============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 14 0.840 7.009 -11.937 41.445 -99.200 -91.000 TYR 18 0.840 2.641 -10.079 38.082 -99.200 -91.000 TRP 28 1.040 0.648 -12.752 45.742 -99.200 -91.000 TRP6 28 1.020 1.951 -13.636 43.991 -99.200 -91.000 HIS 32 0.900 -8.120 -19.767 44.093 -99.200 -91.000 TYR 36 0.840 -4.893 -17.566 41.228 -99.200 -91.000 PHE 46 1.000 -15.911 -6.148 33.073 -99.200 -91.000 TYR 49 0.840 -10.059 -7.596 39.710 -99.200 -91.000 PHE 51 1.000 -8.407 -3.597 44.692 -99.200 -91.000 PHE 59 1.000 3.306 -8.959 43.092 -99.200 -91.000 TYR 61 0.840 -4.236 -1.569 46.955 -99.200 -91.000 TYR 68 0.840 -10.973 -15.295 35.635 -99.200 -91.000 TRP 95 1.040 -11.966 2.082 29.309 -99.200 -91.000 TRP6 95 1.020 -13.526 0.330 29.256 -99.200 -91.000 TYR 100 0.840 -4.870 -4.249 26.178 -99.200 -91.000 PHE 105 1.000 -18.855 -6.031 20.487 -99.200 -91.000 PHE 108 1.000 -26.395 -17.673 20.628 -99.200 -91.000 TRP 125 1.040 -0.497 10.593 4.347 -99.200 -91.000 TRP6 125 1.020 -0.396 8.406 5.226 -99.200 -91.000 TYR 130 0.840 -7.027 14.542 18.775 -99.200 -91.000 HIS 132 0.900 -8.037 11.389 12.455 -99.200 -91.000 TYR 137 0.840 -21.816 -6.216 14.493 -99.200 -91.000 PHE 152 1.000 -11.149 -3.875 18.862 -99.200 -91.000 TYR 157 0.840 -2.504 3.723 14.589 -99.200 -91.000 TYR 181 0.840 -18.131 6.520 20.738 -99.200 -91.000 PHE 183 1.000 -12.508 7.697 23.783 -99.200 -91.000 TYR 185 0.840 -3.939 8.810 23.211 -99.200 -91.000 PHE 195 1.000 -17.312 -1.361 33.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6oB1 THR 34 HA 0.01 -0.04 0.21 -0.75 4.39 3.82 3k6oB1 THR 34 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 3k6oB1 THR 34 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 3k6oB1 VAL 35 H 0.01 0.18 0.16 -0.55 8.24 8.04 3k6oB1 VAL 35 HA 0.05 0.19 0.99 -0.75 4.13 4.61 3k6oB1 VAL 35 HB -0.03 0.03 -0.02 -0.04 2.12 2.05 3k6oB1 VAL 35 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3k6oB1 VAL 35 HG23 -0.04 -0.02 -0.18 -0.04 0.95 0.68 3k6oB1 THR 36 H 0.07 0.62 0.33 -0.55 8.28 8.75 3k6oB1 THR 36 HA 0.06 0.21 0.98 -0.75 4.39 4.88 3k6oB1 THR 36 HB 0.46 -0.07 0.10 -0.04 4.32 4.77 3k6oB1 THR 36 HG23 0.21 0.00 -0.22 -0.04 1.22 1.17 3k6oB1 ILE 37 H 0.00 0.26 0.11 -0.55 8.25 8.07 3k6oB1 ILE 37 HA -0.38 0.42 1.01 -0.75 4.18 4.48 3k6oB1 ILE 37 HB 0.00 -0.01 -0.11 -0.04 1.89 1.74 3k6oB1 ILE 37 HG12 -0.06 0.04 -0.23 -0.04 1.49 1.20 3k6oB1 ILE 37 HG13 -0.08 -0.15 -0.68 -0.04 1.21 0.26 3k6oB1 ILE 37 HG23 -0.68 0.01 -0.26 -0.04 0.93 -0.04 3k6oB1 ILE 37 HD13 -0.20 0.01 -0.26 -0.04 0.88 0.38 3k6oB1 ALA 38 H -0.33 0.68 0.17 -0.55 8.40 8.37 3k6oB1 ALA 38 HA 0.30 0.20 0.46 -0.75 4.34 4.55 3k6oB1 ALA 38 HB3 0.30 0.01 -0.13 -0.04 1.41 1.55 3k6oB1 ALA 40 HA 0.11 -0.07 0.28 -0.75 4.34 3.91 3k6oB1 ALA 40 HB3 0.02 -0.06 -0.20 -0.04 1.41 1.13 3k6oB1 THR 41 H 0.06 0.54 0.27 -0.55 8.28 8.61 3k6oB1 THR 41 HA -0.00 0.30 1.04 -0.75 4.39 4.98 3k6oB1 THR 41 HB 0.08 -0.08 0.08 -0.04 4.32 4.36 3k6oB1 THR 41 HG23 0.07 0.06 -0.08 -0.04 1.22 1.22 3k6oB1 VAL 42 H -0.05 0.74 0.22 -0.55 8.24 8.61 3k6oB1 VAL 42 HA -0.13 0.20 0.69 -0.75 4.13 4.14 3k6oB1 VAL 42 HB -0.07 0.03 0.07 -0.04 2.12 2.10 3k6oB1 VAL 42 HG13 -0.11 -0.05 -0.40 -0.04 0.97 0.37 3k6oB1 VAL 42 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.67 3k6oB1 GLU 43 H -0.40 0.63 0.30 -0.55 8.60 8.58 3k6oB1 GLU 43 HA -0.16 0.03 0.67 -0.75 4.29 4.07 3k6oB1 GLU 43 HB2 -0.71 -0.02 -0.12 -0.04 2.09 1.19 3k6oB1 GLU 43 HB3 -0.14 -0.00 0.07 -0.04 1.99 1.88 3k6oB1 GLU 43 HG2 -0.08 0.05 -0.66 -0.04 2.34 1.61 3k6oB1 GLU 43 HG3 0.03 -0.01 -0.14 -0.04 2.34 2.18 3k6oB1 LYS 44 H -0.07 0.29 0.21 -0.55 8.42 8.30 3k6oB1 LYS 44 HA 0.13 0.15 0.72 -0.75 4.32 4.56 3k6oB1 LYS 44 HB2 0.04 -0.04 -0.00 -0.04 1.87 1.82 3k6oB1 LYS 44 HB3 0.11 0.09 -0.02 -0.04 1.79 1.93 3k6oB1 LYS 44 HG2 -0.02 0.10 -0.12 -0.04 1.46 1.38 3k6oB1 LYS 44 HG3 -0.06 -0.16 -0.48 -0.04 1.46 0.71 3k6oB1 LYS 44 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.68 3k6oB1 LYS 44 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 3k6oB1 LYS 44 HE2 0.05 -0.00 -0.13 -0.04 2.99 2.87 3k6oB1 LYS 44 HE3 0.00 0.03 -0.11 -0.04 2.99 2.87 3k6oB1 GLN 45 H 0.50 0.30 0.16 -0.55 8.47 8.89 3k6oB1 GLN 45 HA 0.13 0.19 0.47 -0.75 4.36 4.39 3k6oB1 GLN 45 HB2 0.20 -0.03 0.06 -0.04 2.15 2.34 3k6oB1 GLN 45 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 3k6oB1 GLN 45 HG2 0.18 0.11 0.13 -0.04 2.40 2.78 3k6oB1 GLN 45 HG3 0.50 -0.05 -0.33 -0.04 2.39 2.47 3k6oB1 GLN 45 HE21 0.03 0.00 0.00 -0.04 6.97 6.97 3k6oB1 GLN 45 HE22 0.03 -0.01 0.04 -0.04 7.69 7.72 3k6oB1 PRO 46 HA 0.04 0.16 0.30 -0.51 4.44 4.44 3k6oB1 PRO 46 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 3k6oB1 PRO 46 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 3k6oB1 PRO 46 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 3k6oB1 PRO 46 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 3k6oB1 PRO 46 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 3k6oB1 PRO 46 HD3 0.03 0.17 0.15 -0.04 3.65 3.96 3k6oB1 GLN 47 H -0.19 0.03 -0.24 -0.55 8.47 7.53 3k6oB1 GLN 47 HA -0.09 0.12 0.48 -0.75 4.36 4.11 3k6oB1 GLN 47 HB2 -0.20 0.00 0.10 -0.04 2.15 2.02 3k6oB1 GLN 47 HB3 -0.18 -0.03 0.06 -0.04 2.02 1.83 3k6oB1 GLN 47 HG2 -1.32 0.06 -0.26 -0.04 2.40 0.84 3k6oB1 GLN 47 HG3 -0.47 0.00 -0.06 -0.04 2.39 1.83 3k6oB1 GLN 47 HE21 -0.14 0.00 -0.01 -0.04 6.97 6.78 3k6oB1 GLN 47 HE22 -0.30 0.03 -0.03 -0.04 7.69 7.36 3k6oB1 TYR 48 H -0.07 0.34 -0.31 -0.55 8.29 7.69 3k6oB1 TYR 48 HA 0.10 0.14 0.87 -0.75 4.56 4.92 3k6oB1 TYR 48 HB2 0.38 0.06 0.08 -0.04 3.06 3.53 3k6oB1 TYR 48 HB3 0.47 -0.04 0.12 -0.04 2.98 3.49 3k6oB1 TYR 48 HD2 0.19 -0.02 -0.02 -0.04 7.15 7.26 3k6oB1 TYR 48 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.73 3k6oB1 ASP 49 H 0.43 0.10 0.12 -0.55 8.40 8.50 3k6oB1 ASP 49 HA 0.17 0.28 0.91 -0.75 4.63 5.23 3k6oB1 ASP 49 HB2 0.11 -0.00 0.18 -0.04 2.71 2.95 3k6oB1 ASP 49 HB3 0.14 0.01 -0.02 -0.04 2.70 2.79 3k6oB1 ALA 50 H 0.39 0.23 -0.11 -0.55 8.40 8.36 3k6oB1 ALA 50 HA -0.01 0.16 0.63 -0.75 4.34 4.36 3k6oB1 ALA 50 HB3 -0.14 0.01 -0.03 -0.04 1.41 1.20 3k6oB1 PRO 51 HA 0.03 0.10 0.78 -0.51 4.44 4.84 3k6oB1 PRO 51 HB2 -0.08 0.03 -0.08 -0.04 2.28 2.11 3k6oB1 PRO 51 HB3 -0.07 0.05 -0.01 -0.04 2.02 1.95 3k6oB1 PRO 51 HG2 -0.09 -0.04 -0.02 -0.04 2.03 1.85 3k6oB1 PRO 51 HG3 -0.13 0.16 -0.01 -0.04 2.03 2.01 3k6oB1 PRO 51 HD2 -0.24 -0.01 0.25 -0.04 3.68 3.64 3k6oB1 PRO 51 HD3 -0.10 0.21 0.17 -0.04 3.65 3.89 3k6oB1 TYR 52 H -0.26 0.57 0.38 -0.55 8.29 8.43 3k6oB1 TYR 52 HA -0.24 0.10 0.81 -0.75 4.56 4.47 3k6oB1 TYR 52 HB2 0.10 0.22 0.20 -0.04 3.06 3.54 3k6oB1 TYR 52 HB3 0.02 -0.03 -0.03 -0.04 2.98 2.89 3k6oB1 TYR 52 HD2 0.30 0.09 -0.13 -0.04 7.15 7.36 3k6oB1 TYR 52 HE2 0.29 -0.06 -0.22 -0.04 6.85 6.81 3k6oB1 LEU 53 H 0.17 0.52 0.32 -0.55 8.37 8.83 3k6oB1 LEU 53 HA -0.06 0.27 0.91 -0.75 4.35 4.73 3k6oB1 LEU 53 HB2 -0.15 -0.09 -0.00 -0.04 1.64 1.36 3k6oB1 LEU 53 HB3 -0.14 0.05 -0.15 -0.04 1.64 1.36 3k6oB1 LEU 53 HG -0.17 -0.05 -0.34 -0.04 1.64 1.03 3k6oB1 LEU 53 HD13 -0.27 -0.00 -0.19 -0.04 0.93 0.42 3k6oB1 LEU 53 HD23 -0.14 0.06 -0.28 -0.04 0.89 0.49 3k6oB1 VAL 54 H 0.03 0.77 0.27 -0.55 8.24 8.77 3k6oB1 VAL 54 HA 0.16 0.20 0.93 -0.75 4.13 4.66 3k6oB1 VAL 54 HB 0.09 -0.00 0.11 -0.04 2.12 2.28 3k6oB1 VAL 54 HG13 0.12 0.07 -0.18 -0.04 0.97 0.94 3k6oB1 VAL 54 HG23 0.22 -0.01 -0.20 -0.04 0.95 0.91 3k6oB1 LEU 55 H 0.11 0.64 0.14 -0.55 8.37 8.71 3k6oB1 LEU 55 HA 0.12 0.17 0.57 -0.75 4.35 4.46 3k6oB1 LEU 55 HB2 0.13 -0.07 0.07 -0.04 1.64 1.74 3k6oB1 LEU 55 HB3 0.15 -0.10 0.12 -0.04 1.64 1.77 3k6oB1 LEU 55 HG 0.09 0.04 -0.10 -0.04 1.64 1.63 3k6oB1 LEU 55 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.04 3k6oB1 LEU 55 HD23 0.11 0.02 -0.12 -0.04 0.89 0.86 3k6oB1 ASP 56 H 0.18 0.21 0.17 -0.55 8.40 8.41 3k6oB1 ASP 56 HA 0.15 0.14 0.43 -0.75 4.63 4.60 3k6oB1 ASP 56 HB2 0.23 0.04 0.13 -0.04 2.71 3.07 3k6oB1 ASP 56 HB3 0.19 -0.07 0.14 -0.04 2.70 2.92 3k6oB1 ASN 57 H 0.12 0.03 -0.29 -0.55 8.53 7.84 3k6oB1 ASN 57 HA 0.08 0.22 0.80 -0.75 4.76 5.10 3k6oB1 ASN 57 HB2 0.07 0.06 0.16 -0.04 2.88 3.12 3k6oB1 ASN 57 HB3 0.09 0.03 0.06 -0.04 2.79 2.93 3k6oB1 ASN 57 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.03 3k6oB1 ASN 57 HD22 0.06 0.07 0.00 -0.04 7.74 7.83 3k6oB1 GLY 58 H 0.09 0.42 -0.60 -0.55 8.43 7.80 3k6oB1 GLY 58 HA2 0.07 0.06 0.22 -0.51 4.01 3.86 3k6oB1 GLY 58 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 3k6oB1 GLU 59 H 0.10 -0.00 -0.42 -0.55 8.60 7.73 3k6oB1 GLU 59 HA 0.08 0.12 0.63 -0.75 4.29 4.37 3k6oB1 GLU 59 HB2 0.17 -0.07 0.00 -0.04 2.09 2.15 3k6oB1 GLU 59 HB3 0.20 -0.01 -0.04 -0.04 1.99 2.10 3k6oB1 GLU 59 HG2 0.08 0.04 -0.02 -0.04 2.34 2.40 3k6oB1 GLU 59 HG3 0.09 0.05 -0.08 -0.04 2.34 2.36 3k6oB1 LYS 60 H 0.10 0.12 0.32 -0.55 8.42 8.40 3k6oB1 LYS 60 HA 0.24 0.32 0.89 -0.75 4.32 5.01 3k6oB1 LYS 60 HB2 -0.02 -0.00 0.24 -0.04 1.87 2.05 3k6oB1 LYS 60 HB3 0.19 0.03 0.00 -0.04 1.79 1.96 3k6oB1 LYS 60 HG2 0.21 0.02 -0.07 -0.04 1.46 1.58 3k6oB1 LYS 60 HG3 0.05 0.08 0.06 -0.04 1.46 1.62 3k6oB1 LYS 60 HD2 -0.34 0.07 -0.02 -0.04 1.69 1.36 3k6oB1 LYS 60 HD3 -0.13 -0.04 -0.07 -0.04 1.68 1.40 3k6oB1 LYS 60 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 3k6oB1 LYS 60 HE3 -0.02 0.04 0.05 -0.04 2.99 3.01 3k6oB1 LEU 61 H 0.23 0.83 0.39 -0.55 8.37 9.27 3k6oB1 LEU 61 HA 0.20 0.20 0.91 -0.75 4.35 4.90 3k6oB1 LEU 61 HB2 -0.10 -0.04 0.03 -0.04 1.64 1.49 3k6oB1 LEU 61 HB3 -0.12 0.01 -0.12 -0.04 1.64 1.37 3k6oB1 LEU 61 HG 0.06 0.05 -0.23 -0.04 1.64 1.47 3k6oB1 LEU 61 HD13 -0.39 -0.00 -0.20 -0.04 0.93 0.30 3k6oB1 LEU 61 HD23 0.33 -0.00 -0.29 -0.04 0.89 0.88 3k6oB1 TRP 62 H 0.13 0.68 0.38 -0.55 7.97 8.61 3k6oB1 TRP 62 HA -0.45 0.15 0.84 -0.75 4.62 4.40 3k6oB1 TRP 62 HB2 -1.16 -0.00 0.02 -0.04 3.23 2.04 3k6oB1 TRP 62 HB3 -0.31 -0.03 0.13 -0.04 3.23 2.98 3k6oB1 TRP 62 HD1 -0.17 -0.08 -0.27 -0.04 7.22 6.66 3k6oB1 TRP 62 HE1 -0.10 0.01 -0.08 -0.04 10.20 9.99 3k6oB1 TRP 62 HE3 -1.64 -0.02 -0.04 -0.04 7.59 5.84 3k6oB1 TRP 62 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.32 3k6oB1 TRP 62 HZ3 -0.25 0.02 -0.04 -0.04 7.13 6.81 3k6oB1 TRP 62 HH2 0.03 -0.19 0.02 -0.04 7.19 7.01 3k6oB1 VAL 63 H -1.18 0.26 0.12 -0.55 8.24 6.90 3k6oB1 VAL 63 HA -0.39 0.09 0.64 -0.75 4.13 3.72 3k6oB1 VAL 63 HB -0.89 0.05 0.15 -0.04 2.12 1.39 3k6oB1 VAL 63 HG13 -0.82 -0.02 -0.14 -0.04 0.97 -0.05 3k6oB1 VAL 63 HG23 -0.54 0.01 -0.09 -0.04 0.95 0.29 3k6oB1 VAL 64 H -0.15 0.45 0.37 -0.55 8.24 8.36 3k6oB1 VAL 64 HA 0.01 0.18 0.89 -0.75 4.13 4.45 3k6oB1 VAL 64 HB 0.07 -0.01 0.04 -0.04 2.12 2.18 3k6oB1 VAL 64 HG13 0.25 0.00 -0.12 -0.04 0.97 1.07 3k6oB1 VAL 64 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 3k6oB1 GLN 65 H -0.10 0.38 0.35 -0.55 8.47 8.56 3k6oB1 GLN 65 HA 0.05 0.19 0.51 -0.75 4.36 4.35 3k6oB1 GLN 65 HB2 -0.03 -0.09 0.06 -0.04 2.15 2.05 3k6oB1 GLN 65 HB3 -0.03 0.02 0.03 -0.04 2.02 2.01 3k6oB1 GLN 65 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 3k6oB1 GLN 65 HG3 0.01 0.01 -0.54 -0.04 2.39 1.83 3k6oB1 GLN 65 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3k6oB1 GLN 65 HE22 0.02 0.03 -0.07 -0.04 7.69 7.62 3k6oB1 HIS 66 H -0.05 0.31 0.12 -0.55 8.41 8.25 3k6oB1 HIS 66 HA -0.10 0.13 0.79 -0.75 4.63 4.70 3k6oB1 HIS 66 HB2 -0.02 0.19 0.07 -0.04 3.26 3.47 3k6oB1 HIS 66 HB3 -0.33 -0.01 -0.18 -0.04 3.20 2.64 3k6oB1 HIS 66 HD2 0.04 -0.04 -0.13 -0.04 6.97 6.80 3k6oB1 HIS 66 HE1 0.09 -0.04 -0.11 -0.04 7.75 7.64 3k6oB1 ILE 67 H -0.00 0.63 0.26 -0.55 8.25 8.59 3k6oB1 ILE 67 HA -0.11 0.08 0.79 -0.75 4.18 4.19 3k6oB1 ILE 67 HB -0.03 0.26 0.20 -0.04 1.89 2.29 3k6oB1 ILE 67 HG12 -0.06 -0.02 -0.04 -0.04 1.49 1.34 3k6oB1 ILE 67 HG13 -0.04 -0.06 -0.07 -0.04 1.21 1.00 3k6oB1 ILE 67 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.89 3k6oB1 ILE 67 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.81 3k6oB1 VAL 68 H 0.12 0.16 0.01 -0.55 8.24 7.98 3k6oB1 VAL 68 HA 0.05 0.23 0.93 -0.75 4.13 4.58 3k6oB1 VAL 68 HB -0.03 0.07 0.03 -0.04 2.12 2.16 3k6oB1 VAL 68 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 3k6oB1 VAL 68 HG23 0.12 -0.02 -0.27 -0.04 0.95 0.74 3k6oB1 PRO 69 HA 0.20 -0.04 0.42 -0.51 4.44 4.51 3k6oB1 PRO 69 HB2 0.08 0.05 0.02 -0.04 2.28 2.39 3k6oB1 PRO 69 HB3 0.05 -0.03 0.05 -0.04 2.02 2.05 3k6oB1 PRO 69 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 3k6oB1 PRO 69 HG3 0.06 0.04 0.05 -0.04 2.03 2.15 3k6oB1 PRO 69 HD2 0.02 0.13 0.19 -0.04 3.68 3.98 3k6oB1 PRO 69 HD3 0.05 0.19 0.17 -0.04 3.65 4.02 3k6oB1 TYR 70 H -0.02 -0.06 0.23 -0.55 8.29 7.89 3k6oB1 TYR 70 HA 0.03 0.17 0.54 -0.75 4.56 4.55 3k6oB1 TYR 70 HB2 -0.15 0.02 0.02 -0.04 3.06 2.91 3k6oB1 TYR 70 HB3 0.00 0.13 -0.26 -0.04 2.98 2.81 3k6oB1 TYR 70 HD2 -0.40 0.02 -0.09 -0.04 7.15 6.65 3k6oB1 TYR 70 HE2 -0.69 0.10 -0.05 -0.04 6.85 6.16 3k6oB1 ARG 71 H -0.58 0.01 0.17 -0.55 8.46 7.50 3k6oB1 ARG 71 HA -0.76 0.17 0.27 -0.75 4.34 3.27 3k6oB1 ARG 71 HB2 -0.30 -0.05 0.10 -0.04 1.90 1.60 3k6oB1 ARG 71 HB3 -0.28 0.08 0.09 -0.04 1.80 1.65 3k6oB1 ARG 71 HG2 -0.79 0.08 0.09 -0.04 1.67 1.02 3k6oB1 ARG 71 HG3 -0.87 -0.09 0.11 -0.04 1.67 0.77 3k6oB1 ARG 71 HD2 -0.18 -0.03 0.04 -0.04 3.22 3.01 3k6oB1 ARG 71 HD3 -0.19 0.06 0.06 -0.04 3.22 3.12 3k6oB1 ASP 72 H -0.14 -0.02 -0.44 -0.55 8.40 7.25 3k6oB1 ASP 72 HA -0.08 0.27 0.85 -0.75 4.63 4.92 3k6oB1 ASP 72 HB2 -0.05 0.00 -0.01 -0.04 2.71 2.61 3k6oB1 ASP 72 HB3 -0.03 0.02 0.08 -0.04 2.70 2.72 3k6oB1 LEU 73 H -0.10 0.41 -0.22 -0.55 8.37 7.92 3k6oB1 LEU 73 HA -0.03 0.01 0.41 -0.75 4.35 3.98 3k6oB1 LEU 73 HB2 -0.08 0.09 0.02 -0.04 1.64 1.64 3k6oB1 LEU 73 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.47 3k6oB1 LEU 73 HG -0.01 -0.10 -0.01 -0.04 1.64 1.47 3k6oB1 LEU 73 HD13 -0.28 0.01 -0.06 -0.04 0.93 0.56 3k6oB1 LEU 73 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 3k6oB1 LYS 74 H -0.04 0.13 0.16 -0.55 8.42 8.12 3k6oB1 LYS 74 HA -0.03 0.15 0.77 -0.75 4.32 4.46 3k6oB1 LYS 74 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.81 3k6oB1 LYS 74 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 3k6oB1 LYS 74 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 3k6oB1 LYS 74 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 3k6oB1 LYS 74 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.53 3k6oB1 LYS 74 HD3 -0.03 0.16 -0.44 -0.04 1.68 1.33 3k6oB1 LYS 74 HE2 -0.02 0.07 -0.01 -0.04 2.99 2.98 3k6oB1 LYS 74 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 3k6oB1 ALA 75 H -0.03 0.11 0.06 -0.55 8.40 7.99 3k6oB1 ALA 75 HA -0.06 0.13 0.13 -0.75 4.34 3.78 3k6oB1 ALA 75 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 3k6oB1 GLY 76 H -0.03 0.74 0.33 -0.55 8.43 8.93 3k6oB1 GLY 76 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 3k6oB1 GLY 76 HA3 0.02 0.07 0.61 -0.51 4.01 4.20 3k6oB1 GLU 77 H -0.03 0.46 -0.18 -0.55 8.60 8.31 3k6oB1 GLU 77 HA -0.02 0.06 0.56 -0.75 4.29 4.14 3k6oB1 GLU 77 HB2 -0.04 0.02 0.14 -0.04 2.09 2.16 3k6oB1 GLU 77 HB3 -0.03 0.03 0.02 -0.04 1.99 1.98 3k6oB1 GLU 77 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 3k6oB1 GLU 77 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 3k6oB1 ARG 78 H -0.05 0.21 0.29 -0.55 8.46 8.35 3k6oB1 ARG 78 HA -0.06 0.22 1.05 -0.75 4.34 4.80 3k6oB1 ARG 78 HB2 -0.18 -0.03 0.05 -0.04 1.90 1.69 3k6oB1 ARG 78 HB3 -0.13 0.23 0.19 -0.04 1.80 2.04 3k6oB1 ARG 78 HG2 -0.26 -0.01 -0.12 -0.04 1.67 1.24 3k6oB1 ARG 78 HG3 -0.12 0.19 -0.03 -0.04 1.67 1.67 3k6oB1 ARG 78 HD2 -0.27 0.01 -0.06 -0.04 3.22 2.86 3k6oB1 ARG 78 HD3 -0.84 -0.06 -0.07 -0.04 3.22 2.22 3k6oB1 ILE 79 H 0.01 0.79 0.32 -0.55 8.25 8.81 3k6oB1 ILE 79 HA 0.09 0.15 0.96 -0.75 4.18 4.63 3k6oB1 ILE 79 HB 0.10 -0.00 -0.09 -0.04 1.89 1.85 3k6oB1 ILE 79 HG12 0.00 0.07 -0.09 -0.04 1.49 1.44 3k6oB1 ILE 79 HG13 0.13 0.04 -0.34 -0.04 1.21 1.00 3k6oB1 ILE 79 HG23 -0.19 -0.02 -0.35 -0.04 0.93 0.33 3k6oB1 ILE 79 HD13 -0.14 -0.04 -0.19 -0.04 0.88 0.47 3k6oB1 PHE 80 H 0.23 0.60 0.17 -0.55 8.34 8.79 3k6oB1 PHE 80 HA 0.02 0.16 0.61 -0.75 4.62 4.66 3k6oB1 PHE 80 HB2 -0.04 0.07 -0.12 -0.04 3.15 3.02 3k6oB1 PHE 80 HB3 -0.04 -0.04 0.10 -0.04 3.06 3.04 3k6oB1 PHE 80 HD2 -0.08 0.02 -0.08 -0.04 7.28 7.10 3k6oB1 PHE 80 HE2 -0.42 -0.01 -0.34 -0.04 7.38 6.57 3k6oB1 PHE 80 HZ -1.07 -0.06 -0.21 -0.04 7.32 5.95 3k6oB1 GLY 81 H -0.16 0.74 0.18 -0.55 8.43 8.65 3k6oB1 GLY 81 HA2 -0.14 0.11 0.87 -0.51 4.01 4.34 3k6oB1 GLY 81 HA3 -0.19 0.01 0.23 -0.51 4.01 3.56 3k6oB1 ASN 82 H -0.35 0.73 0.31 -0.55 8.53 8.68 3k6oB1 ASN 82 HA -0.50 0.30 0.90 -0.75 4.76 4.70 3k6oB1 ASN 82 HB2 -0.25 0.01 -0.11 -0.04 2.88 2.50 3k6oB1 ASN 82 HB3 -0.18 -0.08 0.14 -0.04 2.79 2.62 3k6oB1 ASN 82 HD21 -0.08 -0.01 -0.11 -0.04 7.03 6.79 3k6oB1 ASN 82 HD22 -0.12 0.01 -0.11 -0.04 7.74 7.48 3k6oB1 TYR 83 H -0.37 0.72 0.33 -0.55 8.29 8.42 3k6oB1 TYR 83 HA -0.17 0.24 1.07 -0.75 4.56 4.95 3k6oB1 TYR 83 HB2 -0.36 -0.05 -0.04 -0.04 3.06 2.57 3k6oB1 TYR 83 HB3 -0.46 0.00 -0.07 -0.04 2.98 2.41 3k6oB1 TYR 83 HD2 -0.05 -0.00 -0.19 -0.04 7.15 6.87 3k6oB1 TYR 83 HE2 -0.02 -0.00 -0.17 -0.04 6.85 6.61 3k6oB1 SER 84 H -0.07 0.54 0.34 -0.55 8.46 8.72 3k6oB1 SER 84 HA 0.04 0.22 0.90 -0.75 4.49 4.89 3k6oB1 SER 84 HB2 -0.03 -0.12 0.12 -0.04 3.95 3.88 3k6oB1 SER 84 HB3 0.01 0.13 0.04 -0.04 3.93 4.07 3k6oB1 PHE 85 H 0.26 0.26 0.05 -0.55 8.34 8.36 3k6oB1 PHE 85 HA -0.03 0.05 0.69 -0.75 4.62 4.58 3k6oB1 PHE 85 HB2 -0.14 0.05 0.13 -0.04 3.15 3.16 3k6oB1 PHE 85 HB3 -0.28 0.01 -0.04 -0.04 3.06 2.72 3k6oB1 PHE 85 HD2 -0.37 0.03 -0.09 -0.04 7.28 6.81 3k6oB1 PHE 85 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.19 3k6oB1 PHE 85 HZ -0.02 -0.00 -0.14 -0.04 7.32 7.12 3k6oB1 LEU 86 H 0.07 0.47 0.41 -0.55 8.37 8.77 3k6oB1 LEU 86 HA 0.07 0.11 0.55 -0.75 4.35 4.32 3k6oB1 LEU 86 HB2 0.06 0.07 0.03 -0.04 1.64 1.76 3k6oB1 LEU 86 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.60 3k6oB1 LEU 86 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 3k6oB1 LEU 86 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 3k6oB1 LEU 86 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 3k6oB1 GLU 87 H 0.20 0.34 0.26 -0.55 8.60 8.85 3k6oB1 GLU 87 HA 0.16 0.06 0.39 -0.75 4.29 4.15 3k6oB1 GLU 87 HB2 0.08 -0.07 0.21 -0.04 2.09 2.27 3k6oB1 GLU 87 HB3 0.08 0.17 -0.24 -0.04 1.99 1.96 3k6oB1 GLU 87 HG2 0.10 -0.09 -0.28 -0.04 2.34 2.03 3k6oB1 GLU 87 HG3 0.06 0.12 -0.03 -0.04 2.34 2.46 3k6oB1 ALA 88 H 0.09 0.09 0.18 -0.55 8.40 8.22 3k6oB1 ALA 88 HA -0.11 0.19 0.65 -0.75 4.34 4.32 3k6oB1 ALA 88 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.46 3k6oB1 GLY 89 H -0.09 0.46 -0.02 -0.55 8.43 8.23 3k6oB1 GLY 89 HA2 0.05 0.08 0.42 -0.51 4.01 4.05 3k6oB1 GLY 89 HA3 0.07 0.04 0.07 -0.51 4.01 3.68 3k6oB1 GLU 90 H 0.07 0.40 0.23 -0.55 8.60 8.76 3k6oB1 GLU 90 HA -0.03 0.08 0.65 -0.75 4.29 4.23 3k6oB1 GLU 90 HB2 -0.05 -0.04 0.02 -0.04 2.09 1.98 3k6oB1 GLU 90 HB3 -0.03 0.16 -0.27 -0.04 1.99 1.81 3k6oB1 GLU 90 HG2 -0.08 -0.01 -0.28 -0.04 2.34 1.93 3k6oB1 GLU 90 HG3 -0.14 0.03 -0.14 -0.04 2.34 2.05 3k6oB1 SER 91 H -0.04 0.18 0.13 -0.55 8.46 8.18 3k6oB1 SER 91 HA -0.06 0.05 0.32 -0.75 4.49 4.05 3k6oB1 SER 91 HB2 -0.04 -0.01 -0.11 -0.04 3.95 3.75 3k6oB1 SER 91 HB3 0.01 0.12 -0.25 -0.04 3.93 3.77 3k6oB1 GLY 92 H -0.11 0.04 -0.32 -0.55 8.43 7.49 3k6oB1 GLY 92 HA2 -0.17 -0.01 0.24 -0.51 4.01 3.57 3k6oB1 GLY 92 HA3 -0.32 0.17 0.68 -0.51 4.01 4.02 3k6oB1 PHE 93 H -0.11 0.61 -0.22 -0.55 8.34 8.07 3k6oB1 PHE 93 HA -0.06 0.13 0.77 -0.75 4.62 4.72 3k6oB1 PHE 93 HB2 -0.08 -0.07 0.14 -0.04 3.15 3.11 3k6oB1 PHE 93 HB3 0.05 0.04 -0.04 -0.04 3.06 3.07 3k6oB1 PHE 93 HD2 -0.22 0.04 -0.24 -0.04 7.28 6.82 3k6oB1 PHE 93 HE2 -1.09 -0.01 -0.11 -0.04 7.38 6.13 3k6oB1 PHE 93 HZ -1.50 -0.03 -0.08 -0.04 7.32 5.67 3k6oB1 ALA 94 H 0.08 0.28 0.29 -0.55 8.40 8.51 3k6oB1 ALA 94 HA -0.15 0.02 0.36 -0.75 4.34 3.82 3k6oB1 ALA 94 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 3k6oB1 TYR 95 H 0.23 0.32 0.06 -0.55 8.29 8.34 3k6oB1 TYR 95 HA 0.13 0.20 0.88 -0.75 4.56 5.01 3k6oB1 TYR 95 HB2 0.27 -0.07 -0.09 -0.04 3.06 3.13 3k6oB1 TYR 95 HB3 0.24 0.09 -0.01 -0.04 2.98 3.27 3k6oB1 TYR 95 HD2 0.21 0.02 -0.23 -0.04 7.15 7.11 3k6oB1 TYR 95 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.69 3k6oB1 ASN 96 H 0.21 0.56 0.14 -0.55 8.53 8.89 3k6oB1 ASN 96 HA 0.12 0.26 0.96 -0.75 4.76 5.35 3k6oB1 ASN 96 HB2 0.11 -0.01 0.07 -0.04 2.88 3.01 3k6oB1 ASN 96 HB3 0.11 -0.00 0.02 -0.04 2.79 2.87 3k6oB1 ASN 96 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.96 3k6oB1 ASN 96 HD22 0.07 0.00 -0.07 -0.04 7.74 7.71 3k6oB1 ILE 97 H -0.08 0.67 0.36 -0.55 8.25 8.64 3k6oB1 ILE 97 HA -0.12 0.18 1.23 -0.75 4.18 4.72 3k6oB1 ILE 97 HB -0.35 0.11 -0.05 -0.04 1.89 1.56 3k6oB1 ILE 97 HG12 -0.25 0.03 -0.27 -0.04 1.49 0.95 3k6oB1 ILE 97 HG13 -0.23 -0.06 -0.56 -0.04 1.21 0.32 3k6oB1 ILE 97 HG23 -0.44 -0.01 -0.35 -0.04 0.93 0.08 3k6oB1 ILE 97 HD13 -0.37 0.01 -0.25 -0.04 0.88 0.23 3k6oB1 ARG 98 H -0.10 0.60 0.37 -0.55 8.46 8.77 3k6oB1 ARG 98 HA -0.09 0.25 0.96 -0.75 4.34 4.71 3k6oB1 ARG 98 HB2 -0.04 0.01 0.05 -0.04 1.90 1.89 3k6oB1 ARG 98 HB3 -0.05 -0.05 0.13 -0.04 1.80 1.80 3k6oB1 ARG 98 HG2 -0.04 -0.03 -0.56 -0.04 1.67 1.00 3k6oB1 ARG 98 HG3 -0.04 -0.03 -0.41 -0.04 1.67 1.15 3k6oB1 ARG 98 HD2 -0.04 0.03 -0.19 -0.04 3.22 2.98 3k6oB1 ARG 98 HD3 -0.03 0.00 -0.13 -0.04 3.22 3.02 3k6oB1 LEU 99 H -0.10 0.73 0.28 -0.55 8.37 8.72 3k6oB1 LEU 99 HA 0.05 0.17 0.91 -0.75 4.35 4.72 3k6oB1 LEU 99 HB2 -0.18 -0.00 0.02 -0.04 1.64 1.43 3k6oB1 LEU 99 HB3 -0.10 -0.03 0.24 -0.04 1.64 1.71 3k6oB1 LEU 99 HG 0.16 -0.05 -0.26 -0.04 1.64 1.45 3k6oB1 LEU 99 HD13 0.18 0.03 -0.09 -0.04 0.93 1.01 3k6oB1 LEU 99 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 3k6oB1 ASN 100 H -0.03 0.67 0.30 -0.55 8.53 8.93 3k6oB1 ASN 100 HA -0.03 -0.02 0.51 -0.75 4.76 4.47 3k6oB1 ASN 100 HB2 -0.08 0.07 0.02 -0.04 2.88 2.84 3k6oB1 ASN 100 HB3 -0.05 -0.02 -0.02 -0.04 2.79 2.66 3k6oB1 ASN 100 HD21 -0.04 -0.02 -0.25 -0.04 7.03 6.68 3k6oB1 ASN 100 HD22 -0.07 0.00 -0.37 -0.04 7.74 7.26 3k6oB1 ASP 101 H -0.02 0.38 0.17 -0.55 8.40 8.39 3k6oB1 ASP 101 HA -0.06 0.11 0.58 -0.75 4.63 4.50 3k6oB1 ASP 101 HB2 -0.07 0.06 -0.46 -0.04 2.71 2.19 3k6oB1 ASP 101 HB3 -0.11 -0.07 -0.17 -0.04 2.70 2.31 3k6oB1 TYR 102 H -0.30 0.34 0.18 -0.55 8.29 7.96 3k6oB1 TYR 102 HA -0.11 0.15 0.30 -0.75 4.56 4.14 3k6oB1 TYR 102 HB2 0.00 0.09 -0.08 -0.04 3.06 3.03 3k6oB1 TYR 102 HB3 -0.02 0.00 0.10 -0.04 2.98 3.02 3k6oB1 TYR 102 HD2 0.02 -0.01 -0.50 -0.04 7.15 6.62 3k6oB1 TYR 102 HE2 0.04 0.07 -0.18 -0.04 6.85 6.74 3k6oB1 THR 103 H 0.16 0.59 0.26 -0.55 8.28 8.74 3k6oB1 THR 103 HA -0.03 0.11 0.65 -0.75 4.39 4.37 3k6oB1 THR 103 HB 0.01 -0.01 -0.05 -0.04 4.32 4.23 3k6oB1 THR 103 HG23 0.14 0.03 -0.09 -0.04 1.22 1.26 3k6oB1 LEU 104 H 0.08 0.10 0.11 -0.55 8.37 8.12 3k6oB1 LEU 104 HA 0.12 0.14 0.74 -0.75 4.35 4.60 3k6oB1 LEU 104 HB2 0.05 -0.02 0.12 -0.04 1.64 1.75 3k6oB1 LEU 104 HB3 0.04 0.05 -0.01 -0.04 1.64 1.67 3k6oB1 LEU 104 HG 0.18 -0.06 -0.01 -0.04 1.64 1.72 3k6oB1 LEU 104 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 3k6oB1 LEU 104 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 3k6oB1 VAL 105 H 0.01 0.72 0.24 -0.55 8.24 8.66 3k6oB1 VAL 105 HA -0.04 0.24 0.91 -0.75 4.13 4.48 3k6oB1 VAL 105 HB -0.08 -0.09 -0.16 -0.04 2.12 1.75 3k6oB1 VAL 105 HG13 -0.17 0.07 -0.20 -0.04 0.97 0.63 3k6oB1 VAL 105 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.58 3k6oB1 PRO 106 HA -0.06 -0.02 0.54 -0.51 4.44 4.40 3k6oB1 PRO 106 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.14 3k6oB1 PRO 106 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 3k6oB1 PRO 106 HG2 -0.06 0.07 0.14 -0.04 2.03 2.14 3k6oB1 PRO 106 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 3k6oB1 PRO 106 HD2 -0.06 0.16 0.28 -0.04 3.68 4.01 3k6oB1 PRO 106 HD3 -0.03 0.16 0.09 -0.04 3.65 3.82 3k6oB1 VAL 107 H -0.07 0.13 0.28 -0.55 8.24 8.03 3k6oB1 VAL 107 HA -0.17 0.38 1.00 -0.75 4.13 4.59 3k6oB1 VAL 107 HB -0.02 -0.08 0.22 -0.04 2.12 2.20 3k6oB1 VAL 107 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 3k6oB1 VAL 107 HG23 -0.14 0.05 0.04 -0.04 0.95 0.86 3k6oB1 GLN 108 H -0.15 0.63 0.38 -0.55 8.47 8.79 3k6oB1 GLN 108 HA 0.01 0.12 0.97 -0.75 4.36 4.70 3k6oB1 GLN 108 HB2 -0.25 0.03 0.01 -0.04 2.15 1.89 3k6oB1 GLN 108 HB3 0.15 0.10 0.01 -0.04 2.02 2.25 3k6oB1 GLN 108 HG2 0.01 -0.04 0.07 -0.04 2.40 2.40 3k6oB1 GLN 108 HG3 -0.09 -0.02 -0.23 -0.04 2.39 2.01 3k6oB1 GLN 108 HE21 0.04 0.02 0.07 -0.04 6.97 7.05 3k6oB1 GLN 108 HE22 -0.05 -0.04 -0.04 -0.04 7.69 7.52 3k6oB1 LYS 109 H 0.07 0.13 0.19 -0.55 8.42 8.26 3k6oB1 LYS 109 HA 0.11 0.05 0.80 -0.75 4.32 4.52 3k6oB1 LYS 109 HB2 0.06 0.01 0.05 -0.04 1.87 1.96 3k6oB1 LYS 109 HB3 0.06 0.05 0.14 -0.04 1.79 2.01 3k6oB1 LYS 109 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 3k6oB1 LYS 109 HG3 0.05 -0.02 0.08 -0.04 1.46 1.53 3k6oB1 LYS 109 HD2 0.04 0.02 0.05 -0.04 1.69 1.76 3k6oB1 LYS 109 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 3k6oB1 LYS 109 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 3k6oB1 LYS 109 HE3 0.03 0.01 0.03 -0.04 2.99 3.03 3k6oB1 ILE 110 H 0.10 0.16 0.20 -0.55 8.25 8.16 3k6oB1 ILE 110 HA 0.01 0.25 0.71 -0.75 4.18 4.39 3k6oB1 ILE 110 HB 0.09 -0.08 0.12 -0.04 1.89 1.98 3k6oB1 ILE 110 HG12 -0.07 0.01 -0.08 -0.04 1.49 1.31 3k6oB1 ILE 110 HG13 0.08 0.04 -0.02 -0.04 1.21 1.26 3k6oB1 ILE 110 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3k6oB1 ILE 110 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 3k6oB1 ILE 111 H -0.02 0.47 0.36 -0.55 8.25 8.52 3k6oB1 ILE 111 HA 0.03 0.14 0.85 -0.75 4.18 4.44 3k6oB1 ILE 111 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 3k6oB1 ILE 111 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.44 3k6oB1 ILE 111 HG13 -0.01 -0.05 -0.32 -0.04 1.21 0.78 3k6oB1 ILE 111 HG23 0.03 0.04 -0.15 -0.04 0.93 0.81 3k6oB1 ILE 111 HD13 0.00 0.01 -0.07 -0.04 0.88 0.77 3k6oB1 GLY 112 H 0.02 0.13 0.17 -0.55 8.43 8.20 3k6oB1 GLY 112 HA2 0.01 0.16 0.82 -0.51 4.01 4.49 3k6oB1 GLY 112 HA3 0.02 -0.01 0.34 -0.51 4.01 3.86 3k6oB1 LEU 113 H -0.01 0.83 0.38 -0.55 8.37 9.02 3k6oB1 LEU 113 HA -0.02 0.11 0.85 -0.75 4.35 4.53 3k6oB1 LEU 113 HB2 -0.03 0.05 -0.08 -0.04 1.64 1.53 3k6oB1 LEU 113 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 3k6oB1 LEU 113 HG -0.03 -0.07 -0.34 -0.04 1.64 1.16 3k6oB1 LEU 113 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 3k6oB1 LEU 113 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 3k6oB1 ASN 114 H -0.01 0.16 0.16 -0.55 8.53 8.29 3k6oB1 ASN 114 HA -0.03 0.22 0.77 -0.75 4.76 4.97 3k6oB1 ASN 114 HB2 -0.02 0.06 0.16 -0.04 2.88 3.04 3k6oB1 ASN 114 HB3 -0.01 0.09 -0.14 -0.04 2.79 2.69 3k6oB1 ASN 114 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 3k6oB1 ASN 114 HD22 0.00 0.05 -0.17 -0.04 7.74 7.58 3k6oB1 PRO 115 HA -0.02 0.13 0.38 -0.51 4.44 4.42 3k6oB1 PRO 115 HB2 -0.02 -0.00 0.00 -0.04 2.28 2.22 3k6oB1 PRO 115 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 3k6oB1 PRO 115 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 3k6oB1 PRO 115 HG3 -0.03 0.09 0.05 -0.04 2.03 2.10 3k6oB1 PRO 115 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 3k6oB1 PRO 115 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97 3k6oB1 ASP 116 H -0.01 0.03 -0.24 -0.55 8.40 7.63 3k6oB1 ASP 116 HA -0.01 0.12 0.46 -0.75 4.63 4.45 3k6oB1 ASP 116 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.68 3k6oB1 ASP 116 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 3k6oB1 ASN 117 H -0.01 0.02 -0.18 -0.55 8.53 7.82 3k6oB1 ASN 117 HA -0.01 0.23 0.76 -0.75 4.76 4.98 3k6oB1 ASN 117 HB2 -0.01 0.01 0.10 -0.04 2.88 2.95 3k6oB1 ASN 117 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 3k6oB1 ASN 117 HD21 -0.00 0.54 0.22 -0.04 7.03 7.75 3k6oB1 ASN 117 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.72 3k6oB1 ASP 119 HA -0.01 -0.02 0.31 -0.75 4.63 4.15 3k6oB1 ASP 119 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 3k6oB1 ASP 119 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 3k6oB1 SER 120 H -0.01 0.17 -0.63 -0.55 8.46 7.44 3k6oB1 SER 120 HA -0.02 0.00 0.42 -0.75 4.49 4.14 3k6oB1 SER 120 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 3k6oB1 SER 120 HB3 -0.02 0.00 -0.00 -0.04 3.93 3.87 3k6oB1 ILE 121 H -0.02 0.47 0.20 -0.55 8.25 8.36 3k6oB1 ILE 121 HA -0.02 0.06 0.53 -0.75 4.18 3.99 3k6oB1 ILE 121 HB -0.02 -0.00 -0.01 -0.04 1.89 1.82 3k6oB1 ILE 121 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.39 3k6oB1 ILE 121 HG13 -0.01 0.01 0.03 -0.04 1.21 1.20 3k6oB1 ILE 121 HG23 -0.02 0.04 -0.22 -0.04 0.93 0.69 3k6oB1 ILE 121 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.77 3k6oB1 GLY 122 H -0.02 0.00 -0.26 -0.55 8.43 7.60 3k6oB1 GLY 122 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.70 3k6oB1 GLY 122 HA3 -0.03 0.11 0.22 -0.51 4.01 3.80 3k6oB1 ASN 123 H 0.00 0.08 0.10 -0.55 8.53 8.17 3k6oB1 ASN 123 HA 0.02 0.10 0.22 -0.75 4.76 4.35 3k6oB1 ASN 123 HB2 0.00 0.08 -0.11 -0.04 2.88 2.81 3k6oB1 ASN 123 HB3 0.01 -0.04 0.06 -0.04 2.79 2.77 3k6oB1 ASN 123 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.95 3k6oB1 ASN 123 HD22 0.01 -0.04 0.00 -0.04 7.74 7.67 3k6oB1 LYS 125 HA 0.07 0.22 0.09 -0.75 4.32 3.95 3k6oB1 LYS 125 HB2 0.07 -0.07 0.04 -0.04 1.87 1.86 3k6oB1 LYS 125 HB3 0.05 -0.10 -0.29 -0.04 1.79 1.41 3k6oB1 LYS 125 HG2 0.04 0.00 -0.09 -0.04 1.46 1.38 3k6oB1 LYS 125 HG3 0.05 -0.08 0.09 -0.04 1.46 1.49 3k6oB1 LYS 125 HD2 0.03 -0.09 0.05 -0.04 1.69 1.64 3k6oB1 LYS 125 HD3 0.03 0.14 0.07 -0.04 1.68 1.89 3k6oB1 LYS 125 HE2 0.03 -0.12 0.04 -0.04 2.99 2.89 3k6oB1 LYS 125 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 3k6oB1 VAL 126 H 0.02 0.49 0.23 -0.55 8.24 8.44 3k6oB1 VAL 126 HA -0.20 0.16 0.80 -0.75 4.13 4.14 3k6oB1 VAL 126 HB -0.22 0.04 -0.20 -0.04 2.12 1.70 3k6oB1 VAL 126 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 3k6oB1 VAL 126 HG23 -0.35 0.02 -0.12 -0.04 0.95 0.46 3k6oB1 GLN 127 H -0.07 0.26 0.10 -0.55 8.47 8.21 3k6oB1 GLN 127 HA 0.03 0.01 0.85 -0.75 4.36 4.50 3k6oB1 GLN 127 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 3k6oB1 GLN 127 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 3k6oB1 GLN 127 HG2 0.05 0.08 -0.27 -0.04 2.40 2.21 3k6oB1 GLN 127 HG3 0.04 -0.06 -0.02 -0.04 2.39 2.31 3k6oB1 GLN 127 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 3k6oB1 GLN 127 HE22 0.04 0.04 -0.12 -0.04 7.69 7.60 3k6oB1 ILE 128 H 0.08 0.13 0.10 -0.55 8.25 8.02 3k6oB1 ILE 128 HA 0.13 0.20 0.89 -0.75 4.18 4.64 3k6oB1 ILE 128 HB 0.16 -0.05 0.07 -0.04 1.89 2.03 3k6oB1 ILE 128 HG12 0.05 -0.04 -0.13 -0.04 1.49 1.33 3k6oB1 ILE 128 HG13 -0.05 -0.00 -0.10 -0.04 1.21 1.02 3k6oB1 ILE 128 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 3k6oB1 ILE 128 HD13 -0.02 0.03 -0.24 -0.04 0.88 0.61 3k6oB1 LYS 129 H 0.14 0.54 0.32 -0.55 8.42 8.86 3k6oB1 LYS 129 HA 0.11 0.10 0.86 -0.75 4.32 4.63 3k6oB1 LYS 129 HB2 0.12 0.05 -0.05 -0.04 1.87 1.95 3k6oB1 LYS 129 HB3 0.10 -0.06 -0.00 -0.04 1.79 1.79 3k6oB1 LYS 129 HG2 0.07 -0.04 -0.26 -0.04 1.46 1.19 3k6oB1 LYS 129 HG3 0.05 0.03 -0.13 -0.04 1.46 1.37 3k6oB1 LYS 129 HD2 0.02 0.02 -0.10 -0.04 1.69 1.60 3k6oB1 LYS 129 HD3 0.05 -0.00 -0.07 -0.04 1.68 1.62 3k6oB1 LYS 129 HE2 0.06 0.00 -0.02 -0.04 2.99 2.99 3k6oB1 LYS 129 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 3k6oB1 ASP 130 H 0.20 0.57 0.22 -0.55 8.40 8.84 3k6oB1 ASP 130 HA 0.23 0.21 0.54 -0.75 4.63 4.85 3k6oB1 ASP 130 HB2 0.47 -0.07 0.04 -0.04 2.71 3.11 3k6oB1 ASP 130 HB3 0.45 0.11 0.08 -0.04 2.70 3.29 3k6oB1 TRP 132 HA -0.59 -0.06 0.29 -0.75 4.62 3.50 3k6oB1 TRP 132 HB2 -0.07 -0.03 -0.06 -0.04 3.23 3.03 3k6oB1 TRP 132 HB3 0.03 0.04 0.14 -0.04 3.23 3.40 3k6oB1 TRP 132 HD1 0.02 0.14 -0.30 -0.04 7.22 7.04 3k6oB1 TRP 132 HE1 0.11 -0.10 -0.09 -0.04 10.20 10.08 3k6oB1 TRP 132 HE3 0.09 -0.04 -0.28 -0.04 7.59 7.33 3k6oB1 TRP 132 HZ2 0.19 -0.05 -0.07 -0.04 7.44 7.47 3k6oB1 TRP 132 HZ3 0.19 -0.04 -0.25 -0.04 7.13 6.99 3k6oB1 TRP 132 HH2 0.05 0.01 -0.16 -0.04 7.19 7.06 3k6oB1 PRO 133 HA -0.20 0.23 0.97 -0.51 4.44 4.93 3k6oB1 PRO 133 HB2 0.04 0.07 0.01 -0.04 2.28 2.36 3k6oB1 PRO 133 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.96 3k6oB1 PRO 133 HG2 0.03 -0.06 0.04 -0.04 2.03 2.00 3k6oB1 PRO 133 HG3 -0.12 0.02 0.03 -0.04 2.03 1.92 3k6oB1 PRO 133 HD2 -0.31 0.03 0.20 -0.04 3.68 3.56 3k6oB1 PRO 133 HD3 -1.91 0.13 0.15 -0.04 3.65 1.97 3k6oB1 SER 134 H -0.07 0.72 0.37 -0.55 8.46 8.94 3k6oB1 SER 134 HA 0.12 0.13 0.57 -0.75 4.49 4.55 3k6oB1 SER 134 HB2 0.14 -0.11 0.23 -0.04 3.95 4.17 3k6oB1 SER 134 HB3 0.18 0.12 0.07 -0.04 3.93 4.26 3k6oB1 ASP 135 H 0.03 0.21 0.17 -0.55 8.40 8.27 3k6oB1 ASP 135 HA -0.10 0.06 0.33 -0.75 4.63 4.17 3k6oB1 ASP 135 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 3k6oB1 ASP 135 HB3 -0.03 0.01 0.05 -0.04 2.70 2.68 3k6oB1 ASP 136 H -0.10 0.02 -0.18 -0.55 8.40 7.60 3k6oB1 ASP 136 HA -0.24 0.22 1.06 -0.75 4.63 4.91 3k6oB1 ASP 136 HB2 -0.73 0.03 -0.00 -0.04 2.71 1.97 3k6oB1 ASP 136 HB3 -0.83 -0.01 0.06 -0.04 2.70 1.88 3k6oB1 TYR 137 H -0.05 0.10 -0.06 -0.55 8.29 7.73 3k6oB1 TYR 137 HA -0.02 0.35 1.04 -0.75 4.56 5.19 3k6oB1 TYR 137 HB2 -0.14 -0.06 -0.14 -0.04 3.06 2.67 3k6oB1 TYR 137 HB3 -0.12 0.11 -0.20 -0.04 2.98 2.74 3k6oB1 TYR 137 HD2 -0.03 -0.02 -0.34 -0.04 7.15 6.72 3k6oB1 TYR 137 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.70 3k6oB1 LEU 138 H 0.13 0.53 0.29 -0.55 8.37 8.77 3k6oB1 LEU 138 HA -0.16 0.16 0.88 -0.75 4.35 4.47 3k6oB1 LEU 138 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 3k6oB1 LEU 138 HB3 0.11 -0.07 0.08 -0.04 1.64 1.72 3k6oB1 LEU 138 HG -0.06 0.17 -0.40 -0.04 1.64 1.31 3k6oB1 LEU 138 HD13 -0.15 0.00 -0.23 -0.04 0.93 0.51 3k6oB1 LEU 138 HD23 -0.10 -0.03 -0.19 -0.04 0.89 0.52 3k6oB1 ASN 139 H -0.58 0.83 0.20 -0.55 8.53 8.43 3k6oB1 ASN 139 HA -0.42 0.20 0.84 -0.75 4.76 4.62 3k6oB1 ASN 139 HB2 -2.71 0.15 0.10 -0.04 2.88 0.38 3k6oB1 ASN 139 HB3 -1.29 -0.00 -0.05 -0.04 2.79 1.40 3k6oB1 ASN 139 HD21 -0.22 -0.23 -0.11 -0.04 7.03 6.43 3k6oB1 ASN 139 HD22 -1.26 0.26 -0.15 -0.04 7.74 6.55 3k6oB1 VAL 140 H -0.19 0.80 0.35 -0.55 8.24 8.66 3k6oB1 VAL 140 HA 0.04 0.29 1.11 -0.75 4.13 4.81 3k6oB1 VAL 140 HB 0.04 0.02 0.02 -0.04 2.12 2.15 3k6oB1 VAL 140 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.68 3k6oB1 VAL 140 HG23 0.06 -0.02 -0.35 -0.04 0.95 0.61 3k6oB1 ARG 141 H 0.22 0.41 0.22 -0.55 8.46 8.76 3k6oB1 ARG 141 HA 0.10 0.43 1.10 -0.75 4.34 5.21 3k6oB1 ARG 141 HB2 0.14 -0.01 0.02 -0.04 1.90 2.01 3k6oB1 ARG 141 HB3 0.18 -0.20 0.11 -0.04 1.80 1.85 3k6oB1 ARG 141 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.59 3k6oB1 ARG 141 HG3 -0.09 0.17 0.08 -0.04 1.67 1.79 3k6oB1 ARG 141 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 3k6oB1 ARG 141 HD3 -0.16 -0.02 -0.08 -0.04 3.22 2.92 3k6oB1 PHE 142 H -0.07 0.72 0.17 -0.55 8.34 8.61 3k6oB1 PHE 142 HA -0.00 0.03 0.83 -0.75 4.62 4.73 3k6oB1 PHE 142 HB2 -0.07 0.07 -0.01 -0.04 3.15 3.11 3k6oB1 PHE 142 HB3 -0.01 -0.02 -0.37 -0.04 3.06 2.61 3k6oB1 PHE 142 HD2 -0.10 0.03 -0.26 -0.04 7.28 6.91 3k6oB1 PHE 142 HE2 0.02 0.05 -0.25 -0.04 7.38 7.16 3k6oB1 PHE 142 HZ 0.03 -0.01 -0.12 -0.04 7.32 7.18 3k6oB1 LEU 144 HA 0.07 -0.15 0.24 -0.75 4.35 3.76 3k6oB1 LEU 144 HB2 0.28 -0.03 -0.02 -0.04 1.64 1.83 3k6oB1 LEU 144 HB3 0.13 -0.09 -0.14 -0.04 1.64 1.50 3k6oB1 LEU 144 HG -0.01 0.03 -0.28 -0.04 1.64 1.35 3k6oB1 LEU 144 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 3k6oB1 LEU 144 HD23 -0.37 0.12 -0.08 -0.04 0.89 0.52 3k6oB1 ASN 145 H 0.27 0.02 0.07 -0.55 8.53 8.34 3k6oB1 ASN 145 HA 0.12 0.16 0.25 -0.75 4.76 4.54 3k6oB1 ASN 145 HB2 0.13 -0.06 0.03 -0.04 2.88 2.95 3k6oB1 ASN 145 HB3 0.11 -0.09 -0.26 -0.04 2.79 2.51 3k6oB1 ASN 145 HD21 0.11 -0.14 -0.04 -0.04 7.03 6.91 3k6oB1 ASN 145 HD22 0.10 0.51 -0.25 -0.04 7.74 8.06 3k6oB1 PHE 146 H 0.22 0.50 -0.05 -0.55 8.34 8.45 3k6oB1 PHE 146 HA 0.01 0.12 0.47 -0.75 4.62 4.46 3k6oB1 PHE 146 HB2 0.00 0.12 0.07 -0.04 3.15 3.31 3k6oB1 PHE 146 HB3 0.01 -0.21 0.01 -0.04 3.06 2.82 3k6oB1 PHE 146 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.15 3k6oB1 PHE 146 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.31 3k6oB1 PHE 146 HZ -0.00 -0.08 0.02 -0.04 7.32 7.22 3k6oB1 PRO 147 HA -0.08 0.22 0.28 -0.51 4.44 4.35 3k6oB1 PRO 147 HB2 -0.25 -0.05 -0.01 -0.04 2.28 1.93 3k6oB1 PRO 147 HB3 -0.15 0.06 -0.30 -0.04 2.02 1.59 3k6oB1 PRO 147 HG2 -0.41 -0.05 0.09 -0.04 2.03 1.62 3k6oB1 PRO 147 HG3 -0.23 0.07 0.12 -0.04 2.03 1.95 3k6oB1 PRO 147 HD2 -1.85 -0.00 0.18 -0.04 3.68 1.96 3k6oB1 PRO 147 HD3 -0.50 0.20 0.24 -0.04 3.65 3.55 3k6oB1 SER 148 H -0.01 0.23 -0.15 -0.55 8.46 7.99 3k6oB1 SER 148 HA 0.05 0.11 0.72 -0.75 4.49 4.62 3k6oB1 SER 148 HB2 0.07 -0.06 0.15 -0.04 3.95 4.07 3k6oB1 SER 148 HB3 0.15 0.07 -0.13 -0.04 3.93 3.98 3k6oB1 PRO 149 HA -0.01 0.20 -0.03 -0.51 4.44 4.10 3k6oB1 PRO 149 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 3k6oB1 PRO 149 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3k6oB1 PRO 149 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 3k6oB1 PRO 149 HG3 0.00 0.00 0.04 -0.04 2.03 2.04 3k6oB1 PRO 149 HD2 -0.00 0.04 0.36 -0.04 3.68 4.04 3k6oB1 PRO 149 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 3k6oB1 GLN 150 H -0.01 0.17 -0.03 -0.55 8.47 8.05 3k6oB1 GLN 150 HA -0.03 -0.03 0.30 -0.75 4.36 3.84 3k6oB1 LYS 151 H -0.04 0.01 0.18 -0.55 8.42 8.02 3k6oB1 LYS 151 HA -0.06 0.17 0.71 -0.75 4.32 4.38 3k6oB1 LYS 151 HB2 -0.06 -0.06 0.16 -0.04 1.87 1.88 3k6oB1 LYS 151 HB3 -0.03 -0.10 0.15 -0.04 1.79 1.77 3k6oB1 LYS 151 HG2 -0.02 -0.11 0.04 -0.04 1.46 1.33 3k6oB1 LYS 151 HG3 -0.00 0.32 -0.01 -0.04 1.46 1.73 3k6oB1 LYS 151 HD2 -0.07 0.12 0.11 -0.04 1.69 1.81 3k6oB1 LYS 151 HD3 -0.10 -0.08 0.08 -0.04 1.68 1.54 3k6oB1 LYS 151 HE2 -0.07 0.01 0.04 -0.04 2.99 2.93 3k6oB1 LYS 151 HE3 -0.04 -0.10 0.04 -0.04 2.99 2.85 3k6oB1 PRO 152 HA -0.08 0.07 0.53 -0.51 4.44 4.44 3k6oB1 PRO 152 HB2 0.23 -0.03 -0.11 -0.04 2.28 2.34 3k6oB1 PRO 152 HB3 -0.10 -0.06 0.15 -0.04 2.02 1.96 3k6oB1 PRO 152 HG2 0.14 0.10 0.09 -0.04 2.03 2.32 3k6oB1 PRO 152 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 3k6oB1 PRO 152 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 3k6oB1 PRO 152 HD3 -0.02 0.19 0.24 -0.04 3.65 4.01 3k6oB1 ILE 153 H -0.14 0.61 0.34 -0.55 8.25 8.51 3k6oB1 ILE 153 HA 0.06 0.17 0.91 -0.75 4.18 4.57 3k6oB1 ILE 153 HB 0.02 -0.01 -0.04 -0.04 1.89 1.81 3k6oB1 ILE 153 HG12 -0.07 0.00 0.12 -0.04 1.49 1.50 3k6oB1 ILE 153 HG13 -0.07 -0.03 0.10 -0.04 1.21 1.17 3k6oB1 ILE 153 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 3k6oB1 ILE 153 HD13 -0.03 0.02 0.00 -0.04 0.88 0.83 3k6oB1 LEU 154 H 0.10 0.25 0.09 -0.55 8.37 8.27 3k6oB1 LEU 154 HA 0.09 0.24 0.80 -0.75 4.35 4.72 3k6oB1 LEU 154 HB2 -0.13 0.01 -0.09 -0.04 1.64 1.39 3k6oB1 LEU 154 HB3 -0.09 0.00 0.06 -0.04 1.64 1.57 3k6oB1 LEU 154 HG 0.00 0.01 -0.31 -0.04 1.64 1.30 3k6oB1 LEU 154 HD13 -0.10 0.01 -0.24 -0.04 0.93 0.56 3k6oB1 LEU 154 HD23 -0.90 0.00 -0.19 -0.04 0.89 -0.24 3k6oB1 ASN 155 H 0.01 0.72 0.21 -0.55 8.53 8.92 3k6oB1 ASN 155 HA 0.14 0.17 0.92 -0.75 4.76 5.24 3k6oB1 ASN 155 HB2 -0.02 0.09 0.02 -0.04 2.88 2.93 3k6oB1 ASN 155 HB3 -0.03 -0.03 -0.14 -0.04 2.79 2.55 3k6oB1 ASN 155 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.98 3k6oB1 ASN 155 HD22 0.08 0.03 0.07 -0.04 7.74 7.88 3k6oB1 LEU 156 H -0.22 0.24 0.12 -0.55 8.37 7.97 3k6oB1 LEU 156 HA -0.40 0.27 0.89 -0.75 4.35 4.35 3k6oB1 LEU 156 HB2 -1.67 0.04 -0.12 -0.04 1.64 -0.14 3k6oB1 LEU 156 HB3 -0.55 -0.04 0.06 -0.04 1.64 1.06 3k6oB1 LEU 156 HG -0.28 -0.02 -0.23 -0.04 1.64 1.07 3k6oB1 LEU 156 HD13 -0.32 0.03 -0.22 -0.04 0.93 0.38 3k6oB1 LEU 156 HD23 -0.21 -0.00 -0.16 -0.04 0.89 0.48 3k6oB1 VAL 157 H -0.17 0.69 0.34 -0.55 8.24 8.55 3k6oB1 VAL 157 HA -0.08 0.26 1.08 -0.75 4.13 4.64 3k6oB1 VAL 157 HB -0.05 0.00 -0.11 -0.04 2.12 1.92 3k6oB1 VAL 157 HG13 -0.07 0.02 -0.38 -0.04 0.97 0.50 3k6oB1 VAL 157 HG23 -0.06 0.04 -0.18 -0.04 0.95 0.71 3k6oB1 VAL 158 H -0.05 0.49 0.33 -0.55 8.24 8.46 3k6oB1 VAL 158 HA -0.08 0.23 0.94 -0.75 4.13 4.46 3k6oB1 VAL 158 HB 0.03 -0.09 0.16 -0.04 2.12 2.18 3k6oB1 VAL 158 HG13 0.10 0.03 -0.14 -0.04 0.97 0.91 3k6oB1 VAL 158 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 3k6oB1 ASN 159 H -0.03 0.26 0.05 -0.55 8.53 8.27 3k6oB1 ASN 159 HA -0.04 0.03 0.51 -0.75 4.76 4.51 3k6oB1 ASN 159 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.79 3k6oB1 ASN 159 HB3 -0.04 0.05 0.16 -0.04 2.79 2.92 3k6oB1 ASN 159 HD21 -0.04 -0.02 -0.07 -0.04 7.03 6.86 3k6oB1 ASN 159 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 3k6oB1 GLU 160 H -0.04 0.70 0.39 -0.55 8.60 9.11 3k6oB1 GLU 160 HA -0.10 0.18 0.54 -0.75 4.29 4.16 3k6oB1 GLU 160 HB2 -0.03 0.03 0.22 -0.04 2.09 2.27 3k6oB1 GLU 160 HB3 -0.05 -0.06 0.13 -0.04 1.99 1.97 3k6oB1 GLU 160 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 3k6oB1 GLU 160 HG3 0.00 0.13 -0.01 -0.04 2.34 2.42 3k6oB1 ILE 162 HA -0.13 -0.09 0.25 -0.75 4.18 3.46 3k6oB1 ILE 162 HB -0.10 0.02 0.04 -0.04 1.89 1.81 3k6oB1 ILE 162 HG12 -0.09 0.01 0.03 -0.04 1.49 1.40 3k6oB1 ILE 162 HG13 -0.12 0.15 -0.19 -0.04 1.21 1.01 3k6oB1 ILE 162 HG23 -0.06 -0.03 0.01 -0.04 0.93 0.80 3k6oB1 ILE 162 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.72 3k6oB1 PRO 163 HA -0.50 -0.00 0.46 -0.51 4.44 3.88 3k6oB1 PRO 163 HB2 -0.09 0.14 -0.04 -0.04 2.28 2.26 3k6oB1 PRO 163 HB3 -0.13 -0.05 0.13 -0.04 2.02 1.93 3k6oB1 PRO 163 HG2 -0.08 -0.00 0.06 -0.04 2.03 1.97 3k6oB1 PRO 163 HG3 -0.12 -0.00 0.08 -0.04 2.03 1.94 3k6oB1 PRO 163 HD2 -0.11 0.08 0.14 -0.04 3.68 3.75 3k6oB1 PRO 163 HD3 -0.12 0.09 0.16 -0.04 3.65 3.74 3k6oB1 TRP 164 H -1.01 0.04 0.16 -0.55 7.97 6.61 3k6oB1 TRP 164 HA -0.01 0.06 0.63 -0.75 4.62 4.54 3k6oB1 TRP 164 HB2 -0.01 -0.08 -0.03 -0.04 3.23 3.08 3k6oB1 TRP 164 HB3 0.01 0.14 0.07 -0.04 3.23 3.40 3k6oB1 TRP 164 HD1 0.00 -0.03 0.04 -0.04 7.22 7.19 3k6oB1 TRP 164 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 3k6oB1 TRP 164 HE3 0.03 0.03 0.09 -0.04 7.59 7.70 3k6oB1 TRP 164 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.39 3k6oB1 TRP 164 HZ3 0.05 0.01 0.00 -0.04 7.13 7.15 3k6oB1 TRP 164 HH2 0.02 -0.02 0.00 -0.04 7.19 7.15 3k6oB1 THR 165 H 0.15 0.17 0.20 -0.55 8.28 8.26 3k6oB1 THR 165 HA 0.04 0.17 0.63 -0.75 4.39 4.48 3k6oB1 THR 165 HB -0.01 -0.15 0.10 -0.04 4.32 4.22 3k6oB1 THR 165 HG23 -0.47 0.05 -0.02 -0.04 1.22 0.75 3k6oB1 LYS 166 H 0.07 0.19 -0.02 -0.55 8.42 8.11 3k6oB1 LYS 166 HA 0.08 0.19 0.67 -0.75 4.32 4.51 3k6oB1 ASP 167 H 0.15 0.16 -0.03 -0.55 8.40 8.14 3k6oB1 ASP 167 HA 0.10 0.23 0.76 -0.75 4.63 4.97 3k6oB1 ASP 167 HB2 0.11 0.06 0.14 -0.04 2.71 2.98 3k6oB1 ASP 167 HB3 0.09 -0.02 0.05 -0.04 2.70 2.78 3k6oB1 GLY 168 H 0.14 0.05 -0.24 -0.55 8.43 7.84 3k6oB1 GLY 168 HA2 0.07 0.10 0.29 -0.51 4.01 3.95 3k6oB1 GLY 168 HA3 0.08 0.14 0.44 -0.51 4.01 4.16 3k6oB1 TYR 169 H 0.37 -0.04 -0.45 -0.55 8.29 7.61 3k6oB1 TYR 169 HA -0.05 0.17 0.90 -0.75 4.56 4.83 3k6oB1 TYR 169 HB2 -0.05 -0.10 -0.13 -0.04 3.06 2.73 3k6oB1 TYR 169 HB3 -0.29 0.16 -0.23 -0.04 2.98 2.58 3k6oB1 TYR 169 HD2 -0.08 0.06 -0.41 -0.04 7.15 6.68 3k6oB1 TYR 169 HE2 -0.04 0.01 -0.19 -0.04 6.85 6.59 3k6oB1 ALA 170 H -0.01 0.63 0.36 -0.55 8.40 8.83 3k6oB1 ALA 170 HA 0.26 0.06 0.74 -0.75 4.34 4.65 3k6oB1 ALA 170 HB3 0.20 0.01 0.14 -0.04 1.41 1.72 3k6oB1 HIS 171 H 0.25 0.20 0.15 -0.55 8.41 8.47 3k6oB1 HIS 171 HA 0.03 0.25 1.03 -0.75 4.63 5.19 3k6oB1 HIS 171 HB2 0.06 -0.02 0.17 -0.04 3.26 3.44 3k6oB1 HIS 171 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 3k6oB1 HIS 171 HD2 0.13 0.18 -0.15 -0.04 6.97 7.09 3k6oB1 HIS 171 HE1 -0.03 -0.02 -0.08 -0.04 7.75 7.58 3k6oB1 LEU 172 H -0.02 0.80 0.41 -0.55 8.37 9.01 3k6oB1 LEU 172 HA -0.11 0.25 0.96 -0.75 4.35 4.69 3k6oB1 LEU 172 HB2 -0.11 -0.01 -0.03 -0.04 1.64 1.46 3k6oB1 LEU 172 HB3 -0.19 -0.00 0.05 -0.04 1.64 1.45 3k6oB1 LEU 172 HG -0.25 -0.11 -0.37 -0.04 1.64 0.86 3k6oB1 LEU 172 HD13 -0.20 -0.00 -0.15 -0.04 0.93 0.53 3k6oB1 LEU 172 HD23 -0.70 0.04 -0.10 -0.04 0.89 0.08 3k6oB1 GLU 173 H -0.11 0.55 0.38 -0.55 8.60 8.87 3k6oB1 GLU 173 HA -0.05 0.10 1.01 -0.75 4.29 4.60 3k6oB1 GLU 173 HB2 -0.05 -0.06 -0.05 -0.04 2.09 1.89 3k6oB1 GLU 173 HB3 -0.03 0.11 -0.01 -0.04 1.99 2.02 3k6oB1 GLU 173 HG2 -0.01 0.07 -0.28 -0.04 2.34 2.08 3k6oB1 GLU 173 HG3 -0.03 -0.05 -0.24 -0.04 2.34 1.98 3k6oB1 LEU 174 H -0.07 0.68 0.28 -0.55 8.37 8.71 3k6oB1 LEU 174 HA -0.21 0.26 0.96 -0.75 4.35 4.61 3k6oB1 LEU 174 HB2 -0.09 0.04 0.17 -0.04 1.64 1.72 3k6oB1 LEU 174 HB3 -0.11 -0.02 -0.14 -0.04 1.64 1.33 3k6oB1 LEU 174 HG -0.19 -0.05 -0.14 -0.04 1.64 1.22 3k6oB1 LEU 174 HD13 -0.14 -0.00 -0.16 -0.04 0.93 0.59 3k6oB1 LEU 174 HD23 -0.34 0.00 -0.22 -0.04 0.89 0.29 3k6oB1 ARG 175 H -0.09 0.71 0.27 -0.55 8.46 8.79 3k6oB1 ARG 175 HA 0.01 0.07 0.83 -0.75 4.34 4.50 3k6oB1 ARG 175 HB2 -0.03 -0.12 0.00 -0.04 1.90 1.71 3k6oB1 ARG 175 HB3 -0.01 0.34 -0.20 -0.04 1.80 1.88 3k6oB1 ARG 175 HG2 -0.05 -0.05 -0.47 -0.04 1.67 1.05 3k6oB1 ARG 175 HG3 -0.03 -0.09 -0.20 -0.04 1.67 1.31 3k6oB1 ARG 175 HD2 -0.01 0.26 0.06 -0.04 3.22 3.49 3k6oB1 ARG 175 HD3 -0.02 0.15 -0.18 -0.04 3.22 3.14 3k6oB1 TYR 176 H 0.13 0.11 0.06 -0.55 8.29 8.03 3k6oB1 TYR 176 HA -0.02 0.32 0.99 -0.75 4.56 5.09 3k6oB1 TYR 176 HB2 -0.02 -0.06 -0.07 -0.04 3.06 2.87 3k6oB1 TYR 176 HB3 0.01 0.00 -0.02 -0.04 2.98 2.93 3k6oB1 TYR 176 HD2 0.04 0.10 -0.12 -0.04 7.15 7.13 3k6oB1 TYR 176 HE2 0.14 0.03 -0.08 -0.04 6.85 6.89 3k6oB1 ASN 177 H -0.44 0.75 0.31 -0.55 8.53 8.60 3k6oB1 ASN 177 HA -0.27 0.05 0.79 -0.75 4.76 4.57 3k6oB1 ASN 177 HB2 -0.11 0.38 -0.16 -0.04 2.88 2.95 3k6oB1 ASN 177 HB3 -0.14 -0.05 0.16 -0.04 2.79 2.72 3k6oB1 ASN 177 HD21 -0.05 -0.09 -0.02 -0.04 7.03 6.82 3k6oB1 ASN 177 HD22 -0.05 0.37 -0.26 -0.04 7.74 7.76 3k6oB1 ASN 178 H -0.32 0.18 0.12 -0.55 8.53 7.96 3k6oB1 ASN 178 HA -0.34 0.16 0.62 -0.75 4.76 4.45 3k6oB1 ASN 178 HB2 0.03 0.23 0.19 -0.04 2.88 3.29 3k6oB1 ASN 178 HB3 0.00 0.05 0.12 -0.04 2.79 2.92 3k6oB1 ASN 178 HD21 0.03 -0.10 -0.17 -0.04 7.03 6.75 3k6oB1 ASN 178 HD22 0.07 0.15 -0.02 -0.04 7.74 7.90 3k6oB1 ASN 179 H -0.13 0.02 -0.26 -0.55 8.53 7.61 3k6oB1 ASN 179 HA -0.06 0.01 0.24 -0.75 4.76 4.20 3k6oB1 ASN 179 HB2 -0.06 0.23 -0.50 -0.04 2.88 2.51 3k6oB1 ASN 179 HB3 -0.04 -0.09 0.12 -0.04 2.79 2.74 3k6oB1 ASN 179 HD21 -0.04 -0.06 -0.01 -0.04 7.03 6.87 3k6oB1 ASN 179 HD22 -0.05 0.56 0.05 -0.04 7.74 8.26 3k6oB1 GLY 180 H -0.03 0.03 -0.20 -0.55 8.43 7.68 3k6oB1 GLY 180 HA2 -0.00 -0.04 0.26 -0.51 4.01 3.72 3k6oB1 GLY 180 HA3 -0.01 0.09 0.55 -0.51 4.01 4.13 3k6oB1 SER 181 H -0.01 0.51 -0.57 -0.55 8.46 7.85 3k6oB1 SER 181 HA 0.03 0.07 0.58 -0.75 4.49 4.41 3k6oB1 SER 181 HB2 0.02 0.18 0.11 -0.04 3.95 4.22 3k6oB1 SER 181 HB3 0.05 0.09 -0.09 -0.04 3.93 3.94 3k6oB1 GLN 182 H 0.05 0.17 0.24 -0.55 8.47 8.37 3k6oB1 GLN 182 HA 0.06 0.19 0.80 -0.75 4.36 4.66 3k6oB1 GLN 182 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 3k6oB1 GLN 182 HB3 0.04 -0.04 0.14 -0.04 2.02 2.12 3k6oB1 GLN 182 HG2 0.04 0.01 -0.11 -0.04 2.40 2.29 3k6oB1 GLN 182 HG3 0.03 0.15 -0.19 -0.04 2.39 2.33 3k6oB1 GLN 182 HE21 0.02 -0.07 0.00 -0.04 6.97 6.88 3k6oB1 GLN 182 HE22 0.02 0.05 -0.02 -0.04 7.69 7.69 3k6oB1 GLY 183 H 0.08 0.08 -0.08 -0.55 8.43 7.97 3k6oB1 GLY 183 HA2 0.07 -0.05 0.37 -0.51 4.01 3.89 3k6oB1 GLY 183 HA3 0.15 0.15 0.30 -0.51 4.01 4.09 3k6oB1 ARG 184 H 0.04 0.02 0.16 -0.55 8.46 8.13 3k6oB1 ARG 184 HA 0.03 0.02 0.40 -0.75 4.34 4.04 3k6oB1 ARG 184 HB2 -0.00 0.03 0.09 -0.04 1.90 1.97 3k6oB1 ARG 184 HB3 -0.01 -0.07 0.15 -0.04 1.80 1.83 3k6oB1 ARG 184 HG2 -0.05 -0.10 0.05 -0.04 1.67 1.53 3k6oB1 ARG 184 HG3 0.01 0.16 -0.37 -0.04 1.67 1.42 3k6oB1 ARG 184 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.12 3k6oB1 ARG 184 HD3 -0.11 -0.07 0.01 -0.04 3.22 3.01 3k6oB1 LEU 185 H 0.03 -0.00 0.16 -0.55 8.37 8.01 3k6oB1 LEU 185 HA 0.05 0.32 0.37 -0.75 4.35 4.34 3k6oB1 LEU 185 HB2 0.02 -0.13 0.10 -0.04 1.64 1.58 3k6oB1 LEU 185 HB3 0.00 0.09 -0.09 -0.04 1.64 1.60 3k6oB1 LEU 185 HG 0.04 -0.04 -0.01 -0.04 1.64 1.59 3k6oB1 LEU 185 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3k6oB1 LEU 185 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 3k6oB1 VAL 186 H 0.02 1.04 0.36 -0.55 8.24 9.10 3k6oB1 VAL 186 HA -0.00 0.05 0.73 -0.75 4.13 4.15 3k6oB1 VAL 186 HB 0.03 0.05 0.10 -0.04 2.12 2.26 3k6oB1 VAL 186 HG13 0.10 -0.03 -0.18 -0.04 0.97 0.82 3k6oB1 VAL 186 HG23 0.06 0.04 -0.13 -0.04 0.95 0.88 3k6oB1 PRO 187 HA -0.16 0.17 0.45 -0.51 4.44 4.38 3k6oB1 PRO 187 HB2 -0.07 0.02 -0.08 -0.04 2.28 2.10 3k6oB1 PRO 187 HB3 -0.05 -0.08 0.04 -0.04 2.02 1.89 3k6oB1 PRO 187 HG2 -0.03 0.25 0.01 -0.04 2.03 2.22 3k6oB1 PRO 187 HG3 -0.02 -0.08 0.02 -0.04 2.03 1.91 3k6oB1 PRO 187 HD2 -0.01 0.10 0.24 -0.04 3.68 3.96 3k6oB1 PRO 187 HD3 -0.02 0.05 0.11 -0.04 3.65 3.75 3k6oB1 GLY 188 H -0.42 0.65 0.31 -0.55 8.43 8.42 3k6oB1 GLY 188 HA2 -0.21 0.17 0.52 -0.51 4.01 3.99 3k6oB1 GLY 188 HA3 -0.56 0.07 0.29 -0.51 4.01 3.30 3k6oB1 VAL 190 HA -0.19 0.03 0.30 -0.75 4.13 3.52 3k6oB1 VAL 190 HB -0.08 -0.04 0.05 -0.04 2.12 2.00 3k6oB1 VAL 190 HG13 -0.20 -0.00 -0.11 -0.04 0.97 0.61 3k6oB1 VAL 190 HG23 -0.76 -0.01 -0.22 -0.04 0.95 -0.08 3k6oB1 SER 191 H -0.34 0.60 0.25 -0.55 8.46 8.42 3k6oB1 SER 191 HA -0.30 0.29 0.98 -0.75 4.49 4.71 3k6oB1 SER 191 HB2 -0.44 0.04 0.10 -0.04 3.95 3.61 3k6oB1 SER 191 HB3 -0.62 -0.11 -0.10 -0.04 3.93 3.06 3k6oB1 PHE 192 H 0.07 0.74 0.26 -0.55 8.34 8.86 3k6oB1 PHE 192 HA 0.02 0.25 0.99 -0.75 4.62 5.14 3k6oB1 PHE 192 HB2 -0.03 -0.08 0.12 -0.04 3.15 3.11 3k6oB1 PHE 192 HB3 -0.01 -0.00 -0.11 -0.04 3.06 2.90 3k6oB1 PHE 192 HD2 -0.07 0.09 -0.15 -0.04 7.28 7.11 3k6oB1 PHE 192 HE2 -0.11 0.07 -0.14 -0.04 7.38 7.15 3k6oB1 PHE 192 HZ -0.17 0.03 -0.36 -0.04 7.32 6.79 3k6oB1 LYS 193 H 0.19 0.57 0.31 -0.55 8.42 8.93 3k6oB1 LYS 193 HA 0.06 0.20 0.69 -0.75 4.32 4.51 3k6oB1 LYS 193 HB2 0.10 -0.04 0.21 -0.04 1.87 2.10 3k6oB1 LYS 193 HB3 0.02 -0.09 0.01 -0.04 1.79 1.69 3k6oB1 LYS 193 HG2 0.09 0.03 0.01 -0.04 1.46 1.55 3k6oB1 LYS 193 HG3 0.23 0.06 0.00 -0.04 1.46 1.71 3k6oB1 LYS 193 HD2 0.11 0.04 -0.03 -0.04 1.69 1.77 3k6oB1 LYS 193 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 3k6oB1 LYS 193 HE2 0.04 0.02 0.00 -0.04 2.99 3.02 3k6oB1 LYS 193 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 3k6oB1 LEU 194 H -0.04 0.59 0.30 -0.55 8.37 8.67 3k6oB1 LEU 194 HA 0.11 0.09 0.11 -0.75 4.35 3.90 3k6oB1 LEU 194 HB2 -0.01 0.05 -0.17 -0.04 1.64 1.47 3k6oB1 LEU 194 HB3 0.11 -0.07 -0.46 -0.04 1.64 1.18 3k6oB1 LEU 194 HG 0.05 -0.03 -0.22 -0.04 1.64 1.40 3k6oB1 LEU 194 HD13 0.05 0.03 -0.31 -0.04 0.93 0.65 3k6oB1 LEU 194 HD23 0.08 0.02 -0.20 -0.04 0.89 0.74 3k6oB1 ASP 195 H -0.02 0.14 -0.03 -0.55 8.40 7.94 3k6oB1 ASP 195 HA -0.02 0.05 0.33 -0.75 4.63 4.23 3k6oB1 ASP 195 HB2 0.08 0.11 -0.11 -0.04 2.71 2.75 3k6oB1 ASP 195 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 3k6oB1 ASP 196 H -0.04 0.16 0.25 -0.55 8.40 8.22 3k6oB1 ASP 196 HA -0.10 0.04 0.22 -0.75 4.63 4.04 3k6oB1 ASP 196 HB2 -0.41 0.04 0.12 -0.04 2.71 2.42 3k6oB1 ASP 196 HB3 -0.32 0.02 0.10 -0.04 2.70 2.46 3k6oB1 TYR 197 H 0.13 0.64 -0.35 -0.55 8.29 8.17 3k6oB1 TYR 197 HA 0.08 0.13 0.67 -0.75 4.56 4.69 3k6oB1 TYR 197 HB2 0.05 0.12 0.02 -0.04 3.06 3.21 3k6oB1 TYR 197 HB3 0.07 -0.05 0.09 -0.04 2.98 3.05 3k6oB1 TYR 197 HD2 0.05 0.08 0.02 -0.04 7.15 7.26 3k6oB1 TYR 197 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.85 3k6oB1 SER 198 H 0.05 0.33 -0.47 -0.55 8.46 7.83 3k6oB1 SER 198 HA 0.07 0.18 0.40 -0.75 4.49 4.39 3k6oB1 SER 198 HB2 -0.09 0.30 0.12 -0.04 3.95 4.25 3k6oB1 SER 198 HB3 -0.02 -0.09 -0.05 -0.04 3.93 3.72 3k6oB1 PRO 199 HA -0.61 0.19 0.33 -0.51 4.44 3.84 3k6oB1 PRO 199 HB2 -0.35 -0.02 0.00 -0.04 2.28 1.87 3k6oB1 PRO 199 HB3 -1.07 -0.01 0.07 -0.04 2.02 0.97 3k6oB1 PRO 199 HG2 -0.27 -0.06 -0.01 -0.04 2.03 1.65 3k6oB1 PRO 199 HG3 -0.60 0.06 -0.05 -0.04 2.03 1.39 3k6oB1 PRO 199 HD2 -0.20 0.32 0.23 -0.04 3.68 3.99 3k6oB1 PRO 199 HD3 -0.27 0.18 0.13 -0.04 3.65 3.65 3k6oB1 GLU 200 H -0.13 0.12 -0.46 -0.55 8.60 7.58 3k6oB1 GLU 200 HA -0.07 0.08 0.53 -0.75 4.29 4.08 3k6oB1 GLU 200 HB2 -0.06 0.04 -0.04 -0.04 2.09 1.98 3k6oB1 GLU 200 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.92 3k6oB1 GLU 200 HG2 -0.09 0.01 0.00 -0.04 2.34 2.22 3k6oB1 GLU 200 HG3 -0.06 -0.00 -0.00 -0.04 2.34 2.23 3k6oB1 ASN 201 H -0.04 0.60 -0.28 -0.55 8.53 8.26 3k6oB1 ASN 201 HA -0.02 -0.01 0.77 -0.75 4.76 4.74 3k6oB1 ASN 201 HB2 -0.03 0.05 0.11 -0.04 2.88 2.98 3k6oB1 ASN 201 HB3 0.04 0.14 0.17 -0.04 2.79 3.10 3k6oB1 ASN 201 HD21 -0.07 -0.10 0.01 -0.04 7.03 6.83 3k6oB1 ASN 201 HD22 -0.09 0.53 0.19 -0.04 7.74 8.33 3k6oB1 SER 202 H -0.01 0.18 0.11 -0.55 8.46 8.18 3k6oB1 SER 202 HA 0.00 0.18 0.19 -0.75 4.49 4.11 3k6oB1 SER 202 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 3k6oB1 SER 202 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 3k6oB1 GLU 203 H 0.00 0.00 -0.52 -0.55 8.60 7.54 3k6oB1 GLU 203 HA 0.00 0.17 0.76 -0.75 4.29 4.46 3k6oB1 GLU 203 HB2 -0.01 0.02 -0.06 -0.04 2.09 1.99 3k6oB1 GLU 203 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.02 3k6oB1 GLU 203 HG2 -0.01 -0.06 -0.13 -0.04 2.34 2.09 3k6oB1 GLU 203 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.24 3k6oB1 LEU 204 H 0.05 0.49 -0.14 -0.55 8.37 8.23 3k6oB1 LEU 204 HA -0.02 0.24 0.94 -0.75 4.35 4.75 3k6oB1 LEU 204 HB2 0.24 0.13 0.07 -0.04 1.64 2.04 3k6oB1 LEU 204 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.56 3k6oB1 LEU 204 HG 0.05 -0.12 -0.07 -0.04 1.64 1.47 3k6oB1 LEU 204 HD13 0.17 0.06 -0.05 -0.04 0.93 1.07 3k6oB1 LEU 204 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 3k6oB1 LYS 205 H -0.21 0.76 0.34 -0.55 8.42 8.76 3k6oB1 LYS 205 HA -0.13 0.17 0.66 -0.75 4.32 4.27 3k6oB1 LYS 205 HB2 -0.41 0.02 -0.05 -0.04 1.87 1.39 3k6oB1 LYS 205 HB3 -0.30 -0.06 0.08 -0.04 1.79 1.46 3k6oB1 GLY 206 H -0.60 0.22 0.02 -0.55 8.43 7.52 3k6oB1 GLY 206 HA2 -1.19 0.06 0.31 -0.51 4.01 2.67 3k6oB1 GLY 206 HA3 -0.76 0.10 0.54 -0.51 4.01 3.39 3k6oB1 ILE 207 H -0.16 0.72 0.34 -0.55 8.25 8.60 3k6oB1 ILE 207 HA -0.04 0.11 0.92 -0.75 4.18 4.43 3k6oB1 ILE 207 HB -0.06 0.08 -0.08 -0.04 1.89 1.79 3k6oB1 ILE 207 HG12 0.07 0.02 -0.32 -0.04 1.49 1.22 3k6oB1 ILE 207 HG13 0.03 -0.04 -0.07 -0.04 1.21 1.09 3k6oB1 ILE 207 HG23 0.20 0.00 -0.04 -0.04 0.93 1.05 3k6oB1 ILE 207 HD13 0.09 0.01 -0.14 -0.04 0.88 0.79 3k6oB1 LYS 208 H -0.07 0.80 0.34 -0.55 8.42 8.93 3k6oB1 LYS 208 HA 0.01 0.33 1.03 -0.75 4.32 4.93 3k6oB1 LYS 208 HB2 -0.38 0.01 0.15 -0.04 1.87 1.61 3k6oB1 LYS 208 HB3 -0.10 -0.02 -0.01 -0.04 1.79 1.62 3k6oB1 LYS 208 HG2 -0.19 0.02 -0.07 -0.04 1.46 1.18 3k6oB1 LYS 208 HG3 -0.17 -0.06 -0.33 -0.04 1.46 0.86 3k6oB1 LYS 208 HD2 -0.36 -0.03 -0.11 -0.04 1.69 1.16 3k6oB1 LYS 208 HD3 -0.17 0.00 -0.09 -0.04 1.68 1.39 3k6oB1 LYS 208 HE2 -0.52 0.01 -0.10 -0.04 2.99 2.34 3k6oB1 LYS 208 HE3 -1.33 -0.01 -0.15 -0.04 2.99 1.45 3k6oB1 VAL 209 H 0.08 0.71 0.27 -0.55 8.24 8.75 3k6oB1 VAL 209 HA 0.01 0.33 0.96 -0.75 4.13 4.68 3k6oB1 VAL 209 HB 0.13 -0.04 0.05 -0.04 2.12 2.22 3k6oB1 VAL 209 HG13 -0.06 0.00 -0.27 -0.04 0.97 0.60 3k6oB1 VAL 209 HG23 0.09 0.00 -0.30 -0.04 0.95 0.70 3k6oB1 LEU 210 H 0.01 0.55 0.41 -0.55 8.37 8.79 3k6oB1 LEU 210 HA 0.06 0.23 0.82 -0.75 4.35 4.72 3k6oB1 LEU 210 HB2 0.01 -0.00 0.23 -0.04 1.64 1.84 3k6oB1 LEU 210 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 3k6oB1 LEU 210 HG 0.04 -0.03 -0.06 -0.04 1.64 1.55 3k6oB1 LEU 210 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 3k6oB1 LEU 210 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 3k6oB1 VAL 211 H 0.09 0.67 0.46 -0.55 8.24 8.92 3k6oB1 VAL 211 HA 0.03 0.21 0.84 -0.75 4.13 4.45 3k6oB1 VAL 211 HB 0.25 -0.01 0.07 -0.04 2.12 2.38 3k6oB1 VAL 211 HG13 0.08 -0.02 -0.28 -0.04 0.97 0.71 3k6oB1 VAL 211 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.69 3k6oB1 ASN 212 H 0.04 0.24 0.06 -0.55 8.53 8.32 3k6oB1 ASN 212 HA 0.04 0.13 0.89 -0.75 4.76 5.06 3k6oB1 ASN 212 HB2 0.03 -0.03 0.05 -0.04 2.88 2.88 3k6oB1 ASN 212 HB3 0.05 0.01 -0.01 -0.04 2.79 2.80 3k6oB1 ASN 212 HD21 0.03 -0.09 0.15 -0.04 7.03 7.08 3k6oB1 ASN 212 HD22 0.04 0.42 0.22 -0.04 7.74 8.38 3k6oB1 PRO 213 HA 0.05 0.31 0.44 -0.51 4.44 4.73 3k6oB1 PRO 213 HB2 0.05 -0.11 -0.15 -0.04 2.28 2.02 3k6oB1 PRO 213 HB3 0.08 0.04 -0.02 -0.04 2.02 2.09 3k6oB1 PRO 213 HG2 0.03 -0.17 -0.33 -0.04 2.03 1.52 3k6oB1 PRO 213 HG3 0.04 0.11 -0.06 -0.04 2.03 2.08 3k6oB1 PRO 213 HD2 0.03 0.01 -0.36 -0.04 3.68 3.33 3k6oB1 PRO 213 HD3 0.05 0.31 -0.04 -0.04 3.65 3.93 3k6oB1 VAL 214 H 0.03 0.23 0.03 -0.55 8.24 7.98 3k6oB1 VAL 214 HA 0.03 0.12 0.13 -0.75 4.13 3.67 3k6oB1 VAL 214 HB 0.03 0.04 -0.06 -0.04 2.12 2.08 3k6oB1 VAL 214 HG13 0.02 0.05 -0.39 -0.04 0.97 0.60 3k6oB1 VAL 214 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.78 3k6oB1 ASP 215 H 0.03 0.04 -0.21 -0.55 8.40 7.71 3k6oB1 ASP 215 HA 0.02 0.25 0.79 -0.75 4.63 4.93 3k6oB1 ASP 215 HB2 0.02 -0.05 0.02 -0.04 2.71 2.67 3k6oB1 ASP 215 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 3k6oB1 GLY 216 H 0.02 0.45 -0.39 -0.55 8.43 7.97 3k6oB1 GLY 216 HA2 0.01 0.09 0.64 -0.51 4.01 4.24 3k6oB1 GLY 216 HA3 0.01 -0.04 0.20 -0.51 4.01 3.68 3k6oB1 GLU 217 H 0.00 0.16 0.14 -0.55 8.60 8.36 3k6oB1 GLU 217 HA 0.01 0.20 0.89 -0.75 4.29 4.64 3k6oB1 GLU 217 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 3k6oB1 GLU 217 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 3k6oB1 GLU 217 HG2 0.00 -0.10 -0.15 -0.04 2.34 2.05 3k6oB1 GLU 217 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 3k6oB1 GLU 218 H 0.01 0.06 0.19 -0.55 8.60 8.31 3k6oB1 GLU 218 HA 0.03 0.23 0.58 -0.75 4.29 4.38 3k6oB1 GLU 218 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 3k6oB1 GLU 218 HB3 0.01 -0.08 0.12 -0.04 1.99 2.00 3k6oB1 GLU 218 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 3k6oB1 GLU 218 HG3 0.02 0.08 -0.10 -0.04 2.34 2.29 3k6oB1 LYS 219 H 0.04 0.61 0.49 -0.55 8.42 9.02 3k6oB1 LYS 219 HA -0.01 0.12 0.85 -0.75 4.32 4.51 3k6oB1 LYS 219 HB2 -0.08 -0.07 0.13 -0.04 1.87 1.80 3k6oB1 LYS 219 HB3 -0.03 0.13 -0.09 -0.04 1.79 1.75 3k6oB1 LYS 219 HG2 0.05 0.04 0.06 -0.04 1.46 1.57 3k6oB1 LYS 219 HG3 -0.09 -0.03 -0.25 -0.04 1.46 1.05 3k6oB1 LYS 219 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 3k6oB1 LYS 219 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3k6oB1 LYS 219 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 3k6oB1 LYS 219 HE3 -0.24 -0.00 -0.08 -0.04 2.99 2.63 3k6oB1 THR 220 H -0.06 0.17 0.15 -0.55 8.28 7.99 3k6oB1 THR 220 HA 0.06 0.30 0.96 -0.75 4.39 4.95 3k6oB1 THR 220 HB -0.06 -0.04 0.07 -0.04 4.32 4.26 3k6oB1 THR 220 HG23 -0.02 0.02 -0.26 -0.04 1.22 0.91 3k6oB1 TYR 221 H 0.32 0.63 0.27 -0.55 8.29 8.96 3k6oB1 TYR 221 HA -0.18 0.07 0.81 -0.75 4.56 4.50 3k6oB1 TYR 221 HB2 0.06 0.02 0.19 -0.04 3.06 3.28 3k6oB1 TYR 221 HB3 -0.23 0.04 -0.03 -0.04 2.98 2.72 3k6oB1 TYR 221 HD2 0.06 0.07 -0.01 -0.04 7.15 7.23 3k6oB1 TYR 221 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.81 3k6oB1 ILE 222 H -0.33 0.22 0.16 -0.55 8.25 7.75 3k6oB1 ILE 222 HA -0.10 0.25 1.00 -0.75 4.18 4.58 3k6oB1 ILE 222 HB -0.15 -0.03 0.08 -0.04 1.89 1.75 3k6oB1 ILE 222 HG12 -0.15 0.01 -0.22 -0.04 1.49 1.10 3k6oB1 ILE 222 HG13 -0.15 0.07 -0.21 -0.04 1.21 0.87 3k6oB1 ILE 222 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 3k6oB1 ILE 222 HD13 -0.14 -0.01 -0.04 -0.04 0.88 0.65 3k6oB1 PHE 223 H 0.13 0.70 0.26 -0.55 8.34 8.88 3k6oB1 PHE 223 HA 0.12 0.10 0.84 -0.75 4.62 4.92 3k6oB1 PHE 223 HB2 0.10 -0.05 0.15 -0.04 3.15 3.31 3k6oB1 PHE 223 HB3 0.17 0.05 0.07 -0.04 3.06 3.31 3k6oB1 PHE 223 HD2 0.14 -0.01 -0.04 -0.04 7.28 7.32 3k6oB1 PHE 223 HE2 0.17 0.01 -0.06 -0.04 7.38 7.46 3k6oB1 PHE 223 HZ 0.24 0.04 -0.05 -0.04 7.32 7.50 3k6oB1 SER 224 H 0.18 0.09 0.10 -0.55 8.46 8.29 3k6oB1 SER 224 HA -0.02 0.15 0.85 -0.75 4.49 4.71 3k6oB1 SER 224 HB2 0.08 0.19 0.14 -0.04 3.95 4.32 3k6oB1 SER 224 HB3 0.14 -0.07 0.11 -0.04 3.93 4.06 3k6oB1 TYR 225 H -0.06 0.74 0.18 -0.55 8.29 8.59 3k6oB1 TYR 225 HA 0.03 0.01 0.53 -0.75 4.56 4.37 3k6oB1 TYR 225 HB2 -0.07 0.12 -0.26 -0.04 3.06 2.81 3k6oB1 TYR 225 HB3 -0.01 -0.01 -0.04 -0.04 2.98 2.88 3k6oB1 TYR 225 HD2 0.01 0.17 -0.25 -0.04 7.15 7.03 3k6oB1 TYR 225 HE2 0.04 0.07 -0.31 -0.04 6.85 6.60 3k6oB1 PRO 226 HA 0.05 0.06 0.32 -0.51 4.44 4.35 3k6oB1 PRO 226 HB2 0.03 0.06 -0.13 -0.04 2.28 2.20 3k6oB1 PRO 226 HB3 0.02 0.06 0.06 -0.04 2.02 2.11 3k6oB1 PRO 226 HG2 0.05 -0.03 -0.07 -0.04 2.03 1.94 3k6oB1 PRO 226 HG3 0.04 0.01 0.03 -0.04 2.03 2.06 3k6oB1 PRO 226 HD2 0.06 0.09 0.27 -0.04 3.68 4.06 3k6oB1 PRO 226 HD3 0.05 0.11 0.21 -0.04 3.65 3.98 3k6oB1 LEU 227 H -0.00 0.14 0.10 -0.55 8.37 8.06 3k6oB1 LEU 227 HA 0.12 0.15 0.79 -0.75 4.35 4.66 3k6oB1 LEU 227 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 3k6oB1 LEU 227 HB3 0.10 -0.07 0.05 -0.04 1.64 1.68 3k6oB1 LEU 227 HG -0.08 -0.05 -0.02 -0.04 1.64 1.45 3k6oB1 LEU 227 HD13 0.02 0.06 -0.30 -0.04 0.93 0.67 3k6oB1 LEU 227 HD23 0.26 0.06 -0.10 -0.04 0.89 1.07 3k6oB1 THR 228 H 0.09 0.18 0.20 -0.55 8.28 8.20 3k6oB1 THR 228 HA 0.05 0.22 0.74 -0.75 4.39 4.64 3k6oB1 THR 228 HB 0.04 0.04 0.12 -0.04 4.32 4.48 3k6oB1 THR 228 HG23 0.05 0.05 -0.02 -0.04 1.22 1.27 3k6oB1 GLY 229 H 0.08 0.06 -0.11 -0.55 8.43 7.92 3k6oB1 GLY 229 HA2 0.08 0.05 0.32 -0.51 4.01 3.95 3k6oB1 GLY 229 HA3 0.05 0.25 0.80 -0.51 4.01 4.59 3k6oB1 GLU 230 H 0.06 0.02 -0.09 -0.55 8.60 8.04 3k6oB1 GLU 230 HA 0.02 0.17 0.39 -0.75 4.29 4.11 3k6oB1 GLU 230 HB2 0.07 -0.03 0.06 -0.04 2.09 2.15 3k6oB1 GLU 230 HB3 0.04 0.06 0.08 -0.04 1.99 2.12 3k6oB1 GLU 230 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 3k6oB1 GLU 230 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.22 3k6oB1 ASP 231 H 0.10 -0.09 -0.26 -0.55 8.40 7.61 3k6oB1 ASP 231 HA 0.14 0.14 0.56 -0.75 4.63 4.71 3k6oB1 ASP 231 HB2 0.21 0.02 0.03 -0.04 2.71 2.92 3k6oB1 ASP 231 HB3 0.28 0.07 0.13 -0.04 2.70 3.14 3k6oB1 VAL 232 H -0.03 0.18 -0.40 -0.55 8.24 7.44 3k6oB1 VAL 232 HA -0.85 0.12 0.35 -0.75 4.13 3.00 3k6oB1 VAL 232 HB -0.11 0.06 0.13 -0.04 2.12 2.16 3k6oB1 VAL 232 HG13 -0.22 0.04 -0.07 -0.04 0.97 0.68 3k6oB1 VAL 232 HG23 0.12 -0.06 0.01 -0.04 0.95 0.97 3k6oB1 PRO 233 HA -0.37 0.02 0.57 -0.51 4.44 4.15 3k6oB1 PRO 233 HB2 -1.10 0.05 -0.05 -0.04 2.28 1.13 3k6oB1 PRO 233 HB3 -0.39 0.01 0.14 -0.04 2.02 1.74 3k6oB1 PRO 233 HG2 -0.88 -0.00 0.03 -0.04 2.03 1.14 3k6oB1 PRO 233 HG3 -0.33 0.06 0.14 -0.04 2.03 1.86 3k6oB1 PRO 233 HD2 -2.10 0.01 0.17 -0.04 3.68 1.72 3k6oB1 PRO 233 HD3 -1.16 0.29 0.33 -0.04 3.65 3.07 3k6oB1 GLY 234 H -0.33 0.09 0.18 -0.55 8.43 7.82 3k6oB1 GLY 234 HA2 -0.24 0.12 0.78 -0.51 4.01 4.15 3k6oB1 GLY 234 HA3 -0.20 -0.02 0.35 -0.51 4.01 3.63 3k6oB1 PHE 235 H 0.02 0.26 0.21 -0.55 8.34 8.27 3k6oB1 PHE 235 HA 0.04 0.14 0.84 -0.75 4.62 4.89 3k6oB1 PHE 235 HB2 0.06 0.13 -0.02 -0.04 3.15 3.28 3k6oB1 PHE 235 HB3 0.16 -0.03 -0.05 -0.04 3.06 3.10 3k6oB1 PHE 235 HD2 0.14 0.01 -0.07 -0.04 7.28 7.31 3k6oB1 PHE 235 HE2 -0.10 0.00 -0.11 -0.04 7.38 7.13 3k6oB1 PHE 235 HZ -0.19 0.03 -0.12 -0.04 7.32 7.00 3k6oB1 ASN 236 H 0.21 0.13 0.17 -0.55 8.53 8.49 3k6oB1 ASN 236 HA 0.04 0.27 0.82 -0.75 4.76 5.14 3k6oB1 ASN 236 HB2 0.02 0.02 0.16 -0.04 2.88 3.04 3k6oB1 ASN 236 HB3 0.03 0.10 -0.02 -0.04 2.79 2.87 3k6oB1 ASN 236 HD21 0.04 0.04 -0.02 -0.04 7.03 7.06 3k6oB1 ASN 236 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 3k6oB1 PRO 237 HA -0.06 0.09 0.32 -0.51 4.44 4.28 3k6oB1 PRO 237 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 3k6oB1 PRO 237 HB3 -0.05 0.06 0.03 -0.04 2.02 2.03 3k6oB1 PRO 237 HG2 -0.02 0.07 0.05 -0.04 2.03 2.09 3k6oB1 PRO 237 HG3 -0.05 0.06 -0.00 -0.04 2.03 2.00 3k6oB1 PRO 237 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 3k6oB1 PRO 237 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 3k6oB1 LEU 238 H 0.02 0.12 -0.23 -0.55 8.37 7.73 3k6oB1 LEU 238 HA 0.01 0.07 0.37 -0.75 4.35 4.04 3k6oB1 LEU 238 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 3k6oB1 LEU 238 HB3 0.05 0.06 -0.08 -0.04 1.64 1.62 3k6oB1 LEU 238 HG 0.02 0.03 -0.01 -0.04 1.64 1.65 3k6oB1 LEU 238 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 3k6oB1 LEU 238 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3k6oB1 ASP 239 H 0.09 0.20 -0.29 -0.55 8.40 7.86 3k6oB1 ASP 239 HA 0.11 0.07 0.26 -0.75 4.63 4.31 3k6oB1 ASP 239 HB2 0.26 0.10 0.08 -0.04 2.71 3.10 3k6oB1 ASP 239 HB3 0.23 0.08 -0.04 -0.04 2.70 2.93 3k6oB1 LEU 240 H 0.04 0.17 -0.31 -0.55 8.37 7.72 3k6oB1 LEU 240 HA 0.25 0.11 0.38 -0.75 4.35 4.34 3k6oB1 LEU 240 HB2 -0.37 -0.01 -0.14 -0.04 1.64 1.08 3k6oB1 LEU 240 HB3 -0.12 0.03 0.02 -0.04 1.64 1.52 3k6oB1 LEU 240 HG -0.07 0.01 -0.40 -0.04 1.64 1.14 3k6oB1 LEU 240 HD13 0.01 0.02 -0.16 -0.04 0.93 0.75 3k6oB1 LEU 240 HD23 -0.21 -0.04 -0.31 -0.04 0.89 0.29 3k6oB1 ALA 241 H -0.00 0.49 -0.02 -0.55 8.40 8.32 3k6oB1 ALA 241 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 3k6oB1 ALA 241 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 3k6oB1 GLU 242 H 0.03 0.52 -0.27 -0.55 8.60 8.33 3k6oB1 GLU 242 HA 0.00 -0.02 0.31 -0.75 4.29 3.83 3k6oB1 GLU 242 HB2 0.03 0.18 0.02 -0.04 2.09 2.27 3k6oB1 GLU 242 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 3k6oB1 GLU 242 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 3k6oB1 GLU 242 HG3 0.03 0.17 -0.00 -0.04 2.34 2.49 3k6oB1 LEU 243 H 0.03 0.36 -0.47 -0.55 8.37 7.74 3k6oB1 LEU 243 HA -0.02 0.19 0.58 -0.75 4.35 4.34 3k6oB1 LEU 243 HB2 0.06 0.09 0.07 -0.04 1.64 1.81 3k6oB1 LEU 243 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 3k6oB1 LEU 243 HG -0.02 0.02 -0.07 -0.04 1.64 1.54 3k6oB1 LEU 243 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 3k6oB1 LEU 243 HD23 -0.10 0.05 -0.16 -0.04 0.89 0.63 3k6oB1 LYS 244 H -0.00 0.41 -0.27 -0.55 8.42 8.01 3k6oB1 LYS 244 HA -0.01 0.10 0.39 -0.75 4.32 4.04 3k6oB1 LYS 244 HB2 -0.02 0.11 0.12 -0.04 1.87 2.04 3k6oB1 LYS 244 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 3k6oB1 LYS 244 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.33 3k6oB1 LYS 244 HG3 -0.02 0.12 -0.05 -0.04 1.46 1.47 3k6oB1 LYS 244 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.54 3k6oB1 LYS 244 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 3k6oB1 LYS 244 HE2 -0.12 0.16 -0.06 -0.04 2.99 2.93 3k6oB1 LYS 244 HE3 -0.09 -0.08 -0.16 -0.04 2.99 2.62