============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 14 1.000 -36.661 10.188 -16.785 -99.200 -91.000 HIS 20 0.900 -41.073 15.308 -26.621 -99.200 -91.000 TYR 24 0.840 -36.540 13.230 -26.122 -99.200 -91.000 PHE 33 1.000 -29.052 -1.295 -30.295 -99.200 -91.000 TYR 36 0.840 -21.079 3.148 -25.719 -99.200 -91.000 TYR 42 0.840 -25.871 -7.993 -24.285 -99.200 -91.000 PHE 43 1.000 -31.575 -4.943 -27.807 -99.200 -91.000 HIS 45 0.900 -34.161 -10.126 -29.727 -99.200 -91.000 PHE 46 1.000 -35.324 -5.719 -30.708 -99.200 -91.000 HIS 50 0.900 -32.529 6.355 -38.398 -99.200 -91.000 HIS 58 0.900 -36.212 -2.760 -25.926 -99.200 -91.000 HIS 72 0.900 -45.368 4.062 -9.276 -99.200 -91.000 HIS 87 0.900 -33.253 -5.493 -18.832 -99.200 -91.000 HIS 89 0.900 -32.023 -17.078 -13.899 -99.200 -91.000 PHE 98 1.000 -28.371 -2.965 -17.192 -99.200 -91.000 PHE 105 1.000 -33.044 9.001 -20.734 -99.200 -91.000 HIS 112 0.900 -33.793 15.591 -28.766 -99.200 -91.000 HIS 113 0.900 -35.954 18.538 -23.506 -99.200 -91.000 HIS 122 0.900 -24.074 14.599 -16.401 -99.200 -91.000 PHE 128 1.000 -34.360 7.180 -12.588 -99.200 -91.000 TYR 140 0.840 -25.902 -11.494 -12.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8bC1 VAL 1 HA 0.01 -0.01 0.11 -0.75 4.13 3.48 3k8bC1 VAL 1 HB 0.01 -0.21 0.17 -0.04 2.12 2.05 3k8bC1 VAL 1 HG13 -0.00 0.01 0.04 -0.04 0.97 0.98 3k8bC1 VAL 1 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 3k8bC1 LEU 2 H 0.02 0.14 0.06 -0.55 8.37 8.04 3k8bC1 LEU 2 HA 0.03 -0.04 0.44 -0.75 4.35 4.02 3k8bC1 LEU 2 HB2 0.02 0.05 0.17 -0.04 1.64 1.85 3k8bC1 LEU 2 HB3 0.02 -0.04 0.01 -0.04 1.64 1.58 3k8bC1 LEU 2 HG 0.07 0.08 0.00 -0.04 1.64 1.75 3k8bC1 LEU 2 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 3k8bC1 LEU 2 HD23 0.04 0.00 0.05 -0.04 0.89 0.94 3k8bC1 SER 3 H 0.01 0.09 0.31 -0.55 8.46 8.33 3k8bC1 SER 3 HA 0.00 0.21 0.37 -0.75 4.49 4.32 3k8bC1 SER 3 HB2 0.01 -0.05 0.20 -0.04 3.95 4.06 3k8bC1 SER 3 HB3 0.01 0.23 0.19 -0.04 3.93 4.32 3k8bC1 ALA 4 H -0.00 0.21 0.16 -0.55 8.40 8.22 3k8bC1 ALA 4 HA -0.01 0.16 0.44 -0.75 4.34 4.18 3k8bC1 ALA 4 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 3k8bC1 ALA 5 H 0.00 0.08 -0.16 -0.55 8.40 7.77 3k8bC1 ALA 5 HA 0.00 0.14 0.40 -0.75 4.34 4.13 3k8bC1 ALA 5 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3k8bC1 ASP 6 H 0.01 0.02 -0.25 -0.55 8.40 7.64 3k8bC1 ASP 6 HA 0.03 0.03 0.55 -0.75 4.63 4.49 3k8bC1 ASP 6 HB2 0.02 0.10 0.16 -0.04 2.71 2.94 3k8bC1 ASP 6 HB3 0.04 0.08 0.06 -0.04 2.70 2.84 3k8bC1 LYS 7 H -0.01 0.90 -0.09 -0.55 8.42 8.67 3k8bC1 LYS 7 HA -0.07 0.03 0.29 -0.75 4.32 3.81 3k8bC1 LYS 7 HB2 -0.02 0.09 -0.02 -0.04 1.87 1.87 3k8bC1 LYS 7 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.72 3k8bC1 LYS 7 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 3k8bC1 LYS 7 HG3 -0.01 -0.03 -0.12 -0.04 1.46 1.26 3k8bC1 LYS 7 HD2 -0.01 -0.00 -0.10 -0.04 1.69 1.53 3k8bC1 LYS 7 HD3 -0.03 -0.07 -0.10 -0.04 1.68 1.44 3k8bC1 LYS 7 HE2 -0.00 0.11 -0.08 -0.04 2.99 2.97 3k8bC1 LYS 7 HE3 0.00 0.15 0.04 -0.04 2.99 3.14 3k8bC1 ASN 8 H -0.01 0.04 -0.96 -0.55 8.53 7.05 3k8bC1 ASN 8 HA -0.03 0.19 0.95 -0.75 4.76 5.13 3k8bC1 ASN 8 HB2 -0.01 0.10 0.13 -0.04 2.88 3.06 3k8bC1 ASN 8 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.67 3k8bC1 ASN 8 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 3k8bC1 ASN 8 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 3k8bC1 ASN 9 H 0.00 0.75 0.19 -0.55 8.53 8.92 3k8bC1 ASN 9 HA 0.02 0.03 0.60 -0.75 4.76 4.66 3k8bC1 ASN 9 HB2 0.03 0.06 0.32 -0.04 2.88 3.24 3k8bC1 ASN 9 HB3 0.05 -0.06 0.07 -0.04 2.79 2.81 3k8bC1 ASN 9 HD21 0.03 -0.07 -0.12 -0.04 7.03 6.82 3k8bC1 ASN 9 HD22 0.04 0.06 -0.14 -0.04 7.74 7.65 3k8bC1 VAL 10 H -0.01 0.68 -0.01 -0.55 8.24 8.35 3k8bC1 VAL 10 HA 0.09 0.01 0.34 -0.75 4.13 3.82 3k8bC1 VAL 10 HB -0.17 0.10 -0.01 -0.04 2.12 2.00 3k8bC1 VAL 10 HG13 -0.70 0.01 -0.18 -0.04 0.97 0.06 3k8bC1 VAL 10 HG23 0.06 -0.02 -0.14 -0.04 0.95 0.80 3k8bC1 LYS 11 H -0.06 0.17 -0.43 -0.55 8.42 7.55 3k8bC1 LYS 11 HA -0.01 0.09 0.55 -0.75 4.32 4.20 3k8bC1 LYS 11 HB2 -0.03 0.07 0.08 -0.04 1.87 1.95 3k8bC1 LYS 11 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 3k8bC1 LYS 11 HG2 -0.13 0.09 0.05 -0.04 1.46 1.44 3k8bC1 LYS 11 HG3 -0.11 0.15 0.08 -0.04 1.46 1.54 3k8bC1 LYS 11 HD2 -0.05 -0.05 0.08 -0.04 1.69 1.64 3k8bC1 LYS 11 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.58 3k8bC1 LYS 11 HE2 -0.07 -0.10 0.06 -0.04 2.99 2.84 3k8bC1 LYS 11 HE3 -0.10 0.19 0.14 -0.04 2.99 3.18 3k8bC1 GLY 12 H 0.02 0.35 -0.40 -0.55 8.43 7.86 3k8bC1 GLY 12 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 3k8bC1 GLY 12 HA3 0.02 0.08 0.39 -0.51 4.01 3.98 3k8bC1 ILE 13 H 0.07 0.36 -0.01 -0.55 8.25 8.12 3k8bC1 ILE 13 HA -0.05 0.09 0.47 -0.75 4.18 3.94 3k8bC1 ILE 13 HB -0.04 -0.02 0.01 -0.04 1.89 1.80 3k8bC1 ILE 13 HG12 0.05 0.04 -0.26 -0.04 1.49 1.28 3k8bC1 ILE 13 HG13 0.06 -0.03 -0.10 -0.04 1.21 1.10 3k8bC1 ILE 13 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 3k8bC1 ILE 13 HD13 0.18 -0.02 0.02 -0.04 0.88 1.02 3k8bC1 PHE 14 H 0.25 0.30 -0.42 -0.55 8.34 7.92 3k8bC1 PHE 14 HA 0.12 -0.01 0.57 -0.75 4.62 4.54 3k8bC1 PHE 14 HB2 -0.02 0.32 0.21 -0.04 3.15 3.61 3k8bC1 PHE 14 HB3 0.01 0.01 -0.00 -0.04 3.06 3.04 3k8bC1 PHE 14 HD2 0.08 0.09 0.02 -0.04 7.28 7.42 3k8bC1 PHE 14 HE2 0.23 -0.07 -0.12 -0.04 7.38 7.38 3k8bC1 PHE 14 HZ -0.01 -0.05 -0.10 -0.04 7.32 7.13 3k8bC1 THR 15 H 0.10 0.49 -0.23 -0.55 8.28 8.10 3k8bC1 THR 15 HA 0.08 0.12 0.79 -0.75 4.39 4.62 3k8bC1 THR 15 HB 0.04 0.10 0.12 -0.04 4.32 4.54 3k8bC1 THR 15 HG23 0.01 0.09 -0.02 -0.04 1.22 1.26 3k8bC1 LYS 16 H -0.01 0.12 -0.38 -0.55 8.42 7.60 3k8bC1 LYS 16 HA -0.07 0.07 0.61 -0.75 4.32 4.18 3k8bC1 LYS 16 HB2 -0.16 0.05 0.12 -0.04 1.87 1.84 3k8bC1 LYS 16 HB3 -0.37 0.06 0.10 -0.04 1.79 1.54 3k8bC1 LYS 16 HG2 -0.81 -0.02 0.09 -0.04 1.46 0.69 3k8bC1 LYS 16 HG3 -0.20 -0.01 0.08 -0.04 1.46 1.30 3k8bC1 LYS 16 HD2 -0.31 -0.02 0.02 -0.04 1.69 1.33 3k8bC1 LYS 16 HD3 -0.34 -0.02 0.03 -0.04 1.68 1.31 3k8bC1 LYS 16 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.82 3k8bC1 LYS 16 HE3 -0.08 0.01 0.00 -0.04 2.99 2.87 3k8bC1 ILE 17 H 0.02 0.22 -0.32 -0.55 8.25 7.62 3k8bC1 ILE 17 HA 0.20 0.04 0.71 -0.75 4.18 4.37 3k8bC1 ILE 17 HB -0.04 0.07 0.09 -0.04 1.89 1.97 3k8bC1 ILE 17 HG12 0.61 0.01 -0.06 -0.04 1.49 2.01 3k8bC1 ILE 17 HG13 0.07 0.18 -0.12 -0.04 1.21 1.29 3k8bC1 ILE 17 HG23 0.17 -0.04 -0.19 -0.04 0.93 0.84 3k8bC1 ILE 17 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 3k8bC1 ALA 18 H 0.11 -0.21 0.03 -0.55 8.40 7.79 3k8bC1 ALA 18 HA 0.07 0.14 0.63 -0.75 4.34 4.42 3k8bC1 ALA 18 HB3 0.06 0.15 -0.17 -0.04 1.41 1.41 3k8bC1 GLY 19 H -0.13 0.32 0.05 -0.55 8.43 8.11 3k8bC1 GLY 19 HA2 -0.15 0.19 0.79 -0.51 4.01 4.33 3k8bC1 GLY 19 HA3 -0.29 0.11 0.40 -0.51 4.01 3.72 3k8bC1 HIS 20 H -0.10 -0.10 -0.50 -0.55 8.41 7.15 3k8bC1 HIS 20 HA -0.31 0.27 0.87 -0.75 4.63 4.71 3k8bC1 HIS 20 HB2 -0.61 -0.04 0.06 -0.04 3.26 2.63 3k8bC1 HIS 20 HB3 -1.53 0.02 0.14 -0.04 3.20 1.79 3k8bC1 HIS 20 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.82 3k8bC1 HIS 20 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.64 3k8bC1 ALA 21 H -0.05 0.25 -0.17 -0.55 8.40 7.89 3k8bC1 ALA 21 HA 0.09 0.09 0.34 -0.75 4.34 4.11 3k8bC1 ALA 21 HB3 0.05 0.05 0.08 -0.04 1.41 1.55 3k8bC1 GLU 22 H -0.01 0.18 -0.06 -0.55 8.60 8.16 3k8bC1 GLU 22 HA 0.02 0.06 0.33 -0.75 4.29 3.95 3k8bC1 GLU 22 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.02 3k8bC1 GLU 22 HB3 0.00 0.08 0.10 -0.04 1.99 2.12 3k8bC1 GLU 22 HG2 -0.06 -0.13 -0.06 -0.04 2.34 2.05 3k8bC1 GLU 22 HG3 -0.04 0.08 -0.03 -0.04 2.34 2.32 3k8bC1 GLU 23 H -0.06 0.06 -0.47 -0.55 8.60 7.58 3k8bC1 GLU 23 HA 0.00 0.09 0.47 -0.75 4.29 4.10 3k8bC1 GLU 23 HB2 -0.06 0.01 0.05 -0.04 2.09 2.04 3k8bC1 GLU 23 HB3 -0.19 0.03 0.10 -0.04 1.99 1.89 3k8bC1 GLU 23 HG2 0.06 0.02 -0.31 -0.04 2.34 2.07 3k8bC1 GLU 23 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 3k8bC1 TYR 24 H -0.00 0.77 0.06 -0.55 8.29 8.57 3k8bC1 TYR 24 HA -0.05 0.06 0.50 -0.75 4.56 4.32 3k8bC1 TYR 24 HB2 0.03 0.07 0.09 -0.04 3.06 3.22 3k8bC1 TYR 24 HB3 -0.04 -0.02 -0.01 -0.04 2.98 2.86 3k8bC1 TYR 24 HD2 -0.16 -0.03 -0.13 -0.04 7.15 6.78 3k8bC1 TYR 24 HE2 -0.67 0.06 -0.04 -0.04 6.85 6.16 3k8bC1 GLY 25 H 0.14 0.84 -0.04 -0.55 8.43 8.82 3k8bC1 GLY 25 HA2 0.14 0.01 0.46 -0.51 4.01 4.11 3k8bC1 GLY 25 HA3 0.07 0.17 0.18 -0.51 4.01 3.92 3k8bC1 ALA 26 H 0.04 0.45 -0.22 -0.55 8.40 8.13 3k8bC1 ALA 26 HA 0.00 0.05 0.30 -0.75 4.34 3.94 3k8bC1 ALA 26 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 3k8bC1 GLU 27 H 0.06 0.37 -0.34 -0.55 8.60 8.15 3k8bC1 GLU 27 HA 0.04 0.02 0.53 -0.75 4.29 4.12 3k8bC1 GLU 27 HB2 0.09 0.15 0.14 -0.04 2.09 2.43 3k8bC1 GLU 27 HB3 0.06 0.07 0.09 -0.04 1.99 2.18 3k8bC1 GLU 27 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 3k8bC1 GLU 27 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39 3k8bC1 THR 28 H 0.04 0.47 -0.21 -0.55 8.28 8.03 3k8bC1 THR 28 HA -0.01 0.07 0.34 -0.75 4.39 4.04 3k8bC1 THR 28 HB 0.11 -0.09 -0.01 -0.04 4.32 4.29 3k8bC1 THR 28 HG23 0.22 0.16 0.16 -0.04 1.22 1.71 3k8bC1 LEU 29 H -0.09 0.32 -0.26 -0.55 8.37 7.79 3k8bC1 LEU 29 HA -0.43 0.07 0.37 -0.75 4.35 3.61 3k8bC1 LEU 29 HB2 -0.18 0.06 0.10 -0.04 1.64 1.58 3k8bC1 LEU 29 HB3 -0.71 0.00 0.02 -0.04 1.64 0.91 3k8bC1 LEU 29 HG -0.12 0.06 0.04 -0.04 1.64 1.57 3k8bC1 LEU 29 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.75 3k8bC1 LEU 29 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 3k8bC1 GLU 30 H -0.10 0.37 -0.23 -0.55 8.60 8.09 3k8bC1 GLU 30 HA 0.05 0.06 0.44 -0.75 4.29 4.09 3k8bC1 GLU 30 HB2 0.03 0.12 0.11 -0.04 2.09 2.31 3k8bC1 GLU 30 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.00 3k8bC1 GLU 30 HG2 0.08 -0.07 0.03 -0.04 2.34 2.34 3k8bC1 GLU 30 HG3 0.02 0.56 0.19 -0.04 2.34 3.07 3k8bC1 ARG 31 H -0.06 0.48 -0.21 -0.55 8.46 8.13 3k8bC1 ARG 31 HA -0.03 0.01 0.49 -0.75 4.34 4.05 3k8bC1 ARG 31 HB2 -0.04 0.09 0.15 -0.04 1.90 2.06 3k8bC1 ARG 31 HB3 -0.06 -0.04 0.04 -0.04 1.80 1.70 3k8bC1 ARG 31 HG2 -0.03 -0.07 0.02 -0.04 1.67 1.55 3k8bC1 ARG 31 HG3 -0.02 0.36 0.11 -0.04 1.67 2.07 3k8bC1 ARG 31 HD2 -0.06 0.02 -0.07 -0.04 3.22 3.07 3k8bC1 ARG 31 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.07 3k8bC1 MET 32 H -0.12 0.51 -0.21 -0.55 8.47 8.10 3k8bC1 MET 32 HA 0.16 0.02 0.42 -0.75 4.52 4.36 3k8bC1 MET 32 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 3k8bC1 MET 32 HB3 -0.39 0.09 0.17 -0.04 2.03 1.86 3k8bC1 MET 32 HG2 0.15 0.04 -0.23 -0.04 2.63 2.55 3k8bC1 MET 32 HG3 0.19 -0.04 -0.10 -0.04 2.56 2.57 3k8bC1 MET 32 HE3 -0.03 0.02 -0.03 -0.04 2.10 2.02 3k8bC1 PHE 33 H -0.29 0.70 -0.05 -0.55 8.34 8.15 3k8bC1 PHE 33 HA 0.09 0.07 0.23 -0.75 4.62 4.26 3k8bC1 PHE 33 HB2 0.03 0.01 0.09 -0.04 3.15 3.24 3k8bC1 PHE 33 HB3 0.04 -0.05 0.08 -0.04 3.06 3.10 3k8bC1 PHE 33 HD2 0.04 -0.04 -0.17 -0.04 7.28 7.07 3k8bC1 PHE 33 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 3k8bC1 PHE 33 HZ -1.35 -0.04 -0.05 -0.04 7.32 5.84 3k8bC1 ILE 34 H 0.07 0.22 -0.68 -0.55 8.25 7.32 3k8bC1 ILE 34 HA 0.08 0.22 1.01 -0.75 4.18 4.74 3k8bC1 ILE 34 HB 0.07 -0.03 -0.04 -0.04 1.89 1.85 3k8bC1 ILE 34 HG12 -0.01 0.01 -0.27 -0.04 1.49 1.18 3k8bC1 ILE 34 HG13 0.02 -0.01 0.02 -0.04 1.21 1.20 3k8bC1 ILE 34 HG23 -0.01 0.06 0.14 -0.04 0.93 1.08 3k8bC1 ILE 34 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 3k8bC1 THR 35 H -0.09 0.57 0.17 -0.55 8.28 8.37 3k8bC1 THR 35 HA -0.16 0.01 0.62 -0.75 4.39 4.10 3k8bC1 THR 35 HB -0.31 0.32 0.19 -0.04 4.32 4.47 3k8bC1 THR 35 HG23 -0.91 -0.02 -0.10 -0.04 1.22 0.14 3k8bC1 TYR 36 H -0.05 0.42 -0.22 -0.55 8.29 7.89 3k8bC1 TYR 36 HA 0.05 0.12 0.55 -0.75 4.56 4.53 3k8bC1 TYR 36 HB2 0.08 -0.01 0.14 -0.04 3.06 3.24 3k8bC1 TYR 36 HB3 0.06 -0.08 0.01 -0.04 2.98 2.94 3k8bC1 TYR 36 HD2 0.03 0.03 0.00 -0.04 7.15 7.18 3k8bC1 TYR 36 HE2 0.02 0.09 -0.02 -0.04 6.85 6.90 3k8bC1 PRO 37 HA 0.14 0.32 0.41 -0.51 4.44 4.80 3k8bC1 PRO 37 HB2 0.07 -0.03 0.11 -0.04 2.28 2.40 3k8bC1 PRO 37 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 3k8bC1 PRO 37 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 3k8bC1 PRO 37 HG3 0.06 0.14 0.09 -0.04 2.03 2.28 3k8bC1 PRO 37 HD2 0.10 0.04 0.09 -0.04 3.68 3.87 3k8bC1 PRO 37 HD3 0.07 0.28 -0.30 -0.04 3.65 3.66 3k8bC1 PRO 38 HA 0.06 0.05 0.21 -0.51 4.44 4.25 3k8bC1 PRO 38 HB2 0.06 0.02 0.06 -0.04 2.28 2.38 3k8bC1 PRO 38 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 3k8bC1 PRO 38 HG2 0.11 0.04 -0.08 -0.04 2.03 2.06 3k8bC1 PRO 38 HG3 0.08 0.03 0.01 -0.04 2.03 2.11 3k8bC1 PRO 38 HD2 0.16 0.07 -0.27 -0.04 3.68 3.60 3k8bC1 PRO 38 HD3 0.09 0.11 0.09 -0.04 3.65 3.90 3k8bC1 THR 39 H 0.23 0.43 -0.62 -0.55 8.28 7.77 3k8bC1 THR 39 HA 0.39 0.04 0.55 -0.75 4.39 4.62 3k8bC1 THR 39 HB 0.34 -0.08 0.06 -0.04 4.32 4.61 3k8bC1 THR 39 HG23 0.13 -0.02 -0.05 -0.04 1.22 1.23 3k8bC1 LYS 40 H 0.14 0.56 -0.27 -0.55 8.42 8.31 3k8bC1 LYS 40 HA -0.19 0.07 0.51 -0.75 4.32 3.96 3k8bC1 LYS 40 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 3k8bC1 LYS 40 HB3 -0.19 -0.03 0.06 -0.04 1.79 1.59 3k8bC1 LYS 40 HG2 -0.48 -0.09 0.06 -0.04 1.46 0.90 3k8bC1 LYS 40 HG3 0.10 0.24 0.18 -0.04 1.46 1.94 3k8bC1 LYS 40 HD2 -0.09 -0.09 0.03 -0.04 1.69 1.50 3k8bC1 LYS 40 HD3 0.04 0.06 0.07 -0.04 1.68 1.80 3k8bC1 LYS 40 HE2 0.06 0.06 0.16 -0.04 2.99 3.24 3k8bC1 LYS 40 HE3 0.00 -0.07 0.00 -0.04 2.99 2.89 3k8bC1 THR 41 H 0.01 0.39 -0.26 -0.55 8.28 7.88 3k8bC1 THR 41 HA -0.09 0.05 0.26 -0.75 4.39 3.86 3k8bC1 THR 41 HB -0.25 -0.02 0.09 -0.04 4.32 4.10 3k8bC1 THR 41 HG23 -0.07 -0.01 0.08 -0.04 1.22 1.18 3k8bC1 TYR 42 H 0.11 0.18 -0.65 -0.55 8.29 7.37 3k8bC1 TYR 42 HA -0.16 0.14 0.51 -0.75 4.56 4.29 3k8bC1 TYR 42 HB2 -0.15 0.15 0.01 -0.04 3.06 3.03 3k8bC1 TYR 42 HB3 -0.42 -0.04 0.08 -0.04 2.98 2.56 3k8bC1 TYR 42 HD2 -0.03 0.10 0.02 -0.04 7.15 7.20 3k8bC1 TYR 42 HE2 -0.01 0.13 -0.00 -0.04 6.85 6.93 3k8bC1 PHE 43 H 0.06 0.45 -0.55 -0.55 8.34 7.75 3k8bC1 PHE 43 HA -0.18 0.12 0.86 -0.75 4.62 4.67 3k8bC1 PHE 43 HB2 -0.39 0.10 0.15 -0.04 3.15 2.97 3k8bC1 PHE 43 HB3 -0.64 -0.13 0.11 -0.04 3.06 2.36 3k8bC1 PHE 43 HD2 -1.19 0.02 -0.03 -0.04 7.28 6.04 3k8bC1 PHE 43 HE2 -0.23 -0.00 -0.05 -0.04 7.38 7.07 3k8bC1 PHE 43 HZ 0.28 -0.04 -0.06 -0.04 7.32 7.46 3k8bC1 PRO 44 HA 0.05 0.19 0.73 -0.51 4.44 4.89 3k8bC1 PRO 44 HB2 0.06 -0.01 -0.03 -0.04 2.28 2.25 3k8bC1 PRO 44 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3k8bC1 PRO 44 HG2 0.07 -0.04 0.03 -0.04 2.03 2.05 3k8bC1 PRO 44 HG3 -0.01 0.13 0.05 -0.04 2.03 2.15 3k8bC1 PRO 44 HD2 0.12 0.13 -0.22 -0.04 3.68 3.68 3k8bC1 PRO 44 HD3 -0.02 0.40 -0.40 -0.04 3.65 3.59 3k8bC1 HIS 45 H 0.79 0.18 -0.08 -0.55 8.41 8.75 3k8bC1 HIS 45 HA 0.08 0.06 0.45 -0.75 4.63 4.47 3k8bC1 HIS 45 HB2 0.16 -0.03 0.04 -0.04 3.26 3.40 3k8bC1 HIS 45 HB3 0.07 0.01 0.08 -0.04 3.20 3.33 3k8bC1 HIS 45 HD2 0.33 -0.05 -0.05 -0.04 6.97 7.15 3k8bC1 HIS 45 HE1 -0.43 0.48 0.28 -0.04 7.75 8.03 3k8bC1 PHE 46 H 0.03 0.16 -1.01 -0.55 8.34 6.97 3k8bC1 PHE 46 HA -0.11 -0.01 0.24 -0.75 4.62 3.98 3k8bC1 PHE 46 HB2 -0.13 0.26 0.02 -0.04 3.15 3.25 3k8bC1 PHE 46 HB3 -0.14 -0.00 -0.36 -0.04 3.06 2.51 3k8bC1 PHE 46 HD2 -0.43 -0.05 -0.27 -0.04 7.28 6.49 3k8bC1 PHE 46 HE2 0.08 0.02 -0.08 -0.04 7.38 7.36 3k8bC1 PHE 46 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 3k8bC1 ASP 47 H -0.08 0.09 0.15 -0.55 8.40 8.02 3k8bC1 ASP 47 HA -0.00 0.11 0.70 -0.75 4.63 4.68 3k8bC1 ASP 47 HB2 -0.04 0.08 0.18 -0.04 2.71 2.88 3k8bC1 ASP 47 HB3 -0.09 -0.14 0.20 -0.04 2.70 2.64 3k8bC1 LEU 48 H -0.00 0.23 0.11 -0.55 8.37 8.17 3k8bC1 LEU 48 HA 0.04 0.16 0.79 -0.75 4.35 4.58 3k8bC1 LEU 48 HB2 -0.08 0.02 0.08 -0.04 1.64 1.62 3k8bC1 LEU 48 HB3 -0.11 -0.02 0.12 -0.04 1.64 1.58 3k8bC1 LEU 48 HG -0.05 0.26 -0.18 -0.04 1.64 1.62 3k8bC1 LEU 48 HD13 -0.46 0.03 0.04 -0.04 0.93 0.49 3k8bC1 LEU 48 HD23 -0.13 0.00 -0.22 -0.04 0.89 0.50 3k8bC1 SER 49 H 0.01 -0.00 -0.26 -0.55 8.46 7.66 3k8bC1 SER 49 HA 0.05 0.09 0.54 -0.75 4.49 4.42 3k8bC1 SER 49 HB2 0.04 0.04 0.03 -0.04 3.95 4.02 3k8bC1 SER 49 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 3k8bC1 HIS 50 H 0.15 0.10 0.10 -0.55 8.41 8.22 3k8bC1 HIS 50 HA 0.04 -0.01 0.24 -0.75 4.63 4.15 3k8bC1 HIS 50 HB2 0.03 0.05 0.11 -0.04 3.26 3.40 3k8bC1 HIS 50 HB3 0.02 -0.01 0.09 -0.04 3.20 3.25 3k8bC1 HIS 50 HD2 0.01 -0.00 -0.15 -0.04 6.97 6.78 3k8bC1 HIS 50 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 3k8bC1 GLY 51 H -0.32 0.10 0.10 -0.55 8.43 7.77 3k8bC1 GLY 51 HA2 -0.23 -0.03 0.32 -0.51 4.01 3.56 3k8bC1 GLY 51 HA3 -0.43 0.03 0.27 -0.51 4.01 3.37 3k8bC1 SER 52 H -0.06 0.10 -0.07 -0.55 8.46 7.89 3k8bC1 SER 52 HA -0.05 0.19 0.75 -0.75 4.49 4.63 3k8bC1 SER 52 HB2 -0.06 -0.14 0.05 -0.04 3.95 3.76 3k8bC1 SER 52 HB3 -0.02 0.17 -0.06 -0.04 3.93 3.98 3k8bC1 ALA 53 H -0.06 0.22 0.16 -0.55 8.40 8.18 3k8bC1 ALA 53 HA -0.04 0.07 0.26 -0.75 4.34 3.88 3k8bC1 ALA 53 HB3 -0.06 0.03 0.13 -0.04 1.41 1.48 3k8bC1 GLN 54 H -0.18 0.13 -0.16 -0.55 8.47 7.72 3k8bC1 GLN 54 HA -0.20 0.04 0.25 -0.75 4.36 3.70 3k8bC1 GLN 54 HB2 -0.78 0.11 -0.01 -0.04 2.15 1.43 3k8bC1 GLN 54 HB3 -1.48 0.05 0.03 -0.04 2.02 0.57 3k8bC1 GLN 54 HG2 -0.30 0.02 0.01 -0.04 2.40 2.09 3k8bC1 GLN 54 HG3 -0.27 -0.08 0.08 -0.04 2.39 2.09 3k8bC1 GLN 54 HE21 -0.11 0.13 -0.06 -0.04 6.97 6.89 3k8bC1 GLN 54 HE22 -0.23 -0.02 -0.03 -0.04 7.69 7.37 3k8bC1 ILE 55 H -0.07 0.28 -0.17 -0.55 8.25 7.75 3k8bC1 ILE 55 HA 0.23 0.13 0.67 -0.75 4.18 4.46 3k8bC1 ILE 55 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 3k8bC1 ILE 55 HG12 0.24 0.02 -0.03 -0.04 1.49 1.68 3k8bC1 ILE 55 HG13 0.05 0.09 0.06 -0.04 1.21 1.38 3k8bC1 ILE 55 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 3k8bC1 ILE 55 HD13 0.19 -0.02 -0.09 -0.04 0.88 0.92 3k8bC1 LYS 56 H -0.01 0.56 -0.04 -0.55 8.42 8.38 3k8bC1 LYS 56 HA 0.01 0.02 0.38 -0.75 4.32 3.98 3k8bC1 LYS 56 HB2 -0.02 0.10 0.02 -0.04 1.87 1.94 3k8bC1 LYS 56 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 3k8bC1 LYS 56 HG2 -0.04 -0.06 -0.03 -0.04 1.46 1.28 3k8bC1 LYS 56 HG3 -0.05 0.05 -0.29 -0.04 1.46 1.13 3k8bC1 LYS 56 HD2 -0.06 0.10 -0.11 -0.04 1.69 1.58 3k8bC1 LYS 56 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.51 3k8bC1 LYS 56 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3k8bC1 LYS 56 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.89 3k8bC1 GLY 57 H 0.01 0.80 0.02 -0.55 8.43 8.71 3k8bC1 GLY 57 HA2 0.04 0.04 0.40 -0.51 4.01 3.97 3k8bC1 GLY 57 HA3 0.04 0.06 0.26 -0.51 4.01 3.85 3k8bC1 HIS 58 H 0.20 0.38 -0.25 -0.55 8.41 8.20 3k8bC1 HIS 58 HA 0.14 0.06 0.61 -0.75 4.63 4.69 3k8bC1 HIS 58 HB2 0.33 -0.02 0.07 -0.04 3.26 3.60 3k8bC1 HIS 58 HB3 0.35 0.41 0.22 -0.04 3.20 4.14 3k8bC1 HIS 58 HD2 0.23 0.04 -0.05 -0.04 6.97 7.14 3k8bC1 HIS 58 HE1 0.25 0.02 -0.03 -0.04 7.75 7.95 3k8bC1 GLY 59 H 0.06 0.72 -0.09 -0.55 8.43 8.59 3k8bC1 GLY 59 HA2 -0.11 0.07 0.46 -0.51 4.01 3.93 3k8bC1 GLY 59 HA3 -0.00 0.06 0.05 -0.51 4.01 3.61 3k8bC1 LYS 60 H 0.03 0.43 -0.40 -0.55 8.42 7.93 3k8bC1 LYS 60 HA 0.04 -0.11 0.24 -0.75 4.32 3.73 3k8bC1 LYS 60 HB2 0.03 0.25 0.21 -0.04 1.87 2.31 3k8bC1 LYS 60 HB3 0.05 0.33 0.06 -0.04 1.79 2.19 3k8bC1 LYS 60 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 3k8bC1 LYS 60 HG3 0.01 -0.17 0.07 -0.04 1.46 1.34 3k8bC1 LYS 60 HD2 0.03 0.09 0.01 -0.04 1.69 1.78 3k8bC1 LYS 60 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 3k8bC1 LYS 60 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 3k8bC1 LYS 60 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 3k8bC1 LYS 61 H 0.04 0.16 -0.64 -0.55 8.42 7.42 3k8bC1 LYS 61 HA 0.07 0.07 0.44 -0.75 4.32 4.14 3k8bC1 LYS 61 HB2 0.13 0.23 0.20 -0.04 1.87 2.38 3k8bC1 LYS 61 HB3 0.16 -0.03 -0.02 -0.04 1.79 1.86 3k8bC1 LYS 61 HG2 0.14 0.28 0.17 -0.04 1.46 2.01 3k8bC1 LYS 61 HG3 0.27 -0.04 0.03 -0.04 1.46 1.68 3k8bC1 LYS 61 HD2 0.11 -0.02 -0.00 -0.04 1.69 1.74 3k8bC1 LYS 61 HD3 0.09 -0.01 -0.04 -0.04 1.68 1.68 3k8bC1 LYS 61 HE2 0.15 -0.00 -0.03 -0.04 2.99 3.06 3k8bC1 LYS 61 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 3k8bC1 VAL 62 H -0.08 0.59 0.03 -0.55 8.24 8.23 3k8bC1 VAL 62 HA 0.03 0.06 0.39 -0.75 4.13 3.85 3k8bC1 VAL 62 HB -0.08 0.06 0.22 -0.04 2.12 2.28 3k8bC1 VAL 62 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 3k8bC1 VAL 62 HG23 -0.27 0.06 0.04 -0.04 0.95 0.74 3k8bC1 VAL 63 H 0.05 0.48 -0.21 -0.55 8.24 8.01 3k8bC1 VAL 63 HA 0.11 0.05 0.48 -0.75 4.13 4.01 3k8bC1 VAL 63 HB 0.11 0.04 0.09 -0.04 2.12 2.33 3k8bC1 VAL 63 HG13 0.22 -0.01 -0.08 -0.04 0.97 1.06 3k8bC1 VAL 63 HG23 0.21 0.02 0.01 -0.04 0.95 1.15 3k8bC1 ALA 64 H 0.08 0.40 -0.20 -0.55 8.40 8.13 3k8bC1 ALA 64 HA 0.09 -0.01 0.42 -0.75 4.34 4.09 3k8bC1 ALA 64 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 3k8bC1 ALA 65 H 0.07 0.38 -0.57 -0.55 8.40 7.73 3k8bC1 ALA 65 HA 0.05 0.06 0.62 -0.75 4.34 4.31 3k8bC1 ALA 65 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 3k8bC1 LEU 66 H 0.08 0.43 0.13 -0.55 8.37 8.46 3k8bC1 LEU 66 HA 0.07 0.04 0.57 -0.75 4.35 4.28 3k8bC1 LEU 66 HB2 0.21 -0.02 0.29 -0.04 1.64 2.07 3k8bC1 LEU 66 HB3 0.44 -0.03 -0.01 -0.04 1.64 1.99 3k8bC1 LEU 66 HG -0.06 0.16 -0.02 -0.04 1.64 1.68 3k8bC1 LEU 66 HD13 -0.63 -0.03 -0.06 -0.04 0.93 0.16 3k8bC1 LEU 66 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 3k8bC1 ILE 67 H 0.23 1.08 0.12 -0.55 8.25 9.13 3k8bC1 ILE 67 HA -0.06 0.04 0.32 -0.75 4.18 3.73 3k8bC1 ILE 67 HB 0.17 0.04 0.03 -0.04 1.89 2.08 3k8bC1 ILE 67 HG12 0.68 0.12 0.01 -0.04 1.49 2.26 3k8bC1 ILE 67 HG13 0.60 -0.07 0.00 -0.04 1.21 1.70 3k8bC1 ILE 67 HG23 0.13 0.00 -0.07 -0.04 0.93 0.95 3k8bC1 ILE 67 HD13 0.19 -0.04 -0.12 -0.04 0.88 0.87 3k8bC1 GLU 68 H 0.07 0.26 -0.62 -0.55 8.60 7.76 3k8bC1 GLU 68 HA 0.09 0.05 0.61 -0.75 4.29 4.28 3k8bC1 GLU 68 HB2 0.06 0.63 0.27 -0.04 2.09 3.01 3k8bC1 GLU 68 HB3 0.04 0.03 0.06 -0.04 1.99 2.07 3k8bC1 GLU 68 HG2 0.08 -0.07 0.10 -0.04 2.34 2.40 3k8bC1 GLU 68 HG3 0.03 -0.01 0.05 -0.04 2.34 2.36 3k8bC1 ALA 69 H 0.06 0.42 -0.23 -0.55 8.40 8.11 3k8bC1 ALA 69 HA 0.08 0.11 0.67 -0.75 4.34 4.44 3k8bC1 ALA 69 HB3 0.16 0.03 0.09 -0.04 1.41 1.64 3k8bC1 ALA 70 H -0.11 0.23 -0.52 -0.55 8.40 7.46 3k8bC1 ALA 70 HA -0.48 0.05 0.41 -0.75 4.34 3.56 3k8bC1 ALA 70 HB3 -0.69 0.04 -0.00 -0.04 1.41 0.71 3k8bC1 ASN 71 H -0.00 0.06 -0.60 -0.55 8.53 7.43 3k8bC1 ASN 71 HA -0.11 0.17 0.83 -0.75 4.76 4.90 3k8bC1 ASN 71 HB2 0.09 0.05 0.09 -0.04 2.88 3.07 3k8bC1 ASN 71 HB3 -0.13 -0.05 -0.02 -0.04 2.79 2.55 3k8bC1 ASN 71 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 3k8bC1 ASN 71 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 3k8bC1 HIS 72 H 0.15 0.27 -0.21 -0.55 8.41 8.08 3k8bC1 HIS 72 HA -0.02 0.08 0.77 -0.75 4.63 4.71 3k8bC1 HIS 72 HB2 -0.00 0.14 0.26 -0.04 3.26 3.62 3k8bC1 HIS 72 HB3 -0.01 -0.08 0.15 -0.04 3.20 3.22 3k8bC1 HIS 72 HD2 -0.00 -0.05 0.02 -0.04 6.97 6.89 3k8bC1 HIS 72 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3k8bC1 ILE 73 H -0.03 0.16 -0.21 -0.55 8.25 7.63 3k8bC1 ILE 73 HA 0.03 0.32 -0.06 -0.75 4.18 3.71 3k8bC1 ILE 73 HB -0.11 0.10 -0.28 -0.04 1.89 1.57 3k8bC1 ILE 73 HG12 -0.03 -0.07 -0.04 -0.04 1.49 1.31 3k8bC1 ILE 73 HG13 -0.01 0.03 0.01 -0.04 1.21 1.20 3k8bC1 ILE 73 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 3k8bC1 ILE 73 HD13 -0.23 -0.00 -0.03 -0.04 0.88 0.57 3k8bC1 ASP 74 H 0.00 -0.01 -0.13 -0.55 8.40 7.71 3k8bC1 ASP 74 HA 0.00 0.14 0.55 -0.75 4.63 4.56 3k8bC1 ASP 74 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 3k8bC1 ASP 74 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 3k8bC1 ASP 75 H 0.04 0.14 -0.26 -0.55 8.40 7.77 3k8bC1 ASP 75 HA 0.01 0.14 0.80 -0.75 4.63 4.83 3k8bC1 ASP 75 HB2 0.02 0.04 0.01 -0.04 2.71 2.74 3k8bC1 ASP 75 HB3 0.04 0.06 0.17 -0.04 2.70 2.92 3k8bC1 ILE 76 H 0.02 0.28 -0.13 -0.55 8.25 7.87 3k8bC1 ILE 76 HA 0.04 0.27 0.57 -0.75 4.18 4.30 3k8bC1 ILE 76 HB 0.02 -0.01 0.07 -0.04 1.89 1.92 3k8bC1 ILE 76 HG12 0.16 0.04 -0.00 -0.04 1.49 1.65 3k8bC1 ILE 76 HG13 0.07 -0.01 -0.06 -0.04 1.21 1.18 3k8bC1 ILE 76 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3k8bC1 ILE 76 HD13 0.15 -0.01 -0.00 -0.04 0.88 0.98 3k8bC1 ALA 77 H -0.01 0.09 -0.03 -0.55 8.40 7.90 3k8bC1 ALA 77 HA -0.04 0.15 0.48 -0.75 4.34 4.18 3k8bC1 ALA 77 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 3k8bC1 GLY 78 H -0.01 0.06 -0.34 -0.55 8.43 7.59 3k8bC1 GLY 78 HA2 -0.01 0.06 0.37 -0.51 4.01 3.91 3k8bC1 GLY 78 HA3 -0.01 0.05 0.26 -0.51 4.01 3.81 3k8bC1 THR 79 H -0.01 0.27 -0.37 -0.55 8.28 7.62 3k8bC1 THR 79 HA -0.06 0.12 0.66 -0.75 4.39 4.36 3k8bC1 THR 79 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 3k8bC1 THR 79 HG23 0.03 0.11 0.18 -0.04 1.22 1.50 3k8bC1 LEU 80 H -0.02 0.25 -0.30 -0.55 8.37 7.75 3k8bC1 LEU 80 HA -0.00 0.16 0.82 -0.75 4.35 4.57 3k8bC1 LEU 80 HB2 -0.04 0.11 0.04 -0.04 1.64 1.71 3k8bC1 LEU 80 HB3 -0.03 -0.07 0.12 -0.04 1.64 1.62 3k8bC1 LEU 80 HG -0.01 0.02 -0.15 -0.04 1.64 1.46 3k8bC1 LEU 80 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.82 3k8bC1 LEU 80 HD23 0.01 0.09 -0.04 -0.04 0.89 0.91 3k8bC1 SER 81 H -0.02 0.25 -0.21 -0.55 8.46 7.94 3k8bC1 SER 81 HA -0.02 0.11 0.42 -0.75 4.49 4.24 3k8bC1 SER 81 HB2 -0.01 -0.06 0.03 -0.04 3.95 3.87 3k8bC1 SER 81 HB3 -0.02 0.17 0.13 -0.04 3.93 4.16 3k8bC1 LYS 82 H 0.00 0.20 -0.17 -0.55 8.42 7.89 3k8bC1 LYS 82 HA 0.01 0.05 0.31 -0.75 4.32 3.93 3k8bC1 LYS 82 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 3k8bC1 LYS 82 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 3k8bC1 LYS 82 HG2 0.03 0.00 -0.19 -0.04 1.46 1.26 3k8bC1 LYS 82 HG3 0.03 -0.02 -0.25 -0.04 1.46 1.18 3k8bC1 LYS 82 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3k8bC1 LYS 82 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 3k8bC1 LYS 82 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.91 3k8bC1 LYS 82 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3k8bC1 LEU 83 H 0.04 0.30 -0.67 -0.55 8.37 7.49 3k8bC1 LEU 83 HA 0.13 0.06 0.70 -0.75 4.35 4.49 3k8bC1 LEU 83 HB2 0.09 0.16 0.04 -0.04 1.64 1.90 3k8bC1 LEU 83 HB3 0.32 -0.02 0.16 -0.04 1.64 2.06 3k8bC1 LEU 83 HG 0.07 -0.13 -0.11 -0.04 1.64 1.43 3k8bC1 LEU 83 HD13 0.07 0.02 0.02 -0.04 0.93 0.99 3k8bC1 LEU 83 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 3k8bC1 SER 84 H 0.04 0.54 -0.29 -0.55 8.46 8.20 3k8bC1 SER 84 HA 0.02 0.22 0.87 -0.75 4.49 4.84 3k8bC1 SER 84 HB2 -0.01 0.25 0.29 -0.04 3.95 4.44 3k8bC1 SER 84 HB3 -0.03 -0.14 0.01 -0.04 3.93 3.73 3k8bC1 ASP 85 H 0.02 0.33 0.11 -0.55 8.40 8.31 3k8bC1 ASP 85 HA 0.06 0.06 0.45 -0.75 4.63 4.44 3k8bC1 ASP 85 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 3k8bC1 ASP 85 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 3k8bC1 LEU 86 H 0.05 0.26 -0.29 -0.55 8.37 7.85 3k8bC1 LEU 86 HA 0.02 0.04 0.35 -0.75 4.35 4.00 3k8bC1 LEU 86 HB2 -0.00 0.09 0.14 -0.04 1.64 1.83 3k8bC1 LEU 86 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 3k8bC1 LEU 86 HG -0.15 -0.02 -0.16 -0.04 1.64 1.26 3k8bC1 LEU 86 HD13 -0.05 -0.00 0.00 -0.04 0.93 0.85 3k8bC1 LEU 86 HD23 -0.30 0.01 -0.03 -0.04 0.89 0.52 3k8bC1 HIS 87 H 0.18 0.28 -0.23 -0.55 8.41 8.10 3k8bC1 HIS 87 HA 0.04 -0.03 0.29 -0.75 4.63 4.17 3k8bC1 HIS 87 HB2 0.09 0.28 0.30 -0.04 3.26 3.89 3k8bC1 HIS 87 HB3 0.28 0.00 0.05 -0.04 3.20 3.48 3k8bC1 HIS 87 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 3k8bC1 HIS 87 HE1 0.12 -0.06 0.03 -0.04 7.75 7.79 3k8bC1 ALA 88 H 0.12 0.58 -0.22 -0.55 8.40 8.34 3k8bC1 ALA 88 HA 0.14 0.17 0.80 -0.75 4.34 4.70 3k8bC1 ALA 88 HB3 -0.13 0.04 -0.12 -0.04 1.41 1.16 3k8bC1 HIS 89 H 0.20 0.33 0.11 -0.55 8.41 8.50 3k8bC1 HIS 89 HA 0.14 0.17 0.69 -0.75 4.63 4.88 3k8bC1 HIS 89 HB2 0.08 -0.04 0.14 -0.04 3.26 3.41 3k8bC1 HIS 89 HB3 0.05 0.10 0.24 -0.04 3.20 3.55 3k8bC1 HIS 89 HD2 0.02 -0.01 -0.23 -0.04 6.97 6.70 3k8bC1 HIS 89 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 3k8bC1 LYS 90 H 0.13 0.39 0.17 -0.55 8.42 8.56 3k8bC1 LYS 90 HA 0.03 0.09 0.59 -0.75 4.32 4.28 3k8bC1 LYS 90 HB2 0.02 0.09 0.27 -0.04 1.87 2.21 3k8bC1 LYS 90 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 3k8bC1 LYS 90 HG2 0.12 -0.01 -0.01 -0.04 1.46 1.52 3k8bC1 LYS 90 HG3 0.15 0.03 -0.01 -0.04 1.46 1.58 3k8bC1 LYS 90 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.56 3k8bC1 LYS 90 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3k8bC1 LYS 90 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 3k8bC1 LYS 90 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 3k8bC1 LEU 91 H 0.01 0.59 0.11 -0.55 8.37 8.54 3k8bC1 LEU 91 HA -0.01 0.09 0.29 -0.75 4.35 3.96 3k8bC1 LEU 91 HB2 -0.03 0.02 0.01 -0.04 1.64 1.59 3k8bC1 LEU 91 HB3 -0.04 -0.00 0.08 -0.04 1.64 1.64 3k8bC1 LEU 91 HG -0.10 0.16 -0.03 -0.04 1.64 1.63 3k8bC1 LEU 91 HD13 -0.29 -0.02 -0.06 -0.04 0.93 0.53 3k8bC1 LEU 91 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.63 3k8bC1 ARG 92 H 0.08 0.06 -0.77 -0.55 8.46 7.27 3k8bC1 ARG 92 HA 0.17 0.21 0.22 -0.75 4.34 4.19 3k8bC1 ARG 92 HB2 0.04 0.03 -0.38 -0.04 1.90 1.55 3k8bC1 ARG 92 HB3 0.08 -0.12 0.17 -0.04 1.80 1.90 3k8bC1 ARG 92 HG2 -0.03 -0.12 -0.01 -0.04 1.67 1.47 3k8bC1 ARG 92 HG3 0.02 0.09 0.02 -0.04 1.67 1.76 3k8bC1 ARG 92 HD2 -0.04 0.15 -0.28 -0.04 3.22 3.00 3k8bC1 ARG 92 HD3 -0.05 0.00 -0.14 -0.04 3.22 2.99 3k8bC1 VAL 93 H 0.11 0.60 -0.07 -0.55 8.24 8.33 3k8bC1 VAL 93 HA -0.16 0.02 0.64 -0.75 4.13 3.87 3k8bC1 VAL 93 HB 0.14 0.04 0.06 -0.04 2.12 2.33 3k8bC1 VAL 93 HG13 -0.59 0.02 -0.12 -0.04 0.97 0.25 3k8bC1 VAL 93 HG23 -0.21 -0.02 0.01 -0.04 0.95 0.68 3k8bC1 ASP 94 H 0.09 0.13 0.20 -0.55 8.40 8.27 3k8bC1 ASP 94 HA 0.13 0.16 0.51 -0.75 4.63 4.68 3k8bC1 ASP 94 HB2 0.15 0.14 0.17 -0.04 2.71 3.13 3k8bC1 ASP 94 HB3 0.08 -0.11 0.11 -0.04 2.70 2.74 3k8bC1 PRO 95 HA 0.30 0.11 0.53 -0.51 4.44 4.87 3k8bC1 PRO 95 HB2 0.06 -0.01 -0.00 -0.04 2.28 2.28 3k8bC1 PRO 95 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 3k8bC1 PRO 95 HG2 0.08 0.03 0.08 -0.04 2.03 2.18 3k8bC1 PRO 95 HG3 0.04 0.14 0.10 -0.04 2.03 2.28 3k8bC1 PRO 95 HD2 0.11 0.03 0.23 -0.04 3.68 4.00 3k8bC1 PRO 95 HD3 0.17 0.30 0.24 -0.04 3.65 4.31 3k8bC1 VAL 96 H 0.06 0.16 -0.24 -0.55 8.24 7.66 3k8bC1 VAL 96 HA 0.02 0.07 0.27 -0.75 4.13 3.73 3k8bC1 VAL 96 HB -0.01 0.02 0.07 -0.04 2.12 2.17 3k8bC1 VAL 96 HG13 0.03 0.01 0.02 -0.04 0.97 0.98 3k8bC1 VAL 96 HG23 0.02 0.01 -0.06 -0.04 0.95 0.89 3k8bC1 ASN 97 H -0.03 0.32 -0.63 -0.55 8.53 7.64 3k8bC1 ASN 97 HA -0.15 0.07 0.51 -0.75 4.76 4.45 3k8bC1 ASN 97 HB2 -0.36 0.23 -0.02 -0.04 2.88 2.69 3k8bC1 ASN 97 HB3 -0.29 -0.02 -0.06 -0.04 2.79 2.38 3k8bC1 ASN 97 HD21 0.15 0.00 0.01 -0.04 7.03 7.15 3k8bC1 ASN 97 HD22 -0.30 0.11 0.06 -0.04 7.74 7.57 3k8bC1 PHE 98 H 0.10 0.41 -0.07 -0.55 8.34 8.23 3k8bC1 PHE 98 HA -0.08 0.06 0.54 -0.75 4.62 4.38 3k8bC1 PHE 98 HB2 -0.09 0.10 0.11 -0.04 3.15 3.22 3k8bC1 PHE 98 HB3 -0.11 -0.06 0.04 -0.04 3.06 2.89 3k8bC1 PHE 98 HD2 -0.14 -0.04 0.02 -0.04 7.28 7.09 3k8bC1 PHE 98 HE2 -0.29 0.07 -0.14 -0.04 7.38 6.99 3k8bC1 PHE 98 HZ -0.19 0.05 -0.09 -0.04 7.32 7.05 3k8bC1 LYS 99 H 0.07 0.30 -0.18 -0.55 8.42 8.05 3k8bC1 LYS 99 HA 0.03 0.03 0.44 -0.75 4.32 4.06 3k8bC1 LYS 99 HB2 -0.03 0.28 0.08 -0.04 1.87 2.16 3k8bC1 LYS 99 HB3 -0.01 -0.00 -0.05 -0.04 1.79 1.69 3k8bC1 LYS 99 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 3k8bC1 LYS 99 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 3k8bC1 LYS 99 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 3k8bC1 LYS 99 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 3k8bC1 LYS 99 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 3k8bC1 LYS 99 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 3k8bC1 LEU 100 H -0.12 0.25 -0.27 -0.55 8.37 7.68 3k8bC1 LEU 100 HA -0.13 0.01 0.27 -0.75 4.35 3.75 3k8bC1 LEU 100 HB2 -0.29 0.12 0.10 -0.04 1.64 1.54 3k8bC1 LEU 100 HB3 -1.02 0.01 0.00 -0.04 1.64 0.59 3k8bC1 LEU 100 HG -0.26 0.33 0.19 -0.04 1.64 1.86 3k8bC1 LEU 100 HD13 -0.58 -0.01 -0.05 -0.04 0.93 0.24 3k8bC1 LEU 100 HD23 -0.50 -0.03 -0.03 -0.04 0.89 0.29 3k8bC1 LEU 101 H -0.06 0.47 -0.17 -0.55 8.37 8.06 3k8bC1 LEU 101 HA 0.04 0.06 0.63 -0.75 4.35 4.32 3k8bC1 LEU 101 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 3k8bC1 LEU 101 HB3 -0.04 0.06 0.16 -0.04 1.64 1.77 3k8bC1 LEU 101 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 3k8bC1 LEU 101 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3k8bC1 LEU 101 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.79 3k8bC1 GLY 102 H 0.03 0.68 -0.02 -0.55 8.43 8.57 3k8bC1 GLY 102 HA2 0.09 -0.07 0.43 -0.51 4.01 3.95 3k8bC1 GLY 102 HA3 0.06 0.11 0.33 -0.51 4.01 4.00 3k8bC1 GLN 103 H 0.07 0.62 -0.10 -0.55 8.47 8.52 3k8bC1 GLN 103 HA 0.07 -0.03 0.33 -0.75 4.36 3.97 3k8bC1 GLN 103 HB2 0.11 -0.03 0.04 -0.04 2.15 2.24 3k8bC1 GLN 103 HB3 0.18 0.17 0.07 -0.04 2.02 2.39 3k8bC1 GLN 103 HG2 0.21 0.01 -0.06 -0.04 2.40 2.51 3k8bC1 GLN 103 HG3 0.09 0.00 -0.34 -0.04 2.39 2.10 3k8bC1 GLN 103 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 3k8bC1 GLN 103 HE22 0.04 0.02 -0.05 -0.04 7.69 7.65 3k8bC1 CYS 104 H 0.11 0.36 -0.46 -0.55 8.50 7.97 3k8bC1 CYS 104 HA 0.02 -0.00 0.33 -0.75 4.58 4.17 3k8bC1 CYS 104 HB2 0.07 0.10 0.28 -0.04 2.97 3.38 3k8bC1 CYS 104 HB3 0.02 -0.03 0.14 -0.04 2.97 3.05 3k8bC1 PHE 105 H 0.20 0.63 0.11 -0.55 8.34 8.73 3k8bC1 PHE 105 HA -0.04 -0.02 0.51 -0.75 4.62 4.31 3k8bC1 PHE 105 HB2 0.01 -0.01 0.09 -0.04 3.15 3.21 3k8bC1 PHE 105 HB3 0.02 0.10 0.14 -0.04 3.06 3.29 3k8bC1 PHE 105 HD2 0.03 0.03 -0.09 -0.04 7.28 7.21 3k8bC1 PHE 105 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 3k8bC1 PHE 105 HZ -0.64 0.01 -0.09 -0.04 7.32 6.57 3k8bC1 LEU 106 H 0.15 0.64 -0.12 -0.55 8.37 8.49 3k8bC1 LEU 106 HA -0.13 -0.07 0.40 -0.75 4.35 3.80 3k8bC1 LEU 106 HB2 0.00 0.22 0.08 -0.04 1.64 1.90 3k8bC1 LEU 106 HB3 -0.15 -0.01 -0.09 -0.04 1.64 1.35 3k8bC1 LEU 106 HG 0.08 -0.03 -0.05 -0.04 1.64 1.60 3k8bC1 LEU 106 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 3k8bC1 LEU 106 HD23 -0.26 -0.01 -0.01 -0.04 0.89 0.57 3k8bC1 VAL 107 H -0.07 0.50 -0.24 -0.55 8.24 7.88 3k8bC1 VAL 107 HA -0.13 0.01 0.43 -0.75 4.13 3.69 3k8bC1 VAL 107 HB -0.07 0.17 0.17 -0.04 2.12 2.35 3k8bC1 VAL 107 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 3k8bC1 VAL 107 HG23 -0.04 0.04 0.00 -0.04 0.95 0.91 3k8bC1 VAL 108 H -0.22 0.51 -0.11 -0.55 8.24 7.87 3k8bC1 VAL 108 HA -0.24 0.00 0.44 -0.75 4.13 3.58 3k8bC1 VAL 108 HB -0.52 0.23 0.28 -0.04 2.12 2.08 3k8bC1 VAL 108 HG13 -0.58 -0.04 -0.09 -0.04 0.97 0.23 3k8bC1 VAL 108 HG23 -0.10 0.06 0.01 -0.04 0.95 0.87 3k8bC1 VAL 109 H -0.50 0.54 -0.03 -0.55 8.24 7.70 3k8bC1 VAL 109 HA -0.38 -0.03 0.24 -0.75 4.13 3.20 3k8bC1 VAL 109 HB -0.15 -0.01 -0.04 -0.04 2.12 1.88 3k8bC1 VAL 109 HG13 -0.46 -0.01 -0.04 -0.04 0.97 0.42 3k8bC1 VAL 109 HG23 -0.31 0.13 0.07 -0.04 0.95 0.79 3k8bC1 ALA 110 H -0.22 0.45 -0.47 -0.55 8.40 7.60 3k8bC1 ALA 110 HA -0.11 0.05 0.30 -0.75 4.34 3.83 3k8bC1 ALA 110 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 3k8bC1 ILE 111 H -0.34 0.48 -0.50 -0.55 8.25 7.35 3k8bC1 ILE 111 HA -0.25 0.13 0.90 -0.75 4.18 4.21 3k8bC1 ILE 111 HB -0.58 0.20 0.25 -0.04 1.89 1.72 3k8bC1 ILE 111 HG12 -0.21 -0.07 0.06 -0.04 1.49 1.23 3k8bC1 ILE 111 HG13 -0.22 0.16 -0.09 -0.04 1.21 1.02 3k8bC1 ILE 111 HG23 -0.67 -0.04 -0.10 -0.04 0.93 0.08 3k8bC1 ILE 111 HD13 -0.18 -0.04 -0.05 -0.04 0.88 0.56 3k8bC1 HIS 112 H -0.46 0.29 0.07 -0.55 8.41 7.76 3k8bC1 HIS 112 HA -0.25 0.15 0.70 -0.75 4.63 4.47 3k8bC1 HIS 112 HB2 -0.88 0.02 -0.01 -0.04 3.26 2.36 3k8bC1 HIS 112 HB3 -0.41 -0.03 0.11 -0.04 3.20 2.83 3k8bC1 HIS 112 HD2 -0.88 0.06 -0.11 -0.04 6.97 5.99 3k8bC1 HIS 112 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 3k8bC1 HIS 113 H -0.20 0.33 -0.13 -0.55 8.41 7.87 3k8bC1 HIS 113 HA -0.03 0.09 0.63 -0.75 4.63 4.57 3k8bC1 HIS 113 HB2 -0.08 0.10 0.19 -0.04 3.26 3.43 3k8bC1 HIS 113 HB3 -0.03 -0.14 0.14 -0.04 3.20 3.12 3k8bC1 HIS 113 HD2 -0.09 -0.06 -0.09 -0.04 6.97 6.68 3k8bC1 HIS 113 HE1 -0.07 -0.04 0.03 -0.04 7.75 7.62 3k8bC1 PRO 114 HA -0.03 0.14 0.46 -0.51 4.44 4.50 3k8bC1 PRO 114 HB2 -0.02 -0.04 -0.01 -0.04 2.28 2.17 3k8bC1 PRO 114 HB3 -0.04 0.10 0.06 -0.04 2.02 2.10 3k8bC1 PRO 114 HG2 -0.05 0.03 -0.02 -0.04 2.03 1.95 3k8bC1 PRO 114 HG3 -0.09 0.24 -0.16 -0.04 2.03 1.98 3k8bC1 PRO 114 HD2 -0.01 0.02 0.01 -0.04 3.68 3.67 3k8bC1 PRO 114 HD3 -0.07 0.18 -0.44 -0.04 3.65 3.27 3k8bC1 ALA 115 H 0.01 0.17 -0.11 -0.55 8.40 7.93 3k8bC1 ALA 115 HA 0.01 0.07 0.32 -0.75 4.34 3.99 3k8bC1 ALA 115 HB3 0.01 0.01 0.01 -0.04 1.41 1.41 3k8bC1 ALA 116 H 0.04 0.10 -0.66 -0.55 8.40 7.32 3k8bC1 ALA 116 HA 0.00 0.06 0.45 -0.75 4.34 4.09 3k8bC1 ALA 116 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 3k8bC1 LEU 117 H 0.01 0.41 -0.22 -0.55 8.37 8.03 3k8bC1 LEU 117 HA 0.03 -0.01 0.41 -0.75 4.35 4.03 3k8bC1 LEU 117 HB2 -0.03 0.05 -0.04 -0.04 1.64 1.58 3k8bC1 LEU 117 HB3 -0.02 0.06 0.17 -0.04 1.64 1.81 3k8bC1 LEU 117 HG -0.00 -0.03 -0.01 -0.04 1.64 1.55 3k8bC1 LEU 117 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 3k8bC1 LEU 117 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.66 3k8bC1 THR 118 H 0.03 0.42 -0.10 -0.55 8.28 8.08 3k8bC1 THR 118 HA 0.03 0.20 0.39 -0.75 4.39 4.25 3k8bC1 THR 118 HB 0.02 -0.05 0.15 -0.04 4.32 4.41 3k8bC1 THR 118 HG23 0.02 0.06 -0.01 -0.04 1.22 1.25 3k8bC1 PRO 119 HA 0.03 0.12 0.49 -0.51 4.44 4.58 3k8bC1 PRO 119 HB2 0.01 -0.05 0.11 -0.04 2.28 2.31 3k8bC1 PRO 119 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 3k8bC1 PRO 119 HG2 0.01 0.05 0.11 -0.04 2.03 2.15 3k8bC1 PRO 119 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 3k8bC1 PRO 119 HD2 0.02 0.06 0.22 -0.04 3.68 3.95 3k8bC1 PRO 119 HD3 0.03 0.22 0.19 -0.04 3.65 4.05 3k8bC1 GLU 120 H 0.02 0.15 -0.14 -0.55 8.60 8.09 3k8bC1 GLU 120 HA 0.02 0.06 0.33 -0.75 4.29 3.95 3k8bC1 GLU 120 HB2 0.02 0.00 0.07 -0.04 2.09 2.15 3k8bC1 GLU 120 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 3k8bC1 GLU 120 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3k8bC1 GLU 120 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3k8bC1 VAL 121 H 0.06 0.11 -0.31 -0.55 8.24 7.54 3k8bC1 VAL 121 HA 0.07 -0.02 0.37 -0.75 4.13 3.79 3k8bC1 VAL 121 HB 0.06 0.01 0.21 -0.04 2.12 2.35 3k8bC1 VAL 121 HG13 0.06 0.03 -0.20 -0.04 0.97 0.83 3k8bC1 VAL 121 HG23 0.04 0.02 0.11 -0.04 0.95 1.08 3k8bC1 HIS 122 H 0.16 0.84 -0.12 -0.55 8.41 8.74 3k8bC1 HIS 122 HA 0.06 -0.00 0.38 -0.75 4.63 4.31 3k8bC1 HIS 122 HB2 0.02 0.12 -0.00 -0.04 3.26 3.37 3k8bC1 HIS 122 HB3 0.03 0.13 0.15 -0.04 3.20 3.46 3k8bC1 HIS 122 HD2 0.01 0.05 -0.03 -0.04 6.97 6.95 3k8bC1 HIS 122 HE1 0.04 -0.02 -0.07 -0.04 7.75 7.65 3k8bC1 ALA 123 H 0.11 0.54 -0.33 -0.55 8.40 8.18 3k8bC1 ALA 123 HA 0.08 0.02 0.29 -0.75 4.34 3.98 3k8bC1 ALA 123 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 3k8bC1 SER 124 H 0.09 0.47 0.01 -0.55 8.46 8.49 3k8bC1 SER 124 HA 0.08 -0.00 0.57 -0.75 4.49 4.38 3k8bC1 SER 124 HB2 0.08 0.10 0.17 -0.04 3.95 4.26 3k8bC1 SER 124 HB3 0.06 -0.03 0.14 -0.04 3.93 4.07 3k8bC1 LEU 125 H 0.15 0.69 -0.12 -0.55 8.37 8.55 3k8bC1 LEU 125 HA 0.27 -0.05 0.31 -0.75 4.35 4.14 3k8bC1 LEU 125 HB2 0.17 0.25 0.11 -0.04 1.64 2.12 3k8bC1 LEU 125 HB3 0.18 0.09 0.00 -0.04 1.64 1.88 3k8bC1 LEU 125 HG 0.36 -0.02 -0.00 -0.04 1.64 1.93 3k8bC1 LEU 125 HD13 0.12 0.00 -0.09 -0.04 0.93 0.92 3k8bC1 LEU 125 HD23 0.51 -0.03 -0.05 -0.04 0.89 1.29 3k8bC1 ASP 126 H 0.20 0.61 -0.17 -0.55 8.40 8.49 3k8bC1 ASP 126 HA 0.14 -0.01 0.48 -0.75 4.63 4.49 3k8bC1 ASP 126 HB2 0.26 0.11 0.08 -0.04 2.71 3.11 3k8bC1 ASP 126 HB3 0.12 0.12 0.07 -0.04 2.70 2.97 3k8bC1 LYS 127 H 0.12 0.43 -0.24 -0.55 8.42 8.17 3k8bC1 LYS 127 HA 0.05 0.03 0.36 -0.75 4.32 4.01 3k8bC1 LYS 127 HB2 0.09 0.10 0.20 -0.04 1.87 2.21 3k8bC1 LYS 127 HB3 0.05 -0.05 0.01 -0.04 1.79 1.76 3k8bC1 LYS 127 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 3k8bC1 LYS 127 HG3 0.06 0.33 0.15 -0.04 1.46 1.96 3k8bC1 LYS 127 HD2 0.05 -0.09 0.04 -0.04 1.69 1.64 3k8bC1 LYS 127 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 3k8bC1 LYS 127 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3k8bC1 LYS 127 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3k8bC1 PHE 128 H 0.23 0.56 -0.02 -0.55 8.34 8.55 3k8bC1 PHE 128 HA -0.02 0.04 0.41 -0.75 4.62 4.29 3k8bC1 PHE 128 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.10 3k8bC1 PHE 128 HB3 0.04 0.08 0.12 -0.04 3.06 3.26 3k8bC1 PHE 128 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.17 3k8bC1 PHE 128 HE2 -0.21 0.02 -0.17 -0.04 7.38 6.97 3k8bC1 PHE 128 HZ -0.27 0.18 -0.06 -0.04 7.32 7.12 3k8bC1 LEU 129 H 0.09 0.67 -0.06 -0.55 8.37 8.53 3k8bC1 LEU 129 HA -0.44 0.02 0.45 -0.75 4.35 3.62 3k8bC1 LEU 129 HB2 0.04 0.14 0.18 -0.04 1.64 1.97 3k8bC1 LEU 129 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 3k8bC1 LEU 129 HG 0.23 0.13 0.08 -0.04 1.64 2.04 3k8bC1 LEU 129 HD13 0.22 -0.03 -0.02 -0.04 0.93 1.05 3k8bC1 LEU 129 HD23 -0.14 -0.02 0.01 -0.04 0.89 0.70 3k8bC1 CYS 130 H -0.03 0.61 -0.24 -0.55 8.50 8.29 3k8bC1 CYS 130 HA -0.08 -0.05 0.50 -0.75 4.58 4.20 3k8bC1 CYS 130 HB2 0.00 0.03 0.11 -0.04 2.97 3.07 3k8bC1 CYS 130 HB3 -0.01 0.10 0.10 -0.04 2.97 3.12 3k8bC1 ALA 131 H -0.12 0.36 -0.38 -0.55 8.40 7.72 3k8bC1 ALA 131 HA -0.09 0.04 0.74 -0.75 4.34 4.28 3k8bC1 ALA 131 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 3k8bC1 VAL 132 H -0.36 0.45 -0.13 -0.55 8.24 7.64 3k8bC1 VAL 132 HA -0.26 0.05 0.56 -0.75 4.13 3.73 3k8bC1 VAL 132 HB -0.38 0.11 0.23 -0.04 2.12 2.04 3k8bC1 VAL 132 HG13 -0.22 -0.02 -0.08 -0.04 0.97 0.61 3k8bC1 VAL 132 HG23 -0.89 0.10 0.00 -0.04 0.95 0.12 3k8bC1 GLY 133 H -0.21 0.89 0.20 -0.55 8.43 8.76 3k8bC1 GLY 133 HA2 -0.61 0.01 0.38 -0.51 4.01 3.28 3k8bC1 GLY 133 HA3 -0.22 0.02 0.26 -0.51 4.01 3.56 3k8bC1 THR 134 H -0.22 0.27 -0.57 -0.55 8.28 7.21 3k8bC1 THR 134 HA -0.23 0.02 0.31 -0.75 4.39 3.73 3k8bC1 THR 134 HB -0.13 0.16 0.10 -0.04 4.32 4.41 3k8bC1 THR 134 HG23 -0.10 -0.02 -0.13 -0.04 1.22 0.93 3k8bC1 VAL 135 H -0.22 0.35 -0.31 -0.55 8.24 7.50 3k8bC1 VAL 135 HA -0.15 0.02 0.48 -0.75 4.13 3.73 3k8bC1 VAL 135 HB -0.17 0.15 0.17 -0.04 2.12 2.23 3k8bC1 VAL 135 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.58 3k8bC1 VAL 135 HG23 -0.09 -0.01 -0.05 -0.04 0.95 0.76 3k8bC1 LEU 136 H -0.40 0.55 -0.12 -0.55 8.37 7.85 3k8bC1 LEU 136 HA -0.16 0.01 0.38 -0.75 4.35 3.83 3k8bC1 LEU 136 HB2 -0.87 0.04 0.02 -0.04 1.64 0.80 3k8bC1 LEU 136 HB3 -0.24 0.02 0.19 -0.04 1.64 1.57 3k8bC1 LEU 136 HG -0.29 0.20 0.01 -0.04 1.64 1.52 3k8bC1 LEU 136 HD13 -0.26 -0.03 -0.02 -0.04 0.93 0.59 3k8bC1 LEU 136 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.68 3k8bC1 THR 137 H -0.42 0.28 -0.67 -0.55 8.28 6.92 3k8bC1 THR 137 HA -0.30 0.20 0.77 -0.75 4.39 4.30 3k8bC1 THR 137 HB -0.28 -0.07 0.09 -0.04 4.32 4.02 3k8bC1 THR 137 HG23 -0.20 -0.02 -0.04 -0.04 1.22 0.92 3k8bC1 ALA 138 H -0.22 0.39 -0.29 -0.55 8.40 7.73 3k8bC1 ALA 138 HA -0.20 0.06 0.23 -0.75 4.34 3.67 3k8bC1 ALA 138 HB3 -0.11 0.04 0.13 -0.04 1.41 1.44 3k8bC1 LYS 139 H -0.15 0.19 -0.29 -0.55 8.42 7.61 3k8bC1 LYS 139 HA 0.03 0.06 0.29 -0.75 4.32 3.95 3k8bC1 LYS 139 HB2 0.07 0.04 -0.07 -0.04 1.87 1.87 3k8bC1 LYS 139 HB3 0.21 0.06 0.10 -0.04 1.79 2.12 3k8bC1 LYS 139 HG2 0.05 -0.11 -0.19 -0.04 1.46 1.16 3k8bC1 LYS 139 HG3 0.05 0.03 -0.01 -0.04 1.46 1.48 3k8bC1 LYS 139 HD2 -0.00 0.06 -0.36 -0.04 1.69 1.35 3k8bC1 LYS 139 HD3 -0.02 -0.04 -0.19 -0.04 1.68 1.39 3k8bC1 LYS 139 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 3k8bC1 LYS 139 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91 3k8bC1 TYR 140 H -0.09 0.10 -1.04 -0.55 8.29 6.71 3k8bC1 TYR 140 HA 0.02 0.09 0.33 -0.75 4.56 4.25 3k8bC1 TYR 140 HB2 0.00 -0.01 -0.01 -0.04 3.06 3.00 3k8bC1 TYR 140 HB3 0.01 -0.04 0.08 -0.04 2.98 2.99 3k8bC1 TYR 140 HD2 0.02 0.33 -0.46 -0.04 7.15 7.00 3k8bC1 TYR 140 HE2 0.03 0.10 -0.14 -0.04 6.85 6.80 3k8bC1 ARG 141 H -0.04 0.16 0.17 -0.55 8.46 8.20 3k8bC1 ARG 141 HA 0.04 0.18 0.35 -0.75 4.34 4.15 3k8bC1 ARG 141 HB2 -0.03 0.02 0.06 -0.04 1.90 1.91 3k8bC1 ARG 141 HB3 0.02 -0.00 0.00 -0.04 1.80 1.77 3k8bC1 ARG 141 HG2 0.05 -0.01 -0.04 -0.04 1.67 1.63 3k8bC1 ARG 141 HG3 0.13 -0.09 -0.12 -0.04 1.67 1.55 3k8bC1 ARG 141 HD2 -0.07 -0.04 -0.02 -0.04 3.22 3.05 3k8bC1 ARG 141 HD3 -0.27 0.19 0.06 -0.04 3.22 3.16