB3 -0.03 0.03 0.02 -0.04 2.79 2.78 2q3rA4 ASN 312 HD21 -0.13 0.09 -0.09 -0.04 7.03 6.86 2q3rA4 ASN 312 HD22 -0.09 -0.04 -0.05 -0.04 7.74 7.52 2q3rA4 GLU 313 H 0.01 0.45 -0.29 -0.55 8.60 8.23 2q3rA4 GLU 313 HA 0.01 -0.02 0.33 -0.75 4.29 3.86 2q3rA4 GLU 313 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2q3rA4 GLU 313 HB3 0.04 0.14 0.13 -0.04 1.99 2.26 2q3rA4 GLU 313 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 2q3rA4 GLU 313 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.17 2q3rA4 ALA 314 H 0.11 0.36 -0.14 -0.55 8.40 8.18 2q3rA4 ALA 314 HA 0.07 -0.06 0.36 -0.75 4.34 3.96 2q3rA4 ALA 314 HB3 0.22 0.00 -0.01 -0.04 1.41 1.59 2q3rA4 VAL 315 H 0.03 0.43 -0.33 -0.55 8.24 7.81 2q3rA4 VAL 315 HA -0.02 0.13 0.33 -0.75 4.13 3.81 2q3rA4 VAL 315 HB -0.00 0.03 0.13 -0.04 2.12 2.24 2q3rA4 VAL 315 HG13 -0.01 0.07 -0.18 -0.04 0.97 0.81 2q3rA4 VAL 315 HG23 -0.02 0.08 -0.16 -0.04 0.95 0.81 2q3rA4 SER 316 H 0.01 0.37 -0.02 -0.55 8.46 8.28 2q3rA4 SER 316 HA 0.01 0.09 0.41 -0.75 4.49 4.24 2q3rA4 SER 316 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2q3rA4 SER 316 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 2q3rA4 LYS 317 H 0.01 0.35 -0.00 -0.55 8.42 8.23 2q3rA4 LYS 317 HA 0.01 -0.01 0.34 -0.75 4.32 3.90 2q3rA4 LYS 317 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2q3rA4 LYS 317 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 2q3rA4 LYS 317 HG2 0.01 0.14 0.12 -0.04 1.46 1.70 2q3rA4 LYS 317 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.35 2q3rA4 LYS 317 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 2q3rA4 LYS 317 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2q3rA4 LYS 317 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2q3rA4 LYS 317 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2q3rA4 GLY 318 H 0.01 0.35 -0.87 -0.55 8.43 7.38 2q3rA4 GLY 318 HA2 0.01 0.20 0.34 -0.51 4.01 4.05 2q3rA4 GLY 318 HA3 0.01 0.03 0.48 -0.51 4.01 4.02 2q3rA4 ARG 319 H 0.02 0.19 -0.19 -0.55 8.46 7.92 2q3rA4 ARG 319 HA -0.02 0.10 0.45 -0.75 4.34 4.11 2q3rA4 ARG 319 HB2 0.05 -0.01 -0.03 -0.04 1.90 1.86 2q3rA4 ARG 319 HB3 0.00 -0.12 0.10 -0.04 1.80 1.74 2q3rA4 ARG 319 HG2 0.02 0.05 -0.05 -0.04 1.67 1.65 2q3rA4 ARG 319 HG3 0.02 -0.09 -0.01 -0.04 1.67 1.55 2q3rA4 ARG 319 HD2 -0.00 -0.08 -0.04 -0.04 3.22 3.05 2q3rA4 ARG 319 HD3 0.00 0.21 -0.30 -0.04 3.22 3.09 2q3rA4 THR 320 H 0.02 0.38 -0.45 -0.55 8.28 7.68 2q3rA4 THR 320 HA 0.16 0.03 0.37 -0.75 4.39 4.20 2q3rA4 THR 320 HB 0.14 -0.03 -0.43 -0.04 4.32 3.96 2q3rA4 THR 320 HG23 -0.06 0.00 -0.52 -0.04 1.22 0.60 2q3rA4 ASP 321 H 0.00 0.22 0.17 -0.55 8.40 8.24 2q3rA4 ASP 321 HA -0.22 0.20 0.80 -0.75 4.63 4.65 2q3rA4 ASP 321 HB2 -0.29 0.10 0.28 -0.04 2.71 2.75 2q3rA4 ASP 321 HB3 -1.31 0.02 0.04 -0.04 2.70 1.41 2q3rA4 LEU 322 H -0.23 0.21 0.29 -0.55 8.37 8.10 2q3rA4 LEU 322 HA -0.19 0.32 0.98 -0.75 4.35 4.71 2q3rA4 LEU 322 HB2 -0.24 -0.11 -0.02 -0.04 1.64 1.24 2q3rA4 LEU 322 HB3 -0.13 0.05 0.08 -0.04 1.64 1.61 2q3rA4 LEU 322 HG -0.48 -0.06 -0.26 -0.04 1.64 0.80 2q3rA4 LEU 322 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.65 2q3rA4 LEU 322 HD23 -0.08 0.06 -0.05 -0.04 0.89 0.78 2q3rA4 VAL 323 H -0.11 0.55 0.24 -0.55 8.24 8.37 2q3rA4 VAL 323 HA -0.43 0.22 1.01 -0.75 4.13 4.17 2q3rA4 VAL 323 HB -0.10 -0.00 0.06 -0.04 2.12 2.04 2q3rA4 VAL 323 HG13 -1.33 -0.02 -0.16 -0.04 0.97 -0.59 2q3rA4 VAL 323 HG23 -0.36 0.01 -0.34 -0.04 0.95 0.22 2q3rA4 ALA 324 H -0.31 0.48 0.24 -0.55 8.40 8.27 2q3rA4 ALA 324 HA -0.02 0.32 0.84 -0.75 4.34 4.73 2q3rA4 ALA 324 HB3 -0.10 -0.03 -0.08 -0.04 1.41 1.16 2q3rA4 TYR 325 H 0.29 1.03 0.41 -0.55 8.29 9.47 2q3rA4 TYR 325 HA 0.16 -0.01 0.86 -0.75 4.56 4.82 2q3rA4 TYR 325 HB2 0.29 0.15 0.02 -0.04 3.06 3.48 2q3rA4 TYR 325 HB3 0.29 -0.17 -0.14 -0.04 2.98 2.92 2q3rA4 TYR 325 HD2 0.31 0.03 -0.12 -0.04 7.15 7.33 2q3rA4 TYR 325 HE2 0.11 0.01 -0.44 -0.04 6.85 6.49 2q3rA4 GLY 326 H 0.10 0.03 0.13 -0.55 8.43 8.14 2q3rA4 GLY 326 HA2 -0.00 0.34 0.78 -0.51 4.01 4.62 2q3rA4 GLY 326 HA3 -0.07 0.06 0.28 -0.51 4.01 3.78 2q3rA4 ARG 327 H -0.16 0.09 0.15 -0.55 8.46 7.99 2q3rA4 ARG 327 HA -0.41 0.18 0.35 -0.75 4.34 3.70 2q3rA4 ARG 327 HB2 -0.52 -0.05 0.15 -0.04 1.90 1.44 2q3rA4 ARG 327 HB3 -1.09 0.06 -0.01 -0.04 1.80 0.72 2q3rA4 ARG 327 HG2 -0.59 0.08 0.02 -0.04 1.67 1.14 2q3rA4 ARG 327 HG3 -0.36 -0.04 0.07 -0.04 1.67 1.29 2q3rA4 ARG 327 HD2 -0.94 0.02 0.01 -0.04 3.22 2.27 2q3rA4 ARG 327 HD3 -0.20 0.03 0.01 -0.04 3.22 3.02 2q3rA4 TRP 328 H 0.11 0.02 -0.16 -0.55 7.97 7.39 2q3rA4 TRP 328 HA 0.10 0.17 0.41 -0.75 4.62 4.54 2q3rA4 TRP 328 HB2 0.18 -0.07 -0.05 -0.04 3.23 3.25 2q3rA4 TRP 328 HB3 -0.04 0.09 -0.10 -0.04 3.23 3.14 2q3rA4 TRP 328 HD1 0.34 0.07 0.02 -0.04 7.22 7.62 2q3rA4 TRP 328 HE1 0.20 0.04 0.02 -0.04 10.20 10.41 2q3rA4 TRP 328 HE3 0.06 0.12 -0.01 -0.04 7.59 7.72 2q3rA4 TRP 328 HZ2 0.10 -0.01 -0.00 -0.04 7.44 7.49 2q3rA4 TRP 328 HZ3 -0.02 0.25 -0.08 -0.04 7.13 7.23 2q3rA4 TRP 328 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.06 2q3rA4 PHE 329 H 0.28 -0.01 -0.56 -0.55 8.34 7.50 2q3rA4 PHE 329 HA -0.09 0.17 0.42 -0.75 4.62 4.36 2q3rA4 PHE 329 HB2 0.07 -0.17 -0.13 -0.04 3.15 2.89 2q3rA4 PHE 329 HB3 -0.05 0.12 -0.03 -0.04 3.06 3.06 2q3rA4 PHE 329 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.13 2q3rA4 PHE 329 HE2 -0.06 0.18 -0.02 -0.04 7.38 7.44 2q3rA4 PHE 329 HZ -0.03 0.18 0.08 -0.04 7.32 7.51 2q3rA4 LEU 330 H -0.01 0.28 -0.26 -0.55 8.37 7.84 2q3rA4 LEU 330 HA -0.09 0.10 0.34 -0.75 4.35 3.95 2q3rA4 LEU 330 HB2 -0.26 -0.02 0.00 -0.04 1.64 1.32 2q3rA4 LEU 330 HB3 -0.28 0.06 0.14 -0.04 1.64 1.51 2q3rA4 LEU 330 HG -0.11 0.10 -0.02 -0.04 1.64 1.57 2q3rA4 LEU 330 HD13 -0.79 -0.03 -0.05 -0.04 0.93 0.02 2q3rA4 LEU 330 HD23 -0.17 0.00 -0.30 -0.04 0.89 0.38 2q3rA4 ALA 331 H -0.17 0.26 -0.33 -0.55 8.40 7.61 2q3rA4 ALA 331 HA -1.82 0.15 0.52 -0.75 4.34 2.44 2q3rA4 ALA 331 HB3 -0.17 -0.03 -0.11 -0.04 1.41 1.06 2q3rA4 ASN 332 H -0.13 0.33 -0.89 -0.55 8.53 7.29 2q3rA4 ASN 332 HA -0.14 0.15 0.53 -0.75 4.76 4.55 2q3rA4 ASN 332 HB2 -0.16 0.17 0.07 -0.04 2.88 2.93 2q3rA4 ASN 332 HB3 -0.23 -0.14 -0.09 -0.04 2.79 2.28 2q3rA4 ASN 332 HD21 0.28 0.23 -0.11 -0.04 7.03 7.39 2q3rA4 ASN 332 HD22 0.20 0.38 -0.20 -0.04 7.74 8.08 2q3rA4 PRO 333 HA -0.09 0.13 0.32 -0.51 4.44 4.29 2q3rA4 PRO 333 HB2 -0.94 0.18 -0.07 -0.04 2.28 1.41 2q3rA4 PRO 333 HB3 -0.44 0.04 -0.01 -0.04 2.02 1.56 2q3rA4 PRO 333 HG2 -1.27 -0.15 -0.12 -0.04 2.03 0.45 2q3rA4 PRO 333 HG3 -1.07 0.16 -0.13 -0.04 2.03 0.95 2q3rA4 PRO 333 HD2 -0.25 0.15 -0.18 -0.04 3.68 3.36 2q3rA4 PRO 333 HD3 -0.19 0.16 -0.16 -0.04 3.65 3.42 2q3rA4 ASP 334 H -0.31 0.05 -0.45 -0.55 8.40 7.16 2q3rA4 ASP 334 HA -0.08 0.31 0.82 -0.75 4.63 4.93 2q3rA4 ASP 334 HB2 -0.03 -0.14 0.18 -0.04 2.71 2.68 2q3rA4 ASP 334 HB3 0.22 0.13 0.05 -0.04 2.70 3.06 2q3rA4 LEU 335 H -0.58 0.52 -0.31 -0.55 8.37 7.46 2q3rA4 LEU 335 HA -0.66 -0.02 0.33 -0.75 4.35 3.25 2q3rA4 LEU 335 HB2 -0.86 0.24 0.02 -0.04 1.64 0.99 2q3rA4 LEU 335 HB3 -1.71 0.09 0.01 -0.04 1.64 -0.01 2q3rA4 LEU 335 HG -1.74 -0.06 -0.29 -0.04 1.64 -0.50 2q3rA4 LEU 335 HD13 -0.90 0.00 -0.14 -0.04 0.93 -0.15 2q3rA4 LEU 335 HD23 -0.48 -0.02 -0.28 -0.04 0.89 0.07 2q3rA4 PRO 336 HA -0.39 0.00 0.30 -0.51 4.44 3.83 2q3rA4 PRO 336 HB2 -0.46 0.03 -0.01 -0.04 2.28 1.80 2q3rA4 PRO 336 HB3 -1.37 0.04 -0.00 -0.04 2.02 0.65 2q3rA4 PRO 336 HG2 -0.05 0.18 0.00 -0.04 2.03 2.12 2q3rA4 PRO 336 HG3 -0.29 0.03 0.02 -0.04 2.03 1.76 2q3rA4 PRO 336 HD2 -0.32 0.13 -0.08 -0.04 3.68 3.36 2q3rA4 PRO 336 HD3 -1.04 0.14 0.09 -0.04 3.65 2.80 2q3rA4 LYS 337 H -0.24 0.23 -0.28 -0.55 8.42 7.57 2q3rA4 LYS 337 HA -0.11 0.09 0.42 -0.75 4.32 3.96 2q3rA4 LYS 337 HB2 -0.08 0.06 0.06 -0.04 1.87 1.87 2q3rA4 LYS 337 HB3 -0.10 0.09 0.06 -0.04 1.79 1.80 2q3rA4 LYS 337 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.33 2q3rA4 LYS 337 HG3 -0.06 -0.08 -0.10 -0.04 1.46 1.18 2q3rA4 LYS 337 HD2 -0.02 0.05 0.00 -0.04 1.69 1.67 2q3rA4 LYS 337 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 2q3rA4 LYS 337 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.95 2q3rA4 LYS 337 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 2q3rA4 ARG 338 H -0.27 0.52 -0.16 -0.55 8.46 8.00 2q3rA4 ARG 338 HA -0.13 -0.03 0.43 -0.75 4.34 3.86 2q3rA4 ARG 338 HB2 -0.45 0.15 0.14 -0.04 1.90 1.70 2q3rA4 ARG 338 HB3 -0.25 -0.04 0.07 -0.04 1.80 1.54 2q3rA4 ARG 338 HG2 -0.13 -0.11 0.00 -0.04 1.67 1.40 2q3rA4 ARG 338 HG3 -0.20 0.45 0.09 -0.04 1.67 1.96 2q3rA4 ARG 338 HD2 -0.26 -0.01 -0.14 -0.04 3.22 2.77 2q3rA4 ARG 338 HD3 -0.16 0.03 -0.15 -0.04 3.22 2.89 2q3rA4 PHE 339 H -0.22 0.49 -0.49 -0.55 8.34 7.58 2q3rA4 PHE 339 HA -0.19 -0.02 0.59 -0.75 4.62 4.24 2q3rA4 PHE 339 HB2 -0.26 0.25 0.07 -0.04 3.15 3.17 2q3rA4 PHE 339 HB3 -0.19 -0.08 -0.07 -0.04 3.06 2.68 2q3rA4 PHE 339 HD2 -0.34 0.04 -0.11 -0.04 7.28 6.83 2q3rA4 PHE 339 HE2 -0.98 -0.04 -0.13 -0.04 7.38 6.20 2q3rA4 PHE 339 HZ -0.52 -0.07 -0.22 -0.04 7.32 6.46 2q3rA4 GLN 340 H -0.04 0.35 -0.14 -0.55 8.47 8.10 2q3rA4 GLN 340 HA -0.01 0.03 0.57 -0.75 4.36 4.20 2q3rA4 GLN 340 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 2q3rA4 GLN 340 HB3 -0.04 0.07 0.14 -0.04 2.02 2.14 2q3rA4 GLN 340 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.38 2q3rA4 GLN 340 HG3 -0.01 -0.04 0.15 -0.04 2.39 2.45 2q3rA4 GLN 340 HE21 0.02 0.03 0.04 -0.04 6.97 7.02 2q3rA4 GLN 340 HE22 0.01 0.03 0.08 -0.04 7.69 7.77 2q3rA4 VAL 341 H -0.03 0.05 -0.39 -0.55 8.24 7.32 2q3rA4 VAL 341 HA -0.02 0.17 0.83 -0.75 4.13 4.35 2q3rA4 VAL 341 HB -0.05 -0.03 0.01 -0.04 2.12 2.02 2q3rA4 VAL 341 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2q3rA4 VAL 341 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 2q3rA4 ASP 342 H -0.02 0.33 -0.01 -0.55 8.40 8.15 2q3rA4 ASP 342 HA -0.01 0.07 0.44 -0.75 4.63 4.38 2q3rA4 ASP 342 HB2 -0.03 -0.00 -0.25 -0.04 2.71 2.38 2q3rA4 ASP 342 HB3 -0.03 0.10 0.40 -0.04 2.70 3.13 2q3rA4 ALA 343 H -0.08 0.20 0.19 -0.55 8.40 8.17 2q3rA4 ALA 343 HA -0.05 0.17 0.67 -0.75 4.34 4.38 2q3rA4 ALA 343 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.31 2q3rA4 PRO 344 HA -0.10 -0.05 0.44 -0.51 4.44 4.22 2q3rA4 PRO 344 HB2 -0.03 0.06 0.00 -0.04 2.28 2.27 2q3rA4 PRO 344 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 2q3rA4 PRO 344 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 2q3rA4 PRO 344 HG3 -0.03 0.01 0.08 -0.04 2.03 2.06 2q3rA4 PRO 344 HD2 -0.04 0.06 0.21 -0.04 3.68 3.87 2q3rA4 PRO 344 HD3 -0.04 0.15 0.18 -0.04 3.65 3.90 2q3rA4 LEU 345 H -0.19 0.01 0.19 -0.55 8.37 7.83 2q3rA4 LEU 345 HA -0.12 0.10 0.49 -0.75 4.35 4.07 2q3rA4 LEU 345 HB2 -0.48 -0.09 0.01 -0.04 1.64 1.04 2q3rA4 LEU 345 HB3 -0.19 0.11 0.03 -0.04 1.64 1.54 2q3rA4 LEU 345 HG -0.34 0.00 0.09 -0.04 1.64 1.35 2q3rA4 LEU 345 HD13 -0.82 -0.04 -0.02 -0.04 0.93 0.01 2q3rA4 LEU 345 HD23 -0.33 0.02 -0.08 -0.04 0.89 0.46 2q3rA4 ASN 346 H 0.01 0.17 0.13 -0.55 8.53 8.30 2q3rA4 ASN 346 HA 0.08 -0.02 0.46 -0.75 4.76 4.52 2q3rA4 ASN 346 HB2 0.10 0.45 0.17 -0.04 2.88 3.56 2q3rA4 ASN 346 HB3 0.19 -0.05 0.10 -0.04 2.79 2.99 2q3rA4 ASN 346 HD21 0.01 0.45 0.12 -0.04 7.03 7.57 2q3rA4 ASN 346 HD22 0.03 0.33 0.20 -0.04 7.74 8.25 2q3rA4 LYS 347 H 0.12 0.05 0.16 -0.55 8.42 8.20 2q3rA4 LYS 347 HA 0.23 0.04 0.49 -0.75 4.32 4.33 2q3rA4 LYS 347 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 2q3rA4 LYS 347 HB3 -0.08 0.01 0.05 -0.04 1.79 1.72 2q3rA4 LYS 347 HG2 0.08 0.01 0.02 -0.04 1.46 1.53 2q3rA4 LYS 347 HG3 0.07 0.02 0.08 -0.04 1.46 1.59 2q3rA4 LYS 347 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2q3rA4 LYS 347 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2q3rA4 LYS 347 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 2q3rA4 LYS 347 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2q3rA4 TYR 348 H -0.55 0.05 0.13 -0.55 8.29 7.36 2q3rA4 TYR 348 HA 0.08 0.20 0.63 -0.75 4.56 4.73 2q3rA4 TYR 348 HB2 0.25 0.01 -0.03 -0.04 3.06 3.24 2q3rA4 TYR 348 HB3 -0.14 0.18 0.02 -0.04 2.98 3.00 2q3rA4 TYR 348 HD2 -0.58 -0.00 -0.21 -0.04 7.15 6.32 2q3rA4 TYR 348 HE2 -0.60 -0.01 -0.01 -0.04 6.85 6.18 2q3rA4 ASP 349 H 0.48 0.27 0.03 -0.55 8.40 8.64 2q3rA4 ASP 349 HA 0.06 0.13 0.83 -0.75 4.63 4.90 2q3rA4 ASP 349 HB2 0.16 0.09 -0.02 -0.04 2.71 2.89 2q3rA4 ASP 349 HB3 0.23 0.06 0.14 -0.04 2.70 3.09 2q3rA4 ARG 350 H -0.20 0.24 0.01 -0.55 8.46 7.95 2q3rA4 ARG 350 HA -2.45 0.07 0.33 -0.75 4.34 1.53 2q3rA4 ARG 350 HB2 -0.27 0.02 0.14 -0.04 1.90 1.75 2q3rA4 ARG 350 HB3 -0.33 0.02 -0.06 -0.04 1.80 1.38 2q3rA4 ARG 350 HG2 -1.49 -0.00 0.03 -0.04 1.67 0.16 2q3rA4 ARG 350 HG3 -0.25 0.02 0.02 -0.04 1.67 1.42 2q3rA4 ARG 350 HD2 -0.15 -0.00 -0.01 -0.04 3.22 3.01 2q3rA4 ARG 350 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2q3rA4 PRO 351 HA -0.01 0.04 0.38 -0.51 4.44 4.33 2q3rA4 PRO 351 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.21 2q3rA4 PRO 351 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2q3rA4 PRO 351 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 2q3rA4 PRO 351 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 2q3rA4 PRO 351 HD2 -0.07 0.06 -0.18 -0.04 3.68 3.45 2q3rA4 PRO 351 HD3 -0.12 0.05 0.11 -0.04 3.65 3.65 2q3rA4 THR 352 H 0.01 0.47 -0.65 -0.55 8.28 7.57 2q3rA4 THR 352 HA 0.06 0.10 1.01 -0.75 4.39 4.81 2q3rA4 THR 352 HB 0.06 0.14 0.17 -0.04 4.32 4.65 2q3rA4 THR 352 HG23 0.02 -0.06 -0.19 -0.04 1.22 0.95 2q3rA4 PHE 353 H 0.09 0.72 0.08 -0.55 8.34 8.69 2q3rA4 PHE 353 HA -0.18 0.13 0.54 -0.75 4.62 4.35 2q3rA4 PHE 353 HB2 -0.36 0.00 0.22 -0.04 3.15 2.97 2q3rA4 PHE 353 HB3 -1.11 0.01 -0.00 -0.04 3.06 1.91 2q3rA4 PHE 353 HD2 -0.15 0.07 -0.10 -0.04 7.28 7.06 2q3rA4 PHE 353 HE2 -0.14 -0.08 -0.17 -0.04 7.38 6.95 2q3rA4 PHE 353 HZ -0.64 -0.06 -0.10 -0.04 7.32 6.49 2q3rA4 TYR 354 H 0.16 0.00 -0.06 -0.55 8.29 7.85 2q3rA4 TYR 354 HA 0.01 0.39 0.76 -0.75 4.56 4.96 2q3rA4 TYR 354 HB2 0.06 -0.06 -0.04 -0.04 3.06 2.98 2q3rA4 TYR 354 HB3 0.02 -0.02 0.00 -0.04 2.98 2.95 2q3rA4 TYR 354 HD2 0.02 0.02 -0.11 -0.04 7.15 7.05 2q3rA4 TYR 354 HE2 0.04 -0.04 -0.04 -0.04 6.85 6.77 2q3rA4 THR 355 H 0.09 -0.02 -0.28 -0.55 8.28 7.53 2q3rA4 THR 355 HA 0.08 -0.02 0.40 -0.75 4.39 4.09 2q3rA4 THR 355 HB 0.03 -0.18 0.12 -0.04 4.32 4.25 2q3rA4 THR 355 HG23 0.06 -0.01 0.13 -0.04 1.22 1.36 2q3rA4 SER 356 H 0.04 -0.04 0.14 -0.55 8.46 8.05 2q3rA4 SER 356 HA -0.04 0.54 1.05 -0.75 4.49 5.29 2q3rA4 SER 356 HB2 0.27 -0.08 0.20 -0.04 3.95 4.29 2q3rA4 SER 356 HB3 0.11 0.16 0.05 -0.04 3.93 4.21 2q3rA4 ASP 357 H -0.02 0.07 -0.13 -0.55 8.40 7.77 2q3rA4 ASP 357 HA 0.02 0.07 0.50 -0.75 4.63 4.47 2q3rA4 ASP 357 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.77 2q3rA4 ASP 357 HB3 -0.02 0.16 0.05 -0.04 2.70 2.84 2q3rA4 PRO 358 HA -0.58 0.17 0.43 -0.51 4.44 3.95 2q3rA4 PRO 358 HB2 0.12 -0.02 0.03 -0.04 2.28 2.37 2q3rA4 PRO 358 HB3 0.39 -0.01 0.13 -0.04 2.02 2.49 2q3rA4 PRO 358 HG2 0.14 0.01 0.12 -0.04 2.03 2.25 2q3rA4 PRO 358 HG3 0.31 0.11 0.14 -0.04 2.03 2.55 2q3rA4 PRO 358 HD2 0.04 -0.02 0.24 -0.04 3.68 3.90 2q3rA4 PRO 358 HD3 0.07 0.16 0.32 -0.04 3.65 4.16 2q3rA4 VAL 359 H 0.01 -0.05 -0.19 -0.55 8.24 7.46 2q3rA4 VAL 359 HA 0.11 0.21 0.99 -0.75 4.13 4.69 2q3rA4 VAL 359 HB 0.03 -0.06 0.07 -0.04 2.12 2.12 2q3rA4 VAL 359 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 2q3rA4 VAL 359 HG23 0.07 0.02 -0.12 -0.04 0.95 0.87 2q3rA4 VAL 360 H 0.00 -0.00 0.03 -0.55 8.24 7.72 2q3rA4 VAL 360 HA -0.04 0.01 0.40 -0.75 4.13 3.75 2q3rA4 VAL 360 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 2q3rA4 VAL 360 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 2q3rA4 VAL 360 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 2q3rA4 GLY 361 H -0.15 0.10 0.15 -0.55 8.43 7.99 2q3rA4 GLY 361 HA2 -0.25 -0.02 0.28 -0.51 4.01 3.51 2q3rA4 GLY 361 HA3 0.01 0.08 0.44 -0.51 4.01 4.03 2q3rA4 TYR 362 H 0.04 0.22 -0.42 -0.55 8.29 7.58 2q3rA4 TYR 362 HA -0.01 0.27 0.89 -0.75 4.56 4.96 2q3rA4 TYR 362 HB2 -0.16 0.16 -0.38 -0.04 3.06 2.64 2q3rA4 TYR 362 HB3 -0.12 -0.17 -0.15 -0.04 2.98 2.50 2q3rA4 TYR 362 HD2 -0.33 0.22 0.05 -0.04 7.15 7.06 2q3rA4 TYR 362 HE2 -0.69 -0.07 -0.23 -0.04 6.85 5.81 2q3rA4 THR 363 H 0.08 0.25 0.24 -0.55 8.28 8.30 2q3rA4 THR 363 HA -0.03 0.34 0.98 -0.75 4.39 4.92 2q3rA4 THR 363 HB 0.02 0.01 0.15 -0.04 4.32 4.46 2q3rA4 THR 363 HG23 -0.15 0.01 0.03 -0.04 1.22 1.07 2q3rA4 ASP 364 H -0.05 0.09 -0.08 -0.55 8.40 7.81 2q3rA4 ASP 364 HA -0.00 0.23 0.69 -0.75 4.63 4.79 2q3rA4 ASP 364 HB2 -0.06 0.01 0.13 -0.04 2.71 2.76 2q3rA4 ASP 364 HB3 -0.03 -0.05 -0.04 -0.04 2.70 2.55 2q3rA4 TYR 365 H 0.05 0.20 -0.53 -0.55 8.29 7.45 2q3rA4 TYR 365 HA 0.00 0.05 0.55 -0.75 4.56 4.40 2q3rA4 TYR 365 HB2 -0.07 0.08 -0.04 -0.04 3.06 2.99 2q3rA4 TYR 365 HB3 -0.06 0.11 -0.24 -0.04 2.98 2.75 2q3rA4 TYR 365 HD2 0.03 0.17 -0.05 -0.04 7.15 7.25 2q3rA4 TYR 365 HE2 0.09 0.16 -0.09 -0.04 6.85 6.97 2q3rA4 PRO 366 HA 0.10 0.05 0.59 -0.51 4.44 4.68 2q3rA4 PRO 366 HB2 0.07 0.16 -0.02 -0.04 2.28 2.45 2q3rA4 PRO 366 HB3 0.07 -0.03 0.05 -0.04 2.02 2.06 2q3rA4 PRO 366 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 2q3rA4 PRO 366 HG3 0.05 -0.04 0.07 -0.04 2.03 2.07 2q3rA4 PRO 366 HD2 0.15 0.06 0.25 -0.04 3.68 4.10 2q3rA4 PRO 366 HD3 0.04 0.26 0.23 -0.04 3.65 4.14 2q3rA4 PHE 367 H 0.40 0.07 0.13 -0.55 8.34 8.38 2q3rA4 PHE 367 HA -0.01 0.04 0.53 -0.75 4.62 4.41 2q3rA4 PHE 367 HB2 -0.01 0.01 0.03 -0.04 3.15 3.13 2q3rA4 PHE 367 HB3 -0.02 -0.03 0.15 -0.04 3.06 3.11 2q3rA4 PHE 367 HD2 -0.01 -0.08 0.05 -0.04 7.28 7.20 2q3rA4 PHE 367 HE2 -0.01 0.12 0.02 -0.04 7.38 7.47 2q3rA4 PHE 367 HZ -0.02 0.02 0.10 -0.04 7.32 7.38 2q3rA4 LEU 368 H 0.14 0.07 0.12 -0.55 8.37 8.16 2q3rA4 LEU 368 HA 0.03 0.04 0.40 -0.75 4.35 4.06 2q3rA4 LEU 368 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 2q3rA4 LEU 368 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2q3rA4 LEU 368 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 2q3rA4 LEU 368 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2q3rA4 LEU 368 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 2q3rA4 GLU 369 H 0.02 0.04 0.05 -0.55 8.60 8.16 2q3rA4 GLU 369 HA 0.02 0.12 0.13 -0.75 4.29 3.81 2q3rA4 GLU 369 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 2q3rA4 GLU 369 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 2q3rA4 GLU 369 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2q3rA4 GLU 369 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39