============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 1 0.840 46.101 101.419 48.191 -99.200 -91.000 HIS 14 0.900 19.662 97.944 36.050 -99.200 -91.000 PHE 50 1.000 37.774 96.984 56.015 -99.200 -91.000 TYR 54 0.840 39.879 86.205 59.254 -99.200 -91.000 TYR 59 0.840 36.582 92.227 59.789 -99.200 -91.000 HIS 77 0.900 37.028 73.896 51.668 -99.200 -91.000 TRP 82 1.040 29.468 86.990 56.896 -99.200 -91.000 TRP6 82 1.020 30.296 89.193 57.100 -99.200 -91.000 HIS 87 0.900 20.936 89.375 62.334 -99.200 -91.000 PHE 88 1.000 28.941 96.380 62.425 -99.200 -91.000 TYR 114 0.840 25.843 90.255 53.784 -99.200 -91.000 PHE 117 1.000 28.306 86.857 46.084 -99.200 -91.000 PHE 122 1.000 33.108 72.676 58.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4iB1 TYR 9 HA -0.01 -0.08 0.21 -0.75 4.56 3.93 3k4iB1 TYR 9 HB2 -0.01 -0.03 0.07 -0.04 3.06 3.05 3k4iB1 TYR 9 HB3 -0.01 0.00 -0.07 -0.04 2.98 2.86 3k4iB1 TYR 9 HD2 -0.01 -0.01 0.04 -0.04 7.15 7.13 3k4iB1 TYR 9 HE2 -0.03 -0.02 0.03 -0.04 6.85 6.79 3k4iB1 THR 10 H 0.14 0.19 0.04 -0.55 8.28 8.09 3k4iB1 THR 10 HA 0.06 0.16 0.87 -0.75 4.39 4.73 3k4iB1 THR 10 HB 0.04 -0.06 -0.11 -0.04 4.32 4.15 3k4iB1 THR 10 HG23 0.02 0.04 -0.00 -0.04 1.22 1.25 3k4iB1 PRO 11 HA 0.03 0.09 0.55 -0.51 4.44 4.60 3k4iB1 PRO 11 HB2 0.02 -0.03 -0.10 -0.04 2.28 2.13 3k4iB1 PRO 11 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 3k4iB1 PRO 11 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 3k4iB1 PRO 11 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 3k4iB1 PRO 11 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 3k4iB1 PRO 11 HD3 0.04 0.18 0.16 -0.04 3.65 3.99 3k4iB1 ILE 12 H 0.02 0.19 0.18 -0.55 8.25 8.09 3k4iB1 ILE 12 HA 0.02 0.14 0.85 -0.75 4.18 4.43 3k4iB1 ILE 12 HB 0.02 0.01 0.07 -0.04 1.89 1.95 3k4iB1 ILE 12 HG12 0.02 -0.00 0.03 -0.04 1.49 1.49 3k4iB1 ILE 12 HG13 0.02 0.11 -0.18 -0.04 1.21 1.13 3k4iB1 ILE 12 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 3k4iB1 ILE 12 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3k4iB1 ALA 13 H 0.01 0.12 0.11 -0.55 8.40 8.10 3k4iB1 ALA 13 HA 0.01 0.13 0.47 -0.75 4.34 4.19 3k4iB1 ALA 13 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3k4iB1 GLN 14 H 0.01 0.20 0.21 -0.55 8.47 8.34 3k4iB1 GLN 14 HA 0.01 0.16 0.43 -0.75 4.36 4.21 3k4iB1 GLN 14 HB2 0.01 0.08 0.16 -0.04 2.15 2.36 3k4iB1 GLN 14 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 3k4iB1 GLN 14 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 3k4iB1 GLN 14 HG3 0.01 -0.04 -0.19 -0.04 2.39 2.14 3k4iB1 GLN 14 HE21 0.02 0.09 -0.01 -0.04 6.97 7.03 3k4iB1 GLN 14 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 3k4iB1 SER 15 H 0.01 0.09 -0.13 -0.55 8.46 7.88 3k4iB1 SER 15 HA 0.01 0.11 0.44 -0.75 4.49 4.30 3k4iB1 SER 15 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 3k4iB1 SER 15 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 3k4iB1 VAL 16 H 0.01 0.12 -0.45 -0.55 8.24 7.37 3k4iB1 VAL 16 HA 0.01 0.08 0.51 -0.75 4.13 3.97 3k4iB1 VAL 16 HB 0.01 0.15 0.07 -0.04 2.12 2.31 3k4iB1 VAL 16 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 3k4iB1 VAL 16 HG23 0.01 -0.03 0.00 -0.04 0.95 0.89 3k4iB1 LEU 17 H 0.01 0.42 -0.09 -0.55 8.37 8.17 3k4iB1 LEU 17 HA 0.01 0.04 0.42 -0.75 4.35 4.07 3k4iB1 LEU 17 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 3k4iB1 LEU 17 HB3 0.01 0.03 0.00 -0.04 1.64 1.65 3k4iB1 LEU 17 HG 0.01 0.06 -0.09 -0.04 1.64 1.58 3k4iB1 LEU 17 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 3k4iB1 LEU 17 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3k4iB1 ASP 18 H 0.01 0.38 -0.29 -0.55 8.40 7.96 3k4iB1 ASP 18 HA 0.02 0.08 0.31 -0.75 4.63 4.29 3k4iB1 ASP 18 HB2 0.01 0.01 0.14 -0.04 2.71 2.84 3k4iB1 ASP 18 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.64 3k4iB1 GLU 19 H 0.02 0.47 -0.10 -0.55 8.60 8.44 3k4iB1 GLU 19 HA 0.03 0.04 0.42 -0.75 4.29 4.02 3k4iB1 GLU 19 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 3k4iB1 GLU 19 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 3k4iB1 GLU 19 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.22 3k4iB1 GLU 19 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 3k4iB1 CYS 20 H 0.02 0.38 -0.45 -0.55 8.50 7.90 3k4iB1 CYS 20 HA 0.01 -0.03 0.28 -0.75 4.58 4.08 3k4iB1 CYS 20 HB2 0.01 0.26 0.14 -0.04 2.97 3.34 3k4iB1 CYS 20 HB3 0.00 0.09 -0.04 -0.04 2.97 2.98 3k4iB1 GLU 21 H 0.03 0.31 -0.45 -0.55 8.60 7.95 3k4iB1 GLU 21 HA -0.00 0.02 0.38 -0.75 4.29 3.94 3k4iB1 GLU 21 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 3k4iB1 GLU 21 HB3 0.09 0.02 0.02 -0.04 1.99 2.08 3k4iB1 GLU 21 HG2 0.04 -0.05 0.04 -0.04 2.34 2.32 3k4iB1 GLU 21 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 3k4iB1 HIS 22 H 0.11 0.38 -0.46 -0.55 8.41 7.89 3k4iB1 HIS 22 HA -0.00 0.21 0.93 -0.75 4.63 5.01 3k4iB1 HIS 22 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 3k4iB1 HIS 22 HB3 -0.00 -0.06 0.17 -0.04 3.20 3.26 3k4iB1 HIS 22 HD2 0.00 0.00 -0.15 -0.04 6.97 6.78 3k4iB1 HIS 22 HE1 0.00 -0.04 0.01 -0.04 7.75 7.67 3k4iB1 LEU 23 H 0.01 0.57 -0.27 -0.55 8.37 8.14 3k4iB1 LEU 23 HA 0.02 0.11 0.90 -0.75 4.35 4.63 3k4iB1 LEU 23 HB2 0.00 0.13 0.03 -0.04 1.64 1.76 3k4iB1 LEU 23 HB3 0.00 -0.14 0.02 -0.04 1.64 1.48 3k4iB1 LEU 23 HG 0.03 0.22 -0.22 -0.04 1.64 1.62 3k4iB1 LEU 23 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 3k4iB1 LEU 23 HD23 0.02 0.02 -0.14 -0.04 0.89 0.76 3k4iB1 ASP 24 H -0.00 0.05 0.16 -0.55 8.40 8.05 3k4iB1 ASP 24 HA -0.02 0.27 0.60 -0.75 4.63 4.72 3k4iB1 ASP 24 HB2 -0.01 -0.14 0.11 -0.04 2.71 2.63 3k4iB1 ASP 24 HB3 -0.01 -0.20 0.07 -0.04 2.70 2.52 3k4iB1 THR 25 H -0.03 0.20 0.06 -0.55 8.28 7.96 3k4iB1 THR 25 HA -0.04 0.20 0.48 -0.75 4.39 4.27 3k4iB1 THR 25 HB -0.04 0.04 -0.18 -0.04 4.32 4.10 3k4iB1 THR 25 HG23 -0.07 0.13 -0.14 -0.04 1.22 1.09 3k4iB1 ALA 26 H -0.01 0.08 -0.21 -0.55 8.40 7.71 3k4iB1 ALA 26 HA -0.01 0.13 0.44 -0.75 4.34 4.15 3k4iB1 ALA 26 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 3k4iB1 SER 27 H -0.01 0.05 -0.24 -0.55 8.46 7.72 3k4iB1 SER 27 HA -0.00 0.08 0.39 -0.75 4.49 4.20 3k4iB1 SER 27 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 3k4iB1 SER 27 HB3 0.00 0.19 0.10 -0.04 3.93 4.18 3k4iB1 LEU 28 H -0.01 0.45 -0.20 -0.55 8.37 8.06 3k4iB1 LEU 28 HA -0.01 0.05 0.39 -0.75 4.35 4.03 3k4iB1 LEU 28 HB2 -0.02 0.07 0.06 -0.04 1.64 1.70 3k4iB1 LEU 28 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.50 3k4iB1 LEU 28 HG -0.01 -0.12 -0.09 -0.04 1.64 1.37 3k4iB1 LEU 28 HD13 -0.02 0.07 -0.19 -0.04 0.93 0.75 3k4iB1 LEU 28 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 3k4iB1 SER 29 H -0.02 0.52 -0.23 -0.55 8.46 8.19 3k4iB1 SER 29 HA -0.01 0.02 0.43 -0.75 4.49 4.17 3k4iB1 SER 29 HB2 -0.02 0.06 0.08 -0.04 3.95 4.04 3k4iB1 SER 29 HB3 -0.01 0.07 0.12 -0.04 3.93 4.07 3k4iB1 ASP 30 H -0.01 0.56 -0.18 -0.55 8.40 8.23 3k4iB1 ASP 30 HA -0.01 0.00 0.44 -0.75 4.63 4.32 3k4iB1 ASP 30 HB2 -0.00 0.10 0.16 -0.04 2.71 2.92 3k4iB1 ASP 30 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.65 3k4iB1 ALA 31 H -0.01 0.42 -0.30 -0.55 8.40 7.97 3k4iB1 ALA 31 HA -0.00 0.01 0.39 -0.75 4.34 3.98 3k4iB1 ALA 31 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 3k4iB1 LEU 32 H -0.01 0.63 -0.03 -0.55 8.37 8.42 3k4iB1 LEU 32 HA -0.01 -0.03 0.42 -0.75 4.35 3.98 3k4iB1 LEU 32 HB2 -0.01 0.02 0.18 -0.04 1.64 1.78 3k4iB1 LEU 32 HB3 -0.01 0.07 -0.06 -0.04 1.64 1.60 3k4iB1 LEU 32 HG -0.01 0.09 0.04 -0.04 1.64 1.72 3k4iB1 LEU 32 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 3k4iB1 LEU 32 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 3k4iB1 ASP 33 H -0.01 0.65 -0.06 -0.55 8.40 8.44 3k4iB1 ASP 33 HA -0.01 0.01 0.47 -0.75 4.63 4.35 3k4iB1 ASP 33 HB2 -0.01 0.15 0.17 -0.04 2.71 2.99 3k4iB1 ASP 33 HB3 -0.00 -0.07 0.01 -0.04 2.70 2.59 3k4iB1 SER 34 H -0.01 0.48 -0.27 -0.55 8.46 8.12 3k4iB1 SER 34 HA -0.00 0.00 0.40 -0.75 4.49 4.13 3k4iB1 SER 34 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.95 3k4iB1 SER 34 HB3 -0.00 0.05 0.15 -0.04 3.93 4.08 3k4iB1 LEU 35 H -0.01 0.42 -0.52 -0.55 8.37 7.72 3k4iB1 LEU 35 HA -0.01 0.12 0.82 -0.75 4.35 4.53 3k4iB1 LEU 35 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 3k4iB1 LEU 35 HB3 -0.01 -0.07 0.14 -0.04 1.64 1.66 3k4iB1 LEU 35 HG -0.00 0.04 -0.18 -0.04 1.64 1.46 3k4iB1 LEU 35 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.75 3k4iB1 LEU 35 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3k4iB1 GLY 36 H -0.01 0.51 -0.23 -0.55 8.43 8.15 3k4iB1 GLY 36 HA2 -0.01 0.03 0.32 -0.51 4.01 3.85 3k4iB1 GLY 36 HA3 -0.01 0.01 0.51 -0.51 4.01 4.01 3k4iB1 ILE 37 H -0.01 0.59 -0.05 -0.55 8.25 8.23 3k4iB1 ILE 37 HA -0.01 0.14 0.89 -0.75 4.18 4.44 3k4iB1 ILE 37 HB -0.01 -0.01 0.02 -0.04 1.89 1.85 3k4iB1 ILE 37 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.36 3k4iB1 ILE 37 HG13 -0.01 0.09 -0.49 -0.04 1.21 0.76 3k4iB1 ILE 37 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.64 3k4iB1 ILE 37 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 3k4iB1 ASP 38 H -0.01 0.18 0.12 -0.55 8.40 8.14 3k4iB1 ASP 38 HA -0.01 0.07 0.83 -0.75 4.63 4.77 3k4iB1 ASP 38 HB2 -0.01 0.03 0.14 -0.04 2.71 2.84 3k4iB1 ASP 38 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.67 3k4iB1 GLY 39 H -0.01 0.06 0.18 -0.55 8.43 8.11 3k4iB1 GLY 39 HA2 -0.02 0.31 0.87 -0.51 4.01 4.66 3k4iB1 GLY 39 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 3k4iB1 GLY 40 H -0.02 -0.05 0.08 -0.55 8.43 7.90 3k4iB1 GLY 40 HA2 -0.03 0.20 0.29 -0.51 4.01 3.96 3k4iB1 GLY 40 HA3 -0.02 -0.05 0.28 -0.51 4.01 3.72 3k4iB1 LEU 41 H -0.03 0.54 0.26 -0.55 8.37 8.60 3k4iB1 LEU 41 HA -0.01 0.23 0.85 -0.75 4.35 4.67 3k4iB1 LEU 41 HB2 -0.03 -0.04 0.16 -0.04 1.64 1.69 3k4iB1 LEU 41 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.51 3k4iB1 LEU 41 HG -0.04 0.10 -0.20 -0.04 1.64 1.47 3k4iB1 LEU 41 HD13 -0.04 -0.03 -0.21 -0.04 0.93 0.60 3k4iB1 LEU 41 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.71 3k4iB1 PRO 42 HA 0.00 0.01 0.36 -0.51 4.44 4.31 3k4iB1 PRO 42 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 3k4iB1 PRO 42 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3k4iB1 PRO 42 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 3k4iB1 PRO 42 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 3k4iB1 PRO 42 HD2 -0.00 0.14 0.20 -0.04 3.68 3.97 3k4iB1 PRO 42 HD3 -0.01 0.22 -0.08 -0.04 3.65 3.74 3k4iB1 GLY 43 H 0.02 0.13 0.15 -0.55 8.43 8.18 3k4iB1 GLY 43 HA2 0.03 0.00 0.34 -0.51 4.01 3.87 3k4iB1 GLY 43 HA3 0.02 0.10 0.42 -0.51 4.01 4.04 3k4iB1 ILE 44 H 0.02 0.39 -0.45 -0.55 8.25 7.66 3k4iB1 ILE 44 HA 0.04 0.17 0.63 -0.75 4.18 4.26 3k4iB1 ILE 44 HB 0.02 0.01 0.08 -0.04 1.89 1.95 3k4iB1 ILE 44 HG12 0.01 0.13 -0.29 -0.04 1.49 1.29 3k4iB1 ILE 44 HG13 0.00 -0.07 -0.21 -0.04 1.21 0.90 3k4iB1 ILE 44 HG23 0.06 -0.01 -0.32 -0.04 0.93 0.61 3k4iB1 ILE 44 HD13 0.01 0.03 -0.21 -0.04 0.88 0.67 3k4iB1 ALA 45 H 0.06 0.60 0.13 -0.55 8.40 8.63 3k4iB1 ALA 45 HA 0.09 0.06 0.46 -0.75 4.34 4.19 3k4iB1 ALA 45 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 3k4iB1 SER 46 H 0.12 0.15 0.13 -0.55 8.46 8.32 3k4iB1 SER 46 HA -0.41 0.12 0.56 -0.75 4.49 4.00 3k4iB1 SER 46 HB2 0.17 0.16 0.02 -0.04 3.95 4.27 3k4iB1 SER 46 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 3k4iB1 GLN 47 H -0.39 0.68 0.38 -0.55 8.47 8.59 3k4iB1 GLN 47 HA -0.07 0.17 0.84 -0.75 4.36 4.54 3k4iB1 GLN 47 HB2 -0.12 0.05 -0.03 -0.04 2.15 2.00 3k4iB1 GLN 47 HB3 -0.04 -0.09 0.04 -0.04 2.02 1.89 3k4iB1 GLN 47 HG2 -0.07 0.13 -0.10 -0.04 2.40 2.33 3k4iB1 GLN 47 HG3 -0.01 -0.07 -0.15 -0.04 2.39 2.12 3k4iB1 GLN 47 HE21 0.02 -0.05 -0.16 -0.04 6.97 6.74 3k4iB1 GLN 47 HE22 0.01 0.24 -0.07 -0.04 7.69 7.83 3k4iB1 VAL 48 H -0.27 0.12 -0.04 -0.55 8.24 7.51 3k4iB1 VAL 48 HA -0.07 0.22 0.93 -0.75 4.13 4.46 3k4iB1 VAL 48 HB -0.18 -0.05 0.05 -0.04 2.12 1.90 3k4iB1 VAL 48 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.76 3k4iB1 VAL 48 HG23 -0.07 0.03 -0.21 -0.04 0.95 0.66 3k4iB1 PRO 49 HA -0.03 -0.05 0.30 -0.51 4.44 4.15 3k4iB1 PRO 49 HB2 -0.02 0.03 0.08 -0.04 2.28 2.34 3k4iB1 PRO 49 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 3k4iB1 PRO 49 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 3k4iB1 PRO 49 HG3 -0.02 0.04 -0.00 -0.04 2.03 2.01 3k4iB1 PRO 49 HD2 -0.03 0.09 0.16 -0.04 3.68 3.87 3k4iB1 PRO 49 HD3 -0.04 0.27 -0.00 -0.04 3.65 3.84 3k4iB1 GLY 50 H -0.02 0.06 0.21 -0.55 8.43 8.14 3k4iB1 GLY 50 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 3k4iB1 GLY 50 HA3 -0.01 0.12 0.41 -0.51 4.01 4.01 3k4iB1 THR 51 H -0.05 0.24 -0.08 -0.55 8.28 7.84 3k4iB1 THR 51 HA -0.01 0.25 0.89 -0.75 4.39 4.77 3k4iB1 THR 51 HB -0.07 0.04 -0.04 -0.04 4.32 4.21 3k4iB1 THR 51 HG23 -0.06 0.04 -0.36 -0.04 1.22 0.80 3k4iB1 ARG 52 H 0.02 0.39 0.28 -0.55 8.46 8.59 3k4iB1 ARG 52 HA 0.18 0.13 0.58 -0.75 4.34 4.48 3k4iB1 ARG 52 HB2 -0.01 0.09 0.20 -0.04 1.90 2.14 3k4iB1 ARG 52 HB3 0.02 -0.12 0.08 -0.04 1.80 1.75 3k4iB1 ARG 52 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3k4iB1 ARG 52 HG3 -0.02 0.03 -0.08 -0.04 1.67 1.57 3k4iB1 ARG 52 HD2 -0.04 -0.08 -0.03 -0.04 3.22 3.03 3k4iB1 ARG 52 HD3 -0.06 0.02 0.00 -0.04 3.22 3.14 3k4iB1 CYS 53 H -0.04 0.52 0.34 -0.55 8.50 8.77 3k4iB1 CYS 53 HA -0.02 0.13 0.49 -0.75 4.58 4.42 3k4iB1 CYS 53 HB2 -0.04 -0.02 -0.10 -0.04 2.97 2.77 3k4iB1 CYS 53 HB3 -0.02 0.26 0.01 -0.04 2.97 3.18 3k4iB1 VAL 54 H -0.02 0.32 0.15 -0.55 8.24 8.14 3k4iB1 VAL 54 HA -0.05 0.13 0.69 -0.75 4.13 4.14 3k4iB1 VAL 54 HB -0.01 -0.00 0.07 -0.04 2.12 2.14 3k4iB1 VAL 54 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 3k4iB1 VAL 54 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 3k4iB1 GLY 55 H -0.02 0.30 0.19 -0.55 8.43 8.35 3k4iB1 GLY 55 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 3k4iB1 GLY 55 HA3 0.01 0.15 0.34 -0.51 4.01 4.00 3k4iB1 ILE 56 H 0.04 0.49 0.26 -0.55 8.25 8.49 3k4iB1 ILE 56 HA 0.02 0.26 0.61 -0.75 4.18 4.32 3k4iB1 ILE 56 HB 0.06 0.01 0.04 -0.04 1.89 1.96 3k4iB1 ILE 56 HG12 0.03 -0.00 0.01 -0.04 1.49 1.49 3k4iB1 ILE 56 HG13 0.03 -0.02 -0.00 -0.04 1.21 1.18 3k4iB1 ILE 56 HG23 0.04 0.04 -0.14 -0.04 0.93 0.83 3k4iB1 ILE 56 HD13 0.02 0.02 -0.10 -0.04 0.88 0.79 3k4iB1 ALA 57 H 0.03 0.68 0.25 -0.55 8.40 8.81 3k4iB1 ALA 57 HA 0.05 0.29 0.38 -0.75 4.34 4.30 3k4iB1 ALA 57 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 3k4iB1 PHE 58 H 0.20 0.63 0.36 -0.55 8.34 8.98 3k4iB1 PHE 58 HA 0.00 0.06 0.74 -0.75 4.62 4.67 3k4iB1 PHE 58 HB2 0.05 0.09 0.07 -0.04 3.15 3.33 3k4iB1 PHE 58 HB3 0.08 -0.05 0.10 -0.04 3.06 3.15 3k4iB1 PHE 58 HD2 0.05 -0.01 -0.18 -0.04 7.28 7.10 3k4iB1 PHE 58 HE2 0.03 0.02 -0.12 -0.04 7.38 7.28 3k4iB1 PHE 58 HZ 0.10 -0.01 -0.09 -0.04 7.32 7.28 3k4iB1 THR 59 H -0.43 0.09 0.17 -0.55 8.28 7.55 3k4iB1 THR 59 HA -0.02 0.38 0.75 -0.75 4.39 4.75 3k4iB1 THR 59 HB -0.08 0.04 -0.00 -0.04 4.32 4.24 3k4iB1 THR 59 HG23 -0.05 0.02 -0.24 -0.04 1.22 0.91 3k4iB1 VAL 60 H -0.04 0.51 0.40 -0.55 8.24 8.56 3k4iB1 VAL 60 HA -0.23 0.18 1.05 -0.75 4.13 4.37 3k4iB1 VAL 60 HB -0.05 -0.07 0.13 -0.04 2.12 2.09 3k4iB1 VAL 60 HG13 -0.62 -0.00 -0.10 -0.04 0.97 0.20 3k4iB1 VAL 60 HG23 -0.32 0.02 -0.25 -0.04 0.95 0.36 3k4iB1 GLN 61 H -0.20 0.67 0.35 -0.55 8.47 8.75 3k4iB1 GLN 61 HA -0.00 0.15 1.13 -0.75 4.36 4.89 3k4iB1 GLN 61 HB2 -0.05 0.01 0.00 -0.04 2.15 2.07 3k4iB1 GLN 61 HB3 -0.08 -0.08 0.18 -0.04 2.02 1.99 3k4iB1 GLN 61 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 3k4iB1 GLN 61 HG3 -0.01 0.11 -0.18 -0.04 2.39 2.26 3k4iB1 GLN 61 HE21 0.04 -0.22 0.07 -0.04 6.97 6.82 3k4iB1 GLN 61 HE22 0.06 0.58 0.25 -0.04 7.69 8.53 3k4iB1 TYR 62 H 0.19 0.65 0.39 -0.55 8.29 8.96 3k4iB1 TYR 62 HA 0.01 0.14 0.98 -0.75 4.56 4.93 3k4iB1 TYR 62 HB2 0.02 0.04 0.15 -0.04 3.06 3.23 3k4iB1 TYR 62 HB3 0.02 -0.03 -0.03 -0.04 2.98 2.90 3k4iB1 TYR 62 HD2 0.03 0.07 -0.42 -0.04 7.15 6.78 3k4iB1 TYR 62 HE2 0.07 -0.02 -0.15 -0.04 6.85 6.72 3k4iB1 GLN 63 H 0.15 0.66 0.31 -0.55 8.47 9.04 3k4iB1 GLN 63 HA 0.07 0.12 0.61 -0.75 4.36 4.40 3k4iB1 GLN 63 HB2 0.03 0.05 0.08 -0.04 2.15 2.27 3k4iB1 GLN 63 HB3 0.03 0.00 -0.09 -0.04 2.02 1.92 3k4iB1 GLN 63 HG2 0.03 0.02 -0.13 -0.04 2.40 2.28 3k4iB1 GLN 63 HG3 0.04 0.07 -0.17 -0.04 2.39 2.29 3k4iB1 GLN 63 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 3k4iB1 GLN 63 HE22 0.01 0.03 -0.09 -0.04 7.69 7.60 3k4iB1 PRO 64 HA 0.05 0.17 0.51 -0.51 4.44 4.65 3k4iB1 PRO 64 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 3k4iB1 PRO 64 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 3k4iB1 PRO 64 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 3k4iB1 PRO 64 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 3k4iB1 PRO 64 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 3k4iB1 PRO 64 HD3 0.04 0.12 0.18 -0.04 3.65 3.95 3k4iB1 VAL 65 H 0.04 0.36 -0.04 -0.55 8.24 8.04 3k4iB1 VAL 65 HA 0.04 0.11 0.06 -0.75 4.13 3.58 3k4iB1 VAL 65 HB 0.03 -0.00 -0.06 -0.04 2.12 2.04 3k4iB1 VAL 65 HG13 0.04 -0.05 -0.38 -0.04 0.97 0.54 3k4iB1 VAL 65 HG23 0.03 0.11 -0.14 -0.04 0.95 0.91 3k4iB1 ASN 76 HA -0.03 0.04 0.14 -0.75 4.76 4.15 3k4iB1 ASN 76 HB2 0.08 -0.10 0.15 -0.04 2.88 2.98 3k4iB1 ASN 76 HB3 -0.02 0.05 0.08 -0.04 2.79 2.86 3k4iB1 ASN 76 HD21 -0.21 0.02 -0.04 -0.04 7.03 6.76 3k4iB1 ASN 76 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 3k4iB1 TYR 77 H 0.09 0.12 0.06 -0.55 8.29 8.02 3k4iB1 TYR 77 HA -0.00 0.13 0.29 -0.75 4.56 4.23 3k4iB1 TYR 77 HB2 0.14 0.04 0.03 -0.04 3.06 3.23 3k4iB1 TYR 77 HB3 0.03 -0.00 0.04 -0.04 2.98 3.01 3k4iB1 TYR 77 HD2 0.04 -0.01 -0.17 -0.04 7.15 6.97 3k4iB1 TYR 77 HE2 0.18 0.03 -0.10 -0.04 6.85 6.91 3k4iB1 ILE 78 H -0.74 0.11 -0.42 -0.55 8.25 6.65 3k4iB1 ILE 78 HA -0.49 0.07 0.07 -0.75 4.18 3.07 3k4iB1 ILE 78 HB -0.89 -0.05 -0.01 -0.04 1.89 0.89 3k4iB1 ILE 78 HG12 -0.39 0.08 -0.12 -0.04 1.49 1.01 3k4iB1 ILE 78 HG13 -0.17 0.01 -0.01 -0.04 1.21 1.00 3k4iB1 ILE 78 HG23 -1.15 0.03 -0.17 -0.04 0.93 -0.41 3k4iB1 ILE 78 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.62 3k4iB1 ASP 79 H -0.34 0.21 -0.34 -0.55 8.40 7.39 3k4iB1 ASP 79 HA -0.00 0.08 0.37 -0.75 4.63 4.32 3k4iB1 ASP 79 HB2 -0.09 0.08 0.01 -0.04 2.71 2.67 3k4iB1 ASP 79 HB3 -0.01 0.00 -0.00 -0.04 2.70 2.65 3k4iB1 GLN 80 H -0.05 0.45 -0.35 -0.55 8.47 7.97 3k4iB1 GLN 80 HA 0.05 0.10 0.60 -0.75 4.36 4.35 3k4iB1 GLN 80 HB2 0.20 0.10 0.04 -0.04 2.15 2.46 3k4iB1 GLN 80 HB3 0.19 -0.05 0.08 -0.04 2.02 2.20 3k4iB1 GLN 80 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.38 3k4iB1 GLN 80 HG3 0.06 -0.03 -0.05 -0.04 2.39 2.33 3k4iB1 GLN 80 HE21 0.10 -0.03 -0.01 -0.04 6.97 6.99 3k4iB1 GLN 80 HE22 0.14 0.02 -0.00 -0.04 7.69 7.81 3k4iB1 VAL 81 H -0.15 0.40 -0.24 -0.55 8.24 7.70 3k4iB1 VAL 81 HA -0.54 0.04 0.31 -0.75 4.13 3.18 3k4iB1 VAL 81 HB -0.11 0.09 0.09 -0.04 2.12 2.15 3k4iB1 VAL 81 HG13 -0.21 0.02 -0.14 -0.04 0.97 0.61 3k4iB1 VAL 81 HG23 -0.96 -0.04 -0.07 -0.04 0.95 -0.15 3k4iB1 PRO 82 HA 0.04 0.02 0.47 -0.51 4.44 4.47 3k4iB1 PRO 82 HB2 0.08 0.03 -0.02 -0.04 2.28 2.33 3k4iB1 PRO 82 HB3 0.06 -0.01 0.12 -0.04 2.02 2.14 3k4iB1 PRO 82 HG2 0.14 -0.03 0.08 -0.04 2.03 2.18 3k4iB1 PRO 82 HG3 0.10 0.06 0.11 -0.04 2.03 2.27 3k4iB1 PRO 82 HD2 0.19 -0.00 0.18 -0.04 3.68 4.01 3k4iB1 PRO 82 HD3 0.18 0.26 0.32 -0.04 3.65 4.37 3k4iB1 SER 83 H 0.03 0.05 0.18 -0.55 8.46 8.18 3k4iB1 SER 83 HA 0.04 0.21 0.58 -0.75 4.49 4.56 3k4iB1 SER 83 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 3k4iB1 SER 83 HB3 0.02 -0.09 0.09 -0.04 3.93 3.91 3k4iB1 GLY 84 H 0.05 0.78 0.36 -0.55 8.43 9.08 3k4iB1 GLY 84 HA2 0.04 0.05 0.44 -0.51 4.01 4.02 3k4iB1 GLY 84 HA3 0.04 0.01 0.62 -0.51 4.01 4.17 3k4iB1 SER 85 H 0.06 0.34 -0.11 -0.55 8.46 8.21 3k4iB1 SER 85 HA 0.08 0.10 0.63 -0.75 4.49 4.55 3k4iB1 SER 85 HB2 0.07 -0.00 0.01 -0.04 3.95 3.98 3k4iB1 SER 85 HB3 0.15 -0.05 -0.06 -0.04 3.93 3.93 3k4iB1 VAL 86 H 0.07 0.59 -0.01 -0.55 8.24 8.34 3k4iB1 VAL 86 HA 0.03 0.17 0.63 -0.75 4.13 4.20 3k4iB1 VAL 86 HB 0.00 -0.02 -0.28 -0.04 2.12 1.78 3k4iB1 VAL 86 HG13 -0.05 -0.00 -0.48 -0.04 0.97 0.40 3k4iB1 VAL 86 HG23 -0.03 -0.00 -0.37 -0.04 0.95 0.51 3k4iB1 ILE 87 H 0.05 0.43 0.14 -0.55 8.25 8.32 3k4iB1 ILE 87 HA 0.22 0.19 0.71 -0.75 4.18 4.54 3k4iB1 ILE 87 HB -0.00 -0.02 0.14 -0.04 1.89 1.97 3k4iB1 ILE 87 HG12 0.23 0.01 -0.05 -0.04 1.49 1.64 3k4iB1 ILE 87 HG13 0.16 -0.00 -0.07 -0.04 1.21 1.25 3k4iB1 ILE 87 HG23 0.31 -0.01 -0.20 -0.04 0.93 0.99 3k4iB1 ILE 87 HD13 0.46 -0.00 -0.08 -0.04 0.88 1.21 3k4iB1 VAL 88 H 0.11 0.71 0.34 -0.55 8.24 8.85 3k4iB1 VAL 88 HA 0.01 0.27 0.93 -0.75 4.13 4.58 3k4iB1 VAL 88 HB 0.02 -0.09 0.05 -0.04 2.12 2.05 3k4iB1 VAL 88 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.72 3k4iB1 VAL 88 HG23 0.00 0.04 -0.24 -0.04 0.95 0.71 3k4iB1 SER 89 H 0.05 0.75 0.30 -0.55 8.46 9.02 3k4iB1 SER 89 HA 0.09 0.21 1.11 -0.75 4.49 5.15 3k4iB1 SER 89 HB2 0.16 -0.03 0.02 -0.04 3.95 4.06 3k4iB1 SER 89 HB3 0.33 -0.00 -0.11 -0.04 3.93 4.11 3k4iB1 SER 90 H 0.09 0.81 0.43 -0.55 8.46 9.25 3k4iB1 SER 90 HA 0.05 0.06 1.16 -0.75 4.49 5.01 3k4iB1 SER 90 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 3k4iB1 SER 90 HB3 0.04 0.03 0.30 -0.04 3.93 4.26 3k4iB1 ASN 91 H 0.03 0.55 0.23 -0.55 8.53 8.79 3k4iB1 ASN 91 HA 0.10 0.18 0.75 -0.75 4.76 5.03 3k4iB1 ASN 91 HB2 -0.12 -0.01 -0.17 -0.04 2.88 2.54 3k4iB1 ASN 91 HB3 -0.06 0.04 0.11 -0.04 2.79 2.85 3k4iB1 ASN 91 HD21 -0.06 -0.02 -0.18 -0.04 7.03 6.74 3k4iB1 ASN 91 HD22 -0.09 0.07 -0.10 -0.04 7.74 7.57 3k4iB1 SER 92 H 0.03 0.11 -0.01 -0.55 8.46 8.04 3k4iB1 SER 92 HA 0.01 0.04 0.35 -0.75 4.49 4.13 3k4iB1 SER 92 HB2 0.01 0.08 -0.05 -0.04 3.95 3.95 3k4iB1 SER 92 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 3k4iB1 GLY 93 H -0.02 0.30 -0.41 -0.55 8.43 7.75 3k4iB1 GLY 93 HA2 -0.08 -0.07 -0.13 -0.51 4.01 3.21 3k4iB1 GLY 93 HA3 -0.03 0.03 0.26 -0.51 4.01 3.77 3k4iB1 ARG 94 H -0.06 0.45 -0.21 -0.55 8.46 8.09 3k4iB1 ARG 94 HA -0.02 0.04 0.36 -0.75 4.34 3.97 3k4iB1 ARG 94 HB2 -0.04 0.07 0.10 -0.04 1.90 1.99 3k4iB1 ARG 94 HB3 -0.01 -0.21 -0.00 -0.04 1.80 1.53 3k4iB1 ARG 94 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 3k4iB1 ARG 94 HG3 -0.00 0.13 -0.02 -0.04 1.67 1.74 3k4iB1 ARG 94 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 3k4iB1 ARG 94 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 3k4iB1 HIS 95 H 0.04 0.11 0.18 -0.55 8.41 8.20 3k4iB1 HIS 95 HA -0.10 0.22 0.84 -0.75 4.63 4.84 3k4iB1 HIS 95 HB2 -0.13 -0.02 0.07 -0.04 3.26 3.15 3k4iB1 HIS 95 HB3 -0.26 0.00 0.08 -0.04 3.20 2.98 3k4iB1 HIS 95 HD2 -0.10 -0.05 -0.11 -0.04 6.97 6.67 3k4iB1 HIS 95 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 3k4iB1 ASP 96 H 0.01 0.04 -0.03 -0.55 8.40 7.87 3k4iB1 ASP 96 HA -0.01 0.18 0.57 -0.75 4.63 4.62 3k4iB1 ASP 96 HB2 0.09 0.03 0.11 -0.04 2.71 2.90 3k4iB1 ASP 96 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 3k4iB1 CYS 97 H 0.09 0.16 -0.37 -0.55 8.50 7.84 3k4iB1 CYS 97 HA 0.20 0.28 0.30 -0.75 4.58 4.60 3k4iB1 CYS 97 HB2 0.04 -0.01 -0.27 -0.04 2.97 2.69 3k4iB1 CYS 97 HB3 0.08 0.16 -0.27 -0.04 2.97 2.90 3k4iB1 THR 98 H 0.05 0.39 0.04 -0.55 8.28 8.21 3k4iB1 THR 98 HA 0.05 0.35 0.85 -0.75 4.39 4.88 3k4iB1 THR 98 HB 0.09 -0.14 -0.04 -0.04 4.32 4.19 3k4iB1 THR 98 HG23 0.15 0.06 -0.70 -0.04 1.22 0.69 3k4iB1 VAL 99 H 0.05 0.46 0.18 -0.55 8.24 8.38 3k4iB1 VAL 99 HA -0.05 0.12 0.79 -0.75 4.13 4.24 3k4iB1 VAL 99 HB -0.37 -0.02 0.05 -0.04 2.12 1.74 3k4iB1 VAL 99 HG13 -0.67 0.00 -0.33 -0.04 0.97 -0.07 3k4iB1 VAL 99 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 3k4iB1 TRP 100 H 0.18 0.17 -0.00 -0.55 7.97 7.77 3k4iB1 TRP 100 HA 0.06 0.09 0.42 -0.75 4.62 4.42 3k4iB1 TRP 100 HB2 0.09 0.12 -0.22 -0.04 3.23 3.18 3k4iB1 TRP 100 HB3 0.06 -0.07 -0.03 -0.04 3.23 3.15 3k4iB1 TRP 100 HD1 0.06 -0.04 -0.24 -0.04 7.22 6.96 3k4iB1 TRP 100 HE1 -0.08 0.00 -0.08 -0.04 10.20 10.01 3k4iB1 TRP 100 HE3 0.18 0.09 0.02 -0.04 7.59 7.84 3k4iB1 TRP 100 HZ2 -0.35 0.02 -0.07 -0.04 7.44 7.00 3k4iB1 TRP 100 HZ3 0.19 -0.03 -0.08 -0.04 7.13 7.16 3k4iB1 TRP 100 HH2 0.08 -0.00 -0.11 -0.04 7.19 7.11 3k4iB1 GLY 101 H -0.66 0.23 0.04 -0.55 8.43 7.49 3k4iB1 GLY 101 HA2 -0.01 0.32 0.40 -0.51 4.01 4.20 3k4iB1 GLY 101 HA3 -0.12 -0.09 0.30 -0.51 4.01 3.59 3k4iB1 ASP 102 H -0.07 0.07 0.08 -0.55 8.40 7.93 3k4iB1 ASP 102 HA -0.06 0.16 0.33 -0.75 4.63 4.30 3k4iB1 ASP 102 HB2 0.11 0.07 -0.00 -0.04 2.71 2.85 3k4iB1 ASP 102 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 3k4iB1 ILE 103 H -0.12 0.02 -0.13 -0.55 8.25 7.47 3k4iB1 ILE 103 HA -0.04 0.10 0.22 -0.75 4.18 3.71 3k4iB1 ILE 103 HB -0.16 -0.02 0.04 -0.04 1.89 1.71 3k4iB1 ILE 103 HG12 -0.07 0.06 0.00 -0.04 1.49 1.44 3k4iB1 ILE 103 HG13 -0.07 -0.10 0.02 -0.04 1.21 1.02 3k4iB1 ILE 103 HG23 -0.12 0.02 0.03 -0.04 0.93 0.83 3k4iB1 ILE 103 HD13 -0.08 0.01 0.00 -0.04 0.88 0.78 3k4iB1 THR 105 HA -0.14 -0.04 0.26 -0.75 4.39 3.71 3k4iB1 THR 105 HB -0.20 -0.00 0.02 -0.04 4.32 4.09 3k4iB1 THR 105 HG23 -0.21 -0.00 -0.22 -0.04 1.22 0.75 3k4iB1 HIS 106 H -0.07 0.65 -0.44 -0.55 8.41 8.01 3k4iB1 HIS 106 HA -0.06 0.03 0.44 -0.75 4.63 4.29 3k4iB1 HIS 106 HB2 -0.07 0.08 0.12 -0.04 3.26 3.36 3k4iB1 HIS 106 HB3 -0.05 -0.04 0.01 -0.04 3.20 3.08 3k4iB1 HIS 106 HD2 -0.07 0.05 -0.13 -0.04 6.97 6.79 3k4iB1 HIS 106 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 3k4iB1 PHE 107 H 0.07 0.60 0.28 -0.55 8.34 8.74 3k4iB1 PHE 107 HA -0.04 0.05 0.44 -0.75 4.62 4.31 3k4iB1 PHE 107 HB2 -0.13 0.02 0.06 -0.04 3.15 3.06 3k4iB1 PHE 107 HB3 -0.17 -0.04 -0.08 -0.04 3.06 2.73 3k4iB1 PHE 107 HD2 -0.06 -0.01 -0.24 -0.04 7.28 6.92 3k4iB1 PHE 107 HE2 -0.06 0.09 -0.11 -0.04 7.38 7.26 3k4iB1 PHE 107 HZ -0.06 0.06 -0.10 -0.04 7.32 7.18 3k4iB1 ALA 108 H 0.09 0.15 -0.29 -0.55 8.40 7.80 3k4iB1 ALA 108 HA 0.20 0.01 0.27 -0.75 4.34 4.07 3k4iB1 ALA 108 HB3 0.19 0.05 -0.00 -0.04 1.41 1.61 3k4iB1 LEU 109 H -0.06 0.50 -0.18 -0.55 8.37 8.09 3k4iB1 LEU 109 HA 0.06 0.09 0.35 -0.75 4.35 4.10 3k4iB1 LEU 109 HB2 -0.03 0.04 0.11 -0.04 1.64 1.71 3k4iB1 LEU 109 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 3k4iB1 LEU 109 HG -0.10 0.09 0.03 -0.04 1.64 1.62 3k4iB1 LEU 109 HD13 -0.08 -0.04 -0.08 -0.04 0.93 0.69 3k4iB1 LEU 109 HD23 0.18 0.01 -0.03 -0.04 0.89 1.01 3k4iB1 ALA 110 H -0.11 0.38 -0.29 -0.55 8.40 7.84 3k4iB1 ALA 110 HA -0.07 0.09 0.72 -0.75 4.34 4.33 3k4iB1 ALA 110 HB3 -0.15 -0.02 0.12 -0.04 1.41 1.32 3k4iB1 ASN 111 H -0.15 0.38 -0.31 -0.55 8.53 7.90 3k4iB1 ASN 111 HA -0.14 0.16 0.94 -0.75 4.76 4.96 3k4iB1 ASN 111 HB2 -0.37 0.07 0.02 -0.04 2.88 2.56 3k4iB1 ASN 111 HB3 -0.14 -0.01 0.15 -0.04 2.79 2.74 3k4iB1 ASN 111 HD21 -1.08 -0.10 -0.10 -0.04 7.03 5.70 3k4iB1 ASN 111 HD22 -1.15 0.52 -0.00 -0.04 7.74 7.06 3k4iB1 GLY 112 H -0.02 0.24 -0.09 -0.55 8.43 8.01 3k4iB1 GLY 112 HA2 0.03 0.06 0.30 -0.51 4.01 3.90 3k4iB1 GLY 112 HA3 0.02 -0.05 0.36 -0.51 4.01 3.83 3k4iB1 ILE 113 H 0.08 0.43 -0.13 -0.55 8.25 8.08 3k4iB1 ILE 113 HA 0.11 0.07 0.76 -0.75 4.18 4.36 3k4iB1 ILE 113 HB 0.23 -0.10 0.09 -0.04 1.89 2.07 3k4iB1 ILE 113 HG12 0.11 0.06 -0.11 -0.04 1.49 1.50 3k4iB1 ILE 113 HG13 0.10 0.13 -0.22 -0.04 1.21 1.18 3k4iB1 ILE 113 HG23 0.23 -0.02 -0.11 -0.04 0.93 0.98 3k4iB1 ILE 113 HD13 0.28 -0.01 -0.11 -0.04 0.88 1.00 3k4iB1 LYS 114 H 0.09 0.71 0.29 -0.55 8.42 8.96 3k4iB1 LYS 114 HA 0.08 0.09 0.20 -0.75 4.32 3.94 3k4iB1 LYS 114 HB2 0.02 0.04 -0.09 -0.04 1.87 1.80 3k4iB1 LYS 114 HB3 0.01 -0.08 0.04 -0.04 1.79 1.72 3k4iB1 LYS 114 HG2 0.05 -0.02 -0.08 -0.04 1.46 1.36 3k4iB1 LYS 114 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 3k4iB1 LYS 114 HD2 0.02 0.05 0.17 -0.04 1.69 1.88 3k4iB1 LYS 114 HD3 0.01 0.02 0.14 -0.04 1.68 1.81 3k4iB1 LYS 114 HE2 0.03 -0.03 0.06 -0.04 2.99 3.01 3k4iB1 LYS 114 HE3 0.02 -0.05 0.08 -0.04 2.99 3.00 3k4iB1 GLY 115 H 0.06 0.19 0.12 -0.55 8.43 8.25 3k4iB1 GLY 115 HA2 -0.72 0.10 0.36 -0.51 4.01 3.24 3k4iB1 GLY 115 HA3 -0.16 0.07 0.38 -0.51 4.01 3.79 3k4iB1 THR 116 H -0.26 0.67 0.29 -0.55 8.28 8.43 3k4iB1 THR 116 HA -0.18 0.28 0.92 -0.75 4.39 4.66 3k4iB1 THR 116 HB -0.82 -0.06 -0.01 -0.04 4.32 3.39 3k4iB1 THR 116 HG23 -0.54 -0.01 -0.22 -0.04 1.22 0.41 3k4iB1 VAL 117 H -0.07 0.78 0.29 -0.55 8.24 8.69 3k4iB1 VAL 117 HA 0.06 0.20 0.85 -0.75 4.13 4.49 3k4iB1 VAL 117 HB -0.03 -0.02 0.07 -0.04 2.12 2.09 3k4iB1 VAL 117 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.62 3k4iB1 VAL 117 HG23 -0.14 0.01 -0.32 -0.04 0.95 0.45 3k4iB1 ILE 118 H 0.03 0.61 0.22 -0.55 8.25 8.56 3k4iB1 ILE 118 HA 0.03 0.23 1.07 -0.75 4.18 4.76 3k4iB1 ILE 118 HB 0.02 0.00 0.02 -0.04 1.89 1.89 3k4iB1 ILE 118 HG12 0.05 0.02 -0.31 -0.04 1.49 1.22 3k4iB1 ILE 118 HG13 -0.05 0.00 -0.48 -0.04 1.21 0.64 3k4iB1 ILE 118 HG23 0.02 -0.02 -0.48 -0.04 0.93 0.41 3k4iB1 ILE 118 HD13 0.09 -0.01 -0.32 -0.04 0.88 0.59 3k4iB1 ASP 119 H 0.02 0.59 0.22 -0.55 8.40 8.69 3k4iB1 ASP 119 HA -0.01 0.17 0.75 -0.75 4.63 4.79 3k4iB1 ASP 119 HB2 0.01 0.10 0.10 -0.04 2.71 2.87 3k4iB1 ASP 119 HB3 0.02 -0.18 0.39 -0.04 2.70 2.89 3k4iB1 GLY 120 H -0.05 0.47 0.03 -0.55 8.43 8.33 3k4iB1 GLY 120 HA2 -0.18 0.16 0.17 -0.51 4.01 3.65 3k4iB1 GLY 120 HA3 -0.07 0.06 0.31 -0.51 4.01 3.79 3k4iB1 VAL 121 H -0.05 0.30 0.12 -0.55 8.24 8.06 3k4iB1 VAL 121 HA 0.01 0.16 0.89 -0.75 4.13 4.44 3k4iB1 VAL 121 HB 0.10 0.00 -0.32 -0.04 2.12 1.86 3k4iB1 VAL 121 HG13 -0.07 -0.01 -0.47 -0.04 0.97 0.38 3k4iB1 VAL 121 HG23 0.05 0.05 -0.22 -0.04 0.95 0.79 3k4iB1 ALA 122 H 0.09 0.52 0.30 -0.55 8.40 8.77 3k4iB1 ALA 122 HA 0.16 -0.02 0.92 -0.75 4.34 4.65 3k4iB1 ALA 122 HB3 0.18 0.04 -0.05 -0.04 1.41 1.54 3k4iB1 ARG 123 H 0.14 0.65 0.33 -0.55 8.46 9.02 3k4iB1 ARG 123 HA 0.07 0.32 1.04 -0.75 4.34 5.02 3k4iB1 ARG 123 HB2 -0.01 -0.17 0.28 -0.04 1.90 1.96 3k4iB1 ARG 123 HB3 0.02 0.13 0.11 -0.04 1.80 2.01 3k4iB1 ARG 123 HG2 0.02 0.10 0.01 -0.04 1.67 1.77 3k4iB1 ARG 123 HG3 -0.01 -0.16 -0.04 -0.04 1.67 1.42 3k4iB1 ARG 123 HD2 -0.05 0.02 0.03 -0.04 3.22 3.19 3k4iB1 ARG 123 HD3 -0.03 0.11 -0.10 -0.04 3.22 3.15 3k4iB1 ASP 124 H 0.02 0.22 0.19 -0.55 8.40 8.28 3k4iB1 ASP 124 HA 0.02 0.02 0.37 -0.75 4.63 4.29 3k4iB1 ASP 124 HB2 0.02 0.11 -0.03 -0.04 2.71 2.77 3k4iB1 ASP 124 HB3 0.02 -0.02 0.21 -0.04 2.70 2.87 3k4iB1 ILE 125 H 0.05 0.14 -0.13 -0.55 8.25 7.76 3k4iB1 ILE 125 HA 0.07 0.17 0.20 -0.75 4.18 3.86 3k4iB1 ILE 125 HB 0.04 -0.06 0.05 -0.04 1.89 1.88 3k4iB1 ILE 125 HG12 0.06 -0.07 -0.03 -0.04 1.49 1.41 3k4iB1 ILE 125 HG13 0.06 0.04 -0.02 -0.04 1.21 1.25 3k4iB1 ILE 125 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 3k4iB1 ILE 125 HD13 0.08 0.08 -0.24 -0.04 0.88 0.76 3k4iB1 ASP 126 H 0.03 0.04 -0.18 -0.55 8.40 7.74 3k4iB1 ASP 126 HA 0.02 0.13 0.44 -0.75 4.63 4.47 3k4iB1 ASP 126 HB2 0.02 -0.05 0.04 -0.04 2.71 2.67 3k4iB1 ASP 126 HB3 0.02 0.07 0.01 -0.04 2.70 2.75 3k4iB1 THR 127 H 0.03 0.11 -0.34 -0.55 8.28 7.54 3k4iB1 THR 127 HA 0.02 0.06 0.41 -0.75 4.39 4.13 3k4iB1 THR 127 HB 0.02 0.15 0.13 -0.04 4.32 4.58 3k4iB1 THR 127 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 3k4iB1 VAL 128 H 0.06 0.42 -0.09 -0.55 8.24 8.08 3k4iB1 VAL 128 HA 0.10 0.04 0.26 -0.75 4.13 3.78 3k4iB1 VAL 128 HB 0.09 0.06 0.06 -0.04 2.12 2.29 3k4iB1 VAL 128 HG13 0.22 0.00 -0.10 -0.04 0.97 1.06 3k4iB1 VAL 128 HG23 0.22 0.07 -0.10 -0.04 0.95 1.10 3k4iB1 ILE 129 H 0.03 0.56 -0.16 -0.55 8.25 8.14 3k4iB1 ILE 129 HA 0.01 0.07 0.42 -0.75 4.18 3.92 3k4iB1 ILE 129 HB 0.01 0.02 0.14 -0.04 1.89 2.02 3k4iB1 ILE 129 HG12 -0.01 0.01 0.09 -0.04 1.49 1.54 3k4iB1 ILE 129 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 3k4iB1 ILE 129 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 3k4iB1 ILE 129 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 3k4iB1 ASN 130 H 0.02 0.47 -0.12 -0.55 8.53 8.35 3k4iB1 ASN 130 HA 0.01 0.05 0.42 -0.75 4.76 4.49 3k4iB1 ASN 130 HB2 0.02 0.00 0.14 -0.04 2.88 3.00 3k4iB1 ASN 130 HB3 0.02 0.00 0.09 -0.04 2.79 2.85 3k4iB1 ASN 130 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.96 3k4iB1 ASN 130 HD22 0.02 0.03 -0.13 -0.04 7.74 7.62 3k4iB1 CYS 131 H 0.01 0.50 -0.32 -0.55 8.50 8.14 3k4iB1 CYS 131 HA 0.01 0.07 0.58 -0.75 4.58 4.49 3k4iB1 CYS 131 HB2 0.01 0.05 0.03 -0.04 2.97 3.02 3k4iB1 CYS 131 HB3 -0.01 -0.00 0.01 -0.04 2.97 2.93 3k4iB1 ASN 132 H 0.03 0.33 -0.48 -0.55 8.53 7.87 3k4iB1 ASN 132 HA 0.02 0.03 0.27 -0.75 4.76 4.32 3k4iB1 ASN 132 HB2 0.03 0.09 -0.15 -0.04 2.88 2.80 3k4iB1 ASN 132 HB3 0.02 -0.04 0.25 -0.04 2.79 2.98 3k4iB1 ASN 132 HD21 -0.00 -0.06 0.00 -0.04 7.03 6.93 3k4iB1 ASN 132 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.68 3k4iB1 TYR 133 H 0.14 0.42 -0.10 -0.55 8.29 8.20 3k4iB1 TYR 133 HA 0.01 0.27 0.53 -0.75 4.56 4.61 3k4iB1 TYR 133 HB2 0.04 0.02 -0.10 -0.04 3.06 2.98 3k4iB1 TYR 133 HB3 0.05 -0.13 0.01 -0.04 2.98 2.88 3k4iB1 TYR 133 HD2 0.07 -0.02 -0.19 -0.04 7.15 6.97 3k4iB1 TYR 133 HE2 -0.21 0.08 -0.26 -0.04 6.85 6.43 3k4iB1 PRO 134 HA -0.34 0.00 0.41 -0.51 4.44 4.00 3k4iB1 PRO 134 HB2 -0.11 -0.06 0.20 -0.04 2.28 2.28 3k4iB1 PRO 134 HB3 0.11 -0.09 -0.21 -0.04 2.02 1.80 3k4iB1 PRO 134 HG2 -0.10 0.24 0.23 -0.04 2.03 2.36 3k4iB1 PRO 134 HG3 -0.08 -0.03 0.11 -0.04 2.03 1.98 3k4iB1 PRO 134 HD2 -0.67 0.13 0.16 -0.04 3.68 3.26 3k4iB1 PRO 134 HD3 -0.13 0.26 0.33 -0.04 3.65 4.07 3k4iB1 LEU 135 H -0.45 0.26 0.27 -0.55 8.37 7.91 3k4iB1 LEU 135 HA -0.24 0.24 0.89 -0.75 4.35 4.48 3k4iB1 LEU 135 HB2 0.02 0.01 -0.14 -0.04 1.64 1.48 3k4iB1 LEU 135 HB3 -0.12 -0.01 0.04 -0.04 1.64 1.50 3k4iB1 LEU 135 HG -0.10 -0.00 -0.44 -0.04 1.64 1.05 3k4iB1 LEU 135 HD13 -0.20 0.01 -0.14 -0.04 0.93 0.56 3k4iB1 LEU 135 HD23 0.08 -0.02 -0.17 -0.04 0.89 0.75 3k4iB1 PHE 136 H 0.03 0.67 0.29 -0.55 8.34 8.78 3k4iB1 PHE 136 HA -0.05 0.27 0.83 -0.75 4.62 4.91 3k4iB1 PHE 136 HB2 -0.09 -0.05 0.02 -0.04 3.15 2.99 3k4iB1 PHE 136 HB3 -0.05 0.06 -0.29 -0.04 3.06 2.73 3k4iB1 PHE 136 HD2 -0.11 0.11 -0.30 -0.04 7.28 6.95 3k4iB1 PHE 136 HE2 -0.12 0.11 -0.32 -0.04 7.38 7.01 3k4iB1 PHE 136 HZ -0.09 0.04 -0.47 -0.04 7.32 6.75 3k4iB1 SER 137 H 0.05 0.75 0.26 -0.55 8.46 8.97 3k4iB1 SER 137 HA 0.03 0.26 0.81 -0.75 4.49 4.85 3k4iB1 SER 137 HB2 0.02 0.11 0.25 -0.04 3.95 4.28 3k4iB1 SER 137 HB3 0.01 -0.01 -0.33 -0.04 3.93 3.57 3k4iB1 ARG 138 H -0.01 0.62 0.39 -0.55 8.46 8.92 3k4iB1 ARG 138 HA 0.04 0.31 0.85 -0.75 4.34 4.78 3k4iB1 ARG 138 HB2 -0.12 0.01 -0.03 -0.04 1.90 1.71 3k4iB1 ARG 138 HB3 0.07 -0.03 0.15 -0.04 1.80 1.95 3k4iB1 ARG 138 HG2 0.02 0.17 -0.01 -0.04 1.67 1.81 3k4iB1 ARG 138 HG3 -0.02 -0.10 0.18 -0.04 1.67 1.68 3k4iB1 ARG 138 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.02 3k4iB1 ARG 138 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 3k4iB1 GLY 139 H 0.04 0.12 -0.21 -0.55 8.43 7.83 3k4iB1 GLY 139 HA2 0.06 0.07 0.19 -0.51 4.01 3.81 3k4iB1 GLY 139 HA3 0.10 0.15 0.72 -0.51 4.01 4.47 3k4iB1 ARG 140 H 0.10 0.28 0.18 -0.55 8.46 8.47 3k4iB1 ARG 140 HA 0.11 0.28 0.89 -0.75 4.34 4.86 3k4iB1 ARG 140 HB2 0.09 -0.00 0.09 -0.04 1.90 2.03 3k4iB1 ARG 140 HB3 0.08 -0.04 0.03 -0.04 1.80 1.83 3k4iB1 ARG 140 HG2 0.05 0.05 -0.15 -0.04 1.67 1.58 3k4iB1 ARG 140 HG3 0.05 -0.10 -0.20 -0.04 1.67 1.39 3k4iB1 ARG 140 HD2 0.04 0.01 0.00 -0.04 3.22 3.22 3k4iB1 ARG 140 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.14 3k4iB1 PHE 141 H 0.18 0.71 0.19 -0.55 8.34 8.87 3k4iB1 PHE 141 HA 0.03 0.13 0.49 -0.75 4.62 4.52 3k4iB1 PHE 141 HB2 0.06 0.03 -0.46 -0.04 3.15 2.74 3k4iB1 PHE 141 HB3 0.03 -0.01 -0.32 -0.04 3.06 2.72 3k4iB1 PHE 141 HD2 0.03 -0.05 -0.13 -0.04 7.28 7.08 3k4iB1 PHE 141 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 3k4iB1 PHE 141 HZ 0.02 -0.06 0.03 -0.04 7.32 7.27 3k4iB1 GLN 143 HA -0.17 -0.11 0.28 -0.75 4.36 3.62 3k4iB1 GLN 143 HB2 0.06 0.08 -0.01 -0.04 2.15 2.24 3k4iB1 GLN 143 HB3 0.00 0.11 0.02 -0.04 2.02 2.11 3k4iB1 GLN 143 HG2 -0.13 -0.05 0.07 -0.04 2.40 2.25 3k4iB1 GLN 143 HG3 -0.54 -0.07 0.07 -0.04 2.39 1.81 3k4iB1 GLN 143 HE21 0.20 -0.08 0.07 -0.04 6.97 7.13 3k4iB1 GLN 143 HE22 0.23 0.37 0.13 -0.04 7.69 8.38 3k4iB1 SER 144 H -0.05 0.09 0.13 -0.55 8.46 8.09 3k4iB1 SER 144 HA -0.02 0.04 0.41 -0.75 4.49 4.17 3k4iB1 SER 144 HB2 -0.03 0.01 0.14 -0.04 3.95 4.03 3k4iB1 SER 144 HB3 -0.01 0.11 0.11 -0.04 3.93 4.09 3k4iB1 ALA 145 H -0.00 0.16 0.22 -0.55 8.40 8.23 3k4iB1 ALA 145 HA 0.00 0.05 0.48 -0.75 4.34 4.12 3k4iB1 ALA 145 HB3 -0.00 0.09 0.11 -0.04 1.41 1.57 3k4iB1 LYS 146 H 0.01 -0.04 -0.30 -0.55 8.42 7.53 3k4iB1 LYS 146 HA 0.03 0.04 0.35 -0.75 4.32 3.98 3k4iB1 LYS 146 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 3k4iB1 LYS 146 HB3 0.01 0.05 0.03 -0.04 1.79 1.83 3k4iB1 LYS 146 HG2 0.01 -0.11 0.06 -0.04 1.46 1.38 3k4iB1 LYS 146 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 3k4iB1 LYS 146 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 3k4iB1 LYS 146 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 3k4iB1 LYS 146 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 3k4iB1 LYS 146 HE3 0.05 0.02 -0.13 -0.04 2.99 2.89 3k4iB1 ASN 147 H 0.03 0.11 0.18 -0.55 8.53 8.30 3k4iB1 ASN 147 HA 0.03 -0.00 0.31 -0.75 4.76 4.34 3k4iB1 ASN 147 HB2 0.02 0.16 0.01 -0.04 2.88 3.03 3k4iB1 ASN 147 HB3 0.02 -0.01 0.20 -0.04 2.79 2.96 3k4iB1 ASN 147 HD21 0.01 -0.00 0.00 -0.04 7.03 7.01 3k4iB1 ASN 147 HD22 0.02 0.03 0.06 -0.04 7.74 7.81 3k4iB1 ARG 148 H 0.03 0.52 -0.25 -0.55 8.46 8.21 3k4iB1 ARG 148 HA 0.03 0.13 0.89 -0.75 4.34 4.64 3k4iB1 ARG 148 HB2 0.03 0.07 -0.05 -0.04 1.90 1.91 3k4iB1 ARG 148 HB3 0.04 -0.11 -0.13 -0.04 1.80 1.56 3k4iB1 ARG 148 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.60 3k4iB1 ARG 148 HG3 0.03 0.09 -0.37 -0.04 1.67 1.38 3k4iB1 ARG 148 HD2 0.05 0.19 -0.07 -0.04 3.22 3.35 3k4iB1 ARG 148 HD3 0.07 -0.03 -0.11 -0.04 3.22 3.12 3k4iB1 THR 149 H 0.04 0.75 0.31 -0.55 8.28 8.84 3k4iB1 THR 149 HA 0.07 0.12 0.57 -0.75 4.39 4.40 3k4iB1 THR 149 HB 0.02 0.01 -0.22 -0.04 4.32 4.10 3k4iB1 THR 149 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.92 3k4iB1 GLN 150 H 0.14 0.78 0.23 -0.55 8.47 9.07 3k4iB1 GLN 150 HA 0.17 0.09 0.96 -0.75 4.36 4.83 3k4iB1 GLN 150 HB2 0.06 0.06 0.09 -0.04 2.15 2.32 3k4iB1 GLN 150 HB3 0.07 -0.06 -0.07 -0.04 2.02 1.92 3k4iB1 GLN 150 HG2 0.06 0.16 -0.12 -0.04 2.40 2.46 3k4iB1 GLN 150 HG3 0.04 0.03 -0.21 -0.04 2.39 2.22 3k4iB1 GLN 150 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3k4iB1 GLN 150 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.58 3k4iB1 LEU 151 H 0.09 0.09 -0.02 -0.55 8.37 7.98 3k4iB1 LEU 151 HA -0.53 0.07 0.51 -0.75 4.35 3.65 3k4iB1 LEU 151 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.53 3k4iB1 LEU 151 HB3 -0.04 0.04 -0.11 -0.04 1.64 1.48 3k4iB1 LEU 151 HG -0.16 -0.05 -0.04 -0.04 1.64 1.34 3k4iB1 LEU 151 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 3k4iB1 LEU 151 HD23 -0.38 0.01 -0.11 -0.04 0.89 0.37 3k4iB1 LYS 152 H -0.20 0.65 0.45 -0.55 8.42 8.76 3k4iB1 LYS 152 HA -0.04 0.18 0.93 -0.75 4.32 4.64 3k4iB1 LYS 152 HB2 -0.02 -0.00 -0.10 -0.04 1.87 1.70 3k4iB1 LYS 152 HB3 -0.06 0.01 0.02 -0.04 1.79 1.72 3k4iB1 LYS 152 HG2 -0.03 -0.01 -0.17 -0.04 1.46 1.21 3k4iB1 LYS 152 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 3k4iB1 LYS 152 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 3k4iB1 LYS 152 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.50 3k4iB1 LYS 152 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3k4iB1 LYS 152 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 3k4iB1 ALA 153 H -0.14 0.35 0.34 -0.55 8.40 8.40 3k4iB1 ALA 153 HA -0.07 0.14 0.68 -0.75 4.34 4.33 3k4iB1 ALA 153 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.26 3k4iB1 VAL 154 H -0.09 0.26 0.18 -0.55 8.24 8.04 3k4iB1 VAL 154 HA -0.21 0.19 0.94 -0.75 4.13 4.29 3k4iB1 VAL 154 HB -0.27 0.08 0.16 -0.04 2.12 2.05 3k4iB1 VAL 154 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.82 3k4iB1 VAL 154 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 3k4iB1 GLN 155 H -0.44 0.59 0.28 -0.55 8.47 8.36 3k4iB1 GLN 155 HA -0.36 -0.07 0.41 -0.75 4.36 3.59 3k4iB1 GLN 155 HB2 -0.23 0.15 -0.07 -0.04 2.15 1.96 3k4iB1 GLN 155 HB3 -0.27 0.01 0.22 -0.04 2.02 1.94 3k4iB1 GLN 155 HG2 -0.90 -0.05 -0.06 -0.04 2.40 1.36 3k4iB1 GLN 155 HG3 -0.30 0.05 -0.01 -0.04 2.39 2.09 3k4iB1 GLN 155 HE21 -0.12 0.05 0.10 -0.04 6.97 6.96 3k4iB1 GLN 155 HE22 -0.12 0.04 0.04 -0.04 7.69 7.62 3k4iB1 VAL 156 H -0.15 0.06 -0.19 -0.55 8.24 7.42 3k4iB1 VAL 156 HA -0.04 0.20 0.72 -0.75 4.13 4.26 3k4iB1 VAL 156 HB -0.03 0.10 0.01 -0.04 2.12 2.16 3k4iB1 VAL 156 HG13 -0.05 0.03 -0.17 -0.04 0.97 0.74 3k4iB1 VAL 156 HG23 -0.08 -0.03 -0.32 -0.04 0.95 0.48 3k4iB1 PRO 157 HA 0.01 0.25 0.70 -0.51 4.44 4.89 3k4iB1 PRO 157 HB2 0.00 -0.01 -0.06 -0.04 2.28 2.17 3k4iB1 PRO 157 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 3k4iB1 PRO 157 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 3k4iB1 PRO 157 HG3 0.05 0.05 0.08 -0.04 2.03 2.16 3k4iB1 PRO 157 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 3k4iB1 PRO 157 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 3k4iB1 LEU 158 H -0.01 0.66 0.37 -0.55 8.37 8.84 3k4iB1 LEU 158 HA -0.01 0.16 0.88 -0.75 4.35 4.63 3k4iB1 LEU 158 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.55 3k4iB1 LEU 158 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.54 3k4iB1 LEU 158 HG -0.03 0.12 -0.11 -0.04 1.64 1.58 3k4iB1 LEU 158 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 3k4iB1 LEU 158 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 3k4iB1 VAL 159 H -0.00 0.19 0.09 -0.55 8.24 7.97 3k4iB1 VAL 159 HA -0.00 0.38 0.77 -0.75 4.13 4.52 3k4iB1 VAL 159 HB -0.00 -0.04 0.06 -0.04 2.12 2.09 3k4iB1 VAL 159 HG13 -0.00 -0.02 -0.32 -0.04 0.97 0.59 3k4iB1 VAL 159 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.71 3k4iB1 ILE 160 H -0.00 0.89 0.05 -0.55 8.25 8.64 3k4iB1 ILE 160 HA 0.00 0.08 0.85 -0.75 4.18 4.36 3k4iB1 ILE 160 HB -0.01 0.10 -0.01 -0.04 1.89 1.93 3k4iB1 ILE 160 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.32 3k4iB1 ILE 160 HG13 0.00 -0.07 -0.50 -0.04 1.21 0.60 3k4iB1 ILE 160 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 3k4iB1 ILE 160 HD13 0.00 0.01 -0.22 -0.04 0.88 0.63 3k4iB1 ASP 161 H 0.00 0.15 0.05 -0.55 8.40 8.06 3k4iB1 ASP 161 HA 0.00 0.03 0.31 -0.75 4.63 4.21 3k4iB1 ASP 161 HB2 -0.00 0.16 0.17 -0.04 2.71 3.00 3k4iB1 ASP 161 HB3 0.00 -0.00 0.22 -0.04 2.70 2.87 3k4iB1 GLY 162 H -0.00 0.04 -0.36 -0.55 8.43 7.56 3k4iB1 GLY 162 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.68 3k4iB1 GLY 162 HA3 -0.00 0.11 0.38 -0.51 4.01 3.98 3k4iB1 ILE 163 H -0.01 0.48 -0.74 -0.55 8.25 7.43 3k4iB1 ILE 163 HA -0.01 0.05 0.61 -0.75 4.18 4.07 3k4iB1 ILE 163 HB -0.01 0.02 0.06 -0.04 1.89 1.92 3k4iB1 ILE 163 HG12 -0.01 0.09 0.04 -0.04 1.49 1.57 3k4iB1 ILE 163 HG13 -0.01 0.20 -0.03 -0.04 1.21 1.33 3k4iB1 ILE 163 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.77 3k4iB1 ILE 163 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 3k4iB1 THR 164 H -0.01 0.14 0.18 -0.55 8.28 8.04 3k4iB1 THR 164 HA -0.01 0.26 0.80 -0.75 4.39 4.68 3k4iB1 THR 164 HB -0.01 -0.03 0.11 -0.04 4.32 4.34 3k4iB1 THR 164 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 3k4iB1 ILE 165 H -0.00 0.77 0.29 -0.55 8.25 8.76 3k4iB1 ILE 165 HA -0.00 0.13 0.72 -0.75 4.18 4.28 3k4iB1 ILE 165 HB -0.01 -0.11 0.04 -0.04 1.89 1.78 3k4iB1 ILE 165 HG12 -0.01 0.01 -0.18 -0.04 1.49 1.26 3k4iB1 ILE 165 HG13 -0.01 0.19 -0.40 -0.04 1.21 0.94 3k4iB1 ILE 165 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 3k4iB1 ILE 165 HD13 -0.01 0.01 -0.27 -0.04 0.88 0.57 3k4iB1 GLN 166 H 0.02 0.13 0.04 -0.55 8.47 8.12 3k4iB1 GLN 166 HA 0.07 0.17 0.83 -0.75 4.36 4.67 3k4iB1 GLN 166 HB2 0.11 -0.08 0.02 -0.04 2.15 2.15 3k4iB1 GLN 166 HB3 0.27 0.14 0.06 -0.04 2.02 2.45 3k4iB1 GLN 166 HG2 0.01 -0.10 -0.16 -0.04 2.40 2.12 3k4iB1 GLN 166 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 3k4iB1 GLN 166 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.87 3k4iB1 GLN 166 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 3k4iB1 PRO 167 HA -0.06 0.11 0.51 -0.51 4.44 4.48 3k4iB1 PRO 167 HB2 -0.31 0.06 0.02 -0.04 2.28 2.01 3k4iB1 PRO 167 HB3 -0.24 -0.02 0.14 -0.04 2.02 1.86 3k4iB1 PRO 167 HG2 -0.20 0.19 -0.13 -0.04 2.03 1.85 3k4iB1 PRO 167 HG3 -0.16 -0.11 -0.18 -0.04 2.03 1.54 3k4iB1 PRO 167 HD2 0.20 0.10 0.08 -0.04 3.68 4.01 3k4iB1 PRO 167 HD3 0.02 0.18 -0.18 -0.04 3.65 3.63 3k4iB1 GLY 168 H -0.00 0.61 0.30 -0.55 8.43 8.79 3k4iB1 GLY 168 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 3k4iB1 GLY 168 HA3 0.04 0.13 0.74 -0.51 4.01 4.40 3k4iB1 ASP 169 H 0.03 0.48 -0.03 -0.55 8.40 8.33 3k4iB1 ASP 169 HA 0.03 -0.07 0.51 -0.75 4.63 4.34 3k4iB1 ASP 169 HB2 0.01 0.06 0.16 -0.04 2.71 2.89 3k4iB1 ASP 169 HB3 0.00 0.12 0.03 -0.04 2.70 2.81 3k4iB1 LEU 170 H 0.00 0.49 0.23 -0.55 8.37 8.55 3k4iB1 LEU 170 HA 0.00 0.27 0.61 -0.75 4.35 4.48 3k4iB1 LEU 170 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 3k4iB1 LEU 170 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 3k4iB1 LEU 170 HG -0.02 0.07 -0.07 -0.04 1.64 1.58 3k4iB1 LEU 170 HD13 -0.00 0.04 -0.01 -0.04 0.93 0.92 3k4iB1 LEU 170 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 3k4iB1 VAL 172 HA -0.10 0.13 0.47 -0.75 4.13 3.87 3k4iB1 VAL 172 HB -0.06 -0.10 0.03 -0.04 2.12 1.94 3k4iB1 VAL 172 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 3k4iB1 VAL 172 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.65 3k4iB1 CYS 173 H -0.19 0.65 0.36 -0.55 8.50 8.77 3k4iB1 CYS 173 HA -0.34 0.26 1.15 -0.75 4.58 4.89 3k4iB1 CYS 173 HB2 -0.89 -0.07 0.01 -0.04 2.97 1.98 3k4iB1 CYS 173 HB3 -1.98 0.01 -0.10 -0.04 2.97 0.86 3k4iB1 ASP 174 H -0.10 0.62 0.36 -0.55 8.40 8.74 3k4iB1 ASP 174 HA 0.17 0.35 0.61 -0.75 4.63 5.00 3k4iB1 ASP 174 HB2 0.03 -0.07 0.29 -0.04 2.71 2.92 3k4iB1 ASP 174 HB3 -0.00 0.20 0.08 -0.04 2.70 2.94 3k4iB1 GLY 175 H 0.06 0.21 0.20 -0.55 8.43 8.35 3k4iB1 GLY 175 HA2 0.07 0.08 0.47 -0.51 4.01 4.12 3k4iB1 GLY 175 HA3 0.04 0.03 0.39 -0.51 4.01 3.96 3k4iB1 SER 176 H 0.03 -0.01 -0.31 -0.55 8.46 7.63 3k4iB1 SER 176 HA 0.02 0.18 0.60 -0.75 4.49 4.54 3k4iB1 SER 176 HB2 0.00 -0.06 -0.04 -0.04 3.95 3.81 3k4iB1 SER 176 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 3k4iB1 GLY 177 H 0.07 0.51 -0.17 -0.55 8.43 8.29 3k4iB1 GLY 177 HA2 0.08 0.13 0.37 -0.51 4.01 4.08 3k4iB1 GLY 177 HA3 0.01 0.14 0.87 -0.51 4.01 4.52 3k4iB1 CYS 178 H -0.06 0.23 0.21 -0.55 8.50 8.34 3k4iB1 CYS 178 HA -0.23 0.27 1.00 -0.75 4.58 4.86 3k4iB1 CYS 178 HB2 -0.09 -0.05 0.06 -0.04 2.97 2.85 3k4iB1 CYS 178 HB3 -0.17 0.09 -0.17 -0.04 2.97 2.68 3k4iB1 VAL 179 H -0.13 0.83 0.31 -0.55 8.24 8.71 3k4iB1 VAL 179 HA -0.05 0.19 0.77 -0.75 4.13 4.29 3k4iB1 VAL 179 HB -0.06 0.13 0.10 -0.04 2.12 2.25 3k4iB1 VAL 179 HG13 -0.03 -0.05 -0.31 -0.04 0.97 0.54 3k4iB1 VAL 179 HG23 -0.04 -0.04 -0.24 -0.04 0.95 0.58 3k4iB1 VAL 180 H -0.04 0.59 0.21 -0.55 8.24 8.45 3k4iB1 VAL 180 HA -0.04 0.23 0.79 -0.75 4.13 4.36 3k4iB1 VAL 180 HB -0.02 0.04 0.11 -0.04 2.12 2.21 3k4iB1 VAL 180 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 3k4iB1 VAL 180 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 3k4iB1 VAL 181 H -0.02 0.77 0.17 -0.55 8.24 8.61 3k4iB1 VAL 181 HA -0.01 0.18 0.86 -0.75 4.13 4.40 3k4iB1 VAL 181 HB -0.01 0.01 0.13 -0.04 2.12 2.20 3k4iB1 VAL 181 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 3k4iB1 VAL 181 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 3k4iB1 PRO 182 HA 0.00 0.03 0.47 -0.51 4.44 4.43 3k4iB1 PRO 182 HB2 -0.01 -0.11 0.04 -0.04 2.28 2.16 3k4iB1 PRO 182 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 3k4iB1 PRO 182 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 3k4iB1 PRO 182 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 3k4iB1 PRO 182 HD2 -0.01 0.04 0.13 -0.04 3.68 3.80 3k4iB1 PRO 182 HD3 -0.01 0.38 0.18 -0.04 3.65 4.16 3k4iB1 GLN 183 H 0.02 0.17 0.19 -0.55 8.47 8.31 3k4iB1 GLN 183 HA 0.02 0.06 0.37 -0.75 4.36 4.05 3k4iB1 GLN 183 HB2 0.04 0.21 0.03 -0.04 2.15 2.39 3k4iB1 GLN 183 HB3 0.04 0.17 -0.10 -0.04 2.02 2.09 3k4iB1 GLN 183 HG2 0.04 -0.18 0.10 -0.04 2.40 2.31 3k4iB1 GLN 183 HG3 0.05 0.03 -0.04 -0.04 2.39 2.39 3k4iB1 GLN 183 HE21 0.21 0.60 -0.06 -0.04 6.97 7.68 3k4iB1 GLN 183 HE22 0.10 -0.16 -0.16 -0.04 7.69 7.43 3k4iB1 GLN 184 H 0.00 0.08 -0.19 -0.55 8.47 7.82 3k4iB1 GLN 184 HA 0.01 0.12 0.32 -0.75 4.36 4.06 3k4iB1 GLN 184 HB2 -0.01 -0.02 -0.00 -0.04 2.15 2.07 3k4iB1 GLN 184 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 3k4iB1 GLN 184 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.39 3k4iB1 GLN 184 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 3k4iB1 GLN 184 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 3k4iB1 GLN 184 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 3k4iB1 LEU 185 H -0.00 0.36 -0.49 -0.55 8.37 7.69 3k4iB1 LEU 185 HA -0.00 0.15 0.83 -0.75 4.35 4.58 3k4iB1 LEU 185 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 3k4iB1 LEU 185 HB3 -0.00 -0.07 0.11 -0.04 1.64 1.63 3k4iB1 LEU 185 HG -0.01 -0.07 -0.20 -0.04 1.64 1.33 3k4iB1 LEU 185 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3k4iB1 LEU 185 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.84 3k4iB1 ALA 186 H 0.00 0.51 -0.20 -0.55 8.40 8.17 3k4iB1 ALA 186 HA -0.00 0.05 0.13 -0.75 4.34 3.76 3k4iB1 ALA 186 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3k4iB1 ALA 187 H 0.00 0.19 -0.18 -0.55 8.40 7.87 3k4iB1 ALA 187 HA 0.00 0.04 0.38 -0.75 4.34 4.01 3k4iB1 ALA 187 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 3k4iB1 GLU 188 H 0.00 0.17 -0.16 -0.55 8.60 8.07 3k4iB1 GLU 188 HA -0.00 0.03 0.47 -0.75 4.29 4.04 3k4iB1 GLU 188 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 3k4iB1 GLU 188 HB3 -0.00 0.12 0.10 -0.04 1.99 2.17 3k4iB1 GLU 188 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 3k4iB1 GLU 188 HG3 -0.00 0.00 -0.18 -0.04 2.34 2.12 3k4iB1 VAL 189 H -0.00 0.56 -0.13 -0.55 8.24 8.11 3k4iB1 VAL 189 HA -0.00 0.05 0.34 -0.75 4.13 3.76 3k4iB1 VAL 189 HB -0.00 0.07 0.05 -0.04 2.12 2.19 3k4iB1 VAL 189 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.77 3k4iB1 VAL 189 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.89 3k4iB1 VAL 190 H -0.00 0.64 -0.10 -0.55 8.24 8.22 3k4iB1 VAL 190 HA -0.00 0.01 0.33 -0.75 4.13 3.71 3k4iB1 VAL 190 HB 0.00 0.05 0.13 -0.04 2.12 2.26 3k4iB1 VAL 190 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 3k4iB1 VAL 190 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 3k4iB1 LEU 191 H 0.00 0.57 -0.14 -0.55 8.37 8.25 3k4iB1 LEU 191 HA 0.00 0.00 0.47 -0.75 4.35 4.08 3k4iB1 LEU 191 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 3k4iB1 LEU 191 HB3 0.00 0.10 0.17 -0.04 1.64 1.87 3k4iB1 LEU 191 HG 0.00 -0.00 -0.13 -0.04 1.64 1.46 3k4iB1 LEU 191 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 3k4iB1 LEU 191 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3k4iB1 ARG 192 H -0.00 0.66 -0.09 -0.55 8.46 8.47 3k4iB1 ARG 192 HA -0.00 -0.00 0.49 -0.75 4.34 4.07 3k4iB1 ARG 192 HB2 -0.00 0.15 0.21 -0.04 1.90 2.21 3k4iB1 ARG 192 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.73 3k4iB1 ARG 192 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.62 3k4iB1 ARG 192 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 3k4iB1 ARG 192 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.08 3k4iB1 ARG 192 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 3k4iB1 ALA 193 H -0.00 0.68 -0.14 -0.55 8.40 8.39 3k4iB1 ALA 193 HA -0.00 0.05 0.40 -0.75 4.34 4.03 3k4iB1 ALA 193 HB3 -0.00 -0.01 -0.08 -0.04 1.41 1.28 3k4iB1 ARG 194 H 0.00 0.56 -0.25 -0.55 8.46 8.22 3k4iB1 ARG 194 HA 0.01 0.01 0.44 -0.75 4.34 4.05 3k4iB1 ARG 194 HB2 0.01 0.15 0.14 -0.04 1.90 2.16 3k4iB1 ARG 194 HB3 0.00 0.02 0.02 -0.04 1.80 1.81 3k4iB1 ARG 194 HG2 0.01 -0.06 0.08 -0.04 1.67 1.65 3k4iB1 ARG 194 HG3 0.01 0.04 -0.00 -0.04 1.67 1.68 3k4iB1 ARG 194 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3k4iB1 ARG 194 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 3k4iB1 ALA 195 H 0.00 0.43 -0.20 -0.55 8.40 8.09 3k4iB1 ALA 195 HA 0.00 -0.00 0.50 -0.75 4.34 4.08 3k4iB1 ALA 195 HB3 0.00 0.06 0.14 -0.04 1.41 1.56 3k4iB1 VAL 196 H 0.00 0.65 0.01 -0.55 8.24 8.35 3k4iB1 VAL 196 HA 0.00 0.01 0.43 -0.75 4.13 3.82 3k4iB1 VAL 196 HB 0.00 0.11 0.20 -0.04 2.12 2.40 3k4iB1 VAL 196 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.82 3k4iB1 VAL 196 HG23 -0.00 0.05 -0.01 -0.04 0.95 0.94 3k4iB1 GLU 197 H 0.01 0.59 -0.17 -0.55 8.60 8.48 3k4iB1 GLU 197 HA 0.01 -0.04 0.43 -0.75 4.29 3.93 3k4iB1 GLU 197 HB2 0.01 0.14 0.20 -0.04 2.09 2.40 3k4iB1 GLU 197 HB3 0.02 0.01 0.01 -0.04 1.99 1.98 3k4iB1 GLU 197 HG2 0.01 -0.11 0.06 -0.04 2.34 2.26 3k4iB1 GLU 197 HG3 0.01 0.06 0.09 -0.04 2.34 2.46 3k4iB1 GLN 198 H 0.01 0.72 -0.01 -0.55 8.47 8.65 3k4iB1 GLN 198 HA 0.01 -0.01 0.53 -0.75 4.36 4.13 3k4iB1 GLN 198 HB2 0.00 0.09 0.22 -0.04 2.15 2.42 3k4iB1 GLN 198 HB3 0.00 -0.06 0.04 -0.04 2.02 1.96 3k4iB1 GLN 198 HG2 0.00 -0.06 0.06 -0.04 2.40 2.36 3k4iB1 GLN 198 HG3 0.00 0.06 0.10 -0.04 2.39 2.51 3k4iB1 GLN 198 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 3k4iB1 GLN 198 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 3k4iB1 THR 199 H 0.00 0.65 -0.10 -0.55 8.28 8.29 3k4iB1 THR 199 HA 0.00 0.01 0.48 -0.75 4.39 4.13 3k4iB1 THR 199 HB 0.00 0.11 0.17 -0.04 4.32 4.55 3k4iB1 THR 199 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 3k4iB1 GLU 200 H 0.00 0.55 -0.08 -0.55 8.60 8.54 3k4iB1 GLU 200 HA 0.00 0.00 0.45 -0.75 4.29 3.99 3k4iB1 GLU 200 HB2 0.01 0.11 0.15 -0.04 2.09 2.31 3k4iB1 GLU 200 HB3 0.00 -0.08 0.01 -0.04 1.99 1.89 3k4iB1 GLU 200 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 3k4iB1 GLU 200 HG3 0.00 0.26 0.09 -0.04 2.34 2.66 3k4iB1 ARG 201 H 0.01 0.63 -0.11 -0.55 8.46 8.44 3k4iB1 ARG 201 HA 0.01 -0.03 0.47 -0.75 4.34 4.04 3k4iB1 ARG 201 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 3k4iB1 ARG 201 HB3 0.01 0.17 0.23 -0.04 1.80 2.17 3k4iB1 ARG 201 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 3k4iB1 ARG 201 HG3 0.00 0.01 -0.24 -0.04 1.67 1.40 3k4iB1 ARG 201 HD2 0.01 -0.07 0.08 -0.04 3.22 3.19 3k4iB1 ARG 201 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3k4iB1 ARG 202 H 0.00 0.47 -0.22 -0.55 8.46 8.16 3k4iB1 ARG 202 HA 0.00 -0.01 0.48 -0.75 4.34 4.06 3k4iB1 ARG 202 HB2 0.00 0.17 0.17 -0.04 1.90 2.20 3k4iB1 ARG 202 HB3 0.00 -0.05 0.09 -0.04 1.80 1.79 3k4iB1 ARG 202 HG2 0.00 -0.10 0.04 -0.04 1.67 1.58 3k4iB1 ARG 202 HG3 0.00 0.32 0.13 -0.04 1.67 2.08 3k4iB1 ARG 202 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 3k4iB1 ARG 202 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3k4iB1 ILE 203 H 0.00 0.45 -0.09 -0.55 8.25 8.06 3k4iB1 ILE 203 HA 0.00 0.07 0.44 -0.75 4.18 3.93 3k4iB1 ILE 203 HB 0.00 0.05 0.17 -0.04 1.89 2.07 3k4iB1 ILE 203 HG12 0.00 0.05 -0.19 -0.04 1.49 1.31 3k4iB1 ILE 203 HG13 0.00 0.11 0.05 -0.04 1.21 1.33 3k4iB1 ILE 203 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.71 3k4iB1 ILE 203 HD13 0.00 -0.04 -0.10 -0.04 0.88 0.70 3k4iB1 ILE 204 H 0.00 0.72 -0.06 -0.55 8.25 8.37 3k4iB1 ILE 204 HA 0.00 -0.03 0.37 -0.75 4.18 3.77 3k4iB1 ILE 204 HB 0.01 0.13 0.18 -0.04 1.89 2.16 3k4iB1 ILE 204 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 3k4iB1 ILE 204 HG13 0.00 0.04 0.06 -0.04 1.21 1.28 3k4iB1 ILE 204 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 3k4iB1 ILE 204 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 3k4iB1 GLU 205 H 0.00 0.65 -0.10 -0.55 8.60 8.61 3k4iB1 GLU 205 HA 0.00 -0.02 0.42 -0.75 4.29 3.94 3k4iB1 GLU 205 HB2 0.00 0.16 0.22 -0.04 2.09 2.43 3k4iB1 GLU 205 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 3k4iB1 GLU 205 HG2 0.00 -0.07 0.06 -0.04 2.34 2.29 3k4iB1 GLU 205 HG3 0.00 0.19 0.09 -0.04 2.34 2.59 3k4iB1 ALA 206 H 0.00 0.54 -0.20 -0.55 8.40 8.19 3k4iB1 ALA 206 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 3k4iB1 ALA 206 HB3 0.00 0.03 0.10 -0.04 1.41 1.49 3k4iB1 ILE 207 H 0.00 0.56 -0.10 -0.55 8.25 8.16 3k4iB1 ILE 207 HA 0.00 0.14 0.44 -0.75 4.18 4.01 3k4iB1 ILE 207 HB 0.00 0.13 0.18 -0.04 1.89 2.16 3k4iB1 ILE 207 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.32 3k4iB1 ILE 207 HG13 0.00 0.12 -0.01 -0.04 1.21 1.29 3k4iB1 ILE 207 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 3k4iB1 ILE 207 HD13 0.00 -0.04 -0.10 -0.04 0.88 0.70 3k4iB1 SER 208 H 0.00 0.56 -0.18 -0.55 8.46 8.29 3k4iB1 SER 208 HA 0.00 0.01 0.43 -0.75 4.49 4.18 3k4iB1 SER 208 HB2 0.00 -0.08 0.10 -0.04 3.95 3.92 3k4iB1 SER 208 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 3k4iB1 SER 209 H 0.00 0.32 -0.27 -0.55 8.46 7.96 3k4iB1 SER 209 HA 0.00 0.11 0.75 -0.75 4.49 4.59 3k4iB1 SER 209 HB2 0.00 -0.07 0.16 -0.04 3.95 4.01 3k4iB1 SER 209 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 3k4iB1 GLY 210 H 0.00 0.39 -0.52 -0.55 8.43 7.75 3k4iB1 GLY 210 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 3k4iB1 GLY 210 HA3 0.00 0.06 0.60 -0.51 4.01 4.16 3k4iB1 SER 211 H 0.00 0.46 0.02 -0.55 8.46 8.39 3k4iB1 SER 211 HA 0.00 -0.04 0.48 -0.75 4.49 4.18 3k4iB1 SER 211 HB2 0.00 -0.02 0.00 -0.04 3.95 3.89 3k4iB1 SER 211 HB3 0.00 0.14 -0.27 -0.04 3.93 3.76 3k4iB1 THR 212 H 0.00 0.05 0.17 -0.55 8.28 7.96 3k4iB1 THR 212 HA 0.00 0.19 0.62 -0.75 4.39 4.44 3k4iB1 THR 212 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 3k4iB1 THR 212 HG23 0.00 0.05 0.10 -0.04 1.22 1.33 3k4iB1 LEU 213 H 0.00 0.17 0.14 -0.55 8.37 8.14 3k4iB1 LEU 213 HA 0.00 0.17 0.42 -0.75 4.35 4.19 3k4iB1 LEU 213 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 3k4iB1 LEU 213 HB3 0.00 -0.04 0.10 -0.04 1.64 1.66 3k4iB1 LEU 213 HG 0.00 -0.00 -0.14 -0.04 1.64 1.46 3k4iB1 LEU 213 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 3k4iB1 LEU 213 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 3k4iB1 GLU 214 H 0.00 0.05 -0.13 -0.55 8.60 7.97 3k4iB1 GLU 214 HA 0.00 0.12 0.35 -0.75 4.29 4.00 3k4iB1 GLU 214 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 3k4iB1 GLU 214 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 3k4iB1 GLU 214 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 3k4iB1 GLU 214 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 3k4iB1 GLN 215 H 0.00 -0.03 -0.30 -0.55 8.47 7.59 3k4iB1 GLN 215 HA 0.00 0.05 0.33 -0.75 4.36 3.99 3k4iB1 GLN 215 HB2 0.00 0.04 0.09 -0.04 2.15 2.23 3k4iB1 GLN 215 HB3 0.00 0.07 -0.05 -0.04 2.02 2.00 3k4iB1 GLN 215 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 3k4iB1 GLN 215 HG3 0.00 -0.09 0.05 -0.04 2.39 2.31 3k4iB1 GLN 215 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 3k4iB1 GLN 215 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 3k4iB1 ALA 216 H 0.00 0.39 -0.37 -0.55 8.40 7.88 3k4iB1 ALA 216 HA 0.00 0.02 0.31 -0.75 4.34 3.92 3k4iB1 ALA 216 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 3k4iB1 ARG 217 H 0.00 0.41 -0.30 -0.55 8.46 8.01 3k4iB1 ARG 217 HA 0.00 0.09 0.37 -0.75 4.34 4.04 3k4iB1 ARG 217 HB2 0.00 0.07 0.09 -0.04 1.90 2.01 3k4iB1 ARG 217 HB3 0.00 -0.05 0.05 -0.04 1.80 1.75 3k4iB1 ARG 217 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 3k4iB1 ARG 217 HG3 0.00 0.04 -0.04 -0.04 1.67 1.64 3k4iB1 ARG 217 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 3k4iB1 ARG 217 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17