============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 28 0.900 -31.731 266.299 74.652 -99.200 -91.000 PHE 35 1.000 -42.490 259.517 85.570 -99.200 -91.000 PHE 39 1.000 -41.408 253.952 77.236 -99.200 -91.000 TYR 58 0.840 -39.134 268.989 82.604 -99.200 -91.000 PHE 63 1.000 -43.240 263.539 86.544 -99.200 -91.000 PHE 65 1.000 -40.825 261.382 78.218 -99.200 -91.000 TYR 74 0.840 -51.491 253.293 65.470 -99.200 -91.000 HIS 87 0.900 -38.694 247.650 46.160 -99.200 -91.000 TRP 99 1.040 -64.416 256.856 53.001 -99.200 -91.000 TRP6 99 1.020 -65.497 258.956 53.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8iL1 LYS 3 HA 0.01 -0.19 0.22 -0.75 4.32 3.61 3i8iL1 LYS 3 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 3i8iL1 LYS 3 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 3i8iL1 LYS 3 HG2 0.01 0.00 -0.01 -0.04 1.46 1.41 3i8iL1 LYS 3 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 3i8iL1 LYS 3 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 3i8iL1 LYS 3 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 3i8iL1 LYS 3 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3i8iL1 LYS 3 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3i8iL1 VAL 4 H 0.01 -0.19 0.13 -0.55 8.24 7.64 3i8iL1 VAL 4 HA 0.01 0.10 0.24 -0.75 4.13 3.73 3i8iL1 VAL 4 HB 0.01 0.03 0.23 -0.04 2.12 2.35 3i8iL1 VAL 4 HG13 0.01 -0.01 0.15 -0.04 0.97 1.08 3i8iL1 VAL 4 HG23 0.01 0.19 -0.07 -0.04 0.95 1.03 3i8iL1 VAL 5 H 0.01 -0.34 0.22 -0.55 8.24 7.59 3i8iL1 VAL 5 HA 0.00 0.21 0.77 -0.75 4.13 4.36 3i8iL1 VAL 5 HB 0.01 -0.03 -0.09 -0.04 2.12 1.97 3i8iL1 VAL 5 HG13 0.01 0.00 0.08 -0.04 0.97 1.01 3i8iL1 VAL 5 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 3i8iL1 ALA 6 H 0.01 -0.43 0.17 -0.55 8.40 7.60 3i8iL1 ALA 6 HA 0.01 0.23 0.76 -0.75 4.34 4.59 3i8iL1 ALA 6 HB3 0.02 -0.05 0.12 -0.04 1.41 1.46 3i8iL1 VAL 7 H 0.02 -0.01 0.07 -0.55 8.24 7.77 3i8iL1 VAL 7 HA -0.00 0.04 0.33 -0.75 4.13 3.75 3i8iL1 VAL 7 HB 0.02 0.30 -0.06 -0.04 2.12 2.34 3i8iL1 VAL 7 HG13 0.07 0.48 0.19 -0.04 0.97 1.67 3i8iL1 VAL 7 HG23 0.04 -0.04 -0.50 -0.04 0.95 0.41 3i8iL1 VAL 8 H -0.05 0.08 0.22 -0.55 8.24 7.93 3i8iL1 VAL 8 HA -0.06 0.26 0.85 -0.75 4.13 4.41 3i8iL1 VAL 8 HB -0.15 0.17 0.06 -0.04 2.12 2.15 3i8iL1 VAL 8 HG13 -0.08 0.00 0.01 -0.04 0.97 0.86 3i8iL1 VAL 8 HG23 -0.53 -0.03 -0.06 -0.04 0.95 0.29 3i8iL1 LYS 9 H -0.07 0.00 0.12 -0.55 8.42 7.91 3i8iL1 LYS 9 HA -0.13 0.08 0.49 -0.75 4.32 4.01 3i8iL1 LYS 9 HB2 -0.10 0.08 0.07 -0.04 1.87 1.88 3i8iL1 LYS 9 HB3 -0.07 0.02 0.03 -0.04 1.79 1.74 3i8iL1 LYS 9 HG2 -0.06 0.06 -0.06 -0.04 1.46 1.36 3i8iL1 LYS 9 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 3i8iL1 LYS 9 HD2 -0.06 0.00 0.28 -0.04 1.69 1.87 3i8iL1 LYS 9 HD3 -0.03 0.02 0.06 -0.04 1.68 1.69 3i8iL1 LYS 9 HE2 -0.02 0.03 0.03 -0.04 2.99 2.98 3i8iL1 LYS 9 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 3i8iL1 LEU 10 H -0.24 0.15 -0.02 -0.55 8.37 7.70 3i8iL1 LEU 10 HA -0.20 0.21 0.74 -0.75 4.35 4.35 3i8iL1 LEU 10 HB2 -0.71 -0.35 0.21 -0.04 1.64 0.76 3i8iL1 LEU 10 HB3 -0.55 0.02 0.03 -0.04 1.64 1.09 3i8iL1 LEU 10 HG -0.50 0.11 -0.04 -0.04 1.64 1.16 3i8iL1 LEU 10 HD13 -1.79 -0.03 -0.01 -0.04 0.93 -0.94 3i8iL1 LEU 10 HD23 -0.37 -0.15 -0.33 -0.04 0.89 0.00 3i8iL1 GLN 11 H -0.63 0.03 0.09 -0.55 8.47 7.41 3i8iL1 GLN 11 HA -0.13 0.21 0.77 -0.75 4.36 4.45 3i8iL1 GLN 11 HB2 -0.11 0.12 -0.02 -0.04 2.15 2.10 3i8iL1 GLN 11 HB3 -0.87 -0.07 0.02 -0.04 2.02 1.06 3i8iL1 GLN 11 HG2 0.84 0.19 -0.08 -0.04 2.40 3.31 3i8iL1 GLN 11 HG3 0.16 -0.93 0.08 -0.04 2.39 1.66 3i8iL1 GLN 11 HE21 0.09 0.05 -0.16 -0.04 6.97 6.90 3i8iL1 GLN 11 HE22 0.09 -0.04 -0.10 -0.04 7.69 7.60 3i8iL1 LEU 12 H 0.06 0.05 -0.00 -0.55 8.37 7.93 3i8iL1 LEU 12 HA 0.07 0.24 0.61 -0.75 4.35 4.52 3i8iL1 LEU 12 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.54 3i8iL1 LEU 12 HB3 0.00 -0.16 0.27 -0.04 1.64 1.70 3i8iL1 LEU 12 HG -0.04 0.18 0.12 -0.04 1.64 1.86 3i8iL1 LEU 12 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.70 3i8iL1 LEU 12 HD23 -0.07 0.15 0.00 -0.04 0.89 0.94 3i8iL1 PRO 13 HA -0.00 0.21 0.40 -0.51 4.44 4.54 3i8iL1 PRO 13 HB2 -0.01 0.10 0.01 -0.04 2.28 2.34 3i8iL1 PRO 13 HB3 0.01 0.07 0.05 -0.04 2.02 2.10 3i8iL1 PRO 13 HG2 -0.01 -0.35 0.23 -0.04 2.03 1.87 3i8iL1 PRO 13 HG3 -0.00 0.26 0.12 -0.04 2.03 2.37 3i8iL1 PRO 13 HD2 -0.00 0.03 0.45 -0.04 3.68 4.11 3i8iL1 PRO 13 HD3 0.03 0.27 -0.25 -0.04 3.65 3.65 3i8iL1 ALA 14 H -0.01 -0.07 0.22 -0.55 8.40 7.99 3i8iL1 ALA 14 HA -0.04 -0.02 0.50 -0.75 4.34 4.02 3i8iL1 ALA 14 HB3 -0.04 0.07 0.16 -0.04 1.41 1.57 3i8iL1 GLY 15 H -0.02 -0.15 0.25 -0.55 8.43 7.97 3i8iL1 GLY 15 HA2 -0.03 0.22 1.07 -0.51 4.01 4.76 3i8iL1 GLY 15 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 3i8iL1 LYS 16 H -0.02 0.05 0.22 -0.55 8.42 8.12 3i8iL1 LYS 16 HA -0.06 0.08 0.45 -0.75 4.32 4.04 3i8iL1 LYS 16 HB2 -0.04 0.41 -0.13 -0.04 1.87 2.07 3i8iL1 LYS 16 HB3 -0.02 -0.06 -0.09 -0.04 1.79 1.58 3i8iL1 LYS 16 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.26 3i8iL1 LYS 16 HG3 -0.07 -0.00 0.12 -0.04 1.46 1.47 3i8iL1 LYS 16 HD2 -0.04 0.09 0.06 -0.04 1.69 1.76 3i8iL1 LYS 16 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 3i8iL1 LYS 16 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3i8iL1 LYS 16 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 3i8iL1 ALA 17 H -0.04 0.28 0.16 -0.55 8.40 8.25 3i8iL1 ALA 17 HA 0.01 0.01 0.33 -0.75 4.34 3.94 3i8iL1 ALA 17 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 3i8iL1 THR 18 H 0.04 0.20 0.12 -0.55 8.28 8.10 3i8iL1 THR 18 HA 0.20 0.11 0.52 -0.75 4.39 4.47 3i8iL1 THR 18 HB 0.06 0.09 0.22 -0.04 4.32 4.65 3i8iL1 THR 18 HG23 0.06 0.04 0.14 -0.04 1.22 1.42 3i8iL1 PRO 19 HA 0.06 0.02 0.38 -0.51 4.44 4.39 3i8iL1 PRO 19 HB2 0.05 0.06 0.05 -0.04 2.28 2.39 3i8iL1 PRO 19 HB3 0.06 0.02 0.14 -0.04 2.02 2.21 3i8iL1 PRO 19 HG2 0.07 0.06 0.00 -0.04 2.03 2.11 3i8iL1 PRO 19 HG3 0.11 0.01 0.08 -0.04 2.03 2.19 3i8iL1 PRO 19 HD2 0.04 0.13 0.11 -0.04 3.68 3.92 3i8iL1 PRO 19 HD3 0.08 0.08 0.20 -0.04 3.65 3.98 3i8iL1 ALA 20 H 0.04 0.07 0.26 -0.55 8.40 8.23 3i8iL1 ALA 20 HA 0.03 0.03 0.52 -0.75 4.34 4.16 3i8iL1 ALA 20 HB3 0.02 0.01 0.25 -0.04 1.41 1.65 3i8iL1 PRO 21 HA 0.01 0.17 0.30 -0.51 4.44 4.41 3i8iL1 PRO 21 HB2 0.01 -0.02 0.20 -0.04 2.28 2.43 3i8iL1 PRO 21 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3i8iL1 PRO 21 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 3i8iL1 PRO 21 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3i8iL1 PRO 21 HD2 0.03 0.37 -0.24 -0.04 3.68 3.79 3i8iL1 PRO 21 HD3 0.02 0.10 0.10 -0.04 3.65 3.83 3i8iL1 PRO 22 HA 0.01 0.17 0.69 -0.51 4.44 4.81 3i8iL1 PRO 22 HB2 0.00 -0.04 -0.00 -0.04 2.28 2.20 3i8iL1 PRO 22 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 3i8iL1 PRO 22 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 3i8iL1 PRO 22 HG3 0.01 0.08 -0.06 -0.04 2.03 2.02 3i8iL1 PRO 22 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 3i8iL1 PRO 22 HD3 0.01 0.12 0.09 -0.04 3.65 3.83 3i8iL1 VAL 23 H 0.00 0.04 0.11 -0.55 8.24 7.85 3i8iL1 VAL 23 HA -0.03 0.18 0.41 -0.75 4.13 3.94 3i8iL1 VAL 23 HB -0.01 -0.08 -0.08 -0.04 2.12 1.91 3i8iL1 VAL 23 HG13 -0.06 0.05 -0.06 -0.04 0.97 0.86 3i8iL1 VAL 23 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 3i8iL1 GLY 24 H 0.01 -0.34 -0.09 -0.55 8.43 7.47 3i8iL1 GLY 24 HA2 0.04 0.35 0.44 -0.51 4.01 4.33 3i8iL1 GLY 24 HA3 0.02 -0.02 0.14 -0.51 4.01 3.64 3i8iL1 PRO 25 HA 0.04 0.08 0.23 -0.51 4.44 4.28 3i8iL1 PRO 25 HB2 0.03 0.21 0.36 -0.04 2.28 2.84 3i8iL1 PRO 25 HB3 0.05 0.19 0.16 -0.04 2.02 2.38 3i8iL1 PRO 25 HG2 0.05 0.35 0.45 -0.04 2.03 2.84 3i8iL1 PRO 25 HG3 0.06 0.25 0.05 -0.04 2.03 2.35 3i8iL1 PRO 25 HD2 0.04 0.42 -0.23 -0.04 3.68 3.87 3i8iL1 PRO 25 HD3 0.05 0.46 -0.05 -0.04 3.65 4.07 3i8iL1 ALA 26 H 0.03 0.31 0.20 -0.55 8.40 8.39 3i8iL1 ALA 26 HA 0.02 0.11 0.59 -0.75 4.34 4.31 3i8iL1 ALA 26 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 3i8iL1 LEU 27 H 0.04 -0.07 -0.37 -0.55 8.37 7.43 3i8iL1 LEU 27 HA 0.10 0.03 0.39 -0.75 4.35 4.11 3i8iL1 LEU 27 HB2 0.07 0.05 0.00 -0.04 1.64 1.71 3i8iL1 LEU 27 HB3 0.09 0.26 -0.12 -0.04 1.64 1.83 3i8iL1 LEU 27 HG 0.05 -0.22 0.02 -0.04 1.64 1.44 3i8iL1 LEU 27 HD13 0.08 0.00 -0.09 -0.04 0.93 0.89 3i8iL1 LEU 27 HD23 0.04 0.02 -0.22 -0.04 0.89 0.68 3i8iL1 GLY 28 H 0.05 -0.12 -0.03 -0.55 8.43 7.78 3i8iL1 GLY 28 HA2 0.02 0.23 0.48 -0.51 4.01 4.23 3i8iL1 GLY 28 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 3i8iL1 GLN 29 H -0.02 0.28 0.12 -0.55 8.47 8.30 3i8iL1 GLN 29 HA -0.03 0.10 0.53 -0.75 4.36 4.20 3i8iL1 GLN 29 HB2 -0.07 -0.00 0.16 -0.04 2.15 2.20 3i8iL1 GLN 29 HB3 -0.19 0.07 0.05 -0.04 2.02 1.91 3i8iL1 GLN 29 HG2 -0.13 0.02 0.12 -0.04 2.40 2.36 3i8iL1 GLN 29 HG3 -0.06 0.00 0.14 -0.04 2.39 2.44 3i8iL1 GLN 29 HE21 -0.05 -0.00 0.03 -0.04 6.97 6.90 3i8iL1 GLN 29 HE22 -0.10 0.02 0.04 -0.04 7.69 7.61 3i8iL1 HIS 30 H 0.07 -0.40 -1.02 -0.55 8.41 6.52 3i8iL1 HIS 30 HA 0.01 0.18 0.57 -0.75 4.63 4.64 3i8iL1 HIS 30 HB2 0.01 -0.02 -0.08 -0.04 3.26 3.14 3i8iL1 HIS 30 HB3 0.03 0.04 0.16 -0.04 3.20 3.38 3i8iL1 HIS 30 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 3i8iL1 HIS 30 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 3i8iL1 GLY 31 H 0.04 0.40 -0.13 -0.55 8.43 8.20 3i8iL1 GLY 31 HA2 -0.05 -0.07 0.32 -0.51 4.01 3.70 3i8iL1 GLY 31 HA3 0.05 0.19 0.76 -0.51 4.01 4.50 3i8iL1 ALA 32 H -0.06 0.17 0.11 -0.55 8.40 8.08 3i8iL1 ALA 32 HA 0.02 0.00 0.69 -0.75 4.34 4.29 3i8iL1 ALA 32 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 3i8iL1 ASN 33 H 0.03 -0.34 0.23 -0.55 8.53 7.92 3i8iL1 ASN 33 HA 0.00 0.10 0.30 -0.75 4.76 4.40 3i8iL1 ASN 33 HB2 -0.01 0.28 0.22 -0.04 2.88 3.33 3i8iL1 ASN 33 HB3 0.02 -0.07 -0.24 -0.04 2.79 2.45 3i8iL1 ASN 33 HD21 -0.11 -0.02 0.07 -0.04 7.03 6.93 3i8iL1 ASN 33 HD22 -0.03 0.08 0.10 -0.04 7.74 7.84 3i8iL1 ILE 34 H 0.05 -0.07 0.15 -0.55 8.25 7.83 3i8iL1 ILE 34 HA 0.12 0.08 0.45 -0.75 4.18 4.07 3i8iL1 ILE 34 HB 0.08 0.00 0.08 -0.04 1.89 2.01 3i8iL1 ILE 34 HG12 0.08 -0.01 0.05 -0.04 1.49 1.58 3i8iL1 ILE 34 HG13 0.09 -0.00 -0.12 -0.04 1.21 1.14 3i8iL1 ILE 34 HG23 0.05 0.02 0.18 -0.04 0.93 1.13 3i8iL1 ILE 34 HD13 0.15 0.08 -0.06 -0.04 0.88 1.01 3i8iL1 MET 35 H 0.08 0.10 0.17 -0.55 8.47 8.27 3i8iL1 MET 35 HA 0.04 0.24 0.75 -0.75 4.52 4.79 3i8iL1 MET 35 HB2 0.03 0.04 -0.10 -0.04 2.15 2.07 3i8iL1 MET 35 HB3 0.03 -0.14 0.14 -0.04 2.03 2.02 3i8iL1 MET 35 HG2 0.02 0.00 -0.03 -0.04 2.63 2.58 3i8iL1 MET 35 HG3 0.02 0.01 -0.16 -0.04 2.56 2.40 3i8iL1 MET 35 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 3i8iL1 GLU 36 H 0.07 0.17 0.24 -0.55 8.60 8.53 3i8iL1 GLU 36 HA 0.06 0.24 0.87 -0.75 4.29 4.71 3i8iL1 GLU 36 HB2 0.05 0.08 0.11 -0.04 2.09 2.28 3i8iL1 GLU 36 HB3 0.07 0.02 0.14 -0.04 1.99 2.19 3i8iL1 GLU 36 HG2 0.21 0.03 -0.07 -0.04 2.34 2.47 3i8iL1 GLU 36 HG3 0.13 -0.13 0.21 -0.04 2.34 2.50 3i8iL1 PHE 37 H 0.20 0.03 0.17 -0.55 8.34 8.18 3i8iL1 PHE 37 HA -0.05 0.18 1.01 -0.75 4.62 5.00 3i8iL1 PHE 37 HB2 -0.10 0.23 0.19 -0.04 3.15 3.43 3i8iL1 PHE 37 HB3 -0.09 -0.03 0.11 -0.04 3.06 3.02 3i8iL1 PHE 37 HD2 -0.26 -0.09 -0.18 -0.04 7.28 6.71 3i8iL1 PHE 37 HE2 -0.67 0.01 -0.06 -0.04 7.38 6.62 3i8iL1 PHE 37 HZ -0.73 0.06 -0.05 -0.04 7.32 6.56 3i8iL1 VAL 38 H 0.02 -0.65 -0.19 -0.55 8.24 6.87 3i8iL1 VAL 38 HA 0.30 0.16 0.59 -0.75 4.13 4.42 3i8iL1 VAL 38 HB 0.02 0.07 -0.20 -0.04 2.12 1.97 3i8iL1 VAL 38 HG13 0.12 0.02 0.08 -0.04 0.97 1.14 3i8iL1 VAL 38 HG23 0.09 -0.00 -0.40 -0.04 0.95 0.59 3i8iL1 LYS 39 H -0.02 -0.31 0.02 -0.55 8.42 7.57 3i8iL1 LYS 39 HA -0.09 0.11 0.34 -0.75 4.32 3.92 3i8iL1 LYS 39 HB2 -0.00 0.65 0.45 -0.04 1.87 2.92 3i8iL1 LYS 39 HB3 -0.07 -0.40 0.35 -0.04 1.79 1.63 3i8iL1 LYS 39 HG2 0.00 0.01 0.12 -0.04 1.46 1.55 3i8iL1 LYS 39 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 3i8iL1 LYS 39 HD2 -0.04 -0.04 0.06 -0.04 1.69 1.62 3i8iL1 LYS 39 HD3 -0.00 0.02 0.12 -0.04 1.68 1.77 3i8iL1 LYS 39 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 3i8iL1 LYS 39 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 3i8iL1 ALA 40 H -0.12 0.18 0.11 -0.55 8.40 8.03 3i8iL1 ALA 40 HA -0.07 0.07 0.32 -0.75 4.34 3.91 3i8iL1 ALA 40 HB3 -0.10 0.02 0.04 -0.04 1.41 1.34 3i8iL1 PHE 41 H -0.03 -0.10 -1.01 -0.55 8.34 6.64 3i8iL1 PHE 41 HA -0.07 0.03 0.32 -0.75 4.62 4.14 3i8iL1 PHE 41 HB2 -0.04 -0.04 -0.05 -0.04 3.15 2.98 3i8iL1 PHE 41 HB3 -0.09 -0.04 -0.15 -0.04 3.06 2.74 3i8iL1 PHE 41 HD2 -0.05 -0.10 -0.11 -0.04 7.28 6.99 3i8iL1 PHE 41 HE2 -0.05 0.03 -0.12 -0.04 7.38 7.19 3i8iL1 PHE 41 HZ -0.05 0.11 -0.09 -0.04 7.32 7.24 3i8iL1 ASN 42 H -1.36 0.49 0.18 -0.55 8.53 7.30 3i8iL1 ASN 42 HA -1.04 0.04 0.23 -0.75 4.76 3.23 3i8iL1 ASN 42 HB2 -0.40 -0.03 0.12 -0.04 2.88 2.52 3i8iL1 ASN 42 HB3 -0.37 -0.06 -0.02 -0.04 2.79 2.30 3i8iL1 ASN 42 HD21 -0.20 0.40 0.19 -0.04 7.03 7.37 3i8iL1 ASN 42 HD22 -0.32 -0.15 0.10 -0.04 7.74 7.33 3i8iL1 ALA 43 H -0.24 0.49 -0.34 -0.55 8.40 7.76 3i8iL1 ALA 43 HA -0.11 -0.06 0.21 -0.75 4.34 3.63 3i8iL1 ALA 43 HB3 -0.08 -0.06 -0.06 -0.04 1.41 1.17 3i8iL1 ALA 44 H -0.05 1.01 0.11 -0.55 8.40 8.92 3i8iL1 ALA 44 HA -0.02 0.06 0.45 -0.75 4.34 4.07 3i8iL1 ALA 44 HB3 0.01 -0.08 0.09 -0.04 1.41 1.40 3i8iL1 THR 45 H 0.08 0.43 0.05 -0.55 8.28 8.29 3i8iL1 THR 45 HA 0.03 -0.01 0.30 -0.75 4.39 3.96 3i8iL1 THR 45 HB 0.10 -0.13 -0.39 -0.04 4.32 3.86 3i8iL1 THR 45 HG23 0.11 0.00 -0.07 -0.04 1.22 1.22 3i8iL1 ALA 46 H -0.06 0.12 -1.25 -0.55 8.40 6.66 3i8iL1 ALA 46 HA -0.05 -0.16 0.21 -0.75 4.34 3.58 3i8iL1 ALA 46 HB3 -0.11 -0.15 0.04 -0.04 1.41 1.14 3i8iL1 ASN 47 H -0.05 0.07 0.11 -0.55 8.53 8.12 3i8iL1 ASN 47 HA -0.03 -0.07 0.37 -0.75 4.76 4.28 3i8iL1 ASN 47 HB2 -0.03 0.32 -0.00 -0.04 2.88 3.13 3i8iL1 ASN 47 HB3 -0.02 -0.09 0.21 -0.04 2.79 2.85 3i8iL1 ASN 47 HD21 -0.04 -0.10 -0.03 -0.04 7.03 6.82 3i8iL1 ASN 47 HD22 -0.03 0.05 -0.05 -0.04 7.74 7.67 3i8iL1 MET 48 H -0.03 -0.13 -0.20 -0.55 8.47 7.55 3i8iL1 MET 48 HA -0.03 -0.17 0.19 -0.75 4.52 3.76 3i8iL1 MET 48 HB2 -0.01 -0.09 0.17 -0.04 2.15 2.18 3i8iL1 MET 48 HB3 -0.02 0.29 0.36 -0.04 2.03 2.62 3i8iL1 MET 48 HG2 -0.05 -0.05 -0.24 -0.04 2.63 2.25 3i8iL1 MET 48 HG3 0.01 -0.14 0.00 -0.04 2.56 2.39 3i8iL1 MET 48 HE3 -0.03 0.01 0.00 -0.04 2.10 2.04 3i8iL1 GLY 49 H -0.05 -0.01 0.18 -0.55 8.43 8.00 3i8iL1 GLY 49 HA2 -0.04 0.22 0.22 -0.51 4.01 3.90 3i8iL1 GLY 49 HA3 -0.06 -0.28 0.45 -0.51 4.01 3.60 3i8iL1 ASP 50 H -0.28 0.02 -0.12 -0.55 8.40 7.47 3i8iL1 ASP 50 HA -0.08 0.30 0.31 -0.75 4.63 4.41 3i8iL1 ASP 50 HB2 -0.06 0.05 0.21 -0.04 2.71 2.88 3i8iL1 ASP 50 HB3 -0.08 -0.11 0.28 -0.04 2.70 2.75 3i8iL1 ALA 51 H -0.16 0.12 0.01 -0.55 8.40 7.83 3i8iL1 ALA 51 HA -0.02 0.12 0.17 -0.75 4.34 3.85 3i8iL1 ALA 51 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 3i8iL1 ILE 52 H -0.05 1.10 0.32 -0.55 8.25 9.07 3i8iL1 ILE 52 HA 0.01 -0.02 0.29 -0.75 4.18 3.71 3i8iL1 ILE 52 HB 0.06 0.17 0.03 -0.04 1.89 2.12 3i8iL1 ILE 52 HG12 0.16 0.50 -0.51 -0.04 1.49 1.60 3i8iL1 ILE 52 HG13 0.13 -0.16 -0.82 -0.04 1.21 0.31 3i8iL1 ILE 52 HG23 0.05 -0.04 -0.04 -0.04 0.93 0.86 3i8iL1 ILE 52 HD13 0.21 0.04 0.12 -0.04 0.88 1.22 3i8iL1 VAL 53 H 0.05 0.09 0.01 -0.55 8.24 7.84 3i8iL1 VAL 53 HA 0.02 0.26 0.62 -0.75 4.13 4.28 3i8iL1 VAL 53 HB -0.11 0.10 -0.04 -0.04 2.12 2.03 3i8iL1 VAL 53 HG13 -0.53 -0.04 -0.04 -0.04 0.97 0.32 3i8iL1 VAL 53 HG23 -0.18 0.05 -0.20 -0.04 0.95 0.57 3i8iL1 PRO 54 HA -0.06 0.21 0.77 -0.51 4.44 4.85 3i8iL1 PRO 54 HB2 -0.04 -0.07 0.23 -0.04 2.28 2.35 3i8iL1 PRO 54 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.99 3i8iL1 PRO 54 HG2 -0.02 0.10 0.11 -0.04 2.03 2.19 3i8iL1 PRO 54 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 3i8iL1 PRO 54 HD2 0.02 -0.12 0.33 -0.04 3.68 3.88 3i8iL1 PRO 54 HD3 0.01 0.16 -0.05 -0.04 3.65 3.74 3i8iL1 VAL 55 H -0.05 0.32 0.21 -0.55 8.24 8.18 3i8iL1 VAL 55 HA -0.06 0.03 0.50 -0.75 4.13 3.84 3i8iL1 VAL 55 HB -0.19 0.10 -0.49 -0.04 2.12 1.49 3i8iL1 VAL 55 HG13 -0.19 -0.05 -0.20 -0.04 0.97 0.48 3i8iL1 VAL 55 HG23 -0.24 0.00 0.07 -0.04 0.95 0.75 3i8iL1 GLU 56 H -0.04 0.76 0.46 -0.55 8.60 9.24 3i8iL1 GLU 56 HA -0.00 0.16 0.82 -0.75 4.29 4.51 3i8iL1 GLU 56 HB2 0.02 -0.07 -0.06 -0.04 2.09 1.94 3i8iL1 GLU 56 HB3 0.03 0.10 0.00 -0.04 1.99 2.09 3i8iL1 GLU 56 HG2 0.06 0.39 -0.42 -0.04 2.34 2.33 3i8iL1 GLU 56 HG3 0.03 -0.06 -0.14 -0.04 2.34 2.13 3i8iL1 ILE 57 H -0.00 -0.08 0.14 -0.55 8.25 7.76 3i8iL1 ILE 57 HA 0.09 -0.08 0.34 -0.75 4.18 3.78 3i8iL1 ILE 57 HB -0.03 0.03 -0.36 -0.04 1.89 1.49 3i8iL1 ILE 57 HG12 -0.01 -0.21 0.15 -0.04 1.49 1.38 3i8iL1 ILE 57 HG13 -0.04 -0.46 0.60 -0.04 1.21 1.28 3i8iL1 ILE 57 HG23 0.03 0.08 -0.07 -0.04 0.93 0.92 3i8iL1 ILE 57 HD13 0.12 -0.19 0.25 -0.04 0.88 1.03 3i8iL1 THR 58 H 0.21 0.21 0.17 -0.55 8.28 8.33 3i8iL1 THR 58 HA 0.12 0.22 0.59 -0.75 4.39 4.57 3i8iL1 THR 58 HB 0.30 -0.07 0.02 -0.04 4.32 4.54 3i8iL1 THR 58 HG23 0.14 0.07 -0.08 -0.04 1.22 1.31 3i8iL1 ILE 59 H 0.24 0.09 0.01 -0.55 8.25 8.04 3i8iL1 ILE 59 HA 0.17 0.22 0.92 -0.75 4.18 4.74 3i8iL1 ILE 59 HB 0.08 -0.01 0.03 -0.04 1.89 1.95 3i8iL1 ILE 59 HG12 0.08 0.33 -0.43 -0.04 1.49 1.43 3i8iL1 ILE 59 HG13 0.06 0.00 -0.22 -0.04 1.21 1.01 3i8iL1 ILE 59 HG23 0.09 -0.00 -0.16 -0.04 0.93 0.82 3i8iL1 ILE 59 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.85 3i8iL1 TYR 60 H 0.10 0.17 0.07 -0.55 8.29 8.08 3i8iL1 TYR 60 HA -0.01 0.05 0.39 -0.75 4.56 4.24 3i8iL1 TYR 60 HB2 0.01 0.09 0.41 -0.04 3.06 3.53 3i8iL1 TYR 60 HB3 -0.01 0.21 0.10 -0.04 2.98 3.25 3i8iL1 TYR 60 HD2 -0.01 -0.19 -0.85 -0.04 7.15 6.06 3i8iL1 TYR 60 HE2 -0.05 0.07 -0.16 -0.04 6.85 6.66 3i8iL1 ALA 61 H 0.18 0.27 -0.06 -0.55 8.40 8.25 3i8iL1 ALA 61 HA 0.07 0.03 0.30 -0.75 4.34 3.99 3i8iL1 ALA 61 HB3 0.05 0.07 0.19 -0.04 1.41 1.67 3i8iL1 ASP 62 H 0.14 0.32 0.08 -0.55 8.40 8.40 3i8iL1 ASP 62 HA 0.02 0.12 0.51 -0.75 4.63 4.52 3i8iL1 ASP 62 HB2 0.03 0.14 -0.02 -0.04 2.71 2.81 3i8iL1 ASP 62 HB3 0.04 -0.02 -0.07 -0.04 2.70 2.60 3i8iL1 ARG 63 H -0.04 0.22 0.14 -0.55 8.46 8.23 3i8iL1 ARG 63 HA -0.03 0.04 0.36 -0.75 4.34 3.96 3i8iL1 ARG 63 HB2 0.14 0.24 0.39 -0.04 1.90 2.63 3i8iL1 ARG 63 HB3 0.23 -0.27 0.44 -0.04 1.80 2.15 3i8iL1 ARG 63 HG2 0.03 -0.05 0.07 -0.04 1.67 1.69 3i8iL1 ARG 63 HG3 0.12 0.02 0.13 -0.04 1.67 1.89 3i8iL1 ARG 63 HD2 0.01 -0.06 0.05 -0.04 3.22 3.19 3i8iL1 ARG 63 HD3 -0.00 0.43 0.12 -0.04 3.22 3.73 3i8iL1 SER 64 H -0.62 0.23 0.13 -0.55 8.46 7.65 3i8iL1 SER 64 HA -1.14 0.03 0.18 -0.75 4.49 2.81 3i8iL1 SER 64 HB2 -0.18 -0.16 0.14 -0.04 3.95 3.71 3i8iL1 SER 64 HB3 -0.23 0.16 0.53 -0.04 3.93 4.34 3i8iL1 PHE 65 H -0.15 0.05 -0.02 -0.55 8.34 7.67 3i8iL1 PHE 65 HA 0.01 -0.05 0.31 -0.75 4.62 4.15 3i8iL1 PHE 65 HB2 -0.19 -0.07 -0.08 -0.04 3.15 2.77 3i8iL1 PHE 65 HB3 -0.03 0.52 0.71 -0.04 3.06 4.22 3i8iL1 PHE 65 HD2 -0.09 0.09 -0.88 -0.04 7.28 6.36 3i8iL1 PHE 65 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.26 3i8iL1 PHE 65 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 3i8iL1 THR 66 H -0.05 0.12 -0.08 -0.55 8.28 7.72 3i8iL1 THR 66 HA 0.43 0.11 0.36 -0.75 4.39 4.53 3i8iL1 THR 66 HB 0.14 0.25 0.19 -0.04 4.32 4.86 3i8iL1 THR 66 HG23 0.29 -0.10 -0.38 -0.04 1.22 0.99 3i8iL1 PHE 67 H 0.20 0.06 -0.03 -0.55 8.34 8.01 3i8iL1 PHE 67 HA 0.05 -0.01 0.20 -0.75 4.62 4.10 3i8iL1 PHE 67 HB2 0.02 0.38 0.30 -0.04 3.15 3.81 3i8iL1 PHE 67 HB3 -0.02 -0.11 0.17 -0.04 3.06 3.06 3i8iL1 PHE 67 HD2 -0.04 -0.00 -0.08 -0.04 7.28 7.12 3i8iL1 PHE 67 HE2 -0.06 0.06 -0.06 -0.04 7.38 7.27 3i8iL1 PHE 67 HZ -0.05 0.08 -0.05 -0.04 7.32 7.26 3i8iL1 VAL 68 H 0.12 0.09 0.15 -0.55 8.24 8.06 3i8iL1 VAL 68 HA 0.08 0.05 0.32 -0.75 4.13 3.83 3i8iL1 VAL 68 HB 0.09 0.17 0.40 -0.04 2.12 2.74 3i8iL1 VAL 68 HG13 0.09 -0.06 -0.48 -0.04 0.97 0.47 3i8iL1 VAL 68 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 3i8iL1 THR 69 H 0.03 0.32 0.13 -0.55 8.28 8.22 3i8iL1 THR 69 HA 0.00 0.13 0.47 -0.75 4.39 4.24 3i8iL1 THR 69 HB 0.00 0.08 -0.08 -0.04 4.32 4.28 3i8iL1 THR 69 HG23 0.00 -0.17 -0.26 -0.04 1.22 0.74 3i8iL1 LYS 70 H 0.03 0.30 -0.35 -0.55 8.42 7.85 3i8iL1 LYS 70 HA 0.03 0.08 0.39 -0.75 4.32 4.07 3i8iL1 LYS 70 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 3i8iL1 LYS 70 HB3 0.03 0.05 0.24 -0.04 1.79 2.07 3i8iL1 LYS 70 HG2 0.03 0.13 -0.17 -0.04 1.46 1.40 3i8iL1 LYS 70 HG3 0.02 -0.30 -1.05 -0.04 1.46 0.09 3i8iL1 LYS 70 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 3i8iL1 LYS 70 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 3i8iL1 LYS 70 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 3i8iL1 LYS 70 HE3 0.02 0.04 -0.10 -0.04 2.99 2.91 3i8iL1 THR 71 H 0.03 0.16 -0.04 -0.55 8.28 7.88 3i8iL1 THR 71 HA 0.06 0.17 0.60 -0.75 4.39 4.47 3i8iL1 THR 71 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 3i8iL1 THR 71 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 3i8iL1 PRO 72 HA 0.05 0.23 0.63 -0.51 4.44 4.85 3i8iL1 PRO 72 HB2 -0.00 -0.13 0.21 -0.04 2.28 2.32 3i8iL1 PRO 72 HB3 0.02 0.12 -0.25 -0.04 2.02 1.86 3i8iL1 PRO 72 HG2 0.31 -0.06 -0.03 -0.04 2.03 2.20 3i8iL1 PRO 72 HG3 0.10 0.16 -0.12 -0.04 2.03 2.13 3i8iL1 PRO 72 HD2 0.23 -0.04 0.16 -0.04 3.68 3.99 3i8iL1 PRO 72 HD3 0.12 0.60 0.45 -0.04 3.65 4.78 3i8iL1 PRO 73 HA 0.19 -0.06 0.69 -0.51 4.44 4.74 3i8iL1 PRO 73 HB2 -0.01 -0.36 0.32 -0.04 2.28 2.19 3i8iL1 PRO 73 HB3 -0.06 0.07 0.17 -0.04 2.02 2.16 3i8iL1 PRO 73 HG2 0.02 0.09 -0.01 -0.04 2.03 2.10 3i8iL1 PRO 73 HG3 0.01 0.12 0.09 -0.04 2.03 2.20 3i8iL1 PRO 73 HD2 0.06 0.14 -0.13 -0.04 3.68 3.71 3i8iL1 PRO 73 HD3 0.08 0.19 0.26 -0.04 3.65 4.14 3i8iL1 ALA 74 H 0.01 0.10 0.20 -0.55 8.40 8.16 3i8iL1 ALA 74 HA 0.01 0.02 0.39 -0.75 4.34 4.01 3i8iL1 ALA 74 HB3 0.02 0.11 0.03 -0.04 1.41 1.53 3i8iL1 SER 75 H 0.05 -0.44 -0.37 -0.55 8.46 7.15 3i8iL1 SER 75 HA 0.03 -0.01 0.28 -0.75 4.49 4.03 3i8iL1 SER 75 HB2 0.05 0.05 -0.11 -0.04 3.95 3.89 3i8iL1 SER 75 HB3 0.04 0.01 0.20 -0.04 3.93 4.14 3i8iL1 TYR 76 H 0.10 -0.27 0.11 -0.55 8.29 7.67 3i8iL1 TYR 76 HA 0.01 0.41 1.19 -0.75 4.56 5.41 3i8iL1 TYR 76 HB2 0.00 0.17 -0.22 -0.04 3.06 2.98 3i8iL1 TYR 76 HB3 0.00 0.01 0.02 -0.04 2.98 2.97 3i8iL1 TYR 76 HD2 0.00 0.02 -0.41 -0.04 7.15 6.72 3i8iL1 TYR 76 HE2 0.01 0.07 -0.08 -0.04 6.85 6.80 3i8iL1 LEU 77 H -0.77 0.14 0.11 -0.55 8.37 7.31 3i8iL1 LEU 77 HA -0.67 0.15 0.27 -0.75 4.35 3.35 3i8iL1 LEU 77 HB2 -0.29 -0.13 0.02 -0.04 1.64 1.20 3i8iL1 LEU 77 HB3 -0.29 0.12 0.01 -0.04 1.64 1.44 3i8iL1 LEU 77 HG -1.33 0.10 0.02 -0.04 1.64 0.39 3i8iL1 LEU 77 HD13 -0.41 -0.04 0.08 -0.04 0.93 0.52 3i8iL1 LEU 77 HD23 -0.18 0.04 -0.19 -0.04 0.89 0.52 3i8iL1 ILE 78 H -0.08 -0.25 -1.22 -0.55 8.25 6.16 3i8iL1 ILE 78 HA -0.03 -0.05 0.32 -0.75 4.18 3.67 3i8iL1 ILE 78 HB 0.01 -0.03 -0.17 -0.04 1.89 1.66 3i8iL1 ILE 78 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 3i8iL1 ILE 78 HG13 -0.01 -0.03 -0.10 -0.04 1.21 1.03 3i8iL1 ILE 78 HG23 0.01 0.04 -0.18 -0.04 0.93 0.75 3i8iL1 ILE 78 HD13 -0.05 -0.05 -0.17 -0.04 0.88 0.58 3i8iL1 ARG 79 H 0.04 0.13 -0.02 -0.55 8.46 8.06 3i8iL1 ARG 79 HA 0.03 0.13 0.15 -0.75 4.34 3.89 3i8iL1 ARG 79 HB2 0.04 -0.02 0.13 -0.04 1.90 2.01 3i8iL1 ARG 79 HB3 0.04 0.09 0.17 -0.04 1.80 2.06 3i8iL1 ARG 79 HG2 0.11 -0.01 0.10 -0.04 1.67 1.84 3i8iL1 ARG 79 HG3 0.06 -0.09 -0.01 -0.04 1.67 1.59 3i8iL1 ARG 79 HD2 0.04 -0.06 0.16 -0.04 3.22 3.32 3i8iL1 ARG 79 HD3 0.08 0.51 0.45 -0.04 3.22 4.21 3i8iL1 LYS 80 H 0.05 0.35 -0.83 -0.55 8.42 7.43 3i8iL1 LYS 80 HA 0.08 0.05 0.43 -0.75 4.32 4.13 3i8iL1 LYS 80 HB2 0.07 -0.02 0.12 -0.04 1.87 2.00 3i8iL1 LYS 80 HB3 0.18 -0.06 -0.04 -0.04 1.79 1.83 3i8iL1 LYS 80 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.34 3i8iL1 LYS 80 HG3 -0.04 0.37 -0.02 -0.04 1.46 1.73 3i8iL1 LYS 80 HD2 0.01 -0.02 -0.70 -0.04 1.69 0.93 3i8iL1 LYS 80 HD3 0.01 -0.05 -0.10 -0.04 1.68 1.50 3i8iL1 LYS 80 HE2 -0.04 0.27 0.09 -0.04 2.99 3.27 3i8iL1 LYS 80 HE3 -0.01 -0.23 0.03 -0.04 2.99 2.73 3i8iL1 ALA 81 H 0.03 0.03 -1.05 -0.55 8.40 6.87 3i8iL1 ALA 81 HA 0.02 0.04 0.22 -0.75 4.34 3.86 3i8iL1 ALA 81 HB3 0.01 0.01 0.19 -0.04 1.41 1.59 3i8iL1 ALA 82 H 0.01 0.12 0.11 -0.55 8.40 8.09 3i8iL1 ALA 82 HA 0.01 -0.18 0.41 -0.75 4.34 3.83 3i8iL1 ALA 82 HB3 -0.00 -0.04 0.09 -0.04 1.41 1.42 3i8iL1 GLY 83 H 0.01 0.02 0.06 -0.55 8.43 7.98 3i8iL1 GLY 83 HA2 0.01 -0.08 -0.01 -0.51 4.01 3.42 3i8iL1 GLY 83 HA3 0.01 0.13 0.18 -0.51 4.01 3.82 3i8iL1 LEU 84 H 0.01 -0.10 -0.96 -0.55 8.37 6.77 3i8iL1 LEU 84 HA 0.01 0.05 0.17 -0.75 4.35 3.83 3i8iL1 LEU 84 HB2 0.01 0.21 -0.03 -0.04 1.64 1.78 3i8iL1 LEU 84 HB3 0.01 0.00 0.13 -0.04 1.64 1.74 3i8iL1 LEU 84 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 3i8iL1 LEU 84 HD13 0.01 -0.06 -0.29 -0.04 0.93 0.55 3i8iL1 LEU 84 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3i8iL1 GLU 85 H 0.01 0.81 -0.23 -0.55 8.60 8.64 3i8iL1 GLU 85 HA 0.01 0.17 0.07 -0.75 4.29 3.78 3i8iL1 GLU 85 HB2 0.01 0.38 0.05 -0.04 2.09 2.49 3i8iL1 GLU 85 HB3 0.01 -0.12 0.15 -0.04 1.99 1.99 3i8iL1 GLU 85 HG2 0.00 0.14 -0.08 -0.04 2.34 2.36 3i8iL1 GLU 85 HG3 0.00 -0.20 -0.18 -0.04 2.34 1.93 3i8iL1 LYS 86 H 0.01 0.63 0.16 -0.55 8.42 8.67 3i8iL1 LYS 86 HA 0.02 0.12 0.76 -0.75 4.32 4.47 3i8iL1 LYS 86 HB2 0.01 0.04 0.22 -0.04 1.87 2.10 3i8iL1 LYS 86 HB3 0.02 -0.05 0.20 -0.04 1.79 1.92 3i8iL1 LYS 86 HG2 0.01 0.13 -0.11 -0.04 1.46 1.45 3i8iL1 LYS 86 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 3i8iL1 LYS 86 HD2 0.02 0.02 -0.10 -0.04 1.69 1.58 3i8iL1 LYS 86 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 3i8iL1 LYS 86 HE2 0.02 -0.05 -0.18 -0.04 2.99 2.74 3i8iL1 LYS 86 HE3 0.02 0.03 -0.10 -0.04 2.99 2.90 3i8iL1 GLY 87 H 0.01 0.25 -0.72 -0.55 8.43 7.43 3i8iL1 GLY 87 HA2 0.00 -0.04 0.19 -0.51 4.01 3.66 3i8iL1 GLY 87 HA3 0.01 0.03 0.25 -0.51 4.01 3.78 3i8iL1 ALA 88 H 0.02 -0.09 -1.27 -0.55 8.40 6.51 3i8iL1 ALA 88 HA 0.05 -0.11 0.31 -0.75 4.34 3.84 3i8iL1 ALA 88 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 3i8iL1 HIS 89 H 0.15 0.04 0.22 -0.55 8.41 8.28 3i8iL1 HIS 89 HA 0.00 0.12 0.85 -0.75 4.63 4.85 3i8iL1 HIS 89 HB2 0.00 -0.02 0.09 -0.04 3.26 3.29 3i8iL1 HIS 89 HB3 0.00 -0.03 0.10 -0.04 3.20 3.23 3i8iL1 HIS 89 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 3i8iL1 HIS 89 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.63 3i8iL1 LYS 90 H -0.01 0.12 0.12 -0.55 8.42 8.10 3i8iL1 LYS 90 HA -0.21 0.01 0.30 -0.75 4.32 3.67 3i8iL1 LYS 90 HB2 -0.39 0.84 0.80 -0.04 1.87 3.08 3i8iL1 LYS 90 HB3 -0.15 -0.13 -0.51 -0.04 1.79 0.96 3i8iL1 LYS 90 HG2 -0.21 -0.02 0.05 -0.04 1.46 1.24 3i8iL1 LYS 90 HG3 -0.16 0.02 0.01 -0.04 1.46 1.29 3i8iL1 LYS 90 HD2 -0.07 0.01 0.04 -0.04 1.69 1.63 3i8iL1 LYS 90 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.59 3i8iL1 LYS 90 HE2 -0.05 0.06 -0.06 -0.04 2.99 2.90 3i8iL1 LYS 90 HE3 -0.08 0.05 -0.10 -0.04 2.99 2.82 3i8iL1 PRO 91 HA -0.03 -0.16 0.29 -0.51 4.44 4.04 3i8iL1 PRO 91 HB2 -0.01 0.20 -0.02 -0.04 2.28 2.41 3i8iL1 PRO 91 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 3i8iL1 PRO 91 HG2 -0.02 0.17 -0.07 -0.04 2.03 2.07 3i8iL1 PRO 91 HG3 -0.01 0.01 0.07 -0.04 2.03 2.05 3i8iL1 PRO 91 HD2 -0.02 0.07 0.29 -0.04 3.68 3.97 3i8iL1 PRO 91 HD3 -0.01 0.10 0.24 -0.04 3.65 3.94 3i8iL1 GLY 92 H -0.05 0.10 -0.36 -0.55 8.43 7.58 3i8iL1 GLY 92 HA2 -0.06 -0.03 0.27 -0.51 4.01 3.68 3i8iL1 GLY 92 HA3 -0.04 0.28 0.70 -0.51 4.01 4.44 3i8iL1 ARG 93 H -0.04 0.24 -0.02 -0.55 8.46 8.09 3i8iL1 ARG 93 HA -0.02 0.15 0.22 -0.75 4.34 3.93 3i8iL1 ARG 93 HB2 -0.02 0.03 0.08 -0.04 1.90 1.94 3i8iL1 ARG 93 HB3 -0.02 0.03 0.14 -0.04 1.80 1.91 3i8iL1 ARG 93 HG2 -0.02 -0.12 0.09 -0.04 1.67 1.59 3i8iL1 ARG 93 HG3 -0.02 -0.03 -0.13 -0.04 1.67 1.44 3i8iL1 ARG 93 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 3i8iL1 ARG 93 HD3 -0.02 -0.00 0.07 -0.04 3.22 3.23 3i8iL1 GLU 94 H -0.03 0.03 -0.41 -0.55 8.60 7.65 3i8iL1 GLU 94 HA -0.02 0.14 0.58 -0.75 4.29 4.24 3i8iL1 GLU 94 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 3i8iL1 GLU 94 HB3 -0.03 -0.09 -0.05 -0.04 1.99 1.78 3i8iL1 GLU 94 HG2 -0.03 -0.12 -0.23 -0.04 2.34 1.91 3i8iL1 GLU 94 HG3 -0.02 0.12 -0.61 -0.04 2.34 1.79 3i8iL1 LYS 95 H -0.02 0.10 -0.25 -0.55 8.42 7.70 3i8iL1 LYS 95 HA -0.01 0.26 0.42 -0.75 4.32 4.24 3i8iL1 LYS 95 HB2 -0.01 -0.08 -0.09 -0.04 1.87 1.65 3i8iL1 LYS 95 HB3 -0.01 0.08 -0.03 -0.04 1.79 1.79 3i8iL1 LYS 95 HG2 -0.01 -0.16 -0.77 -0.04 1.46 0.47 3i8iL1 LYS 95 HG3 -0.01 0.19 -0.34 -0.04 1.46 1.25 3i8iL1 LYS 95 HD2 -0.01 -0.05 -0.11 -0.04 1.69 1.48 3i8iL1 LYS 95 HD3 -0.01 0.09 -0.12 -0.04 1.68 1.60 3i8iL1 LYS 95 HE2 -0.01 -0.01 -0.15 -0.04 2.99 2.77 3i8iL1 LYS 95 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.79 3i8iL1 VAL 96 H -0.01 0.21 0.04 -0.55 8.24 7.92 3i8iL1 VAL 96 HA -0.01 -0.01 0.29 -0.75 4.13 3.65 3i8iL1 VAL 96 HB 0.00 -0.01 -0.18 -0.04 2.12 1.89 3i8iL1 VAL 96 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3i8iL1 VAL 96 HG23 -0.01 -0.07 0.13 -0.04 0.95 0.97 3i8iL1 GLY 97 H -0.00 0.07 -0.49 -0.55 8.43 7.46 3i8iL1 GLY 97 HA2 0.00 0.08 0.49 -0.51 4.01 4.07 3i8iL1 GLY 97 HA3 0.00 0.75 0.16 -0.51 4.01 4.41 3i8iL1 ARG 98 H 0.01 0.22 -0.05 -0.55 8.46 8.08 3i8iL1 ARG 98 HA -0.00 0.04 0.64 -0.75 4.34 4.26 3i8iL1 ARG 98 HB2 -0.01 0.16 0.05 -0.04 1.90 2.06 3i8iL1 ARG 98 HB3 -0.00 0.06 -0.18 -0.04 1.80 1.63 3i8iL1 ARG 98 HG2 0.01 0.01 -0.08 -0.04 1.67 1.57 3i8iL1 ARG 98 HG3 0.00 0.04 -0.01 -0.04 1.67 1.66 3i8iL1 ARG 98 HD2 0.01 -0.07 0.15 -0.04 3.22 3.26 3i8iL1 ARG 98 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 3i8iL1 ILE 99 H 0.01 0.08 0.01 -0.55 8.25 7.80 3i8iL1 ILE 99 HA 0.03 0.26 0.76 -0.75 4.18 4.48 3i8iL1 ILE 99 HB 0.05 -0.29 0.36 -0.04 1.89 1.97 3i8iL1 ILE 99 HG12 0.01 0.09 0.04 -0.04 1.49 1.59 3i8iL1 ILE 99 HG13 0.02 0.03 -0.03 -0.04 1.21 1.19 3i8iL1 ILE 99 HG23 0.02 0.14 0.13 -0.04 0.93 1.18 3i8iL1 ILE 99 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 3i8iL1 THR 100 H 0.08 0.22 0.32 -0.55 8.28 8.35 3i8iL1 THR 100 HA 0.18 0.39 0.70 -0.75 4.39 4.90 3i8iL1 THR 100 HB 0.19 -0.14 0.03 -0.04 4.32 4.35 3i8iL1 THR 100 HG23 0.21 0.07 0.09 -0.04 1.22 1.55 3i8iL1 TRP 101 H 1.21 0.00 0.15 -0.55 7.97 8.78 3i8iL1 TRP 101 HA -0.02 0.02 0.47 -0.75 4.62 4.35 3i8iL1 TRP 101 HB2 -0.01 -0.01 0.26 -0.04 3.23 3.43 3i8iL1 TRP 101 HB3 -0.01 0.00 0.15 -0.04 3.23 3.33 3i8iL1 TRP 101 HD1 -0.01 0.00 0.28 -0.04 7.22 7.45 3i8iL1 TRP 101 HE1 -0.01 0.06 0.18 -0.04 10.20 10.39 3i8iL1 TRP 101 HE3 -0.01 -0.05 0.06 -0.04 7.59 7.55 3i8iL1 TRP 101 HZ2 -0.00 0.09 -0.00 -0.04 7.44 7.48 3i8iL1 TRP 101 HZ3 -0.01 0.04 0.01 -0.04 7.13 7.13 3i8iL1 TRP 101 HH2 -0.00 0.06 -0.03 -0.04 7.19 7.17 3i8iL1 GLU 102 H 0.18 -0.11 -2.22 -0.55 8.60 5.90 3i8iL1 GLU 102 HA -0.03 0.14 0.31 -0.75 4.29 3.96 3i8iL1 GLU 102 HB2 0.03 0.09 0.05 -0.04 2.09 2.22 3i8iL1 GLU 102 HB3 0.07 -0.04 0.17 -0.04 1.99 2.14 3i8iL1 GLU 102 HG2 0.02 -0.12 0.13 -0.04 2.34 2.33 3i8iL1 GLU 102 HG3 0.00 0.14 -0.10 -0.04 2.34 2.34 3i8iL1 GLN 103 H 0.03 0.12 0.12 -0.55 8.47 8.20 3i8iL1 GLN 103 HA -0.00 0.13 0.32 -0.75 4.36 4.06 3i8iL1 GLN 103 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 3i8iL1 GLN 103 HB3 -0.00 0.15 0.13 -0.04 2.02 2.25 3i8iL1 GLN 103 HG2 0.01 -0.10 0.15 -0.04 2.40 2.43 3i8iL1 GLN 103 HG3 0.01 -0.08 0.11 -0.04 2.39 2.39 3i8iL1 GLN 103 HE21 0.00 0.08 0.02 -0.04 6.97 7.03 3i8iL1 GLN 103 HE22 0.00 -0.07 0.01 -0.04 7.69 7.60 3i8iL1 VAL 104 H 0.06 -0.03 -0.79 -0.55 8.24 6.92 3i8iL1 VAL 104 HA 0.02 0.03 0.11 -0.75 4.13 3.54 3i8iL1 VAL 104 HB 0.19 -0.32 0.15 -0.04 2.12 2.09 3i8iL1 VAL 104 HG13 0.11 0.01 -0.06 -0.04 0.97 0.99 3i8iL1 VAL 104 HG23 0.07 0.01 -0.06 -0.04 0.95 0.92 3i8iL1 LEU 105 H 0.12 0.41 0.04 -0.55 8.37 8.40 3i8iL1 LEU 105 HA 0.06 0.02 0.08 -0.75 4.35 3.76 3i8iL1 LEU 105 HB2 0.09 0.03 0.02 -0.04 1.64 1.74 3i8iL1 LEU 105 HB3 0.20 -0.09 0.15 -0.04 1.64 1.86 3i8iL1 LEU 105 HG 0.07 0.51 0.28 -0.04 1.64 2.46 3i8iL1 LEU 105 HD13 -0.04 -0.49 0.12 -0.04 0.93 0.48 3i8iL1 LEU 105 HD23 0.13 -0.02 0.07 -0.04 0.89 1.04 3i8iL1 GLU 106 H 0.00 0.21 0.05 -0.55 8.60 8.32 3i8iL1 GLU 106 HA -0.00 0.01 0.22 -0.75 4.29 3.77 3i8iL1 GLU 106 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 3i8iL1 GLU 106 HB3 -0.02 0.09 -0.08 -0.04 1.99 1.94 3i8iL1 GLU 106 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 3i8iL1 GLU 106 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 3i8iL1 ILE 107 H -0.00 -0.03 -1.39 -0.55 8.25 6.27 3i8iL1 ILE 107 HA -0.03 -0.01 0.35 -0.75 4.18 3.73 3i8iL1 ILE 107 HB -0.02 0.61 0.32 -0.04 1.89 2.75 3i8iL1 ILE 107 HG12 -0.14 -0.16 -0.07 -0.04 1.49 1.08 3i8iL1 ILE 107 HG13 -0.06 -0.08 0.12 -0.04 1.21 1.15 3i8iL1 ILE 107 HG23 -0.05 -0.22 0.28 -0.04 0.93 0.90 3i8iL1 ILE 107 HD13 -0.09 0.05 -0.17 -0.04 0.88 0.62 3i8iL1 ALA 108 H -0.03 0.49 -0.01 -0.55 8.40 8.31 3i8iL1 ALA 108 HA -0.04 0.09 0.45 -0.75 4.34 4.08 3i8iL1 ALA 108 HB3 -0.04 -0.03 0.12 -0.04 1.41 1.41 3i8iL1 LYS 109 H -0.01 0.44 -0.55 -0.55 8.42 7.75 3i8iL1 LYS 109 HA 0.01 0.05 0.63 -0.75 4.32 4.25 3i8iL1 LYS 109 HB2 -0.00 -0.15 0.12 -0.04 1.87 1.80 3i8iL1 LYS 109 HB3 -0.01 0.83 0.27 -0.04 1.79 2.84 3i8iL1 LYS 109 HG2 0.00 0.10 -0.38 -0.04 1.46 1.14 3i8iL1 LYS 109 HG3 0.00 -0.08 -0.13 -0.04 1.46 1.20 3i8iL1 LYS 109 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 3i8iL1 LYS 109 HD3 -0.00 0.10 0.06 -0.04 1.68 1.80 3i8iL1 LYS 109 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3i8iL1 LYS 109 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 3i8iL1 GLN 110 H 0.00 0.29 0.09 -0.55 8.47 8.30 3i8iL1 GLN 110 HA 0.01 0.03 0.42 -0.75 4.36 4.07 3i8iL1 GLN 110 HB2 0.02 0.04 0.26 -0.04 2.15 2.43 3i8iL1 GLN 110 HB3 0.01 -0.00 0.18 -0.04 2.02 2.17 3i8iL1 GLN 110 HG2 0.00 0.10 0.21 -0.04 2.40 2.68 3i8iL1 GLN 110 HG3 0.01 -0.02 0.05 -0.04 2.39 2.38 3i8iL1 GLN 110 HE21 0.06 0.03 0.07 -0.04 6.97 7.09 3i8iL1 GLN 110 HE22 0.05 -0.01 0.10 -0.04 7.69 7.79 3i8iL1 LYS 111 H 0.01 1.00 -0.52 -0.55 8.42 8.35 3i8iL1 LYS 111 HA 0.02 0.05 0.26 -0.75 4.32 3.90 3i8iL1 LYS 111 HB2 0.02 -0.08 0.00 -0.04 1.87 1.78 3i8iL1 LYS 111 HB3 0.03 0.24 -0.08 -0.04 1.79 1.94 3i8iL1 LYS 111 HG2 0.01 0.03 -0.14 -0.04 1.46 1.32 3i8iL1 LYS 111 HG3 0.01 -0.05 -0.10 -0.04 1.46 1.28 3i8iL1 LYS 111 HD2 0.01 0.10 -1.28 -0.04 1.69 0.47 3i8iL1 LYS 111 HD3 -0.01 -0.27 -0.57 -0.04 1.68 0.79 3i8iL1 LYS 111 HE2 0.02 0.37 -1.38 -0.04 2.99 1.96 3i8iL1 LYS 111 HE3 -0.00 -0.11 -0.13 -0.04 2.99 2.70 3i8iL1 MET 112 H 0.01 0.16 0.23 -0.55 8.47 8.33 3i8iL1 MET 112 HA 0.01 -0.03 0.52 -0.75 4.52 4.26 3i8iL1 MET 112 HB2 0.01 -0.02 0.24 -0.04 2.15 2.34 3i8iL1 MET 112 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 3i8iL1 MET 112 HG2 0.01 -0.14 0.20 -0.04 2.63 2.65 3i8iL1 MET 112 HG3 0.01 0.63 0.34 -0.04 2.56 3.50 3i8iL1 MET 112 HE3 0.01 -0.00 -0.10 -0.04 2.10 1.97 3i8iL1 PRO 113 HA 0.01 0.01 0.28 -0.51 4.44 4.23 3i8iL1 PRO 113 HB2 0.02 0.01 -0.13 -0.04 2.28 2.14 3i8iL1 PRO 113 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 3i8iL1 PRO 113 HG2 0.02 0.05 -0.05 -0.04 2.03 2.00 3i8iL1 PRO 113 HG3 0.02 0.09 0.00 -0.04 2.03 2.10 3i8iL1 PRO 113 HD2 0.02 -0.27 0.18 -0.04 3.68 3.56 3i8iL1 PRO 113 HD3 0.02 0.13 0.08 -0.04 3.65 3.84 3i8iL1 ASP 114 H 0.01 0.11 -0.02 -0.55 8.40 7.96 3i8iL1 ASP 114 HA 0.01 0.06 0.31 -0.75 4.63 4.26 3i8iL1 ASP 114 HB2 0.01 -0.34 -0.01 -0.04 2.71 2.32 3i8iL1 ASP 114 HB3 0.01 0.48 0.68 -0.04 2.70 3.84 3i8iL1 LEU 115 H 0.01 0.12 0.14 -0.55 8.37 8.09 3i8iL1 LEU 115 HA 0.01 0.21 0.70 -0.75 4.35 4.52 3i8iL1 LEU 115 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 3i8iL1 LEU 115 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 3i8iL1 LEU 115 HG 0.01 -0.17 0.05 -0.04 1.64 1.48 3i8iL1 LEU 115 HD13 0.01 0.05 -0.49 -0.04 0.93 0.46 3i8iL1 LEU 115 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 3i8iL1 ASN 116 H 0.01 -0.15 0.02 -0.55 8.53 7.86 3i8iL1 ASN 116 HA 0.01 0.06 0.14 -0.75 4.76 4.21 3i8iL1 ASN 116 HB2 0.01 0.64 0.80 -0.04 2.88 4.28 3i8iL1 ASN 116 HB3 0.01 -0.07 0.26 -0.04 2.79 2.95 3i8iL1 ASN 116 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 3i8iL1 ASN 116 HD22 0.01 0.15 0.07 -0.04 7.74 7.92 3i8iL1 THR 117 H 0.01 0.11 -0.04 -0.55 8.28 7.82 3i8iL1 THR 117 HA 0.01 0.07 0.38 -0.75 4.39 4.09 3i8iL1 THR 117 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 3i8iL1 THR 117 HG23 0.01 0.11 0.22 -0.04 1.22 1.51 3i8iL1 THR 118 H 0.01 0.16 0.12 -0.55 8.28 8.03 3i8iL1 THR 118 HA 0.01 0.31 0.90 -0.75 4.39 4.87 3i8iL1 THR 118 HB 0.01 0.02 0.10 -0.04 4.32 4.41 3i8iL1 THR 118 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.97 3i8iL1 ASP 119 H 0.01 0.04 -0.06 -0.55 8.40 7.84 3i8iL1 ASP 119 HA 0.01 0.07 0.48 -0.75 4.63 4.44 3i8iL1 ASP 119 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 3i8iL1 ASP 119 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 3i8iL1 LEU 120 H 0.01 0.15 0.22 -0.55 8.37 8.20 3i8iL1 LEU 120 HA 0.02 -0.05 0.46 -0.75 4.35 4.02 3i8iL1 LEU 120 HB2 0.01 0.06 0.22 -0.04 1.64 1.89 3i8iL1 LEU 120 HB3 0.01 0.00 0.08 -0.04 1.64 1.70 3i8iL1 LEU 120 HG 0.02 -0.06 -0.04 -0.04 1.64 1.52 3i8iL1 LEU 120 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3i8iL1 LEU 120 HD23 0.01 0.00 0.10 -0.04 0.89 0.96 3i8iL1 GLU 121 H 0.03 -0.19 0.24 -0.55 8.60 8.14 3i8iL1 GLU 121 HA 0.06 -0.05 0.27 -0.75 4.29 3.82 3i8iL1 GLU 121 HB2 0.03 0.88 0.97 -0.04 2.09 3.93 3i8iL1 GLU 121 HB3 0.03 -0.03 0.17 -0.04 1.99 2.13 3i8iL1 GLU 121 HG2 0.06 -0.08 -0.03 -0.04 2.34 2.25 3i8iL1 GLU 121 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 3i8iL1 ALA 122 H 0.03 -0.46 0.19 -0.55 8.40 7.61 3i8iL1 ALA 122 HA 0.02 0.13 0.62 -0.75 4.34 4.35 3i8iL1 ALA 122 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.30 3i8iL1 ALA 123 H 0.01 0.30 0.06 -0.55 8.40 8.23 3i8iL1 ALA 123 HA 0.01 0.05 0.43 -0.75 4.34 4.07 3i8iL1 ALA 123 HB3 0.01 0.03 0.17 -0.04 1.41 1.58 3i8iL1 ALA 124 H 0.02 -0.31 -1.11 -0.55 8.40 6.45 3i8iL1 ALA 124 HA 0.03 0.18 0.48 -0.75 4.34 4.27 3i8iL1 ALA 124 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 3i8iL1 ARG 125 H 0.04 0.08 0.04 -0.55 8.46 8.06 3i8iL1 ARG 125 HA -0.02 -0.03 0.34 -0.75 4.34 3.87 3i8iL1 ARG 125 HB2 -0.00 0.29 -0.03 -0.04 1.90 2.12 3i8iL1 ARG 125 HB3 -0.02 0.05 0.09 -0.04 1.80 1.88 3i8iL1 ARG 125 HG2 -0.01 -0.10 -0.06 -0.04 1.67 1.46 3i8iL1 ARG 125 HG3 -0.03 0.09 -0.05 -0.04 1.67 1.64 3i8iL1 ARG 125 HD2 -0.08 -0.09 0.02 -0.04 3.22 3.03 3i8iL1 ARG 125 HD3 -0.14 -0.02 0.00 -0.04 3.22 3.03 3i8iL1 MET 126 H -0.00 0.55 0.24 -0.55 8.47 8.71 3i8iL1 MET 126 HA -0.00 0.04 0.32 -0.75 4.52 4.12 3i8iL1 MET 126 HB2 0.00 0.19 -0.09 -0.04 2.15 2.21 3i8iL1 MET 126 HB3 0.00 -0.01 -0.02 -0.04 2.03 1.96 3i8iL1 MET 126 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 3i8iL1 MET 126 HG3 0.00 -0.03 0.06 -0.04 2.56 2.55 3i8iL1 MET 126 HE3 0.00 -0.03 0.19 -0.04 2.10 2.22 3i8iL1 ILE 127 H 0.00 0.29 -0.16 -0.55 8.25 7.83 3i8iL1 ILE 127 HA -0.00 0.03 0.42 -0.75 4.18 3.88 3i8iL1 ILE 127 HB -0.00 0.05 0.04 -0.04 1.89 1.94 3i8iL1 ILE 127 HG12 -0.01 0.16 0.09 -0.04 1.49 1.69 3i8iL1 ILE 127 HG13 -0.01 -0.30 0.14 -0.04 1.21 1.00 3i8iL1 ILE 127 HG23 -0.02 -0.05 -0.10 -0.04 0.93 0.72 3i8iL1 ILE 127 HD13 0.00 0.05 0.04 -0.04 0.88 0.93 3i8iL1 ALA 128 H -0.01 1.35 -0.11 -0.55 8.40 9.09 3i8iL1 ALA 128 HA -0.01 -0.17 0.36 -0.75 4.34 3.77 3i8iL1 ALA 128 HB3 -0.03 -0.05 0.02 -0.04 1.41 1.31 3i8iL1 GLY 129 H -0.01 0.99 -0.36 -0.55 8.43 8.50 3i8iL1 GLY 129 HA2 -0.02 -0.05 0.27 -0.51 4.01 3.71 3i8iL1 GLY 129 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 3i8iL1 SER 130 H -0.01 0.36 -0.71 -0.55 8.46 7.56 3i8iL1 SER 130 HA -0.00 0.22 0.78 -0.75 4.49 4.74 3i8iL1 SER 130 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 3i8iL1 SER 130 HB3 0.01 -0.15 0.01 -0.04 3.93 3.76 3i8iL1 ALA 131 H -0.00 0.07 0.01 -0.55 8.40 7.93 3i8iL1 ALA 131 HA 0.00 0.14 0.28 -0.75 4.34 4.00 3i8iL1 ALA 131 HB3 -0.00 -0.04 -0.00 -0.04 1.41 1.33 3i8iL1 ARG 132 H -0.01 0.02 -0.06 -0.55 8.46 7.85 3i8iL1 ARG 132 HA -0.02 -0.04 0.39 -0.75 4.34 3.93 3i8iL1 ARG 132 HB2 -0.03 -0.15 0.11 -0.04 1.90 1.79 3i8iL1 ARG 132 HB3 -0.03 0.38 0.21 -0.04 1.80 2.32 3i8iL1 ARG 132 HG2 -0.05 -0.15 -0.08 -0.04 1.67 1.35 3i8iL1 ARG 132 HG3 -0.07 -0.14 -0.03 -0.04 1.67 1.39 3i8iL1 ARG 132 HD2 -0.04 0.19 -0.20 -0.04 3.22 3.13 3i8iL1 ARG 132 HD3 -0.05 0.04 -0.21 -0.04 3.22 2.96 3i8iL1 SER 133 H -0.02 0.50 -0.24 -0.55 8.46 8.16 3i8iL1 SER 133 HA -0.02 -0.11 0.13 -0.75 4.49 3.73 3i8iL1 SER 133 HB2 -0.02 -0.14 -0.05 -0.04 3.95 3.70 3i8iL1 SER 133 HB3 -0.01 0.24 -0.12 -0.04 3.93 3.99 3i8iL1 MET 134 H -0.01 0.41 -1.03 -0.55 8.47 7.30 3i8iL1 MET 134 HA -0.01 -0.03 0.67 -0.75 4.52 4.40 3i8iL1 MET 134 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 3i8iL1 MET 134 HB3 -0.01 0.09 0.22 -0.04 2.03 2.29 3i8iL1 MET 134 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.52 3i8iL1 MET 134 HG3 -0.01 0.07 -0.25 -0.04 2.56 2.33 3i8iL1 MET 134 HE3 0.00 0.00 -0.09 -0.04 2.10 1.97 3i8iL1 GLY 135 H -0.01 0.12 0.21 -0.55 8.43 8.20 3i8iL1 GLY 135 HA2 -0.02 -0.09 0.46 -0.51 4.01 3.86 3i8iL1 GLY 135 HA3 -0.02 0.04 0.31 -0.51 4.01 3.82 3i8iL1 VAL 136 H -0.02 0.08 -0.03 -0.55 8.24 7.72 3i8iL1 VAL 136 HA -0.02 -0.04 0.28 -0.75 4.13 3.60 3i8iL1 VAL 136 HB -0.02 -0.02 -0.06 -0.04 2.12 1.98 3i8iL1 VAL 136 HG13 -0.02 0.34 0.01 -0.04 0.97 1.26 3i8iL1 VAL 136 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 3i8iL1 GLU 137 H -0.02 0.38 -0.15 -0.55 8.60 8.26 3i8iL1 GLU 137 HA -0.03 0.14 0.29 -0.75 4.29 3.94 3i8iL1 GLU 137 HB2 -0.03 0.52 -0.14 -0.04 2.09 2.40 3i8iL1 GLU 137 HB3 -0.04 -0.05 -0.10 -0.04 1.99 1.75 3i8iL1 GLU 137 HG2 -0.03 -0.01 -0.29 -0.04 2.34 1.97 3i8iL1 GLU 137 HG3 -0.04 -0.10 -0.19 -0.04 2.34 1.96 3i8iL1 VAL 138 H -0.05 -0.05 0.00 -0.55 8.24 7.60 3i8iL1 VAL 138 HA -0.03 0.27 0.72 -0.75 4.13 4.33 3i8iL1 VAL 138 HB -0.05 -0.13 0.11 -0.04 2.12 2.01 3i8iL1 VAL 138 HG13 -0.01 0.11 -0.27 -0.04 0.97 0.76 3i8iL1 VAL 138 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 3i8iL1 VAL 139 H -0.12 -0.04 -0.01 -0.55 8.24 7.52 3i8iL1 VAL 139 HA -0.23 -0.03 0.30 -0.75 4.13 3.40 3i8iL1 VAL 139 HB -0.08 0.93 0.80 -0.04 2.12 3.72 3i8iL1 VAL 139 HG13 -0.08 -0.04 -0.43 -0.04 0.97 0.37 3i8iL1 VAL 139 HG23 -0.13 -0.00 0.02 -0.04 0.95 0.80 3i8iL1 GLY 140 H -0.58 0.33 0.21 -0.55 8.43 7.84 3i8iL1 GLY 140 HA2 -1.17 0.11 0.87 -0.51 4.01 3.31 3i8iL1 GLY 140 HA3 -2.89 0.01 0.38 -0.51 4.01 0.99 3i8iL1 ALA 141 H 0.35 0.29 0.08 -0.55 8.40 8.57 3i8iL1 ALA 141 HA 0.09 0.05 0.28 -0.75 4.34 4.00 3i8iL1 ALA 141 HB3 -0.06 0.11 0.26 -0.04 1.41 1.67 3i8iL1 PRO 142 HA -0.00 0.01 0.25 -0.51 4.44 4.19 3i8iL1 PRO 142 HB2 0.02 0.09 0.20 -0.04 2.28 2.55 3i8iL1 PRO 142 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 3i8iL1 PRO 142 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 3i8iL1 PRO 142 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 3i8iL1 PRO 142 HD2 0.05 0.11 0.27 -0.04 3.68 4.07 3i8iL1 PRO 142 HD3 0.08 0.17 0.17 -0.04 3.65 4.02 3i8iL1 GLU 143 H -0.02 0.05 0.21 -0.55 8.60 8.29 3i8iL1 GLU 143 HA -0.02 -0.07 0.44 -0.75 4.29 3.89 3i8iL1 GLU 143 HB2 -0.01 0.10 -0.18 -0.04 2.09 1.95 3i8iL1 GLU 143 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 3i8iL1 GLU 143 HG2 -0.05 0.01 0.02 -0.04 2.34 2.27 3i8iL1 GLU 143 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 3i8iL1 VAL 144 H 0.03 0.05 0.07 -0.55 8.24 7.83 3i8iL1 VAL 144 HA 0.05 0.04 0.30 -0.75 4.13 3.77 3i8iL1 VAL 144 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 3i8iL1 VAL 144 HG13 0.01 -0.18 0.06 -0.04 0.97 0.82 3i8iL1 VAL 144 HG23 0.03 0.08 -0.12 -0.04 0.95 0.89 3i8iL1 LYS 145 H 0.01 -0.08 -0.12 -0.55 8.42 7.67 3i8iL1 LYS 145 HA 0.01 -0.11 0.32 -0.75 4.32 3.78 3i8iL1 LYS 145 HB2 0.01 0.37 0.56 -0.04 1.87 2.77 3i8iL1 LYS 145 HB3 0.01 -0.11 0.01 -0.04 1.79 1.65 3i8iL1 LYS 145 HG2 0.01 0.57 -0.22 -0.04 1.46 1.78 3i8iL1 LYS 145 HG3 0.01 -0.06 -0.00 -0.04 1.46 1.37 3i8iL1 LYS 145 HD2 0.00 -0.15 -0.02 -0.04 1.69 1.49 3i8iL1 LYS 145 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.62 3i8iL1 LYS 145 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 3i8iL1 LYS 145 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 3i8iL1 ASP 146 H 0.00 0.07 0.07 -0.55 8.40 7.99 3i8iL1 ASP 146 HA 0.01 0.09 0.17 -0.75 4.63 4.15 3i8iL1 ASP 146 HB2 0.00 -0.31 0.25 -0.04 2.71 2.61 3i8iL1 ASP 146 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 3i8iL1 ALA 147 H 0.00 0.14 0.04 -0.55 8.40 8.04 3i8iL1 ALA 147 HA 0.00 0.05 0.21 -0.75 4.34 3.86 3i8iL1 ALA 147 HB3 0.00 0.04 0.13 -0.04 1.41 1.55