============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 5 1.000 12.037 16.242 45.968 -99.200 -91.000 PHE 19 1.000 23.492 21.153 54.504 -99.200 -91.000 TRP 20 1.040 18.340 26.798 52.957 -99.200 -91.000 TRP6 20 1.020 18.272 28.033 54.966 -99.200 -91.000 TYR 21 0.840 12.873 23.956 50.934 -99.200 -91.000 TYR 24 0.840 9.614 25.058 56.660 -99.200 -91.000 TYR 27 0.840 2.291 15.920 56.385 -99.200 -91.000 TRP 30 1.040 12.025 8.558 55.483 -99.200 -91.000 TRP6 30 1.020 12.991 8.638 53.328 -99.200 -91.000 HIS 33 0.900 0.419 11.311 62.523 -99.200 -91.000 PHE 45 1.000 -1.151 16.374 52.888 -99.200 -91.000 HIS 47 0.900 8.042 14.798 46.658 -99.200 -91.000 TYR 51 0.840 8.409 10.631 45.714 -99.200 -91.000 TYR 64 0.840 12.964 12.050 37.765 -99.200 -91.000 TYR 66 0.840 16.521 16.221 35.169 -99.200 -91.000 PHE 96 1.000 9.877 22.146 48.550 -99.200 -91.000 TYR 103 0.840 12.642 28.291 54.243 -99.200 -91.000 TYR 108 0.840 5.851 26.922 60.565 -99.200 -91.000 TRP 109 1.040 16.136 23.474 61.007 -99.200 -91.000 TRP6 109 1.020 16.289 22.605 58.810 -99.200 -91.000 TYR 111 0.840 5.708 23.563 64.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijlA1 SER 1 HA 0.07 0.15 -0.04 -0.75 4.49 3.91 1ijlA1 SER 1 HB2 0.04 -0.01 0.04 -0.04 3.95 3.99 1ijlA1 SER 1 HB3 -0.01 0.19 -0.41 -0.04 3.93 3.66 1ijlA1 LEU 2 H 0.17 0.52 0.24 -0.55 8.37 8.76 1ijlA1 LEU 2 HA 0.40 0.05 0.41 -0.75 4.35 4.45 1ijlA1 LEU 2 HB2 0.21 0.00 0.11 -0.04 1.64 1.92 1ijlA1 LEU 2 HB3 0.29 -0.02 0.08 -0.04 1.64 1.95 1ijlA1 LEU 2 HG 0.27 0.13 0.25 -0.04 1.64 2.24 1ijlA1 LEU 2 HD13 0.49 -0.00 0.04 -0.04 0.93 1.41 1ijlA1 LEU 2 HD23 0.46 0.01 0.04 -0.04 0.89 1.36 1ijlA1 ILE 3 H 0.10 0.15 -0.40 -0.55 8.25 7.55 1ijlA1 ILE 3 HA 0.07 0.07 0.43 -0.75 4.18 4.00 1ijlA1 ILE 3 HB 0.04 0.05 -0.08 -0.04 1.89 1.86 1ijlA1 ILE 3 HG12 0.06 -0.01 0.03 -0.04 1.49 1.53 1ijlA1 ILE 3 HG13 0.05 -0.02 -0.01 -0.04 1.21 1.20 1ijlA1 ILE 3 HG23 0.04 0.01 0.02 -0.04 0.93 0.95 1ijlA1 ILE 3 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1ijlA1 GLN 4 H 0.06 0.33 -0.14 -0.55 8.47 8.17 1ijlA1 GLN 4 HA 0.09 0.02 0.48 -0.75 4.36 4.19 1ijlA1 GLN 4 HB2 -0.11 0.34 0.16 -0.04 2.15 2.50 1ijlA1 GLN 4 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.92 1ijlA1 GLN 4 HG2 0.03 -0.04 0.02 -0.04 2.40 2.37 1ijlA1 GLN 4 HG3 -0.08 -0.07 0.04 -0.04 2.39 2.24 1ijlA1 GLN 4 HE21 -0.23 0.63 0.18 -0.04 6.97 7.51 1ijlA1 GLN 4 HE22 0.01 -0.08 0.04 -0.04 7.69 7.62 1ijlA1 PHE 5 H 0.33 0.68 -0.01 -0.55 8.34 8.79 1ijlA1 PHE 5 HA 0.12 0.01 0.36 -0.75 4.62 4.36 1ijlA1 PHE 5 HB2 0.26 0.08 0.04 -0.04 3.15 3.49 1ijlA1 PHE 5 HB3 0.15 0.07 0.12 -0.04 3.06 3.36 1ijlA1 PHE 5 HD2 0.06 -0.02 0.04 -0.04 7.28 7.31 1ijlA1 PHE 5 HE2 -0.26 0.03 -0.03 -0.04 7.38 7.08 1ijlA1 PHE 5 HZ -0.46 0.01 -0.06 -0.04 7.32 6.77 1ijlA1 GLU 6 H 0.12 0.50 -0.41 -0.55 8.60 8.27 1ijlA1 GLU 6 HA -0.20 -0.03 0.42 -0.75 4.29 3.72 1ijlA1 GLU 6 HB2 0.03 0.27 0.20 -0.04 2.09 2.55 1ijlA1 GLU 6 HB3 0.02 0.17 0.12 -0.04 1.99 2.27 1ijlA1 GLU 6 HG2 -0.03 -0.09 0.01 -0.04 2.34 2.20 1ijlA1 GLU 6 HG3 -0.06 -0.07 0.05 -0.04 2.34 2.22 1ijlA1 THR 7 H 0.05 0.39 -0.21 -0.55 8.28 7.97 1ijlA1 THR 7 HA 0.03 0.02 0.56 -0.75 4.39 4.25 1ijlA1 THR 7 HB 0.09 0.08 0.10 -0.04 4.32 4.55 1ijlA1 THR 7 HG23 0.09 -0.02 0.01 -0.04 1.22 1.26 1ijlA1 LEU 8 H 0.04 0.58 -0.21 -0.55 8.37 8.24 1ijlA1 LEU 8 HA -0.04 0.03 0.47 -0.75 4.35 4.05 1ijlA1 LEU 8 HB2 0.11 0.19 0.14 -0.04 1.64 2.04 1ijlA1 LEU 8 HB3 0.08 0.01 -0.08 -0.04 1.64 1.61 1ijlA1 LEU 8 HG -0.13 -0.04 -0.02 -0.04 1.64 1.41 1ijlA1 LEU 8 HD13 -0.52 0.00 -0.11 -0.04 0.93 0.26 1ijlA1 LEU 8 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 1ijlA1 ILE 9 H -0.06 0.42 -0.21 -0.55 8.25 7.85 1ijlA1 ILE 9 HA -0.00 0.04 0.46 -0.75 4.18 3.92 1ijlA1 ILE 9 HB -0.11 0.05 0.13 -0.04 1.89 1.92 1ijlA1 ILE 9 HG12 -0.14 -0.04 0.01 -0.04 1.49 1.29 1ijlA1 ILE 9 HG13 -0.40 0.50 0.17 -0.04 1.21 1.43 1ijlA1 ILE 9 HG23 -0.08 -0.00 -0.13 -0.04 0.93 0.68 1ijlA1 ILE 9 HD13 -0.71 -0.03 -0.05 -0.04 0.88 0.05 1ijlA1 MET 10 H -0.00 0.28 -0.21 -0.55 8.47 7.99 1ijlA1 MET 10 HA 0.04 0.11 0.52 -0.75 4.52 4.44 1ijlA1 MET 10 HB2 0.03 0.10 0.09 -0.04 2.15 2.34 1ijlA1 MET 10 HB3 0.05 -0.03 0.01 -0.04 2.03 2.01 1ijlA1 MET 10 HG2 0.05 -0.01 0.15 -0.04 2.63 2.77 1ijlA1 MET 10 HG3 0.01 0.32 0.25 -0.04 2.56 3.10 1ijlA1 MET 10 HE3 0.04 0.01 0.03 -0.04 2.10 2.14 1ijlA1 LYS 11 H 0.02 0.35 -0.25 -0.55 8.42 7.99 1ijlA1 LYS 11 HA 0.03 0.06 0.46 -0.75 4.32 4.12 1ijlA1 LYS 11 HB2 0.01 0.03 0.17 -0.04 1.87 2.04 1ijlA1 LYS 11 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.70 1ijlA1 LYS 11 HG2 0.06 -0.04 -0.00 -0.04 1.46 1.44 1ijlA1 LYS 11 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 1ijlA1 LYS 11 HD2 0.08 0.01 -0.11 -0.04 1.69 1.62 1ijlA1 LYS 11 HD3 0.11 -0.03 -0.08 -0.04 1.68 1.64 1ijlA1 LYS 11 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.99 1ijlA1 LYS 11 HE3 0.12 -0.01 -0.04 -0.04 2.99 3.02 1ijlA1 VAL 12 H 0.01 0.58 -0.04 -0.55 8.24 8.25 1ijlA1 VAL 12 HA 0.01 0.15 0.63 -0.75 4.13 4.17 1ijlA1 VAL 12 HB 0.01 0.03 0.09 -0.04 2.12 2.21 1ijlA1 VAL 12 HG13 -0.00 -0.01 -0.24 -0.04 0.97 0.68 1ijlA1 VAL 12 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.89 1ijlA1 VAL 13 H 0.02 0.38 0.07 -0.55 8.24 8.16 1ijlA1 VAL 13 HA 0.02 0.09 0.57 -0.75 4.13 4.05 1ijlA1 VAL 13 HB 0.03 0.03 -0.03 -0.04 2.12 2.10 1ijlA1 VAL 13 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 1ijlA1 VAL 13 HG23 0.05 -0.00 0.10 -0.04 0.95 1.06 1ijlA1 LYS 14 H 0.02 0.13 -0.42 -0.55 8.42 7.60 1ijlA1 LYS 14 HA 0.03 0.37 0.38 -0.75 4.32 4.34 1ijlA1 LYS 14 HB2 0.00 0.13 0.05 -0.04 1.87 2.01 1ijlA1 LYS 14 HB3 0.01 -0.11 0.17 -0.04 1.79 1.82 1ijlA1 LYS 14 HG2 0.02 0.15 -0.08 -0.04 1.46 1.51 1ijlA1 LYS 14 HG3 0.01 0.09 -0.41 -0.04 1.46 1.10 1ijlA1 LYS 14 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1ijlA1 LYS 14 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 1ijlA1 LYS 14 HE2 0.01 0.08 0.01 -0.04 2.99 3.05 1ijlA1 LYS 14 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1ijlA1 LYS 15 H 0.06 0.25 -0.04 -0.55 8.42 8.13 1ijlA1 LYS 15 HA 0.12 0.12 0.54 -0.75 4.32 4.35 1ijlA1 LYS 15 HB2 0.06 0.01 -0.31 -0.04 1.87 1.58 1ijlA1 LYS 15 HB3 0.19 -0.06 -0.13 -0.04 1.79 1.75 1ijlA1 LYS 15 HG2 -0.04 -0.01 0.12 -0.04 1.46 1.49 1ijlA1 LYS 15 HG3 -0.10 0.22 -0.23 -0.04 1.46 1.32 1ijlA1 LYS 15 HD2 -0.47 -0.00 -0.08 -0.04 1.69 1.10 1ijlA1 LYS 15 HD3 -0.91 -0.08 -0.04 -0.04 1.68 0.61 1ijlA1 LYS 15 HE2 -0.38 -0.01 0.02 -0.04 2.99 2.57 1ijlA1 LYS 15 HE3 -0.37 0.06 -0.00 -0.04 2.99 2.64 1ijlA1 SER 16 H 0.43 0.20 0.05 -0.55 8.46 8.60 1ijlA1 SER 16 HA 0.13 0.13 0.64 -0.75 4.49 4.64 1ijlA1 SER 16 HB2 0.20 0.12 0.07 -0.04 3.95 4.29 1ijlA1 SER 16 HB3 0.18 0.02 0.12 -0.04 3.93 4.20 1ijlA1 GLY 17 H 0.06 0.27 0.17 -0.55 8.43 8.39 1ijlA1 GLY 17 HA2 0.34 0.13 0.39 -0.51 4.01 4.37 1ijlA1 GLY 17 HA3 0.01 0.14 0.28 -0.51 4.01 3.92 1ijlA1 MET 18 H -0.08 0.10 -0.08 -0.55 8.47 7.86 1ijlA1 MET 18 HA -0.06 0.15 0.42 -0.75 4.52 4.28 1ijlA1 MET 18 HB2 -0.23 0.02 0.09 -0.04 2.15 1.98 1ijlA1 MET 18 HB3 -0.69 -0.02 0.08 -0.04 2.03 1.36 1ijlA1 MET 18 HG2 -0.73 0.03 -0.15 -0.04 2.63 1.74 1ijlA1 MET 18 HG3 -0.22 0.03 0.06 -0.04 2.56 2.38 1ijlA1 MET 18 HE3 -0.09 0.00 -0.00 -0.04 2.10 1.97 1ijlA1 PHE 19 H -0.07 0.08 -0.36 -0.55 8.34 7.44 1ijlA1 PHE 19 HA -0.03 0.24 0.38 -0.75 4.62 4.45 1ijlA1 PHE 19 HB2 -0.52 -0.01 -0.01 -0.04 3.15 2.57 1ijlA1 PHE 19 HB3 -0.65 0.06 0.08 -0.04 3.06 2.52 1ijlA1 PHE 19 HD2 -0.11 0.02 -0.05 -0.04 7.28 7.10 1ijlA1 PHE 19 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.29 1ijlA1 PHE 19 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 1ijlA1 TRP 20 H 0.20 0.02 -0.41 -0.55 7.97 7.23 1ijlA1 TRP 20 HA -0.14 0.23 0.96 -0.75 4.62 4.92 1ijlA1 TRP 20 HB2 -0.15 0.26 0.04 -0.04 3.23 3.33 1ijlA1 TRP 20 HB3 -0.74 -0.04 -0.02 -0.04 3.23 2.39 1ijlA1 TRP 20 HD1 -0.05 -0.15 0.03 -0.04 7.22 7.01 1ijlA1 TRP 20 HE1 -0.09 -0.00 -0.00 -0.04 10.20 10.06 1ijlA1 TRP 20 HE3 -0.07 -0.05 0.12 -0.04 7.59 7.56 1ijlA1 TRP 20 HZ2 -0.12 -0.00 -0.01 -0.04 7.44 7.28 1ijlA1 TRP 20 HZ3 -0.13 -0.05 0.01 -0.04 7.13 6.92 1ijlA1 TRP 20 HH2 -0.12 -0.01 -0.00 -0.04 7.19 7.02 1ijlA1 TYR 21 H 0.36 0.33 -0.01 -0.55 8.29 8.41 1ijlA1 TYR 21 HA 0.26 0.17 0.94 -0.75 4.56 5.18 1ijlA1 TYR 21 HB2 -0.09 0.08 0.06 -0.04 3.06 3.07 1ijlA1 TYR 21 HB3 -0.18 -0.02 0.13 -0.04 2.98 2.87 1ijlA1 TYR 21 HD2 -0.34 -0.04 -0.08 -0.04 7.15 6.65 1ijlA1 TYR 21 HE2 -0.34 -0.02 -0.14 -0.04 6.85 6.31 1ijlA1 SER 22 H 0.37 0.13 -0.06 -0.55 8.46 8.35 1ijlA1 SER 22 HA 0.14 0.15 0.61 -0.75 4.49 4.64 1ijlA1 SER 22 HB2 0.08 -0.04 0.18 -0.04 3.95 4.13 1ijlA1 SER 22 HB3 0.10 -0.07 0.11 -0.04 3.93 4.02 1ijlA1 ALA 23 H -0.13 -0.03 -0.33 -0.55 8.40 7.35 1ijlA1 ALA 23 HA -0.19 0.24 0.65 -0.75 4.34 4.29 1ijlA1 ALA 23 HB3 -0.92 -0.01 -0.02 -0.04 1.41 0.42 1ijlA1 TYR 24 H 0.13 0.40 -0.04 -0.55 8.29 8.24 1ijlA1 TYR 24 HA 0.01 0.25 0.89 -0.75 4.56 4.96 1ijlA1 TYR 24 HB2 0.25 0.03 -0.05 -0.04 3.06 3.24 1ijlA1 TYR 24 HB3 0.15 -0.02 0.07 -0.04 2.98 3.15 1ijlA1 TYR 24 HD2 0.15 0.01 -0.24 -0.04 7.15 7.03 1ijlA1 TYR 24 HE2 -0.38 -0.16 -0.21 -0.04 6.85 6.06 1ijlA1 GLY 25 H -0.34 0.56 0.29 -0.55 8.43 8.38 1ijlA1 GLY 25 HA2 -0.32 0.07 0.38 -0.51 4.01 3.64 1ijlA1 GLY 25 HA3 -0.13 -0.22 0.46 -0.51 4.01 3.60 1ijlA1 CYS 26 H 0.03 -0.10 0.22 -0.55 8.50 8.11 1ijlA1 CYS 26 HA -0.01 0.29 0.81 -0.75 4.58 4.92 1ijlA1 CYS 26 HB2 0.09 -0.10 -0.01 -0.04 2.97 2.91 1ijlA1 CYS 26 HB3 -0.19 0.29 0.07 -0.04 2.97 3.10 1ijlA1 TYR 27 H 0.21 -0.16 0.07 -0.55 8.29 7.86 1ijlA1 TYR 27 HA 0.10 0.33 0.92 -0.75 4.56 5.15 1ijlA1 TYR 27 HB2 0.16 -0.06 0.02 -0.04 3.06 3.13 1ijlA1 TYR 27 HB3 0.14 0.03 -0.18 -0.04 2.98 2.92 1ijlA1 TYR 27 HD2 0.09 -0.06 -0.18 -0.04 7.15 6.96 1ijlA1 TYR 27 HE2 0.08 0.01 -0.50 -0.04 6.85 6.39 1ijlA1 CYS 28 H 0.23 0.12 0.05 -0.55 8.50 8.36 1ijlA1 CYS 28 HA 0.23 0.06 0.64 -0.75 4.58 4.76 1ijlA1 CYS 28 HB2 0.33 0.15 0.26 -0.04 2.97 3.67 1ijlA1 CYS 28 HB3 0.27 0.18 0.11 -0.04 2.97 3.49 1ijlA1 GLY 29 H 0.14 0.37 0.23 -0.55 8.43 8.63 1ijlA1 GLY 29 HA2 0.15 -0.02 0.25 -0.51 4.01 3.88 1ijlA1 GLY 29 HA3 0.09 0.17 0.38 -0.51 4.01 4.14 1ijlA1 TRP 30 H 0.31 0.11 0.10 -0.55 7.97 7.95 1ijlA1 TRP 30 HA 0.08 0.02 0.52 -0.75 4.62 4.49 1ijlA1 TRP 30 HB2 0.04 -0.04 0.14 -0.04 3.23 3.34 1ijlA1 TRP 30 HB3 0.03 0.01 0.09 -0.04 3.23 3.32 1ijlA1 TRP 30 HD1 0.04 0.01 -0.13 -0.04 7.22 7.09 1ijlA1 TRP 30 HE1 0.05 -0.01 -0.01 -0.04 10.20 10.19 1ijlA1 TRP 30 HE3 0.08 -0.00 -0.01 -0.04 7.59 7.62 1ijlA1 TRP 30 HZ2 0.07 -0.02 0.01 -0.04 7.44 7.46 1ijlA1 TRP 30 HZ3 0.12 -0.03 0.00 -0.04 7.13 7.18 1ijlA1 TRP 30 HH2 0.10 -0.05 0.01 -0.04 7.19 7.21 1ijlA1 GLY 31 H -0.52 0.06 0.24 -0.55 8.43 7.67 1ijlA1 GLY 31 HA2 -0.12 -0.03 0.36 -0.51 4.01 3.71 1ijlA1 GLY 31 HA3 0.02 0.05 0.64 -0.51 4.01 4.22 1ijlA1 GLY 32 H 0.01 0.10 0.11 -0.55 8.43 8.10 1ijlA1 GLY 32 HA2 -0.28 0.26 0.41 -0.51 4.01 3.90 1ijlA1 GLY 32 HA3 -0.16 0.08 0.62 -0.51 4.01 4.04 1ijlA1 HIS 33 H -0.59 0.56 0.24 -0.55 8.41 8.07 1ijlA1 HIS 33 HA 0.02 0.03 0.57 -0.75 4.63 4.50 1ijlA1 HIS 33 HB2 -0.05 -0.04 -0.34 -0.04 3.26 2.80 1ijlA1 HIS 33 HB3 -0.07 0.10 -0.02 -0.04 3.20 3.16 1ijlA1 HIS 33 HD2 0.03 -0.04 0.10 -0.04 6.97 7.01 1ijlA1 HIS 33 HE1 0.02 0.20 -0.14 -0.04 7.75 7.78 1ijlA1 GLY 34 H -0.35 0.20 0.01 -0.55 8.43 7.73 1ijlA1 GLY 34 HA2 0.04 0.04 -0.07 -0.51 4.01 3.50 1ijlA1 GLY 34 HA3 0.07 0.02 0.49 -0.51 4.01 4.08 1ijlA1 ARG 35 H 0.08 0.18 0.13 -0.55 8.46 8.30 1ijlA1 ARG 35 HA 0.03 0.20 0.89 -0.75 4.34 4.70 1ijlA1 ARG 35 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 1ijlA1 ARG 35 HB3 -0.04 0.12 -0.06 -0.04 1.80 1.78 1ijlA1 ARG 35 HG2 -0.06 0.06 -0.09 -0.04 1.67 1.54 1ijlA1 ARG 35 HG3 -0.00 -0.05 -0.15 -0.04 1.67 1.42 1ijlA1 ARG 35 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1ijlA1 ARG 35 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1ijlA1 PRO 36 HA 0.16 -0.10 0.39 -0.51 4.44 4.38 1ijlA1 PRO 36 HB2 -0.13 0.05 -0.02 -0.04 2.28 2.14 1ijlA1 PRO 36 HB3 -0.03 -0.06 -0.34 -0.04 2.02 1.55 1ijlA1 PRO 36 HG2 -0.72 0.07 0.04 -0.04 2.03 1.38 1ijlA1 PRO 36 HG3 -0.60 0.08 -0.02 -0.04 2.03 1.45 1ijlA1 PRO 36 HD2 -0.30 0.10 0.16 -0.04 3.68 3.60 1ijlA1 PRO 36 HD3 -0.42 0.20 0.19 -0.04 3.65 3.58 1ijlA1 GLN 37 H -0.13 -0.07 0.23 -0.55 8.47 7.96 1ijlA1 GLN 37 HA -0.13 0.27 0.63 -0.75 4.36 4.38 1ijlA1 GLN 37 HB2 -0.95 -0.15 0.12 -0.04 2.15 1.14 1ijlA1 GLN 37 HB3 -0.60 0.05 0.11 -0.04 2.02 1.54 1ijlA1 GLN 37 HG2 -0.13 -0.05 0.10 -0.04 2.40 2.28 1ijlA1 GLN 37 HG3 -0.46 0.02 0.01 -0.04 2.39 1.92 1ijlA1 GLN 37 HE21 0.09 -0.05 -0.02 -0.04 6.97 6.96 1ijlA1 GLN 37 HE22 0.07 0.44 0.02 -0.04 7.69 8.18 1ijlA1 ASP 38 H -0.14 -0.02 -0.03 -0.55 8.40 7.67 1ijlA1 ASP 38 HA -0.05 0.27 0.43 -0.75 4.63 4.52 1ijlA1 ASP 38 HB2 0.03 -0.03 0.24 -0.04 2.71 2.90 1ijlA1 ASP 38 HB3 -0.13 0.26 -0.08 -0.04 2.70 2.70 1ijlA1 ALA 39 H 0.04 0.25 0.15 -0.55 8.40 8.29 1ijlA1 ALA 39 HA 0.03 0.16 0.48 -0.75 4.34 4.26 1ijlA1 ALA 39 HB3 0.06 0.06 0.09 -0.04 1.41 1.57 1ijlA1 THR 40 H 0.12 0.12 -0.04 -0.55 8.28 7.93 1ijlA1 THR 40 HA 0.26 0.19 0.39 -0.75 4.39 4.48 1ijlA1 THR 40 HB 0.01 -0.10 0.05 -0.04 4.32 4.24 1ijlA1 THR 40 HG23 -0.10 0.03 -0.13 -0.04 1.22 0.97 1ijlA1 ASP 41 H 0.15 0.01 -0.35 -0.55 8.40 7.66 1ijlA1 ASP 41 HA 0.27 0.12 0.40 -0.75 4.63 4.66 1ijlA1 ASP 41 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 1ijlA1 ASP 41 HB3 0.02 0.01 0.08 -0.04 2.70 2.78 1ijlA1 ARG 42 H 0.07 0.38 -0.29 -0.55 8.46 8.06 1ijlA1 ARG 42 HA 0.03 0.05 0.48 -0.75 4.34 4.14 1ijlA1 ARG 42 HB2 -0.02 0.07 0.09 -0.04 1.90 2.00 1ijlA1 ARG 42 HB3 0.03 0.11 0.11 -0.04 1.80 2.01 1ijlA1 ARG 42 HG2 0.03 -0.00 -0.10 -0.04 1.67 1.56 1ijlA1 ARG 42 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 1ijlA1 ARG 42 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1ijlA1 ARG 42 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1ijlA1 CYS 43 H 0.12 0.39 -0.28 -0.55 8.50 8.19 1ijlA1 CYS 43 HA -0.03 0.04 0.38 -0.75 4.58 4.22 1ijlA1 CYS 43 HB2 0.27 0.23 0.13 -0.04 2.97 3.56 1ijlA1 CYS 43 HB3 -0.37 -0.01 0.01 -0.04 2.97 2.55 1ijlA1 CYS 44 H 0.23 0.26 -0.32 -0.55 8.50 8.12 1ijlA1 CYS 44 HA 0.13 0.04 0.45 -0.75 4.58 4.44 1ijlA1 CYS 44 HB2 0.30 0.01 -0.05 -0.04 2.97 3.18 1ijlA1 CYS 44 HB3 0.24 0.22 -0.27 -0.04 2.97 3.13 1ijlA1 PHE 45 H 0.17 0.36 -0.15 -0.55 8.34 8.17 1ijlA1 PHE 45 HA -0.37 0.08 0.40 -0.75 4.62 3.98 1ijlA1 PHE 45 HB2 -0.72 -0.04 0.08 -0.04 3.15 2.43 1ijlA1 PHE 45 HB3 -0.24 0.05 0.21 -0.04 3.06 3.04 1ijlA1 PHE 45 HD2 -1.07 0.00 -0.11 -0.04 7.28 6.06 1ijlA1 PHE 45 HE2 -0.17 0.05 -0.07 -0.04 7.38 7.15 1ijlA1 PHE 45 HZ -0.12 0.25 -0.42 -0.04 7.32 7.00 1ijlA1 VAL 46 H 0.05 0.66 -0.14 -0.55 8.24 8.26 1ijlA1 VAL 46 HA -0.22 0.05 0.41 -0.75 4.13 3.62 1ijlA1 VAL 46 HB -0.04 0.12 0.12 -0.04 2.12 2.28 1ijlA1 VAL 46 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 1ijlA1 VAL 46 HG23 0.07 0.03 0.01 -0.04 0.95 1.02 1ijlA1 HIS 47 H -0.04 0.42 -0.26 -0.55 8.41 7.98 1ijlA1 HIS 47 HA -0.30 0.02 0.46 -0.75 4.63 4.05 1ijlA1 HIS 47 HB2 -0.25 0.09 0.16 -0.04 3.26 3.22 1ijlA1 HIS 47 HB3 -0.21 0.13 0.17 -0.04 3.20 3.25 1ijlA1 HIS 47 HD2 -0.54 0.17 -0.00 -0.04 6.97 6.56 1ijlA1 HIS 47 HE1 -1.41 -0.03 -0.06 -0.04 7.75 6.21 1ijlA1 ASP 48 H -0.14 0.64 -0.13 -0.55 8.40 8.22 1ijlA1 ASP 48 HA -0.20 -0.03 0.47 -0.75 4.63 4.13 1ijlA1 ASP 48 HB2 -0.20 0.16 0.20 -0.04 2.71 2.82 1ijlA1 ASP 48 HB3 -0.13 -0.05 -0.03 -0.04 2.70 2.45 1ijlA1 CYS 49 H -0.38 0.51 -0.21 -0.55 8.50 7.87 1ijlA1 CYS 49 HA -0.24 0.00 0.40 -0.75 4.58 3.98 1ijlA1 CYS 49 HB2 -0.35 0.13 0.18 -0.04 2.97 2.89 1ijlA1 CYS 49 HB3 -0.24 -0.07 0.00 -0.04 2.97 2.63 1ijlA1 CYS 50 H -0.26 0.38 -0.35 -0.55 8.50 7.71 1ijlA1 CYS 50 HA -0.13 0.03 0.48 -0.75 4.58 4.20 1ijlA1 CYS 50 HB2 -0.23 0.18 0.15 -0.04 2.97 3.03 1ijlA1 CYS 50 HB3 -0.37 0.07 0.18 -0.04 2.97 2.81 1ijlA1 TYR 51 H -0.20 0.61 -0.00 -0.55 8.29 8.15 1ijlA1 TYR 51 HA -0.20 -0.03 0.45 -0.75 4.56 4.03 1ijlA1 TYR 51 HB2 -0.22 0.17 0.20 -0.04 3.06 3.17 1ijlA1 TYR 51 HB3 -0.15 -0.06 0.00 -0.04 2.98 2.73 1ijlA1 TYR 51 HD2 -0.25 -0.03 -0.02 -0.04 7.15 6.81 1ijlA1 TYR 51 HE2 -0.14 -0.04 -0.03 -0.04 6.85 6.60 1ijlA1 GLY 52 H -0.06 0.35 -0.51 -0.55 8.43 7.67 1ijlA1 GLY 52 HA2 -0.03 0.02 0.46 -0.51 4.01 3.95 1ijlA1 GLY 52 HA3 -0.06 0.04 0.29 -0.51 4.01 3.78 1ijlA1 LYS 53 H -0.06 0.45 -0.42 -0.55 8.42 7.84 1ijlA1 LYS 53 HA -0.05 0.13 0.82 -0.75 4.32 4.47 1ijlA1 LYS 53 HB2 -0.07 0.10 0.11 -0.04 1.87 1.97 1ijlA1 LYS 53 HB3 -0.05 -0.10 0.16 -0.04 1.79 1.76 1ijlA1 LYS 53 HG2 -0.05 -0.05 -0.05 -0.04 1.46 1.27 1ijlA1 LYS 53 HG3 -0.08 0.26 -0.05 -0.04 1.46 1.56 1ijlA1 LYS 53 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 1ijlA1 LYS 53 HD3 -0.05 -0.08 0.01 -0.04 1.68 1.52 1ijlA1 LYS 53 HE2 -0.09 0.05 -0.01 -0.04 2.99 2.89 1ijlA1 LYS 53 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1ijlA1 VAL 54 H -0.05 0.32 -0.26 -0.55 8.24 7.69 1ijlA1 VAL 54 HA -0.05 0.04 0.67 -0.75 4.13 4.03 1ijlA1 VAL 54 HB -0.10 0.19 0.22 -0.04 2.12 2.40 1ijlA1 VAL 54 HG13 -0.08 -0.03 -0.23 -0.04 0.97 0.59 1ijlA1 VAL 54 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.77 1ijlA1 THR 55 H -0.04 0.25 0.20 -0.55 8.28 8.14 1ijlA1 THR 55 HA -0.03 0.15 0.93 -0.75 4.39 4.68 1ijlA1 THR 55 HB -0.03 0.05 0.08 -0.04 4.32 4.38 1ijlA1 THR 55 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 1ijlA1 GLY 56 H -0.02 0.17 0.17 -0.55 8.43 8.20 1ijlA1 GLY 56 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1ijlA1 GLY 56 HA3 -0.02 0.21 0.93 -0.51 4.01 4.62 1ijlA1 CYS 57 H -0.03 0.32 0.02 -0.55 8.50 8.26 1ijlA1 CYS 57 HA -0.02 0.05 0.34 -0.75 4.58 4.21 1ijlA1 CYS 57 HB2 -0.01 -0.07 0.01 -0.04 2.97 2.86 1ijlA1 CYS 57 HB3 -0.01 0.20 0.04 -0.04 2.97 3.16 1ijlA1 ASP 58 H -0.02 0.13 0.11 -0.55 8.40 8.06 1ijlA1 ASP 58 HA -0.07 0.38 0.99 -0.75 4.63 5.19 1ijlA1 ASP 58 HB2 -0.02 0.09 0.06 -0.04 2.71 2.80 1ijlA1 ASP 58 HB3 -0.02 -0.09 0.24 -0.04 2.70 2.78 1ijlA1 PRO 59 HA -0.26 0.10 0.37 -0.51 4.44 4.14 1ijlA1 PRO 59 HB2 -1.93 0.03 0.07 -0.04 2.28 0.41 1ijlA1 PRO 59 HB3 -0.56 0.05 0.13 -0.04 2.02 1.61 1ijlA1 PRO 59 HG2 -0.37 -0.05 0.10 -0.04 2.03 1.67 1ijlA1 PRO 59 HG3 -0.30 0.32 0.19 -0.04 2.03 2.19 1ijlA1 PRO 59 HD2 -0.13 0.05 0.34 -0.04 3.68 3.91 1ijlA1 PRO 59 HD3 -0.16 0.30 0.22 -0.04 3.65 3.97 1ijlA1 LYS 60 H -0.12 -0.01 -0.33 -0.55 8.42 7.41 1ijlA1 LYS 60 HA 0.05 0.17 0.86 -0.75 4.32 4.65 1ijlA1 LYS 60 HB2 0.06 -0.04 0.09 -0.04 1.87 1.94 1ijlA1 LYS 60 HB3 0.18 -0.00 0.01 -0.04 1.79 1.93 1ijlA1 LYS 60 HG2 0.23 0.03 0.01 -0.04 1.46 1.68 1ijlA1 LYS 60 HG3 -0.01 0.00 -0.06 -0.04 1.46 1.35 1ijlA1 LYS 60 HD2 0.16 -0.02 0.01 -0.04 1.69 1.81 1ijlA1 LYS 60 HD3 0.43 -0.01 0.01 -0.04 1.68 2.07 1ijlA1 LYS 60 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1ijlA1 LYS 60 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 1ijlA1 MET 61 H 0.00 -0.01 0.04 -0.55 8.47 7.95 1ijlA1 MET 61 HA 0.04 0.19 1.01 -0.75 4.52 5.00 1ijlA1 MET 61 HB2 0.02 -0.04 0.10 -0.04 2.15 2.18 1ijlA1 MET 61 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 1ijlA1 MET 61 HG2 0.05 0.04 -0.03 -0.04 2.63 2.65 1ijlA1 MET 61 HG3 0.06 -0.06 -0.09 -0.04 2.56 2.42 1ijlA1 MET 61 HE3 0.03 -0.00 0.01 -0.04 2.10 2.09 1ijlA1 ASP 62 H -0.01 0.34 0.16 -0.55 8.40 8.35 1ijlA1 ASP 62 HA 0.00 0.01 0.55 -0.75 4.63 4.44 1ijlA1 ASP 62 HB2 -0.00 0.19 0.08 -0.04 2.71 2.94 1ijlA1 ASP 62 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 1ijlA1 SER 63 H -0.01 0.07 0.22 -0.55 8.46 8.20 1ijlA1 SER 63 HA -0.16 0.27 0.85 -0.75 4.49 4.70 1ijlA1 SER 63 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.94 1ijlA1 SER 63 HB3 -0.09 0.05 0.07 -0.04 3.93 3.92 1ijlA1 TYR 64 H -0.58 0.21 0.17 -0.55 8.29 7.54 1ijlA1 TYR 64 HA 0.03 0.13 0.86 -0.75 4.56 4.82 1ijlA1 TYR 64 HB2 0.07 -0.06 0.12 -0.04 3.06 3.15 1ijlA1 TYR 64 HB3 0.03 0.05 0.01 -0.04 2.98 3.03 1ijlA1 TYR 64 HD2 0.15 0.02 -0.31 -0.04 7.15 6.97 1ijlA1 TYR 64 HE2 0.08 0.04 -0.14 -0.04 6.85 6.79 1ijlA1 THR 65 H 0.26 0.15 0.19 -0.55 8.28 8.33 1ijlA1 THR 65 HA 0.05 0.26 1.00 -0.75 4.39 4.94 1ijlA1 THR 65 HB 0.07 -0.10 0.09 -0.04 4.32 4.34 1ijlA1 THR 65 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1ijlA1 TYR 66 H -0.24 0.35 0.24 -0.55 8.29 8.09 1ijlA1 TYR 66 HA 0.06 0.15 0.71 -0.75 4.56 4.73 1ijlA1 TYR 66 HB2 0.08 0.09 0.01 -0.04 3.06 3.20 1ijlA1 TYR 66 HB3 0.16 0.01 -0.19 -0.04 2.98 2.92 1ijlA1 TYR 66 HD2 0.24 0.04 -0.34 -0.04 7.15 7.04 1ijlA1 TYR 66 HE2 0.05 0.00 -0.10 -0.04 6.85 6.77 1ijlA1 SER 67 H 0.17 0.53 0.32 -0.55 8.46 8.93 1ijlA1 SER 67 HA 0.03 0.20 0.85 -0.75 4.49 4.81 1ijlA1 SER 67 HB2 0.03 -0.05 0.11 -0.04 3.95 3.99 1ijlA1 SER 67 HB3 0.01 0.02 -0.07 -0.04 3.93 3.85 1ijlA1 GLU 68 H 0.05 0.19 0.10 -0.55 8.60 8.40 1ijlA1 GLU 68 HA 0.08 0.48 1.07 -0.75 4.29 5.17 1ijlA1 GLU 68 HB2 0.05 -0.04 0.15 -0.04 2.09 2.21 1ijlA1 GLU 68 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.93 1ijlA1 GLU 68 HG2 0.16 0.13 -0.42 -0.04 2.34 2.16 1ijlA1 GLU 68 HG3 0.11 -0.06 -0.20 -0.04 2.34 2.15 1ijlA1 GLU 69 H 0.04 0.50 0.07 -0.55 8.60 8.67 1ijlA1 ASN 70 H 0.02 0.19 0.10 -0.55 8.53 8.30 1ijlA1 ASN 70 HA 0.01 0.04 0.32 -0.75 4.76 4.38 1ijlA1 ASN 70 HB2 0.01 0.28 0.28 -0.04 2.88 3.41 1ijlA1 ASN 70 HB3 0.01 0.02 0.20 -0.04 2.79 2.98 1ijlA1 ASN 70 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1ijlA1 ASN 70 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 1ijlA1 GLY 71 H 0.02 0.07 -0.13 -0.55 8.43 7.84 1ijlA1 GLY 71 HA2 0.03 0.00 0.23 -0.51 4.01 3.76 1ijlA1 GLY 71 HA3 0.02 0.11 0.36 -0.51 4.01 3.99 1ijlA1 ASP 72 H 0.03 0.04 -0.91 -0.55 8.40 7.01 1ijlA1 ILE 73 H 0.01 0.18 0.11 -0.55 8.25 8.00 1ijlA1 ILE 73 HA 0.08 0.30 0.90 -0.75 4.18 4.70 1ijlA1 ILE 73 HB -0.02 -0.01 0.11 -0.04 1.89 1.93 1ijlA1 ILE 73 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 1ijlA1 ILE 73 HG13 -0.05 -0.00 -0.05 -0.04 1.21 1.07 1ijlA1 ILE 73 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1ijlA1 ILE 73 HD13 0.07 0.02 -0.18 -0.04 0.88 0.75 1ijlA1 VAL 74 H 0.10 0.48 0.26 -0.55 8.24 8.54 1ijlA1 VAL 74 HA 0.02 0.20 0.94 -0.75 4.13 4.54 1ijlA1 VAL 74 HB 0.03 0.06 0.03 -0.04 2.12 2.19 1ijlA1 VAL 74 HG13 0.03 0.02 -0.20 -0.04 0.97 0.78 1ijlA1 VAL 74 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 1ijlA1 CYS 75 H 0.01 0.17 0.10 -0.55 8.50 8.24 1ijlA1 CYS 75 HA 0.11 0.15 0.80 -0.75 4.58 4.89 1ijlA1 CYS 75 HB2 -0.03 -0.00 0.07 -0.04 2.97 2.97 1ijlA1 CYS 75 HB3 -0.05 0.08 0.06 -0.04 2.97 3.03 1ijlA1 GLY 76 H 0.10 0.73 0.27 -0.55 8.43 8.99 1ijlA1 GLY 76 HA2 0.04 0.05 0.48 -0.51 4.01 4.06 1ijlA1 GLY 76 HA3 0.05 -0.05 0.26 -0.51 4.01 3.76 1ijlA1 GLY 77 H 0.02 0.13 0.14 -0.55 8.43 8.17 1ijlA1 GLY 77 HA2 0.00 0.22 0.64 -0.51 4.01 4.36 1ijlA1 GLY 77 HA3 0.00 0.06 0.25 -0.51 4.01 3.82 1ijlA1 ASP 78 H 0.02 0.01 -0.12 -0.55 8.40 7.76 1ijlA1 ASP 78 HA 0.01 0.09 0.33 -0.75 4.63 4.30 1ijlA1 ASP 78 HB2 0.01 -0.07 0.07 -0.04 2.71 2.68 1ijlA1 ASP 78 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 1ijlA1 ASP 79 H 0.02 0.06 -0.19 -0.55 8.40 7.74 1ijlA1 ASP 79 HA 0.01 0.23 0.77 -0.75 4.63 4.88 1ijlA1 ASP 79 HB2 0.02 0.04 0.05 -0.04 2.71 2.78 1ijlA1 ASP 79 HB3 0.03 -0.06 0.12 -0.04 2.70 2.75 1ijlA1 PRO 80 HA -0.01 0.12 0.39 -0.51 4.44 4.44 1ijlA1 PRO 80 HB2 -0.01 -0.03 0.12 -0.04 2.28 2.32 1ijlA1 PRO 80 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1ijlA1 PRO 80 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 1ijlA1 PRO 80 HG3 -0.00 0.13 0.08 -0.04 2.03 2.19 1ijlA1 PRO 80 HD2 -0.00 0.02 0.26 -0.04 3.68 3.91 1ijlA1 PRO 80 HD3 0.00 0.55 0.40 -0.04 3.65 4.56 1ijlA1 CYS 81 H -0.00 0.15 -0.09 -0.55 8.50 8.01 1ijlA1 CYS 81 HA -0.02 0.16 0.40 -0.75 4.58 4.36 1ijlA1 CYS 81 HB2 -0.01 0.05 0.05 -0.04 2.97 3.02 1ijlA1 CYS 81 HB3 -0.00 -0.04 -0.06 -0.04 2.97 2.82 1ijlA1 LYS 82 H 0.01 0.12 -0.23 -0.55 8.42 7.77 1ijlA1 LYS 82 HA 0.04 0.08 0.33 -0.75 4.32 4.02 1ijlA1 LYS 82 HB2 0.06 0.05 0.04 -0.04 1.87 1.99 1ijlA1 LYS 82 HB3 0.15 -0.03 0.00 -0.04 1.79 1.88 1ijlA1 LYS 82 HG2 0.06 0.01 -0.13 -0.04 1.46 1.35 1ijlA1 LYS 82 HG3 0.03 -0.08 -0.02 -0.04 1.46 1.35 1ijlA1 LYS 82 HD2 0.04 -0.08 0.04 -0.04 1.69 1.65 1ijlA1 LYS 82 HD3 0.07 0.33 0.13 -0.04 1.68 2.17 1ijlA1 LYS 82 HE2 0.03 -0.08 0.01 -0.04 2.99 2.90 1ijlA1 LYS 82 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1ijlA1 ARG 83 H -0.00 0.37 -0.41 -0.55 8.46 7.86 1ijlA1 ARG 83 HA -0.05 0.03 0.51 -0.75 4.34 4.07 1ijlA1 ARG 83 HB2 -0.01 0.13 0.11 -0.04 1.90 2.10 1ijlA1 ARG 83 HB3 -0.03 0.10 0.02 -0.04 1.80 1.85 1ijlA1 ARG 83 HG2 -0.04 -0.16 -0.04 -0.04 1.67 1.38 1ijlA1 ARG 83 HG3 -0.01 0.14 -0.39 -0.04 1.67 1.37 1ijlA1 ARG 83 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.11 1ijlA1 ARG 83 HD3 -0.03 0.00 -0.14 -0.04 3.22 3.01 1ijlA1 GLU 84 H -0.04 0.34 -0.33 -0.55 8.60 8.02 1ijlA1 GLU 84 HA -0.07 0.04 0.43 -0.75 4.29 3.94 1ijlA1 GLU 84 HB2 -0.04 0.09 0.18 -0.04 2.09 2.28 1ijlA1 GLU 84 HB3 -0.06 0.07 0.02 -0.04 1.99 1.98 1ijlA1 GLU 84 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.25 1ijlA1 GLU 84 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 1ijlA1 ILE 85 H -0.07 0.21 -0.35 -0.55 8.25 7.49 1ijlA1 ILE 85 HA -0.09 0.10 0.42 -0.75 4.18 3.85 1ijlA1 ILE 85 HB 0.05 0.12 0.07 -0.04 1.89 2.09 1ijlA1 ILE 85 HG12 -0.11 0.01 -0.12 -0.04 1.49 1.22 1ijlA1 ILE 85 HG13 -0.04 0.18 -0.08 -0.04 1.21 1.23 1ijlA1 ILE 85 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 1ijlA1 ILE 85 HD13 -0.01 -0.02 -0.37 -0.04 0.88 0.44 1ijlA1 CYS 86 H -0.34 0.46 -0.12 -0.55 8.50 7.95 1ijlA1 CYS 86 HA -1.21 0.03 0.40 -0.75 4.58 3.05 1ijlA1 CYS 86 HB2 -1.02 0.03 0.14 -0.04 2.97 2.08 1ijlA1 CYS 86 HB3 -0.33 0.13 0.18 -0.04 2.97 2.90 1ijlA1 GLU 87 H -0.19 0.52 -0.31 -0.55 8.60 8.08 1ijlA1 GLU 87 HA -0.12 -0.03 0.37 -0.75 4.29 3.75 1ijlA1 GLU 87 HB2 -0.10 0.15 0.13 -0.04 2.09 2.23 1ijlA1 GLU 87 HB3 -0.09 -0.02 -0.05 -0.04 1.99 1.80 1ijlA1 GLU 87 HG2 -0.08 0.18 0.06 -0.04 2.34 2.46 1ijlA1 GLU 87 HG3 -0.06 -0.01 -0.00 -0.04 2.34 2.22 1ijlA1 CYS 88 H -0.14 0.36 -0.40 -0.55 8.50 7.78 1ijlA1 CYS 88 HA -0.17 0.04 0.42 -0.75 4.58 4.11 1ijlA1 CYS 88 HB2 -0.05 0.20 0.16 -0.04 2.97 3.24 1ijlA1 CYS 88 HB3 -0.41 -0.03 -0.02 -0.04 2.97 2.47 1ijlA1 ASP 89 H -0.12 0.44 -0.13 -0.55 8.40 8.04 1ijlA1 ASP 89 HA -0.25 0.04 0.47 -0.75 4.63 4.14 1ijlA1 ASP 89 HB2 0.00 0.08 0.12 -0.04 2.71 2.88 1ijlA1 ASP 89 HB3 0.25 -0.08 -0.00 -0.04 2.70 2.82 1ijlA1 ARG 90 H -0.12 0.89 0.00 -0.55 8.46 8.69 1ijlA1 ARG 90 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1ijlA1 ARG 90 HB2 -0.11 0.07 0.03 -0.04 1.90 1.84 1ijlA1 ARG 90 HB3 -0.09 0.03 0.10 -0.04 1.80 1.81 1ijlA1 ARG 90 HG2 -0.05 -0.05 -0.06 -0.04 1.67 1.47 1ijlA1 ARG 90 HG3 -0.06 -0.05 -0.06 -0.04 1.67 1.47 1ijlA1 ARG 90 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.09 1ijlA1 ARG 90 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.07 1ijlA1 VAL 91 H -0.09 0.69 -0.13 -0.55 8.24 8.16 1ijlA1 VAL 91 HA -0.07 -0.00 0.42 -0.75 4.13 3.71 1ijlA1 VAL 91 HB -0.10 0.15 0.11 -0.04 2.12 2.24 1ijlA1 VAL 91 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 1ijlA1 VAL 91 HG23 -0.07 0.01 0.06 -0.04 0.95 0.91 1ijlA1 ALA 92 H -0.10 0.39 -0.37 -0.55 8.40 7.77 1ijlA1 ALA 92 HA -0.32 0.03 0.49 -0.75 4.34 3.80 1ijlA1 ALA 92 HB3 -0.18 0.03 0.10 -0.04 1.41 1.33 1ijlA1 ALA 93 H -0.04 0.64 -0.07 -0.55 8.40 8.38 1ijlA1 ALA 93 HA -0.04 -0.02 0.40 -0.75 4.34 3.93 1ijlA1 ALA 93 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1ijlA1 ASP 94 H -0.08 0.52 -0.19 -0.55 8.40 8.11 1ijlA1 ASP 94 HA -0.02 0.05 0.42 -0.75 4.63 4.32 1ijlA1 ASP 94 HB2 -0.06 0.12 0.13 -0.04 2.71 2.87 1ijlA1 ASP 94 HB3 -0.04 -0.03 -0.04 -0.04 2.70 2.56 1ijlA1 CYS 95 H -0.16 0.40 -0.34 -0.55 8.50 7.84 1ijlA1 CYS 95 HA -0.04 0.01 0.43 -0.75 4.58 4.22 1ijlA1 CYS 95 HB2 -0.14 0.21 0.19 -0.04 2.97 3.18 1ijlA1 CYS 95 HB3 -0.33 0.12 0.19 -0.04 2.97 2.91 1ijlA1 PHE 96 H -0.21 0.52 -0.23 -0.55 8.34 7.87 1ijlA1 PHE 96 HA -0.02 -0.04 0.38 -0.75 4.62 4.18 1ijlA1 PHE 96 HB2 -0.20 0.20 0.15 -0.04 3.15 3.25 1ijlA1 PHE 96 HB3 -0.28 -0.06 -0.05 -0.04 3.06 2.63 1ijlA1 PHE 96 HD2 -0.25 -0.06 -0.03 -0.04 7.28 6.90 1ijlA1 PHE 96 HE2 -0.15 0.03 -0.04 -0.04 7.38 7.17 1ijlA1 PHE 96 HZ -0.04 -0.00 -0.07 -0.04 7.32 7.17 1ijlA1 ARG 97 H 0.07 0.41 -0.18 -0.55 8.46 8.21 1ijlA1 ARG 97 HA 0.04 0.06 0.47 -0.75 4.34 4.16 1ijlA1 ARG 97 HB2 0.02 0.02 0.00 -0.04 1.90 1.91 1ijlA1 ARG 97 HB3 0.01 0.06 0.13 -0.04 1.80 1.96 1ijlA1 ARG 97 HG2 0.01 -0.08 -0.14 -0.04 1.67 1.42 1ijlA1 ARG 97 HG3 0.01 0.08 0.08 -0.04 1.67 1.80 1ijlA1 ARG 97 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1ijlA1 ARG 97 HD3 0.01 0.11 -0.00 -0.04 3.22 3.29 1ijlA1 ASP 98 H 0.03 0.56 -0.13 -0.55 8.40 8.31 1ijlA1 ASP 98 HA 0.02 0.05 0.47 -0.75 4.63 4.42 1ijlA1 ASP 98 HB2 0.01 0.10 0.12 -0.04 2.71 2.90 1ijlA1 ASP 98 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 1ijlA1 ASN 99 H 0.08 0.34 -0.58 -0.55 8.53 7.83 1ijlA1 ASN 99 HA 0.06 0.17 0.94 -0.75 4.76 5.17 1ijlA1 ASN 99 HB2 0.14 0.18 0.02 -0.04 2.88 3.18 1ijlA1 ASN 99 HB3 0.11 -0.24 0.08 -0.04 2.79 2.70 1ijlA1 ASN 99 HD21 0.03 -0.07 -0.05 -0.04 7.03 6.90 1ijlA1 ASN 99 HD22 0.07 0.60 0.04 -0.04 7.74 8.41 1ijlA1 LEU 100 H 0.05 0.48 -0.23 -0.55 8.37 8.12 1ijlA1 LEU 100 HA 0.06 -0.01 0.45 -0.75 4.35 4.10 1ijlA1 LEU 100 HB2 -0.00 0.12 0.14 -0.04 1.64 1.86 1ijlA1 LEU 100 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.56 1ijlA1 LEU 100 HG 0.02 0.18 0.18 -0.04 1.64 1.98 1ijlA1 LEU 100 HD13 -0.05 0.03 0.08 -0.04 0.93 0.95 1ijlA1 LEU 100 HD23 -0.18 -0.05 0.03 -0.04 0.89 0.66 1ijlA1 ASP 101 H 0.04 0.17 -0.40 -0.55 8.40 7.66 1ijlA1 ASP 101 HA 0.02 0.09 0.39 -0.75 4.63 4.37 1ijlA1 ASP 101 HB2 0.02 -0.00 0.07 -0.04 2.71 2.76 1ijlA1 ASP 101 HB3 0.02 0.03 0.08 -0.04 2.70 2.78 1ijlA1 THR 102 H 0.08 0.41 -0.38 -0.55 8.28 7.84 1ijlA1 THR 102 HA 0.06 0.26 0.93 -0.75 4.39 4.89 1ijlA1 THR 102 HB 0.08 -0.08 0.17 -0.04 4.32 4.45 1ijlA1 THR 102 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 1ijlA1 TYR 103 H 0.16 0.32 -0.12 -0.55 8.29 8.10 1ijlA1 TYR 103 HA 0.05 -0.14 0.44 -0.75 4.56 4.16 1ijlA1 TYR 103 HB2 -0.08 0.03 0.16 -0.04 3.06 3.13 1ijlA1 TYR 103 HB3 -0.11 0.16 0.22 -0.04 2.98 3.21 1ijlA1 TYR 103 HD2 -0.29 0.01 -0.05 -0.04 7.15 6.78 1ijlA1 TYR 103 HE2 -0.67 0.06 -0.00 -0.04 6.85 6.20 1ijlA1 ASN 104 H 0.02 0.04 0.17 -0.55 8.53 8.22 1ijlA1 ASN 104 HA -0.03 0.22 0.93 -0.75 4.76 5.12 1ijlA1 ASN 104 HB2 0.08 0.27 -0.03 -0.04 2.88 3.16 1ijlA1 ASN 104 HB3 0.21 -0.07 0.25 -0.04 2.79 3.13 1ijlA1 ASN 104 HD21 -0.09 0.08 -0.03 -0.04 7.03 6.96 1ijlA1 ASN 104 HD22 -0.05 -0.08 -0.04 -0.04 7.74 7.53 1ijlA1 SER 105 H -0.22 0.31 -0.02 -0.55 8.46 7.98 1ijlA1 SER 105 HA 0.15 0.01 0.40 -0.75 4.49 4.29 1ijlA1 SER 105 HB2 0.37 0.06 0.08 -0.04 3.95 4.42 1ijlA1 SER 105 HB3 0.26 0.04 0.09 -0.04 3.93 4.28 1ijlA1 ASP 106 H 0.01 0.08 -0.24 -0.55 8.40 7.71 1ijlA1 ASP 106 HA 0.04 0.10 0.37 -0.75 4.63 4.38 1ijlA1 ASP 106 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.65 1ijlA1 ASP 106 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.66 1ijlA1 THR 107 H -0.17 0.16 -0.43 -0.55 8.28 7.28 1ijlA1 THR 107 HA -0.16 0.22 0.86 -0.75 4.39 4.56 1ijlA1 THR 107 HB -0.94 0.01 0.14 -0.04 4.32 3.48 1ijlA1 THR 107 HG23 -0.58 -0.00 -0.04 -0.04 1.22 0.56 1ijlA1 TYR 108 H -0.37 0.41 0.21 -0.55 8.29 7.99 1ijlA1 TYR 108 HA -0.25 0.33 0.90 -0.75 4.56 4.78 1ijlA1 TYR 108 HB2 -1.45 -0.01 0.06 -0.04 3.06 1.62 1ijlA1 TYR 108 HB3 -0.86 -0.24 0.26 -0.04 2.98 2.10 1ijlA1 TYR 108 HD2 -0.93 0.02 0.02 -0.04 7.15 6.23 1ijlA1 TYR 108 HE2 -0.31 0.05 0.01 -0.04 6.85 6.56 1ijlA1 TRP 109 H 0.18 0.44 -0.10 -0.55 7.97 7.93 1ijlA1 TRP 109 HA 0.05 0.05 0.61 -0.75 4.62 4.58 1ijlA1 TRP 109 HB2 0.13 -0.12 0.13 -0.04 3.23 3.33 1ijlA1 TRP 109 HB3 0.06 0.10 0.07 -0.04 3.23 3.42 1ijlA1 TRP 109 HD1 0.05 0.01 -0.17 -0.04 7.22 7.07 1ijlA1 TRP 109 HE1 0.04 -0.02 -0.06 -0.04 10.20 10.11 1ijlA1 TRP 109 HE3 0.33 -0.03 -0.15 -0.04 7.59 7.69 1ijlA1 TRP 109 HZ2 0.05 -0.01 -0.07 -0.04 7.44 7.37 1ijlA1 TRP 109 HZ3 0.19 -0.14 -0.70 -0.04 7.13 6.44 1ijlA1 TRP 109 HH2 0.05 -0.02 -0.24 -0.04 7.19 6.94 1ijlA1 ARG 110 H -0.65 0.59 0.32 -0.55 8.46 8.16 1ijlA1 ARG 110 HA -0.24 0.04 0.32 -0.75 4.34 3.71 1ijlA1 ARG 110 HB2 0.01 0.10 -0.19 -0.04 1.90 1.79 1ijlA1 ARG 110 HB3 -0.05 -0.05 0.16 -0.04 1.80 1.81 1ijlA1 ARG 110 HG2 -0.31 0.03 0.05 -0.04 1.67 1.39 1ijlA1 ARG 110 HG3 -0.70 -0.05 -0.07 -0.04 1.67 0.81 1ijlA1 ARG 110 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 1ijlA1 ARG 110 HD3 0.13 -0.00 -0.04 -0.04 3.22 3.27 1ijlA1 TYR 111 H 0.06 0.17 -0.25 -0.55 8.29 7.72 1ijlA1 TYR 111 HA -0.02 0.14 0.34 -0.75 4.56 4.27 1ijlA1 TYR 111 HB2 -0.00 0.01 0.10 -0.04 3.06 3.13 1ijlA1 TYR 111 HB3 -0.02 0.07 -0.04 -0.04 2.98 2.94 1ijlA1 TYR 111 HD2 0.01 0.14 -0.07 -0.04 7.15 7.18 1ijlA1 TYR 111 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1ijlA1 PRO 112 HA -0.11 0.01 0.42 -0.51 4.44 4.26 1ijlA1 PRO 112 HB2 -0.30 -0.05 0.09 -0.04 2.28 1.97 1ijlA1 PRO 112 HB3 -0.14 -0.04 0.10 -0.04 2.02 1.91 1ijlA1 PRO 112 HG2 -0.16 0.01 0.11 -0.04 2.03 1.95 1ijlA1 PRO 112 HG3 -0.10 0.08 0.13 -0.04 2.03 2.10 1ijlA1 PRO 112 HD2 -0.54 0.05 0.20 -0.04 3.68 3.35 1ijlA1 PRO 112 HD3 -0.07 0.30 0.26 -0.04 3.65 4.11 1ijlA1 ARG 113 H -0.08 0.15 0.16 -0.55 8.46 8.14 1ijlA1 ARG 113 HA -0.05 0.20 0.37 -0.75 4.34 4.11 1ijlA1 ARG 113 HB2 -0.05 -0.06 0.04 -0.04 1.90 1.79 1ijlA1 ARG 113 HB3 -0.05 0.04 -0.01 -0.04 1.80 1.74 1ijlA1 ARG 113 HG2 -0.04 0.02 0.01 -0.04 1.67 1.62 1ijlA1 ARG 113 HG3 -0.04 0.12 0.03 -0.04 1.67 1.74 1ijlA1 ARG 113 HD2 -0.05 -0.10 0.12 -0.04 3.22 3.15 1ijlA1 ARG 113 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 1ijlA1 GLN 114 H -0.08 0.08 -0.22 -0.55 8.47 7.69 1ijlA1 GLN 114 HA -0.04 0.10 0.39 -0.75 4.36 4.05 1ijlA1 GLN 114 HB2 -0.04 0.03 0.04 -0.04 2.15 2.13 1ijlA1 GLN 114 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 1ijlA1 GLN 114 HG2 -0.11 -0.11 -0.05 -0.04 2.40 2.09 1ijlA1 GLN 114 HG3 -0.10 0.07 -0.19 -0.04 2.39 2.13 1ijlA1 GLN 114 HE21 -0.05 0.02 0.00 -0.04 6.97 6.90 1ijlA1 GLN 114 HE22 -0.07 -0.04 0.01 -0.04 7.69 7.55 1ijlA1 ASP 115 H -0.14 0.39 -0.56 -0.55 8.40 7.54 1ijlA1 ASP 115 HA -0.03 0.06 0.50 -0.75 4.63 4.41 1ijlA1 ASP 115 HB2 -0.33 0.30 -0.02 -0.04 2.71 2.62 1ijlA1 ASP 115 HB3 0.06 -0.05 0.05 -0.04 2.70 2.71 1ijlA1 CYS 116 H -0.00 0.46 -0.41 -0.55 8.50 8.00 1ijlA1 CYS 116 HA 0.08 0.08 0.90 -0.75 4.58 4.88 1ijlA1 CYS 116 HB2 0.01 0.03 0.05 -0.04 2.97 3.03 1ijlA1 CYS 116 HB3 0.00 0.28 0.11 -0.04 2.97 3.33 1ijlA1 GLU 117 H 0.05 0.18 -0.32 -0.55 8.60 7.97 1ijlA1 GLU 117 HA 0.06 0.17 0.61 -0.75 4.29 4.38 1ijlA1 GLU 117 HB2 0.02 0.08 0.06 -0.04 2.09 2.22 1ijlA1 GLU 117 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1ijlA1 GLU 117 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1ijlA1 GLU 117 HG3 -0.02 0.09 -0.06 -0.04 2.34 2.31 1ijlA1 GLU 118 H 0.09 0.01 -0.15 -0.55 8.60 8.00 1ijlA1 GLU 118 HA 0.07 0.02 0.34 -0.75 4.29 3.97 1ijlA1 GLU 118 HB2 0.04 -0.05 -0.13 -0.04 2.09 1.92 1ijlA1 GLU 118 HB3 0.02 0.03 0.04 -0.04 1.99 2.05 1ijlA1 GLU 118 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 1ijlA1 GLU 118 HG3 0.05 -0.07 0.03 -0.04 2.34 2.31 1ijlA1 SER 119 H 0.02 0.04 0.12 -0.55 8.46 8.10 1ijlA1 PRO 120 HA 0.05 0.33 0.39 -0.51 4.44 4.70 1ijlA1 PRO 120 HB2 0.20 0.12 -0.04 -0.04 2.28 2.52 1ijlA1 PRO 120 HB3 0.13 -0.02 0.08 -0.04 2.02 2.18 1ijlA1 PRO 120 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.98 1ijlA1 PRO 120 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 1ijlA1 PRO 120 HD2 -0.19 0.02 0.23 -0.04 3.68 3.70 1ijlA1 PRO 120 HD3 -0.96 0.14 0.29 -0.04 3.65 3.08 1ijlA1 GLU 121 H 0.04 0.15 0.14 -0.55 8.60 8.38 1ijlA1 GLU 121 HA 0.00 0.07 0.49 -0.75 4.29 4.10 1ijlA1 GLU 121 HB2 -0.41 -0.05 0.09 -0.04 2.09 1.69 1ijlA1 GLU 121 HB3 -0.07 0.11 0.02 -0.04 1.99 2.02 1ijlA1 GLU 121 HG2 -0.10 -0.00 0.04 -0.04 2.34 2.24 1ijlA1 GLU 121 HG3 -0.18 -0.01 0.06 -0.04 2.34 2.18 1ijlA1 PRO 122 HA 0.06 0.06 0.41 -0.51 4.44 4.46 1ijlA1 PRO 122 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.23 1ijlA1 PRO 122 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 1ijlA1 PRO 122 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1ijlA1 PRO 122 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 1ijlA1 PRO 122 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 1ijlA1 PRO 122 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 1ijlA1 CYS 123 H 0.00 0.11 0.04 -0.55 8.50 8.10 1ijlA1 CYS 123 HA -0.04 0.18 0.33 -0.75 4.58 4.29 1ijlA1 CYS 123 HB2 -0.08 -0.02 0.09 -0.04 2.97 2.93 1ijlA1 CYS 123 HB3 -0.12 0.03 0.05 -0.04 2.97 2.89