============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 -20.277 -19.678 28.383 -99.200 -91.000 HIS 6 0.900 -14.287 -23.068 32.562 -99.200 -91.000 HIS 7 0.900 -12.985 -15.712 30.335 -99.200 -91.000 HIS 8 0.900 -11.144 -21.821 24.825 -99.200 -91.000 HIS 9 0.900 -4.399 -15.729 24.618 -99.200 -91.000 HIS 10 0.900 -4.483 -20.074 20.143 -99.200 -91.000 TYR 18 0.840 13.817 -2.299 25.387 -99.200 -91.000 PHE 19 1.000 9.313 -6.716 15.958 -99.200 -91.000 HIS 22 0.900 15.343 0.650 8.650 -99.200 -91.000 TYR 48 0.840 -12.857 -1.182 -7.344 -99.200 -91.000 PHE 49 1.000 -9.409 -8.457 -1.711 -99.200 -91.000 TYR 54 0.840 -1.388 -4.842 -7.701 -99.200 -91.000 TRP 62 1.040 10.732 -8.113 -1.557 -99.200 -91.000 TRP6 62 1.020 8.430 -8.088 -2.033 -99.200 -91.000 PHE 79 1.000 -2.625 13.440 2.124 -99.200 -91.000 PHE 85 1.000 -3.145 -9.773 -0.229 -99.200 -91.000 PHE 97 1.000 1.293 2.256 -10.031 -99.200 -91.000 TYR 103 0.840 -7.710 -2.130 -0.403 -99.200 -91.000 PHE 120 1.000 8.301 9.284 -15.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ki8A10 MET 1 HA -0.02 -0.08 0.19 -0.75 4.52 3.85 2ki8A10 MET 1 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 2ki8A10 MET 1 HB3 -0.03 -0.01 -0.05 -0.04 2.03 1.90 2ki8A10 MET 1 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.59 2ki8A10 MET 1 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 2ki8A10 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2ki8A10 GLY 2 H -0.02 0.11 0.06 -0.55 8.43 8.03 2ki8A10 GLY 2 HA2 -0.04 0.15 0.80 -0.51 4.01 4.41 2ki8A10 GLY 2 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.79 2ki8A10 SER 3 H -0.07 0.34 0.17 -0.55 8.46 8.36 2ki8A10 SER 3 HA -0.11 0.10 0.63 -0.75 4.49 4.35 2ki8A10 SER 3 HB2 -0.22 -0.03 -0.02 -0.04 3.95 3.64 2ki8A10 SER 3 HB3 -0.09 0.07 -0.24 -0.04 3.93 3.62 2ki8A10 SER 4 H -0.22 0.22 0.10 -0.55 8.46 8.02 2ki8A10 SER 4 HA -0.22 0.15 0.83 -0.75 4.49 4.49 2ki8A10 SER 4 HB2 -0.25 0.01 -0.05 -0.04 3.95 3.62 2ki8A10 SER 4 HB3 -0.12 0.07 -0.17 -0.04 3.93 3.67 2ki8A10 HIS 5 H -0.23 0.23 0.13 -0.55 8.41 8.00 2ki8A10 HIS 5 HA -0.22 0.15 0.81 -0.75 4.63 4.61 2ki8A10 HIS 5 HB2 -0.19 -0.00 0.05 -0.04 3.26 3.08 2ki8A10 HIS 5 HB3 -0.19 0.06 0.02 -0.04 3.20 3.04 2ki8A10 HIS 5 HD2 -0.07 0.10 0.10 -0.04 6.97 7.06 2ki8A10 HIS 5 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.63 2ki8A10 HIS 6 H -0.06 0.14 0.12 -0.55 8.41 8.08 2ki8A10 HIS 6 HA -0.14 0.15 0.64 -0.75 4.63 4.53 2ki8A10 HIS 6 HB2 -0.16 -0.00 0.09 -0.04 3.26 3.14 2ki8A10 HIS 6 HB3 -0.07 0.01 -0.02 -0.04 3.20 3.09 2ki8A10 HIS 6 HD2 -0.00 0.02 -0.05 -0.04 6.97 6.89 2ki8A10 HIS 6 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.67 2ki8A10 HIS 7 H 0.11 0.16 0.08 -0.55 8.41 8.22 2ki8A10 HIS 7 HA 0.06 0.19 0.65 -0.75 4.63 4.78 2ki8A10 HIS 7 HB2 0.04 -0.02 0.20 -0.04 3.26 3.44 2ki8A10 HIS 7 HB3 0.05 0.04 0.07 -0.04 3.20 3.31 2ki8A10 HIS 7 HD2 0.03 0.01 -0.05 -0.04 6.97 6.91 2ki8A10 HIS 7 HE1 -0.02 0.01 0.04 -0.04 7.75 7.73 2ki8A10 HIS 8 H 0.01 0.30 -0.10 -0.55 8.41 8.07 2ki8A10 HIS 8 HA 0.07 0.04 0.54 -0.75 4.63 4.53 2ki8A10 HIS 8 HB2 0.02 0.03 -0.03 -0.04 3.26 3.24 2ki8A10 HIS 8 HB3 0.03 -0.02 0.03 -0.04 3.20 3.20 2ki8A10 HIS 8 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 2ki8A10 HIS 8 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.72 2ki8A10 HIS 9 H 0.16 0.18 0.20 -0.55 8.41 8.41 2ki8A10 HIS 9 HA -0.16 0.16 0.86 -0.75 4.63 4.75 2ki8A10 HIS 9 HB2 0.02 0.07 -0.20 -0.04 3.26 3.12 2ki8A10 HIS 9 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.14 2ki8A10 HIS 9 HD2 -0.05 0.03 0.03 -0.04 6.97 6.93 2ki8A10 HIS 9 HE1 0.01 -0.02 0.07 -0.04 7.75 7.76 2ki8A10 HIS 10 H -0.99 0.15 0.12 -0.55 8.41 7.15 2ki8A10 HIS 10 HA -0.12 0.08 0.69 -0.75 4.63 4.52 2ki8A10 HIS 10 HB2 -0.33 -0.00 0.12 -0.04 3.26 3.01 2ki8A10 HIS 10 HB3 -0.14 0.04 -0.03 -0.04 3.20 3.03 2ki8A10 HIS 10 HD2 -0.12 0.03 -0.12 -0.04 6.97 6.71 2ki8A10 HIS 10 HE1 -0.09 0.01 -0.01 -0.04 7.75 7.62 2ki8A10 SER 11 H 0.06 0.14 0.13 -0.55 8.46 8.24 2ki8A10 SER 11 HA 0.12 0.08 0.30 -0.75 4.49 4.23 2ki8A10 SER 11 HB2 0.03 -0.03 0.20 -0.04 3.95 4.11 2ki8A10 SER 11 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 2ki8A10 SER 12 H 0.12 0.31 0.34 -0.55 8.46 8.67 2ki8A10 SER 12 HA 0.02 0.03 0.63 -0.75 4.49 4.42 2ki8A10 SER 12 HB2 0.07 0.01 0.10 -0.04 3.95 4.08 2ki8A10 SER 12 HB3 0.08 -0.00 0.12 -0.04 3.93 4.09 2ki8A10 GLY 13 H 0.00 0.06 0.12 -0.55 8.43 8.07 2ki8A10 GLY 13 HA2 0.01 0.19 0.57 -0.51 4.01 4.27 2ki8A10 GLY 13 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 2ki8A10 ARG 14 H -0.00 0.15 0.12 -0.55 8.46 8.17 2ki8A10 ARG 14 HA -0.01 0.13 0.82 -0.75 4.34 4.53 2ki8A10 ARG 14 HB2 -0.00 -0.02 0.19 -0.04 1.90 2.02 2ki8A10 ARG 14 HB3 -0.00 0.06 0.03 -0.04 1.80 1.85 2ki8A10 ARG 14 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 2ki8A10 ARG 14 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 2ki8A10 ARG 14 HD2 0.00 0.01 -0.26 -0.04 3.22 2.93 2ki8A10 ARG 14 HD3 0.00 -0.03 0.05 -0.04 3.22 3.19 2ki8A10 GLU 15 H -0.02 0.16 0.06 -0.55 8.60 8.25 2ki8A10 GLU 15 HA -0.02 0.22 0.82 -0.75 4.29 4.56 2ki8A10 GLU 15 HB2 -0.08 0.07 0.03 -0.04 2.09 2.08 2ki8A10 GLU 15 HB3 -0.07 -0.17 0.18 -0.04 1.99 1.89 2ki8A10 GLU 15 HG2 -0.04 0.05 -0.14 -0.04 2.34 2.17 2ki8A10 GLU 15 HG3 -0.04 -0.02 -0.35 -0.04 2.34 1.90 2ki8A10 ASN 16 H -0.03 0.11 0.10 -0.55 8.53 8.16 2ki8A10 ASN 16 HA 0.05 0.01 0.42 -0.75 4.76 4.48 2ki8A10 ASN 16 HB2 0.02 -0.00 0.16 -0.04 2.88 3.02 2ki8A10 ASN 16 HB3 0.02 -0.03 0.18 -0.04 2.79 2.91 2ki8A10 ASN 16 HD21 0.25 -0.05 0.01 -0.04 7.03 7.20 2ki8A10 ASN 16 HD22 0.17 0.03 -0.03 -0.04 7.74 7.87 2ki8A10 LEU 17 H 0.08 0.09 0.27 -0.55 8.37 8.26 2ki8A10 LEU 17 HA 0.01 0.06 0.48 -0.75 4.35 4.15 2ki8A10 LEU 17 HB2 0.16 -0.00 0.10 -0.04 1.64 1.85 2ki8A10 LEU 17 HB3 -0.17 -0.04 0.11 -0.04 1.64 1.51 2ki8A10 LEU 17 HG 0.03 0.08 0.11 -0.04 1.64 1.81 2ki8A10 LEU 17 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2ki8A10 LEU 17 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 2ki8A10 TYR 18 H -0.19 0.14 0.16 -0.55 8.29 7.85 2ki8A10 TYR 18 HA 0.04 0.04 0.30 -0.75 4.56 4.19 2ki8A10 TYR 18 HB2 0.04 0.21 -0.02 -0.04 3.06 3.25 2ki8A10 TYR 18 HB3 0.02 -0.00 0.17 -0.04 2.98 3.13 2ki8A10 TYR 18 HD2 0.02 0.02 -0.15 -0.04 7.15 7.00 2ki8A10 TYR 18 HE2 0.01 0.00 -0.02 -0.04 6.85 6.81 2ki8A10 PHE 19 H 0.22 0.04 -0.49 -0.55 8.34 7.55 2ki8A10 PHE 19 HA 0.05 -0.04 0.31 -0.75 4.62 4.18 2ki8A10 PHE 19 HB2 0.02 0.26 0.08 -0.04 3.15 3.48 2ki8A10 PHE 19 HB3 0.01 -0.05 0.08 -0.04 3.06 3.05 2ki8A10 PHE 19 HD2 0.02 -0.00 -0.06 -0.04 7.28 7.19 2ki8A10 PHE 19 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 2ki8A10 PHE 19 HZ 0.00 0.03 -0.07 -0.04 7.32 7.24 2ki8A10 GLN 20 H -0.44 -0.10 0.27 -0.55 8.47 7.65 2ki8A10 GLN 20 HA -0.32 0.13 0.69 -0.75 4.36 4.11 2ki8A10 GLN 20 HB2 -0.07 0.11 -0.17 -0.04 2.15 1.98 2ki8A10 GLN 20 HB3 -0.10 0.03 0.03 -0.04 2.02 1.94 2ki8A10 GLN 20 HG2 -0.10 -0.04 -0.18 -0.04 2.40 2.05 2ki8A10 GLN 20 HG3 -0.09 -0.02 0.06 -0.04 2.39 2.30 2ki8A10 GLN 20 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.79 2ki8A10 GLN 20 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 2ki8A10 GLY 21 H -0.38 -0.10 0.22 -0.55 8.43 7.62 2ki8A10 GLY 21 HA2 -0.15 0.04 0.35 -0.51 4.01 3.74 2ki8A10 GLY 21 HA3 -0.23 0.10 0.61 -0.51 4.01 3.98 2ki8A10 HIS 22 H -0.02 0.16 0.08 -0.55 8.41 8.08 2ki8A10 HIS 22 HA -0.05 0.06 0.55 -0.75 4.63 4.44 2ki8A10 HIS 22 HB2 -0.03 0.12 -0.08 -0.04 3.26 3.23 2ki8A10 HIS 22 HB3 -0.03 0.02 0.04 -0.04 3.20 3.18 2ki8A10 HIS 22 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.80 2ki8A10 HIS 22 HE1 -0.00 -0.04 0.00 -0.04 7.75 7.66 2ki8A10 MET 23 H -0.18 0.12 0.11 -0.55 8.47 7.98 2ki8A10 MET 23 HA -0.10 0.14 0.79 -0.75 4.52 4.59 2ki8A10 MET 23 HB2 -0.08 0.05 -0.02 -0.04 2.15 2.06 2ki8A10 MET 23 HB3 -0.08 -0.01 0.07 -0.04 2.03 1.97 2ki8A10 MET 23 HG2 -0.13 -0.05 0.10 -0.04 2.63 2.52 2ki8A10 MET 23 HG3 -0.11 -0.02 -0.12 -0.04 2.56 2.27 2ki8A10 MET 23 HE3 -0.04 0.00 -0.12 -0.04 2.10 1.90 2ki8A10 LEU 24 H -0.07 0.65 0.39 -0.55 8.37 8.79 2ki8A10 LEU 24 HA -0.12 0.14 0.96 -0.75 4.35 4.58 2ki8A10 LEU 24 HB2 -0.00 -0.00 0.13 -0.04 1.64 1.73 2ki8A10 LEU 24 HB3 0.01 0.01 -0.03 -0.04 1.64 1.60 2ki8A10 LEU 24 HG -0.02 0.12 -0.27 -0.04 1.64 1.43 2ki8A10 LEU 24 HD13 0.09 -0.03 -0.00 -0.04 0.93 0.95 2ki8A10 LEU 24 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 2ki8A10 GLU 25 H -0.03 0.14 0.20 -0.55 8.60 8.36 2ki8A10 GLU 25 HA -0.01 0.15 0.92 -0.75 4.29 4.60 2ki8A10 GLU 25 HB2 -0.00 -0.06 0.20 -0.04 2.09 2.18 2ki8A10 GLU 25 HB3 0.01 0.05 0.07 -0.04 1.99 2.07 2ki8A10 GLU 25 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2ki8A10 GLU 25 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 2ki8A10 VAL 26 H 0.02 0.71 0.29 -0.55 8.24 8.71 2ki8A10 VAL 26 HA 0.03 0.46 0.63 -0.75 4.13 4.49 2ki8A10 VAL 26 HB 0.04 -0.08 -0.39 -0.04 2.12 1.65 2ki8A10 VAL 26 HG13 0.04 -0.04 -0.51 -0.04 0.97 0.42 2ki8A10 VAL 26 HG23 0.02 -0.01 -0.40 -0.04 0.95 0.52 2ki8A10 GLU 27 H 0.04 0.34 0.22 -0.55 8.60 8.66 2ki8A10 GLU 27 HA 0.04 0.10 0.86 -0.75 4.29 4.53 2ki8A10 GLU 27 HB2 0.04 0.07 0.05 -0.04 2.09 2.21 2ki8A10 GLU 27 HB3 0.06 -0.05 0.14 -0.04 1.99 2.09 2ki8A10 GLU 27 HG2 0.05 -0.09 -0.45 -0.04 2.34 1.81 2ki8A10 GLU 27 HG3 0.04 0.08 -0.33 -0.04 2.34 2.09 2ki8A10 VAL 28 H 0.02 0.63 0.00 -0.55 8.24 8.35 2ki8A10 VAL 28 HA 0.01 0.15 0.53 -0.75 4.13 4.06 2ki8A10 VAL 28 HB -0.02 0.16 0.11 -0.04 2.12 2.33 2ki8A10 VAL 28 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 2ki8A10 VAL 28 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.69 2ki8A10 ILE 29 H 0.00 0.71 0.42 -0.55 8.25 8.83 2ki8A10 ILE 29 HA -0.02 0.01 0.74 -0.75 4.18 4.16 2ki8A10 ILE 29 HB 0.19 -0.11 0.04 -0.04 1.89 1.97 2ki8A10 ILE 29 HG12 0.09 -0.08 -0.31 -0.04 1.49 1.15 2ki8A10 ILE 29 HG13 0.10 0.38 0.03 -0.04 1.21 1.68 2ki8A10 ILE 29 HG23 0.11 0.03 -0.10 -0.04 0.93 0.93 2ki8A10 ILE 29 HD13 0.19 -0.03 -0.17 -0.04 0.88 0.83 2ki8A10 SER 30 H -0.07 0.19 0.13 -0.55 8.46 8.17 2ki8A10 SER 30 HA -0.34 0.60 0.94 -0.75 4.49 4.94 2ki8A10 SER 30 HB2 -0.14 0.03 -0.20 -0.04 3.95 3.60 2ki8A10 SER 30 HB3 -0.10 0.00 0.09 -0.04 3.93 3.88 2ki8A10 GLY 31 H -0.39 0.42 0.16 -0.55 8.43 8.07 2ki8A10 GLY 31 HA2 0.07 0.19 0.75 -0.51 4.01 4.51 2ki8A10 GLY 31 HA3 0.27 0.03 0.32 -0.51 4.01 4.12 2ki8A10 ARG 32 H 0.00 0.32 0.15 -0.55 8.46 8.38 2ki8A10 ARG 32 HA -0.02 -0.02 0.71 -0.75 4.34 4.25 2ki8A10 ARG 32 HB2 -0.00 0.25 0.14 -0.04 1.90 2.25 2ki8A10 ARG 32 HB3 -0.02 -0.00 0.12 -0.04 1.80 1.86 2ki8A10 ARG 32 HG2 -0.01 0.02 0.20 -0.04 1.67 1.84 2ki8A10 ARG 32 HG3 -0.00 -0.04 0.20 -0.04 1.67 1.79 2ki8A10 ARG 32 HD2 -0.00 -0.02 0.08 -0.04 3.22 3.24 2ki8A10 ARG 32 HD3 -0.01 0.01 0.10 -0.04 3.22 3.27 2ki8A10 THR 33 H 0.01 0.35 0.10 -0.55 8.28 8.19 2ki8A10 THR 33 HA 0.01 0.23 0.77 -0.75 4.39 4.64 2ki8A10 THR 33 HB 0.04 -0.01 -0.03 -0.04 4.32 4.28 2ki8A10 THR 33 HG23 0.04 0.02 0.00 -0.04 1.22 1.24 2ki8A10 LEU 34 H -0.03 -0.02 0.11 -0.55 8.37 7.88 2ki8A10 LEU 34 HA -0.02 0.23 0.84 -0.75 4.35 4.65 2ki8A10 LEU 34 HB2 -0.11 0.01 0.02 -0.04 1.64 1.52 2ki8A10 LEU 34 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.55 2ki8A10 LEU 34 HG -0.10 -0.13 0.17 -0.04 1.64 1.53 2ki8A10 LEU 34 HD13 -0.34 0.06 -0.12 -0.04 0.93 0.49 2ki8A10 LEU 34 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 2ki8A10 ASN 35 H -0.04 0.04 0.05 -0.55 8.53 8.03 2ki8A10 ASN 35 HA 0.07 0.14 0.68 -0.75 4.76 4.89 2ki8A10 ASN 35 HB2 0.04 0.08 0.10 -0.04 2.88 3.06 2ki8A10 ASN 35 HB3 0.01 -0.02 0.17 -0.04 2.79 2.90 2ki8A10 ASN 35 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 2ki8A10 ASN 35 HD22 0.04 0.01 -0.17 -0.04 7.74 7.58 2ki8A10 GLN 36 H 0.03 0.34 0.00 -0.55 8.47 8.30 2ki8A10 GLN 36 HA 0.01 0.25 0.70 -0.75 4.36 4.56 2ki8A10 GLN 36 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.09 2ki8A10 GLN 36 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 2ki8A10 GLN 36 HG2 0.01 0.14 -0.31 -0.04 2.40 2.19 2ki8A10 GLN 36 HG3 0.01 -0.12 -0.80 -0.04 2.39 1.44 2ki8A10 GLN 36 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2ki8A10 GLN 36 HE22 0.00 -0.05 0.01 -0.04 7.69 7.62 2ki8A10 GLY 37 H 0.04 0.12 -0.32 -0.55 8.43 7.72 2ki8A10 GLY 37 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 2ki8A10 GLY 37 HA3 0.02 0.14 0.54 -0.51 4.01 4.20 2ki8A10 ALA 38 H 0.04 0.13 0.01 -0.55 8.40 8.04 2ki8A10 ALA 38 HA 0.02 0.04 0.55 -0.75 4.34 4.20 2ki8A10 ALA 38 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2ki8A10 THR 39 H 0.01 0.09 0.18 -0.55 8.28 8.01 2ki8A10 THR 39 HA 0.03 0.20 0.42 -0.75 4.39 4.29 2ki8A10 THR 39 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 2ki8A10 THR 39 HG23 0.00 0.06 0.07 -0.04 1.22 1.32 2ki8A10 VAL 40 H -0.06 0.21 0.11 -0.55 8.24 7.95 2ki8A10 VAL 40 HA -0.84 0.16 0.32 -0.75 4.13 3.02 2ki8A10 VAL 40 HB -0.34 -0.00 0.03 -0.04 2.12 1.76 2ki8A10 VAL 40 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 2ki8A10 VAL 40 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 2ki8A10 GLU 41 H -0.09 0.03 -0.36 -0.55 8.60 7.63 2ki8A10 GLU 41 HA -0.08 0.12 0.38 -0.75 4.29 3.96 2ki8A10 GLU 41 HB2 -0.04 0.00 0.06 -0.04 2.09 2.07 2ki8A10 GLU 41 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.93 2ki8A10 GLU 41 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 2ki8A10 GLU 41 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 2ki8A10 GLU 42 H -0.04 0.03 -0.14 -0.55 8.60 7.90 2ki8A10 GLU 42 HA -0.01 0.09 0.41 -0.75 4.29 4.03 2ki8A10 GLU 42 HB2 -0.00 0.03 -0.00 -0.04 2.09 2.07 2ki8A10 GLU 42 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 2ki8A10 GLU 42 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 2ki8A10 GLU 42 HG3 -0.00 0.06 0.05 -0.04 2.34 2.40 2ki8A10 LYS 43 H -0.12 0.09 -1.03 -0.55 8.42 6.81 2ki8A10 LYS 43 HA 0.03 0.18 0.72 -0.75 4.32 4.49 2ki8A10 LYS 43 HB2 -0.14 0.06 -0.03 -0.04 1.87 1.71 2ki8A10 LYS 43 HB3 0.30 -0.10 0.11 -0.04 1.79 2.06 2ki8A10 LYS 43 HG2 0.10 0.04 -0.17 -0.04 1.46 1.38 2ki8A10 LYS 43 HG3 0.05 -0.10 -0.47 -0.04 1.46 0.91 2ki8A10 LYS 43 HD2 0.13 -0.07 -0.06 -0.04 1.69 1.65 2ki8A10 LYS 43 HD3 0.33 0.10 -0.14 -0.04 1.68 1.94 2ki8A10 LYS 43 HE2 0.14 0.10 -0.03 -0.04 2.99 3.15 2ki8A10 LYS 43 HE3 0.39 -0.07 -0.04 -0.04 2.99 3.22 2ki8A10 LEU 44 H -0.07 0.36 -0.21 -0.55 8.37 7.91 2ki8A10 LEU 44 HA -0.09 -0.02 0.56 -0.75 4.35 4.05 2ki8A10 LEU 44 HB2 -0.03 0.08 0.24 -0.04 1.64 1.89 2ki8A10 LEU 44 HB3 -0.01 -0.09 0.12 -0.04 1.64 1.61 2ki8A10 LEU 44 HG -0.09 0.10 0.21 -0.04 1.64 1.82 2ki8A10 LEU 44 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 2ki8A10 LEU 44 HD23 -0.06 -0.04 -0.08 -0.04 0.89 0.67 2ki8A10 THR 45 H 0.09 0.43 0.44 -0.55 8.28 8.69 2ki8A10 THR 45 HA 0.05 0.17 0.63 -0.75 4.39 4.49 2ki8A10 THR 45 HB 0.05 0.21 -0.11 -0.04 4.32 4.43 2ki8A10 THR 45 HG23 0.13 -0.03 -0.07 -0.04 1.22 1.21 2ki8A10 GLU 46 H 0.06 0.27 0.18 -0.55 8.60 8.56 2ki8A10 GLU 46 HA 0.12 0.05 0.49 -0.75 4.29 4.20 2ki8A10 GLU 46 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 2ki8A10 GLU 46 HB3 0.04 0.04 0.10 -0.04 1.99 2.12 2ki8A10 GLU 46 HG2 0.06 0.01 -0.02 -0.04 2.34 2.35 2ki8A10 GLU 46 HG3 -0.07 -0.01 0.12 -0.04 2.34 2.33 2ki8A10 GLU 47 H 0.10 0.07 -0.27 -0.55 8.60 7.96 2ki8A10 GLU 47 HA 0.09 0.11 0.45 -0.75 4.29 4.18 2ki8A10 GLU 47 HB2 0.07 0.02 0.07 -0.04 2.09 2.21 2ki8A10 GLU 47 HB3 0.11 -0.01 0.03 -0.04 1.99 2.07 2ki8A10 GLU 47 HG2 0.06 0.03 -0.23 -0.04 2.34 2.17 2ki8A10 GLU 47 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 2ki8A10 TYR 48 H 0.25 0.17 -0.17 -0.55 8.29 7.98 2ki8A10 TYR 48 HA 0.06 0.07 0.43 -0.75 4.56 4.38 2ki8A10 TYR 48 HB2 0.07 0.16 0.28 -0.04 3.06 3.53 2ki8A10 TYR 48 HB3 0.12 -0.03 0.19 -0.04 2.98 3.21 2ki8A10 TYR 48 HD2 0.08 -0.01 -0.04 -0.04 7.15 7.12 2ki8A10 TYR 48 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 2ki8A10 PHE 49 H 0.36 0.29 -0.18 -0.55 8.34 8.26 2ki8A10 PHE 49 HA 0.18 0.00 0.40 -0.75 4.62 4.44 2ki8A10 PHE 49 HB2 0.14 -0.08 0.15 -0.04 3.15 3.33 2ki8A10 PHE 49 HB3 0.10 0.17 0.29 -0.04 3.06 3.59 2ki8A10 PHE 49 HD2 0.15 -0.09 0.01 -0.04 7.28 7.30 2ki8A10 PHE 49 HE2 0.21 0.01 0.03 -0.04 7.38 7.59 2ki8A10 PHE 49 HZ 0.29 0.06 -0.04 -0.04 7.32 7.59 2ki8A10 ASN 50 H 0.31 0.58 0.04 -0.55 8.53 8.92 2ki8A10 ASN 50 HA 0.10 0.02 0.27 -0.75 4.76 4.39 2ki8A10 ASN 50 HB2 0.10 0.08 0.09 -0.04 2.88 3.11 2ki8A10 ASN 50 HB3 0.06 -0.01 0.06 -0.04 2.79 2.87 2ki8A10 ASN 50 HD21 0.08 -0.01 -0.01 -0.04 7.03 7.05 2ki8A10 ASN 50 HD22 0.08 -0.06 -0.01 -0.04 7.74 7.71 2ki8A10 ALA 51 H 0.02 0.19 -0.79 -0.55 8.40 7.27 2ki8A10 ALA 51 HA 0.12 0.07 0.49 -0.75 4.34 4.27 2ki8A10 ALA 51 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 2ki8A10 VAL 52 H -0.18 0.47 0.05 -0.55 8.24 8.04 2ki8A10 VAL 52 HA -0.36 0.19 0.77 -0.75 4.13 3.98 2ki8A10 VAL 52 HB -0.15 -0.14 0.15 -0.04 2.12 1.94 2ki8A10 VAL 52 HG13 -0.29 -0.00 -0.12 -0.04 0.97 0.52 2ki8A10 VAL 52 HG23 -0.03 0.09 0.04 -0.04 0.95 1.00 2ki8A10 ASN 53 H -0.25 0.27 -0.31 -0.55 8.53 7.70 2ki8A10 ASN 53 HA -0.90 0.12 0.73 -0.75 4.76 3.96 2ki8A10 ASN 53 HB2 -0.47 0.17 0.03 -0.04 2.88 2.57 2ki8A10 ASN 53 HB3 -0.10 -0.08 0.20 -0.04 2.79 2.77 2ki8A10 ASN 53 HD21 -0.67 0.36 0.08 -0.04 7.03 6.77 2ki8A10 ASN 53 HD22 -0.45 -0.17 0.01 -0.04 7.74 7.09 2ki8A10 TYR 54 H -0.39 0.23 -0.31 -0.55 8.29 7.28 2ki8A10 TYR 54 HA 0.06 0.25 0.90 -0.75 4.56 5.01 2ki8A10 TYR 54 HB2 0.08 0.01 -0.03 -0.04 3.06 3.08 2ki8A10 TYR 54 HB3 0.03 0.00 -0.25 -0.04 2.98 2.72 2ki8A10 TYR 54 HD2 -0.01 0.00 -0.29 -0.04 7.15 6.82 2ki8A10 TYR 54 HE2 0.03 -0.00 0.00 -0.04 6.85 6.84 2ki8A10 ALA 55 H 0.23 0.60 0.31 -0.55 8.40 9.00 2ki8A10 ALA 55 HA -0.01 0.25 0.91 -0.75 4.34 4.74 2ki8A10 ALA 55 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.27 2ki8A10 GLU 56 H 0.18 0.76 0.28 -0.55 8.60 9.27 2ki8A10 GLU 56 HA 0.20 0.35 0.91 -0.75 4.29 5.00 2ki8A10 GLU 56 HB2 0.26 -0.07 0.17 -0.04 2.09 2.41 2ki8A10 GLU 56 HB3 0.14 -0.12 -0.06 -0.04 1.99 1.91 2ki8A10 GLU 56 HG2 0.22 0.05 -0.21 -0.04 2.34 2.36 2ki8A10 GLU 56 HG3 0.40 0.07 -0.09 -0.04 2.34 2.67 2ki8A10 ILE 57 H 0.24 0.70 0.39 -0.55 8.25 9.03 2ki8A10 ILE 57 HA 0.16 0.18 0.89 -0.75 4.18 4.66 2ki8A10 ILE 57 HB 0.56 0.00 -0.04 -0.04 1.89 2.37 2ki8A10 ILE 57 HG12 0.15 0.01 -0.19 -0.04 1.49 1.41 2ki8A10 ILE 57 HG13 0.15 0.03 -0.32 -0.04 1.21 1.03 2ki8A10 ILE 57 HG23 0.21 0.05 -0.13 -0.04 0.93 1.02 2ki8A10 ILE 57 HD13 0.28 -0.01 -0.22 -0.04 0.88 0.88 2ki8A10 ASN 58 H 0.13 0.19 0.15 -0.55 8.53 8.46 2ki8A10 ASN 58 HA 0.06 0.24 0.63 -0.75 4.76 4.93 2ki8A10 ASN 58 HB2 0.07 0.42 -0.09 -0.04 2.88 3.25 2ki8A10 ASN 58 HB3 0.09 -0.22 0.14 -0.04 2.79 2.76 2ki8A10 ASN 58 HD21 0.04 0.73 0.15 -0.04 7.03 7.91 2ki8A10 ASN 58 HD22 0.03 -0.05 0.08 -0.04 7.74 7.76 2ki8A10 GLU 59 H 0.02 0.25 0.21 -0.55 8.60 8.53 2ki8A10 GLU 59 HA 0.03 0.11 0.31 -0.75 4.29 3.99 2ki8A10 GLU 59 HB2 -0.08 0.08 0.14 -0.04 2.09 2.18 2ki8A10 GLU 59 HB3 0.00 -0.03 0.14 -0.04 1.99 2.06 2ki8A10 GLU 59 HG2 0.04 0.00 -0.19 -0.04 2.34 2.15 2ki8A10 GLU 59 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 2ki8A10 GLU 60 H 0.07 0.09 -0.12 -0.55 8.60 8.10 2ki8A10 GLU 60 HA 0.09 0.14 0.43 -0.75 4.29 4.20 2ki8A10 GLU 60 HB2 0.07 -0.10 0.11 -0.04 2.09 2.12 2ki8A10 GLU 60 HB3 0.06 0.09 0.00 -0.04 1.99 2.11 2ki8A10 GLU 60 HG2 0.04 -0.06 0.07 -0.04 2.34 2.35 2ki8A10 GLU 60 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 2ki8A10 ASP 61 H 0.12 0.04 -0.16 -0.55 8.40 7.85 2ki8A10 ASP 61 HA 0.10 0.12 0.46 -0.75 4.63 4.56 2ki8A10 ASP 61 HB2 0.13 0.06 0.04 -0.04 2.71 2.90 2ki8A10 ASP 61 HB3 0.09 0.09 0.02 -0.04 2.70 2.85 2ki8A10 TRP 62 H 0.30 0.53 -0.27 -0.55 7.97 7.98 2ki8A10 TRP 62 HA 0.04 0.00 0.30 -0.75 4.62 4.21 2ki8A10 TRP 62 HB2 0.04 0.06 -0.13 -0.04 3.23 3.15 2ki8A10 TRP 62 HB3 0.03 0.17 0.16 -0.04 3.23 3.55 2ki8A10 TRP 62 HD1 0.03 0.03 -0.26 -0.04 7.22 6.98 2ki8A10 TRP 62 HE1 0.03 0.09 -0.14 -0.04 10.20 10.14 2ki8A10 TRP 62 HE3 0.05 0.01 -0.22 -0.04 7.59 7.38 2ki8A10 TRP 62 HZ2 0.03 -0.11 -0.66 -0.04 7.44 6.67 2ki8A10 TRP 62 HZ3 0.06 -0.03 -0.60 -0.04 7.13 6.51 2ki8A10 TRP 62 HH2 0.05 0.13 -0.26 -0.04 7.19 7.06 2ki8A10 ASN 63 H 0.31 0.61 -0.10 -0.55 8.53 8.81 2ki8A10 ASN 63 HA 0.14 0.06 0.49 -0.75 4.76 4.70 2ki8A10 ASN 63 HB2 0.13 0.07 0.14 -0.04 2.88 3.18 2ki8A10 ASN 63 HB3 0.11 -0.02 0.07 -0.04 2.79 2.91 2ki8A10 ASN 63 HD21 0.11 -0.04 -0.03 -0.04 7.03 7.03 2ki8A10 ASN 63 HD22 0.11 -0.07 -0.02 -0.04 7.74 7.71 2ki8A10 ALA 64 H 0.10 0.34 -0.30 -0.55 8.40 7.98 2ki8A10 ALA 64 HA 0.03 0.03 0.46 -0.75 4.34 4.11 2ki8A10 ALA 64 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 2ki8A10 LEU 65 H 0.00 0.45 -0.25 -0.55 8.37 8.03 2ki8A10 LEU 65 HA 0.01 0.14 0.69 -0.75 4.35 4.44 2ki8A10 LEU 65 HB2 -0.14 0.04 0.04 -0.04 1.64 1.54 2ki8A10 LEU 65 HB3 -0.08 -0.13 0.12 -0.04 1.64 1.51 2ki8A10 LEU 65 HG 0.02 0.14 0.01 -0.04 1.64 1.77 2ki8A10 LEU 65 HD13 -0.03 -0.05 -0.17 -0.04 0.93 0.64 2ki8A10 LEU 65 HD23 0.01 -0.04 0.09 -0.04 0.89 0.91 2ki8A10 GLY 66 H -0.04 0.24 -0.67 -0.55 8.43 7.42 2ki8A10 GLY 66 HA2 -0.04 0.04 0.29 -0.51 4.01 3.80 2ki8A10 GLY 66 HA3 -0.04 0.00 0.39 -0.51 4.01 3.85 2ki8A10 LEU 67 H -0.40 0.49 -0.07 -0.55 8.37 7.84 2ki8A10 LEU 67 HA -0.41 0.04 0.34 -0.75 4.35 3.57 2ki8A10 LEU 67 HB2 -1.90 0.05 0.03 -0.04 1.64 -0.23 2ki8A10 LEU 67 HB3 -2.11 -0.03 -0.15 -0.04 1.64 -0.69 2ki8A10 LEU 67 HG -0.41 0.06 -0.16 -0.04 1.64 1.08 2ki8A10 LEU 67 HD13 -0.39 -0.03 -0.10 -0.04 0.93 0.37 2ki8A10 LEU 67 HD23 -0.38 -0.02 -0.12 -0.04 0.89 0.33 2ki8A10 GLN 68 H -0.22 0.13 0.18 -0.55 8.47 8.02 2ki8A10 GLN 68 HA 0.21 0.18 0.82 -0.75 4.36 4.82 2ki8A10 GLN 68 HB2 0.03 0.09 0.02 -0.04 2.15 2.25 2ki8A10 GLN 68 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2ki8A10 GLN 68 HG2 0.12 0.09 -0.23 -0.04 2.40 2.34 2ki8A10 GLN 68 HG3 0.12 -0.03 0.06 -0.04 2.39 2.49 2ki8A10 GLN 68 HE21 0.07 0.02 -0.17 -0.04 6.97 6.84 2ki8A10 GLN 68 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.63 2ki8A10 GLU 69 H 0.37 0.16 0.07 -0.55 8.60 8.66 2ki8A10 GLU 69 HA 0.69 0.06 0.52 -0.75 4.29 4.82 2ki8A10 GLU 69 HB2 0.15 0.00 0.21 -0.04 2.09 2.42 2ki8A10 GLU 69 HB3 0.12 0.04 0.10 -0.04 1.99 2.20 2ki8A10 GLU 69 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.20 2ki8A10 GLU 69 HG3 0.34 -0.01 0.03 -0.04 2.34 2.65 2ki8A10 GLY 70 H 0.34 0.40 0.45 -0.55 8.43 9.07 2ki8A10 GLY 70 HA2 0.19 -0.00 0.41 -0.51 4.01 4.10 2ki8A10 GLY 70 HA3 0.13 0.15 0.87 -0.51 4.01 4.65 2ki8A10 ASP 71 H 0.12 0.48 0.26 -0.55 8.40 8.72 2ki8A10 ASP 71 HA 0.06 0.11 0.51 -0.75 4.63 4.55 2ki8A10 ASP 71 HB2 -0.10 0.17 0.31 -0.04 2.71 3.05 2ki8A10 ASP 71 HB3 -0.16 -0.03 0.03 -0.04 2.70 2.51 2ki8A10 ARG 72 H -0.02 0.19 0.20 -0.55 8.46 8.28 2ki8A10 ARG 72 HA -0.07 0.29 0.98 -0.75 4.34 4.79 2ki8A10 ARG 72 HB2 -0.04 0.14 0.10 -0.04 1.90 2.06 2ki8A10 ARG 72 HB3 -0.08 -0.04 -0.21 -0.04 1.80 1.43 2ki8A10 ARG 72 HG2 -0.12 -0.11 -0.11 -0.04 1.67 1.29 2ki8A10 ARG 72 HG3 -0.17 0.03 -0.20 -0.04 1.67 1.29 2ki8A10 ARG 72 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.17 2ki8A10 ARG 72 HD3 0.02 -0.14 0.04 -0.04 3.22 3.11 2ki8A10 VAL 73 H -0.04 0.70 0.25 -0.55 8.24 8.60 2ki8A10 VAL 73 HA -0.04 0.16 1.03 -0.75 4.13 4.53 2ki8A10 VAL 73 HB -0.01 0.00 -0.17 -0.04 2.12 1.90 2ki8A10 VAL 73 HG13 -0.06 -0.02 -0.25 -0.04 0.97 0.60 2ki8A10 VAL 73 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 2ki8A10 LYS 74 H -0.02 0.73 0.30 -0.55 8.42 8.87 2ki8A10 LYS 74 HA -0.01 0.29 1.03 -0.75 4.32 4.88 2ki8A10 LYS 74 HB2 -0.01 -0.07 -0.09 -0.04 1.87 1.66 2ki8A10 LYS 74 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2ki8A10 LYS 74 HG2 -0.01 -0.01 -0.26 -0.04 1.46 1.14 2ki8A10 LYS 74 HG3 -0.01 0.06 -0.27 -0.04 1.46 1.20 2ki8A10 LYS 74 HD2 -0.01 0.02 -0.18 -0.04 1.69 1.48 2ki8A10 LYS 74 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.43 2ki8A10 LYS 74 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.83 2ki8A10 LYS 74 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.81 2ki8A10 VAL 75 H -0.00 0.71 0.31 -0.55 8.24 8.71 2ki8A10 VAL 75 HA 0.00 0.12 0.79 -0.75 4.13 4.28 2ki8A10 VAL 75 HB 0.00 -0.03 0.10 -0.04 2.12 2.15 2ki8A10 VAL 75 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2ki8A10 VAL 75 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 2ki8A10 LYS 76 H 0.01 0.71 0.33 -0.55 8.42 8.91 2ki8A10 LYS 76 HA 0.02 0.27 1.13 -0.75 4.32 4.98 2ki8A10 LYS 76 HB2 -0.00 -0.06 0.02 -0.04 1.87 1.78 2ki8A10 LYS 76 HB3 0.00 0.06 -0.06 -0.04 1.79 1.75 2ki8A10 LYS 76 HG2 -0.00 0.01 -0.22 -0.04 1.46 1.21 2ki8A10 LYS 76 HG3 -0.00 -0.11 -0.89 -0.04 1.46 0.42 2ki8A10 LYS 76 HD2 -0.01 -0.03 -0.19 -0.04 1.69 1.42 2ki8A10 LYS 76 HD3 -0.02 -0.02 -0.16 -0.04 1.68 1.45 2ki8A10 LYS 76 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.83 2ki8A10 LYS 76 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.83 2ki8A10 THR 77 H 0.05 0.74 0.41 -0.55 8.28 8.93 2ki8A10 THR 77 HA 0.05 0.10 1.02 -0.75 4.39 4.81 2ki8A10 THR 77 HB 0.19 0.04 0.34 -0.04 4.32 4.84 2ki8A10 THR 77 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.06 2ki8A10 GLU 78 H 0.08 0.25 0.24 -0.55 8.60 8.62 2ki8A10 GLU 78 HA -0.07 0.13 0.57 -0.75 4.29 4.17 2ki8A10 GLU 78 HB2 -0.23 0.02 0.17 -0.04 2.09 2.01 2ki8A10 GLU 78 HB3 -0.08 -0.02 0.13 -0.04 1.99 1.98 2ki8A10 GLU 78 HG2 0.01 0.02 0.16 -0.04 2.34 2.49 2ki8A10 GLU 78 HG3 -0.73 0.04 -0.10 -0.04 2.34 1.52 2ki8A10 PHE 79 H 0.22 -0.05 -0.36 -0.55 8.34 7.60 2ki8A10 PHE 79 HA -0.01 0.13 0.83 -0.75 4.62 4.82 2ki8A10 PHE 79 HB2 -0.01 0.02 -0.05 -0.04 3.15 3.06 2ki8A10 PHE 79 HB3 -0.01 0.10 -0.07 -0.04 3.06 3.04 2ki8A10 PHE 79 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.24 2ki8A10 PHE 79 HE2 -0.00 -0.06 -0.02 -0.04 7.38 7.26 2ki8A10 PHE 79 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.18 2ki8A10 GLY 80 H 0.13 -0.04 0.09 -0.55 8.43 8.06 2ki8A10 GLY 80 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 2ki8A10 GLY 80 HA3 0.05 0.21 0.52 -0.51 4.01 4.28 2ki8A10 GLU 81 H 0.01 0.23 0.17 -0.55 8.60 8.46 2ki8A10 GLU 81 HA 0.01 0.38 0.92 -0.75 4.29 4.85 2ki8A10 GLU 81 HB2 0.00 0.00 -0.10 -0.04 2.09 1.95 2ki8A10 GLU 81 HB3 0.01 -0.01 -0.12 -0.04 1.99 1.82 2ki8A10 GLU 81 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 2ki8A10 GLU 81 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.14 2ki8A10 VAL 82 H 0.00 0.58 0.28 -0.55 8.24 8.56 2ki8A10 VAL 82 HA -0.01 0.13 0.83 -0.75 4.13 4.32 2ki8A10 VAL 82 HB -0.01 0.09 -0.18 -0.04 2.12 1.98 2ki8A10 VAL 82 HG13 0.03 0.02 -0.16 -0.04 0.97 0.83 2ki8A10 VAL 82 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 2ki8A10 VAL 83 H 0.01 0.14 0.17 -0.55 8.24 8.00 2ki8A10 VAL 83 HA -0.02 0.34 1.01 -0.75 4.13 4.72 2ki8A10 VAL 83 HB -0.02 -0.07 0.19 -0.04 2.12 2.18 2ki8A10 VAL 83 HG13 -0.07 0.00 -0.50 -0.04 0.97 0.37 2ki8A10 VAL 83 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.73 2ki8A10 VAL 84 H -0.03 0.67 0.29 -0.55 8.24 8.61 2ki8A10 VAL 84 HA -0.14 0.15 0.85 -0.75 4.13 4.23 2ki8A10 VAL 84 HB -0.08 0.03 -0.27 -0.04 2.12 1.76 2ki8A10 VAL 84 HG13 0.03 -0.01 -0.31 -0.04 0.97 0.64 2ki8A10 VAL 84 HG23 -0.00 0.03 -0.26 -0.04 0.95 0.67 2ki8A10 PHE 85 H 0.03 0.60 0.26 -0.55 8.34 8.68 2ki8A10 PHE 85 HA 0.05 0.26 0.75 -0.75 4.62 4.92 2ki8A10 PHE 85 HB2 0.07 0.10 0.24 -0.04 3.15 3.52 2ki8A10 PHE 85 HB3 0.08 -0.02 0.04 -0.04 3.06 3.11 2ki8A10 PHE 85 HD2 -0.01 0.24 0.09 -0.04 7.28 7.57 2ki8A10 PHE 85 HE2 0.11 -0.02 0.01 -0.04 7.38 7.44 2ki8A10 PHE 85 HZ 0.18 -0.05 0.00 -0.04 7.32 7.42 2ki8A10 ALA 86 H 0.23 0.63 0.25 -0.55 8.40 8.96 2ki8A10 ALA 86 HA 0.24 0.12 0.71 -0.75 4.34 4.66 2ki8A10 ALA 86 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 2ki8A10 LYS 87 H 0.35 0.72 0.40 -0.55 8.42 9.33 2ki8A10 LYS 87 HA 0.20 0.08 0.81 -0.75 4.32 4.65 2ki8A10 LYS 87 HB2 0.16 0.04 -0.07 -0.04 1.87 1.96 2ki8A10 LYS 87 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 2ki8A10 LYS 87 HG2 0.03 0.03 -0.09 -0.04 1.46 1.39 2ki8A10 LYS 87 HG3 0.13 -0.01 -0.31 -0.04 1.46 1.23 2ki8A10 LYS 87 HD2 -0.43 -0.01 -0.13 -0.04 1.69 1.07 2ki8A10 LYS 87 HD3 -0.22 -0.01 -0.07 -0.04 1.68 1.34 2ki8A10 LYS 87 HE2 -0.23 -0.00 -0.08 -0.04 2.99 2.64 2ki8A10 LYS 87 HE3 -0.49 0.01 -0.12 -0.04 2.99 2.35 2ki8A10 LYS 88 H -0.36 0.15 0.11 -0.55 8.42 7.76 2ki8A10 LYS 88 HA -0.29 0.21 0.77 -0.75 4.32 4.25 2ki8A10 LYS 88 HB2 -1.33 -0.02 0.08 -0.04 1.87 0.56 2ki8A10 LYS 88 HB3 -0.46 -0.00 0.16 -0.04 1.79 1.45 2ki8A10 LYS 88 HG2 -0.31 0.05 -0.05 -0.04 1.46 1.11 2ki8A10 LYS 88 HG3 -0.73 0.01 -0.04 -0.04 1.46 0.66 2ki8A10 LYS 88 HD2 -0.36 0.01 -0.01 -0.04 1.69 1.30 2ki8A10 LYS 88 HD3 -0.33 -0.07 0.01 -0.04 1.68 1.24 2ki8A10 LYS 88 HE2 -1.36 0.01 -0.04 -0.04 2.99 1.56 2ki8A10 LYS 88 HE3 -0.96 -0.01 -0.01 -0.04 2.99 1.97 2ki8A10 GLY 89 H -0.01 0.46 0.23 -0.55 8.43 8.56 2ki8A10 GLY 89 HA2 -0.03 0.22 0.82 -0.51 4.01 4.51 2ki8A10 GLY 89 HA3 0.05 -0.01 0.13 -0.51 4.01 3.68 2ki8A10 ASP 90 H -0.02 0.16 0.04 -0.55 8.40 8.04 2ki8A10 ASP 90 HA -0.01 0.10 0.49 -0.75 4.63 4.45 2ki8A10 ASP 90 HB2 -0.03 0.00 0.19 -0.04 2.71 2.83 2ki8A10 ASP 90 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 2ki8A10 VAL 91 H 0.03 0.49 0.09 -0.55 8.24 8.30 2ki8A10 VAL 91 HA 0.05 0.18 0.74 -0.75 4.13 4.34 2ki8A10 VAL 91 HB 0.09 0.11 -0.14 -0.04 2.12 2.14 2ki8A10 VAL 91 HG13 0.11 -0.07 -0.31 -0.04 0.97 0.67 2ki8A10 VAL 91 HG23 0.09 0.02 -0.19 -0.04 0.95 0.84 2ki8A10 PRO 92 HA 0.02 0.00 0.47 -0.51 4.44 4.42 2ki8A10 PRO 92 HB2 0.04 0.11 -0.07 -0.04 2.28 2.31 2ki8A10 PRO 92 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2ki8A10 PRO 92 HG2 0.04 0.06 0.01 -0.04 2.03 2.11 2ki8A10 PRO 92 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2ki8A10 PRO 92 HD2 0.07 0.10 0.08 -0.04 3.68 3.89 2ki8A10 PRO 92 HD3 0.06 0.16 0.13 -0.04 3.65 3.95 2ki8A10 LYS 93 H 0.03 0.09 0.18 -0.55 8.42 8.16 2ki8A10 LYS 93 HA 0.06 -0.05 0.52 -0.75 4.32 4.09 2ki8A10 LYS 93 HB2 0.04 -0.02 0.17 -0.04 1.87 2.01 2ki8A10 LYS 93 HB3 0.03 0.08 0.08 -0.04 1.79 1.94 2ki8A10 LYS 93 HG2 0.05 0.09 -0.03 -0.04 1.46 1.53 2ki8A10 LYS 93 HG3 0.06 -0.18 0.10 -0.04 1.46 1.39 2ki8A10 LYS 93 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 2ki8A10 LYS 93 HD3 0.04 0.07 -0.02 -0.04 1.68 1.73 2ki8A10 LYS 93 HE2 0.06 -0.12 -0.09 -0.04 2.99 2.80 2ki8A10 LYS 93 HE3 0.04 0.06 -0.03 -0.04 2.99 3.03 2ki8A10 GLY 94 H 0.06 0.02 0.19 -0.55 8.43 8.15 2ki8A10 GLY 94 HA2 0.04 0.10 0.37 -0.51 4.01 4.02 2ki8A10 GLY 94 HA3 0.04 0.10 0.57 -0.51 4.01 4.22 2ki8A10 MET 95 H 0.06 0.19 -0.15 -0.55 8.47 8.03 2ki8A10 MET 95 HA 0.06 -0.23 0.74 -0.75 4.52 4.33 2ki8A10 MET 95 HB2 0.05 0.08 -0.36 -0.04 2.15 1.88 2ki8A10 MET 95 HB3 0.07 0.11 -0.10 -0.04 2.03 2.06 2ki8A10 MET 95 HG2 0.09 0.02 -0.15 -0.04 2.63 2.55 2ki8A10 MET 95 HG3 0.07 -0.02 0.07 -0.04 2.56 2.65 2ki8A10 MET 95 HE3 0.12 -0.01 -0.16 -0.04 2.10 2.02 2ki8A10 ILE 96 H 0.07 0.66 0.15 -0.55 8.25 8.59 2ki8A10 ILE 96 HA 0.12 0.25 0.96 -0.75 4.18 4.75 2ki8A10 ILE 96 HB 0.09 0.09 -0.12 -0.04 1.89 1.90 2ki8A10 ILE 96 HG12 0.04 -0.08 -0.36 -0.04 1.49 1.06 2ki8A10 ILE 96 HG13 0.03 -0.04 -0.24 -0.04 1.21 0.91 2ki8A10 ILE 96 HG23 0.09 -0.06 -0.28 -0.04 0.93 0.64 2ki8A10 ILE 96 HD13 0.03 0.01 -0.27 -0.04 0.88 0.60 2ki8A10 PHE 97 H 0.21 0.41 0.24 -0.55 8.34 8.65 2ki8A10 PHE 97 HA 0.00 0.09 0.95 -0.75 4.62 4.91 2ki8A10 PHE 97 HB2 0.02 0.02 -0.05 -0.04 3.15 3.11 2ki8A10 PHE 97 HB3 0.04 -0.04 0.08 -0.04 3.06 3.09 2ki8A10 PHE 97 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.05 2ki8A10 PHE 97 HE2 -0.03 -0.00 -0.12 -0.04 7.38 7.19 2ki8A10 PHE 97 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 2ki8A10 ILE 98 H -0.65 0.58 0.23 -0.55 8.25 7.86 2ki8A10 ILE 98 HA -0.42 0.23 0.94 -0.75 4.18 4.17 2ki8A10 ILE 98 HB -0.26 0.07 0.07 -0.04 1.89 1.73 2ki8A10 ILE 98 HG12 -0.12 0.04 -0.09 -0.04 1.49 1.28 2ki8A10 ILE 98 HG13 -0.12 -0.10 -0.46 -0.04 1.21 0.49 2ki8A10 ILE 98 HG23 -0.23 0.07 -0.06 -0.04 0.93 0.67 2ki8A10 ILE 98 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.58 2ki8A10 PRO 99 HA -0.30 0.01 0.64 -0.51 4.44 4.27 2ki8A10 PRO 99 HB2 -0.25 0.01 -0.03 -0.04 2.28 1.97 2ki8A10 PRO 99 HB3 -0.16 -0.00 0.16 -0.04 2.02 1.97 2ki8A10 PRO 99 HG2 -0.51 -0.08 0.22 -0.04 2.03 1.62 2ki8A10 PRO 99 HG3 -0.92 0.20 0.21 -0.04 2.03 1.48 2ki8A10 PRO 99 HD2 -0.55 0.36 0.37 -0.04 3.68 3.83 2ki8A10 PRO 99 HD3 -0.51 0.06 0.11 -0.04 3.65 3.27 2ki8A10 MET 100 H -0.14 0.46 0.13 -0.55 8.47 8.37 2ki8A10 MET 100 HA -0.12 0.01 0.29 -0.75 4.52 3.95 2ki8A10 MET 100 HB2 -0.07 -0.06 -0.64 -0.04 2.15 1.34 2ki8A10 MET 100 HB3 -0.05 -0.10 0.09 -0.04 2.03 1.92 2ki8A10 MET 100 HG2 -0.06 0.03 -0.14 -0.04 2.63 2.42 2ki8A10 MET 100 HG3 -0.03 0.08 -0.07 -0.04 2.56 2.49 2ki8A10 MET 100 HE3 -0.04 -0.04 -0.10 -0.04 2.10 1.88 2ki8A10 GLY 101 H -0.05 0.15 0.28 -0.55 8.43 8.26 2ki8A10 GLY 101 HA2 0.09 0.14 0.55 -0.51 4.01 4.29 2ki8A10 GLY 101 HA3 0.05 0.09 0.34 -0.51 4.01 3.98 2ki8A10 PRO 102 HA 0.03 0.12 0.28 -0.51 4.44 4.36 2ki8A10 PRO 102 HB2 -0.10 0.09 -0.05 -0.04 2.28 2.18 2ki8A10 PRO 102 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2ki8A10 PRO 102 HG2 0.29 0.06 0.04 -0.04 2.03 2.38 2ki8A10 PRO 102 HG3 0.19 0.02 0.06 -0.04 2.03 2.26 2ki8A10 PRO 102 HD2 0.38 0.17 0.21 -0.04 3.68 4.40 2ki8A10 PRO 102 HD3 0.38 0.13 0.18 -0.04 3.65 4.29 2ki8A10 TYR 103 H 0.45 0.12 -0.32 -0.55 8.29 7.99 2ki8A10 TYR 103 HA -0.03 0.11 0.41 -0.75 4.56 4.30 2ki8A10 TYR 103 HB2 -0.09 0.07 0.09 -0.04 3.06 3.08 2ki8A10 TYR 103 HB3 -0.07 0.01 -0.09 -0.04 2.98 2.80 2ki8A10 TYR 103 HD2 -0.04 -0.07 -0.02 -0.04 7.15 6.97 2ki8A10 TYR 103 HE2 -0.02 0.07 0.00 -0.04 6.85 6.86 2ki8A10 ALA 104 H 0.06 0.14 -0.09 -0.55 8.40 7.96 2ki8A10 ALA 104 HA -0.04 0.08 0.35 -0.75 4.34 3.98 2ki8A10 ALA 104 HB3 -0.11 0.00 -0.00 -0.04 1.41 1.26 2ki8A10 ASN 105 H -0.00 0.39 -0.42 -0.55 8.53 7.95 2ki8A10 ASN 105 HA -0.06 0.01 0.13 -0.75 4.76 4.08 2ki8A10 ASN 105 HB2 -0.01 -0.04 -0.06 -0.04 2.88 2.74 2ki8A10 ASN 105 HB3 -0.01 0.09 0.03 -0.04 2.79 2.86 2ki8A10 ASN 105 HD21 -0.02 0.11 -0.23 -0.04 7.03 6.85 2ki8A10 ASN 105 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.57 2ki8A10 MET 106 H -0.02 0.27 -0.79 -0.55 8.47 7.39 2ki8A10 MET 106 HA -0.00 0.11 0.41 -0.75 4.52 4.28 2ki8A10 MET 106 HB2 -0.01 0.03 -0.13 -0.04 2.15 1.99 2ki8A10 MET 106 HB3 -0.01 -0.04 -0.04 -0.04 2.03 1.90 2ki8A10 MET 106 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.48 2ki8A10 MET 106 HG3 -0.05 0.18 0.18 -0.04 2.56 2.82 2ki8A10 MET 106 HE3 -0.04 -0.00 0.03 -0.04 2.10 2.05 2ki8A10 VAL 107 H -0.04 0.32 -0.26 -0.55 8.24 7.72 2ki8A10 VAL 107 HA 0.08 0.06 0.60 -0.75 4.13 4.11 2ki8A10 VAL 107 HB 0.02 -0.07 -0.08 -0.04 2.12 1.95 2ki8A10 VAL 107 HG13 0.02 0.05 -0.30 -0.04 0.97 0.69 2ki8A10 VAL 107 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 2ki8A10 ILE 108 H -0.14 0.45 -0.02 -0.55 8.25 8.00 2ki8A10 ILE 108 HA -0.36 0.11 0.71 -0.75 4.18 3.88 2ki8A10 ILE 108 HB -0.20 -0.13 0.06 -0.04 1.89 1.57 2ki8A10 ILE 108 HG12 -0.13 0.12 -0.46 -0.04 1.49 0.98 2ki8A10 ILE 108 HG13 -0.19 0.02 -0.71 -0.04 1.21 0.28 2ki8A10 ILE 108 HG23 -0.12 0.05 -0.13 -0.04 0.93 0.68 2ki8A10 ILE 108 HD13 -0.10 -0.03 -0.24 -0.04 0.88 0.47 2ki8A10 ASP 109 H -0.41 0.07 0.07 -0.55 8.40 7.58 2ki8A10 ASP 109 HA -0.61 0.28 0.76 -0.75 4.63 4.30 2ki8A10 ASP 109 HB2 -0.34 0.06 0.07 -0.04 2.71 2.46 2ki8A10 ASP 109 HB3 -0.17 -0.05 0.18 -0.04 2.70 2.62 2ki8A10 PRO 110 HA -0.06 0.10 0.34 -0.51 4.44 4.31 2ki8A10 PRO 110 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 2ki8A10 PRO 110 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 2ki8A10 PRO 110 HG2 0.02 -0.02 -0.00 -0.04 2.03 1.99 2ki8A10 PRO 110 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 2ki8A10 PRO 110 HD2 -0.00 0.00 0.23 -0.04 3.68 3.87 2ki8A10 PRO 110 HD3 -0.13 0.53 0.18 -0.04 3.65 4.19 2ki8A10 SER 111 H -0.01 0.00 -0.39 -0.55 8.46 7.51 2ki8A10 SER 111 HA 0.01 0.11 0.51 -0.75 4.49 4.36 2ki8A10 SER 111 HB2 0.04 0.02 0.06 -0.04 3.95 4.02 2ki8A10 SER 111 HB3 0.03 -0.07 0.03 -0.04 3.93 3.88 2ki8A10 THR 112 H -0.02 0.04 -0.22 -0.55 8.28 7.53 2ki8A10 THR 112 HA -0.01 0.09 0.46 -0.75 4.39 4.18 2ki8A10 THR 112 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2ki8A10 THR 112 HG23 -0.05 0.07 -0.07 -0.04 1.22 1.13 2ki8A10 ASP 113 H -0.01 -0.20 0.15 -0.55 8.40 7.79 2ki8A10 ASP 113 HA -0.02 0.19 0.56 -0.75 4.63 4.60 2ki8A10 ASP 113 HB2 -0.01 0.18 -0.16 -0.04 2.71 2.68 2ki8A10 ASP 113 HB3 -0.01 -0.10 -0.13 -0.04 2.70 2.42 2ki8A10 GLY 114 H -0.01 -0.17 0.13 -0.55 8.43 7.83 2ki8A10 GLY 114 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2ki8A10 GLY 114 HA3 -0.01 0.20 0.70 -0.51 4.01 4.38 2ki8A10 THR 115 H -0.00 0.07 0.05 -0.55 8.28 7.85 2ki8A10 THR 115 HA -0.00 0.06 0.31 -0.75 4.39 4.01 2ki8A10 THR 115 HB -0.00 0.03 0.22 -0.04 4.32 4.52 2ki8A10 THR 115 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 2ki8A10 GLY 116 H -0.01 0.27 0.26 -0.55 8.43 8.41 2ki8A10 GLY 116 HA2 -0.01 0.01 0.42 -0.51 4.01 3.92 2ki8A10 GLY 116 HA3 -0.01 0.05 0.48 -0.51 4.01 4.02 2ki8A10 MET 117 H -0.01 0.68 -0.09 -0.55 8.47 8.51 2ki8A10 MET 117 HA -0.04 0.19 0.76 -0.75 4.52 4.68 2ki8A10 MET 117 HB2 -0.02 0.03 0.04 -0.04 2.15 2.16 2ki8A10 MET 117 HB3 -0.05 -0.16 0.01 -0.04 2.03 1.80 2ki8A10 MET 117 HG2 -0.03 0.01 -0.41 -0.04 2.63 2.17 2ki8A10 MET 117 HG3 -0.03 -0.02 -0.05 -0.04 2.56 2.42 2ki8A10 MET 117 HE3 -0.04 -0.00 0.01 -0.04 2.10 2.03 2ki8A10 PRO 118 HA -0.01 0.11 0.53 -0.51 4.44 4.56 2ki8A10 PRO 118 HB2 -0.02 0.10 0.01 -0.04 2.28 2.33 2ki8A10 PRO 118 HB3 -0.02 0.05 0.06 -0.04 2.02 2.08 2ki8A10 PRO 118 HG2 -0.12 -0.12 0.03 -0.04 2.03 1.78 2ki8A10 PRO 118 HG3 -0.04 0.08 0.05 -0.04 2.03 2.07 2ki8A10 PRO 118 HD2 -0.11 0.03 0.22 -0.04 3.68 3.77 2ki8A10 PRO 118 HD3 -0.05 0.25 0.13 -0.04 3.65 3.94 2ki8A10 GLN 119 H -0.08 0.06 -0.16 -0.55 8.47 7.75 2ki8A10 GLN 119 HA -0.01 -0.02 0.26 -0.75 4.36 3.84 2ki8A10 GLN 119 HB2 0.04 0.20 -0.07 -0.04 2.15 2.29 2ki8A10 GLN 119 HB3 0.09 0.00 0.11 -0.04 2.02 2.18 2ki8A10 GLN 119 HG2 0.03 -0.03 -0.05 -0.04 2.40 2.31 2ki8A10 GLN 119 HG3 0.01 0.02 -0.35 -0.04 2.39 2.03 2ki8A10 GLN 119 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2ki8A10 GLN 119 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2ki8A10 PHE 120 H -0.34 -0.01 -0.07 -0.55 8.34 7.37 2ki8A10 PHE 120 HA 0.02 -0.06 0.27 -0.75 4.62 4.10 2ki8A10 PHE 120 HB2 0.01 0.13 -0.07 -0.04 3.15 3.19 2ki8A10 PHE 120 HB3 0.01 -0.00 0.07 -0.04 3.06 3.10 2ki8A10 PHE 120 HD2 0.00 0.01 -0.10 -0.04 7.28 7.15 2ki8A10 PHE 120 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2ki8A10 PHE 120 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 2ki8A10 LYS 121 H 0.05 0.07 -0.11 -0.55 8.42 7.88 2ki8A10 LYS 121 HA 0.08 0.04 0.55 -0.75 4.32 4.24 2ki8A10 LYS 121 HB2 0.07 0.25 -0.16 -0.04 1.87 1.97 2ki8A10 LYS 121 HB3 0.04 0.11 -0.17 -0.04 1.79 1.72 2ki8A10 LYS 121 HG2 0.03 -0.10 -0.25 -0.04 1.46 1.10 2ki8A10 LYS 121 HG3 0.04 0.00 0.04 -0.04 1.46 1.51 2ki8A10 LYS 121 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 2ki8A10 LYS 121 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 2ki8A10 LYS 121 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.86 2ki8A10 LYS 121 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.90 2ki8A10 GLY 122 H 0.05 0.21 0.05 -0.55 8.43 8.19 2ki8A10 GLY 122 HA2 0.00 0.13 0.59 -0.51 4.01 4.22 2ki8A10 GLY 122 HA3 0.02 0.02 0.04 -0.51 4.01 3.59 2ki8A10 VAL 123 H -0.04 0.43 0.22 -0.55 8.24 8.31 2ki8A10 VAL 123 HA 0.02 0.04 0.72 -0.75 4.13 4.16 2ki8A10 VAL 123 HB -0.09 0.08 0.20 -0.04 2.12 2.28 2ki8A10 VAL 123 HG13 0.00 0.07 0.01 -0.04 0.97 1.02 2ki8A10 VAL 123 HG23 -0.19 -0.10 0.12 -0.04 0.95 0.74 2ki8A10 LYS 124 H 0.06 0.12 0.26 -0.55 8.42 8.31 2ki8A10 LYS 124 HA 0.04 -0.01 0.61 -0.75 4.32 4.21 2ki8A10 LYS 124 HB2 0.05 -0.02 0.15 -0.04 1.87 2.01 2ki8A10 LYS 124 HB3 0.04 0.05 0.12 -0.04 1.79 1.96 2ki8A10 LYS 124 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 2ki8A10 LYS 124 HG3 0.04 0.04 0.14 -0.04 1.46 1.65 2ki8A10 LYS 124 HD2 0.03 -0.01 0.05 -0.04 1.69 1.73 2ki8A10 LYS 124 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 2ki8A10 LYS 124 HE2 0.03 -0.01 0.02 -0.04 2.99 3.00 2ki8A10 LYS 124 HE3 0.04 0.02 0.05 -0.04 2.99 3.05 2ki8A10 GLY 125 H 0.03 0.66 0.42 -0.55 8.43 9.00 2ki8A10 GLY 125 HA2 0.03 -0.02 0.50 -0.51 4.01 4.01 2ki8A10 GLY 125 HA3 0.04 0.07 0.57 -0.51 4.01 4.17 2ki8A10 THR 126 H 0.02 0.71 0.42 -0.55 8.28 8.88 2ki8A10 THR 126 HA -0.00 0.09 1.03 -0.75 4.39 4.76 2ki8A10 THR 126 HB -0.03 -0.03 -0.04 -0.04 4.32 4.19 2ki8A10 THR 126 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.94 2ki8A10 VAL 127 H -0.02 0.69 0.33 -0.55 8.24 8.69 2ki8A10 VAL 127 HA -0.01 0.19 0.80 -0.75 4.13 4.36 2ki8A10 VAL 127 HB 0.02 -0.00 -0.19 -0.04 2.12 1.91 2ki8A10 VAL 127 HG13 0.02 0.04 -0.09 -0.04 0.97 0.89 2ki8A10 VAL 127 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2ki8A10 GLU 128 H -0.02 0.51 0.19 -0.55 8.60 8.74 2ki8A10 GLU 128 HA -0.04 0.10 0.73 -0.75 4.29 4.33 2ki8A10 GLU 128 HB2 -0.04 0.10 0.04 -0.04 2.09 2.15 2ki8A10 GLU 128 HB3 -0.05 -0.02 -0.04 -0.04 1.99 1.84 2ki8A10 GLU 128 HG2 -0.02 0.07 -0.02 -0.04 2.34 2.32 2ki8A10 GLU 128 HG3 -0.02 -0.08 -0.02 -0.04 2.34 2.19 2ki8A10 LYS 129 H -0.04 0.17 0.17 -0.55 8.42 8.17 2ki8A10 LYS 129 HA -0.05 0.12 0.90 -0.75 4.32 4.53 2ki8A10 LYS 129 HB2 -0.10 -0.05 0.09 -0.04 1.87 1.77 2ki8A10 LYS 129 HB3 -0.04 0.05 0.09 -0.04 1.79 1.85 2ki8A10 LYS 129 HG2 -0.05 0.05 -0.01 -0.04 1.46 1.41 2ki8A10 LYS 129 HG3 -0.10 0.02 0.04 -0.04 1.46 1.37 2ki8A10 LYS 129 HD2 -0.17 -0.20 -0.02 -0.04 1.69 1.26 2ki8A10 LYS 129 HD3 -0.18 0.08 -0.23 -0.04 1.68 1.31 2ki8A10 LYS 129 HE2 -0.08 0.27 -0.05 -0.04 2.99 3.09 2ki8A10 LYS 129 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2ki8A10 THR 130 H -0.03 0.65 0.35 -0.55 8.28 8.70 2ki8A10 THR 130 HA 0.02 0.18 0.88 -0.75 4.39 4.72 2ki8A10 THR 130 HB -0.00 0.06 -0.22 -0.04 4.32 4.11 2ki8A10 THR 130 HG23 -0.02 0.05 -0.30 -0.04 1.22 0.90 2ki8A10 ASP 131 H 0.04 0.14 0.15 -0.55 8.40 8.18 2ki8A10 ASP 131 HA 0.01 0.16 0.67 -0.75 4.63 4.71 2ki8A10 ASP 131 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 2ki8A10 ASP 131 HB3 0.03 -0.02 0.06 -0.04 2.70 2.73 2ki8A10 GLU 132 H 0.01 -0.09 -0.18 -0.55 8.60 7.79 2ki8A10 GLU 132 HA 0.01 0.06 0.25 -0.75 4.29 3.86 2ki8A10 GLU 132 HB2 -0.01 0.02 -0.09 -0.04 2.09 1.97 2ki8A10 GLU 132 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 2ki8A10 GLU 132 HG2 0.01 -0.11 0.02 -0.04 2.34 2.22 2ki8A10 GLU 132 HG3 0.01 0.05 -0.02 -0.04 2.34 2.33 2ki8A10 LYS 133 H 0.00 0.07 0.08 -0.55 8.42 8.02 2ki8A10 LYS 133 HA -0.02 0.20 0.69 -0.75 4.32 4.44 2ki8A10 LYS 133 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 2ki8A10 LYS 133 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 2ki8A10 LYS 133 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 2ki8A10 LYS 133 HG3 0.01 0.02 -0.36 -0.04 1.46 1.10 2ki8A10 LYS 133 HD2 0.04 0.05 -0.06 -0.04 1.69 1.68 2ki8A10 LYS 133 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 2ki8A10 LYS 133 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2ki8A10 LYS 133 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.84 2ki8A10 VAL 134 H -0.10 0.12 0.06 -0.55 8.24 7.77 2ki8A10 VAL 134 HA -0.10 0.13 0.46 -0.75 4.13 3.86 2ki8A10 VAL 134 HB -0.28 -0.06 0.05 -0.04 2.12 1.78 2ki8A10 VAL 134 HG13 -0.18 0.11 0.01 -0.04 0.97 0.87 2ki8A10 VAL 134 HG23 -1.06 0.00 -0.22 -0.04 0.95 -0.36 2ki8A10 LEU 135 H 0.05 0.39 0.26 -0.55 8.37 8.52 2ki8A10 LEU 135 HA 0.05 0.01 0.45 -0.75 4.35 4.11 2ki8A10 LEU 135 HB2 -0.05 0.05 0.18 -0.04 1.64 1.78 2ki8A10 LEU 135 HB3 -0.14 -0.01 -0.07 -0.04 1.64 1.38 2ki8A10 LEU 135 HG -0.02 0.03 0.06 -0.04 1.64 1.66 2ki8A10 LEU 135 HD13 -0.09 -0.01 0.05 -0.04 0.93 0.84 2ki8A10 LEU 135 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2ki8A10 SER 136 H 0.11 0.11 0.16 -0.55 8.46 8.29 2ki8A10 SER 136 HA 0.60 0.23 0.80 -0.75 4.49 5.37 2ki8A10 SER 136 HB2 0.10 -0.10 0.12 -0.04 3.95 4.03 2ki8A10 SER 136 HB3 0.15 -0.05 0.10 -0.04 3.93 4.08 2ki8A10 VAL 137 H 0.49 0.20 0.12 -0.55 8.24 8.49 2ki8A10 VAL 137 HA 0.10 0.12 0.20 -0.75 4.13 3.79 2ki8A10 VAL 137 HB 0.19 -0.07 0.11 -0.04 2.12 2.32 2ki8A10 VAL 137 HG13 0.07 0.02 -0.11 -0.04 0.97 0.91 2ki8A10 VAL 137 HG23 0.53 0.03 0.03 -0.04 0.95 1.50 2ki8A10 LYS 138 H 0.08 0.09 -0.12 -0.55 8.42 7.91 2ki8A10 LYS 138 HA -0.00 0.13 0.48 -0.75 4.32 4.16 2ki8A10 LYS 138 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 2ki8A10 LYS 138 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2ki8A10 LYS 138 HG2 -0.00 0.00 -0.16 -0.04 1.46 1.26 2ki8A10 LYS 138 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 2ki8A10 LYS 138 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.68 2ki8A10 LYS 138 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2ki8A10 LYS 138 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.85 2ki8A10 LYS 138 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2ki8A10 GLU 139 H 0.03 0.02 -0.23 -0.55 8.60 7.87 2ki8A10 GLU 139 HA -0.00 0.09 0.39 -0.75 4.29 4.01 2ki8A10 GLU 139 HB2 0.02 0.00 0.11 -0.04 2.09 2.19 2ki8A10 GLU 139 HB3 0.03 -0.04 0.17 -0.04 1.99 2.11 2ki8A10 GLU 139 HG2 -0.01 0.05 -0.17 -0.04 2.34 2.17 2ki8A10 GLU 139 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2ki8A10 LEU 140 H -0.05 0.64 -0.28 -0.55 8.37 8.13 2ki8A10 LEU 140 HA -0.10 0.06 0.47 -0.75 4.35 4.02 2ki8A10 LEU 140 HB2 -0.30 0.05 -0.08 -0.04 1.64 1.26 2ki8A10 LEU 140 HB3 -0.20 0.15 0.01 -0.04 1.64 1.56 2ki8A10 LEU 140 HG -0.24 -0.01 0.00 -0.04 1.64 1.36 2ki8A10 LEU 140 HD13 -0.89 -0.03 -0.23 -0.04 0.93 -0.25 2ki8A10 LEU 140 HD23 -0.14 0.00 -0.17 -0.04 0.89 0.54 2ki8A10 LEU 141 H -0.05 0.29 -0.19 -0.55 8.37 7.87 2ki8A10 LEU 141 HA -0.04 0.02 0.40 -0.75 4.35 3.97 2ki8A10 LEU 141 HB2 -0.02 0.18 0.19 -0.04 1.64 1.95 2ki8A10 LEU 141 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 2ki8A10 LEU 141 HG -0.03 0.28 0.21 -0.04 1.64 2.06 2ki8A10 LEU 141 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2ki8A10 LEU 141 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 2ki8A10 GLU 142 H -0.02 0.54 -0.17 -0.55 8.60 8.40 2ki8A10 GLU 142 HA -0.01 -0.02 0.30 -0.75 4.29 3.80 2ki8A10 GLU 142 HB2 -0.01 0.15 0.11 -0.04 2.09 2.30 2ki8A10 GLU 142 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.94 2ki8A10 GLU 142 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2ki8A10 GLU 142 HG3 -0.01 0.20 0.01 -0.04 2.34 2.50 2ki8A10 ALA 143 H -0.03 0.32 -0.32 -0.55 8.40 7.83 2ki8A10 ALA 143 HA -0.02 0.03 0.39 -0.75 4.34 3.99 2ki8A10 ALA 143 HB3 -0.03 0.02 0.14 -0.04 1.41 1.49 2ki8A10 ILE 144 H -0.03 0.50 -0.03 -0.55 8.25 8.13 2ki8A10 ILE 144 HA -0.02 0.10 0.47 -0.75 4.18 3.98 2ki8A10 ILE 144 HB -0.02 -0.00 0.08 -0.04 1.89 1.91 2ki8A10 ILE 144 HG12 -0.04 -0.06 -0.04 -0.04 1.49 1.30 2ki8A10 ILE 144 HG13 -0.04 0.15 0.22 -0.04 1.21 1.50 2ki8A10 ILE 144 HG23 -0.04 0.02 0.02 -0.04 0.93 0.88 2ki8A10 ILE 144 HD13 -0.02 -0.05 -0.14 -0.04 0.88 0.63 2ki8A10 GLY 145 H -0.02 0.32 -0.35 -0.55 8.43 7.83 2ki8A10 GLY 145 HA2 -0.01 0.05 0.22 -0.51 4.01 3.77 2ki8A10 GLY 145 HA3 -0.01 0.15 0.82 -0.51 4.01 4.46 2ki8A10 SER 146 H -0.02 0.25 0.02 -0.55 8.46 8.16 2ki8A10 SER 146 HA -0.01 0.14 0.36 -0.75 4.49 4.23 2ki8A10 SER 146 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.90 2ki8A10 SER 146 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85