============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 9 1.000 -106.893 96.865 43.714 -99.200 -91.000 HIS 11 0.900 -101.020 101.397 36.473 -99.200 -91.000 PHE 45 1.000 -104.812 101.284 53.331 -99.200 -91.000 HIS 52 0.900 -92.606 95.993 72.465 -99.200 -91.000 TYR 61 0.840 -96.698 98.452 52.925 -99.200 -91.000 HIS 66 0.900 -104.316 103.819 37.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i21J1 ARG 5 HA 0.00 0.06 0.07 -0.75 4.34 3.72 3i21J1 ARG 5 HB2 0.00 -0.07 0.08 -0.04 1.90 1.87 3i21J1 ARG 5 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 3i21J1 ARG 5 HG2 0.00 0.10 0.03 -0.04 1.67 1.76 3i21J1 ARG 5 HG3 0.00 -0.07 0.04 -0.04 1.67 1.59 3i21J1 ARG 5 HD2 0.00 -0.04 0.07 -0.04 3.22 3.21 3i21J1 ARG 5 HD3 0.00 -0.07 0.04 -0.04 3.22 3.15 3i21J1 ILE 6 H 0.00 0.25 -0.14 -0.55 8.25 7.81 3i21J1 ILE 6 HA -0.00 0.19 0.93 -0.75 4.18 4.54 3i21J1 ILE 6 HB 0.00 -0.06 0.03 -0.04 1.89 1.83 3i21J1 ILE 6 HG12 0.00 -0.03 -0.17 -0.04 1.49 1.25 3i21J1 ILE 6 HG13 -0.00 0.15 -0.38 -0.04 1.21 0.93 3i21J1 ILE 6 HG23 -0.00 -0.03 -0.22 -0.04 0.93 0.64 3i21J1 ILE 6 HD13 0.00 0.01 -0.37 -0.04 0.88 0.48 3i21J1 ARG 7 H -0.00 0.35 0.09 -0.55 8.46 8.35 3i21J1 ARG 7 HA 0.00 0.12 1.03 -0.75 4.34 4.74 3i21J1 ARG 7 HB2 -0.00 0.43 0.36 -0.04 1.90 2.65 3i21J1 ARG 7 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 3i21J1 ARG 7 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 3i21J1 ARG 7 HG3 0.00 0.02 0.01 -0.04 1.67 1.65 3i21J1 ARG 7 HD2 0.00 -0.09 -0.62 -0.04 3.22 2.47 3i21J1 ARG 7 HD3 -0.00 0.04 -0.06 -0.04 3.22 3.16 3i21J1 ILE 8 H 0.00 0.16 0.07 -0.55 8.25 7.93 3i21J1 ILE 8 HA -0.00 0.01 0.57 -0.75 4.18 4.00 3i21J1 ILE 8 HB 0.00 0.01 -0.12 -0.04 1.89 1.73 3i21J1 ILE 8 HG12 0.00 -0.10 0.20 -0.04 1.49 1.55 3i21J1 ILE 8 HG13 0.00 0.18 0.17 -0.04 1.21 1.52 3i21J1 ILE 8 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3i21J1 ILE 8 HD13 0.00 -0.00 0.00 -0.04 0.88 0.84 3i21J1 ARG 9 H -0.00 0.35 0.16 -0.55 8.46 8.42 3i21J1 ARG 9 HA -0.00 0.33 0.95 -0.75 4.34 4.87 3i21J1 ARG 9 HB2 -0.01 0.12 0.29 -0.04 1.90 2.26 3i21J1 ARG 9 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 3i21J1 ARG 9 HG2 -0.00 0.08 0.01 -0.04 1.67 1.71 3i21J1 ARG 9 HG3 -0.00 0.07 -0.01 -0.04 1.67 1.68 3i21J1 ARG 9 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 3i21J1 ARG 9 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.18 3i21J1 LEU 10 H 0.00 0.27 0.01 -0.55 8.37 8.11 3i21J1 LEU 10 HA -0.00 0.35 0.94 -0.75 4.35 4.87 3i21J1 LEU 10 HB2 0.01 -0.07 0.11 -0.04 1.64 1.64 3i21J1 LEU 10 HB3 0.01 -0.00 0.04 -0.04 1.64 1.64 3i21J1 LEU 10 HG 0.00 -0.01 -0.27 -0.04 1.64 1.32 3i21J1 LEU 10 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3i21J1 LEU 10 HD23 0.00 0.04 -0.12 -0.04 0.89 0.77 3i21J1 LYS 11 H -0.02 0.31 0.15 -0.55 8.42 8.31 3i21J1 LYS 11 HA -0.01 0.34 1.10 -0.75 4.32 5.00 3i21J1 LYS 11 HB2 -0.09 -0.01 0.05 -0.04 1.87 1.79 3i21J1 LYS 11 HB3 -0.04 0.02 0.07 -0.04 1.79 1.80 3i21J1 LYS 11 HG2 -0.06 -0.08 0.08 -0.04 1.46 1.36 3i21J1 LYS 11 HG3 -0.06 -0.01 -0.01 -0.04 1.46 1.33 3i21J1 LYS 11 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 3i21J1 LYS 11 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 3i21J1 LYS 11 HE2 -0.02 -0.09 -0.03 -0.04 2.99 2.81 3i21J1 LYS 11 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3i21J1 ALA 12 H -0.03 0.43 0.21 -0.55 8.40 8.47 3i21J1 ALA 12 HA -0.15 0.11 0.65 -0.75 4.34 4.20 3i21J1 ALA 12 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 3i21J1 PHE 13 H 0.04 0.18 0.18 -0.55 8.34 8.18 3i21J1 PHE 13 HA 0.03 0.25 0.64 -0.75 4.62 4.79 3i21J1 PHE 13 HB2 -0.02 -0.03 0.15 -0.04 3.15 3.21 3i21J1 PHE 13 HB3 -0.02 0.01 0.04 -0.04 3.06 3.05 3i21J1 PHE 13 HD2 -0.00 0.02 -0.09 -0.04 7.28 7.16 3i21J1 PHE 13 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.33 3i21J1 PHE 13 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 3i21J1 ASP 14 H 0.07 0.06 -0.09 -0.55 8.40 7.89 3i21J1 ASP 14 HA -0.28 0.26 1.01 -0.75 4.63 4.87 3i21J1 ASP 14 HB2 -0.00 0.03 0.09 -0.04 2.71 2.79 3i21J1 ASP 14 HB3 -0.07 -0.18 -0.02 -0.04 2.70 2.38 3i21J1 HIS 15 H -1.14 0.26 0.16 -0.55 8.41 7.15 3i21J1 HIS 15 HA -0.07 0.14 0.34 -0.75 4.63 4.28 3i21J1 HIS 15 HB2 -0.09 0.04 -0.07 -0.04 3.26 3.10 3i21J1 HIS 15 HB3 -0.25 0.11 0.04 -0.04 3.20 3.05 3i21J1 HIS 15 HD2 -0.02 0.00 0.06 -0.04 6.97 6.97 3i21J1 HIS 15 HE1 0.35 0.02 0.05 -0.04 7.75 8.12 3i21J1 ARG 16 H -0.04 0.11 -0.06 -0.55 8.46 7.92 3i21J1 ARG 16 HA 0.03 0.12 0.38 -0.75 4.34 4.12 3i21J1 ARG 16 HB2 -0.01 0.00 -0.02 -0.04 1.90 1.84 3i21J1 ARG 16 HB3 0.01 0.09 0.05 -0.04 1.80 1.90 3i21J1 ARG 16 HG2 0.03 0.07 0.06 -0.04 1.67 1.79 3i21J1 ARG 16 HG3 -0.05 -0.16 0.10 -0.04 1.67 1.52 3i21J1 ARG 16 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 3i21J1 ARG 16 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 3i21J1 LEU 17 H -0.01 0.10 -0.38 -0.55 8.37 7.52 3i21J1 LEU 17 HA 0.00 0.13 0.58 -0.75 4.35 4.32 3i21J1 LEU 17 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 3i21J1 LEU 17 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 3i21J1 LEU 17 HG 0.01 0.02 -0.06 -0.04 1.64 1.56 3i21J1 LEU 17 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 3i21J1 LEU 17 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3i21J1 ILE 18 H 0.01 0.53 0.01 -0.55 8.25 8.25 3i21J1 ILE 18 HA 0.01 0.05 0.32 -0.75 4.18 3.81 3i21J1 ILE 18 HB 0.04 0.04 -0.05 -0.04 1.89 1.88 3i21J1 ILE 18 HG12 0.02 -0.00 -0.06 -0.04 1.49 1.41 3i21J1 ILE 18 HG13 0.02 -0.07 -0.31 -0.04 1.21 0.81 3i21J1 ILE 18 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.74 3i21J1 ILE 18 HD13 0.07 0.11 -0.20 -0.04 0.88 0.82 3i21J1 ASP 19 H 0.02 0.42 -0.46 -0.55 8.40 7.83 3i21J1 ASP 19 HA 0.01 0.13 0.68 -0.75 4.63 4.69 3i21J1 ASP 19 HB2 0.01 0.03 0.01 -0.04 2.71 2.71 3i21J1 ASP 19 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 3i21J1 GLN 20 H 0.01 0.34 -0.08 -0.55 8.47 8.19 3i21J1 GLN 20 HA 0.00 0.04 0.53 -0.75 4.36 4.17 3i21J1 GLN 20 HB2 0.01 0.13 0.21 -0.04 2.15 2.46 3i21J1 GLN 20 HB3 0.01 -0.02 0.23 -0.04 2.02 2.20 3i21J1 GLN 20 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 3i21J1 GLN 20 HG3 0.00 -0.02 0.01 -0.04 2.39 2.33 3i21J1 GLN 20 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.87 3i21J1 GLN 20 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 3i21J1 ALA 21 H 0.01 0.57 -0.21 -0.55 8.40 8.22 3i21J1 ALA 21 HA 0.00 0.02 0.41 -0.75 4.34 4.02 3i21J1 ALA 21 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 3i21J1 THR 22 H 0.00 0.34 -0.18 -0.55 8.28 7.89 3i21J1 THR 22 HA 0.00 0.03 0.20 -0.75 4.39 3.87 3i21J1 THR 22 HB 0.00 0.08 0.02 -0.04 4.32 4.38 3i21J1 THR 22 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 3i21J1 ALA 23 H 0.00 0.25 -0.93 -0.55 8.40 7.18 3i21J1 ALA 23 HA 0.00 0.01 0.45 -0.75 4.34 4.05 3i21J1 ALA 23 HB3 0.00 0.09 0.14 -0.04 1.41 1.60 3i21J1 GLU 24 H 0.00 0.46 0.16 -0.55 8.60 8.68 3i21J1 GLU 24 HA 0.00 0.00 0.51 -0.75 4.29 4.05 3i21J1 GLU 24 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 3i21J1 GLU 24 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 3i21J1 GLU 24 HG2 0.00 0.01 0.11 -0.04 2.34 2.43 3i21J1 GLU 24 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 3i21J1 ILE 25 H 0.00 0.76 -0.37 -0.55 8.25 8.10 3i21J1 ILE 25 HA 0.00 0.08 0.52 -0.75 4.18 4.02 3i21J1 ILE 25 HB 0.00 -0.02 -0.15 -0.04 1.89 1.68 3i21J1 ILE 25 HG12 0.00 -0.03 -0.09 -0.04 1.49 1.33 3i21J1 ILE 25 HG13 0.00 0.24 -0.07 -0.04 1.21 1.35 3i21J1 ILE 25 HG23 0.00 -0.01 0.05 -0.04 0.93 0.94 3i21J1 ILE 25 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.68 3i21J1 VAL 26 H 0.00 0.15 -0.65 -0.55 8.24 7.19 3i21J1 VAL 26 HA 0.00 0.05 0.83 -0.75 4.13 4.26 3i21J1 VAL 26 HB 0.00 0.30 0.20 -0.04 2.12 2.58 3i21J1 VAL 26 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 3i21J1 VAL 26 HG23 0.00 -0.03 -0.00 -0.04 0.95 0.88 3i21J1 GLU 27 H 0.00 0.52 0.21 -0.55 8.60 8.78 3i21J1 GLU 27 HA 0.00 0.08 0.40 -0.75 4.29 4.02 3i21J1 GLU 27 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 3i21J1 GLU 27 HB3 0.00 -0.01 0.18 -0.04 1.99 2.11 3i21J1 GLU 27 HG2 0.00 0.16 0.15 -0.04 2.34 2.62 3i21J1 GLU 27 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 3i21J1 THR 28 H 0.00 -0.10 -0.71 -0.55 8.28 6.92 3i21J1 THR 28 HA 0.00 0.22 1.01 -0.75 4.39 4.87 3i21J1 THR 28 HB 0.00 0.01 0.02 -0.04 4.32 4.31 3i21J1 THR 28 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 3i21J1 ALA 29 H 0.00 -0.01 -0.04 -0.55 8.40 7.80 3i21J1 ALA 29 HA 0.00 0.21 0.75 -0.75 4.34 4.55 3i21J1 ALA 29 HB3 0.00 0.02 0.10 -0.04 1.41 1.48 3i21J1 LYS 30 H 0.00 0.22 0.19 -0.55 8.42 8.28 3i21J1 LYS 30 HA 0.00 0.01 0.54 -0.75 4.32 4.12 3i21J1 LYS 30 HB2 0.00 -0.14 0.19 -0.04 1.87 1.88 3i21J1 LYS 30 HB3 0.00 0.26 0.24 -0.04 1.79 2.25 3i21J1 LYS 30 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3i21J1 LYS 30 HG3 0.00 -0.10 0.01 -0.04 1.46 1.33 3i21J1 LYS 30 HD2 0.00 -0.08 -0.28 -0.04 1.69 1.29 3i21J1 LYS 30 HD3 0.00 0.09 -0.54 -0.04 1.68 1.19 3i21J1 LYS 30 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 3i21J1 LYS 30 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.83 3i21J1 ARG 31 H 0.00 -0.04 -0.79 -0.55 8.46 7.08 3i21J1 ARG 31 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 3i21J1 ARG 31 HB2 0.00 0.13 -0.10 -0.04 1.90 1.89 3i21J1 ARG 31 HB3 0.00 0.09 -0.05 -0.04 1.80 1.80 3i21J1 ARG 31 HG2 0.00 -0.02 -0.34 -0.04 1.67 1.27 3i21J1 ARG 31 HG3 0.00 -0.07 -0.03 -0.04 1.67 1.53 3i21J1 ARG 31 HD2 0.00 -0.10 0.01 -0.04 3.22 3.09 3i21J1 ARG 31 HD3 0.00 0.06 0.10 -0.04 3.22 3.34 3i21J1 THR 32 H 0.00 0.31 -0.04 -0.55 8.28 8.00 3i21J1 THR 32 HA 0.00 -0.08 0.51 -0.75 4.39 4.07 3i21J1 THR 32 HB 0.00 -0.07 0.14 -0.04 4.32 4.34 3i21J1 THR 32 HG23 0.00 0.17 0.28 -0.04 1.22 1.63 3i21J1 GLY 33 H 0.00 0.01 0.10 -0.55 8.43 7.99 3i21J1 GLY 33 HA2 0.00 -0.11 0.39 -0.51 4.01 3.77 3i21J1 GLY 33 HA3 0.00 0.07 0.47 -0.51 4.01 4.04 3i21J1 ALA 34 H 0.00 0.03 0.07 -0.55 8.40 7.95 3i21J1 ALA 34 HA 0.00 0.21 0.33 -0.75 4.34 4.13 3i21J1 ALA 34 HB3 0.00 -0.01 0.16 -0.04 1.41 1.52 3i21J1 GLN 35 H 0.00 0.80 0.28 -0.55 8.47 9.00 3i21J1 GLN 35 HA 0.00 0.03 0.58 -0.75 4.36 4.21 3i21J1 GLN 35 HB2 0.00 0.07 0.11 -0.04 2.15 2.29 3i21J1 GLN 35 HB3 0.00 -0.15 0.28 -0.04 2.02 2.10 3i21J1 GLN 35 HG2 0.00 -0.09 0.16 -0.04 2.40 2.43 3i21J1 GLN 35 HG3 0.00 0.17 -0.06 -0.04 2.39 2.46 3i21J1 GLN 35 HE21 0.00 0.07 0.08 -0.04 6.97 7.07 3i21J1 GLN 35 HE22 0.00 0.20 0.09 -0.04 7.69 7.94 3i21J1 VAL 36 H 0.00 0.07 0.14 -0.55 8.24 7.91 3i21J1 VAL 36 HA 0.00 -0.10 0.48 -0.75 4.13 3.75 3i21J1 VAL 36 HB 0.00 0.22 -0.02 -0.04 2.12 2.28 3i21J1 VAL 36 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.82 3i21J1 VAL 36 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.79 3i21J1 ARG 37 H 0.00 0.13 0.21 -0.55 8.46 8.26 3i21J1 ARG 37 HA 0.00 0.16 0.90 -0.75 4.34 4.65 3i21J1 ARG 37 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.80 3i21J1 ARG 37 HB3 0.00 0.56 0.30 -0.04 1.80 2.62 3i21J1 ARG 37 HG2 0.00 -0.09 -0.03 -0.04 1.67 1.51 3i21J1 ARG 37 HG3 0.00 -0.03 0.13 -0.04 1.67 1.73 3i21J1 ARG 37 HD2 0.00 0.07 0.14 -0.04 3.22 3.39 3i21J1 ARG 37 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 3i21J1 GLY 38 H 0.00 -0.12 0.11 -0.55 8.43 7.87 3i21J1 GLY 38 HA2 0.00 -0.00 0.43 -0.51 4.01 3.92 3i21J1 GLY 38 HA3 0.00 0.09 0.40 -0.51 4.01 3.99 3i21J1 PRO 39 HA 0.00 -0.71 0.65 -0.51 4.44 3.87 3i21J1 PRO 39 HB2 0.00 0.09 0.08 -0.04 2.28 2.40 3i21J1 PRO 39 HB3 0.00 0.03 0.17 -0.04 2.02 2.18 3i21J1 PRO 39 HG2 0.00 0.06 0.18 -0.04 2.03 2.23 3i21J1 PRO 39 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 3i21J1 PRO 39 HD2 0.00 0.12 0.24 -0.04 3.68 4.00 3i21J1 PRO 39 HD3 0.00 0.10 0.24 -0.04 3.65 3.95 3i21J1 ILE 40 H 0.00 0.04 0.28 -0.55 8.25 8.03 3i21J1 ILE 40 HA 0.00 0.20 0.71 -0.75 4.18 4.34 3i21J1 ILE 40 HB 0.00 -0.04 0.07 -0.04 1.89 1.89 3i21J1 ILE 40 HG12 0.00 -0.04 0.01 -0.04 1.49 1.43 3i21J1 ILE 40 HG13 0.00 0.04 -0.05 -0.04 1.21 1.16 3i21J1 ILE 40 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 3i21J1 ILE 40 HD13 0.00 0.04 0.09 -0.04 0.88 0.97 3i21J1 PRO 41 HA 0.02 0.17 0.53 -0.51 4.44 4.66 3i21J1 PRO 41 HB2 0.03 0.16 0.04 -0.04 2.28 2.46 3i21J1 PRO 41 HB3 0.01 -0.03 0.14 -0.04 2.02 2.09 3i21J1 PRO 41 HG2 0.01 -0.11 0.16 -0.04 2.03 2.05 3i21J1 PRO 41 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 3i21J1 PRO 41 HD2 0.01 0.06 0.29 -0.04 3.68 4.00 3i21J1 PRO 41 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 3i21J1 LEU 42 H 0.02 -0.02 -0.05 -0.55 8.37 7.77 3i21J1 LEU 42 HA 0.01 -0.05 0.28 -0.75 4.35 3.85 3i21J1 LEU 42 HB2 0.02 0.27 -0.14 -0.04 1.64 1.75 3i21J1 LEU 42 HB3 0.01 0.08 0.15 -0.04 1.64 1.84 3i21J1 LEU 42 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 3i21J1 LEU 42 HD13 0.01 -0.02 -0.38 -0.04 0.93 0.50 3i21J1 LEU 42 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 3i21J1 PRO 43 HA 0.02 -0.01 0.54 -0.51 4.44 4.47 3i21J1 PRO 43 HB2 -0.01 0.24 0.06 -0.04 2.28 2.53 3i21J1 PRO 43 HB3 0.00 -0.06 0.12 -0.04 2.02 2.04 3i21J1 PRO 43 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 3i21J1 PRO 43 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.05 3i21J1 PRO 43 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 3i21J1 PRO 43 HD3 0.01 0.06 0.12 -0.04 3.65 3.80 3i21J1 THR 44 H -0.01 -0.00 0.14 -0.55 8.28 7.85 3i21J1 THR 44 HA -0.19 0.31 0.81 -0.75 4.39 4.57 3i21J1 THR 44 HB -0.10 -0.02 0.02 -0.04 4.32 4.18 3i21J1 THR 44 HG23 -0.70 -0.18 0.04 -0.04 1.22 0.34 3i21J1 ARG 45 H -0.14 -0.17 0.31 -0.55 8.46 7.92 3i21J1 ARG 45 HA -0.02 0.23 0.83 -0.75 4.34 4.63 3i21J1 ARG 45 HB2 -0.03 -0.11 0.13 -0.04 1.90 1.84 3i21J1 ARG 45 HB3 0.00 -0.01 0.00 -0.04 1.80 1.76 3i21J1 ARG 45 HG2 -0.02 0.10 -0.09 -0.04 1.67 1.62 3i21J1 ARG 45 HG3 -0.05 0.11 -0.36 -0.04 1.67 1.33 3i21J1 ARG 45 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.03 3i21J1 ARG 45 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3i21J1 LYS 46 H -0.03 -0.26 0.29 -0.55 8.42 7.86 3i21J1 LYS 46 HA 0.08 -0.06 0.02 -0.75 4.32 3.60 3i21J1 LYS 46 HB2 0.05 0.04 -0.04 -0.04 1.87 1.87 3i21J1 LYS 46 HB3 0.04 -0.05 0.04 -0.04 1.79 1.77 3i21J1 LYS 46 HG2 -0.02 -0.13 -0.44 -0.04 1.46 0.84 3i21J1 LYS 46 HG3 0.01 0.21 -0.24 -0.04 1.46 1.40 3i21J1 LYS 46 HD2 0.01 0.04 -0.09 -0.04 1.69 1.61 3i21J1 LYS 46 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 3i21J1 LYS 46 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 3i21J1 LYS 46 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3i21J1 GLU 47 H 0.16 0.20 0.04 -0.55 8.60 8.44 3i21J1 GLU 47 HA 0.08 0.18 0.61 -0.75 4.29 4.41 3i21J1 GLU 47 HB2 0.44 -0.06 0.11 -0.04 2.09 2.54 3i21J1 GLU 47 HB3 0.38 0.08 0.01 -0.04 1.99 2.42 3i21J1 GLU 47 HG2 0.18 -0.02 0.03 -0.04 2.34 2.49 3i21J1 GLU 47 HG3 0.25 -0.00 0.02 -0.04 2.34 2.57 3i21J1 ARG 48 H -0.02 0.21 0.27 -0.55 8.46 8.37 3i21J1 ARG 48 HA 0.05 0.09 0.56 -0.75 4.34 4.28 3i21J1 ARG 48 HB2 -0.07 -0.02 0.02 -0.04 1.90 1.79 3i21J1 ARG 48 HB3 -0.02 0.02 0.14 -0.04 1.80 1.89 3i21J1 ARG 48 HG2 -0.07 0.07 0.22 -0.04 1.67 1.85 3i21J1 ARG 48 HG3 -0.19 -0.02 0.18 -0.04 1.67 1.60 3i21J1 ARG 48 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 3i21J1 ARG 48 HD3 -0.07 0.01 0.06 -0.04 3.22 3.18 3i21J1 PHE 49 H 0.16 0.48 0.29 -0.55 8.34 8.72 3i21J1 PHE 49 HA 0.05 0.11 0.85 -0.75 4.62 4.88 3i21J1 PHE 49 HB2 0.12 0.04 -0.10 -0.04 3.15 3.17 3i21J1 PHE 49 HB3 0.16 -0.04 -0.04 -0.04 3.06 3.10 3i21J1 PHE 49 HD2 0.06 0.09 -0.24 -0.04 7.28 7.14 3i21J1 PHE 49 HE2 0.04 -0.05 -0.05 -0.04 7.38 7.27 3i21J1 PHE 49 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 3i21J1 THR 50 H 0.03 0.19 0.15 -0.55 8.28 8.10 3i21J1 THR 50 HA -0.05 0.45 1.26 -0.75 4.39 5.29 3i21J1 THR 50 HB -0.04 0.05 -0.02 -0.04 4.32 4.26 3i21J1 THR 50 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 3i21J1 VAL 51 H -0.05 0.56 0.41 -0.55 8.24 8.60 3i21J1 VAL 51 HA 0.05 0.14 0.91 -0.75 4.13 4.48 3i21J1 VAL 51 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 3i21J1 VAL 51 HG13 0.18 -0.01 -0.23 -0.04 0.97 0.88 3i21J1 VAL 51 HG23 0.19 0.08 -0.03 -0.04 0.95 1.15 3i21J1 LEU 52 H 0.03 0.11 0.15 -0.55 8.37 8.11 3i21J1 LEU 52 HA -0.00 -0.02 0.57 -0.75 4.35 4.14 3i21J1 LEU 52 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 3i21J1 LEU 52 HB3 0.01 0.06 0.08 -0.04 1.64 1.74 3i21J1 LEU 52 HG -0.00 -0.00 0.07 -0.04 1.64 1.67 3i21J1 LEU 52 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 3i21J1 LEU 52 HD23 -0.01 -0.01 0.08 -0.04 0.89 0.90 3i21J1 ILE 53 H 0.01 -0.04 0.22 -0.55 8.25 7.89 3i21J1 ILE 53 HA 0.04 0.25 0.93 -0.75 4.18 4.64 3i21J1 ILE 53 HB 0.00 0.06 -0.25 -0.04 1.89 1.66 3i21J1 ILE 53 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 3i21J1 ILE 53 HG13 0.04 0.03 0.04 -0.04 1.21 1.27 3i21J1 ILE 53 HG23 0.00 -0.06 0.01 -0.04 0.93 0.84 3i21J1 ILE 53 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 3i21J1 SER 54 H 0.01 -0.05 0.18 -0.55 8.46 8.05 3i21J1 SER 54 HA 0.02 0.17 0.73 -0.75 4.49 4.66 3i21J1 SER 54 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 3i21J1 SER 54 HB3 0.01 0.18 0.06 -0.04 3.93 4.14 3i21J1 PRO 55 HA 0.05 0.07 0.38 -0.51 4.44 4.43 3i21J1 PRO 55 HB2 0.05 0.01 -0.04 -0.04 2.28 2.26 3i21J1 PRO 55 HB3 0.03 0.03 0.10 -0.04 2.02 2.15 3i21J1 PRO 55 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 3i21J1 PRO 55 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 3i21J1 PRO 55 HD2 0.03 0.07 0.29 -0.04 3.68 4.02 3i21J1 PRO 55 HD3 0.03 0.20 0.19 -0.04 3.65 4.03 3i21J1 HIS 56 H 0.10 0.15 -0.27 -0.55 8.41 7.85 3i21J1 HIS 56 HA 0.01 0.15 0.87 -0.75 4.63 4.91 3i21J1 HIS 56 HB2 0.00 0.02 -0.26 -0.04 3.26 2.98 3i21J1 HIS 56 HB3 0.00 -0.02 -0.05 -0.04 3.20 3.09 3i21J1 HIS 56 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 3i21J1 HIS 56 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 3i21J1 VAL 57 H -0.50 0.11 0.09 -0.55 8.24 7.39 3i21J1 VAL 57 HA -0.19 0.02 0.29 -0.75 4.13 3.49 3i21J1 VAL 57 HB -0.40 0.03 0.04 -0.04 2.12 1.76 3i21J1 VAL 57 HG13 -0.06 0.04 -0.15 -0.04 0.97 0.75 3i21J1 VAL 57 HG23 -0.09 -0.11 0.15 -0.04 0.95 0.85 3i21J1 ASN 58 H -0.06 0.09 0.17 -0.55 8.53 8.18 3i21J1 ASN 58 HA -0.03 0.00 0.36 -0.75 4.76 4.34 3i21J1 ASN 58 HB2 -0.01 0.32 -0.20 -0.04 2.88 2.95 3i21J1 ASN 58 HB3 -0.01 -0.05 0.23 -0.04 2.79 2.92 3i21J1 ASN 58 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 3i21J1 ASN 58 HD22 0.01 0.10 -0.05 -0.04 7.74 7.76 3i21J1 LYS 59 H -0.04 0.06 -0.08 -0.55 8.42 7.82 3i21J1 LYS 59 HA -0.02 0.09 0.26 -0.75 4.32 3.89 3i21J1 LYS 59 HB2 -0.02 0.06 0.03 -0.04 1.87 1.90 3i21J1 LYS 59 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 3i21J1 LYS 59 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 3i21J1 LYS 59 HG3 -0.03 -0.13 0.07 -0.04 1.46 1.33 3i21J1 LYS 59 HD2 -0.02 0.04 -0.30 -0.04 1.69 1.38 3i21J1 LYS 59 HD3 -0.02 0.04 -0.15 -0.04 1.68 1.51 3i21J1 LYS 59 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 3i21J1 LYS 59 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3i21J1 ASP 60 H -0.02 -0.02 -0.52 -0.55 8.40 7.30 3i21J1 ASP 60 HA -0.02 0.13 0.35 -0.75 4.63 4.34 3i21J1 ASP 60 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 3i21J1 ASP 60 HB3 -0.01 0.06 0.19 -0.04 2.70 2.90 3i21J1 ALA 61 H -0.02 0.26 -0.79 -0.55 8.40 7.30 3i21J1 ALA 61 HA -0.01 0.19 0.91 -0.75 4.34 4.67 3i21J1 ALA 61 HB3 -0.01 -0.05 0.11 -0.04 1.41 1.43 3i21J1 ARG 62 H -0.01 -0.10 0.14 -0.55 8.46 7.93 3i21J1 ARG 62 HA -0.03 -0.01 0.43 -0.75 4.34 3.99 3i21J1 ARG 62 HB2 -0.03 0.25 -0.17 -0.04 1.90 1.90 3i21J1 ARG 62 HB3 -0.04 -0.01 -0.13 -0.04 1.80 1.57 3i21J1 ARG 62 HG2 -0.01 -0.11 -0.11 -0.04 1.67 1.40 3i21J1 ARG 62 HG3 -0.02 -0.02 -0.13 -0.04 1.67 1.46 3i21J1 ARG 62 HD2 -0.02 0.02 -0.12 -0.04 3.22 3.06 3i21J1 ARG 62 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.01 3i21J1 ASP 63 H -0.09 0.90 0.37 -0.55 8.40 9.03 3i21J1 ASP 63 HA -0.17 0.15 0.92 -0.75 4.63 4.77 3i21J1 ASP 63 HB2 -0.09 0.04 -0.03 -0.04 2.71 2.59 3i21J1 ASP 63 HB3 -0.58 -0.03 0.01 -0.04 2.70 2.06 3i21J1 GLN 64 H -0.27 0.19 0.18 -0.55 8.47 8.03 3i21J1 GLN 64 HA -0.18 0.14 0.92 -0.75 4.36 4.48 3i21J1 GLN 64 HB2 -0.08 -0.01 0.09 -0.04 2.15 2.11 3i21J1 GLN 64 HB3 -0.05 0.00 -0.00 -0.04 2.02 1.93 3i21J1 GLN 64 HG2 -0.10 -0.02 -0.08 -0.04 2.40 2.16 3i21J1 GLN 64 HG3 -0.05 0.01 -0.01 -0.04 2.39 2.29 3i21J1 GLN 64 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 3i21J1 GLN 64 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 3i21J1 TYR 65 H 0.03 0.49 0.27 -0.55 8.29 8.53 3i21J1 TYR 65 HA 0.04 0.14 1.01 -0.75 4.56 5.00 3i21J1 TYR 65 HB2 0.12 0.11 0.13 -0.04 3.06 3.38 3i21J1 TYR 65 HB3 0.03 -0.02 0.08 -0.04 2.98 3.02 3i21J1 TYR 65 HD2 0.04 0.03 -0.03 -0.04 7.15 7.14 3i21J1 TYR 65 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.77 3i21J1 GLU 66 H 0.19 0.22 0.23 -0.55 8.60 8.70 3i21J1 GLU 66 HA 0.17 0.31 0.81 -0.75 4.29 4.83 3i21J1 GLU 66 HB2 0.10 0.07 -0.11 -0.04 2.09 2.11 3i21J1 GLU 66 HB3 0.11 0.00 0.05 -0.04 1.99 2.11 3i21J1 GLU 66 HG2 0.11 -0.13 -0.28 -0.04 2.34 2.00 3i21J1 GLU 66 HG3 0.10 -0.06 -0.08 -0.04 2.34 2.26 3i21J1 ILE 67 H 0.16 0.14 0.01 -0.55 8.25 8.01 3i21J1 ILE 67 HA 0.07 0.19 0.69 -0.75 4.18 4.38 3i21J1 ILE 67 HB 0.24 -0.03 0.18 -0.04 1.89 2.24 3i21J1 ILE 67 HG12 0.15 0.03 -0.37 -0.04 1.49 1.26 3i21J1 ILE 67 HG13 0.25 -0.14 0.15 -0.04 1.21 1.44 3i21J1 ILE 67 HG23 -0.21 0.04 0.05 -0.04 0.93 0.76 3i21J1 ILE 67 HD13 -0.13 0.02 -0.05 -0.04 0.88 0.68 3i21J1 ARG 68 H 0.15 0.21 0.02 -0.55 8.46 8.29 3i21J1 ARG 68 HA 0.05 -0.21 0.56 -0.75 4.34 3.99 3i21J1 ARG 68 HB2 0.20 0.06 0.04 -0.04 1.90 2.16 3i21J1 ARG 68 HB3 0.12 0.00 0.12 -0.04 1.80 2.00 3i21J1 ARG 68 HG2 0.16 -0.05 0.12 -0.04 1.67 1.85 3i21J1 ARG 68 HG3 0.22 0.13 0.21 -0.04 1.67 2.19 3i21J1 ARG 68 HD2 0.24 0.01 0.06 -0.04 3.22 3.49 3i21J1 ARG 68 HD3 0.60 -0.01 0.06 -0.04 3.22 3.83 3i21J1 THR 69 H -0.04 -0.20 0.41 -0.55 8.28 7.90 3i21J1 THR 69 HA -0.10 0.26 0.93 -0.75 4.39 4.73 3i21J1 THR 69 HB -0.11 0.02 0.07 -0.04 4.32 4.26 3i21J1 THR 69 HG23 -0.44 0.02 -0.10 -0.04 1.22 0.66 3i21J1 HIS 70 H 0.07 0.61 0.29 -0.55 8.41 8.83 3i21J1 HIS 70 HA 0.02 0.26 0.98 -0.75 4.63 5.13 3i21J1 HIS 70 HB2 0.08 -0.05 0.00 -0.04 3.26 3.26 3i21J1 HIS 70 HB3 0.05 0.08 0.15 -0.04 3.20 3.43 3i21J1 HIS 70 HD2 0.02 0.18 -0.02 -0.04 6.97 7.10 3i21J1 HIS 70 HE1 0.17 -0.04 -0.04 -0.04 7.75 7.79 3i21J1 LEU 71 H 0.14 0.37 0.26 -0.55 8.37 8.60 3i21J1 LEU 71 HA 0.03 0.23 0.75 -0.75 4.35 4.60 3i21J1 LEU 71 HB2 -0.00 -0.02 -0.20 -0.04 1.64 1.38 3i21J1 LEU 71 HB3 0.02 0.12 -0.06 -0.04 1.64 1.69 3i21J1 LEU 71 HG 0.01 0.16 -0.13 -0.04 1.64 1.64 3i21J1 LEU 71 HD13 -0.00 -0.07 -0.13 -0.04 0.93 0.68 3i21J1 LEU 71 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 3i21J1 ARG 72 H 0.01 0.09 0.20 -0.55 8.46 8.22 3i21J1 ARG 72 HA 0.02 0.50 0.66 -0.75 4.34 4.75 3i21J1 ARG 72 HB2 0.01 -0.06 0.06 -0.04 1.90 1.86 3i21J1 ARG 72 HB3 0.01 -0.19 0.13 -0.04 1.80 1.71 3i21J1 ARG 72 HG2 0.02 0.01 -0.39 -0.04 1.67 1.26 3i21J1 ARG 72 HG3 0.01 -0.00 -0.06 -0.04 1.67 1.58 3i21J1 ARG 72 HD2 0.01 -0.09 -0.07 -0.04 3.22 3.03 3i21J1 ARG 72 HD3 0.02 0.42 0.28 -0.04 3.22 3.90 3i21J1 LEU 73 H 0.01 -0.09 0.20 -0.55 8.37 7.94 3i21J1 LEU 73 HA 0.00 0.32 1.03 -0.75 4.35 4.96 3i21J1 LEU 73 HB2 0.00 -0.38 0.18 -0.04 1.64 1.40 3i21J1 LEU 73 HB3 0.00 0.05 -0.11 -0.04 1.64 1.55 3i21J1 LEU 73 HG 0.01 0.10 -0.35 -0.04 1.64 1.35 3i21J1 LEU 73 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3i21J1 LEU 73 HD23 0.00 0.08 0.05 -0.04 0.89 0.98 3i21J1 VAL 74 H 0.00 -0.12 0.20 -0.55 8.24 7.77 3i21J1 VAL 74 HA 0.00 -0.06 0.22 -0.75 4.13 3.53 3i21J1 VAL 74 HB 0.00 0.09 0.29 -0.04 2.12 2.45 3i21J1 VAL 74 HG13 0.00 0.03 -0.03 -0.04 0.97 0.93 3i21J1 VAL 74 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 3i21J1 ASP 75 H 0.00 0.23 0.37 -0.55 8.40 8.45 3i21J1 ASP 75 HA 0.00 0.14 0.65 -0.75 4.63 4.66 3i21J1 ASP 75 HB2 0.00 -0.11 -0.62 -0.04 2.71 1.93 3i21J1 ASP 75 HB3 0.00 0.08 0.09 -0.04 2.70 2.83 3i21J1 ILE 76 H 0.00 0.84 0.42 -0.55 8.25 8.96 3i21J1 ILE 76 HA 0.00 0.14 0.84 -0.75 4.18 4.41 3i21J1 ILE 76 HB 0.00 -0.09 0.03 -0.04 1.89 1.79 3i21J1 ILE 76 HG12 0.00 0.03 -0.15 -0.04 1.49 1.33 3i21J1 ILE 76 HG13 0.00 -0.07 -0.10 -0.04 1.21 1.00 3i21J1 ILE 76 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 3i21J1 ILE 76 HD13 0.00 0.02 -0.04 -0.04 0.88 0.81 3i21J1 VAL 77 H 0.00 -0.04 0.15 -0.55 8.24 7.80 3i21J1 VAL 77 HA 0.00 0.19 0.93 -0.75 4.13 4.49 3i21J1 VAL 77 HB 0.00 -0.01 0.01 -0.04 2.12 2.08 3i21J1 VAL 77 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3i21J1 VAL 77 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 3i21J1 GLU 78 H 0.00 -0.04 0.13 -0.55 8.60 8.15 3i21J1 GLU 78 HA 0.00 0.25 0.77 -0.75 4.29 4.56 3i21J1 GLU 78 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 3i21J1 GLU 78 HB3 0.00 -0.08 -0.01 -0.04 1.99 1.86 3i21J1 GLU 78 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.25 3i21J1 GLU 78 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 3i21J1 PRO 79 HA 0.00 0.09 0.35 -0.51 4.44 4.36 3i21J1 PRO 79 HB2 0.00 -0.05 0.19 -0.04 2.28 2.37 3i21J1 PRO 79 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3i21J1 PRO 79 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 3i21J1 PRO 79 HG3 0.00 0.18 0.01 -0.04 2.03 2.18 3i21J1 PRO 79 HD2 0.00 -0.00 0.16 -0.04 3.68 3.80 3i21J1 PRO 79 HD3 0.00 0.64 0.43 -0.04 3.65 4.67 3i21J1 THR 80 H 0.00 0.66 -0.37 -0.55 8.28 8.02 3i21J1 THR 80 HA 0.00 0.11 0.61 -0.75 4.39 4.36 3i21J1 THR 80 HB 0.00 -0.01 -0.08 -0.04 4.32 4.19 3i21J1 THR 80 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 3i21J1 GLU 81 H 0.00 0.22 0.15 -0.55 8.60 8.43 3i21J1 GLU 81 HA 0.00 -0.06 0.27 -0.75 4.29 3.74 3i21J1 GLU 81 HB2 0.00 0.06 0.19 -0.04 2.09 2.30 3i21J1 GLU 81 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 3i21J1 GLU 81 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 3i21J1 GLU 81 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 3i21J1 LYS 82 H 0.00 0.11 -0.05 -0.55 8.42 7.93 3i21J1 LYS 82 HA 0.00 0.05 0.29 -0.75 4.32 3.91 3i21J1 LYS 82 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 3i21J1 LYS 82 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 3i21J1 LYS 82 HG2 0.00 0.02 0.01 -0.04 1.46 1.46 3i21J1 LYS 82 HG3 0.00 -0.12 0.05 -0.04 1.46 1.35 3i21J1 LYS 82 HD2 0.00 0.14 -0.34 -0.04 1.69 1.45 3i21J1 LYS 82 HD3 0.00 0.03 -0.14 -0.04 1.68 1.53 3i21J1 LYS 82 HE2 0.00 0.04 -0.14 -0.04 2.99 2.85 3i21J1 LYS 82 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 3i21J1 THR 83 H 0.00 0.13 -0.79 -0.55 8.28 7.07 3i21J1 THR 83 HA 0.00 0.20 0.75 -0.75 4.39 4.58 3i21J1 THR 83 HB 0.00 -0.04 -0.00 -0.04 4.32 4.24 3i21J1 THR 83 HG23 0.00 -0.01 0.16 -0.04 1.22 1.33 3i21J1 VAL 84 H 0.00 0.22 -0.01 -0.55 8.24 7.91 3i21J1 VAL 84 HA 0.00 0.24 0.84 -0.75 4.13 4.46 3i21J1 VAL 84 HB 0.00 0.02 -0.06 -0.04 2.12 2.04 3i21J1 VAL 84 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.79 3i21J1 VAL 84 HG23 0.00 -0.10 -0.55 -0.04 0.95 0.26 3i21J1 ASP 85 H 0.00 0.16 0.03 -0.55 8.40 8.05 3i21J1 ASP 85 HA 0.00 0.05 0.40 -0.75 4.63 4.32 3i21J1 ASP 85 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 3i21J1 ASP 85 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 3i21J1 ALA 86 H 0.00 0.51 -0.36 -0.55 8.40 8.00 3i21J1 ALA 86 HA 0.00 0.10 0.69 -0.75 4.34 4.38 3i21J1 ALA 86 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.26 3i21J1 LEU 87 H 0.00 -0.09 -0.42 -0.55 8.37 7.31 3i21J1 LEU 87 HA 0.00 0.05 0.24 -0.75 4.35 3.89 3i21J1 LEU 87 HB2 0.00 0.18 -0.43 -0.04 1.64 1.35 3i21J1 LEU 87 HB3 0.00 0.10 -0.29 -0.04 1.64 1.41 3i21J1 LEU 87 HG 0.00 0.13 0.03 -0.04 1.64 1.76 3i21J1 LEU 87 HD13 0.00 -0.04 -0.20 -0.04 0.93 0.65 3i21J1 LEU 87 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82 3i21J1 MET 88 H 0.00 0.80 0.10 -0.55 8.47 8.82 3i21J1 MET 88 HA 0.00 0.12 0.54 -0.75 4.52 4.43 3i21J1 MET 88 HB2 0.00 -0.01 0.00 -0.04 2.15 2.10 3i21J1 MET 88 HB3 0.00 0.00 0.03 -0.04 2.03 2.02 3i21J1 MET 88 HG2 0.00 -0.01 -0.06 -0.04 2.63 2.52 3i21J1 MET 88 HG3 0.00 0.15 -0.07 -0.04 2.56 2.59 3i21J1 MET 88 HE3 0.00 0.00 -0.07 -0.04 2.10 2.00 3i21J1 ARG 89 H 0.00 0.06 -0.13 -0.55 8.46 7.83 3i21J1 ARG 89 HA 0.00 0.12 0.57 -0.75 4.34 4.28 3i21J1 ARG 89 HB2 0.00 0.13 0.19 -0.04 1.90 2.18 3i21J1 ARG 89 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 3i21J1 ARG 89 HG2 0.00 -0.00 0.14 -0.04 1.67 1.77 3i21J1 ARG 89 HG3 0.00 -0.01 0.09 -0.04 1.67 1.71 3i21J1 ARG 89 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3i21J1 ARG 89 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 3i21J1 LEU 90 H 0.00 0.25 -1.18 -0.55 8.37 6.90 3i21J1 LEU 90 HA 0.00 0.16 0.67 -0.75 4.35 4.43 3i21J1 LEU 90 HB2 0.00 -0.12 -0.18 -0.04 1.64 1.30 3i21J1 LEU 90 HB3 0.00 0.15 0.12 -0.04 1.64 1.86 3i21J1 LEU 90 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 3i21J1 LEU 90 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 3i21J1 LEU 90 HD23 0.00 -0.02 0.05 -0.04 0.89 0.87 3i21J1 ASP 91 H 0.00 0.23 -0.43 -0.55 8.40 7.66 3i21J1 ASP 91 HA 0.00 0.07 0.64 -0.75 4.63 4.59 3i21J1 ASP 91 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 3i21J1 ASP 91 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 3i21J1 LEU 92 H 0.00 0.18 0.15 -0.55 8.37 8.15 3i21J1 LEU 92 HA 0.00 0.23 0.86 -0.75 4.35 4.68 3i21J1 LEU 92 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.54 3i21J1 LEU 92 HB3 0.00 0.05 -0.11 -0.04 1.64 1.53 3i21J1 LEU 92 HG 0.00 -0.02 -0.09 -0.04 1.64 1.49 3i21J1 LEU 92 HD13 0.00 -0.01 -0.38 -0.04 0.93 0.49 3i21J1 LEU 92 HD23 0.00 -0.04 -0.00 -0.04 0.89 0.81 3i21J1 ALA 93 H 0.00 0.04 0.11 -0.55 8.40 8.00 3i21J1 ALA 93 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 3i21J1 ALA 93 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3i21J1 ALA 94 H 0.00 0.07 0.33 -0.55 8.40 8.26 3i21J1 ALA 94 HA 0.00 0.20 0.35 -0.75 4.34 4.14 3i21J1 ALA 94 HB3 0.00 -0.03 0.14 -0.04 1.41 1.49 3i21J1 GLY 95 H 0.01 0.15 0.08 -0.55 8.43 8.13 3i21J1 GLY 95 HA2 0.01 -0.02 0.41 -0.51 4.01 3.91 3i21J1 GLY 95 HA3 0.01 0.08 0.69 -0.51 4.01 4.28 3i21J1 VAL 96 H 0.01 0.41 -0.41 -0.55 8.24 7.70 3i21J1 VAL 96 HA 0.02 0.04 0.65 -0.75 4.13 4.09 3i21J1 VAL 96 HB 0.00 0.07 -0.03 -0.04 2.12 2.12 3i21J1 VAL 96 HG13 0.01 -0.04 -0.28 -0.04 0.97 0.62 3i21J1 VAL 96 HG23 0.00 0.04 -0.22 -0.04 0.95 0.73 3i21J1 ASP 97 H -0.01 0.33 0.22 -0.55 8.40 8.39 3i21J1 ASP 97 HA -0.00 0.16 0.91 -0.75 4.63 4.94 3i21J1 ASP 97 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 3i21J1 ASP 97 HB3 -0.04 0.18 0.22 -0.04 2.70 3.02 3i21J1 VAL 98 H -0.00 0.22 0.07 -0.55 8.24 7.98 3i21J1 VAL 98 HA -0.01 0.32 0.91 -0.75 4.13 4.60 3i21J1 VAL 98 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 3i21J1 VAL 98 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 3i21J1 VAL 98 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.66 3i21J1 GLN 99 H -0.01 0.48 0.13 -0.55 8.47 8.53 3i21J1 GLN 99 HA -0.00 0.15 0.99 -0.75 4.36 4.74 3i21J1 GLN 99 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 3i21J1 GLN 99 HB3 -0.01 0.01 0.19 -0.04 2.02 2.17 3i21J1 GLN 99 HG2 -0.00 0.12 -0.34 -0.04 2.40 2.14 3i21J1 GLN 99 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.33 3i21J1 GLN 99 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 3i21J1 GLN 99 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 3i21J1 ILE 100 H -0.00 0.16 0.07 -0.55 8.25 7.93 3i21J1 ILE 100 HA -0.00 0.13 0.64 -0.75 4.18 4.20 3i21J1 ILE 100 HB -0.00 0.00 0.03 -0.04 1.89 1.88 3i21J1 ILE 100 HG12 -0.00 -0.03 -0.11 -0.04 1.49 1.30 3i21J1 ILE 100 HG13 -0.00 0.02 -0.06 -0.04 1.21 1.12 3i21J1 ILE 100 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 3i21J1 ILE 100 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3i21J1 SER 101 H -0.00 0.43 0.26 -0.55 8.46 8.60 3i21J1 SER 101 HA -0.00 0.09 0.71 -0.75 4.49 4.53 3i21J1 SER 101 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 3i21J1 SER 101 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 3i21J1 LEU 102 H -0.00 0.27 0.05 -0.55 8.37 8.14 3i21J1 LEU 102 HA -0.00 0.09 0.14 -0.75 4.35 3.82 3i21J1 LEU 102 HB2 -0.00 0.11 0.13 -0.04 1.64 1.84 3i21J1 LEU 102 HB3 -0.00 0.08 -0.03 -0.04 1.64 1.65 3i21J1 LEU 102 HG -0.00 0.00 -0.29 -0.04 1.64 1.31 3i21J1 LEU 102 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 3i21J1 LEU 102 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84