============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 6 1.000 25.991 55.428 16.269 -99.200 -91.000 TYR 8 0.840 24.791 58.974 13.034 -99.200 -91.000 HIS 21 0.900 3.854 61.726 32.664 -99.200 -91.000 PHE 57 1.000 24.022 70.215 17.362 -99.200 -91.000 TYR 61 0.840 33.126 74.580 23.260 -99.200 -91.000 TYR 70 0.840 27.014 75.188 19.747 -99.200 -91.000 HIS 88 0.900 35.253 73.121 37.481 -99.200 -91.000 TRP 93 1.040 23.743 77.868 27.990 -99.200 -91.000 TRP6 93 1.020 23.197 76.983 25.860 -99.200 -91.000 HIS 98 0.900 17.376 85.848 27.046 -99.200 -91.000 PHE 99 1.000 19.372 80.182 18.375 -99.200 -91.000 TYR 125 0.840 18.231 76.137 28.410 -99.200 -91.000 PHE 128 1.000 19.981 69.434 33.943 -99.200 -91.000 PHE 133 1.000 35.522 81.703 36.609 -99.200 -91.000 TYR 209 0.840 3.560 44.880 46.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4iC1 SER 2 HA 0.02 -0.11 0.16 -0.75 4.49 3.81 3k4iC1 SER 2 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 3k4iC1 SER 2 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 3k4iC1 LEU 3 H 0.03 0.14 0.10 -0.55 8.37 8.09 3k4iC1 LEU 3 HA 0.01 0.25 0.89 -0.75 4.35 4.75 3k4iC1 LEU 3 HB2 0.02 0.13 0.02 -0.04 1.64 1.76 3k4iC1 LEU 3 HB3 0.01 -0.12 0.14 -0.04 1.64 1.62 3k4iC1 LEU 3 HG 0.03 -0.07 -0.27 -0.04 1.64 1.30 3k4iC1 LEU 3 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 3k4iC1 LEU 3 HD23 0.01 0.07 -0.11 -0.04 0.89 0.83 3k4iC1 SER 4 H 0.00 0.14 0.15 -0.55 8.46 8.20 3k4iC1 SER 4 HA 0.00 0.09 0.41 -0.75 4.49 4.24 3k4iC1 SER 4 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 3k4iC1 SER 4 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 3k4iC1 VAL 5 H -0.00 -0.00 -0.24 -0.55 8.24 7.44 3k4iC1 VAL 5 HA -0.01 0.20 0.85 -0.75 4.13 4.41 3k4iC1 VAL 5 HB -0.02 0.07 0.05 -0.04 2.12 2.18 3k4iC1 VAL 5 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 3k4iC1 VAL 5 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 3k4iC1 PRO 6 HA 0.02 0.04 0.40 -0.51 4.44 4.38 3k4iC1 PRO 6 HB2 -0.02 0.07 -0.09 -0.04 2.28 2.21 3k4iC1 PRO 6 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 3k4iC1 PRO 6 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 3k4iC1 PRO 6 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 3k4iC1 PRO 6 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 3k4iC1 PRO 6 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 3k4iC1 PHE 7 H 0.12 0.07 0.16 -0.55 8.34 8.14 3k4iC1 PHE 7 HA -0.08 0.06 0.48 -0.75 4.62 4.32 3k4iC1 PHE 7 HB2 -0.09 0.02 0.11 -0.04 3.15 3.15 3k4iC1 PHE 7 HB3 -0.12 -0.02 0.11 -0.04 3.06 3.00 3k4iC1 PHE 7 HD2 -0.22 -0.01 -0.11 -0.04 7.28 6.90 3k4iC1 PHE 7 HE2 -0.85 -0.04 -0.09 -0.04 7.38 6.37 3k4iC1 PHE 7 HZ -0.22 0.11 -0.10 -0.04 7.32 7.06 3k4iC1 GLU 8 H -0.94 0.21 0.15 -0.55 8.60 7.47 3k4iC1 GLU 8 HA -0.55 0.09 0.65 -0.75 4.29 3.73 3k4iC1 GLU 8 HB2 -0.22 0.09 -0.23 -0.04 2.09 1.68 3k4iC1 GLU 8 HB3 -0.27 -0.03 -0.03 -0.04 1.99 1.62 3k4iC1 GLU 8 HG2 -0.14 0.18 -0.08 -0.04 2.34 2.26 3k4iC1 GLU 8 HG3 -0.13 -0.03 0.06 -0.04 2.34 2.21 3k4iC1 TYR 9 H -0.52 0.13 0.07 -0.55 8.29 7.42 3k4iC1 TYR 9 HA -0.19 0.04 0.54 -0.75 4.56 4.18 3k4iC1 TYR 9 HB2 -0.04 -0.02 0.11 -0.04 3.06 3.07 3k4iC1 TYR 9 HB3 -0.00 0.04 -0.00 -0.04 2.98 2.97 3k4iC1 TYR 9 HD2 0.12 0.07 0.05 -0.04 7.15 7.35 3k4iC1 TYR 9 HE2 0.13 0.01 0.02 -0.04 6.85 6.97 3k4iC1 THR 10 H 0.03 0.16 0.15 -0.55 8.28 8.07 3k4iC1 THR 10 HA -0.02 0.20 0.90 -0.75 4.39 4.72 3k4iC1 THR 10 HB -0.03 -0.13 -0.08 -0.04 4.32 4.04 3k4iC1 THR 10 HG23 -0.02 0.05 -0.10 -0.04 1.22 1.11 3k4iC1 PRO 11 HA 0.03 0.08 0.55 -0.51 4.44 4.59 3k4iC1 PRO 11 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.16 3k4iC1 PRO 11 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 3k4iC1 PRO 11 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 3k4iC1 PRO 11 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 3k4iC1 PRO 11 HD2 0.00 0.13 0.23 -0.04 3.68 4.01 3k4iC1 PRO 11 HD3 0.02 0.14 -0.01 -0.04 3.65 3.76 3k4iC1 ILE 12 H 0.02 0.22 0.19 -0.55 8.25 8.13 3k4iC1 ILE 12 HA 0.01 0.10 0.87 -0.75 4.18 4.41 3k4iC1 ILE 12 HB 0.02 0.03 0.11 -0.04 1.89 2.01 3k4iC1 ILE 12 HG12 0.02 -0.05 0.01 -0.04 1.49 1.43 3k4iC1 ILE 12 HG13 0.03 0.16 -0.23 -0.04 1.21 1.13 3k4iC1 ILE 12 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3k4iC1 ILE 12 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 3k4iC1 ALA 13 H 0.01 0.12 0.12 -0.55 8.40 8.11 3k4iC1 ALA 13 HA 0.01 0.12 0.33 -0.75 4.34 4.05 3k4iC1 ALA 13 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3k4iC1 GLN 14 H 0.01 0.19 0.20 -0.55 8.47 8.33 3k4iC1 GLN 14 HA 0.01 0.17 0.36 -0.75 4.36 4.15 3k4iC1 GLN 14 HB2 0.01 0.06 0.17 -0.04 2.15 2.35 3k4iC1 GLN 14 HB3 0.01 -0.02 0.10 -0.04 2.02 2.06 3k4iC1 GLN 14 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 3k4iC1 GLN 14 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.29 3k4iC1 GLN 14 HE21 0.01 0.09 0.01 -0.04 6.97 7.04 3k4iC1 GLN 14 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 3k4iC1 SER 15 H 0.01 0.04 -0.27 -0.55 8.46 7.70 3k4iC1 SER 15 HA 0.02 0.10 0.32 -0.75 4.49 4.17 3k4iC1 SER 15 HB2 0.01 0.07 -0.00 -0.04 3.95 3.99 3k4iC1 SER 15 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 3k4iC1 VAL 16 H 0.01 0.18 -0.29 -0.55 8.24 7.60 3k4iC1 VAL 16 HA 0.01 0.06 0.41 -0.75 4.13 3.86 3k4iC1 VAL 16 HB 0.01 0.17 0.06 -0.04 2.12 2.31 3k4iC1 VAL 16 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 3k4iC1 VAL 16 HG23 0.01 -0.03 0.03 -0.04 0.95 0.92 3k4iC1 LEU 17 H 0.01 0.32 -0.20 -0.55 8.37 7.96 3k4iC1 LEU 17 HA 0.01 0.04 0.40 -0.75 4.35 4.04 3k4iC1 LEU 17 HB2 0.01 0.11 0.13 -0.04 1.64 1.84 3k4iC1 LEU 17 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 3k4iC1 LEU 17 HG 0.01 -0.07 -0.09 -0.04 1.64 1.45 3k4iC1 LEU 17 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3k4iC1 LEU 17 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3k4iC1 ASP 18 H 0.02 0.47 -0.15 -0.55 8.40 8.19 3k4iC1 ASP 18 HA 0.01 0.06 0.35 -0.75 4.63 4.29 3k4iC1 ASP 18 HB2 0.03 0.03 0.13 -0.04 2.71 2.85 3k4iC1 ASP 18 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 3k4iC1 GLU 19 H 0.03 0.48 -0.17 -0.55 8.60 8.40 3k4iC1 GLU 19 HA 0.11 0.00 0.36 -0.75 4.29 4.01 3k4iC1 GLU 19 HB2 0.03 0.17 0.09 -0.04 2.09 2.34 3k4iC1 GLU 19 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.91 3k4iC1 GLU 19 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 3k4iC1 GLU 19 HG3 0.03 0.33 0.10 -0.04 2.34 2.76 3k4iC1 CYS 20 H 0.01 0.37 -0.42 -0.55 8.50 7.92 3k4iC1 CYS 20 HA 0.01 -0.04 0.40 -0.75 4.58 4.19 3k4iC1 CYS 20 HB2 -0.01 0.24 0.11 -0.04 2.97 3.27 3k4iC1 CYS 20 HB3 -0.02 -0.02 0.04 -0.04 2.97 2.93 3k4iC1 GLU 21 H -0.04 0.49 -0.40 -0.55 8.60 8.10 3k4iC1 GLU 21 HA -0.13 0.03 0.52 -0.75 4.29 3.96 3k4iC1 GLU 21 HB2 -0.21 0.26 0.13 -0.04 2.09 2.23 3k4iC1 GLU 21 HB3 -0.53 -0.08 -0.04 -0.04 1.99 1.30 3k4iC1 GLU 21 HG2 -0.11 -0.03 0.07 -0.04 2.34 2.23 3k4iC1 GLU 21 HG3 -0.07 0.04 0.09 -0.04 2.34 2.36 3k4iC1 HIS 22 H 0.02 0.46 -0.28 -0.55 8.41 8.07 3k4iC1 HIS 22 HA -0.00 0.17 0.80 -0.75 4.63 4.85 3k4iC1 HIS 22 HB2 -0.00 0.06 0.07 -0.04 3.26 3.35 3k4iC1 HIS 22 HB3 -0.00 -0.06 0.15 -0.04 3.20 3.24 3k4iC1 HIS 22 HD2 -0.00 0.08 -0.01 -0.04 6.97 6.99 3k4iC1 HIS 22 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 3k4iC1 LEU 23 H 0.01 0.45 -0.30 -0.55 8.37 7.97 3k4iC1 LEU 23 HA 0.03 0.11 0.96 -0.75 4.35 4.69 3k4iC1 LEU 23 HB2 0.00 0.05 0.04 -0.04 1.64 1.70 3k4iC1 LEU 23 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 3k4iC1 LEU 23 HG 0.04 0.12 -0.26 -0.04 1.64 1.51 3k4iC1 LEU 23 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 3k4iC1 LEU 23 HD23 0.02 0.02 -0.17 -0.04 0.89 0.73 3k4iC1 ASP 24 H 0.01 0.09 0.12 -0.55 8.40 8.06 3k4iC1 ASP 24 HA -0.01 0.21 0.57 -0.75 4.63 4.65 3k4iC1 ASP 24 HB2 -0.00 -0.13 0.09 -0.04 2.71 2.63 3k4iC1 ASP 24 HB3 -0.00 -0.12 0.06 -0.04 2.70 2.60 3k4iC1 THR 25 H -0.02 0.18 0.06 -0.55 8.28 7.95 3k4iC1 THR 25 HA -0.03 0.17 0.36 -0.75 4.39 4.13 3k4iC1 THR 25 HB -0.04 0.05 -0.20 -0.04 4.32 4.09 3k4iC1 THR 25 HG23 -0.08 0.12 -0.14 -0.04 1.22 1.09 3k4iC1 ALA 26 H -0.01 0.06 -0.27 -0.55 8.40 7.64 3k4iC1 ALA 26 HA -0.01 0.11 0.42 -0.75 4.34 4.11 3k4iC1 ALA 26 HB3 -0.00 0.02 0.00 -0.04 1.41 1.40 3k4iC1 SER 27 H -0.00 0.12 -0.21 -0.55 8.46 7.82 3k4iC1 SER 27 HA -0.00 0.07 0.41 -0.75 4.49 4.21 3k4iC1 SER 27 HB2 -0.00 0.08 0.06 -0.04 3.95 4.05 3k4iC1 SER 27 HB3 0.00 0.15 0.12 -0.04 3.93 4.16 3k4iC1 LEU 28 H -0.01 0.40 -0.25 -0.55 8.37 7.96 3k4iC1 LEU 28 HA -0.01 0.05 0.32 -0.75 4.35 3.96 3k4iC1 LEU 28 HB2 -0.02 0.07 0.03 -0.04 1.64 1.68 3k4iC1 LEU 28 HB3 -0.02 0.02 -0.11 -0.04 1.64 1.50 3k4iC1 LEU 28 HG -0.01 -0.07 -0.11 -0.04 1.64 1.41 3k4iC1 LEU 28 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 3k4iC1 LEU 28 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.70 3k4iC1 SER 29 H -0.01 0.56 -0.20 -0.55 8.46 8.26 3k4iC1 SER 29 HA -0.01 0.03 0.42 -0.75 4.49 4.17 3k4iC1 SER 29 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 3k4iC1 SER 29 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 3k4iC1 ASP 30 H -0.00 0.61 -0.12 -0.55 8.40 8.34 3k4iC1 ASP 30 HA -0.00 0.00 0.42 -0.75 4.63 4.30 3k4iC1 ASP 30 HB2 -0.00 0.09 0.15 -0.04 2.71 2.91 3k4iC1 ASP 30 HB3 0.00 -0.03 0.04 -0.04 2.70 2.67 3k4iC1 ALA 31 H -0.00 0.48 -0.27 -0.55 8.40 8.06 3k4iC1 ALA 31 HA 0.00 0.01 0.37 -0.75 4.34 3.96 3k4iC1 ALA 31 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 3k4iC1 LEU 32 H -0.00 0.60 -0.03 -0.55 8.37 8.39 3k4iC1 LEU 32 HA -0.00 -0.02 0.51 -0.75 4.35 4.09 3k4iC1 LEU 32 HB2 -0.01 0.05 0.21 -0.04 1.64 1.85 3k4iC1 LEU 32 HB3 -0.00 0.14 -0.02 -0.04 1.64 1.71 3k4iC1 LEU 32 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 3k4iC1 LEU 32 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3k4iC1 LEU 32 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 3k4iC1 ASP 33 H -0.00 0.58 -0.16 -0.55 8.40 8.27 3k4iC1 ASP 33 HA -0.00 0.02 0.31 -0.75 4.63 4.20 3k4iC1 ASP 33 HB2 -0.00 0.14 0.18 -0.04 2.71 2.99 3k4iC1 ASP 33 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.59 3k4iC1 SER 34 H -0.00 0.45 -0.27 -0.55 8.46 8.10 3k4iC1 SER 34 HA 0.00 0.01 0.52 -0.75 4.49 4.27 3k4iC1 SER 34 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 3k4iC1 SER 34 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 3k4iC1 LEU 35 H -0.00 0.47 -0.50 -0.55 8.37 7.79 3k4iC1 LEU 35 HA 0.00 0.10 0.84 -0.75 4.35 4.53 3k4iC1 LEU 35 HB2 0.00 0.09 0.14 -0.04 1.64 1.83 3k4iC1 LEU 35 HB3 0.00 -0.09 0.16 -0.04 1.64 1.67 3k4iC1 LEU 35 HG 0.00 0.07 -0.17 -0.04 1.64 1.50 3k4iC1 LEU 35 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 3k4iC1 LEU 35 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3k4iC1 GLY 36 H -0.00 0.37 -0.15 -0.55 8.43 8.10 3k4iC1 GLY 36 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 3k4iC1 GLY 36 HA3 -0.00 0.05 0.46 -0.51 4.01 4.01 3k4iC1 ILE 37 H -0.00 0.38 -0.05 -0.55 8.25 8.03 3k4iC1 ILE 37 HA -0.00 0.15 0.81 -0.75 4.18 4.38 3k4iC1 ILE 37 HB -0.00 -0.02 -0.01 -0.04 1.89 1.82 3k4iC1 ILE 37 HG12 0.00 0.06 -0.07 -0.04 1.49 1.44 3k4iC1 ILE 37 HG13 0.00 0.06 -0.52 -0.04 1.21 0.70 3k4iC1 ILE 37 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.69 3k4iC1 ILE 37 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.76 3k4iC1 ASP 38 H -0.01 0.19 0.17 -0.55 8.40 8.20 3k4iC1 ASP 38 HA -0.01 0.04 0.76 -0.75 4.63 4.67 3k4iC1 ASP 38 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 3k4iC1 ASP 38 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 3k4iC1 GLY 39 H -0.01 0.01 0.20 -0.55 8.43 8.08 3k4iC1 GLY 39 HA2 -0.01 0.30 0.98 -0.51 4.01 4.76 3k4iC1 GLY 39 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 3k4iC1 GLY 40 H -0.01 -0.06 0.14 -0.55 8.43 7.95 3k4iC1 GLY 40 HA2 -0.03 0.26 0.54 -0.51 4.01 4.27 3k4iC1 GLY 40 HA3 -0.02 -0.05 0.31 -0.51 4.01 3.74 3k4iC1 LEU 41 H -0.03 0.50 0.25 -0.55 8.37 8.55 3k4iC1 LEU 41 HA -0.01 0.22 0.78 -0.75 4.35 4.59 3k4iC1 LEU 41 HB2 -0.03 -0.06 0.16 -0.04 1.64 1.68 3k4iC1 LEU 41 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.51 3k4iC1 LEU 41 HG -0.04 0.12 -0.20 -0.04 1.64 1.48 3k4iC1 LEU 41 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.63 3k4iC1 LEU 41 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.68 3k4iC1 PRO 42 HA 0.01 0.02 0.25 -0.51 4.44 4.21 3k4iC1 PRO 42 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 3k4iC1 PRO 42 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 3k4iC1 PRO 42 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 3k4iC1 PRO 42 HG3 0.00 0.06 0.06 -0.04 2.03 2.10 3k4iC1 PRO 42 HD2 -0.00 0.08 0.15 -0.04 3.68 3.86 3k4iC1 PRO 42 HD3 -0.01 0.34 0.03 -0.04 3.65 3.98 3k4iC1 GLY 43 H 0.02 0.13 0.12 -0.55 8.43 8.15 3k4iC1 GLY 43 HA2 0.03 -0.00 0.34 -0.51 4.01 3.87 3k4iC1 GLY 43 HA3 0.03 0.12 0.51 -0.51 4.01 4.15 3k4iC1 ILE 44 H 0.02 0.42 -0.42 -0.55 8.25 7.72 3k4iC1 ILE 44 HA 0.04 0.13 0.54 -0.75 4.18 4.13 3k4iC1 ILE 44 HB 0.01 0.04 0.06 -0.04 1.89 1.96 3k4iC1 ILE 44 HG12 0.01 0.03 -0.18 -0.04 1.49 1.32 3k4iC1 ILE 44 HG13 0.01 0.09 -0.27 -0.04 1.21 1.00 3k4iC1 ILE 44 HG23 0.06 -0.02 -0.32 -0.04 0.93 0.61 3k4iC1 ILE 44 HD13 0.00 -0.04 -0.29 -0.04 0.88 0.51 3k4iC1 ALA 45 H 0.06 0.66 0.18 -0.55 8.40 8.75 3k4iC1 ALA 45 HA 0.09 0.05 0.41 -0.75 4.34 4.15 3k4iC1 ALA 45 HB3 0.04 0.03 -0.00 -0.04 1.41 1.43 3k4iC1 SER 46 H 0.15 0.15 0.13 -0.55 8.46 8.35 3k4iC1 SER 46 HA -0.43 0.11 0.67 -0.75 4.49 4.09 3k4iC1 SER 46 HB2 0.25 0.17 0.02 -0.04 3.95 4.35 3k4iC1 SER 46 HB3 0.03 -0.00 0.13 -0.04 3.93 4.05 3k4iC1 GLN 47 H -0.40 0.67 0.38 -0.55 8.47 8.58 3k4iC1 GLN 47 HA -0.07 0.15 0.80 -0.75 4.36 4.49 3k4iC1 GLN 47 HB2 -0.14 0.07 -0.03 -0.04 2.15 2.01 3k4iC1 GLN 47 HB3 -0.05 -0.10 0.04 -0.04 2.02 1.87 3k4iC1 GLN 47 HG2 -0.08 0.12 -0.06 -0.04 2.40 2.34 3k4iC1 GLN 47 HG3 -0.03 -0.06 -0.14 -0.04 2.39 2.12 3k4iC1 GLN 47 HE21 0.02 -0.04 -0.14 -0.04 6.97 6.77 3k4iC1 GLN 47 HE22 0.00 0.21 -0.03 -0.04 7.69 7.83 3k4iC1 VAL 48 H -0.27 0.14 -0.04 -0.55 8.24 7.52 3k4iC1 VAL 48 HA -0.07 0.22 0.95 -0.75 4.13 4.48 3k4iC1 VAL 48 HB -0.17 -0.06 0.04 -0.04 2.12 1.89 3k4iC1 VAL 48 HG13 -0.04 0.03 -0.14 -0.04 0.97 0.78 3k4iC1 VAL 48 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.64 3k4iC1 PRO 49 HA -0.03 -0.03 0.35 -0.51 4.44 4.22 3k4iC1 PRO 49 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 3k4iC1 PRO 49 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 3k4iC1 PRO 49 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 3k4iC1 PRO 49 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.00 3k4iC1 PRO 49 HD2 -0.03 0.09 0.16 -0.04 3.68 3.87 3k4iC1 PRO 49 HD3 -0.04 0.26 -0.11 -0.04 3.65 3.72 3k4iC1 GLY 50 H -0.01 0.06 0.20 -0.55 8.43 8.14 3k4iC1 GLY 50 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 3k4iC1 GLY 50 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 3k4iC1 THR 51 H -0.03 0.21 -0.17 -0.55 8.28 7.74 3k4iC1 THR 51 HA -0.01 0.25 0.94 -0.75 4.39 4.81 3k4iC1 THR 51 HB -0.06 0.02 -0.01 -0.04 4.32 4.23 3k4iC1 THR 51 HG23 -0.05 0.04 -0.31 -0.04 1.22 0.86 3k4iC1 ARG 52 H 0.02 0.40 0.28 -0.55 8.46 8.61 3k4iC1 ARG 52 HA 0.20 0.10 0.49 -0.75 4.34 4.38 3k4iC1 ARG 52 HB2 0.01 0.13 0.28 -0.04 1.90 2.27 3k4iC1 ARG 52 HB3 0.04 -0.08 0.06 -0.04 1.80 1.77 3k4iC1 ARG 52 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.57 3k4iC1 ARG 52 HG3 -0.01 0.03 -0.13 -0.04 1.67 1.51 3k4iC1 ARG 52 HD2 -0.01 -0.09 -0.05 -0.04 3.22 3.03 3k4iC1 ARG 52 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 3k4iC1 CYS 53 H -0.04 0.54 0.37 -0.55 8.50 8.82 3k4iC1 CYS 53 HA -0.02 0.13 0.47 -0.75 4.58 4.41 3k4iC1 CYS 53 HB2 -0.04 -0.03 -0.15 -0.04 2.97 2.71 3k4iC1 CYS 53 HB3 -0.03 0.28 0.06 -0.04 2.97 3.24 3k4iC1 VAL 54 H -0.03 0.30 0.14 -0.55 8.24 8.11 3k4iC1 VAL 54 HA -0.05 0.15 0.84 -0.75 4.13 4.32 3k4iC1 VAL 54 HB -0.02 -0.00 0.05 -0.04 2.12 2.11 3k4iC1 VAL 54 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 3k4iC1 VAL 54 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 3k4iC1 GLY 55 H -0.02 0.31 0.21 -0.55 8.43 8.38 3k4iC1 GLY 55 HA2 0.01 0.05 0.31 -0.51 4.01 3.88 3k4iC1 GLY 55 HA3 0.02 0.14 0.42 -0.51 4.01 4.08 3k4iC1 ILE 56 H 0.05 0.50 0.31 -0.55 8.25 8.56 3k4iC1 ILE 56 HA 0.04 0.29 0.66 -0.75 4.18 4.43 3k4iC1 ILE 56 HB 0.08 -0.00 0.06 -0.04 1.89 1.98 3k4iC1 ILE 56 HG12 0.04 0.03 0.03 -0.04 1.49 1.56 3k4iC1 ILE 56 HG13 0.05 -0.02 0.01 -0.04 1.21 1.20 3k4iC1 ILE 56 HG23 0.08 0.05 -0.08 -0.04 0.93 0.93 3k4iC1 ILE 56 HD13 0.04 0.03 -0.12 -0.04 0.88 0.78 3k4iC1 ALA 57 H 0.05 0.66 0.26 -0.55 8.40 8.83 3k4iC1 ALA 57 HA 0.07 0.30 0.41 -0.75 4.34 4.37 3k4iC1 ALA 57 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 3k4iC1 PHE 58 H 0.22 0.61 0.33 -0.55 8.34 8.95 3k4iC1 PHE 58 HA 0.03 0.06 0.83 -0.75 4.62 4.79 3k4iC1 PHE 58 HB2 0.07 0.09 0.04 -0.04 3.15 3.30 3k4iC1 PHE 58 HB3 0.09 -0.04 0.11 -0.04 3.06 3.18 3k4iC1 PHE 58 HD2 0.05 -0.02 -0.17 -0.04 7.28 7.11 3k4iC1 PHE 58 HE2 0.01 0.02 -0.12 -0.04 7.38 7.26 3k4iC1 PHE 58 HZ 0.09 -0.01 -0.10 -0.04 7.32 7.26 3k4iC1 THR 59 H -0.38 0.09 0.15 -0.55 8.28 7.59 3k4iC1 THR 59 HA -0.02 0.33 0.74 -0.75 4.39 4.69 3k4iC1 THR 59 HB -0.09 0.08 0.01 -0.04 4.32 4.27 3k4iC1 THR 59 HG23 -0.05 0.02 -0.23 -0.04 1.22 0.92 3k4iC1 VAL 60 H -0.04 0.62 0.44 -0.55 8.24 8.72 3k4iC1 VAL 60 HA -0.25 0.15 1.04 -0.75 4.13 4.32 3k4iC1 VAL 60 HB -0.04 -0.08 0.13 -0.04 2.12 2.09 3k4iC1 VAL 60 HG13 -0.57 -0.01 -0.13 -0.04 0.97 0.23 3k4iC1 VAL 60 HG23 -0.24 0.03 -0.26 -0.04 0.95 0.44 3k4iC1 GLN 61 H -0.21 0.73 0.40 -0.55 8.47 8.84 3k4iC1 GLN 61 HA -0.01 0.16 1.13 -0.75 4.36 4.88 3k4iC1 GLN 61 HB2 -0.06 0.02 0.00 -0.04 2.15 2.07 3k4iC1 GLN 61 HB3 -0.09 -0.03 0.20 -0.04 2.02 2.05 3k4iC1 GLN 61 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.30 3k4iC1 GLN 61 HG3 -0.02 0.13 -0.18 -0.04 2.39 2.27 3k4iC1 GLN 61 HE21 0.04 -0.20 0.07 -0.04 6.97 6.84 3k4iC1 GLN 61 HE22 0.05 0.55 0.22 -0.04 7.69 8.48 3k4iC1 TYR 62 H 0.18 0.55 0.39 -0.55 8.29 8.86 3k4iC1 TYR 62 HA 0.01 0.10 0.87 -0.75 4.56 4.78 3k4iC1 TYR 62 HB2 0.02 0.01 0.18 -0.04 3.06 3.23 3k4iC1 TYR 62 HB3 0.02 -0.01 0.09 -0.04 2.98 3.04 3k4iC1 TYR 62 HD2 0.03 0.06 -0.36 -0.04 7.15 6.84 3k4iC1 TYR 62 HE2 0.08 -0.01 -0.18 -0.04 6.85 6.70 3k4iC1 GLN 63 H 0.16 0.53 0.34 -0.55 8.47 8.95 3k4iC1 GLN 63 HA 0.06 0.10 0.55 -0.75 4.36 4.32 3k4iC1 GLN 63 HB2 0.03 0.02 0.11 -0.04 2.15 2.26 3k4iC1 GLN 63 HB3 0.02 0.01 -0.16 -0.04 2.02 1.85 3k4iC1 GLN 63 HG2 0.03 0.03 -0.25 -0.04 2.40 2.17 3k4iC1 GLN 63 HG3 0.04 0.26 -0.32 -0.04 2.39 2.33 3k4iC1 GLN 63 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3k4iC1 GLN 63 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3k4iC1 PRO 64 HA 0.04 0.08 0.51 -0.51 4.44 4.57 3k4iC1 PRO 64 HB2 0.02 0.05 -0.06 -0.04 2.28 2.26 3k4iC1 PRO 64 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 3k4iC1 PRO 64 HG2 0.02 0.03 0.06 -0.04 2.03 2.11 3k4iC1 PRO 64 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 3k4iC1 PRO 64 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 3k4iC1 PRO 64 HD3 0.04 0.11 0.17 -0.04 3.65 3.92 3k4iC1 VAL 65 H 0.04 0.20 0.01 -0.55 8.24 7.94 3k4iC1 VAL 65 HA 0.04 -0.04 0.29 -0.75 4.13 3.67 3k4iC1 VAL 65 HB 0.03 0.05 -0.05 -0.04 2.12 2.10 3k4iC1 VAL 65 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 3k4iC1 VAL 65 HG23 0.04 0.04 -0.54 -0.04 0.95 0.45 3k4iC1 ASP 66 H 0.03 0.04 0.05 -0.55 8.40 7.97 3k4iC1 ASP 66 HA 0.02 0.17 0.54 -0.75 4.63 4.61 3k4iC1 ASP 66 HB2 0.02 0.13 -0.05 -0.04 2.71 2.77 3k4iC1 ASP 66 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 3k4iC1 ALA 67 H 0.02 0.17 0.10 -0.55 8.40 8.13 3k4iC1 ALA 67 HA 0.01 0.01 0.41 -0.75 4.34 4.02 3k4iC1 ALA 67 HB3 0.01 0.05 0.02 -0.04 1.41 1.46 3k4iC1 SER 68 H 0.01 0.73 -0.54 -0.55 8.46 8.11 3k4iC1 SER 68 HA 0.01 0.06 0.13 -0.75 4.49 3.94 3k4iC1 SER 68 HB2 0.01 0.21 0.24 -0.04 3.95 4.36 3k4iC1 SER 68 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 3k4iC1 ALA 75 HA -0.22 0.04 0.13 -0.75 4.34 3.53 3k4iC1 ALA 75 HB3 -0.21 -0.00 -0.04 -0.04 1.41 1.11 3k4iC1 ASN 76 H -0.07 0.23 0.07 -0.55 8.53 8.21 3k4iC1 ASN 76 HA -0.17 0.03 0.28 -0.75 4.76 4.15 3k4iC1 ASN 76 HB2 -0.03 0.03 0.02 -0.04 2.88 2.86 3k4iC1 ASN 76 HB3 -0.05 0.01 0.11 -0.04 2.79 2.83 3k4iC1 ASN 76 HD21 0.04 0.00 0.03 -0.04 7.03 7.06 3k4iC1 ASN 76 HD22 0.00 0.00 0.04 -0.04 7.74 7.74 3k4iC1 TYR 77 H 0.09 0.11 -0.37 -0.55 8.29 7.57 3k4iC1 TYR 77 HA -0.00 0.06 0.32 -0.75 4.56 4.18 3k4iC1 TYR 77 HB2 0.13 0.01 0.01 -0.04 3.06 3.18 3k4iC1 TYR 77 HB3 0.03 -0.03 -0.00 -0.04 2.98 2.93 3k4iC1 TYR 77 HD2 0.03 -0.04 -0.27 -0.04 7.15 6.82 3k4iC1 TYR 77 HE2 0.18 0.02 -0.12 -0.04 6.85 6.89 3k4iC1 ILE 78 H -0.67 0.61 -0.36 -0.55 8.25 7.28 3k4iC1 ILE 78 HA -0.40 0.04 0.22 -0.75 4.18 3.28 3k4iC1 ILE 78 HB -0.83 0.06 0.05 -0.04 1.89 1.12 3k4iC1 ILE 78 HG12 -0.22 0.05 -0.07 -0.04 1.49 1.20 3k4iC1 ILE 78 HG13 -0.14 -0.01 -0.00 -0.04 1.21 1.01 3k4iC1 ILE 78 HG23 -1.12 0.01 -0.17 -0.04 0.93 -0.39 3k4iC1 ILE 78 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.63 3k4iC1 ASP 79 H -0.33 0.25 -0.23 -0.55 8.40 7.55 3k4iC1 ASP 79 HA 0.01 0.08 0.45 -0.75 4.63 4.42 3k4iC1 ASP 79 HB2 -0.08 0.06 0.02 -0.04 2.71 2.67 3k4iC1 ASP 79 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 3k4iC1 GLN 80 H -0.05 0.42 -0.49 -0.55 8.47 7.80 3k4iC1 GLN 80 HA 0.05 0.08 0.58 -0.75 4.36 4.32 3k4iC1 GLN 80 HB2 0.20 0.11 0.02 -0.04 2.15 2.44 3k4iC1 GLN 80 HB3 0.19 -0.06 0.07 -0.04 2.02 2.18 3k4iC1 GLN 80 HG2 0.06 -0.03 -0.09 -0.04 2.40 2.30 3k4iC1 GLN 80 HG3 0.09 0.04 0.03 -0.04 2.39 2.51 3k4iC1 GLN 80 HE21 0.13 -0.03 -0.01 -0.04 6.97 7.02 3k4iC1 GLN 80 HE22 0.33 0.05 -0.01 -0.04 7.69 8.02 3k4iC1 VAL 81 H -0.14 0.40 -0.24 -0.55 8.24 7.72 3k4iC1 VAL 81 HA -0.61 0.03 0.33 -0.75 4.13 3.13 3k4iC1 VAL 81 HB -0.10 0.08 0.10 -0.04 2.12 2.17 3k4iC1 VAL 81 HG13 -0.19 0.01 -0.12 -0.04 0.97 0.63 3k4iC1 VAL 81 HG23 -0.76 -0.03 -0.02 -0.04 0.95 0.10 3k4iC1 PRO 82 HA 0.04 0.05 0.51 -0.51 4.44 4.53 3k4iC1 PRO 82 HB2 0.08 0.06 -0.06 -0.04 2.28 2.31 3k4iC1 PRO 82 HB3 0.06 -0.02 0.10 -0.04 2.02 2.12 3k4iC1 PRO 82 HG2 0.15 -0.02 0.07 -0.04 2.03 2.18 3k4iC1 PRO 82 HG3 0.11 0.06 0.09 -0.04 2.03 2.25 3k4iC1 PRO 82 HD2 0.18 0.00 0.19 -0.04 3.68 4.01 3k4iC1 PRO 82 HD3 0.15 0.30 0.33 -0.04 3.65 4.39 3k4iC1 SER 83 H 0.03 0.06 0.17 -0.55 8.46 8.17 3k4iC1 SER 83 HA 0.04 0.17 0.54 -0.75 4.49 4.48 3k4iC1 SER 83 HB2 0.02 0.06 0.14 -0.04 3.95 4.12 3k4iC1 SER 83 HB3 0.02 -0.09 0.15 -0.04 3.93 3.97 3k4iC1 GLY 84 H 0.05 0.76 0.39 -0.55 8.43 9.08 3k4iC1 GLY 84 HA2 0.04 0.03 0.43 -0.51 4.01 4.00 3k4iC1 GLY 84 HA3 0.04 0.04 0.64 -0.51 4.01 4.21 3k4iC1 SER 85 H 0.07 0.35 -0.03 -0.55 8.46 8.30 3k4iC1 SER 85 HA 0.09 0.11 0.65 -0.75 4.49 4.58 3k4iC1 SER 85 HB2 0.08 -0.03 0.02 -0.04 3.95 3.97 3k4iC1 SER 85 HB3 0.15 -0.04 -0.09 -0.04 3.93 3.91 3k4iC1 VAL 86 H 0.08 0.53 -0.02 -0.55 8.24 8.27 3k4iC1 VAL 86 HA 0.04 0.14 0.67 -0.75 4.13 4.23 3k4iC1 VAL 86 HB 0.01 -0.02 -0.27 -0.04 2.12 1.80 3k4iC1 VAL 86 HG13 -0.04 0.00 -0.46 -0.04 0.97 0.43 3k4iC1 VAL 86 HG23 -0.02 -0.01 -0.38 -0.04 0.95 0.50 3k4iC1 ILE 87 H 0.05 0.57 0.23 -0.55 8.25 8.55 3k4iC1 ILE 87 HA 0.24 0.18 0.60 -0.75 4.18 4.44 3k4iC1 ILE 87 HB 0.03 0.01 0.17 -0.04 1.89 2.05 3k4iC1 ILE 87 HG12 0.22 0.01 -0.04 -0.04 1.49 1.64 3k4iC1 ILE 87 HG13 0.17 -0.01 -0.08 -0.04 1.21 1.25 3k4iC1 ILE 87 HG23 0.32 -0.01 -0.20 -0.04 0.93 1.00 3k4iC1 ILE 87 HD13 0.45 -0.00 -0.07 -0.04 0.88 1.22 3k4iC1 VAL 88 H 0.13 0.67 0.33 -0.55 8.24 8.82 3k4iC1 VAL 88 HA 0.02 0.25 0.97 -0.75 4.13 4.62 3k4iC1 VAL 88 HB 0.02 -0.09 0.04 -0.04 2.12 2.05 3k4iC1 VAL 88 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 3k4iC1 VAL 88 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 3k4iC1 SER 89 H 0.05 0.79 0.34 -0.55 8.46 9.10 3k4iC1 SER 89 HA 0.10 0.20 0.96 -0.75 4.49 4.99 3k4iC1 SER 89 HB2 0.15 0.02 0.03 -0.04 3.95 4.10 3k4iC1 SER 89 HB3 0.29 -0.03 -0.12 -0.04 3.93 4.03 3k4iC1 SER 90 H 0.13 0.74 0.41 -0.55 8.46 9.19 3k4iC1 SER 90 HA 0.06 0.07 1.10 -0.75 4.49 4.97 3k4iC1 SER 90 HB2 0.03 0.04 -0.05 -0.04 3.95 3.92 3k4iC1 SER 90 HB3 0.04 0.05 0.25 -0.04 3.93 4.22 3k4iC1 ASN 91 H 0.04 0.58 0.24 -0.55 8.53 8.84 3k4iC1 ASN 91 HA 0.11 0.15 0.81 -0.75 4.76 5.07 3k4iC1 ASN 91 HB2 -0.18 -0.01 -0.22 -0.04 2.88 2.43 3k4iC1 ASN 91 HB3 -0.07 0.06 0.09 -0.04 2.79 2.82 3k4iC1 ASN 91 HD21 -0.09 0.00 -0.16 -0.04 7.03 6.74 3k4iC1 ASN 91 HD22 -0.12 0.06 -0.10 -0.04 7.74 7.54 3k4iC1 SER 92 H 0.04 0.13 -0.02 -0.55 8.46 8.06 3k4iC1 SER 92 HA 0.02 0.05 0.34 -0.75 4.49 4.14 3k4iC1 SER 92 HB2 0.02 0.15 -0.20 -0.04 3.95 3.88 3k4iC1 SER 92 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 3k4iC1 GLY 93 H 0.00 0.16 -0.31 -0.55 8.43 7.74 3k4iC1 GLY 93 HA2 -0.02 -0.06 -0.13 -0.51 4.01 3.30 3k4iC1 GLY 93 HA3 0.02 0.04 0.22 -0.51 4.01 3.79 3k4iC1 ARG 94 H -0.02 0.43 -0.34 -0.55 8.46 7.98 3k4iC1 ARG 94 HA 0.05 0.04 0.40 -0.75 4.34 4.08 3k4iC1 ARG 94 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 3k4iC1 ARG 94 HB3 0.01 -0.21 0.03 -0.04 1.80 1.58 3k4iC1 ARG 94 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 3k4iC1 ARG 94 HG3 0.01 0.15 -0.00 -0.04 1.67 1.79 3k4iC1 ARG 94 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 3k4iC1 ARG 94 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 3k4iC1 HIS 95 H 0.10 0.12 0.19 -0.55 8.41 8.28 3k4iC1 HIS 95 HA -0.06 0.19 0.74 -0.75 4.63 4.75 3k4iC1 HIS 95 HB2 -0.11 -0.02 0.07 -0.04 3.26 3.16 3k4iC1 HIS 95 HB3 -0.21 -0.00 0.05 -0.04 3.20 3.00 3k4iC1 HIS 95 HD2 -0.07 -0.05 -0.05 -0.04 6.97 6.75 3k4iC1 HIS 95 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.67 3k4iC1 ASP 96 H 0.02 0.02 -0.04 -0.55 8.40 7.86 3k4iC1 ASP 96 HA -0.10 0.19 0.56 -0.75 4.63 4.53 3k4iC1 ASP 96 HB2 0.07 0.03 0.10 -0.04 2.71 2.87 3k4iC1 ASP 96 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.64 3k4iC1 CYS 97 H 0.07 0.17 -0.29 -0.55 8.50 7.90 3k4iC1 CYS 97 HA 0.17 0.28 0.29 -0.75 4.58 4.57 3k4iC1 CYS 97 HB2 0.03 0.00 -0.25 -0.04 2.97 2.71 3k4iC1 CYS 97 HB3 0.07 0.12 -0.20 -0.04 2.97 2.92 3k4iC1 THR 98 H 0.04 0.45 0.01 -0.55 8.28 8.24 3k4iC1 THR 98 HA 0.04 0.31 0.69 -0.75 4.39 4.68 3k4iC1 THR 98 HB 0.08 -0.15 -0.04 -0.04 4.32 4.17 3k4iC1 THR 98 HG23 0.13 0.06 -0.70 -0.04 1.22 0.67 3k4iC1 VAL 99 H 0.07 0.52 0.19 -0.55 8.24 8.47 3k4iC1 VAL 99 HA 0.00 0.14 0.83 -0.75 4.13 4.35 3k4iC1 VAL 99 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 3k4iC1 VAL 99 HG13 -0.75 -0.00 -0.30 -0.04 0.97 -0.12 3k4iC1 VAL 99 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.75 3k4iC1 TRP 100 H 0.18 0.17 0.01 -0.55 7.97 7.78 3k4iC1 TRP 100 HA 0.05 0.10 0.39 -0.75 4.62 4.40 3k4iC1 TRP 100 HB2 0.09 0.11 -0.21 -0.04 3.23 3.17 3k4iC1 TRP 100 HB3 0.05 -0.08 -0.04 -0.04 3.23 3.12 3k4iC1 TRP 100 HD1 0.04 -0.05 -0.23 -0.04 7.22 6.95 3k4iC1 TRP 100 HE1 -0.13 -0.00 -0.07 -0.04 10.20 9.96 3k4iC1 TRP 100 HE3 0.17 0.11 0.04 -0.04 7.59 7.86 3k4iC1 TRP 100 HZ2 -0.39 0.01 -0.06 -0.04 7.44 6.96 3k4iC1 TRP 100 HZ3 0.16 -0.02 -0.07 -0.04 7.13 7.16 3k4iC1 TRP 100 HH2 0.06 -0.01 -0.10 -0.04 7.19 7.10 3k4iC1 GLY 101 H -0.77 0.28 0.07 -0.55 8.43 7.46 3k4iC1 GLY 101 HA2 -0.02 0.36 0.38 -0.51 4.01 4.23 3k4iC1 GLY 101 HA3 -0.12 -0.09 0.29 -0.51 4.01 3.58 3k4iC1 ASP 102 H -0.09 0.07 0.09 -0.55 8.40 7.93 3k4iC1 ASP 102 HA -0.11 0.15 0.21 -0.75 4.63 4.12 3k4iC1 ASP 102 HB2 0.11 0.07 -0.02 -0.04 2.71 2.84 3k4iC1 ASP 102 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 3k4iC1 ILE 103 H -0.12 0.02 -0.10 -0.55 8.25 7.50 3k4iC1 ILE 103 HA -0.01 0.10 0.26 -0.75 4.18 3.77 3k4iC1 ILE 103 HB -0.17 -0.01 0.03 -0.04 1.89 1.70 3k4iC1 ILE 103 HG12 -0.06 0.06 0.01 -0.04 1.49 1.45 3k4iC1 ILE 103 HG13 -0.06 -0.09 0.02 -0.04 1.21 1.04 3k4iC1 ILE 103 HG23 -0.12 0.02 0.02 -0.04 0.93 0.81 3k4iC1 ILE 103 HD13 -0.07 0.01 -0.00 -0.04 0.88 0.77 3k4iC1 THR 105 HA -0.15 -0.04 0.26 -0.75 4.39 3.70 3k4iC1 THR 105 HB -0.28 0.03 0.00 -0.04 4.32 4.03 3k4iC1 THR 105 HG23 -0.22 -0.00 -0.26 -0.04 1.22 0.70 3k4iC1 HIS 106 H -0.16 0.73 -0.42 -0.55 8.41 8.01 3k4iC1 HIS 106 HA -0.06 0.03 0.49 -0.75 4.63 4.34 3k4iC1 HIS 106 HB2 -0.06 0.05 0.10 -0.04 3.26 3.31 3k4iC1 HIS 106 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.06 3k4iC1 HIS 106 HD2 -0.07 -0.03 -0.21 -0.04 6.97 6.62 3k4iC1 HIS 106 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 3k4iC1 PHE 107 H 0.07 0.71 0.31 -0.55 8.34 8.87 3k4iC1 PHE 107 HA -0.04 0.04 0.47 -0.75 4.62 4.33 3k4iC1 PHE 107 HB2 -0.13 0.02 0.06 -0.04 3.15 3.05 3k4iC1 PHE 107 HB3 -0.18 -0.03 -0.08 -0.04 3.06 2.73 3k4iC1 PHE 107 HD2 -0.07 -0.01 -0.24 -0.04 7.28 6.92 3k4iC1 PHE 107 HE2 -0.06 0.08 -0.10 -0.04 7.38 7.26 3k4iC1 PHE 107 HZ -0.06 0.06 -0.09 -0.04 7.32 7.19 3k4iC1 ALA 108 H 0.10 0.16 -0.26 -0.55 8.40 7.84 3k4iC1 ALA 108 HA 0.20 -0.00 0.30 -0.75 4.34 4.09 3k4iC1 ALA 108 HB3 0.15 0.07 -0.01 -0.04 1.41 1.58 3k4iC1 LEU 109 H -0.05 0.49 -0.21 -0.55 8.37 8.05 3k4iC1 LEU 109 HA 0.06 0.09 0.47 -0.75 4.35 4.23 3k4iC1 LEU 109 HB2 -0.02 0.06 0.13 -0.04 1.64 1.78 3k4iC1 LEU 109 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 3k4iC1 LEU 109 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 3k4iC1 LEU 109 HD13 0.04 0.03 0.02 -0.04 0.93 0.98 3k4iC1 LEU 109 HD23 0.21 0.00 -0.04 -0.04 0.89 1.03 3k4iC1 ALA 110 H -0.12 0.39 -0.39 -0.55 8.40 7.73 3k4iC1 ALA 110 HA -0.08 0.10 0.79 -0.75 4.34 4.40 3k4iC1 ALA 110 HB3 -0.18 -0.02 0.11 -0.04 1.41 1.29 3k4iC1 ASN 111 H -0.15 0.33 -0.24 -0.55 8.53 7.91 3k4iC1 ASN 111 HA -0.15 0.16 0.91 -0.75 4.76 4.93 3k4iC1 ASN 111 HB2 -0.45 0.05 -0.00 -0.04 2.88 2.44 3k4iC1 ASN 111 HB3 -0.16 0.00 0.13 -0.04 2.79 2.73 3k4iC1 ASN 111 HD21 -0.91 -0.09 -0.11 -0.04 7.03 5.88 3k4iC1 ASN 111 HD22 -1.24 0.50 0.01 -0.04 7.74 6.97 3k4iC1 GLY 112 H -0.02 0.25 -0.07 -0.55 8.43 8.04 3k4iC1 GLY 112 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 3k4iC1 GLY 112 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 3k4iC1 ILE 113 H 0.08 0.30 -0.19 -0.55 8.25 7.90 3k4iC1 ILE 113 HA 0.11 0.08 0.80 -0.75 4.18 4.42 3k4iC1 ILE 113 HB 0.24 -0.11 0.11 -0.04 1.89 2.09 3k4iC1 ILE 113 HG12 0.11 0.07 -0.14 -0.04 1.49 1.49 3k4iC1 ILE 113 HG13 0.11 0.10 -0.25 -0.04 1.21 1.13 3k4iC1 ILE 113 HG23 0.25 -0.02 -0.11 -0.04 0.93 1.01 3k4iC1 ILE 113 HD13 0.29 -0.01 -0.10 -0.04 0.88 1.02 3k4iC1 LYS 114 H 0.09 0.75 0.31 -0.55 8.42 9.02 3k4iC1 LYS 114 HA 0.07 0.10 0.22 -0.75 4.32 3.97 3k4iC1 LYS 114 HB2 0.01 -0.04 -0.16 -0.04 1.87 1.64 3k4iC1 LYS 114 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 3k4iC1 LYS 114 HG2 0.05 -0.03 -0.04 -0.04 1.46 1.40 3k4iC1 LYS 114 HG3 0.02 0.17 0.01 -0.04 1.46 1.62 3k4iC1 LYS 114 HD2 0.04 0.00 -0.11 -0.04 1.69 1.58 3k4iC1 LYS 114 HD3 0.03 -0.07 0.06 -0.04 1.68 1.66 3k4iC1 LYS 114 HE2 0.01 -0.02 0.09 -0.04 2.99 3.03 3k4iC1 LYS 114 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 3k4iC1 GLY 115 H 0.06 0.20 0.12 -0.55 8.43 8.26 3k4iC1 GLY 115 HA2 -0.76 0.12 0.33 -0.51 4.01 3.20 3k4iC1 GLY 115 HA3 -0.17 0.07 0.39 -0.51 4.01 3.79 3k4iC1 THR 116 H -0.25 0.65 0.28 -0.55 8.28 8.41 3k4iC1 THR 116 HA -0.18 0.27 0.99 -0.75 4.39 4.72 3k4iC1 THR 116 HB -0.80 -0.05 0.01 -0.04 4.32 3.44 3k4iC1 THR 116 HG23 -0.57 -0.01 -0.22 -0.04 1.22 0.37 3k4iC1 VAL 117 H -0.06 0.79 0.32 -0.55 8.24 8.75 3k4iC1 VAL 117 HA 0.07 0.17 0.81 -0.75 4.13 4.41 3k4iC1 VAL 117 HB -0.03 -0.03 0.09 -0.04 2.12 2.11 3k4iC1 VAL 117 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 3k4iC1 VAL 117 HG23 -0.13 0.01 -0.28 -0.04 0.95 0.51 3k4iC1 ILE 118 H 0.03 0.53 0.17 -0.55 8.25 8.43 3k4iC1 ILE 118 HA 0.03 0.24 1.09 -0.75 4.18 4.79 3k4iC1 ILE 118 HB 0.01 -0.01 -0.02 -0.04 1.89 1.82 3k4iC1 ILE 118 HG12 0.04 0.02 -0.36 -0.04 1.49 1.15 3k4iC1 ILE 118 HG13 -0.06 0.03 -0.52 -0.04 1.21 0.62 3k4iC1 ILE 118 HG23 0.03 -0.03 -0.48 -0.04 0.93 0.41 3k4iC1 ILE 118 HD13 0.06 -0.02 -0.34 -0.04 0.88 0.55 3k4iC1 ASP 119 H 0.02 0.75 0.28 -0.55 8.40 8.90 3k4iC1 ASP 119 HA -0.00 0.15 0.67 -0.75 4.63 4.70 3k4iC1 ASP 119 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 3k4iC1 ASP 119 HB3 0.02 -0.03 0.37 -0.04 2.70 3.02 3k4iC1 GLY 120 H -0.06 0.42 0.05 -0.55 8.43 8.30 3k4iC1 GLY 120 HA2 -0.14 0.20 0.18 -0.51 4.01 3.75 3k4iC1 GLY 120 HA3 -0.06 0.03 0.13 -0.51 4.01 3.60 3k4iC1 VAL 121 H -0.07 0.28 0.10 -0.55 8.24 8.00 3k4iC1 VAL 121 HA -0.04 0.17 0.89 -0.75 4.13 4.41 3k4iC1 VAL 121 HB 0.03 -0.02 -0.33 -0.04 2.12 1.76 3k4iC1 VAL 121 HG13 -0.31 0.00 -0.47 -0.04 0.97 0.16 3k4iC1 VAL 121 HG23 0.03 0.05 -0.30 -0.04 0.95 0.69 3k4iC1 ALA 122 H 0.07 0.51 0.28 -0.55 8.40 8.70 3k4iC1 ALA 122 HA 0.15 -0.02 0.93 -0.75 4.34 4.65 3k4iC1 ALA 122 HB3 0.18 0.04 -0.08 -0.04 1.41 1.51 3k4iC1 ARG 123 H 0.13 0.65 0.33 -0.55 8.46 9.02 3k4iC1 ARG 123 HA 0.06 0.33 0.98 -0.75 4.34 4.96 3k4iC1 ARG 123 HB2 -0.01 -0.11 0.28 -0.04 1.90 2.01 3k4iC1 ARG 123 HB3 0.01 0.09 0.10 -0.04 1.80 1.97 3k4iC1 ARG 123 HG2 0.01 0.12 0.03 -0.04 1.67 1.79 3k4iC1 ARG 123 HG3 -0.01 -0.16 -0.08 -0.04 1.67 1.38 3k4iC1 ARG 123 HD2 -0.05 0.01 0.03 -0.04 3.22 3.17 3k4iC1 ARG 123 HD3 -0.03 0.11 -0.09 -0.04 3.22 3.16 3k4iC1 ASP 124 H 0.01 0.22 0.19 -0.55 8.40 8.27 3k4iC1 ASP 124 HA 0.01 0.01 0.37 -0.75 4.63 4.28 3k4iC1 ASP 124 HB2 0.01 0.15 -0.13 -0.04 2.71 2.70 3k4iC1 ASP 124 HB3 0.00 -0.03 0.22 -0.04 2.70 2.86 3k4iC1 ILE 125 H 0.04 0.14 -0.16 -0.55 8.25 7.73 3k4iC1 ILE 125 HA 0.06 0.16 0.23 -0.75 4.18 3.88 3k4iC1 ILE 125 HB 0.03 -0.05 0.05 -0.04 1.89 1.88 3k4iC1 ILE 125 HG12 0.06 -0.07 -0.05 -0.04 1.49 1.39 3k4iC1 ILE 125 HG13 0.05 0.05 -0.03 -0.04 1.21 1.24 3k4iC1 ILE 125 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 3k4iC1 ILE 125 HD13 0.07 0.06 -0.23 -0.04 0.88 0.74 3k4iC1 ASP 126 H 0.02 0.04 -0.22 -0.55 8.40 7.70 3k4iC1 ASP 126 HA 0.02 0.15 0.42 -0.75 4.63 4.46 3k4iC1 ASP 126 HB2 0.02 -0.06 0.05 -0.04 2.71 2.67 3k4iC1 ASP 126 HB3 0.02 0.07 -0.01 -0.04 2.70 2.73 3k4iC1 THR 127 H 0.02 0.09 -0.25 -0.55 8.28 7.59 3k4iC1 THR 127 HA 0.02 0.06 0.46 -0.75 4.39 4.18 3k4iC1 THR 127 HB 0.00 0.14 0.12 -0.04 4.32 4.54 3k4iC1 THR 127 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.98 3k4iC1 VAL 128 H 0.04 0.43 -0.14 -0.55 8.24 8.02 3k4iC1 VAL 128 HA 0.09 0.06 0.29 -0.75 4.13 3.81 3k4iC1 VAL 128 HB 0.08 0.06 0.08 -0.04 2.12 2.30 3k4iC1 VAL 128 HG13 0.17 0.00 -0.16 -0.04 0.97 0.94 3k4iC1 VAL 128 HG23 0.22 0.05 -0.12 -0.04 0.95 1.06 3k4iC1 ILE 129 H 0.03 0.57 -0.13 -0.55 8.25 8.17 3k4iC1 ILE 129 HA 0.01 0.09 0.48 -0.75 4.18 4.01 3k4iC1 ILE 129 HB 0.01 0.01 0.15 -0.04 1.89 2.02 3k4iC1 ILE 129 HG12 -0.01 0.03 0.09 -0.04 1.49 1.56 3k4iC1 ILE 129 HG13 0.01 0.12 0.09 -0.04 1.21 1.39 3k4iC1 ILE 129 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 3k4iC1 ILE 129 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 3k4iC1 ASN 130 H 0.02 0.49 -0.14 -0.55 8.53 8.35 3k4iC1 ASN 130 HA 0.02 0.00 0.36 -0.75 4.76 4.39 3k4iC1 ASN 130 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 3k4iC1 ASN 130 HB3 0.02 0.00 0.14 -0.04 2.79 2.91 3k4iC1 ASN 130 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.94 3k4iC1 ASN 130 HD22 0.05 -0.01 -0.08 -0.04 7.74 7.66 3k4iC1 CYS 131 H 0.02 0.54 -0.31 -0.55 8.50 8.20 3k4iC1 CYS 131 HA 0.03 0.06 0.53 -0.75 4.58 4.44 3k4iC1 CYS 131 HB2 0.00 0.05 0.01 -0.04 2.97 3.00 3k4iC1 CYS 131 HB3 0.01 0.00 -0.01 -0.04 2.97 2.94 3k4iC1 ASN 132 H 0.04 0.29 -0.55 -0.55 8.53 7.75 3k4iC1 ASN 132 HA 0.02 0.02 0.29 -0.75 4.76 4.34 3k4iC1 ASN 132 HB2 0.02 -0.02 -0.14 -0.04 2.88 2.70 3k4iC1 ASN 132 HB3 0.03 0.09 0.10 -0.04 2.79 2.97 3k4iC1 ASN 132 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 3k4iC1 ASN 132 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 3k4iC1 TYR 133 H 0.15 0.42 -0.10 -0.55 8.29 8.21 3k4iC1 TYR 133 HA 0.01 0.24 0.52 -0.75 4.56 4.58 3k4iC1 TYR 133 HB2 0.04 0.02 -0.10 -0.04 3.06 2.99 3k4iC1 TYR 133 HB3 0.05 -0.12 0.00 -0.04 2.98 2.86 3k4iC1 TYR 133 HD2 0.06 -0.02 -0.20 -0.04 7.15 6.95 3k4iC1 TYR 133 HE2 -0.23 0.09 -0.25 -0.04 6.85 6.42 3k4iC1 PRO 134 HA -0.32 0.01 0.41 -0.51 4.44 4.03 3k4iC1 PRO 134 HB2 -0.11 -0.05 0.19 -0.04 2.28 2.27 3k4iC1 PRO 134 HB3 0.07 -0.08 -0.16 -0.04 2.02 1.81 3k4iC1 PRO 134 HG2 -0.10 0.22 0.24 -0.04 2.03 2.35 3k4iC1 PRO 134 HG3 -0.09 -0.02 0.13 -0.04 2.03 2.01 3k4iC1 PRO 134 HD2 -0.72 0.14 0.16 -0.04 3.68 3.22 3k4iC1 PRO 134 HD3 -0.14 0.22 0.32 -0.04 3.65 4.01 3k4iC1 LEU 135 H -0.44 0.27 0.26 -0.55 8.37 7.91 3k4iC1 LEU 135 HA -0.25 0.24 0.93 -0.75 4.35 4.51 3k4iC1 LEU 135 HB2 -0.00 0.01 -0.13 -0.04 1.64 1.48 3k4iC1 LEU 135 HB3 -0.15 -0.04 0.03 -0.04 1.64 1.44 3k4iC1 LEU 135 HG -0.11 -0.02 -0.48 -0.04 1.64 0.99 3k4iC1 LEU 135 HD13 -0.25 0.03 -0.13 -0.04 0.93 0.55 3k4iC1 LEU 135 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 3k4iC1 PHE 136 H 0.04 0.77 0.33 -0.55 8.34 8.92 3k4iC1 PHE 136 HA -0.06 0.31 0.87 -0.75 4.62 4.99 3k4iC1 PHE 136 HB2 -0.09 -0.05 0.04 -0.04 3.15 3.01 3k4iC1 PHE 136 HB3 -0.06 0.05 -0.30 -0.04 3.06 2.71 3k4iC1 PHE 136 HD2 -0.11 0.09 -0.33 -0.04 7.28 6.89 3k4iC1 PHE 136 HE2 -0.11 0.13 -0.28 -0.04 7.38 7.07 3k4iC1 PHE 136 HZ -0.08 0.04 -0.46 -0.04 7.32 6.78 3k4iC1 SER 137 H 0.04 0.70 0.29 -0.55 8.46 8.94 3k4iC1 SER 137 HA 0.02 0.26 0.81 -0.75 4.49 4.83 3k4iC1 SER 137 HB2 -0.01 0.12 0.19 -0.04 3.95 4.22 3k4iC1 SER 137 HB3 -0.00 0.01 -0.33 -0.04 3.93 3.57 3k4iC1 ARG 138 H -0.04 0.65 0.40 -0.55 8.46 8.91 3k4iC1 ARG 138 HA 0.03 0.29 0.84 -0.75 4.34 4.74 3k4iC1 ARG 138 HB2 -0.22 0.05 0.01 -0.04 1.90 1.69 3k4iC1 ARG 138 HB3 0.03 -0.03 0.17 -0.04 1.80 1.93 3k4iC1 ARG 138 HG2 0.02 0.17 -0.05 -0.04 1.67 1.76 3k4iC1 ARG 138 HG3 -0.03 -0.07 0.19 -0.04 1.67 1.72 3k4iC1 ARG 138 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 3k4iC1 ARG 138 HD3 0.07 0.03 0.02 -0.04 3.22 3.30 3k4iC1 GLY 139 H -0.01 0.10 -0.28 -0.55 8.43 7.69 3k4iC1 GLY 139 HA2 0.05 0.04 0.24 -0.51 4.01 3.83 3k4iC1 GLY 139 HA3 0.07 0.18 0.76 -0.51 4.01 4.51 3k4iC1 ARG 140 H 0.09 0.27 0.18 -0.55 8.46 8.45 3k4iC1 ARG 140 HA 0.09 0.26 0.94 -0.75 4.34 4.87 3k4iC1 ARG 140 HB2 0.08 -0.01 0.11 -0.04 1.90 2.05 3k4iC1 ARG 140 HB3 0.08 -0.03 0.04 -0.04 1.80 1.85 3k4iC1 ARG 140 HG2 0.04 0.03 -0.11 -0.04 1.67 1.59 3k4iC1 ARG 140 HG3 0.04 -0.09 -0.30 -0.04 1.67 1.27 3k4iC1 ARG 140 HD2 0.04 0.01 -0.00 -0.04 3.22 3.22 3k4iC1 ARG 140 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.14 3k4iC1 PHE 141 H 0.17 0.66 0.17 -0.55 8.34 8.79 3k4iC1 PHE 141 HA 0.03 0.12 0.39 -0.75 4.62 4.40 3k4iC1 PHE 141 HB2 0.04 0.05 -0.32 -0.04 3.15 2.87 3k4iC1 PHE 141 HB3 0.02 -0.00 -0.29 -0.04 3.06 2.74 3k4iC1 PHE 141 HD2 0.02 -0.03 -0.11 -0.04 7.28 7.12 3k4iC1 PHE 141 HE2 0.02 0.02 0.03 -0.04 7.38 7.40 3k4iC1 PHE 141 HZ 0.02 -0.06 0.03 -0.04 7.32 7.27 3k4iC1 GLN 143 HA -0.15 -0.12 0.29 -0.75 4.36 3.62 3k4iC1 GLN 143 HB2 0.05 0.10 0.04 -0.04 2.15 2.30 3k4iC1 GLN 143 HB3 -0.00 0.09 0.04 -0.04 2.02 2.11 3k4iC1 GLN 143 HG2 -0.16 -0.05 0.08 -0.04 2.40 2.22 3k4iC1 GLN 143 HG3 -0.64 -0.07 0.08 -0.04 2.39 1.72 3k4iC1 GLN 143 HE21 0.14 0.01 0.03 -0.04 6.97 7.10 3k4iC1 GLN 143 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 3k4iC1 SER 144 H -0.04 0.07 0.13 -0.55 8.46 8.07 3k4iC1 SER 144 HA -0.02 0.03 0.43 -0.75 4.49 4.17 3k4iC1 SER 144 HB2 -0.03 0.01 0.14 -0.04 3.95 4.03 3k4iC1 SER 144 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 3k4iC1 ALA 145 H 0.00 0.16 0.20 -0.55 8.40 8.22 3k4iC1 ALA 145 HA 0.00 0.09 0.52 -0.75 4.34 4.20 3k4iC1 ALA 145 HB3 0.01 0.07 0.07 -0.04 1.41 1.52 3k4iC1 LYS 146 H 0.01 -0.03 -0.25 -0.55 8.42 7.59 3k4iC1 LYS 146 HA 0.03 0.02 0.28 -0.75 4.32 3.90 3k4iC1 LYS 146 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 3k4iC1 LYS 146 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 3k4iC1 LYS 146 HG2 0.01 0.03 -0.10 -0.04 1.46 1.35 3k4iC1 LYS 146 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3k4iC1 LYS 146 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 3k4iC1 LYS 146 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 3k4iC1 LYS 146 HE2 0.02 0.00 0.07 -0.04 2.99 3.03 3k4iC1 LYS 146 HE3 0.01 -0.03 0.05 -0.04 2.99 2.97 3k4iC1 ASN 147 H 0.03 0.10 0.16 -0.55 8.53 8.27 3k4iC1 ASN 147 HA 0.03 -0.02 0.29 -0.75 4.76 4.30 3k4iC1 ASN 147 HB2 0.02 0.19 -0.06 -0.04 2.88 2.99 3k4iC1 ASN 147 HB3 0.02 0.01 0.19 -0.04 2.79 2.97 3k4iC1 ASN 147 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 3k4iC1 ASN 147 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 3k4iC1 ARG 148 H 0.03 0.57 -0.26 -0.55 8.46 8.25 3k4iC1 ARG 148 HA 0.03 0.16 0.95 -0.75 4.34 4.72 3k4iC1 ARG 148 HB2 0.03 0.03 -0.02 -0.04 1.90 1.90 3k4iC1 ARG 148 HB3 0.04 -0.10 -0.10 -0.04 1.80 1.60 3k4iC1 ARG 148 HG2 0.04 -0.03 -0.13 -0.04 1.67 1.51 3k4iC1 ARG 148 HG3 0.03 0.13 -0.33 -0.04 1.67 1.46 3k4iC1 ARG 148 HD2 0.05 0.21 -0.06 -0.04 3.22 3.38 3k4iC1 ARG 148 HD3 0.07 -0.02 -0.11 -0.04 3.22 3.12 3k4iC1 THR 149 H 0.04 0.64 0.30 -0.55 8.28 8.72 3k4iC1 THR 149 HA 0.07 0.14 0.60 -0.75 4.39 4.45 3k4iC1 THR 149 HB 0.00 0.05 -0.23 -0.04 4.32 4.10 3k4iC1 THR 149 HG23 -0.10 -0.02 -0.18 -0.04 1.22 0.88 3k4iC1 GLN 150 H 0.17 0.59 0.21 -0.55 8.47 8.89 3k4iC1 GLN 150 HA 0.19 0.09 0.63 -0.75 4.36 4.51 3k4iC1 GLN 150 HB2 0.07 -0.01 0.07 -0.04 2.15 2.23 3k4iC1 GLN 150 HB3 0.07 -0.06 -0.26 -0.04 2.02 1.73 3k4iC1 GLN 150 HG2 0.06 0.17 -0.32 -0.04 2.40 2.27 3k4iC1 GLN 150 HG3 0.04 0.18 -0.40 -0.04 2.39 2.18 3k4iC1 GLN 150 HE21 0.02 -0.20 0.04 -0.04 6.97 6.79 3k4iC1 GLN 150 HE22 0.02 0.14 -0.08 -0.04 7.69 7.73 3k4iC1 LEU 151 H 0.07 0.09 0.11 -0.55 8.37 8.09 3k4iC1 LEU 151 HA -0.44 0.07 0.58 -0.75 4.35 3.81 3k4iC1 LEU 151 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 3k4iC1 LEU 151 HB3 -0.14 0.04 -0.12 -0.04 1.64 1.38 3k4iC1 LEU 151 HG -0.04 -0.04 -0.00 -0.04 1.64 1.52 3k4iC1 LEU 151 HD13 0.17 0.01 -0.03 -0.04 0.93 1.03 3k4iC1 LEU 151 HD23 -0.56 0.02 -0.10 -0.04 0.89 0.21 3k4iC1 LYS 152 H -0.20 0.62 0.45 -0.55 8.42 8.75 3k4iC1 LYS 152 HA -0.04 0.13 0.83 -0.75 4.32 4.48 3k4iC1 LYS 152 HB2 -0.02 -0.03 -0.15 -0.04 1.87 1.63 3k4iC1 LYS 152 HB3 -0.07 0.09 0.02 -0.04 1.79 1.79 3k4iC1 LYS 152 HG2 -0.04 -0.01 -0.26 -0.04 1.46 1.11 3k4iC1 LYS 152 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3k4iC1 LYS 152 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 3k4iC1 LYS 152 HD3 -0.03 0.00 -0.07 -0.04 1.68 1.55 3k4iC1 LYS 152 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3k4iC1 LYS 152 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3k4iC1 ALA 153 H -0.15 0.41 0.34 -0.55 8.40 8.46 3k4iC1 ALA 153 HA -0.07 0.10 0.69 -0.75 4.34 4.31 3k4iC1 ALA 153 HB3 -0.07 0.05 -0.12 -0.04 1.41 1.23 3k4iC1 VAL 154 H -0.08 0.22 0.18 -0.55 8.24 8.00 3k4iC1 VAL 154 HA -0.21 0.19 1.00 -0.75 4.13 4.35 3k4iC1 VAL 154 HB -0.29 0.14 0.20 -0.04 2.12 2.13 3k4iC1 VAL 154 HG13 -0.13 -0.04 -0.03 -0.04 0.97 0.73 3k4iC1 VAL 154 HG23 0.07 0.00 -0.03 -0.04 0.95 0.95 3k4iC1 GLN 155 H -0.43 0.59 0.27 -0.55 8.47 8.36 3k4iC1 GLN 155 HA -0.33 -0.10 0.41 -0.75 4.36 3.59 3k4iC1 GLN 155 HB2 -0.20 0.18 0.08 -0.04 2.15 2.17 3k4iC1 GLN 155 HB3 -0.20 -0.01 0.24 -0.04 2.02 2.01 3k4iC1 GLN 155 HG2 -0.97 -0.05 -0.11 -0.04 2.40 1.23 3k4iC1 GLN 155 HG3 -0.30 0.05 -0.02 -0.04 2.39 2.08 3k4iC1 GLN 155 HE21 -0.05 0.05 0.09 -0.04 6.97 7.01 3k4iC1 GLN 155 HE22 -0.09 0.04 0.04 -0.04 7.69 7.64 3k4iC1 VAL 156 H -0.15 0.05 -0.22 -0.55 8.24 7.37 3k4iC1 VAL 156 HA -0.06 0.23 0.84 -0.75 4.13 4.38 3k4iC1 VAL 156 HB -0.06 0.11 -0.01 -0.04 2.12 2.11 3k4iC1 VAL 156 HG13 -0.06 0.02 -0.19 -0.04 0.97 0.70 3k4iC1 VAL 156 HG23 -0.09 -0.03 -0.28 -0.04 0.95 0.51 3k4iC1 PRO 157 HA -0.10 0.25 0.65 -0.51 4.44 4.74 3k4iC1 PRO 157 HB2 -0.09 -0.01 -0.04 -0.04 2.28 2.09 3k4iC1 PRO 157 HB3 -0.15 0.02 0.03 -0.04 2.02 1.88 3k4iC1 PRO 157 HG2 -0.12 0.02 0.06 -0.04 2.03 1.96 3k4iC1 PRO 157 HG3 -0.20 0.03 0.08 -0.04 2.03 1.89 3k4iC1 PRO 157 HD2 -0.07 0.08 0.18 -0.04 3.68 3.83 3k4iC1 PRO 157 HD3 -0.07 0.15 0.20 -0.04 3.65 3.89 3k4iC1 LEU 158 H -0.06 0.63 0.39 -0.55 8.37 8.78 3k4iC1 LEU 158 HA -0.04 0.16 0.86 -0.75 4.35 4.58 3k4iC1 LEU 158 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.55 3k4iC1 LEU 158 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.52 3k4iC1 LEU 158 HG -0.05 0.10 -0.05 -0.04 1.64 1.60 3k4iC1 LEU 158 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3k4iC1 LEU 158 HD23 -0.05 0.00 -0.24 -0.04 0.89 0.56 3k4iC1 VAL 159 H -0.02 0.20 0.06 -0.55 8.24 7.94 3k4iC1 VAL 159 HA -0.03 0.41 0.76 -0.75 4.13 4.52 3k4iC1 VAL 159 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 3k4iC1 VAL 159 HG13 -0.02 -0.03 -0.35 -0.04 0.97 0.53 3k4iC1 VAL 159 HG23 -0.04 0.01 -0.30 -0.04 0.95 0.59 3k4iC1 ILE 160 H -0.01 0.85 0.09 -0.55 8.25 8.63 3k4iC1 ILE 160 HA -0.00 0.08 0.88 -0.75 4.18 4.39 3k4iC1 ILE 160 HB -0.01 0.11 0.04 -0.04 1.89 1.99 3k4iC1 ILE 160 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.33 3k4iC1 ILE 160 HG13 -0.01 -0.09 -0.41 -0.04 1.21 0.66 3k4iC1 ILE 160 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 3k4iC1 ILE 160 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.67 3k4iC1 ASP 161 H 0.00 0.15 0.08 -0.55 8.40 8.08 3k4iC1 ASP 161 HA -0.00 0.02 0.31 -0.75 4.63 4.21 3k4iC1 ASP 161 HB2 -0.00 0.18 0.02 -0.04 2.71 2.87 3k4iC1 ASP 161 HB3 -0.00 0.01 0.21 -0.04 2.70 2.87 3k4iC1 GLY 162 H -0.01 0.02 -0.41 -0.55 8.43 7.49 3k4iC1 GLY 162 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.63 3k4iC1 GLY 162 HA3 -0.01 0.11 0.40 -0.51 4.01 4.00 3k4iC1 ILE 163 H -0.01 0.46 -0.50 -0.55 8.25 7.65 3k4iC1 ILE 163 HA -0.02 0.16 0.80 -0.75 4.18 4.37 3k4iC1 ILE 163 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 3k4iC1 ILE 163 HG12 -0.01 0.09 -0.14 -0.04 1.49 1.39 3k4iC1 ILE 163 HG13 -0.01 0.15 -0.15 -0.04 1.21 1.16 3k4iC1 ILE 163 HG23 -0.02 0.04 -0.19 -0.04 0.93 0.73 3k4iC1 ILE 163 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.69 3k4iC1 THR 164 H -0.02 0.22 0.13 -0.55 8.28 8.06 3k4iC1 THR 164 HA -0.04 0.31 0.75 -0.75 4.39 4.65 3k4iC1 THR 164 HB -0.04 0.04 0.12 -0.04 4.32 4.40 3k4iC1 THR 164 HG23 -0.10 -0.03 -0.22 -0.04 1.22 0.83 3k4iC1 ILE 165 H -0.04 0.62 0.29 -0.55 8.25 8.57 3k4iC1 ILE 165 HA -0.02 0.14 0.73 -0.75 4.18 4.28 3k4iC1 ILE 165 HB -0.03 -0.10 0.08 -0.04 1.89 1.80 3k4iC1 ILE 165 HG12 -0.02 0.01 -0.16 -0.04 1.49 1.28 3k4iC1 ILE 165 HG13 -0.02 0.13 -0.30 -0.04 1.21 0.98 3k4iC1 ILE 165 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 3k4iC1 ILE 165 HD13 -0.02 0.02 -0.21 -0.04 0.88 0.63 3k4iC1 GLN 166 H -0.02 0.16 0.04 -0.55 8.47 8.10 3k4iC1 GLN 166 HA -0.10 0.19 0.80 -0.75 4.36 4.50 3k4iC1 GLN 166 HB2 0.06 -0.10 0.03 -0.04 2.15 2.09 3k4iC1 GLN 166 HB3 -0.07 0.14 -0.03 -0.04 2.02 2.01 3k4iC1 GLN 166 HG2 -0.22 -0.03 -0.18 -0.04 2.40 1.92 3k4iC1 GLN 166 HG3 -0.51 -0.02 -0.04 -0.04 2.39 1.77 3k4iC1 GLN 166 HE21 -0.50 0.01 -0.02 -0.04 6.97 6.42 3k4iC1 GLN 166 HE22 -0.49 0.01 -0.05 -0.04 7.69 7.12 3k4iC1 PRO 167 HA 0.01 0.12 0.47 -0.51 4.44 4.53 3k4iC1 PRO 167 HB2 0.08 0.03 0.04 -0.04 2.28 2.38 3k4iC1 PRO 167 HB3 -0.10 0.01 0.13 -0.04 2.02 2.01 3k4iC1 PRO 167 HG2 0.04 0.26 -0.13 -0.04 2.03 2.15 3k4iC1 PRO 167 HG3 -0.10 -0.13 -0.20 -0.04 2.03 1.56 3k4iC1 PRO 167 HD2 0.07 0.08 0.05 -0.04 3.68 3.85 3k4iC1 PRO 167 HD3 -0.05 0.20 -0.22 -0.04 3.65 3.54 3k4iC1 GLY 168 H 0.07 0.60 0.34 -0.55 8.43 8.89 3k4iC1 GLY 168 HA2 0.09 0.01 0.36 -0.51 4.01 3.96 3k4iC1 GLY 168 HA3 0.16 0.10 0.75 -0.51 4.01 4.51 3k4iC1 ASP 169 H 0.09 0.50 0.00 -0.55 8.40 8.44 3k4iC1 ASP 169 HA 0.07 -0.05 0.58 -0.75 4.63 4.48 3k4iC1 ASP 169 HB2 0.03 0.03 0.16 -0.04 2.71 2.90 3k4iC1 ASP 169 HB3 0.03 0.13 0.02 -0.04 2.70 2.83 3k4iC1 LEU 170 H 0.03 0.49 0.22 -0.55 8.37 8.55 3k4iC1 LEU 170 HA 0.01 0.28 0.63 -0.75 4.35 4.52 3k4iC1 LEU 170 HB2 0.01 -0.04 0.04 -0.04 1.64 1.62 3k4iC1 LEU 170 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 3k4iC1 LEU 170 HG -0.01 0.09 -0.06 -0.04 1.64 1.62 3k4iC1 LEU 170 HD13 -0.00 0.03 -0.00 -0.04 0.93 0.92 3k4iC1 LEU 170 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 3k4iC1 VAL 172 HA -0.10 0.14 0.49 -0.75 4.13 3.91 3k4iC1 VAL 172 HB -0.06 -0.10 0.03 -0.04 2.12 1.95 3k4iC1 VAL 172 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 3k4iC1 VAL 172 HG23 -0.04 -0.02 -0.13 -0.04 0.95 0.72 3k4iC1 CYS 173 H -0.18 0.62 0.37 -0.55 8.50 8.76 3k4iC1 CYS 173 HA -0.33 0.28 1.10 -0.75 4.58 4.87 3k4iC1 CYS 173 HB2 -0.93 -0.08 -0.02 -0.04 2.97 1.89 3k4iC1 CYS 173 HB3 -1.93 0.01 -0.11 -0.04 2.97 0.89 3k4iC1 ASP 174 H -0.11 0.59 0.33 -0.55 8.40 8.66 3k4iC1 ASP 174 HA 0.16 0.33 0.67 -0.75 4.63 5.04 3k4iC1 ASP 174 HB2 0.03 -0.07 0.28 -0.04 2.71 2.91 3k4iC1 ASP 174 HB3 0.00 0.20 0.04 -0.04 2.70 2.90 3k4iC1 GLY 175 H 0.06 0.20 0.21 -0.55 8.43 8.35 3k4iC1 GLY 175 HA2 0.08 0.09 0.44 -0.51 4.01 4.12 3k4iC1 GLY 175 HA3 0.04 0.03 0.39 -0.51 4.01 3.97 3k4iC1 SER 176 H 0.03 -0.01 -0.29 -0.55 8.46 7.65 3k4iC1 SER 176 HA 0.03 0.18 0.62 -0.75 4.49 4.57 3k4iC1 SER 176 HB2 0.00 -0.07 -0.02 -0.04 3.95 3.82 3k4iC1 SER 176 HB3 0.01 0.04 0.07 -0.04 3.93 4.00 3k4iC1 GLY 177 H 0.07 0.44 -0.22 -0.55 8.43 8.17 3k4iC1 GLY 177 HA2 0.08 0.11 0.35 -0.51 4.01 4.04 3k4iC1 GLY 177 HA3 0.00 0.16 0.90 -0.51 4.01 4.57 3k4iC1 CYS 178 H -0.06 0.23 0.21 -0.55 8.50 8.33 3k4iC1 CYS 178 HA -0.25 0.28 1.06 -0.75 4.58 4.92 3k4iC1 CYS 178 HB2 -0.11 -0.06 -0.01 -0.04 2.97 2.75 3k4iC1 CYS 178 HB3 -0.21 0.12 -0.12 -0.04 2.97 2.71 3k4iC1 VAL 179 H -0.12 0.88 0.34 -0.55 8.24 8.78 3k4iC1 VAL 179 HA -0.05 0.21 0.79 -0.75 4.13 4.32 3k4iC1 VAL 179 HB -0.06 0.10 0.09 -0.04 2.12 2.22 3k4iC1 VAL 179 HG13 -0.03 -0.05 -0.30 -0.04 0.97 0.55 3k4iC1 VAL 179 HG23 -0.04 -0.03 -0.22 -0.04 0.95 0.62 3k4iC1 VAL 180 H -0.03 0.58 0.23 -0.55 8.24 8.47 3k4iC1 VAL 180 HA -0.03 0.22 0.79 -0.75 4.13 4.35 3k4iC1 VAL 180 HB -0.02 0.04 0.12 -0.04 2.12 2.21 3k4iC1 VAL 180 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3k4iC1 VAL 180 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 3k4iC1 VAL 181 H -0.01 0.73 0.16 -0.55 8.24 8.57 3k4iC1 VAL 181 HA -0.00 0.22 0.89 -0.75 4.13 4.49 3k4iC1 VAL 181 HB -0.00 -0.02 0.13 -0.04 2.12 2.19 3k4iC1 VAL 181 HG13 0.00 0.00 -0.19 -0.04 0.97 0.75 3k4iC1 VAL 181 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.72 3k4iC1 PRO 182 HA 0.05 0.02 0.41 -0.51 4.44 4.41 3k4iC1 PRO 182 HB2 0.03 -0.10 0.03 -0.04 2.28 2.20 3k4iC1 PRO 182 HB3 0.06 0.04 0.07 -0.04 2.02 2.14 3k4iC1 PRO 182 HG2 0.01 0.10 0.03 -0.04 2.03 2.14 3k4iC1 PRO 182 HG3 0.02 0.13 0.03 -0.04 2.03 2.17 3k4iC1 PRO 182 HD2 0.01 0.05 0.14 -0.04 3.68 3.83 3k4iC1 PRO 182 HD3 0.00 0.37 0.16 -0.04 3.65 4.15 3k4iC1 GLN 183 H 0.09 0.16 0.21 -0.55 8.47 8.38 3k4iC1 GLN 183 HA 0.03 0.07 0.42 -0.75 4.36 4.13 3k4iC1 GLN 183 HB2 0.04 0.21 0.12 -0.04 2.15 2.48 3k4iC1 GLN 183 HB3 0.09 0.15 -0.09 -0.04 2.02 2.12 3k4iC1 GLN 183 HG2 0.14 -0.15 0.11 -0.04 2.40 2.46 3k4iC1 GLN 183 HG3 -0.03 0.08 0.04 -0.04 2.39 2.45 3k4iC1 GLN 183 HE21 0.36 0.62 -0.15 -0.04 6.97 7.76 3k4iC1 GLN 183 HE22 0.25 -0.13 -0.19 -0.04 7.69 7.59 3k4iC1 GLN 184 H 0.02 0.08 -0.16 -0.55 8.47 7.87 3k4iC1 GLN 184 HA -0.03 0.13 0.45 -0.75 4.36 4.16 3k4iC1 GLN 184 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 3k4iC1 GLN 184 HB3 -0.04 0.02 0.06 -0.04 2.02 2.03 3k4iC1 GLN 184 HG2 -0.12 0.04 0.04 -0.04 2.40 2.32 3k4iC1 GLN 184 HG3 -0.15 -0.01 0.07 -0.04 2.39 2.26 3k4iC1 GLN 184 HE21 -0.12 0.45 -0.01 -0.04 6.97 7.25 3k4iC1 GLN 184 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.49 3k4iC1 LEU 185 H 0.01 0.42 -0.54 -0.55 8.37 7.72 3k4iC1 LEU 185 HA -0.00 0.18 0.89 -0.75 4.35 4.67 3k4iC1 LEU 185 HB2 0.01 0.13 0.00 -0.04 1.64 1.73 3k4iC1 LEU 185 HB3 0.00 -0.05 0.10 -0.04 1.64 1.64 3k4iC1 LEU 185 HG 0.01 -0.11 -0.22 -0.04 1.64 1.27 3k4iC1 LEU 185 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 3k4iC1 LEU 185 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 3k4iC1 ALA 186 H 0.01 0.46 -0.16 -0.55 8.40 8.16 3k4iC1 ALA 186 HA 0.01 0.06 0.04 -0.75 4.34 3.69 3k4iC1 ALA 186 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3k4iC1 ALA 187 H 0.00 0.20 -0.06 -0.55 8.40 7.99 3k4iC1 ALA 187 HA 0.00 0.03 0.40 -0.75 4.34 4.02 3k4iC1 ALA 187 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 3k4iC1 GLU 188 H 0.00 0.17 -0.26 -0.55 8.60 7.96 3k4iC1 GLU 188 HA 0.00 0.02 0.38 -0.75 4.29 3.93 3k4iC1 GLU 188 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3k4iC1 GLU 188 HB3 0.00 0.14 0.10 -0.04 1.99 2.20 3k4iC1 GLU 188 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 3k4iC1 GLU 188 HG3 0.00 0.02 -0.21 -0.04 2.34 2.11 3k4iC1 VAL 189 H 0.00 0.64 -0.10 -0.55 8.24 8.23 3k4iC1 VAL 189 HA 0.00 0.04 0.41 -0.75 4.13 3.82 3k4iC1 VAL 189 HB 0.00 0.08 0.02 -0.04 2.12 2.18 3k4iC1 VAL 189 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 3k4iC1 VAL 189 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 3k4iC1 VAL 190 H 0.00 0.57 -0.15 -0.55 8.24 8.11 3k4iC1 VAL 190 HA 0.00 0.01 0.33 -0.75 4.13 3.72 3k4iC1 VAL 190 HB 0.01 0.05 0.14 -0.04 2.12 2.27 3k4iC1 VAL 190 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 3k4iC1 VAL 190 HG23 0.00 0.03 -0.04 -0.04 0.95 0.91 3k4iC1 LEU 191 H 0.00 0.55 -0.10 -0.55 8.37 8.27 3k4iC1 LEU 191 HA 0.00 -0.00 0.47 -0.75 4.35 4.07 3k4iC1 LEU 191 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 3k4iC1 LEU 191 HB3 0.00 0.15 0.17 -0.04 1.64 1.92 3k4iC1 LEU 191 HG 0.00 -0.00 -0.14 -0.04 1.64 1.45 3k4iC1 LEU 191 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 3k4iC1 LEU 191 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 3k4iC1 ARG 192 H 0.00 0.57 -0.15 -0.55 8.46 8.33 3k4iC1 ARG 192 HA 0.00 0.01 0.43 -0.75 4.34 4.03 3k4iC1 ARG 192 HB2 0.00 0.10 0.18 -0.04 1.90 2.14 3k4iC1 ARG 192 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 3k4iC1 ARG 192 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 3k4iC1 ARG 192 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 3k4iC1 ARG 192 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 3k4iC1 ARG 192 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 3k4iC1 ALA 193 H 0.00 0.66 -0.15 -0.55 8.40 8.37 3k4iC1 ALA 193 HA 0.00 0.05 0.31 -0.75 4.34 3.95 3k4iC1 ALA 193 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.27 3k4iC1 ARG 194 H 0.00 0.57 -0.20 -0.55 8.46 8.28 3k4iC1 ARG 194 HA 0.01 0.01 0.46 -0.75 4.34 4.06 3k4iC1 ARG 194 HB2 0.01 0.12 0.12 -0.04 1.90 2.11 3k4iC1 ARG 194 HB3 0.00 0.11 0.09 -0.04 1.80 1.96 3k4iC1 ARG 194 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 3k4iC1 ARG 194 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 3k4iC1 ARG 194 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 3k4iC1 ARG 194 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3k4iC1 ALA 195 H 0.00 0.44 -0.22 -0.55 8.40 8.08 3k4iC1 ALA 195 HA 0.00 0.00 0.56 -0.75 4.34 4.15 3k4iC1 ALA 195 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 3k4iC1 VAL 196 H 0.00 0.61 -0.02 -0.55 8.24 8.29 3k4iC1 VAL 196 HA 0.00 0.03 0.53 -0.75 4.13 3.94 3k4iC1 VAL 196 HB 0.00 0.11 0.21 -0.04 2.12 2.40 3k4iC1 VAL 196 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 3k4iC1 VAL 196 HG23 0.00 0.06 0.00 -0.04 0.95 0.97 3k4iC1 GLU 197 H -0.00 0.58 -0.14 -0.55 8.60 8.49 3k4iC1 GLU 197 HA -0.01 -0.04 0.37 -0.75 4.29 3.85 3k4iC1 GLU 197 HB2 -0.00 0.16 0.20 -0.04 2.09 2.41 3k4iC1 GLU 197 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 3k4iC1 GLU 197 HG2 0.00 -0.12 0.06 -0.04 2.34 2.24 3k4iC1 GLU 197 HG3 0.00 0.17 0.10 -0.04 2.34 2.58 3k4iC1 GLN 198 H -0.01 0.52 -0.16 -0.55 8.47 8.27 3k4iC1 GLN 198 HA -0.03 -0.00 0.44 -0.75 4.36 4.01 3k4iC1 GLN 198 HB2 -0.01 0.10 0.23 -0.04 2.15 2.43 3k4iC1 GLN 198 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 3k4iC1 GLN 198 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.33 3k4iC1 GLN 198 HG3 -0.02 0.08 0.09 -0.04 2.39 2.51 3k4iC1 GLN 198 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 3k4iC1 GLN 198 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 3k4iC1 THR 199 H -0.01 0.61 -0.04 -0.55 8.28 8.29 3k4iC1 THR 199 HA -0.02 0.02 0.43 -0.75 4.39 4.06 3k4iC1 THR 199 HB 0.01 0.09 0.18 -0.04 4.32 4.55 3k4iC1 THR 199 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.16 3k4iC1 GLU 200 H -0.02 0.59 -0.18 -0.55 8.60 8.44 3k4iC1 GLU 200 HA -0.02 0.00 0.38 -0.75 4.29 3.90 3k4iC1 GLU 200 HB2 -0.02 0.15 0.16 -0.04 2.09 2.35 3k4iC1 GLU 200 HB3 -0.02 -0.08 -0.05 -0.04 1.99 1.80 3k4iC1 GLU 200 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 3k4iC1 GLU 200 HG3 -0.00 0.16 0.04 -0.04 2.34 2.50 3k4iC1 ARG 201 H -0.05 0.64 -0.10 -0.55 8.46 8.40 3k4iC1 ARG 201 HA -0.05 -0.02 0.50 -0.75 4.34 4.01 3k4iC1 ARG 201 HB2 -0.04 0.04 0.14 -0.04 1.90 2.01 3k4iC1 ARG 201 HB3 -0.06 0.15 0.18 -0.04 1.80 2.04 3k4iC1 ARG 201 HG2 -0.06 -0.00 -0.10 -0.04 1.67 1.47 3k4iC1 ARG 201 HG3 -0.04 -0.07 0.07 -0.04 1.67 1.58 3k4iC1 ARG 201 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3k4iC1 ARG 201 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 3k4iC1 ARG 202 H -0.15 0.48 -0.20 -0.55 8.46 8.04 3k4iC1 ARG 202 HA -0.26 0.00 0.43 -0.75 4.34 3.75 3k4iC1 ARG 202 HB2 -0.51 0.18 0.15 -0.04 1.90 1.67 3k4iC1 ARG 202 HB3 -1.15 -0.03 0.03 -0.04 1.80 0.61 3k4iC1 ARG 202 HG2 -0.19 -0.07 0.01 -0.04 1.67 1.37 3k4iC1 ARG 202 HG3 -0.16 0.22 0.07 -0.04 1.67 1.77 3k4iC1 ARG 202 HD2 -0.20 -0.01 -0.00 -0.04 3.22 2.97 3k4iC1 ARG 202 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 3k4iC1 ILE 203 H -0.16 0.42 -0.16 -0.55 8.25 7.80 3k4iC1 ILE 203 HA -0.05 0.04 0.38 -0.75 4.18 3.80 3k4iC1 ILE 203 HB -0.02 0.07 0.16 -0.04 1.89 2.06 3k4iC1 ILE 203 HG12 0.12 0.03 -0.23 -0.04 1.49 1.37 3k4iC1 ILE 203 HG13 0.02 0.11 0.00 -0.04 1.21 1.30 3k4iC1 ILE 203 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 3k4iC1 ILE 203 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.77 3k4iC1 ILE 204 H -0.06 0.70 -0.08 -0.55 8.25 8.26 3k4iC1 ILE 204 HA -0.02 -0.03 0.43 -0.75 4.18 3.80 3k4iC1 ILE 204 HB -0.04 0.13 0.19 -0.04 1.89 2.13 3k4iC1 ILE 204 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.40 3k4iC1 ILE 204 HG13 -0.02 0.02 0.05 -0.04 1.21 1.22 3k4iC1 ILE 204 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.71 3k4iC1 ILE 204 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 3k4iC1 GLU 205 H -0.08 0.68 -0.12 -0.55 8.60 8.53 3k4iC1 GLU 205 HA -0.03 -0.01 0.43 -0.75 4.29 3.92 3k4iC1 GLU 205 HB2 -0.11 0.10 0.19 -0.04 2.09 2.23 3k4iC1 GLU 205 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.86 3k4iC1 GLU 205 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 3k4iC1 GLU 205 HG3 -0.05 0.04 0.08 -0.04 2.34 2.37 3k4iC1 ALA 206 H -0.06 0.59 -0.26 -0.55 8.40 8.12 3k4iC1 ALA 206 HA 0.03 0.02 0.42 -0.75 4.34 4.06 3k4iC1 ALA 206 HB3 0.11 0.02 0.09 -0.04 1.41 1.58 3k4iC1 ILE 207 H 0.01 0.68 0.05 -0.55 8.25 8.44 3k4iC1 ILE 207 HA 0.02 0.13 0.56 -0.75 4.18 4.13 3k4iC1 ILE 207 HB 0.01 -0.05 0.08 -0.04 1.89 1.88 3k4iC1 ILE 207 HG12 -0.00 0.17 0.19 -0.04 1.49 1.81 3k4iC1 ILE 207 HG13 0.00 0.01 -0.10 -0.04 1.21 1.07 3k4iC1 ILE 207 HG23 0.02 0.03 -0.13 -0.04 0.93 0.81 3k4iC1 ILE 207 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 3k4iC1 SER 208 H -0.00 0.53 -0.41 -0.55 8.46 8.03 3k4iC1 SER 208 HA 0.00 0.03 0.58 -0.75 4.49 4.36 3k4iC1 SER 208 HB2 -0.01 0.12 0.11 -0.04 3.95 4.13 3k4iC1 SER 208 HB3 -0.00 -0.08 0.13 -0.04 3.93 3.93 3k4iC1 SER 209 H 0.01 0.38 -0.46 -0.55 8.46 7.84 3k4iC1 SER 209 HA 0.01 0.13 0.84 -0.75 4.49 4.72 3k4iC1 SER 209 HB2 0.01 -0.09 0.19 -0.04 3.95 4.02 3k4iC1 SER 209 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 3k4iC1 GLY 210 H 0.01 0.33 -0.27 -0.55 8.43 7.96 3k4iC1 GLY 210 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 3k4iC1 GLY 210 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 3k4iC1 SER 211 H 0.02 0.44 -0.05 -0.55 8.46 8.33 3k4iC1 SER 211 HA 0.02 0.01 0.58 -0.75 4.49 4.34 3k4iC1 SER 211 HB2 0.05 0.04 -0.07 -0.04 3.95 3.93 3k4iC1 SER 211 HB3 0.04 -0.07 -0.46 -0.04 3.93 3.40 3k4iC1 THR 212 H 0.02 0.09 0.16 -0.55 8.28 7.99 3k4iC1 THR 212 HA 0.01 0.17 0.67 -0.75 4.39 4.49 3k4iC1 THR 212 HB 0.01 -0.08 0.16 -0.04 4.32 4.36 3k4iC1 THR 212 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 3k4iC1 LEU 213 H 0.01 0.17 0.14 -0.55 8.37 8.15 3k4iC1 LEU 213 HA 0.03 0.15 0.46 -0.75 4.35 4.23 3k4iC1 LEU 213 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 3k4iC1 LEU 213 HB3 0.01 -0.04 0.10 -0.04 1.64 1.68 3k4iC1 LEU 213 HG 0.02 0.01 -0.12 -0.04 1.64 1.50 3k4iC1 LEU 213 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3k4iC1 LEU 213 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3k4iC1 GLU 214 H 0.01 0.04 -0.11 -0.55 8.60 8.00 3k4iC1 GLU 214 HA 0.01 0.10 0.32 -0.75 4.29 3.96 3k4iC1 GLU 214 HB2 0.01 -0.10 0.08 -0.04 2.09 2.03 3k4iC1 GLU 214 HB3 0.00 0.09 -0.06 -0.04 1.99 1.98 3k4iC1 GLU 214 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 3k4iC1 GLU 214 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 3k4iC1 GLN 215 H 0.01 -0.05 -0.31 -0.55 8.47 7.58 3k4iC1 GLN 215 HA -0.00 0.06 0.30 -0.75 4.36 3.96 3k4iC1 GLN 215 HB2 0.02 0.08 0.09 -0.04 2.15 2.30 3k4iC1 GLN 215 HB3 0.01 0.07 -0.06 -0.04 2.02 2.00 3k4iC1 GLN 215 HG2 0.00 0.04 0.04 -0.04 2.40 2.44 3k4iC1 GLN 215 HG3 0.01 -0.12 0.07 -0.04 2.39 2.31 3k4iC1 GLN 215 HE21 0.01 0.04 0.01 -0.04 6.97 6.98 3k4iC1 GLN 215 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 3k4iC1 ALA 216 H 0.04 0.37 -0.22 -0.55 8.40 8.05 3k4iC1 ALA 216 HA 0.16 0.02 0.34 -0.75 4.34 4.11 3k4iC1 ALA 216 HB3 0.09 -0.02 0.06 -0.04 1.41 1.51 3k4iC1 ARG 217 H 0.05 0.53 -0.23 -0.55 8.46 8.25 3k4iC1 ARG 217 HA 0.08 -0.03 0.15 -0.75 4.34 3.79 3k4iC1 ARG 217 HB2 0.02 0.14 0.12 -0.04 1.90 2.14 3k4iC1 ARG 217 HB3 0.03 -0.05 0.10 -0.04 1.80 1.84 3k4iC1 ARG 217 HG2 0.03 -0.04 -0.00 -0.04 1.67 1.62 3k4iC1 ARG 217 HG3 0.03 0.03 0.00 -0.04 1.67 1.70 3k4iC1 ARG 217 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.05 3k4iC1 ARG 217 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 3k4iC1 THR 219 HA -0.23 -0.11 0.25 -0.75 4.39 3.55 3k4iC1 THR 219 HB -0.55 -0.08 0.05 -0.04 4.32 3.70 3k4iC1 THR 219 HG23 -0.12 -0.00 0.06 -0.04 1.22 1.12 3k4iC1 TYR 220 H -0.03 0.37 -1.13 -0.55 8.29 6.95 3k4iC1 TYR 220 HA -0.00 0.09 0.57 -0.75 4.56 4.47 3k4iC1 TYR 220 HB2 -0.00 0.06 -0.02 -0.04 3.06 3.06 3k4iC1 TYR 220 HB3 -0.00 -0.08 0.06 -0.04 2.98 2.92 3k4iC1 TYR 220 HD2 -0.00 0.09 -0.04 -0.04 7.15 7.16 3k4iC1 TYR 220 HE2 -0.00 -0.06 -0.06 -0.04 6.85 6.69