============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 8 1.000 53.799 24.304 1.488 -99.200 -91.000 PHE 11 1.000 47.953 17.523 7.335 -99.200 -91.000 HIS 14 0.900 46.264 4.529 9.302 -99.200 -91.000 HIS 22 0.900 31.456 0.380 7.899 -99.200 -91.000 PHE 24 1.000 36.317 4.979 9.894 -99.200 -91.000 TYR 35 0.840 55.423 29.798 12.165 -99.200 -91.000 PHE 53 1.000 31.239 6.802 9.620 -99.200 -91.000 TRP 55 1.040 34.627 13.773 5.638 -99.200 -91.000 TRP6 55 1.020 36.127 12.017 5.186 -99.200 -91.000 PHE 62 1.000 40.671 12.804 8.599 -99.200 -91.000 TYR 66 0.840 49.795 22.809 9.247 -99.200 -91.000 HIS 69 0.900 48.746 29.719 18.870 -99.200 -91.000 TYR 76 0.840 51.830 22.551 25.464 -99.200 -91.000 PHE 81 1.000 55.405 19.132 16.036 -99.200 -91.000 PHE 85 1.000 50.370 18.341 18.795 -99.200 -91.000 TRP 87 1.040 45.046 15.652 18.449 -99.200 -91.000 TRP6 87 1.020 42.864 14.880 17.950 -99.200 -91.000 PHE 93 1.000 28.819 14.161 17.606 -99.200 -91.000 PHE 112 1.000 53.976 19.780 11.451 -99.200 -91.000 TYR 114 0.840 48.953 15.945 11.656 -99.200 -91.000 PHE 123 1.000 27.573 9.030 16.458 -99.200 -91.000 TRP 137 1.040 32.107 19.850 11.851 -99.200 -91.000 TRP6 137 1.020 31.095 19.160 13.879 -99.200 -91.000 TYR 145 0.840 40.593 24.568 30.463 -99.200 -91.000 HIS 166 0.900 22.825 25.191 13.505 -99.200 -91.000 TYR 167 0.840 24.017 15.136 15.889 -99.200 -91.000 TYR 175 0.840 44.236 20.148 21.689 -99.200 -91.000 TYR 187 0.840 45.349 30.099 23.132 -99.200 -91.000 HIS 198 0.900 30.867 15.928 -1.402 -99.200 -91.000 TYR 202 0.840 30.370 13.401 1.583 -99.200 -91.000 TYR 208 0.840 41.010 27.163 3.937 -99.200 -91.000 HIS 215 0.900 45.540 38.735 22.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5qA1 ASN 4 HA 0.07 -0.01 0.19 -0.75 4.76 4.26 2h5qA1 ASN 4 HB2 0.06 0.06 0.06 -0.04 2.88 3.01 2h5qA1 ASN 4 HB3 0.07 -0.05 -0.02 -0.04 2.79 2.75 2h5qA1 ASN 4 HD21 0.20 0.23 0.05 -0.04 7.03 7.47 2h5qA1 ASN 4 HD22 0.11 0.01 0.01 -0.04 7.74 7.84 2h5qA1 MET 5 H 0.05 0.19 0.10 -0.55 8.47 8.26 2h5qA1 MET 5 HA 0.14 0.24 0.56 -0.75 4.52 4.70 2h5qA1 ALA 6 H 0.03 0.12 -0.26 -0.55 8.40 7.74 2h5qA1 ALA 6 HA 0.01 0.09 0.56 -0.75 4.34 4.25 2h5qA1 ALA 6 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 2h5qA1 ILE 7 H 0.04 0.16 -0.37 -0.55 8.25 7.53 2h5qA1 ILE 7 HA -0.01 0.18 0.78 -0.75 4.18 4.38 2h5qA1 ILE 7 HB -0.01 -0.04 -0.01 -0.04 1.89 1.79 2h5qA1 ILE 7 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.49 2h5qA1 ILE 7 HG13 0.06 0.09 -0.20 -0.04 1.21 1.11 2h5qA1 ILE 7 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2h5qA1 ILE 7 HD13 0.11 0.01 -0.22 -0.04 0.88 0.74 2h5qA1 ILE 8 H 0.07 0.62 0.01 -0.55 8.25 8.39 2h5qA1 ILE 8 HA -0.08 0.08 0.81 -0.75 4.18 4.22 2h5qA1 ILE 8 HB 0.14 0.02 0.15 -0.04 1.89 2.16 2h5qA1 ILE 8 HG12 0.10 0.01 -0.00 -0.04 1.49 1.56 2h5qA1 ILE 8 HG13 0.13 0.03 0.04 -0.04 1.21 1.36 2h5qA1 ILE 8 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.79 2h5qA1 ILE 8 HD13 -0.13 0.00 -0.16 -0.04 0.88 0.55 2h5qA1 LYS 9 H -0.03 0.24 -0.11 -0.55 8.42 7.97 2h5qA1 LYS 9 HA 0.09 0.17 0.43 -0.75 4.32 4.26 2h5qA1 LYS 9 HB2 0.03 0.18 0.11 -0.04 1.87 2.15 2h5qA1 LYS 9 HB3 0.07 -0.18 0.17 -0.04 1.79 1.81 2h5qA1 LYS 9 HG2 0.02 0.07 -0.09 -0.04 1.46 1.42 2h5qA1 LYS 9 HG3 -0.01 0.11 -0.13 -0.04 1.46 1.39 2h5qA1 LYS 9 HD2 0.00 0.03 0.09 -0.04 1.69 1.77 2h5qA1 LYS 9 HD3 0.04 -0.09 0.07 -0.04 1.68 1.65 2h5qA1 LYS 9 HE2 0.01 0.01 0.06 -0.04 2.99 3.03 2h5qA1 LYS 9 HE3 -0.01 0.06 0.08 -0.04 2.99 3.09 2h5qA1 GLU 10 H 0.11 0.12 0.16 -0.55 8.60 8.44 2h5qA1 GLU 10 HA 0.34 0.08 0.41 -0.75 4.29 4.37 2h5qA1 GLU 10 HB2 0.10 -0.01 0.11 -0.04 2.09 2.25 2h5qA1 GLU 10 HB3 0.15 -0.04 0.12 -0.04 1.99 2.18 2h5qA1 GLU 10 HG2 -0.06 0.00 0.03 -0.04 2.34 2.28 2h5qA1 GLU 10 HG3 -0.05 0.04 0.07 -0.04 2.34 2.37 2h5qA1 PHE 11 H 0.22 0.12 -0.19 -0.55 8.34 7.93 2h5qA1 PHE 11 HA 0.13 0.33 0.87 -0.75 4.62 5.20 2h5qA1 PHE 11 HB2 0.07 -0.02 -0.00 -0.04 3.15 3.16 2h5qA1 PHE 11 HB3 0.05 -0.06 0.11 -0.04 3.06 3.12 2h5qA1 PHE 11 HD2 0.07 0.00 -0.06 -0.04 7.28 7.25 2h5qA1 PHE 11 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.30 2h5qA1 PHE 11 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 2h5qA1 MET 12 H -0.32 0.61 0.32 -0.55 8.47 8.53 2h5qA1 MET 12 HA -0.21 0.18 0.99 -0.75 4.52 4.74 2h5qA1 MET 12 HB2 0.02 -0.05 -0.04 -0.04 2.15 2.05 2h5qA1 MET 12 HB3 -0.22 0.06 0.05 -0.04 2.03 1.88 2h5qA1 MET 12 HG2 -0.06 0.09 -0.49 -0.04 2.63 2.13 2h5qA1 MET 12 HG3 -0.16 -0.02 -0.07 -0.04 2.56 2.27 2h5qA1 MET 12 HE3 -0.81 -0.01 0.04 -0.04 2.10 1.27 2h5qA1 ARG 13 H -0.16 0.22 0.29 -0.55 8.46 8.26 2h5qA1 ARG 13 HA -0.12 0.20 1.09 -0.75 4.34 4.76 2h5qA1 ARG 13 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.93 2h5qA1 ARG 13 HB3 -0.08 0.09 0.23 -0.04 1.80 2.00 2h5qA1 ARG 13 HG2 -0.09 0.02 0.08 -0.04 1.67 1.64 2h5qA1 ARG 13 HG3 -0.12 -0.07 -0.03 -0.04 1.67 1.42 2h5qA1 ARG 13 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 2h5qA1 ARG 13 HD3 0.02 0.02 0.04 -0.04 3.22 3.25 2h5qA1 PHE 14 H -0.22 0.56 0.36 -0.55 8.34 8.49 2h5qA1 PHE 14 HA -0.06 0.27 0.74 -0.75 4.62 4.82 2h5qA1 PHE 14 HB2 -0.53 0.08 -0.01 -0.04 3.15 2.64 2h5qA1 PHE 14 HB3 0.10 -0.02 -0.13 -0.04 3.06 2.96 2h5qA1 PHE 14 HD2 -0.01 0.01 -0.45 -0.04 7.28 6.79 2h5qA1 PHE 14 HE2 -0.02 -0.01 -0.24 -0.04 7.38 7.07 2h5qA1 PHE 14 HZ 0.10 0.00 -0.22 -0.04 7.32 7.16 2h5qA1 LYS 15 H 0.07 0.70 0.39 -0.55 8.42 9.03 2h5qA1 LYS 15 HA 0.08 0.21 1.09 -0.75 4.32 4.95 2h5qA1 LYS 15 HB2 0.07 -0.04 0.17 -0.04 1.87 2.03 2h5qA1 LYS 15 HB3 0.08 0.03 0.16 -0.04 1.79 2.01 2h5qA1 LYS 15 HG2 0.01 0.03 0.04 -0.04 1.46 1.51 2h5qA1 LYS 15 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.25 2h5qA1 LYS 15 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2h5qA1 LYS 15 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 2h5qA1 LYS 15 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2h5qA1 LYS 15 HE3 0.00 0.03 -0.05 -0.04 2.99 2.94 2h5qA1 VAL 16 H 0.21 0.66 0.35 -0.55 8.24 8.92 2h5qA1 VAL 16 HA 0.30 0.32 1.05 -0.75 4.13 5.04 2h5qA1 VAL 16 HB 0.58 0.02 -0.21 -0.04 2.12 2.48 2h5qA1 VAL 16 HG13 0.39 -0.02 -0.21 -0.04 0.97 1.09 2h5qA1 VAL 16 HG23 0.50 -0.01 -0.24 -0.04 0.95 1.17 2h5qA1 HIS 17 H 0.28 0.66 0.38 -0.55 8.41 9.19 2h5qA1 HIS 17 HA 0.17 0.25 1.06 -0.75 4.63 5.36 2h5qA1 HIS 17 HB2 0.09 -0.01 0.08 -0.04 3.26 3.38 2h5qA1 HIS 17 HB3 0.08 -0.02 0.23 -0.04 3.20 3.45 2h5qA1 HIS 17 HD2 0.08 -0.03 0.04 -0.04 6.97 7.02 2h5qA1 HIS 17 HE1 0.00 -0.04 -0.10 -0.04 7.75 7.56 2h5qA1 MET 18 H -0.16 0.66 0.34 -0.55 8.47 8.77 2h5qA1 MET 18 HA -0.08 0.32 1.02 -0.75 4.52 5.03 2h5qA1 MET 18 HB2 0.14 0.02 -0.10 -0.04 2.15 2.18 2h5qA1 MET 18 HB3 0.23 -0.10 0.05 -0.04 2.03 2.17 2h5qA1 MET 18 HG2 -0.08 -0.04 -0.58 -0.04 2.63 1.89 2h5qA1 MET 18 HG3 -0.08 0.05 -0.22 -0.04 2.56 2.27 2h5qA1 MET 18 HE3 -0.47 0.02 -0.21 -0.04 2.10 1.40 2h5qA1 GLU 19 H -0.12 0.69 0.40 -0.55 8.60 9.03 2h5qA1 GLU 19 HA -0.21 0.20 1.00 -0.75 4.29 4.53 2h5qA1 GLY 20 H -0.71 0.66 0.35 -0.55 8.43 8.17 2h5qA1 GLY 20 HA2 -0.29 0.31 1.06 -0.51 4.01 4.57 2h5qA1 GLY 20 HA3 -0.76 -0.04 0.25 -0.51 4.01 2.95 2h5qA1 SER 21 H -0.09 0.55 0.35 -0.55 8.46 8.73 2h5qA1 SER 21 HA 0.13 0.45 0.58 -0.75 4.49 4.90 2h5qA1 SER 21 HB2 0.04 0.00 -0.23 -0.04 3.95 3.71 2h5qA1 SER 21 HB3 -0.05 0.05 -0.18 -0.04 3.93 3.71 2h5qA1 VAL 22 H 0.23 0.62 0.16 -0.55 8.24 8.69 2h5qA1 VAL 22 HA -0.02 0.17 0.93 -0.75 4.13 4.46 2h5qA1 VAL 22 HB -0.83 0.08 0.03 -0.04 2.12 1.36 2h5qA1 VAL 22 HG13 -0.54 -0.02 -0.20 -0.04 0.97 0.17 2h5qA1 VAL 22 HG23 -0.53 -0.00 -0.23 -0.04 0.95 0.14 2h5qA1 ASN 23 H 0.09 0.54 0.14 -0.55 8.53 8.75 2h5qA1 ASN 23 HA 0.07 -0.05 0.39 -0.75 4.76 4.42 2h5qA1 ASN 23 HB2 0.07 0.11 -0.23 -0.04 2.88 2.79 2h5qA1 ASN 23 HB3 0.08 0.06 0.26 -0.04 2.79 3.16 2h5qA1 ASN 23 HD21 0.13 0.48 0.08 -0.04 7.03 7.68 2h5qA1 ASN 23 HD22 0.08 0.04 0.02 -0.04 7.74 7.84 2h5qA1 GLY 24 H 0.07 0.08 -0.41 -0.55 8.43 7.63 2h5qA1 GLY 24 HA2 0.05 -0.01 0.22 -0.51 4.01 3.75 2h5qA1 GLY 24 HA3 0.06 0.12 0.46 -0.51 4.01 4.15 2h5qA1 HIS 25 H 0.22 0.53 -0.42 -0.55 8.41 8.19 2h5qA1 HIS 25 HA 0.12 0.08 0.62 -0.75 4.63 4.70 2h5qA1 HIS 25 HB2 0.15 0.04 0.08 -0.04 3.26 3.48 2h5qA1 HIS 25 HB3 0.26 -0.04 0.19 -0.04 3.20 3.56 2h5qA1 HIS 25 HD2 0.40 -0.15 -0.30 -0.04 6.97 6.88 2h5qA1 HIS 25 HE1 0.08 -0.02 -0.01 -0.04 7.75 7.75 2h5qA1 GLU 26 H -0.19 0.16 0.26 -0.55 8.60 8.28 2h5qA1 GLU 26 HA 0.01 0.21 0.71 -0.75 4.29 4.46 2h5qA1 GLU 26 HB2 -0.06 -0.05 0.12 -0.04 2.09 2.06 2h5qA1 GLU 26 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 2h5qA1 GLU 26 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.19 2h5qA1 GLU 26 HG3 -0.03 0.12 0.08 -0.04 2.34 2.47 2h5qA1 PHE 27 H -0.33 0.65 0.42 -0.55 8.34 8.52 2h5qA1 PHE 27 HA 0.07 0.08 0.49 -0.75 4.62 4.52 2h5qA1 PHE 27 HB2 0.18 0.10 0.12 -0.04 3.15 3.50 2h5qA1 PHE 27 HB3 0.28 0.12 -0.30 -0.04 3.06 3.12 2h5qA1 PHE 27 HD2 0.25 0.11 -0.35 -0.04 7.28 7.25 2h5qA1 PHE 27 HE2 0.08 -0.06 -0.33 -0.04 7.38 7.03 2h5qA1 PHE 27 HZ 0.05 -0.01 -0.25 -0.04 7.32 7.07 2h5qA1 GLU 28 H 0.25 0.43 0.40 -0.55 8.60 9.13 2h5qA1 GLU 28 HA -0.05 0.35 0.98 -0.75 4.29 4.82 2h5qA1 GLU 28 HB2 0.13 -0.13 0.07 -0.04 2.09 2.12 2h5qA1 GLU 28 HB3 0.09 0.07 0.11 -0.04 1.99 2.21 2h5qA1 GLU 28 HG2 0.00 0.09 0.24 -0.04 2.34 2.63 2h5qA1 GLU 28 HG3 0.04 -0.08 -0.28 -0.04 2.34 1.98 2h5qA1 ILE 29 H -0.00 0.67 0.41 -0.55 8.25 8.78 2h5qA1 ILE 29 HA 0.21 0.19 1.07 -0.75 4.18 4.89 2h5qA1 ILE 29 HB 0.40 -0.04 -0.00 -0.04 1.89 2.20 2h5qA1 ILE 29 HG12 0.40 0.01 -0.11 -0.04 1.49 1.75 2h5qA1 ILE 29 HG13 0.50 -0.06 -0.63 -0.04 1.21 0.98 2h5qA1 ILE 29 HG23 0.22 0.01 -0.28 -0.04 0.93 0.84 2h5qA1 ILE 29 HD13 0.37 -0.00 -0.20 -0.04 0.88 1.01 2h5qA1 GLU 30 H 0.13 0.66 0.43 -0.55 8.60 9.27 2h5qA1 GLU 30 HA 0.17 0.32 1.16 -0.75 4.29 5.18 2h5qA1 GLU 30 HB2 0.11 -0.03 0.15 -0.04 2.09 2.28 2h5qA1 GLU 30 HB3 0.12 0.05 0.16 -0.04 1.99 2.28 2h5qA1 GLU 30 HG2 0.32 0.07 0.14 -0.04 2.34 2.83 2h5qA1 GLU 30 HG3 0.21 -0.12 -0.22 -0.04 2.34 2.18 2h5qA1 GLY 31 H 0.14 0.65 0.47 -0.55 8.43 9.15 2h5qA1 GLY 31 HA2 0.03 0.17 0.83 -0.51 4.01 4.52 2h5qA1 GLY 31 HA3 0.03 -0.00 0.46 -0.51 4.01 3.98 2h5qA1 GLU 32 H -0.05 0.53 0.46 -0.55 8.60 9.00 2h5qA1 GLU 32 HA -0.12 0.26 1.07 -0.75 4.29 4.74 2h5qA1 GLU 32 HB2 -0.09 -0.08 0.13 -0.04 2.09 2.02 2h5qA1 GLU 32 HB3 -0.12 0.09 0.22 -0.04 1.99 2.14 2h5qA1 GLU 32 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.30 2h5qA1 GLU 32 HG3 -0.01 0.13 -0.01 -0.04 2.34 2.40 2h5qA1 GLY 33 H -0.73 0.67 0.46 -0.55 8.43 8.29 2h5qA1 GLY 33 HA2 -0.47 0.14 1.10 -0.51 4.01 4.27 2h5qA1 GLY 33 HA3 -1.89 0.06 0.41 -0.51 4.01 2.09 2h5qA1 GLU 34 H -0.23 0.59 0.48 -0.55 8.60 8.90 2h5qA1 GLU 34 HA -0.16 0.24 0.84 -0.75 4.29 4.46 2h5qA1 GLU 34 HB2 -0.21 0.01 0.12 -0.04 2.09 1.97 2h5qA1 GLU 34 HB3 -0.07 0.06 -0.09 -0.04 1.99 1.85 2h5qA1 GLU 34 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 2h5qA1 GLU 34 HG3 0.18 -0.00 -0.16 -0.04 2.34 2.32 2h5qA1 GLY 35 H -0.19 0.53 0.41 -0.55 8.43 8.63 2h5qA1 GLY 35 HA2 0.18 -0.03 0.37 -0.51 4.01 4.02 2h5qA1 GLY 35 HA3 0.11 0.18 0.75 -0.51 4.01 4.54 2h5qA1 ARG 36 H 0.29 0.67 0.26 -0.55 8.46 9.12 2h5qA1 ARG 36 HA 0.24 0.48 0.97 -0.75 4.34 5.27 2h5qA1 ARG 36 HB2 0.21 -0.06 0.25 -0.04 1.90 2.25 2h5qA1 ARG 36 HB3 0.21 -0.07 0.20 -0.04 1.80 2.09 2h5qA1 ARG 36 HG2 0.24 0.03 0.06 -0.04 1.67 1.95 2h5qA1 ARG 36 HG3 0.37 0.05 -0.21 -0.04 1.67 1.84 2h5qA1 ARG 36 HD2 0.23 -0.03 -0.04 -0.04 3.22 3.34 2h5qA1 ARG 36 HD3 0.18 -0.01 0.01 -0.04 3.22 3.35 2h5qA1 PRO 37 HA -0.08 0.00 0.26 -0.51 4.44 4.11 2h5qA1 PRO 37 HB2 -0.55 0.04 -0.06 -0.04 2.28 1.67 2h5qA1 PRO 37 HB3 -0.49 0.24 -0.02 -0.04 2.02 1.71 2h5qA1 PRO 37 HG2 -0.17 0.15 -0.10 -0.04 2.03 1.86 2h5qA1 PRO 37 HG3 -0.77 -0.04 -0.16 -0.04 2.03 1.02 2h5qA1 PRO 37 HD2 0.12 0.20 0.04 -0.04 3.68 4.00 2h5qA1 PRO 37 HD3 0.10 0.21 -0.02 -0.04 3.65 3.89 2h5qA1 TYR 38 H 0.23 0.14 -0.24 -0.55 8.29 7.87 2h5qA1 TYR 38 HA 0.05 0.20 0.64 -0.75 4.56 4.70 2h5qA1 TYR 38 HB2 0.05 -0.03 0.02 -0.04 3.06 3.07 2h5qA1 TYR 38 HB3 0.04 -0.01 0.10 -0.04 2.98 3.08 2h5qA1 TYR 38 HD2 0.03 -0.03 -0.00 -0.04 7.15 7.11 2h5qA1 TYR 38 HE2 0.01 0.11 -0.18 -0.04 6.85 6.75 2h5qA1 GLU 39 H 0.16 0.26 -0.23 -0.55 8.60 8.25 2h5qA1 GLU 39 HA 0.11 0.16 0.84 -0.75 4.29 4.65 2h5qA1 GLU 39 HB2 0.15 0.03 0.12 -0.04 2.09 2.35 2h5qA1 GLU 39 HB3 0.12 -0.02 0.10 -0.04 1.99 2.15 2h5qA1 GLU 39 HG2 0.11 0.03 -0.02 -0.04 2.34 2.42 2h5qA1 GLU 39 HG3 0.16 -0.09 -0.12 -0.04 2.34 2.25 2h5qA1 GLY 40 H 0.10 0.22 -0.28 -0.55 8.43 7.93 2h5qA1 GLY 40 HA2 0.07 0.27 0.06 -0.51 4.01 3.90 2h5qA1 GLY 40 HA3 0.04 0.09 0.51 -0.51 4.01 4.15 2h5qA1 THR 41 H 0.14 0.19 0.05 -0.55 8.28 8.11 2h5qA1 THR 41 HA -0.09 0.41 1.27 -0.75 4.39 5.23 2h5qA1 THR 41 HB 0.17 -0.02 0.07 -0.04 4.32 4.50 2h5qA1 THR 41 HG23 0.13 0.03 -0.17 -0.04 1.22 1.17 2h5qA1 GLN 42 H -0.29 0.52 0.42 -0.55 8.47 8.58 2h5qA1 GLN 42 HA -0.00 0.12 0.75 -0.75 4.36 4.47 2h5qA1 GLN 42 HB2 -0.23 0.05 -0.01 -0.04 2.15 1.92 2h5qA1 GLN 42 HB3 -0.46 0.05 -0.18 -0.04 2.02 1.40 2h5qA1 GLN 42 HG2 -0.15 0.08 -0.18 -0.04 2.40 2.11 2h5qA1 GLN 42 HG3 -0.09 -0.11 -0.28 -0.04 2.39 1.88 2h5qA1 GLN 42 HE21 -0.06 0.24 -0.19 -0.04 6.97 6.92 2h5qA1 GLN 42 HE22 -0.06 -0.01 -0.28 -0.04 7.69 7.30 2h5qA1 THR 43 H 0.01 0.66 0.49 -0.55 8.28 8.89 2h5qA1 THR 43 HA 0.11 0.27 1.14 -0.75 4.39 5.15 2h5qA1 THR 43 HB 0.09 0.02 0.14 -0.04 4.32 4.53 2h5qA1 THR 43 HG23 0.27 -0.02 -0.05 -0.04 1.22 1.38 2h5qA1 ALA 44 H 0.09 0.55 0.42 -0.55 8.40 8.92 2h5qA1 ALA 44 HA -0.12 0.23 1.02 -0.75 4.34 4.72 2h5qA1 ALA 44 HB3 0.23 0.00 -0.13 -0.04 1.41 1.47 2h5qA1 LYS 45 H -0.07 0.78 0.42 -0.55 8.42 8.99 2h5qA1 LYS 45 HA -0.03 0.17 1.09 -0.75 4.32 4.80 2h5qA1 LYS 45 HB2 -0.04 -0.02 0.25 -0.04 1.87 2.02 2h5qA1 LYS 45 HB3 -0.04 0.01 0.09 -0.04 1.79 1.81 2h5qA1 LYS 45 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2h5qA1 LYS 45 HG3 -0.03 -0.03 -0.15 -0.04 1.46 1.21 2h5qA1 LYS 45 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2h5qA1 LYS 45 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2h5qA1 LYS 45 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2h5qA1 LYS 45 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2h5qA1 LEU 46 H -0.06 0.88 0.42 -0.55 8.37 9.06 2h5qA1 LEU 46 HA -0.03 0.23 1.04 -0.75 4.35 4.84 2h5qA1 LEU 46 HB2 0.01 -0.04 0.00 -0.04 1.64 1.57 2h5qA1 LEU 46 HB3 0.11 0.01 -0.12 -0.04 1.64 1.60 2h5qA1 LEU 46 HG -0.77 -0.00 -0.22 -0.04 1.64 0.61 2h5qA1 LEU 46 HD13 -0.30 0.02 -0.33 -0.04 0.93 0.28 2h5qA1 LEU 46 HD23 0.08 -0.02 -0.29 -0.04 0.89 0.62 2h5qA1 LYS 47 H 0.06 0.74 0.41 -0.55 8.42 9.08 2h5qA1 LYS 47 HA 0.01 0.28 0.97 -0.75 4.32 4.83 2h5qA1 LYS 47 HB2 0.05 -0.01 0.15 -0.04 1.87 2.02 2h5qA1 LYS 47 HB3 0.04 0.07 0.03 -0.04 1.79 1.88 2h5qA1 LYS 47 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 2h5qA1 LYS 47 HG3 -0.00 -0.04 -0.35 -0.04 1.46 1.03 2h5qA1 LYS 47 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 2h5qA1 LYS 47 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2h5qA1 LYS 47 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2h5qA1 LYS 47 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2h5qA1 VAL 48 H 0.09 0.56 0.29 -0.55 8.24 8.63 2h5qA1 VAL 48 HA 0.23 0.11 0.89 -0.75 4.13 4.60 2h5qA1 VAL 48 HB 0.11 -0.06 0.25 -0.04 2.12 2.38 2h5qA1 VAL 48 HG13 0.17 -0.01 -0.16 -0.04 0.97 0.94 2h5qA1 VAL 48 HG23 0.26 0.00 0.06 -0.04 0.95 1.23 2h5qA1 THR 49 H 0.17 0.53 0.37 -0.55 8.28 8.80 2h5qA1 THR 49 HA 0.09 0.20 0.87 -0.75 4.39 4.79 2h5qA1 THR 49 HB 0.10 -0.02 0.06 -0.04 4.32 4.42 2h5qA1 THR 49 HG23 0.10 0.03 -0.07 -0.04 1.22 1.24 2h5qA1 LYS 50 H 0.17 0.38 0.32 -0.55 8.42 8.74 2h5qA1 LYS 50 HA 0.10 0.16 0.61 -0.75 4.32 4.44 2h5qA1 LYS 50 HB2 0.11 -0.12 0.05 -0.04 1.87 1.87 2h5qA1 LYS 50 HB3 0.08 0.05 0.06 -0.04 1.79 1.94 2h5qA1 LYS 50 HG2 0.08 0.20 0.03 -0.04 1.46 1.72 2h5qA1 LYS 50 HG3 0.11 -0.09 -0.34 -0.04 1.46 1.09 2h5qA1 LYS 50 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.64 2h5qA1 LYS 50 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2h5qA1 LYS 50 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 2h5qA1 LYS 50 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 2h5qA1 GLY 51 H 0.11 0.17 0.15 -0.55 8.43 8.31 2h5qA1 GLY 51 HA2 0.13 0.04 0.36 -0.51 4.01 4.02 2h5qA1 GLY 51 HA3 0.24 0.25 0.60 -0.51 4.01 4.59 2h5qA1 GLY 52 H 0.13 -0.02 -0.24 -0.55 8.43 7.74 2h5qA1 GLY 52 HA2 0.08 0.10 0.48 -0.51 4.01 4.16 2h5qA1 GLY 52 HA3 0.08 -0.02 0.20 -0.51 4.01 3.76 2h5qA1 PRO 53 HA 0.00 -0.03 0.36 -0.51 4.44 4.27 2h5qA1 PRO 53 HB2 -0.04 0.18 -0.01 -0.04 2.28 2.38 2h5qA1 PRO 53 HB3 -0.00 -0.10 0.10 -0.04 2.02 1.98 2h5qA1 PRO 53 HG2 -0.03 0.07 0.01 -0.04 2.03 2.05 2h5qA1 PRO 53 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.02 2h5qA1 PRO 53 HD2 0.03 0.13 0.37 -0.04 3.68 4.17 2h5qA1 PRO 53 HD3 0.02 0.01 0.13 -0.04 3.65 3.77 2h5qA1 LEU 54 H -0.12 0.10 0.12 -0.55 8.37 7.92 2h5qA1 LEU 54 HA -0.38 0.23 0.48 -0.75 4.35 3.92 2h5qA1 LEU 54 HB2 -0.53 0.03 0.12 -0.04 1.64 1.22 2h5qA1 LEU 54 HB3 -1.53 -0.04 -0.02 -0.04 1.64 0.01 2h5qA1 LEU 54 HG -0.11 -0.08 0.05 -0.04 1.64 1.45 2h5qA1 LEU 54 HD13 -0.29 -0.01 -0.08 -0.04 0.93 0.51 2h5qA1 LEU 54 HD23 -0.20 0.06 -0.14 -0.04 0.89 0.57 2h5qA1 PRO 55 HA -0.19 0.16 0.60 -0.51 4.44 4.49 2h5qA1 PRO 55 HB2 -0.08 0.00 0.22 -0.04 2.28 2.38 2h5qA1 PRO 55 HB3 -0.17 0.04 0.11 -0.04 2.02 1.96 2h5qA1 PRO 55 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.89 2h5qA1 PRO 55 HG3 -0.45 0.01 0.07 -0.04 2.03 1.62 2h5qA1 PRO 55 HD2 -0.55 0.02 0.14 -0.04 3.68 3.25 2h5qA1 PRO 55 HD3 -0.98 0.30 0.23 -0.04 3.65 3.16 2h5qA1 PHE 56 H -0.76 0.22 -0.59 -0.55 8.34 6.65 2h5qA1 PHE 56 HA -0.20 0.30 0.67 -0.75 4.62 4.64 2h5qA1 PHE 56 HB2 -0.32 -0.17 -0.12 -0.04 3.15 2.50 2h5qA1 PHE 56 HB3 -0.21 0.09 -0.28 -0.04 3.06 2.62 2h5qA1 PHE 56 HD2 -0.23 0.10 -0.35 -0.04 7.28 6.76 2h5qA1 PHE 56 HE2 -0.25 0.04 -0.18 -0.04 7.38 6.95 2h5qA1 PHE 56 HZ -1.28 0.01 -0.20 -0.04 7.32 5.81 2h5qA1 ALA 57 H -0.07 0.30 0.18 -0.55 8.40 8.26 2h5qA1 ALA 57 HA -0.23 0.11 0.35 -0.75 4.34 3.82 2h5qA1 ALA 57 HB3 -0.17 -0.03 0.12 -0.04 1.41 1.29 2h5qA1 TRP 58 H -0.19 0.25 0.19 -0.55 7.97 7.66 2h5qA1 TRP 58 HA -0.08 0.13 0.34 -0.75 4.62 4.26 2h5qA1 TRP 58 HB2 -0.27 0.14 0.11 -0.04 3.23 3.17 2h5qA1 TRP 58 HB3 -0.32 -0.03 0.05 -0.04 3.23 2.88 2h5qA1 TRP 58 HD1 0.16 -0.04 -0.31 -0.04 7.22 6.99 2h5qA1 TRP 58 HE1 0.25 0.02 -0.19 -0.04 10.20 10.24 2h5qA1 TRP 58 HE3 -0.03 0.08 0.00 -0.04 7.59 7.60 2h5qA1 TRP 58 HZ2 -0.02 0.02 -0.21 -0.04 7.44 7.18 2h5qA1 TRP 58 HZ3 0.05 0.03 -0.11 -0.04 7.13 7.06 2h5qA1 TRP 58 HH2 -0.00 -0.02 -0.23 -0.04 7.19 6.90 2h5qA1 ASP 59 H 0.01 0.09 -0.29 -0.55 8.40 7.66 2h5qA1 ASP 59 HA 0.26 0.05 0.26 -0.75 4.63 4.45 2h5qA1 ASP 59 HB2 -0.19 -0.00 -0.09 -0.04 2.71 2.38 2h5qA1 ASP 59 HB3 -0.48 0.05 -0.10 -0.04 2.70 2.13 2h5qA1 ILE 60 H 0.00 0.37 -0.51 -0.55 8.25 7.56 2h5qA1 ILE 60 HA 0.49 0.09 0.37 -0.75 4.18 4.37 2h5qA1 ILE 60 HB 0.16 0.00 -0.04 -0.04 1.89 1.97 2h5qA1 ILE 60 HG12 -0.03 0.27 -0.06 -0.04 1.49 1.63 2h5qA1 ILE 60 HG13 -0.03 0.06 -0.37 -0.04 1.21 0.83 2h5qA1 ILE 60 HG23 -0.20 -0.03 -0.12 -0.04 0.93 0.54 2h5qA1 ILE 60 HD13 -0.51 -0.03 -0.15 -0.04 0.88 0.15 2h5qA1 LEU 61 H -0.15 0.50 -0.29 -0.55 8.37 7.87 2h5qA1 LEU 61 HA -0.11 0.13 0.48 -0.75 4.35 4.09 2h5qA1 LEU 61 HB2 -0.97 0.08 -0.08 -0.04 1.64 0.63 2h5qA1 LEU 61 HB3 -0.35 -0.04 -0.13 -0.04 1.64 1.08 2h5qA1 LEU 61 HG -0.10 0.01 -0.11 -0.04 1.64 1.40 2h5qA1 LEU 61 HD13 -0.41 -0.00 -0.16 -0.04 0.93 0.32 2h5qA1 LEU 61 HD23 0.07 -0.00 -0.27 -0.04 0.89 0.65 2h5qA1 SER 62 H -0.00 0.22 -0.22 -0.55 8.46 7.91 2h5qA1 SER 62 HA 0.44 0.02 0.09 -0.75 4.49 4.29 2h5qA1 SER 62 HB2 0.48 -0.03 -0.13 -0.04 3.95 4.24 2h5qA1 SER 62 HB3 0.52 -0.03 -0.09 -0.04 3.93 4.29 2h5qA1 PRO 63 HA -0.07 0.10 0.38 -0.51 4.44 4.34 2h5qA1 PRO 63 HB2 -0.23 0.05 -0.22 -0.04 2.28 1.84 2h5qA1 PRO 63 HB3 -0.38 -0.00 -0.06 -0.04 2.02 1.54 2h5qA1 PRO 63 HG2 -0.51 0.03 -0.14 -0.04 2.03 1.36 2h5qA1 PRO 63 HG3 -0.74 -0.03 -0.12 -0.04 2.03 1.09 2h5qA1 PRO 63 HD2 0.11 0.24 -0.53 -0.04 3.68 3.47 2h5qA1 PRO 63 HD3 0.43 0.15 -0.14 -0.04 3.65 4.05 2h5qA1 GLN 64 H -0.15 0.56 -0.65 -0.55 8.47 7.68 2h5qA1 GLN 64 HA 0.17 0.18 0.61 -0.75 4.36 4.56 2h5qA1 GLN 64 HB2 -0.48 0.02 -0.18 -0.04 2.15 1.47 2h5qA1 GLN 64 HB3 0.06 -0.05 -0.05 -0.04 2.02 1.94 2h5qA1 GLN 64 HG2 -0.14 0.15 -0.08 -0.04 2.40 2.29 2h5qA1 GLN 64 HG3 -0.05 -0.07 -0.14 -0.04 2.39 2.09 2h5qA1 GLN 64 HE21 0.04 -0.08 -0.23 -0.04 6.97 6.66 2h5qA1 GLN 64 HE22 0.07 0.39 -0.07 -0.04 7.69 8.04 2h5qA1 PHE 65 H 0.06 0.33 -0.38 -0.55 8.34 7.80 2h5qA1 PHE 65 HA 0.18 0.15 0.40 -0.75 4.62 4.60 2h5qA1 PHE 65 HB2 0.22 0.08 -0.09 -0.04 3.15 3.33 2h5qA1 PHE 65 HB3 0.31 -0.04 -0.14 -0.04 3.06 3.14 2h5qA1 PHE 65 HD2 0.22 0.03 -0.23 -0.04 7.28 7.26 2h5qA1 PHE 65 HE2 -0.13 -0.05 -0.33 -0.04 7.38 6.83 2h5qA1 PHE 65 HZ 0.02 -0.04 -0.23 -0.04 7.32 7.02 2h5qA1 SER 69 HA -0.35 -0.05 0.07 -0.75 4.49 3.41 2h5qA1 SER 69 HB2 -0.25 0.21 1.75 -0.04 3.95 5.61 2h5qA1 SER 69 HB3 -0.12 -0.02 -0.40 -0.04 3.93 3.35 2h5qA1 LYS 70 H 0.03 0.15 -0.07 -0.55 8.42 7.98 2h5qA1 LYS 70 HA -0.08 0.14 0.05 -0.75 4.32 3.67 2h5qA1 LYS 70 HB2 -0.14 -0.01 -0.11 -0.04 1.87 1.57 2h5qA1 LYS 70 HB3 -0.30 -0.02 -0.04 -0.04 1.79 1.38 2h5qA1 LYS 70 HG2 -0.25 0.09 -0.15 -0.04 1.46 1.11 2h5qA1 LYS 70 HG3 -0.43 -0.01 -0.15 -0.04 1.46 0.83 2h5qA1 LYS 70 HD2 -0.39 -0.03 -0.17 -0.04 1.69 1.06 2h5qA1 LYS 70 HD3 -0.21 0.04 -0.25 -0.04 1.68 1.21 2h5qA1 LYS 70 HE2 -0.29 0.08 -0.21 -0.04 2.99 2.52 2h5qA1 LYS 70 HE3 -0.28 -0.02 -0.19 -0.04 2.99 2.46 2h5qA1 ALA 71 H 0.07 0.09 -0.48 -0.55 8.40 7.53 2h5qA1 ALA 71 HA -0.09 0.04 0.49 -0.75 4.34 4.03 2h5qA1 ALA 71 HB3 -0.40 0.02 -0.11 -0.04 1.41 0.88 2h5qA1 TYR 72 H 0.17 0.38 -0.45 -0.55 8.29 7.84 2h5qA1 TYR 72 HA -0.06 0.20 0.77 -0.75 4.56 4.72 2h5qA1 TYR 72 HB2 -0.02 0.13 -0.08 -0.04 3.06 3.05 2h5qA1 TYR 72 HB3 0.00 -0.06 -0.13 -0.04 2.98 2.76 2h5qA1 TYR 72 HD2 -0.00 0.01 -0.33 -0.04 7.15 6.79 2h5qA1 TYR 72 HE2 0.06 -0.02 -0.25 -0.04 6.85 6.60 2h5qA1 VAL 73 H 0.01 0.27 -0.46 -0.55 8.24 7.51 2h5qA1 VAL 73 HA 0.00 0.24 0.83 -0.75 4.13 4.46 2h5qA1 VAL 73 HB 0.18 -0.01 -0.06 -0.04 2.12 2.19 2h5qA1 VAL 73 HG13 -0.19 -0.01 -0.37 -0.04 0.97 0.35 2h5qA1 VAL 73 HG23 -0.06 -0.03 -0.26 -0.04 0.95 0.57 2h5qA1 LYS 74 H -0.00 0.50 0.19 -0.55 8.42 8.56 2h5qA1 LYS 74 HA 0.07 0.11 0.50 -0.75 4.32 4.25 2h5qA1 LYS 74 HB2 0.05 -0.04 -0.47 -0.04 1.87 1.37 2h5qA1 LYS 74 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 2h5qA1 LYS 74 HG2 0.02 -0.08 -0.29 -0.04 1.46 1.06 2h5qA1 LYS 74 HG3 0.08 0.21 0.04 -0.04 1.46 1.75 2h5qA1 LYS 74 HD2 0.06 0.04 0.04 -0.04 1.69 1.80 2h5qA1 LYS 74 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2h5qA1 LYS 74 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.87 2h5qA1 LYS 74 HE3 0.06 0.03 0.00 -0.04 2.99 3.04 2h5qA1 HIS 75 H 0.15 0.22 0.22 -0.55 8.41 8.46 2h5qA1 HIS 75 HA -0.06 0.16 1.02 -0.75 4.63 5.00 2h5qA1 HIS 75 HB2 -0.03 -0.06 0.09 -0.04 3.26 3.22 2h5qA1 HIS 75 HB3 -0.10 0.25 -0.06 -0.04 3.20 3.24 2h5qA1 HIS 75 HD2 -0.40 0.02 -0.16 -0.04 6.97 6.38 2h5qA1 HIS 75 HE1 -0.04 -0.01 -0.13 -0.04 7.75 7.52 2h5qA1 PRO 76 HA 0.03 0.05 0.53 -0.51 4.44 4.54 2h5qA1 PRO 76 HB2 -0.03 -0.08 -0.06 -0.04 2.28 2.07 2h5qA1 PRO 76 HB3 0.09 -0.00 0.09 -0.04 2.02 2.15 2h5qA1 PRO 76 HG2 -0.52 -0.04 -0.06 -0.04 2.03 1.38 2h5qA1 PRO 76 HG3 -0.13 0.09 0.08 -0.04 2.03 2.03 2h5qA1 PRO 76 HD2 -0.20 0.05 0.12 -0.04 3.68 3.61 2h5qA1 PRO 76 HD3 -0.16 0.40 0.17 -0.04 3.65 4.01 2h5qA1 ALA 77 H 0.05 0.11 0.17 -0.55 8.40 8.18 2h5qA1 ALA 77 HA 0.04 0.15 0.35 -0.75 4.34 4.13 2h5qA1 ALA 77 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2h5qA1 ASP 78 H 0.06 0.01 -0.38 -0.55 8.40 7.54 2h5qA1 ASP 78 HA 0.02 0.22 0.76 -0.75 4.63 4.86 2h5qA1 ASP 78 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 2h5qA1 ASP 78 HB3 0.03 -0.02 0.01 -0.04 2.70 2.67 2h5qA1 ILE 79 H -0.01 0.56 -0.51 -0.55 8.25 7.74 2h5qA1 ILE 79 HA -0.11 0.15 0.85 -0.75 4.18 4.32 2h5qA1 ILE 79 HB -0.15 0.04 0.05 -0.04 1.89 1.78 2h5qA1 ILE 79 HG12 -0.11 0.05 -0.09 -0.04 1.49 1.30 2h5qA1 ILE 79 HG13 -0.09 -0.15 -0.30 -0.04 1.21 0.63 2h5qA1 ILE 79 HG23 -0.81 0.01 -0.15 -0.04 0.93 -0.06 2h5qA1 ILE 79 HD13 -0.42 -0.01 -0.17 -0.04 0.88 0.23 2h5qA1 PRO 80 HA -0.06 0.03 0.35 -0.51 4.44 4.24 2h5qA1 PRO 80 HB2 -0.04 0.03 -0.24 -0.04 2.28 1.99 2h5qA1 PRO 80 HB3 -0.02 0.02 -0.10 -0.04 2.02 1.88 2h5qA1 PRO 80 HG2 -0.03 0.13 -0.11 -0.04 2.03 1.98 2h5qA1 PRO 80 HG3 -0.02 0.03 -0.07 -0.04 2.03 1.93 2h5qA1 PRO 80 HD2 -0.09 -0.04 0.15 -0.04 3.68 3.67 2h5qA1 PRO 80 HD3 -0.05 0.28 -0.07 -0.04 3.65 3.78 2h5qA1 ASP 81 H -0.12 0.15 0.07 -0.55 8.40 7.96 2h5qA1 ASP 81 HA -0.65 0.16 0.63 -0.75 4.63 4.01 2h5qA1 ASP 81 HB2 -0.28 0.15 0.11 -0.04 2.71 2.64 2h5qA1 ASP 81 HB3 -0.16 -0.05 0.22 -0.04 2.70 2.66 2h5qA1 TYR 82 H -0.05 0.53 -0.14 -0.55 8.29 8.08 2h5qA1 TYR 82 HA -0.11 0.08 0.19 -0.75 4.56 3.96 2h5qA1 TYR 82 HB2 -0.10 0.17 0.09 -0.04 3.06 3.18 2h5qA1 TYR 82 HB3 -0.15 -0.08 0.05 -0.04 2.98 2.76 2h5qA1 TYR 82 HD2 -0.12 0.07 -0.36 -0.04 7.15 6.71 2h5qA1 TYR 82 HE2 -0.04 0.10 -0.08 -0.04 6.85 6.79 2h5qA1 LEU 83 H -0.18 0.13 -0.26 -0.55 8.37 7.51 2h5qA1 LEU 83 HA -0.60 0.09 0.36 -0.75 4.35 3.44 2h5qA1 LEU 83 HB2 -0.36 0.12 -0.13 -0.04 1.64 1.23 2h5qA1 LEU 83 HB3 -0.96 -0.03 -0.21 -0.04 1.64 0.40 2h5qA1 LEU 83 HG -0.22 -0.03 -0.12 -0.04 1.64 1.23 2h5qA1 LEU 83 HD13 -0.63 0.01 -0.17 -0.04 0.93 0.10 2h5qA1 LEU 83 HD23 -0.85 0.01 -0.25 -0.04 0.89 -0.24 2h5qA1 LYS 84 H -0.15 0.15 -0.16 -0.55 8.42 7.70 2h5qA1 LYS 84 HA 0.23 0.05 0.61 -0.75 4.32 4.47 2h5qA1 LYS 84 HB2 -0.07 0.06 0.13 -0.04 1.87 1.95 2h5qA1 LYS 84 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.74 2h5qA1 LYS 84 HG2 -0.13 0.00 0.07 -0.04 1.46 1.36 2h5qA1 LYS 84 HG3 -0.16 -0.02 0.07 -0.04 1.46 1.31 2h5qA1 LYS 84 HD2 -0.20 -0.05 0.02 -0.04 1.69 1.42 2h5qA1 LYS 84 HD3 -0.33 -0.03 -0.03 -0.04 1.68 1.25 2h5qA1 LYS 84 HE2 -1.32 -0.13 -0.21 -0.04 2.99 1.28 2h5qA1 LYS 84 HE3 -0.59 0.03 -0.04 -0.04 2.99 2.34 2h5qA1 LEU 85 H -0.08 0.51 -0.20 -0.55 8.37 8.05 2h5qA1 LEU 85 HA 0.03 0.04 0.28 -0.75 4.35 3.94 2h5qA1 LEU 85 HB2 -0.08 0.10 0.00 -0.04 1.64 1.62 2h5qA1 LEU 85 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.54 2h5qA1 LEU 85 HG -0.03 0.06 -0.05 -0.04 1.64 1.58 2h5qA1 LEU 85 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.68 2h5qA1 LEU 85 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2h5qA1 SER 86 H -0.19 0.21 -0.64 -0.55 8.46 7.30 2h5qA1 SER 86 HA -0.20 0.04 0.37 -0.75 4.49 3.95 2h5qA1 SER 86 HB2 -0.28 0.03 0.13 -0.04 3.95 3.78 2h5qA1 SER 86 HB3 -0.48 0.04 0.07 -0.04 3.93 3.51 2h5qA1 PHE 87 H 0.14 0.46 -0.37 -0.55 8.34 8.02 2h5qA1 PHE 87 HA 0.08 -0.13 0.40 -0.75 4.62 4.22 2h5qA1 PHE 87 HB2 0.10 0.20 0.07 -0.04 3.15 3.48 2h5qA1 PHE 87 HB3 0.11 -0.05 -0.02 -0.04 3.06 3.05 2h5qA1 PHE 87 HD2 0.16 0.14 -0.04 -0.04 7.28 7.49 2h5qA1 PHE 87 HE2 0.25 -0.04 -0.32 -0.04 7.38 7.23 2h5qA1 PHE 87 HZ 0.13 -0.07 -0.19 -0.04 7.32 7.16 2h5qA1 PRO 88 HA 0.38 0.04 0.30 -0.51 4.44 4.64 2h5qA1 PRO 88 HB2 0.10 0.04 -0.01 -0.04 2.28 2.37 2h5qA1 PRO 88 HB3 0.10 -0.00 0.08 -0.04 2.02 2.16 2h5qA1 PRO 88 HG2 0.06 0.02 0.08 -0.04 2.03 2.14 2h5qA1 PRO 88 HG3 0.06 0.00 0.09 -0.04 2.03 2.14 2h5qA1 PRO 88 HD2 0.06 0.14 0.19 -0.04 3.68 4.02 2h5qA1 PRO 88 HD3 0.08 0.08 0.31 -0.04 3.65 4.08 2h5qA1 GLU 89 H 0.03 0.25 0.10 -0.55 8.60 8.43 2h5qA1 GLU 89 HA 0.03 -0.00 0.44 -0.75 4.29 4.00 2h5qA1 GLU 89 HB2 -0.05 0.18 0.18 -0.04 2.09 2.36 2h5qA1 GLU 89 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 2h5qA1 GLU 89 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.30 2h5qA1 GLU 89 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30 2h5qA1 GLY 90 H -0.30 0.61 -0.10 -0.55 8.43 8.10 2h5qA1 GLY 90 HA2 -1.37 -0.06 0.03 -0.51 4.01 2.10 2h5qA1 GLY 90 HA3 -0.30 0.33 0.71 -0.51 4.01 4.24 2h5qA1 PHE 91 H -0.30 0.61 0.42 -0.55 8.34 8.51 2h5qA1 PHE 91 HA -0.11 0.14 0.95 -0.75 4.62 4.85 2h5qA1 PHE 91 HB2 -0.04 0.05 -0.23 -0.04 3.15 2.88 2h5qA1 PHE 91 HB3 -0.26 -0.00 -0.40 -0.04 3.06 2.36 2h5qA1 PHE 91 HD2 -0.10 0.07 -0.27 -0.04 7.28 6.94 2h5qA1 PHE 91 HE2 0.33 0.01 -0.22 -0.04 7.38 7.46 2h5qA1 PHE 91 HZ 0.03 -0.18 -0.20 -0.04 7.32 6.93 2h5qA1 LYS 92 H 0.19 0.62 0.37 -0.55 8.42 9.05 2h5qA1 LYS 92 HA -0.13 0.19 1.03 -0.75 4.32 4.65 2h5qA1 LYS 92 HB2 0.02 -0.03 0.12 -0.04 1.87 1.95 2h5qA1 LYS 92 HB3 -0.08 0.07 0.22 -0.04 1.79 1.96 2h5qA1 LYS 92 HG2 -0.10 -0.00 0.14 -0.04 1.46 1.46 2h5qA1 LYS 92 HG3 -0.03 -0.03 -0.17 -0.04 1.46 1.18 2h5qA1 LYS 92 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 2h5qA1 LYS 92 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.57 2h5qA1 LYS 92 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.90 2h5qA1 LYS 92 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2h5qA1 TRP 93 H -0.26 0.57 0.40 -0.55 7.97 8.13 2h5qA1 TRP 93 HA -0.07 0.35 0.94 -0.75 4.62 5.09 2h5qA1 TRP 93 HB2 -0.37 0.04 0.06 -0.04 3.23 2.92 2h5qA1 TRP 93 HB3 0.19 -0.03 -0.06 -0.04 3.23 3.29 2h5qA1 TRP 93 HD1 0.18 -0.04 -0.27 -0.04 7.22 7.05 2h5qA1 TRP 93 HE1 -0.21 0.02 -0.21 -0.04 10.20 9.75 2h5qA1 TRP 93 HE3 -0.19 0.01 -0.46 -0.04 7.59 6.90 2h5qA1 TRP 93 HZ2 -0.17 0.19 -0.14 -0.04 7.44 7.28 2h5qA1 TRP 93 HZ3 -0.13 -0.06 -0.21 -0.04 7.13 6.69 2h5qA1 TRP 93 HH2 -0.15 -0.04 -0.13 -0.04 7.19 6.84 2h5qA1 GLU 94 H 0.08 0.58 0.38 -0.55 8.60 9.10 2h5qA1 GLU 94 HA -0.02 0.32 1.06 -0.75 4.29 4.89 2h5qA1 ARG 95 H 0.08 0.67 0.45 -0.55 8.46 9.10 2h5qA1 ARG 95 HA -0.01 0.32 1.21 -0.75 4.34 5.10 2h5qA1 ARG 95 HB2 0.22 -0.01 -0.18 -0.04 1.90 1.90 2h5qA1 ARG 95 HB3 0.30 -0.05 0.02 -0.04 1.80 2.03 2h5qA1 ARG 95 HG2 0.01 -0.04 -0.41 -0.04 1.67 1.19 2h5qA1 ARG 95 HG3 -0.07 0.05 -0.14 -0.04 1.67 1.47 2h5qA1 ARG 95 HD2 0.10 -0.00 -0.23 -0.04 3.22 3.05 2h5qA1 ARG 95 HD3 -0.10 -0.04 -0.23 -0.04 3.22 2.81 2h5qA1 VAL 96 H -0.04 0.70 0.45 -0.55 8.24 8.80 2h5qA1 VAL 96 HA -0.01 0.23 1.04 -0.75 4.13 4.64 2h5qA1 VAL 96 HB -0.04 -0.02 0.19 -0.04 2.12 2.20 2h5qA1 VAL 96 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 2h5qA1 VAL 96 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 2h5qA1 MET 97 H -0.01 0.74 0.35 -0.55 8.47 9.01 2h5qA1 MET 97 HA -0.18 0.30 1.02 -0.75 4.52 4.91 2h5qA1 MET 97 HB2 0.01 -0.14 0.16 -0.04 2.15 2.14 2h5qA1 MET 97 HB3 -0.45 -0.02 -0.06 -0.04 2.03 1.46 2h5qA1 MET 97 HG2 -0.11 0.02 -0.18 -0.04 2.63 2.32 2h5qA1 MET 97 HG3 0.01 0.06 -0.19 -0.04 2.56 2.41 2h5qA1 MET 97 HE3 -0.06 -0.01 -0.16 -0.04 2.10 1.83 2h5qA1 ASN 98 H -0.18 0.72 0.30 -0.55 8.53 8.83 2h5qA1 ASN 98 HA -0.04 0.22 1.01 -0.75 4.76 5.19 2h5qA1 ASN 98 HB2 -0.09 0.01 0.23 -0.04 2.88 2.99 2h5qA1 ASN 98 HB3 -0.06 0.02 0.05 -0.04 2.79 2.75 2h5qA1 ASN 98 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.92 2h5qA1 ASN 98 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 2h5qA1 PHE 99 H 0.18 0.69 0.22 -0.55 8.34 8.88 2h5qA1 PHE 99 HA -0.14 0.26 0.92 -0.75 4.62 4.91 2h5qA1 PHE 99 HB2 0.03 -0.00 0.08 -0.04 3.15 3.21 2h5qA1 PHE 99 HB3 -0.30 -0.12 0.06 -0.04 3.06 2.65 2h5qA1 PHE 99 HD2 -0.25 0.10 -0.29 -0.04 7.28 6.79 2h5qA1 PHE 99 HE2 0.30 0.02 -0.19 -0.04 7.38 7.47 2h5qA1 PHE 99 HZ 0.35 0.06 -0.14 -0.04 7.32 7.56 2h5qA1 GLU 100 H -0.12 0.39 0.32 -0.55 8.60 8.64 2h5qA1 GLU 100 HA 0.01 0.11 0.15 -0.75 4.29 3.80 2h5qA1 GLU 100 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 2h5qA1 GLU 100 HB3 -0.01 0.03 0.18 -0.04 1.99 2.15 2h5qA1 GLU 100 HG2 -0.07 -0.03 0.23 -0.04 2.34 2.42 2h5qA1 GLU 100 HG3 0.20 0.04 -0.06 -0.04 2.34 2.47 2h5qA1 ASP 101 H 0.24 -0.02 -0.26 -0.55 8.40 7.81 2h5qA1 ASP 101 HA 0.10 0.23 0.83 -0.75 4.63 5.03 2h5qA1 ASP 101 HB2 0.12 0.04 0.23 -0.04 2.71 3.06 2h5qA1 ASP 101 HB3 0.23 0.00 0.09 -0.04 2.70 2.98 2h5qA1 GLY 102 H 0.07 0.58 -0.20 -0.55 8.43 8.32 2h5qA1 GLY 102 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 2h5qA1 GLY 102 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 2h5qA1 GLY 103 H -0.00 -0.13 -0.29 -0.55 8.43 7.46 2h5qA1 GLY 103 HA2 -0.70 0.24 0.40 -0.51 4.01 3.44 2h5qA1 GLY 103 HA3 -1.11 -0.15 0.22 -0.51 4.01 2.46 2h5qA1 VAL 104 H -0.57 0.51 0.37 -0.55 8.24 8.00 2h5qA1 VAL 104 HA 0.05 0.30 1.10 -0.75 4.13 4.83 2h5qA1 VAL 104 HB -0.08 -0.09 0.14 -0.04 2.12 2.05 2h5qA1 VAL 104 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.78 2h5qA1 VAL 104 HG23 -0.06 0.06 -0.16 -0.04 0.95 0.75 2h5qA1 VAL 105 H 0.17 0.63 0.37 -0.55 8.24 8.87 2h5qA1 VAL 105 HA 0.14 0.29 1.05 -0.75 4.13 4.85 2h5qA1 VAL 105 HB 0.33 -0.04 0.13 -0.04 2.12 2.50 2h5qA1 VAL 105 HG13 0.13 0.01 -0.26 -0.04 0.97 0.81 2h5qA1 VAL 105 HG23 0.44 -0.03 -0.14 -0.04 0.95 1.18 2h5qA1 THR 106 H 0.04 0.64 0.37 -0.55 8.28 8.78 2h5qA1 THR 106 HA 0.02 0.36 1.11 -0.75 4.39 5.13 2h5qA1 THR 106 HB -0.01 0.08 0.22 -0.04 4.32 4.56 2h5qA1 THR 106 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.13 2h5qA1 VAL 107 H 0.01 0.59 0.41 -0.55 8.24 8.71 2h5qA1 VAL 107 HA -0.09 0.33 1.20 -0.75 4.13 4.82 2h5qA1 VAL 107 HB 0.17 -0.09 0.01 -0.04 2.12 2.16 2h5qA1 VAL 107 HG13 -0.23 0.02 -0.10 -0.04 0.97 0.63 2h5qA1 VAL 107 HG23 0.09 -0.00 -0.34 -0.04 0.95 0.66 2h5qA1 THR 108 H -0.22 0.60 0.48 -0.55 8.28 8.58 2h5qA1 THR 108 HA -0.32 0.30 1.02 -0.75 4.39 4.63 2h5qA1 THR 108 HB -0.19 0.03 0.19 -0.04 4.32 4.31 2h5qA1 THR 108 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.03 2h5qA1 GLN 109 H -0.54 0.53 0.45 -0.55 8.47 8.36 2h5qA1 GLN 109 HA -0.50 0.39 1.17 -0.75 4.36 4.66 2h5qA1 GLN 109 HB2 -2.09 -0.03 -0.34 -0.04 2.15 -0.36 2h5qA1 GLN 109 HB3 -2.37 -0.12 -0.01 -0.04 2.02 -0.52 2h5qA1 GLN 109 HG2 -0.44 0.11 -0.10 -0.04 2.40 1.93 2h5qA1 GLN 109 HG3 -0.55 0.06 -0.15 -0.04 2.39 1.70 2h5qA1 GLN 109 HE21 -0.57 -0.05 -0.21 -0.04 6.97 6.09 2h5qA1 GLN 109 HE22 -0.29 0.04 -0.20 -0.04 7.69 7.20 2h5qA1 ASP 110 H -0.24 0.58 0.45 -0.55 8.40 8.64 2h5qA1 ASP 110 HA -0.21 0.19 1.12 -0.75 4.63 4.98 2h5qA1 ASP 110 HB2 -0.11 -0.03 0.06 -0.04 2.71 2.59 2h5qA1 ASP 110 HB3 -0.08 -0.06 0.19 -0.04 2.70 2.72 2h5qA1 SER 111 H -0.30 0.81 0.43 -0.55 8.46 8.85 2h5qA1 SER 111 HA 0.13 0.30 1.11 -0.75 4.49 5.28 2h5qA1 SER 111 HB2 -1.18 -0.04 0.14 -0.04 3.95 2.83 2h5qA1 SER 111 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.86 2h5qA1 SER 112 H 0.22 0.59 0.39 -0.55 8.46 9.12 2h5qA1 SER 112 HA 0.25 0.29 0.83 -0.75 4.49 5.11 2h5qA1 SER 112 HB2 0.11 0.02 0.13 -0.04 3.95 4.17 2h5qA1 SER 112 HB3 0.07 0.03 -0.03 -0.04 3.93 3.96 2h5qA1 LEU 113 H 0.23 0.40 0.19 -0.55 8.37 8.65 2h5qA1 LEU 113 HA 0.06 0.25 0.85 -0.75 4.35 4.75 2h5qA1 LEU 113 HB2 0.17 -0.00 -0.14 -0.04 1.64 1.63 2h5qA1 LEU 113 HB3 0.24 0.12 0.18 -0.04 1.64 2.14 2h5qA1 LEU 113 HG -0.05 -0.13 -0.21 -0.04 1.64 1.21 2h5qA1 LEU 113 HD13 -0.50 0.06 -0.32 -0.04 0.93 0.12 2h5qA1 LEU 113 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 2h5qA1 GLN 114 H -0.01 0.82 0.23 -0.55 8.47 8.98 2h5qA1 GLN 114 HA 0.02 0.12 0.88 -0.75 4.36 4.63 2h5qA1 GLN 114 HB2 0.04 0.04 -0.15 -0.04 2.15 2.03 2h5qA1 GLN 114 HB3 0.02 0.04 0.02 -0.04 2.02 2.07 2h5qA1 ASP 115 H -0.00 0.18 0.14 -0.55 8.40 8.17 2h5qA1 ASP 115 HA -0.01 0.03 0.35 -0.75 4.63 4.24 2h5qA1 ASP 115 HB2 -0.01 0.14 -0.07 -0.04 2.71 2.73 2h5qA1 ASP 115 HB3 -0.01 0.01 0.21 -0.04 2.70 2.88 2h5qA1 GLY 116 H -0.06 0.03 -0.37 -0.55 8.43 7.49 2h5qA1 GLY 116 HA2 -0.10 0.02 0.29 -0.51 4.01 3.71 2h5qA1 GLY 116 HA3 -0.06 0.12 0.41 -0.51 4.01 3.97 2h5qA1 GLU 117 H -0.09 0.45 -0.28 -0.55 8.60 8.14 2h5qA1 GLU 117 HA -0.23 0.20 1.01 -0.75 4.29 4.52 2h5qA1 GLU 117 HB2 -0.03 0.01 -0.02 -0.04 2.09 2.01 2h5qA1 GLU 117 HB3 -0.03 0.03 -0.11 -0.04 1.99 1.85 2h5qA1 GLU 117 HG2 -0.07 0.01 -0.12 -0.04 2.34 2.12 2h5qA1 GLU 117 HG3 -0.04 0.09 -0.16 -0.04 2.34 2.19 2h5qA1 PHE 118 H -0.19 0.47 0.36 -0.55 8.34 8.43 2h5qA1 PHE 118 HA -0.05 0.26 0.97 -0.75 4.62 5.05 2h5qA1 PHE 118 HB2 -0.14 -0.06 0.14 -0.04 3.15 3.05 2h5qA1 PHE 118 HB3 -0.15 0.01 0.02 -0.04 3.06 2.90 2h5qA1 PHE 118 HD2 -0.10 0.07 -0.13 -0.04 7.28 7.08 2h5qA1 PHE 118 HE2 -1.22 0.01 -0.13 -0.04 7.38 6.00 2h5qA1 PHE 118 HZ -0.48 0.03 -0.07 -0.04 7.32 6.76 2h5qA1 ILE 119 H 0.19 0.68 0.35 -0.55 8.25 8.91 2h5qA1 ILE 119 HA 0.03 0.22 1.02 -0.75 4.18 4.69 2h5qA1 ILE 119 HB 0.10 -0.08 0.08 -0.04 1.89 1.94 2h5qA1 ILE 119 HG12 0.05 0.03 -0.22 -0.04 1.49 1.32 2h5qA1 ILE 119 HG13 0.05 -0.05 -0.09 -0.04 1.21 1.08 2h5qA1 ILE 119 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.81 2h5qA1 ILE 119 HD13 0.03 0.05 -0.09 -0.04 0.88 0.83 2h5qA1 TYR 120 H 0.12 0.72 0.41 -0.55 8.29 8.99 2h5qA1 TYR 120 HA 0.00 0.35 1.11 -0.75 4.56 5.27 2h5qA1 TYR 120 HB2 0.14 -0.08 0.19 -0.04 3.06 3.27 2h5qA1 TYR 120 HB3 0.05 0.03 -0.06 -0.04 2.98 2.95 2h5qA1 TYR 120 HD2 -0.06 0.08 -0.24 -0.04 7.15 6.88 2h5qA1 TYR 120 HE2 -0.82 0.03 -0.14 -0.04 6.85 5.88 2h5qA1 LYS 121 H 0.04 0.60 0.40 -0.55 8.42 8.90 2h5qA1 LYS 121 HA 0.13 0.22 1.11 -0.75 4.32 5.03 2h5qA1 LYS 121 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 2h5qA1 LYS 121 HB3 -0.02 -0.07 0.22 -0.04 1.79 1.87 2h5qA1 LYS 121 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.29 2h5qA1 LYS 121 HG3 0.11 0.10 0.04 -0.04 1.46 1.67 2h5qA1 LYS 121 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 2h5qA1 LYS 121 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2h5qA1 LYS 121 HE2 0.17 0.03 0.01 -0.04 2.99 3.15 2h5qA1 LYS 121 HE3 -0.12 -0.03 -0.01 -0.04 2.99 2.78 2h5qA1 VAL 122 H 0.04 0.72 0.47 -0.55 8.24 8.92 2h5qA1 VAL 122 HA -0.27 0.27 1.14 -0.75 4.13 4.52 2h5qA1 VAL 122 HB -0.07 -0.13 0.12 -0.04 2.12 2.00 2h5qA1 VAL 122 HG13 -0.25 -0.00 -0.13 -0.04 0.97 0.54 2h5qA1 VAL 122 HG23 -0.04 0.03 -0.21 -0.04 0.95 0.69 2h5qA1 LYS 123 H -0.23 0.74 0.47 -0.55 8.42 8.85 2h5qA1 LYS 123 HA -0.11 0.31 1.16 -0.75 4.32 4.92 2h5qA1 LYS 123 HB2 -0.13 -0.06 0.20 -0.04 1.87 1.84 2h5qA1 LYS 123 HB3 -0.09 -0.00 0.07 -0.04 1.79 1.73 2h5qA1 LYS 123 HG2 -0.05 0.04 0.01 -0.04 1.46 1.42 2h5qA1 LYS 123 HG3 -0.09 -0.03 -0.29 -0.04 1.46 1.01 2h5qA1 LYS 123 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 2h5qA1 LYS 123 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 2h5qA1 LYS 123 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2h5qA1 LYS 123 HE3 -0.04 0.01 -0.10 -0.04 2.99 2.82 2h5qA1 LEU 124 H -0.13 0.59 0.46 -0.55 8.37 8.75 2h5qA1 LEU 124 HA -0.06 0.32 1.18 -0.75 4.35 5.04 2h5qA1 LEU 124 HB2 -0.06 0.01 -0.18 -0.04 1.64 1.37 2h5qA1 LEU 124 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.53 2h5qA1 LEU 124 HG 0.03 0.10 -0.06 -0.04 1.64 1.67 2h5qA1 LEU 124 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.73 2h5qA1 LEU 124 HD23 0.12 -0.03 -0.32 -0.04 0.89 0.62 2h5qA1 ARG 125 H -0.01 0.78 0.39 -0.55 8.46 9.07 2h5qA1 ARG 125 HA -0.01 0.23 1.09 -0.75 4.34 4.90 2h5qA1 ARG 125 HB2 -0.03 0.02 -0.04 -0.04 1.90 1.81 2h5qA1 ARG 125 HB3 -0.01 -0.03 0.17 -0.04 1.80 1.89 2h5qA1 ARG 125 HG2 0.01 -0.04 -0.34 -0.04 1.67 1.26 2h5qA1 ARG 125 HG3 -0.00 0.01 0.00 -0.04 1.67 1.64 2h5qA1 ARG 125 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.08 2h5qA1 ARG 125 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.13 2h5qA1 GLY 126 H 0.04 0.81 0.49 -0.55 8.43 9.22 2h5qA1 GLY 126 HA2 0.14 0.43 1.29 -0.51 4.01 5.36 2h5qA1 GLY 126 HA3 0.18 -0.07 0.46 -0.51 4.01 4.07 2h5qA1 THR 127 H -0.04 0.75 0.48 -0.55 8.28 8.92 2h5qA1 THR 127 HA 0.04 0.01 0.99 -0.75 4.39 4.67 2h5qA1 THR 127 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 2h5qA1 THR 127 HG23 0.01 0.00 -0.24 -0.04 1.22 0.94 2h5qA1 ASN 128 H -0.01 0.15 0.19 -0.55 8.53 8.31 2h5qA1 ASN 128 HA -0.03 0.05 0.29 -0.75 4.76 4.32 2h5qA1 ASN 128 HB2 -0.08 -0.07 -0.18 -0.04 2.88 2.51 2h5qA1 ASN 128 HB3 -0.15 0.30 0.09 -0.04 2.79 2.99 2h5qA1 ASN 128 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 2h5qA1 ASN 128 HD22 -0.06 0.26 0.08 -0.04 7.74 7.98 2h5qA1 PHE 129 H 0.10 -0.02 -0.32 -0.55 8.34 7.55 2h5qA1 PHE 129 HA -0.01 0.14 0.76 -0.75 4.62 4.76 2h5qA1 PHE 129 HB2 -0.06 -0.00 -0.00 -0.04 3.15 3.04 2h5qA1 PHE 129 HB3 -0.07 -0.01 -0.06 -0.04 3.06 2.87 2h5qA1 PHE 129 HD2 -0.09 -0.04 -0.09 -0.04 7.28 7.01 2h5qA1 PHE 129 HE2 -0.43 0.00 -0.08 -0.04 7.38 6.83 2h5qA1 PHE 129 HZ -0.25 0.06 -0.23 -0.04 7.32 6.86 2h5qA1 PRO 130 HA 0.04 0.10 0.41 -0.51 4.44 4.48 2h5qA1 PRO 130 HB2 0.03 -0.15 0.04 -0.04 2.28 2.15 2h5qA1 PRO 130 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2h5qA1 PRO 130 HG2 0.06 0.03 0.14 -0.04 2.03 2.21 2h5qA1 PRO 130 HG3 0.04 0.18 0.12 -0.04 2.03 2.33 2h5qA1 PRO 130 HD2 0.15 -0.09 0.21 -0.04 3.68 3.91 2h5qA1 PRO 130 HD3 0.06 0.34 0.27 -0.04 3.65 4.29 2h5qA1 SER 131 H 0.02 0.16 0.19 -0.55 8.46 8.29 2h5qA1 SER 131 HA 0.02 0.14 0.32 -0.75 4.49 4.21 2h5qA1 SER 131 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 2h5qA1 SER 131 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 2h5qA1 ASP 132 H 0.00 0.00 -0.25 -0.55 8.40 7.61 2h5qA1 ASP 132 HA -0.02 0.26 0.77 -0.75 4.63 4.88 2h5qA1 ASP 132 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 2h5qA1 ASP 132 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 2h5qA1 GLY 133 H -0.02 0.40 -0.45 -0.55 8.43 7.81 2h5qA1 GLY 133 HA2 -0.08 0.17 0.45 -0.51 4.01 4.04 2h5qA1 GLY 133 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.73 2h5qA1 PRO 134 HA -0.19 0.17 0.30 -0.51 4.44 4.20 2h5qA1 PRO 134 HB2 -0.39 -0.00 -0.12 -0.04 2.28 1.73 2h5qA1 PRO 134 HB3 -0.25 0.12 0.01 -0.04 2.02 1.86 2h5qA1 PRO 134 HG2 -1.40 -0.03 0.02 -0.04 2.03 0.59 2h5qA1 PRO 134 HG3 -0.62 0.11 0.02 -0.04 2.03 1.50 2h5qA1 PRO 134 HD2 -0.33 0.06 0.21 -0.04 3.68 3.58 2h5qA1 PRO 134 HD3 -0.21 0.23 0.16 -0.04 3.65 3.79 2h5qA1 VAL 135 H -0.34 0.11 -0.27 -0.55 8.24 7.20 2h5qA1 VAL 135 HA -0.29 0.04 0.59 -0.75 4.13 3.71 2h5qA1 VAL 135 HB -0.51 0.01 0.05 -0.04 2.12 1.63 2h5qA1 VAL 135 HG13 -0.87 0.03 -0.15 -0.04 0.97 -0.06 2h5qA1 VAL 135 HG23 -0.48 0.00 -0.07 -0.04 0.95 0.37 2h5qA1 MET 136 H -0.14 0.11 -0.13 -0.55 8.47 7.76 2h5qA1 MET 136 HA -0.05 0.16 0.46 -0.75 4.52 4.33 2h5qA1 MET 136 HB2 -0.03 0.12 0.01 -0.04 2.15 2.20 2h5qA1 MET 136 HB3 -0.02 0.09 0.10 -0.04 2.03 2.16 2h5qA1 MET 136 HG2 0.01 -0.13 -0.13 -0.04 2.63 2.33 2h5qA1 MET 136 HG3 0.03 0.04 -0.14 -0.04 2.56 2.46 2h5qA1 MET 136 HE3 0.05 0.06 -0.02 -0.04 2.10 2.15 2h5qA1 GLN 137 H -0.12 0.22 -0.48 -0.55 8.47 7.54 2h5qA1 GLN 137 HA -0.07 0.21 0.69 -0.75 4.36 4.44 2h5qA1 GLN 137 HB2 -0.10 0.00 -0.14 -0.04 2.15 1.88 2h5qA1 GLN 137 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.88 2h5qA1 GLN 137 HG2 -0.06 0.02 -0.21 -0.04 2.40 2.12 2h5qA1 GLN 137 HG3 -0.05 0.00 -0.13 -0.04 2.39 2.17 2h5qA1 GLN 137 HE21 -0.02 -0.09 -0.01 -0.04 6.97 6.81 2h5qA1 GLN 137 HE22 -0.03 0.39 0.13 -0.04 7.69 8.15 2h5qA1 LYS 138 H -0.14 0.21 -0.49 -0.55 8.42 7.44 2h5qA1 LYS 138 HA -0.17 -0.14 0.32 -0.75 4.32 3.58 2h5qA1 LYS 138 HB2 -0.11 0.19 -0.21 -0.04 1.87 1.70 2h5qA1 LYS 138 HB3 -0.16 -0.06 0.12 -0.04 1.79 1.64 2h5qA1 LYS 138 HG2 -0.20 -0.16 -0.44 -0.04 1.46 0.61 2h5qA1 LYS 138 HG3 -0.14 0.14 -0.45 -0.04 1.46 0.98 2h5qA1 LYS 138 HD2 -0.11 0.01 -0.15 -0.04 1.69 1.41 2h5qA1 LYS 138 HD3 -0.18 -0.07 -0.11 -0.04 1.68 1.28 2h5qA1 LYS 138 HE2 -0.24 0.12 -0.08 -0.04 2.99 2.76 2h5qA1 LYS 138 HE3 -0.17 -0.04 -0.34 -0.04 2.99 2.40 2h5qA1 LYS 139 H -0.16 0.53 0.03 -0.55 8.42 8.26 2h5qA1 LYS 139 HA -0.10 0.24 0.72 -0.75 4.32 4.43 2h5qA1 LYS 139 HB2 -0.15 -0.11 0.04 -0.04 1.87 1.61 2h5qA1 LYS 139 HB3 -0.10 -0.12 0.14 -0.04 1.79 1.67 2h5qA1 LYS 139 HG2 -0.08 0.17 -0.23 -0.04 1.46 1.27 2h5qA1 LYS 139 HG3 -0.10 -0.02 -0.32 -0.04 1.46 0.98 2h5qA1 LYS 139 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.50 2h5qA1 LYS 139 HD3 -0.06 0.07 -0.08 -0.04 1.68 1.56 2h5qA1 LYS 139 HE2 -0.10 0.01 -0.22 -0.04 2.99 2.64 2h5qA1 LYS 139 HE3 -0.09 -0.10 -0.06 -0.04 2.99 2.70 2h5qA1 THR 140 H -0.16 0.06 -0.17 -0.55 8.28 7.47 2h5qA1 THR 140 HA -0.13 0.30 0.86 -0.75 4.39 4.66 2h5qA1 THR 140 HB -0.22 0.02 0.03 -0.04 4.32 4.10 2h5qA1 THR 140 HG23 -0.20 0.02 -0.18 -0.04 1.22 0.81 2h5qA1 MET 141 H -0.12 0.61 0.12 -0.55 8.47 8.53 2h5qA1 MET 141 HA -0.04 0.18 0.83 -0.75 4.52 4.73 2h5qA1 MET 141 HB2 -0.04 -0.01 -0.09 -0.04 2.15 1.97 2h5qA1 MET 141 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 2h5qA1 MET 141 HG2 -0.07 -0.14 -0.84 -0.04 2.63 1.55 2h5qA1 MET 141 HG3 -0.05 0.03 -0.46 -0.04 2.56 2.04 2h5qA1 MET 141 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 2h5qA1 GLY 142 H -0.15 -0.02 -0.06 -0.55 8.43 7.66 2h5qA1 GLY 142 HA2 -0.03 -0.06 0.37 -0.51 4.01 3.79 2h5qA1 GLY 142 HA3 0.05 0.25 0.58 -0.51 4.01 4.38 2h5qA1 TRP 143 H 0.29 0.13 0.18 -0.55 7.97 8.02 2h5qA1 TRP 143 HA 0.12 0.10 0.78 -0.75 4.62 4.87 2h5qA1 TRP 143 HB2 0.09 -0.01 0.13 -0.04 3.23 3.40 2h5qA1 TRP 143 HB3 0.07 0.21 0.04 -0.04 3.23 3.51 2h5qA1 TRP 143 HD1 0.13 -0.03 -0.02 -0.04 7.22 7.26 2h5qA1 TRP 143 HE1 0.10 0.29 0.03 -0.04 10.20 10.57 2h5qA1 TRP 143 HE3 0.07 0.11 -0.32 -0.04 7.59 7.41 2h5qA1 TRP 143 HZ2 0.18 0.10 -0.16 -0.04 7.44 7.52 2h5qA1 TRP 143 HZ3 0.05 -0.01 -0.42 -0.04 7.13 6.71 2h5qA1 TRP 143 HH2 0.25 -0.02 -0.21 -0.04 7.19 7.17 2h5qA1 GLU 144 H 0.32 0.54 0.36 -0.55 8.60 9.27 2h5qA1 GLU 144 HA 0.18 0.05 0.77 -0.75 4.29 4.54 2h5qA1 GLU 144 HB2 0.15 -0.02 0.13 -0.04 2.09 2.30 2h5qA1 GLU 144 HB3 0.10 0.03 0.14 -0.04 1.99 2.22 2h5qA1 GLU 144 HG2 0.29 -0.01 0.02 -0.04 2.34 2.60 2h5qA1 GLU 144 HG3 0.06 -0.04 -0.01 -0.04 2.34 2.31 2h5qA1 ALA 145 H 0.11 0.05 0.17 -0.55 8.40 8.17 2h5qA1 ALA 145 HA 0.07 0.10 0.71 -0.75 4.34 4.46 2h5qA1 ALA 145 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 2h5qA1 SER 146 H -0.00 0.70 0.45 -0.55 8.46 9.06 2h5qA1 SER 146 HA -0.02 0.15 0.87 -0.75 4.49 4.73 2h5qA1 SER 146 HB2 -0.10 0.00 0.05 -0.04 3.95 3.86 2h5qA1 SER 146 HB3 -0.11 -0.02 -0.10 -0.04 3.93 3.66 2h5qA1 SER 147 H -0.05 0.21 0.18 -0.55 8.46 8.26 2h5qA1 SER 147 HA -0.07 0.31 0.90 -0.75 4.49 4.88 2h5qA1 SER 147 HB2 -0.03 0.01 0.00 -0.04 3.95 3.89 2h5qA1 SER 147 HB3 -0.04 -0.04 0.18 -0.04 3.93 3.99 2h5qA1 GLU 148 H -0.12 0.73 0.26 -0.55 8.60 8.93 2h5qA1 GLU 148 HA -0.11 0.24 0.87 -0.75 4.29 4.54 2h5qA1 GLU 148 HB2 -0.15 -0.02 -0.07 -0.04 2.09 1.81 2h5qA1 GLU 148 HB3 -0.18 -0.03 0.10 -0.04 1.99 1.84 2h5qA1 GLU 148 HG2 -0.15 0.02 -0.30 -0.04 2.34 1.86 2h5qA1 GLU 148 HG3 -0.11 0.01 -0.27 -0.04 2.34 1.93 2h5qA1 ARG 149 H -0.07 0.67 0.39 -0.55 8.46 8.90 2h5qA1 ARG 149 HA -0.10 0.12 0.88 -0.75 4.34 4.48 2h5qA1 ARG 149 HB2 -0.00 -0.03 0.26 -0.04 1.90 2.10 2h5qA1 ARG 149 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 2h5qA1 ARG 149 HG2 -0.05 -0.04 -0.12 -0.04 1.67 1.41 2h5qA1 ARG 149 HG3 -0.04 0.01 0.07 -0.04 1.67 1.67 2h5qA1 ARG 149 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 2h5qA1 ARG 149 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2h5qA1 MET 150 H -0.23 0.75 0.54 -0.55 8.47 8.99 2h5qA1 MET 150 HA -0.17 0.33 1.07 -0.75 4.52 5.00 2h5qA1 MET 150 HB2 -0.76 -0.07 0.07 -0.04 2.15 1.35 2h5qA1 MET 150 HB3 -0.34 0.02 0.03 -0.04 2.03 1.70 2h5qA1 MET 150 HG2 -0.64 0.06 -0.07 -0.04 2.63 1.94 2h5qA1 MET 150 HG3 -1.00 -0.03 -0.15 -0.04 2.56 1.33 2h5qA1 MET 150 HE3 -0.31 0.04 -0.27 -0.04 2.10 1.52 2h5qA1 TYR 151 H -0.35 0.62 0.41 -0.55 8.29 8.42 2h5qA1 TYR 151 HA -0.01 0.13 0.40 -0.75 4.56 4.33 2h5qA1 TYR 151 HB2 -0.02 0.05 0.08 -0.04 3.06 3.12 2h5qA1 TYR 151 HB3 -0.03 0.04 -0.04 -0.04 2.98 2.90 2h5qA1 TYR 151 HD2 -0.04 0.13 -0.36 -0.04 7.15 6.83 2h5qA1 TYR 151 HE2 -0.04 -0.02 -0.13 -0.04 6.85 6.62 2h5qA1 PRO 152 HA -0.13 0.25 0.90 -0.51 4.44 4.96 2h5qA1 PRO 152 HB2 -0.04 -0.09 0.04 -0.04 2.28 2.14 2h5qA1 PRO 152 HB3 -0.08 0.15 0.12 -0.04 2.02 2.17 2h5qA1 PRO 152 HG2 0.05 -0.07 0.14 -0.04 2.03 2.11 2h5qA1 PRO 152 HG3 0.02 0.10 0.14 -0.04 2.03 2.24 2h5qA1 PRO 152 HD2 0.14 -0.02 0.14 -0.04 3.68 3.90 2h5qA1 PRO 152 HD3 0.06 0.34 -0.12 -0.04 3.65 3.90 2h5qA1 GLU 153 H -0.08 0.73 0.32 -0.55 8.60 9.03 2h5qA1 GLU 153 HA 0.04 0.01 0.47 -0.75 4.29 4.06 2h5qA1 GLU 153 HB2 0.22 0.15 -0.13 -0.04 2.09 2.28 2h5qA1 GLU 153 HB3 0.01 0.00 -0.06 -0.04 1.99 1.89 2h5qA1 GLU 153 HG2 0.04 0.00 -0.21 -0.04 2.34 2.13 2h5qA1 GLU 153 HG3 0.07 -0.04 0.07 -0.04 2.34 2.40 2h5qA1 ASP 154 H 0.01 0.16 0.12 -0.55 8.40 8.14 2h5qA1 ASP 154 HA 0.00 0.03 0.34 -0.75 4.63 4.24 2h5qA1 GLY 155 H -0.02 0.03 -0.25 -0.55 8.43 7.65 2h5qA1 GLY 155 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 2h5qA1 GLY 155 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 2h5qA1 ALA 156 H -0.05 0.36 -0.21 -0.55 8.40 7.96 2h5qA1 ALA 156 HA -0.01 0.13 0.77 -0.75 4.34 4.48 2h5qA1 ALA 156 HB3 0.02 0.04 -0.05 -0.04 1.41 1.38 2h5qA1 LEU 157 H -0.00 0.68 0.38 -0.55 8.37 8.87 2h5qA1 LEU 157 HA -0.21 0.17 0.99 -0.75 4.35 4.54 2h5qA1 LEU 157 HB2 -0.44 -0.02 0.04 -0.04 1.64 1.18 2h5qA1 LEU 157 HB3 0.03 0.02 0.20 -0.04 1.64 1.85 2h5qA1 LEU 157 HG -0.09 0.02 -0.26 -0.04 1.64 1.27 2h5qA1 LEU 157 HD13 -0.11 0.02 -0.09 -0.04 0.93 0.71 2h5qA1 LEU 157 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 2h5qA1 LYS 158 H -0.37 0.72 0.40 -0.55 8.42 8.62 2h5qA1 LYS 158 HA -0.15 0.30 1.16 -0.75 4.32 4.88 2h5qA1 LYS 158 HB2 -1.47 0.01 0.07 -0.04 1.87 0.44 2h5qA1 LYS 158 HB3 -0.41 -0.01 0.05 -0.04 1.79 1.38 2h5qA1 LYS 158 HG2 -0.21 -0.08 -0.35 -0.04 1.46 0.77 2h5qA1 LYS 158 HG3 -0.31 -0.01 -0.11 -0.04 1.46 0.99 2h5qA1 LYS 158 HD2 -0.06 -0.04 -0.08 -0.04 1.69 1.47 2h5qA1 LYS 158 HD3 -0.11 0.03 -0.08 -0.04 1.68 1.48 2h5qA1 LYS 158 HE2 -0.05 -0.00 -0.11 -0.04 2.99 2.79 2h5qA1 LYS 158 HE3 -0.05 0.06 -0.14 -0.04 2.99 2.82 2h5qA1 GLY 159 H -0.09 0.60 0.41 -0.55 8.43 8.80 2h5qA1 GLY 159 HA2 -0.10 0.37 0.89 -0.51 4.01 4.65 2h5qA1 GLY 159 HA3 0.00 -0.05 0.24 -0.51 4.01 3.69 2h5qA1 GLU 160 H -0.02 0.54 0.34 -0.55 8.60 8.92 2h5qA1 GLU 160 HA -0.04 0.37 1.19 -0.75 4.29 5.05 2h5qA1 GLU 160 HB2 0.05 -0.03 0.17 -0.04 2.09 2.24 2h5qA1 GLU 160 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 2h5qA1 GLU 160 HG2 0.03 0.11 -0.02 -0.04 2.34 2.42 2h5qA1 GLU 160 HG3 0.22 0.00 -0.20 -0.04 2.34 2.32 2h5qA1 ILE 161 H -0.08 0.62 0.41 -0.55 8.25 8.64 2h5qA1 ILE 161 HA -0.08 0.26 1.03 -0.75 4.18 4.64 2h5qA1 ILE 161 HB -0.15 -0.07 -0.05 -0.04 1.89 1.58 2h5qA1 ILE 161 HG12 -0.12 0.04 -0.33 -0.04 1.49 1.03 2h5qA1 ILE 161 HG13 -0.13 -0.02 -0.36 -0.04 1.21 0.66 2h5qA1 ILE 161 HG23 -0.12 0.04 -0.24 -0.04 0.93 0.57 2h5qA1 ILE 161 HD13 -0.21 0.00 -0.20 -0.04 0.88 0.44 2h5qA1 LYS 162 H -0.06 0.25 0.16 -0.55 8.42 8.22 2h5qA1 LYS 162 HA -0.06 0.20 0.98 -0.75 4.32 4.69 2h5qA1 LYS 162 HB2 -0.03 -0.01 0.26 -0.04 1.87 2.05 2h5qA1 LYS 162 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 2h5qA1 LYS 162 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2h5qA1 LYS 162 HG3 -0.03 0.00 0.05 -0.04 1.46 1.44 2h5qA1 LYS 162 HD2 -0.05 0.07 0.21 -0.04 1.69 1.88 2h5qA1 LYS 162 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 2h5qA1 LYS 162 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 2h5qA1 LYS 162 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2h5qA1 GLN 163 H -0.05 0.60 0.15 -0.55 8.47 8.63 2h5qA1 GLN 163 HA 0.04 0.13 0.67 -0.75 4.36 4.45 2h5qA1 GLN 163 HB2 -0.17 -0.00 -0.07 -0.04 2.15 1.87 2h5qA1 GLN 163 HB3 0.02 -0.05 -0.05 -0.04 2.02 1.90 2h5qA1 GLN 163 HG2 -0.28 -0.00 -0.08 -0.04 2.40 2.00 2h5qA1 GLN 163 HG3 -0.23 0.02 -0.06 -0.04 2.39 2.08 2h5qA1 GLN 163 HE21 -1.27 0.02 -0.14 -0.04 6.97 5.55 2h5qA1 GLN 163 HE22 -2.43 -0.01 -0.12 -0.04 7.69 5.10 2h5qA1 ARG 164 H 0.34 0.29 0.16 -0.55 8.46 8.70 2h5qA1 ARG 164 HA 0.21 0.16 0.95 -0.75 4.34 4.90 2h5qA1 ARG 164 HB2 0.08 -0.02 0.06 -0.04 1.90 1.99 2h5qA1 ARG 164 HB3 0.03 -0.01 -0.13 -0.04 1.80 1.66 2h5qA1 ARG 164 HG2 0.02 0.04 -0.42 -0.04 1.67 1.26 2h5qA1 ARG 164 HG3 0.01 0.11 -0.19 -0.04 1.67 1.56 2h5qA1 ARG 164 HD2 -0.11 0.03 -0.08 -0.04 3.22 3.03 2h5qA1 ARG 164 HD3 -0.33 -0.01 -0.07 -0.04 3.22 2.77 2h5qA1 LEU 165 H 0.14 0.72 0.25 -0.55 8.37 8.93 2h5qA1 LEU 165 HA -0.27 0.15 0.76 -0.75 4.35 4.24 2h5qA1 LEU 165 HB2 -0.45 0.04 0.04 -0.04 1.64 1.22 2h5qA1 LEU 165 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 2h5qA1 LEU 165 HG -0.35 -0.02 -0.10 -0.04 1.64 1.13 2h5qA1 LEU 165 HD13 -1.59 0.03 -0.25 -0.04 0.93 -0.92 2h5qA1 LEU 165 HD23 -0.40 -0.02 -0.20 -0.04 0.89 0.23 2h5qA1 LYS 166 H -0.03 0.70 0.21 -0.55 8.42 8.74 2h5qA1 LYS 166 HA -0.24 0.14 0.62 -0.75 4.32 4.10 2h5qA1 LYS 166 HB2 -0.05 0.04 -0.08 -0.04 1.87 1.75 2h5qA1 LYS 166 HB3 -0.10 0.05 -0.04 -0.04 1.79 1.66 2h5qA1 LYS 166 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 2h5qA1 LYS 166 HG3 0.11 -0.03 -0.03 -0.04 1.46 1.47 2h5qA1 LYS 166 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2h5qA1 LYS 166 HD3 0.08 -0.07 -0.04 -0.04 1.68 1.61 2h5qA1 LYS 166 HE2 0.12 -0.04 -0.34 -0.04 2.99 2.69 2h5qA1 LYS 166 HE3 0.06 0.19 -0.18 -0.04 2.99 3.02 2h5qA1 LEU 167 H -0.19 0.59 0.16 -0.55 8.37 8.38 2h5qA1 LEU 167 HA -0.09 0.19 0.90 -0.75 4.35 4.59 2h5qA1 LEU 167 HB2 -0.08 0.23 -0.28 -0.04 1.64 1.47 2h5qA1 LEU 167 HB3 -0.07 -0.11 -0.10 -0.04 1.64 1.33 2h5qA1 LEU 167 HG 0.00 -0.03 -0.35 -0.04 1.64 1.22 2h5qA1 LEU 167 HD13 0.02 -0.00 -0.26 -0.04 0.93 0.65 2h5qA1 LEU 167 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 2h5qA1 LYS 168 H -0.08 0.76 0.23 -0.55 8.42 8.77 2h5qA1 LYS 168 HA -0.05 0.05 0.29 -0.75 4.32 3.86 2h5qA1 ASP 169 H -0.05 0.08 -0.20 -0.55 8.40 7.68 2h5qA1 ASP 169 HA -0.03 0.17 0.67 -0.75 4.63 4.69 2h5qA1 ASP 169 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 2h5qA1 ASP 169 HB3 -0.02 -0.00 0.15 -0.04 2.70 2.78 2h5qA1 GLY 170 H -0.06 0.34 -0.53 -0.55 8.43 7.64 2h5qA1 GLY 170 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 2h5qA1 GLY 170 HA3 -0.03 0.15 0.73 -0.51 4.01 4.34 2h5qA1 GLY 171 H -0.09 0.09 0.15 -0.55 8.43 8.04 2h5qA1 GLY 171 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2h5qA1 GLY 171 HA3 0.00 0.11 0.51 -0.51 4.01 4.12 2h5qA1 HIS 172 H 0.13 0.22 0.23 -0.55 8.41 8.45 2h5qA1 HIS 172 HA 0.06 0.32 1.02 -0.75 4.63 5.27 2h5qA1 HIS 172 HB2 0.06 -0.04 -0.07 -0.04 3.26 3.17 2h5qA1 HIS 172 HB3 0.07 -0.03 -0.17 -0.04 3.20 3.04 2h5qA1 HIS 172 HD2 0.06 -0.03 -0.48 -0.04 6.97 6.48 2h5qA1 HIS 172 HE1 0.03 0.00 -0.07 -0.04 7.75 7.67 2h5qA1 TYR 173 H 0.23 0.79 0.26 -0.55 8.29 9.02 2h5qA1 TYR 173 HA 0.10 0.09 0.83 -0.75 4.56 4.82 2h5qA1 TYR 173 HB2 0.01 0.04 -0.04 -0.04 3.06 3.03 2h5qA1 TYR 173 HB3 -0.00 0.00 0.14 -0.04 2.98 3.08 2h5qA1 TYR 173 HD2 0.03 0.04 -0.01 -0.04 7.15 7.17 2h5qA1 TYR 173 HE2 -0.15 -0.02 -0.04 -0.04 6.85 6.60 2h5qA1 ASP 174 H -0.01 0.13 0.18 -0.55 8.40 8.16 2h5qA1 ASP 174 HA 0.07 0.25 0.80 -0.75 4.63 4.99 2h5qA1 ASP 174 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 2h5qA1 ASP 174 HB3 -0.01 0.10 -0.03 -0.04 2.70 2.72 2h5qA1 ALA 175 H 0.01 0.79 0.37 -0.55 8.40 9.02 2h5qA1 ALA 175 HA -0.31 0.25 0.97 -0.75 4.34 4.49 2h5qA1 ALA 175 HB3 -0.54 -0.02 -0.16 -0.04 1.41 0.64 2h5qA1 GLU 176 H -0.18 0.67 0.34 -0.55 8.60 8.88 2h5qA1 GLU 176 HA -0.10 0.21 1.11 -0.75 4.29 4.76 2h5qA1 GLU 176 HB2 -0.09 -0.04 0.23 -0.04 2.09 2.14 2h5qA1 GLU 176 HB3 -0.07 0.04 0.09 -0.04 1.99 2.01 2h5qA1 GLU 176 HG2 -0.06 0.01 0.07 -0.04 2.34 2.32 2h5qA1 GLU 176 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 2h5qA1 VAL 177 H -0.11 0.67 0.42 -0.55 8.24 8.67 2h5qA1 VAL 177 HA -0.13 0.38 1.21 -0.75 4.13 4.83 2h5qA1 VAL 177 HB -0.16 -0.09 0.06 -0.04 2.12 1.89 2h5qA1 VAL 177 HG13 -0.16 0.02 -0.20 -0.04 0.97 0.58 2h5qA1 VAL 177 HG23 -0.23 -0.01 -0.29 -0.04 0.95 0.37 2h5qA1 LYS 178 H -0.09 0.64 0.43 -0.55 8.42 8.85 2h5qA1 LYS 178 HA -0.07 0.34 1.14 -0.75 4.32 4.97 2h5qA1 LYS 178 HB2 -0.04 -0.04 -0.02 -0.04 1.87 1.74 2h5qA1 LYS 178 HB3 -0.05 -0.06 0.13 -0.04 1.79 1.78 2h5qA1 LYS 178 HG2 -0.05 -0.00 -0.14 -0.04 1.46 1.23 2h5qA1 LYS 178 HG3 -0.02 0.09 0.09 -0.04 1.46 1.58 2h5qA1 LYS 178 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2h5qA1 LYS 178 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2h5qA1 LYS 178 HE2 0.00 0.02 -0.08 -0.04 2.99 2.88 2h5qA1 LYS 178 HE3 0.12 0.01 -0.06 -0.04 2.99 3.02 2h5qA1 THR 179 H -0.12 0.62 0.42 -0.55 8.28 8.64 2h5qA1 THR 179 HA -0.16 0.32 1.22 -0.75 4.39 5.01 2h5qA1 THR 179 HB -0.44 -0.06 -0.01 -0.04 4.32 3.77 2h5qA1 THR 179 HG23 -0.75 0.01 -0.23 -0.04 1.22 0.21 2h5qA1 THR 180 H -0.17 0.60 0.42 -0.55 8.28 8.58 2h5qA1 THR 180 HA -0.13 0.26 1.05 -0.75 4.39 4.81 2h5qA1 THR 180 HB -0.05 -0.05 0.19 -0.04 4.32 4.36 2h5qA1 THR 180 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 2h5qA1 TYR 181 H 0.12 0.91 0.36 -0.55 8.29 9.13 2h5qA1 TYR 181 HA 0.25 0.25 0.98 -0.75 4.56 5.28 2h5qA1 TYR 181 HB2 0.01 -0.05 0.13 -0.04 3.06 3.11 2h5qA1 TYR 181 HB3 -0.01 -0.01 -0.03 -0.04 2.98 2.88 2h5qA1 TYR 181 HD2 -0.05 0.10 -0.20 -0.04 7.15 6.96 2h5qA1 TYR 181 HE2 -0.48 -0.00 -0.20 -0.04 6.85 6.13 2h5qA1 LYS 182 H 0.29 0.75 0.31 -0.55 8.42 9.22 2h5qA1 LYS 182 HA 0.27 0.10 1.09 -0.75 4.32 5.02 2h5qA1 LYS 182 HB2 0.10 -0.04 -0.14 -0.04 1.87 1.75 2h5qA1 LYS 182 HB3 0.10 -0.05 0.10 -0.04 1.79 1.91 2h5qA1 LYS 182 HG2 0.06 -0.08 -0.05 -0.04 1.46 1.35 2h5qA1 LYS 182 HG3 0.08 0.26 -0.21 -0.04 1.46 1.55 2h5qA1 LYS 182 HD2 0.17 -0.05 0.23 -0.04 1.69 2.00 2h5qA1 LYS 182 HD3 0.07 -0.09 -0.03 -0.04 1.68 1.59 2h5qA1 LYS 182 HE2 0.08 0.05 0.01 -0.04 2.99 3.08 2h5qA1 LYS 182 HE3 0.06 0.17 0.07 -0.04 2.99 3.25 2h5qA1 ALA 183 H 0.15 0.13 0.15 -0.55 8.40 8.28 2h5qA1 ALA 183 HA -0.05 0.09 0.71 -0.75 4.34 4.33 2h5qA1 ALA 183 HB3 -0.39 0.01 0.11 -0.04 1.41 1.10 2h5qA1 LYS 184 H -0.06 0.65 0.36 -0.55 8.42 8.82 2h5qA1 LYS 184 HA -0.00 0.04 0.46 -0.75 4.32 4.07 2h5qA1 LYS 184 HB2 -0.05 0.07 -0.02 -0.04 1.87 1.83 2h5qA1 LYS 184 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.69 2h5qA1 LYS 184 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.28 2h5qA1 LYS 184 HG3 -0.02 -0.02 -0.17 -0.04 1.46 1.20 2h5qA1 LYS 184 HD2 -0.05 0.24 -0.33 -0.04 1.69 1.52 2h5qA1 LYS 184 HD3 -0.02 -0.09 -0.06 -0.04 1.68 1.47 2h5qA1 LYS 184 HE2 -0.04 -0.09 -0.08 -0.04 2.99 2.74 2h5qA1 LYS 184 HE3 -0.06 -0.04 -0.23 -0.04 2.99 2.62 2h5qA1 LYS 185 H -0.06 0.16 -0.10 -0.55 8.42 7.87 2h5qA1 LYS 185 HA -0.00 0.18 0.76 -0.75 4.32 4.50 2h5qA1 LYS 185 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.85 2h5qA1 LYS 185 HB3 -0.03 -0.05 -0.03 -0.04 1.79 1.64 2h5qA1 LYS 185 HG2 -0.02 0.05 -0.42 -0.04 1.46 1.03 2h5qA1 LYS 185 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 2h5qA1 LYS 185 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 2h5qA1 LYS 185 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 2h5qA1 LYS 185 HE2 -0.00 -0.07 -0.03 -0.04 2.99 2.85 2h5qA1 LYS 185 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 2h5qA1 PRO 186 HA 0.07 0.06 0.52 -0.51 4.44 4.57 2h5qA1 PRO 186 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 2h5qA1 PRO 186 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 2h5qA1 PRO 186 HG2 0.01 -0.00 0.11 -0.04 2.03 2.11 2h5qA1 PRO 186 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2h5qA1 PRO 186 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 2h5qA1 PRO 186 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 2h5qA1 VAL 187 H 0.12 0.24 0.25 -0.55 8.24 8.29 2h5qA1 VAL 187 HA 0.03 0.12 0.48 -0.75 4.13 4.01 2h5qA1 VAL 187 HB -0.01 -0.13 0.06 -0.04 2.12 2.00 2h5qA1 VAL 187 HG13 -0.04 0.07 -0.26 -0.04 0.97 0.71 2h5qA1 VAL 187 HG23 -0.21 0.03 -0.19 -0.04 0.95 0.54 2h5qA1 GLN 188 H 0.06 0.12 0.06 -0.55 8.47 8.16 2h5qA1 GLN 188 HA 0.05 0.01 0.24 -0.75 4.36 3.91 2h5qA1 GLN 188 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 2h5qA1 GLN 188 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 2h5qA1 GLN 188 HG2 0.01 0.26 -0.23 -0.04 2.40 2.40 2h5qA1 GLN 188 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 2h5qA1 GLN 188 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2h5qA1 GLN 188 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2h5qA1 LEU 189 H -0.00 0.06 0.20 -0.55 8.37 8.08 2h5qA1 LEU 189 HA -0.24 0.12 0.75 -0.75 4.35 4.23 2h5qA1 LEU 189 HB2 -0.10 -0.09 0.10 -0.04 1.64 1.50 2h5qA1 LEU 189 HB3 -0.19 0.17 0.02 -0.04 1.64 1.60 2h5qA1 LEU 189 HG -0.26 0.07 -0.06 -0.04 1.64 1.35 2h5qA1 LEU 189 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.63 2h5qA1 LEU 189 HD23 -0.90 -0.00 -0.22 -0.04 0.89 -0.27 2h5qA1 PRO 190 HA -0.04 0.06 0.61 -0.51 4.44 4.55 2h5qA1 PRO 190 HB2 -0.05 0.10 0.02 -0.04 2.28 2.31 2h5qA1 PRO 190 HB3 -0.14 0.14 0.08 -0.04 2.02 2.06 2h5qA1 PRO 190 HG2 0.10 0.11 -0.09 -0.04 2.03 2.11 2h5qA1 PRO 190 HG3 0.19 -0.02 0.01 -0.04 2.03 2.18 2h5qA1 PRO 190 HD2 -0.24 0.03 0.17 -0.04 3.68 3.59 2h5qA1 PRO 190 HD3 -0.10 0.09 0.20 -0.04 3.65 3.79 2h5qA1 GLY 191 H 0.00 0.08 0.13 -0.55 8.43 8.10 2h5qA1 GLY 191 HA2 0.04 0.11 0.69 -0.51 4.01 4.34 2h5qA1 GLY 191 HA3 0.05 -0.01 0.42 -0.51 4.01 3.96 2h5qA1 ALA 192 H 0.08 0.04 0.20 -0.55 8.40 8.17 2h5qA1 ALA 192 HA 0.14 0.36 0.80 -0.75 4.34 4.88 2h5qA1 ALA 192 HB3 0.06 -0.02 0.17 -0.04 1.41 1.58 2h5qA1 TYR 193 H 0.02 0.59 0.42 -0.55 8.29 8.77 2h5qA1 TYR 193 HA -0.00 -0.12 0.58 -0.75 4.56 4.27 2h5qA1 TYR 193 HB2 -0.07 0.19 0.25 -0.04 3.06 3.39 2h5qA1 TYR 193 HB3 -0.01 0.04 -0.14 -0.04 2.98 2.83 2h5qA1 TYR 193 HD2 -0.08 0.14 -0.11 -0.04 7.15 7.06 2h5qA1 TYR 193 HE2 -0.15 -0.01 -0.11 -0.04 6.85 6.54 2h5qA1 ASN 194 H 0.05 0.61 0.32 -0.55 8.53 8.97 2h5qA1 ASN 194 HA -0.24 0.29 1.27 -0.75 4.76 5.32 2h5qA1 ASN 194 HB2 -0.04 0.00 -0.04 -0.04 2.88 2.76 2h5qA1 ASN 194 HB3 -0.08 -0.01 -0.05 -0.04 2.79 2.61 2h5qA1 ASN 194 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.91 2h5qA1 ASN 194 HD22 -0.01 0.03 -0.10 -0.04 7.74 7.62 2h5qA1 VAL 195 H -0.19 0.61 0.33 -0.55 8.24 8.44 2h5qA1 VAL 195 HA -0.11 0.30 1.05 -0.75 4.13 4.62 2h5qA1 VAL 195 HB -0.20 -0.06 0.05 -0.04 2.12 1.87 2h5qA1 VAL 195 HG13 -0.13 -0.00 -0.39 -0.04 0.97 0.41 2h5qA1 VAL 195 HG23 -0.26 0.00 -0.24 -0.04 0.95 0.41 2h5qA1 ASN 196 H -0.07 0.65 0.29 -0.55 8.53 8.85 2h5qA1 ASN 196 HA -0.05 0.23 0.96 -0.75 4.76 5.14 2h5qA1 ASN 196 HB2 -0.03 0.02 0.22 -0.04 2.88 3.05 2h5qA1 ASN 196 HB3 -0.01 -0.00 0.01 -0.04 2.79 2.75 2h5qA1 ASN 196 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.92 2h5qA1 ASN 196 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.70 2h5qA1 ILE 197 H -0.05 0.72 0.40 -0.55 8.25 8.77 2h5qA1 ILE 197 HA -0.05 0.42 1.07 -0.75 4.18 4.87 2h5qA1 ILE 197 HB -0.10 -0.09 0.05 -0.04 1.89 1.72 2h5qA1 ILE 197 HG12 -0.11 0.06 -0.21 -0.04 1.49 1.19 2h5qA1 ILE 197 HG13 -0.11 -0.05 -0.62 -0.04 1.21 0.38 2h5qA1 ILE 197 HG23 -0.10 -0.01 -0.23 -0.04 0.93 0.55 2h5qA1 ILE 197 HD13 -0.16 -0.01 -0.19 -0.04 0.88 0.47 2h5qA1 LYS 198 H -0.01 0.66 0.31 -0.55 8.42 8.83 2h5qA1 LYS 198 HA 0.06 0.11 0.77 -0.75 4.32 4.51 2h5qA1 LYS 198 HB2 0.06 0.02 -0.02 -0.04 1.87 1.89 2h5qA1 LYS 198 HB3 0.09 -0.01 0.14 -0.04 1.79 1.97 2h5qA1 LYS 198 HG2 0.14 -0.02 -0.27 -0.04 1.46 1.27 2h5qA1 LYS 198 HG3 0.12 0.04 0.00 -0.04 1.46 1.57 2h5qA1 LYS 198 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 2h5qA1 LYS 198 HD3 0.11 -0.01 -0.04 -0.04 1.68 1.70 2h5qA1 LYS 198 HE2 0.09 -0.05 0.02 -0.04 2.99 3.01 2h5qA1 LYS 198 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 2h5qA1 LEU 199 H 0.12 0.23 0.05 -0.55 8.37 8.23 2h5qA1 LEU 199 HA 0.10 0.00 0.97 -0.75 4.35 4.66 2h5qA1 LEU 199 HB2 0.02 0.00 -0.10 -0.04 1.64 1.52 2h5qA1 LEU 199 HB3 0.18 0.00 0.02 -0.04 1.64 1.81 2h5qA1 LEU 199 HG 0.15 0.00 -0.13 -0.04 1.64 1.62 2h5qA1 LEU 199 HD13 0.08 0.06 -0.33 -0.04 0.93 0.70 2h5qA1 LEU 199 HD23 0.34 -0.02 -0.37 -0.04 0.89 0.80 2h5qA1 ASP 200 H 0.22 0.79 0.39 -0.55 8.40 9.25 2h5qA1 ASP 200 HA 0.21 0.18 1.00 -0.75 4.63 5.26 2h5qA1 ASP 200 HB2 0.24 -0.04 0.03 -0.04 2.71 2.90 2h5qA1 ASP 200 HB3 0.15 0.10 -0.12 -0.04 2.70 2.79 2h5qA1 ILE 201 H 0.20 0.17 0.13 -0.55 8.25 8.20 2h5qA1 ILE 201 HA 0.18 0.20 0.97 -0.75 4.18 4.77 2h5qA1 ILE 201 HB 0.17 0.01 0.14 -0.04 1.89 2.17 2h5qA1 ILE 201 HG12 0.28 -0.06 -0.02 -0.04 1.49 1.66 2h5qA1 ILE 201 HG13 0.30 -0.03 -0.04 -0.04 1.21 1.39 2h5qA1 ILE 201 HG23 0.10 0.01 -0.08 -0.04 0.93 0.91 2h5qA1 ILE 201 HD13 0.42 0.01 -0.15 -0.04 0.88 1.12 2h5qA1 THR 202 H 0.10 0.49 0.23 -0.55 8.28 8.55 2h5qA1 THR 202 HA 0.05 0.18 0.70 -0.75 4.39 4.56 2h5qA1 THR 202 HB 0.01 -0.01 0.01 -0.04 4.32 4.30 2h5qA1 THR 202 HG23 0.09 0.01 -0.15 -0.04 1.22 1.14 2h5qA1 SER 203 H 0.01 0.36 0.25 -0.55 8.46 8.53 2h5qA1 SER 203 HA -0.12 0.15 0.36 -0.75 4.49 4.13 2h5qA1 SER 203 HB2 -0.14 -0.01 0.10 -0.04 3.95 3.86 2h5qA1 SER 203 HB3 -0.07 0.18 0.03 -0.04 3.93 4.02 2h5qA1 HIS 204 H -0.45 0.37 0.21 -0.55 8.41 7.99 2h5qA1 HIS 204 HA -0.32 0.22 0.69 -0.75 4.63 4.46 2h5qA1 HIS 204 HB2 -0.85 -0.01 0.21 -0.04 3.26 2.57 2h5qA1 HIS 204 HB3 -0.44 0.05 0.00 -0.04 3.20 2.77 2h5qA1 HIS 204 HD2 -0.14 -0.02 -0.23 -0.04 6.97 6.53 2h5qA1 HIS 204 HE1 -0.19 0.01 -0.08 -0.04 7.75 7.45 2h5qA1 ASN 205 H -0.22 0.38 0.32 -0.55 8.53 8.46 2h5qA1 ASN 205 HA -0.21 0.23 0.83 -0.75 4.76 4.86 2h5qA1 ASN 205 HB2 -0.10 -0.03 0.23 -0.04 2.88 2.94 2h5qA1 ASN 205 HB3 -0.13 0.10 0.14 -0.04 2.79 2.86 2h5qA1 ASN 205 HD21 -0.06 -0.00 -0.01 -0.04 7.03 6.92 2h5qA1 ASN 205 HD22 -0.07 0.12 0.04 -0.04 7.74 7.79 2h5qA1 GLU 206 H -0.08 0.15 0.19 -0.55 8.60 8.31 2h5qA1 GLU 206 HA -0.02 0.15 0.21 -0.75 4.29 3.87 2h5qA1 GLU 206 HB2 -0.04 0.03 0.15 -0.04 2.09 2.18 2h5qA1 GLU 206 HB3 -0.03 -0.05 0.16 -0.04 1.99 2.02 2h5qA1 GLU 206 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 2h5qA1 GLU 206 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2h5qA1 ASP 207 H -0.03 -0.04 -0.16 -0.55 8.40 7.62 2h5qA1 ASP 207 HA 0.08 0.33 0.79 -0.75 4.63 5.07 2h5qA1 ASP 207 HB2 0.01 0.09 0.15 -0.04 2.71 2.92 2h5qA1 ASP 207 HB3 0.00 0.02 0.01 -0.04 2.70 2.70 2h5qA1 TYR 208 H -0.14 0.39 -0.36 -0.55 8.29 7.63 2h5qA1 TYR 208 HA -0.22 0.05 0.27 -0.75 4.56 3.91 2h5qA1 TYR 208 HB2 -0.09 0.21 -0.14 -0.04 3.06 3.00 2h5qA1 TYR 208 HB3 -0.18 -0.07 0.20 -0.04 2.98 2.89 2h5qA1 TYR 208 HD2 -0.35 0.01 -0.11 -0.04 7.15 6.65 2h5qA1 TYR 208 HE2 -0.33 0.02 -0.03 -0.04 6.85 6.47 2h5qA1 THR 209 H -0.05 -0.05 -0.32 -0.55 8.28 7.31 2h5qA1 THR 209 HA 0.03 0.22 0.92 -0.75 4.39 4.80 2h5qA1 THR 209 HB 0.02 0.08 0.15 -0.04 4.32 4.53 2h5qA1 THR 209 HG23 0.02 0.03 -0.03 -0.04 1.22 1.21 2h5qA1 ILE 210 H -0.16 0.01 -0.04 -0.55 8.25 7.50 2h5qA1 ILE 210 HA -0.12 0.39 0.91 -0.75 4.18 4.60 2h5qA1 ILE 210 HB -0.12 -0.18 0.14 -0.04 1.89 1.70 2h5qA1 ILE 210 HG12 -0.06 -0.16 -0.37 -0.04 1.49 0.85 2h5qA1 ILE 210 HG13 -0.06 -0.00 -0.03 -0.04 1.21 1.08 2h5qA1 ILE 210 HG23 -0.09 0.03 -0.09 -0.04 0.93 0.73 2h5qA1 ILE 210 HD13 -0.03 0.07 0.07 -0.04 0.88 0.95 2h5qA1 VAL 211 H -0.22 0.70 0.29 -0.55 8.24 8.46 2h5qA1 VAL 211 HA -0.29 0.20 1.08 -0.75 4.13 4.37 2h5qA1 VAL 211 HB -0.82 -0.03 -0.03 -0.04 2.12 1.19 2h5qA1 VAL 211 HG13 -0.58 0.01 -0.07 -0.04 0.97 0.29 2h5qA1 VAL 211 HG23 -1.30 -0.02 -0.30 -0.04 0.95 -0.72 2h5qA1 GLU 212 H -0.10 0.67 0.39 -0.55 8.60 9.02 2h5qA1 GLU 212 HA -0.01 0.35 1.23 -0.75 4.29 5.11 2h5qA1 GLU 212 HB2 -0.01 -0.12 0.12 -0.04 2.09 2.03 2h5qA1 GLU 212 HB3 0.02 0.08 0.11 -0.04 1.99 2.16 2h5qA1 GLU 212 HG2 -0.04 0.07 0.08 -0.04 2.34 2.41 2h5qA1 GLU 212 HG3 -0.06 -0.09 -0.21 -0.04 2.34 1.94 2h5qA1 GLN 213 H 0.10 0.71 0.46 -0.55 8.47 9.20 2h5qA1 GLN 213 HA 0.18 0.20 1.24 -0.75 4.36 5.23 2h5qA1 GLN 213 HB2 0.22 -0.03 -0.01 -0.04 2.15 2.29 2h5qA1 GLN 213 HB3 0.24 0.05 -0.05 -0.04 2.02 2.23 2h5qA1 GLN 213 HG2 0.34 0.00 -0.20 -0.04 2.40 2.50 2h5qA1 GLN 213 HG3 0.26 -0.03 -0.29 -0.04 2.39 2.29 2h5qA1 GLN 213 HE21 0.51 0.33 -0.02 -0.04 6.97 7.75 2h5qA1 GLN 213 HE22 0.33 -0.00 -0.17 -0.04 7.69 7.81 2h5qA1 TYR 214 H 0.25 0.63 0.42 -0.55 8.29 9.04 2h5qA1 TYR 214 HA 0.08 0.30 1.06 -0.75 4.56 5.25 2h5qA1 TYR 214 HB2 0.06 -0.02 0.01 -0.04 3.06 3.07 2h5qA1 TYR 214 HB3 0.08 -0.07 0.12 -0.04 2.98 3.06 2h5qA1 TYR 214 HD2 0.06 -0.05 -0.10 -0.04 7.15 7.02 2h5qA1 TYR 214 HE2 0.06 -0.03 -0.08 -0.04 6.85 6.76 2h5qA1 GLU 215 H -0.51 0.72 0.38 -0.55 8.60 8.65 2h5qA1 GLU 215 HA -0.14 0.24 1.00 -0.75 4.29 4.64 2h5qA1 GLU 215 HB2 -0.02 -0.07 -0.21 -0.04 2.09 1.74 2h5qA1 GLU 215 HB3 -0.11 0.03 -0.09 -0.04 1.99 1.78 2h5qA1 GLU 215 HG2 -0.10 0.08 -0.44 -0.04 2.34 1.84 2h5qA1 GLU 215 HG3 -0.06 -0.07 -0.22 -0.04 2.34 1.95 2h5qA1 ARG 216 H -0.10 0.49 0.33 -0.55 8.46 8.63 2h5qA1 ARG 216 HA -0.12 0.47 1.10 -0.75 4.34 5.03 2h5qA1 ARG 216 HB2 0.09 -0.05 0.07 -0.04 1.90 1.97 2h5qA1 ARG 216 HB3 0.06 -0.09 0.17 -0.04 1.80 1.91 2h5qA1 ARG 216 HG2 0.03 0.00 -0.21 -0.04 1.67 1.45 2h5qA1 ARG 216 HG3 0.05 0.15 0.04 -0.04 1.67 1.87 2h5qA1 ARG 216 HD2 0.16 -0.05 -0.01 -0.04 3.22 3.28 2h5qA1 ARG 216 HD3 0.08 -0.06 -0.04 -0.04 3.22 3.16 2h5qA1 ALA 217 H -0.03 0.77 0.37 -0.55 8.40 8.96 2h5qA1 ALA 217 HA -0.05 0.33 1.12 -0.75 4.34 4.99 2h5qA1 ALA 217 HB3 -0.06 0.00 -0.08 -0.04 1.41 1.23 2h5qA1 GLU 218 H -0.06 0.60 0.29 -0.55 8.60 8.89 2h5qA1 GLU 218 HA -0.07 0.17 1.03 -0.75 4.29 4.67 2h5qA1 GLU 218 HB2 -0.01 0.02 -0.08 -0.04 2.09 1.98 2h5qA1 GLU 218 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 2h5qA1 GLU 218 HG2 -0.04 0.01 -0.24 -0.04 2.34 2.03 2h5qA1 GLU 218 HG3 -0.05 0.13 0.06 -0.04 2.34 2.44 2h5qA1 GLY 219 H -0.24 0.81 0.27 -0.55 8.43 8.72 2h5qA1 GLY 219 HA2 -0.07 0.13 0.88 -0.51 4.01 4.45 2h5qA1 GLY 219 HA3 -0.23 0.00 0.39 -0.51 4.01 3.66 2h5qA1 ARG 220 H 0.02 0.80 0.49 -0.55 8.46 9.21 2h5qA1 ARG 220 HA -0.16 0.09 0.85 -0.75 4.34 4.38 2h5qA1 ARG 220 HB2 -0.02 -0.02 0.02 -0.04 1.90 1.84 2h5qA1 ARG 220 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 2h5qA1 ARG 220 HG2 -0.05 0.12 -0.65 -0.04 1.67 1.05 2h5qA1 ARG 220 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.47 2h5qA1 ARG 220 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 2h5qA1 ARG 220 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 2h5qA1 HIS 221 H -0.10 0.11 0.17 -0.55 8.41 8.03 2h5qA1 HIS 221 HA 0.06 0.07 0.65 -0.75 4.63 4.66 2h5qA1 HIS 221 HB2 0.02 -0.04 0.10 -0.04 3.26 3.30 2h5qA1 HIS 221 HB3 0.02 0.28 0.07 -0.04 3.20 3.53 2h5qA1 HIS 221 HD2 -0.00 0.06 0.01 -0.04 6.97 7.00 2h5qA1 HIS 221 HE1 0.00 -0.03 0.02 -0.04 7.75 7.69 2h5qA1 SER 222 H 0.14 0.20 0.30 -0.55 8.46 8.56 2h5qA1 SER 222 HA 0.06 0.16 0.78 -0.75 4.49 4.73 2h5qA1 SER 222 HB2 0.08 0.17 -0.07 -0.04 3.95 4.09 2h5qA1 SER 222 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.87 2h5qA1 THR 223 H 0.11 0.17 0.03 -0.55 8.28 8.05 2h5qA1 THR 223 HA 0.03 0.26 0.46 -0.75 4.39 4.38 2h5qA1 THR 223 HB 0.01 0.02 0.09 -0.04 4.32 4.40 2h5qA1 THR 223 HG23 0.02 0.01 -0.15 -0.04 1.22 1.07