============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 22 1.000 -109.158 45.778 -30.003 -99.200 -91.000 PHE 24 1.000 -108.039 53.358 -35.681 -99.200 -91.000 PHE 39 1.000 -90.395 64.075 -34.210 -99.200 -91.000 TYR 41 0.840 -96.749 58.253 -32.741 -99.200 -91.000 HIS 74 0.900 -71.941 66.716 -41.771 -99.200 -91.000 HIS 80 0.900 -85.363 58.228 -30.358 -99.200 -91.000 PHE 86 1.000 -73.848 56.544 -42.481 -99.200 -91.000 HIS 112 0.900 -85.591 66.698 -52.494 -99.200 -91.000 TYR 119 0.840 -76.484 50.877 -41.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1zE1 GLU 9 HA -0.00 -0.04 0.13 -0.75 4.29 3.63 3i1zE1 GLU 9 HB2 0.00 0.20 0.16 -0.04 2.09 2.41 3i1zE1 GLU 9 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 3i1zE1 GLU 9 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 3i1zE1 GLU 9 HG3 -0.00 -0.08 -0.00 -0.04 2.34 2.22 3i1zE1 LEU 10 H -0.00 0.13 0.08 -0.55 8.37 8.04 3i1zE1 LEU 10 HA 0.00 0.06 0.40 -0.75 4.35 4.06 3i1zE1 LEU 10 HB2 -0.00 -0.03 -0.01 -0.04 1.64 1.56 3i1zE1 LEU 10 HB3 -0.00 0.00 0.09 -0.04 1.64 1.69 3i1zE1 LEU 10 HG 0.00 -0.08 -0.06 -0.04 1.64 1.47 3i1zE1 LEU 10 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3i1zE1 LEU 10 HD23 -0.00 0.01 0.09 -0.04 0.89 0.95 3i1zE1 GLN 11 H 0.00 -0.02 -0.16 -0.55 8.47 7.75 3i1zE1 GLN 11 HA 0.01 -0.06 0.28 -0.75 4.36 3.83 3i1zE1 GLN 11 HB2 0.02 -0.06 -0.14 -0.04 2.15 1.93 3i1zE1 GLN 11 HB3 0.02 0.38 -0.40 -0.04 2.02 1.98 3i1zE1 GLN 11 HG2 0.04 0.08 0.07 -0.04 2.40 2.55 3i1zE1 GLN 11 HG3 0.02 -0.08 0.09 -0.04 2.39 2.38 3i1zE1 GLN 11 HE21 0.03 -0.05 -0.14 -0.04 6.97 6.78 3i1zE1 GLN 11 HE22 0.02 0.01 -0.19 -0.04 7.69 7.48 3i1zE1 GLU 12 H 0.00 0.05 0.02 -0.55 8.60 8.13 3i1zE1 GLU 12 HA 0.01 0.35 1.03 -0.75 4.29 4.93 3i1zE1 GLU 12 HB2 0.00 -0.06 -0.04 -0.04 2.09 1.96 3i1zE1 GLU 12 HB3 0.00 0.09 -0.16 -0.04 1.99 1.89 3i1zE1 GLU 12 HG2 -0.00 -0.05 -0.06 -0.04 2.34 2.18 3i1zE1 GLU 12 HG3 -0.00 -0.03 -0.18 -0.04 2.34 2.08 3i1zE1 LYS 13 H 0.00 0.45 0.13 -0.55 8.42 8.45 3i1zE1 LYS 13 HA -0.01 0.00 0.54 -0.75 4.32 4.10 3i1zE1 LYS 13 HB2 -0.01 0.02 0.02 -0.04 1.87 1.87 3i1zE1 LYS 13 HB3 -0.00 0.14 0.03 -0.04 1.79 1.91 3i1zE1 LYS 13 HG2 0.00 0.04 -0.28 -0.04 1.46 1.19 3i1zE1 LYS 13 HG3 -0.00 -0.15 0.02 -0.04 1.46 1.28 3i1zE1 LYS 13 HD2 0.01 0.04 -0.12 -0.04 1.69 1.58 3i1zE1 LYS 13 HD3 0.01 0.07 0.03 -0.04 1.68 1.74 3i1zE1 LYS 13 HE2 -0.01 -0.17 -0.04 -0.04 2.99 2.73 3i1zE1 LYS 13 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3i1zE1 LEU 14 H -0.01 0.12 0.13 -0.55 8.37 8.06 3i1zE1 LEU 14 HA -0.01 -0.03 0.70 -0.75 4.35 4.25 3i1zE1 LEU 14 HB2 -0.03 0.01 0.03 -0.04 1.64 1.60 3i1zE1 LEU 14 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.63 3i1zE1 LEU 14 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 3i1zE1 LEU 14 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.69 3i1zE1 LEU 14 HD23 -0.05 -0.03 -0.40 -0.04 0.89 0.36 3i1zE1 ILE 15 H -0.03 0.72 0.41 -0.55 8.25 8.80 3i1zE1 ILE 15 HA -0.02 0.14 0.89 -0.75 4.18 4.43 3i1zE1 ILE 15 HB -0.03 0.08 0.31 -0.04 1.89 2.21 3i1zE1 ILE 15 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 3i1zE1 ILE 15 HG13 -0.02 -0.04 -0.10 -0.04 1.21 1.00 3i1zE1 ILE 15 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3i1zE1 ILE 15 HD13 -0.00 -0.04 -0.21 -0.04 0.88 0.59 3i1zE1 ALA 16 H -0.05 0.23 0.28 -0.55 8.40 8.31 3i1zE1 ALA 16 HA -0.03 0.19 0.93 -0.75 4.34 4.68 3i1zE1 ALA 16 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 3i1zE1 VAL 17 H -0.02 0.27 0.24 -0.55 8.24 8.18 3i1zE1 VAL 17 HA -0.04 0.36 1.08 -0.75 4.13 4.77 3i1zE1 VAL 17 HB -0.06 -0.07 0.01 -0.04 2.12 1.97 3i1zE1 VAL 17 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.86 3i1zE1 VAL 17 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 3i1zE1 ASN 18 H 0.10 0.41 0.28 -0.55 8.53 8.77 3i1zE1 ASN 18 HA 0.12 0.08 0.70 -0.75 4.76 4.90 3i1zE1 ASN 18 HB2 0.07 0.03 -0.39 -0.04 2.88 2.54 3i1zE1 ASN 18 HB3 0.10 -0.03 -0.11 -0.04 2.79 2.70 3i1zE1 ASN 18 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 3i1zE1 ASN 18 HD22 0.06 -0.06 -0.06 -0.04 7.74 7.64 3i1zE1 ARG 19 H 0.18 0.13 0.18 -0.55 8.46 8.40 3i1zE1 ARG 19 HA 0.07 0.79 1.08 -0.75 4.34 5.52 3i1zE1 ARG 19 HB2 0.22 -0.07 -0.07 -0.04 1.90 1.93 3i1zE1 ARG 19 HB3 0.15 -0.05 0.11 -0.04 1.80 1.97 3i1zE1 ARG 19 HG2 -0.06 0.04 -0.13 -0.04 1.67 1.48 3i1zE1 ARG 19 HG3 -0.50 0.02 -0.28 -0.04 1.67 0.86 3i1zE1 ARG 19 HD2 0.01 -0.05 -0.17 -0.04 3.22 2.98 3i1zE1 ARG 19 HD3 -0.09 -0.00 -0.08 -0.04 3.22 3.01 3i1zE1 VAL 20 H 0.00 0.47 0.44 -0.55 8.24 8.60 3i1zE1 VAL 20 HA 0.07 0.17 0.92 -0.75 4.13 4.53 3i1zE1 VAL 20 HB 0.03 0.05 0.06 -0.04 2.12 2.23 3i1zE1 VAL 20 HG13 0.07 0.03 -0.20 -0.04 0.97 0.83 3i1zE1 VAL 20 HG23 0.02 0.02 -0.08 -0.04 0.95 0.86 3i1zE1 SER 21 H 0.05 0.15 0.16 -0.55 8.46 8.28 3i1zE1 SER 21 HA -0.14 0.22 0.90 -0.75 4.49 4.72 3i1zE1 SER 21 HB2 0.21 0.01 -0.06 -0.04 3.95 4.07 3i1zE1 SER 21 HB3 0.03 0.04 0.02 -0.04 3.93 3.98 3i1zE1 LYS 22 H -0.29 -0.05 0.13 -0.55 8.42 7.65 3i1zE1 LYS 22 HA -0.08 0.25 0.97 -0.75 4.32 4.70 3i1zE1 LYS 22 HB2 -0.11 0.10 -0.05 -0.04 1.87 1.78 3i1zE1 LYS 22 HB3 -0.15 -0.26 0.18 -0.04 1.79 1.52 3i1zE1 LYS 22 HG2 -0.07 0.04 -0.27 -0.04 1.46 1.12 3i1zE1 LYS 22 HG3 -0.05 0.05 -0.01 -0.04 1.46 1.40 3i1zE1 LYS 22 HD2 -0.06 0.03 -0.05 -0.04 1.69 1.56 3i1zE1 LYS 22 HD3 -0.07 -0.10 -0.06 -0.04 1.68 1.41 3i1zE1 LYS 22 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 3i1zE1 LYS 22 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 3i1zE1 THR 23 H -0.21 -0.20 0.23 -0.55 8.28 7.55 3i1zE1 THR 23 HA -0.12 0.09 0.58 -0.75 4.39 4.19 3i1zE1 THR 23 HB -0.06 0.28 0.19 -0.04 4.32 4.69 3i1zE1 THR 23 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 3i1zE1 VAL 24 H -0.08 -0.03 0.00 -0.55 8.24 7.58 3i1zE1 VAL 24 HA -0.04 0.30 0.82 -0.75 4.13 4.45 3i1zE1 VAL 24 HB -0.03 -0.01 0.17 -0.04 2.12 2.21 3i1zE1 VAL 24 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 3i1zE1 VAL 24 HG23 -0.06 -0.07 0.02 -0.04 0.95 0.79 3i1zE1 LYS 25 H -0.03 -0.01 0.13 -0.55 8.42 7.95 3i1zE1 LYS 25 HA -0.02 0.30 0.92 -0.75 4.32 4.77 3i1zE1 LYS 25 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.85 3i1zE1 LYS 25 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.74 3i1zE1 LYS 25 HG2 -0.02 0.10 -0.07 -0.04 1.46 1.44 3i1zE1 LYS 25 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 3i1zE1 LYS 25 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 3i1zE1 LYS 25 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3i1zE1 LYS 25 HE2 -0.01 0.03 0.05 -0.04 2.99 3.03 3i1zE1 LYS 25 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 3i1zE1 GLY 26 H -0.03 -0.04 -0.01 -0.55 8.43 7.81 3i1zE1 GLY 26 HA2 -0.01 0.26 0.76 -0.51 4.01 4.51 3i1zE1 GLY 26 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 3i1zE1 GLY 27 H -0.02 0.31 -0.43 -0.55 8.43 7.74 3i1zE1 GLY 27 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 3i1zE1 GLY 27 HA3 -0.00 0.16 0.84 -0.51 4.01 4.50 3i1zE1 ARG 28 H -0.07 0.36 0.13 -0.55 8.46 8.33 3i1zE1 ARG 28 HA -0.21 -0.14 0.68 -0.75 4.34 3.92 3i1zE1 ARG 28 HB2 -0.63 -0.07 -0.04 -0.04 1.90 1.13 3i1zE1 ARG 28 HB3 -0.20 0.14 0.02 -0.04 1.80 1.72 3i1zE1 ARG 28 HG2 -0.04 -0.04 -0.29 -0.04 1.67 1.26 3i1zE1 ARG 28 HG3 -0.12 0.04 -0.01 -0.04 1.67 1.54 3i1zE1 ARG 28 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 3i1zE1 ARG 28 HD3 -0.04 0.06 -0.12 -0.04 3.22 3.08 3i1zE1 ILE 29 H -0.29 0.02 0.20 -0.55 8.25 7.63 3i1zE1 ILE 29 HA -0.20 0.22 0.96 -0.75 4.18 4.40 3i1zE1 ILE 29 HB -0.10 0.00 0.03 -0.04 1.89 1.79 3i1zE1 ILE 29 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.30 3i1zE1 ILE 29 HG13 -0.07 0.14 -0.31 -0.04 1.21 0.93 3i1zE1 ILE 29 HG23 -0.12 -0.02 0.07 -0.04 0.93 0.82 3i1zE1 ILE 29 HD13 -0.01 0.00 0.04 -0.04 0.88 0.88 3i1zE1 PHE 30 H 0.15 0.19 0.20 -0.55 8.34 8.34 3i1zE1 PHE 30 HA -0.09 0.39 0.97 -0.75 4.62 5.13 3i1zE1 PHE 30 HB2 -0.15 -0.01 0.04 -0.04 3.15 2.99 3i1zE1 PHE 30 HB3 -0.11 0.03 -0.12 -0.04 3.06 2.82 3i1zE1 PHE 30 HD2 -0.04 0.00 -0.03 -0.04 7.28 7.16 3i1zE1 PHE 30 HE2 -0.02 0.03 0.00 -0.04 7.38 7.35 3i1zE1 PHE 30 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 3i1zE1 SER 31 H -0.06 0.55 0.42 -0.55 8.46 8.83 3i1zE1 SER 31 HA -0.41 0.29 1.13 -0.75 4.49 4.74 3i1zE1 SER 31 HB2 -0.06 -0.01 -0.05 -0.04 3.95 3.79 3i1zE1 SER 31 HB3 -0.04 0.13 0.03 -0.04 3.93 4.02 3i1zE1 PHE 32 H -0.02 0.69 0.30 -0.55 8.34 8.76 3i1zE1 PHE 32 HA 0.05 0.20 0.81 -0.75 4.62 4.92 3i1zE1 PHE 32 HB2 0.02 -0.02 -0.55 -0.04 3.15 2.56 3i1zE1 PHE 32 HB3 0.01 -0.01 -0.27 -0.04 3.06 2.75 3i1zE1 PHE 32 HD2 0.02 -0.08 -0.37 -0.04 7.28 6.81 3i1zE1 PHE 32 HE2 0.02 0.00 0.05 -0.04 7.38 7.41 3i1zE1 PHE 32 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 3i1zE1 THR 33 H 0.19 0.40 0.32 -0.55 8.28 8.64 3i1zE1 THR 33 HA 0.13 0.13 0.96 -0.75 4.39 4.86 3i1zE1 THR 33 HB 0.55 0.00 0.06 -0.04 4.32 4.90 3i1zE1 THR 33 HG23 0.16 0.01 -0.17 -0.04 1.22 1.19 3i1zE1 ALA 34 H -0.46 0.34 0.10 -0.55 8.40 7.83 3i1zE1 ALA 34 HA -0.28 0.28 0.75 -0.75 4.34 4.33 3i1zE1 ALA 34 HB3 -0.14 0.01 -0.15 -0.04 1.41 1.10 3i1zE1 LEU 35 H -0.21 0.14 0.17 -0.55 8.37 7.93 3i1zE1 LEU 35 HA -0.16 0.29 0.50 -0.75 4.35 4.22 3i1zE1 LEU 35 HB2 0.01 0.09 0.17 -0.04 1.64 1.86 3i1zE1 LEU 35 HB3 -0.09 -0.13 0.07 -0.04 1.64 1.45 3i1zE1 LEU 35 HG 0.01 -0.14 -0.14 -0.04 1.64 1.33 3i1zE1 LEU 35 HD13 0.22 0.07 -0.04 -0.04 0.93 1.14 3i1zE1 LEU 35 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 3i1zE1 THR 36 H -0.00 0.62 0.30 -0.55 8.28 8.65 3i1zE1 THR 36 HA -0.01 -0.09 1.03 -0.75 4.39 4.57 3i1zE1 THR 36 HB -0.01 -0.11 0.00 -0.04 4.32 4.17 3i1zE1 THR 36 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.01 3i1zE1 VAL 37 H 0.01 0.29 0.04 -0.55 8.24 8.03 3i1zE1 VAL 37 HA 0.08 0.21 0.65 -0.75 4.13 4.32 3i1zE1 VAL 37 HB 0.01 -0.01 0.03 -0.04 2.12 2.12 3i1zE1 VAL 37 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 3i1zE1 VAL 37 HG23 0.06 -0.05 -0.17 -0.04 0.95 0.75 3i1zE1 VAL 38 H 0.03 0.68 0.19 -0.55 8.24 8.59 3i1zE1 VAL 38 HA 0.01 0.19 0.95 -0.75 4.13 4.52 3i1zE1 VAL 38 HB 0.00 0.01 0.03 -0.04 2.12 2.13 3i1zE1 VAL 38 HG13 0.00 -0.05 -0.13 -0.04 0.97 0.76 3i1zE1 VAL 38 HG23 0.00 0.09 -0.34 -0.04 0.95 0.65 3i1zE1 GLY 39 H 0.01 0.40 0.19 -0.55 8.43 8.49 3i1zE1 GLY 39 HA2 0.01 -0.01 0.45 -0.51 4.01 3.95 3i1zE1 GLY 39 HA3 0.01 0.10 0.47 -0.51 4.01 4.08 3i1zE1 ASP 40 H 0.01 0.12 0.16 -0.55 8.40 8.14 3i1zE1 ASP 40 HA 0.01 0.23 0.40 -0.75 4.63 4.51 3i1zE1 ASP 40 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 3i1zE1 ASP 40 HB3 0.00 -0.03 0.10 -0.04 2.70 2.73 3i1zE1 GLY 41 H 0.01 0.10 -0.45 -0.55 8.43 7.55 3i1zE1 GLY 41 HA2 0.03 0.39 0.19 -0.51 4.01 4.12 3i1zE1 GLY 41 HA3 0.03 0.12 0.61 -0.51 4.01 4.26 3i1zE1 ASN 42 H 0.01 -0.04 -0.28 -0.55 8.53 7.67 3i1zE1 ASN 42 HA 0.01 0.26 0.76 -0.75 4.76 5.04 3i1zE1 ASN 42 HB2 0.01 0.10 -0.21 -0.04 2.88 2.73 3i1zE1 ASN 42 HB3 0.01 -0.08 0.04 -0.04 2.79 2.72 3i1zE1 ASN 42 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 3i1zE1 ASN 42 HD22 0.00 -0.01 0.00 -0.04 7.74 7.70 3i1zE1 GLY 43 H 0.00 0.37 -0.26 -0.55 8.43 8.00 3i1zE1 GLY 43 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 3i1zE1 GLY 43 HA3 -0.00 0.20 0.87 -0.51 4.01 4.56 3i1zE1 ARG 44 H 0.00 0.15 -0.28 -0.55 8.46 7.79 3i1zE1 ARG 44 HA 0.01 0.20 0.19 -0.75 4.34 3.98 3i1zE1 ARG 44 HB2 0.00 -0.15 0.10 -0.04 1.90 1.82 3i1zE1 ARG 44 HB3 0.00 0.08 -0.09 -0.04 1.80 1.75 3i1zE1 ARG 44 HG2 0.00 0.06 -0.19 -0.04 1.67 1.50 3i1zE1 ARG 44 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 3i1zE1 ARG 44 HD2 0.00 0.01 -0.04 -0.04 3.22 3.14 3i1zE1 ARG 44 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 3i1zE1 VAL 45 H 0.02 0.66 0.47 -0.55 8.24 8.84 3i1zE1 VAL 45 HA 0.02 0.31 1.06 -0.75 4.13 4.76 3i1zE1 VAL 45 HB 0.04 -0.09 0.07 -0.04 2.12 2.09 3i1zE1 VAL 45 HG13 0.03 -0.04 -0.05 -0.04 0.97 0.87 3i1zE1 VAL 45 HG23 -0.00 0.05 -0.00 -0.04 0.95 0.96 3i1zE1 GLY 46 H 0.04 0.61 0.22 -0.55 8.43 8.75 3i1zE1 GLY 46 HA2 0.04 0.10 0.89 -0.51 4.01 4.52 3i1zE1 GLY 46 HA3 -0.00 0.28 0.19 -0.51 4.01 3.97 3i1zE1 PHE 47 H 0.16 0.11 0.19 -0.55 8.34 8.25 3i1zE1 PHE 47 HA -0.00 0.16 0.92 -0.75 4.62 4.94 3i1zE1 PHE 47 HB2 0.00 0.07 0.17 -0.04 3.15 3.36 3i1zE1 PHE 47 HB3 -0.01 -0.12 0.10 -0.04 3.06 2.99 3i1zE1 PHE 47 HD2 0.02 -0.03 -0.03 -0.04 7.28 7.19 3i1zE1 PHE 47 HE2 0.01 -0.04 0.03 -0.04 7.38 7.34 3i1zE1 PHE 47 HZ -0.01 -0.02 0.05 -0.04 7.32 7.29 3i1zE1 GLY 48 H 0.12 0.32 0.16 -0.55 8.43 8.49 3i1zE1 GLY 48 HA2 -0.15 0.07 0.49 -0.51 4.01 3.91 3i1zE1 GLY 48 HA3 -0.05 -0.17 -0.48 -0.51 4.01 2.80 3i1zE1 TYR 49 H 0.18 0.09 0.08 -0.55 8.29 8.08 3i1zE1 TYR 49 HA 0.07 0.17 0.69 -0.75 4.56 4.73 3i1zE1 TYR 49 HB2 0.13 -0.02 0.18 -0.04 3.06 3.32 3i1zE1 TYR 49 HB3 0.06 -0.30 0.29 -0.04 2.98 2.98 3i1zE1 TYR 49 HD2 0.06 -0.09 -0.07 -0.04 7.15 7.01 3i1zE1 TYR 49 HE2 0.04 -0.12 -0.05 -0.04 6.85 6.67 3i1zE1 GLY 50 H 0.33 -0.00 0.12 -0.55 8.43 8.33 3i1zE1 GLY 50 HA2 0.14 -0.08 0.43 -0.51 4.01 4.00 3i1zE1 GLY 50 HA3 0.09 0.22 0.34 -0.51 4.01 4.15 3i1zE1 LYS 51 H 0.12 0.11 0.19 -0.55 8.42 8.28 3i1zE1 LYS 51 HA 0.12 0.16 1.03 -0.75 4.32 4.88 3i1zE1 LYS 51 HB2 0.13 0.11 0.04 -0.04 1.87 2.11 3i1zE1 LYS 51 HB3 0.24 -0.08 -0.02 -0.04 1.79 1.90 3i1zE1 LYS 51 HG2 0.10 -0.09 0.10 -0.04 1.46 1.53 3i1zE1 LYS 51 HG3 0.07 0.03 -0.16 -0.04 1.46 1.36 3i1zE1 LYS 51 HD2 0.08 -0.03 -0.03 -0.04 1.69 1.66 3i1zE1 LYS 51 HD3 0.04 0.00 -0.04 -0.04 1.68 1.65 3i1zE1 LYS 51 HE2 0.09 0.02 -0.13 -0.04 2.99 2.93 3i1zE1 LYS 51 HE3 0.04 0.00 -0.08 -0.04 2.99 2.91 3i1zE1 ALA 52 H 0.12 1.20 0.43 -0.55 8.40 9.60 3i1zE1 ALA 52 HA 0.06 0.08 0.52 -0.75 4.34 4.24 3i1zE1 ALA 52 HB3 0.07 -0.01 -0.17 -0.04 1.41 1.26 3i1zE1 ARG 53 H 0.08 0.13 0.14 -0.55 8.46 8.26 3i1zE1 ARG 53 HA 0.02 0.11 0.57 -0.75 4.34 4.28 3i1zE1 ARG 53 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 3i1zE1 ARG 53 HB3 0.07 -0.04 0.15 -0.04 1.80 1.94 3i1zE1 ARG 53 HG2 0.09 0.00 -0.23 -0.04 1.67 1.49 3i1zE1 ARG 53 HG3 0.02 0.04 0.05 -0.04 1.67 1.74 3i1zE1 ARG 53 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.18 3i1zE1 ARG 53 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 3i1zE1 GLU 54 H 0.18 0.06 0.01 -0.55 8.60 8.31 3i1zE1 GLU 54 HA 0.70 0.26 0.88 -0.75 4.29 5.37 3i1zE1 GLU 54 HB2 0.08 -0.11 0.04 -0.04 2.09 2.06 3i1zE1 GLU 54 HB3 0.06 0.03 0.07 -0.04 1.99 2.10 3i1zE1 GLU 54 HG2 0.18 0.12 -0.07 -0.04 2.34 2.53 3i1zE1 GLU 54 HG3 0.13 -0.08 -0.19 -0.04 2.34 2.16 3i1zE1 VAL 55 H -0.65 0.20 0.09 -0.55 8.24 7.33 3i1zE1 VAL 55 HA -0.30 0.05 0.22 -0.75 4.13 3.34 3i1zE1 VAL 55 HB -0.28 0.05 -0.00 -0.04 2.12 1.85 3i1zE1 VAL 55 HG13 -0.21 0.01 -0.04 -0.04 0.97 0.68 3i1zE1 VAL 55 HG23 -0.97 0.01 0.05 -0.04 0.95 -0.00 3i1zE1 PRO 56 HA -0.05 0.13 0.43 -0.51 4.44 4.44 3i1zE1 PRO 56 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 3i1zE1 PRO 56 HB3 -0.03 0.11 0.06 -0.04 2.02 2.12 3i1zE1 PRO 56 HG2 0.00 -0.08 -0.07 -0.04 2.03 1.84 3i1zE1 PRO 56 HG3 -0.02 0.14 0.02 -0.04 2.03 2.12 3i1zE1 PRO 56 HD2 -0.14 -0.11 -0.06 -0.04 3.68 3.34 3i1zE1 PRO 56 HD3 -0.11 0.20 0.04 -0.04 3.65 3.74 3i1zE1 ALA 57 H 0.01 0.13 -0.06 -0.55 8.40 7.94 3i1zE1 ALA 57 HA 0.01 0.03 0.30 -0.75 4.34 3.92 3i1zE1 ALA 57 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 3i1zE1 ALA 58 H 0.01 0.02 -1.68 -0.55 8.40 6.20 3i1zE1 ALA 58 HA 0.05 0.11 0.45 -0.75 4.34 4.20 3i1zE1 ALA 58 HB3 0.04 0.10 -0.14 -0.04 1.41 1.38 3i1zE1 ILE 59 H -0.04 0.38 0.11 -0.55 8.25 8.14 3i1zE1 ILE 59 HA -0.06 0.06 0.19 -0.75 4.18 3.61 3i1zE1 ILE 59 HB -0.06 -0.06 0.02 -0.04 1.89 1.74 3i1zE1 ILE 59 HG12 -0.04 -0.00 -0.10 -0.04 1.49 1.31 3i1zE1 ILE 59 HG13 -0.03 0.07 -0.61 -0.04 1.21 0.60 3i1zE1 ILE 59 HG23 -0.06 0.04 0.11 -0.04 0.93 0.98 3i1zE1 ILE 59 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 3i1zE1 GLN 60 H -0.02 0.44 -0.67 -0.55 8.47 7.68 3i1zE1 GLN 60 HA -0.01 0.04 0.41 -0.75 4.36 4.04 3i1zE1 GLN 60 HB2 -0.01 0.03 -0.12 -0.04 2.15 2.01 3i1zE1 GLN 60 HB3 -0.00 -0.11 -0.02 -0.04 2.02 1.86 3i1zE1 GLN 60 HG2 -0.00 0.02 -0.32 -0.04 2.40 2.05 3i1zE1 GLN 60 HG3 -0.01 -0.00 -0.09 -0.04 2.39 2.25 3i1zE1 GLN 60 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 3i1zE1 GLN 60 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.59 3i1zE1 LYS 61 H 0.00 0.37 -0.16 -0.55 8.42 8.07 3i1zE1 LYS 61 HA 0.00 -0.08 0.50 -0.75 4.32 3.99 3i1zE1 LYS 61 HB2 0.02 0.22 0.03 -0.04 1.87 2.10 3i1zE1 LYS 61 HB3 0.02 -0.07 0.14 -0.04 1.79 1.83 3i1zE1 LYS 61 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 3i1zE1 LYS 61 HG3 0.01 -0.12 0.05 -0.04 1.46 1.36 3i1zE1 LYS 61 HD2 0.03 0.25 0.09 -0.04 1.69 2.02 3i1zE1 LYS 61 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 3i1zE1 LYS 61 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 3i1zE1 LYS 61 HE3 0.02 -0.08 0.09 -0.04 2.99 2.98 3i1zE1 ALA 62 H -0.01 0.06 -1.46 -0.55 8.40 6.44 3i1zE1 ALA 62 HA -0.01 0.35 0.60 -0.75 4.34 4.53 3i1zE1 ALA 62 HB3 -0.07 0.02 0.06 -0.04 1.41 1.39 3i1zE1 MET 63 H -0.01 0.57 -0.09 -0.55 8.47 8.40 3i1zE1 MET 63 HA -0.01 0.13 0.81 -0.75 4.52 4.70 3i1zE1 MET 63 HB2 -0.01 0.26 0.25 -0.04 2.15 2.62 3i1zE1 MET 63 HB3 -0.01 -0.05 -0.03 -0.04 2.03 1.90 3i1zE1 MET 63 HG2 -0.02 0.19 -0.02 -0.04 2.63 2.74 3i1zE1 MET 63 HG3 -0.01 -0.05 -0.02 -0.04 2.56 2.44 3i1zE1 MET 63 HE3 -0.01 -0.02 -0.14 -0.04 2.10 1.89 3i1zE1 GLU 64 H -0.01 0.23 0.06 -0.55 8.60 8.34 3i1zE1 GLU 64 HA -0.01 0.08 0.42 -0.75 4.29 4.02 3i1zE1 GLU 64 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 3i1zE1 GLU 64 HB3 -0.01 0.03 0.04 -0.04 1.99 2.02 3i1zE1 GLU 64 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 3i1zE1 GLU 64 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 3i1zE1 LYS 65 H -0.01 0.17 -0.60 -0.55 8.42 7.43 3i1zE1 LYS 65 HA -0.05 0.09 0.47 -0.75 4.32 4.08 3i1zE1 LYS 65 HB2 -0.01 0.02 -0.29 -0.04 1.87 1.54 3i1zE1 LYS 65 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.68 3i1zE1 LYS 65 HG2 0.00 0.06 -0.11 -0.04 1.46 1.37 3i1zE1 LYS 65 HG3 0.02 -0.03 -0.14 -0.04 1.46 1.27 3i1zE1 LYS 65 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 3i1zE1 LYS 65 HD3 -0.02 0.00 -0.17 -0.04 1.68 1.46 3i1zE1 LYS 65 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 3i1zE1 LYS 65 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.90 3i1zE1 ALA 66 H -0.03 0.09 -0.80 -0.55 8.40 7.11 3i1zE1 ALA 66 HA -0.06 0.09 -0.18 -0.75 4.34 3.43 3i1zE1 ALA 66 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 3i1zE1 ARG 67 H -0.02 0.35 -0.09 -0.55 8.46 8.15 3i1zE1 ARG 67 HA -0.01 -0.01 0.33 -0.75 4.34 3.89 3i1zE1 ARG 67 HB2 -0.02 0.00 0.08 -0.04 1.90 1.92 3i1zE1 ARG 67 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 3i1zE1 ARG 67 HG2 -0.01 0.22 0.05 -0.04 1.67 1.88 3i1zE1 ARG 67 HG3 -0.01 -0.09 -0.00 -0.04 1.67 1.53 3i1zE1 ARG 67 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3i1zE1 ARG 67 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3i1zE1 ARG 68 H -0.04 0.14 -0.31 -0.55 8.46 7.70 3i1zE1 ARG 68 HA -0.03 0.04 0.42 -0.75 4.34 4.02 3i1zE1 ARG 68 HB2 -0.05 0.07 -0.03 -0.04 1.90 1.85 3i1zE1 ARG 68 HB3 -0.03 -0.10 0.13 -0.04 1.80 1.76 3i1zE1 ARG 68 HG2 -0.03 0.14 0.06 -0.04 1.67 1.80 3i1zE1 ARG 68 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 3i1zE1 ARG 68 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3i1zE1 ARG 68 HD3 -0.02 0.03 -0.09 -0.04 3.22 3.10 3i1zE1 ASN 69 H -0.05 0.05 0.09 -0.55 8.53 8.08 3i1zE1 ASN 69 HA -0.06 -0.06 0.30 -0.75 4.76 4.18 3i1zE1 ASN 69 HB2 -0.16 -0.11 -0.07 -0.04 2.88 2.49 3i1zE1 ASN 69 HB3 -0.25 0.39 0.09 -0.04 2.79 2.98 3i1zE1 ASN 69 HD21 -0.07 -0.09 0.11 -0.04 7.03 6.94 3i1zE1 ASN 69 HD22 -0.13 0.05 0.34 -0.04 7.74 7.96 3i1zE1 MET 70 H -0.03 -0.10 -0.56 -0.55 8.47 7.23 3i1zE1 MET 70 HA -0.00 0.20 0.33 -0.75 4.52 4.29 3i1zE1 MET 70 HB2 -0.02 0.52 0.01 -0.04 2.15 2.63 3i1zE1 MET 70 HB3 -0.01 -0.18 0.04 -0.04 2.03 1.84 3i1zE1 MET 70 HG2 0.00 -0.15 -0.37 -0.04 2.63 2.08 3i1zE1 MET 70 HG3 0.00 0.05 -0.49 -0.04 2.56 2.08 3i1zE1 MET 70 HE3 -0.00 0.02 -0.07 -0.04 2.10 2.00 3i1zE1 ILE 71 H 0.03 0.85 0.42 -0.55 8.25 8.99 3i1zE1 ILE 71 HA 0.01 0.11 0.95 -0.75 4.18 4.49 3i1zE1 ILE 71 HB 0.04 0.03 -0.01 -0.04 1.89 1.91 3i1zE1 ILE 71 HG12 0.02 0.14 -0.03 -0.04 1.49 1.58 3i1zE1 ILE 71 HG13 0.02 -0.05 0.09 -0.04 1.21 1.23 3i1zE1 ILE 71 HG23 0.05 0.03 -0.05 -0.04 0.93 0.91 3i1zE1 ILE 71 HD13 0.04 -0.02 -0.00 -0.04 0.88 0.86 3i1zE1 ASN 72 H 0.01 0.12 0.13 -0.55 8.53 8.24 3i1zE1 ASN 72 HA 0.01 -0.01 0.27 -0.75 4.76 4.26 3i1zE1 ASN 72 HB2 0.01 -0.00 0.10 -0.04 2.88 2.94 3i1zE1 ASN 72 HB3 0.00 0.05 -0.08 -0.04 2.79 2.73 3i1zE1 ASN 72 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 3i1zE1 ASN 72 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 3i1zE1 VAL 73 H -0.00 0.13 -0.06 -0.55 8.24 7.76 3i1zE1 VAL 73 HA -0.01 0.19 0.73 -0.75 4.13 4.29 3i1zE1 VAL 73 HB -0.02 -0.03 0.29 -0.04 2.12 2.32 3i1zE1 VAL 73 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 3i1zE1 VAL 73 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 3i1zE1 ALA 74 H -0.01 0.35 0.12 -0.55 8.40 8.32 3i1zE1 ALA 74 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 3i1zE1 ALA 74 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.30 3i1zE1 LEU 75 H -0.01 0.21 0.29 -0.55 8.37 8.31 3i1zE1 LEU 75 HA -0.04 0.18 0.55 -0.75 4.35 4.28 3i1zE1 LEU 75 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 3i1zE1 LEU 75 HB3 -0.01 -0.10 -0.14 -0.04 1.64 1.34 3i1zE1 LEU 75 HG -0.02 0.08 -0.26 -0.04 1.64 1.40 3i1zE1 LEU 75 HD13 -0.00 0.07 -0.20 -0.04 0.93 0.75 3i1zE1 LEU 75 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 3i1zE1 ASN 76 H -0.03 0.36 0.12 -0.55 8.53 8.44 3i1zE1 ASN 76 HA -0.01 0.09 0.67 -0.75 4.76 4.76 3i1zE1 ASN 76 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.84 3i1zE1 ASN 76 HB3 -0.02 -0.03 0.15 -0.04 2.79 2.84 3i1zE1 ASN 76 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 3i1zE1 ASN 76 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 3i1zE1 ASN 77 H -0.00 0.20 -0.01 -0.55 8.53 8.18 3i1zE1 ASN 77 HA 0.00 0.03 0.38 -0.75 4.76 4.42 3i1zE1 ASN 77 HB2 -0.00 -0.04 -0.10 -0.04 2.88 2.70 3i1zE1 ASN 77 HB3 -0.00 0.03 0.45 -0.04 2.79 3.23 3i1zE1 ASN 77 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3i1zE1 ASN 77 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 3i1zE1 GLY 78 H -0.01 0.23 -0.20 -0.55 8.43 7.91 3i1zE1 GLY 78 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 3i1zE1 GLY 78 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 3i1zE1 THR 79 H -0.02 0.21 0.05 -0.55 8.28 7.98 3i1zE1 THR 79 HA -0.04 -0.01 0.35 -0.75 4.39 3.94 3i1zE1 THR 79 HB -0.00 0.22 0.08 -0.04 4.32 4.57 3i1zE1 THR 79 HG23 -0.02 -0.02 -0.46 -0.04 1.22 0.68 3i1zE1 LEU 80 H -0.07 0.13 0.03 -0.55 8.37 7.91 3i1zE1 LEU 80 HA -0.14 0.12 0.73 -0.75 4.35 4.31 3i1zE1 LEU 80 HB2 -0.11 -0.01 -0.05 -0.04 1.64 1.44 3i1zE1 LEU 80 HB3 -0.20 0.26 -0.09 -0.04 1.64 1.58 3i1zE1 LEU 80 HG -0.14 0.02 0.01 -0.04 1.64 1.49 3i1zE1 LEU 80 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.66 3i1zE1 LEU 80 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 3i1zE1 GLN 81 H -0.13 0.17 0.16 -0.55 8.47 8.12 3i1zE1 GLN 81 HA -0.03 0.07 0.53 -0.75 4.36 4.19 3i1zE1 GLN 81 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 3i1zE1 GLN 81 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 3i1zE1 GLN 81 HG2 -0.01 -0.08 0.11 -0.04 2.40 2.38 3i1zE1 GLN 81 HG3 -0.04 0.05 0.19 -0.04 2.39 2.54 3i1zE1 GLN 81 HE21 -0.16 0.25 0.16 -0.04 6.97 7.17 3i1zE1 GLN 81 HE22 -0.09 -0.12 0.24 -0.04 7.69 7.68 3i1zE1 HIS 82 H -0.25 0.08 0.05 -0.55 8.41 7.75 3i1zE1 HIS 82 HA 0.00 0.18 0.75 -0.75 4.63 4.81 3i1zE1 HIS 82 HB2 0.02 0.09 0.05 -0.04 3.26 3.37 3i1zE1 HIS 82 HB3 0.01 -0.06 0.03 -0.04 3.20 3.14 3i1zE1 HIS 82 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 3i1zE1 HIS 82 HE1 0.00 -0.04 -0.11 -0.04 7.75 7.55 3i1zE1 PRO 83 HA -0.08 0.00 0.34 -0.51 4.44 4.19 3i1zE1 PRO 83 HB2 0.06 0.14 0.02 -0.04 2.28 2.46 3i1zE1 PRO 83 HB3 -0.02 -0.07 0.22 -0.04 2.02 2.11 3i1zE1 PRO 83 HG2 0.15 0.01 0.15 -0.04 2.03 2.30 3i1zE1 PRO 83 HG3 0.13 0.01 0.14 -0.04 2.03 2.27 3i1zE1 PRO 83 HD2 0.13 0.05 0.27 -0.04 3.68 4.09 3i1zE1 PRO 83 HD3 0.06 0.13 0.22 -0.04 3.65 4.02 3i1zE1 VAL 84 H -0.11 0.11 0.13 -0.55 8.24 7.81 3i1zE1 VAL 84 HA 0.15 0.14 0.86 -0.75 4.13 4.54 3i1zE1 VAL 84 HB 0.10 -0.03 -0.04 -0.04 2.12 2.11 3i1zE1 VAL 84 HG13 -0.08 -0.02 0.14 -0.04 0.97 0.97 3i1zE1 VAL 84 HG23 0.06 -0.05 -0.26 -0.04 0.95 0.66 3i1zE1 LYS 85 H 0.11 0.18 0.18 -0.55 8.42 8.33 3i1zE1 LYS 85 HA 0.17 0.10 0.97 -0.75 4.32 4.80 3i1zE1 LYS 85 HB2 0.40 -0.00 -0.02 -0.04 1.87 2.21 3i1zE1 LYS 85 HB3 0.16 -0.03 0.04 -0.04 1.79 1.92 3i1zE1 LYS 85 HG2 0.18 0.03 0.04 -0.04 1.46 1.67 3i1zE1 LYS 85 HG3 0.46 0.07 0.23 -0.04 1.46 2.18 3i1zE1 LYS 85 HD2 0.08 0.02 0.01 -0.04 1.69 1.75 3i1zE1 LYS 85 HD3 0.10 -0.02 0.00 -0.04 1.68 1.72 3i1zE1 LYS 85 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 3i1zE1 LYS 85 HE3 0.08 -0.01 -0.07 -0.04 2.99 2.95 3i1zE1 GLY 86 H 0.12 0.54 0.08 -0.55 8.43 8.62 3i1zE1 GLY 86 HA2 0.06 0.06 0.56 -0.51 4.01 4.18 3i1zE1 GLY 86 HA3 0.05 0.13 0.25 -0.51 4.01 3.93 3i1zE1 VAL 87 H 0.06 0.25 0.20 -0.55 8.24 8.20 3i1zE1 VAL 87 HA 0.06 0.08 0.90 -0.75 4.13 4.43 3i1zE1 VAL 87 HB 0.04 0.12 0.11 -0.04 2.12 2.35 3i1zE1 VAL 87 HG13 0.07 -0.05 -0.13 -0.04 0.97 0.82 3i1zE1 VAL 87 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.90 3i1zE1 HIS 88 H 0.09 0.46 0.17 -0.55 8.41 8.58 3i1zE1 HIS 88 HA 0.00 0.09 0.67 -0.75 4.63 4.63 3i1zE1 HIS 88 HB2 -0.02 0.03 -0.35 -0.04 3.26 2.88 3i1zE1 HIS 88 HB3 -0.03 0.03 0.04 -0.04 3.20 3.20 3i1zE1 HIS 88 HD2 -0.00 0.06 0.03 -0.04 6.97 7.02 3i1zE1 HIS 88 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 3i1zE1 THR 89 H -0.22 0.19 0.12 -0.55 8.28 7.83 3i1zE1 THR 89 HA -0.05 0.07 0.36 -0.75 4.39 4.02 3i1zE1 THR 89 HB 0.09 0.04 0.37 -0.04 4.32 4.78 3i1zE1 THR 89 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 3i1zE1 GLY 90 H 0.04 0.13 0.21 -0.55 8.43 8.26 3i1zE1 GLY 90 HA2 0.02 0.18 0.66 -0.51 4.01 4.36 3i1zE1 GLY 90 HA3 0.03 -0.04 0.42 -0.51 4.01 3.90 3i1zE1 SER 91 H 0.05 0.30 -0.73 -0.55 8.46 7.53 3i1zE1 SER 91 HA 0.04 0.19 0.88 -0.75 4.49 4.84 3i1zE1 SER 91 HB2 0.07 0.02 0.12 -0.04 3.95 4.12 3i1zE1 SER 91 HB3 0.02 -0.05 -0.11 -0.04 3.93 3.75 3i1zE1 ARG 92 H 0.06 0.73 0.26 -0.55 8.46 8.95 3i1zE1 ARG 92 HA 0.08 0.16 0.95 -0.75 4.34 4.78 3i1zE1 ARG 92 HB2 0.22 -0.09 0.09 -0.04 1.90 2.08 3i1zE1 ARG 92 HB3 0.17 0.03 0.13 -0.04 1.80 2.10 3i1zE1 ARG 92 HG2 0.07 -0.04 -0.29 -0.04 1.67 1.37 3i1zE1 ARG 92 HG3 0.09 -0.06 -0.15 -0.04 1.67 1.51 3i1zE1 ARG 92 HD2 0.06 0.11 -0.21 -0.04 3.22 3.13 3i1zE1 ARG 92 HD3 0.04 -0.03 -0.18 -0.04 3.22 3.01 3i1zE1 VAL 93 H 0.04 0.02 -0.09 -0.55 8.24 7.66 3i1zE1 VAL 93 HA -0.08 -0.13 0.36 -0.75 4.13 3.53 3i1zE1 VAL 93 HB 0.01 0.14 -0.09 -0.04 2.12 2.14 3i1zE1 VAL 93 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 3i1zE1 VAL 93 HG23 -0.03 -0.04 0.03 -0.04 0.95 0.87 3i1zE1 PHE 94 H -0.06 0.09 0.13 -0.55 8.34 7.95 3i1zE1 PHE 94 HA -0.01 0.03 0.47 -0.75 4.62 4.36 3i1zE1 PHE 94 HB2 0.09 0.09 0.40 -0.04 3.15 3.68 3i1zE1 PHE 94 HB3 0.03 0.02 0.03 -0.04 3.06 3.11 3i1zE1 PHE 94 HD2 0.06 -0.08 -0.06 -0.04 7.28 7.16 3i1zE1 PHE 94 HE2 0.07 -0.11 -0.14 -0.04 7.38 7.16 3i1zE1 PHE 94 HZ 0.05 -0.13 -0.02 -0.04 7.32 7.19 3i1zE1 MET 95 H -0.65 0.65 0.32 -0.55 8.47 8.25 3i1zE1 MET 95 HA -0.42 0.12 1.10 -0.75 4.52 4.57 3i1zE1 MET 95 HB2 -0.24 0.03 0.19 -0.04 2.15 2.09 3i1zE1 MET 95 HB3 -0.21 -0.01 0.12 -0.04 2.03 1.89 3i1zE1 MET 95 HG2 -0.25 0.35 0.27 -0.04 2.63 2.96 3i1zE1 MET 95 HG3 -0.17 -0.05 0.11 -0.04 2.56 2.41 3i1zE1 MET 95 HE3 -0.10 -0.01 -0.05 -0.04 2.10 1.90 3i1zE1 GLN 96 H -0.22 0.62 0.37 -0.55 8.47 8.70 3i1zE1 GLN 96 HA -0.14 0.10 0.80 -0.75 4.36 4.37 3i1zE1 GLN 96 HB2 -0.01 -0.06 -0.44 -0.04 2.15 1.59 3i1zE1 GLN 96 HB3 0.03 -0.02 -0.13 -0.04 2.02 1.85 3i1zE1 GLN 96 HG2 0.27 0.12 -0.27 -0.04 2.40 2.48 3i1zE1 GLN 96 HG3 0.24 -0.07 -0.12 -0.04 2.39 2.40 3i1zE1 GLN 96 HE21 0.28 -0.05 0.07 -0.04 6.97 7.23 3i1zE1 GLN 96 HE22 1.06 0.09 0.05 -0.04 7.69 8.84 3i1zE1 PRO 97 HA -0.04 0.14 0.29 -0.51 4.44 4.32 3i1zE1 PRO 97 HB2 0.01 -0.32 0.32 -0.04 2.28 2.25 3i1zE1 PRO 97 HB3 0.01 0.20 0.08 -0.04 2.02 2.27 3i1zE1 PRO 97 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 3i1zE1 PRO 97 HG3 0.05 0.04 0.15 -0.04 2.03 2.23 3i1zE1 PRO 97 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 3i1zE1 PRO 97 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 3i1zE1 ALA 98 H 0.01 0.09 0.14 -0.55 8.40 8.09 3i1zE1 ALA 98 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 3i1zE1 ALA 98 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 3i1zE1 SER 99 H 0.01 0.01 0.11 -0.55 8.46 8.04 3i1zE1 SER 99 HA 0.00 0.15 0.61 -0.75 4.49 4.50 3i1zE1 SER 99 HB2 0.01 -0.04 0.18 -0.04 3.95 4.05 3i1zE1 SER 99 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 3i1zE1 GLU 100 H 0.01 0.12 0.18 -0.55 8.60 8.36 3i1zE1 GLU 100 HA 0.01 0.33 0.76 -0.75 4.29 4.64 3i1zE1 GLU 100 HB2 0.02 -0.06 -0.05 -0.04 2.09 1.95 3i1zE1 GLU 100 HB3 0.02 -0.10 0.17 -0.04 1.99 2.04 3i1zE1 GLU 100 HG2 0.02 0.13 0.07 -0.04 2.34 2.53 3i1zE1 GLU 100 HG3 0.01 -0.07 0.22 -0.04 2.34 2.46 3i1zE1 GLY 101 H 0.01 0.06 0.25 -0.55 8.43 8.21 3i1zE1 GLY 101 HA2 0.01 0.20 0.84 -0.51 4.01 4.55 3i1zE1 GLY 101 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 3i1zE1 THR 102 H 0.01 -0.16 0.17 -0.55 8.28 7.75 3i1zE1 THR 102 HA 0.01 0.24 0.82 -0.75 4.39 4.70 3i1zE1 THR 102 HB 0.01 -0.09 0.04 -0.04 4.32 4.24 3i1zE1 THR 102 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 3i1zE1 GLY 103 H 0.01 -0.16 0.03 -0.55 8.43 7.77 3i1zE1 GLY 103 HA2 0.03 -0.06 0.28 -0.51 4.01 3.75 3i1zE1 GLY 103 HA3 0.02 0.28 0.71 -0.51 4.01 4.51 3i1zE1 ILE 104 H 0.03 0.02 0.03 -0.55 8.25 7.78 3i1zE1 ILE 104 HA -0.02 0.05 0.31 -0.75 4.18 3.76 3i1zE1 ILE 104 HB -0.00 -0.04 0.08 -0.04 1.89 1.88 3i1zE1 ILE 104 HG12 -0.03 0.05 0.04 -0.04 1.49 1.50 3i1zE1 ILE 104 HG13 -0.09 -0.01 -0.03 -0.04 1.21 1.04 3i1zE1 ILE 104 HG23 0.10 0.00 -0.19 -0.04 0.93 0.80 3i1zE1 ILE 104 HD13 -0.08 -0.04 0.05 -0.04 0.88 0.77 3i1zE1 ILE 105 H -0.01 0.16 -0.08 -0.55 8.25 7.77 3i1zE1 ILE 105 HA -0.00 0.15 0.58 -0.75 4.18 4.15 3i1zE1 ILE 105 HB 0.00 0.01 0.02 -0.04 1.89 1.88 3i1zE1 ILE 105 HG12 -0.00 0.06 0.18 -0.04 1.49 1.68 3i1zE1 ILE 105 HG13 -0.01 0.07 0.21 -0.04 1.21 1.44 3i1zE1 ILE 105 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.84 3i1zE1 ILE 105 HD13 0.01 -0.03 0.05 -0.04 0.88 0.87 3i1zE1 ALA 106 H -0.01 0.36 0.27 -0.55 8.40 8.48 3i1zE1 ALA 106 HA -0.02 -0.01 0.42 -0.75 4.34 3.98 3i1zE1 ALA 106 HB3 -0.04 -0.00 -0.13 -0.04 1.41 1.20 3i1zE1 GLY 107 H -0.02 0.07 -0.05 -0.55 8.43 7.87 3i1zE1 GLY 107 HA2 -0.01 0.17 0.63 -0.51 4.01 4.29 3i1zE1 GLY 107 HA3 -0.01 -0.08 0.32 -0.51 4.01 3.73 3i1zE1 GLY 108 H -0.01 0.06 0.08 -0.55 8.43 8.01 3i1zE1 GLY 108 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 3i1zE1 GLY 108 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.78 3i1zE1 ALA 109 H -0.02 0.11 0.19 -0.55 8.40 8.14 3i1zE1 ALA 109 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 3i1zE1 ALA 109 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 3i1zE1 MET 110 H -0.05 0.12 0.12 -0.55 8.47 8.11 3i1zE1 MET 110 HA -0.06 -0.11 0.26 -0.75 4.52 3.85 3i1zE1 MET 110 HB2 -0.06 0.10 -0.00 -0.04 2.15 2.15 3i1zE1 MET 110 HB3 -0.07 0.03 0.10 -0.04 2.03 2.04 3i1zE1 MET 110 HG2 -0.06 -0.13 0.02 -0.04 2.63 2.41 3i1zE1 MET 110 HG3 -0.06 0.12 -0.12 -0.04 2.56 2.46 3i1zE1 MET 110 HE3 -0.09 -0.00 -0.04 -0.04 2.10 1.92 3i1zE1 ARG 111 H -0.04 -0.82 -0.76 -0.55 8.46 6.29 3i1zE1 ARG 111 HA -0.06 0.09 0.44 -0.75 4.34 4.06 3i1zE1 ARG 111 HB2 -0.03 0.07 -0.09 -0.04 1.90 1.81 3i1zE1 ARG 111 HB3 -0.02 0.23 -0.09 -0.04 1.80 1.88 3i1zE1 ARG 111 HG2 -0.01 -0.11 0.04 -0.04 1.67 1.54 3i1zE1 ARG 111 HG3 -0.01 0.11 0.11 -0.04 1.67 1.84 3i1zE1 ARG 111 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 3i1zE1 ARG 111 HD3 -0.01 0.15 0.01 -0.04 3.22 3.33 3i1zE1 ALA 112 H -0.03 -0.51 -0.10 -0.55 8.40 7.20 3i1zE1 ALA 112 HA -0.01 0.31 0.79 -0.75 4.34 4.68 3i1zE1 ALA 112 HB3 -0.02 0.04 0.02 -0.04 1.41 1.42 3i1zE1 VAL 113 H -0.03 -0.04 0.03 -0.55 8.24 7.65 3i1zE1 VAL 113 HA -0.01 0.24 0.32 -0.75 4.13 3.93 3i1zE1 VAL 113 HB -0.01 0.11 -0.02 -0.04 2.12 2.15 3i1zE1 VAL 113 HG13 -0.04 -0.03 0.02 -0.04 0.97 0.88 3i1zE1 VAL 113 HG23 -0.06 -0.03 -0.30 -0.04 0.95 0.52 3i1zE1 LEU 114 H -0.07 -0.11 -0.56 -0.55 8.37 7.09 3i1zE1 LEU 114 HA -0.11 0.13 0.44 -0.75 4.35 4.05 3i1zE1 LEU 114 HB2 -0.10 -0.11 -0.30 -0.04 1.64 1.09 3i1zE1 LEU 114 HB3 -0.18 0.22 -0.19 -0.04 1.64 1.45 3i1zE1 LEU 114 HG -0.12 0.01 -0.10 -0.04 1.64 1.39 3i1zE1 LEU 114 HD13 -0.08 -0.04 -0.21 -0.04 0.93 0.56 3i1zE1 LEU 114 HD23 -0.10 0.09 -0.11 -0.04 0.89 0.73 3i1zE1 GLU 115 H -0.11 0.06 -0.44 -0.55 8.60 7.56 3i1zE1 GLU 115 HA -0.60 0.12 0.25 -0.75 4.29 3.30 3i1zE1 GLU 115 HB2 0.01 0.07 0.11 -0.04 2.09 2.23 3i1zE1 GLU 115 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 3i1zE1 GLU 115 HG2 0.58 -0.01 0.01 -0.04 2.34 2.88 3i1zE1 GLU 115 HG3 0.16 -0.01 0.00 -0.04 2.34 2.45 3i1zE1 VAL 116 H -0.03 0.28 -0.64 -0.55 8.24 7.30 3i1zE1 VAL 116 HA 0.04 0.15 0.56 -0.75 4.13 4.13 3i1zE1 VAL 116 HB 0.01 0.18 0.00 -0.04 2.12 2.27 3i1zE1 VAL 116 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 3i1zE1 VAL 116 HG23 -0.00 -0.05 -0.20 -0.04 0.95 0.66 3i1zE1 ALA 117 H -0.05 0.26 -0.40 -0.55 8.40 7.67 3i1zE1 ALA 117 HA -0.01 0.01 0.24 -0.75 4.34 3.83 3i1zE1 ALA 117 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 3i1zE1 GLY 118 H -0.00 0.19 -1.17 -0.55 8.43 6.91 3i1zE1 GLY 118 HA2 0.19 0.10 0.16 -0.51 4.01 3.95 3i1zE1 GLY 118 HA3 0.06 0.19 0.29 -0.51 4.01 4.04 3i1zE1 VAL 119 H -0.10 0.07 -0.78 -0.55 8.24 6.88 3i1zE1 VAL 119 HA -0.03 0.08 0.33 -0.75 4.13 3.75 3i1zE1 VAL 119 HB -0.10 -0.10 -0.08 -0.04 2.12 1.79 3i1zE1 VAL 119 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.62 3i1zE1 VAL 119 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.71 3i1zE1 HIS 120 H 0.05 0.43 0.21 -0.55 8.41 8.55 3i1zE1 HIS 120 HA -0.02 0.05 0.86 -0.75 4.63 4.77 3i1zE1 HIS 120 HB2 -0.02 0.12 0.11 -0.04 3.26 3.44 3i1zE1 HIS 120 HB3 -0.01 -0.08 0.01 -0.04 3.20 3.07 3i1zE1 HIS 120 HD2 -0.01 -0.06 -0.08 -0.04 6.97 6.78 3i1zE1 HIS 120 HE1 -0.01 0.34 0.03 -0.04 7.75 8.06 3i1zE1 ASN 121 H -0.01 0.10 0.13 -0.55 8.53 8.21 3i1zE1 ASN 121 HA 0.02 -0.22 0.30 -0.75 4.76 4.12 3i1zE1 ASN 121 HB2 0.01 -0.18 0.03 -0.04 2.88 2.70 3i1zE1 ASN 121 HB3 0.03 0.16 0.55 -0.04 2.79 3.49 3i1zE1 ASN 121 HD21 0.00 -0.06 -0.17 -0.04 7.03 6.76 3i1zE1 ASN 121 HD22 0.01 -0.11 0.02 -0.04 7.74 7.62 3i1zE1 VAL 122 H -0.03 -0.10 0.13 -0.55 8.24 7.69 3i1zE1 VAL 122 HA -0.02 0.47 0.41 -0.75 4.13 4.24 3i1zE1 VAL 122 HB -0.07 1.19 0.63 -0.04 2.12 3.83 3i1zE1 VAL 122 HG13 -0.05 -0.08 0.06 -0.04 0.97 0.86 3i1zE1 VAL 122 HG23 -0.08 -0.09 0.02 -0.04 0.95 0.75 3i1zE1 LEU 123 H -0.02 0.28 0.17 -0.55 8.37 8.26 3i1zE1 LEU 123 HA -0.01 0.14 0.90 -0.75 4.35 4.62 3i1zE1 LEU 123 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 3i1zE1 LEU 123 HB3 0.02 -0.09 0.20 -0.04 1.64 1.73 3i1zE1 LEU 123 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 3i1zE1 LEU 123 HD13 0.01 0.03 -0.02 -0.04 0.93 0.92 3i1zE1 LEU 123 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 3i1zE1 ALA 124 H 0.02 0.22 0.23 -0.55 8.40 8.31 3i1zE1 ALA 124 HA 0.03 0.01 0.31 -0.75 4.34 3.93 3i1zE1 ALA 124 HB3 -0.12 0.10 0.26 -0.04 1.41 1.61 3i1zE1 LYS 125 H 0.10 0.43 0.20 -0.55 8.42 8.60 3i1zE1 LYS 125 HA -0.06 -0.03 0.22 -0.75 4.32 3.70 3i1zE1 LYS 125 HB2 0.08 0.13 0.16 -0.04 1.87 2.19 3i1zE1 LYS 125 HB3 0.18 -0.02 0.04 -0.04 1.79 1.95 3i1zE1 LYS 125 HG2 0.06 0.11 -0.03 -0.04 1.46 1.56 3i1zE1 LYS 125 HG3 -0.01 -0.08 0.15 -0.04 1.46 1.48 3i1zE1 LYS 125 HD2 0.05 0.03 0.06 -0.04 1.69 1.80 3i1zE1 LYS 125 HD3 0.10 -0.03 0.01 -0.04 1.68 1.72 3i1zE1 LYS 125 HE2 0.03 -0.03 0.03 -0.04 2.99 2.97 3i1zE1 LYS 125 HE3 0.04 -0.03 0.01 -0.04 2.99 2.98 3i1zE1 ALA 126 H -0.17 0.08 0.13 -0.55 8.40 7.89 3i1zE1 ALA 126 HA -0.59 0.19 0.62 -0.75 4.34 3.80 3i1zE1 ALA 126 HB3 -0.13 -0.01 0.01 -0.04 1.41 1.24 3i1zE1 TYR 127 H -0.18 0.26 -0.04 -0.55 8.29 7.78 3i1zE1 TYR 127 HA 0.02 0.17 0.89 -0.75 4.56 4.88 3i1zE1 TYR 127 HB2 0.02 0.03 0.02 -0.04 3.06 3.08 3i1zE1 TYR 127 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 3i1zE1 TYR 127 HD2 0.02 0.08 -0.10 -0.04 7.15 7.11 3i1zE1 TYR 127 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 3i1zE1 GLY 128 H 0.12 0.16 0.14 -0.55 8.43 8.31 3i1zE1 GLY 128 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 3i1zE1 GLY 128 HA3 0.07 0.17 0.65 -0.51 4.01 4.39 3i1zE1 SER 129 H 0.04 1.21 0.44 -0.55 8.46 9.60 3i1zE1 SER 129 HA 0.03 -0.01 0.65 -0.75 4.49 4.40 3i1zE1 SER 129 HB2 0.03 0.00 0.17 -0.04 3.95 4.10 3i1zE1 SER 129 HB3 0.03 -0.04 -0.00 -0.04 3.93 3.88 3i1zE1 THR 130 H 0.02 0.22 0.17 -0.55 8.28 8.14 3i1zE1 THR 130 HA 0.00 0.07 0.15 -0.75 4.39 3.86 3i1zE1 THR 130 HB 0.01 0.07 0.02 -0.04 4.32 4.38 3i1zE1 THR 130 HG23 0.02 -0.00 0.03 -0.04 1.22 1.22 3i1zE1 ASN 131 H 0.02 -0.01 -0.34 -0.55 8.53 7.65 3i1zE1 ASN 131 HA 0.02 0.07 0.26 -0.75 4.76 4.35 3i1zE1 ASN 131 HB2 0.02 0.04 0.02 -0.04 2.88 2.92 3i1zE1 ASN 131 HB3 0.02 0.02 -0.10 -0.04 2.79 2.69 3i1zE1 ASN 131 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.96 3i1zE1 ASN 131 HD22 0.03 0.05 -0.02 -0.04 7.74 7.76 3i1zE1 PRO 132 HA -0.01 0.09 0.40 -0.51 4.44 4.42 3i1zE1 PRO 132 HB2 0.05 0.06 0.08 -0.04 2.28 2.43 3i1zE1 PRO 132 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 3i1zE1 PRO 132 HG2 0.05 -0.04 0.04 -0.04 2.03 2.04 3i1zE1 PRO 132 HG3 0.04 0.11 0.02 -0.04 2.03 2.16 3i1zE1 PRO 132 HD2 0.02 0.05 0.16 -0.04 3.68 3.88 3i1zE1 PRO 132 HD3 0.02 0.18 0.08 -0.04 3.65 3.89 3i1zE1 ILE 133 H 0.06 0.14 -0.09 -0.55 8.25 7.80 3i1zE1 ILE 133 HA 0.02 0.09 0.05 -0.75 4.18 3.59 3i1zE1 ILE 133 HB 0.01 0.01 -0.10 -0.04 1.89 1.77 3i1zE1 ILE 133 HG12 0.16 0.05 -0.02 -0.04 1.49 1.63 3i1zE1 ILE 133 HG13 0.26 -0.02 0.01 -0.04 1.21 1.42 3i1zE1 ILE 133 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 3i1zE1 ILE 133 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.83 3i1zE1 ASN 134 H -0.02 0.20 -0.83 -0.55 8.53 7.34 3i1zE1 ASN 134 HA -0.17 0.15 0.82 -0.75 4.76 4.81 3i1zE1 ASN 134 HB2 0.03 0.13 -0.04 -0.04 2.88 2.96 3i1zE1 ASN 134 HB3 0.11 0.28 0.04 -0.04 2.79 3.18 3i1zE1 ASN 134 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.95 3i1zE1 ASN 134 HD22 0.04 0.03 -0.06 -0.04 7.74 7.71 3i1zE1 VAL 135 H -0.03 0.59 0.16 -0.55 8.24 8.41 3i1zE1 VAL 135 HA -0.04 -0.02 0.36 -0.75 4.13 3.67 3i1zE1 VAL 135 HB -0.02 0.29 0.08 -0.04 2.12 2.43 3i1zE1 VAL 135 HG13 -0.04 0.01 0.07 -0.04 0.97 0.97 3i1zE1 VAL 135 HG23 -0.05 -0.05 -0.06 -0.04 0.95 0.75 3i1zE1 VAL 136 H -0.10 0.58 -0.14 -0.55 8.24 8.03 3i1zE1 VAL 136 HA -0.12 0.04 0.83 -0.75 4.13 4.12 3i1zE1 VAL 136 HB -0.08 -0.12 0.07 -0.04 2.12 1.95 3i1zE1 VAL 136 HG13 -0.08 0.05 -0.00 -0.04 0.97 0.89 3i1zE1 VAL 136 HG23 -0.12 0.00 0.03 -0.04 0.95 0.82 3i1zE1 ARG 137 H -0.18 -0.28 -0.19 -0.55 8.46 7.26 3i1zE1 ARG 137 HA -0.50 0.05 0.34 -0.75 4.34 3.48 3i1zE1 ARG 137 HB2 -0.51 0.24 -0.20 -0.04 1.90 1.39 3i1zE1 ARG 137 HB3 -0.57 0.07 -0.09 -0.04 1.80 1.17 3i1zE1 ARG 137 HG2 -0.57 -0.05 0.08 -0.04 1.67 1.09 3i1zE1 ARG 137 HG3 -0.73 -0.04 0.16 -0.04 1.67 1.02 3i1zE1 ARG 137 HD2 -0.39 0.02 0.08 -0.04 3.22 2.89 3i1zE1 ARG 137 HD3 -0.52 0.06 0.07 -0.04 3.22 2.80 3i1zE1 ALA 138 H -0.12 0.08 0.03 -0.55 8.40 7.84 3i1zE1 ALA 138 HA 0.01 0.21 0.65 -0.75 4.34 4.45 3i1zE1 ALA 138 HB3 0.04 0.04 -0.27 -0.04 1.41 1.17 3i1zE1 THR 139 H -0.10 -0.12 0.02 -0.55 8.28 7.53 3i1zE1 THR 139 HA -0.05 0.31 0.68 -0.75 4.39 4.58 3i1zE1 THR 139 HB -0.07 0.07 -0.14 -0.04 4.32 4.14 3i1zE1 THR 139 HG23 -0.08 0.04 -0.00 -0.04 1.22 1.14 3i1zE1 ILE 140 H -0.10 -0.01 -0.21 -0.55 8.25 7.39 3i1zE1 ILE 140 HA -0.01 0.21 0.41 -0.75 4.18 4.04 3i1zE1 ILE 140 HB -0.08 -0.05 0.01 -0.04 1.89 1.73 3i1zE1 ILE 140 HG12 0.16 0.09 -0.06 -0.04 1.49 1.64 3i1zE1 ILE 140 HG13 0.03 0.08 -0.08 -0.04 1.21 1.19 3i1zE1 ILE 140 HG23 0.14 0.05 -0.19 -0.04 0.93 0.89 3i1zE1 ILE 140 HD13 -0.13 -0.03 -0.17 -0.04 0.88 0.51 3i1zE1 ASP 141 H -0.02 0.27 -0.29 -0.55 8.40 7.80 3i1zE1 ASP 141 HA 0.05 0.10 0.53 -0.75 4.63 4.55 3i1zE1 ASP 141 HB2 0.05 0.16 0.20 -0.04 2.71 3.08 3i1zE1 ASP 141 HB3 0.05 -0.01 0.06 -0.04 2.70 2.76 3i1zE1 GLY 142 H -0.01 -0.20 -1.62 -0.55 8.43 6.06 3i1zE1 GLY 142 HA2 0.03 0.18 0.62 -0.51 4.01 4.32 3i1zE1 GLY 142 HA3 0.00 0.22 0.15 -0.51 4.01 3.87 3i1zE1 LEU 143 H 0.01 -0.08 -0.47 -0.55 8.37 7.29 3i1zE1 LEU 143 HA -0.01 0.07 0.43 -0.75 4.35 4.08 3i1zE1 LEU 143 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 3i1zE1 LEU 143 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.60 3i1zE1 LEU 143 HG -0.04 0.48 -0.25 -0.04 1.64 1.79 3i1zE1 LEU 143 HD13 -0.05 -0.05 -0.12 -0.04 0.93 0.67 3i1zE1 LEU 143 HD23 -0.07 0.06 0.16 -0.04 0.89 0.99 3i1zE1 GLU 144 H 0.02 -0.00 0.05 -0.55 8.60 8.12 3i1zE1 GLU 144 HA 0.02 0.22 0.68 -0.75 4.29 4.46 3i1zE1 GLU 144 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 3i1zE1 GLU 144 HB3 0.04 -0.04 0.16 -0.04 1.99 2.11 3i1zE1 GLU 144 HG2 0.03 0.03 0.09 -0.04 2.34 2.45 3i1zE1 GLU 144 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 3i1zE1 ASN 145 H 0.04 0.03 -0.17 -0.55 8.53 7.89 3i1zE1 ASN 145 HA 0.04 0.13 0.54 -0.75 4.76 4.71 3i1zE1 ASN 145 HB2 0.04 -0.02 0.09 -0.04 2.88 2.94 3i1zE1 ASN 145 HB3 0.04 0.06 0.10 -0.04 2.79 2.95 3i1zE1 ASN 145 HD21 0.05 0.04 -0.06 -0.04 7.03 7.02 3i1zE1 ASN 145 HD22 0.04 0.31 0.20 -0.04 7.74 8.24 3i1zE1 MET 146 H 0.05 -0.00 -0.58 -0.55 8.47 7.39 3i1zE1 MET 146 HA 0.26 -0.02 0.37 -0.75 4.52 4.38 3i1zE1 MET 146 HB2 0.03 -0.04 -0.00 -0.04 2.15 2.09 3i1zE1 MET 146 HB3 -0.00 0.13 0.08 -0.04 2.03 2.19 3i1zE1 MET 146 HG2 -0.07 0.09 -0.17 -0.04 2.63 2.44 3i1zE1 MET 146 HG3 -0.32 -0.05 0.02 -0.04 2.56 2.17 3i1zE1 MET 146 HE3 -0.35 0.10 0.00 -0.04 2.10 1.82 3i1zE1 ASN 147 H 0.27 0.07 0.18 -0.55 8.53 8.50 3i1zE1 ASN 147 HA 0.06 0.20 0.80 -0.75 4.76 5.07 3i1zE1 ASN 147 HB2 0.05 -0.03 0.02 -0.04 2.88 2.87 3i1zE1 ASN 147 HB3 0.04 0.06 0.04 -0.04 2.79 2.90 3i1zE1 ASN 147 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.95 3i1zE1 ASN 147 HD22 0.01 0.05 0.03 -0.04 7.74 7.80 3i1zE1 SER 148 H 0.04 0.13 0.10 -0.55 8.46 8.18 3i1zE1 SER 148 HA 0.03 0.23 0.43 -0.75 4.49 4.43 3i1zE1 SER 148 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 3i1zE1 SER 148 HB3 0.02 -0.07 0.02 -0.04 3.93 3.86 3i1zE1 PRO 149 HA 0.04 0.14 0.64 -0.51 4.44 4.76 3i1zE1 PRO 149 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 3i1zE1 PRO 149 HB3 0.07 0.06 0.11 -0.04 2.02 2.22 3i1zE1 PRO 149 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 3i1zE1 PRO 149 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 3i1zE1 PRO 149 HD2 0.02 0.12 0.18 -0.04 3.68 3.96 3i1zE1 PRO 149 HD3 0.06 0.36 0.25 -0.04 3.65 4.27 3i1zE1 GLU 150 H 0.02 0.17 -0.04 -0.55 8.60 8.20 3i1zE1 GLU 150 HA 0.01 0.19 0.60 -0.75 4.29 4.33 3i1zE1 GLU 150 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 3i1zE1 GLU 150 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 3i1zE1 GLU 150 HG2 0.01 0.02 0.07 -0.04 2.34 2.39 3i1zE1 GLU 150 HG3 0.01 0.01 -0.22 -0.04 2.34 2.10 3i1zE1 MET 151 H 0.02 0.08 -0.35 -0.55 8.47 7.67 3i1zE1 MET 151 HA 0.01 0.25 0.82 -0.75 4.52 4.85 3i1zE1 MET 151 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 3i1zE1 MET 151 HB3 0.01 0.01 0.15 -0.04 2.03 2.17 3i1zE1 MET 151 HG2 0.01 -0.10 -0.24 -0.04 2.63 2.26 3i1zE1 MET 151 HG3 0.01 0.04 -0.03 -0.04 2.56 2.54 3i1zE1 MET 151 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 3i1zE1 VAL 152 H 0.02 0.22 -0.45 -0.55 8.24 7.48 3i1zE1 VAL 152 HA 0.02 0.09 0.27 -0.75 4.13 3.75 3i1zE1 VAL 152 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 3i1zE1 VAL 152 HG13 0.02 -0.04 0.18 -0.04 0.97 1.09 3i1zE1 VAL 152 HG23 0.01 0.04 -0.04 -0.04 0.95 0.92 3i1zE1 ALA 153 H 0.01 0.05 -0.99 -0.55 8.40 6.92 3i1zE1 ALA 153 HA 0.01 -0.01 0.16 -0.75 4.34 3.74 3i1zE1 ALA 153 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3i1zE1 ALA 154 H 0.01 0.28 -0.31 -0.55 8.40 7.84 3i1zE1 ALA 154 HA 0.01 0.10 0.59 -0.75 4.34 4.28 3i1zE1 ALA 154 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 3i1zE1 LYS 155 H 0.01 0.10 0.06 -0.55 8.42 8.03 3i1zE1 LYS 155 HA 0.01 0.06 0.60 -0.75 4.32 4.23 3i1zE1 LYS 155 HB2 0.00 0.00 -0.01 -0.04 1.87 1.83 3i1zE1 LYS 155 HB3 0.01 -0.03 0.11 -0.04 1.79 1.83 3i1zE1 LYS 155 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 3i1zE1 LYS 155 HG3 0.01 -0.04 0.20 -0.04 1.46 1.59 3i1zE1 LYS 155 HD2 0.01 0.07 0.08 -0.04 1.69 1.81 3i1zE1 LYS 155 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 3i1zE1 LYS 155 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 3i1zE1 LYS 155 HE3 0.01 -0.06 0.18 -0.04 2.99 3.08 3i1zE1 ARG 156 H 0.01 0.23 -0.12 -0.55 8.46 8.02 3i1zE1 ARG 156 HA 0.00 0.15 0.50 -0.75 4.34 4.24 3i1zE1 ARG 156 HB2 0.01 -0.03 -0.10 -0.04 1.90 1.73 3i1zE1 ARG 156 HB3 0.00 -0.07 0.06 -0.04 1.80 1.75 3i1zE1 ARG 156 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.52 3i1zE1 ARG 156 HG3 0.01 0.39 -0.12 -0.04 1.67 1.90 3i1zE1 ARG 156 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 3i1zE1 ARG 156 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 3i1zE1 GLY 157 H 0.00 0.09 0.05 -0.55 8.43 8.02 3i1zE1 GLY 157 HA2 0.00 -0.06 0.38 -0.51 4.01 3.82 3i1zE1 GLY 157 HA3 0.00 0.16 0.56 -0.51 4.01 4.22 3i1zE1 LYS 158 H 0.00 0.47 -1.00 -0.55 8.42 7.34 3i1zE1 LYS 158 HA 0.00 0.17 0.67 -0.75 4.32 4.40 3i1zE1 LYS 158 HB2 0.00 -0.06 0.04 -0.04 1.87 1.81 3i1zE1 LYS 158 HB3 0.00 0.00 -0.09 -0.04 1.79 1.66 3i1zE1 LYS 158 HG2 0.00 0.30 -0.01 -0.04 1.46 1.72 3i1zE1 LYS 158 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3i1zE1 LYS 158 HD2 0.00 -0.09 0.02 -0.04 1.69 1.59 3i1zE1 LYS 158 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 3i1zE1 LYS 158 HE2 0.00 -0.06 0.03 -0.04 2.99 2.93 3i1zE1 LYS 158 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89