============================================================================= 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 -27.402 -16.651 2.492 -99.200 -91.000 PHE 23 1.000 -19.966 -8.207 -8.661 -99.200 -91.000 TRP 30 1.040 -31.076 -4.931 -10.070 -99.200 -91.000 TRP6 30 1.020 -33.061 -3.632 -10.422 -99.200 -91.000 TRP 37 1.040 -32.888 -10.100 0.476 -99.200 -91.000 TRP6 37 1.020 -30.589 -10.705 0.160 -99.200 -91.000 HIS 52 0.900 -31.570 4.445 -1.001 -99.200 -91.000 TRP 53 1.040 -36.865 1.519 -5.441 -99.200 -91.000 TRP6 53 1.020 -35.513 -0.206 -6.414 -99.200 -91.000 TYR 58 0.840 -29.403 10.089 -15.071 -99.200 -91.000 TYR 62 0.840 -25.652 8.327 -18.287 -99.200 -91.000 TRP 63 1.040 -25.088 -1.592 -19.064 -99.200 -91.000 TRP6 63 1.020 -26.806 -3.185 -19.572 -99.200 -91.000 PHE 66 1.000 -22.968 7.756 -21.996 -99.200 -91.000 PHE 81 1.000 -31.129 13.267 -7.088 -99.200 -91.000 TYR 87 0.840 -21.843 12.304 3.535 -99.200 -91.000 PHE 90 1.000 -25.750 4.490 -1.588 -99.200 -91.000 HIS 96 0.900 -17.818 1.660 -2.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ji8A14 MET 1 HA 0.03 -0.11 0.22 -0.75 4.52 3.91 1ji8A14 MET 1 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1ji8A14 MET 1 HB3 -0.01 -0.02 -0.05 -0.04 2.03 1.91 1ji8A14 MET 1 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1ji8A14 MET 1 HG3 0.01 -0.02 0.04 -0.04 2.56 2.54 1ji8A14 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.05 1ji8A14 PRO 2 HA -0.07 0.02 0.41 -0.51 4.44 4.28 1ji8A14 PRO 2 HB2 -0.12 0.04 0.18 -0.04 2.28 2.34 1ji8A14 PRO 2 HB3 -0.12 0.02 0.15 -0.04 2.02 2.02 1ji8A14 PRO 2 HG2 -0.04 0.07 -0.03 -0.04 2.03 1.99 1ji8A14 PRO 2 HG3 -0.06 -0.00 0.07 -0.04 2.03 2.00 1ji8A14 PRO 2 HD2 -0.01 0.25 0.12 -0.04 3.68 4.01 1ji8A14 PRO 2 HD3 -0.03 0.01 0.13 -0.04 3.65 3.73 1ji8A14 VAL 3 H -0.18 0.08 0.11 -0.55 8.24 7.70 1ji8A14 VAL 3 HA -0.24 0.21 0.70 -0.75 4.13 4.05 1ji8A14 VAL 3 HB -1.21 -0.07 -0.03 -0.04 2.12 0.77 1ji8A14 VAL 3 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.75 1ji8A14 VAL 3 HG23 -0.23 -0.01 -0.14 -0.04 0.95 0.53 1ji8A14 LYS 4 H -0.26 0.14 -0.06 -0.55 8.42 7.69 1ji8A14 LYS 4 HA -0.04 0.11 0.67 -0.75 4.32 4.31 1ji8A14 LYS 4 HB2 0.08 -0.03 -0.24 -0.04 1.87 1.64 1ji8A14 LYS 4 HB3 0.07 0.02 -0.02 -0.04 1.79 1.82 1ji8A14 LYS 4 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.34 1ji8A14 LYS 4 HG3 -0.00 0.02 0.09 -0.04 1.46 1.52 1ji8A14 LYS 4 HD2 0.01 0.07 -0.52 -0.04 1.69 1.21 1ji8A14 LYS 4 HD3 0.02 -0.06 -0.14 -0.04 1.68 1.47 1ji8A14 LYS 4 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.88 1ji8A14 LYS 4 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.96 1ji8A14 CYS 5 H -0.01 0.12 0.01 -0.55 8.50 8.07 1ji8A14 CYS 5 HA 0.08 -0.00 0.34 -0.75 4.58 4.24 1ji8A14 CYS 5 HB2 0.06 0.24 0.02 -0.04 2.97 3.24 1ji8A14 CYS 5 HB3 0.03 -0.06 0.01 -0.04 2.97 2.91 1ji8A14 PRO 6 HA 0.07 0.22 0.28 -0.51 4.44 4.49 1ji8A14 PRO 6 HB2 0.05 0.01 -0.10 -0.04 2.28 2.21 1ji8A14 PRO 6 HB3 0.05 -0.19 -0.72 -0.04 2.02 1.12 1ji8A14 PRO 6 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 1ji8A14 PRO 6 HG3 0.03 -0.07 0.08 -0.04 2.03 2.04 1ji8A14 PRO 6 HD2 0.04 0.10 0.27 -0.04 3.68 4.04 1ji8A14 PRO 6 HD3 0.03 0.11 0.29 -0.04 3.65 4.04 1ji8A14 GLY 7 H 0.11 0.44 0.32 -0.55 8.43 8.76 1ji8A14 GLY 7 HA2 0.10 0.03 0.42 -0.51 4.01 4.05 1ji8A14 GLY 7 HA3 0.24 0.17 0.39 -0.51 4.01 4.30 1ji8A14 GLU 8 H 0.05 0.20 0.18 -0.55 8.60 8.48 1ji8A14 GLU 8 HA 0.11 0.25 1.15 -0.75 4.29 5.05 1ji8A14 GLU 8 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 1ji8A14 GLU 8 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 1ji8A14 GLU 8 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.24 1ji8A14 GLU 8 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 1ji8A14 TYR 9 H 0.16 0.48 0.31 -0.55 8.29 8.70 1ji8A14 TYR 9 HA -0.02 0.19 0.91 -0.75 4.56 4.90 1ji8A14 TYR 9 HB2 -0.01 -0.05 -0.05 -0.04 3.06 2.91 1ji8A14 TYR 9 HB3 -0.02 0.06 -0.09 -0.04 2.98 2.89 1ji8A14 TYR 9 HD2 0.10 -0.06 -0.40 -0.04 7.15 6.75 1ji8A14 TYR 9 HE2 0.07 0.14 -0.09 -0.04 6.85 6.93 1ji8A14 GLN 10 H -0.01 0.20 0.16 -0.55 8.47 8.26 1ji8A14 GLN 10 HA -0.13 0.26 1.00 -0.75 4.36 4.73 1ji8A14 GLN 10 HB2 -0.08 0.01 0.06 -0.04 2.15 2.10 1ji8A14 GLN 10 HB3 -0.07 -0.03 -0.00 -0.04 2.02 1.88 1ji8A14 GLN 10 HG2 -0.05 0.02 0.05 -0.04 2.40 2.39 1ji8A14 GLN 10 HG3 -0.03 -0.01 0.25 -0.04 2.39 2.56 1ji8A14 GLN 10 HE21 0.00 0.09 0.08 -0.04 6.97 7.10 1ji8A14 GLN 10 HE22 -0.02 -0.09 -0.01 -0.04 7.69 7.54 1ji8A14 VAL 11 H -0.25 0.31 -0.15 -0.55 8.24 7.60 1ji8A14 VAL 11 HA -0.34 0.17 0.82 -0.75 4.13 4.03 1ji8A14 VAL 11 HB -0.45 0.00 0.01 -0.04 2.12 1.64 1ji8A14 VAL 11 HG13 -0.58 -0.01 -0.16 -0.04 0.97 0.18 1ji8A14 VAL 11 HG23 -1.53 0.02 -0.37 -0.04 0.95 -0.97 1ji8A14 ASP 12 H -0.09 0.19 -0.06 -0.55 8.40 7.89 1ji8A14 ASP 12 HA -0.04 -0.03 0.33 -0.75 4.63 4.14 1ji8A14 ASP 12 HB2 -0.08 0.01 -0.60 -0.04 2.71 2.01 1ji8A14 ASP 12 HB3 -0.05 0.03 0.07 -0.04 2.70 2.71 1ji8A14 GLY 13 H -0.05 0.06 -0.00 -0.55 8.43 7.89 1ji8A14 GLY 13 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1ji8A14 GLY 13 HA3 -0.04 0.03 0.34 -0.51 4.01 3.83 1ji8A14 LYS 14 H -0.08 0.04 -0.29 -0.55 8.42 7.54 1ji8A14 LYS 14 HA -0.07 0.07 0.49 -0.75 4.32 4.06 1ji8A14 LYS 14 HB2 -0.13 0.54 -0.53 -0.04 1.87 1.71 1ji8A14 LYS 14 HB3 -0.17 -0.16 -0.13 -0.04 1.79 1.29 1ji8A14 LYS 14 HG2 -0.10 -0.06 0.06 -0.04 1.46 1.32 1ji8A14 LYS 14 HG3 -0.07 -0.00 0.27 -0.04 1.46 1.62 1ji8A14 LYS 14 HD2 -0.09 0.31 0.01 -0.04 1.69 1.88 1ji8A14 LYS 14 HD3 -0.11 -0.14 0.01 -0.04 1.68 1.39 1ji8A14 LYS 14 HE2 -0.05 -0.01 0.08 -0.04 2.99 2.96 1ji8A14 LYS 14 HE3 -0.05 0.04 0.12 -0.04 2.99 3.07 1ji8A14 LYS 15 H -0.08 0.21 0.15 -0.55 8.42 8.15 1ji8A14 LYS 15 HA -0.08 0.20 0.95 -0.75 4.32 4.63 1ji8A14 LYS 15 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.84 1ji8A14 LYS 15 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.66 1ji8A14 LYS 15 HG2 -0.05 0.05 -0.06 -0.04 1.46 1.35 1ji8A14 LYS 15 HG3 -0.05 -0.05 -0.26 -0.04 1.46 1.06 1ji8A14 LYS 15 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 1ji8A14 LYS 15 HD3 -0.03 0.00 -0.07 -0.04 1.68 1.55 1ji8A14 LYS 15 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.86 1ji8A14 LYS 15 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.85 1ji8A14 VAL 16 H -0.06 0.45 0.28 -0.55 8.24 8.35 1ji8A14 VAL 16 HA -0.07 0.10 0.81 -0.75 4.13 4.22 1ji8A14 VAL 16 HB -0.15 0.15 0.02 -0.04 2.12 2.10 1ji8A14 VAL 16 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.61 1ji8A14 VAL 16 HG23 -0.24 0.08 -0.26 -0.04 0.95 0.49 1ji8A14 ILE 17 H -0.02 0.13 0.06 -0.55 8.25 7.87 1ji8A14 ILE 17 HA 0.05 0.24 1.02 -0.75 4.18 4.73 1ji8A14 ILE 17 HB 0.01 -0.06 0.15 -0.04 1.89 1.95 1ji8A14 ILE 17 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 1ji8A14 ILE 17 HG13 -0.00 -0.08 -0.43 -0.04 1.21 0.66 1ji8A14 ILE 17 HG23 0.03 0.00 -0.14 -0.04 0.93 0.79 1ji8A14 ILE 17 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 1ji8A14 LEU 18 H 0.10 0.49 0.20 -0.55 8.37 8.61 1ji8A14 LEU 18 HA 0.06 0.22 0.43 -0.75 4.35 4.31 1ji8A14 LEU 18 HB2 0.10 0.11 0.20 -0.04 1.64 2.01 1ji8A14 LEU 18 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 1ji8A14 LEU 18 HG 0.08 -0.06 -0.17 -0.04 1.64 1.45 1ji8A14 LEU 18 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 1ji8A14 LEU 18 HD23 0.08 -0.01 -0.31 -0.04 0.89 0.61 1ji8A14 ASP 19 H 0.12 0.49 0.27 -0.55 8.40 8.73 1ji8A14 ASP 19 HA 0.08 0.15 0.40 -0.75 4.63 4.50 1ji8A14 ASP 19 HB2 0.21 0.17 0.18 -0.04 2.71 3.22 1ji8A14 ASP 19 HB3 0.13 -0.20 0.09 -0.04 2.70 2.69 1ji8A14 GLU 20 H 0.06 0.18 0.16 -0.55 8.60 8.45 1ji8A14 GLU 20 HA 0.04 0.17 0.42 -0.75 4.29 4.16 1ji8A14 GLU 20 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 1ji8A14 GLU 20 HB3 0.03 0.01 0.16 -0.04 1.99 2.15 1ji8A14 GLU 20 HG2 0.03 -0.09 0.10 -0.04 2.34 2.34 1ji8A14 GLU 20 HG3 0.01 0.07 -0.24 -0.04 2.34 2.13 1ji8A14 ASP 21 H 0.07 -0.08 -0.59 -0.55 8.40 7.25 1ji8A14 ASP 21 HA 0.02 0.29 0.74 -0.75 4.63 4.93 1ji8A14 ASP 21 HB2 -0.01 -0.08 -0.03 -0.04 2.71 2.55 1ji8A14 ASP 21 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1ji8A14 CYS 22 H 0.07 0.43 -0.47 -0.55 8.50 7.98 1ji8A14 CYS 22 HA 0.07 -0.01 0.21 -0.75 4.58 4.09 1ji8A14 CYS 22 HB2 0.04 0.08 -0.69 -0.04 2.97 2.36 1ji8A14 CYS 22 HB3 0.05 -0.01 0.13 -0.04 2.97 3.11 1ji8A14 PHE 23 H 0.22 -0.16 -0.57 -0.55 8.34 7.28 1ji8A14 PHE 23 HA 0.04 0.18 0.55 -0.75 4.62 4.63 1ji8A14 PHE 23 HB2 0.02 0.02 -0.06 -0.04 3.15 3.09 1ji8A14 PHE 23 HB3 0.02 -0.12 -0.01 -0.04 3.06 2.92 1ji8A14 PHE 23 HD2 0.02 -0.00 -0.05 -0.04 7.28 7.21 1ji8A14 PHE 23 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1ji8A14 PHE 23 HZ 0.00 0.04 -0.02 -0.04 7.32 7.30 1ji8A14 MET 24 H -0.52 0.22 0.12 -0.55 8.47 7.74 1ji8A14 MET 24 HA -0.10 0.08 0.58 -0.75 4.52 4.33 1ji8A14 MET 24 HB2 -0.07 0.07 0.02 -0.04 2.15 2.14 1ji8A14 MET 24 HB3 -0.23 0.07 0.15 -0.04 2.03 1.98 1ji8A14 MET 24 HG2 -0.08 -0.10 -0.27 -0.04 2.63 2.14 1ji8A14 MET 24 HG3 -0.07 -0.07 -0.04 -0.04 2.56 2.35 1ji8A14 MET 24 HE3 -0.09 -0.01 -0.06 -0.04 2.10 1.90 1ji8A14 GLN 25 H -0.07 0.32 0.17 -0.55 8.47 8.35 1ji8A14 GLN 25 HA -0.11 0.16 0.61 -0.75 4.36 4.26 1ji8A14 GLN 25 HB2 0.00 0.13 0.19 -0.04 2.15 2.43 1ji8A14 GLN 25 HB3 0.00 -0.01 0.19 -0.04 2.02 2.16 1ji8A14 GLN 25 HG2 0.11 -0.03 -0.07 -0.04 2.40 2.36 1ji8A14 GLN 25 HG3 0.06 -0.02 0.04 -0.04 2.39 2.43 1ji8A14 GLN 25 HE21 0.23 -0.04 -0.04 -0.04 6.97 7.09 1ji8A14 GLN 25 HE22 0.11 0.02 0.01 -0.04 7.69 7.80 1ji8A14 ASN 26 H -0.09 0.07 -0.70 -0.55 8.53 7.26 1ji8A14 ASN 26 HA -0.02 0.21 0.88 -0.75 4.76 5.07 1ji8A14 ASN 26 HB2 -0.04 -0.11 -0.09 -0.04 2.88 2.60 1ji8A14 ASN 26 HB3 -0.03 0.01 0.21 -0.04 2.79 2.95 1ji8A14 ASN 26 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 1ji8A14 ASN 26 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 1ji8A14 PRO 27 HA 0.05 0.14 0.51 -0.51 4.44 4.63 1ji8A14 PRO 27 HB2 -0.13 0.11 0.06 -0.04 2.28 2.28 1ji8A14 PRO 27 HB3 -0.12 0.10 0.07 -0.04 2.02 2.03 1ji8A14 PRO 27 HG2 -0.04 0.03 -0.00 -0.04 2.03 1.98 1ji8A14 PRO 27 HG3 -0.07 0.06 -0.01 -0.04 2.03 1.96 1ji8A14 PRO 27 HD2 -0.02 0.16 -0.02 -0.04 3.68 3.75 1ji8A14 PRO 27 HD3 -0.08 0.12 -0.31 -0.04 3.65 3.33 1ji8A14 GLU 28 H 0.01 0.08 -0.32 -0.55 8.60 7.82 1ji8A14 GLU 28 HA 0.04 0.16 0.50 -0.75 4.29 4.23 1ji8A14 GLU 28 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 1ji8A14 GLU 28 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 1ji8A14 GLU 28 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1ji8A14 GLU 28 HG3 0.02 -0.15 -0.07 -0.04 2.34 2.10 1ji8A14 ASP 29 H 0.06 0.19 -0.46 -0.55 8.40 7.63 1ji8A14 ASP 29 HA 0.05 0.18 0.81 -0.75 4.63 4.92 1ji8A14 ASP 29 HB2 0.00 -0.08 -0.02 -0.04 2.71 2.57 1ji8A14 ASP 29 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1ji8A14 TRP 30 H 0.23 0.08 -0.22 -0.55 7.97 7.52 1ji8A14 TRP 30 HA -0.00 -0.10 0.36 -0.75 4.62 4.13 1ji8A14 TRP 30 HB2 -0.04 -0.00 0.24 -0.04 3.23 3.39 1ji8A14 TRP 30 HB3 -0.02 0.07 0.12 -0.04 3.23 3.36 1ji8A14 TRP 30 HD1 -0.01 -0.07 0.08 -0.04 7.22 7.18 1ji8A14 TRP 30 HE1 0.09 0.28 0.22 -0.04 10.20 10.75 1ji8A14 TRP 30 HE3 0.03 -0.00 -0.75 -0.04 7.59 6.82 1ji8A14 TRP 30 HZ2 0.49 -0.08 -0.01 -0.04 7.44 7.80 1ji8A14 TRP 30 HZ3 -0.01 -0.10 -0.15 -0.04 7.13 6.83 1ji8A14 TRP 30 HH2 0.15 -0.10 -0.11 -0.04 7.19 7.09 1ji8A14 ASP 31 H -1.08 0.03 0.24 -0.55 8.40 7.04 1ji8A14 ASP 31 HA 0.00 0.21 0.57 -0.75 4.63 4.65 1ji8A14 ASP 31 HB2 -0.19 0.03 -0.05 -0.04 2.71 2.46 1ji8A14 ASP 31 HB3 -0.16 -0.30 0.22 -0.04 2.70 2.41 1ji8A14 GLU 32 H -0.23 0.21 0.18 -0.55 8.60 8.21 1ji8A14 GLU 32 HA -0.34 0.15 0.55 -0.75 4.29 3.90 1ji8A14 GLU 32 HB2 -0.23 0.04 0.22 -0.04 2.09 2.08 1ji8A14 GLU 32 HB3 -0.12 0.01 0.12 -0.04 1.99 1.96 1ji8A14 GLU 32 HG2 -0.41 0.03 0.03 -0.04 2.34 1.94 1ji8A14 GLU 32 HG3 -0.86 -0.01 0.06 -0.04 2.34 1.49 1ji8A14 LYS 33 H -0.09 0.15 0.09 -0.55 8.42 8.01 1ji8A14 LYS 33 HA 0.08 0.09 0.38 -0.75 4.32 4.11 1ji8A14 LYS 33 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 1ji8A14 LYS 33 HB3 -0.05 0.10 -0.04 -0.04 1.79 1.76 1ji8A14 LYS 33 HG2 0.04 0.04 -0.06 -0.04 1.46 1.44 1ji8A14 LYS 33 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 1ji8A14 LYS 33 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1ji8A14 LYS 33 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 1ji8A14 LYS 33 HE2 0.05 0.02 -0.02 -0.04 2.99 2.99 1ji8A14 LYS 33 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1ji8A14 VAL 34 H -0.20 -0.01 -0.46 -0.55 8.24 7.02 1ji8A14 VAL 34 HA -0.15 0.11 0.34 -0.75 4.13 3.68 1ji8A14 VAL 34 HB -0.44 -0.22 0.10 -0.04 2.12 1.52 1ji8A14 VAL 34 HG13 -0.25 0.01 -0.13 -0.04 0.97 0.56 1ji8A14 VAL 34 HG23 -0.18 0.06 -0.04 -0.04 0.95 0.75 1ji8A14 ALA 35 H -0.55 0.35 -0.13 -0.55 8.40 7.52 1ji8A14 ALA 35 HA -0.12 0.10 0.45 -0.75 4.34 4.01 1ji8A14 ALA 35 HB3 -0.27 0.09 0.19 -0.04 1.41 1.38 1ji8A14 GLU 36 H 0.07 0.53 -0.04 -0.55 8.60 8.62 1ji8A14 GLU 36 HA -0.23 -0.05 0.32 -0.75 4.29 3.57 1ji8A14 GLU 36 HB2 0.26 0.13 0.15 -0.04 2.09 2.60 1ji8A14 GLU 36 HB3 0.11 0.06 0.02 -0.04 1.99 2.13 1ji8A14 GLU 36 HG2 -0.11 0.03 0.02 -0.04 2.34 2.24 1ji8A14 GLU 36 HG3 -0.06 -0.07 0.06 -0.04 2.34 2.23 1ji8A14 TRP 37 H 0.18 0.36 -0.61 -0.55 7.97 7.36 1ji8A14 TRP 37 HA -0.07 0.03 0.41 -0.75 4.62 4.23 1ji8A14 TRP 37 HB2 -0.06 0.04 0.10 -0.04 3.23 3.28 1ji8A14 TRP 37 HB3 -0.09 0.17 0.16 -0.04 3.23 3.43 1ji8A14 TRP 37 HD1 -0.03 -0.01 -0.03 -0.04 7.22 7.11 1ji8A14 TRP 37 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.12 1ji8A14 TRP 37 HE3 -0.08 0.13 -0.46 -0.04 7.59 7.14 1ji8A14 TRP 37 HZ2 -0.05 0.03 -0.11 -0.04 7.44 7.27 1ji8A14 TRP 37 HZ3 -0.09 -0.01 -0.12 -0.04 7.13 6.87 1ji8A14 TRP 37 HH2 -0.20 -0.04 -0.13 -0.04 7.19 6.78 1ji8A14 LEU 38 H 0.28 0.51 -0.11 -0.55 8.37 8.50 1ji8A14 LEU 38 HA 0.20 0.00 0.40 -0.75 4.35 4.20 1ji8A14 LEU 38 HB2 0.19 0.17 0.23 -0.04 1.64 2.18 1ji8A14 LEU 38 HB3 0.06 -0.01 0.12 -0.04 1.64 1.77 1ji8A14 LEU 38 HG 0.33 -0.05 0.01 -0.04 1.64 1.88 1ji8A14 LEU 38 HD13 0.09 0.00 -0.04 -0.04 0.93 0.95 1ji8A14 LEU 38 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 1ji8A14 ALA 39 H -0.10 0.57 -0.04 -0.55 8.40 8.28 1ji8A14 ALA 39 HA -0.17 -0.02 0.44 -0.75 4.34 3.84 1ji8A14 ALA 39 HB3 -0.25 0.03 0.04 -0.04 1.41 1.19 1ji8A14 ARG 40 H -0.25 0.37 -0.50 -0.55 8.46 7.52 1ji8A14 ARG 40 HA -0.23 -0.05 0.33 -0.75 4.34 3.64 1ji8A14 ARG 40 HB2 -0.20 0.14 0.11 -0.04 1.90 1.92 1ji8A14 ARG 40 HB3 -0.39 0.03 0.22 -0.04 1.80 1.63 1ji8A14 ARG 40 HG2 -0.24 -0.09 -0.35 -0.04 1.67 0.95 1ji8A14 ARG 40 HG3 -0.18 -0.03 -0.09 -0.04 1.67 1.33 1ji8A14 ARG 40 HD2 -0.34 -0.07 -0.08 -0.04 3.22 2.69 1ji8A14 ARG 40 HD3 -0.76 0.08 -0.09 -0.04 3.22 2.41 1ji8A14 GLU 41 H -0.64 0.53 -0.11 -0.55 8.60 7.83 1ji8A14 GLU 41 HA -0.39 0.08 0.47 -0.75 4.29 3.69 1ji8A14 GLU 41 HB2 -1.39 0.20 0.17 -0.04 2.09 1.04 1ji8A14 GLU 41 HB3 -0.63 -0.02 -0.02 -0.04 1.99 1.28 1ji8A14 GLU 41 HG2 -0.45 -0.21 0.07 -0.04 2.34 1.71 1ji8A14 GLU 41 HG3 -0.41 0.04 0.09 -0.04 2.34 2.01 1ji8A14 LEU 42 H -0.30 0.42 -0.11 -0.55 8.37 7.83 1ji8A14 LEU 42 HA -0.15 0.11 0.58 -0.75 4.35 4.14 1ji8A14 LEU 42 HB2 -0.14 0.15 0.15 -0.04 1.64 1.76 1ji8A14 LEU 42 HB3 -0.11 -0.10 0.10 -0.04 1.64 1.49 1ji8A14 LEU 42 HG -0.08 0.02 0.02 -0.04 1.64 1.56 1ji8A14 LEU 42 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1ji8A14 LEU 42 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 1ji8A14 GLU 43 H -0.19 0.16 0.12 -0.55 8.60 8.15 1ji8A14 GLU 43 HA -0.15 0.06 0.52 -0.75 4.29 3.96 1ji8A14 GLU 43 HB2 -0.24 0.00 0.28 -0.04 2.09 2.09 1ji8A14 GLU 43 HB3 -0.25 -0.04 0.01 -0.04 1.99 1.68 1ji8A14 GLU 43 HG2 -0.44 -0.08 0.03 -0.04 2.34 1.81 1ji8A14 GLU 43 HG3 -0.26 0.03 0.08 -0.04 2.34 2.15 1ji8A14 GLY 44 H -0.20 0.13 -0.56 -0.55 8.43 7.25 1ji8A14 GLY 44 HA2 -0.16 0.26 0.27 -0.51 4.01 3.87 1ji8A14 GLY 44 HA3 -0.12 0.04 0.54 -0.51 4.01 3.97 1ji8A14 ILE 45 H -0.20 0.30 -0.17 -0.55 8.25 7.64 1ji8A14 ILE 45 HA -0.11 0.05 0.35 -0.75 4.18 3.71 1ji8A14 ILE 45 HB -0.24 -0.02 -0.34 -0.04 1.89 1.25 1ji8A14 ILE 45 HG12 -0.14 -0.02 -0.07 -0.04 1.49 1.22 1ji8A14 ILE 45 HG13 -0.19 0.12 -0.18 -0.04 1.21 0.92 1ji8A14 ILE 45 HG23 -0.22 -0.01 -0.30 -0.04 0.93 0.36 1ji8A14 ILE 45 HD13 -0.40 -0.03 -0.09 -0.04 0.88 0.32 1ji8A14 GLN 46 H -0.08 0.26 0.26 -0.55 8.47 8.37 1ji8A14 GLN 46 HA -0.09 0.08 0.36 -0.75 4.36 3.96 1ji8A14 GLN 46 HB2 -0.06 0.11 0.15 -0.04 2.15 2.31 1ji8A14 GLN 46 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 1ji8A14 GLN 46 HG2 -0.03 -0.02 0.14 -0.04 2.40 2.45 1ji8A14 GLN 46 HG3 -0.04 0.02 0.05 -0.04 2.39 2.37 1ji8A14 GLN 46 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1ji8A14 GLN 46 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 1ji8A14 LYS 47 H -0.06 0.04 -0.51 -0.55 8.42 7.33 1ji8A14 LYS 47 HA -0.01 0.06 0.44 -0.75 4.32 4.05 1ji8A14 LYS 47 HB2 0.00 0.19 -0.14 -0.04 1.87 1.89 1ji8A14 LYS 47 HB3 0.00 -0.08 -0.15 -0.04 1.79 1.53 1ji8A14 LYS 47 HG2 0.04 -0.04 -0.10 -0.04 1.46 1.32 1ji8A14 LYS 47 HG3 0.04 -0.01 -0.43 -0.04 1.46 1.01 1ji8A14 LYS 47 HD2 0.05 -0.11 0.05 -0.04 1.69 1.64 1ji8A14 LYS 47 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 1ji8A14 LYS 47 HE2 0.08 -0.07 -0.06 -0.04 2.99 2.89 1ji8A14 LYS 47 HE3 0.13 0.17 -0.00 -0.04 2.99 3.25 1ji8A14 MET 48 H -0.04 0.14 0.04 -0.55 8.47 8.07 1ji8A14 MET 48 HA -0.17 0.00 0.44 -0.75 4.52 4.03 1ji8A14 MET 48 HB2 -0.12 -0.00 0.16 -0.04 2.15 2.15 1ji8A14 MET 48 HB3 -0.62 0.02 0.01 -0.04 2.03 1.40 1ji8A14 MET 48 HG2 -0.39 0.06 -0.01 -0.04 2.63 2.24 1ji8A14 MET 48 HG3 -0.76 -0.00 0.01 -0.04 2.56 1.76 1ji8A14 MET 48 HE3 -1.18 0.00 -0.18 -0.04 2.10 0.70 1ji8A14 THR 49 H 0.26 0.06 0.17 -0.55 8.28 8.22 1ji8A14 THR 49 HA 0.10 0.20 0.45 -0.75 4.39 4.39 1ji8A14 THR 49 HB 0.07 -0.15 0.20 -0.04 4.32 4.39 1ji8A14 THR 49 HG23 0.07 0.08 0.04 -0.04 1.22 1.36 1ji8A14 GLU 50 H 0.11 0.16 0.15 -0.55 8.60 8.47 1ji8A14 GLU 50 HA 0.24 0.20 0.53 -0.75 4.29 4.50 1ji8A14 GLU 50 HB2 0.10 -0.06 0.20 -0.04 2.09 2.29 1ji8A14 GLU 50 HB3 0.13 0.06 0.01 -0.04 1.99 2.15 1ji8A14 GLU 50 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 1ji8A14 GLU 50 HG3 0.14 0.03 -0.04 -0.04 2.34 2.43 1ji8A14 GLU 51 H 0.11 0.13 0.07 -0.55 8.60 8.36 1ji8A14 GLU 51 HA 0.23 0.09 0.35 -0.75 4.29 4.21 1ji8A14 GLU 51 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 1ji8A14 GLU 51 HB3 0.22 0.03 -0.01 -0.04 1.99 2.18 1ji8A14 GLU 51 HG2 0.07 -0.03 0.08 -0.04 2.34 2.42 1ji8A14 GLU 51 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1ji8A14 HIS 52 H 0.14 0.00 -0.68 -0.55 8.41 7.33 1ji8A14 HIS 52 HA 0.05 0.05 0.29 -0.75 4.63 4.27 1ji8A14 HIS 52 HB2 -0.06 -0.08 -0.06 -0.04 3.26 3.02 1ji8A14 HIS 52 HB3 -0.32 0.10 -0.06 -0.04 3.20 2.88 1ji8A14 HIS 52 HD2 0.15 -0.04 -0.03 -0.04 6.97 7.01 1ji8A14 HIS 52 HE1 -0.12 0.19 -0.01 -0.04 7.75 7.77 1ji8A14 TRP 53 H 0.23 0.32 -0.17 -0.55 7.97 7.80 1ji8A14 TRP 53 HA 0.17 0.03 0.31 -0.75 4.62 4.38 1ji8A14 TRP 53 HB2 0.12 0.12 0.14 -0.04 3.23 3.57 1ji8A14 TRP 53 HB3 0.12 0.00 -0.04 -0.04 3.23 3.27 1ji8A14 TRP 53 HD1 0.08 0.10 -0.00 -0.04 7.22 7.36 1ji8A14 TRP 53 HE1 0.03 0.01 0.00 -0.04 10.20 10.20 1ji8A14 TRP 53 HE3 0.24 -0.03 0.02 -0.04 7.59 7.78 1ji8A14 TRP 53 HZ2 -0.05 0.08 0.09 -0.04 7.44 7.51 1ji8A14 TRP 53 HZ3 0.67 0.09 -0.04 -0.04 7.13 7.81 1ji8A14 TRP 53 HH2 -0.26 0.10 0.22 -0.04 7.19 7.22 1ji8A14 LYS 54 H 0.31 0.33 -0.50 -0.55 8.42 8.01 1ji8A14 LYS 54 HA 0.21 0.03 0.35 -0.75 4.32 4.15 1ji8A14 LYS 54 HB2 0.24 0.07 0.11 -0.04 1.87 2.25 1ji8A14 LYS 54 HB3 0.19 0.01 0.11 -0.04 1.79 2.05 1ji8A14 LYS 54 HG2 0.18 0.01 0.02 -0.04 1.46 1.63 1ji8A14 LYS 54 HG3 0.23 -0.02 -0.01 -0.04 1.46 1.61 1ji8A14 LYS 54 HD2 0.15 -0.02 -0.10 -0.04 1.69 1.68 1ji8A14 LYS 54 HD3 0.15 -0.04 -0.04 -0.04 1.68 1.71 1ji8A14 LYS 54 HE2 0.24 -0.01 -0.02 -0.04 2.99 3.17 1ji8A14 LYS 54 HE3 0.24 0.02 -0.02 -0.04 2.99 3.19 1ji8A14 LEU 55 H 0.08 0.57 -0.00 -0.55 8.37 8.47 1ji8A14 LEU 55 HA -0.16 -0.02 0.39 -0.75 4.35 3.80 1ji8A14 LEU 55 HB2 -0.08 0.12 0.18 -0.04 1.64 1.82 1ji8A14 LEU 55 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 1ji8A14 LEU 55 HG -0.26 -0.02 0.01 -0.04 1.64 1.33 1ji8A14 LEU 55 HD13 -0.69 -0.01 0.01 -0.04 0.93 0.20 1ji8A14 LEU 55 HD23 -0.25 -0.02 -0.02 -0.04 0.89 0.57 1ji8A14 VAL 56 H 0.16 0.50 -0.14 -0.55 8.24 8.21 1ji8A14 VAL 56 HA 0.11 -0.01 0.30 -0.75 4.13 3.78 1ji8A14 VAL 56 HB 0.49 0.10 0.05 -0.04 2.12 2.72 1ji8A14 VAL 56 HG13 0.43 -0.00 -0.07 -0.04 0.97 1.29 1ji8A14 VAL 56 HG23 0.08 -0.05 -0.07 -0.04 0.95 0.87 1ji8A14 LYS 57 H 0.22 0.41 -0.61 -0.55 8.42 7.88 1ji8A14 LYS 57 HA 0.11 0.02 0.49 -0.75 4.32 4.18 1ji8A14 LYS 57 HB2 0.17 0.28 0.31 -0.04 1.87 2.59 1ji8A14 LYS 57 HB3 0.09 -0.08 0.02 -0.04 1.79 1.79 1ji8A14 LYS 57 HG2 0.25 0.00 -0.00 -0.04 1.46 1.67 1ji8A14 LYS 57 HG3 0.16 -0.06 -0.03 -0.04 1.46 1.48 1ji8A14 LYS 57 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 1ji8A14 LYS 57 HD3 0.07 0.00 0.00 -0.04 1.68 1.72 1ji8A14 LYS 57 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1ji8A14 LYS 57 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.95 1ji8A14 TYR 58 H 0.17 0.52 0.11 -0.55 8.29 8.53 1ji8A14 TYR 58 HA -0.01 -0.01 0.34 -0.75 4.56 4.13 1ji8A14 TYR 58 HB2 -0.10 0.04 0.16 -0.04 3.06 3.11 1ji8A14 TYR 58 HB3 -0.16 0.04 0.11 -0.04 2.98 2.92 1ji8A14 TYR 58 HD2 -0.23 0.03 -0.18 -0.04 7.15 6.72 1ji8A14 TYR 58 HE2 -0.72 0.02 -0.03 -0.04 6.85 6.08 1ji8A14 LEU 59 H 0.12 0.47 -0.36 -0.55 8.37 8.06 1ji8A14 LEU 59 HA 0.14 -0.02 0.35 -0.75 4.35 4.06 1ji8A14 LEU 59 HB2 0.03 0.10 0.05 -0.04 1.64 1.78 1ji8A14 LEU 59 HB3 0.03 0.09 -0.02 -0.04 1.64 1.70 1ji8A14 LEU 59 HG 0.06 0.02 0.01 -0.04 1.64 1.68 1ji8A14 LEU 59 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1ji8A14 LEU 59 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 1ji8A14 ARG 60 H 0.05 0.42 -0.14 -0.55 8.46 8.23 1ji8A14 ARG 60 HA 0.07 0.04 0.39 -0.75 4.34 4.09 1ji8A14 ARG 60 HB2 -0.13 0.14 0.21 -0.04 1.90 2.08 1ji8A14 ARG 60 HB3 -0.01 -0.04 0.22 -0.04 1.80 1.94 1ji8A14 ARG 60 HG2 -0.09 0.01 0.02 -0.04 1.67 1.57 1ji8A14 ARG 60 HG3 -0.29 0.02 0.00 -0.04 1.67 1.36 1ji8A14 ARG 60 HD2 0.03 -0.03 -0.15 -0.04 3.22 3.03 1ji8A14 ARG 60 HD3 0.18 -0.05 -0.29 -0.04 3.22 3.02 1ji8A14 GLU 61 H 0.06 0.53 0.01 -0.55 8.60 8.66 1ji8A14 GLU 61 HA 0.07 -0.01 0.34 -0.75 4.29 3.94 1ji8A14 GLU 61 HB2 -0.03 0.14 0.10 -0.04 2.09 2.26 1ji8A14 GLU 61 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.86 1ji8A14 GLU 61 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1ji8A14 GLU 61 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1ji8A14 TYR 62 H 0.26 0.36 -0.80 -0.55 8.29 7.55 1ji8A14 TYR 62 HA 0.13 -0.05 0.54 -0.75 4.56 4.42 1ji8A14 TYR 62 HB2 0.14 0.35 0.24 -0.04 3.06 3.74 1ji8A14 TYR 62 HB3 0.11 0.06 0.10 -0.04 2.98 3.20 1ji8A14 TYR 62 HD2 -0.06 0.04 -0.01 -0.04 7.15 7.07 1ji8A14 TYR 62 HE2 -0.14 -0.03 -0.01 -0.04 6.85 6.63 1ji8A14 TRP 63 H 0.39 0.59 0.08 -0.55 7.97 8.48 1ji8A14 TRP 63 HA 0.07 -0.24 0.45 -0.75 4.62 4.14 1ji8A14 TRP 63 HB2 0.04 -0.01 0.08 -0.04 3.23 3.30 1ji8A14 TRP 63 HB3 0.01 0.16 0.17 -0.04 3.23 3.53 1ji8A14 TRP 63 HD1 0.04 -0.15 -0.25 -0.04 7.22 6.82 1ji8A14 TRP 63 HE1 0.02 0.14 0.01 -0.04 10.20 10.32 1ji8A14 TRP 63 HE3 -0.04 0.02 -0.12 -0.04 7.59 7.41 1ji8A14 TRP 63 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.34 1ji8A14 TRP 63 HZ3 -0.04 -0.04 -0.05 -0.04 7.13 6.96 1ji8A14 TRP 63 HH2 -0.01 -0.05 -0.03 -0.04 7.19 7.06 1ji8A14 GLU 64 H 0.10 0.26 -0.59 -0.55 8.60 7.82 1ji8A14 GLU 64 HA -0.58 0.03 0.32 -0.75 4.29 3.31 1ji8A14 GLU 64 HB2 -0.00 0.07 0.09 -0.04 2.09 2.21 1ji8A14 GLU 64 HB3 -0.09 -0.04 0.07 -0.04 1.99 1.88 1ji8A14 GLU 64 HG2 -0.06 -0.06 -0.00 -0.04 2.34 2.18 1ji8A14 GLU 64 HG3 -0.19 0.00 -0.01 -0.04 2.34 2.11 1ji8A14 THR 65 H -0.09 0.18 -0.07 -0.55 8.28 7.76 1ji8A14 THR 65 HA -0.21 0.05 0.48 -0.75 4.39 3.95 1ji8A14 THR 65 HB -0.18 -0.07 0.18 -0.04 4.32 4.22 1ji8A14 THR 65 HG23 -0.28 -0.02 0.01 -0.04 1.22 0.90 1ji8A14 PHE 66 H 0.03 0.25 0.06 -0.55 8.34 8.13 1ji8A14 PHE 66 HA -0.15 -0.01 0.41 -0.75 4.62 4.11 1ji8A14 PHE 66 HB2 -0.25 0.32 0.24 -0.04 3.15 3.43 1ji8A14 PHE 66 HB3 -0.11 -0.11 0.10 -0.04 3.06 2.90 1ji8A14 PHE 66 HD2 -0.42 0.05 0.07 -0.04 7.28 6.94 1ji8A14 PHE 66 HE2 -0.24 -0.02 0.00 -0.04 7.38 7.08 1ji8A14 PHE 66 HZ -0.07 -0.03 -0.01 -0.04 7.32 7.17 1ji8A14 GLY 67 H 0.16 0.01 0.15 -0.55 8.43 8.20 1ji8A14 GLY 67 HA2 -0.26 0.22 0.35 -0.51 4.01 3.82 1ji8A14 GLY 67 HA3 -0.04 0.18 0.92 -0.51 4.01 4.56 1ji8A14 THR 68 H 0.24 -0.02 0.16 -0.55 8.28 8.11 1ji8A14 THR 68 HA 0.20 0.21 0.76 -0.75 4.39 4.81 1ji8A14 THR 68 HB 0.13 0.09 -0.27 -0.04 4.32 4.23 1ji8A14 THR 68 HG23 0.11 -0.03 -0.12 -0.04 1.22 1.14 1ji8A14 CYS 69 H 0.10 0.14 0.01 -0.55 8.50 8.19 1ji8A14 CYS 69 HA 0.10 0.22 0.90 -0.75 4.58 5.05 1ji8A14 CYS 69 HB2 0.05 0.08 -0.09 -0.04 2.97 2.97 1ji8A14 CYS 69 HB3 0.06 -0.04 0.14 -0.04 2.97 3.09 1ji8A14 PRO 70 HA 0.01 0.08 0.42 -0.51 4.44 4.44 1ji8A14 PRO 70 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 1ji8A14 PRO 70 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1ji8A14 PRO 70 HG2 0.02 0.02 -0.06 -0.04 2.03 1.96 1ji8A14 PRO 70 HG3 -0.03 0.04 -0.03 -0.04 2.03 1.97 1ji8A14 PRO 70 HD2 0.10 0.16 0.10 -0.04 3.68 4.00 1ji8A14 PRO 70 HD3 0.06 0.10 -0.35 -0.04 3.65 3.41 1ji8A14 PRO 71 HA -0.05 0.12 0.46 -0.51 4.44 4.45 1ji8A14 PRO 71 HB2 -0.04 -0.20 0.09 -0.04 2.28 2.09 1ji8A14 PRO 71 HB3 -0.03 0.12 0.14 -0.04 2.02 2.21 1ji8A14 PRO 71 HG2 -0.03 -0.11 0.09 -0.04 2.03 1.94 1ji8A14 PRO 71 HG3 -0.01 0.13 0.10 -0.04 2.03 2.20 1ji8A14 PRO 71 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 1ji8A14 PRO 71 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 1ji8A14 ILE 72 H -0.10 0.14 0.17 -0.55 8.25 7.91 1ji8A14 ILE 72 HA -0.17 0.18 0.45 -0.75 4.18 3.89 1ji8A14 ILE 72 HB -0.18 0.03 0.12 -0.04 1.89 1.82 1ji8A14 ILE 72 HG12 -0.17 -0.03 0.04 -0.04 1.49 1.29 1ji8A14 ILE 72 HG13 -0.25 0.06 0.03 -0.04 1.21 1.01 1ji8A14 ILE 72 HG23 -0.13 -0.01 -0.06 -0.04 0.93 0.70 1ji8A14 ILE 72 HD13 -0.21 0.00 -0.01 -0.04 0.88 0.62 1ji8A14 LYS 73 H -0.07 0.03 -0.38 -0.55 8.42 7.45 1ji8A14 LYS 73 HA -0.05 0.09 0.34 -0.75 4.32 3.95 1ji8A14 LYS 73 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.86 1ji8A14 LYS 73 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.77 1ji8A14 LYS 73 HG2 -0.02 0.04 -0.05 -0.04 1.46 1.39 1ji8A14 LYS 73 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1ji8A14 LYS 73 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1ji8A14 LYS 73 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 1ji8A14 LYS 73 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1ji8A14 LYS 73 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1ji8A14 MET 74 H -0.05 0.15 -0.12 -0.55 8.47 7.91 1ji8A14 MET 74 HA -0.03 0.09 0.37 -0.75 4.52 4.20 1ji8A14 MET 74 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 1ji8A14 MET 74 HB3 -0.03 0.07 -0.08 -0.04 2.03 1.95 1ji8A14 MET 74 HG2 0.00 0.04 0.01 -0.04 2.63 2.64 1ji8A14 MET 74 HG3 -0.00 0.03 0.05 -0.04 2.56 2.59 1ji8A14 MET 74 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1ji8A14 VAL 75 H -0.11 0.08 -0.66 -0.55 8.24 7.00 1ji8A14 VAL 75 HA -0.22 0.06 0.39 -0.75 4.13 3.60 1ji8A14 VAL 75 HB -0.22 0.07 0.14 -0.04 2.12 2.06 1ji8A14 VAL 75 HG13 -0.52 -0.03 -0.05 -0.04 0.97 0.32 1ji8A14 VAL 75 HG23 -0.27 0.08 -0.03 -0.04 0.95 0.68 1ji8A14 THR 76 H -0.11 0.55 -0.26 -0.55 8.28 7.92 1ji8A14 THR 76 HA -0.06 -0.12 0.29 -0.75 4.39 3.74 1ji8A14 THR 76 HB -0.04 0.23 0.11 -0.04 4.32 4.57 1ji8A14 THR 76 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 1ji8A14 LYS 77 H -0.05 0.28 -0.63 -0.55 8.42 7.47 1ji8A14 LYS 77 HA -0.01 0.03 0.38 -0.75 4.32 3.97 1ji8A14 LYS 77 HB2 -0.02 0.32 0.18 -0.04 1.87 2.31 1ji8A14 LYS 77 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 1ji8A14 LYS 77 HG2 0.00 0.00 0.05 -0.04 1.46 1.48 1ji8A14 LYS 77 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1ji8A14 LYS 77 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1ji8A14 LYS 77 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1ji8A14 LYS 77 HE2 -0.00 0.08 0.09 -0.04 2.99 3.12 1ji8A14 LYS 77 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1ji8A14 GLU 78 H -0.06 0.24 -0.16 -0.55 8.60 8.07 1ji8A14 GLU 78 HA 0.03 0.12 0.59 -0.75 4.29 4.27 1ji8A14 GLU 78 HB2 -0.04 0.01 0.19 -0.04 2.09 2.21 1ji8A14 GLU 78 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.01 1ji8A14 GLU 78 HG2 0.16 -0.01 0.01 -0.04 2.34 2.46 1ji8A14 GLU 78 HG3 0.10 0.03 0.02 -0.04 2.34 2.44 1ji8A14 THR 79 H -0.20 0.25 0.13 -0.55 8.28 7.92 1ji8A14 THR 79 HA 0.04 0.03 0.34 -0.75 4.39 4.04 1ji8A14 THR 79 HB -0.11 -0.10 -0.01 -0.04 4.32 4.07 1ji8A14 THR 79 HG23 -0.70 -0.00 0.04 -0.04 1.22 0.51 1ji8A14 GLY 80 H 0.01 0.21 -0.52 -0.55 8.43 7.58 1ji8A14 GLY 80 HA2 0.03 0.17 0.31 -0.51 4.01 4.01 1ji8A14 GLY 80 HA3 0.05 0.06 0.46 -0.51 4.01 4.08 1ji8A14 PHE 81 H 0.27 -0.09 -0.47 -0.55 8.34 7.49 1ji8A14 PHE 81 HA -0.03 0.05 0.28 -0.75 4.62 4.16 1ji8A14 PHE 81 HB2 -0.10 -0.03 -0.00 -0.04 3.15 2.98 1ji8A14 PHE 81 HB3 -0.07 -0.03 -0.04 -0.04 3.06 2.88 1ji8A14 PHE 81 HD2 -0.05 0.03 -0.07 -0.04 7.28 7.15 1ji8A14 PHE 81 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1ji8A14 PHE 81 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1ji8A14 SER 82 H -0.07 0.06 0.19 -0.55 8.46 8.09 1ji8A14 SER 82 HA 0.01 0.30 0.91 -0.75 4.49 4.95 1ji8A14 SER 82 HB2 -0.06 -0.15 0.15 -0.04 3.95 3.85 1ji8A14 SER 82 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.97 1ji8A14 LEU 83 H 0.01 0.27 0.14 -0.55 8.37 8.25 1ji8A14 LEU 83 HA 0.06 0.05 0.34 -0.75 4.35 4.05 1ji8A14 LEU 83 HB2 0.02 0.06 0.13 -0.04 1.64 1.80 1ji8A14 LEU 83 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 1ji8A14 LEU 83 HG 0.14 0.00 0.01 -0.04 1.64 1.75 1ji8A14 LEU 83 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.94 1ji8A14 LEU 83 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 1ji8A14 GLU 84 H 0.00 0.05 -0.31 -0.55 8.60 7.79 1ji8A14 GLU 84 HA 0.01 0.13 0.36 -0.75 4.29 4.04 1ji8A14 GLU 84 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1ji8A14 GLU 84 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.92 1ji8A14 GLU 84 HG2 -0.01 -0.00 -0.22 -0.04 2.34 2.07 1ji8A14 GLU 84 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1ji8A14 LYS 85 H 0.01 0.11 -0.20 -0.55 8.42 7.79 1ji8A14 LYS 85 HA 0.02 0.10 0.42 -0.75 4.32 4.10 1ji8A14 LYS 85 HB2 0.02 0.06 0.23 -0.04 1.87 2.15 1ji8A14 LYS 85 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 1ji8A14 LYS 85 HG2 -0.05 0.04 0.04 -0.04 1.46 1.46 1ji8A14 LYS 85 HG3 -0.08 -0.03 0.07 -0.04 1.46 1.38 1ji8A14 LYS 85 HD2 -0.33 -0.02 0.05 -0.04 1.69 1.36 1ji8A14 LYS 85 HD3 -0.18 0.02 0.03 -0.04 1.68 1.51 1ji8A14 LYS 85 HE2 -0.18 -0.00 0.06 -0.04 2.99 2.82 1ji8A14 LYS 85 HE3 -0.50 -0.08 0.09 -0.04 2.99 2.45 1ji8A14 ILE 86 H 0.09 0.32 -0.03 -0.55 8.25 8.08 1ji8A14 ILE 86 HA -0.01 -0.02 0.32 -0.75 4.18 3.71 1ji8A14 ILE 86 HB 0.04 0.10 0.07 -0.04 1.89 2.07 1ji8A14 ILE 86 HG12 -0.07 -0.03 -0.00 -0.04 1.49 1.34 1ji8A14 ILE 86 HG13 0.12 -0.07 0.05 -0.04 1.21 1.27 1ji8A14 ILE 86 HG23 -0.16 -0.01 -0.03 -0.04 0.93 0.69 1ji8A14 ILE 86 HD13 0.08 -0.02 -0.19 -0.04 0.88 0.70 1ji8A14 TYR 87 H 0.18 0.29 -0.69 -0.55 8.29 7.52 1ji8A14 TYR 87 HA 0.04 0.04 0.49 -0.75 4.56 4.37 1ji8A14 TYR 87 HB2 0.00 0.21 0.18 -0.04 3.06 3.41 1ji8A14 TYR 87 HB3 0.01 0.04 0.05 -0.04 2.98 3.03 1ji8A14 TYR 87 HD2 0.00 -0.01 -0.00 -0.04 7.15 7.10 1ji8A14 TYR 87 HE2 0.01 -0.04 0.02 -0.04 6.85 6.80 1ji8A14 GLN 88 H 0.13 0.38 0.05 -0.55 8.47 8.48 1ji8A14 GLN 88 HA 0.09 0.04 0.44 -0.75 4.36 4.17 1ji8A14 GLN 88 HB2 0.04 0.04 0.30 -0.04 2.15 2.49 1ji8A14 GLN 88 HB3 0.02 -0.09 0.03 -0.04 2.02 1.94 1ji8A14 GLN 88 HG2 0.03 -0.03 0.06 -0.04 2.40 2.42 1ji8A14 GLN 88 HG3 0.06 0.02 0.06 -0.04 2.39 2.49 1ji8A14 GLN 88 HE21 0.01 0.00 0.01 -0.04 6.97 6.94 1ji8A14 GLN 88 HE22 -0.01 -0.09 -0.07 -0.04 7.69 7.48 1ji8A14 LEU 89 H 0.05 0.27 -0.40 -0.55 8.37 7.74 1ji8A14 LEU 89 HA -0.05 0.05 0.61 -0.75 4.35 4.21 1ji8A14 LEU 89 HB2 0.09 0.02 0.07 -0.04 1.64 1.79 1ji8A14 LEU 89 HB3 -0.38 -0.09 -0.04 -0.04 1.64 1.09 1ji8A14 LEU 89 HG -0.06 0.05 -0.15 -0.04 1.64 1.44 1ji8A14 LEU 89 HD13 -0.05 -0.04 -0.26 -0.04 0.93 0.55 1ji8A14 LEU 89 HD23 -0.47 -0.03 -0.06 -0.04 0.89 0.29 1ji8A14 PHE 90 H 0.25 0.35 0.02 -0.55 8.34 8.41 1ji8A14 PHE 90 HA -0.04 0.12 0.66 -0.75 4.62 4.60 1ji8A14 PHE 90 HB2 -0.13 0.13 0.02 -0.04 3.15 3.13 1ji8A14 PHE 90 HB3 -0.14 0.02 -0.28 -0.04 3.06 2.62 1ji8A14 PHE 90 HD2 -0.06 0.01 -0.16 -0.04 7.28 7.02 1ji8A14 PHE 90 HE2 0.11 -0.09 -0.13 -0.04 7.38 7.23 1ji8A14 PHE 90 HZ 0.01 0.02 -0.12 -0.04 7.32 7.19 1ji8A14 PRO 91 HA -0.07 0.16 0.44 -0.51 4.44 4.47 1ji8A14 PRO 91 HB2 -0.04 -0.02 0.16 -0.04 2.28 2.34 1ji8A14 PRO 91 HB3 -0.05 0.09 0.11 -0.04 2.02 2.13 1ji8A14 PRO 91 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 1ji8A14 PRO 91 HG3 -0.05 0.09 0.10 -0.04 2.03 2.12 1ji8A14 PRO 91 HD2 0.09 0.05 0.05 -0.04 3.68 3.82 1ji8A14 PRO 91 HD3 -0.20 0.18 0.16 -0.04 3.65 3.76 1ji8A14 SER 92 H -0.05 0.16 0.04 -0.55 8.46 8.07 1ji8A14 SER 92 HA -0.27 0.14 0.80 -0.75 4.49 4.41 1ji8A14 SER 92 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1ji8A14 SER 92 HB3 0.00 0.02 0.24 -0.04 3.93 4.15 1ji8A14 GLY 93 H -0.55 0.27 -0.18 -0.55 8.43 7.43 1ji8A14 GLY 93 HA2 -0.17 -0.01 0.27 -0.51 4.01 3.59 1ji8A14 GLY 93 HA3 -0.10 0.01 0.26 -0.51 4.01 3.67 1ji8A14 PRO 94 HA -0.20 0.15 0.41 -0.51 4.44 4.29 1ji8A14 PRO 94 HB2 -0.54 -0.05 0.21 -0.04 2.28 1.87 1ji8A14 PRO 94 HB3 -1.22 0.12 0.12 -0.04 2.02 1.00 1ji8A14 PRO 94 HG2 -0.27 -0.14 0.16 -0.04 2.03 1.75 1ji8A14 PRO 94 HG3 -0.35 0.08 0.09 -0.04 2.03 1.80 1ji8A14 PRO 94 HD2 -0.16 0.09 0.11 -0.04 3.68 3.68 1ji8A14 PRO 94 HD3 -0.21 0.21 0.06 -0.04 3.65 3.66 1ji8A14 ALA 95 H -0.27 0.07 0.12 -0.55 8.40 7.78 1ji8A14 ALA 95 HA -0.14 -0.01 0.34 -0.75 4.34 3.77 1ji8A14 ALA 95 HB3 -0.21 0.10 0.00 -0.04 1.41 1.25 1ji8A14 HIS 96 H -0.12 0.19 0.19 -0.55 8.41 8.13 1ji8A14 HIS 96 HA 0.02 0.04 0.31 -0.75 4.63 4.25 1ji8A14 HIS 96 HB2 0.02 0.05 0.08 -0.04 3.26 3.36 1ji8A14 HIS 96 HB3 0.01 -0.01 0.16 -0.04 3.20 3.32 1ji8A14 HIS 96 HD2 0.00 -0.05 0.09 -0.04 6.97 6.97 1ji8A14 HIS 96 HE1 0.04 0.02 0.02 -0.04 7.75 7.78 1ji8A14 GLY 97 H -0.61 0.33 -0.92 -0.55 8.43 6.69 1ji8A14 GLY 97 HA2 0.25 0.09 0.40 -0.51 4.01 4.24 1ji8A14 GLY 97 HA3 0.23 0.06 0.24 -0.51 4.01 4.04 1ji8A14 ALA 98 H -0.12 0.01 -0.12 -0.55 8.40 7.63 1ji8A14 ALA 98 HA 0.15 0.02 0.28 -0.75 4.34 4.04 1ji8A14 ALA 98 HB3 -0.28 -0.01 0.03 -0.04 1.41 1.11 1ji8A14 CYS 99 H -0.02 0.33 -0.45 -0.55 8.50 7.82 1ji8A14 CYS 99 HA 0.02 0.00 0.30 -0.75 4.58 4.15 1ji8A14 CYS 99 HB2 0.01 -0.04 -0.07 -0.04 2.97 2.82 1ji8A14 CYS 99 HB3 0.07 0.09 -0.02 -0.04 2.97 3.07 1ji8A14 LYS 100 H 0.12 0.49 -0.20 -0.55 8.42 8.28 1ji8A14 LYS 100 HA 0.18 -0.04 0.42 -0.75 4.32 4.13 1ji8A14 LYS 100 HB2 0.19 0.23 0.27 -0.04 1.87 2.52 1ji8A14 LYS 100 HB3 0.16 -0.06 0.22 -0.04 1.79 2.08 1ji8A14 LYS 100 HG2 0.15 -0.02 -0.09 -0.04 1.46 1.46 1ji8A14 LYS 100 HG3 0.27 -0.07 0.07 -0.04 1.46 1.69 1ji8A14 LYS 100 HD2 0.18 -0.03 0.01 -0.04 1.69 1.81 1ji8A14 LYS 100 HD3 0.15 -0.02 -0.01 -0.04 1.68 1.75 1ji8A14 LYS 100 HE2 0.17 0.05 -0.03 -0.04 2.99 3.14 1ji8A14 LYS 100 HE3 0.40 -0.10 -0.04 -0.04 2.99 3.20 1ji8A14 VAL 101 H 0.15 0.42 -0.05 -0.55 8.24 8.22 1ji8A14 VAL 101 HA 0.14 -0.04 0.29 -0.75 4.13 3.77 1ji8A14 VAL 101 HB 0.16 0.10 0.07 -0.04 2.12 2.41 1ji8A14 VAL 101 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1ji8A14 VAL 101 HG23 0.06 -0.02 -0.05 -0.04 0.95 0.90 1ji8A14 ALA 102 H 0.12 0.39 -0.44 -0.55 8.40 7.92 1ji8A14 ALA 102 HA 0.12 -0.06 0.37 -0.75 4.34 4.02 1ji8A14 ALA 102 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1ji8A14 GLY 103 H 0.02 0.42 0.02 -0.55 8.43 8.34 1ji8A14 GLY 103 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.76 1ji8A14 GLY 103 HA3 0.02 0.05 0.64 -0.51 4.01 4.22 1ji8A14 ALA 104 H -0.14 0.10 0.05 -0.55 8.40 7.86 1ji8A14 ALA 104 HA -0.74 0.18 0.59 -0.75 4.34 3.62 1ji8A14 ALA 104 HB3 -0.31 -0.01 -0.03 -0.04 1.41 1.01 1ji8A14 PRO 105 HA -0.08 -0.01 0.42 -0.51 4.44 4.26 1ji8A14 PRO 105 HB2 0.02 0.11 -0.06 -0.04 2.28 2.30 1ji8A14 PRO 105 HB3 -0.11 -0.04 0.06 -0.04 2.02 1.89 1ji8A14 PRO 105 HG2 -0.40 0.04 0.05 -0.04 2.03 1.68 1ji8A14 PRO 105 HG3 -0.34 0.01 0.04 -0.04 2.03 1.70 1ji8A14 PRO 105 HD2 -1.81 0.05 0.21 -0.04 3.68 2.08 1ji8A14 PRO 105 HD3 -0.64 0.35 0.29 -0.04 3.65 3.60 1ji8A14 LYS 106 H 0.06 0.03 0.16 -0.55 8.42 8.12 1ji8A14 LYS 106 HA 0.17 0.17 0.60 -0.75 4.32 4.51 1ji8A14 LYS 106 HB2 0.08 -0.07 0.16 -0.04 1.87 1.99 1ji8A14 LYS 106 HB3 0.08 0.09 -0.06 -0.04 1.79 1.87 1ji8A14 LYS 106 HG2 0.08 -0.06 0.04 -0.04 1.46 1.49 1ji8A14 LYS 106 HG3 0.09 0.07 -0.01 -0.04 1.46 1.57 1ji8A14 LYS 106 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1ji8A14 LYS 106 HD3 0.05 -0.06 -0.00 -0.04 1.68 1.62 1ji8A14 LYS 106 HE2 0.06 0.08 -0.05 -0.04 2.99 3.04 1ji8A14 LYS 106 HE3 0.08 0.01 -0.00 -0.04 2.99 3.04 1ji8A14 PRO 107 HA 0.14 0.09 0.47 -0.51 4.44 4.64 1ji8A14 PRO 107 HB2 0.07 -0.04 0.06 -0.04 2.28 2.33 1ji8A14 PRO 107 HB3 0.10 0.09 0.15 -0.04 2.02 2.33 1ji8A14 PRO 107 HG2 0.09 -0.20 0.20 -0.04 2.03 2.08 1ji8A14 PRO 107 HG3 0.11 0.19 0.18 -0.04 2.03 2.47 1ji8A14 PRO 107 HD2 0.14 -0.03 0.27 -0.04 3.68 4.02 1ji8A14 PRO 107 HD3 0.27 0.39 0.33 -0.04 3.65 4.60 1ji8A14 THR 108 H 0.07 0.06 0.07 -0.55 8.28 7.93 1ji8A14 THR 108 HA 0.04 0.08 0.41 -0.75 4.39 4.16 1ji8A14 THR 108 HB 0.03 -0.05 0.08 -0.04 4.32 4.34 1ji8A14 THR 108 HG23 0.04 0.02 0.05 -0.04 1.22 1.28 1ji8A14 GLY 109 H 0.03 0.13 0.04 -0.55 8.43 8.08 1ji8A14 GLY 109 HA2 0.04 0.01 0.41 -0.51 4.01 3.96 1ji8A14 GLY 109 HA3 0.04 0.11 0.30 -0.51 4.01 3.94 1ji8A14 CYS 110 H 0.02 0.20 -0.05 -0.55 8.50 8.13 1ji8A14 CYS 110 HA 0.02 0.15 0.72 -0.75 4.58 4.72 1ji8A14 CYS 110 HB2 0.02 -0.01 0.10 -0.04 2.97 3.04 1ji8A14 CYS 110 HB3 0.01 0.01 0.08 -0.04 2.97 3.04 1ji8A14 VAL 111 H 0.02 0.20 -0.04 -0.55 8.24 7.86 1ji8A14 VAL 111 HA 0.01 0.11 0.26 -0.75 4.13 3.76 1ji8A14 VAL 111 HB 0.01 0.02 0.08 -0.04 2.12 2.19 1ji8A14 VAL 111 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1ji8A14 VAL 111 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91