============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 25 0.840 43.942 228.205 -77.575 -99.200 -91.000 TYR 29 0.840 48.658 226.913 -76.297 -99.200 -91.000 TYR 89 0.840 79.639 189.223-125.534 -99.200 -91.000 HIS 105 0.900 67.334 211.804-130.011 -99.200 -91.000 TYR 126 0.840 64.726 196.292-122.796 -99.200 -91.000 TYR 130 0.840 63.430 211.146-116.331 -99.200 -91.000 HIS 133 0.900 55.943 216.965-110.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9eK1 MET 1 HA 0.02 -0.05 0.16 -0.75 4.52 3.88 3i9eK1 MET 1 HB2 0.03 0.03 0.11 -0.04 2.15 2.27 3i9eK1 MET 1 HB3 0.04 0.01 0.15 -0.04 2.03 2.18 3i9eK1 MET 1 HG2 0.02 0.01 0.06 -0.04 2.63 2.68 3i9eK1 MET 1 HG3 0.03 -0.15 0.10 -0.04 2.56 2.50 3i9eK1 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 3i9eK1 LYS 2 H 0.01 0.14 0.08 -0.55 8.42 8.09 3i9eK1 LYS 2 HA 0.02 0.13 0.73 -0.75 4.32 4.44 3i9eK1 LYS 2 HB2 0.01 0.03 -0.21 -0.04 1.87 1.65 3i9eK1 LYS 2 HB3 0.01 -0.02 -0.13 -0.04 1.79 1.61 3i9eK1 LYS 2 HG2 0.01 0.02 0.09 -0.04 1.46 1.54 3i9eK1 LYS 2 HG3 0.01 -0.03 0.09 -0.04 1.46 1.48 3i9eK1 LYS 2 HD2 0.01 0.01 0.00 -0.04 1.69 1.66 3i9eK1 LYS 2 HD3 0.01 0.03 -0.05 -0.04 1.68 1.62 3i9eK1 LYS 2 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 3i9eK1 LYS 2 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.87 3i9eK1 VAL 3 H 0.01 0.65 0.30 -0.55 8.24 8.65 3i9eK1 VAL 3 HA -0.00 -0.03 1.08 -0.75 4.13 4.42 3i9eK1 VAL 3 HB -0.02 0.12 -0.21 -0.04 2.12 1.98 3i9eK1 VAL 3 HG13 -0.01 -0.04 -0.40 -0.04 0.97 0.48 3i9eK1 VAL 3 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.81 3i9eK1 ILE 4 H -0.01 0.84 0.25 -0.55 8.25 8.77 3i9eK1 ILE 4 HA -0.01 -0.06 0.68 -0.75 4.18 4.03 3i9eK1 ILE 4 HB -0.01 0.01 0.02 -0.04 1.89 1.86 3i9eK1 ILE 4 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 3i9eK1 ILE 4 HG13 -0.01 -0.05 -0.21 -0.04 1.21 0.91 3i9eK1 ILE 4 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 3i9eK1 ILE 4 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 3i9eK1 LEU 5 H -0.01 -0.12 0.10 -0.55 8.37 7.79 3i9eK1 LEU 5 HA -0.03 0.21 0.65 -0.75 4.35 4.42 3i9eK1 LEU 5 HB2 -0.02 -0.28 -0.14 -0.04 1.64 1.17 3i9eK1 LEU 5 HB3 -0.03 0.31 0.04 -0.04 1.64 1.92 3i9eK1 LEU 5 HG -0.02 0.10 -0.17 -0.04 1.64 1.51 3i9eK1 LEU 5 HD13 -0.00 -0.08 0.01 -0.04 0.93 0.82 3i9eK1 LEU 5 HD23 -0.00 0.03 -0.27 -0.04 0.89 0.61 3i9eK1 LEU 6 H -0.04 0.35 -0.15 -0.55 8.37 7.98 3i9eK1 LEU 6 HA -0.02 0.19 0.74 -0.75 4.35 4.50 3i9eK1 LEU 6 HB2 -0.05 -0.03 -0.04 -0.04 1.64 1.49 3i9eK1 LEU 6 HB3 -0.03 0.06 0.15 -0.04 1.64 1.78 3i9eK1 LEU 6 HG -0.03 0.01 -0.05 -0.04 1.64 1.54 3i9eK1 LEU 6 HD13 -0.03 -0.05 -0.51 -0.04 0.93 0.30 3i9eK1 LEU 6 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 3i9eK1 GLU 7 H -0.03 0.12 -0.18 -0.55 8.60 7.97 3i9eK1 GLU 7 HA -0.02 -0.06 0.35 -0.75 4.29 3.81 3i9eK1 GLU 7 HB2 -0.02 0.02 0.16 -0.04 2.09 2.21 3i9eK1 GLU 7 HB3 -0.02 0.16 0.37 -0.04 1.99 2.46 3i9eK1 GLU 7 HG2 -0.04 -0.27 -0.51 -0.04 2.34 1.48 3i9eK1 GLU 7 HG3 -0.04 0.13 -0.12 -0.04 2.34 2.28 3i9eK1 PRO 8 HA -0.00 0.27 0.65 -0.51 4.44 4.85 3i9eK1 PRO 8 HB2 0.00 0.07 0.06 -0.04 2.28 2.37 3i9eK1 PRO 8 HB3 0.00 -0.02 0.18 -0.04 2.02 2.14 3i9eK1 PRO 8 HG2 -0.00 0.09 0.08 -0.04 2.03 2.16 3i9eK1 PRO 8 HG3 -0.00 -0.07 0.10 -0.04 2.03 2.01 3i9eK1 PRO 8 HD2 -0.01 0.20 0.19 -0.04 3.68 4.02 3i9eK1 PRO 8 HD3 -0.01 0.08 0.25 -0.04 3.65 3.93 3i9eK1 LEU 9 H 0.01 -0.31 0.28 -0.55 8.37 7.81 3i9eK1 LEU 9 HA 0.02 -0.03 0.31 -0.75 4.35 3.89 3i9eK1 LEU 9 HB2 0.05 -0.08 0.24 -0.04 1.64 1.81 3i9eK1 LEU 9 HB3 0.00 0.38 0.24 -0.04 1.64 2.23 3i9eK1 LEU 9 HG 0.06 0.21 -0.08 -0.04 1.64 1.79 3i9eK1 LEU 9 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 3i9eK1 LEU 9 HD23 0.02 -0.07 -0.22 -0.04 0.89 0.57 3i9eK1 GLU 10 H 0.02 -0.29 0.16 -0.55 8.60 7.94 3i9eK1 GLU 10 HA 0.02 -0.10 0.33 -0.75 4.29 3.78 3i9eK1 GLU 10 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 3i9eK1 GLU 10 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.88 3i9eK1 GLU 10 HG2 0.02 -0.08 -0.09 -0.04 2.34 2.15 3i9eK1 GLU 10 HG3 0.04 0.58 -0.21 -0.04 2.34 2.70 3i9eK1 ASN 11 H 0.02 0.00 0.02 -0.55 8.53 8.02 3i9eK1 ASN 11 HA 0.02 -0.09 0.35 -0.75 4.76 4.29 3i9eK1 ASN 11 HB2 0.03 -0.07 0.01 -0.04 2.88 2.81 3i9eK1 ASN 11 HB3 0.05 0.37 0.11 -0.04 2.79 3.27 3i9eK1 ASN 11 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 3i9eK1 ASN 11 HD22 0.02 -0.06 0.02 -0.04 7.74 7.69 3i9eK1 LEU 12 H 0.03 -0.02 -0.04 -0.55 8.37 7.79 3i9eK1 LEU 12 HA 0.03 -0.05 0.27 -0.75 4.35 3.84 3i9eK1 LEU 12 HB2 0.05 0.57 0.64 -0.04 1.64 2.86 3i9eK1 LEU 12 HB3 0.04 -0.08 -0.01 -0.04 1.64 1.54 3i9eK1 LEU 12 HG 0.07 -0.07 -0.12 -0.04 1.64 1.48 3i9eK1 LEU 12 HD13 0.07 0.02 -0.31 -0.04 0.93 0.67 3i9eK1 LEU 12 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 3i9eK1 GLY 13 H 0.01 0.07 0.03 -0.55 8.43 8.00 3i9eK1 GLY 13 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 3i9eK1 GLY 13 HA3 0.01 -0.00 0.37 -0.51 4.01 3.87 3i9eK1 ASP 14 H 0.00 0.18 0.14 -0.55 8.40 8.18 3i9eK1 ASP 14 HA -0.00 0.29 0.29 -0.75 4.63 4.45 3i9eK1 ASP 14 HB2 -0.00 -0.09 0.06 -0.04 2.71 2.64 3i9eK1 ASP 14 HB3 0.00 0.10 -0.17 -0.04 2.70 2.59 3i9eK1 VAL 15 H -0.01 0.14 -0.16 -0.55 8.24 7.66 3i9eK1 VAL 15 HA -0.01 0.08 0.01 -0.75 4.13 3.45 3i9eK1 VAL 15 HB -0.01 0.09 0.11 -0.04 2.12 2.26 3i9eK1 VAL 15 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.92 3i9eK1 VAL 15 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.61 3i9eK1 GLY 16 H -0.01 -0.22 -0.28 -0.55 8.43 7.37 3i9eK1 GLY 16 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 3i9eK1 GLY 16 HA3 -0.01 0.22 0.90 -0.51 4.01 4.61 3i9eK1 GLN 17 H -0.01 0.04 0.17 -0.55 8.47 8.13 3i9eK1 GLN 17 HA -0.00 0.16 0.51 -0.75 4.36 4.27 3i9eK1 GLN 17 HB2 0.00 -0.07 0.21 -0.04 2.15 2.25 3i9eK1 GLN 17 HB3 0.00 -0.08 0.02 -0.04 2.02 1.92 3i9eK1 GLN 17 HG2 0.00 0.14 -0.26 -0.04 2.40 2.25 3i9eK1 GLN 17 HG3 0.00 0.08 0.12 -0.04 2.39 2.56 3i9eK1 GLN 17 HE21 0.01 -0.17 0.09 -0.04 6.97 6.86 3i9eK1 GLN 17 HE22 0.01 0.15 -0.07 -0.04 7.69 7.74 3i9eK1 VAL 18 H -0.00 -0.20 -0.12 -0.55 8.24 7.37 3i9eK1 VAL 18 HA -0.00 0.17 0.44 -0.75 4.13 3.99 3i9eK1 VAL 18 HB 0.00 0.24 -0.01 -0.04 2.12 2.31 3i9eK1 VAL 18 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.68 3i9eK1 VAL 18 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 3i9eK1 VAL 19 H 0.01 0.56 0.28 -0.55 8.24 8.54 3i9eK1 VAL 19 HA 0.01 0.15 0.69 -0.75 4.13 4.23 3i9eK1 VAL 19 HB 0.01 0.03 -0.18 -0.04 2.12 1.94 3i9eK1 VAL 19 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.73 3i9eK1 VAL 19 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 3i9eK1 ASP 20 H 0.02 0.17 0.16 -0.55 8.40 8.20 3i9eK1 ASP 20 HA 0.03 0.21 1.22 -0.75 4.63 5.33 3i9eK1 ASP 20 HB2 0.03 0.23 -0.49 -0.04 2.71 2.44 3i9eK1 ASP 20 HB3 0.02 -0.18 -0.32 -0.04 2.70 2.18 3i9eK1 VAL 21 H 0.06 0.54 0.23 -0.55 8.24 8.52 3i9eK1 VAL 21 HA 0.06 0.12 0.64 -0.75 4.13 4.20 3i9eK1 VAL 21 HB 0.15 0.07 -0.19 -0.04 2.12 2.10 3i9eK1 VAL 21 HG13 0.22 0.05 -0.14 -0.04 0.97 1.06 3i9eK1 VAL 21 HG23 0.16 -0.06 0.12 -0.04 0.95 1.12 3i9eK1 LYS 22 H 0.06 0.10 0.14 -0.55 8.42 8.16 3i9eK1 LYS 22 HA 0.03 0.17 0.44 -0.75 4.32 4.21 3i9eK1 LYS 22 HB2 0.02 -0.08 0.12 -0.04 1.87 1.88 3i9eK1 LYS 22 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 3i9eK1 LYS 22 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 3i9eK1 LYS 22 HG3 -0.02 0.01 0.11 -0.04 1.46 1.52 3i9eK1 LYS 22 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 3i9eK1 LYS 22 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 3i9eK1 LYS 22 HE2 -0.02 0.02 0.02 -0.04 2.99 2.96 3i9eK1 LYS 22 HE3 -0.02 0.02 0.02 -0.04 2.99 2.98 3i9eK1 PRO 23 HA 0.05 0.09 0.44 -0.51 4.44 4.51 3i9eK1 PRO 23 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 3i9eK1 PRO 23 HB3 0.03 0.09 0.15 -0.04 2.02 2.24 3i9eK1 PRO 23 HG2 0.03 -0.08 0.13 -0.04 2.03 2.06 3i9eK1 PRO 23 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 3i9eK1 PRO 23 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 3i9eK1 PRO 23 HD3 0.03 0.25 0.24 -0.04 3.65 4.12 3i9eK1 GLY 24 H 0.04 0.13 -0.15 -0.55 8.43 7.91 3i9eK1 GLY 24 HA2 0.05 0.09 0.29 -0.51 4.01 3.92 3i9eK1 GLY 24 HA3 0.05 0.06 0.23 -0.51 4.01 3.84 3i9eK1 TYR 25 H 0.16 0.11 -0.29 -0.55 8.29 7.73 3i9eK1 TYR 25 HA 0.03 0.05 0.29 -0.75 4.56 4.18 3i9eK1 TYR 25 HB2 0.01 -0.06 0.08 -0.04 3.06 3.04 3i9eK1 TYR 25 HB3 0.04 0.11 -0.01 -0.04 2.98 3.08 3i9eK1 TYR 25 HD2 0.01 -0.03 0.01 -0.04 7.15 7.10 3i9eK1 TYR 25 HE2 -0.31 0.05 -0.01 -0.04 6.85 6.54 3i9eK1 ALA 26 H 0.15 0.33 -0.26 -0.55 8.40 8.08 3i9eK1 ALA 26 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 3i9eK1 ALA 26 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 3i9eK1 ARG 27 H 0.05 0.51 0.03 -0.55 8.46 8.50 3i9eK1 ARG 27 HA 0.02 0.02 0.30 -0.75 4.34 3.92 3i9eK1 ARG 27 HB2 0.03 0.02 0.08 -0.04 1.90 1.98 3i9eK1 ARG 27 HB3 0.02 -0.05 0.09 -0.04 1.80 1.82 3i9eK1 ARG 27 HG2 0.03 -0.04 0.07 -0.04 1.67 1.68 3i9eK1 ARG 27 HG3 0.04 0.12 -0.03 -0.04 1.67 1.76 3i9eK1 ARG 27 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 3i9eK1 ARG 27 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3i9eK1 ASN 28 H 0.09 0.23 -0.54 -0.55 8.53 7.77 3i9eK1 ASN 28 HA 0.06 0.19 0.97 -0.75 4.76 5.22 3i9eK1 ASN 28 HB2 0.09 0.15 -0.01 -0.04 2.88 3.07 3i9eK1 ASN 28 HB3 0.08 -0.05 0.06 -0.04 2.79 2.84 3i9eK1 ASN 28 HD21 0.03 -0.04 -0.06 -0.04 7.03 6.92 3i9eK1 ASN 28 HD22 0.04 -0.04 -0.07 -0.04 7.74 7.63 3i9eK1 TYR 29 H 0.13 0.31 0.07 -0.55 8.29 8.25 3i9eK1 TYR 29 HA -0.01 0.16 0.90 -0.75 4.56 4.87 3i9eK1 TYR 29 HB2 0.12 -0.04 -0.08 -0.04 3.06 3.02 3i9eK1 TYR 29 HB3 -0.12 0.04 0.27 -0.04 2.98 3.12 3i9eK1 TYR 29 HD2 -0.35 -0.00 0.02 -0.04 7.15 6.78 3i9eK1 TYR 29 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 3i9eK1 LEU 30 H -0.08 0.34 0.21 -0.55 8.37 8.29 3i9eK1 LEU 30 HA -0.34 0.08 0.28 -0.75 4.35 3.63 3i9eK1 LEU 30 HB2 -0.13 -0.06 0.06 -0.04 1.64 1.47 3i9eK1 LEU 30 HB3 -0.16 0.05 -0.12 -0.04 1.64 1.36 3i9eK1 LEU 30 HG -0.58 0.01 -0.05 -0.04 1.64 0.98 3i9eK1 LEU 30 HD13 -0.24 -0.01 -0.10 -0.04 0.93 0.54 3i9eK1 LEU 30 HD23 -0.37 0.02 -0.03 -0.04 0.89 0.47 3i9eK1 LEU 31 H -0.05 0.56 -0.04 -0.55 8.37 8.29 3i9eK1 LEU 31 HA -0.06 0.20 0.46 -0.75 4.35 4.19 3i9eK1 LEU 31 HB2 -0.02 0.08 -0.06 -0.04 1.64 1.60 3i9eK1 LEU 31 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.46 3i9eK1 LEU 31 HG -0.04 0.16 -0.27 -0.04 1.64 1.45 3i9eK1 LEU 31 HD13 -0.03 -0.06 -0.28 -0.04 0.93 0.52 3i9eK1 LEU 31 HD23 -0.01 -0.05 -0.07 -0.04 0.89 0.72 3i9eK1 PRO 32 HA -0.02 0.04 0.41 -0.51 4.44 4.36 3i9eK1 PRO 32 HB2 0.00 0.11 -0.16 -0.04 2.28 2.20 3i9eK1 PRO 32 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.97 3i9eK1 PRO 32 HG2 0.03 0.00 -0.39 -0.04 2.03 1.63 3i9eK1 PRO 32 HG3 0.01 0.05 -0.13 -0.04 2.03 1.92 3i9eK1 PRO 32 HD2 -0.01 -0.01 -0.53 -0.04 3.68 3.10 3i9eK1 PRO 32 HD3 -0.00 0.06 -0.08 -0.04 3.65 3.59 3i9eK1 ARG 33 H -0.11 0.76 -0.24 -0.55 8.46 8.32 3i9eK1 ARG 33 HA -0.08 0.03 0.41 -0.75 4.34 3.94 3i9eK1 ARG 33 HB2 -0.35 0.40 0.07 -0.04 1.90 1.97 3i9eK1 ARG 33 HB3 -0.25 -0.07 0.13 -0.04 1.80 1.57 3i9eK1 ARG 33 HG2 -0.32 -0.05 0.02 -0.04 1.67 1.27 3i9eK1 ARG 33 HG3 -0.11 -0.03 0.04 -0.04 1.67 1.53 3i9eK1 ARG 33 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3i9eK1 ARG 33 HD3 -0.25 0.01 0.09 -0.04 3.22 3.03 3i9eK1 GLY 34 H -0.07 0.29 -1.19 -0.55 8.43 6.92 3i9eK1 GLY 34 HA2 -0.05 0.06 0.31 -0.51 4.01 3.82 3i9eK1 GLY 34 HA3 -0.05 -0.05 0.31 -0.51 4.01 3.71 3i9eK1 LEU 35 H -0.13 0.34 -0.56 -0.55 8.37 7.48 3i9eK1 LEU 35 HA -0.07 0.17 1.06 -0.75 4.35 4.75 3i9eK1 LEU 35 HB2 -0.11 -0.10 0.16 -0.04 1.64 1.55 3i9eK1 LEU 35 HB3 -0.11 0.07 -0.02 -0.04 1.64 1.54 3i9eK1 LEU 35 HG -0.26 0.08 -0.05 -0.04 1.64 1.37 3i9eK1 LEU 35 HD13 -0.29 -0.02 0.03 -0.04 0.93 0.61 3i9eK1 LEU 35 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.63 3i9eK1 ALA 36 H -0.06 0.29 -0.19 -0.55 8.40 7.89 3i9eK1 ALA 36 HA -0.05 -0.04 0.36 -0.75 4.34 3.86 3i9eK1 ALA 36 HB3 -0.07 0.04 0.04 -0.04 1.41 1.37 3i9eK1 VAL 37 H -0.03 0.89 0.30 -0.55 8.24 8.86 3i9eK1 VAL 37 HA -0.03 0.14 0.68 -0.75 4.13 4.17 3i9eK1 VAL 37 HB -0.02 -0.02 -0.03 -0.04 2.12 2.01 3i9eK1 VAL 37 HG13 -0.01 0.03 0.05 -0.04 0.97 0.99 3i9eK1 VAL 37 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.65 3i9eK1 LEU 38 H -0.01 0.00 0.13 -0.55 8.37 7.94 3i9eK1 LEU 38 HA -0.01 0.14 0.47 -0.75 4.35 4.21 3i9eK1 LEU 38 HB2 -0.00 -0.09 -0.06 -0.04 1.64 1.44 3i9eK1 LEU 38 HB3 0.00 0.09 0.04 -0.04 1.64 1.73 3i9eK1 LEU 38 HG -0.00 0.03 0.02 -0.04 1.64 1.64 3i9eK1 LEU 38 HD13 -0.01 0.02 0.11 -0.04 0.93 1.01 3i9eK1 LEU 38 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 3i9eK1 ALA 39 H -0.00 0.87 0.38 -0.55 8.40 9.10 3i9eK1 ALA 39 HA -0.00 0.03 0.41 -0.75 4.34 4.03 3i9eK1 ALA 39 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 3i9eK1 THR 40 H -0.00 0.50 -0.24 -0.55 8.28 7.99 3i9eK1 THR 40 HA -0.00 0.14 0.33 -0.75 4.39 4.11 3i9eK1 THR 40 HB -0.00 -0.31 0.11 -0.04 4.32 4.07 3i9eK1 THR 40 HG23 -0.00 -0.12 0.18 -0.04 1.22 1.24 3i9eK1 GLU 41 H -0.00 0.11 0.21 -0.55 8.60 8.37 3i9eK1 GLU 41 HA -0.00 0.28 0.78 -0.75 4.29 4.60 3i9eK1 GLU 41 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 3i9eK1 GLU 41 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 3i9eK1 GLU 41 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.12 3i9eK1 GLU 41 HG3 -0.00 0.07 0.00 -0.04 2.34 2.37 3i9eK1 SER 42 H -0.00 -0.00 0.12 -0.55 8.46 8.03 3i9eK1 SER 42 HA -0.00 0.18 0.44 -0.75 4.49 4.36 3i9eK1 SER 42 HB2 -0.00 0.08 0.00 -0.04 3.95 3.99 3i9eK1 SER 42 HB3 -0.00 0.11 0.09 -0.04 3.93 4.08 3i9eK1 ASN 43 H -0.00 0.05 -0.10 -0.55 8.53 7.93 3i9eK1 ASN 43 HA -0.01 0.12 0.38 -0.75 4.76 4.50 3i9eK1 ASN 43 HB2 -0.01 0.05 0.02 -0.04 2.88 2.90 3i9eK1 ASN 43 HB3 -0.01 0.07 0.03 -0.04 2.79 2.85 3i9eK1 ASN 43 HD21 -0.01 0.08 -0.01 -0.04 7.03 7.05 3i9eK1 ASN 43 HD22 -0.01 -0.10 -0.17 -0.04 7.74 7.42 3i9eK1 LEU 44 H -0.00 -0.03 -1.00 -0.55 8.37 6.78 3i9eK1 LEU 44 HA -0.00 0.08 0.44 -0.75 4.35 4.11 3i9eK1 LEU 44 HB2 -0.00 0.68 0.18 -0.04 1.64 2.46 3i9eK1 LEU 44 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 3i9eK1 LEU 44 HG -0.00 -0.06 0.03 -0.04 1.64 1.57 3i9eK1 LEU 44 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 3i9eK1 LEU 44 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3i9eK1 LYS 45 H -0.00 0.47 -0.29 -0.55 8.42 8.05 3i9eK1 LYS 45 HA -0.00 0.06 0.51 -0.75 4.32 4.13 3i9eK1 LYS 45 HB2 -0.00 0.09 0.15 -0.04 1.87 2.06 3i9eK1 LYS 45 HB3 -0.00 0.05 0.09 -0.04 1.79 1.89 3i9eK1 LYS 45 HG2 -0.00 -0.03 0.11 -0.04 1.46 1.49 3i9eK1 LYS 45 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.49 3i9eK1 LYS 45 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3i9eK1 LYS 45 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 3i9eK1 LYS 45 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 3i9eK1 LYS 45 HE3 -0.00 0.00 0.02 -0.04 2.99 2.96 3i9eK1 ALA 46 H -0.00 0.13 -0.61 -0.55 8.40 7.37 3i9eK1 ALA 46 HA -0.01 0.10 0.55 -0.75 4.34 4.23 3i9eK1 ALA 46 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3i9eK1 LEU 47 H -0.01 0.50 0.01 -0.55 8.37 8.32 3i9eK1 LEU 47 HA -0.01 0.05 0.34 -0.75 4.35 3.98 3i9eK1 LEU 47 HB2 -0.01 0.03 0.16 -0.04 1.64 1.78 3i9eK1 LEU 47 HB3 -0.01 0.04 0.17 -0.04 1.64 1.80 3i9eK1 LEU 47 HG -0.01 -0.04 -0.25 -0.04 1.64 1.30 3i9eK1 LEU 47 HD13 -0.01 -0.01 0.10 -0.04 0.93 0.97 3i9eK1 LEU 47 HD23 -0.00 0.03 0.02 -0.04 0.89 0.89 3i9eK1 GLU 48 H -0.00 0.38 -0.29 -0.55 8.60 8.14 3i9eK1 GLU 48 HA -0.00 0.02 0.39 -0.75 4.29 3.94 3i9eK1 GLU 48 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 3i9eK1 GLU 48 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3i9eK1 GLU 48 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 3i9eK1 GLU 48 HG3 -0.00 0.04 -0.29 -0.04 2.34 2.05 3i9eK1 ALA 49 H -0.00 0.45 -0.18 -0.55 8.40 8.12 3i9eK1 ALA 49 HA -0.00 -0.04 0.44 -0.75 4.34 3.98 3i9eK1 ALA 49 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 3i9eK1 ARG 50 H -0.01 0.58 -0.53 -0.55 8.46 7.95 3i9eK1 ARG 50 HA -0.01 0.01 0.59 -0.75 4.34 4.18 3i9eK1 ARG 50 HB2 -0.01 0.14 0.07 -0.04 1.90 2.06 3i9eK1 ARG 50 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 3i9eK1 ARG 50 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 3i9eK1 ARG 50 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 3i9eK1 ARG 50 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3i9eK1 ARG 50 HD3 -0.01 -0.04 -0.22 -0.04 3.22 2.91 3i9eK1 ILE 51 H -0.01 0.57 0.08 -0.55 8.25 8.35 3i9eK1 ILE 51 HA -0.01 0.01 0.46 -0.75 4.18 3.88 3i9eK1 ILE 51 HB -0.01 0.13 0.22 -0.04 1.89 2.19 3i9eK1 ILE 51 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.42 3i9eK1 ILE 51 HG13 -0.01 0.41 -0.01 -0.04 1.21 1.57 3i9eK1 ILE 51 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.77 3i9eK1 ILE 51 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.76 3i9eK1 ARG 52 H -0.01 0.51 -0.03 -0.55 8.46 8.39 3i9eK1 ARG 52 HA -0.01 0.03 0.42 -0.75 4.34 4.03 3i9eK1 ARG 52 HB2 -0.00 -0.02 0.01 -0.04 1.90 1.84 3i9eK1 ARG 52 HB3 -0.00 0.01 0.08 -0.04 1.80 1.85 3i9eK1 ARG 52 HG2 -0.00 0.04 0.15 -0.04 1.67 1.82 3i9eK1 ARG 52 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 3i9eK1 ARG 52 HD2 -0.00 0.02 0.02 -0.04 3.22 3.21 3i9eK1 ARG 52 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3i9eK1 ALA 53 H -0.01 0.34 -0.37 -0.55 8.40 7.81 3i9eK1 ALA 53 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 3i9eK1 ALA 53 HB3 -0.01 0.08 0.13 -0.04 1.41 1.57 3i9eK1 GLN 54 H -0.01 0.39 -0.30 -0.55 8.47 8.00 3i9eK1 GLN 54 HA -0.02 0.07 0.60 -0.75 4.36 4.26 3i9eK1 GLN 54 HB2 -0.01 0.10 0.13 -0.04 2.15 2.33 3i9eK1 GLN 54 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 3i9eK1 GLN 54 HG2 -0.02 -0.05 -0.10 -0.04 2.40 2.19 3i9eK1 GLN 54 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 3i9eK1 GLN 54 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 3i9eK1 GLN 54 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.62 3i9eK1 ALA 55 H -0.01 0.66 0.13 -0.55 8.40 8.64 3i9eK1 ALA 55 HA -0.01 -0.05 0.32 -0.75 4.34 3.84 3i9eK1 ALA 55 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3i9eK1 LYS 56 H -0.01 0.49 -0.67 -0.55 8.42 7.68 3i9eK1 LYS 56 HA -0.01 0.06 0.67 -0.75 4.32 4.29 3i9eK1 LYS 56 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.78 3i9eK1 LYS 56 HB3 -0.01 0.43 0.10 -0.04 1.79 2.27 3i9eK1 LYS 56 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 3i9eK1 LYS 56 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 3i9eK1 LYS 56 HD2 -0.00 -0.06 -0.39 -0.04 1.69 1.20 3i9eK1 LYS 56 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.52 3i9eK1 LYS 56 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.86 3i9eK1 LYS 56 HE3 -0.01 0.00 -0.19 -0.04 2.99 2.76 3i9eK1 ARG 57 H -0.01 0.43 0.02 -0.55 8.46 8.34 3i9eK1 ARG 57 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 3i9eK1 ARG 57 HB2 -0.01 -0.08 0.18 -0.04 1.90 1.95 3i9eK1 ARG 57 HB3 -0.01 0.15 0.26 -0.04 1.80 2.16 3i9eK1 ARG 57 HG2 -0.02 0.01 0.18 -0.04 1.67 1.80 3i9eK1 ARG 57 HG3 -0.02 0.28 0.06 -0.04 1.67 1.95 3i9eK1 ARG 57 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.04 3i9eK1 ARG 57 HD3 -0.03 -0.06 -0.17 -0.04 3.22 2.92 3i9eK1 LEU 58 H -0.02 0.29 -0.87 -0.55 8.37 7.22 3i9eK1 LEU 58 HA -0.06 0.10 0.74 -0.75 4.35 4.38 3i9eK1 LEU 58 HB2 -0.04 0.03 -0.07 -0.04 1.64 1.53 3i9eK1 LEU 58 HB3 -0.03 0.09 0.02 -0.04 1.64 1.68 3i9eK1 LEU 58 HG -0.05 -0.02 -0.21 -0.04 1.64 1.32 3i9eK1 LEU 58 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.80 3i9eK1 LEU 58 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3i9eK1 ALA 59 H -0.02 0.46 -0.00 -0.55 8.40 8.29 3i9eK1 ALA 59 HA -0.01 0.02 0.43 -0.75 4.34 4.03 3i9eK1 ALA 59 HB3 -0.00 0.03 0.20 -0.04 1.41 1.59 3i9eK1 GLU 60 H -0.02 -0.09 -1.54 -0.55 8.60 6.40 3i9eK1 GLU 60 HA 0.00 0.17 0.73 -0.75 4.29 4.44 3i9eK1 GLU 60 HB2 -0.00 0.03 -0.10 -0.04 2.09 1.98 3i9eK1 GLU 60 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.89 3i9eK1 GLU 60 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.21 3i9eK1 GLU 60 HG3 -0.00 0.04 -0.30 -0.04 2.34 2.04 3i9eK1 ARG 61 H -0.03 0.30 -0.01 -0.55 8.46 8.16 3i9eK1 ARG 61 HA 0.00 0.08 0.61 -0.75 4.34 4.29 3i9eK1 ARG 61 HB2 -0.12 0.09 0.23 -0.04 1.90 2.05 3i9eK1 ARG 61 HB3 -0.09 -0.04 0.14 -0.04 1.80 1.77 3i9eK1 ARG 61 HG2 -0.03 0.32 0.27 -0.04 1.67 2.18 3i9eK1 ARG 61 HG3 -0.06 -0.05 0.16 -0.04 1.67 1.68 3i9eK1 ARG 61 HD2 -0.02 -0.00 0.06 -0.04 3.22 3.21 3i9eK1 ARG 61 HD3 -0.03 -0.04 0.08 -0.04 3.22 3.18 3i9eK1 LYS 62 H -0.01 0.39 -0.14 -0.55 8.42 8.10 3i9eK1 LYS 62 HA 0.35 0.16 0.65 -0.75 4.32 4.72 3i9eK1 LYS 62 HB2 -0.00 0.01 0.06 -0.04 1.87 1.89 3i9eK1 LYS 62 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 3i9eK1 LYS 62 HG2 0.08 0.01 0.09 -0.04 1.46 1.59 3i9eK1 LYS 62 HG3 0.21 0.04 0.13 -0.04 1.46 1.80 3i9eK1 LYS 62 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 3i9eK1 LYS 62 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 3i9eK1 LYS 62 HE2 0.05 0.01 0.03 -0.04 2.99 3.04 3i9eK1 LYS 62 HE3 0.11 0.03 0.06 -0.04 2.99 3.15 3i9eK1 ALA 63 H 0.03 0.06 -0.98 -0.55 8.40 6.98 3i9eK1 ALA 63 HA 0.03 0.12 0.60 -0.75 4.34 4.34 3i9eK1 ALA 63 HB3 0.02 0.11 0.11 -0.04 1.41 1.61 3i9eK1 GLU 64 H 0.05 -0.05 -0.52 -0.55 8.60 7.53 3i9eK1 GLU 64 HA 0.03 0.07 0.48 -0.75 4.29 4.12 3i9eK1 GLU 64 HB2 0.03 0.07 0.22 -0.04 2.09 2.37 3i9eK1 GLU 64 HB3 0.07 0.19 0.29 -0.04 1.99 2.50 3i9eK1 GLU 64 HG2 0.04 -0.00 0.08 -0.04 2.34 2.41 3i9eK1 GLU 64 HG3 0.04 0.01 -0.11 -0.04 2.34 2.24 3i9eK1 ALA 65 H 0.08 0.32 0.04 -0.55 8.40 8.30 3i9eK1 ALA 65 HA 0.02 0.02 0.29 -0.75 4.34 3.93 3i9eK1 ALA 65 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 3i9eK1 GLU 66 H 0.03 0.21 -0.26 -0.55 8.60 8.03 3i9eK1 GLU 66 HA 0.01 0.04 0.27 -0.75 4.29 3.85 3i9eK1 GLU 66 HB2 0.02 -0.05 0.03 -0.04 2.09 2.04 3i9eK1 GLU 66 HB3 0.02 0.05 0.09 -0.04 1.99 2.10 3i9eK1 GLU 66 HG2 0.04 -0.08 -0.43 -0.04 2.34 1.83 3i9eK1 GLU 66 HG3 0.02 0.13 -0.29 -0.04 2.34 2.17 3i9eK1 ARG 67 H 0.02 0.58 -0.88 -0.55 8.46 7.63 3i9eK1 ARG 67 HA 0.02 0.01 0.73 -0.75 4.34 4.34 3i9eK1 ARG 67 HB2 0.02 -0.07 0.12 -0.04 1.90 1.93 3i9eK1 ARG 67 HB3 0.02 0.51 0.27 -0.04 1.80 2.56 3i9eK1 ARG 67 HG2 0.02 -0.06 -0.40 -0.04 1.67 1.19 3i9eK1 ARG 67 HG3 0.02 -0.07 0.01 -0.04 1.67 1.58 3i9eK1 ARG 67 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.13 3i9eK1 ARG 67 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 3i9eK1 LEU 68 H 0.03 0.31 0.16 -0.55 8.37 8.32 3i9eK1 LEU 68 HA 0.04 0.02 0.34 -0.75 4.35 3.99 3i9eK1 LEU 68 HB2 0.05 -0.04 0.08 -0.04 1.64 1.69 3i9eK1 LEU 68 HB3 0.08 0.04 -0.09 -0.04 1.64 1.63 3i9eK1 LEU 68 HG 0.06 0.08 0.06 -0.04 1.64 1.80 3i9eK1 LEU 68 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 3i9eK1 LEU 68 HD23 0.10 0.00 0.00 -0.04 0.89 0.96 3i9eK1 LYS 69 H 0.03 0.38 -0.79 -0.55 8.42 7.48 3i9eK1 LYS 69 HA 0.05 0.06 0.35 -0.75 4.32 4.03 3i9eK1 LYS 69 HB2 0.02 0.04 -0.22 -0.04 1.87 1.66 3i9eK1 LYS 69 HB3 0.02 0.04 -0.15 -0.04 1.79 1.66 3i9eK1 LYS 69 HG2 0.02 -0.04 -0.30 -0.04 1.46 1.09 3i9eK1 LYS 69 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 3i9eK1 LYS 69 HD2 -0.01 0.23 -0.01 -0.04 1.69 1.86 3i9eK1 LYS 69 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 3i9eK1 LYS 69 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3i9eK1 LYS 69 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3i9eK1 GLU 70 H 0.02 0.36 -0.21 -0.55 8.60 8.22 3i9eK1 GLU 70 HA 0.01 0.02 0.48 -0.75 4.29 4.05 3i9eK1 GLU 70 HB2 0.01 0.22 0.32 -0.04 2.09 2.60 3i9eK1 GLU 70 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 3i9eK1 GLU 70 HG2 0.01 -0.00 0.10 -0.04 2.34 2.41 3i9eK1 GLU 70 HG3 0.01 -0.08 0.06 -0.04 2.34 2.29 3i9eK1 ILE 71 H 0.02 0.54 0.01 -0.55 8.25 8.27 3i9eK1 ILE 71 HA 0.00 -0.00 0.42 -0.75 4.18 3.85 3i9eK1 ILE 71 HB 0.00 -0.05 0.10 -0.04 1.89 1.90 3i9eK1 ILE 71 HG12 0.01 0.05 0.14 -0.04 1.49 1.65 3i9eK1 ILE 71 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 3i9eK1 ILE 71 HG23 0.02 0.13 0.04 -0.04 0.93 1.08 3i9eK1 ILE 71 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 3i9eK1 LEU 72 H 0.02 0.54 -0.11 -0.55 8.37 8.27 3i9eK1 LEU 72 HA 0.04 0.03 0.36 -0.75 4.35 4.03 3i9eK1 LEU 72 HB2 0.03 0.32 -0.24 -0.04 1.64 1.71 3i9eK1 LEU 72 HB3 0.03 0.07 -0.20 -0.04 1.64 1.49 3i9eK1 LEU 72 HG -0.02 -0.05 -0.11 -0.04 1.64 1.42 3i9eK1 LEU 72 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3i9eK1 LEU 72 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 3i9eK1 GLU 73 H 0.02 0.61 0.09 -0.55 8.60 8.77 3i9eK1 GLU 73 HA 0.02 0.18 0.47 -0.75 4.29 4.20 3i9eK1 GLU 73 HB2 0.02 0.39 0.27 -0.04 2.09 2.72 3i9eK1 GLU 73 HB3 0.01 -0.13 0.11 -0.04 1.99 1.94 3i9eK1 GLU 73 HG2 0.02 0.11 0.21 -0.04 2.34 2.64 3i9eK1 GLU 73 HG3 0.02 -0.04 0.09 -0.04 2.34 2.37 3i9eK1 ASN 74 H 0.02 -0.10 -0.94 -0.55 8.53 6.97 3i9eK1 ASN 74 HA 0.02 0.17 0.90 -0.75 4.76 5.09 3i9eK1 ASN 74 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 3i9eK1 ASN 74 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 3i9eK1 ASN 74 HD21 -0.02 0.02 0.05 -0.04 7.03 7.04 3i9eK1 ASN 74 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 3i9eK1 LEU 75 H 0.02 0.03 0.08 -0.55 8.37 7.95 3i9eK1 LEU 75 HA 0.08 -0.07 0.39 -0.75 4.35 4.00 3i9eK1 LEU 75 HB2 0.01 -0.01 0.10 -0.04 1.64 1.71 3i9eK1 LEU 75 HB3 0.13 0.08 -0.02 -0.04 1.64 1.79 3i9eK1 LEU 75 HG -0.11 0.00 0.06 -0.04 1.64 1.56 3i9eK1 LEU 75 HD13 -0.03 -0.02 0.08 -0.04 0.93 0.92 3i9eK1 LEU 75 HD23 -0.30 0.01 0.02 -0.04 0.89 0.58 3i9eK1 THR 76 H 0.10 -0.02 0.22 -0.55 8.28 8.03 3i9eK1 THR 76 HA 0.02 0.28 0.90 -0.75 4.39 4.83 3i9eK1 THR 76 HB 0.02 -0.13 0.07 -0.04 4.32 4.23 3i9eK1 THR 76 HG23 -0.01 0.13 -0.12 -0.04 1.22 1.18 3i9eK1 LEU 77 H -0.08 0.31 0.28 -0.55 8.37 8.34 3i9eK1 LEU 77 HA -0.24 0.14 0.86 -0.75 4.35 4.35 3i9eK1 LEU 77 HB2 -0.18 -0.02 0.03 -0.04 1.64 1.43 3i9eK1 LEU 77 HB3 -0.30 0.05 -0.02 -0.04 1.64 1.32 3i9eK1 LEU 77 HG -0.08 0.07 0.09 -0.04 1.64 1.68 3i9eK1 LEU 77 HD13 -0.05 -0.02 -0.32 -0.04 0.93 0.50 3i9eK1 LEU 77 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.71 3i9eK1 THR 78 H -0.09 0.11 0.12 -0.55 8.28 7.87 3i9eK1 THR 78 HA -0.03 0.16 0.96 -0.75 4.39 4.73 3i9eK1 THR 78 HB -0.02 -0.18 0.16 -0.04 4.32 4.24 3i9eK1 THR 78 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 3i9eK1 ILE 79 H -0.01 0.11 0.15 -0.55 8.25 7.95 3i9eK1 ILE 79 HA -0.01 0.16 0.55 -0.75 4.18 4.13 3i9eK1 ILE 79 HB 0.02 0.07 0.09 -0.04 1.89 2.03 3i9eK1 ILE 79 HG12 -0.00 0.30 -0.20 -0.04 1.49 1.55 3i9eK1 ILE 79 HG13 0.02 -0.09 -0.12 -0.04 1.21 0.98 3i9eK1 ILE 79 HG23 0.02 -0.05 -0.12 -0.04 0.93 0.74 3i9eK1 ILE 79 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.83 3i9eK1 PRO 80 HA 0.01 0.21 0.56 -0.51 4.44 4.70 3i9eK1 PRO 80 HB2 -0.00 -0.01 0.17 -0.04 2.28 2.40 3i9eK1 PRO 80 HB3 -0.00 0.01 0.01 -0.04 2.02 2.00 3i9eK1 PRO 80 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 3i9eK1 PRO 80 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 3i9eK1 PRO 80 HD2 -0.00 0.12 0.09 -0.04 3.68 3.84 3i9eK1 PRO 80 HD3 -0.01 0.13 -0.01 -0.04 3.65 3.72 3i9eK1 VAL 81 H 0.02 0.36 -0.15 -0.55 8.24 7.93 3i9eK1 VAL 81 HA 0.02 0.13 0.72 -0.75 4.13 4.25 3i9eK1 VAL 81 HB 0.06 -0.04 -0.27 -0.04 2.12 1.82 3i9eK1 VAL 81 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 3i9eK1 VAL 81 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 3i9eK1 ARG 82 H 0.03 0.17 0.08 -0.55 8.46 8.18 3i9eK1 ARG 82 HA 0.01 -0.04 0.45 -0.75 4.34 4.02 3i9eK1 ARG 82 HB2 -0.02 -0.00 0.21 -0.04 1.90 2.05 3i9eK1 ARG 82 HB3 -0.16 -0.01 0.07 -0.04 1.80 1.67 3i9eK1 ARG 82 HG2 -0.04 0.08 0.01 -0.04 1.67 1.68 3i9eK1 ARG 82 HG3 -0.11 0.04 0.04 -0.04 1.67 1.59 3i9eK1 ARG 82 HD2 -0.10 -0.02 0.04 -0.04 3.22 3.10 3i9eK1 ARG 82 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.03 3i9eK1 ALA 83 H 0.11 0.10 0.26 -0.55 8.40 8.32 3i9eK1 ALA 83 HA 0.27 0.10 0.98 -0.75 4.34 4.93 3i9eK1 ALA 83 HB3 0.07 -0.02 -0.28 -0.04 1.41 1.13 3i9eK1 GLY 84 H 0.26 -0.04 0.06 -0.55 8.43 8.17 3i9eK1 GLY 84 HA2 0.16 -0.01 0.38 -0.51 4.01 4.03 3i9eK1 GLY 84 HA3 0.27 0.07 0.39 -0.51 4.01 4.22 3i9eK1 GLU 85 H -0.01 0.19 0.28 -0.55 8.60 8.51 3i9eK1 GLU 85 HA 0.01 0.11 1.08 -0.75 4.29 4.74 3i9eK1 GLU 85 HB2 0.01 -0.06 -0.04 -0.04 2.09 1.96 3i9eK1 GLU 85 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 3i9eK1 GLU 85 HG2 0.01 0.00 -0.03 -0.04 2.34 2.29 3i9eK1 GLU 85 HG3 0.00 0.00 -0.02 -0.04 2.34 2.28 3i9eK1 THR 86 H 0.00 0.13 0.11 -0.55 8.28 7.97 3i9eK1 THR 86 HA -0.00 -0.07 0.34 -0.75 4.39 3.91 3i9eK1 THR 86 HB -0.01 0.07 -0.00 -0.04 4.32 4.34 3i9eK1 THR 86 HG23 -0.00 0.02 0.12 -0.04 1.22 1.31 3i9eK1 LYS 87 H -0.02 0.12 -0.48 -0.55 8.42 7.49 3i9eK1 LYS 87 HA -0.02 -0.14 0.48 -0.75 4.32 3.89 3i9eK1 LYS 87 HB2 -0.05 0.29 0.21 -0.04 1.87 2.28 3i9eK1 LYS 87 HB3 -0.12 0.04 0.01 -0.04 1.79 1.67 3i9eK1 LYS 87 HG2 -0.15 0.04 -0.20 -0.04 1.46 1.11 3i9eK1 LYS 87 HG3 -0.06 -0.07 0.07 -0.04 1.46 1.36 3i9eK1 LYS 87 HD2 -0.05 0.03 0.06 -0.04 1.69 1.70 3i9eK1 LYS 87 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.50 3i9eK1 LYS 87 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 3i9eK1 LYS 87 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 3i9eK1 ILE 88 H -0.01 -0.22 0.17 -0.55 8.25 7.65 3i9eK1 ILE 88 HA 0.06 0.04 0.50 -0.75 4.18 4.03 3i9eK1 ILE 88 HB 0.03 0.45 -0.24 -0.04 1.89 2.09 3i9eK1 ILE 88 HG12 0.02 -0.75 0.25 -0.04 1.49 0.98 3i9eK1 ILE 88 HG13 0.03 0.18 -0.02 -0.04 1.21 1.37 3i9eK1 ILE 88 HG23 0.07 -0.03 -0.24 -0.04 0.93 0.69 3i9eK1 ILE 88 HD13 0.05 0.03 -0.39 -0.04 0.88 0.53 3i9eK1 TYR 89 H 0.35 0.37 0.27 -0.55 8.29 8.73 3i9eK1 TYR 89 HA 0.00 0.08 0.45 -0.75 4.56 4.34 3i9eK1 TYR 89 HB2 0.00 -0.03 0.15 -0.04 3.06 3.14 3i9eK1 TYR 89 HB3 0.00 -0.01 0.04 -0.04 2.98 2.97 3i9eK1 TYR 89 HD2 0.00 0.14 -0.07 -0.04 7.15 7.18 3i9eK1 TYR 89 HE2 0.00 -0.09 -0.19 -0.04 6.85 6.53 3i9eK1 GLY 90 H 0.14 -0.01 -0.12 -0.55 8.43 7.89 3i9eK1 GLY 90 HA2 0.05 0.20 0.70 -0.51 4.01 4.45 3i9eK1 GLY 90 HA3 0.05 -0.05 0.33 -0.51 4.01 3.83 3i9eK1 SER 91 H 0.02 0.25 0.14 -0.55 8.46 8.33 3i9eK1 SER 91 HA 0.01 0.14 0.46 -0.75 4.49 4.35 3i9eK1 SER 91 HB2 -0.01 0.13 -0.23 -0.04 3.95 3.80 3i9eK1 SER 91 HB3 0.00 0.16 -0.27 -0.04 3.93 3.79 3i9eK1 VAL 92 H -0.00 0.64 -0.02 -0.55 8.24 8.30 3i9eK1 VAL 92 HA -0.00 0.10 0.93 -0.75 4.13 4.41 3i9eK1 VAL 92 HB 0.01 -0.04 -0.08 -0.04 2.12 1.97 3i9eK1 VAL 92 HG13 0.01 0.02 0.08 -0.04 0.97 1.03 3i9eK1 VAL 92 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 3i9eK1 THR 93 H -0.01 0.14 0.01 -0.55 8.28 7.88 3i9eK1 THR 93 HA -0.03 0.18 0.62 -0.75 4.39 4.41 3i9eK1 THR 93 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 3i9eK1 THR 93 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 3i9eK1 ALA 94 H -0.01 0.17 0.09 -0.55 8.40 8.09 3i9eK1 ALA 94 HA -0.02 0.19 0.34 -0.75 4.34 4.10 3i9eK1 ALA 94 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 3i9eK1 LYS 95 H -0.00 0.08 -0.10 -0.55 8.42 7.85 3i9eK1 LYS 95 HA 0.00 0.09 0.27 -0.75 4.32 3.93 3i9eK1 LYS 95 HB2 0.00 -0.07 0.07 -0.04 1.87 1.83 3i9eK1 LYS 95 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.71 3i9eK1 LYS 95 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 3i9eK1 LYS 95 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 3i9eK1 LYS 95 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 3i9eK1 LYS 95 HD3 0.00 0.02 0.09 -0.04 1.68 1.75 3i9eK1 LYS 95 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3i9eK1 LYS 95 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 3i9eK1 ASP 96 H -0.01 0.04 -0.98 -0.55 8.40 6.91 3i9eK1 ASP 96 HA -0.00 0.08 0.52 -0.75 4.63 4.47 3i9eK1 ASP 96 HB2 -0.01 0.14 0.06 -0.04 2.71 2.86 3i9eK1 ASP 96 HB3 -0.00 0.03 0.03 -0.04 2.70 2.71 3i9eK1 ILE 97 H -0.02 0.54 0.14 -0.55 8.25 8.37 3i9eK1 ILE 97 HA -0.03 0.01 0.29 -0.75 4.18 3.70 3i9eK1 ILE 97 HB -0.03 -0.03 0.10 -0.04 1.89 1.89 3i9eK1 ILE 97 HG12 -0.02 0.23 -0.15 -0.04 1.49 1.51 3i9eK1 ILE 97 HG13 -0.03 -0.04 -0.16 -0.04 1.21 0.94 3i9eK1 ILE 97 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.69 3i9eK1 ILE 97 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 3i9eK1 ALA 98 H -0.02 0.49 -0.67 -0.55 8.40 7.65 3i9eK1 ALA 98 HA -0.03 0.03 0.31 -0.75 4.34 3.90 3i9eK1 ALA 98 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.28 3i9eK1 GLU 99 H -0.01 0.25 -0.01 -0.55 8.60 8.28 3i9eK1 GLU 99 HA -0.00 -0.04 0.34 -0.75 4.29 3.83 3i9eK1 GLU 99 HB2 -0.00 -0.00 0.22 -0.04 2.09 2.27 3i9eK1 GLU 99 HB3 -0.01 0.08 0.17 -0.04 1.99 2.19 3i9eK1 GLU 99 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 3i9eK1 GLU 99 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 3i9eK1 ALA 100 H -0.02 0.50 -0.42 -0.55 8.40 7.92 3i9eK1 ALA 100 HA -0.02 0.00 0.25 -0.75 4.34 3.81 3i9eK1 ALA 100 HB3 -0.04 0.01 0.02 -0.04 1.41 1.37 3i9eK1 LEU 101 H -0.05 0.69 0.09 -0.55 8.37 8.56 3i9eK1 LEU 101 HA -0.07 -0.10 0.28 -0.75 4.35 3.71 3i9eK1 LEU 101 HB2 -0.06 0.15 0.17 -0.04 1.64 1.85 3i9eK1 LEU 101 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 3i9eK1 LEU 101 HG -0.06 -0.04 0.04 -0.04 1.64 1.53 3i9eK1 LEU 101 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.63 3i9eK1 LEU 101 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3i9eK1 SER 102 H -0.01 0.54 -0.68 -0.55 8.46 7.76 3i9eK1 SER 102 HA 0.01 0.11 0.17 -0.75 4.49 4.03 3i9eK1 SER 102 HB2 0.00 0.14 0.17 -0.04 3.95 4.22 3i9eK1 SER 102 HB3 0.01 -0.09 -0.02 -0.04 3.93 3.78 3i9eK1 ARG 103 H 0.00 0.38 0.13 -0.55 8.46 8.42 3i9eK1 ARG 103 HA 0.02 0.06 0.59 -0.75 4.34 4.25 3i9eK1 ARG 103 HB2 0.00 0.06 0.23 -0.04 1.90 2.15 3i9eK1 ARG 103 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 3i9eK1 ARG 103 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 3i9eK1 ARG 103 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 3i9eK1 ARG 103 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 3i9eK1 ARG 103 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3i9eK1 GLN 104 H 0.04 0.09 0.01 -0.55 8.47 8.06 3i9eK1 GLN 104 HA 0.03 0.02 0.48 -0.75 4.36 4.12 3i9eK1 GLN 104 HB2 -0.03 0.11 -0.30 -0.04 2.15 1.89 3i9eK1 GLN 104 HB3 -0.09 0.03 -0.22 -0.04 2.02 1.69 3i9eK1 GLN 104 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.37 3i9eK1 GLN 104 HG3 -0.02 -0.02 0.06 -0.04 2.39 2.37 3i9eK1 GLN 104 HE21 -0.06 -0.15 -0.06 -0.04 6.97 6.66 3i9eK1 GLN 104 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.59 3i9eK1 HIS 105 H 0.09 0.19 0.15 -0.55 8.41 8.30 3i9eK1 HIS 105 HA -0.00 0.14 0.94 -0.75 4.63 4.95 3i9eK1 HIS 105 HB2 -0.01 0.12 0.11 -0.04 3.26 3.44 3i9eK1 HIS 105 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.13 3i9eK1 HIS 105 HD2 -0.01 0.09 -0.10 -0.04 6.97 6.91 3i9eK1 HIS 105 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62 3i9eK1 GLY 106 H 0.08 0.55 0.45 -0.55 8.43 8.96 3i9eK1 GLY 106 HA2 0.03 -0.04 0.42 -0.51 4.01 3.91 3i9eK1 GLY 106 HA3 0.03 0.14 1.01 -0.51 4.01 4.68 3i9eK1 VAL 107 H 0.05 0.13 0.08 -0.55 8.24 7.95 3i9eK1 VAL 107 HA 0.03 0.05 0.71 -0.75 4.13 4.17 3i9eK1 VAL 107 HB 0.03 0.03 0.10 -0.04 2.12 2.24 3i9eK1 VAL 107 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 3i9eK1 VAL 107 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 3i9eK1 THR 108 H 0.03 0.10 0.20 -0.55 8.28 8.06 3i9eK1 THR 108 HA 0.01 0.15 0.69 -0.75 4.39 4.48 3i9eK1 THR 108 HB 0.03 0.02 0.05 -0.04 4.32 4.37 3i9eK1 THR 108 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 3i9eK1 ILE 109 H 0.03 0.09 0.01 -0.55 8.25 7.83 3i9eK1 ILE 109 HA 0.15 0.24 0.77 -0.75 4.18 4.59 3i9eK1 ILE 109 HB 0.16 -0.10 0.12 -0.04 1.89 2.03 3i9eK1 ILE 109 HG12 -0.03 -0.00 -0.12 -0.04 1.49 1.30 3i9eK1 ILE 109 HG13 0.04 -0.08 -0.31 -0.04 1.21 0.82 3i9eK1 ILE 109 HG23 -0.12 0.05 -0.35 -0.04 0.93 0.46 3i9eK1 ILE 109 HD13 -0.19 0.02 -0.14 -0.04 0.88 0.53 3i9eK1 ASP 110 H 0.38 0.18 0.04 -0.55 8.40 8.46 3i9eK1 ASP 110 HA 0.09 0.07 0.31 -0.75 4.63 4.35 3i9eK1 ASP 110 HB2 0.25 0.07 -0.12 -0.04 2.71 2.86 3i9eK1 ASP 110 HB3 0.08 -0.17 -0.39 -0.04 2.70 2.19 3i9eK1 PRO 111 HA 0.10 0.09 0.14 -0.51 4.44 4.27 3i9eK1 PRO 111 HB2 0.03 -0.14 -0.25 -0.04 2.28 1.88 3i9eK1 PRO 111 HB3 0.02 0.10 -0.27 -0.04 2.02 1.84 3i9eK1 PRO 111 HG2 0.03 -0.03 -0.10 -0.04 2.03 1.89 3i9eK1 PRO 111 HG3 0.02 -0.04 -0.06 -0.04 2.03 1.91 3i9eK1 PRO 111 HD2 0.03 0.10 0.28 -0.04 3.68 4.05 3i9eK1 PRO 111 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 3i9eK1 LYS 112 H 0.04 0.20 -0.23 -0.55 8.42 7.87 3i9eK1 LYS 112 HA 0.03 -0.10 0.28 -0.75 4.32 3.77 3i9eK1 LYS 112 HB2 0.01 0.05 -0.09 -0.04 1.87 1.81 3i9eK1 LYS 112 HB3 0.02 -0.01 0.06 -0.04 1.79 1.81 3i9eK1 LYS 112 HG2 0.03 -0.01 -0.23 -0.04 1.46 1.20 3i9eK1 LYS 112 HG3 0.03 0.04 -0.11 -0.04 1.46 1.38 3i9eK1 LYS 112 HD2 0.02 0.09 -0.04 -0.04 1.69 1.72 3i9eK1 LYS 112 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 3i9eK1 LYS 112 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 3i9eK1 LYS 112 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3i9eK1 ARG 113 H 0.02 -0.01 0.12 -0.55 8.46 8.04 3i9eK1 ARG 113 HA 0.02 -0.12 0.41 -0.75 4.34 3.89 3i9eK1 ARG 113 HB2 -0.01 -0.04 -0.38 -0.04 1.90 1.43 3i9eK1 ARG 113 HB3 -0.04 0.08 0.18 -0.04 1.80 1.98 3i9eK1 ARG 113 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.61 3i9eK1 ARG 113 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.64 3i9eK1 ARG 113 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 3i9eK1 ARG 113 HD3 0.00 -0.08 0.07 -0.04 3.22 3.17 3i9eK1 LEU 114 H 0.05 -0.35 0.15 -0.55 8.37 7.67 3i9eK1 LEU 114 HA 0.19 0.21 0.55 -0.75 4.35 4.55 3i9eK1 LEU 114 HB2 0.21 0.27 -0.07 -0.04 1.64 2.01 3i9eK1 LEU 114 HB3 0.07 -0.22 -0.14 -0.04 1.64 1.31 3i9eK1 LEU 114 HG 0.01 -0.07 -0.23 -0.04 1.64 1.31 3i9eK1 LEU 114 HD13 0.04 0.05 0.14 -0.04 0.93 1.11 3i9eK1 LEU 114 HD23 -0.04 -0.05 -0.08 -0.04 0.89 0.68 3i9eK1 ALA 115 H 0.03 -0.21 0.14 -0.55 8.40 7.81 3i9eK1 ALA 115 HA 0.00 -0.05 0.37 -0.75 4.34 3.91 3i9eK1 ALA 115 HB3 0.00 0.07 0.31 -0.04 1.41 1.75 3i9eK1 LEU 116 H -0.00 0.07 0.08 -0.55 8.37 7.96 3i9eK1 LEU 116 HA -0.03 0.33 0.75 -0.75 4.35 4.65 3i9eK1 LEU 116 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 3i9eK1 LEU 116 HB3 -0.01 0.01 0.13 -0.04 1.64 1.73 3i9eK1 LEU 116 HG -0.02 -0.02 0.08 -0.04 1.64 1.64 3i9eK1 LEU 116 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 3i9eK1 LEU 116 HD23 -0.01 0.02 0.07 -0.04 0.89 0.92 3i9eK1 GLU 117 H -0.02 0.18 -0.42 -0.55 8.60 7.78 3i9eK1 GLU 117 HA -0.01 0.02 0.43 -0.75 4.29 3.97 3i9eK1 GLU 117 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 3i9eK1 GLU 117 HB3 -0.02 0.05 0.16 -0.04 1.99 2.14 3i9eK1 GLU 117 HG2 -0.01 -0.10 0.01 -0.04 2.34 2.20 3i9eK1 GLU 117 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 3i9eK1 LYS 118 H -0.02 0.75 0.28 -0.55 8.42 8.87 3i9eK1 LYS 118 HA -0.02 0.00 0.34 -0.75 4.32 3.89 3i9eK1 LYS 118 HB2 -0.03 0.19 0.43 -0.04 1.87 2.41 3i9eK1 LYS 118 HB3 -0.02 -0.00 0.00 -0.04 1.79 1.73 3i9eK1 LYS 118 HG2 -0.02 -0.05 -0.60 -0.04 1.46 0.76 3i9eK1 LYS 118 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 3i9eK1 LYS 118 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3i9eK1 LYS 118 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 3i9eK1 LYS 118 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3i9eK1 LYS 118 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 3i9eK1 PRO 119 HA -0.04 -0.05 0.37 -0.51 4.44 4.20 3i9eK1 PRO 119 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 3i9eK1 PRO 119 HB3 -0.02 -0.07 -0.15 -0.04 2.02 1.74 3i9eK1 PRO 119 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 3i9eK1 PRO 119 HG3 -0.02 -0.05 0.07 -0.04 2.03 1.99 3i9eK1 PRO 119 HD2 -0.02 0.14 0.13 -0.04 3.68 3.90 3i9eK1 PRO 119 HD3 -0.02 0.09 0.20 -0.04 3.65 3.88 3i9eK1 ILE 120 H -0.09 0.08 0.20 -0.55 8.25 7.89 3i9eK1 ILE 120 HA -0.13 0.02 0.33 -0.75 4.18 3.65 3i9eK1 ILE 120 HB -0.30 0.00 0.14 -0.04 1.89 1.69 3i9eK1 ILE 120 HG12 -0.89 -0.08 -0.08 -0.04 1.49 0.41 3i9eK1 ILE 120 HG13 -0.13 -0.04 -0.40 -0.04 1.21 0.60 3i9eK1 ILE 120 HG23 -0.11 -0.06 0.13 -0.04 0.93 0.86 3i9eK1 ILE 120 HD13 -0.34 -0.01 0.03 -0.04 0.88 0.52 3i9eK1 LYS 121 H -0.05 0.12 0.20 -0.55 8.42 8.14 3i9eK1 LYS 121 HA 0.01 0.04 0.77 -0.75 4.32 4.38 3i9eK1 LYS 121 HB2 -0.01 0.09 0.07 -0.04 1.87 1.98 3i9eK1 LYS 121 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 3i9eK1 LYS 121 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 3i9eK1 LYS 121 HG3 -0.00 -0.31 0.24 -0.04 1.46 1.34 3i9eK1 LYS 121 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 3i9eK1 LYS 121 HD3 -0.03 0.06 0.04 -0.04 1.68 1.70 3i9eK1 LYS 121 HE2 -0.00 0.40 0.06 -0.04 2.99 3.40 3i9eK1 LYS 121 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.84 3i9eK1 GLU 122 H 0.02 -0.20 0.15 -0.55 8.60 8.02 3i9eK1 GLU 122 HA 0.02 -0.17 0.25 -0.75 4.29 3.64 3i9eK1 GLU 122 HB2 0.10 0.23 0.21 -0.04 2.09 2.58 3i9eK1 GLU 122 HB3 0.04 0.05 -0.03 -0.04 1.99 2.02 3i9eK1 GLU 122 HG2 0.00 0.04 0.01 -0.04 2.34 2.34 3i9eK1 GLU 122 HG3 0.01 -0.15 -0.51 -0.04 2.34 1.65 3i9eK1 LEU 123 H 0.03 -0.08 -0.05 -0.55 8.37 7.73 3i9eK1 LEU 123 HA 0.06 0.08 0.29 -0.75 4.35 4.03 3i9eK1 LEU 123 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.55 3i9eK1 LEU 123 HB3 -0.01 0.17 0.10 -0.04 1.64 1.86 3i9eK1 LEU 123 HG 0.02 -0.18 -0.09 -0.04 1.64 1.35 3i9eK1 LEU 123 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 3i9eK1 LEU 123 HD23 0.04 0.04 -0.36 -0.04 0.89 0.56 3i9eK1 GLY 124 H -0.10 0.29 0.30 -0.55 8.43 8.37 3i9eK1 GLY 124 HA2 -0.19 0.01 0.32 -0.51 4.01 3.64 3i9eK1 GLY 124 HA3 -0.47 0.18 0.61 -0.51 4.01 3.82 3i9eK1 GLU 125 H -0.41 0.18 0.09 -0.55 8.60 7.91 3i9eK1 GLU 125 HA -0.20 0.27 1.00 -0.75 4.29 4.60 3i9eK1 GLU 125 HB2 -0.14 -0.05 0.17 -0.04 2.09 2.03 3i9eK1 GLU 125 HB3 -0.09 0.04 0.12 -0.04 1.99 2.02 3i9eK1 GLU 125 HG2 -0.10 -0.06 -0.17 -0.04 2.34 1.96 3i9eK1 GLU 125 HG3 -0.07 -0.01 -0.02 -0.04 2.34 2.20 3i9eK1 TYR 126 H -0.24 0.38 0.13 -0.55 8.29 8.01 3i9eK1 TYR 126 HA -0.01 0.09 0.69 -0.75 4.56 4.58 3i9eK1 TYR 126 HB2 -0.01 0.04 0.06 -0.04 3.06 3.11 3i9eK1 TYR 126 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.91 3i9eK1 TYR 126 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 3i9eK1 TYR 126 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.71 3i9eK1 VAL 127 H 0.12 0.17 0.09 -0.55 8.24 8.08 3i9eK1 VAL 127 HA 0.04 0.18 0.90 -0.75 4.13 4.50 3i9eK1 VAL 127 HB 0.04 -0.05 0.20 -0.04 2.12 2.26 3i9eK1 VAL 127 HG13 0.02 0.01 -0.20 -0.04 0.97 0.75 3i9eK1 VAL 127 HG23 0.02 0.01 -0.12 -0.04 0.95 0.81 3i9eK1 LEU 128 H 0.04 0.40 0.15 -0.55 8.37 8.42 3i9eK1 LEU 128 HA 0.03 0.03 0.70 -0.75 4.35 4.35 3i9eK1 LEU 128 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 3i9eK1 LEU 128 HB3 -0.00 0.11 0.06 -0.04 1.64 1.76 3i9eK1 LEU 128 HG -0.03 -0.05 0.03 -0.04 1.64 1.56 3i9eK1 LEU 128 HD13 0.01 0.05 0.28 -0.04 0.93 1.22 3i9eK1 LEU 128 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3i9eK1 THR 129 H 0.03 0.11 0.26 -0.55 8.28 8.13 3i9eK1 THR 129 HA 0.05 0.13 1.08 -0.75 4.39 4.90 3i9eK1 THR 129 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 3i9eK1 THR 129 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.12 3i9eK1 TYR 130 H 0.12 0.13 0.26 -0.55 8.29 8.25 3i9eK1 TYR 130 HA -0.01 0.14 0.85 -0.75 4.56 4.79 3i9eK1 TYR 130 HB2 -0.01 0.00 -0.27 -0.04 3.06 2.74 3i9eK1 TYR 130 HB3 -0.02 0.05 0.05 -0.04 2.98 3.03 3i9eK1 TYR 130 HD2 -0.01 0.08 0.11 -0.04 7.15 7.29 3i9eK1 TYR 130 HE2 0.00 0.04 0.03 -0.04 6.85 6.88 3i9eK1 LYS 131 H -1.16 0.20 0.17 -0.55 8.42 7.08 3i9eK1 LYS 131 HA -0.18 0.17 0.63 -0.75 4.32 4.19 3i9eK1 LYS 131 HB2 -0.34 0.10 0.05 -0.04 1.87 1.65 3i9eK1 LYS 131 HB3 -0.17 -0.11 0.16 -0.04 1.79 1.62 3i9eK1 LYS 131 HG2 -0.07 -0.09 -0.04 -0.04 1.46 1.21 3i9eK1 LYS 131 HG3 -0.08 0.05 -0.01 -0.04 1.46 1.38 3i9eK1 LYS 131 HD2 -0.05 -0.25 -1.30 -0.04 1.69 0.05 3i9eK1 LYS 131 HD3 -0.04 0.08 -0.40 -0.04 1.68 1.28 3i9eK1 LYS 131 HE2 -0.01 0.10 -0.14 -0.04 2.99 2.89 3i9eK1 LYS 131 HE3 0.02 -0.03 -0.29 -0.04 2.99 2.65 3i9eK1 PRO 132 HA -0.09 0.00 0.32 -0.51 4.44 4.16 3i9eK1 PRO 132 HB2 0.29 0.04 -0.05 -0.04 2.28 2.52 3i9eK1 PRO 132 HB3 0.03 -0.03 0.07 -0.04 2.02 2.06 3i9eK1 PRO 132 HG2 0.00 0.03 0.00 -0.04 2.03 2.03 3i9eK1 PRO 132 HG3 -0.11 0.01 -0.11 -0.04 2.03 1.78 3i9eK1 PRO 132 HD2 -0.05 0.06 0.32 -0.04 3.68 3.97 3i9eK1 PRO 132 HD3 -0.19 0.26 -0.20 -0.04 3.65 3.48 3i9eK1 HIS 133 H 0.08 0.02 0.08 -0.55 8.41 8.04 3i9eK1 HIS 133 HA -0.02 -0.04 0.28 -0.75 4.63 4.09 3i9eK1 HIS 133 HB2 -0.02 -0.01 0.17 -0.04 3.26 3.37 3i9eK1 HIS 133 HB3 -0.02 -0.08 0.04 -0.04 3.20 3.09 3i9eK1 HIS 133 HD2 -0.01 -0.06 0.09 -0.04 6.97 6.95 3i9eK1 HIS 133 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.67 3i9eK1 PRO 134 HA -0.07 -0.10 0.59 -0.51 4.44 4.36 3i9eK1 PRO 134 HB2 -0.06 0.03 0.20 -0.04 2.28 2.40 3i9eK1 PRO 134 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3i9eK1 PRO 134 HG2 0.08 0.01 0.09 -0.04 2.03 2.17 3i9eK1 PRO 134 HG3 0.02 0.00 0.05 -0.04 2.03 2.07 3i9eK1 PRO 134 HD2 0.44 0.08 0.21 -0.04 3.68 4.37 3i9eK1 PRO 134 HD3 0.13 0.02 0.08 -0.04 3.65 3.84 3i9eK1 GLU 135 H -0.08 -0.02 0.16 -0.55 8.60 8.12 3i9eK1 GLU 135 HA -0.13 0.14 0.07 -0.75 4.29 3.62 3i9eK1 GLU 135 HB2 -0.00 -0.43 0.18 -0.04 2.09 1.80 3i9eK1 GLU 135 HB3 -0.05 0.19 0.15 -0.04 1.99 2.24 3i9eK1 GLU 135 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.26 3i9eK1 GLU 135 HG3 -0.03 -0.01 0.09 -0.04 2.34 2.35 3i9eK1 VAL 136 H 0.03 0.14 0.03 -0.55 8.24 7.89 3i9eK1 VAL 136 HA 0.02 0.10 0.40 -0.75 4.13 3.90 3i9eK1 VAL 136 HB 0.04 0.13 -0.09 -0.04 2.12 2.15 3i9eK1 VAL 136 HG13 0.18 -0.02 -0.24 -0.04 0.97 0.86 3i9eK1 VAL 136 HG23 0.05 0.02 -0.14 -0.04 0.95 0.83 3i9eK1 PRO 137 HA 0.04 0.11 1.04 -0.51 4.44 5.12 3i9eK1 PRO 137 HB2 0.02 0.07 -0.09 -0.04 2.28 2.24 3i9eK1 PRO 137 HB3 0.02 -0.07 -0.02 -0.04 2.02 1.91 3i9eK1 PRO 137 HG2 0.02 0.09 0.17 -0.04 2.03 2.26 3i9eK1 PRO 137 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 3i9eK1 PRO 137 HD2 0.02 0.15 0.20 -0.04 3.68 4.01 3i9eK1 PRO 137 HD3 0.02 0.05 0.04 -0.04 3.65 3.72 3i9eK1 ILE 138 H 0.01 0.69 0.28 -0.55 8.25 8.68 3i9eK1 ILE 138 HA -0.00 0.23 0.93 -0.75 4.18 4.58 3i9eK1 ILE 138 HB -0.07 0.01 -0.14 -0.04 1.89 1.65 3i9eK1 ILE 138 HG12 -0.03 -0.01 -0.48 -0.04 1.49 0.93 3i9eK1 ILE 138 HG13 -0.03 0.15 0.00 -0.04 1.21 1.29 3i9eK1 ILE 138 HG23 -0.08 -0.05 -0.06 -0.04 0.93 0.70 3i9eK1 ILE 138 HD13 -0.10 -0.04 -0.09 -0.04 0.88 0.61 3i9eK1 GLN 139 H 0.00 0.25 0.18 -0.55 8.47 8.36 3i9eK1 GLN 139 HA 0.03 0.13 1.18 -0.75 4.36 4.94 3i9eK1 GLN 139 HB2 0.00 -0.03 -0.04 -0.04 2.15 2.04 3i9eK1 GLN 139 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 3i9eK1 GLN 139 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 3i9eK1 GLN 139 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.32 3i9eK1 GLN 139 HE21 0.01 0.02 0.04 -0.04 6.97 7.00 3i9eK1 GLN 139 HE22 0.01 0.04 0.05 -0.04 7.69 7.74 3i9eK1 LEU 140 H 0.03 0.89 0.41 -0.55 8.37 9.16 3i9eK1 LEU 140 HA -0.01 0.14 0.65 -0.75 4.35 4.37 3i9eK1 LEU 140 HB2 -0.01 0.11 0.00 -0.04 1.64 1.70 3i9eK1 LEU 140 HB3 -0.01 0.11 -0.24 -0.04 1.64 1.45 3i9eK1 LEU 140 HG 0.09 -0.08 -0.28 -0.04 1.64 1.33 3i9eK1 LEU 140 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.72 3i9eK1 LEU 140 HD23 0.09 0.07 -0.05 -0.04 0.89 0.95 3i9eK1 LYS 141 H -0.02 0.51 0.32 -0.55 8.42 8.68 3i9eK1 LYS 141 HA -0.06 0.27 1.13 -0.75 4.32 4.91 3i9eK1 LYS 141 HB2 -0.02 -0.09 -0.04 -0.04 1.87 1.68 3i9eK1 LYS 141 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 3i9eK1 LYS 141 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.30 3i9eK1 LYS 141 HG3 -0.02 0.13 0.10 -0.04 1.46 1.63 3i9eK1 LYS 141 HD2 -0.02 -0.09 -0.04 -0.04 1.69 1.50 3i9eK1 LYS 141 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 3i9eK1 LYS 141 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.84 3i9eK1 LYS 141 HE3 -0.02 0.10 -0.26 -0.04 2.99 2.76 3i9eK1 VAL 142 H -0.03 0.38 0.30 -0.55 8.24 8.34 3i9eK1 VAL 142 HA 0.03 0.08 0.73 -0.75 4.13 4.22 3i9eK1 VAL 142 HB 0.06 -0.02 -0.06 -0.04 2.12 2.06 3i9eK1 VAL 142 HG13 0.12 0.02 -0.14 -0.04 0.97 0.93 3i9eK1 VAL 142 HG23 0.07 -0.02 0.16 -0.04 0.95 1.13 3i9eK1 SER 143 H 0.01 0.84 0.43 -0.55 8.46 9.19 3i9eK1 SER 143 HA 0.00 0.14 1.06 -0.75 4.49 4.94 3i9eK1 SER 143 HB2 0.00 0.11 0.05 -0.04 3.95 4.06 3i9eK1 SER 143 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.98 3i9eK1 VAL 144 H 0.01 0.10 0.19 -0.55 8.24 7.99 3i9eK1 VAL 144 HA 0.03 0.19 0.84 -0.75 4.13 4.44 3i9eK1 VAL 144 HB 0.02 0.01 0.06 -0.04 2.12 2.17 3i9eK1 VAL 144 HG13 0.01 -0.00 0.05 -0.04 0.97 0.99 3i9eK1 VAL 144 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 3i9eK1 VAL 145 H 0.03 -0.03 0.18 -0.55 8.24 7.87 3i9eK1 VAL 145 HA 0.00 -0.06 0.32 -0.75 4.13 3.64 3i9eK1 VAL 145 HB -0.00 -0.10 0.13 -0.04 2.12 2.11 3i9eK1 VAL 145 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 3i9eK1 VAL 145 HG23 0.00 0.18 0.04 -0.04 0.95 1.13 3i9eK1 ALA 146 H -0.01 0.12 0.01 -0.55 8.40 7.97 3i9eK1 ALA 146 HA -0.00 0.38 0.59 -0.75 4.34 4.55 3i9eK1 ALA 146 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38