============================================================================= 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 5.991 4.469 3.312 -99.200 -91.000 HIS 24 0.900 8.584 9.131 10.129 -99.200 -91.000 HIS 25 0.900 10.687 13.948 5.743 -99.200 -91.000 PHE 27 1.000 0.727 8.229 9.201 -99.200 -91.000 HIS 32 0.900 0.811 15.163 -4.250 -99.200 -91.000 HIS 33 0.900 0.762 21.840 -0.262 -99.200 -91.000 HIS 48 0.900 -5.773 17.733 6.357 -99.200 -91.000 TRP 52 1.040 -9.758 10.005 6.182 -99.200 -91.000 TRP6 52 1.020 -11.954 10.851 6.130 -99.200 -91.000 PHE 60 1.000 -10.762 4.415 -1.139 -99.200 -91.000 TRP 61 1.040 -1.869 4.347 -0.436 -99.200 -91.000 TRP6 61 1.020 0.457 4.014 -0.253 -99.200 -91.000 TYR 63 0.840 -2.370 0.336 -8.091 -99.200 -91.000 HIS 65 0.900 0.026 -2.957 -14.153 -99.200 -91.000 PHE 88 1.000 -0.571 -0.116 2.808 -99.200 -91.000 TYR 99 0.840 -6.399 -13.572 -2.908 -99.200 -91.000 PHE 102 1.000 -3.629 -8.948 0.066 -99.200 -91.000 HIS 120 0.900 12.391 -6.231 5.058 -99.200 -91.000 TRP 121 1.040 6.084 -4.951 -0.605 -99.200 -91.000 TRP6 121 1.020 4.017 -3.945 -1.083 -99.200 -91.000 HIS 122 0.900 6.748 -8.536 6.805 -99.200 -91.000 TYR 125 0.840 -2.449 -14.684 0.580 -99.200 -91.000 HIS 134 0.900 -5.428 -18.494 -9.435 -99.200 -91.000 PHE 141 1.000 -2.412 -4.391 -4.242 -99.200 -91.000 HIS 152 0.900 3.891 10.251 -4.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i9yA12 THR 17 H -0.00 0.10 0.05 -0.55 8.28 7.87 2i9yA12 THR 17 HA -0.00 -0.08 0.22 -0.75 4.39 3.77 2i9yA12 THR 17 HB -0.00 -0.04 0.09 -0.04 4.32 4.32 2i9yA12 THR 17 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.05 2i9yA12 GLU 18 H -0.00 0.11 0.09 -0.55 8.60 8.25 2i9yA12 GLU 18 HA -0.01 0.09 0.59 -0.75 4.29 4.21 2i9yA12 GLU 18 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 2i9yA12 GLU 18 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.93 2i9yA12 GLU 18 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 2i9yA12 GLU 18 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2i9yA12 ALA 19 H -0.01 0.28 0.06 -0.55 8.40 8.19 2i9yA12 ALA 19 HA -0.01 0.08 0.54 -0.75 4.34 4.20 2i9yA12 ALA 19 HB3 -0.01 0.04 0.00 -0.04 1.41 1.40 2i9yA12 SER 20 H -0.01 0.19 0.08 -0.55 8.46 8.18 2i9yA12 SER 20 HA -0.01 0.13 0.41 -0.75 4.49 4.27 2i9yA12 SER 20 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.01 2i9yA12 SER 20 HB3 -0.01 0.08 0.05 -0.04 3.93 4.02 2i9yA12 SER 21 H -0.01 0.04 -0.01 -0.55 8.46 7.93 2i9yA12 SER 21 HA -0.00 0.27 0.71 -0.75 4.49 4.71 2i9yA12 SER 21 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2i9yA12 SER 21 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 2i9yA12 LEU 22 H -0.01 0.04 -0.70 -0.55 8.37 7.15 2i9yA12 LEU 22 HA -0.01 0.01 0.18 -0.75 4.35 3.78 2i9yA12 LEU 22 HB2 0.01 0.26 -0.01 -0.04 1.64 1.85 2i9yA12 LEU 22 HB3 0.01 -0.15 0.20 -0.04 1.64 1.66 2i9yA12 LEU 22 HG -0.00 0.15 -0.15 -0.04 1.64 1.60 2i9yA12 LEU 22 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2i9yA12 LEU 22 HD23 -0.01 -0.06 -0.02 -0.04 0.89 0.76 2i9yA12 VAL 23 H -0.03 -0.08 -0.34 -0.55 8.24 7.23 2i9yA12 VAL 23 HA -0.06 0.24 0.83 -0.75 4.13 4.38 2i9yA12 VAL 23 HB -0.04 -0.10 0.04 -0.04 2.12 1.97 2i9yA12 VAL 23 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 2i9yA12 VAL 23 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 2i9yA12 GLY 24 H -0.30 0.86 0.47 -0.55 8.43 8.92 2i9yA12 GLY 24 HA2 -0.18 0.16 0.88 -0.51 4.01 4.37 2i9yA12 GLY 24 HA3 -0.36 -0.01 0.28 -0.51 4.01 3.42 2i9yA12 LYS 25 H -0.14 0.26 0.22 -0.55 8.42 8.20 2i9yA12 LYS 25 HA -0.12 0.17 0.96 -0.75 4.32 4.57 2i9yA12 LYS 25 HB2 0.02 0.11 0.11 -0.04 1.87 2.07 2i9yA12 LYS 25 HB3 -0.07 -0.03 0.03 -0.04 1.79 1.68 2i9yA12 LYS 25 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.32 2i9yA12 LYS 25 HG3 -0.06 -0.08 -0.08 -0.04 1.46 1.20 2i9yA12 LYS 25 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2i9yA12 LYS 25 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2i9yA12 LYS 25 HE2 0.06 0.07 -0.27 -0.04 2.99 2.82 2i9yA12 LYS 25 HE3 0.03 -0.00 -0.10 -0.04 2.99 2.88 2i9yA12 LEU 26 H 0.22 0.81 0.40 -0.55 8.37 9.25 2i9yA12 LEU 26 HA 0.11 0.17 0.99 -0.75 4.35 4.87 2i9yA12 LEU 26 HB2 0.26 0.01 -0.17 -0.04 1.64 1.69 2i9yA12 LEU 26 HB3 0.27 -0.05 0.03 -0.04 1.64 1.86 2i9yA12 LEU 26 HG 0.08 0.01 -0.28 -0.04 1.64 1.41 2i9yA12 LEU 26 HD13 0.07 -0.01 0.06 -0.04 0.93 1.01 2i9yA12 LEU 26 HD23 0.07 -0.03 -0.08 -0.04 0.89 0.81 2i9yA12 GLU 27 H 0.08 0.25 0.23 -0.55 8.60 8.62 2i9yA12 GLU 27 HA 0.09 0.30 1.09 -0.75 4.29 5.01 2i9yA12 GLU 27 HB2 0.07 -0.05 0.11 -0.04 2.09 2.19 2i9yA12 GLU 27 HB3 0.03 0.09 0.11 -0.04 1.99 2.18 2i9yA12 GLU 27 HG2 0.17 0.01 0.13 -0.04 2.34 2.60 2i9yA12 GLU 27 HG3 0.11 -0.10 -0.36 -0.04 2.34 1.95 2i9yA12 THR 28 H 0.08 0.59 0.39 -0.55 8.28 8.80 2i9yA12 THR 28 HA 0.02 0.16 0.77 -0.75 4.39 4.60 2i9yA12 THR 28 HB -0.02 0.01 -0.15 -0.04 4.32 4.12 2i9yA12 THR 28 HG23 -0.15 -0.01 -0.15 -0.04 1.22 0.88 2i9yA12 ASP 29 H 0.01 0.24 0.23 -0.55 8.40 8.33 2i9yA12 ASP 29 HA 0.13 0.30 1.12 -0.75 4.63 5.43 2i9yA12 ASP 29 HB2 -0.15 0.04 0.03 -0.04 2.71 2.58 2i9yA12 ASP 29 HB3 -0.01 0.00 -0.09 -0.04 2.70 2.57 2i9yA12 VAL 30 H 0.13 0.60 0.37 -0.55 8.24 8.79 2i9yA12 VAL 30 HA 0.01 0.17 0.91 -0.75 4.13 4.47 2i9yA12 VAL 30 HB 0.34 -0.02 0.06 -0.04 2.12 2.47 2i9yA12 VAL 30 HG13 0.05 0.02 -0.06 -0.04 0.97 0.95 2i9yA12 VAL 30 HG23 -0.15 0.00 -0.20 -0.04 0.95 0.56 2i9yA12 GLU 31 H 0.01 0.18 0.18 -0.55 8.60 8.43 2i9yA12 GLU 31 HA -0.01 0.25 1.24 -0.75 4.29 5.01 2i9yA12 GLU 31 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 2i9yA12 GLU 31 HB3 -0.00 0.10 0.06 -0.04 1.99 2.10 2i9yA12 GLU 31 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.30 2i9yA12 GLU 31 HG3 -0.02 -0.02 -0.14 -0.04 2.34 2.12 2i9yA12 ILE 32 H 0.00 0.70 0.41 -0.55 8.25 8.80 2i9yA12 ILE 32 HA 0.04 0.21 1.05 -0.75 4.18 4.72 2i9yA12 ILE 32 HB 0.06 -0.03 0.07 -0.04 1.89 1.95 2i9yA12 ILE 32 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.49 2i9yA12 ILE 32 HG13 0.02 0.10 -0.11 -0.04 1.21 1.18 2i9yA12 ILE 32 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 2i9yA12 ILE 32 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.60 2i9yA12 LYS 33 H 0.04 0.16 0.11 -0.55 8.42 8.18 2i9yA12 LYS 33 HA 0.02 0.45 0.44 -0.75 4.32 4.48 2i9yA12 LYS 33 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 2i9yA12 LYS 33 HB3 0.02 0.04 0.21 -0.04 1.79 2.02 2i9yA12 LYS 33 HG2 0.02 -0.01 0.03 -0.04 1.46 1.45 2i9yA12 LYS 33 HG3 0.02 0.06 -0.05 -0.04 1.46 1.44 2i9yA12 LYS 33 HD2 0.03 -0.20 -0.04 -0.04 1.69 1.43 2i9yA12 LYS 33 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 2i9yA12 LYS 33 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2i9yA12 LYS 33 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 2i9yA12 ALA 34 H 0.04 -0.01 -0.63 -0.55 8.40 7.25 2i9yA12 ALA 34 HA 0.04 0.25 0.86 -0.75 4.34 4.74 2i9yA12 ALA 34 HB3 0.07 0.01 -0.09 -0.04 1.41 1.36 2i9yA12 SER 35 H 0.05 0.16 0.11 -0.55 8.46 8.23 2i9yA12 SER 35 HA 0.04 0.16 0.61 -0.75 4.49 4.55 2i9yA12 SER 35 HB2 0.06 -0.01 0.14 -0.04 3.95 4.10 2i9yA12 SER 35 HB3 0.05 -0.08 0.13 -0.04 3.93 3.99 2i9yA12 ALA 36 H 0.05 0.20 0.11 -0.55 8.40 8.22 2i9yA12 ALA 36 HA 0.09 0.09 0.24 -0.75 4.34 4.00 2i9yA12 ALA 36 HB3 0.04 0.06 -0.11 -0.04 1.41 1.36 2i9yA12 ASP 37 H 0.10 0.05 -0.34 -0.55 8.40 7.67 2i9yA12 ASP 37 HA 0.17 0.12 0.41 -0.75 4.63 4.57 2i9yA12 ASP 37 HB2 0.12 -0.02 0.03 -0.04 2.71 2.80 2i9yA12 ASP 37 HB3 0.21 0.07 0.01 -0.04 2.70 2.94 2i9yA12 LYS 38 H 0.16 0.40 -0.35 -0.55 8.42 8.08 2i9yA12 LYS 38 HA 0.17 0.11 0.38 -0.75 4.32 4.22 2i9yA12 LYS 38 HB2 0.13 0.05 0.06 -0.04 1.87 2.07 2i9yA12 LYS 38 HB3 0.08 0.11 0.06 -0.04 1.79 2.00 2i9yA12 LYS 38 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 2i9yA12 LYS 38 HG3 0.07 -0.11 0.09 -0.04 1.46 1.47 2i9yA12 LYS 38 HD2 0.02 -0.08 0.06 -0.04 1.69 1.65 2i9yA12 LYS 38 HD3 0.05 -0.01 0.05 -0.04 1.68 1.72 2i9yA12 LYS 38 HE2 0.02 -0.02 0.08 -0.04 2.99 3.03 2i9yA12 LYS 38 HE3 -0.04 -0.10 0.07 -0.04 2.99 2.88 2i9yA12 PHE 39 H 0.31 0.22 -0.33 -0.55 8.34 7.98 2i9yA12 PHE 39 HA 0.10 0.08 0.38 -0.75 4.62 4.42 2i9yA12 PHE 39 HB2 0.09 -0.04 0.01 -0.04 3.15 3.17 2i9yA12 PHE 39 HB3 0.10 0.23 0.10 -0.04 3.06 3.45 2i9yA12 PHE 39 HD2 0.09 0.03 -0.15 -0.04 7.28 7.22 2i9yA12 PHE 39 HE2 0.20 -0.01 -0.14 -0.04 7.38 7.39 2i9yA12 PHE 39 HZ 0.20 -0.02 -0.10 -0.04 7.32 7.36 2i9yA12 HIS 40 H 0.36 0.34 -0.25 -0.55 8.41 8.32 2i9yA12 HIS 40 HA 0.10 0.03 0.42 -0.75 4.63 4.42 2i9yA12 HIS 40 HB2 0.13 0.02 0.10 -0.04 3.26 3.48 2i9yA12 HIS 40 HB3 0.10 0.16 0.17 -0.04 3.20 3.58 2i9yA12 HIS 40 HD2 -0.14 0.03 -0.19 -0.04 6.97 6.62 2i9yA12 HIS 40 HE1 0.04 -0.11 -0.03 -0.04 7.75 7.60 2i9yA12 HIS 41 H 0.33 0.48 -0.25 -0.55 8.41 8.42 2i9yA12 HIS 41 HA 0.07 -0.03 0.39 -0.75 4.63 4.31 2i9yA12 HIS 41 HB2 0.07 0.15 0.15 -0.04 3.26 3.59 2i9yA12 HIS 41 HB3 0.05 0.09 -0.05 -0.04 3.20 3.25 2i9yA12 HIS 41 HD2 0.05 0.08 -0.00 -0.04 6.97 7.05 2i9yA12 HIS 41 HE1 0.06 -0.07 -0.05 -0.04 7.75 7.64 2i9yA12 MET 42 H 0.06 0.36 -0.43 -0.55 8.47 7.92 2i9yA12 MET 42 HA 0.00 -0.03 0.25 -0.75 4.52 3.98 2i9yA12 MET 42 HB2 -0.25 0.18 0.09 -0.04 2.15 2.12 2i9yA12 MET 42 HB3 -0.17 -0.06 0.05 -0.04 2.03 1.81 2i9yA12 MET 42 HG2 -0.01 -0.05 0.01 -0.04 2.63 2.53 2i9yA12 MET 42 HG3 0.01 0.27 0.08 -0.04 2.56 2.88 2i9yA12 MET 42 HE3 -0.51 -0.01 -0.03 -0.04 2.10 1.51 2i9yA12 PHE 43 H -0.01 0.29 -0.54 -0.55 8.34 7.53 2i9yA12 PHE 43 HA -0.09 0.16 0.82 -0.75 4.62 4.76 2i9yA12 PHE 43 HB2 -0.18 -0.03 -0.03 -0.04 3.15 2.87 2i9yA12 PHE 43 HB3 -0.22 0.07 0.06 -0.04 3.06 2.93 2i9yA12 PHE 43 HD2 -0.08 0.03 -0.09 -0.04 7.28 7.10 2i9yA12 PHE 43 HE2 0.00 -0.04 -0.06 -0.04 7.38 7.24 2i9yA12 PHE 43 HZ 0.01 -0.04 -0.11 -0.04 7.32 7.13 2i9yA12 ALA 44 H -0.10 0.46 0.01 -0.55 8.40 8.23 2i9yA12 ALA 44 HA -0.16 0.04 0.48 -0.75 4.34 3.95 2i9yA12 ALA 44 HB3 -0.17 -0.02 0.04 -0.04 1.41 1.21 2i9yA12 GLY 45 H -0.03 0.60 -0.16 -0.55 8.43 8.29 2i9yA12 GLY 45 HA2 -0.02 0.03 0.44 -0.51 4.01 3.96 2i9yA12 GLY 45 HA3 0.02 -0.04 0.30 -0.51 4.01 3.78 2i9yA12 LYS 46 H -0.01 0.10 -0.12 -0.55 8.42 7.83 2i9yA12 LYS 46 HA 0.03 0.07 0.22 -0.75 4.32 3.88 2i9yA12 LYS 46 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 2i9yA12 LYS 46 HB3 -0.02 0.17 0.12 -0.04 1.79 2.02 2i9yA12 LYS 46 HG2 0.05 -0.14 -0.41 -0.04 1.46 0.92 2i9yA12 LYS 46 HG3 0.01 0.08 -0.01 -0.04 1.46 1.49 2i9yA12 LYS 46 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.67 2i9yA12 LYS 46 HD3 0.03 -0.09 -0.06 -0.04 1.68 1.52 2i9yA12 LYS 46 HE2 0.07 -0.06 -0.08 -0.04 2.99 2.89 2i9yA12 LYS 46 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2i9yA12 PRO 47 HA 0.03 0.13 0.52 -0.51 4.44 4.61 2i9yA12 PRO 47 HB2 0.02 -0.17 0.07 -0.04 2.28 2.16 2i9yA12 PRO 47 HB3 0.02 0.23 0.06 -0.04 2.02 2.30 2i9yA12 PRO 47 HG2 0.09 -0.01 -0.12 -0.04 2.03 1.96 2i9yA12 PRO 47 HG3 0.06 0.08 -0.06 -0.04 2.03 2.08 2i9yA12 PRO 47 HD2 0.04 0.07 0.13 -0.04 3.68 3.88 2i9yA12 PRO 47 HD3 0.07 0.16 -0.20 -0.04 3.65 3.64 2i9yA12 HIS 48 H 0.08 0.10 -0.67 -0.55 8.41 7.37 2i9yA12 HIS 48 HA -0.14 0.16 0.83 -0.75 4.63 4.73 2i9yA12 HIS 48 HB2 0.04 0.02 -0.14 -0.04 3.26 3.14 2i9yA12 HIS 48 HB3 0.01 -0.02 0.11 -0.04 3.20 3.26 2i9yA12 HIS 48 HD2 -0.03 -0.05 -0.19 -0.04 6.97 6.65 2i9yA12 HIS 48 HE1 -0.05 -0.02 -0.04 -0.04 7.75 7.60 2i9yA12 HIS 49 H -0.48 0.18 -0.02 -0.55 8.41 7.54 2i9yA12 HIS 49 HA -0.07 0.21 0.91 -0.75 4.63 4.92 2i9yA12 HIS 49 HB2 -0.09 0.01 -0.02 -0.04 3.26 3.13 2i9yA12 HIS 49 HB3 -0.05 0.09 -0.05 -0.04 3.20 3.14 2i9yA12 HIS 49 HD2 -0.11 -0.11 -0.38 -0.04 6.97 6.33 2i9yA12 HIS 49 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 2i9yA12 VAL 50 H -0.02 0.24 0.10 -0.55 8.24 8.01 2i9yA12 VAL 50 HA -0.05 0.18 0.96 -0.75 4.13 4.47 2i9yA12 VAL 50 HB -0.03 -0.07 0.03 -0.04 2.12 2.01 2i9yA12 VAL 50 HG13 0.03 0.02 -0.12 -0.04 0.97 0.85 2i9yA12 VAL 50 HG23 -0.11 0.02 0.15 -0.04 0.95 0.96 2i9yA12 SER 51 H 0.04 0.38 -0.08 -0.55 8.46 8.25 2i9yA12 SER 51 HA -0.03 0.06 0.61 -0.75 4.49 4.38 2i9yA12 SER 51 HB2 0.08 0.02 0.06 -0.04 3.95 4.08 2i9yA12 SER 51 HB3 -0.05 0.03 0.01 -0.04 3.93 3.88 2i9yA12 LYS 52 H -0.02 0.00 -0.03 -0.55 8.42 7.82 2i9yA12 LYS 52 HA -0.01 0.28 0.89 -0.75 4.32 4.73 2i9yA12 LYS 52 HB2 -0.02 0.06 -0.16 -0.04 1.87 1.72 2i9yA12 LYS 52 HB3 -0.01 -0.15 0.03 -0.04 1.79 1.61 2i9yA12 LYS 52 HG2 -0.01 0.03 -0.37 -0.04 1.46 1.07 2i9yA12 LYS 52 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.43 2i9yA12 LYS 52 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2i9yA12 LYS 52 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 2i9yA12 LYS 52 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2i9yA12 LYS 52 HE3 -0.00 -0.04 -0.11 -0.04 2.99 2.80 2i9yA12 ALA 53 H -0.01 -0.02 0.06 -0.55 8.40 7.87 2i9yA12 ALA 53 HA -0.01 -0.13 0.39 -0.75 4.34 3.84 2i9yA12 ALA 53 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 2i9yA12 SER 54 H -0.00 -0.01 0.06 -0.55 8.46 7.96 2i9yA12 SER 54 HA -0.00 0.13 0.30 -0.75 4.49 4.17 2i9yA12 SER 54 HB2 -0.00 0.15 -0.05 -0.04 3.95 4.00 2i9yA12 SER 54 HB3 0.00 -0.03 0.05 -0.04 3.93 3.92 2i9yA12 PRO 55 HA -0.00 0.02 0.48 -0.51 4.44 4.43 2i9yA12 PRO 55 HB2 -0.00 0.00 0.11 -0.04 2.28 2.35 2i9yA12 PRO 55 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2i9yA12 PRO 55 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2i9yA12 PRO 55 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 2i9yA12 PRO 55 HD2 -0.00 0.05 0.18 -0.04 3.68 3.86 2i9yA12 PRO 55 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 2i9yA12 GLY 56 H -0.00 0.10 0.24 -0.55 8.43 8.22 2i9yA12 GLY 56 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2i9yA12 GLY 56 HA3 -0.00 0.18 0.89 -0.51 4.01 4.57 2i9yA12 ASN 57 H -0.00 0.18 0.23 -0.55 8.53 8.40 2i9yA12 ASN 57 HA -0.00 0.14 0.71 -0.75 4.76 4.86 2i9yA12 ASN 57 HB2 -0.00 0.16 -0.24 -0.04 2.88 2.75 2i9yA12 ASN 57 HB3 -0.00 0.09 -0.03 -0.04 2.79 2.80 2i9yA12 ASN 57 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 2i9yA12 ASN 57 HD22 -0.00 -0.04 0.07 -0.04 7.74 7.72 2i9yA12 ILE 58 H -0.00 0.14 0.14 -0.55 8.25 7.97 2i9yA12 ILE 58 HA -0.00 0.14 0.52 -0.75 4.18 4.08 2i9yA12 ILE 58 HB -0.00 -0.10 0.04 -0.04 1.89 1.78 2i9yA12 ILE 58 HG12 -0.00 0.06 0.03 -0.04 1.49 1.54 2i9yA12 ILE 58 HG13 -0.00 -0.05 0.08 -0.04 1.21 1.19 2i9yA12 ILE 58 HG23 -0.00 0.04 -0.08 -0.04 0.93 0.85 2i9yA12 ILE 58 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 2i9yA12 GLN 59 H -0.01 -0.11 -0.21 -0.55 8.47 7.60 2i9yA12 GLN 59 HA -0.01 -0.16 0.29 -0.75 4.36 3.72 2i9yA12 GLN 59 HB2 -0.01 0.24 0.18 -0.04 2.15 2.52 2i9yA12 GLN 59 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.93 2i9yA12 GLN 59 HG2 -0.01 -0.06 -0.18 -0.04 2.40 2.12 2i9yA12 GLN 59 HG3 -0.01 0.18 -0.55 -0.04 2.39 1.98 2i9yA12 GLN 59 HE21 -0.01 0.08 -0.06 -0.04 6.97 6.94 2i9yA12 GLN 59 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2i9yA12 GLY 60 H -0.01 -0.08 0.10 -0.55 8.43 7.90 2i9yA12 GLY 60 HA2 -0.01 0.38 0.97 -0.51 4.01 4.83 2i9yA12 GLY 60 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.77 2i9yA12 CYS 61 H -0.02 -0.01 0.18 -0.55 8.50 8.11 2i9yA12 CYS 61 HA -0.03 0.00 0.32 -0.75 4.58 4.12 2i9yA12 CYS 61 HB2 -0.03 -0.13 -0.15 -0.04 2.97 2.62 2i9yA12 CYS 61 HB3 -0.04 0.29 0.03 -0.04 2.97 3.22 2i9yA12 ASP 62 H -0.02 -0.11 -0.26 -0.55 8.40 7.46 2i9yA12 ASP 62 HA -0.02 0.20 0.27 -0.75 4.63 4.32 2i9yA12 ASP 62 HB2 -0.01 0.06 -0.04 -0.04 2.71 2.68 2i9yA12 ASP 62 HB3 -0.01 -0.10 0.02 -0.04 2.70 2.57 2i9yA12 LEU 63 H -0.03 -0.11 -0.17 -0.55 8.37 7.52 2i9yA12 LEU 63 HA -0.03 0.08 0.55 -0.75 4.35 4.20 2i9yA12 LEU 63 HB2 -0.04 -0.06 0.10 -0.04 1.64 1.59 2i9yA12 LEU 63 HB3 -0.06 0.09 -0.02 -0.04 1.64 1.61 2i9yA12 LEU 63 HG -0.02 -0.13 0.04 -0.04 1.64 1.49 2i9yA12 LEU 63 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 2i9yA12 LEU 63 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 2i9yA12 HIS 64 H 0.01 0.14 0.25 -0.55 8.41 8.25 2i9yA12 HIS 64 HA -0.11 0.10 0.56 -0.75 4.63 4.42 2i9yA12 HIS 64 HB2 -0.10 0.05 0.13 -0.04 3.26 3.31 2i9yA12 HIS 64 HB3 -0.15 -0.04 0.19 -0.04 3.20 3.15 2i9yA12 HIS 64 HD2 -0.22 0.14 -0.21 -0.04 6.97 6.64 2i9yA12 HIS 64 HE1 -0.08 -0.01 -0.04 -0.04 7.75 7.58 2i9yA12 GLU 65 H -0.42 0.28 0.32 -0.55 8.60 8.22 2i9yA12 GLU 65 HA -0.39 0.19 0.94 -0.75 4.29 4.27 2i9yA12 GLU 65 HB2 -0.19 0.05 -0.20 -0.04 2.09 1.71 2i9yA12 GLU 65 HB3 -0.16 0.02 0.06 -0.04 1.99 1.87 2i9yA12 GLU 65 HG2 -0.10 0.01 0.02 -0.04 2.34 2.23 2i9yA12 GLU 65 HG3 -0.19 -0.01 0.10 -0.04 2.34 2.20 2i9yA12 GLY 66 H -0.21 0.13 0.14 -0.55 8.43 7.95 2i9yA12 GLY 66 HA2 -0.06 0.00 0.37 -0.51 4.01 3.81 2i9yA12 GLY 66 HA3 -0.13 0.26 0.93 -0.51 4.01 4.56 2i9yA12 ASP 67 H -0.19 0.23 -0.10 -0.55 8.40 7.79 2i9yA12 ASP 67 HA 0.13 -0.00 0.38 -0.75 4.63 4.38 2i9yA12 ASP 67 HB2 -0.01 -0.13 0.10 -0.04 2.71 2.63 2i9yA12 ASP 67 HB3 -0.02 0.30 -0.04 -0.04 2.70 2.90 2i9yA12 TRP 68 H 0.36 0.11 0.15 -0.55 7.97 8.04 2i9yA12 TRP 68 HA 0.05 0.32 0.96 -0.75 4.62 5.19 2i9yA12 TRP 68 HB2 0.03 -0.04 0.11 -0.04 3.23 3.28 2i9yA12 TRP 68 HB3 0.02 0.06 0.13 -0.04 3.23 3.40 2i9yA12 TRP 68 HD1 0.03 -0.07 -0.18 -0.04 7.22 6.96 2i9yA12 TRP 68 HE1 -0.03 0.18 -0.02 -0.04 10.20 10.30 2i9yA12 TRP 68 HE3 0.02 0.00 0.07 -0.04 7.59 7.64 2i9yA12 TRP 68 HZ2 0.01 0.02 0.06 -0.04 7.44 7.48 2i9yA12 TRP 68 HZ3 0.02 -0.00 0.04 -0.04 7.13 7.15 2i9yA12 TRP 68 HH2 0.03 -0.01 0.03 -0.04 7.19 7.20 2i9yA12 GLY 69 H 0.14 -0.03 0.07 -0.55 8.43 8.07 2i9yA12 GLY 69 HA2 -0.04 0.07 0.29 -0.51 4.01 3.81 2i9yA12 GLY 69 HA3 0.01 0.18 0.49 -0.51 4.01 4.18 2i9yA12 THR 70 H 0.18 -0.03 -0.43 -0.55 8.28 7.46 2i9yA12 THR 70 HA 0.07 0.21 0.89 -0.75 4.39 4.81 2i9yA12 THR 70 HB 0.03 0.12 -0.04 -0.04 4.32 4.40 2i9yA12 THR 70 HG23 0.06 0.03 -0.13 -0.04 1.22 1.15 2i9yA12 VAL 71 H 0.05 0.17 0.13 -0.55 8.24 8.05 2i9yA12 VAL 71 HA 0.07 0.03 0.64 -0.75 4.13 4.11 2i9yA12 VAL 71 HB 0.02 0.02 0.11 -0.04 2.12 2.22 2i9yA12 VAL 71 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2i9yA12 VAL 71 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2i9yA12 GLY 72 H 0.01 0.18 0.18 -0.55 8.43 8.25 2i9yA12 GLY 72 HA2 -0.03 0.22 0.46 -0.51 4.01 4.15 2i9yA12 GLY 72 HA3 -0.04 0.12 0.79 -0.51 4.01 4.38 2i9yA12 SER 73 H -0.01 0.15 -0.12 -0.55 8.46 7.93 2i9yA12 SER 73 HA -0.33 0.14 0.55 -0.75 4.49 4.10 2i9yA12 SER 73 HB2 -0.38 -0.03 0.06 -0.04 3.95 3.56 2i9yA12 SER 73 HB3 -0.05 0.03 0.04 -0.04 3.93 3.91 2i9yA12 ILE 74 H -0.64 0.18 0.18 -0.55 8.25 7.42 2i9yA12 ILE 74 HA -0.11 0.14 1.24 -0.75 4.18 4.70 2i9yA12 ILE 74 HB -0.27 -0.04 0.20 -0.04 1.89 1.73 2i9yA12 ILE 74 HG12 -0.06 0.07 0.13 -0.04 1.49 1.59 2i9yA12 ILE 74 HG13 -0.15 0.06 -0.25 -0.04 1.21 0.82 2i9yA12 ILE 74 HG23 -0.29 0.09 -0.00 -0.04 0.93 0.68 2i9yA12 ILE 74 HD13 -0.05 -0.01 -0.00 -0.04 0.88 0.78 2i9yA12 VAL 75 H -0.02 0.25 0.17 -0.55 8.24 8.09 2i9yA12 VAL 75 HA -0.03 0.17 0.79 -0.75 4.13 4.30 2i9yA12 VAL 75 HB 0.21 0.05 0.05 -0.04 2.12 2.39 2i9yA12 VAL 75 HG13 0.38 -0.00 -0.25 -0.04 0.97 1.07 2i9yA12 VAL 75 HG23 0.37 0.01 -0.19 -0.04 0.95 1.10 2i9yA12 PHE 76 H 0.19 0.20 0.16 -0.55 8.34 8.33 2i9yA12 PHE 76 HA 0.30 0.24 1.06 -0.75 4.62 5.47 2i9yA12 PHE 76 HB2 0.17 -0.04 0.00 -0.04 3.15 3.24 2i9yA12 PHE 76 HB3 0.19 0.07 0.04 -0.04 3.06 3.32 2i9yA12 PHE 76 HD2 0.15 0.12 0.14 -0.04 7.28 7.65 2i9yA12 PHE 76 HE2 0.11 -0.05 0.00 -0.04 7.38 7.40 2i9yA12 PHE 76 HZ 0.08 0.01 -0.06 -0.04 7.32 7.31 2i9yA12 TRP 77 H 0.60 0.24 0.20 -0.55 7.97 8.46 2i9yA12 TRP 77 HA 0.14 0.20 1.04 -0.75 4.62 5.24 2i9yA12 TRP 77 HB2 0.13 -0.06 0.07 -0.04 3.23 3.33 2i9yA12 TRP 77 HB3 0.12 0.08 -0.07 -0.04 3.23 3.32 2i9yA12 TRP 77 HD1 0.15 -0.17 -0.71 -0.04 7.22 6.45 2i9yA12 TRP 77 HE1 0.21 0.00 -0.17 -0.04 10.20 10.20 2i9yA12 TRP 77 HE3 0.00 -0.00 -0.06 -0.04 7.59 7.49 2i9yA12 TRP 77 HZ2 0.22 0.02 -0.09 -0.04 7.44 7.55 2i9yA12 TRP 77 HZ3 0.13 -0.02 -0.06 -0.04 7.13 7.13 2i9yA12 TRP 77 HH2 0.40 0.01 -0.08 -0.04 7.19 7.48 2i9yA12 ASN 78 H 0.15 0.21 0.18 -0.55 8.53 8.52 2i9yA12 ASN 78 HA 0.07 0.37 1.01 -0.75 4.76 5.46 2i9yA12 ASN 78 HB2 0.04 -0.00 0.09 -0.04 2.88 2.97 2i9yA12 ASN 78 HB3 0.02 0.01 -0.05 -0.04 2.79 2.73 2i9yA12 ASN 78 HD21 0.07 0.02 -0.01 -0.04 7.03 7.07 2i9yA12 ASN 78 HD22 0.12 -0.00 -0.12 -0.04 7.74 7.70 2i9yA12 TYR 79 H -0.25 0.68 0.34 -0.55 8.29 8.52 2i9yA12 TYR 79 HA 0.07 0.14 0.72 -0.75 4.56 4.74 2i9yA12 TYR 79 HB2 0.06 0.09 0.01 -0.04 3.06 3.19 2i9yA12 TYR 79 HB3 0.11 0.03 -0.15 -0.04 2.98 2.93 2i9yA12 TYR 79 HD2 0.10 0.02 -0.39 -0.04 7.15 6.84 2i9yA12 TYR 79 HE2 0.11 -0.03 -0.17 -0.04 6.85 6.71 2i9yA12 VAL 80 H 0.18 0.19 0.13 -0.55 8.24 8.19 2i9yA12 VAL 80 HA 0.03 0.37 1.03 -0.75 4.13 4.82 2i9yA12 VAL 80 HB 0.08 -0.01 0.07 -0.04 2.12 2.22 2i9yA12 VAL 80 HG13 0.03 -0.01 -0.38 -0.04 0.97 0.57 2i9yA12 VAL 80 HG23 0.04 0.00 -0.19 -0.04 0.95 0.76 2i9yA12 HIS 81 H 0.10 0.80 0.25 -0.55 8.41 9.01 2i9yA12 HIS 81 HA 0.06 0.08 0.71 -0.75 4.63 4.74 2i9yA12 HIS 81 HB2 0.21 0.06 -0.19 -0.04 3.26 3.30 2i9yA12 HIS 81 HB3 0.12 0.02 0.03 -0.04 3.20 3.33 2i9yA12 HIS 81 HD2 0.07 -0.00 -0.10 -0.04 6.97 6.90 2i9yA12 HIS 81 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 2i9yA12 ASP 82 H -0.29 0.21 0.12 -0.55 8.40 7.89 2i9yA12 ASP 82 HA -0.16 0.07 0.30 -0.75 4.63 4.08 2i9yA12 ASP 82 HB2 -0.09 0.20 0.11 -0.04 2.71 2.89 2i9yA12 ASP 82 HB3 -0.08 0.03 0.25 -0.04 2.70 2.86 2i9yA12 GLY 83 H -0.03 0.03 -0.34 -0.55 8.43 7.54 2i9yA12 GLY 83 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 2i9yA12 GLY 83 HA3 -0.02 0.15 0.51 -0.51 4.01 4.14 2i9yA12 GLU 84 H -0.01 0.27 -0.74 -0.55 8.60 7.57 2i9yA12 GLU 84 HA -0.01 0.13 0.62 -0.75 4.29 4.28 2i9yA12 GLU 84 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.05 2i9yA12 GLU 84 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 2i9yA12 GLU 84 HG2 -0.03 0.15 -0.21 -0.04 2.34 2.21 2i9yA12 GLU 84 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2i9yA12 ALA 85 H -0.02 0.16 0.14 -0.55 8.40 8.13 2i9yA12 ALA 85 HA -0.06 0.18 0.81 -0.75 4.34 4.52 2i9yA12 ALA 85 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2i9yA12 LYS 86 H -0.28 0.92 0.46 -0.55 8.42 8.96 2i9yA12 LYS 86 HA -0.17 0.12 0.74 -0.75 4.32 4.25 2i9yA12 LYS 86 HB2 -1.46 -0.04 -0.01 -0.04 1.87 0.32 2i9yA12 LYS 86 HB3 -0.24 -0.04 0.02 -0.04 1.79 1.49 2i9yA12 LYS 86 HG2 -0.13 0.14 0.12 -0.04 1.46 1.55 2i9yA12 LYS 86 HG3 0.07 -0.08 -0.04 -0.04 1.46 1.37 2i9yA12 LYS 86 HD2 -0.05 -0.05 -0.47 -0.04 1.69 1.08 2i9yA12 LYS 86 HD3 0.04 0.23 -0.00 -0.04 1.68 1.91 2i9yA12 LYS 86 HE2 0.10 -0.05 -0.04 -0.04 2.99 2.97 2i9yA12 LYS 86 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2i9yA12 VAL 87 H -0.12 0.18 0.19 -0.55 8.24 7.94 2i9yA12 VAL 87 HA 0.01 0.36 1.04 -0.75 4.13 4.79 2i9yA12 VAL 87 HB -0.08 -0.04 0.04 -0.04 2.12 2.00 2i9yA12 VAL 87 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.67 2i9yA12 VAL 87 HG23 -0.04 0.03 -0.22 -0.04 0.95 0.67 2i9yA12 ALA 88 H 0.29 0.49 0.27 -0.55 8.40 8.90 2i9yA12 ALA 88 HA 0.19 0.09 1.01 -0.75 4.34 4.87 2i9yA12 ALA 88 HB3 0.45 0.01 0.03 -0.04 1.41 1.86 2i9yA12 LYS 89 H 0.12 0.09 0.23 -0.55 8.42 8.31 2i9yA12 LYS 89 HA 0.61 0.19 0.98 -0.75 4.32 5.35 2i9yA12 LYS 89 HB2 0.11 0.30 0.12 -0.04 1.87 2.37 2i9yA12 LYS 89 HB3 0.27 0.03 0.03 -0.04 1.79 2.08 2i9yA12 LYS 89 HG2 -0.29 0.07 -0.10 -0.04 1.46 1.10 2i9yA12 LYS 89 HG3 -0.06 -0.06 -0.10 -0.04 1.46 1.20 2i9yA12 LYS 89 HD2 0.01 -0.13 -0.34 -0.04 1.69 1.20 2i9yA12 LYS 89 HD3 0.03 0.05 -0.11 -0.04 1.68 1.60 2i9yA12 LYS 89 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.86 2i9yA12 LYS 89 HE3 -0.17 0.05 -0.08 -0.04 2.99 2.75 2i9yA12 GLU 90 H 0.36 0.41 0.32 -0.55 8.60 9.14 2i9yA12 GLU 90 HA 0.15 0.23 0.92 -0.75 4.29 4.84 2i9yA12 GLU 90 HB2 0.17 -0.05 0.02 -0.04 2.09 2.19 2i9yA12 GLU 90 HB3 0.13 -0.03 -0.38 -0.04 1.99 1.68 2i9yA12 GLU 90 HG2 0.29 0.02 0.02 -0.04 2.34 2.63 2i9yA12 GLU 90 HG3 0.16 0.11 -0.14 -0.04 2.34 2.43 2i9yA12 ARG 91 H 0.12 0.24 0.38 -0.55 8.46 8.65 2i9yA12 ARG 91 HA 0.01 0.17 0.88 -0.75 4.34 4.65 2i9yA12 ARG 91 HB2 0.02 -0.01 -0.09 -0.04 1.90 1.79 2i9yA12 ARG 91 HB3 0.03 -0.07 0.02 -0.04 1.80 1.74 2i9yA12 ARG 91 HG2 -0.01 0.14 -0.23 -0.04 1.67 1.53 2i9yA12 ARG 91 HG3 -0.04 0.08 -0.13 -0.04 1.67 1.54 2i9yA12 ARG 91 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2i9yA12 ARG 91 HD3 -0.01 -0.07 -0.10 -0.04 3.22 3.00 2i9yA12 ILE 92 H 0.03 0.70 0.24 -0.55 8.25 8.67 2i9yA12 ILE 92 HA -0.02 0.15 0.86 -0.75 4.18 4.42 2i9yA12 ILE 92 HB 0.05 -0.13 0.28 -0.04 1.89 2.05 2i9yA12 ILE 92 HG12 0.13 0.02 0.00 -0.04 1.49 1.61 2i9yA12 ILE 92 HG13 0.14 0.05 0.05 -0.04 1.21 1.41 2i9yA12 ILE 92 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 2i9yA12 ILE 92 HD13 0.27 0.00 -0.01 -0.04 0.88 1.10 2i9yA12 GLU 93 H -0.10 0.63 0.39 -0.55 8.60 8.98 2i9yA12 GLU 93 HA -0.03 0.21 0.93 -0.75 4.29 4.64 2i9yA12 GLU 93 HB2 -0.03 0.01 -0.15 -0.04 2.09 1.88 2i9yA12 GLU 93 HB3 -0.07 -0.02 -0.02 -0.04 1.99 1.83 2i9yA12 GLU 93 HG2 -0.03 -0.02 -0.09 -0.04 2.34 2.16 2i9yA12 GLU 93 HG3 -0.05 -0.02 -0.16 -0.04 2.34 2.07 2i9yA12 ALA 94 H -0.14 0.27 0.32 -0.55 8.40 8.31 2i9yA12 ALA 94 HA -0.07 0.18 0.76 -0.75 4.34 4.46 2i9yA12 ALA 94 HB3 -0.09 0.02 -0.08 -0.04 1.41 1.22 2i9yA12 VAL 95 H -0.09 0.28 0.11 -0.55 8.24 7.99 2i9yA12 VAL 95 HA -0.21 0.30 0.85 -0.75 4.13 4.32 2i9yA12 VAL 95 HB -0.31 -0.01 -0.09 -0.04 2.12 1.67 2i9yA12 VAL 95 HG13 -0.07 -0.01 -0.03 -0.04 0.97 0.82 2i9yA12 VAL 95 HG23 -0.82 0.03 -0.09 -0.04 0.95 0.03 2i9yA12 GLU 96 H -0.13 0.74 0.24 -0.55 8.60 8.90 2i9yA12 GLU 96 HA -0.04 0.25 0.97 -0.75 4.29 4.71 2i9yA12 GLU 96 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.05 2i9yA12 GLU 96 HB3 -0.02 -0.17 0.04 -0.04 1.99 1.81 2i9yA12 GLU 96 HG2 -0.07 -0.04 -0.21 -0.04 2.34 1.98 2i9yA12 GLU 96 HG3 -0.05 0.05 -0.08 -0.04 2.34 2.22 2i9yA12 PRO 97 HA 0.10 0.15 0.50 -0.51 4.44 4.68 2i9yA12 PRO 97 HB2 0.13 0.02 0.07 -0.04 2.28 2.46 2i9yA12 PRO 97 HB3 0.16 0.10 0.08 -0.04 2.02 2.32 2i9yA12 PRO 97 HG2 0.07 0.07 0.10 -0.04 2.03 2.23 2i9yA12 PRO 97 HG3 0.10 0.10 0.02 -0.04 2.03 2.21 2i9yA12 PRO 97 HD2 0.03 0.02 0.27 -0.04 3.68 3.96 2i9yA12 PRO 97 HD3 -0.00 0.39 0.19 -0.04 3.65 4.19 2i9yA12 ASP 98 H 0.05 0.12 0.01 -0.55 8.40 8.03 2i9yA12 ASP 98 HA 0.02 0.19 0.45 -0.75 4.63 4.54 2i9yA12 ASP 98 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 2i9yA12 ASP 98 HB3 0.00 0.06 0.03 -0.04 2.70 2.76 2i9yA12 LYS 99 H 0.01 -0.04 -0.21 -0.55 8.42 7.63 2i9yA12 LYS 99 HA -0.00 0.18 0.51 -0.75 4.32 4.25 2i9yA12 LYS 99 HB2 -0.02 -0.07 -0.06 -0.04 1.87 1.67 2i9yA12 LYS 99 HB3 -0.03 0.06 0.03 -0.04 1.79 1.80 2i9yA12 LYS 99 HG2 -0.02 0.07 -0.07 -0.04 1.46 1.40 2i9yA12 LYS 99 HG3 -0.01 -0.10 -0.02 -0.04 1.46 1.29 2i9yA12 LYS 99 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 2i9yA12 LYS 99 HD3 -0.04 0.04 -0.04 -0.04 1.68 1.60 2i9yA12 LYS 99 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 2i9yA12 LYS 99 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2i9yA12 ASN 100 H 0.05 -0.01 -0.79 -0.55 8.53 7.24 2i9yA12 ASN 100 HA 0.11 0.14 0.37 -0.75 4.76 4.62 2i9yA12 ASN 100 HB2 0.11 0.03 -0.06 -0.04 2.88 2.91 2i9yA12 ASN 100 HB3 0.04 0.24 0.18 -0.04 2.79 3.22 2i9yA12 ASN 100 HD21 0.04 0.38 0.11 -0.04 7.03 7.52 2i9yA12 ASN 100 HD22 0.10 -0.10 0.02 -0.04 7.74 7.72 2i9yA12 LEU 101 H -0.03 0.44 0.21 -0.55 8.37 8.45 2i9yA12 LEU 101 HA -0.09 0.35 1.06 -0.75 4.35 4.92 2i9yA12 LEU 101 HB2 -0.06 0.13 -0.18 -0.04 1.64 1.49 2i9yA12 LEU 101 HB3 -0.08 -0.17 -0.03 -0.04 1.64 1.32 2i9yA12 LEU 101 HG -0.12 0.08 -0.16 -0.04 1.64 1.40 2i9yA12 LEU 101 HD13 -0.10 -0.00 -0.14 -0.04 0.93 0.64 2i9yA12 LEU 101 HD23 -0.14 -0.02 -0.49 -0.04 0.89 0.21 2i9yA12 ILE 102 H -0.19 0.77 0.33 -0.55 8.25 8.61 2i9yA12 ILE 102 HA -0.29 0.24 0.87 -0.75 4.18 4.24 2i9yA12 ILE 102 HB -0.21 0.06 0.00 -0.04 1.89 1.71 2i9yA12 ILE 102 HG12 -0.38 -0.01 -0.06 -0.04 1.49 1.00 2i9yA12 ILE 102 HG13 -1.29 -0.04 -0.29 -0.04 1.21 -0.45 2i9yA12 ILE 102 HG23 -0.08 -0.01 0.02 -0.04 0.93 0.81 2i9yA12 ILE 102 HD13 -0.32 0.04 0.10 -0.04 0.88 0.66 2i9yA12 THR 103 H -0.30 0.83 0.38 -0.55 8.28 8.64 2i9yA12 THR 103 HA -0.27 0.20 1.15 -0.75 4.39 4.72 2i9yA12 THR 103 HB -0.15 -0.23 0.27 -0.04 4.32 4.16 2i9yA12 THR 103 HG23 -0.09 0.02 -0.19 -0.04 1.22 0.92 2i9yA12 PHE 104 H -0.11 0.93 0.52 -0.55 8.34 9.13 2i9yA12 PHE 104 HA -0.07 0.24 0.97 -0.75 4.62 5.01 2i9yA12 PHE 104 HB2 -0.05 0.00 0.17 -0.04 3.15 3.23 2i9yA12 PHE 104 HB3 -0.04 -0.04 0.00 -0.04 3.06 2.94 2i9yA12 PHE 104 HD2 -0.21 0.02 -0.07 -0.04 7.28 6.98 2i9yA12 PHE 104 HE2 -0.54 -0.00 -0.09 -0.04 7.38 6.70 2i9yA12 PHE 104 HZ -0.62 0.02 -0.09 -0.04 7.32 6.59 2i9yA12 ARG 105 H 0.13 0.42 0.36 -0.55 8.46 8.82 2i9yA12 ARG 105 HA 0.05 0.21 1.12 -0.75 4.34 4.96 2i9yA12 ARG 105 HB2 0.01 -0.01 -0.07 -0.04 1.90 1.79 2i9yA12 ARG 105 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 2i9yA12 ARG 105 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.56 2i9yA12 ARG 105 HG3 0.04 -0.02 -0.29 -0.04 1.67 1.36 2i9yA12 ARG 105 HD2 0.06 0.21 -0.06 -0.04 3.22 3.40 2i9yA12 ARG 105 HD3 0.03 -0.06 0.06 -0.04 3.22 3.20 2i9yA12 VAL 106 H 0.13 0.52 0.28 -0.55 8.24 8.62 2i9yA12 VAL 106 HA 0.13 0.19 0.84 -0.75 4.13 4.53 2i9yA12 VAL 106 HB 0.22 -0.05 0.10 -0.04 2.12 2.36 2i9yA12 VAL 106 HG13 0.16 0.06 0.02 -0.04 0.97 1.16 2i9yA12 VAL 106 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 2i9yA12 ILE 107 H 0.11 0.19 0.14 -0.55 8.25 8.14 2i9yA12 ILE 107 HA 0.06 0.25 0.95 -0.75 4.18 4.69 2i9yA12 ILE 107 HB 0.05 0.01 0.04 -0.04 1.89 1.95 2i9yA12 ILE 107 HG12 0.10 -0.01 -0.23 -0.04 1.49 1.31 2i9yA12 ILE 107 HG13 0.09 0.02 -0.08 -0.04 1.21 1.19 2i9yA12 ILE 107 HG23 0.05 0.03 -0.19 -0.04 0.93 0.78 2i9yA12 ILE 107 HD13 0.17 -0.01 -0.16 -0.04 0.88 0.84 2i9yA12 GLU 108 H 0.09 0.29 0.20 -0.55 8.60 8.63 2i9yA12 GLU 108 HA 0.04 0.18 0.52 -0.75 4.29 4.28 2i9yA12 GLU 108 HB2 0.07 0.06 -0.40 -0.04 2.09 1.78 2i9yA12 GLU 108 HB3 0.07 -0.05 -0.09 -0.04 1.99 1.88 2i9yA12 GLU 108 HG2 0.03 0.10 0.09 -0.04 2.34 2.52 2i9yA12 GLU 108 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2i9yA12 GLY 109 H 0.02 0.29 0.16 -0.55 8.43 8.35 2i9yA12 GLY 109 HA2 -0.00 0.10 0.32 -0.51 4.01 3.92 2i9yA12 GLY 109 HA3 0.00 0.17 1.08 -0.51 4.01 4.75 2i9yA12 ASP 110 H -0.03 0.18 0.22 -0.55 8.40 8.21 2i9yA12 ASP 110 HA -0.02 0.16 0.40 -0.75 4.63 4.42 2i9yA12 ASP 110 HB2 -0.01 0.07 0.16 -0.04 2.71 2.88 2i9yA12 ASP 110 HB3 -0.08 -0.06 0.19 -0.04 2.70 2.71 2i9yA12 LEU 111 H -0.13 0.09 -0.03 -0.55 8.37 7.75 2i9yA12 LEU 111 HA 0.01 0.11 0.29 -0.75 4.35 4.01 2i9yA12 LEU 111 HB2 -0.31 0.04 -0.01 -0.04 1.64 1.32 2i9yA12 LEU 111 HB3 -0.36 0.03 -0.00 -0.04 1.64 1.26 2i9yA12 LEU 111 HG -0.47 -0.06 0.03 -0.04 1.64 1.10 2i9yA12 LEU 111 HD13 -1.35 0.02 -0.06 -0.04 0.93 -0.51 2i9yA12 LEU 111 HD23 -0.28 0.01 -0.09 -0.04 0.89 0.49 2i9yA12 MET 112 H -0.01 0.05 -0.62 -0.55 8.47 7.34 2i9yA12 MET 112 HA 0.07 0.25 0.20 -0.75 4.52 4.30 2i9yA12 MET 112 HB2 0.02 0.02 -0.12 -0.04 2.15 2.04 2i9yA12 MET 112 HB3 0.04 0.10 -0.04 -0.04 2.03 2.09 2i9yA12 MET 112 HG2 0.04 -0.15 -0.36 -0.04 2.63 2.12 2i9yA12 MET 112 HG3 0.04 -0.14 -0.49 -0.04 2.56 1.93 2i9yA12 MET 112 HE3 0.11 0.05 -0.34 -0.04 2.10 1.88 2i9yA12 LYS 113 H 0.01 0.19 -0.58 -0.55 8.42 7.48 2i9yA12 LYS 113 HA -0.00 0.20 0.74 -0.75 4.32 4.51 2i9yA12 LYS 113 HB2 -0.01 0.08 0.06 -0.04 1.87 1.96 2i9yA12 LYS 113 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 2i9yA12 LYS 113 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 2i9yA12 LYS 113 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.40 2i9yA12 LYS 113 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2i9yA12 LYS 113 HD3 0.01 0.11 -0.13 -0.04 1.68 1.62 2i9yA12 LYS 113 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2i9yA12 LYS 113 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 2i9yA12 GLU 114 H -0.01 0.21 -0.16 -0.55 8.60 8.10 2i9yA12 GLU 114 HA -0.14 0.18 0.91 -0.75 4.29 4.48 2i9yA12 GLU 114 HB2 -0.27 -0.06 0.11 -0.04 2.09 1.83 2i9yA12 GLU 114 HB3 -0.52 0.08 -0.04 -0.04 1.99 1.46 2i9yA12 GLU 114 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.27 2i9yA12 GLU 114 HG3 -0.09 0.02 0.02 -0.04 2.34 2.25 2i9yA12 TYR 115 H 0.08 0.62 0.21 -0.55 8.29 8.65 2i9yA12 TYR 115 HA 0.04 0.09 0.99 -0.75 4.56 4.94 2i9yA12 TYR 115 HB2 -0.01 -0.03 -0.10 -0.04 3.06 2.88 2i9yA12 TYR 115 HB3 0.13 0.12 0.02 -0.04 2.98 3.21 2i9yA12 TYR 115 HD2 0.04 0.13 -0.02 -0.04 7.15 7.25 2i9yA12 TYR 115 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.61 2i9yA12 LYS 116 H 0.15 0.49 0.19 -0.55 8.42 8.70 2i9yA12 LYS 116 HA 0.08 0.26 0.69 -0.75 4.32 4.59 2i9yA12 LYS 116 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 2i9yA12 LYS 116 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 2i9yA12 LYS 116 HG2 0.08 0.03 -0.41 -0.04 1.46 1.12 2i9yA12 LYS 116 HG3 0.07 -0.04 -0.23 -0.04 1.46 1.22 2i9yA12 LYS 116 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.57 2i9yA12 LYS 116 HD3 0.03 0.14 -0.13 -0.04 1.68 1.67 2i9yA12 LYS 116 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 2i9yA12 LYS 116 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2i9yA12 SER 117 H 0.21 0.20 -0.11 -0.55 8.46 8.21 2i9yA12 SER 117 HA 0.12 0.13 0.31 -0.75 4.49 4.30 2i9yA12 SER 117 HB2 0.08 0.28 0.03 -0.04 3.95 4.30 2i9yA12 SER 117 HB3 0.10 -0.11 -0.05 -0.04 3.93 3.83 2i9yA12 PHE 118 H 0.16 0.33 0.08 -0.55 8.34 8.36 2i9yA12 PHE 118 HA 0.07 0.15 0.75 -0.75 4.62 4.84 2i9yA12 PHE 118 HB2 -0.16 0.04 -0.18 -0.04 3.15 2.80 2i9yA12 PHE 118 HB3 -0.08 -0.05 0.05 -0.04 3.06 2.94 2i9yA12 PHE 118 HD2 -0.31 -0.01 -0.09 -0.04 7.28 6.83 2i9yA12 PHE 118 HE2 -0.30 -0.02 -0.13 -0.04 7.38 6.89 2i9yA12 PHE 118 HZ -0.05 0.00 -0.11 -0.04 7.32 7.12 2i9yA12 LEU 119 H -0.24 0.86 0.40 -0.55 8.37 8.84 2i9yA12 LEU 119 HA -0.12 0.22 1.14 -0.75 4.35 4.84 2i9yA12 LEU 119 HB2 -0.04 -0.04 -0.02 -0.04 1.64 1.50 2i9yA12 LEU 119 HB3 -0.07 0.03 0.20 -0.04 1.64 1.76 2i9yA12 LEU 119 HG -0.07 -0.01 -0.15 -0.04 1.64 1.37 2i9yA12 LEU 119 HD13 -0.03 0.05 -0.01 -0.04 0.93 0.90 2i9yA12 LEU 119 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2i9yA12 LEU 120 H -0.10 0.75 0.41 -0.55 8.37 8.89 2i9yA12 LEU 120 HA -0.08 0.39 1.31 -0.75 4.35 5.21 2i9yA12 LEU 120 HB2 0.17 0.03 -0.03 -0.04 1.64 1.77 2i9yA12 LEU 120 HB3 -0.40 -0.06 -0.14 -0.04 1.64 1.00 2i9yA12 LEU 120 HG 0.36 -0.02 -0.07 -0.04 1.64 1.87 2i9yA12 LEU 120 HD13 0.65 -0.01 -0.13 -0.04 0.93 1.40 2i9yA12 LEU 120 HD23 0.07 0.05 -0.07 -0.04 0.89 0.91 2i9yA12 THR 121 H 0.06 0.81 0.47 -0.55 8.28 9.06 2i9yA12 THR 121 HA -0.14 0.23 1.32 -0.75 4.39 5.05 2i9yA12 THR 121 HB 0.01 0.00 0.14 -0.04 4.32 4.43 2i9yA12 THR 121 HG23 -0.11 -0.00 -0.26 -0.04 1.22 0.80 2i9yA12 ILE 122 H -0.26 0.74 0.42 -0.55 8.25 8.61 2i9yA12 ILE 122 HA -0.29 0.51 1.23 -0.75 4.18 4.88 2i9yA12 ILE 122 HB -0.77 -0.03 -0.06 -0.04 1.89 1.00 2i9yA12 ILE 122 HG12 -0.23 0.08 0.14 -0.04 1.49 1.44 2i9yA12 ILE 122 HG13 -0.31 -0.04 -0.01 -0.04 1.21 0.80 2i9yA12 ILE 122 HG23 -1.42 -0.02 -0.17 -0.04 0.93 -0.73 2i9yA12 ILE 122 HD13 -0.26 -0.01 -0.09 -0.04 0.88 0.48 2i9yA12 GLN 123 H -0.14 0.51 0.29 -0.55 8.47 8.59 2i9yA12 GLN 123 HA -0.11 0.32 1.15 -0.75 4.36 4.96 2i9yA12 GLN 123 HB2 -0.01 -0.09 -0.12 -0.04 2.15 1.90 2i9yA12 GLN 123 HB3 0.10 -0.06 0.17 -0.04 2.02 2.19 2i9yA12 GLN 123 HG2 0.01 -0.01 -0.12 -0.04 2.40 2.24 2i9yA12 GLN 123 HG3 -0.03 0.28 -0.02 -0.04 2.39 2.58 2i9yA12 GLN 123 HE21 -0.03 0.31 -0.09 -0.04 6.97 7.12 2i9yA12 GLN 123 HE22 -0.06 -0.10 -0.06 -0.04 7.69 7.43 2i9yA12 VAL 124 H -0.12 0.54 0.30 -0.55 8.24 8.42 2i9yA12 VAL 124 HA -0.09 0.36 1.12 -0.75 4.13 4.77 2i9yA12 VAL 124 HB -0.20 0.02 0.09 -0.04 2.12 1.99 2i9yA12 VAL 124 HG13 -0.11 -0.03 -0.26 -0.04 0.97 0.53 2i9yA12 VAL 124 HG23 -0.58 -0.02 -0.14 -0.04 0.95 0.17 2i9yA12 THR 125 H 0.00 0.57 0.40 -0.55 8.28 8.70 2i9yA12 THR 125 HA 0.02 0.19 0.75 -0.75 4.39 4.60 2i9yA12 THR 125 HB 0.05 0.06 -0.14 -0.04 4.32 4.26 2i9yA12 THR 125 HG23 0.10 -0.00 -0.16 -0.04 1.22 1.12 2i9yA12 PRO 126 HA 0.02 0.05 0.78 -0.51 4.44 4.78 2i9yA12 PRO 126 HB2 0.02 0.10 0.11 -0.04 2.28 2.46 2i9yA12 PRO 126 HB3 0.02 -0.12 0.21 -0.04 2.02 2.09 2i9yA12 PRO 126 HG2 0.02 0.11 0.24 -0.04 2.03 2.35 2i9yA12 PRO 126 HG3 0.02 0.04 0.15 -0.04 2.03 2.20 2i9yA12 PRO 126 HD2 0.02 0.20 0.28 -0.04 3.68 4.14 2i9yA12 PRO 126 HD3 0.03 0.01 0.17 -0.04 3.65 3.81 2i9yA12 LYS 127 H 0.01 0.15 0.34 -0.55 8.42 8.36 2i9yA12 LYS 127 HA 0.03 0.28 1.07 -0.75 4.32 4.94 2i9yA12 LYS 127 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 2i9yA12 LYS 127 HB3 0.00 -0.02 0.10 -0.04 1.79 1.82 2i9yA12 LYS 127 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 2i9yA12 LYS 127 HG3 0.04 0.01 -0.01 -0.04 1.46 1.46 2i9yA12 LYS 127 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 2i9yA12 LYS 127 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2i9yA12 LYS 127 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2i9yA12 LYS 127 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2i9yA12 PRO 128 HA 0.01 0.07 0.55 -0.51 4.44 4.56 2i9yA12 PRO 128 HB2 0.01 0.11 -0.04 -0.04 2.28 2.32 2i9yA12 PRO 128 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 2i9yA12 PRO 128 HG2 0.00 0.02 -0.02 -0.04 2.03 2.00 2i9yA12 PRO 128 HG3 0.01 0.03 0.01 -0.04 2.03 2.03 2i9yA12 PRO 128 HD2 0.00 0.19 -0.14 -0.04 3.68 3.69 2i9yA12 PRO 128 HD3 0.00 0.06 0.04 -0.04 3.65 3.71 2i9yA12 GLY 129 H 0.01 0.36 -0.11 -0.55 8.43 8.15 2i9yA12 GLY 129 HA2 0.02 -0.11 0.26 -0.51 4.01 3.67 2i9yA12 GLY 129 HA3 0.01 0.24 0.69 -0.51 4.01 4.45 2i9yA12 GLY 130 H 0.02 0.07 0.08 -0.55 8.43 8.05 2i9yA12 GLY 130 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 2i9yA12 GLY 130 HA3 0.02 0.23 0.55 -0.51 4.01 4.29 2i9yA12 PRO 131 HA 0.02 0.27 0.22 -0.51 4.44 4.44 2i9yA12 PRO 131 HB2 0.01 -0.00 0.22 -0.04 2.28 2.48 2i9yA12 PRO 131 HB3 0.01 0.01 0.13 -0.04 2.02 2.14 2i9yA12 PRO 131 HG2 0.01 0.04 -0.06 -0.04 2.03 1.98 2i9yA12 PRO 131 HG3 0.01 0.00 0.06 -0.04 2.03 2.07 2i9yA12 PRO 131 HD2 0.01 0.48 0.30 -0.04 3.68 4.43 2i9yA12 PRO 131 HD3 0.01 0.03 0.18 -0.04 3.65 3.84 2i9yA12 GLY 132 H 0.02 0.12 -1.59 -0.55 8.43 6.43 2i9yA12 GLY 132 HA2 0.01 0.30 0.76 -0.51 4.01 4.58 2i9yA12 GLY 132 HA3 0.01 -0.03 0.16 -0.51 4.01 3.64 2i9yA12 SER 133 H 0.01 0.81 0.30 -0.55 8.46 9.03 2i9yA12 SER 133 HA -0.00 -0.13 1.08 -0.75 4.49 4.68 2i9yA12 SER 133 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2i9yA12 SER 133 HB3 -0.01 0.02 -0.13 -0.04 3.93 3.77 2i9yA12 ILE 134 H -0.03 0.66 0.43 -0.55 8.25 8.76 2i9yA12 ILE 134 HA -0.09 0.22 1.11 -0.75 4.18 4.66 2i9yA12 ILE 134 HB -0.14 0.02 0.18 -0.04 1.89 1.91 2i9yA12 ILE 134 HG12 -0.04 -0.10 -0.09 -0.04 1.49 1.22 2i9yA12 ILE 134 HG13 -0.07 0.03 -0.03 -0.04 1.21 1.10 2i9yA12 ILE 134 HG23 -0.57 -0.01 -0.22 -0.04 0.93 0.10 2i9yA12 ILE 134 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.68 2i9yA12 VAL 135 H -0.09 0.77 0.43 -0.55 8.24 8.80 2i9yA12 VAL 135 HA -0.20 0.26 1.11 -0.75 4.13 4.55 2i9yA12 VAL 135 HB -0.19 -0.01 -0.04 -0.04 2.12 1.85 2i9yA12 VAL 135 HG13 0.23 0.02 0.06 -0.04 0.97 1.24 2i9yA12 VAL 135 HG23 -0.68 -0.01 -0.22 -0.04 0.95 -0.01 2i9yA12 HIS 136 H -0.07 0.83 0.30 -0.55 8.41 8.92 2i9yA12 HIS 136 HA -0.05 0.12 0.97 -0.75 4.63 4.92 2i9yA12 HIS 136 HB2 -0.02 0.03 0.30 -0.04 3.26 3.52 2i9yA12 HIS 136 HB3 -0.26 0.00 0.03 -0.04 3.20 2.93 2i9yA12 HIS 136 HD2 -0.02 0.20 0.07 -0.04 6.97 7.16 2i9yA12 HIS 136 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2i9yA12 TRP 137 H 0.20 0.65 0.44 -0.55 7.97 8.71 2i9yA12 TRP 137 HA -0.07 0.18 0.88 -0.75 4.62 4.85 2i9yA12 TRP 137 HB2 -0.07 -0.04 0.16 -0.04 3.23 3.24 2i9yA12 TRP 137 HB3 -0.03 -0.03 -0.05 -0.04 3.23 3.08 2i9yA12 TRP 137 HD1 -0.10 0.14 -0.05 -0.04 7.22 7.17 2i9yA12 TRP 137 HE1 -0.08 -0.02 -0.07 -0.04 10.20 9.99 2i9yA12 TRP 137 HE3 0.02 0.00 -0.13 -0.04 7.59 7.44 2i9yA12 TRP 137 HZ2 -0.11 -0.01 -0.06 -0.04 7.44 7.22 2i9yA12 TRP 137 HZ3 -0.11 -0.02 -0.12 -0.04 7.13 6.85 2i9yA12 TRP 137 HH2 -0.32 -0.03 -0.05 -0.04 7.19 6.74 2i9yA12 HIS 138 H 0.11 0.79 0.41 -0.55 8.41 9.18 2i9yA12 HIS 138 HA 0.11 0.17 1.14 -0.75 4.63 5.30 2i9yA12 HIS 138 HB2 -0.01 -0.08 0.26 -0.04 3.26 3.40 2i9yA12 HIS 138 HB3 0.01 -0.00 0.03 -0.04 3.20 3.20 2i9yA12 HIS 138 HD2 -0.04 0.10 -0.11 -0.04 6.97 6.88 2i9yA12 HIS 138 HE1 -0.04 -0.01 -0.08 -0.04 7.75 7.57 2i9yA12 LEU 139 H 0.16 0.82 0.39 -0.55 8.37 9.19 2i9yA12 LEU 139 HA -0.03 0.20 1.13 -0.75 4.35 4.89 2i9yA12 LEU 139 HB2 0.23 -0.01 0.22 -0.04 1.64 2.03 2i9yA12 LEU 139 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 2i9yA12 LEU 139 HG 0.21 -0.00 -0.16 -0.04 1.64 1.66 2i9yA12 LEU 139 HD13 0.21 -0.04 -0.31 -0.04 0.93 0.75 2i9yA12 LEU 139 HD23 0.21 -0.01 -0.14 -0.04 0.89 0.91 2i9yA12 GLU 140 H -0.08 0.92 0.49 -0.55 8.60 9.38 2i9yA12 GLU 140 HA 0.02 0.16 1.11 -0.75 4.29 4.82 2i9yA12 GLU 140 HB2 -0.03 0.01 0.14 -0.04 2.09 2.18 2i9yA12 GLU 140 HB3 -0.02 0.01 0.02 -0.04 1.99 1.95 2i9yA12 GLU 140 HG2 0.00 0.02 -0.10 -0.04 2.34 2.23 2i9yA12 GLU 140 HG3 0.03 -0.06 -0.46 -0.04 2.34 1.80 2i9yA12 TYR 141 H -0.22 0.74 0.42 -0.55 8.29 8.69 2i9yA12 TYR 141 HA 0.05 0.10 0.75 -0.75 4.56 4.71 2i9yA12 TYR 141 HB2 0.20 0.15 0.20 -0.04 3.06 3.56 2i9yA12 TYR 141 HB3 0.19 -0.08 -0.14 -0.04 2.98 2.92 2i9yA12 TYR 141 HD2 0.18 -0.04 -0.38 -0.04 7.15 6.88 2i9yA12 TYR 141 HE2 0.16 -0.02 -0.19 -0.04 6.85 6.76 2i9yA12 GLU 142 H 0.29 0.64 0.30 -0.55 8.60 9.27 2i9yA12 GLU 142 HA 0.04 0.23 1.10 -0.75 4.29 4.91 2i9yA12 GLU 142 HB2 0.05 -0.05 -0.19 -0.04 2.09 1.86 2i9yA12 GLU 142 HB3 0.10 -0.08 -0.00 -0.04 1.99 1.97 2i9yA12 GLU 142 HG2 0.05 0.09 -0.19 -0.04 2.34 2.24 2i9yA12 GLU 142 HG3 0.02 0.11 -0.13 -0.04 2.34 2.30 2i9yA12 LYS 143 H 0.06 0.81 0.31 -0.55 8.42 9.04 2i9yA12 LYS 143 HA 0.10 0.02 0.66 -0.75 4.32 4.34 2i9yA12 LYS 143 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 2i9yA12 LYS 143 HB3 -0.01 0.03 -0.22 -0.04 1.79 1.55 2i9yA12 LYS 143 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.36 2i9yA12 LYS 143 HG3 0.09 -0.03 0.04 -0.04 1.46 1.52 2i9yA12 LYS 143 HD2 0.18 -0.12 -0.15 -0.04 1.69 1.56 2i9yA12 LYS 143 HD3 0.00 0.16 -0.08 -0.04 1.68 1.72 2i9yA12 LYS 143 HE2 0.41 -0.05 -0.11 -0.04 2.99 3.19 2i9yA12 LYS 143 HE3 -0.08 -0.07 -0.11 -0.04 2.99 2.70 2i9yA12 ILE 144 H -0.03 0.30 0.31 -0.55 8.25 8.28 2i9yA12 ILE 144 HA 0.00 0.15 0.72 -0.75 4.18 4.30 2i9yA12 ILE 144 HB -0.05 -0.00 0.11 -0.04 1.89 1.90 2i9yA12 ILE 144 HG12 0.01 -0.00 -0.11 -0.04 1.49 1.35 2i9yA12 ILE 144 HG13 -0.00 -0.09 -0.14 -0.04 1.21 0.93 2i9yA12 ILE 144 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.81 2i9yA12 ILE 144 HD13 -0.02 0.05 -0.39 -0.04 0.88 0.47 2i9yA12 SER 145 H -0.06 0.27 0.21 -0.55 8.46 8.33 2i9yA12 SER 145 HA -0.03 0.21 0.49 -0.75 4.49 4.41 2i9yA12 SER 145 HB2 -0.03 0.21 -0.08 -0.04 3.95 4.01 2i9yA12 SER 145 HB3 -0.06 -0.03 -0.03 -0.04 3.93 3.77 2i9yA12 GLU 146 H -0.04 0.22 0.17 -0.55 8.60 8.41 2i9yA12 GLU 146 HA -0.05 0.15 0.53 -0.75 4.29 4.16 2i9yA12 GLU 146 HB2 -0.04 -0.07 0.20 -0.04 2.09 2.14 2i9yA12 GLU 146 HB3 -0.04 0.07 0.06 -0.04 1.99 2.04 2i9yA12 GLU 146 HG2 -0.02 0.04 0.02 -0.04 2.34 2.35 2i9yA12 GLU 146 HG3 -0.02 -0.03 0.11 -0.04 2.34 2.35 2i9yA12 GLU 147 H -0.06 0.05 0.02 -0.55 8.60 8.06 2i9yA12 GLU 147 HA -0.08 0.11 0.25 -0.75 4.29 3.82 2i9yA12 GLU 147 HB2 -0.04 -0.00 0.02 -0.04 2.09 2.03 2i9yA12 GLU 147 HB3 -0.01 0.06 0.05 -0.04 1.99 2.06 2i9yA12 GLU 147 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 2i9yA12 GLU 147 HG3 -0.03 -0.12 0.12 -0.04 2.34 2.27 2i9yA12 VAL 148 H -0.14 -0.05 -0.79 -0.55 8.24 6.71 2i9yA12 VAL 148 HA -0.07 0.17 0.55 -0.75 4.13 4.03 2i9yA12 VAL 148 HB -0.08 -0.06 -0.01 -0.04 2.12 1.94 2i9yA12 VAL 148 HG13 -0.15 0.04 0.05 -0.04 0.97 0.87 2i9yA12 VAL 148 HG23 -0.10 0.00 0.11 -0.04 0.95 0.92 2i9yA12 ALA 149 H -0.29 0.20 -0.23 -0.55 8.40 7.53 2i9yA12 ALA 149 HA -0.66 0.04 0.59 -0.75 4.34 3.56 2i9yA12 ALA 149 HB3 -0.06 0.00 0.08 -0.04 1.41 1.40 2i9yA12 HIS 150 H 0.02 0.15 0.05 -0.55 8.41 8.08 2i9yA12 HIS 150 HA 0.05 0.31 0.95 -0.75 4.63 5.19 2i9yA12 HIS 150 HB2 -0.00 -0.04 0.16 -0.04 3.26 3.34 2i9yA12 HIS 150 HB3 0.01 -0.09 0.09 -0.04 3.20 3.16 2i9yA12 HIS 150 HD2 -0.07 0.08 -0.16 -0.04 6.97 6.78 2i9yA12 HIS 150 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.62 2i9yA12 PRO 151 HA 0.03 0.05 0.29 -0.51 4.44 4.30 2i9yA12 PRO 151 HB2 0.10 0.06 -0.05 -0.04 2.28 2.34 2i9yA12 PRO 151 HB3 0.16 0.05 0.03 -0.04 2.02 2.22 2i9yA12 PRO 151 HG2 0.15 0.10 0.00 -0.04 2.03 2.24 2i9yA12 PRO 151 HG3 0.32 0.05 -0.04 -0.04 2.03 2.31 2i9yA12 PRO 151 HD2 0.11 0.16 0.13 -0.04 3.68 4.04 2i9yA12 PRO 151 HD3 0.13 0.25 -0.24 -0.04 3.65 3.75 2i9yA12 GLU 152 H 0.10 0.13 -0.73 -0.55 8.60 7.56 2i9yA12 GLU 152 HA 0.01 0.10 0.39 -0.75 4.29 4.04 2i9yA12 GLU 152 HB2 0.03 0.03 0.03 -0.04 2.09 2.14 2i9yA12 GLU 152 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 2i9yA12 GLU 152 HG2 0.10 -0.07 -0.02 -0.04 2.34 2.31 2i9yA12 GLU 152 HG3 0.03 0.08 0.00 -0.04 2.34 2.41 2i9yA12 THR 153 H 0.05 0.56 -0.05 -0.55 8.28 8.29 2i9yA12 THR 153 HA -0.02 0.07 0.31 -0.75 4.39 4.00 2i9yA12 THR 153 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 2i9yA12 THR 153 HG23 0.03 0.02 0.08 -0.04 1.22 1.31 2i9yA12 LEU 154 H -0.06 0.17 -0.47 -0.55 8.37 7.47 2i9yA12 LEU 154 HA -0.15 0.05 0.34 -0.75 4.35 3.84 2i9yA12 LEU 154 HB2 -0.10 0.18 0.08 -0.04 1.64 1.76 2i9yA12 LEU 154 HB3 -0.08 0.01 -0.04 -0.04 1.64 1.48 2i9yA12 LEU 154 HG -0.24 -0.03 -0.07 -0.04 1.64 1.27 2i9yA12 LEU 154 HD13 -0.82 0.01 -0.11 -0.04 0.93 -0.02 2i9yA12 LEU 154 HD23 -1.06 0.00 -0.13 -0.04 0.89 -0.34 2i9yA12 LEU 155 H -0.06 0.51 -0.11 -0.55 8.37 8.16 2i9yA12 LEU 155 HA -0.17 0.04 0.46 -0.75 4.35 3.92 2i9yA12 LEU 155 HB2 -0.06 0.12 0.15 -0.04 1.64 1.82 2i9yA12 LEU 155 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.50 2i9yA12 LEU 155 HG -0.02 0.09 0.03 -0.04 1.64 1.69 2i9yA12 LEU 155 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2i9yA12 LEU 155 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 2i9yA12 GLN 156 H -0.08 0.46 -0.26 -0.55 8.47 8.05 2i9yA12 GLN 156 HA -0.14 0.07 0.53 -0.75 4.36 4.07 2i9yA12 GLN 156 HB2 -0.05 0.08 0.12 -0.04 2.15 2.25 2i9yA12 GLN 156 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.87 2i9yA12 GLN 156 HG2 -0.05 -0.02 -0.00 -0.04 2.40 2.28 2i9yA12 GLN 156 HG3 -0.04 0.20 0.04 -0.04 2.39 2.55 2i9yA12 GLN 156 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2i9yA12 GLN 156 HE22 0.04 0.01 -0.02 -0.04 7.69 7.67 2i9yA12 PHE 157 H -0.03 0.57 -0.18 -0.55 8.34 8.15 2i9yA12 PHE 157 HA -0.27 -0.01 0.35 -0.75 4.62 3.94 2i9yA12 PHE 157 HB2 -0.20 0.04 0.09 -0.04 3.15 3.04 2i9yA12 PHE 157 HB3 -0.23 0.11 0.15 -0.04 3.06 3.05 2i9yA12 PHE 157 HD2 -0.07 0.03 -0.09 -0.04 7.28 7.11 2i9yA12 PHE 157 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 2i9yA12 PHE 157 HZ -0.06 0.00 -0.08 -0.04 7.32 7.14 2i9yA12 CYS 158 H -0.32 0.59 -0.25 -0.55 8.50 7.97 2i9yA12 CYS 158 HA -1.24 0.03 0.45 -0.75 4.58 3.06 2i9yA12 CYS 158 HB2 -3.08 -0.04 -0.01 -0.04 2.97 -0.20 2i9yA12 CYS 158 HB3 -1.10 -0.00 0.01 -0.04 2.97 1.84 2i9yA12 VAL 159 H -0.40 0.38 -0.38 -0.55 8.24 7.29 2i9yA12 VAL 159 HA -0.24 0.02 0.47 -0.75 4.13 3.63 2i9yA12 VAL 159 HB -0.19 0.15 0.21 -0.04 2.12 2.24 2i9yA12 VAL 159 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.76 2i9yA12 VAL 159 HG23 -0.18 0.11 0.06 -0.04 0.95 0.91 2i9yA12 GLU 160 H -0.35 0.72 -0.02 -0.55 8.60 8.41 2i9yA12 GLU 160 HA -0.18 0.02 0.35 -0.75 4.29 3.73 2i9yA12 GLU 160 HB2 -0.54 0.10 0.15 -0.04 2.09 1.76 2i9yA12 GLU 160 HB3 -0.86 -0.03 -0.12 -0.04 1.99 0.93 2i9yA12 GLU 160 HG2 -0.18 -0.03 -0.07 -0.04 2.34 2.02 2i9yA12 GLU 160 HG3 -0.28 -0.02 -0.04 -0.04 2.34 1.96 2i9yA12 VAL 161 H -0.60 0.55 -0.26 -0.55 8.24 7.39 2i9yA12 VAL 161 HA -0.21 0.03 0.43 -0.75 4.13 3.62 2i9yA12 VAL 161 HB 0.03 0.10 0.08 -0.04 2.12 2.29 2i9yA12 VAL 161 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 2i9yA12 VAL 161 HG23 -0.87 0.06 -0.04 -0.04 0.95 0.06 2i9yA12 SER 162 H -0.09 0.56 -0.20 -0.55 8.46 8.18 2i9yA12 SER 162 HA 0.20 -0.06 0.34 -0.75 4.49 4.21 2i9yA12 SER 162 HB2 -0.04 0.14 0.20 -0.04 3.95 4.21 2i9yA12 SER 162 HB3 0.08 -0.06 0.03 -0.04 3.93 3.93 2i9yA12 LYS 163 H -0.02 0.54 -0.36 -0.55 8.42 8.02 2i9yA12 LYS 163 HA 0.05 0.00 0.40 -0.75 4.32 4.01 2i9yA12 LYS 163 HB2 0.06 0.17 0.19 -0.04 1.87 2.25 2i9yA12 LYS 163 HB3 0.07 -0.04 0.05 -0.04 1.79 1.83 2i9yA12 LYS 163 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 2i9yA12 LYS 163 HG3 -0.03 0.39 0.02 -0.04 1.46 1.79 2i9yA12 LYS 163 HD2 0.07 0.01 0.05 -0.04 1.69 1.78 2i9yA12 LYS 163 HD3 0.11 -0.00 0.05 -0.04 1.68 1.80 2i9yA12 LYS 163 HE2 -0.03 -0.04 -0.22 -0.04 2.99 2.66 2i9yA12 LYS 163 HE3 0.19 -0.06 -0.01 -0.04 2.99 3.06 2i9yA12 GLU 164 H 0.09 0.38 -0.09 -0.55 8.60 8.44 2i9yA12 GLU 164 HA 0.13 0.03 0.43 -0.75 4.29 4.13 2i9yA12 GLU 164 HB2 0.21 -0.11 0.24 -0.04 2.09 2.39 2i9yA12 GLU 164 HB3 0.19 0.08 0.24 -0.04 1.99 2.46 2i9yA12 GLU 164 HG2 0.13 0.30 0.16 -0.04 2.34 2.88 2i9yA12 GLU 164 HG3 0.04 -0.04 -0.17 -0.04 2.34 2.13 2i9yA12 ILE 165 H 0.18 0.68 -0.02 -0.55 8.25 8.54 2i9yA12 ILE 165 HA 0.11 0.05 0.12 -0.75 4.18 3.70 2i9yA12 ILE 165 HB 0.44 0.02 0.04 -0.04 1.89 2.34 2i9yA12 ILE 165 HG12 0.54 -0.02 -0.08 -0.04 1.49 1.89 2i9yA12 ILE 165 HG13 0.30 -0.02 -0.18 -0.04 1.21 1.27 2i9yA12 ILE 165 HG23 0.23 0.06 -0.05 -0.04 0.93 1.13 2i9yA12 ILE 165 HD13 0.19 0.00 -0.02 -0.04 0.88 1.02 2i9yA12 ASP 166 H 0.13 0.51 -0.15 -0.55 8.40 8.35 2i9yA12 ASP 166 HA 0.11 -0.04 0.34 -0.75 4.63 4.29 2i9yA12 ASP 166 HB2 0.09 -0.05 0.16 -0.04 2.71 2.86 2i9yA12 ASP 166 HB3 0.08 0.26 0.23 -0.04 2.70 3.23 2i9yA12 GLU 167 H 0.09 0.46 -0.06 -0.55 8.60 8.55 2i9yA12 GLU 167 HA 0.05 0.04 0.46 -0.75 4.29 4.08 2i9yA12 GLU 167 HB2 0.06 0.18 0.17 -0.04 2.09 2.47 2i9yA12 GLU 167 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 2i9yA12 GLU 167 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 2i9yA12 GLU 167 HG3 0.05 0.04 0.14 -0.04 2.34 2.52 2i9yA12 HIS 168 H 0.16 0.53 -0.27 -0.55 8.41 8.28 2i9yA12 HIS 168 HA -0.01 -0.00 0.43 -0.75 4.63 4.29 2i9yA12 HIS 168 HB2 -0.01 0.22 0.10 -0.04 3.26 3.53 2i9yA12 HIS 168 HB3 0.00 0.07 0.09 -0.04 3.20 3.32 2i9yA12 HIS 168 HD2 -0.06 0.01 -0.23 -0.04 6.97 6.64 2i9yA12 HIS 168 HE1 -0.44 -0.02 -0.02 -0.04 7.75 7.23 2i9yA12 LEU 169 H 0.16 0.51 -0.15 -0.55 8.37 8.35 2i9yA12 LEU 169 HA 0.12 0.07 0.44 -0.75 4.35 4.22 2i9yA12 LEU 169 HB2 0.12 0.13 0.12 -0.04 1.64 1.97 2i9yA12 LEU 169 HB3 0.10 -0.08 -0.05 -0.04 1.64 1.57 2i9yA12 LEU 169 HG 0.15 -0.02 -0.15 -0.04 1.64 1.58 2i9yA12 LEU 169 HD13 0.20 0.07 -0.07 -0.04 0.93 1.09 2i9yA12 LEU 169 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.87 2i9yA12 LEU 170 H 0.06 0.27 -0.35 -0.55 8.37 7.80 2i9yA12 LEU 170 HA 0.02 0.11 0.68 -0.75 4.35 4.40 2i9yA12 LEU 170 HB2 0.02 0.07 0.09 -0.04 1.64 1.79 2i9yA12 LEU 170 HB3 0.02 -0.04 0.08 -0.04 1.64 1.65 2i9yA12 LEU 170 HG 0.05 0.15 -0.02 -0.04 1.64 1.77 2i9yA12 LEU 170 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.83 2i9yA12 LEU 170 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 2i9yA12 ALA 171 H -0.00 0.17 -0.38 -0.55 8.40 7.64 2i9yA12 ALA 171 HA -0.03 0.01 0.58 -0.75 4.34 4.14 2i9yA12 ALA 171 HB3 -0.11 0.01 0.13 -0.04 1.41 1.40 2i9yA12 GLU 172 H -0.04 0.49 0.03 -0.55 8.60 8.53 2i9yA12 GLU 172 HA -0.04 0.17 0.91 -0.75 4.29 4.58 2i9yA12 GLU 172 HB2 0.01 0.04 -0.01 -0.04 2.09 2.10 2i9yA12 GLU 172 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.97 2i9yA12 GLU 172 HG2 -0.07 0.03 -0.14 -0.04 2.34 2.12 2i9yA12 GLU 172 HG3 -0.26 0.01 -0.08 -0.04 2.34 1.97 2i9yA12 GLU 173 H -0.02 0.11 0.08 -0.55 8.60 8.22 2i9yA12 GLU 173 HA -0.03 0.22 0.64 -0.75 4.29 4.37 2i9yA12 GLU 173 HB2 -0.02 0.12 -0.22 -0.04 2.09 1.92 2i9yA12 GLU 173 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.94 2i9yA12 GLU 173 HG2 -0.04 -0.02 0.05 -0.04 2.34 2.28 2i9yA12 GLU 173 HG3 -0.05 0.00 0.05 -0.04 2.34 2.31