============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 9 0.840 -26.792 -15.775 1.139 -99.200 -91.000 PHE 23 1.000 -17.880 -5.901 -6.203 -99.200 -91.000 TRP 30 1.040 -31.177 -5.722 -9.774 -99.200 -91.000 TRP6 30 1.020 -32.768 -4.100 -10.541 -99.200 -91.000 TRP 37 1.040 -31.999 -10.419 0.522 -99.200 -91.000 TRP6 37 1.020 -29.877 -11.218 -0.256 -99.200 -91.000 HIS 52 0.900 -32.550 4.618 -0.581 -99.200 -91.000 TRP 53 1.040 -36.907 1.215 -5.736 -99.200 -91.000 TRP6 53 1.020 -35.543 -0.452 -6.791 -99.200 -91.000 TYR 58 0.840 -29.330 9.673 -15.246 -99.200 -91.000 TYR 62 0.840 -23.538 6.276 -18.913 -99.200 -91.000 TRP 63 1.040 -24.562 -2.139 -16.434 -99.200 -91.000 TRP6 63 1.020 -25.584 -4.266 -16.867 -99.200 -91.000 PHE 66 1.000 -17.926 1.155 -23.507 -99.200 -91.000 PHE 81 1.000 -30.727 12.328 -6.893 -99.200 -91.000 TYR 87 0.840 -20.623 11.546 2.021 -99.200 -91.000 PHE 90 1.000 -27.026 5.221 -1.739 -99.200 -91.000 HIS 96 0.900 -18.718 1.719 -2.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ji8A1 MET 1 HA -0.04 -0.02 0.19 -0.75 4.52 3.88 1ji8A1 MET 1 HB2 -0.02 -0.02 -0.09 -0.04 2.15 1.98 1ji8A1 MET 1 HB3 -0.04 0.00 -0.02 -0.04 2.03 1.93 1ji8A1 MET 1 HG2 -0.04 -0.00 0.04 -0.04 2.63 2.59 1ji8A1 MET 1 HG3 -0.02 -0.02 0.02 -0.04 2.56 2.50 1ji8A1 MET 1 HE3 -0.06 -0.00 0.02 -0.04 2.10 2.01 1ji8A1 PRO 2 HA -0.05 0.09 0.44 -0.51 4.44 4.41 1ji8A1 PRO 2 HB2 -0.12 0.05 -0.04 -0.04 2.28 2.13 1ji8A1 PRO 2 HB3 -0.08 0.06 0.10 -0.04 2.02 2.05 1ji8A1 PRO 2 HG2 -0.11 -0.03 0.05 -0.04 2.03 1.90 1ji8A1 PRO 2 HG3 -0.10 0.08 0.07 -0.04 2.03 2.04 1ji8A1 PRO 2 HD2 -0.07 0.07 0.16 -0.04 3.68 3.80 1ji8A1 PRO 2 HD3 -0.06 0.13 0.13 -0.04 3.65 3.81 1ji8A1 VAL 3 H -0.06 0.13 -0.11 -0.55 8.24 7.65 1ji8A1 VAL 3 HA -0.02 0.16 0.80 -0.75 4.13 4.32 1ji8A1 VAL 3 HB -0.04 -0.03 0.00 -0.04 2.12 2.01 1ji8A1 VAL 3 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.77 1ji8A1 VAL 3 HG23 -0.23 0.03 -0.22 -0.04 0.95 0.49 1ji8A1 LYS 4 H 0.10 0.16 -0.01 -0.55 8.42 8.11 1ji8A1 LYS 4 HA 0.04 0.08 0.31 -0.75 4.32 4.00 1ji8A1 LYS 4 HB2 0.07 0.02 0.08 -0.04 1.87 2.00 1ji8A1 LYS 4 HB3 0.13 -0.04 0.16 -0.04 1.79 1.99 1ji8A1 LYS 4 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 1ji8A1 LYS 4 HG3 0.04 0.09 -0.12 -0.04 1.46 1.43 1ji8A1 LYS 4 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1ji8A1 LYS 4 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 1ji8A1 LYS 4 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1ji8A1 LYS 4 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1ji8A1 CYS 5 H 0.04 0.30 0.28 -0.55 8.50 8.58 1ji8A1 CYS 5 HA 0.09 0.00 0.42 -0.75 4.58 4.33 1ji8A1 CYS 5 HB2 0.02 -0.03 0.11 -0.04 2.97 3.02 1ji8A1 CYS 5 HB3 0.05 0.07 -0.01 -0.04 2.97 3.04 1ji8A1 PRO 6 HA 0.07 0.15 0.24 -0.51 4.44 4.39 1ji8A1 PRO 6 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1ji8A1 PRO 6 HB3 0.06 -0.24 0.04 -0.04 2.02 1.84 1ji8A1 PRO 6 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1ji8A1 PRO 6 HG3 0.03 -0.05 0.08 -0.04 2.03 2.05 1ji8A1 PRO 6 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 1ji8A1 PRO 6 HD3 0.03 -0.01 0.21 -0.04 3.65 3.84 1ji8A1 GLY 7 H 0.08 0.38 0.33 -0.55 8.43 8.68 1ji8A1 GLY 7 HA2 -0.07 0.03 0.61 -0.51 4.01 4.08 1ji8A1 GLY 7 HA3 -0.03 0.17 0.34 -0.51 4.01 3.97 1ji8A1 GLU 8 H -0.34 0.15 0.20 -0.55 8.60 8.06 1ji8A1 GLU 8 HA -0.10 0.22 1.04 -0.75 4.29 4.70 1ji8A1 GLU 8 HB2 -0.10 0.02 0.06 -0.04 2.09 2.04 1ji8A1 GLU 8 HB3 -0.10 -0.04 0.00 -0.04 1.99 1.82 1ji8A1 GLU 8 HG2 -0.19 -0.03 0.11 -0.04 2.34 2.19 1ji8A1 GLU 8 HG3 -0.24 0.03 -0.20 -0.04 2.34 1.89 1ji8A1 TYR 9 H -0.03 0.47 0.33 -0.55 8.29 8.50 1ji8A1 TYR 9 HA -0.03 0.11 0.66 -0.75 4.56 4.54 1ji8A1 TYR 9 HB2 -0.21 0.01 -0.10 -0.04 3.06 2.72 1ji8A1 TYR 9 HB3 -0.19 -0.02 0.03 -0.04 2.98 2.76 1ji8A1 TYR 9 HD2 0.20 -0.04 -0.13 -0.04 7.15 7.14 1ji8A1 TYR 9 HE2 0.13 -0.03 -0.14 -0.04 6.85 6.78 1ji8A1 GLN 10 H -0.00 0.21 0.18 -0.55 8.47 8.31 1ji8A1 GLN 10 HA -0.13 0.35 1.06 -0.75 4.36 4.88 1ji8A1 GLN 10 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.16 1ji8A1 GLN 10 HB3 -0.07 -0.05 0.04 -0.04 2.02 1.90 1ji8A1 GLN 10 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.28 1ji8A1 GLN 10 HG3 -0.05 0.10 -0.49 -0.04 2.39 1.91 1ji8A1 GLN 10 HE21 -0.02 0.00 -0.05 -0.04 6.97 6.86 1ji8A1 GLN 10 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1ji8A1 VAL 11 H -0.20 0.40 0.03 -0.55 8.24 7.93 1ji8A1 VAL 11 HA -0.23 0.13 0.79 -0.75 4.13 4.07 1ji8A1 VAL 11 HB -0.33 -0.01 -0.08 -0.04 2.12 1.65 1ji8A1 VAL 11 HG13 -0.30 -0.00 -0.14 -0.04 0.97 0.49 1ji8A1 VAL 11 HG23 -1.06 0.01 -0.46 -0.04 0.95 -0.61 1ji8A1 ASP 12 H -0.09 0.16 0.05 -0.55 8.40 7.97 1ji8A1 ASP 12 HA -0.05 0.00 0.33 -0.75 4.63 4.16 1ji8A1 ASP 12 HB2 -0.07 -0.07 -0.26 -0.04 2.71 2.27 1ji8A1 ASP 12 HB3 -0.07 0.11 0.12 -0.04 2.70 2.82 1ji8A1 GLY 13 H -0.05 0.03 -0.08 -0.55 8.43 7.78 1ji8A1 GLY 13 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1ji8A1 GLY 13 HA3 -0.04 0.02 0.35 -0.51 4.01 3.84 1ji8A1 LYS 14 H -0.07 -0.01 -0.17 -0.55 8.42 7.61 1ji8A1 LYS 14 HA -0.04 0.11 0.62 -0.75 4.32 4.25 1ji8A1 LYS 14 HB2 -0.08 0.32 -0.36 -0.04 1.87 1.71 1ji8A1 LYS 14 HB3 -0.13 -0.15 -0.05 -0.04 1.79 1.43 1ji8A1 LYS 14 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.30 1ji8A1 LYS 14 HG3 -0.04 -0.07 0.21 -0.04 1.46 1.52 1ji8A1 LYS 14 HD2 -0.09 -0.07 -0.01 -0.04 1.69 1.48 1ji8A1 LYS 14 HD3 -0.06 0.21 0.04 -0.04 1.68 1.83 1ji8A1 LYS 14 HE2 -0.02 -0.04 0.10 -0.04 2.99 2.99 1ji8A1 LYS 14 HE3 -0.04 0.20 0.11 -0.04 2.99 3.22 1ji8A1 LYS 15 H -0.04 0.24 0.14 -0.55 8.42 8.21 1ji8A1 LYS 15 HA -0.06 0.25 1.06 -0.75 4.32 4.81 1ji8A1 LYS 15 HB2 -0.01 -0.00 0.17 -0.04 1.87 1.98 1ji8A1 LYS 15 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 1ji8A1 LYS 15 HG2 -0.04 0.07 -0.16 -0.04 1.46 1.30 1ji8A1 LYS 15 HG3 -0.03 -0.08 -0.30 -0.04 1.46 1.01 1ji8A1 LYS 15 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 1ji8A1 LYS 15 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1ji8A1 LYS 15 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.89 1ji8A1 LYS 15 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1ji8A1 VAL 16 H -0.08 0.58 0.21 -0.55 8.24 8.40 1ji8A1 VAL 16 HA 0.04 0.16 0.90 -0.75 4.13 4.48 1ji8A1 VAL 16 HB -0.14 -0.03 0.02 -0.04 2.12 1.93 1ji8A1 VAL 16 HG13 0.18 0.03 -0.14 -0.04 0.97 0.99 1ji8A1 VAL 16 HG23 -0.21 0.02 -0.28 -0.04 0.95 0.43 1ji8A1 ILE 17 H 0.08 0.17 0.10 -0.55 8.25 8.05 1ji8A1 ILE 17 HA 0.06 0.13 0.84 -0.75 4.18 4.45 1ji8A1 ILE 17 HB 0.07 -0.00 -0.02 -0.04 1.89 1.90 1ji8A1 ILE 17 HG12 0.01 0.00 -0.20 -0.04 1.49 1.27 1ji8A1 ILE 17 HG13 0.04 -0.01 -0.13 -0.04 1.21 1.06 1ji8A1 ILE 17 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 1ji8A1 ILE 17 HD13 0.03 0.03 -0.04 -0.04 0.88 0.85 1ji8A1 LEU 18 H 0.10 0.43 0.21 -0.55 8.37 8.57 1ji8A1 LEU 18 HA 0.17 0.27 0.88 -0.75 4.35 4.92 1ji8A1 LEU 18 HB2 0.25 0.33 0.18 -0.04 1.64 2.35 1ji8A1 LEU 18 HB3 0.16 -0.07 0.02 -0.04 1.64 1.71 1ji8A1 LEU 18 HG 0.32 -0.03 -0.40 -0.04 1.64 1.49 1ji8A1 LEU 18 HD13 0.25 -0.00 -0.17 -0.04 0.93 0.97 1ji8A1 LEU 18 HD23 0.15 -0.01 -0.41 -0.04 0.89 0.59 1ji8A1 ASP 19 H 0.15 0.56 0.16 -0.55 8.40 8.73 1ji8A1 ASP 19 HA 0.08 0.10 0.58 -0.75 4.63 4.64 1ji8A1 ASP 19 HB2 0.13 0.10 0.08 -0.04 2.71 2.98 1ji8A1 ASP 19 HB3 0.17 0.07 0.07 -0.04 2.70 2.97 1ji8A1 GLU 20 H 0.10 0.10 0.13 -0.55 8.60 8.39 1ji8A1 GLU 20 HA 0.05 0.08 0.28 -0.75 4.29 3.94 1ji8A1 GLU 20 HB2 0.07 -0.01 0.17 -0.04 2.09 2.28 1ji8A1 GLU 20 HB3 0.11 0.02 -0.02 -0.04 1.99 2.06 1ji8A1 GLU 20 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1ji8A1 GLU 20 HG3 0.04 0.07 0.07 -0.04 2.34 2.47 1ji8A1 ASP 21 H 0.00 0.18 0.11 -0.55 8.40 8.15 1ji8A1 ASP 21 HA -0.11 0.04 0.30 -0.75 4.63 4.11 1ji8A1 ASP 21 HB2 0.03 -0.12 -0.72 -0.04 2.71 1.86 1ji8A1 ASP 21 HB3 -0.52 0.06 0.09 -0.04 2.70 2.30 1ji8A1 CYS 22 H -0.01 0.09 -0.35 -0.55 8.50 7.68 1ji8A1 CYS 22 HA 0.04 -0.02 0.18 -0.75 4.58 4.03 1ji8A1 CYS 22 HB2 -0.15 0.21 -0.17 -0.04 2.97 2.82 1ji8A1 CYS 22 HB3 -0.05 -0.04 0.08 -0.04 2.97 2.92 1ji8A1 PHE 23 H 0.15 0.22 -0.34 -0.55 8.34 7.82 1ji8A1 PHE 23 HA 0.03 0.18 0.68 -0.75 4.62 4.75 1ji8A1 PHE 23 HB2 0.03 0.09 -0.06 -0.04 3.15 3.17 1ji8A1 PHE 23 HB3 0.04 -0.03 -0.15 -0.04 3.06 2.89 1ji8A1 PHE 23 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 1ji8A1 PHE 23 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1ji8A1 PHE 23 HZ -0.00 -0.06 -0.02 -0.04 7.32 7.20 1ji8A1 MET 24 H 0.31 0.20 0.09 -0.55 8.47 8.52 1ji8A1 MET 24 HA 0.18 0.09 0.43 -0.75 4.52 4.47 1ji8A1 MET 24 HB2 0.16 0.13 0.12 -0.04 2.15 2.51 1ji8A1 MET 24 HB3 0.08 -0.01 -0.02 -0.04 2.03 2.05 1ji8A1 MET 24 HG2 0.11 -0.01 -0.18 -0.04 2.63 2.52 1ji8A1 MET 24 HG3 0.18 -0.04 -0.03 -0.04 2.56 2.63 1ji8A1 MET 24 HE3 0.30 -0.02 -0.10 -0.04 2.10 2.24 1ji8A1 GLN 25 H 0.13 0.41 0.21 -0.55 8.47 8.68 1ji8A1 GLN 25 HA 0.07 0.21 0.79 -0.75 4.36 4.69 1ji8A1 GLN 25 HB2 0.10 0.03 0.00 -0.04 2.15 2.24 1ji8A1 GLN 25 HB3 0.07 -0.03 0.17 -0.04 2.02 2.19 1ji8A1 GLN 25 HG2 0.09 0.04 -0.32 -0.04 2.40 2.17 1ji8A1 GLN 25 HG3 0.08 -0.09 -0.04 -0.04 2.39 2.30 1ji8A1 GLN 25 HE21 0.01 0.03 -0.01 -0.04 6.97 6.97 1ji8A1 GLN 25 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 1ji8A1 ASN 26 H 0.10 0.15 -0.36 -0.55 8.53 7.87 1ji8A1 ASN 26 HA 0.09 0.15 0.65 -0.75 4.76 4.89 1ji8A1 ASN 26 HB2 0.08 -0.02 0.24 -0.04 2.88 3.14 1ji8A1 ASN 26 HB3 0.07 0.13 -0.04 -0.04 2.79 2.91 1ji8A1 ASN 26 HD21 0.10 0.07 0.15 -0.04 7.03 7.31 1ji8A1 ASN 26 HD22 0.13 0.02 0.07 -0.04 7.74 7.93 1ji8A1 PRO 27 HA 0.09 0.12 0.50 -0.51 4.44 4.64 1ji8A1 PRO 27 HB2 0.02 0.03 0.13 -0.04 2.28 2.42 1ji8A1 PRO 27 HB3 -0.20 0.41 0.22 -0.04 2.02 2.41 1ji8A1 PRO 27 HG2 0.19 0.01 -0.00 -0.04 2.03 2.19 1ji8A1 PRO 27 HG3 0.17 0.12 0.06 -0.04 2.03 2.34 1ji8A1 PRO 27 HD2 0.10 0.10 0.03 -0.04 3.68 3.88 1ji8A1 PRO 27 HD3 0.08 0.11 -0.08 -0.04 3.65 3.72 1ji8A1 GLU 28 H 0.11 0.00 -0.60 -0.55 8.60 7.57 1ji8A1 GLU 28 HA 0.13 0.15 0.55 -0.75 4.29 4.36 1ji8A1 GLU 28 HB2 0.08 -0.05 0.08 -0.04 2.09 2.16 1ji8A1 GLU 28 HB3 0.07 0.02 -0.02 -0.04 1.99 2.02 1ji8A1 GLU 28 HG2 0.10 0.04 -0.02 -0.04 2.34 2.42 1ji8A1 GLU 28 HG3 0.07 -0.00 0.02 -0.04 2.34 2.39 1ji8A1 ASP 29 H 0.13 0.24 -0.18 -0.55 8.40 8.04 1ji8A1 ASP 29 HA 0.08 0.21 0.84 -0.75 4.63 5.01 1ji8A1 ASP 29 HB2 0.06 -0.04 0.10 -0.04 2.71 2.79 1ji8A1 ASP 29 HB3 0.04 -0.01 0.18 -0.04 2.70 2.87 1ji8A1 TRP 30 H 0.31 0.21 -0.41 -0.55 7.97 7.54 1ji8A1 TRP 30 HA 0.05 -0.04 0.52 -0.75 4.62 4.40 1ji8A1 TRP 30 HB2 0.01 -0.02 0.15 -0.04 3.23 3.33 1ji8A1 TRP 30 HB3 0.02 0.10 0.14 -0.04 3.23 3.45 1ji8A1 TRP 30 HD1 0.04 -0.10 -0.05 -0.04 7.22 7.07 1ji8A1 TRP 30 HE1 0.08 0.28 -0.00 -0.04 10.20 10.52 1ji8A1 TRP 30 HE3 0.05 -0.01 -0.20 -0.04 7.59 7.38 1ji8A1 TRP 30 HZ2 0.42 -0.04 -0.01 -0.04 7.44 7.77 1ji8A1 TRP 30 HZ3 0.05 -0.06 -0.08 -0.04 7.13 7.00 1ji8A1 TRP 30 HH2 0.33 -0.07 -0.09 -0.04 7.19 7.32 1ji8A1 ASP 31 H -0.86 0.06 0.23 -0.55 8.40 7.28 1ji8A1 ASP 31 HA -0.53 0.25 0.61 -0.75 4.63 4.20 1ji8A1 ASP 31 HB2 -0.16 0.23 -0.42 -0.04 2.71 2.33 1ji8A1 ASP 31 HB3 -0.24 -0.25 0.05 -0.04 2.70 2.22 1ji8A1 GLU 32 H -0.31 0.23 0.17 -0.55 8.60 8.14 1ji8A1 GLU 32 HA 0.02 0.14 0.49 -0.75 4.29 4.19 1ji8A1 GLU 32 HB2 -0.13 -0.01 0.12 -0.04 2.09 2.04 1ji8A1 GLU 32 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 1ji8A1 GLU 32 HG2 -0.69 0.06 0.02 -0.04 2.34 1.69 1ji8A1 GLU 32 HG3 -0.35 -0.04 0.10 -0.04 2.34 2.01 1ji8A1 LYS 33 H -0.13 0.10 -0.08 -0.55 8.42 7.76 1ji8A1 LYS 33 HA 0.04 0.12 0.40 -0.75 4.32 4.13 1ji8A1 LYS 33 HB2 -0.09 0.01 0.04 -0.04 1.87 1.79 1ji8A1 LYS 33 HB3 -0.05 0.04 -0.10 -0.04 1.79 1.64 1ji8A1 LYS 33 HG2 -0.04 -0.09 -0.00 -0.04 1.46 1.29 1ji8A1 LYS 33 HG3 -0.05 0.08 -0.01 -0.04 1.46 1.44 1ji8A1 LYS 33 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1ji8A1 LYS 33 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1ji8A1 LYS 33 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1ji8A1 LYS 33 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1ji8A1 VAL 34 H -0.18 0.03 -0.31 -0.55 8.24 7.23 1ji8A1 VAL 34 HA 0.07 0.08 0.38 -0.75 4.13 3.91 1ji8A1 VAL 34 HB -0.36 -0.09 0.19 -0.04 2.12 1.81 1ji8A1 VAL 34 HG13 0.12 0.02 -0.06 -0.04 0.97 1.01 1ji8A1 VAL 34 HG23 -0.14 0.01 0.01 -0.04 0.95 0.79 1ji8A1 ALA 35 H -0.29 0.41 -0.05 -0.55 8.40 7.92 1ji8A1 ALA 35 HA 0.21 0.14 0.42 -0.75 4.34 4.35 1ji8A1 ALA 35 HB3 0.22 0.10 0.12 -0.04 1.41 1.81 1ji8A1 GLU 36 H 0.12 0.44 -0.23 -0.55 8.60 8.38 1ji8A1 GLU 36 HA -0.07 -0.03 0.35 -0.75 4.29 3.79 1ji8A1 GLU 36 HB2 0.22 0.01 0.14 -0.04 2.09 2.41 1ji8A1 GLU 36 HB3 0.13 0.07 0.08 -0.04 1.99 2.23 1ji8A1 GLU 36 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.22 1ji8A1 GLU 36 HG3 0.12 -0.08 -0.01 -0.04 2.34 2.33 1ji8A1 TRP 37 H 0.24 0.26 -0.63 -0.55 7.97 7.30 1ji8A1 TRP 37 HA -0.04 0.02 0.41 -0.75 4.62 4.26 1ji8A1 TRP 37 HB2 -0.03 0.14 0.16 -0.04 3.23 3.45 1ji8A1 TRP 37 HB3 -0.03 0.12 0.28 -0.04 3.23 3.55 1ji8A1 TRP 37 HD1 -0.04 -0.01 -0.01 -0.04 7.22 7.11 1ji8A1 TRP 37 HE1 -0.09 -0.00 -0.06 -0.04 10.20 10.00 1ji8A1 TRP 37 HE3 -0.01 0.05 -0.04 -0.04 7.59 7.56 1ji8A1 TRP 37 HZ2 -0.45 0.00 -0.10 -0.04 7.44 6.85 1ji8A1 TRP 37 HZ3 0.04 0.02 -0.16 -0.04 7.13 6.98 1ji8A1 TRP 37 HH2 -0.28 0.03 -0.18 -0.04 7.19 6.72 1ji8A1 LEU 38 H 0.25 0.57 0.03 -0.55 8.37 8.67 1ji8A1 LEU 38 HA -0.75 0.02 0.33 -0.75 4.35 3.19 1ji8A1 LEU 38 HB2 0.13 0.16 0.15 -0.04 1.64 2.04 1ji8A1 LEU 38 HB3 -0.06 0.02 -0.07 -0.04 1.64 1.49 1ji8A1 LEU 38 HG -0.21 -0.05 -0.04 -0.04 1.64 1.30 1ji8A1 LEU 38 HD13 0.23 0.01 -0.10 -0.04 0.93 1.03 1ji8A1 LEU 38 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.63 1ji8A1 ALA 39 H -0.09 0.49 -0.35 -0.55 8.40 7.90 1ji8A1 ALA 39 HA -0.14 -0.02 0.42 -0.75 4.34 3.84 1ji8A1 ALA 39 HB3 -0.17 0.04 0.07 -0.04 1.41 1.31 1ji8A1 ARG 40 H -0.17 0.45 -0.42 -0.55 8.46 7.77 1ji8A1 ARG 40 HA -0.12 -0.04 0.31 -0.75 4.34 3.73 1ji8A1 ARG 40 HB2 -0.06 0.14 0.14 -0.04 1.90 2.08 1ji8A1 ARG 40 HB3 -0.16 0.10 0.20 -0.04 1.80 1.90 1ji8A1 ARG 40 HG2 -0.10 -0.05 -0.23 -0.04 1.67 1.25 1ji8A1 ARG 40 HG3 -0.05 0.04 -0.15 -0.04 1.67 1.47 1ji8A1 ARG 40 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.16 1ji8A1 ARG 40 HD3 -0.03 -0.06 -0.09 -0.04 3.22 3.00 1ji8A1 GLU 41 H -0.40 0.46 -0.14 -0.55 8.60 7.98 1ji8A1 GLU 41 HA -0.24 0.06 0.43 -0.75 4.29 3.78 1ji8A1 GLU 41 HB2 -0.76 0.08 0.10 -0.04 2.09 1.48 1ji8A1 GLU 41 HB3 -0.45 -0.02 -0.09 -0.04 1.99 1.38 1ji8A1 GLU 41 HG2 -0.31 0.01 0.00 -0.04 2.34 2.00 1ji8A1 GLU 41 HG3 -0.48 -0.02 -0.06 -0.04 2.34 1.75 1ji8A1 LEU 42 H -0.23 0.31 -0.31 -0.55 8.37 7.59 1ji8A1 LEU 42 HA -0.14 0.11 0.65 -0.75 4.35 4.21 1ji8A1 LEU 42 HB2 -0.17 0.27 0.19 -0.04 1.64 1.89 1ji8A1 LEU 42 HB3 -0.11 -0.05 0.05 -0.04 1.64 1.49 1ji8A1 LEU 42 HG -0.12 -0.00 0.02 -0.04 1.64 1.50 1ji8A1 LEU 42 HD13 -0.20 0.01 -0.10 -0.04 0.93 0.59 1ji8A1 LEU 42 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.72 1ji8A1 GLU 43 H -0.12 0.24 0.16 -0.55 8.60 8.33 1ji8A1 GLU 43 HA -0.06 0.09 0.54 -0.75 4.29 4.10 1ji8A1 GLU 43 HB2 -0.11 0.13 0.28 -0.04 2.09 2.35 1ji8A1 GLU 43 HB3 -0.09 -0.08 0.04 -0.04 1.99 1.82 1ji8A1 GLU 43 HG2 -0.02 0.06 0.07 -0.04 2.34 2.41 1ji8A1 GLU 43 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 1ji8A1 GLY 44 H -0.12 0.31 -0.06 -0.55 8.43 8.02 1ji8A1 GLY 44 HA2 -0.09 0.35 0.32 -0.51 4.01 4.08 1ji8A1 GLY 44 HA3 -0.07 0.11 0.72 -0.51 4.01 4.27 1ji8A1 ILE 45 H -0.10 0.09 -0.21 -0.55 8.25 7.48 1ji8A1 ILE 45 HA -0.04 -0.04 0.30 -0.75 4.18 3.64 1ji8A1 ILE 45 HB -0.14 0.03 -0.08 -0.04 1.89 1.65 1ji8A1 ILE 45 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 1ji8A1 ILE 45 HG13 -0.10 0.05 -0.06 -0.04 1.21 1.06 1ji8A1 ILE 45 HG23 -0.04 -0.06 -0.26 -0.04 0.93 0.53 1ji8A1 ILE 45 HD13 -0.41 -0.01 0.01 -0.04 0.88 0.43 1ji8A1 GLN 46 H -0.01 0.07 0.21 -0.55 8.47 8.19 1ji8A1 GLN 46 HA -0.01 0.18 0.61 -0.75 4.36 4.39 1ji8A1 GLN 46 HB2 0.00 -0.07 0.09 -0.04 2.15 2.13 1ji8A1 GLN 46 HB3 0.00 -0.02 0.08 -0.04 2.02 2.05 1ji8A1 GLN 46 HG2 -0.02 0.11 -0.00 -0.04 2.40 2.45 1ji8A1 GLN 46 HG3 -0.02 0.03 0.15 -0.04 2.39 2.52 1ji8A1 GLN 46 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1ji8A1 GLN 46 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 1ji8A1 LYS 47 H 0.01 0.03 -0.09 -0.55 8.42 7.82 1ji8A1 LYS 47 HA 0.06 0.19 0.81 -0.75 4.32 4.63 1ji8A1 LYS 47 HB2 0.06 0.04 -0.03 -0.04 1.87 1.90 1ji8A1 LYS 47 HB3 0.04 0.06 -0.16 -0.04 1.79 1.69 1ji8A1 LYS 47 HG2 0.02 0.02 -0.00 -0.04 1.46 1.46 1ji8A1 LYS 47 HG3 0.03 -0.07 0.18 -0.04 1.46 1.56 1ji8A1 LYS 47 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 1ji8A1 LYS 47 HD3 0.04 0.05 -0.05 -0.04 1.68 1.68 1ji8A1 LYS 47 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 1ji8A1 LYS 47 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 1ji8A1 MET 48 H 0.09 0.19 -0.04 -0.55 8.47 8.17 1ji8A1 MET 48 HA 0.02 -0.05 0.33 -0.75 4.52 4.06 1ji8A1 MET 48 HB2 0.32 0.00 0.14 -0.04 2.15 2.57 1ji8A1 MET 48 HB3 -0.19 0.03 0.00 -0.04 2.03 1.83 1ji8A1 MET 48 HG2 -0.13 0.05 -0.01 -0.04 2.63 2.50 1ji8A1 MET 48 HG3 -0.37 0.03 -0.03 -0.04 2.56 2.15 1ji8A1 MET 48 HE3 -1.60 0.01 -0.20 -0.04 2.10 0.27 1ji8A1 THR 49 H 0.23 0.03 0.22 -0.55 8.28 8.21 1ji8A1 THR 49 HA 0.08 0.19 0.44 -0.75 4.39 4.34 1ji8A1 THR 49 HB -0.05 -0.06 0.24 -0.04 4.32 4.41 1ji8A1 THR 49 HG23 0.01 0.08 0.12 -0.04 1.22 1.39 1ji8A1 GLU 50 H 0.04 0.17 0.18 -0.55 8.60 8.44 1ji8A1 GLU 50 HA 0.20 0.20 0.54 -0.75 4.29 4.48 1ji8A1 GLU 50 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 1ji8A1 GLU 50 HB3 0.07 0.03 -0.02 -0.04 1.99 2.03 1ji8A1 GLU 50 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 1ji8A1 GLU 50 HG3 0.12 0.04 0.04 -0.04 2.34 2.51 1ji8A1 GLU 51 H -0.04 0.04 -0.07 -0.55 8.60 7.98 1ji8A1 GLU 51 HA 0.16 0.15 0.49 -0.75 4.29 4.34 1ji8A1 GLU 51 HB2 -0.24 -0.04 0.12 -0.04 2.09 1.89 1ji8A1 GLU 51 HB3 -0.05 0.06 -0.03 -0.04 1.99 1.92 1ji8A1 GLU 51 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1ji8A1 GLU 51 HG3 0.10 0.05 0.01 -0.04 2.34 2.46 1ji8A1 HIS 52 H -0.25 0.04 -0.19 -0.55 8.41 7.47 1ji8A1 HIS 52 HA -0.07 0.08 0.30 -0.75 4.63 4.19 1ji8A1 HIS 52 HB2 -0.24 -0.01 0.02 -0.04 3.26 3.00 1ji8A1 HIS 52 HB3 -0.37 0.12 -0.07 -0.04 3.20 2.84 1ji8A1 HIS 52 HD2 -0.47 0.00 -0.05 -0.04 6.97 6.41 1ji8A1 HIS 52 HE1 -0.18 0.07 0.04 -0.04 7.75 7.64 1ji8A1 TRP 53 H 0.19 0.23 -0.37 -0.55 7.97 7.48 1ji8A1 TRP 53 HA 0.18 0.08 0.29 -0.75 4.62 4.43 1ji8A1 TRP 53 HB2 0.11 0.07 0.01 -0.04 3.23 3.38 1ji8A1 TRP 53 HB3 0.12 0.02 -0.07 -0.04 3.23 3.27 1ji8A1 TRP 53 HD1 0.08 0.19 -0.06 -0.04 7.22 7.39 1ji8A1 TRP 53 HE1 0.05 -0.00 -0.00 -0.04 10.20 10.20 1ji8A1 TRP 53 HE3 0.23 -0.02 -0.04 -0.04 7.59 7.72 1ji8A1 TRP 53 HZ2 -0.03 0.03 0.07 -0.04 7.44 7.47 1ji8A1 TRP 53 HZ3 0.65 0.10 -0.09 -0.04 7.13 7.74 1ji8A1 TRP 53 HH2 -0.14 0.05 -0.01 -0.04 7.19 7.05 1ji8A1 LYS 54 H 0.30 0.14 -0.66 -0.55 8.42 7.65 1ji8A1 LYS 54 HA 0.26 0.05 0.38 -0.75 4.32 4.26 1ji8A1 LYS 54 HB2 0.24 0.20 0.37 -0.04 1.87 2.64 1ji8A1 LYS 54 HB3 0.39 -0.08 0.13 -0.04 1.79 2.19 1ji8A1 LYS 54 HG2 0.20 -0.02 0.02 -0.04 1.46 1.62 1ji8A1 LYS 54 HG3 0.17 0.03 0.05 -0.04 1.46 1.67 1ji8A1 LYS 54 HD2 0.12 -0.05 -0.05 -0.04 1.69 1.67 1ji8A1 LYS 54 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 1ji8A1 LYS 54 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ji8A1 LYS 54 HE3 0.07 0.02 -0.01 -0.04 2.99 3.02 1ji8A1 LEU 55 H 0.21 0.47 0.03 -0.55 8.37 8.54 1ji8A1 LEU 55 HA 0.15 0.01 0.38 -0.75 4.35 4.13 1ji8A1 LEU 55 HB2 -0.31 -0.02 0.11 -0.04 1.64 1.37 1ji8A1 LEU 55 HB3 0.03 0.08 0.07 -0.04 1.64 1.78 1ji8A1 LEU 55 HG -0.05 0.00 -0.06 -0.04 1.64 1.49 1ji8A1 LEU 55 HD13 -0.50 -0.02 -0.03 -0.04 0.93 0.34 1ji8A1 LEU 55 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.71 1ji8A1 VAL 56 H 0.19 0.48 -0.26 -0.55 8.24 8.10 1ji8A1 VAL 56 HA 0.11 -0.01 0.27 -0.75 4.13 3.75 1ji8A1 VAL 56 HB 0.36 0.02 0.09 -0.04 2.12 2.56 1ji8A1 VAL 56 HG13 0.42 -0.00 -0.17 -0.04 0.97 1.17 1ji8A1 VAL 56 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.85 1ji8A1 LYS 57 H 0.30 0.39 -0.65 -0.55 8.42 7.91 1ji8A1 LYS 57 HA 0.22 0.03 0.49 -0.75 4.32 4.31 1ji8A1 LYS 57 HB2 0.28 0.35 0.33 -0.04 1.87 2.79 1ji8A1 LYS 57 HB3 0.20 -0.08 0.03 -0.04 1.79 1.89 1ji8A1 LYS 57 HG2 0.17 -0.04 0.04 -0.04 1.46 1.58 1ji8A1 LYS 57 HG3 0.27 0.01 0.02 -0.04 1.46 1.72 1ji8A1 LYS 57 HD2 0.16 -0.00 -0.02 -0.04 1.69 1.78 1ji8A1 LYS 57 HD3 0.11 -0.03 -0.02 -0.04 1.68 1.70 1ji8A1 LYS 57 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1ji8A1 LYS 57 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1ji8A1 TYR 58 H 0.31 0.47 0.06 -0.55 8.29 8.58 1ji8A1 TYR 58 HA 0.11 0.02 0.38 -0.75 4.56 4.32 1ji8A1 TYR 58 HB2 0.14 0.02 0.14 -0.04 3.06 3.33 1ji8A1 TYR 58 HB3 0.10 0.05 0.14 -0.04 2.98 3.22 1ji8A1 TYR 58 HD2 0.07 0.00 -0.16 -0.04 7.15 7.02 1ji8A1 TYR 58 HE2 -0.00 0.04 0.02 -0.04 6.85 6.87 1ji8A1 LEU 59 H 0.24 0.52 -0.29 -0.55 8.37 8.29 1ji8A1 LEU 59 HA 0.23 -0.02 0.42 -0.75 4.35 4.23 1ji8A1 LEU 59 HB2 0.10 0.14 0.06 -0.04 1.64 1.90 1ji8A1 LEU 59 HB3 0.04 0.05 -0.08 -0.04 1.64 1.61 1ji8A1 LEU 59 HG 0.13 -0.05 0.01 -0.04 1.64 1.69 1ji8A1 LEU 59 HD13 0.04 0.03 -0.07 -0.04 0.93 0.89 1ji8A1 LEU 59 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1ji8A1 ARG 60 H 0.09 0.39 -0.27 -0.55 8.46 8.12 1ji8A1 ARG 60 HA -0.01 0.04 0.35 -0.75 4.34 3.96 1ji8A1 ARG 60 HB2 -0.07 0.08 0.18 -0.04 1.90 2.05 1ji8A1 ARG 60 HB3 0.07 0.17 0.21 -0.04 1.80 2.21 1ji8A1 ARG 60 HG2 -0.02 -0.01 0.07 -0.04 1.67 1.68 1ji8A1 ARG 60 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.57 1ji8A1 ARG 60 HD2 0.07 0.03 -0.16 -0.04 3.22 3.13 1ji8A1 ARG 60 HD3 0.07 -0.03 -0.47 -0.04 3.22 2.76 1ji8A1 GLU 61 H 0.07 0.35 -0.50 -0.55 8.60 7.97 1ji8A1 GLU 61 HA 0.05 0.07 0.49 -0.75 4.29 4.15 1ji8A1 GLU 61 HB2 -0.02 0.03 0.09 -0.04 2.09 2.14 1ji8A1 GLU 61 HB3 -0.12 0.12 0.15 -0.04 1.99 2.10 1ji8A1 GLU 61 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.14 1ji8A1 GLU 61 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1ji8A1 TYR 62 H 0.17 0.39 -0.01 -0.55 8.29 8.29 1ji8A1 TYR 62 HA 0.02 0.02 0.44 -0.75 4.56 4.29 1ji8A1 TYR 62 HB2 0.04 0.06 0.17 -0.04 3.06 3.29 1ji8A1 TYR 62 HB3 0.13 0.12 0.10 -0.04 2.98 3.28 1ji8A1 TYR 62 HD2 0.07 0.06 -0.05 -0.04 7.15 7.19 1ji8A1 TYR 62 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 1ji8A1 TRP 63 H 0.33 0.49 -0.39 -0.55 7.97 7.85 1ji8A1 TRP 63 HA -0.00 -0.15 0.52 -0.75 4.62 4.24 1ji8A1 TRP 63 HB2 0.01 0.10 0.09 -0.04 3.23 3.38 1ji8A1 TRP 63 HB3 -0.04 0.16 0.01 -0.04 3.23 3.32 1ji8A1 TRP 63 HD1 0.02 0.29 0.07 -0.04 7.22 7.56 1ji8A1 TRP 63 HE1 -0.01 0.07 -0.13 -0.04 10.20 10.09 1ji8A1 TRP 63 HE3 -0.07 0.05 -0.07 -0.04 7.59 7.46 1ji8A1 TRP 63 HZ2 -0.03 0.01 0.06 -0.04 7.44 7.44 1ji8A1 TRP 63 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.03 1ji8A1 TRP 63 HH2 -0.03 -0.06 0.03 -0.04 7.19 7.09 1ji8A1 GLU 64 H 0.04 0.37 -0.83 -0.55 8.60 7.63 1ji8A1 GLU 64 HA -0.18 0.15 0.69 -0.75 4.29 4.20 1ji8A1 GLU 64 HB2 0.04 0.16 0.13 -0.04 2.09 2.38 1ji8A1 GLU 64 HB3 -0.03 -0.06 0.10 -0.04 1.99 1.96 1ji8A1 GLU 64 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.30 1ji8A1 GLU 64 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1ji8A1 THR 65 H -0.21 0.20 -0.27 -0.55 8.28 7.45 1ji8A1 THR 65 HA -0.13 0.18 0.87 -0.75 4.39 4.55 1ji8A1 THR 65 HB -0.32 -0.05 0.09 -0.04 4.32 4.00 1ji8A1 THR 65 HG23 -0.09 -0.01 0.02 -0.04 1.22 1.09 1ji8A1 PHE 66 H -0.18 -0.01 0.14 -0.55 8.34 7.74 1ji8A1 PHE 66 HA -0.19 0.22 0.85 -0.75 4.62 4.75 1ji8A1 PHE 66 HB2 -0.21 -0.03 -0.14 -0.04 3.15 2.72 1ji8A1 PHE 66 HB3 -0.18 -0.06 -0.05 -0.04 3.06 2.73 1ji8A1 PHE 66 HD2 -0.09 0.03 -0.19 -0.04 7.28 6.99 1ji8A1 PHE 66 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 1ji8A1 PHE 66 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.20 1ji8A1 GLY 67 H -0.19 -0.11 0.16 -0.55 8.43 7.74 1ji8A1 GLY 67 HA2 -1.07 0.15 0.41 -0.51 4.01 2.99 1ji8A1 GLY 67 HA3 -0.44 0.20 0.82 -0.51 4.01 4.08 1ji8A1 THR 68 H 0.11 0.03 0.14 -0.55 8.28 8.01 1ji8A1 THR 68 HA 0.19 0.26 0.72 -0.75 4.39 4.81 1ji8A1 THR 68 HB 0.09 -0.10 0.05 -0.04 4.32 4.32 1ji8A1 THR 68 HG23 0.11 0.03 -0.42 -0.04 1.22 0.90 1ji8A1 CYS 69 H 0.14 0.12 -0.03 -0.55 8.50 8.17 1ji8A1 CYS 69 HA 0.19 0.16 0.70 -0.75 4.58 4.87 1ji8A1 CYS 69 HB2 0.12 -0.02 -0.23 -0.04 2.97 2.80 1ji8A1 CYS 69 HB3 0.06 -0.05 0.09 -0.04 2.97 3.04 1ji8A1 PRO 70 HA 0.03 0.07 0.44 -0.51 4.44 4.47 1ji8A1 PRO 70 HB2 -0.06 -0.04 0.04 -0.04 2.28 2.17 1ji8A1 PRO 70 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1ji8A1 PRO 70 HG2 -0.11 0.06 -0.02 -0.04 2.03 1.92 1ji8A1 PRO 70 HG3 -0.30 0.04 -0.01 -0.04 2.03 1.72 1ji8A1 PRO 70 HD2 0.15 0.16 0.11 -0.04 3.68 4.07 1ji8A1 PRO 70 HD3 0.28 0.09 -0.08 -0.04 3.65 3.90 1ji8A1 PRO 71 HA -0.02 0.17 0.41 -0.51 4.44 4.49 1ji8A1 PRO 71 HB2 -0.02 -0.29 0.23 -0.04 2.28 2.16 1ji8A1 PRO 71 HB3 -0.01 0.14 0.15 -0.04 2.02 2.26 1ji8A1 PRO 71 HG2 -0.02 -0.17 0.04 -0.04 2.03 1.83 1ji8A1 PRO 71 HG3 -0.01 0.14 0.09 -0.04 2.03 2.21 1ji8A1 PRO 71 HD2 -0.02 0.10 0.17 -0.04 3.68 3.88 1ji8A1 PRO 71 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 1ji8A1 ILE 72 H -0.03 0.14 0.14 -0.55 8.25 7.94 1ji8A1 ILE 72 HA -0.07 0.27 0.78 -0.75 4.18 4.41 1ji8A1 ILE 72 HB -0.07 0.13 -0.10 -0.04 1.89 1.80 1ji8A1 ILE 72 HG12 -0.08 0.02 -0.06 -0.04 1.49 1.33 1ji8A1 ILE 72 HG13 -0.04 -0.04 -0.02 -0.04 1.21 1.07 1ji8A1 ILE 72 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1ji8A1 ILE 72 HD13 -0.15 0.00 0.02 -0.04 0.88 0.71 1ji8A1 LYS 73 H -0.03 0.06 -0.01 -0.55 8.42 7.89 1ji8A1 LYS 73 HA -0.02 0.16 0.60 -0.75 4.32 4.30 1ji8A1 LYS 73 HB2 -0.02 -0.07 0.13 -0.04 1.87 1.87 1ji8A1 LYS 73 HB3 -0.02 0.10 -0.04 -0.04 1.79 1.78 1ji8A1 LYS 73 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 1ji8A1 LYS 73 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1ji8A1 LYS 73 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1ji8A1 LYS 73 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1ji8A1 LYS 73 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1ji8A1 LYS 73 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1ji8A1 MET 74 H -0.04 0.04 -0.21 -0.55 8.47 7.71 1ji8A1 MET 74 HA -0.03 0.18 0.57 -0.75 4.52 4.49 1ji8A1 MET 74 HB2 -0.06 -0.01 -0.00 -0.04 2.15 2.04 1ji8A1 MET 74 HB3 -0.06 0.10 -0.06 -0.04 2.03 1.97 1ji8A1 MET 74 HG2 -0.02 0.03 -0.08 -0.04 2.63 2.52 1ji8A1 MET 74 HG3 -0.03 -0.04 -0.03 -0.04 2.56 2.42 1ji8A1 MET 74 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1ji8A1 VAL 75 H -0.08 0.04 -0.33 -0.55 8.24 7.32 1ji8A1 VAL 75 HA -0.11 0.15 0.29 -0.75 4.13 3.71 1ji8A1 VAL 75 HB -0.14 -0.00 -0.04 -0.04 2.12 1.90 1ji8A1 VAL 75 HG13 -0.55 0.01 -0.10 -0.04 0.97 0.29 1ji8A1 VAL 75 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 1ji8A1 THR 76 H -0.05 0.15 -0.61 -0.55 8.28 7.22 1ji8A1 THR 76 HA -0.01 -0.22 0.40 -0.75 4.39 3.80 1ji8A1 THR 76 HB -0.01 0.17 0.00 -0.04 4.32 4.44 1ji8A1 THR 76 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 1ji8A1 LYS 77 H -0.03 0.24 -0.52 -0.55 8.42 7.56 1ji8A1 LYS 77 HA -0.00 -0.01 0.31 -0.75 4.32 3.87 1ji8A1 LYS 77 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 1ji8A1 LYS 77 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 1ji8A1 LYS 77 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 1ji8A1 LYS 77 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1ji8A1 LYS 77 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 1ji8A1 LYS 77 HD3 0.01 -0.02 0.06 -0.04 1.68 1.70 1ji8A1 LYS 77 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1ji8A1 LYS 77 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1ji8A1 GLU 78 H -0.02 0.30 -0.79 -0.55 8.60 7.55 1ji8A1 GLU 78 HA 0.04 0.16 0.75 -0.75 4.29 4.48 1ji8A1 GLU 78 HB2 0.14 0.00 0.05 -0.04 2.09 2.24 1ji8A1 GLU 78 HB3 0.14 -0.01 0.15 -0.04 1.99 2.23 1ji8A1 GLU 78 HG2 0.05 0.27 -0.37 -0.04 2.34 2.24 1ji8A1 GLU 78 HG3 0.06 -0.05 -0.27 -0.04 2.34 2.04 1ji8A1 THR 79 H -0.01 0.34 -0.17 -0.55 8.28 7.89 1ji8A1 THR 79 HA 0.00 0.12 0.59 -0.75 4.39 4.35 1ji8A1 THR 79 HB -0.07 -0.27 0.01 -0.04 4.32 3.95 1ji8A1 THR 79 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 1ji8A1 GLY 80 H -0.01 0.02 0.19 -0.55 8.43 8.09 1ji8A1 GLY 80 HA2 -0.03 0.04 0.32 -0.51 4.01 3.82 1ji8A1 GLY 80 HA3 -0.08 0.24 0.96 -0.51 4.01 4.62 1ji8A1 PHE 81 H 0.10 0.02 0.18 -0.55 8.34 8.09 1ji8A1 PHE 81 HA -0.02 0.20 0.85 -0.75 4.62 4.89 1ji8A1 PHE 81 HB2 -0.07 -0.04 0.02 -0.04 3.15 3.02 1ji8A1 PHE 81 HB3 -0.03 0.01 -0.12 -0.04 3.06 2.88 1ji8A1 PHE 81 HD2 -0.05 -0.05 -0.03 -0.04 7.28 7.10 1ji8A1 PHE 81 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 1ji8A1 PHE 81 HZ 0.01 -0.02 0.02 -0.04 7.32 7.30 1ji8A1 SER 82 H 0.26 0.17 0.15 -0.55 8.46 8.49 1ji8A1 SER 82 HA 0.06 0.20 0.80 -0.75 4.49 4.79 1ji8A1 SER 82 HB2 0.04 0.14 0.10 -0.04 3.95 4.18 1ji8A1 SER 82 HB3 0.07 -0.20 0.15 -0.04 3.93 3.91 1ji8A1 LEU 83 H 0.02 0.26 0.17 -0.55 8.37 8.27 1ji8A1 LEU 83 HA 0.03 0.08 0.35 -0.75 4.35 4.05 1ji8A1 LEU 83 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 1ji8A1 LEU 83 HB3 -0.05 0.01 0.09 -0.04 1.64 1.65 1ji8A1 LEU 83 HG -0.14 -0.00 -0.04 -0.04 1.64 1.42 1ji8A1 LEU 83 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.85 1ji8A1 LEU 83 HD23 -0.15 0.02 -0.02 -0.04 0.89 0.69 1ji8A1 GLU 84 H 0.01 0.05 -0.21 -0.55 8.60 7.91 1ji8A1 GLU 84 HA 0.01 0.13 0.41 -0.75 4.29 4.09 1ji8A1 GLU 84 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.16 1ji8A1 GLU 84 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1ji8A1 GLU 84 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1ji8A1 GLU 84 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1ji8A1 LYS 85 H 0.06 0.05 -0.12 -0.55 8.42 7.85 1ji8A1 LYS 85 HA 0.04 0.09 0.37 -0.75 4.32 4.06 1ji8A1 LYS 85 HB2 0.09 -0.07 0.18 -0.04 1.87 2.03 1ji8A1 LYS 85 HB3 0.10 0.05 -0.00 -0.04 1.79 1.89 1ji8A1 LYS 85 HG2 0.02 0.01 0.05 -0.04 1.46 1.51 1ji8A1 LYS 85 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1ji8A1 LYS 85 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1ji8A1 LYS 85 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 1ji8A1 LYS 85 HE2 0.00 0.02 0.02 -0.04 2.99 3.00 1ji8A1 LYS 85 HE3 0.05 -0.03 0.01 -0.04 2.99 2.99 1ji8A1 ILE 86 H 0.10 0.42 -0.19 -0.55 8.25 8.03 1ji8A1 ILE 86 HA -0.02 0.01 0.33 -0.75 4.18 3.75 1ji8A1 ILE 86 HB 0.08 0.07 0.09 -0.04 1.89 2.09 1ji8A1 ILE 86 HG12 -0.25 -0.00 -0.01 -0.04 1.49 1.20 1ji8A1 ILE 86 HG13 0.08 -0.03 0.04 -0.04 1.21 1.26 1ji8A1 ILE 86 HG23 0.18 -0.01 -0.08 -0.04 0.93 0.98 1ji8A1 ILE 86 HD13 -0.15 -0.03 -0.17 -0.04 0.88 0.49 1ji8A1 TYR 87 H 0.21 0.37 -0.45 -0.55 8.29 7.87 1ji8A1 TYR 87 HA 0.06 -0.11 0.44 -0.75 4.56 4.19 1ji8A1 TYR 87 HB2 0.02 0.23 0.32 -0.04 3.06 3.60 1ji8A1 TYR 87 HB3 0.01 0.03 0.15 -0.04 2.98 3.14 1ji8A1 TYR 87 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 1ji8A1 TYR 87 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1ji8A1 GLN 88 H 0.11 0.42 0.00 -0.55 8.47 8.46 1ji8A1 GLN 88 HA -0.02 0.04 0.44 -0.75 4.36 4.06 1ji8A1 GLN 88 HB2 0.04 -0.06 0.12 -0.04 2.15 2.21 1ji8A1 GLN 88 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 1ji8A1 GLN 88 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.25 1ji8A1 GLN 88 HG3 -0.03 0.06 -0.03 -0.04 2.39 2.35 1ji8A1 GLN 88 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 1ji8A1 GLN 88 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1ji8A1 LEU 89 H -0.05 0.26 -0.48 -0.55 8.37 7.54 1ji8A1 LEU 89 HA -0.16 0.01 0.50 -0.75 4.35 3.95 1ji8A1 LEU 89 HB2 -0.22 0.06 0.16 -0.04 1.64 1.60 1ji8A1 LEU 89 HB3 -0.65 -0.08 -0.03 -0.04 1.64 0.84 1ji8A1 LEU 89 HG -0.15 0.03 -0.05 -0.04 1.64 1.42 1ji8A1 LEU 89 HD13 -0.17 -0.04 -0.12 -0.04 0.93 0.55 1ji8A1 LEU 89 HD23 -0.44 -0.02 0.04 -0.04 0.89 0.42 1ji8A1 PHE 90 H -0.03 0.37 -0.13 -0.55 8.34 8.00 1ji8A1 PHE 90 HA -0.07 0.18 0.82 -0.75 4.62 4.80 1ji8A1 PHE 90 HB2 -0.08 0.03 0.01 -0.04 3.15 3.08 1ji8A1 PHE 90 HB3 -0.12 -0.01 -0.20 -0.04 3.06 2.68 1ji8A1 PHE 90 HD2 -0.09 0.04 -0.00 -0.04 7.28 7.19 1ji8A1 PHE 90 HE2 -0.15 -0.02 -0.05 -0.04 7.38 7.12 1ji8A1 PHE 90 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 1ji8A1 PRO 91 HA -0.08 0.14 0.43 -0.51 4.44 4.43 1ji8A1 PRO 91 HB2 -0.03 0.03 0.15 -0.04 2.28 2.40 1ji8A1 PRO 91 HB3 -0.03 0.08 0.07 -0.04 2.02 2.09 1ji8A1 PRO 91 HG2 -0.01 0.02 0.00 -0.04 2.03 1.99 1ji8A1 PRO 91 HG3 -0.00 0.07 0.02 -0.04 2.03 2.08 1ji8A1 PRO 91 HD2 0.09 0.02 0.00 -0.04 3.68 3.76 1ji8A1 PRO 91 HD3 0.17 0.17 0.14 -0.04 3.65 4.09 1ji8A1 SER 92 H -0.33 0.65 0.06 -0.55 8.46 8.29 1ji8A1 SER 92 HA -1.17 -0.06 0.33 -0.75 4.49 2.84 1ji8A1 SER 92 HB2 -0.38 -0.00 0.04 -0.04 3.95 3.57 1ji8A1 SER 92 HB3 -0.15 0.11 -0.33 -0.04 3.93 3.53 1ji8A1 GLY 93 H -0.07 0.06 -0.26 -0.55 8.43 7.62 1ji8A1 GLY 93 HA2 0.04 -0.07 0.30 -0.51 4.01 3.78 1ji8A1 GLY 93 HA3 0.01 0.24 0.59 -0.51 4.01 4.34 1ji8A1 PRO 94 HA -0.62 0.15 0.40 -0.51 4.44 3.86 1ji8A1 PRO 94 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.18 1ji8A1 PRO 94 HB3 0.21 0.13 0.01 -0.04 2.02 2.32 1ji8A1 PRO 94 HG2 0.02 -0.02 -0.02 -0.04 2.03 1.97 1ji8A1 PRO 94 HG3 0.17 0.08 -0.04 -0.04 2.03 2.20 1ji8A1 PRO 94 HD2 0.10 0.12 0.14 -0.04 3.68 4.00 1ji8A1 PRO 94 HD3 0.19 0.05 0.11 -0.04 3.65 3.96 1ji8A1 ALA 95 H -0.16 0.07 -0.40 -0.55 8.40 7.36 1ji8A1 ALA 95 HA -0.10 0.10 0.34 -0.75 4.34 3.93 1ji8A1 ALA 95 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1ji8A1 HIS 96 H -0.02 0.11 -0.00 -0.55 8.41 7.95 1ji8A1 HIS 96 HA 0.00 0.10 0.32 -0.75 4.63 4.30 1ji8A1 HIS 96 HB2 0.05 0.08 0.04 -0.04 3.26 3.38 1ji8A1 HIS 96 HB3 0.02 -0.02 0.09 -0.04 3.20 3.25 1ji8A1 HIS 96 HD2 -0.02 -0.09 0.05 -0.04 6.97 6.88 1ji8A1 HIS 96 HE1 -0.08 0.06 -0.04 -0.04 7.75 7.65 1ji8A1 GLY 97 H -0.99 0.06 -0.64 -0.55 8.43 6.31 1ji8A1 GLY 97 HA2 -0.25 0.08 0.35 -0.51 4.01 3.68 1ji8A1 GLY 97 HA3 -0.62 0.09 0.24 -0.51 4.01 3.21 1ji8A1 ALA 98 H -0.61 0.29 -0.13 -0.55 8.40 7.41 1ji8A1 ALA 98 HA -0.34 -0.03 0.31 -0.75 4.34 3.53 1ji8A1 ALA 98 HB3 -0.24 0.08 0.12 -0.04 1.41 1.33 1ji8A1 CYS 99 H -0.14 0.35 -0.11 -0.55 8.50 8.06 1ji8A1 CYS 99 HA -0.10 0.00 0.29 -0.75 4.58 4.01 1ji8A1 CYS 99 HB2 -0.03 0.05 0.07 -0.04 2.97 3.02 1ji8A1 CYS 99 HB3 0.00 0.04 0.02 -0.04 2.97 3.00 1ji8A1 LYS 100 H -0.04 0.44 -0.44 -0.55 8.42 7.82 1ji8A1 LYS 100 HA 0.09 -0.05 0.43 -0.75 4.32 4.04 1ji8A1 LYS 100 HB2 -0.02 0.36 0.34 -0.04 1.87 2.51 1ji8A1 LYS 100 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.74 1ji8A1 LYS 100 HG2 0.12 -0.09 0.13 -0.04 1.46 1.57 1ji8A1 LYS 100 HG3 0.17 -0.02 0.09 -0.04 1.46 1.65 1ji8A1 LYS 100 HD2 -0.16 -0.02 0.00 -0.04 1.69 1.48 1ji8A1 LYS 100 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 1ji8A1 LYS 100 HE2 -0.04 -0.08 -0.02 -0.04 2.99 2.80 1ji8A1 LYS 100 HE3 -0.07 0.15 0.12 -0.04 2.99 3.15 1ji8A1 VAL 101 H -0.07 0.54 0.03 -0.55 8.24 8.18 1ji8A1 VAL 101 HA 0.08 -0.03 0.39 -0.75 4.13 3.82 1ji8A1 VAL 101 HB -0.04 0.06 0.06 -0.04 2.12 2.16 1ji8A1 VAL 101 HG13 -0.06 -0.03 -0.01 -0.04 0.97 0.84 1ji8A1 VAL 101 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 1ji8A1 ALA 102 H -0.07 0.46 -0.45 -0.55 8.40 7.80 1ji8A1 ALA 102 HA -0.15 -0.04 0.41 -0.75 4.34 3.81 1ji8A1 ALA 102 HB3 -0.25 0.00 0.01 -0.04 1.41 1.13 1ji8A1 GLY 103 H -0.15 0.45 -0.11 -0.55 8.43 8.07 1ji8A1 GLY 103 HA2 -0.04 -0.04 0.26 -0.51 4.01 3.68 1ji8A1 GLY 103 HA3 -0.41 0.08 0.78 -0.51 4.01 3.95 1ji8A1 ALA 104 H -0.21 0.22 0.09 -0.55 8.40 7.96 1ji8A1 ALA 104 HA -0.51 0.22 0.86 -0.75 4.34 4.15 1ji8A1 ALA 104 HB3 -0.36 0.00 -0.07 -0.04 1.41 0.95 1ji8A1 PRO 105 HA -0.08 0.05 0.44 -0.51 4.44 4.33 1ji8A1 PRO 105 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 1ji8A1 PRO 105 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 1ji8A1 PRO 105 HG2 0.21 0.10 0.06 -0.04 2.03 2.36 1ji8A1 PRO 105 HG3 0.19 -0.03 0.07 -0.04 2.03 2.22 1ji8A1 PRO 105 HD2 0.35 0.09 0.21 -0.04 3.68 4.28 1ji8A1 PRO 105 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 1ji8A1 LYS 106 H -0.34 0.01 0.11 -0.55 8.42 7.64 1ji8A1 LYS 106 HA -0.21 0.02 0.29 -0.75 4.32 3.67 1ji8A1 LYS 106 HB2 -0.19 -0.07 -0.00 -0.04 1.87 1.57 1ji8A1 LYS 106 HB3 -0.54 -0.01 0.11 -0.04 1.79 1.31 1ji8A1 LYS 106 HG2 -0.14 -0.02 -0.00 -0.04 1.46 1.25 1ji8A1 LYS 106 HG3 -0.07 0.15 -0.40 -0.04 1.46 1.09 1ji8A1 LYS 106 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.53 1ji8A1 LYS 106 HD3 -0.07 -0.11 -0.09 -0.04 1.68 1.37 1ji8A1 LYS 106 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1ji8A1 LYS 106 HE3 -0.24 0.04 -0.01 -0.04 2.99 2.74 1ji8A1 PRO 107 HA 0.05 0.25 0.47 -0.51 4.44 4.71 1ji8A1 PRO 107 HB2 0.03 0.01 0.14 -0.04 2.28 2.42 1ji8A1 PRO 107 HB3 0.06 0.05 0.13 -0.04 2.02 2.21 1ji8A1 PRO 107 HG2 0.00 -0.10 0.06 -0.04 2.03 1.95 1ji8A1 PRO 107 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1ji8A1 PRO 107 HD2 -0.06 0.01 0.12 -0.04 3.68 3.71 1ji8A1 PRO 107 HD3 -0.02 0.18 0.12 -0.04 3.65 3.89 1ji8A1 THR 108 H 0.01 0.10 -0.04 -0.55 8.28 7.81 1ji8A1 THR 108 HA 0.00 0.14 0.63 -0.75 4.39 4.41 1ji8A1 THR 108 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 1ji8A1 THR 108 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1ji8A1 GLY 109 H -0.01 0.11 -0.13 -0.55 8.43 7.85 1ji8A1 GLY 109 HA2 0.00 0.08 0.35 -0.51 4.01 3.94 1ji8A1 GLY 109 HA3 0.00 -0.10 0.34 -0.51 4.01 3.75 1ji8A1 CYS 110 H 0.01 0.03 0.04 -0.55 8.50 8.02 1ji8A1 CYS 110 HA 0.01 -0.08 0.36 -0.75 4.58 4.11 1ji8A1 CYS 110 HB2 0.01 -0.09 -0.40 -0.04 2.97 2.45 1ji8A1 CYS 110 HB3 0.01 0.26 0.17 -0.04 2.97 3.36 1ji8A1 VAL 111 H 0.01 0.02 -0.00 -0.55 8.24 7.72 1ji8A1 VAL 111 HA 0.01 0.28 0.59 -0.75 4.13 4.25 1ji8A1 VAL 111 HB 0.01 0.02 0.01 -0.04 2.12 2.11 1ji8A1 VAL 111 HG13 0.01 0.01 -0.47 -0.04 0.97 0.47 1ji8A1 VAL 111 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88