============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 6 1.040 15.160 1.614 6.439 -99.200 -91.000 TRP6 6 1.020 16.409 -0.016 7.577 -99.200 -91.000 PHE 7 1.000 18.806 -5.465 4.898 -99.200 -91.000 PHE 8 1.000 19.201 -0.648 -1.506 -99.200 -91.000 PHE 30 1.000 19.173 6.973 5.968 -99.200 -91.000 TYR 42 0.840 23.010 -5.953 9.297 -99.200 -91.000 TYR 49 0.840 30.971 18.604 -2.437 -99.200 -91.000 HIS 59 0.900 30.696 3.631 1.542 -99.200 -91.000 TYR 60 0.840 29.681 7.048 8.937 -99.200 -91.000 PHE 70 1.000 21.408 -4.960 14.659 -99.200 -91.000 TYR 71 0.840 28.523 -1.750 19.382 -99.200 -91.000 PHE 78 1.000 21.086 4.310 18.067 -99.200 -91.000 HIS 87 0.900 19.392 9.618 18.416 -99.200 -91.000 TYR 88 0.840 22.838 7.125 13.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hckA19 MET 1 HA -0.01 -0.05 0.21 -0.75 4.52 3.93 3hckA19 MET 1 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.17 3hckA19 MET 1 HB3 -0.01 0.00 -0.07 -0.04 2.03 1.91 3hckA19 MET 1 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.61 3hckA19 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 3hckA19 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 3hckA19 GLU 2 H -0.01 0.30 0.18 -0.55 8.60 8.52 3hckA19 GLU 2 HA -0.03 0.08 0.53 -0.75 4.29 4.11 3hckA19 GLU 2 HB2 -0.02 -0.03 -0.33 -0.04 2.09 1.68 3hckA19 GLU 2 HB3 -0.03 0.06 -0.04 -0.04 1.99 1.94 3hckA19 GLU 2 HG2 -0.04 0.01 0.06 -0.04 2.34 2.32 3hckA19 GLU 2 HG3 -0.04 -0.12 0.19 -0.04 2.34 2.33 3hckA19 THR 3 H -0.06 0.13 0.11 -0.55 8.28 7.91 3hckA19 THR 3 HA -0.03 0.23 0.90 -0.75 4.39 4.74 3hckA19 THR 3 HB -0.07 -0.09 0.15 -0.04 4.32 4.26 3hckA19 THR 3 HG23 -0.04 0.03 -0.17 -0.04 1.22 1.00 3hckA19 GLU 4 H -0.06 0.11 0.13 -0.55 8.60 8.24 3hckA19 GLU 4 HA -0.03 0.11 0.48 -0.75 4.29 4.10 3hckA19 GLU 4 HB2 -0.09 -0.03 0.19 -0.04 2.09 2.12 3hckA19 GLU 4 HB3 0.23 -0.01 0.07 -0.04 1.99 2.24 3hckA19 GLU 4 HG2 0.06 -0.03 0.10 -0.04 2.34 2.43 3hckA19 GLU 4 HG3 0.19 -0.01 0.08 -0.04 2.34 2.56 3hckA19 GLU 5 H -0.16 0.25 0.16 -0.55 8.60 8.31 3hckA19 GLU 5 HA -0.45 0.18 0.98 -0.75 4.29 4.24 3hckA19 GLU 5 HB2 -0.17 0.07 0.13 -0.04 2.09 2.08 3hckA19 GLU 5 HB3 -0.29 0.05 0.23 -0.04 1.99 1.93 3hckA19 GLU 5 HG2 -0.24 0.04 0.06 -0.04 2.34 2.15 3hckA19 GLU 5 HG3 -0.19 -0.04 -0.15 -0.04 2.34 1.92 3hckA19 TRP 6 H -0.96 0.11 -0.26 -0.55 7.97 6.31 3hckA19 TRP 6 HA -0.23 0.27 0.64 -0.75 4.62 4.55 3hckA19 TRP 6 HB2 -0.14 -0.02 0.09 -0.04 3.23 3.13 3hckA19 TRP 6 HB3 -0.18 0.06 0.07 -0.04 3.23 3.14 3hckA19 TRP 6 HD1 -0.01 0.03 -0.02 -0.04 7.22 7.18 3hckA19 TRP 6 HE1 -0.00 -0.01 -0.01 -0.04 10.20 10.14 3hckA19 TRP 6 HE3 0.12 0.01 -0.63 -0.04 7.59 7.04 3hckA19 TRP 6 HZ2 -0.06 -0.06 -0.08 -0.04 7.44 7.20 3hckA19 TRP 6 HZ3 0.17 -0.03 -0.13 -0.04 7.13 7.10 3hckA19 TRP 6 HH2 -0.12 -0.09 -0.10 -0.04 7.19 6.84 3hckA19 PHE 7 H -0.59 0.04 -0.17 -0.55 8.34 7.07 3hckA19 PHE 7 HA 0.17 0.22 0.91 -0.75 4.62 5.16 3hckA19 PHE 7 HB2 -0.28 -0.07 -0.04 -0.04 3.15 2.72 3hckA19 PHE 7 HB3 -0.78 -0.01 0.09 -0.04 3.06 2.32 3hckA19 PHE 7 HD2 0.02 -0.03 -0.17 -0.04 7.28 7.05 3hckA19 PHE 7 HE2 -0.03 -0.04 -0.14 -0.04 7.38 7.12 3hckA19 PHE 7 HZ -0.01 -0.05 -0.08 -0.04 7.32 7.15 3hckA19 PHE 8 H -0.26 0.74 0.41 -0.55 8.34 8.67 3hckA19 PHE 8 HA -0.30 0.20 0.93 -0.75 4.62 4.69 3hckA19 PHE 8 HB2 -0.19 0.05 0.14 -0.04 3.15 3.11 3hckA19 PHE 8 HB3 -0.18 -0.02 -0.01 -0.04 3.06 2.81 3hckA19 PHE 8 HD2 -0.07 -0.02 -0.00 -0.04 7.28 7.15 3hckA19 PHE 8 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 3hckA19 PHE 8 HZ -0.04 0.11 -0.15 -0.04 7.32 7.21 3hckA19 LYS 9 H -0.06 0.25 0.17 -0.55 8.42 8.23 3hckA19 LYS 9 HA -0.24 0.12 0.99 -0.75 4.32 4.44 3hckA19 LYS 9 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 3hckA19 LYS 9 HB3 -0.00 0.03 -0.09 -0.04 1.79 1.69 3hckA19 LYS 9 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 3hckA19 LYS 9 HG3 0.02 0.01 -0.07 -0.04 1.46 1.38 3hckA19 LYS 9 HD2 0.04 0.02 -0.01 -0.04 1.69 1.69 3hckA19 LYS 9 HD3 0.07 0.01 -0.04 -0.04 1.68 1.68 3hckA19 LYS 9 HE2 -0.02 0.06 0.08 -0.04 2.99 3.08 3hckA19 LYS 9 HE3 0.03 -0.03 0.07 -0.04 2.99 3.03 3hckA19 GLY 10 H -0.05 0.15 0.14 -0.55 8.43 8.12 3hckA19 GLY 10 HA2 -0.03 0.06 0.32 -0.51 4.01 3.84 3hckA19 GLY 10 HA3 -0.02 0.04 0.36 -0.51 4.01 3.88 3hckA19 ILE 11 H -0.07 0.02 -0.43 -0.55 8.25 7.22 3hckA19 ILE 11 HA -0.08 0.19 0.77 -0.75 4.18 4.31 3hckA19 ILE 11 HB -0.07 -0.00 -0.24 -0.04 1.89 1.54 3hckA19 ILE 11 HG12 -0.19 -0.17 0.02 -0.04 1.49 1.11 3hckA19 ILE 11 HG13 -0.19 0.09 -0.01 -0.04 1.21 1.06 3hckA19 ILE 11 HG23 -0.07 0.02 -0.24 -0.04 0.93 0.60 3hckA19 ILE 11 HD13 -0.62 0.01 -0.08 -0.04 0.88 0.16 3hckA19 SER 12 H -0.08 0.10 0.15 -0.55 8.46 8.09 3hckA19 SER 12 HA -0.04 0.32 0.91 -0.75 4.49 4.92 3hckA19 SER 12 HB2 -0.04 0.04 0.15 -0.04 3.95 4.06 3hckA19 SER 12 HB3 -0.05 0.18 0.03 -0.04 3.93 4.06 3hckA19 ARG 13 H -0.05 0.22 0.15 -0.55 8.46 8.24 3hckA19 ARG 13 HA -0.03 0.19 0.42 -0.75 4.34 4.17 3hckA19 ARG 13 HB2 -0.08 0.04 0.07 -0.04 1.90 1.90 3hckA19 ARG 13 HB3 -0.07 -0.01 0.08 -0.04 1.80 1.75 3hckA19 ARG 13 HG2 -0.25 0.01 0.05 -0.04 1.67 1.44 3hckA19 ARG 13 HG3 -0.24 0.05 -0.02 -0.04 1.67 1.42 3hckA19 ARG 13 HD2 -0.11 -0.01 -0.11 -0.04 3.22 2.96 3hckA19 ARG 13 HD3 -0.10 -0.03 -0.51 -0.04 3.22 2.54 3hckA19 LYS 14 H -0.05 0.04 -0.08 -0.55 8.42 7.77 3hckA19 LYS 14 HA -0.04 0.23 0.57 -0.75 4.32 4.33 3hckA19 LYS 14 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.81 3hckA19 LYS 14 HB3 -0.03 0.09 -0.03 -0.04 1.79 1.77 3hckA19 LYS 14 HG2 -0.04 0.08 -0.02 -0.04 1.46 1.44 3hckA19 LYS 14 HG3 -0.05 -0.07 -0.05 -0.04 1.46 1.26 3hckA19 LYS 14 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 3hckA19 LYS 14 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.63 3hckA19 LYS 14 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3hckA19 LYS 14 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.87 3hckA19 ASP 15 H -0.05 -0.06 -0.28 -0.55 8.40 7.46 3hckA19 ASP 15 HA -0.06 0.18 0.42 -0.75 4.63 4.41 3hckA19 ASP 15 HB2 -0.09 -0.20 0.17 -0.04 2.71 2.56 3hckA19 ASP 15 HB3 -0.13 0.12 -0.02 -0.04 2.70 2.63 3hckA19 ALA 16 H -0.06 0.54 -0.16 -0.55 8.40 8.17 3hckA19 ALA 16 HA -0.17 0.09 0.37 -0.75 4.34 3.87 3hckA19 ALA 16 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 3hckA19 GLU 17 H 0.01 0.17 -0.64 -0.55 8.60 7.58 3hckA19 GLU 17 HA 0.06 0.10 0.42 -0.75 4.29 4.11 3hckA19 GLU 17 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 3hckA19 GLU 17 HB3 0.02 -0.02 0.02 -0.04 1.99 1.98 3hckA19 GLU 17 HG2 0.27 -0.03 -0.05 -0.04 2.34 2.50 3hckA19 GLU 17 HG3 0.09 0.18 0.05 -0.04 2.34 2.62 3hckA19 ARG 18 H -0.04 0.17 -0.64 -0.55 8.46 7.39 3hckA19 ARG 18 HA -0.02 0.13 0.66 -0.75 4.34 4.37 3hckA19 ARG 18 HB2 -0.04 0.16 0.14 -0.04 1.90 2.13 3hckA19 ARG 18 HB3 -0.05 0.05 0.08 -0.04 1.80 1.83 3hckA19 ARG 18 HG2 -0.02 0.00 0.05 -0.04 1.67 1.66 3hckA19 ARG 18 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 3hckA19 ARG 18 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 3hckA19 ARG 18 HD3 -0.04 0.04 -0.17 -0.04 3.22 3.01 3hckA19 GLN 19 H -0.08 0.50 -0.00 -0.55 8.47 8.34 3hckA19 GLN 19 HA -0.06 0.09 0.43 -0.75 4.36 4.07 3hckA19 GLN 19 HB2 -0.19 0.00 0.07 -0.04 2.15 1.99 3hckA19 GLN 19 HB3 -0.14 0.07 0.03 -0.04 2.02 1.94 3hckA19 GLN 19 HG2 -0.12 -0.02 -0.00 -0.04 2.40 2.21 3hckA19 GLN 19 HG3 -0.19 0.15 0.01 -0.04 2.39 2.33 3hckA19 GLN 19 HE21 -0.41 -0.10 -0.18 -0.04 6.97 6.24 3hckA19 GLN 19 HE22 -0.76 -0.01 -0.06 -0.04 7.69 6.81 3hckA19 LEU 20 H -0.03 0.15 -0.50 -0.55 8.37 7.44 3hckA19 LEU 20 HA 0.00 0.10 0.56 -0.75 4.35 4.27 3hckA19 LEU 20 HB2 -0.01 0.08 0.04 -0.04 1.64 1.71 3hckA19 LEU 20 HB3 0.00 -0.02 -0.15 -0.04 1.64 1.43 3hckA19 LEU 20 HG -0.01 -0.02 -0.16 -0.04 1.64 1.41 3hckA19 LEU 20 HD13 -0.03 0.02 -0.26 -0.04 0.93 0.61 3hckA19 LEU 20 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.65 3hckA19 LEU 21 H -0.00 0.21 -0.30 -0.55 8.37 7.74 3hckA19 LEU 21 HA 0.01 0.02 0.40 -0.75 4.35 4.03 3hckA19 LEU 21 HB2 -0.00 0.16 0.21 -0.04 1.64 1.96 3hckA19 LEU 21 HB3 0.00 -0.08 0.04 -0.04 1.64 1.56 3hckA19 LEU 21 HG 0.01 -0.07 -0.05 -0.04 1.64 1.49 3hckA19 LEU 21 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 3hckA19 LEU 21 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 3hckA19 ALA 22 H -0.01 0.07 -0.71 -0.55 8.40 7.21 3hckA19 ALA 22 HA -0.00 -0.06 0.31 -0.75 4.34 3.83 3hckA19 ALA 22 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 3hckA19 PRO 23 HA 0.01 0.15 0.57 -0.51 4.44 4.67 3hckA19 PRO 23 HB2 0.01 -0.00 0.04 -0.04 2.28 2.28 3hckA19 PRO 23 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 3hckA19 PRO 23 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3hckA19 PRO 23 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 3hckA19 PRO 23 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 3hckA19 PRO 23 HD3 -0.00 0.10 0.20 -0.04 3.65 3.91 3hckA19 GLY 24 H 0.01 0.14 0.14 -0.55 8.43 8.18 3hckA19 GLY 24 HA2 0.01 -0.05 0.36 -0.51 4.01 3.83 3hckA19 GLY 24 HA3 0.01 0.14 0.61 -0.51 4.01 4.26 3hckA19 ASN 25 H 0.02 0.25 -0.66 -0.55 8.53 7.58 3hckA19 ASN 25 HA 0.02 0.09 0.69 -0.75 4.76 4.81 3hckA19 ASN 25 HB2 0.02 0.38 -0.03 -0.04 2.88 3.21 3hckA19 ASN 25 HB3 0.03 -0.12 0.07 -0.04 2.79 2.73 3hckA19 ASN 25 HD21 0.01 0.14 -0.19 -0.04 7.03 6.94 3hckA19 ASN 25 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 3hckA19 MET 26 H 0.04 0.22 0.18 -0.55 8.47 8.36 3hckA19 MET 26 HA 0.04 0.15 0.57 -0.75 4.52 4.52 3hckA19 MET 26 HB2 0.02 -0.06 0.08 -0.04 2.15 2.15 3hckA19 MET 26 HB3 0.02 0.09 -0.34 -0.04 2.03 1.76 3hckA19 MET 26 HG2 0.03 -0.08 -0.11 -0.04 2.63 2.43 3hckA19 MET 26 HG3 0.03 0.20 -0.31 -0.04 2.56 2.43 3hckA19 MET 26 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 3hckA19 LEU 27 H 0.04 0.13 0.10 -0.55 8.37 8.09 3hckA19 LEU 27 HA 0.06 -0.02 0.33 -0.75 4.35 3.97 3hckA19 LEU 27 HB2 0.02 -0.01 0.14 -0.04 1.64 1.75 3hckA19 LEU 27 HB3 0.02 0.04 0.05 -0.04 1.64 1.71 3hckA19 LEU 27 HG 0.03 -0.02 -0.04 -0.04 1.64 1.58 3hckA19 LEU 27 HD13 0.04 0.01 -0.07 -0.04 0.93 0.88 3hckA19 LEU 27 HD23 0.13 -0.02 -0.25 -0.04 0.89 0.71 3hckA19 GLY 28 H 0.07 0.13 0.26 -0.55 8.43 8.33 3hckA19 GLY 28 HA2 0.06 0.13 0.39 -0.51 4.01 4.08 3hckA19 GLY 28 HA3 0.06 0.17 0.88 -0.51 4.01 4.61 3hckA19 SER 29 H 0.08 0.47 0.23 -0.55 8.46 8.69 3hckA19 SER 29 HA 0.13 0.33 0.63 -0.75 4.49 4.82 3hckA19 SER 29 HB2 0.05 -0.05 0.15 -0.04 3.95 4.06 3hckA19 SER 29 HB3 0.04 0.01 0.05 -0.04 3.93 3.98 3hckA19 PHE 30 H -0.02 0.40 0.44 -0.55 8.34 8.60 3hckA19 PHE 30 HA 0.04 0.23 1.04 -0.75 4.62 5.18 3hckA19 PHE 30 HB2 0.06 -0.01 0.08 -0.04 3.15 3.24 3hckA19 PHE 30 HB3 0.04 0.08 -0.14 -0.04 3.06 2.99 3hckA19 PHE 30 HD2 0.02 0.07 -0.16 -0.04 7.28 7.16 3hckA19 PHE 30 HE2 -0.17 -0.01 -0.27 -0.04 7.38 6.89 3hckA19 PHE 30 HZ -0.17 -0.02 -0.12 -0.04 7.32 6.98 3hckA19 MET 31 H 0.20 0.80 0.48 -0.55 8.47 9.40 3hckA19 MET 31 HA 0.03 0.14 0.86 -0.75 4.52 4.79 3hckA19 MET 31 HB2 0.34 0.09 0.18 -0.04 2.15 2.72 3hckA19 MET 31 HB3 0.13 -0.02 -0.08 -0.04 2.03 2.02 3hckA19 MET 31 HG2 0.05 0.04 -0.06 -0.04 2.63 2.62 3hckA19 MET 31 HG3 0.12 -0.11 -0.07 -0.04 2.56 2.45 3hckA19 MET 31 HE3 -0.16 0.03 -0.06 -0.04 2.10 1.87 3hckA19 ILE 32 H 0.34 0.71 0.43 -0.55 8.25 9.18 3hckA19 ILE 32 HA 0.25 0.18 1.10 -0.75 4.18 4.96 3hckA19 ILE 32 HB 0.73 -0.00 -0.01 -0.04 1.89 2.56 3hckA19 ILE 32 HG12 0.19 -0.00 -0.09 -0.04 1.49 1.55 3hckA19 ILE 32 HG13 0.27 0.00 -0.55 -0.04 1.21 0.90 3hckA19 ILE 32 HG23 0.55 -0.02 -0.16 -0.04 0.93 1.26 3hckA19 ILE 32 HD13 -0.22 -0.01 -0.14 -0.04 0.88 0.47 3hckA19 ARG 33 H 0.18 0.47 0.29 -0.55 8.46 8.84 3hckA19 ARG 33 HA -0.21 0.24 0.81 -0.75 4.34 4.43 3hckA19 ARG 33 HB2 -0.07 0.00 -0.00 -0.04 1.90 1.79 3hckA19 ARG 33 HB3 0.03 0.02 -0.18 -0.04 1.80 1.63 3hckA19 ARG 33 HG2 0.08 0.26 0.14 -0.04 1.67 2.11 3hckA19 ARG 33 HG3 0.01 -0.00 -0.24 -0.04 1.67 1.40 3hckA19 ARG 33 HD2 0.02 -0.04 -0.20 -0.04 3.22 2.95 3hckA19 ARG 33 HD3 0.09 -0.00 -0.21 -0.04 3.22 3.05 3hckA19 ASP 34 H -0.26 0.23 0.23 -0.55 8.40 8.05 3hckA19 ASP 34 HA -0.54 0.06 0.72 -0.75 4.63 4.12 3hckA19 ASP 34 HB2 -0.13 0.07 0.01 -0.04 2.71 2.61 3hckA19 ASP 34 HB3 -0.37 -0.01 0.12 -0.04 2.70 2.40 3hckA19 SER 35 H -0.09 0.59 0.33 -0.55 8.46 8.74 3hckA19 SER 35 HA -0.01 0.05 0.37 -0.75 4.49 4.14 3hckA19 SER 35 HB2 0.04 0.16 -0.00 -0.04 3.95 4.10 3hckA19 SER 35 HB3 0.02 0.00 -0.22 -0.04 3.93 3.70 3hckA19 GLU 36 H -0.01 0.08 0.15 -0.55 8.60 8.27 3hckA19 GLU 36 HA -0.01 0.24 0.85 -0.75 4.29 4.61 3hckA19 GLU 36 HB2 -0.02 0.01 0.08 -0.04 2.09 2.13 3hckA19 GLU 36 HB3 -0.02 0.09 0.04 -0.04 1.99 2.06 3hckA19 GLU 36 HG2 -0.02 0.06 0.07 -0.04 2.34 2.40 3hckA19 GLU 36 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.26 3hckA19 THR 37 H 0.00 -0.10 -0.05 -0.55 8.28 7.58 3hckA19 THR 37 HA 0.00 0.28 0.96 -0.75 4.39 4.88 3hckA19 THR 37 HB 0.01 0.07 0.02 -0.04 4.32 4.37 3hckA19 THR 37 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 3hckA19 THR 38 H 0.02 0.05 0.04 -0.55 8.28 7.84 3hckA19 THR 38 HA 0.03 0.20 0.73 -0.75 4.39 4.59 3hckA19 THR 38 HB 0.03 -0.07 0.19 -0.04 4.32 4.43 3hckA19 THR 38 HG23 0.04 0.05 0.04 -0.04 1.22 1.31 3hckA19 LYS 39 H 0.03 0.38 -0.20 -0.55 8.42 8.07 3hckA19 LYS 39 HA 0.04 0.05 0.25 -0.75 4.32 3.91 3hckA19 LYS 39 HB2 0.05 -0.02 0.05 -0.04 1.87 1.90 3hckA19 LYS 39 HB3 0.03 0.07 0.02 -0.04 1.79 1.86 3hckA19 LYS 39 HG2 0.03 0.10 0.05 -0.04 1.46 1.60 3hckA19 LYS 39 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.39 3hckA19 LYS 39 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 3hckA19 LYS 39 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 3hckA19 LYS 39 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3hckA19 LYS 39 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 3hckA19 GLY 40 H 0.11 0.12 0.15 -0.55 8.43 8.26 3hckA19 GLY 40 HA2 0.17 -0.02 0.37 -0.51 4.01 4.02 3hckA19 GLY 40 HA3 0.10 0.16 0.60 -0.51 4.01 4.36 3hckA19 SER 41 H 0.12 0.25 -0.34 -0.55 8.46 7.94 3hckA19 SER 41 HA 0.23 0.23 1.08 -0.75 4.49 5.28 3hckA19 SER 41 HB2 0.09 0.05 0.12 -0.04 3.95 4.17 3hckA19 SER 41 HB3 0.11 0.00 0.07 -0.04 3.93 4.07 3hckA19 TYR 42 H 0.37 0.54 0.35 -0.55 8.29 9.00 3hckA19 TYR 42 HA 0.14 0.09 1.05 -0.75 4.56 5.09 3hckA19 TYR 42 HB2 0.21 0.11 0.12 -0.04 3.06 3.46 3hckA19 TYR 42 HB3 0.17 -0.00 -0.05 -0.04 2.98 3.06 3hckA19 TYR 42 HD2 0.23 -0.04 -0.35 -0.04 7.15 6.96 3hckA19 TYR 42 HE2 0.24 -0.00 -0.12 -0.04 6.85 6.92 3hckA19 SER 43 H 0.15 0.76 0.32 -0.55 8.46 9.14 3hckA19 SER 43 HA 0.17 0.18 1.08 -0.75 4.49 5.16 3hckA19 SER 43 HB2 0.10 -0.03 -0.02 -0.04 3.95 3.96 3hckA19 SER 43 HB3 0.12 0.11 -0.05 -0.04 3.93 4.07 3hckA19 LEU 44 H 0.21 0.47 0.12 -0.55 8.37 8.62 3hckA19 LEU 44 HA 0.20 0.16 0.97 -0.75 4.35 4.93 3hckA19 LEU 44 HB2 0.18 -0.05 -0.03 -0.04 1.64 1.70 3hckA19 LEU 44 HB3 0.25 -0.04 0.01 -0.04 1.64 1.83 3hckA19 LEU 44 HG 0.30 -0.02 -0.37 -0.04 1.64 1.50 3hckA19 LEU 44 HD13 0.26 0.02 -0.05 -0.04 0.93 1.11 3hckA19 LEU 44 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 3hckA19 SER 45 H 0.15 0.73 0.38 -0.55 8.46 9.17 3hckA19 SER 45 HA -0.23 0.26 1.25 -0.75 4.49 5.02 3hckA19 SER 45 HB2 -0.05 -0.05 0.03 -0.04 3.95 3.84 3hckA19 SER 45 HB3 -0.54 0.07 -0.03 -0.04 3.93 3.38 3hckA19 VAL 46 H -0.16 0.65 0.31 -0.55 8.24 8.49 3hckA19 VAL 46 HA 0.12 0.24 1.14 -0.75 4.13 4.88 3hckA19 VAL 46 HB 0.19 -0.09 -0.02 -0.04 2.12 2.16 3hckA19 VAL 46 HG13 0.13 0.08 -0.01 -0.04 0.97 1.12 3hckA19 VAL 46 HG23 0.26 -0.02 -0.26 -0.04 0.95 0.89 3hckA19 ARG 47 H 0.08 0.56 0.28 -0.55 8.46 8.83 3hckA19 ARG 47 HA 0.01 0.13 0.88 -0.75 4.34 4.60 3hckA19 ARG 47 HB2 0.04 0.09 0.10 -0.04 1.90 2.09 3hckA19 ARG 47 HB3 0.06 -0.31 0.17 -0.04 1.80 1.68 3hckA19 ARG 47 HG2 0.07 -0.15 -0.12 -0.04 1.67 1.43 3hckA19 ARG 47 HG3 0.04 0.22 0.19 -0.04 1.67 2.08 3hckA19 ARG 47 HD2 0.03 0.02 -0.21 -0.04 3.22 3.02 3hckA19 ARG 47 HD3 0.04 -0.02 -0.19 -0.04 3.22 3.02 3hckA19 ASP 48 H 0.03 0.84 0.40 -0.55 8.40 9.12 3hckA19 ASP 48 HA 0.08 0.14 0.76 -0.75 4.63 4.85 3hckA19 ASP 48 HB2 0.04 0.03 -0.17 -0.04 2.71 2.58 3hckA19 ASP 48 HB3 0.02 -0.07 -0.18 -0.04 2.70 2.43 3hckA19 TYR 49 H 0.15 0.23 0.21 -0.55 8.29 8.32 3hckA19 TYR 49 HA 0.01 0.34 1.04 -0.75 4.56 5.19 3hckA19 TYR 49 HB2 0.01 -0.02 -0.15 -0.04 3.06 2.85 3hckA19 TYR 49 HB3 0.01 -0.00 -0.02 -0.04 2.98 2.92 3hckA19 TYR 49 HD2 0.01 -0.04 -0.28 -0.04 7.15 6.80 3hckA19 TYR 49 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 3hckA19 ASP 50 H -0.51 0.45 0.31 -0.55 8.40 8.10 3hckA19 ASP 50 HA 0.10 0.31 0.99 -0.75 4.63 5.27 3hckA19 ASP 50 HB2 -0.10 -0.33 0.18 -0.04 2.71 2.42 3hckA19 ASP 50 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 3hckA19 PRO 51 HA 0.18 0.15 0.45 -0.51 4.44 4.71 3hckA19 PRO 51 HB2 0.05 0.05 0.06 -0.04 2.28 2.41 3hckA19 PRO 51 HB3 0.08 0.04 0.08 -0.04 2.02 2.19 3hckA19 PRO 51 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 3hckA19 PRO 51 HG3 0.06 0.07 0.06 -0.04 2.03 2.17 3hckA19 PRO 51 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 3hckA19 PRO 51 HD3 0.10 0.21 0.21 -0.04 3.65 4.12 3hckA19 ARG 52 H 0.01 -0.16 -0.55 -0.55 8.46 7.20 3hckA19 ARG 52 HA 0.01 0.28 0.93 -0.75 4.34 4.80 3hckA19 ARG 52 HB2 -0.01 -0.11 0.07 -0.04 1.90 1.82 3hckA19 ARG 52 HB3 -0.01 0.05 -0.07 -0.04 1.80 1.73 3hckA19 ARG 52 HG2 0.00 0.02 -0.02 -0.04 1.67 1.64 3hckA19 ARG 52 HG3 0.01 0.08 -0.17 -0.04 1.67 1.55 3hckA19 ARG 52 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 3hckA19 ARG 52 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 3hckA19 GLN 53 H -0.05 -0.09 -0.00 -0.55 8.47 7.77 3hckA19 GLN 53 HA -0.06 0.17 0.59 -0.75 4.36 4.31 3hckA19 GLN 53 HB2 -0.10 -0.10 0.11 -0.04 2.15 2.02 3hckA19 GLN 53 HB3 -0.08 0.08 -0.07 -0.04 2.02 1.90 3hckA19 GLN 53 HG2 -0.04 -0.04 -0.09 -0.04 2.40 2.20 3hckA19 GLN 53 HG3 -0.04 -0.01 -0.00 -0.04 2.39 2.29 3hckA19 GLN 53 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.85 3hckA19 GLN 53 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 3hckA19 GLY 54 H -0.27 -0.03 0.14 -0.55 8.43 7.72 3hckA19 GLY 54 HA2 -0.95 0.16 0.31 -0.51 4.01 3.03 3hckA19 GLY 54 HA3 -0.36 0.20 0.88 -0.51 4.01 4.23 3hckA19 ASP 55 H -0.30 0.18 0.14 -0.55 8.40 7.88 3hckA19 ASP 55 HA -0.15 0.04 0.57 -0.75 4.63 4.33 3hckA19 ASP 55 HB2 -0.04 -0.01 0.21 -0.04 2.71 2.82 3hckA19 ASP 55 HB3 0.01 0.09 0.04 -0.04 2.70 2.79 3hckA19 THR 56 H -0.06 0.71 0.61 -0.55 8.28 8.99 3hckA19 THR 56 HA -0.04 0.17 0.86 -0.75 4.39 4.63 3hckA19 THR 56 HB -0.03 -0.04 0.02 -0.04 4.32 4.22 3hckA19 THR 56 HG23 -0.13 -0.02 -0.45 -0.04 1.22 0.58 3hckA19 VAL 57 H 0.02 0.21 0.13 -0.55 8.24 8.05 3hckA19 VAL 57 HA -0.02 0.12 1.06 -0.75 4.13 4.53 3hckA19 VAL 57 HB 0.18 -0.05 0.08 -0.04 2.12 2.28 3hckA19 VAL 57 HG13 -0.17 0.02 -0.17 -0.04 0.97 0.61 3hckA19 VAL 57 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 3hckA19 LYS 58 H -0.10 0.49 0.25 -0.55 8.42 8.51 3hckA19 LYS 58 HA -0.04 0.12 0.76 -0.75 4.32 4.40 3hckA19 LYS 58 HB2 -0.16 0.04 0.02 -0.04 1.87 1.73 3hckA19 LYS 58 HB3 -0.59 -0.02 -0.02 -0.04 1.79 1.12 3hckA19 LYS 58 HG2 -0.05 -0.05 -0.20 -0.04 1.46 1.12 3hckA19 LYS 58 HG3 -0.04 -0.00 -0.07 -0.04 1.46 1.31 3hckA19 LYS 58 HD2 -0.11 0.02 0.05 -0.04 1.69 1.61 3hckA19 LYS 58 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.55 3hckA19 LYS 58 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3hckA19 LYS 58 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 3hckA19 HIS 59 H -0.14 0.18 0.13 -0.55 8.41 8.04 3hckA19 HIS 59 HA -0.11 0.32 1.12 -0.75 4.63 5.21 3hckA19 HIS 59 HB2 -0.07 -0.06 0.11 -0.04 3.26 3.20 3hckA19 HIS 59 HB3 -0.02 0.03 -0.04 -0.04 3.20 3.12 3hckA19 HIS 59 HD2 -0.01 -0.03 -0.15 -0.04 6.97 6.74 3hckA19 HIS 59 HE1 -0.04 0.00 -0.14 -0.04 7.75 7.53 3hckA19 TYR 60 H 0.09 0.52 0.26 -0.55 8.29 8.61 3hckA19 TYR 60 HA 0.07 0.13 0.81 -0.75 4.56 4.81 3hckA19 TYR 60 HB2 0.08 -0.04 0.05 -0.04 3.06 3.11 3hckA19 TYR 60 HB3 0.07 0.05 0.12 -0.04 2.98 3.18 3hckA19 TYR 60 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 3hckA19 TYR 60 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 3hckA19 LYS 61 H 0.19 0.15 0.25 -0.55 8.42 8.45 3hckA19 LYS 61 HA 0.13 0.21 1.00 -0.75 4.32 4.91 3hckA19 LYS 61 HB2 0.06 0.02 0.10 -0.04 1.87 2.01 3hckA19 LYS 61 HB3 0.08 0.00 0.07 -0.04 1.79 1.90 3hckA19 LYS 61 HG2 0.06 0.00 0.09 -0.04 1.46 1.58 3hckA19 LYS 61 HG3 0.07 -0.02 0.19 -0.04 1.46 1.65 3hckA19 LYS 61 HD2 -0.04 0.07 0.00 -0.04 1.69 1.68 3hckA19 LYS 61 HD3 -0.02 -0.02 -0.16 -0.04 1.68 1.45 3hckA19 LYS 61 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hckA19 LYS 61 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3hckA19 ILE 62 H 0.13 0.69 0.29 -0.55 8.25 8.81 3hckA19 ILE 62 HA 0.02 0.21 0.90 -0.75 4.18 4.56 3hckA19 ILE 62 HB 0.26 -0.09 -0.08 -0.04 1.89 1.95 3hckA19 ILE 62 HG12 0.08 0.02 -0.20 -0.04 1.49 1.35 3hckA19 ILE 62 HG13 0.15 -0.01 -0.78 -0.04 1.21 0.52 3hckA19 ILE 62 HG23 0.18 0.01 -0.19 -0.04 0.93 0.89 3hckA19 ILE 62 HD13 0.18 -0.02 -0.26 -0.04 0.88 0.74 3hckA19 ARG 63 H -0.29 0.50 0.24 -0.55 8.46 8.36 3hckA19 ARG 63 HA -0.04 0.13 0.92 -0.75 4.34 4.59 3hckA19 ARG 63 HB2 -0.85 0.09 0.12 -0.04 1.90 1.22 3hckA19 ARG 63 HB3 -0.16 0.07 0.05 -0.04 1.80 1.71 3hckA19 ARG 63 HG2 -0.07 -0.08 -0.09 -0.04 1.67 1.38 3hckA19 ARG 63 HG3 -0.10 0.02 0.01 -0.04 1.67 1.55 3hckA19 ARG 63 HD2 0.02 0.05 0.09 -0.04 3.22 3.34 3hckA19 ARG 63 HD3 0.02 -0.00 0.05 -0.04 3.22 3.25 3hckA19 THR 64 H -0.01 0.19 0.28 -0.55 8.28 8.19 3hckA19 THR 64 HA -0.11 0.31 1.20 -0.75 4.39 5.04 3hckA19 THR 64 HB -0.41 -0.02 0.15 -0.04 4.32 4.01 3hckA19 THR 64 HG23 -0.63 0.00 -0.08 -0.04 1.22 0.47 3hckA19 LEU 65 H -0.09 0.36 0.24 -0.55 8.37 8.34 3hckA19 LEU 65 HA 0.02 0.20 0.58 -0.75 4.35 4.39 3hckA19 LEU 65 HB2 -0.07 -0.10 -0.02 -0.04 1.64 1.41 3hckA19 LEU 65 HB3 -0.07 -0.09 0.12 -0.04 1.64 1.56 3hckA19 LEU 65 HG -0.14 0.03 -0.17 -0.04 1.64 1.32 3hckA19 LEU 65 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.64 3hckA19 LEU 65 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.54 3hckA19 ASP 66 H -0.04 0.17 0.10 -0.55 8.40 8.08 3hckA19 ASP 66 HA -0.02 0.25 0.73 -0.75 4.63 4.83 3hckA19 ASP 66 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.73 3hckA19 ASP 66 HB3 -0.01 0.04 0.21 -0.04 2.70 2.89 3hckA19 ASN 67 H -0.05 -0.18 -0.46 -0.55 8.53 7.29 3hckA19 ASN 67 HA -0.02 0.26 0.90 -0.75 4.76 5.14 3hckA19 ASN 67 HB2 -0.03 0.05 -0.01 -0.04 2.88 2.85 3hckA19 ASN 67 HB3 -0.03 0.04 -0.08 -0.04 2.79 2.67 3hckA19 ASN 67 HD21 -0.05 0.01 -0.11 -0.04 7.03 6.85 3hckA19 ASN 67 HD22 -0.07 0.03 -0.03 -0.04 7.74 7.63 3hckA19 GLY 68 H -0.06 -0.10 -0.07 -0.55 8.43 7.66 3hckA19 GLY 68 HA2 -0.09 0.02 0.37 -0.51 4.01 3.80 3hckA19 GLY 68 HA3 -0.02 0.19 0.65 -0.51 4.01 4.32 3hckA19 GLY 69 H -0.28 0.17 0.17 -0.55 8.43 7.94 3hckA19 GLY 69 HA2 0.18 0.13 0.53 -0.51 4.01 4.34 3hckA19 GLY 69 HA3 0.04 0.12 0.71 -0.51 4.01 4.36 3hckA19 PHE 70 H 0.46 0.61 0.24 -0.55 8.34 9.09 3hckA19 PHE 70 HA 0.13 0.35 1.15 -0.75 4.62 5.49 3hckA19 PHE 70 HB2 -0.03 -0.07 -0.01 -0.04 3.15 3.00 3hckA19 PHE 70 HB3 -0.06 0.05 -0.10 -0.04 3.06 2.92 3hckA19 PHE 70 HD2 -0.15 0.04 -0.18 -0.04 7.28 6.95 3hckA19 PHE 70 HE2 -0.34 0.06 -0.04 -0.04 7.38 7.02 3hckA19 PHE 70 HZ -0.14 0.03 -0.03 -0.04 7.32 7.14 3hckA19 TYR 71 H 0.18 0.81 0.32 -0.55 8.29 9.05 3hckA19 TYR 71 HA 0.24 0.13 0.97 -0.75 4.56 5.16 3hckA19 TYR 71 HB2 0.09 0.10 -0.06 -0.04 3.06 3.14 3hckA19 TYR 71 HB3 0.08 -0.10 -0.18 -0.04 2.98 2.73 3hckA19 TYR 71 HD2 0.03 -0.00 -0.33 -0.04 7.15 6.80 3hckA19 TYR 71 HE2 0.00 0.04 -0.39 -0.04 6.85 6.46 3hckA19 ILE 72 H 0.23 0.13 0.24 -0.55 8.25 8.30 3hckA19 ILE 72 HA -0.05 0.22 1.01 -0.75 4.18 4.61 3hckA19 ILE 72 HB 0.14 -0.02 0.18 -0.04 1.89 2.14 3hckA19 ILE 72 HG12 0.08 0.24 0.02 -0.04 1.49 1.78 3hckA19 ILE 72 HG13 0.07 -0.13 -0.15 -0.04 1.21 0.95 3hckA19 ILE 72 HG23 0.04 0.04 0.01 -0.04 0.93 0.98 3hckA19 ILE 72 HD13 0.13 -0.01 -0.05 -0.04 0.88 0.90 3hckA19 SER 73 H 0.19 0.08 0.22 -0.55 8.46 8.41 3hckA19 SER 73 HA 0.11 0.32 1.00 -0.75 4.49 5.17 3hckA19 SER 73 HB2 0.06 0.05 -0.02 -0.04 3.95 4.00 3hckA19 SER 73 HB3 0.10 -0.04 0.10 -0.04 3.93 4.06 3hckA19 PRO 74 HA 0.09 0.09 0.38 -0.51 4.44 4.49 3hckA19 PRO 74 HB2 0.04 0.04 0.21 -0.04 2.28 2.53 3hckA19 PRO 74 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 3hckA19 PRO 74 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 3hckA19 PRO 74 HG3 0.09 0.05 0.06 -0.04 2.03 2.18 3hckA19 PRO 74 HD2 0.08 0.11 0.11 -0.04 3.68 3.93 3hckA19 PRO 74 HD3 0.11 0.20 0.19 -0.04 3.65 4.11 3hckA19 ARG 75 H 0.07 0.53 -0.33 -0.55 8.46 8.19 3hckA19 ARG 75 HA -0.00 0.21 0.88 -0.75 4.34 4.67 3hckA19 ARG 75 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 3hckA19 ARG 75 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 3hckA19 ARG 75 HG2 0.04 -0.06 -0.86 -0.04 1.67 0.74 3hckA19 ARG 75 HG3 0.03 0.00 -0.15 -0.04 1.67 1.51 3hckA19 ARG 75 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3hckA19 ARG 75 HD3 0.01 0.09 -0.01 -0.04 3.22 3.27 3hckA19 SER 76 H 0.04 0.17 0.13 -0.55 8.46 8.25 3hckA19 SER 76 HA -0.19 0.20 1.07 -0.75 4.49 4.82 3hckA19 SER 76 HB2 0.01 0.01 0.18 -0.04 3.95 4.10 3hckA19 SER 76 HB3 -0.43 0.05 0.04 -0.04 3.93 3.55 3hckA19 THR 77 H -0.27 0.16 0.11 -0.55 8.28 7.73 3hckA19 THR 77 HA 0.07 0.16 0.89 -0.75 4.39 4.76 3hckA19 THR 77 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 3hckA19 THR 77 HG23 -0.12 0.03 -0.20 -0.04 1.22 0.90 3hckA19 PHE 78 H 0.30 0.42 0.15 -0.55 8.34 8.66 3hckA19 PHE 78 HA -0.03 0.15 0.85 -0.75 4.62 4.84 3hckA19 PHE 78 HB2 -0.02 0.09 0.12 -0.04 3.15 3.31 3hckA19 PHE 78 HB3 -0.06 -0.12 0.09 -0.04 3.06 2.93 3hckA19 PHE 78 HD2 -0.06 0.01 -0.07 -0.04 7.28 7.11 3hckA19 PHE 78 HE2 -0.14 0.05 0.05 -0.04 7.38 7.30 3hckA19 PHE 78 HZ 0.04 0.06 -0.02 -0.04 7.32 7.36 3hckA19 SER 79 H 0.09 0.19 0.18 -0.55 8.46 8.38 3hckA19 SER 79 HA 0.11 0.14 0.60 -0.75 4.49 4.60 3hckA19 SER 79 HB2 0.05 -0.03 0.14 -0.04 3.95 4.06 3hckA19 SER 79 HB3 0.06 0.02 0.01 -0.04 3.93 3.99 3hckA19 THR 80 H 0.13 0.09 -0.01 -0.55 8.28 7.94 3hckA19 THR 80 HA 0.06 0.29 0.88 -0.75 4.39 4.85 3hckA19 THR 80 HB 0.01 -0.06 0.13 -0.04 4.32 4.35 3hckA19 THR 80 HG23 0.05 0.06 -0.30 -0.04 1.22 1.00 3hckA19 LEU 81 H -0.20 0.26 0.16 -0.55 8.37 8.04 3hckA19 LEU 81 HA -0.34 0.20 0.61 -0.75 4.35 4.07 3hckA19 LEU 81 HB2 -0.17 0.03 0.08 -0.04 1.64 1.53 3hckA19 LEU 81 HB3 -0.28 0.06 0.01 -0.04 1.64 1.39 3hckA19 LEU 81 HG -1.12 -0.03 -0.10 -0.04 1.64 0.34 3hckA19 LEU 81 HD13 -0.78 0.02 -0.06 -0.04 0.93 0.07 3hckA19 LEU 81 HD23 -0.27 0.02 -0.08 -0.04 0.89 0.51 3hckA19 GLN 82 H -0.05 0.07 -0.07 -0.55 8.47 7.88 3hckA19 GLN 82 HA -0.15 0.18 0.49 -0.75 4.36 4.13 3hckA19 GLN 82 HB2 0.12 0.02 0.09 -0.04 2.15 2.34 3hckA19 GLN 82 HB3 0.03 0.02 0.00 -0.04 2.02 2.03 3hckA19 GLN 82 HG2 0.06 0.05 -0.03 -0.04 2.40 2.45 3hckA19 GLN 82 HG3 0.06 0.01 0.12 -0.04 2.39 2.52 3hckA19 GLN 82 HE21 0.20 0.03 0.02 -0.04 6.97 7.18 3hckA19 GLN 82 HE22 0.25 0.00 0.04 -0.04 7.69 7.94 3hckA19 GLU 83 H -0.07 0.05 -0.38 -0.55 8.60 7.65 3hckA19 GLU 83 HA -0.02 0.21 0.62 -0.75 4.29 4.34 3hckA19 GLU 83 HB2 0.11 -0.01 0.07 -0.04 2.09 2.22 3hckA19 GLU 83 HB3 0.13 0.10 0.07 -0.04 1.99 2.25 3hckA19 GLU 83 HG2 0.02 -0.08 -0.10 -0.04 2.34 2.14 3hckA19 GLU 83 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 3hckA19 LEU 84 H -0.36 0.09 -0.36 -0.55 8.37 7.19 3hckA19 LEU 84 HA -1.48 0.18 0.59 -0.75 4.35 2.88 3hckA19 LEU 84 HB2 -1.41 0.05 0.09 -0.04 1.64 0.33 3hckA19 LEU 84 HB3 -0.71 -0.01 0.14 -0.04 1.64 1.02 3hckA19 LEU 84 HG -1.99 0.03 0.06 -0.04 1.64 -0.30 3hckA19 LEU 84 HD13 -0.36 0.01 -0.03 -0.04 0.93 0.50 3hckA19 LEU 84 HD23 -1.20 0.01 -0.25 -0.04 0.89 -0.59 3hckA19 VAL 85 H -0.48 0.25 -0.27 -0.55 8.24 7.19 3hckA19 VAL 85 HA -0.54 0.14 0.50 -0.75 4.13 3.47 3hckA19 VAL 85 HB -0.57 0.01 0.14 -0.04 2.12 1.66 3hckA19 VAL 85 HG13 -0.32 0.00 -0.11 -0.04 0.97 0.50 3hckA19 VAL 85 HG23 -0.76 0.03 -0.05 -0.04 0.95 0.13 3hckA19 ASP 86 H -0.20 0.17 -0.36 -0.55 8.40 7.46 3hckA19 ASP 86 HA -0.07 0.14 0.44 -0.75 4.63 4.39 3hckA19 ASP 86 HB2 -0.02 -0.02 0.17 -0.04 2.71 2.80 3hckA19 ASP 86 HB3 0.00 0.01 -0.03 -0.04 2.70 2.65 3hckA19 HIS 87 H -0.01 0.32 -0.29 -0.55 8.41 7.88 3hckA19 HIS 87 HA 0.04 0.05 0.42 -0.75 4.63 4.39 3hckA19 HIS 87 HB2 0.18 0.06 0.16 -0.04 3.26 3.63 3hckA19 HIS 87 HB3 0.07 0.03 0.12 -0.04 3.20 3.37 3hckA19 HIS 87 HD2 0.42 0.07 -0.13 -0.04 6.97 7.29 3hckA19 HIS 87 HE1 0.05 -0.03 -0.01 -0.04 7.75 7.72 3hckA19 TYR 88 H -0.02 0.21 -0.51 -0.55 8.29 7.43 3hckA19 TYR 88 HA -0.18 0.35 0.53 -0.75 4.56 4.51 3hckA19 TYR 88 HB2 -0.38 0.03 0.14 -0.04 3.06 2.81 3hckA19 TYR 88 HB3 -0.39 -0.08 -0.03 -0.04 2.98 2.44 3hckA19 TYR 88 HD2 -0.17 -0.07 -0.13 -0.04 7.15 6.75 3hckA19 TYR 88 HE2 -0.04 -0.04 -0.01 -0.04 6.85 6.72 3hckA19 LYS 89 H -0.09 0.18 -0.53 -0.55 8.42 7.43 3hckA19 LYS 89 HA -0.12 0.09 0.49 -0.75 4.32 4.02 3hckA19 LYS 89 HB2 -0.07 -0.00 0.20 -0.04 1.87 1.96 3hckA19 LYS 89 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 3hckA19 LYS 89 HG2 -0.10 -0.06 -0.20 -0.04 1.46 1.05 3hckA19 LYS 89 HG3 -0.16 0.12 -0.03 -0.04 1.46 1.35 3hckA19 LYS 89 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 3hckA19 LYS 89 HD3 0.14 0.29 -0.06 -0.04 1.68 2.01 3hckA19 LYS 89 HE2 0.37 -0.03 -0.08 -0.04 2.99 3.21 3hckA19 LYS 89 HE3 0.20 -0.04 -0.12 -0.04 2.99 2.99 3hckA19 LYS 90 H -0.09 0.22 -0.39 -0.55 8.42 7.61 3hckA19 LYS 90 HA -0.05 0.07 0.58 -0.75 4.32 4.17 3hckA19 LYS 90 HB2 -0.13 0.11 0.16 -0.04 1.87 1.96 3hckA19 LYS 90 HB3 -0.09 -0.08 0.02 -0.04 1.79 1.59 3hckA19 LYS 90 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 3hckA19 LYS 90 HG3 -0.02 0.07 0.00 -0.04 1.46 1.47 3hckA19 LYS 90 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 3hckA19 LYS 90 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3hckA19 LYS 90 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 3hckA19 LYS 90 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3hckA19 GLY 91 H -0.14 0.38 -0.23 -0.55 8.43 7.89 3hckA19 GLY 91 HA2 -0.10 0.02 0.33 -0.51 4.01 3.74 3hckA19 GLY 91 HA3 -0.12 -0.01 0.32 -0.51 4.01 3.69 3hckA19 ASN 92 H -0.11 0.10 0.04 -0.55 8.53 8.01 3hckA19 ASN 92 HA -0.28 0.18 0.31 -0.75 4.76 4.21 3hckA19 ASN 92 HB2 -0.15 -0.04 -0.42 -0.04 2.88 2.23 3hckA19 ASN 92 HB3 -0.13 -0.01 -0.69 -0.04 2.79 1.92 3hckA19 ASN 92 HD21 -0.07 0.33 -0.27 -0.04 7.03 6.98 3hckA19 ASN 92 HD22 -0.05 0.01 -0.07 -0.04 7.74 7.59 3hckA19 ASP 93 H -0.09 0.05 -0.12 -0.55 8.40 7.70 3hckA19 ASP 93 HA -0.02 0.01 0.25 -0.75 4.63 4.11 3hckA19 ASP 93 HB2 -0.04 -0.01 -0.11 -0.04 2.71 2.51 3hckA19 ASP 93 HB3 0.05 0.19 -0.29 -0.04 2.70 2.62 3hckA19 GLY 94 H -0.06 0.11 -0.34 -0.55 8.43 7.59 3hckA19 GLY 94 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.74 3hckA19 GLY 94 HA3 -0.04 0.17 0.76 -0.51 4.01 4.39 3hckA19 LEU 95 H -0.24 0.39 -0.29 -0.55 8.37 7.69 3hckA19 LEU 95 HA -0.21 0.07 0.34 -0.75 4.35 3.80 3hckA19 LEU 95 HB2 -0.30 0.04 -0.03 -0.04 1.64 1.32 3hckA19 LEU 95 HB3 -0.27 -0.12 0.16 -0.04 1.64 1.36 3hckA19 LEU 95 HG -0.63 0.14 0.04 -0.04 1.64 1.15 3hckA19 LEU 95 HD13 -1.01 0.04 0.02 -0.04 0.93 -0.06 3hckA19 LEU 95 HD23 -0.68 -0.03 -0.03 -0.04 0.89 0.11 3hckA19 CYS 96 H -0.03 0.08 0.15 -0.55 8.50 8.15 3hckA19 CYS 96 HA -0.01 0.18 0.65 -0.75 4.58 4.65 3hckA19 CYS 96 HB2 0.03 0.02 0.05 -0.04 2.97 3.03 3hckA19 CYS 96 HB3 0.05 0.01 0.08 -0.04 2.97 3.07 3hckA19 GLN 97 H -0.03 0.11 0.12 -0.55 8.47 8.13 3hckA19 GLN 97 HA -0.03 0.17 0.87 -0.75 4.36 4.61 3hckA19 GLN 97 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 3hckA19 GLN 97 HB3 -0.01 0.14 0.03 -0.04 2.02 2.14 3hckA19 GLN 97 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 3hckA19 GLN 97 HG3 -0.00 0.20 -0.07 -0.04 2.39 2.48 3hckA19 GLN 97 HE21 0.04 0.08 0.03 -0.04 6.97 7.08 3hckA19 GLN 97 HE22 0.06 -0.12 0.09 -0.04 7.69 7.68 3hckA19 LYS 98 H -0.05 0.09 0.10 -0.55 8.42 8.00 3hckA19 LYS 98 HA -0.14 0.07 0.32 -0.75 4.32 3.81 3hckA19 LYS 98 HB2 -0.08 0.22 -0.05 -0.04 1.87 1.91 3hckA19 LYS 98 HB3 -0.08 -0.25 0.10 -0.04 1.79 1.51 3hckA19 LYS 98 HG2 -0.03 -0.11 -0.03 -0.04 1.46 1.24 3hckA19 LYS 98 HG3 -0.04 0.22 -0.19 -0.04 1.46 1.42 3hckA19 LYS 98 HD2 -0.04 0.10 -0.01 -0.04 1.69 1.71 3hckA19 LYS 98 HD3 -0.04 -0.12 0.05 -0.04 1.68 1.53 3hckA19 LYS 98 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 3hckA19 LYS 98 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3hckA19 LEU 99 H -0.14 0.57 0.16 -0.55 8.37 8.41 3hckA19 LEU 99 HA -0.05 0.18 0.76 -0.75 4.35 4.48 3hckA19 LEU 99 HB2 -0.33 0.04 -0.39 -0.04 1.64 0.93 3hckA19 LEU 99 HB3 -0.62 -0.03 -0.14 -0.04 1.64 0.81 3hckA19 LEU 99 HG -0.31 0.02 -0.12 -0.04 1.64 1.18 3hckA19 LEU 99 HD13 -1.16 -0.02 -0.11 -0.04 0.93 -0.40 3hckA19 LEU 99 HD23 -0.10 0.04 -0.16 -0.04 0.89 0.63 3hckA19 SER 100 H 0.18 0.41 0.14 -0.55 8.46 8.64 3hckA19 SER 100 HA 0.06 0.24 0.98 -0.75 4.49 5.01 3hckA19 SER 100 HB2 0.06 -0.01 0.01 -0.04 3.95 3.96 3hckA19 SER 100 HB3 0.05 0.03 0.00 -0.04 3.93 3.98 3hckA19 VAL 101 H 0.17 0.21 0.08 -0.55 8.24 8.15 3hckA19 VAL 101 HA 0.17 0.20 0.82 -0.75 4.13 4.57 3hckA19 VAL 101 HB 0.05 0.07 0.06 -0.04 2.12 2.26 3hckA19 VAL 101 HG13 0.06 0.06 -0.19 -0.04 0.97 0.86 3hckA19 VAL 101 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 3hckA19 PRO 102 HA -0.83 0.31 0.78 -0.51 4.44 4.20 3hckA19 PRO 102 HB2 -0.08 0.13 0.02 -0.04 2.28 2.31 3hckA19 PRO 102 HB3 -0.48 -0.05 0.14 -0.04 2.02 1.59 3hckA19 PRO 102 HG2 0.04 0.03 0.02 -0.04 2.03 2.07 3hckA19 PRO 102 HG3 0.09 -0.04 0.05 -0.04 2.03 2.09 3hckA19 PRO 102 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 3hckA19 PRO 102 HD3 0.10 0.16 0.19 -0.04 3.65 4.05 3hckA19 CYS 103 H -0.13 0.38 0.27 -0.55 8.50 8.48 3hckA19 CYS 103 HA 0.02 -0.02 0.36 -0.75 4.58 4.18 3hckA19 CYS 103 HB2 0.05 -0.06 -0.03 -0.04 2.97 2.89 3hckA19 CYS 103 HB3 0.24 -0.06 0.08 -0.04 2.97 3.19 3hckA19 MET 104 H 0.04 0.08 0.18 -0.55 8.47 8.21 3hckA19 MET 104 HA 0.04 0.12 0.55 -0.75 4.52 4.48 3hckA19 MET 104 HB2 0.03 0.06 0.04 -0.04 2.15 2.24 3hckA19 MET 104 HB3 0.03 -0.11 0.07 -0.04 2.03 1.97 3hckA19 MET 104 HG2 0.02 0.13 0.03 -0.04 2.63 2.76 3hckA19 MET 104 HG3 0.02 0.04 -0.02 -0.04 2.56 2.56 3hckA19 MET 104 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3hckA19 SER 105 H 0.04 0.11 0.01 -0.55 8.46 8.08 3hckA19 SER 105 HA 0.07 0.22 0.83 -0.75 4.49 4.85 3hckA19 SER 105 HB2 0.10 -0.03 0.12 -0.04 3.95 4.10 3hckA19 SER 105 HB3 0.18 0.10 -0.13 -0.04 3.93 4.04 3hckA19 SER 106 H 0.02 0.40 0.01 -0.55 8.46 8.35 3hckA19 SER 106 HA 0.01 0.09 0.38 -0.75 4.49 4.22 3hckA19 SER 106 HB2 0.01 -0.04 -0.41 -0.04 3.95 3.48 3hckA19 SER 106 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.79 3hckA19 LYS 107 H 0.01 0.13 0.04 -0.55 8.42 8.04 3hckA19 LYS 107 HA 0.01 0.12 0.19 -0.75 4.32 3.89 3hckA19 LYS 107 HB2 0.01 0.04 -0.54 -0.04 1.87 1.34 3hckA19 LYS 107 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 3hckA19 LYS 107 HG2 0.01 0.11 0.15 -0.04 1.46 1.68 3hckA19 LYS 107 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 3hckA19 LYS 107 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 3hckA19 LYS 107 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3hckA19 LYS 107 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3hckA19 LYS 107 HE3 0.01 0.04 -0.06 -0.04 2.99 2.93