============================================================================= 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 6 1.000 39.739 15.627 60.996 -99.200 -91.000 HIS 23 0.900 55.420 -12.191 76.693 -99.200 -91.000 PHE 25 1.000 51.492 -5.947 71.413 -99.200 -91.000 TYR 37 0.840 26.527 10.970 59.918 -99.200 -91.000 PHE 44 1.000 42.068 -1.066 65.454 -99.200 -91.000 TRP 55 1.040 42.391 -8.551 69.954 -99.200 -91.000 TRP6 55 1.020 43.455 -7.071 68.447 -99.200 -91.000 PHE 66 1.000 38.664 10.555 61.941 -99.200 -91.000 TYR 69 0.840 35.161 18.816 70.275 -99.200 -91.000 HIS 72 0.900 26.880 23.582 72.338 -99.200 -91.000 HIS 76 0.900 35.354 25.597 74.176 -99.200 -91.000 PHE 78 1.000 45.330 19.755 70.898 -99.200 -91.000 PHE 79 1.000 41.189 15.824 70.864 -99.200 -91.000 TYR 87 0.840 46.222 14.805 68.106 -99.200 -91.000 PHE 95 1.000 45.710 -2.100 81.932 -99.200 -91.000 TYR 101 0.840 48.938 -1.896 78.321 -99.200 -91.000 PHE 109 1.000 44.021 14.432 57.674 -99.200 -91.000 PHE 125 1.000 50.650 -4.865 82.347 -99.200 -91.000 HIS 134 0.900 45.337 -12.959 76.829 -99.200 -91.000 TYR 138 0.840 36.553 -9.022 71.202 -99.200 -91.000 TYR 140 0.840 36.789 -0.210 75.848 -99.200 -91.000 HIS 143 0.900 34.761 3.434 79.847 -99.200 -91.000 TYR 146 0.840 34.685 14.107 83.084 -99.200 -91.000 PHE 160 1.000 40.524 8.331 79.287 -99.200 -91.000 HIS 164 0.900 39.969 -2.493 80.251 -99.200 -91.000 HIS 176 0.900 43.046 4.592 79.995 -99.200 -91.000 TYR 177 0.840 48.883 12.773 82.939 -99.200 -91.000 HIS 194 0.900 36.004 19.789 75.724 -99.200 -91.000 TYR 195 0.840 30.993 15.051 79.337 -99.200 -91.000 HIS 212 0.900 39.257 -10.877 63.483 -99.200 -91.000 PHE 218 1.000 28.005 5.163 66.690 -99.200 -91.000 HIS 226 0.900 25.463 28.708 72.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3qA1 LYS 3 HA -0.03 0.02 0.24 -0.75 4.32 3.80 2b3qA1 LYS 3 HB2 -0.02 0.03 0.06 -0.04 1.87 1.90 2b3qA1 LYS 3 HB3 -0.02 -0.13 0.01 -0.04 1.79 1.61 2b3qA1 LYS 3 HG2 -0.03 0.09 0.05 -0.04 1.46 1.53 2b3qA1 LYS 3 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.41 2b3qA1 LYS 3 HD2 -0.02 -0.09 -0.12 -0.04 1.69 1.42 2b3qA1 LYS 3 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 2b3qA1 LYS 3 HE2 -0.05 0.11 0.02 -0.04 2.99 3.03 2b3qA1 LYS 3 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.91 2b3qA1 GLY 4 H -0.02 0.25 0.10 -0.55 8.43 8.22 2b3qA1 GLY 4 HA2 -0.00 0.01 0.21 -0.51 4.01 3.71 2b3qA1 GLY 4 HA3 0.03 0.37 0.34 -0.51 4.01 4.24 2b3qA1 GLU 5 H 0.01 0.08 -0.33 -0.55 8.60 7.81 2b3qA1 GLU 5 HA 0.12 0.04 0.33 -0.75 4.29 4.03 2b3qA1 GLU 5 HB2 -0.03 0.01 0.02 -0.04 2.09 2.05 2b3qA1 GLU 5 HB3 0.00 -0.00 -0.03 -0.04 1.99 1.92 2b3qA1 GLU 5 HG2 0.04 -0.00 -0.23 -0.04 2.34 2.10 2b3qA1 GLU 5 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 2b3qA1 GLU 6 H 0.02 0.43 -0.31 -0.55 8.60 8.19 2b3qA1 GLU 6 HA 0.03 -0.03 0.37 -0.75 4.29 3.91 2b3qA1 LEU 7 H 0.02 0.59 -0.48 -0.55 8.37 7.95 2b3qA1 LEU 7 HA -0.20 0.06 0.57 -0.75 4.35 4.02 2b3qA1 LEU 7 HB2 -0.36 0.18 0.06 -0.04 1.64 1.48 2b3qA1 LEU 7 HB3 -0.79 -0.07 0.10 -0.04 1.64 0.85 2b3qA1 LEU 7 HG -0.19 0.09 -0.07 -0.04 1.64 1.42 2b3qA1 LEU 7 HD13 -0.61 -0.02 -0.05 -0.04 0.93 0.21 2b3qA1 LEU 7 HD23 -0.32 -0.01 -0.06 -0.04 0.89 0.45 2b3qA1 PHE 8 H 0.19 0.49 -0.29 -0.55 8.34 8.18 2b3qA1 PHE 8 HA 0.12 0.23 0.93 -0.75 4.62 5.15 2b3qA1 PHE 8 HB2 0.02 0.10 0.08 -0.04 3.15 3.32 2b3qA1 PHE 8 HB3 0.06 -0.12 0.17 -0.04 3.06 3.13 2b3qA1 PHE 8 HD2 -0.14 0.02 -0.05 -0.04 7.28 7.08 2b3qA1 PHE 8 HE2 -0.52 -0.02 -0.14 -0.04 7.38 6.66 2b3qA1 PHE 8 HZ -0.00 -0.07 -0.16 -0.04 7.32 7.05 2b3qA1 THR 9 H 0.08 0.26 -0.15 -0.55 8.28 7.92 2b3qA1 THR 9 HA 0.12 0.05 0.40 -0.75 4.39 4.21 2b3qA1 THR 9 HB 0.06 -0.05 0.05 -0.04 4.32 4.34 2b3qA1 THR 9 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 2b3qA1 GLY 10 H 0.10 0.11 -0.36 -0.55 8.43 7.73 2b3qA1 GLY 10 HA2 0.11 0.18 0.91 -0.51 4.01 4.70 2b3qA1 GLY 10 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 2b3qA1 VAL 11 H 0.07 0.07 0.16 -0.55 8.24 7.99 2b3qA1 VAL 11 HA 0.11 0.19 0.68 -0.75 4.13 4.35 2b3qA1 VAL 11 HB 0.03 -0.03 0.13 -0.04 2.12 2.21 2b3qA1 VAL 11 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2b3qA1 VAL 11 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 2b3qA1 VAL 12 H 0.11 0.57 0.41 -0.55 8.24 8.78 2b3qA1 VAL 12 HA 0.10 0.26 1.15 -0.75 4.13 4.89 2b3qA1 VAL 12 HB 0.54 -0.08 0.19 -0.04 2.12 2.73 2b3qA1 VAL 12 HG13 0.14 0.08 0.00 -0.04 0.97 1.15 2b3qA1 VAL 12 HG23 0.13 0.05 -0.12 -0.04 0.95 0.97 2b3qA1 PRO 13 HA -0.04 0.17 0.68 -0.51 4.44 4.74 2b3qA1 PRO 13 HB2 0.00 -0.07 0.08 -0.04 2.28 2.25 2b3qA1 PRO 13 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 2b3qA1 PRO 13 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 2b3qA1 PRO 13 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 2b3qA1 PRO 13 HD2 0.07 0.42 0.40 -0.04 3.68 4.53 2b3qA1 PRO 13 HD3 0.05 0.21 0.33 -0.04 3.65 4.20 2b3qA1 ILE 14 H -0.07 0.71 0.45 -0.55 8.25 8.79 2b3qA1 ILE 14 HA -0.02 0.35 1.12 -0.75 4.18 4.87 2b3qA1 ILE 14 HB -0.13 -0.12 -0.22 -0.04 1.89 1.38 2b3qA1 ILE 14 HG12 0.04 0.06 -0.14 -0.04 1.49 1.41 2b3qA1 ILE 14 HG13 -0.17 0.09 -0.32 -0.04 1.21 0.76 2b3qA1 ILE 14 HG23 0.00 0.02 -0.25 -0.04 0.93 0.67 2b3qA1 ILE 14 HD13 -0.68 -0.02 -0.30 -0.04 0.88 -0.15 2b3qA1 LEU 15 H -0.02 0.64 0.32 -0.55 8.37 8.77 2b3qA1 LEU 15 HA -0.02 0.23 1.05 -0.75 4.35 4.85 2b3qA1 LEU 15 HB2 -0.02 -0.03 -0.09 -0.04 1.64 1.46 2b3qA1 LEU 15 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 2b3qA1 LEU 15 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 2b3qA1 LEU 15 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2b3qA1 LEU 15 HD23 -0.01 0.01 0.07 -0.04 0.89 0.91 2b3qA1 VAL 16 H 0.04 0.72 0.41 -0.55 8.24 8.86 2b3qA1 VAL 16 HA 0.09 0.29 1.10 -0.75 4.13 4.85 2b3qA1 VAL 16 HB 0.31 -0.16 0.08 -0.04 2.12 2.31 2b3qA1 VAL 16 HG13 0.24 0.02 -0.12 -0.04 0.97 1.07 2b3qA1 VAL 16 HG23 0.19 0.02 -0.29 -0.04 0.95 0.83 2b3qA1 GLU 17 H 0.07 0.67 0.38 -0.55 8.60 9.18 2b3qA1 GLU 17 HA 0.08 0.22 1.12 -0.75 4.29 4.96 2b3qA1 GLU 17 HB2 0.03 -0.04 0.18 -0.04 2.09 2.23 2b3qA1 GLU 17 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 2b3qA1 GLU 17 HG2 0.04 -0.09 -0.46 -0.04 2.34 1.78 2b3qA1 GLU 17 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.25 2b3qA1 LEU 18 H 0.06 0.54 0.38 -0.55 8.37 8.80 2b3qA1 LEU 18 HA -0.01 0.32 1.08 -0.75 4.35 4.98 2b3qA1 LEU 18 HB2 0.04 0.04 -0.19 -0.04 1.64 1.49 2b3qA1 LEU 18 HB3 0.05 -0.08 0.05 -0.04 1.64 1.62 2b3qA1 LEU 18 HG -0.05 0.06 -0.23 -0.04 1.64 1.38 2b3qA1 LEU 18 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.66 2b3qA1 LEU 18 HD23 -0.13 -0.02 -0.61 -0.04 0.89 0.08 2b3qA1 ASP 19 H -0.10 0.62 0.33 -0.55 8.40 8.71 2b3qA1 ASP 19 HA -0.23 0.18 1.11 -0.75 4.63 4.93 2b3qA1 ASP 19 HB2 -0.10 0.01 0.29 -0.04 2.71 2.86 2b3qA1 ASP 19 HB3 -0.14 0.02 0.11 -0.04 2.70 2.65 2b3qA1 GLY 20 H -0.89 0.78 0.37 -0.55 8.43 8.15 2b3qA1 GLY 20 HA2 -0.41 0.27 1.09 -0.51 4.01 4.45 2b3qA1 GLY 20 HA3 -1.46 -0.06 0.22 -0.51 4.01 2.21 2b3qA1 ASP 21 H -0.13 0.28 0.07 -0.55 8.40 8.08 2b3qA1 ASP 21 HA 0.02 0.32 0.54 -0.75 4.63 4.75 2b3qA1 ASP 21 HB2 -0.07 0.07 -0.17 -0.04 2.71 2.50 2b3qA1 ASP 21 HB3 -0.03 -0.01 0.23 -0.04 2.70 2.85 2b3qA1 VAL 22 H 0.20 0.69 0.12 -0.55 8.24 8.71 2b3qA1 VAL 22 HA 0.13 0.13 1.11 -0.75 4.13 4.75 2b3qA1 VAL 22 HB 0.03 0.09 0.05 -0.04 2.12 2.25 2b3qA1 VAL 22 HG13 -0.18 -0.01 -0.21 -0.04 0.97 0.52 2b3qA1 VAL 22 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.68 2b3qA1 ASN 23 H 0.18 0.82 0.31 -0.55 8.53 9.29 2b3qA1 ASN 23 HA 0.10 -0.01 0.42 -0.75 4.76 4.52 2b3qA1 ASN 23 HB2 0.20 0.11 -0.28 -0.04 2.88 2.87 2b3qA1 ASN 23 HB3 0.13 0.05 0.25 -0.04 2.79 3.18 2b3qA1 ASN 23 HD21 0.19 0.11 0.08 -0.04 7.03 7.37 2b3qA1 ASN 23 HD22 0.14 0.07 0.01 -0.04 7.74 7.92 2b3qA1 GLY 24 H 0.03 0.08 -0.41 -0.55 8.43 7.58 2b3qA1 GLY 24 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.68 2b3qA1 GLY 24 HA3 -0.15 0.15 0.55 -0.51 4.01 4.05 2b3qA1 HIS 25 H 0.03 0.69 -0.43 -0.55 8.41 8.16 2b3qA1 HIS 25 HA 0.04 0.11 0.72 -0.75 4.63 4.74 2b3qA1 HIS 25 HB2 0.02 -0.03 0.16 -0.04 3.26 3.38 2b3qA1 HIS 25 HB3 0.03 0.05 0.00 -0.04 3.20 3.24 2b3qA1 HIS 25 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2b3qA1 HIS 25 HE1 0.01 -0.05 0.04 -0.04 7.75 7.70 2b3qA1 LYS 26 H 0.08 0.19 0.27 -0.55 8.42 8.40 2b3qA1 LYS 26 HA 0.01 0.36 0.94 -0.75 4.32 4.88 2b3qA1 LYS 26 HB2 0.02 -0.03 0.16 -0.04 1.87 1.97 2b3qA1 LYS 26 HB3 -0.04 0.02 0.12 -0.04 1.79 1.84 2b3qA1 LYS 26 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 2b3qA1 LYS 26 HG3 -0.01 0.09 0.01 -0.04 1.46 1.51 2b3qA1 LYS 26 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2b3qA1 LYS 26 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 2b3qA1 LYS 26 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2b3qA1 LYS 26 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 2b3qA1 PHE 27 H -0.36 0.60 0.43 -0.55 8.34 8.46 2b3qA1 PHE 27 HA -0.02 0.12 0.61 -0.75 4.62 4.57 2b3qA1 PHE 27 HB2 -0.08 -0.05 0.02 -0.04 3.15 3.00 2b3qA1 PHE 27 HB3 -0.06 0.17 -0.24 -0.04 3.06 2.89 2b3qA1 PHE 27 HD2 -0.10 0.11 -0.38 -0.04 7.28 6.86 2b3qA1 PHE 27 HE2 -0.17 -0.03 -0.26 -0.04 7.38 6.88 2b3qA1 PHE 27 HZ -0.25 -0.01 -0.22 -0.04 7.32 6.80 2b3qA1 SER 28 H 0.16 0.20 0.24 -0.55 8.46 8.51 2b3qA1 SER 28 HA -0.13 0.32 0.97 -0.75 4.49 4.89 2b3qA1 SER 28 HB2 0.03 -0.11 0.03 -0.04 3.95 3.86 2b3qA1 SER 28 HB3 0.00 0.08 0.14 -0.04 3.93 4.12 2b3qA1 VAL 29 H 0.07 0.58 0.38 -0.55 8.24 8.72 2b3qA1 VAL 29 HA 0.21 0.19 1.00 -0.75 4.13 4.77 2b3qA1 VAL 29 HB 0.41 -0.00 -0.17 -0.04 2.12 2.31 2b3qA1 VAL 29 HG13 0.14 0.02 -0.35 -0.04 0.97 0.74 2b3qA1 VAL 29 HG23 0.25 -0.00 -0.28 -0.04 0.95 0.87 2b3qA1 SER 30 H 0.21 0.64 0.44 -0.55 8.46 9.21 2b3qA1 SER 30 HA 0.14 0.36 1.20 -0.75 4.49 5.43 2b3qA1 SER 30 HB2 0.09 -0.03 0.21 -0.04 3.95 4.18 2b3qA1 SER 30 HB3 0.06 0.05 0.12 -0.04 3.93 4.12 2b3qA1 GLY 31 H 0.12 0.71 0.48 -0.55 8.43 9.20 2b3qA1 GLY 31 HA2 -0.15 0.48 1.23 -0.51 4.01 5.06 2b3qA1 GLY 31 HA3 -0.20 -0.04 0.30 -0.51 4.01 3.57 2b3qA1 GLU 32 H -0.28 0.46 0.44 -0.55 8.60 8.67 2b3qA1 GLU 32 HA -0.11 0.37 0.87 -0.75 4.29 4.66 2b3qA1 GLU 32 HB2 -0.07 0.02 0.21 -0.04 2.09 2.21 2b3qA1 GLU 32 HB3 -0.06 0.03 0.06 -0.04 1.99 1.98 2b3qA1 GLU 32 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.22 2b3qA1 GLU 32 HG3 -0.09 -0.00 0.05 -0.04 2.34 2.26 2b3qA1 GLY 33 H -0.11 0.51 0.42 -0.55 8.43 8.71 2b3qA1 GLY 33 HA2 -0.12 -0.04 0.42 -0.51 4.01 3.76 2b3qA1 GLY 33 HA3 -0.17 0.40 0.87 -0.51 4.01 4.61 2b3qA1 GLU 34 H -0.16 0.52 0.43 -0.55 8.60 8.84 2b3qA1 GLU 34 HA -0.17 0.21 0.87 -0.75 4.29 4.46 2b3qA1 GLU 34 HB2 -0.07 0.05 -0.07 -0.04 2.09 1.95 2b3qA1 GLU 34 HB3 -0.08 -0.02 -0.31 -0.04 1.99 1.54 2b3qA1 GLU 34 HG2 -0.12 -0.05 -0.02 -0.04 2.34 2.12 2b3qA1 GLU 34 HG3 -0.09 0.01 -0.29 -0.04 2.34 1.93 2b3qA1 GLY 35 H -0.29 0.63 0.40 -0.55 8.43 8.62 2b3qA1 GLY 35 HA2 -0.36 0.24 1.10 -0.51 4.01 4.48 2b3qA1 GLY 35 HA3 -1.39 0.03 0.35 -0.51 4.01 2.49 2b3qA1 ASP 36 H 0.02 0.82 0.25 -0.55 8.40 8.95 2b3qA1 ASP 36 HA 0.26 0.35 0.94 -0.75 4.63 5.43 2b3qA1 ASP 36 HB2 0.07 0.01 -0.10 -0.04 2.71 2.65 2b3qA1 ASP 36 HB3 0.15 -0.07 0.23 -0.04 2.70 2.96 2b3qA1 ALA 37 H 0.48 0.35 0.09 -0.55 8.40 8.77 2b3qA1 ALA 37 HA 0.26 0.25 0.35 -0.75 4.34 4.44 2b3qA1 ALA 37 HB3 0.17 0.07 0.05 -0.04 1.41 1.66 2b3qA1 THR 38 H 0.23 0.13 -0.35 -0.55 8.28 7.74 2b3qA1 THR 38 HA 0.05 0.07 0.43 -0.75 4.39 4.19 2b3qA1 THR 38 HB 0.18 -0.07 0.02 -0.04 4.32 4.41 2b3qA1 THR 38 HG23 -0.14 -0.02 -0.01 -0.04 1.22 1.01 2b3qA1 TYR 39 H 0.37 0.24 -0.15 -0.55 8.29 8.19 2b3qA1 TYR 39 HA 0.07 0.15 0.80 -0.75 4.56 4.83 2b3qA1 TYR 39 HB2 0.12 0.01 0.13 -0.04 3.06 3.28 2b3qA1 TYR 39 HB3 0.13 -0.02 0.06 -0.04 2.98 3.11 2b3qA1 TYR 39 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.14 2b3qA1 TYR 39 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 2b3qA1 GLY 40 H 0.24 0.29 0.16 -0.55 8.43 8.58 2b3qA1 GLY 40 HA2 0.17 0.30 0.35 -0.51 4.01 4.33 2b3qA1 GLY 40 HA3 0.15 0.14 0.71 -0.51 4.01 4.51 2b3qA1 LYS 41 H 0.21 0.16 0.03 -0.55 8.42 8.27 2b3qA1 LYS 41 HA 0.01 0.37 1.15 -0.75 4.32 5.09 2b3qA1 LYS 41 HB2 -0.29 0.10 0.17 -0.04 1.87 1.81 2b3qA1 LYS 41 HB3 0.40 -0.01 -0.04 -0.04 1.79 2.10 2b3qA1 LYS 41 HG2 0.14 -0.06 0.05 -0.04 1.46 1.54 2b3qA1 LYS 41 HG3 -0.03 -0.05 -0.20 -0.04 1.46 1.14 2b3qA1 LYS 41 HD2 0.29 0.01 -0.04 -0.04 1.69 1.91 2b3qA1 LYS 41 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.46 2b3qA1 LYS 41 HE2 -0.11 -0.01 -0.13 -0.04 2.99 2.70 2b3qA1 LYS 41 HE3 -0.21 0.08 -0.02 -0.04 2.99 2.80 2b3qA1 LEU 42 H -0.22 0.40 0.36 -0.55 8.37 8.37 2b3qA1 LEU 42 HA -0.24 0.23 1.06 -0.75 4.35 4.65 2b3qA1 LEU 42 HB2 -0.13 -0.08 -0.05 -0.04 1.64 1.34 2b3qA1 LEU 42 HB3 -0.17 0.01 -0.09 -0.04 1.64 1.35 2b3qA1 LEU 42 HG -0.06 -0.01 -0.34 -0.04 1.64 1.19 2b3qA1 LEU 42 HD13 -0.00 0.02 -0.20 -0.04 0.93 0.71 2b3qA1 LEU 42 HD23 -0.61 0.01 -0.09 -0.04 0.89 0.16 2b3qA1 THR 43 H -0.20 0.59 0.28 -0.55 8.28 8.39 2b3qA1 THR 43 HA -0.15 0.22 0.90 -0.75 4.39 4.60 2b3qA1 THR 43 HB -0.14 -0.07 0.21 -0.04 4.32 4.28 2b3qA1 THR 43 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.02 2b3qA1 LEU 44 H -0.15 0.64 0.32 -0.55 8.37 8.63 2b3qA1 LEU 44 HA -0.28 0.29 0.93 -0.75 4.35 4.54 2b3qA1 LEU 44 HB2 -0.24 -0.01 -0.11 -0.04 1.64 1.24 2b3qA1 LEU 44 HB3 -0.92 -0.02 -0.14 -0.04 1.64 0.52 2b3qA1 LEU 44 HG -0.18 -0.11 -0.65 -0.04 1.64 0.66 2b3qA1 LEU 44 HD13 0.07 0.01 -0.24 -0.04 0.93 0.73 2b3qA1 LEU 44 HD23 -0.22 0.01 -0.38 -0.04 0.89 0.26 2b3qA1 LYS 45 H -0.43 0.48 0.33 -0.55 8.42 8.26 2b3qA1 LYS 45 HA -0.18 0.16 0.97 -0.75 4.32 4.51 2b3qA1 LYS 45 HB2 -0.12 -0.01 0.01 -0.04 1.87 1.71 2b3qA1 LYS 45 HB3 -0.15 0.03 0.23 -0.04 1.79 1.86 2b3qA1 LYS 45 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.19 2b3qA1 LYS 45 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2b3qA1 LYS 45 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 2b3qA1 LYS 45 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 2b3qA1 LYS 45 HE2 -0.10 0.02 -0.08 -0.04 2.99 2.79 2b3qA1 LYS 45 HE3 -0.11 -0.04 -0.04 -0.04 2.99 2.76 2b3qA1 PHE 46 H -0.02 0.62 0.31 -0.55 8.34 8.70 2b3qA1 PHE 46 HA 0.07 0.37 1.15 -0.75 4.62 5.46 2b3qA1 PHE 46 HB2 -0.11 -0.03 0.04 -0.04 3.15 3.01 2b3qA1 PHE 46 HB3 0.32 -0.04 -0.11 -0.04 3.06 3.19 2b3qA1 PHE 46 HD2 0.02 0.08 -0.20 -0.04 7.28 7.14 2b3qA1 PHE 46 HE2 0.01 0.02 -0.19 -0.04 7.38 7.17 2b3qA1 PHE 46 HZ 0.01 0.13 -0.20 -0.04 7.32 7.22 2b3qA1 ILE 47 H 0.31 0.66 0.37 -0.55 8.25 9.04 2b3qA1 ILE 47 HA 0.33 0.24 0.99 -0.75 4.18 4.99 2b3qA1 ILE 47 HB 0.13 -0.00 0.14 -0.04 1.89 2.11 2b3qA1 ILE 47 HG12 0.09 0.05 -0.12 -0.04 1.49 1.47 2b3qA1 ILE 47 HG13 0.07 -0.04 -0.51 -0.04 1.21 0.68 2b3qA1 ILE 47 HG23 0.12 -0.00 -0.26 -0.04 0.93 0.74 2b3qA1 ILE 47 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 2b3qA1 CYS 48 H 0.47 0.66 0.27 -0.55 8.50 9.34 2b3qA1 CYS 48 HA 0.22 0.18 0.84 -0.75 4.58 5.06 2b3qA1 CYS 48 HB2 0.11 -0.07 0.05 -0.04 2.97 3.02 2b3qA1 CYS 48 HB3 0.21 0.22 0.29 -0.04 2.97 3.64 2b3qA1 THR 49 H 0.14 0.30 0.29 -0.55 8.28 8.47 2b3qA1 THR 49 HA 0.08 0.08 0.38 -0.75 4.39 4.18 2b3qA1 THR 49 HB 0.05 0.01 0.08 -0.04 4.32 4.42 2b3qA1 THR 49 HG23 0.08 0.02 0.05 -0.04 1.22 1.33 2b3qA1 THR 50 H 0.10 0.12 -0.29 -0.55 8.28 7.66 2b3qA1 THR 50 HA 0.05 0.21 0.80 -0.75 4.39 4.70 2b3qA1 THR 50 HB 0.06 0.09 0.22 -0.04 4.32 4.66 2b3qA1 THR 50 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.15 2b3qA1 GLY 51 H 0.07 0.36 -0.33 -0.55 8.43 7.99 2b3qA1 GLY 51 HA2 0.05 -0.01 0.24 -0.51 4.01 3.78 2b3qA1 GLY 51 HA3 0.03 0.14 0.84 -0.51 4.01 4.51 2b3qA1 LYS 52 H 0.00 0.19 0.14 -0.55 8.42 8.20 2b3qA1 LYS 52 HA 0.03 0.09 0.97 -0.75 4.32 4.65 2b3qA1 LEU 53 H -0.12 0.10 0.10 -0.55 8.37 7.90 2b3qA1 LEU 53 HA -0.44 0.05 0.37 -0.75 4.35 3.58 2b3qA1 LEU 53 HB2 -0.61 -0.05 0.12 -0.04 1.64 1.05 2b3qA1 LEU 53 HB3 -0.66 0.27 -0.07 -0.04 1.64 1.15 2b3qA1 LEU 53 HG -1.36 -0.03 -0.09 -0.04 1.64 0.11 2b3qA1 LEU 53 HD13 -1.68 0.00 -0.22 -0.04 0.93 -1.01 2b3qA1 LEU 53 HD23 -0.82 -0.02 -0.15 -0.04 0.89 -0.13 2b3qA1 PRO 54 HA -0.20 0.14 0.44 -0.51 4.44 4.31 2b3qA1 PRO 54 HB2 -0.26 -0.01 -0.02 -0.04 2.28 1.95 2b3qA1 PRO 54 HB3 -0.20 0.05 0.03 -0.04 2.02 1.87 2b3qA1 PRO 54 HG2 -0.70 -0.06 -0.11 -0.04 2.03 1.13 2b3qA1 PRO 54 HG3 -0.09 0.09 -0.18 -0.04 2.03 1.81 2b3qA1 PRO 54 HD2 -1.03 -0.03 0.10 -0.04 3.68 2.69 2b3qA1 PRO 54 HD3 -0.24 0.30 0.11 -0.04 3.65 3.78 2b3qA1 VAL 55 H -0.53 0.07 -0.39 -0.55 8.24 6.85 2b3qA1 VAL 55 HA -0.49 0.29 0.72 -0.75 4.13 3.90 2b3qA1 VAL 55 HB -0.36 0.01 -0.08 -0.04 2.12 1.65 2b3qA1 VAL 55 HG13 -0.36 -0.03 -0.30 -0.04 0.97 0.24 2b3qA1 VAL 55 HG23 -0.51 -0.01 -0.31 -0.04 0.95 0.09 2b3qA1 PRO 56 HA -0.12 0.11 0.44 -0.51 4.44 4.36 2b3qA1 PRO 56 HB2 -0.17 -0.13 -0.01 -0.04 2.28 1.93 2b3qA1 PRO 56 HB3 -0.08 0.13 0.04 -0.04 2.02 2.07 2b3qA1 PRO 56 HG2 -0.34 -0.03 0.15 -0.04 2.03 1.77 2b3qA1 PRO 56 HG3 -0.70 0.12 0.13 -0.04 2.03 1.54 2b3qA1 PRO 56 HD2 -0.41 -0.05 0.12 -0.04 3.68 3.29 2b3qA1 PRO 56 HD3 -0.72 0.35 0.17 -0.04 3.65 3.41 2b3qA1 TRP 57 H 0.25 0.19 0.11 -0.55 7.97 7.98 2b3qA1 TRP 57 HA -0.01 0.05 0.24 -0.75 4.62 4.15 2b3qA1 TRP 57 HB2 0.29 0.04 0.08 -0.04 3.23 3.60 2b3qA1 TRP 57 HB3 0.13 -0.01 -0.13 -0.04 3.23 3.18 2b3qA1 TRP 57 HD1 0.03 0.01 0.04 -0.04 7.22 7.26 2b3qA1 TRP 57 HE1 -0.01 -0.05 -0.04 -0.04 10.20 10.06 2b3qA1 TRP 57 HE3 -0.04 -0.04 -0.15 -0.04 7.59 7.31 2b3qA1 TRP 57 HZ2 0.08 0.07 -0.38 -0.04 7.44 7.17 2b3qA1 TRP 57 HZ3 -0.03 -0.01 -0.22 -0.04 7.13 6.83 2b3qA1 TRP 57 HH2 0.14 -0.08 -0.36 -0.04 7.19 6.85 2b3qA1 PRO 58 HA 0.22 0.05 0.32 -0.51 4.44 4.53 2b3qA1 PRO 58 HB2 0.02 -0.01 -0.06 -0.04 2.28 2.19 2b3qA1 PRO 58 HB3 0.37 0.13 0.10 -0.04 2.02 2.58 2b3qA1 PRO 58 HG2 0.14 0.36 0.11 -0.04 2.03 2.59 2b3qA1 PRO 58 HG3 0.07 -0.01 0.04 -0.04 2.03 2.09 2b3qA1 PRO 58 HD2 0.11 0.05 -0.20 -0.04 3.68 3.60 2b3qA1 PRO 58 HD3 0.40 0.05 0.04 -0.04 3.65 4.10 2b3qA1 THR 59 H 0.00 0.39 -0.55 -0.55 8.28 7.57 2b3qA1 THR 59 HA 0.20 0.05 0.26 -0.75 4.39 4.14 2b3qA1 THR 59 HB 0.21 -0.07 -0.04 -0.04 4.32 4.38 2b3qA1 THR 59 HG23 -0.29 -0.02 -0.08 -0.04 1.22 0.79 2b3qA1 LEU 60 H 0.15 0.54 -0.51 -0.55 8.37 8.00 2b3qA1 LEU 60 HA 0.20 0.12 0.63 -0.75 4.35 4.54 2b3qA1 LEU 60 HB2 0.06 0.17 -0.10 -0.04 1.64 1.73 2b3qA1 LEU 60 HB3 0.02 -0.07 -0.08 -0.04 1.64 1.47 2b3qA1 LEU 60 HG -0.10 0.05 -0.31 -0.04 1.64 1.24 2b3qA1 LEU 60 HD13 -0.31 -0.01 -0.23 -0.04 0.93 0.34 2b3qA1 LEU 60 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.58 2b3qA1 VAL 61 H 0.17 0.37 -0.33 -0.55 8.24 7.89 2b3qA1 VAL 61 HA -0.09 0.06 0.16 -0.75 4.13 3.50 2b3qA1 VAL 61 HB -0.16 0.05 0.02 -0.04 2.12 1.98 2b3qA1 VAL 61 HG13 -0.61 0.00 -0.32 -0.04 0.97 0.00 2b3qA1 VAL 61 HG23 -0.23 0.00 -0.09 -0.04 0.95 0.59 2b3qA1 THR 62 H 0.22 0.12 -0.27 -0.55 8.28 7.80 2b3qA1 THR 62 HA 0.09 0.10 0.15 -0.75 4.39 3.98 2b3qA1 THR 62 HB 0.31 0.02 -0.18 -0.04 4.32 4.43 2b3qA1 THR 62 HG23 0.12 -0.00 -0.14 -0.04 1.22 1.16 2b3qA1 THR 63 H 0.17 0.06 -0.63 -0.55 8.28 7.33 2b3qA1 THR 63 HA 0.14 0.08 0.34 -0.75 4.39 4.19 2b3qA1 THR 63 HB 0.09 0.08 -0.05 -0.04 4.32 4.40 2b3qA1 THR 63 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.91 2b3qA1 LEU 64 H -0.00 0.54 -0.19 -0.55 8.37 8.17 2b3qA1 LEU 64 HA 0.01 -0.02 -0.04 -0.75 4.35 3.55 2b3qA1 LEU 64 HB2 -0.25 0.14 -0.11 -0.04 1.64 1.39 2b3qA1 LEU 64 HB3 -0.35 -0.06 -0.11 -0.04 1.64 1.09 2b3qA1 LEU 64 HG -0.15 0.21 -0.13 -0.04 1.64 1.53 2b3qA1 LEU 64 HD13 -1.10 -0.03 -0.24 -0.04 0.93 -0.48 2b3qA1 LEU 64 HD23 -0.07 -0.03 -0.21 -0.04 0.89 0.54 2b3qA1 VAL 68 HA 0.17 -0.04 0.09 -0.75 4.13 3.60 2b3qA1 VAL 68 HB 0.34 -0.06 -0.06 -0.04 2.12 2.30 2b3qA1 VAL 68 HG13 0.15 0.04 -0.39 -0.04 0.97 0.72 2b3qA1 VAL 68 HG23 0.25 0.01 0.04 -0.04 0.95 1.20 2b3qA1 GLN 69 H -0.01 0.21 -0.01 -0.55 8.47 8.11 2b3qA1 GLN 69 HA -0.19 0.11 0.28 -0.75 4.36 3.80 2b3qA1 GLN 69 HB2 -0.94 -0.00 -0.04 -0.04 2.15 1.13 2b3qA1 GLN 69 HB3 -0.99 -0.03 0.03 -0.04 2.02 0.99 2b3qA1 GLN 69 HG2 -0.19 0.01 -0.10 -0.04 2.40 2.08 2b3qA1 GLN 69 HG3 -0.09 0.11 -0.06 -0.04 2.39 2.30 2b3qA1 GLN 69 HE21 -0.11 -0.03 -0.13 -0.04 6.97 6.65 2b3qA1 GLN 69 HE22 -0.18 -0.00 -0.12 -0.04 7.69 7.35 2b3qA1 CYS 70 H -0.04 0.11 -0.95 -0.55 8.50 7.07 2b3qA1 CYS 70 HA -0.13 -0.05 0.32 -0.75 4.58 3.96 2b3qA1 CYS 70 HB2 -0.55 0.04 -0.16 -0.04 2.97 2.27 2b3qA1 CYS 70 HB3 0.16 -0.02 -0.20 -0.04 2.97 2.87 2b3qA1 PHE 71 H 0.00 0.49 -0.39 -0.55 8.34 7.90 2b3qA1 PHE 71 HA -0.04 0.15 0.67 -0.75 4.62 4.65 2b3qA1 PHE 71 HB2 0.01 0.23 -0.06 -0.04 3.15 3.28 2b3qA1 PHE 71 HB3 0.05 -0.07 -0.14 -0.04 3.06 2.86 2b3qA1 PHE 71 HD2 0.13 0.01 -0.12 -0.04 7.28 7.25 2b3qA1 PHE 71 HE2 0.16 0.06 -0.08 -0.04 7.38 7.47 2b3qA1 PHE 71 HZ 0.06 0.04 -0.06 -0.04 7.32 7.32 2b3qA1 SER 72 H -0.05 0.26 -0.53 -0.55 8.46 7.60 2b3qA1 SER 72 HA 0.05 0.12 0.36 -0.75 4.49 4.27 2b3qA1 SER 72 HB2 0.17 -0.02 -0.10 -0.04 3.95 3.95 2b3qA1 SER 72 HB3 -0.05 -0.06 -0.19 -0.04 3.93 3.59 2b3qA1 ARG 73 H 0.04 0.56 0.29 -0.55 8.46 8.79 2b3qA1 ARG 73 HA 0.11 0.27 0.82 -0.75 4.34 4.78 2b3qA1 ARG 73 HB2 0.08 0.04 -0.23 -0.04 1.90 1.75 2b3qA1 ARG 73 HB3 0.02 -0.07 0.22 -0.04 1.80 1.93 2b3qA1 ARG 73 HG2 0.02 -0.18 -0.40 -0.04 1.67 1.06 2b3qA1 ARG 73 HG3 0.04 0.09 -0.05 -0.04 1.67 1.71 2b3qA1 ARG 73 HD2 -0.03 0.08 0.02 -0.04 3.22 3.25 2b3qA1 ARG 73 HD3 0.02 0.04 -0.22 -0.04 3.22 3.02 2b3qA1 TYR 74 H 0.22 0.27 0.08 -0.55 8.29 8.30 2b3qA1 TYR 74 HA -0.03 0.12 0.89 -0.75 4.56 4.78 2b3qA1 TYR 74 HB2 -0.02 0.01 0.07 -0.04 3.06 3.08 2b3qA1 TYR 74 HB3 -0.05 0.04 -0.21 -0.04 2.98 2.71 2b3qA1 TYR 74 HD2 -0.03 0.19 -0.25 -0.04 7.15 7.02 2b3qA1 TYR 74 HE2 0.01 0.05 -0.18 -0.04 6.85 6.69 2b3qA1 PRO 75 HA 0.03 0.08 0.38 -0.51 4.44 4.43 2b3qA1 PRO 75 HB2 -0.24 -0.11 -0.03 -0.04 2.28 1.86 2b3qA1 PRO 75 HB3 0.16 0.02 0.11 -0.04 2.02 2.26 2b3qA1 PRO 75 HG2 -0.03 0.08 0.09 -0.04 2.03 2.13 2b3qA1 PRO 75 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 2b3qA1 PRO 75 HD2 -0.19 0.02 0.11 -0.04 3.68 3.58 2b3qA1 PRO 75 HD3 -0.16 0.33 0.30 -0.04 3.65 4.08 2b3qA1 ASP 76 H 0.07 0.16 0.17 -0.55 8.40 8.26 2b3qA1 ASP 76 HA 0.03 0.14 0.41 -0.75 4.63 4.46 2b3qA1 ASP 76 HB2 0.09 -0.04 0.13 -0.04 2.71 2.85 2b3qA1 ASP 76 HB3 0.05 0.03 0.05 -0.04 2.70 2.78 2b3qA1 HIS 77 H 0.26 0.07 -0.24 -0.55 8.41 7.96 2b3qA1 HIS 77 HA -0.07 0.12 0.41 -0.75 4.63 4.34 2b3qA1 HIS 77 HB2 -0.18 0.01 0.07 -0.04 3.26 3.12 2b3qA1 HIS 77 HB3 0.17 -0.04 0.06 -0.04 3.20 3.35 2b3qA1 HIS 77 HD2 0.04 0.00 -0.36 -0.04 6.97 6.61 2b3qA1 HIS 77 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 2b3qA1 MET 78 H -0.24 0.47 -0.60 -0.55 8.47 7.55 2b3qA1 MET 78 HA 0.02 0.19 0.82 -0.75 4.52 4.80 2b3qA1 MET 78 HB2 -0.08 -0.05 0.11 -0.04 2.15 2.09 2b3qA1 MET 78 HB3 -0.33 0.07 -0.17 -0.04 2.03 1.56 2b3qA1 MET 78 HG2 -0.65 -0.07 -0.14 -0.04 2.63 1.73 2b3qA1 MET 78 HG3 -0.13 0.01 -0.10 -0.04 2.56 2.30 2b3qA1 MET 78 HE3 -0.22 0.01 -0.06 -0.04 2.10 1.78 2b3qA1 LYS 79 H -0.02 0.36 -0.16 -0.55 8.42 8.05 2b3qA1 LYS 79 HA -0.01 0.10 0.39 -0.75 4.32 4.05 2b3qA1 LYS 79 HB2 -0.02 0.06 0.07 -0.04 1.87 1.93 2b3qA1 LYS 79 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.72 2b3qA1 LYS 79 HG2 0.04 0.03 -0.03 -0.04 1.46 1.45 2b3qA1 LYS 79 HG3 0.02 0.09 -0.10 -0.04 1.46 1.43 2b3qA1 LYS 79 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2b3qA1 LYS 79 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2b3qA1 LYS 79 HE2 0.03 -0.10 -0.04 -0.04 2.99 2.83 2b3qA1 LYS 79 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2b3qA1 ARG 80 H -0.08 0.12 -0.47 -0.55 8.46 7.48 2b3qA1 ARG 80 HA -0.16 0.19 0.62 -0.75 4.34 4.23 2b3qA1 ARG 80 HB2 -0.19 0.03 0.06 -0.04 1.90 1.76 2b3qA1 ARG 80 HB3 -0.14 -0.01 -0.03 -0.04 1.80 1.59 2b3qA1 ARG 80 HG2 -0.30 -0.01 -0.14 -0.04 1.67 1.19 2b3qA1 ARG 80 HG3 -0.76 0.03 -0.37 -0.04 1.67 0.53 2b3qA1 ARG 80 HD2 -0.17 0.00 -0.04 -0.04 3.22 2.97 2b3qA1 ARG 80 HD3 -0.12 -0.00 -0.04 -0.04 3.22 3.02 2b3qA1 HIS 81 H -0.07 0.38 -0.52 -0.55 8.41 7.66 2b3qA1 HIS 81 HA -0.11 0.19 0.65 -0.75 4.63 4.60 2b3qA1 HIS 81 HB2 -0.17 0.19 0.04 -0.04 3.26 3.29 2b3qA1 HIS 81 HB3 -0.36 -0.04 0.17 -0.04 3.20 2.92 2b3qA1 HIS 81 HD2 -0.12 -0.04 -0.07 -0.04 6.97 6.70 2b3qA1 HIS 81 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.64 2b3qA1 ASP 82 H -0.28 0.26 -0.47 -0.55 8.40 7.36 2b3qA1 ASP 82 HA -0.71 0.11 0.63 -0.75 4.63 3.91 2b3qA1 ASP 82 HB2 -1.03 0.05 0.03 -0.04 2.71 1.72 2b3qA1 ASP 82 HB3 -0.37 0.09 0.16 -0.04 2.70 2.53 2b3qA1 PHE 83 H -0.07 0.32 -0.02 -0.55 8.34 8.02 2b3qA1 PHE 83 HA -0.21 0.09 0.37 -0.75 4.62 4.11 2b3qA1 PHE 83 HB2 -0.26 0.26 0.05 -0.04 3.15 3.16 2b3qA1 PHE 83 HB3 -0.60 -0.08 0.05 -0.04 3.06 2.40 2b3qA1 PHE 83 HD2 -0.78 0.04 -0.16 -0.04 7.28 6.34 2b3qA1 PHE 83 HE2 -0.43 0.08 -0.12 -0.04 7.38 6.87 2b3qA1 PHE 83 HZ -0.10 -0.02 -0.33 -0.04 7.32 6.83 2b3qA1 PHE 84 H -0.49 0.10 -0.18 -0.55 8.34 7.21 2b3qA1 PHE 84 HA -0.42 0.08 0.19 -0.75 4.62 3.71 2b3qA1 PHE 84 HB2 -0.13 0.03 -0.05 -0.04 3.15 2.95 2b3qA1 PHE 84 HB3 0.02 -0.04 -0.21 -0.04 3.06 2.79 2b3qA1 PHE 84 HD2 -0.16 0.01 -0.13 -0.04 7.28 6.96 2b3qA1 PHE 84 HE2 0.10 0.03 -0.11 -0.04 7.38 7.35 2b3qA1 PHE 84 HZ 0.03 0.02 -0.13 -0.04 7.32 7.20 2b3qA1 LYS 85 H -0.10 0.13 -0.22 -0.55 8.42 7.68 2b3qA1 LYS 85 HA -0.05 0.09 0.35 -0.75 4.32 3.95 2b3qA1 LYS 85 HB2 -0.16 0.02 -0.01 -0.04 1.87 1.68 2b3qA1 LYS 85 HB3 -0.05 -0.01 -0.21 -0.04 1.79 1.49 2b3qA1 LYS 85 HG2 -1.20 0.09 0.01 -0.04 1.46 0.33 2b3qA1 LYS 85 HG3 -0.35 -0.08 0.04 -0.04 1.46 1.03 2b3qA1 LYS 85 HD2 -0.17 -0.06 0.02 -0.04 1.69 1.43 2b3qA1 LYS 85 HD3 -0.15 -0.00 0.03 -0.04 1.68 1.52 2b3qA1 LYS 85 HE2 -0.06 -0.05 -0.00 -0.04 2.99 2.83 2b3qA1 LYS 85 HE3 -0.56 0.06 0.06 -0.04 2.99 2.52 2b3qA1 SER 86 H -0.19 0.31 -0.33 -0.55 8.46 7.70 2b3qA1 SER 86 HA -0.07 -0.09 0.39 -0.75 4.49 3.97 2b3qA1 SER 86 HB2 -0.10 -0.01 0.13 -0.04 3.95 3.93 2b3qA1 SER 86 HB3 -0.14 0.12 0.13 -0.04 3.93 3.99 2b3qA1 ALA 87 H -0.25 0.36 -0.40 -0.55 8.40 7.57 2b3qA1 ALA 87 HA -0.09 0.14 0.55 -0.75 4.34 4.18 2b3qA1 ALA 87 HB3 -0.19 0.03 -0.03 -0.04 1.41 1.18 2b3qA1 MET 88 H 0.04 0.38 -0.31 -0.55 8.47 8.03 2b3qA1 MET 88 HA 0.11 -0.12 0.45 -0.75 4.52 4.20 2b3qA1 MET 88 HB2 0.21 0.16 0.13 -0.04 2.15 2.61 2b3qA1 MET 88 HB3 0.21 -0.03 0.08 -0.04 2.03 2.25 2b3qA1 MET 88 HG2 0.25 0.13 0.07 -0.04 2.63 3.04 2b3qA1 MET 88 HG3 0.78 -0.01 -0.04 -0.04 2.56 3.25 2b3qA1 MET 88 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 2b3qA1 PRO 89 HA 0.15 0.02 0.41 -0.51 4.44 4.51 2b3qA1 PRO 89 HB2 -0.03 0.04 0.07 -0.04 2.28 2.32 2b3qA1 PRO 89 HB3 -0.27 0.06 0.11 -0.04 2.02 1.88 2b3qA1 PRO 89 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 2b3qA1 PRO 89 HG3 -0.08 0.04 0.08 -0.04 2.03 2.02 2b3qA1 PRO 89 HD2 -0.03 0.12 0.38 -0.04 3.68 4.11 2b3qA1 PRO 89 HD3 -0.09 0.11 0.14 -0.04 3.65 3.78 2b3qA1 GLU 90 H 0.02 0.24 0.06 -0.55 8.60 8.37 2b3qA1 GLU 90 HA 0.03 0.05 0.49 -0.75 4.29 4.10 2b3qA1 GLU 90 HB2 0.02 0.15 0.20 -0.04 2.09 2.42 2b3qA1 GLU 90 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2b3qA1 GLU 90 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 2b3qA1 GLU 90 HG3 0.01 0.01 0.10 -0.04 2.34 2.41 2b3qA1 GLY 91 H 0.04 0.32 -0.11 -0.55 8.43 8.13 2b3qA1 GLY 91 HA2 -0.07 -0.04 0.24 -0.51 4.01 3.64 2b3qA1 GLY 91 HA3 -0.08 0.29 0.74 -0.51 4.01 4.45 2b3qA1 TYR 92 H -0.48 0.44 0.36 -0.55 8.29 8.07 2b3qA1 TYR 92 HA 0.08 0.15 0.94 -0.75 4.56 4.98 2b3qA1 TYR 92 HB2 0.23 0.04 -0.16 -0.04 3.06 3.14 2b3qA1 TYR 92 HB3 0.04 0.01 -0.29 -0.04 2.98 2.69 2b3qA1 TYR 92 HD2 0.03 0.08 -0.43 -0.04 7.15 6.78 2b3qA1 TYR 92 HE2 0.17 0.00 -0.14 -0.04 6.85 6.85 2b3qA1 VAL 93 H 0.25 0.87 0.38 -0.55 8.24 9.20 2b3qA1 VAL 93 HA 0.13 0.25 1.01 -0.75 4.13 4.78 2b3qA1 VAL 93 HB 0.12 -0.03 0.19 -0.04 2.12 2.36 2b3qA1 VAL 93 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 2b3qA1 VAL 93 HG23 0.08 0.00 -0.02 -0.04 0.95 0.97 2b3qA1 GLN 94 H 0.17 0.81 0.41 -0.55 8.47 9.31 2b3qA1 GLN 94 HA 0.18 0.27 1.14 -0.75 4.36 5.20 2b3qA1 GLN 94 HB2 0.44 -0.04 -0.09 -0.04 2.15 2.42 2b3qA1 GLN 94 HB3 0.23 -0.03 0.08 -0.04 2.02 2.26 2b3qA1 GLN 94 HG2 0.16 -0.02 -0.29 -0.04 2.40 2.20 2b3qA1 GLN 94 HG3 0.16 0.01 -0.06 -0.04 2.39 2.46 2b3qA1 GLN 94 HE21 0.17 0.05 -0.08 -0.04 6.97 7.07 2b3qA1 GLN 94 HE22 0.17 0.00 -0.14 -0.04 7.69 7.69 2b3qA1 GLU 95 H 0.06 0.76 0.41 -0.55 8.60 9.29 2b3qA1 GLU 95 HA 0.07 0.31 1.13 -0.75 4.29 5.04 2b3qA1 GLU 95 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2b3qA1 GLU 95 HB3 0.04 0.01 0.13 -0.04 1.99 2.13 2b3qA1 GLU 95 HG2 0.06 0.01 0.14 -0.04 2.34 2.50 2b3qA1 GLU 95 HG3 0.07 -0.07 -0.31 -0.04 2.34 1.99 2b3qA1 ARG 96 H 0.06 0.65 0.44 -0.55 8.46 9.05 2b3qA1 ARG 96 HA -0.01 0.43 0.96 -0.75 4.34 4.96 2b3qA1 ARG 96 HB2 0.08 -0.07 -0.12 -0.04 1.90 1.75 2b3qA1 ARG 96 HB3 0.02 -0.06 -0.17 -0.04 1.80 1.55 2b3qA1 ARG 96 HG2 0.03 0.13 0.03 -0.04 1.67 1.83 2b3qA1 ARG 96 HG3 0.11 -0.01 -0.41 -0.04 1.67 1.32 2b3qA1 ARG 96 HD2 0.23 -0.04 -0.26 -0.04 3.22 3.12 2b3qA1 ARG 96 HD3 0.14 -0.07 -0.25 -0.04 3.22 3.00 2b3qA1 THR 97 H 0.03 0.44 0.24 -0.55 8.28 8.44 2b3qA1 THR 97 HA 0.05 0.31 1.07 -0.75 4.39 5.07 2b3qA1 THR 97 HB 0.13 -0.04 0.27 -0.04 4.32 4.64 2b3qA1 THR 97 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2b3qA1 ILE 98 H -0.00 0.72 0.27 -0.55 8.25 8.70 2b3qA1 ILE 98 HA -0.45 0.42 1.10 -0.75 4.18 4.50 2b3qA1 ILE 98 HB -0.09 -0.16 0.23 -0.04 1.89 1.83 2b3qA1 ILE 98 HG12 -0.81 0.04 -0.14 -0.04 1.49 0.54 2b3qA1 ILE 98 HG13 -0.10 -0.04 -0.26 -0.04 1.21 0.76 2b3qA1 ILE 98 HG23 -0.94 0.01 -0.21 -0.04 0.93 -0.25 2b3qA1 ILE 98 HD13 0.16 0.00 -0.16 -0.04 0.88 0.85 2b3qA1 SER 99 H -0.29 0.76 0.23 -0.55 8.46 8.60 2b3qA1 SER 99 HA -0.13 0.14 0.86 -0.75 4.49 4.60 2b3qA1 SER 99 HB2 -0.13 -0.07 0.18 -0.04 3.95 3.89 2b3qA1 SER 99 HB3 -0.10 0.03 -0.07 -0.04 3.93 3.76 2b3qA1 PHE 100 H 0.06 0.56 0.28 -0.55 8.34 8.68 2b3qA1 PHE 100 HA -0.03 0.17 0.78 -0.75 4.62 4.78 2b3qA1 PHE 100 HB2 -0.06 0.11 0.07 -0.04 3.15 3.23 2b3qA1 PHE 100 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.99 2b3qA1 PHE 100 HD2 -0.03 0.11 -0.11 -0.04 7.28 7.20 2b3qA1 PHE 100 HE2 -0.73 -0.01 -0.13 -0.04 7.38 6.47 2b3qA1 PHE 100 HZ -0.24 0.13 -0.07 -0.04 7.32 7.10 2b3qA1 LYS 101 H 0.04 0.47 0.30 -0.55 8.42 8.68 2b3qA1 LYS 101 HA -0.01 -0.01 0.42 -0.75 4.32 3.97 2b3qA1 LYS 101 HB2 0.00 0.00 0.17 -0.04 1.87 2.00 2b3qA1 LYS 101 HB3 0.04 -0.06 0.26 -0.04 1.79 1.98 2b3qA1 LYS 101 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2b3qA1 LYS 101 HG3 0.01 0.04 -0.21 -0.04 1.46 1.26 2b3qA1 LYS 101 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.69 2b3qA1 LYS 101 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.67 2b3qA1 LYS 101 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2b3qA1 LYS 101 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 2b3qA1 ASP 102 H -0.01 0.12 0.24 -0.55 8.40 8.20 2b3qA1 ASP 102 HA -0.01 0.01 0.39 -0.75 4.63 4.27 2b3qA1 ASP 102 HB2 0.02 0.19 0.02 -0.04 2.71 2.90 2b3qA1 ASP 102 HB3 0.01 -0.03 0.26 -0.04 2.70 2.89 2b3qA1 ASP 103 H -0.02 0.47 -0.03 -0.55 8.40 8.27 2b3qA1 ASP 103 HA -0.05 0.04 0.66 -0.75 4.63 4.52 2b3qA1 ASP 103 HB2 0.04 0.10 -0.38 -0.04 2.71 2.44 2b3qA1 ASP 103 HB3 0.05 0.09 -0.02 -0.04 2.70 2.78 2b3qA1 GLY 104 H -0.49 -0.17 0.17 -0.55 8.43 7.40 2b3qA1 GLY 104 HA2 -0.57 0.20 0.42 -0.51 4.01 3.54 2b3qA1 GLY 104 HA3 -2.30 -0.07 0.20 -0.51 4.01 1.33 2b3qA1 ASN 105 H -0.51 0.37 0.36 -0.55 8.53 8.21 2b3qA1 ASN 105 HA 0.09 0.16 1.10 -0.75 4.76 5.36 2b3qA1 ASN 105 HB2 -0.01 0.11 0.00 -0.04 2.88 2.94 2b3qA1 ASN 105 HB3 -0.09 0.00 -0.12 -0.04 2.79 2.54 2b3qA1 ASN 105 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 2b3qA1 ASN 105 HD22 -0.10 0.04 -0.05 -0.04 7.74 7.60 2b3qA1 TYR 106 H 0.18 0.78 0.46 -0.55 8.29 9.16 2b3qA1 TYR 106 HA 0.22 0.25 1.03 -0.75 4.56 5.31 2b3qA1 TYR 106 HB2 0.13 -0.06 0.12 -0.04 3.06 3.21 2b3qA1 TYR 106 HB3 0.14 0.02 -0.09 -0.04 2.98 3.01 2b3qA1 TYR 106 HD2 0.34 0.05 -0.20 -0.04 7.15 7.31 2b3qA1 TYR 106 HE2 -0.14 0.06 -0.21 -0.04 6.85 6.52 2b3qA1 LYS 107 H 0.18 0.46 0.34 -0.55 8.42 8.84 2b3qA1 LYS 107 HA 0.10 0.32 1.06 -0.75 4.32 5.05 2b3qA1 LYS 107 HB2 0.09 0.01 0.23 -0.04 1.87 2.16 2b3qA1 LYS 107 HB3 0.06 0.03 0.09 -0.04 1.79 1.93 2b3qA1 LYS 107 HG2 0.07 0.07 0.14 -0.04 1.46 1.70 2b3qA1 LYS 107 HG3 0.08 -0.05 -0.21 -0.04 1.46 1.24 2b3qA1 LYS 107 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2b3qA1 LYS 107 HD3 0.05 0.03 -0.00 -0.04 1.68 1.72 2b3qA1 LYS 107 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2b3qA1 LYS 107 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2b3qA1 THR 108 H 0.08 0.66 0.37 -0.55 8.28 8.84 2b3qA1 THR 108 HA 0.04 0.37 1.25 -0.75 4.39 5.29 2b3qA1 THR 108 HB 0.06 0.07 -0.01 -0.04 4.32 4.40 2b3qA1 THR 108 HG23 0.07 -0.04 -0.21 -0.04 1.22 1.01 2b3qA1 ARG 109 H 0.04 0.50 0.39 -0.55 8.46 8.83 2b3qA1 ARG 109 HA 0.06 0.20 0.91 -0.75 4.34 4.76 2b3qA1 ARG 109 HB2 0.04 -0.01 -0.02 -0.04 1.90 1.87 2b3qA1 ARG 109 HB3 0.03 -0.04 0.19 -0.04 1.80 1.95 2b3qA1 ARG 109 HG2 0.05 0.08 -0.15 -0.04 1.67 1.61 2b3qA1 ARG 109 HG3 0.05 -0.00 0.01 -0.04 1.67 1.69 2b3qA1 ARG 109 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 2b3qA1 ARG 109 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2b3qA1 ALA 110 H 0.08 0.65 0.41 -0.55 8.40 9.00 2b3qA1 ALA 110 HA 0.04 0.38 1.17 -0.75 4.34 5.17 2b3qA1 ALA 110 HB3 0.08 -0.03 -0.06 -0.04 1.41 1.36 2b3qA1 GLU 111 H 0.03 0.53 0.39 -0.55 8.60 9.00 2b3qA1 GLU 111 HA 0.01 0.25 1.01 -0.75 4.29 4.81 2b3qA1 GLU 111 HB2 0.00 -0.05 0.16 -0.04 2.09 2.15 2b3qA1 GLU 111 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 2b3qA1 GLU 111 HG2 0.03 0.03 -0.19 -0.04 2.34 2.18 2b3qA1 GLU 111 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 2b3qA1 VAL 112 H -0.21 0.63 0.31 -0.55 8.24 8.42 2b3qA1 VAL 112 HA -0.11 0.36 1.11 -0.75 4.13 4.74 2b3qA1 VAL 112 HB -1.11 -0.08 0.18 -0.04 2.12 1.06 2b3qA1 VAL 112 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.64 2b3qA1 VAL 112 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.78 2b3qA1 LYS 113 H -0.10 0.74 0.35 -0.55 8.42 8.86 2b3qA1 LYS 113 HA -0.04 0.03 0.33 -0.75 4.32 3.89 2b3qA1 LYS 113 HB2 0.03 0.16 0.06 -0.04 1.87 2.08 2b3qA1 LYS 113 HB3 -0.04 0.10 -0.13 -0.04 1.79 1.68 2b3qA1 LYS 113 HG2 -0.03 -0.08 -0.19 -0.04 1.46 1.11 2b3qA1 LYS 113 HG3 0.00 0.01 -0.38 -0.04 1.46 1.06 2b3qA1 LYS 113 HD2 0.02 0.07 0.00 -0.04 1.69 1.73 2b3qA1 LYS 113 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 2b3qA1 LYS 113 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 2b3qA1 LYS 113 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2b3qA1 PHE 114 H 0.22 0.47 0.21 -0.55 8.34 8.69 2b3qA1 PHE 114 HA -0.02 0.16 0.71 -0.75 4.62 4.72 2b3qA1 PHE 114 HB2 -0.04 0.04 0.20 -0.04 3.15 3.31 2b3qA1 PHE 114 HB3 -0.04 0.06 -0.11 -0.04 3.06 2.92 2b3qA1 PHE 114 HD2 -0.05 -0.04 -0.22 -0.04 7.28 6.93 2b3qA1 PHE 114 HE2 -0.21 0.06 -0.14 -0.04 7.38 7.04 2b3qA1 PHE 114 HZ -0.87 0.11 -0.10 -0.04 7.32 6.42 2b3qA1 GLU 115 H 0.04 0.80 0.17 -0.55 8.60 9.07 2b3qA1 GLU 115 HA 0.05 0.11 0.75 -0.75 4.29 4.45 2b3qA1 GLU 115 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 2b3qA1 GLU 115 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 2b3qA1 GLU 115 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2b3qA1 GLU 115 HG3 0.00 0.05 -0.30 -0.04 2.34 2.05 2b3qA1 GLY 116 H 0.08 0.27 -0.06 -0.55 8.43 8.17 2b3qA1 GLY 116 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 2b3qA1 GLY 116 HA3 0.05 0.08 0.79 -0.51 4.01 4.41 2b3qA1 ASP 117 H 0.07 0.17 0.16 -0.55 8.40 8.26 2b3qA1 ASP 117 HA 0.14 0.23 0.81 -0.75 4.63 5.05 2b3qA1 ASP 117 HB2 0.04 -0.04 0.11 -0.04 2.71 2.77 2b3qA1 ASP 117 HB3 0.06 0.05 0.19 -0.04 2.70 2.95 2b3qA1 THR 118 H 0.11 0.13 -0.26 -0.55 8.28 7.70 2b3qA1 THR 118 HA 0.01 0.32 0.90 -0.75 4.39 4.86 2b3qA1 THR 118 HB -0.02 0.07 -0.19 -0.04 4.32 4.13 2b3qA1 THR 118 HG23 0.01 -0.04 -0.06 -0.04 1.22 1.09 2b3qA1 LEU 119 H -0.17 0.60 0.23 -0.55 8.37 8.49 2b3qA1 LEU 119 HA -0.75 0.05 0.46 -0.75 4.35 3.36 2b3qA1 LEU 119 HB2 -0.60 0.01 -0.03 -0.04 1.64 0.99 2b3qA1 LEU 119 HB3 0.07 0.01 0.10 -0.04 1.64 1.77 2b3qA1 LEU 119 HG -0.13 0.10 -0.37 -0.04 1.64 1.20 2b3qA1 LEU 119 HD13 -0.36 -0.02 -0.26 -0.04 0.93 0.25 2b3qA1 LEU 119 HD23 0.17 -0.02 -0.19 -0.04 0.89 0.81 2b3qA1 VAL 120 H -0.16 1.02 0.47 -0.55 8.24 9.01 2b3qA1 VAL 120 HA -0.03 0.25 1.14 -0.75 4.13 4.74 2b3qA1 VAL 120 HB -0.03 0.03 0.10 -0.04 2.12 2.17 2b3qA1 VAL 120 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.73 2b3qA1 VAL 120 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 2b3qA1 ASN 121 H 0.02 0.62 0.34 -0.55 8.53 8.96 2b3qA1 ASN 121 HA 0.01 0.28 1.02 -0.75 4.76 5.32 2b3qA1 ASN 121 HB2 0.07 -0.02 -0.12 -0.04 2.88 2.77 2b3qA1 ASN 121 HB3 0.09 -0.01 0.18 -0.04 2.79 3.01 2b3qA1 ASN 121 HD21 0.10 0.13 -0.03 -0.04 7.03 7.19 2b3qA1 ASN 121 HD22 0.12 0.12 -0.17 -0.04 7.74 7.77 2b3qA1 ARG 122 H 0.01 0.61 0.30 -0.55 8.46 8.84 2b3qA1 ARG 122 HA 0.03 0.20 1.06 -0.75 4.34 4.88 2b3qA1 ARG 122 HB2 0.01 -0.02 0.24 -0.04 1.90 2.09 2b3qA1 ARG 122 HB3 0.01 0.01 0.06 -0.04 1.80 1.83 2b3qA1 ARG 122 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.61 2b3qA1 ARG 122 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.47 2b3qA1 ARG 122 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2b3qA1 ARG 122 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2b3qA1 ILE 123 H 0.02 0.77 0.50 -0.55 8.25 8.99 2b3qA1 ILE 123 HA 0.02 0.33 1.36 -0.75 4.18 5.15 2b3qA1 ILE 123 HB 0.01 -0.11 -0.02 -0.04 1.89 1.73 2b3qA1 ILE 123 HG12 0.06 0.10 -0.21 -0.04 1.49 1.40 2b3qA1 ILE 123 HG13 0.05 -0.04 -0.58 -0.04 1.21 0.61 2b3qA1 ILE 123 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.68 2b3qA1 ILE 123 HD13 0.07 0.03 -0.18 -0.04 0.88 0.76 2b3qA1 GLU 124 H 0.01 0.55 0.39 -0.55 8.60 9.00 2b3qA1 GLU 124 HA -0.06 0.15 0.95 -0.75 4.29 4.58 2b3qA1 GLU 124 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 2b3qA1 GLU 124 HB3 0.00 0.06 0.29 -0.04 1.99 2.30 2b3qA1 GLU 124 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.12 2b3qA1 GLU 124 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 2b3qA1 LEU 125 H -0.12 0.66 0.41 -0.55 8.37 8.77 2b3qA1 LEU 125 HA -0.03 0.33 1.12 -0.75 4.35 5.02 2b3qA1 LEU 125 HB2 -0.07 0.01 -0.20 -0.04 1.64 1.33 2b3qA1 LEU 125 HB3 -0.16 -0.04 0.01 -0.04 1.64 1.41 2b3qA1 LEU 125 HG -0.13 -0.00 -0.12 -0.04 1.64 1.34 2b3qA1 LEU 125 HD13 -0.32 -0.00 -0.20 -0.04 0.93 0.37 2b3qA1 LEU 125 HD23 -0.30 -0.01 -0.54 -0.04 0.89 -0.00 2b3qA1 LYS 126 H 0.01 0.48 0.33 -0.55 8.42 8.69 2b3qA1 LYS 126 HA 0.01 0.25 1.05 -0.75 4.32 4.88 2b3qA1 LYS 126 HB2 0.01 0.02 -0.06 -0.04 1.87 1.80 2b3qA1 LYS 126 HB3 0.05 0.01 0.21 -0.04 1.79 2.02 2b3qA1 LYS 126 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 2b3qA1 LYS 126 HG3 0.07 -0.03 -0.16 -0.04 1.46 1.30 2b3qA1 LYS 126 HD2 0.03 0.10 0.13 -0.04 1.69 1.91 2b3qA1 LYS 126 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2b3qA1 LYS 126 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 2b3qA1 LYS 126 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 2b3qA1 GLY 127 H 0.11 0.89 0.51 -0.55 8.43 9.39 2b3qA1 GLY 127 HA2 0.50 0.40 1.20 -0.51 4.01 5.60 2b3qA1 GLY 127 HA3 0.41 -0.07 0.37 -0.51 4.01 4.21 2b3qA1 ILE 128 H 0.29 0.56 0.39 -0.55 8.25 8.94 2b3qA1 ILE 128 HA 0.22 0.09 1.08 -0.75 4.18 4.81 2b3qA1 ILE 128 HB 0.05 -0.05 0.13 -0.04 1.89 1.99 2b3qA1 ILE 128 HG12 0.08 0.08 0.04 -0.04 1.49 1.64 2b3qA1 ILE 128 HG13 -0.01 -0.01 -0.17 -0.04 1.21 0.98 2b3qA1 ILE 128 HG23 0.09 0.01 -0.21 -0.04 0.93 0.77 2b3qA1 ILE 128 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2b3qA1 ASP 129 H 0.06 0.18 0.20 -0.55 8.40 8.29 2b3qA1 ASP 129 HA 0.01 0.08 0.34 -0.75 4.63 4.30 2b3qA1 ASP 129 HB2 -0.13 0.12 0.01 -0.04 2.71 2.67 2b3qA1 ASP 129 HB3 -0.07 0.03 0.16 -0.04 2.70 2.79 2b3qA1 PHE 130 H 0.23 0.03 -0.27 -0.55 8.34 7.78 2b3qA1 PHE 130 HA -0.01 -0.04 0.73 -0.75 4.62 4.55 2b3qA1 PHE 130 HB2 0.03 0.03 -0.06 -0.04 3.15 3.10 2b3qA1 PHE 130 HB3 -0.03 0.04 -0.07 -0.04 3.06 2.95 2b3qA1 PHE 130 HD2 -0.04 -0.09 -0.12 -0.04 7.28 6.99 2b3qA1 PHE 130 HE2 -0.21 0.04 -0.10 -0.04 7.38 7.08 2b3qA1 PHE 130 HZ -0.34 0.05 -0.35 -0.04 7.32 6.64 2b3qA1 LYS 131 H 0.12 0.04 0.21 -0.55 8.42 8.24 2b3qA1 LYS 131 HA 0.05 0.16 0.62 -0.75 4.32 4.39 2b3qA1 LYS 131 HB2 0.04 -0.13 0.20 -0.04 1.87 1.95 2b3qA1 LYS 131 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 2b3qA1 LYS 131 HG2 0.01 0.06 0.00 -0.04 1.46 1.50 2b3qA1 LYS 131 HG3 0.01 -0.03 0.14 -0.04 1.46 1.53 2b3qA1 LYS 131 HD2 0.01 0.02 0.16 -0.04 1.69 1.84 2b3qA1 LYS 131 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2b3qA1 LYS 131 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 2b3qA1 LYS 131 HE3 -0.01 0.13 0.01 -0.04 2.99 3.08 2b3qA1 GLU 132 H 0.05 0.21 0.16 -0.55 8.60 8.47 2b3qA1 GLU 132 HA 0.05 0.11 0.33 -0.75 4.29 4.02 2b3qA1 GLU 132 HB2 0.04 0.03 0.13 -0.04 2.09 2.26 2b3qA1 GLU 132 HB3 0.03 -0.04 0.08 -0.04 1.99 2.01 2b3qA1 GLU 132 HG2 0.02 0.04 -0.19 -0.04 2.34 2.17 2b3qA1 GLU 132 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 2b3qA1 ASP 133 H 0.03 -0.02 -0.44 -0.55 8.40 7.42 2b3qA1 ASP 133 HA 0.01 0.32 0.82 -0.75 4.63 5.03 2b3qA1 ASP 133 HB2 0.01 -0.02 -0.14 -0.04 2.71 2.52 2b3qA1 ASP 133 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 2b3qA1 GLY 134 H 0.02 0.41 -0.23 -0.55 8.43 8.09 2b3qA1 GLY 134 HA2 0.02 0.23 0.62 -0.51 4.01 4.36 2b3qA1 GLY 134 HA3 0.03 -0.05 0.38 -0.51 4.01 3.85 2b3qA1 ASN 135 H 0.00 0.20 0.11 -0.55 8.53 8.30 2b3qA1 ASN 135 HA -0.02 0.13 0.28 -0.75 4.76 4.40 2b3qA1 ASN 135 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 2b3qA1 ASN 135 HB3 -0.01 0.02 -0.10 -0.04 2.79 2.66 2b3qA1 ASN 135 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 2b3qA1 ASN 135 HD22 0.05 0.01 -0.04 -0.04 7.74 7.71 2b3qA1 ILE 136 H -0.09 0.01 -0.25 -0.55 8.25 7.38 2b3qA1 ILE 136 HA -0.31 0.14 0.51 -0.75 4.18 3.77 2b3qA1 ILE 136 HB -0.22 -0.13 0.10 -0.04 1.89 1.60 2b3qA1 ILE 136 HG12 -1.03 0.06 -0.07 -0.04 1.49 0.42 2b3qA1 ILE 136 HG13 -0.50 0.04 -0.09 -0.04 1.21 0.62 2b3qA1 ILE 136 HG23 -0.64 0.04 -0.17 -0.04 0.93 0.12 2b3qA1 ILE 136 HD13 -0.11 -0.04 -0.02 -0.04 0.88 0.67 2b3qA1 LEU 137 H -0.11 0.02 -0.03 -0.55 8.37 7.70 2b3qA1 LEU 137 HA -0.14 0.21 0.43 -0.75 4.35 4.09 2b3qA1 LEU 137 HB2 -0.00 0.12 0.01 -0.04 1.64 1.72 2b3qA1 LEU 137 HB3 -0.02 0.12 0.05 -0.04 1.64 1.74 2b3qA1 LEU 137 HG -0.09 -0.21 -0.08 -0.04 1.64 1.23 2b3qA1 LEU 137 HD13 0.09 -0.01 -0.36 -0.04 0.93 0.62 2b3qA1 LEU 137 HD23 -0.16 0.02 -0.09 -0.04 0.89 0.62 2b3qA1 GLY 138 H -0.03 0.19 -0.55 -0.55 8.43 7.49 2b3qA1 GLY 138 HA2 0.04 0.14 0.52 -0.51 4.01 4.20 2b3qA1 GLY 138 HA3 0.02 0.03 0.12 -0.51 4.01 3.67 2b3qA1 HIS 139 H -0.07 0.32 -0.74 -0.55 8.41 7.37 2b3qA1 HIS 139 HA -0.07 -0.00 0.36 -0.75 4.63 4.16 2b3qA1 HIS 139 HB2 -0.05 0.10 -0.23 -0.04 3.26 3.03 2b3qA1 HIS 139 HB3 -0.04 -0.07 0.17 -0.04 3.20 3.23 2b3qA1 HIS 139 HD2 -0.12 0.23 -0.26 -0.04 6.97 6.77 2b3qA1 HIS 139 HE1 -0.22 0.13 -0.57 -0.04 7.75 7.04 2b3qA1 LYS 140 H -0.03 0.57 0.03 -0.55 8.42 8.44 2b3qA1 LYS 140 HA 0.03 0.24 0.77 -0.75 4.32 4.61 2b3qA1 LYS 140 HB2 0.00 -0.12 0.03 -0.04 1.87 1.74 2b3qA1 LYS 140 HB3 0.02 -0.12 0.11 -0.04 1.79 1.75 2b3qA1 LYS 140 HG2 0.02 0.13 -0.21 -0.04 1.46 1.36 2b3qA1 LYS 140 HG3 0.01 0.02 -0.42 -0.04 1.46 1.03 2b3qA1 LYS 140 HD2 0.01 -0.14 -0.24 -0.04 1.69 1.29 2b3qA1 LYS 140 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.51 2b3qA1 LYS 140 HE2 0.01 0.04 -0.09 -0.04 2.99 2.91 2b3qA1 LYS 140 HE3 0.01 0.08 -0.25 -0.04 2.99 2.79 2b3qA1 LEU 141 H -0.02 0.12 -0.17 -0.55 8.37 7.74 2b3qA1 LEU 141 HA 0.03 0.07 0.68 -0.75 4.35 4.38 2b3qA1 LEU 141 HB2 -0.06 -0.06 0.05 -0.04 1.64 1.53 2b3qA1 LEU 141 HB3 0.01 0.20 -0.07 -0.04 1.64 1.73 2b3qA1 LEU 141 HG 0.01 0.06 -0.15 -0.04 1.64 1.52 2b3qA1 LEU 141 HD13 -0.10 -0.03 -0.21 -0.04 0.93 0.55 2b3qA1 LEU 141 HD23 -0.31 -0.00 -0.12 -0.04 0.89 0.42 2b3qA1 GLU 142 H 0.07 0.57 0.24 -0.55 8.60 8.94 2b3qA1 GLU 142 HA 0.10 0.11 0.53 -0.75 4.29 4.27 2b3qA1 GLU 142 HB2 0.07 0.01 -0.07 -0.04 2.09 2.07 2b3qA1 GLU 142 HB3 0.09 -0.01 -0.06 -0.04 1.99 1.97 2b3qA1 GLU 142 HG2 0.06 0.02 -0.11 -0.04 2.34 2.27 2b3qA1 GLU 142 HG3 0.05 -0.08 -0.48 -0.04 2.34 1.79 2b3qA1 TYR 143 H 0.21 0.15 0.06 -0.55 8.29 8.16 2b3qA1 TYR 143 HA 0.10 0.12 0.70 -0.75 4.56 4.72 2b3qA1 TYR 143 HB2 0.06 0.02 0.09 -0.04 3.06 3.19 2b3qA1 TYR 143 HB3 0.04 -0.00 0.23 -0.04 2.98 3.20 2b3qA1 TYR 143 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.15 2b3qA1 TYR 143 HE2 -0.10 -0.05 -0.17 -0.04 6.85 6.49 2b3qA1 ASN 144 H 0.05 0.52 0.03 -0.55 8.53 8.59 2b3qA1 ASN 144 HA -0.06 0.08 0.51 -0.75 4.76 4.54 2b3qA1 ASN 144 HB2 0.05 0.00 0.15 -0.04 2.88 3.04 2b3qA1 ASN 144 HB3 0.05 0.14 -0.05 -0.04 2.79 2.88 2b3qA1 ASN 144 HD21 0.05 -0.03 -0.15 -0.04 7.03 6.86 2b3qA1 ASN 144 HD22 0.05 0.05 -0.12 -0.04 7.74 7.68 2b3qA1 TYR 145 H 0.12 0.33 0.26 -0.55 8.29 8.45 2b3qA1 TYR 145 HA 0.10 0.11 0.78 -0.75 4.56 4.80 2b3qA1 TYR 145 HB2 -0.01 -0.11 -0.32 -0.04 3.06 2.58 2b3qA1 TYR 145 HB3 0.04 0.19 -0.09 -0.04 2.98 3.08 2b3qA1 TYR 145 HD2 0.11 0.12 0.01 -0.04 7.15 7.35 2b3qA1 TYR 145 HE2 0.16 0.13 -0.03 -0.04 6.85 7.07 2b3qA1 ASN 146 H -0.22 0.14 0.19 -0.55 8.53 8.10 2b3qA1 ASN 146 HA -0.01 0.21 1.01 -0.75 4.76 5.22 2b3qA1 ASN 146 HB2 -0.22 0.02 0.13 -0.04 2.88 2.77 2b3qA1 ASN 146 HB3 -0.23 -0.02 0.22 -0.04 2.79 2.72 2b3qA1 ASN 146 HD21 -0.02 -0.09 -0.08 -0.04 7.03 6.80 2b3qA1 ASN 146 HD22 -0.07 0.38 0.08 -0.04 7.74 8.08 2b3qA1 SER 147 H -0.16 0.10 0.23 -0.55 8.46 8.08 2b3qA1 SER 147 HA 0.04 0.26 0.88 -0.75 4.49 4.91 2b3qA1 SER 147 HB2 -0.10 -0.07 0.15 -0.04 3.95 3.90 2b3qA1 SER 147 HB3 -0.03 0.06 0.07 -0.04 3.93 3.99 2b3qA1 HIS 148 H 0.08 0.58 0.37 -0.55 8.41 8.89 2b3qA1 HIS 148 HA -0.03 0.11 0.80 -0.75 4.63 4.75 2b3qA1 HIS 148 HB2 -0.04 -0.01 -0.10 -0.04 3.26 3.07 2b3qA1 HIS 148 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 2b3qA1 HIS 148 HD2 -0.03 0.22 0.16 -0.04 6.97 7.28 2b3qA1 HIS 148 HE1 -0.42 -0.11 -0.03 -0.04 7.75 7.15 2b3qA1 ASN 149 H 0.01 0.16 0.20 -0.55 8.53 8.36 2b3qA1 ASN 149 HA -0.14 0.30 0.94 -0.75 4.76 5.11 2b3qA1 ASN 149 HB2 -0.27 -0.02 0.14 -0.04 2.88 2.69 2b3qA1 ASN 149 HB3 -0.97 0.00 -0.09 -0.04 2.79 1.70 2b3qA1 ASN 149 HD21 -0.20 0.02 -0.05 -0.04 7.03 6.75 2b3qA1 ASN 149 HD22 -0.23 -0.00 -0.02 -0.04 7.74 7.46 2b3qA1 VAL 150 H -0.23 0.53 0.26 -0.55 8.24 8.25 2b3qA1 VAL 150 HA -0.34 0.17 0.84 -0.75 4.13 4.04 2b3qA1 VAL 150 HB -0.28 -0.09 0.21 -0.04 2.12 1.93 2b3qA1 VAL 150 HG13 -0.49 0.01 -0.18 -0.04 0.97 0.28 2b3qA1 VAL 150 HG23 -0.69 0.05 -0.14 -0.04 0.95 0.13 2b3qA1 TYR 151 H 0.16 0.40 0.23 -0.55 8.29 8.53 2b3qA1 TYR 151 HA 0.04 0.15 0.83 -0.75 4.56 4.82 2b3qA1 TYR 151 HB2 0.06 0.08 0.28 -0.04 3.06 3.45 2b3qA1 TYR 151 HB3 0.04 0.02 0.01 -0.04 2.98 3.01 2b3qA1 TYR 151 HD2 0.04 0.11 0.04 -0.04 7.15 7.30 2b3qA1 TYR 151 HE2 -0.13 -0.01 -0.02 -0.04 6.85 6.64 2b3qA1 ILE 152 H -0.05 0.82 0.56 -0.55 8.25 9.03 2b3qA1 ILE 152 HA 0.05 0.32 0.98 -0.75 4.18 4.77 2b3qA1 ILE 152 HB -0.34 0.00 0.09 -0.04 1.89 1.61 2b3qA1 ILE 152 HG12 0.07 0.02 -0.15 -0.04 1.49 1.39 2b3qA1 ILE 152 HG13 -0.08 0.05 -0.18 -0.04 1.21 0.96 2b3qA1 ILE 152 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.80 2b3qA1 ILE 152 HD13 0.19 -0.02 -0.10 -0.04 0.88 0.91 2b3qA1 THR 153 H 0.03 0.57 0.35 -0.55 8.28 8.68 2b3qA1 THR 153 HA 0.07 0.08 0.70 -0.75 4.39 4.49 2b3qA1 THR 153 HB 0.04 0.05 0.06 -0.04 4.32 4.43 2b3qA1 THR 153 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.07 2b3qA1 ALA 154 H 0.03 0.12 0.08 -0.55 8.40 8.09 2b3qA1 ALA 154 HA -0.08 0.16 0.58 -0.75 4.34 4.25 2b3qA1 ALA 154 HB3 0.00 0.06 0.05 -0.04 1.41 1.49 2b3qA1 ASP 155 H -0.09 0.68 0.13 -0.55 8.40 8.56 2b3qA1 ASP 155 HA -0.02 0.11 0.68 -0.75 4.63 4.64 2b3qA1 ASP 155 HB2 -0.06 0.05 -0.31 -0.04 2.71 2.34 2b3qA1 ASP 155 HB3 -0.09 -0.01 -0.19 -0.04 2.70 2.36 2b3qA1 LYS 156 H -0.01 0.20 -0.07 -0.55 8.42 7.98 2b3qA1 LYS 156 HA -0.01 0.13 0.34 -0.75 4.32 4.01 2b3qA1 LYS 156 HB2 -0.00 -0.07 0.11 -0.04 1.87 1.87 2b3qA1 LYS 156 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.81 2b3qA1 LYS 156 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 2b3qA1 LYS 156 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2b3qA1 LYS 156 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2b3qA1 LYS 156 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 2b3qA1 LYS 156 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2b3qA1 LYS 156 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2b3qA1 GLN 157 H -0.00 0.05 -0.16 -0.55 8.47 7.81 2b3qA1 GLN 157 HA 0.00 0.08 0.35 -0.75 4.36 4.05 2b3qA1 GLN 157 HB2 0.01 -0.07 0.05 -0.04 2.15 2.09 2b3qA1 GLN 157 HB3 0.01 0.07 -0.04 -0.04 2.02 2.01 2b3qA1 GLN 157 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 2b3qA1 GLN 157 HG3 0.00 -0.07 0.05 -0.04 2.39 2.33 2b3qA1 GLN 157 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 2b3qA1 GLN 157 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2b3qA1 LYS 158 H -0.01 0.05 -0.21 -0.55 8.42 7.70 2b3qA1 LYS 158 HA 0.01 0.11 0.46 -0.75 4.32 4.14 2b3qA1 LYS 158 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.79 2b3qA1 LYS 158 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 2b3qA1 LYS 158 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 2b3qA1 LYS 158 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 2b3qA1 LYS 158 HD2 0.02 0.02 -0.09 -0.04 1.69 1.59 2b3qA1 LYS 158 HD3 0.01 -0.14 -0.06 -0.04 1.68 1.45 2b3qA1 LYS 158 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.91 2b3qA1 LYS 158 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2b3qA1 ASN 159 H -0.01 0.24 -0.67 -0.55 8.53 7.54 2b3qA1 ASN 159 HA 0.00 -0.01 0.29 -0.75 4.76 4.29 2b3qA1 ASN 159 HB2 0.02 -0.00 -0.03 -0.04 2.88 2.83 2b3qA1 ASN 159 HB3 0.03 0.19 -0.14 -0.04 2.79 2.84 2b3qA1 ASN 159 HD21 0.05 -0.09 0.07 -0.04 7.03 7.02 2b3qA1 ASN 159 HD22 0.03 -0.02 0.06 -0.04 7.74 7.78 2b3qA1 GLY 160 H -0.09 0.23 -0.25 -0.55 8.43 7.77 2b3qA1 GLY 160 HA2 -0.36 0.09 0.62 -0.51 4.01 3.85 2b3qA1 GLY 160 HA3 -0.26 0.40 0.49 -0.51 4.01 4.13 2b3qA1 ILE 161 H -0.53 0.52 0.34 -0.55 8.25 8.03 2b3qA1 ILE 161 HA -0.23 0.06 0.89 -0.75 4.18 4.15 2b3qA1 ILE 161 HB -0.24 0.11 0.13 -0.04 1.89 1.85 2b3qA1 ILE 161 HG12 -1.09 -0.00 -0.03 -0.04 1.49 0.32 2b3qA1 ILE 161 HG13 -0.34 -0.04 -0.33 -0.04 1.21 0.47 2b3qA1 ILE 161 HG23 -0.66 -0.02 -0.23 -0.04 0.93 -0.01 2b3qA1 ILE 161 HD13 -0.49 -0.01 -0.14 -0.04 0.88 0.20 2b3qA1 LYS 162 H -0.09 0.72 0.37 -0.55 8.42 8.87 2b3qA1 LYS 162 HA -0.12 0.25 0.87 -0.75 4.32 4.57 2b3qA1 LYS 162 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 2b3qA1 LYS 162 HB3 0.05 0.00 0.08 -0.04 1.79 1.88 2b3qA1 LYS 162 HG2 -0.05 0.13 0.13 -0.04 1.46 1.63 2b3qA1 LYS 162 HG3 -0.02 -0.08 -0.22 -0.04 1.46 1.09 2b3qA1 LYS 162 HD2 0.09 -0.02 -0.04 -0.04 1.69 1.69 2b3qA1 LYS 162 HD3 0.27 0.01 0.01 -0.04 1.68 1.93 2b3qA1 LYS 162 HE2 0.05 -0.06 -0.05 -0.04 2.99 2.89 2b3qA1 LYS 162 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.99 2b3qA1 ALA 163 H -0.06 0.55 0.31 -0.55 8.40 8.66 2b3qA1 ALA 163 HA 0.13 0.41 0.82 -0.75 4.34 4.95 2b3qA1 ALA 163 HB3 0.18 -0.02 -0.16 -0.04 1.41 1.37 2b3qA1 ASN 164 H 0.28 0.46 0.31 -0.55 8.53 9.04 2b3qA1 ASN 164 HA 0.15 0.36 1.03 -0.75 4.76 5.55 2b3qA1 ASN 164 HB2 0.16 -0.02 0.14 -0.04 2.88 3.12 2b3qA1 ASN 164 HB3 0.12 -0.01 0.11 -0.04 2.79 2.97 2b3qA1 ASN 164 HD21 0.18 0.01 -0.12 -0.04 7.03 7.06 2b3qA1 ASN 164 HD22 0.14 0.04 -0.12 -0.04 7.74 7.76 2b3qA1 PHE 165 H -0.09 0.59 0.41 -0.55 8.34 8.70 2b3qA1 PHE 165 HA 0.09 0.05 0.52 -0.75 4.62 4.53 2b3qA1 PHE 165 HB2 -0.01 0.01 0.09 -0.04 3.15 3.20 2b3qA1 PHE 165 HB3 0.06 0.17 0.28 -0.04 3.06 3.54 2b3qA1 PHE 165 HD2 -0.13 -0.06 -0.47 -0.04 7.28 6.59 2b3qA1 PHE 165 HE2 -0.26 -0.00 -0.24 -0.04 7.38 6.84 2b3qA1 PHE 165 HZ -0.01 0.05 -0.20 -0.04 7.32 7.11 2b3qA1 LYS 166 H 0.16 0.25 0.20 -0.55 8.42 8.47 2b3qA1 LYS 166 HA -0.06 0.22 0.98 -0.75 4.32 4.70 2b3qA1 LYS 166 HB2 0.04 0.01 0.13 -0.04 1.87 2.00 2b3qA1 LYS 166 HB3 -0.00 0.01 -0.10 -0.04 1.79 1.66 2b3qA1 LYS 166 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.33 2b3qA1 LYS 166 HG3 -0.00 -0.04 -0.22 -0.04 1.46 1.15 2b3qA1 LYS 166 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2b3qA1 LYS 166 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2b3qA1 LYS 166 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2b3qA1 LYS 166 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2b3qA1 ILE 167 H -0.12 0.65 0.24 -0.55 8.25 8.47 2b3qA1 ILE 167 HA -0.60 0.11 0.61 -0.75 4.18 3.54 2b3qA1 ILE 167 HB -0.25 0.02 0.15 -0.04 1.89 1.77 2b3qA1 ILE 167 HG12 -0.63 0.02 -0.10 -0.04 1.49 0.73 2b3qA1 ILE 167 HG13 -0.25 -0.01 -0.09 -0.04 1.21 0.81 2b3qA1 ILE 167 HG23 -0.80 -0.00 -0.26 -0.04 0.93 -0.17 2b3qA1 ILE 167 HD13 -0.62 0.02 -0.15 -0.04 0.88 0.09 2b3qA1 ARG 168 H 0.43 0.21 0.11 -0.55 8.46 8.66 2b3qA1 ARG 168 HA -0.04 0.13 0.70 -0.75 4.34 4.38 2b3qA1 ARG 168 HB2 0.02 -0.01 0.16 -0.04 1.90 2.03 2b3qA1 ARG 168 HB3 -0.01 0.00 -0.07 -0.04 1.80 1.69 2b3qA1 ARG 168 HG2 0.02 -0.01 -0.16 -0.04 1.67 1.48 2b3qA1 ARG 168 HG3 0.11 0.07 -0.04 -0.04 1.67 1.77 2b3qA1 ARG 168 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2b3qA1 ARG 168 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2b3qA1 HIS 169 H 0.01 0.77 0.17 -0.55 8.41 8.81 2b3qA1 HIS 169 HA -0.04 0.12 0.76 -0.75 4.63 4.72 2b3qA1 HIS 169 HB2 0.08 0.17 0.17 -0.04 3.26 3.64 2b3qA1 HIS 169 HB3 0.06 -0.01 -0.06 -0.04 3.20 3.14 2b3qA1 HIS 169 HD2 -0.03 0.08 -0.08 -0.04 6.97 6.89 2b3qA1 HIS 169 HE1 0.31 -0.00 -0.15 -0.04 7.75 7.86 2b3qA1 ASN 170 H 0.07 0.20 0.07 -0.55 8.53 8.33 2b3qA1 ASN 170 HA 0.05 0.11 0.50 -0.75 4.76 4.67 2b3qA1 ASN 170 HB2 0.05 -0.04 0.05 -0.04 2.88 2.90 2b3qA1 ASN 170 HB3 0.04 0.09 -0.06 -0.04 2.79 2.82 2b3qA1 ASN 170 HD21 0.00 0.00 -0.05 -0.04 7.03 6.94 2b3qA1 ASN 170 HD22 0.02 -0.00 -0.06 -0.04 7.74 7.66 2b3qA1 ILE 171 H 0.04 0.69 0.28 -0.55 8.25 8.71 2b3qA1 ILE 171 HA 0.04 0.21 0.80 -0.75 4.18 4.48 2b3qA1 ILE 171 HB 0.03 -0.07 -0.03 -0.04 1.89 1.78 2b3qA1 ILE 171 HG12 0.05 0.01 -0.23 -0.04 1.49 1.29 2b3qA1 ILE 171 HG13 0.04 -0.03 -0.21 -0.04 1.21 0.97 2b3qA1 ILE 171 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.87 2b3qA1 ILE 171 HD13 0.05 0.01 -0.23 -0.04 0.88 0.67 2b3qA1 GLU 172 H 0.03 0.66 0.23 -0.55 8.60 8.98 2b3qA1 GLU 172 HA 0.04 0.06 0.29 -0.75 4.29 3.92 2b3qA1 GLU 172 HB2 0.03 -0.00 0.08 -0.04 2.09 2.16 2b3qA1 GLU 172 HB3 0.04 0.07 0.01 -0.04 1.99 2.06 2b3qA1 GLU 172 HG2 0.03 0.04 0.13 -0.04 2.34 2.50 2b3qA1 GLU 172 HG3 0.02 -0.03 -0.19 -0.04 2.34 2.10 2b3qA1 ASP 173 H 0.02 -0.02 -0.56 -0.55 8.40 7.30 2b3qA1 ASP 173 HA 0.02 0.27 0.83 -0.75 4.63 4.99 2b3qA1 ASP 173 HB2 0.01 0.04 0.15 -0.04 2.71 2.88 2b3qA1 ASP 173 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2b3qA1 GLY 174 H 0.02 0.51 -0.18 -0.55 8.43 8.24 2b3qA1 GLY 174 HA2 0.02 0.03 0.31 -0.51 4.01 3.87 2b3qA1 GLY 174 HA3 0.02 0.11 0.53 -0.51 4.01 4.15 2b3qA1 SER 175 H 0.02 -0.08 -0.41 -0.55 8.46 7.45 2b3qA1 SER 175 HA 0.02 0.16 0.53 -0.75 4.49 4.44 2b3qA1 SER 175 HB2 0.02 -0.02 0.09 -0.04 3.95 4.01 2b3qA1 SER 175 HB3 0.02 0.07 0.00 -0.04 3.93 3.98 2b3qA1 VAL 176 H 0.03 0.23 0.13 -0.55 8.24 8.07 2b3qA1 VAL 176 HA 0.05 0.18 0.86 -0.75 4.13 4.46 2b3qA1 VAL 176 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 2b3qA1 VAL 176 HG13 0.02 -0.02 -0.36 -0.04 0.97 0.58 2b3qA1 VAL 176 HG23 0.01 0.02 -0.26 -0.04 0.95 0.68 2b3qA1 GLN 177 H 0.09 0.87 0.23 -0.55 8.47 9.12 2b3qA1 GLN 177 HA 0.08 0.09 0.81 -0.75 4.36 4.58 2b3qA1 GLN 177 HB2 0.09 -0.05 0.00 -0.04 2.15 2.15 2b3qA1 GLN 177 HB3 0.16 0.10 0.12 -0.04 2.02 2.36 2b3qA1 GLN 177 HG2 0.20 -0.08 -0.12 -0.04 2.40 2.36 2b3qA1 GLN 177 HG3 0.31 0.08 -0.43 -0.04 2.39 2.30 2b3qA1 GLN 177 HE21 0.11 0.47 0.09 -0.04 6.97 7.60 2b3qA1 GLN 177 HE22 0.16 0.22 0.17 -0.04 7.69 8.20 2b3qA1 LEU 178 H 0.06 0.15 0.22 -0.55 8.37 8.26 2b3qA1 LEU 178 HA -0.00 0.33 0.78 -0.75 4.35 4.71 2b3qA1 LEU 178 HB2 0.01 -0.06 0.15 -0.04 1.64 1.69 2b3qA1 LEU 178 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 2b3qA1 LEU 178 HG 0.02 0.02 -0.02 -0.04 1.64 1.61 2b3qA1 LEU 178 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 2b3qA1 LEU 178 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 2b3qA1 ALA 179 H -0.08 0.51 0.21 -0.55 8.40 8.49 2b3qA1 ALA 179 HA -0.36 0.21 0.74 -0.75 4.34 4.18 2b3qA1 ALA 179 HB3 -0.27 -0.01 -0.05 -0.04 1.41 1.04 2b3qA1 ASP 180 H -0.19 0.59 0.22 -0.55 8.40 8.48 2b3qA1 ASP 180 HA -0.08 0.04 0.70 -0.75 4.63 4.53 2b3qA1 ASP 180 HB2 -0.09 -0.00 0.18 -0.04 2.71 2.75 2b3qA1 ASP 180 HB3 -0.12 -0.04 0.15 -0.04 2.70 2.66 2b3qA1 HIS 181 H -0.17 0.69 0.53 -0.55 8.41 8.91 2b3qA1 HIS 181 HA -0.26 0.22 1.10 -0.75 4.63 4.94 2b3qA1 HIS 181 HB2 -1.64 0.10 0.18 -0.04 3.26 1.87 2b3qA1 HIS 181 HB3 -0.90 -0.01 -0.14 -0.04 3.20 2.11 2b3qA1 HIS 181 HD2 -0.03 0.03 -0.20 -0.04 6.97 6.72 2b3qA1 HIS 181 HE1 -0.17 -0.05 -0.10 -0.04 7.75 7.39 2b3qA1 TYR 182 H -0.02 0.39 0.30 -0.55 8.29 8.41 2b3qA1 TYR 182 HA -0.03 0.22 1.07 -0.75 4.56 5.07 2b3qA1 TYR 182 HB2 -0.05 -0.02 0.09 -0.04 3.06 3.03 2b3qA1 TYR 182 HB3 -0.05 -0.04 0.27 -0.04 2.98 3.13 2b3qA1 TYR 182 HD2 -0.00 -0.02 0.05 -0.04 7.15 7.14 2b3qA1 TYR 182 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.75 2b3qA1 GLN 183 H -0.19 0.83 0.41 -0.55 8.47 8.97 2b3qA1 GLN 183 HA -0.16 0.37 1.11 -0.75 4.36 4.93 2b3qA1 GLN 183 HB2 0.17 -0.06 -0.13 -0.04 2.15 2.10 2b3qA1 GLN 183 HB3 0.05 -0.12 0.01 -0.04 2.02 1.92 2b3qA1 GLN 183 HG2 0.04 -0.01 -0.15 -0.04 2.40 2.23 2b3qA1 GLN 183 HG3 0.09 0.10 -0.04 -0.04 2.39 2.51 2b3qA1 GLN 183 HE21 0.21 -0.03 -0.17 -0.04 6.97 6.94 2b3qA1 GLN 183 HE22 0.17 0.01 -0.21 -0.04 7.69 7.62 2b3qA1 GLN 184 H -0.11 0.53 0.33 -0.55 8.47 8.68 2b3qA1 GLN 184 HA -0.16 0.21 0.87 -0.75 4.36 4.52 2b3qA1 GLN 184 HB2 -0.28 -0.02 -0.17 -0.04 2.15 1.63 2b3qA1 GLN 184 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.97 2b3qA1 GLN 184 HG2 -0.03 0.05 -0.14 -0.04 2.40 2.24 2b3qA1 GLN 184 HG3 -0.07 0.03 0.08 -0.04 2.39 2.39 2b3qA1 GLN 184 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.89 2b3qA1 GLN 184 HE22 0.02 0.04 -0.08 -0.04 7.69 7.63 2b3qA1 ASN 185 H -0.15 0.67 0.33 -0.55 8.53 8.84 2b3qA1 ASN 185 HA 0.07 0.48 1.15 -0.75 4.76 5.71 2b3qA1 ASN 185 HB2 -0.40 -0.11 0.06 -0.04 2.88 2.40 2b3qA1 ASN 185 HB3 -0.05 0.03 -0.07 -0.04 2.79 2.66 2b3qA1 ASN 185 HD21 0.21 -0.04 -0.14 -0.04 7.03 7.03 2b3qA1 ASN 185 HD22 -0.34 0.03 -0.16 -0.04 7.74 7.23 2b3qA1 THR 186 H 0.19 0.55 0.34 -0.55 8.28 8.81 2b3qA1 THR 186 HA 0.10 0.23 0.84 -0.75 4.39 4.81 2b3qA1 THR 186 HB 0.10 -0.11 0.10 -0.04 4.32 4.36 2b3qA1 THR 186 HG23 0.07 0.14 0.00 -0.04 1.22 1.39 2b3qA1 PRO 187 HA 0.20 0.08 0.64 -0.51 4.44 4.84 2b3qA1 PRO 187 HB2 0.08 0.18 -0.02 -0.04 2.28 2.48 2b3qA1 PRO 187 HB3 0.08 -0.02 0.13 -0.04 2.02 2.16 2b3qA1 PRO 187 HG2 0.11 0.06 0.14 -0.04 2.03 2.30 2b3qA1 PRO 187 HG3 0.22 -0.01 0.15 -0.04 2.03 2.35 2b3qA1 PRO 187 HD2 0.13 0.17 0.24 -0.04 3.68 4.17 2b3qA1 PRO 187 HD3 0.30 0.08 0.26 -0.04 3.65 4.25 2b3qA1 ILE 188 H 0.09 0.70 0.35 -0.55 8.25 8.84 2b3qA1 ILE 188 HA 0.06 0.09 0.63 -0.75 4.18 4.21 2b3qA1 ILE 188 HB 0.04 0.11 -0.15 -0.04 1.89 1.85 2b3qA1 ILE 188 HG12 0.05 -0.04 -0.11 -0.04 1.49 1.34 2b3qA1 ILE 188 HG13 0.08 -0.12 -0.31 -0.04 1.21 0.81 2b3qA1 ILE 188 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.77 2b3qA1 ILE 188 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 2b3qA1 GLY 189 H 0.04 0.07 0.07 -0.55 8.43 8.07 2b3qA1 GLY 189 HA2 0.02 0.09 0.55 -0.51 4.01 4.17 2b3qA1 GLY 189 HA3 0.02 -0.05 0.36 -0.51 4.01 3.83 2b3qA1 ASP 190 H 0.01 0.04 0.17 -0.55 8.40 8.08 2b3qA1 ASP 190 HA 0.02 0.24 0.67 -0.75 4.63 4.81 2b3qA1 ASP 190 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 2b3qA1 ASP 190 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 2b3qA1 GLY 191 H 0.01 -0.11 -0.02 -0.55 8.43 7.76 2b3qA1 GLY 191 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2b3qA1 GLY 191 HA3 -0.00 0.02 0.27 -0.51 4.01 3.80 2b3qA1 PRO 192 HA 0.01 0.07 0.50 -0.51 4.44 4.51 2b3qA1 PRO 192 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 2b3qA1 PRO 192 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2b3qA1 PRO 192 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.09 2b3qA1 PRO 192 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 2b3qA1 PRO 192 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 2b3qA1 PRO 192 HD3 -0.00 0.13 0.23 -0.04 3.65 3.97 2b3qA1 VAL 193 H 0.02 0.14 0.17 -0.55 8.24 8.02 2b3qA1 VAL 193 HA -0.04 0.17 0.66 -0.75 4.13 4.17 2b3qA1 VAL 193 HB -0.02 -0.10 0.04 -0.04 2.12 2.00 2b3qA1 VAL 193 HG13 -0.05 0.06 -0.18 -0.04 0.97 0.76 2b3qA1 VAL 193 HG23 0.19 0.01 -0.10 -0.04 0.95 1.01 2b3qA1 LEU 194 H -0.03 0.14 0.05 -0.55 8.37 7.99 2b3qA1 LEU 194 HA -0.03 0.11 0.69 -0.75 4.35 4.37 2b3qA1 LEU 194 HB2 -0.08 -0.05 -0.18 -0.04 1.64 1.29 2b3qA1 LEU 194 HB3 -0.10 0.18 -0.20 -0.04 1.64 1.48 2b3qA1 LEU 194 HG -0.07 -0.05 -0.13 -0.04 1.64 1.34 2b3qA1 LEU 194 HD13 -0.11 0.00 -0.06 -0.04 0.93 0.72 2b3qA1 LEU 194 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.73 2b3qA1 LEU 195 H -0.02 0.18 0.07 -0.55 8.37 8.05 2b3qA1 LEU 195 HA -0.01 0.16 0.67 -0.75 4.35 4.42 2b3qA1 LEU 195 HB2 -0.01 -0.03 0.17 -0.04 1.64 1.73 2b3qA1 LEU 195 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 2b3qA1 LEU 195 HG 0.01 0.04 -0.10 -0.04 1.64 1.54 2b3qA1 LEU 195 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2b3qA1 LEU 195 HD23 -0.01 0.05 -0.34 -0.04 0.89 0.56 2b3qA1 PRO 196 HA 0.14 0.05 0.33 -0.51 4.44 4.46 2b3qA1 PRO 196 HB2 0.24 0.10 -0.15 -0.04 2.28 2.43 2b3qA1 PRO 196 HB3 0.13 0.18 0.16 -0.04 2.02 2.45 2b3qA1 PRO 196 HG2 0.05 -0.03 -0.12 -0.04 2.03 1.89 2b3qA1 PRO 196 HG3 0.08 0.00 -0.01 -0.04 2.03 2.07 2b3qA1 PRO 196 HD2 -0.05 0.05 0.12 -0.04 3.68 3.76 2b3qA1 PRO 196 HD3 0.02 0.43 0.10 -0.04 3.65 4.16 2b3qA1 ASP 197 H 0.41 0.16 0.14 -0.55 8.40 8.56 2b3qA1 ASP 197 HA 0.11 0.08 0.69 -0.75 4.63 4.76 2b3qA1 ASP 197 HB2 -0.21 -0.03 0.05 -0.04 2.71 2.49 2b3qA1 ASP 197 HB3 -0.02 0.08 0.00 -0.04 2.70 2.72 2b3qA1 ASN 198 H 0.08 0.05 0.13 -0.55 8.53 8.24 2b3qA1 ASN 198 HA 0.16 0.27 0.51 -0.75 4.76 4.94 2b3qA1 ASN 198 HB2 0.08 -0.06 0.23 -0.04 2.88 3.10 2b3qA1 ASN 198 HB3 0.11 0.03 0.17 -0.04 2.79 3.06 2b3qA1 ASN 198 HD21 0.05 -0.02 0.05 -0.04 7.03 7.07 2b3qA1 ASN 198 HD22 0.06 -0.00 0.06 -0.04 7.74 7.81 2b3qA1 HIS 199 H 0.17 0.47 0.48 -0.55 8.41 8.98 2b3qA1 HIS 199 HA 0.08 -0.02 0.14 -0.75 4.63 4.07 2b3qA1 HIS 199 HB2 -0.15 0.11 0.31 -0.04 3.26 3.49 2b3qA1 HIS 199 HB3 -0.10 0.10 0.14 -0.04 3.20 3.30 2b3qA1 HIS 199 HD2 -0.20 -0.05 0.06 -0.04 6.97 6.74 2b3qA1 HIS 199 HE1 0.17 -0.05 -0.03 -0.04 7.75 7.80 2b3qA1 TYR 200 H -0.32 0.74 0.45 -0.55 8.29 8.60 2b3qA1 TYR 200 HA -0.40 0.28 0.86 -0.75 4.56 4.54 2b3qA1 TYR 200 HB2 -0.66 -0.07 -0.22 -0.04 3.06 2.06 2b3qA1 TYR 200 HB3 -0.52 0.01 -0.25 -0.04 2.98 2.19 2b3qA1 TYR 200 HD2 -0.13 0.01 -0.39 -0.04 7.15 6.60 2b3qA1 TYR 200 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.66 2b3qA1 LEU 201 H -0.14 0.44 0.30 -0.55 8.37 8.42 2b3qA1 LEU 201 HA -0.19 0.21 0.91 -0.75 4.35 4.52 2b3qA1 LEU 201 HB2 -0.16 -0.07 0.17 -0.04 1.64 1.54 2b3qA1 LEU 201 HB3 -0.13 0.04 -0.09 -0.04 1.64 1.43 2b3qA1 LEU 201 HG -0.09 0.03 -0.08 -0.04 1.64 1.46 2b3qA1 LEU 201 HD13 -0.14 -0.00 -0.07 -0.04 0.93 0.67 2b3qA1 LEU 201 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.64 2b3qA1 SER 202 H -0.09 0.80 0.29 -0.55 8.46 8.91 2b3qA1 SER 202 HA 0.07 0.04 0.70 -0.75 4.49 4.55 2b3qA1 SER 202 HB2 0.16 -0.06 0.07 -0.04 3.95 4.08 2b3qA1 SER 202 HB3 0.01 0.05 0.24 -0.04 3.93 4.19 2b3qA1 THR 203 H 0.00 0.58 0.40 -0.55 8.28 8.71 2b3qA1 THR 203 HA 0.04 0.44 1.33 -0.75 4.39 5.44 2b3qA1 THR 203 HB -0.00 0.02 -0.03 -0.04 4.32 4.26 2b3qA1 THR 203 HG23 -0.10 0.05 -0.27 -0.04 1.22 0.87 2b3qA1 GLN 204 H 0.09 0.50 0.33 -0.55 8.47 8.84 2b3qA1 GLN 204 HA 0.12 0.12 0.83 -0.75 4.36 4.67 2b3qA1 GLN 204 HB2 0.20 -0.02 0.04 -0.04 2.15 2.33 2b3qA1 GLN 204 HB3 0.12 0.01 -0.03 -0.04 2.02 2.09 2b3qA1 GLN 204 HG2 0.06 -0.00 -0.13 -0.04 2.40 2.29 2b3qA1 GLN 204 HG3 0.09 0.01 -0.41 -0.04 2.39 2.04 2b3qA1 GLN 204 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 2b3qA1 GLN 204 HE22 0.06 0.07 -0.12 -0.04 7.69 7.66 2b3qA1 SER 205 H 0.16 0.30 0.06 -0.55 8.46 8.43 2b3qA1 SER 205 HA -0.03 0.38 0.99 -0.75 4.49 5.07 2b3qA1 SER 205 HB2 -0.03 -0.06 -0.07 -0.04 3.95 3.75 2b3qA1 SER 205 HB3 -0.21 0.02 -0.06 -0.04 3.93 3.63 2b3qA1 ALA 206 H -0.06 0.54 0.27 -0.55 8.40 8.61 2b3qA1 ALA 206 HA 0.02 0.11 0.90 -0.75 4.34 4.62 2b3qA1 ALA 206 HB3 0.00 0.00 -0.02 -0.04 1.41 1.36 2b3qA1 LEU 207 H -0.07 0.13 0.14 -0.55 8.37 8.02 2b3qA1 LEU 207 HA -0.13 0.35 0.96 -0.75 4.35 4.77 2b3qA1 LEU 207 HB2 -0.62 0.04 -0.08 -0.04 1.64 0.94 2b3qA1 LEU 207 HB3 -0.66 0.04 -0.02 -0.04 1.64 0.96 2b3qA1 LEU 207 HG -0.12 -0.08 -0.23 -0.04 1.64 1.17 2b3qA1 LEU 207 HD13 -0.27 -0.00 -0.23 -0.04 0.93 0.39 2b3qA1 LEU 207 HD23 -0.19 -0.01 -0.42 -0.04 0.89 0.22 2b3qA1 SER 208 H -0.01 0.58 0.37 -0.55 8.46 8.86 2b3qA1 SER 208 HA 0.13 0.18 0.73 -0.75 4.49 4.78 2b3qA1 SER 208 HB2 0.03 -0.05 0.17 -0.04 3.95 4.06 2b3qA1 SER 208 HB3 0.02 0.04 -0.18 -0.04 3.93 3.77 2b3qA1 LYS 209 H 0.03 0.26 0.20 -0.55 8.42 8.36 2b3qA1 LYS 209 HA -0.13 0.10 0.91 -0.75 4.32 4.45 2b3qA1 LYS 209 HB2 -0.03 -0.02 0.02 -0.04 1.87 1.80 2b3qA1 LYS 209 HB3 -0.04 0.11 -0.06 -0.04 1.79 1.75 2b3qA1 LYS 209 HG2 -0.15 -0.07 -0.42 -0.04 1.46 0.77 2b3qA1 LYS 209 HG3 -0.23 0.01 -0.05 -0.04 1.46 1.15 2b3qA1 LYS 209 HD2 -0.48 0.04 0.04 -0.04 1.69 1.24 2b3qA1 LYS 209 HD3 -0.63 0.04 0.11 -0.04 1.68 1.16 2b3qA1 LYS 209 HE2 -1.62 -0.05 -0.02 -0.04 2.99 1.27 2b3qA1 LYS 209 HE3 -0.58 -0.03 0.02 -0.04 2.99 2.37 2b3qA1 ASP 210 H 0.61 0.18 0.09 -0.55 8.40 8.74 2b3qA1 ASP 210 HA 0.04 0.16 0.67 -0.75 4.63 4.75 2b3qA1 ASP 210 HB2 0.04 0.04 0.08 -0.04 2.71 2.82 2b3qA1 ASP 210 HB3 -0.08 0.02 0.19 -0.04 2.70 2.79 2b3qA1 PRO 211 HA 0.02 0.11 0.35 -0.51 4.44 4.42 2b3qA1 PRO 211 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 2b3qA1 PRO 211 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2b3qA1 PRO 211 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.02 2b3qA1 PRO 211 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 2b3qA1 PRO 211 HD2 0.01 0.02 0.31 -0.04 3.68 3.98 2b3qA1 PRO 211 HD3 0.02 0.31 0.31 -0.04 3.65 4.25 2b3qA1 ASN 212 H -0.02 0.03 -0.36 -0.55 8.53 7.62 2b3qA1 ASN 212 HA -0.03 0.19 0.64 -0.75 4.76 4.81 2b3qA1 ASN 212 HB2 -0.04 -0.02 -0.02 -0.04 2.88 2.76 2b3qA1 ASN 212 HB3 -0.03 0.01 0.11 -0.04 2.79 2.83 2b3qA1 ASN 212 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2b3qA1 ASN 212 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.66 2b3qA1 GLU 213 H -0.10 0.54 -0.28 -0.55 8.60 8.22 2b3qA1 GLU 213 HA -0.15 0.04 0.79 -0.75 4.29 4.22 2b3qA1 GLU 213 HB2 -0.36 -0.09 0.03 -0.04 2.09 1.63 2b3qA1 GLU 213 HB3 -0.87 0.11 0.18 -0.04 1.99 1.38 2b3qA1 GLU 213 HG2 -0.82 -0.03 -0.07 -0.04 2.34 1.38 2b3qA1 GLU 213 HG3 -0.58 0.17 -0.25 -0.04 2.34 1.64 2b3qA1 LYS 214 H -0.08 0.10 0.17 -0.55 8.42 8.06 2b3qA1 LYS 214 HA -0.01 0.19 0.58 -0.75 4.32 4.33 2b3qA1 LYS 214 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 2b3qA1 LYS 214 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.80 2b3qA1 LYS 214 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.38 2b3qA1 LYS 214 HG3 -0.03 0.06 -0.05 -0.04 1.46 1.40 2b3qA1 LYS 214 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2b3qA1 LYS 214 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 2b3qA1 LYS 214 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2b3qA1 LYS 214 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 2b3qA1 ARG 215 H -0.05 -0.06 -0.05 -0.55 8.46 7.75 2b3qA1 ARG 215 HA 0.06 0.09 0.48 -0.75 4.34 4.21 2b3qA1 ARG 215 HB2 0.00 -0.05 0.00 -0.04 1.90 1.81 2b3qA1 ARG 215 HB3 0.08 0.11 0.06 -0.04 1.80 2.02 2b3qA1 ARG 215 HG2 0.03 0.05 0.03 -0.04 1.67 1.75 2b3qA1 ARG 215 HG3 0.00 -0.09 0.01 -0.04 1.67 1.55 2b3qA1 ARG 215 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 2b3qA1 ARG 215 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2b3qA1 ASP 216 H 0.14 0.18 0.21 -0.55 8.40 8.38 2b3qA1 ASP 216 HA 0.24 0.09 0.59 -0.75 4.63 4.80 2b3qA1 ASP 216 HB2 0.15 0.02 0.26 -0.04 2.71 3.10 2b3qA1 ASP 216 HB3 0.26 0.08 0.37 -0.04 2.70 3.38 2b3qA1 HIS 217 H 0.04 0.28 0.31 -0.55 8.41 8.50 2b3qA1 HIS 217 HA -0.05 0.09 0.91 -0.75 4.63 4.82 2b3qA1 HIS 217 HB2 -0.10 0.14 0.18 -0.04 3.26 3.45 2b3qA1 HIS 217 HB3 0.01 -0.04 -0.44 -0.04 3.20 2.69 2b3qA1 HIS 217 HD2 -0.11 -0.04 -0.07 -0.04 6.97 6.70 2b3qA1 HIS 217 HE1 -0.06 0.16 0.04 -0.04 7.75 7.84 2b3qA1 MET 218 H -0.33 0.54 0.28 -0.55 8.47 8.41 2b3qA1 MET 218 HA -0.52 0.16 0.72 -0.75 4.52 4.12 2b3qA1 MET 218 HB2 -1.28 0.08 -0.04 -0.04 2.15 0.87 2b3qA1 MET 218 HB3 -1.28 -0.07 -0.08 -0.04 2.03 0.56 2b3qA1 MET 218 HG2 -0.08 -0.03 -0.65 -0.04 2.63 1.82 2b3qA1 MET 218 HG3 -0.13 0.07 -0.09 -0.04 2.56 2.38 2b3qA1 MET 218 HE3 -0.01 -0.00 -0.23 -0.04 2.10 1.82 2b3qA1 VAL 219 H -0.12 0.46 0.23 -0.55 8.24 8.27 2b3qA1 VAL 219 HA -0.06 0.22 0.92 -0.75 4.13 4.45 2b3qA1 VAL 219 HB -0.02 -0.10 -0.04 -0.04 2.12 1.92 2b3qA1 VAL 219 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 2b3qA1 VAL 219 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.84 2b3qA1 LEU 220 H -0.05 0.73 0.37 -0.55 8.37 8.88 2b3qA1 LEU 220 HA -0.05 0.31 1.05 -0.75 4.35 4.91 2b3qA1 LEU 220 HB2 0.13 -0.03 -0.26 -0.04 1.64 1.44 2b3qA1 LEU 220 HB3 0.17 -0.03 -0.05 -0.04 1.64 1.68 2b3qA1 LEU 220 HG -0.07 -0.00 -0.09 -0.04 1.64 1.44 2b3qA1 LEU 220 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.60 2b3qA1 LEU 220 HD23 -0.02 -0.01 -0.55 -0.04 0.89 0.28 2b3qA1 LEU 221 H -0.09 0.46 0.27 -0.55 8.37 8.46 2b3qA1 LEU 221 HA -0.19 0.26 0.91 -0.75 4.35 4.58 2b3qA1 LEU 221 HB2 -0.13 -0.01 0.01 -0.04 1.64 1.48 2b3qA1 LEU 221 HB3 -0.10 0.00 0.16 -0.04 1.64 1.65 2b3qA1 LEU 221 HG -0.39 -0.02 -0.19 -0.04 1.64 1.00 2b3qA1 LEU 221 HD13 -0.50 0.03 0.11 -0.04 0.93 0.53 2b3qA1 LEU 221 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.76 2b3qA1 GLU 222 H -0.31 0.41 0.27 -0.55 8.60 8.42 2b3qA1 GLU 222 HA -0.15 0.34 0.81 -0.75 4.29 4.54 2b3qA1 GLU 222 HB2 -0.08 0.00 -0.05 -0.04 2.09 1.92 2b3qA1 GLU 222 HB3 -0.11 -0.08 -0.02 -0.04 1.99 1.74 2b3qA1 GLU 222 HG2 -0.03 0.02 -0.41 -0.04 2.34 1.87 2b3qA1 GLU 222 HG3 -0.02 0.04 -0.08 -0.04 2.34 2.25 2b3qA1 PHE 223 H 0.05 0.50 0.23 -0.55 8.34 8.57 2b3qA1 PHE 223 HA 0.02 0.27 0.81 -0.75 4.62 4.98 2b3qA1 PHE 223 HB2 0.01 -0.09 0.08 -0.04 3.15 3.11 2b3qA1 PHE 223 HB3 0.02 0.04 -0.04 -0.04 3.06 3.05 2b3qA1 PHE 223 HD2 0.03 0.04 -0.12 -0.04 7.28 7.19 2b3qA1 PHE 223 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 2b3qA1 PHE 223 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.19 2b3qA1 VAL 224 H 0.15 0.80 0.29 -0.55 8.24 8.93 2b3qA1 VAL 224 HA 0.04 0.38 1.18 -0.75 4.13 4.98 2b3qA1 VAL 224 HB 0.03 0.03 0.01 -0.04 2.12 2.14 2b3qA1 VAL 224 HG13 -0.07 -0.03 -0.25 -0.04 0.97 0.58 2b3qA1 VAL 224 HG23 0.00 -0.03 -0.28 -0.04 0.95 0.60 2b3qA1 THR 225 H -0.03 0.60 0.31 -0.55 8.28 8.62 2b3qA1 THR 225 HA -0.07 0.21 1.05 -0.75 4.39 4.82 2b3qA1 THR 225 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 2b3qA1 THR 225 HG23 -0.07 0.06 0.04 -0.04 1.22 1.21 2b3qA1 ALA 226 H -0.30 0.70 0.32 -0.55 8.40 8.58 2b3qA1 ALA 226 HA -0.35 0.15 0.82 -0.75 4.34 4.20 2b3qA1 ALA 226 HB3 -0.91 -0.02 0.10 -0.04 1.41 0.54 2b3qA1 ALA 227 H -0.45 0.65 0.51 -0.55 8.40 8.57 2b3qA1 ALA 227 HA -0.22 0.08 0.52 -0.75 4.34 3.97 2b3qA1 ALA 227 HB3 -0.44 0.01 -0.01 -0.04 1.41 0.93 2b3qA1 GLY 228 H -0.13 0.20 0.09 -0.55 8.43 8.04 2b3qA1 GLY 228 HA2 0.14 0.02 0.33 -0.51 4.01 3.99 2b3qA1 GLY 228 HA3 0.02 0.14 0.83 -0.51 4.01 4.48 2b3qA1 ILE 229 H -0.03 0.09 -0.25 -0.55 8.25 7.51 2b3qA1 ILE 229 HA 0.02 0.17 0.88 -0.75 4.18 4.49 2b3qA1 ILE 229 HB -0.12 -0.06 0.03 -0.04 1.89 1.70 2b3qA1 ILE 229 HG12 -0.11 0.07 -0.03 -0.04 1.49 1.37 2b3qA1 ILE 229 HG13 -0.10 -0.01 -0.11 -0.04 1.21 0.95 2b3qA1 ILE 229 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 2b3qA1 ILE 229 HD13 -0.73 -0.00 -0.06 -0.04 0.88 0.04 2b3qA1 THR 230 H 0.07 0.18 0.12 -0.55 8.28 8.09 2b3qA1 THR 230 HA 0.05 0.06 0.49 -0.75 4.39 4.24 2b3qA1 THR 230 HB 0.02 0.00 -0.03 -0.04 4.32 4.27 2b3qA1 THR 230 HG23 0.04 0.02 -0.01 -0.04 1.22 1.22 2b3qA1 HIS 231 H -0.09 0.33 0.09 -0.55 8.41 8.19 2b3qA1 HIS 231 HA -0.08 0.06 0.16 -0.75 4.63 4.02 2b3qA1 HIS 231 HB2 0.06 0.42 0.38 -0.04 3.26 4.08 2b3qA1 HIS 231 HB3 0.16 -0.01 -0.26 -0.04 3.20 3.05 2b3qA1 HIS 231 HD2 0.03 0.02 0.05 -0.04 6.97 7.02 2b3qA1 HIS 231 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73