============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 23 1.000 7.250 4.515 4.520 -99.200 -91.000 HIS 24 0.900 10.805 9.522 10.774 -99.200 -91.000 HIS 25 0.900 13.037 13.593 7.071 -99.200 -91.000 PHE 27 1.000 4.291 9.399 7.873 -99.200 -91.000 HIS 32 0.900 10.375 26.611 3.611 -99.200 -91.000 HIS 33 0.900 9.715 21.380 -3.057 -99.200 -91.000 HIS 48 0.900 -0.881 13.027 1.180 -99.200 -91.000 TRP 52 1.040 -11.640 8.985 6.506 -99.200 -91.000 TRP6 52 1.020 -13.765 9.778 7.142 -99.200 -91.000 PHE 60 1.000 -12.004 3.788 -0.920 -99.200 -91.000 TRP 61 1.040 -3.953 3.946 -4.758 -99.200 -91.000 TRP6 61 1.020 -2.777 2.121 -3.857 -99.200 -91.000 TYR 63 0.840 -5.910 0.062 -10.031 -99.200 -91.000 HIS 65 0.900 -3.162 -3.852 -14.241 -99.200 -91.000 PHE 88 1.000 -0.570 -0.399 2.908 -99.200 -91.000 TYR 99 0.840 -6.416 -13.610 -2.442 -99.200 -91.000 PHE 102 1.000 -3.847 -9.113 0.053 -99.200 -91.000 HIS 120 0.900 12.375 -6.453 5.521 -99.200 -91.000 TRP 121 1.040 6.189 -5.038 -0.261 -99.200 -91.000 TRP6 121 1.020 4.125 -4.039 -0.785 -99.200 -91.000 HIS 122 0.900 4.124 -11.080 7.785 -99.200 -91.000 TYR 125 0.840 -2.443 -14.680 0.603 -99.200 -91.000 HIS 134 0.900 -5.965 -15.488 -10.346 -99.200 -91.000 PHE 141 1.000 -2.340 -4.211 -4.243 -99.200 -91.000 HIS 152 0.900 3.133 9.017 -3.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i9yA9 THR 17 H 0.01 0.22 0.04 -0.55 8.28 8.00 2i9yA9 THR 17 HA 0.01 -0.09 0.23 -0.75 4.39 3.78 2i9yA9 THR 17 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 2i9yA9 THR 17 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2i9yA9 GLU 18 H 0.01 0.13 0.11 -0.55 8.60 8.30 2i9yA9 GLU 18 HA 0.02 0.21 0.89 -0.75 4.29 4.65 2i9yA9 GLU 18 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 2i9yA9 GLU 18 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 2i9yA9 GLU 18 HG2 0.01 -0.04 -0.36 -0.04 2.34 1.91 2i9yA9 GLU 18 HG3 0.00 0.05 -0.08 -0.04 2.34 2.27 2i9yA9 ALA 19 H 0.02 0.17 0.09 -0.55 8.40 8.13 2i9yA9 ALA 19 HA -0.00 0.16 0.83 -0.75 4.34 4.58 2i9yA9 ALA 19 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 2i9yA9 SER 20 H -0.00 0.29 0.14 -0.55 8.46 8.35 2i9yA9 SER 20 HA 0.00 0.09 0.34 -0.75 4.49 4.17 2i9yA9 SER 20 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 2i9yA9 SER 20 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 2i9yA9 SER 21 H -0.01 0.09 -0.11 -0.55 8.46 7.88 2i9yA9 SER 21 HA -0.00 0.20 0.55 -0.75 4.49 4.48 2i9yA9 SER 21 HB2 -0.02 0.09 0.07 -0.04 3.95 4.05 2i9yA9 SER 21 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 2i9yA9 LEU 22 H -0.00 0.22 -0.85 -0.55 8.37 7.19 2i9yA9 LEU 22 HA 0.01 -0.00 0.27 -0.75 4.35 3.87 2i9yA9 LEU 22 HB2 0.01 0.21 0.06 -0.04 1.64 1.89 2i9yA9 LEU 22 HB3 0.03 0.02 0.08 -0.04 1.64 1.73 2i9yA9 LEU 22 HG 0.01 0.08 -0.24 -0.04 1.64 1.44 2i9yA9 LEU 22 HD13 0.02 0.03 -0.08 -0.04 0.93 0.85 2i9yA9 LEU 22 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 2i9yA9 VAL 23 H -0.02 0.31 -1.02 -0.55 8.24 6.96 2i9yA9 VAL 23 HA -0.07 0.23 0.96 -0.75 4.13 4.50 2i9yA9 VAL 23 HB -0.04 -0.06 0.04 -0.04 2.12 2.02 2i9yA9 VAL 23 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.72 2i9yA9 VAL 23 HG23 -0.01 0.04 0.00 -0.04 0.95 0.95 2i9yA9 GLY 24 H -0.33 0.82 0.43 -0.55 8.43 8.81 2i9yA9 GLY 24 HA2 -0.18 0.14 0.89 -0.51 4.01 4.35 2i9yA9 GLY 24 HA3 -0.38 0.02 0.26 -0.51 4.01 3.39 2i9yA9 LYS 25 H -0.15 0.18 0.22 -0.55 8.42 8.11 2i9yA9 LYS 25 HA -0.12 0.32 1.11 -0.75 4.32 4.88 2i9yA9 LYS 25 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 2i9yA9 LYS 25 HB3 -0.05 0.05 0.03 -0.04 1.79 1.77 2i9yA9 LYS 25 HG2 -0.13 0.08 0.02 -0.04 1.46 1.39 2i9yA9 LYS 25 HG3 -0.08 -0.07 -0.13 -0.04 1.46 1.15 2i9yA9 LYS 25 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 2i9yA9 LYS 25 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2i9yA9 LYS 25 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.81 2i9yA9 LYS 25 HE3 -0.21 0.04 -0.05 -0.04 2.99 2.73 2i9yA9 LEU 26 H 0.12 0.77 0.30 -0.55 8.37 9.01 2i9yA9 LEU 26 HA 0.11 0.11 0.41 -0.75 4.35 4.22 2i9yA9 LEU 26 HB2 0.31 0.07 -0.05 -0.04 1.64 1.93 2i9yA9 LEU 26 HB3 0.21 -0.06 0.04 -0.04 1.64 1.79 2i9yA9 LEU 26 HG 0.09 0.01 -0.22 -0.04 1.64 1.48 2i9yA9 LEU 26 HD13 0.08 -0.01 0.06 -0.04 0.93 1.03 2i9yA9 LEU 26 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 2i9yA9 GLU 27 H 0.08 0.25 0.15 -0.55 8.60 8.53 2i9yA9 GLU 27 HA 0.15 0.32 1.13 -0.75 4.29 5.14 2i9yA9 GLU 27 HB2 0.07 -0.05 -0.10 -0.04 2.09 1.97 2i9yA9 GLU 27 HB3 0.09 -0.03 0.10 -0.04 1.99 2.11 2i9yA9 GLU 27 HG2 0.16 -0.01 -0.05 -0.04 2.34 2.40 2i9yA9 GLU 27 HG3 0.22 0.17 0.21 -0.04 2.34 2.91 2i9yA9 THR 28 H 0.23 0.64 0.39 -0.55 8.28 9.00 2i9yA9 THR 28 HA 0.10 0.16 0.70 -0.75 4.39 4.60 2i9yA9 THR 28 HB 0.03 0.03 -0.17 -0.04 4.32 4.17 2i9yA9 THR 28 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 2i9yA9 ASP 29 H 0.09 0.22 0.16 -0.55 8.40 8.32 2i9yA9 ASP 29 HA 0.23 0.28 1.14 -0.75 4.63 5.52 2i9yA9 ASP 29 HB2 0.09 -0.02 0.13 -0.04 2.71 2.86 2i9yA9 ASP 29 HB3 0.06 0.03 -0.03 -0.04 2.70 2.73 2i9yA9 VAL 30 H 0.29 0.58 0.32 -0.55 8.24 8.88 2i9yA9 VAL 30 HA 0.04 0.19 0.99 -0.75 4.13 4.60 2i9yA9 VAL 30 HB 0.41 0.00 0.06 -0.04 2.12 2.55 2i9yA9 VAL 30 HG13 0.05 0.02 -0.08 -0.04 0.97 0.91 2i9yA9 VAL 30 HG23 -0.22 -0.00 -0.16 -0.04 0.95 0.53 2i9yA9 GLU 31 H 0.03 0.19 0.18 -0.55 8.60 8.45 2i9yA9 GLU 31 HA 0.01 0.24 1.12 -0.75 4.29 4.90 2i9yA9 GLU 31 HB2 0.01 -0.01 0.10 -0.04 2.09 2.14 2i9yA9 GLU 31 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 2i9yA9 GLU 31 HG2 0.01 0.01 -0.16 -0.04 2.34 2.15 2i9yA9 GLU 31 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2i9yA9 ILE 32 H 0.01 0.59 0.37 -0.55 8.25 8.66 2i9yA9 ILE 32 HA 0.02 0.20 1.01 -0.75 4.18 4.67 2i9yA9 ILE 32 HB 0.03 -0.08 0.09 -0.04 1.89 1.89 2i9yA9 ILE 32 HG12 -0.02 0.10 0.02 -0.04 1.49 1.55 2i9yA9 ILE 32 HG13 0.01 0.11 -0.08 -0.04 1.21 1.21 2i9yA9 ILE 32 HG23 0.05 0.02 -0.05 -0.04 0.93 0.91 2i9yA9 ILE 32 HD13 0.01 -0.02 -0.19 -0.04 0.88 0.63 2i9yA9 LYS 33 H 0.01 0.15 0.11 -0.55 8.42 8.14 2i9yA9 LYS 33 HA 0.01 0.35 0.65 -0.75 4.32 4.57 2i9yA9 LYS 33 HB2 0.00 -0.06 0.10 -0.04 1.87 1.87 2i9yA9 LYS 33 HB3 0.00 0.10 0.21 -0.04 1.79 2.06 2i9yA9 LYS 33 HG2 0.00 0.08 -0.12 -0.04 1.46 1.38 2i9yA9 LYS 33 HG3 0.00 -0.03 -0.12 -0.04 1.46 1.27 2i9yA9 LYS 33 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 2i9yA9 LYS 33 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2i9yA9 LYS 33 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2i9yA9 LYS 33 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2i9yA9 ALA 34 H 0.02 -0.00 -0.46 -0.55 8.40 7.41 2i9yA9 ALA 34 HA 0.02 0.23 0.83 -0.75 4.34 4.67 2i9yA9 ALA 34 HB3 0.04 0.02 -0.06 -0.04 1.41 1.37 2i9yA9 SER 35 H 0.03 0.14 0.06 -0.55 8.46 8.15 2i9yA9 SER 35 HA 0.03 0.24 0.55 -0.75 4.49 4.55 2i9yA9 SER 35 HB2 0.02 0.16 0.08 -0.04 3.95 4.17 2i9yA9 SER 35 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 2i9yA9 ALA 36 H 0.04 0.22 0.12 -0.55 8.40 8.23 2i9yA9 ALA 36 HA 0.09 0.11 0.29 -0.75 4.34 4.08 2i9yA9 ALA 36 HB3 0.03 0.06 -0.11 -0.04 1.41 1.36 2i9yA9 ASP 37 H 0.08 0.05 -0.33 -0.55 8.40 7.66 2i9yA9 ASP 37 HA 0.18 0.13 0.39 -0.75 4.63 4.59 2i9yA9 ASP 37 HB2 0.07 -0.01 0.01 -0.04 2.71 2.73 2i9yA9 ASP 37 HB3 0.15 0.07 0.02 -0.04 2.70 2.90 2i9yA9 LYS 38 H 0.13 0.32 -0.40 -0.55 8.42 7.92 2i9yA9 LYS 38 HA 0.14 0.11 0.39 -0.75 4.32 4.21 2i9yA9 LYS 38 HB2 0.10 0.10 0.03 -0.04 1.87 2.06 2i9yA9 LYS 38 HB3 0.07 0.12 0.06 -0.04 1.79 2.00 2i9yA9 LYS 38 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2i9yA9 LYS 38 HG3 0.05 -0.14 0.06 -0.04 1.46 1.39 2i9yA9 LYS 38 HD2 0.02 -0.10 0.02 -0.04 1.69 1.59 2i9yA9 LYS 38 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.61 2i9yA9 LYS 38 HE2 0.00 -0.10 0.01 -0.04 2.99 2.86 2i9yA9 LYS 38 HE3 0.02 0.19 0.04 -0.04 2.99 3.20 2i9yA9 PHE 39 H 0.27 0.19 -0.39 -0.55 8.34 7.86 2i9yA9 PHE 39 HA -0.00 0.08 0.44 -0.75 4.62 4.39 2i9yA9 PHE 39 HB2 0.03 -0.07 0.01 -0.04 3.15 3.09 2i9yA9 PHE 39 HB3 0.08 0.18 0.10 -0.04 3.06 3.37 2i9yA9 PHE 39 HD2 0.05 0.02 -0.13 -0.04 7.28 7.19 2i9yA9 PHE 39 HE2 0.04 -0.05 -0.19 -0.04 7.38 7.13 2i9yA9 PHE 39 HZ -0.02 -0.03 -0.18 -0.04 7.32 7.06 2i9yA9 HIS 40 H 0.37 0.33 -0.24 -0.55 8.41 8.32 2i9yA9 HIS 40 HA 0.27 0.11 0.56 -0.75 4.63 4.81 2i9yA9 HIS 40 HB2 0.17 0.01 0.12 -0.04 3.26 3.53 2i9yA9 HIS 40 HB3 0.17 0.11 0.19 -0.04 3.20 3.63 2i9yA9 HIS 40 HD2 -0.27 -0.00 -0.14 -0.04 6.97 6.51 2i9yA9 HIS 40 HE1 -0.03 -0.13 -0.06 -0.04 7.75 7.48 2i9yA9 HIS 41 H 0.33 0.40 -0.13 -0.55 8.41 8.46 2i9yA9 HIS 41 HA 0.08 0.04 0.59 -0.75 4.63 4.58 2i9yA9 HIS 41 HB2 0.08 -0.02 0.17 -0.04 3.26 3.45 2i9yA9 HIS 41 HB3 0.06 0.29 0.12 -0.04 3.20 3.63 2i9yA9 HIS 41 HD2 0.07 0.01 -0.06 -0.04 6.97 6.95 2i9yA9 HIS 41 HE1 0.09 -0.05 -0.01 -0.04 7.75 7.74 2i9yA9 MET 42 H -0.01 0.41 -0.30 -0.55 8.47 8.03 2i9yA9 MET 42 HA -0.05 0.02 0.23 -0.75 4.52 3.97 2i9yA9 MET 42 HB2 -0.22 -0.04 0.01 -0.04 2.15 1.86 2i9yA9 MET 42 HB3 -0.10 0.08 0.04 -0.04 2.03 2.01 2i9yA9 MET 42 HG2 -0.43 -0.12 -0.03 -0.04 2.63 2.01 2i9yA9 MET 42 HG3 -0.55 0.31 0.12 -0.04 2.56 2.40 2i9yA9 MET 42 HE3 -1.33 0.00 -0.05 -0.04 2.10 0.68 2i9yA9 PHE 43 H -0.06 0.21 -0.64 -0.55 8.34 7.30 2i9yA9 PHE 43 HA -0.07 0.15 0.45 -0.75 4.62 4.40 2i9yA9 PHE 43 HB2 -0.15 0.05 0.02 -0.04 3.15 3.03 2i9yA9 PHE 43 HB3 -0.10 -0.04 -0.02 -0.04 3.06 2.86 2i9yA9 PHE 43 HD2 -0.17 0.21 0.03 -0.04 7.28 7.31 2i9yA9 PHE 43 HE2 -0.16 -0.01 0.04 -0.04 7.38 7.20 2i9yA9 PHE 43 HZ -0.15 -0.06 -0.11 -0.04 7.32 6.96 2i9yA9 ALA 44 H 0.08 0.49 -0.08 -0.55 8.40 8.35 2i9yA9 ALA 44 HA 0.03 0.03 0.88 -0.75 4.34 4.53 2i9yA9 ALA 44 HB3 0.04 0.01 -0.01 -0.04 1.41 1.42 2i9yA9 GLY 45 H 0.07 0.76 0.13 -0.55 8.43 8.85 2i9yA9 GLY 45 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 2i9yA9 GLY 45 HA3 0.00 0.13 0.88 -0.51 4.01 4.51 2i9yA9 LYS 46 H 0.04 0.19 -0.03 -0.55 8.42 8.06 2i9yA9 LYS 46 HA 0.06 0.22 0.80 -0.75 4.32 4.65 2i9yA9 LYS 46 HB2 0.14 0.00 -0.05 -0.04 1.87 1.92 2i9yA9 LYS 46 HB3 0.10 -0.13 0.06 -0.04 1.79 1.77 2i9yA9 LYS 46 HG2 0.08 0.06 -0.13 -0.04 1.46 1.43 2i9yA9 LYS 46 HG3 0.16 -0.00 0.01 -0.04 1.46 1.59 2i9yA9 LYS 46 HD2 0.03 -0.09 0.06 -0.04 1.69 1.65 2i9yA9 LYS 46 HD3 0.01 0.06 0.03 -0.04 1.68 1.74 2i9yA9 LYS 46 HE2 0.01 -0.07 0.02 -0.04 2.99 2.90 2i9yA9 LYS 46 HE3 0.03 0.13 -0.03 -0.04 2.99 3.09 2i9yA9 PRO 47 HA 0.12 0.09 0.34 -0.51 4.44 4.49 2i9yA9 PRO 47 HB2 0.09 0.01 -0.03 -0.04 2.28 2.30 2i9yA9 PRO 47 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 2i9yA9 PRO 47 HG2 0.06 -0.07 0.11 -0.04 2.03 2.08 2i9yA9 PRO 47 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 2i9yA9 PRO 47 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 2i9yA9 PRO 47 HD3 0.01 0.18 0.14 -0.04 3.65 3.93 2i9yA9 HIS 48 H 0.15 -0.09 -0.25 -0.55 8.41 7.67 2i9yA9 HIS 48 HA 0.06 0.22 0.52 -0.75 4.63 4.67 2i9yA9 HIS 48 HB2 0.04 0.09 -0.13 -0.04 3.26 3.22 2i9yA9 HIS 48 HB3 0.04 -0.10 -0.05 -0.04 3.20 3.04 2i9yA9 HIS 48 HD2 0.04 0.04 -0.47 -0.04 6.97 6.53 2i9yA9 HIS 48 HE1 0.02 0.03 -0.00 -0.04 7.75 7.76 2i9yA9 HIS 49 H 0.18 -0.05 0.04 -0.55 8.41 8.03 2i9yA9 HIS 49 HA 0.05 -0.01 0.42 -0.75 4.63 4.34 2i9yA9 HIS 49 HB2 0.01 -0.03 -0.06 -0.04 3.26 3.14 2i9yA9 HIS 49 HB3 -0.03 0.01 0.21 -0.04 3.20 3.35 2i9yA9 HIS 49 HD2 0.00 0.00 -0.39 -0.04 6.97 6.54 2i9yA9 HIS 49 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 2i9yA9 VAL 50 H -0.14 0.13 0.16 -0.55 8.24 7.84 2i9yA9 VAL 50 HA 0.10 0.32 0.97 -0.75 4.13 4.77 2i9yA9 VAL 50 HB 0.03 0.17 0.07 -0.04 2.12 2.34 2i9yA9 VAL 50 HG13 0.13 -0.04 -0.14 -0.04 0.97 0.88 2i9yA9 VAL 50 HG23 -0.03 -0.02 -0.04 -0.04 0.95 0.82 2i9yA9 SER 51 H 0.04 0.24 0.14 -0.55 8.46 8.33 2i9yA9 SER 51 HA -0.06 0.08 0.92 -0.75 4.49 4.68 2i9yA9 SER 51 HB2 0.08 0.03 0.04 -0.04 3.95 4.06 2i9yA9 SER 51 HB3 0.04 0.05 0.19 -0.04 3.93 4.17 2i9yA9 LYS 52 H -0.04 0.12 0.07 -0.55 8.42 8.01 2i9yA9 LYS 52 HA -0.02 -0.02 0.30 -0.75 4.32 3.83 2i9yA9 LYS 52 HB2 -0.00 -0.04 -0.13 -0.04 1.87 1.66 2i9yA9 LYS 52 HB3 -0.00 0.30 0.08 -0.04 1.79 2.12 2i9yA9 LYS 52 HG2 -0.01 0.08 -0.21 -0.04 1.46 1.29 2i9yA9 LYS 52 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 2i9yA9 LYS 52 HD2 0.00 0.04 -0.09 -0.04 1.69 1.61 2i9yA9 LYS 52 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 2i9yA9 LYS 52 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2i9yA9 LYS 52 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 2i9yA9 ALA 53 H -0.01 0.11 0.03 -0.55 8.40 7.99 2i9yA9 ALA 53 HA -0.02 0.15 0.80 -0.75 4.34 4.52 2i9yA9 ALA 53 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.49 2i9yA9 SER 54 H -0.01 0.61 0.03 -0.55 8.46 8.54 2i9yA9 SER 54 HA -0.00 0.06 0.36 -0.75 4.49 4.14 2i9yA9 SER 54 HB2 0.00 0.12 -0.22 -0.04 3.95 3.82 2i9yA9 SER 54 HB3 0.00 0.02 0.06 -0.04 3.93 3.96 2i9yA9 PRO 55 HA -0.00 -0.03 0.51 -0.51 4.44 4.41 2i9yA9 PRO 55 HB2 0.01 0.05 0.11 -0.04 2.28 2.41 2i9yA9 PRO 55 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2i9yA9 PRO 55 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2i9yA9 PRO 55 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2i9yA9 PRO 55 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 2i9yA9 PRO 55 HD3 -0.00 0.11 0.13 -0.04 3.65 3.84 2i9yA9 GLY 56 H 0.01 0.09 0.23 -0.55 8.43 8.22 2i9yA9 GLY 56 HA2 0.05 0.12 0.45 -0.51 4.01 4.12 2i9yA9 GLY 56 HA3 0.11 0.03 0.33 -0.51 4.01 3.97 2i9yA9 ASN 57 H 0.09 0.02 -0.09 -0.55 8.53 8.02 2i9yA9 ASN 57 HA 0.09 -0.02 0.32 -0.75 4.76 4.40 2i9yA9 ASN 57 HB2 0.04 -0.03 -0.18 -0.04 2.88 2.67 2i9yA9 ASN 57 HB3 0.04 0.19 0.28 -0.04 2.79 3.26 2i9yA9 ASN 57 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 2i9yA9 ASN 57 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2i9yA9 ILE 58 H 0.06 0.61 0.22 -0.55 8.25 8.60 2i9yA9 ILE 58 HA 0.02 0.01 0.54 -0.75 4.18 4.00 2i9yA9 ILE 58 HB 0.04 0.02 0.17 -0.04 1.89 2.08 2i9yA9 ILE 58 HG12 0.02 -0.01 0.04 -0.04 1.49 1.49 2i9yA9 ILE 58 HG13 0.03 0.00 0.15 -0.04 1.21 1.35 2i9yA9 ILE 58 HG23 0.01 0.02 -0.08 -0.04 0.93 0.83 2i9yA9 ILE 58 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 2i9yA9 GLN 59 H -0.05 0.11 0.25 -0.55 8.47 8.23 2i9yA9 GLN 59 HA -0.22 0.35 0.84 -0.75 4.36 4.57 2i9yA9 GLN 59 HB2 -0.55 0.04 0.20 -0.04 2.15 1.80 2i9yA9 GLN 59 HB3 -0.99 -0.03 0.07 -0.04 2.02 1.04 2i9yA9 GLN 59 HG2 -0.11 -0.02 0.17 -0.04 2.40 2.40 2i9yA9 GLN 59 HG3 -0.13 0.04 -0.03 -0.04 2.39 2.23 2i9yA9 GLN 59 HE21 -0.05 0.11 0.05 -0.04 6.97 7.04 2i9yA9 GLN 59 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.62 2i9yA9 GLY 60 H -0.07 0.76 0.43 -0.55 8.43 9.00 2i9yA9 GLY 60 HA2 -0.15 0.13 0.61 -0.51 4.01 4.09 2i9yA9 GLY 60 HA3 -0.33 -0.05 0.34 -0.51 4.01 3.46 2i9yA9 CYS 61 H -0.13 0.09 -0.36 -0.55 8.50 7.54 2i9yA9 CYS 61 HA -0.04 0.25 0.66 -0.75 4.58 4.70 2i9yA9 CYS 61 HB2 -0.07 -0.04 0.15 -0.04 2.97 2.97 2i9yA9 CYS 61 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.93 2i9yA9 ASP 62 H -0.04 0.49 0.23 -0.55 8.40 8.52 2i9yA9 ASP 62 HA -0.03 0.07 0.47 -0.75 4.63 4.39 2i9yA9 ASP 62 HB2 -0.04 0.01 0.03 -0.04 2.71 2.67 2i9yA9 ASP 62 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 2i9yA9 LEU 63 H 0.00 0.24 0.01 -0.55 8.37 8.07 2i9yA9 LEU 63 HA 0.03 0.31 0.61 -0.75 4.35 4.55 2i9yA9 LEU 63 HB2 -0.00 -0.04 -0.08 -0.04 1.64 1.48 2i9yA9 LEU 63 HB3 -0.01 0.17 0.27 -0.04 1.64 2.02 2i9yA9 LEU 63 HG -0.01 -0.07 -0.08 -0.04 1.64 1.45 2i9yA9 LEU 63 HD13 0.01 0.06 -0.14 -0.04 0.93 0.83 2i9yA9 LEU 63 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2i9yA9 HIS 64 H 0.09 0.50 0.11 -0.55 8.41 8.58 2i9yA9 HIS 64 HA -0.04 0.10 0.58 -0.75 4.63 4.52 2i9yA9 HIS 64 HB2 -0.08 -0.01 0.00 -0.04 3.26 3.13 2i9yA9 HIS 64 HB3 -0.10 0.09 0.18 -0.04 3.20 3.32 2i9yA9 HIS 64 HD2 -0.10 -0.06 -0.20 -0.04 6.97 6.56 2i9yA9 HIS 64 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.58 2i9yA9 GLU 65 H -0.13 0.33 0.19 -0.55 8.60 8.45 2i9yA9 GLU 65 HA 0.06 0.14 0.85 -0.75 4.29 4.58 2i9yA9 GLU 65 HB2 -0.06 0.04 -0.03 -0.04 2.09 2.00 2i9yA9 GLU 65 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 2i9yA9 GLU 65 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 2i9yA9 GLU 65 HG3 -0.00 0.11 -0.35 -0.04 2.34 2.05 2i9yA9 GLY 66 H 0.01 0.13 0.10 -0.55 8.43 8.12 2i9yA9 GLY 66 HA2 -0.07 0.14 0.49 -0.51 4.01 4.07 2i9yA9 GLY 66 HA3 0.02 -0.04 0.36 -0.51 4.01 3.85 2i9yA9 ASP 67 H -0.12 0.19 0.19 -0.55 8.40 8.12 2i9yA9 ASP 67 HA -0.22 0.17 0.26 -0.75 4.63 4.09 2i9yA9 ASP 67 HB2 -0.46 -0.02 0.11 -0.04 2.71 2.30 2i9yA9 ASP 67 HB3 -0.50 0.04 0.13 -0.04 2.70 2.33 2i9yA9 TRP 68 H 0.06 -0.06 -0.44 -0.55 7.97 6.97 2i9yA9 TRP 68 HA -0.03 0.28 0.85 -0.75 4.62 4.97 2i9yA9 TRP 68 HB2 -0.04 -0.15 -0.06 -0.04 3.23 2.94 2i9yA9 TRP 68 HB3 -0.03 0.12 0.06 -0.04 3.23 3.34 2i9yA9 TRP 68 HD1 -0.08 -0.23 0.10 -0.04 7.22 6.97 2i9yA9 TRP 68 HE1 -0.05 0.08 0.07 -0.04 10.20 10.25 2i9yA9 TRP 68 HE3 -0.02 0.04 0.03 -0.04 7.59 7.60 2i9yA9 TRP 68 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.40 2i9yA9 TRP 68 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.09 2i9yA9 TRP 68 HH2 0.00 -0.01 0.00 -0.04 7.19 7.15 2i9yA9 GLY 69 H 0.01 0.49 -0.32 -0.55 8.43 8.06 2i9yA9 GLY 69 HA2 0.01 0.05 0.26 -0.51 4.01 3.81 2i9yA9 GLY 69 HA3 0.05 0.23 0.76 -0.51 4.01 4.54 2i9yA9 THR 70 H 0.06 0.01 -0.19 -0.55 8.28 7.61 2i9yA9 THR 70 HA 0.05 -0.10 0.38 -0.75 4.39 3.97 2i9yA9 THR 70 HB 0.01 0.24 0.26 -0.04 4.32 4.79 2i9yA9 THR 70 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 2i9yA9 VAL 71 H 0.01 0.54 0.16 -0.55 8.24 8.41 2i9yA9 VAL 71 HA -0.00 -0.03 0.45 -0.75 4.13 3.79 2i9yA9 VAL 71 HB -0.01 0.08 0.14 -0.04 2.12 2.29 2i9yA9 VAL 71 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.73 2i9yA9 VAL 71 HG23 -0.02 -0.03 0.11 -0.04 0.95 0.97 2i9yA9 GLY 72 H -0.01 0.27 0.11 -0.55 8.43 8.25 2i9yA9 GLY 72 HA2 -0.03 0.13 0.38 -0.51 4.01 3.98 2i9yA9 GLY 72 HA3 -0.01 0.14 0.68 -0.51 4.01 4.31 2i9yA9 SER 73 H 0.04 0.37 -0.36 -0.55 8.46 7.96 2i9yA9 SER 73 HA 0.14 0.15 0.50 -0.75 4.49 4.52 2i9yA9 SER 73 HB2 0.16 -0.09 -0.32 -0.04 3.95 3.66 2i9yA9 SER 73 HB3 0.09 0.13 0.02 -0.04 3.93 4.14 2i9yA9 ILE 74 H 0.19 0.17 0.16 -0.55 8.25 8.21 2i9yA9 ILE 74 HA -0.16 0.15 1.07 -0.75 4.18 4.48 2i9yA9 ILE 74 HB -0.27 -0.04 0.17 -0.04 1.89 1.70 2i9yA9 ILE 74 HG12 -0.13 0.08 0.14 -0.04 1.49 1.54 2i9yA9 ILE 74 HG13 -0.21 0.04 -0.34 -0.04 1.21 0.66 2i9yA9 ILE 74 HG23 -0.62 0.08 -0.04 -0.04 0.93 0.32 2i9yA9 ILE 74 HD13 -0.15 -0.01 -0.03 -0.04 0.88 0.65 2i9yA9 VAL 75 H -0.27 0.23 0.15 -0.55 8.24 7.80 2i9yA9 VAL 75 HA -0.24 0.17 0.90 -0.75 4.13 4.20 2i9yA9 VAL 75 HB -0.21 -0.01 -0.01 -0.04 2.12 1.85 2i9yA9 VAL 75 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.87 2i9yA9 VAL 75 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.73 2i9yA9 PHE 76 H -0.06 0.18 0.18 -0.55 8.34 8.10 2i9yA9 PHE 76 HA -0.13 0.34 1.11 -0.75 4.62 5.19 2i9yA9 PHE 76 HB2 0.06 -0.02 0.03 -0.04 3.15 3.18 2i9yA9 PHE 76 HB3 0.07 -0.00 -0.01 -0.04 3.06 3.08 2i9yA9 PHE 76 HD2 0.03 0.17 0.12 -0.04 7.28 7.56 2i9yA9 PHE 76 HE2 0.03 -0.06 -0.01 -0.04 7.38 7.30 2i9yA9 PHE 76 HZ -0.00 0.02 -0.06 -0.04 7.32 7.23 2i9yA9 TRP 77 H 0.32 0.40 0.28 -0.55 7.97 8.43 2i9yA9 TRP 77 HA 0.22 0.21 0.86 -0.75 4.62 5.15 2i9yA9 TRP 77 HB2 0.34 -0.10 0.13 -0.04 3.23 3.56 2i9yA9 TRP 77 HB3 0.25 0.05 -0.05 -0.04 3.23 3.44 2i9yA9 TRP 77 HD1 0.12 0.10 0.03 -0.04 7.22 7.43 2i9yA9 TRP 77 HE1 0.09 0.03 -0.10 -0.04 10.20 10.19 2i9yA9 TRP 77 HE3 0.23 -0.07 -0.05 -0.04 7.59 7.66 2i9yA9 TRP 77 HZ2 0.04 0.03 -0.10 -0.04 7.44 7.37 2i9yA9 TRP 77 HZ3 -0.05 -0.02 -0.08 -0.04 7.13 6.93 2i9yA9 TRP 77 HH2 -0.16 -0.01 -0.08 -0.04 7.19 6.90 2i9yA9 ASN 78 H 0.37 0.26 0.11 -0.55 8.53 8.73 2i9yA9 ASN 78 HA 0.14 0.22 1.13 -0.75 4.76 5.50 2i9yA9 ASN 78 HB2 0.15 0.01 0.11 -0.04 2.88 3.11 2i9yA9 ASN 78 HB3 0.07 0.02 0.03 -0.04 2.79 2.87 2i9yA9 ASN 78 HD21 0.03 0.01 -0.03 -0.04 7.03 7.01 2i9yA9 ASN 78 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2i9yA9 TYR 79 H -0.14 0.70 0.34 -0.55 8.29 8.64 2i9yA9 TYR 79 HA 0.06 0.10 0.64 -0.75 4.56 4.61 2i9yA9 TYR 79 HB2 0.05 0.02 -0.05 -0.04 3.06 3.04 2i9yA9 TYR 79 HB3 0.07 0.13 -0.26 -0.04 2.98 2.88 2i9yA9 TYR 79 HD2 0.18 -0.04 -0.55 -0.04 7.15 6.70 2i9yA9 TYR 79 HE2 0.21 -0.01 -0.16 -0.04 6.85 6.85 2i9yA9 VAL 80 H 0.15 0.22 0.13 -0.55 8.24 8.19 2i9yA9 VAL 80 HA 0.01 0.20 1.08 -0.75 4.13 4.66 2i9yA9 VAL 80 HB 0.05 0.01 0.09 -0.04 2.12 2.22 2i9yA9 VAL 80 HG13 0.02 -0.04 -0.46 -0.04 0.97 0.45 2i9yA9 VAL 80 HG23 0.02 0.01 -0.14 -0.04 0.95 0.79 2i9yA9 HIS 81 H 0.12 0.81 0.22 -0.55 8.41 9.02 2i9yA9 HIS 81 HA 0.10 0.15 0.93 -0.75 4.63 5.05 2i9yA9 HIS 81 HB2 0.34 -0.01 -0.09 -0.04 3.26 3.46 2i9yA9 HIS 81 HB3 0.09 0.05 0.13 -0.04 3.20 3.43 2i9yA9 HIS 81 HD2 0.04 0.01 -0.19 -0.04 6.97 6.78 2i9yA9 HIS 81 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2i9yA9 ASP 82 H -0.10 0.24 0.11 -0.55 8.40 8.10 2i9yA9 ASP 82 HA -0.05 0.06 0.29 -0.75 4.63 4.17 2i9yA9 ASP 82 HB2 0.08 0.13 -0.18 -0.04 2.71 2.70 2i9yA9 ASP 82 HB3 0.01 0.03 0.21 -0.04 2.70 2.91 2i9yA9 GLY 83 H 0.01 0.07 -0.41 -0.55 8.43 7.56 2i9yA9 GLY 83 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 2i9yA9 GLY 83 HA3 0.00 0.20 0.66 -0.51 4.01 4.37 2i9yA9 GLU 84 H 0.04 0.39 -0.58 -0.55 8.60 7.90 2i9yA9 GLU 84 HA -0.00 0.18 1.03 -0.75 4.29 4.74 2i9yA9 GLU 84 HB2 0.03 0.11 0.07 -0.04 2.09 2.26 2i9yA9 GLU 84 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.94 2i9yA9 GLU 84 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 2i9yA9 GLU 84 HG3 0.01 0.04 -0.19 -0.04 2.34 2.16 2i9yA9 ALA 85 H -0.03 0.18 0.13 -0.55 8.40 8.14 2i9yA9 ALA 85 HA -0.06 0.05 0.66 -0.75 4.34 4.23 2i9yA9 ALA 85 HB3 -0.05 0.01 0.06 -0.04 1.41 1.40 2i9yA9 LYS 86 H -0.28 0.81 0.54 -0.55 8.42 8.94 2i9yA9 LYS 86 HA -0.20 0.14 1.00 -0.75 4.32 4.51 2i9yA9 LYS 86 HB2 -0.78 0.03 0.07 -0.04 1.87 1.15 2i9yA9 LYS 86 HB3 -0.53 -0.04 -0.06 -0.04 1.79 1.13 2i9yA9 LYS 86 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.29 2i9yA9 LYS 86 HG3 -0.12 -0.03 0.02 -0.04 1.46 1.29 2i9yA9 LYS 86 HD2 -0.09 0.12 -0.88 -0.04 1.69 0.80 2i9yA9 LYS 86 HD3 -0.00 0.05 -0.14 -0.04 1.68 1.55 2i9yA9 LYS 86 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 2i9yA9 LYS 86 HE3 -0.05 -0.04 -0.06 -0.04 2.99 2.81 2i9yA9 VAL 87 H -0.14 0.18 0.24 -0.55 8.24 7.97 2i9yA9 VAL 87 HA -0.03 0.35 1.09 -0.75 4.13 4.78 2i9yA9 VAL 87 HB -0.07 -0.10 0.08 -0.04 2.12 1.99 2i9yA9 VAL 87 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.71 2i9yA9 VAL 87 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 2i9yA9 ALA 88 H 0.31 0.75 0.32 -0.55 8.40 9.24 2i9yA9 ALA 88 HA 0.20 0.08 1.10 -0.75 4.34 4.97 2i9yA9 ALA 88 HB3 0.62 -0.01 0.10 -0.04 1.41 2.07 2i9yA9 LYS 89 H 0.13 0.22 0.25 -0.55 8.42 8.46 2i9yA9 LYS 89 HA 0.53 0.22 1.06 -0.75 4.32 5.38 2i9yA9 LYS 89 HB2 0.10 0.29 0.00 -0.04 1.87 2.22 2i9yA9 LYS 89 HB3 0.27 0.03 -0.03 -0.04 1.79 2.02 2i9yA9 LYS 89 HG2 -0.32 0.08 -0.18 -0.04 1.46 1.00 2i9yA9 LYS 89 HG3 -0.03 -0.10 -0.36 -0.04 1.46 0.92 2i9yA9 LYS 89 HD2 -0.05 -0.11 -0.26 -0.04 1.69 1.23 2i9yA9 LYS 89 HD3 -0.10 0.06 -0.13 -0.04 1.68 1.48 2i9yA9 LYS 89 HE2 -0.44 0.04 -0.11 -0.04 2.99 2.43 2i9yA9 LYS 89 HE3 -0.16 -0.05 -0.12 -0.04 2.99 2.62 2i9yA9 GLU 90 H 0.10 0.40 0.29 -0.55 8.60 8.84 2i9yA9 GLU 90 HA 0.10 0.22 1.10 -0.75 4.29 4.96 2i9yA9 GLU 90 HB2 0.12 0.01 0.01 -0.04 2.09 2.20 2i9yA9 GLU 90 HB3 0.07 -0.05 -0.27 -0.04 1.99 1.70 2i9yA9 GLU 90 HG2 -0.15 0.04 0.00 -0.04 2.34 2.19 2i9yA9 GLU 90 HG3 -0.11 -0.04 -0.12 -0.04 2.34 2.02 2i9yA9 ARG 91 H 0.09 0.73 0.40 -0.55 8.46 9.13 2i9yA9 ARG 91 HA -0.04 0.19 0.85 -0.75 4.34 4.59 2i9yA9 ARG 91 HB2 -0.02 -0.01 -0.12 -0.04 1.90 1.71 2i9yA9 ARG 91 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 2i9yA9 ARG 91 HG2 -0.03 0.15 -0.33 -0.04 1.67 1.42 2i9yA9 ARG 91 HG3 -0.08 0.07 -0.14 -0.04 1.67 1.49 2i9yA9 ARG 91 HD2 -0.05 -0.04 -0.07 -0.04 3.22 3.02 2i9yA9 ARG 91 HD3 -0.02 -0.06 -0.11 -0.04 3.22 2.99 2i9yA9 ILE 92 H -0.01 0.65 0.22 -0.55 8.25 8.57 2i9yA9 ILE 92 HA -0.02 0.16 0.87 -0.75 4.18 4.44 2i9yA9 ILE 92 HB 0.00 -0.01 0.32 -0.04 1.89 2.16 2i9yA9 ILE 92 HG12 0.02 -0.01 0.01 -0.04 1.49 1.47 2i9yA9 ILE 92 HG13 0.04 0.02 0.06 -0.04 1.21 1.29 2i9yA9 ILE 92 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 2i9yA9 ILE 92 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 2i9yA9 GLU 93 H -0.06 0.74 0.46 -0.55 8.60 9.20 2i9yA9 GLU 93 HA -0.02 0.17 0.72 -0.75 4.29 4.41 2i9yA9 GLU 93 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.04 2i9yA9 GLU 93 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.90 2i9yA9 GLU 93 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2i9yA9 GLU 93 HG3 -0.00 -0.02 -0.06 -0.04 2.34 2.22 2i9yA9 ALA 94 H -0.09 0.25 0.29 -0.55 8.40 8.30 2i9yA9 ALA 94 HA -0.04 0.15 0.65 -0.75 4.34 4.35 2i9yA9 ALA 94 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.26 2i9yA9 VAL 95 H -0.03 0.29 0.13 -0.55 8.24 8.08 2i9yA9 VAL 95 HA -0.01 0.30 0.80 -0.75 4.13 4.47 2i9yA9 VAL 95 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 2i9yA9 VAL 95 HG13 0.15 0.01 -0.19 -0.04 0.97 0.90 2i9yA9 VAL 95 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.74 2i9yA9 GLU 96 H 0.04 0.85 0.22 -0.55 8.60 9.16 2i9yA9 GLU 96 HA -0.03 0.25 0.99 -0.75 4.29 4.75 2i9yA9 GLU 96 HB2 0.04 -0.10 0.22 -0.04 2.09 2.21 2i9yA9 GLU 96 HB3 0.01 -0.09 0.11 -0.04 1.99 1.99 2i9yA9 GLU 96 HG2 -0.01 -0.04 -0.20 -0.04 2.34 2.05 2i9yA9 GLU 96 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.29 2i9yA9 PRO 97 HA -0.06 0.16 0.47 -0.51 4.44 4.50 2i9yA9 PRO 97 HB2 -0.34 0.03 0.04 -0.04 2.28 1.97 2i9yA9 PRO 97 HB3 -1.07 0.12 0.11 -0.04 2.02 1.14 2i9yA9 PRO 97 HG2 -0.34 0.07 0.09 -0.04 2.03 1.81 2i9yA9 PRO 97 HG3 -0.59 0.07 0.03 -0.04 2.03 1.49 2i9yA9 PRO 97 HD2 -0.12 0.04 0.27 -0.04 3.68 3.83 2i9yA9 PRO 97 HD3 -0.13 0.40 0.15 -0.04 3.65 4.03 2i9yA9 ASP 98 H -0.01 0.10 -0.09 -0.55 8.40 7.85 2i9yA9 ASP 98 HA 0.28 0.18 0.49 -0.75 4.63 4.82 2i9yA9 ASP 98 HB2 0.05 0.03 0.09 -0.04 2.71 2.83 2i9yA9 ASP 98 HB3 0.03 -0.05 0.09 -0.04 2.70 2.73 2i9yA9 LYS 99 H 0.07 -0.04 -0.24 -0.55 8.42 7.65 2i9yA9 LYS 99 HA 0.05 0.17 0.45 -0.75 4.32 4.23 2i9yA9 LYS 99 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 2i9yA9 LYS 99 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 2i9yA9 LYS 99 HG2 0.01 0.07 -0.06 -0.04 1.46 1.44 2i9yA9 LYS 99 HG3 0.02 -0.13 -0.00 -0.04 1.46 1.31 2i9yA9 LYS 99 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2i9yA9 LYS 99 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 2i9yA9 LYS 99 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 2i9yA9 LYS 99 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2i9yA9 ASN 100 H 0.20 0.09 -0.61 -0.55 8.53 7.66 2i9yA9 ASN 100 HA 0.49 0.07 0.25 -0.75 4.76 4.82 2i9yA9 ASN 100 HB2 0.07 0.35 0.19 -0.04 2.88 3.45 2i9yA9 ASN 100 HB3 0.06 -0.18 0.24 -0.04 2.79 2.88 2i9yA9 ASN 100 HD21 0.08 0.15 -0.03 -0.04 7.03 7.19 2i9yA9 ASN 100 HD22 0.15 -0.08 -0.10 -0.04 7.74 7.66 2i9yA9 LEU 101 H 0.15 0.42 0.09 -0.55 8.37 8.48 2i9yA9 LEU 101 HA -0.02 0.28 1.00 -0.75 4.35 4.86 2i9yA9 LEU 101 HB2 0.00 0.11 -0.15 -0.04 1.64 1.56 2i9yA9 LEU 101 HB3 0.01 -0.16 0.03 -0.04 1.64 1.48 2i9yA9 LEU 101 HG -0.05 -0.05 -0.33 -0.04 1.64 1.18 2i9yA9 LEU 101 HD13 -0.06 0.08 -0.09 -0.04 0.93 0.81 2i9yA9 LEU 101 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.68 2i9yA9 ILE 102 H -0.10 0.72 0.34 -0.55 8.25 8.67 2i9yA9 ILE 102 HA -0.13 0.22 0.78 -0.75 4.18 4.29 2i9yA9 ILE 102 HB 0.02 0.06 -0.05 -0.04 1.89 1.88 2i9yA9 ILE 102 HG12 -1.15 -0.06 -0.25 -0.04 1.49 -0.02 2i9yA9 ILE 102 HG13 -0.29 0.09 0.12 -0.04 1.21 1.09 2i9yA9 ILE 102 HG23 -0.06 -0.01 -0.02 -0.04 0.93 0.80 2i9yA9 ILE 102 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 2i9yA9 THR 103 H -0.21 0.74 0.37 -0.55 8.28 8.63 2i9yA9 THR 103 HA -0.16 0.15 1.03 -0.75 4.39 4.66 2i9yA9 THR 103 HB -0.09 -0.21 0.25 -0.04 4.32 4.24 2i9yA9 THR 103 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 2i9yA9 PHE 104 H 0.02 0.87 0.49 -0.55 8.34 9.17 2i9yA9 PHE 104 HA 0.03 0.15 0.95 -0.75 4.62 5.00 2i9yA9 PHE 104 HB2 0.11 -0.01 0.20 -0.04 3.15 3.41 2i9yA9 PHE 104 HB3 0.13 -0.02 -0.03 -0.04 3.06 3.10 2i9yA9 PHE 104 HD2 0.03 0.02 -0.07 -0.04 7.28 7.22 2i9yA9 PHE 104 HE2 -0.06 -0.00 -0.10 -0.04 7.38 7.18 2i9yA9 PHE 104 HZ 0.09 0.02 -0.10 -0.04 7.32 7.28 2i9yA9 ARG 105 H 0.14 0.70 0.41 -0.55 8.46 9.15 2i9yA9 ARG 105 HA 0.09 0.16 1.12 -0.75 4.34 4.96 2i9yA9 ARG 105 HB2 0.04 -0.04 0.02 -0.04 1.90 1.89 2i9yA9 ARG 105 HB3 0.05 0.02 0.12 -0.04 1.80 1.95 2i9yA9 ARG 105 HG2 0.07 0.20 -0.29 -0.04 1.67 1.61 2i9yA9 ARG 105 HG3 0.06 -0.04 0.05 -0.04 1.67 1.70 2i9yA9 ARG 105 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2i9yA9 ARG 105 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.06 2i9yA9 VAL 106 H 0.16 0.61 0.38 -0.55 8.24 8.84 2i9yA9 VAL 106 HA 0.14 0.17 1.11 -0.75 4.13 4.80 2i9yA9 VAL 106 HB 0.31 -0.04 0.12 -0.04 2.12 2.47 2i9yA9 VAL 106 HG13 0.20 0.04 0.03 -0.04 0.97 1.20 2i9yA9 VAL 106 HG23 0.07 -0.01 0.05 -0.04 0.95 1.02 2i9yA9 ILE 107 H 0.10 0.26 0.13 -0.55 8.25 8.19 2i9yA9 ILE 107 HA 0.06 0.30 1.10 -0.75 4.18 4.89 2i9yA9 ILE 107 HB 0.03 0.02 0.04 -0.04 1.89 1.94 2i9yA9 ILE 107 HG12 0.08 -0.01 -0.31 -0.04 1.49 1.21 2i9yA9 ILE 107 HG13 0.06 0.03 -0.13 -0.04 1.21 1.12 2i9yA9 ILE 107 HG23 0.03 0.01 -0.24 -0.04 0.93 0.69 2i9yA9 ILE 107 HD13 0.15 0.01 -0.32 -0.04 0.88 0.68 2i9yA9 GLU 108 H 0.08 0.24 0.20 -0.55 8.60 8.57 2i9yA9 GLU 108 HA 0.03 0.16 0.38 -0.75 4.29 4.11 2i9yA9 GLU 108 HB2 0.03 0.19 -0.24 -0.04 2.09 2.02 2i9yA9 GLU 108 HB3 0.02 -0.06 -0.11 -0.04 1.99 1.81 2i9yA9 GLU 108 HG2 -0.02 -0.19 0.12 -0.04 2.34 2.22 2i9yA9 GLU 108 HG3 -0.00 0.10 0.12 -0.04 2.34 2.51 2i9yA9 GLY 109 H -0.01 0.23 0.15 -0.55 8.43 8.25 2i9yA9 GLY 109 HA2 -0.03 0.09 0.33 -0.51 4.01 3.89 2i9yA9 GLY 109 HA3 0.00 0.19 1.06 -0.51 4.01 4.75 2i9yA9 ASP 110 H -0.04 0.35 0.30 -0.55 8.40 8.46 2i9yA9 ASP 110 HA -0.07 0.12 0.38 -0.75 4.63 4.31 2i9yA9 ASP 110 HB2 -0.08 0.00 0.26 -0.04 2.71 2.85 2i9yA9 ASP 110 HB3 -0.09 -0.04 0.21 -0.04 2.70 2.74 2i9yA9 LEU 111 H -0.10 0.12 -0.07 -0.55 8.37 7.77 2i9yA9 LEU 111 HA -0.10 0.10 0.32 -0.75 4.35 3.92 2i9yA9 LEU 111 HB2 -0.18 0.05 0.01 -0.04 1.64 1.48 2i9yA9 LEU 111 HB3 -0.31 0.02 0.02 -0.04 1.64 1.33 2i9yA9 LEU 111 HG -0.34 -0.05 0.04 -0.04 1.64 1.25 2i9yA9 LEU 111 HD13 -1.03 0.01 -0.04 -0.04 0.93 -0.16 2i9yA9 LEU 111 HD23 -0.34 0.01 -0.06 -0.04 0.89 0.46 2i9yA9 MET 112 H -0.02 0.18 -0.63 -0.55 8.47 7.45 2i9yA9 MET 112 HA 0.07 0.28 0.27 -0.75 4.52 4.40 2i9yA9 MET 112 HB2 0.03 -0.12 -0.26 -0.04 2.15 1.76 2i9yA9 MET 112 HB3 0.00 0.10 -0.05 -0.04 2.03 2.04 2i9yA9 MET 112 HG2 0.02 -0.04 -0.05 -0.04 2.63 2.52 2i9yA9 MET 112 HG3 0.03 0.04 0.03 -0.04 2.56 2.62 2i9yA9 MET 112 HE3 0.11 -0.03 -0.25 -0.04 2.10 1.90 2i9yA9 LYS 113 H -0.05 0.27 -0.47 -0.55 8.42 7.62 2i9yA9 LYS 113 HA -0.04 0.15 0.66 -0.75 4.32 4.34 2i9yA9 LYS 113 HB2 -0.08 0.14 0.09 -0.04 1.87 1.98 2i9yA9 LYS 113 HB3 -0.06 -0.03 0.12 -0.04 1.79 1.78 2i9yA9 LYS 113 HG2 -0.04 0.03 -0.06 -0.04 1.46 1.35 2i9yA9 LYS 113 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 2i9yA9 LYS 113 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 2i9yA9 LYS 113 HD3 -0.03 0.09 -0.07 -0.04 1.68 1.63 2i9yA9 LYS 113 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2i9yA9 LYS 113 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2i9yA9 GLU 114 H -0.12 0.23 -0.36 -0.55 8.60 7.80 2i9yA9 GLU 114 HA -0.23 0.17 0.95 -0.75 4.29 4.43 2i9yA9 GLU 114 HB2 -0.59 -0.04 0.13 -0.04 2.09 1.55 2i9yA9 GLU 114 HB3 -0.69 0.11 0.15 -0.04 1.99 1.52 2i9yA9 GLU 114 HG2 -0.19 0.10 0.03 -0.04 2.34 2.24 2i9yA9 GLU 114 HG3 -0.19 -0.04 -0.22 -0.04 2.34 1.85 2i9yA9 TYR 115 H -0.06 0.53 0.19 -0.55 8.29 8.40 2i9yA9 TYR 115 HA 0.09 0.09 1.05 -0.75 4.56 5.03 2i9yA9 TYR 115 HB2 0.07 -0.03 -0.09 -0.04 3.06 2.98 2i9yA9 TYR 115 HB3 0.22 0.13 -0.06 -0.04 2.98 3.22 2i9yA9 TYR 115 HD2 0.03 0.09 -0.09 -0.04 7.15 7.13 2i9yA9 TYR 115 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.66 2i9yA9 LYS 116 H 0.16 0.43 0.12 -0.55 8.42 8.57 2i9yA9 LYS 116 HA 0.08 0.24 0.61 -0.75 4.32 4.50 2i9yA9 LYS 116 HB2 0.06 -0.01 0.11 -0.04 1.87 1.99 2i9yA9 LYS 116 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 2i9yA9 LYS 116 HG2 0.09 0.06 -0.27 -0.04 1.46 1.30 2i9yA9 LYS 116 HG3 0.08 -0.04 -0.14 -0.04 1.46 1.31 2i9yA9 LYS 116 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2i9yA9 LYS 116 HD3 0.04 0.08 -0.06 -0.04 1.68 1.70 2i9yA9 LYS 116 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 2i9yA9 LYS 116 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2i9yA9 SER 117 H 0.22 0.22 -0.23 -0.55 8.46 8.13 2i9yA9 SER 117 HA 0.14 0.14 0.38 -0.75 4.49 4.40 2i9yA9 SER 117 HB2 0.09 0.24 0.02 -0.04 3.95 4.26 2i9yA9 SER 117 HB3 0.11 -0.11 0.01 -0.04 3.93 3.90 2i9yA9 PHE 118 H 0.21 0.32 0.09 -0.55 8.34 8.41 2i9yA9 PHE 118 HA 0.08 0.15 0.86 -0.75 4.62 4.95 2i9yA9 PHE 118 HB2 -0.04 0.05 -0.17 -0.04 3.15 2.95 2i9yA9 PHE 118 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 2i9yA9 PHE 118 HD2 -0.34 -0.01 -0.10 -0.04 7.28 6.79 2i9yA9 PHE 118 HE2 -0.36 -0.01 -0.13 -0.04 7.38 6.84 2i9yA9 PHE 118 HZ -0.06 -0.00 -0.11 -0.04 7.32 7.11 2i9yA9 LEU 119 H -0.20 0.70 0.33 -0.55 8.37 8.65 2i9yA9 LEU 119 HA -0.09 0.23 1.13 -0.75 4.35 4.86 2i9yA9 LEU 119 HB2 0.02 -0.04 -0.07 -0.04 1.64 1.50 2i9yA9 LEU 119 HB3 -0.01 0.02 0.13 -0.04 1.64 1.73 2i9yA9 LEU 119 HG 0.03 0.19 -0.04 -0.04 1.64 1.78 2i9yA9 LEU 119 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2i9yA9 LEU 119 HD23 0.01 -0.02 -0.28 -0.04 0.89 0.56 2i9yA9 LEU 120 H -0.00 0.74 0.42 -0.55 8.37 8.98 2i9yA9 LEU 120 HA -0.01 0.29 1.33 -0.75 4.35 5.20 2i9yA9 LEU 120 HB2 0.22 0.05 -0.05 -0.04 1.64 1.82 2i9yA9 LEU 120 HB3 -0.24 -0.08 -0.11 -0.04 1.64 1.17 2i9yA9 LEU 120 HG 0.46 -0.01 -0.07 -0.04 1.64 1.98 2i9yA9 LEU 120 HD13 0.71 -0.01 -0.12 -0.04 0.93 1.47 2i9yA9 LEU 120 HD23 0.12 0.05 -0.02 -0.04 0.89 1.00 2i9yA9 THR 121 H 0.14 0.85 0.49 -0.55 8.28 9.21 2i9yA9 THR 121 HA -0.03 0.17 1.31 -0.75 4.39 5.09 2i9yA9 THR 121 HB 0.07 0.01 0.15 -0.04 4.32 4.50 2i9yA9 THR 121 HG23 -0.06 0.00 -0.16 -0.04 1.22 0.96 2i9yA9 ILE 122 H -0.16 0.71 0.43 -0.55 8.25 8.68 2i9yA9 ILE 122 HA -0.22 0.49 1.20 -0.75 4.18 4.89 2i9yA9 ILE 122 HB -0.73 -0.03 -0.04 -0.04 1.89 1.05 2i9yA9 ILE 122 HG12 -0.09 0.06 0.10 -0.04 1.49 1.53 2i9yA9 ILE 122 HG13 -0.22 -0.01 -0.09 -0.04 1.21 0.85 2i9yA9 ILE 122 HG23 -1.24 -0.03 -0.18 -0.04 0.93 -0.56 2i9yA9 ILE 122 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.49 2i9yA9 GLN 123 H -0.17 0.39 0.28 -0.55 8.47 8.43 2i9yA9 GLN 123 HA -0.17 0.31 0.97 -0.75 4.36 4.73 2i9yA9 GLN 123 HB2 -0.05 -0.07 -0.16 -0.04 2.15 1.83 2i9yA9 GLN 123 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 2i9yA9 GLN 123 HG2 -0.01 0.03 -0.20 -0.04 2.40 2.19 2i9yA9 GLN 123 HG3 -0.03 0.17 -0.19 -0.04 2.39 2.31 2i9yA9 GLN 123 HE21 0.01 0.41 -0.09 -0.04 6.97 7.25 2i9yA9 GLN 123 HE22 -0.01 -0.12 -0.05 -0.04 7.69 7.47 2i9yA9 VAL 124 H -0.32 0.64 0.32 -0.55 8.24 8.34 2i9yA9 VAL 124 HA -0.24 0.19 0.96 -0.75 4.13 4.28 2i9yA9 VAL 124 HB -0.56 0.05 0.15 -0.04 2.12 1.72 2i9yA9 VAL 124 HG13 -0.16 -0.03 -0.19 -0.04 0.97 0.55 2i9yA9 VAL 124 HG23 -0.82 -0.01 -0.08 -0.04 0.95 0.00 2i9yA9 THR 125 H -0.12 0.61 0.37 -0.55 8.28 8.59 2i9yA9 THR 125 HA -0.01 0.24 0.83 -0.75 4.39 4.70 2i9yA9 THR 125 HB 0.04 0.03 -0.22 -0.04 4.32 4.13 2i9yA9 THR 125 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 2i9yA9 PRO 126 HA 0.00 -0.06 0.67 -0.51 4.44 4.55 2i9yA9 PRO 126 HB2 0.01 0.09 0.09 -0.04 2.28 2.44 2i9yA9 PRO 126 HB3 0.01 -0.09 0.16 -0.04 2.02 2.07 2i9yA9 PRO 126 HG2 0.01 0.08 0.21 -0.04 2.03 2.29 2i9yA9 PRO 126 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2i9yA9 PRO 126 HD2 0.01 0.19 0.25 -0.04 3.68 4.09 2i9yA9 PRO 126 HD3 0.02 0.07 0.11 -0.04 3.65 3.81 2i9yA9 LYS 127 H -0.01 0.07 0.35 -0.55 8.42 8.28 2i9yA9 LYS 127 HA 0.02 0.29 1.08 -0.75 4.32 4.95 2i9yA9 LYS 127 HB2 0.03 0.03 -0.13 -0.04 1.87 1.76 2i9yA9 LYS 127 HB3 -0.01 -0.08 0.15 -0.04 1.79 1.81 2i9yA9 LYS 127 HG2 0.02 0.01 -0.17 -0.04 1.46 1.29 2i9yA9 LYS 127 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 2i9yA9 LYS 127 HD2 0.14 0.01 -0.04 -0.04 1.69 1.76 2i9yA9 LYS 127 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 2i9yA9 LYS 127 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 2i9yA9 LYS 127 HE3 0.13 -0.02 -0.05 -0.04 2.99 3.01 2i9yA9 PRO 128 HA 0.01 0.11 0.64 -0.51 4.44 4.68 2i9yA9 PRO 128 HB2 0.00 0.16 0.02 -0.04 2.28 2.42 2i9yA9 PRO 128 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2i9yA9 PRO 128 HG2 -0.00 -0.01 -0.29 -0.04 2.03 1.68 2i9yA9 PRO 128 HG3 0.00 0.03 -0.06 -0.04 2.03 1.96 2i9yA9 PRO 128 HD2 -0.01 0.28 0.22 -0.04 3.68 4.13 2i9yA9 PRO 128 HD3 -0.01 0.03 0.21 -0.04 3.65 3.83 2i9yA9 GLY 129 H 0.00 0.50 0.14 -0.55 8.43 8.53 2i9yA9 GLY 129 HA2 0.01 -0.14 0.32 -0.51 4.01 3.69 2i9yA9 GLY 129 HA3 0.01 0.25 0.84 -0.51 4.01 4.60 2i9yA9 GLY 130 H 0.01 0.05 0.13 -0.55 8.43 8.07 2i9yA9 GLY 130 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 2i9yA9 GLY 130 HA3 0.01 0.18 0.40 -0.51 4.01 4.09 2i9yA9 PRO 131 HA 0.01 0.10 0.18 -0.51 4.44 4.23 2i9yA9 PRO 131 HB2 0.00 0.04 0.26 -0.04 2.28 2.54 2i9yA9 PRO 131 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 2i9yA9 PRO 131 HG2 0.00 0.06 -0.01 -0.04 2.03 2.05 2i9yA9 PRO 131 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 2i9yA9 PRO 131 HD2 0.01 0.30 0.21 -0.04 3.68 4.15 2i9yA9 PRO 131 HD3 0.01 0.03 0.17 -0.04 3.65 3.82 2i9yA9 GLY 132 H 0.01 0.35 -1.47 -0.55 8.43 6.77 2i9yA9 GLY 132 HA2 0.00 0.27 0.64 -0.51 4.01 4.41 2i9yA9 GLY 132 HA3 0.00 0.00 0.18 -0.51 4.01 3.69 2i9yA9 SER 133 H -0.00 0.84 0.31 -0.55 8.46 9.06 2i9yA9 SER 133 HA -0.02 -0.02 0.97 -0.75 4.49 4.66 2i9yA9 SER 133 HB2 -0.01 0.06 0.02 -0.04 3.95 3.97 2i9yA9 SER 133 HB3 -0.03 0.05 0.02 -0.04 3.93 3.92 2i9yA9 ILE 134 H -0.07 0.36 0.37 -0.55 8.25 8.36 2i9yA9 ILE 134 HA -0.07 0.23 1.04 -0.75 4.18 4.62 2i9yA9 ILE 134 HB -0.18 0.01 0.16 -0.04 1.89 1.85 2i9yA9 ILE 134 HG12 -0.03 -0.10 -0.07 -0.04 1.49 1.25 2i9yA9 ILE 134 HG13 -0.02 0.03 -0.05 -0.04 1.21 1.13 2i9yA9 ILE 134 HG23 -0.30 -0.00 -0.22 -0.04 0.93 0.37 2i9yA9 ILE 134 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 2i9yA9 VAL 135 H -0.06 0.78 0.44 -0.55 8.24 8.85 2i9yA9 VAL 135 HA -0.25 0.33 1.18 -0.75 4.13 4.64 2i9yA9 VAL 135 HB -0.15 -0.02 -0.05 -0.04 2.12 1.86 2i9yA9 VAL 135 HG13 0.28 0.02 0.03 -0.04 0.97 1.26 2i9yA9 VAL 135 HG23 -0.47 -0.01 -0.27 -0.04 0.95 0.17 2i9yA9 HIS 136 H -0.16 0.71 0.32 -0.55 8.41 8.74 2i9yA9 HIS 136 HA 0.13 0.14 0.93 -0.75 4.63 5.07 2i9yA9 HIS 136 HB2 -0.02 -0.02 0.24 -0.04 3.26 3.42 2i9yA9 HIS 136 HB3 0.06 0.02 0.03 -0.04 3.20 3.26 2i9yA9 HIS 136 HD2 -0.03 0.08 0.02 -0.04 6.97 6.99 2i9yA9 HIS 136 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 2i9yA9 TRP 137 H 0.47 0.66 0.45 -0.55 7.97 9.00 2i9yA9 TRP 137 HA 0.13 0.19 1.01 -0.75 4.62 5.20 2i9yA9 TRP 137 HB2 0.08 -0.08 0.15 -0.04 3.23 3.35 2i9yA9 TRP 137 HB3 0.10 -0.01 -0.05 -0.04 3.23 3.23 2i9yA9 TRP 137 HD1 0.03 0.11 -0.04 -0.04 7.22 7.28 2i9yA9 TRP 137 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.06 2i9yA9 TRP 137 HE3 0.14 0.00 -0.13 -0.04 7.59 7.57 2i9yA9 TRP 137 HZ2 -0.01 -0.02 -0.10 -0.04 7.44 7.27 2i9yA9 TRP 137 HZ3 0.11 -0.01 -0.11 -0.04 7.13 7.07 2i9yA9 TRP 137 HH2 -0.08 -0.04 -0.08 -0.04 7.19 6.96 2i9yA9 HIS 138 H 0.25 0.73 0.36 -0.55 8.41 9.20 2i9yA9 HIS 138 HA 0.14 0.14 1.13 -0.75 4.63 5.29 2i9yA9 HIS 138 HB2 0.06 0.00 -0.05 -0.04 3.26 3.24 2i9yA9 HIS 138 HB3 0.04 0.08 0.26 -0.04 3.20 3.54 2i9yA9 HIS 138 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.82 2i9yA9 HIS 138 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2i9yA9 LEU 139 H -0.02 0.69 0.39 -0.55 8.37 8.89 2i9yA9 LEU 139 HA -0.06 0.16 1.10 -0.75 4.35 4.79 2i9yA9 LEU 139 HB2 0.14 0.02 0.20 -0.04 1.64 1.96 2i9yA9 LEU 139 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.48 2i9yA9 LEU 139 HG 0.20 -0.01 -0.16 -0.04 1.64 1.62 2i9yA9 LEU 139 HD13 0.29 -0.05 -0.31 -0.04 0.93 0.82 2i9yA9 LEU 139 HD23 0.23 -0.01 -0.13 -0.04 0.89 0.94 2i9yA9 GLU 140 H -0.10 0.74 0.41 -0.55 8.60 9.10 2i9yA9 GLU 140 HA -0.06 0.22 1.00 -0.75 4.29 4.69 2i9yA9 GLU 140 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 2i9yA9 GLU 140 HB3 -0.05 -0.00 0.03 -0.04 1.99 1.93 2i9yA9 GLU 140 HG2 -0.18 0.03 -0.01 -0.04 2.34 2.13 2i9yA9 GLU 140 HG3 -0.37 -0.06 -0.44 -0.04 2.34 1.43 2i9yA9 TYR 141 H -0.27 0.71 0.38 -0.55 8.29 8.55 2i9yA9 TYR 141 HA 0.03 0.17 0.95 -0.75 4.56 4.95 2i9yA9 TYR 141 HB2 0.08 0.10 0.07 -0.04 3.06 3.28 2i9yA9 TYR 141 HB3 0.06 -0.08 -0.14 -0.04 2.98 2.79 2i9yA9 TYR 141 HD2 -0.02 -0.04 -0.36 -0.04 7.15 6.68 2i9yA9 TYR 141 HE2 0.08 -0.03 -0.32 -0.04 6.85 6.54 2i9yA9 GLU 142 H 0.24 0.79 0.34 -0.55 8.60 9.42 2i9yA9 GLU 142 HA 0.05 0.12 0.75 -0.75 4.29 4.46 2i9yA9 GLU 142 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 2i9yA9 GLU 142 HB3 0.13 -0.11 0.18 -0.04 1.99 2.16 2i9yA9 GLU 142 HG2 0.06 -0.01 -0.09 -0.04 2.34 2.27 2i9yA9 GLU 142 HG3 0.08 0.16 -0.25 -0.04 2.34 2.29 2i9yA9 LYS 143 H 0.10 0.72 0.26 -0.55 8.42 8.95 2i9yA9 LYS 143 HA 0.25 0.07 0.67 -0.75 4.32 4.57 2i9yA9 LYS 143 HB2 0.08 0.06 0.14 -0.04 1.87 2.11 2i9yA9 LYS 143 HB3 0.07 -0.07 -0.17 -0.04 1.79 1.59 2i9yA9 LYS 143 HG2 0.12 -0.12 -0.04 -0.04 1.46 1.38 2i9yA9 LYS 143 HG3 0.23 0.03 0.05 -0.04 1.46 1.72 2i9yA9 LYS 143 HD2 0.37 -0.05 -0.12 -0.04 1.69 1.85 2i9yA9 LYS 143 HD3 0.06 0.22 0.01 -0.04 1.68 1.93 2i9yA9 LYS 143 HE2 0.47 -0.04 -0.06 -0.04 2.99 3.31 2i9yA9 LYS 143 HE3 0.21 -0.02 -0.10 -0.04 2.99 3.04 2i9yA9 ILE 144 H 0.02 0.44 0.31 -0.55 8.25 8.47 2i9yA9 ILE 144 HA 0.03 0.14 0.77 -0.75 4.18 4.36 2i9yA9 ILE 144 HB -0.03 0.02 0.06 -0.04 1.89 1.90 2i9yA9 ILE 144 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 2i9yA9 ILE 144 HG13 0.01 -0.06 -0.33 -0.04 1.21 0.79 2i9yA9 ILE 144 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2i9yA9 ILE 144 HD13 -0.02 0.08 -0.37 -0.04 0.88 0.53 2i9yA9 SER 145 H -0.01 0.34 0.20 -0.55 8.46 8.45 2i9yA9 SER 145 HA 0.01 0.18 0.37 -0.75 4.49 4.30 2i9yA9 SER 145 HB2 -0.00 0.24 -0.11 -0.04 3.95 4.04 2i9yA9 SER 145 HB3 -0.01 -0.03 -0.07 -0.04 3.93 3.78 2i9yA9 GLU 146 H 0.01 0.21 0.19 -0.55 8.60 8.46 2i9yA9 GLU 146 HA 0.03 0.16 0.60 -0.75 4.29 4.32 2i9yA9 GLU 146 HB2 0.00 -0.01 0.18 -0.04 2.09 2.22 2i9yA9 GLU 146 HB3 0.01 0.08 0.06 -0.04 1.99 2.09 2i9yA9 GLU 146 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 2i9yA9 GLU 146 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 2i9yA9 GLU 147 H -0.01 0.06 0.05 -0.55 8.60 8.16 2i9yA9 GLU 147 HA -0.02 0.13 0.42 -0.75 4.29 4.06 2i9yA9 GLU 147 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 2i9yA9 GLU 147 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 2i9yA9 GLU 147 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 2i9yA9 GLU 147 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2i9yA9 VAL 148 H -0.02 -0.04 -0.85 -0.55 8.24 6.78 2i9yA9 VAL 148 HA 0.02 0.24 0.85 -0.75 4.13 4.48 2i9yA9 VAL 148 HB -0.09 0.06 0.22 -0.04 2.12 2.26 2i9yA9 VAL 148 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 2i9yA9 VAL 148 HG23 -0.09 0.02 0.01 -0.04 0.95 0.84 2i9yA9 ALA 149 H -0.02 0.37 -0.24 -0.55 8.40 7.96 2i9yA9 ALA 149 HA -0.20 0.08 0.61 -0.75 4.34 4.07 2i9yA9 ALA 149 HB3 0.15 0.02 0.14 -0.04 1.41 1.68 2i9yA9 HIS 150 H 0.23 0.17 0.06 -0.55 8.41 8.32 2i9yA9 HIS 150 HA 0.04 0.28 0.93 -0.75 4.63 5.12 2i9yA9 HIS 150 HB2 -0.01 0.04 0.14 -0.04 3.26 3.40 2i9yA9 HIS 150 HB3 0.00 -0.26 0.13 -0.04 3.20 3.02 2i9yA9 HIS 150 HD2 -0.08 0.12 -0.66 -0.04 6.97 6.31 2i9yA9 HIS 150 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 2i9yA9 PRO 151 HA 0.06 0.08 0.49 -0.51 4.44 4.56 2i9yA9 PRO 151 HB2 0.06 0.04 0.01 -0.04 2.28 2.36 2i9yA9 PRO 151 HB3 0.11 0.07 0.07 -0.04 2.02 2.23 2i9yA9 PRO 151 HG2 0.09 0.12 0.03 -0.04 2.03 2.23 2i9yA9 PRO 151 HG3 0.21 0.05 -0.01 -0.04 2.03 2.23 2i9yA9 PRO 151 HD2 0.03 0.16 0.11 -0.04 3.68 3.95 2i9yA9 PRO 151 HD3 0.13 0.14 -0.34 -0.04 3.65 3.55 2i9yA9 GLU 152 H 0.06 0.18 -0.25 -0.55 8.60 8.04 2i9yA9 GLU 152 HA 0.03 0.10 0.34 -0.75 4.29 4.00 2i9yA9 GLU 152 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 2i9yA9 GLU 152 HB3 0.09 -0.02 0.06 -0.04 1.99 2.08 2i9yA9 GLU 152 HG2 0.05 0.05 -0.03 -0.04 2.34 2.37 2i9yA9 GLU 152 HG3 0.05 -0.01 -0.22 -0.04 2.34 2.12 2i9yA9 THR 153 H 0.10 0.19 -0.25 -0.55 8.28 7.77 2i9yA9 THR 153 HA 0.01 0.10 0.32 -0.75 4.39 4.07 2i9yA9 THR 153 HB -0.05 -0.00 0.02 -0.04 4.32 4.24 2i9yA9 THR 153 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2i9yA9 LEU 154 H 0.00 0.28 -0.35 -0.55 8.37 7.75 2i9yA9 LEU 154 HA -0.04 0.03 0.36 -0.75 4.35 3.94 2i9yA9 LEU 154 HB2 -0.04 0.15 0.13 -0.04 1.64 1.84 2i9yA9 LEU 154 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.53 2i9yA9 LEU 154 HG -0.09 0.27 0.08 -0.04 1.64 1.86 2i9yA9 LEU 154 HD13 -0.60 -0.01 -0.10 -0.04 0.93 0.18 2i9yA9 LEU 154 HD23 -0.65 -0.02 -0.07 -0.04 0.89 0.10 2i9yA9 LEU 155 H -0.01 0.54 -0.14 -0.55 8.37 8.22 2i9yA9 LEU 155 HA -0.11 0.03 0.41 -0.75 4.35 3.92 2i9yA9 LEU 155 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 2i9yA9 LEU 155 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 2i9yA9 LEU 155 HG 0.00 0.09 0.03 -0.04 1.64 1.71 2i9yA9 LEU 155 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2i9yA9 LEU 155 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2i9yA9 GLN 156 H -0.01 0.38 -0.27 -0.55 8.47 8.02 2i9yA9 GLN 156 HA -0.07 0.12 0.75 -0.75 4.36 4.40 2i9yA9 GLN 156 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 2i9yA9 GLN 156 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 2i9yA9 GLN 156 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 2i9yA9 GLN 156 HG3 0.01 0.07 0.19 -0.04 2.39 2.62 2i9yA9 GLN 156 HE21 -0.14 -0.01 -0.05 -0.04 6.97 6.73 2i9yA9 GLN 156 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 2i9yA9 PHE 157 H 0.08 0.57 -0.22 -0.55 8.34 8.22 2i9yA9 PHE 157 HA -0.09 0.00 0.41 -0.75 4.62 4.18 2i9yA9 PHE 157 HB2 -0.07 0.03 0.08 -0.04 3.15 3.16 2i9yA9 PHE 157 HB3 -0.06 0.14 0.18 -0.04 3.06 3.28 2i9yA9 PHE 157 HD2 0.10 0.02 -0.08 -0.04 7.28 7.27 2i9yA9 PHE 157 HE2 0.32 -0.00 -0.09 -0.04 7.38 7.57 2i9yA9 PHE 157 HZ 0.32 0.01 -0.09 -0.04 7.32 7.51 2i9yA9 CYS 158 H -0.14 0.59 -0.16 -0.55 8.50 8.25 2i9yA9 CYS 158 HA -0.87 0.03 0.31 -0.75 4.58 3.30 2i9yA9 CYS 158 HB2 -2.70 -0.04 -0.02 -0.04 2.97 0.17 2i9yA9 CYS 158 HB3 -0.71 0.01 0.01 -0.04 2.97 2.24 2i9yA9 VAL 159 H -0.31 0.42 -0.35 -0.55 8.24 7.45 2i9yA9 VAL 159 HA -0.24 0.03 0.39 -0.75 4.13 3.56 2i9yA9 VAL 159 HB -0.18 0.08 0.11 -0.04 2.12 2.09 2i9yA9 VAL 159 HG13 -0.11 0.04 0.05 -0.04 0.97 0.91 2i9yA9 VAL 159 HG23 -0.10 -0.01 0.01 -0.04 0.95 0.81 2i9yA9 GLU 160 H -0.23 0.48 -0.23 -0.55 8.60 8.09 2i9yA9 GLU 160 HA -0.18 0.04 0.43 -0.75 4.29 3.82 2i9yA9 GLU 160 HB2 -0.32 0.12 0.16 -0.04 2.09 2.00 2i9yA9 GLU 160 HB3 -0.29 -0.05 0.01 -0.04 1.99 1.62 2i9yA9 GLU 160 HG2 -0.09 -0.06 0.02 -0.04 2.34 2.17 2i9yA9 GLU 160 HG3 -0.11 0.47 0.13 -0.04 2.34 2.79 2i9yA9 VAL 161 H -0.37 0.57 -0.14 -0.55 8.24 7.74 2i9yA9 VAL 161 HA -0.31 0.01 0.37 -0.75 4.13 3.45 2i9yA9 VAL 161 HB 0.16 0.11 0.07 -0.04 2.12 2.42 2i9yA9 VAL 161 HG13 0.25 -0.01 -0.11 -0.04 0.97 1.06 2i9yA9 VAL 161 HG23 -0.59 0.07 -0.01 -0.04 0.95 0.38 2i9yA9 SER 162 H -0.03 0.51 -0.32 -0.55 8.46 8.07 2i9yA9 SER 162 HA 0.24 -0.02 0.33 -0.75 4.49 4.29 2i9yA9 SER 162 HB2 -0.02 0.22 0.15 -0.04 3.95 4.25 2i9yA9 SER 162 HB3 0.11 -0.06 -0.02 -0.04 3.93 3.91 2i9yA9 LYS 163 H -0.08 0.45 -0.34 -0.55 8.42 7.89 2i9yA9 LYS 163 HA -0.06 0.01 0.47 -0.75 4.32 4.00 2i9yA9 LYS 163 HB2 -0.14 0.17 0.17 -0.04 1.87 2.03 2i9yA9 LYS 163 HB3 -0.10 -0.05 0.05 -0.04 1.79 1.64 2i9yA9 LYS 163 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.33 2i9yA9 LYS 163 HG3 -0.09 0.33 0.12 -0.04 1.46 1.78 2i9yA9 LYS 163 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 2i9yA9 LYS 163 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.53 2i9yA9 LYS 163 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2i9yA9 LYS 163 HE3 -0.08 0.01 -0.12 -0.04 2.99 2.76 2i9yA9 GLU 164 H -0.17 0.44 -0.11 -0.55 8.60 8.21 2i9yA9 GLU 164 HA -0.28 0.02 0.34 -0.75 4.29 3.61 2i9yA9 GLU 164 HB2 -0.16 0.13 0.16 -0.04 2.09 2.19 2i9yA9 GLU 164 HB3 -0.22 -0.02 -0.01 -0.04 1.99 1.70 2i9yA9 GLU 164 HG2 -0.38 0.34 0.05 -0.04 2.34 2.31 2i9yA9 GLU 164 HG3 -0.74 -0.07 -0.05 -0.04 2.34 1.44 2i9yA9 ILE 165 H -0.01 0.62 -0.17 -0.55 8.25 8.14 2i9yA9 ILE 165 HA 0.14 0.09 0.39 -0.75 4.18 4.05 2i9yA9 ILE 165 HB 0.22 0.01 0.02 -0.04 1.89 2.10 2i9yA9 ILE 165 HG12 0.40 -0.01 -0.09 -0.04 1.49 1.74 2i9yA9 ILE 165 HG13 0.26 -0.03 -0.23 -0.04 1.21 1.17 2i9yA9 ILE 165 HG23 0.14 0.05 0.02 -0.04 0.93 1.10 2i9yA9 ILE 165 HD13 0.21 0.00 -0.02 -0.04 0.88 1.03 2i9yA9 ASP 166 H 0.01 0.48 -0.18 -0.55 8.40 8.17 2i9yA9 ASP 166 HA 0.04 -0.04 0.35 -0.75 4.63 4.22 2i9yA9 ASP 166 HB2 0.01 0.11 0.20 -0.04 2.71 3.00 2i9yA9 ASP 166 HB3 -0.03 0.14 0.21 -0.04 2.70 2.98 2i9yA9 GLU 167 H -0.12 0.63 -0.22 -0.55 8.60 8.35 2i9yA9 GLU 167 HA -0.06 -0.05 0.46 -0.75 4.29 3.89 2i9yA9 GLU 167 HB2 -0.28 0.21 0.13 -0.04 2.09 2.11 2i9yA9 GLU 167 HB3 -0.13 -0.05 0.03 -0.04 1.99 1.80 2i9yA9 GLU 167 HG2 -0.11 0.16 0.08 -0.04 2.34 2.43 2i9yA9 GLU 167 HG3 -0.12 -0.04 -0.00 -0.04 2.34 2.13 2i9yA9 HIS 168 H -0.18 0.36 -0.39 -0.55 8.41 7.66 2i9yA9 HIS 168 HA -0.04 0.05 0.51 -0.75 4.63 4.39 2i9yA9 HIS 168 HB2 -0.03 0.10 0.11 -0.04 3.26 3.41 2i9yA9 HIS 168 HB3 -0.10 -0.01 0.03 -0.04 3.20 3.08 2i9yA9 HIS 168 HD2 0.02 -0.09 -0.10 -0.04 6.97 6.75 2i9yA9 HIS 168 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.60 2i9yA9 LEU 169 H 0.06 0.33 -0.23 -0.55 8.37 7.98 2i9yA9 LEU 169 HA 0.04 0.12 0.56 -0.75 4.35 4.32 2i9yA9 LEU 169 HB2 0.06 0.07 0.09 -0.04 1.64 1.82 2i9yA9 LEU 169 HB3 0.06 -0.10 -0.09 -0.04 1.64 1.47 2i9yA9 LEU 169 HG 0.10 0.03 -0.38 -0.04 1.64 1.34 2i9yA9 LEU 169 HD13 0.14 0.02 -0.19 -0.04 0.93 0.87 2i9yA9 LEU 169 HD23 0.17 -0.03 -0.21 -0.04 0.89 0.79 2i9yA9 LEU 170 H 0.02 0.53 -0.01 -0.55 8.37 8.36 2i9yA9 LEU 170 HA 0.02 0.01 0.45 -0.75 4.35 4.07 2i9yA9 LEU 170 HB2 -0.00 -0.00 0.10 -0.04 1.64 1.69 2i9yA9 LEU 170 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 2i9yA9 LEU 170 HG 0.00 0.24 -0.02 -0.04 1.64 1.82 2i9yA9 LEU 170 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2i9yA9 LEU 170 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2i9yA9 ALA 171 H 0.01 0.45 -0.19 -0.55 8.40 8.12 2i9yA9 ALA 171 HA 0.02 0.02 0.36 -0.75 4.34 3.99 2i9yA9 ALA 171 HB3 0.02 0.06 -0.01 -0.04 1.41 1.44 2i9yA9 GLU 172 H 0.01 0.16 0.03 -0.55 8.60 8.26 2i9yA9 GLU 172 HA 0.04 0.21 0.81 -0.75 4.29 4.60 2i9yA9 GLU 172 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 2i9yA9 GLU 172 HB3 0.02 0.17 -0.11 -0.04 1.99 2.03 2i9yA9 GLU 172 HG2 0.00 -0.04 -0.13 -0.04 2.34 2.13 2i9yA9 GLU 172 HG3 0.00 -0.04 -0.12 -0.04 2.34 2.14 2i9yA9 GLU 173 H 0.03 0.21 0.03 -0.55 8.60 8.33 2i9yA9 GLU 173 HA 0.01 0.26 0.63 -0.75 4.29 4.44 2i9yA9 GLU 173 HB2 0.03 0.00 0.06 -0.04 2.09 2.15 2i9yA9 GLU 173 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2i9yA9 GLU 173 HG2 0.02 0.05 -0.18 -0.04 2.34 2.19 2i9yA9 GLU 173 HG3 0.04 -0.02 -0.25 -0.04 2.34 2.07