============================================================================= 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 8.531 -7.436 9.261 -99.200 -91.000 TRP6 6 1.020 7.735 -7.020 11.431 -99.200 -91.000 PHE 7 1.000 1.545 -7.965 13.276 -99.200 -91.000 PHE 8 1.000 2.665 -13.928 8.179 -99.200 -91.000 PHE 30 1.000 12.518 -11.366 9.676 -99.200 -91.000 TYR 42 0.840 3.928 -7.832 19.303 -99.200 -91.000 TYR 49 0.840 18.479 -29.753 8.801 -99.200 -91.000 HIS 59 0.900 7.973 -21.228 16.676 -99.200 -91.000 TYR 60 0.840 14.778 -17.161 18.776 -99.200 -91.000 PHE 70 1.000 7.204 -3.961 21.469 -99.200 -91.000 TYR 71 0.840 12.870 -7.820 27.759 -99.200 -91.000 PHE 78 1.000 16.995 -4.527 19.494 -99.200 -91.000 HIS 87 0.900 21.940 -5.272 16.648 -99.200 -91.000 TYR 88 0.840 16.837 -10.331 16.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hckA17 MET 1 HA -0.02 -0.10 0.18 -0.75 4.52 3.82 3hckA17 MET 1 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.18 3hckA17 MET 1 HB3 -0.01 0.02 0.03 -0.04 2.03 2.03 3hckA17 MET 1 HG2 -0.01 -0.00 0.01 -0.04 2.63 2.59 3hckA17 MET 1 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 3hckA17 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 3hckA17 GLU 2 H -0.02 0.04 0.04 -0.55 8.60 8.12 3hckA17 GLU 2 HA -0.02 -0.05 0.41 -0.75 4.29 3.89 3hckA17 GLU 2 HB2 -0.00 0.18 0.07 -0.04 2.09 2.30 3hckA17 GLU 2 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 3hckA17 GLU 2 HG2 -0.00 0.00 -0.00 -0.04 2.34 2.30 3hckA17 GLU 2 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 3hckA17 THR 3 H -0.04 0.11 0.09 -0.55 8.28 7.90 3hckA17 THR 3 HA -0.01 0.20 0.70 -0.75 4.39 4.54 3hckA17 THR 3 HB -0.06 -0.09 0.07 -0.04 4.32 4.20 3hckA17 THR 3 HG23 -0.02 0.04 -0.29 -0.04 1.22 0.90 3hckA17 GLU 4 H -0.05 0.16 0.13 -0.55 8.60 8.29 3hckA17 GLU 4 HA 0.01 0.19 0.79 -0.75 4.29 4.53 3hckA17 GLU 4 HB2 0.11 0.01 0.17 -0.04 2.09 2.34 3hckA17 GLU 4 HB3 -0.20 -0.09 0.06 -0.04 1.99 1.71 3hckA17 GLU 4 HG2 0.69 -0.01 0.01 -0.04 2.34 2.99 3hckA17 GLU 4 HG3 0.35 0.06 0.05 -0.04 2.34 2.76 3hckA17 GLU 5 H -0.12 0.28 0.08 -0.55 8.60 8.30 3hckA17 GLU 5 HA -0.45 0.21 0.97 -0.75 4.29 4.26 3hckA17 GLU 5 HB2 -0.19 0.03 0.09 -0.04 2.09 1.99 3hckA17 GLU 5 HB3 -0.38 0.04 0.14 -0.04 1.99 1.75 3hckA17 GLU 5 HG2 -0.26 0.04 -0.07 -0.04 2.34 2.02 3hckA17 GLU 5 HG3 -0.19 -0.06 -0.47 -0.04 2.34 1.58 3hckA17 TRP 6 H -0.88 0.11 -0.23 -0.55 7.97 6.42 3hckA17 TRP 6 HA -0.03 0.23 0.63 -0.75 4.62 4.69 3hckA17 TRP 6 HB2 -0.26 -0.04 0.11 -0.04 3.23 2.99 3hckA17 TRP 6 HB3 -0.26 0.06 0.11 -0.04 3.23 3.10 3hckA17 TRP 6 HD1 0.06 0.04 -0.00 -0.04 7.22 7.28 3hckA17 TRP 6 HE1 0.06 0.01 -0.01 -0.04 10.20 10.22 3hckA17 TRP 6 HE3 0.17 -0.02 -0.56 -0.04 7.59 7.14 3hckA17 TRP 6 HZ2 -0.03 -0.05 -0.08 -0.04 7.44 7.24 3hckA17 TRP 6 HZ3 0.01 -0.03 -0.13 -0.04 7.13 6.94 3hckA17 TRP 6 HH2 -0.17 -0.07 -0.10 -0.04 7.19 6.81 3hckA17 PHE 7 H -0.58 0.03 -0.13 -0.55 8.34 7.10 3hckA17 PHE 7 HA 0.35 0.37 0.85 -0.75 4.62 5.44 3hckA17 PHE 7 HB2 -0.26 -0.06 -0.03 -0.04 3.15 2.76 3hckA17 PHE 7 HB3 -0.79 -0.02 0.09 -0.04 3.06 2.31 3hckA17 PHE 7 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 3hckA17 PHE 7 HE2 0.03 -0.07 -0.04 -0.04 7.38 7.26 3hckA17 PHE 7 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.20 3hckA17 PHE 8 H 0.40 0.49 0.37 -0.55 8.34 9.04 3hckA17 PHE 8 HA -0.41 0.19 0.91 -0.75 4.62 4.55 3hckA17 PHE 8 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.14 3hckA17 PHE 8 HB3 -0.11 0.03 -0.05 -0.04 3.06 2.90 3hckA17 PHE 8 HD2 -0.02 0.06 -0.07 -0.04 7.28 7.21 3hckA17 PHE 8 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.29 3hckA17 PHE 8 HZ -0.03 0.09 -0.16 -0.04 7.32 7.18 3hckA17 LYS 9 H -0.24 0.21 0.14 -0.55 8.42 7.98 3hckA17 LYS 9 HA -0.09 0.13 0.93 -0.75 4.32 4.52 3hckA17 LYS 9 HB2 -0.21 0.03 0.07 -0.04 1.87 1.72 3hckA17 LYS 9 HB3 -0.07 0.03 0.01 -0.04 1.79 1.71 3hckA17 LYS 9 HG2 0.05 0.00 0.00 -0.04 1.46 1.48 3hckA17 LYS 9 HG3 -0.40 0.02 -0.20 -0.04 1.46 0.84 3hckA17 LYS 9 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 3hckA17 LYS 9 HD3 -0.42 0.03 -0.07 -0.04 1.68 1.18 3hckA17 LYS 9 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 3hckA17 LYS 9 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.93 3hckA17 GLY 10 H 0.01 0.14 0.12 -0.55 8.43 8.17 3hckA17 GLY 10 HA2 0.01 0.04 0.33 -0.51 4.01 3.89 3hckA17 GLY 10 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 3hckA17 ILE 11 H 0.03 0.11 -0.16 -0.55 8.25 7.68 3hckA17 ILE 11 HA 0.01 0.23 0.88 -0.75 4.18 4.54 3hckA17 ILE 11 HB 0.06 0.00 -0.29 -0.04 1.89 1.62 3hckA17 ILE 11 HG12 -0.06 -0.18 0.06 -0.04 1.49 1.27 3hckA17 ILE 11 HG13 0.04 0.13 -0.05 -0.04 1.21 1.28 3hckA17 ILE 11 HG23 0.01 0.02 -0.25 -0.04 0.93 0.66 3hckA17 ILE 11 HD13 -0.34 0.01 -0.08 -0.04 0.88 0.43 3hckA17 SER 12 H -0.02 0.14 0.16 -0.55 8.46 8.19 3hckA17 SER 12 HA -0.01 0.31 0.96 -0.75 4.49 4.99 3hckA17 SER 12 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 3hckA17 SER 12 HB3 -0.01 0.17 0.02 -0.04 3.93 4.07 3hckA17 ARG 13 H -0.03 0.23 0.15 -0.55 8.46 8.25 3hckA17 ARG 13 HA -0.04 0.17 0.37 -0.75 4.34 4.09 3hckA17 ARG 13 HB2 -0.08 0.04 0.08 -0.04 1.90 1.90 3hckA17 ARG 13 HB3 -0.07 -0.00 0.05 -0.04 1.80 1.73 3hckA17 ARG 13 HG2 -0.29 0.01 0.05 -0.04 1.67 1.40 3hckA17 ARG 13 HG3 -0.25 0.05 -0.02 -0.04 1.67 1.41 3hckA17 ARG 13 HD2 -0.13 0.02 -0.07 -0.04 3.22 3.00 3hckA17 ARG 13 HD3 -0.10 -0.03 -0.34 -0.04 3.22 2.70 3hckA17 LYS 14 H -0.03 0.02 -0.15 -0.55 8.42 7.71 3hckA17 LYS 14 HA -0.03 0.22 0.53 -0.75 4.32 4.28 3hckA17 LYS 14 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.81 3hckA17 LYS 14 HB3 -0.02 0.09 -0.04 -0.04 1.79 1.78 3hckA17 LYS 14 HG2 -0.03 0.08 -0.02 -0.04 1.46 1.45 3hckA17 LYS 14 HG3 -0.04 -0.08 -0.04 -0.04 1.46 1.26 3hckA17 LYS 14 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 3hckA17 LYS 14 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 3hckA17 LYS 14 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 3hckA17 LYS 14 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3hckA17 ASP 15 H -0.03 -0.03 -0.21 -0.55 8.40 7.58 3hckA17 ASP 15 HA -0.03 0.15 0.37 -0.75 4.63 4.37 3hckA17 ASP 15 HB2 -0.04 -0.14 0.19 -0.04 2.71 2.68 3hckA17 ASP 15 HB3 -0.05 0.11 -0.03 -0.04 2.70 2.69 3hckA17 ALA 16 H -0.04 0.63 -0.11 -0.55 8.40 8.33 3hckA17 ALA 16 HA -0.15 0.06 0.34 -0.75 4.34 3.84 3hckA17 ALA 16 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 3hckA17 GLU 17 H -0.00 0.19 -0.73 -0.55 8.60 7.50 3hckA17 GLU 17 HA 0.05 0.06 0.41 -0.75 4.29 4.06 3hckA17 GLU 17 HB2 -0.00 0.06 0.18 -0.04 2.09 2.28 3hckA17 GLU 17 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 3hckA17 GLU 17 HG2 0.21 -0.06 -0.04 -0.04 2.34 2.41 3hckA17 GLU 17 HG3 -0.02 0.19 0.06 -0.04 2.34 2.53 3hckA17 ARG 18 H -0.02 0.31 -0.50 -0.55 8.46 7.69 3hckA17 ARG 18 HA -0.01 0.13 0.65 -0.75 4.34 4.36 3hckA17 ARG 18 HB2 -0.02 0.03 0.21 -0.04 1.90 2.08 3hckA17 ARG 18 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.66 3hckA17 ARG 18 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 3hckA17 ARG 18 HG3 -0.01 0.01 0.00 -0.04 1.67 1.64 3hckA17 ARG 18 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 3hckA17 ARG 18 HD3 -0.02 -0.06 -0.15 -0.04 3.22 2.95 3hckA17 GLN 19 H -0.06 0.42 -0.04 -0.55 8.47 8.24 3hckA17 GLN 19 HA -0.03 0.07 0.49 -0.75 4.36 4.14 3hckA17 GLN 19 HB2 -0.16 0.04 0.06 -0.04 2.15 2.04 3hckA17 GLN 19 HB3 -0.11 0.01 0.03 -0.04 2.02 1.91 3hckA17 GLN 19 HG2 -0.06 -0.03 -0.05 -0.04 2.40 2.22 3hckA17 GLN 19 HG3 -0.11 0.13 -0.10 -0.04 2.39 2.28 3hckA17 GLN 19 HE21 -0.31 -0.09 -0.16 -0.04 6.97 6.36 3hckA17 GLN 19 HE22 -0.41 0.02 -0.05 -0.04 7.69 7.20 3hckA17 LEU 20 H -0.04 0.28 -0.32 -0.55 8.37 7.75 3hckA17 LEU 20 HA -0.02 0.09 0.53 -0.75 4.35 4.20 3hckA17 LEU 20 HB2 -0.02 0.05 0.07 -0.04 1.64 1.69 3hckA17 LEU 20 HB3 -0.02 -0.03 -0.11 -0.04 1.64 1.44 3hckA17 LEU 20 HG -0.07 -0.01 -0.11 -0.04 1.64 1.41 3hckA17 LEU 20 HD13 -0.08 -0.01 -0.29 -0.04 0.93 0.51 3hckA17 LEU 20 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.69 3hckA17 LEU 21 H -0.01 0.28 -0.23 -0.55 8.37 7.87 3hckA17 LEU 21 HA 0.01 0.04 0.37 -0.75 4.35 4.02 3hckA17 LEU 21 HB2 0.00 0.20 0.17 -0.04 1.64 1.96 3hckA17 LEU 21 HB3 0.01 -0.06 0.05 -0.04 1.64 1.59 3hckA17 LEU 21 HG 0.01 -0.08 -0.06 -0.04 1.64 1.47 3hckA17 LEU 21 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 3hckA17 LEU 21 HD23 0.01 0.00 -0.08 -0.04 0.89 0.77 3hckA17 ALA 22 H -0.01 -0.08 -1.06 -0.55 8.40 6.71 3hckA17 ALA 22 HA 0.00 0.00 0.33 -0.75 4.34 3.92 3hckA17 ALA 22 HB3 -0.00 -0.09 0.07 -0.04 1.41 1.35 3hckA17 PRO 23 HA 0.01 0.22 0.54 -0.51 4.44 4.70 3hckA17 PRO 23 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 3hckA17 PRO 23 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 3hckA17 PRO 23 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 3hckA17 PRO 23 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 3hckA17 PRO 23 HD2 0.01 0.02 0.22 -0.04 3.68 3.88 3hckA17 PRO 23 HD3 0.01 0.14 0.22 -0.04 3.65 3.97 3hckA17 GLY 24 H 0.01 0.03 -0.12 -0.55 8.43 7.81 3hckA17 GLY 24 HA2 0.01 0.00 0.35 -0.51 4.01 3.87 3hckA17 GLY 24 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 3hckA17 ASN 25 H 0.01 0.12 -0.41 -0.55 8.53 7.71 3hckA17 ASN 25 HA 0.02 0.12 0.77 -0.75 4.76 4.93 3hckA17 ASN 25 HB2 0.01 0.27 0.07 -0.04 2.88 3.19 3hckA17 ASN 25 HB3 0.02 -0.12 0.13 -0.04 2.79 2.77 3hckA17 ASN 25 HD21 0.00 0.47 0.15 -0.04 7.03 7.62 3hckA17 ASN 25 HD22 0.01 -0.18 0.03 -0.04 7.74 7.56 3hckA17 MET 26 H 0.03 0.15 0.17 -0.55 8.47 8.27 3hckA17 MET 26 HA 0.03 0.22 0.62 -0.75 4.52 4.63 3hckA17 MET 26 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 3hckA17 MET 26 HB3 0.02 0.17 -0.28 -0.04 2.03 1.89 3hckA17 MET 26 HG2 0.03 -0.10 -0.09 -0.04 2.63 2.44 3hckA17 MET 26 HG3 0.02 0.12 -0.35 -0.04 2.56 2.31 3hckA17 MET 26 HE3 0.02 -0.00 -0.08 -0.04 2.10 1.99 3hckA17 LEU 27 H 0.03 0.16 0.09 -0.55 8.37 8.10 3hckA17 LEU 27 HA 0.04 -0.03 0.31 -0.75 4.35 3.92 3hckA17 LEU 27 HB2 0.01 -0.00 0.14 -0.04 1.64 1.75 3hckA17 LEU 27 HB3 0.02 0.04 0.01 -0.04 1.64 1.66 3hckA17 LEU 27 HG 0.09 0.02 -0.13 -0.04 1.64 1.57 3hckA17 LEU 27 HD13 0.09 0.01 -0.05 -0.04 0.93 0.93 3hckA17 LEU 27 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.77 3hckA17 GLY 28 H 0.05 0.09 0.31 -0.55 8.43 8.34 3hckA17 GLY 28 HA2 0.04 0.06 0.37 -0.51 4.01 3.97 3hckA17 GLY 28 HA3 0.04 0.16 0.84 -0.51 4.01 4.55 3hckA17 SER 29 H 0.06 0.49 0.31 -0.55 8.46 8.78 3hckA17 SER 29 HA 0.14 0.38 0.78 -0.75 4.49 5.03 3hckA17 SER 29 HB2 0.04 -0.06 0.17 -0.04 3.95 4.06 3hckA17 SER 29 HB3 0.03 0.02 -0.00 -0.04 3.93 3.94 3hckA17 PHE 30 H 0.23 0.38 0.39 -0.55 8.34 8.78 3hckA17 PHE 30 HA 0.03 0.21 1.18 -0.75 4.62 5.29 3hckA17 PHE 30 HB2 0.04 -0.02 0.06 -0.04 3.15 3.19 3hckA17 PHE 30 HB3 0.02 0.06 -0.02 -0.04 3.06 3.08 3hckA17 PHE 30 HD2 -0.03 0.08 -0.20 -0.04 7.28 7.09 3hckA17 PHE 30 HE2 -0.36 -0.01 -0.20 -0.04 7.38 6.78 3hckA17 PHE 30 HZ -0.38 -0.03 -0.07 -0.04 7.32 6.80 3hckA17 MET 31 H 0.14 0.68 0.44 -0.55 8.47 9.19 3hckA17 MET 31 HA -0.07 0.08 0.83 -0.75 4.52 4.61 3hckA17 MET 31 HB2 0.08 0.10 0.15 -0.04 2.15 2.44 3hckA17 MET 31 HB3 -0.03 -0.01 -0.13 -0.04 2.03 1.83 3hckA17 MET 31 HG2 -0.04 0.03 -0.07 -0.04 2.63 2.51 3hckA17 MET 31 HG3 0.05 -0.07 0.11 -0.04 2.56 2.60 3hckA17 MET 31 HE3 -0.44 0.01 -0.06 -0.04 2.10 1.57 3hckA17 ILE 32 H 0.47 0.60 0.29 -0.55 8.25 9.05 3hckA17 ILE 32 HA 0.28 0.18 1.09 -0.75 4.18 4.97 3hckA17 ILE 32 HB 0.72 -0.04 -0.05 -0.04 1.89 2.48 3hckA17 ILE 32 HG12 0.10 0.01 -0.07 -0.04 1.49 1.49 3hckA17 ILE 32 HG13 0.18 -0.03 -0.49 -0.04 1.21 0.82 3hckA17 ILE 32 HG23 0.36 -0.02 -0.14 -0.04 0.93 1.08 3hckA17 ILE 32 HD13 -0.52 -0.01 -0.13 -0.04 0.88 0.19 3hckA17 ARG 33 H 0.33 0.50 0.28 -0.55 8.46 9.02 3hckA17 ARG 33 HA 0.51 0.14 0.84 -0.75 4.34 5.08 3hckA17 ARG 33 HB2 0.17 0.01 0.06 -0.04 1.90 2.10 3hckA17 ARG 33 HB3 0.19 -0.01 -0.22 -0.04 1.80 1.72 3hckA17 ARG 33 HG2 0.18 0.30 0.09 -0.04 1.67 2.20 3hckA17 ARG 33 HG3 0.12 0.03 -0.33 -0.04 1.67 1.45 3hckA17 ARG 33 HD2 0.06 -0.03 -0.26 -0.04 3.22 2.94 3hckA17 ARG 33 HD3 0.07 -0.02 -0.20 -0.04 3.22 3.03 3hckA17 ASP 34 H 0.32 0.23 0.22 -0.55 8.40 8.63 3hckA17 ASP 34 HA -0.35 0.07 0.80 -0.75 4.63 4.39 3hckA17 ASP 34 HB2 -0.15 -0.04 0.10 -0.04 2.71 2.58 3hckA17 ASP 34 HB3 0.01 0.02 0.09 -0.04 2.70 2.77 3hckA17 SER 35 H -0.18 0.54 0.31 -0.55 8.46 8.59 3hckA17 SER 35 HA -0.00 0.06 0.40 -0.75 4.49 4.19 3hckA17 SER 35 HB2 -0.01 0.13 -0.01 -0.04 3.95 4.02 3hckA17 SER 35 HB3 -0.03 0.02 -0.24 -0.04 3.93 3.63 3hckA17 GLU 36 H -0.00 -0.03 0.14 -0.55 8.60 8.16 3hckA17 GLU 36 HA -0.00 0.26 0.93 -0.75 4.29 4.73 3hckA17 GLU 36 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 3hckA17 GLU 36 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 3hckA17 GLU 36 HG2 0.01 0.02 0.09 -0.04 2.34 2.42 3hckA17 GLU 36 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 3hckA17 THR 37 H -0.00 -0.08 0.11 -0.55 8.28 7.76 3hckA17 THR 37 HA 0.00 0.23 0.78 -0.75 4.39 4.65 3hckA17 THR 37 HB 0.00 0.08 0.05 -0.04 4.32 4.41 3hckA17 THR 37 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 3hckA17 THR 38 H 0.00 0.03 0.04 -0.55 8.28 7.80 3hckA17 THR 38 HA 0.01 0.19 0.61 -0.75 4.39 4.45 3hckA17 THR 38 HB 0.01 -0.07 0.17 -0.04 4.32 4.40 3hckA17 THR 38 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 3hckA17 LYS 39 H 0.00 0.51 -0.24 -0.55 8.42 8.14 3hckA17 LYS 39 HA -0.02 0.02 0.18 -0.75 4.32 3.74 3hckA17 LYS 39 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 3hckA17 LYS 39 HB3 -0.00 0.10 -0.02 -0.04 1.79 1.83 3hckA17 LYS 39 HG2 0.01 0.10 0.06 -0.04 1.46 1.59 3hckA17 LYS 39 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 3hckA17 LYS 39 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 3hckA17 LYS 39 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 3hckA17 LYS 39 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3hckA17 LYS 39 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3hckA17 GLY 40 H -0.03 0.13 0.12 -0.55 8.43 8.11 3hckA17 GLY 40 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 3hckA17 GLY 40 HA3 0.05 0.18 0.66 -0.51 4.01 4.39 3hckA17 SER 41 H 0.00 0.28 -0.28 -0.55 8.46 7.92 3hckA17 SER 41 HA 0.16 0.23 1.02 -0.75 4.49 5.15 3hckA17 SER 41 HB2 0.03 0.06 0.10 -0.04 3.95 4.09 3hckA17 SER 41 HB3 0.07 0.03 0.04 -0.04 3.93 4.03 3hckA17 TYR 42 H 0.31 0.58 0.34 -0.55 8.29 8.96 3hckA17 TYR 42 HA 0.10 0.09 1.07 -0.75 4.56 5.07 3hckA17 TYR 42 HB2 0.14 0.14 0.13 -0.04 3.06 3.43 3hckA17 TYR 42 HB3 0.08 -0.03 -0.02 -0.04 2.98 2.96 3hckA17 TYR 42 HD2 0.16 0.07 -0.22 -0.04 7.15 7.12 3hckA17 TYR 42 HE2 -0.08 0.02 -0.12 -0.04 6.85 6.63 3hckA17 SER 43 H 0.23 0.80 0.35 -0.55 8.46 9.30 3hckA17 SER 43 HA 0.16 0.12 1.10 -0.75 4.49 5.12 3hckA17 SER 43 HB2 0.13 -0.03 0.01 -0.04 3.95 4.02 3hckA17 SER 43 HB3 0.12 0.08 -0.02 -0.04 3.93 4.07 3hckA17 LEU 44 H 0.19 0.56 0.27 -0.55 8.37 8.86 3hckA17 LEU 44 HA 0.19 0.13 0.98 -0.75 4.35 4.91 3hckA17 LEU 44 HB2 0.15 -0.05 0.01 -0.04 1.64 1.71 3hckA17 LEU 44 HB3 0.26 -0.04 0.05 -0.04 1.64 1.88 3hckA17 LEU 44 HG 0.32 -0.01 -0.29 -0.04 1.64 1.62 3hckA17 LEU 44 HD13 0.25 0.01 -0.02 -0.04 0.93 1.12 3hckA17 LEU 44 HD23 0.28 -0.01 -0.11 -0.04 0.89 1.02 3hckA17 SER 45 H 0.13 0.82 0.43 -0.55 8.46 9.30 3hckA17 SER 45 HA -0.27 0.27 1.13 -0.75 4.49 4.87 3hckA17 SER 45 HB2 -0.04 -0.05 0.02 -0.04 3.95 3.84 3hckA17 SER 45 HB3 -0.48 0.05 -0.03 -0.04 3.93 3.42 3hckA17 VAL 46 H -0.24 0.70 0.32 -0.55 8.24 8.47 3hckA17 VAL 46 HA 0.05 0.24 1.09 -0.75 4.13 4.76 3hckA17 VAL 46 HB 0.12 -0.08 0.00 -0.04 2.12 2.12 3hckA17 VAL 46 HG13 0.09 0.03 -0.06 -0.04 0.97 0.99 3hckA17 VAL 46 HG23 0.24 0.00 -0.30 -0.04 0.95 0.86 3hckA17 ARG 47 H 0.03 0.51 0.27 -0.55 8.46 8.72 3hckA17 ARG 47 HA -0.03 0.09 0.71 -0.75 4.34 4.36 3hckA17 ARG 47 HB2 0.01 0.08 0.07 -0.04 1.90 2.01 3hckA17 ARG 47 HB3 0.03 -0.24 0.15 -0.04 1.80 1.71 3hckA17 ARG 47 HG2 0.05 -0.14 -0.18 -0.04 1.67 1.36 3hckA17 ARG 47 HG3 0.05 0.10 -0.03 -0.04 1.67 1.74 3hckA17 ARG 47 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 3hckA17 ARG 47 HD3 0.01 0.10 -0.32 -0.04 3.22 2.97 3hckA17 ASP 48 H 0.01 0.77 0.39 -0.55 8.40 9.02 3hckA17 ASP 48 HA 0.06 0.15 0.76 -0.75 4.63 4.84 3hckA17 ASP 48 HB2 0.00 -0.00 -0.27 -0.04 2.71 2.40 3hckA17 ASP 48 HB3 -0.00 -0.07 -0.21 -0.04 2.70 2.38 3hckA17 TYR 49 H 0.14 0.23 0.20 -0.55 8.29 8.30 3hckA17 TYR 49 HA -0.00 0.29 1.07 -0.75 4.56 5.16 3hckA17 TYR 49 HB2 -0.00 -0.04 -0.14 -0.04 3.06 2.83 3hckA17 TYR 49 HB3 -0.00 -0.02 -0.02 -0.04 2.98 2.89 3hckA17 TYR 49 HD2 -0.00 -0.07 -0.29 -0.04 7.15 6.75 3hckA17 TYR 49 HE2 0.00 0.02 -0.10 -0.04 6.85 6.72 3hckA17 ASP 50 H -0.62 0.82 0.40 -0.55 8.40 8.46 3hckA17 ASP 50 HA 0.08 0.30 1.02 -0.75 4.63 5.27 3hckA17 ASP 50 HB2 -0.14 0.00 0.08 -0.04 2.71 2.62 3hckA17 ASP 50 HB3 -0.05 -0.37 0.07 -0.04 2.70 2.31 3hckA17 PRO 51 HA 0.20 0.16 0.46 -0.51 4.44 4.74 3hckA17 PRO 51 HB2 0.05 0.05 0.05 -0.04 2.28 2.39 3hckA17 PRO 51 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 3hckA17 PRO 51 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 3hckA17 PRO 51 HG3 0.05 0.07 0.06 -0.04 2.03 2.18 3hckA17 PRO 51 HD2 0.04 0.05 0.22 -0.04 3.68 3.94 3hckA17 PRO 51 HD3 0.09 0.22 0.22 -0.04 3.65 4.13 3hckA17 ARG 52 H 0.00 -0.13 -0.46 -0.55 8.46 7.32 3hckA17 ARG 52 HA 0.01 0.27 0.88 -0.75 4.34 4.75 3hckA17 ARG 52 HB2 -0.01 -0.11 0.09 -0.04 1.90 1.82 3hckA17 ARG 52 HB3 -0.01 0.05 -0.05 -0.04 1.80 1.74 3hckA17 ARG 52 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 3hckA17 ARG 52 HG3 0.01 -0.02 -0.21 -0.04 1.67 1.41 3hckA17 ARG 52 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3hckA17 ARG 52 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3hckA17 GLN 53 H -0.06 -0.08 -0.01 -0.55 8.47 7.77 3hckA17 GLN 53 HA -0.06 0.16 0.58 -0.75 4.36 4.29 3hckA17 GLN 53 HB2 -0.11 -0.10 0.08 -0.04 2.15 1.98 3hckA17 GLN 53 HB3 -0.10 0.09 -0.06 -0.04 2.02 1.91 3hckA17 GLN 53 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.27 3hckA17 GLN 53 HG3 -0.04 -0.04 -0.00 -0.04 2.39 2.27 3hckA17 GLN 53 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 3hckA17 GLN 53 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.61 3hckA17 GLY 54 H -0.33 -0.06 0.08 -0.55 8.43 7.58 3hckA17 GLY 54 HA2 -1.05 0.18 0.32 -0.51 4.01 2.95 3hckA17 GLY 54 HA3 -0.39 0.17 0.90 -0.51 4.01 4.18 3hckA17 ASP 55 H -0.29 0.18 0.14 -0.55 8.40 7.88 3hckA17 ASP 55 HA -0.16 0.08 0.66 -0.75 4.63 4.46 3hckA17 ASP 55 HB2 -0.05 -0.02 0.17 -0.04 2.71 2.77 3hckA17 ASP 55 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 3hckA17 THR 56 H -0.04 0.72 0.55 -0.55 8.28 8.96 3hckA17 THR 56 HA -0.04 0.11 0.64 -0.75 4.39 4.34 3hckA17 THR 56 HB -0.04 -0.04 0.02 -0.04 4.32 4.20 3hckA17 THR 56 HG23 -0.15 0.10 -0.49 -0.04 1.22 0.63 3hckA17 VAL 57 H -0.00 0.22 0.12 -0.55 8.24 8.03 3hckA17 VAL 57 HA -0.07 0.12 1.00 -0.75 4.13 4.43 3hckA17 VAL 57 HB 0.16 -0.04 0.04 -0.04 2.12 2.24 3hckA17 VAL 57 HG13 -0.18 0.03 -0.16 -0.04 0.97 0.62 3hckA17 VAL 57 HG23 0.01 0.03 -0.26 -0.04 0.95 0.70 3hckA17 LYS 58 H -0.17 0.65 0.29 -0.55 8.42 8.63 3hckA17 LYS 58 HA -0.15 0.11 0.76 -0.75 4.32 4.29 3hckA17 LYS 58 HB2 -0.21 0.06 0.06 -0.04 1.87 1.74 3hckA17 LYS 58 HB3 -0.60 -0.02 -0.03 -0.04 1.79 1.11 3hckA17 LYS 58 HG2 -0.07 -0.06 -0.19 -0.04 1.46 1.10 3hckA17 LYS 58 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.32 3hckA17 LYS 58 HD2 -0.12 0.01 0.04 -0.04 1.69 1.58 3hckA17 LYS 58 HD3 -0.04 -0.00 -0.08 -0.04 1.68 1.52 3hckA17 LYS 58 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 3hckA17 LYS 58 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3hckA17 HIS 59 H -0.19 0.20 0.16 -0.55 8.41 8.03 3hckA17 HIS 59 HA -0.17 0.32 1.15 -0.75 4.63 5.16 3hckA17 HIS 59 HB2 -0.08 -0.06 0.11 -0.04 3.26 3.20 3hckA17 HIS 59 HB3 -0.04 0.04 -0.01 -0.04 3.20 3.15 3hckA17 HIS 59 HD2 -0.08 0.16 -0.21 -0.04 6.97 6.80 3hckA17 HIS 59 HE1 -0.04 -0.05 -0.19 -0.04 7.75 7.43 3hckA17 TYR 60 H 0.02 0.45 0.18 -0.55 8.29 8.39 3hckA17 TYR 60 HA 0.06 0.16 0.88 -0.75 4.56 4.92 3hckA17 TYR 60 HB2 0.07 -0.08 0.02 -0.04 3.06 3.03 3hckA17 TYR 60 HB3 0.06 0.07 0.01 -0.04 2.98 3.07 3hckA17 TYR 60 HD2 0.05 0.02 -0.10 -0.04 7.15 7.07 3hckA17 TYR 60 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 3hckA17 LYS 61 H 0.16 0.19 0.22 -0.55 8.42 8.44 3hckA17 LYS 61 HA 0.11 0.17 0.99 -0.75 4.32 4.84 3hckA17 LYS 61 HB2 0.06 -0.01 0.19 -0.04 1.87 2.08 3hckA17 LYS 61 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 3hckA17 LYS 61 HG2 0.07 -0.00 -0.14 -0.04 1.46 1.35 3hckA17 LYS 61 HG3 0.05 -0.01 0.00 -0.04 1.46 1.46 3hckA17 LYS 61 HD2 0.06 0.02 -0.00 -0.04 1.69 1.72 3hckA17 LYS 61 HD3 0.08 0.07 0.03 -0.04 1.68 1.82 3hckA17 LYS 61 HE2 0.04 -0.04 -0.07 -0.04 2.99 2.87 3hckA17 LYS 61 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 3hckA17 ILE 62 H 0.13 0.73 0.24 -0.55 8.25 8.79 3hckA17 ILE 62 HA -0.01 0.21 0.87 -0.75 4.18 4.50 3hckA17 ILE 62 HB 0.21 -0.10 -0.05 -0.04 1.89 1.90 3hckA17 ILE 62 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.27 3hckA17 ILE 62 HG13 0.10 -0.05 -0.43 -0.04 1.21 0.80 3hckA17 ILE 62 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 3hckA17 ILE 62 HD13 0.07 -0.02 -0.20 -0.04 0.88 0.69 3hckA17 ARG 63 H -0.30 0.46 0.27 -0.55 8.46 8.34 3hckA17 ARG 63 HA 0.02 0.13 0.80 -0.75 4.34 4.54 3hckA17 ARG 63 HB2 -0.89 0.06 0.08 -0.04 1.90 1.10 3hckA17 ARG 63 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 3hckA17 ARG 63 HG2 -0.08 -0.06 -0.16 -0.04 1.67 1.33 3hckA17 ARG 63 HG3 -0.11 0.02 -0.00 -0.04 1.67 1.54 3hckA17 ARG 63 HD2 0.06 0.02 0.03 -0.04 3.22 3.28 3hckA17 ARG 63 HD3 0.03 0.01 0.05 -0.04 3.22 3.27 3hckA17 THR 64 H 0.07 0.19 0.24 -0.55 8.28 8.23 3hckA17 THR 64 HA -0.06 0.21 1.15 -0.75 4.39 4.94 3hckA17 THR 64 HB -0.36 0.12 0.16 -0.04 4.32 4.20 3hckA17 THR 64 HG23 -0.20 0.01 -0.10 -0.04 1.22 0.90 3hckA17 LEU 65 H -0.06 0.22 0.07 -0.55 8.37 8.05 3hckA17 LEU 65 HA -0.00 0.20 0.69 -0.75 4.35 4.48 3hckA17 LEU 65 HB2 -0.07 -0.19 -0.08 -0.04 1.64 1.27 3hckA17 LEU 65 HB3 -0.09 -0.04 -0.05 -0.04 1.64 1.41 3hckA17 LEU 65 HG -0.08 -0.00 -0.29 -0.04 1.64 1.23 3hckA17 LEU 65 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.57 3hckA17 LEU 65 HD23 -0.41 0.02 -0.11 -0.04 0.89 0.35 3hckA17 ASP 66 H -0.04 0.12 0.09 -0.55 8.40 8.02 3hckA17 ASP 66 HA -0.03 0.14 0.39 -0.75 4.63 4.38 3hckA17 ASP 66 HB2 -0.03 -0.07 0.14 -0.04 2.71 2.71 3hckA17 ASP 66 HB3 -0.02 0.05 -0.05 -0.04 2.70 2.64 3hckA17 ASN 67 H -0.05 0.04 -0.18 -0.55 8.53 7.80 3hckA17 ASN 67 HA -0.03 0.30 0.88 -0.75 4.76 5.15 3hckA17 ASN 67 HB2 -0.03 -0.06 0.08 -0.04 2.88 2.83 3hckA17 ASN 67 HB3 -0.03 0.02 0.18 -0.04 2.79 2.92 3hckA17 ASN 67 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 3hckA17 ASN 67 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.67 3hckA17 GLY 68 H -0.06 0.31 -0.41 -0.55 8.43 7.73 3hckA17 GLY 68 HA2 -0.03 0.15 0.51 -0.51 4.01 4.13 3hckA17 GLY 68 HA3 -0.05 -0.10 0.23 -0.51 4.01 3.59 3hckA17 GLY 69 H -0.04 0.01 -0.09 -0.55 8.43 7.76 3hckA17 GLY 69 HA2 -0.19 0.17 0.59 -0.51 4.01 4.07 3hckA17 GLY 69 HA3 0.13 0.10 0.49 -0.51 4.01 4.22 3hckA17 PHE 70 H 0.37 0.80 0.26 -0.55 8.34 9.21 3hckA17 PHE 70 HA 0.14 0.34 1.07 -0.75 4.62 5.41 3hckA17 PHE 70 HB2 -0.05 -0.08 -0.03 -0.04 3.15 2.95 3hckA17 PHE 70 HB3 -0.06 0.05 -0.06 -0.04 3.06 2.95 3hckA17 PHE 70 HD2 -0.05 0.05 -0.20 -0.04 7.28 7.04 3hckA17 PHE 70 HE2 -0.00 0.06 -0.03 -0.04 7.38 7.37 3hckA17 PHE 70 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 3hckA17 TYR 71 H 0.19 0.70 0.26 -0.55 8.29 8.90 3hckA17 TYR 71 HA 0.22 0.13 0.96 -0.75 4.56 5.11 3hckA17 TYR 71 HB2 0.08 0.12 -0.05 -0.04 3.06 3.17 3hckA17 TYR 71 HB3 0.07 -0.13 -0.21 -0.04 2.98 2.68 3hckA17 TYR 71 HD2 0.04 -0.01 -0.41 -0.04 7.15 6.73 3hckA17 TYR 71 HE2 0.02 0.06 -0.33 -0.04 6.85 6.56 3hckA17 ILE 72 H 0.20 0.10 0.23 -0.55 8.25 8.24 3hckA17 ILE 72 HA -0.10 0.30 1.06 -0.75 4.18 4.69 3hckA17 ILE 72 HB 0.10 0.00 0.12 -0.04 1.89 2.07 3hckA17 ILE 72 HG12 0.00 0.07 -0.19 -0.04 1.49 1.33 3hckA17 ILE 72 HG13 -0.03 -0.08 -0.25 -0.04 1.21 0.81 3hckA17 ILE 72 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 3hckA17 ILE 72 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 3hckA17 SER 73 H 0.19 0.06 0.23 -0.55 8.46 8.39 3hckA17 SER 73 HA 0.11 0.32 1.00 -0.75 4.49 5.17 3hckA17 SER 73 HB2 0.06 0.02 0.00 -0.04 3.95 3.99 3hckA17 SER 73 HB3 0.11 -0.06 0.10 -0.04 3.93 4.05 3hckA17 PRO 74 HA 0.09 0.08 0.38 -0.51 4.44 4.48 3hckA17 PRO 74 HB2 0.04 0.04 0.21 -0.04 2.28 2.53 3hckA17 PRO 74 HB3 0.09 0.02 0.06 -0.04 2.02 2.14 3hckA17 PRO 74 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 3hckA17 PRO 74 HG3 0.09 0.05 0.07 -0.04 2.03 2.19 3hckA17 PRO 74 HD2 0.07 0.11 0.12 -0.04 3.68 3.94 3hckA17 PRO 74 HD3 0.11 0.22 0.21 -0.04 3.65 4.15 3hckA17 ARG 75 H 0.07 0.53 -0.27 -0.55 8.46 8.24 3hckA17 ARG 75 HA -0.00 0.21 0.87 -0.75 4.34 4.66 3hckA17 ARG 75 HB2 0.04 -0.05 0.04 -0.04 1.90 1.89 3hckA17 ARG 75 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 3hckA17 ARG 75 HG2 0.04 -0.11 -0.87 -0.04 1.67 0.69 3hckA17 ARG 75 HG3 0.04 0.02 -0.14 -0.04 1.67 1.54 3hckA17 ARG 75 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 3hckA17 ARG 75 HD3 0.02 0.05 -0.05 -0.04 3.22 3.20 3hckA17 SER 76 H 0.03 0.20 0.17 -0.55 8.46 8.31 3hckA17 SER 76 HA -0.16 0.18 0.99 -0.75 4.49 4.74 3hckA17 SER 76 HB2 -0.13 -0.01 0.11 -0.04 3.95 3.87 3hckA17 SER 76 HB3 -0.46 0.07 0.03 -0.04 3.93 3.52 3hckA17 THR 77 H -0.25 0.15 0.13 -0.55 8.28 7.77 3hckA17 THR 77 HA 0.11 0.17 0.92 -0.75 4.39 4.84 3hckA17 THR 77 HB 0.07 -0.04 -0.09 -0.04 4.32 4.21 3hckA17 THR 77 HG23 -0.11 0.03 -0.19 -0.04 1.22 0.91 3hckA17 PHE 78 H 0.31 0.48 0.18 -0.55 8.34 8.76 3hckA17 PHE 78 HA -0.01 0.14 0.86 -0.75 4.62 4.85 3hckA17 PHE 78 HB2 -0.02 0.09 0.15 -0.04 3.15 3.33 3hckA17 PHE 78 HB3 -0.05 -0.08 0.05 -0.04 3.06 2.94 3hckA17 PHE 78 HD2 -0.05 -0.01 -0.14 -0.04 7.28 7.04 3hckA17 PHE 78 HE2 -0.10 0.05 0.03 -0.04 7.38 7.32 3hckA17 PHE 78 HZ -0.10 0.04 -0.04 -0.04 7.32 7.19 3hckA17 SER 79 H 0.08 0.21 0.11 -0.55 8.46 8.31 3hckA17 SER 79 HA 0.11 0.06 0.24 -0.75 4.49 4.15 3hckA17 SER 79 HB2 0.06 -0.04 0.09 -0.04 3.95 4.01 3hckA17 SER 79 HB3 0.06 0.08 0.04 -0.04 3.93 4.08 3hckA17 THR 80 H 0.14 0.05 -0.16 -0.55 8.28 7.77 3hckA17 THR 80 HA 0.06 0.31 0.91 -0.75 4.39 4.91 3hckA17 THR 80 HB 0.02 -0.06 0.12 -0.04 4.32 4.35 3hckA17 THR 80 HG23 0.06 0.06 -0.16 -0.04 1.22 1.14 3hckA17 LEU 81 H -0.19 0.26 0.16 -0.55 8.37 8.05 3hckA17 LEU 81 HA -0.33 0.19 0.58 -0.75 4.35 4.04 3hckA17 LEU 81 HB2 -0.24 0.03 0.08 -0.04 1.64 1.47 3hckA17 LEU 81 HB3 -0.32 0.04 0.00 -0.04 1.64 1.32 3hckA17 LEU 81 HG -1.14 0.01 -0.10 -0.04 1.64 0.37 3hckA17 LEU 81 HD13 -1.13 0.02 -0.06 -0.04 0.93 -0.28 3hckA17 LEU 81 HD23 -0.49 0.02 -0.08 -0.04 0.89 0.30 3hckA17 GLN 82 H -0.03 0.09 -0.06 -0.55 8.47 7.92 3hckA17 GLN 82 HA -0.03 0.17 0.47 -0.75 4.36 4.22 3hckA17 GLN 82 HB2 0.13 0.04 0.09 -0.04 2.15 2.37 3hckA17 GLN 82 HB3 0.04 -0.00 0.03 -0.04 2.02 2.05 3hckA17 GLN 82 HG2 0.07 0.05 -0.05 -0.04 2.40 2.43 3hckA17 GLN 82 HG3 0.05 -0.01 0.06 -0.04 2.39 2.45 3hckA17 GLN 82 HE21 0.14 0.01 0.02 -0.04 6.97 7.10 3hckA17 GLN 82 HE22 0.28 0.02 0.02 -0.04 7.69 7.97 3hckA17 GLU 83 H -0.03 0.06 -0.43 -0.55 8.60 7.65 3hckA17 GLU 83 HA 0.01 0.20 0.60 -0.75 4.29 4.35 3hckA17 GLU 83 HB2 0.13 -0.01 0.05 -0.04 2.09 2.22 3hckA17 GLU 83 HB3 0.16 0.09 0.05 -0.04 1.99 2.25 3hckA17 GLU 83 HG2 0.04 -0.10 -0.09 -0.04 2.34 2.15 3hckA17 GLU 83 HG3 0.06 0.00 0.01 -0.04 2.34 2.37 3hckA17 LEU 84 H -0.30 0.11 -0.39 -0.55 8.37 7.25 3hckA17 LEU 84 HA -1.64 0.16 0.56 -0.75 4.35 2.67 3hckA17 LEU 84 HB2 -1.09 0.05 0.09 -0.04 1.64 0.64 3hckA17 LEU 84 HB3 -0.65 0.02 0.14 -0.04 1.64 1.11 3hckA17 LEU 84 HG -1.65 0.01 0.05 -0.04 1.64 0.02 3hckA17 LEU 84 HD13 -0.36 -0.00 -0.05 -0.04 0.93 0.48 3hckA17 LEU 84 HD23 -1.06 -0.00 -0.24 -0.04 0.89 -0.45 3hckA17 VAL 85 H -0.43 0.26 -0.28 -0.55 8.24 7.24 3hckA17 VAL 85 HA -0.59 0.12 0.52 -0.75 4.13 3.43 3hckA17 VAL 85 HB -0.41 0.03 0.11 -0.04 2.12 1.81 3hckA17 VAL 85 HG13 -0.45 0.00 -0.10 -0.04 0.97 0.38 3hckA17 VAL 85 HG23 -0.78 -0.03 -0.06 -0.04 0.95 0.04 3hckA17 ASP 86 H -0.17 0.16 -0.39 -0.55 8.40 7.45 3hckA17 ASP 86 HA -0.07 0.12 0.40 -0.75 4.63 4.32 3hckA17 ASP 86 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 3hckA17 ASP 86 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 3hckA17 HIS 87 H 0.01 0.26 -0.37 -0.55 8.41 7.77 3hckA17 HIS 87 HA 0.04 0.07 0.46 -0.75 4.63 4.45 3hckA17 HIS 87 HB2 0.24 0.05 0.11 -0.04 3.26 3.63 3hckA17 HIS 87 HB3 0.09 0.07 0.06 -0.04 3.20 3.38 3hckA17 HIS 87 HD2 0.30 0.05 -0.14 -0.04 6.97 7.14 3hckA17 HIS 87 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 3hckA17 TYR 88 H -0.00 0.17 -0.47 -0.55 8.29 7.44 3hckA17 TYR 88 HA -0.18 0.30 0.53 -0.75 4.56 4.46 3hckA17 TYR 88 HB2 -0.37 0.02 0.18 -0.04 3.06 2.85 3hckA17 TYR 88 HB3 -0.37 -0.07 -0.01 -0.04 2.98 2.49 3hckA17 TYR 88 HD2 -0.20 -0.05 -0.09 -0.04 7.15 6.77 3hckA17 TYR 88 HE2 -0.14 -0.04 -0.04 -0.04 6.85 6.59 3hckA17 LYS 89 H -0.09 0.20 -0.52 -0.55 8.42 7.45 3hckA17 LYS 89 HA -0.13 0.16 0.61 -0.75 4.32 4.21 3hckA17 LYS 89 HB2 -0.09 0.03 0.14 -0.04 1.87 1.91 3hckA17 LYS 89 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 3hckA17 LYS 89 HG2 -0.21 -0.04 -0.19 -0.04 1.46 0.98 3hckA17 LYS 89 HG3 -0.28 0.11 -0.05 -0.04 1.46 1.20 3hckA17 LYS 89 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.49 3hckA17 LYS 89 HD3 -0.01 0.11 -0.03 -0.04 1.68 1.71 3hckA17 LYS 89 HE2 0.17 0.14 -0.08 -0.04 2.99 3.18 3hckA17 LYS 89 HE3 -0.03 -0.08 -0.24 -0.04 2.99 2.60 3hckA17 LYS 90 H -0.10 0.18 -0.33 -0.55 8.42 7.61 3hckA17 LYS 90 HA -0.07 0.08 0.57 -0.75 4.32 4.15 3hckA17 LYS 90 HB2 -0.18 0.09 0.15 -0.04 1.87 1.89 3hckA17 LYS 90 HB3 -0.10 -0.08 0.06 -0.04 1.79 1.63 3hckA17 LYS 90 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.37 3hckA17 LYS 90 HG3 -0.03 0.27 0.06 -0.04 1.46 1.73 3hckA17 LYS 90 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3hckA17 LYS 90 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 3hckA17 LYS 90 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3hckA17 LYS 90 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 3hckA17 GLY 91 H -0.16 0.35 -0.31 -0.55 8.43 7.77 3hckA17 GLY 91 HA2 -0.11 0.02 0.27 -0.51 4.01 3.68 3hckA17 GLY 91 HA3 -0.13 0.01 0.35 -0.51 4.01 3.73 3hckA17 ASN 92 H -0.11 0.09 0.08 -0.55 8.53 8.04 3hckA17 ASN 92 HA -0.28 0.20 0.46 -0.75 4.76 4.38 3hckA17 ASN 92 HB2 -0.15 -0.05 -0.33 -0.04 2.88 2.31 3hckA17 ASN 92 HB3 -0.14 -0.02 -0.46 -0.04 2.79 2.13 3hckA17 ASN 92 HD21 -0.07 0.21 -0.26 -0.04 7.03 6.88 3hckA17 ASN 92 HD22 -0.05 0.04 -0.06 -0.04 7.74 7.63 3hckA17 ASP 93 H -0.08 0.06 -0.02 -0.55 8.40 7.81 3hckA17 ASP 93 HA -0.02 0.02 0.27 -0.75 4.63 4.14 3hckA17 ASP 93 HB2 -0.02 -0.00 -0.15 -0.04 2.71 2.49 3hckA17 ASP 93 HB3 0.07 0.16 -0.18 -0.04 2.70 2.71 3hckA17 GLY 94 H -0.06 0.10 -0.36 -0.55 8.43 7.57 3hckA17 GLY 94 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.74 3hckA17 GLY 94 HA3 -0.04 0.17 0.72 -0.51 4.01 4.35 3hckA17 LEU 95 H -0.20 0.36 -0.29 -0.55 8.37 7.70 3hckA17 LEU 95 HA -0.17 0.08 0.32 -0.75 4.35 3.82 3hckA17 LEU 95 HB2 -0.31 -0.02 -0.05 -0.04 1.64 1.22 3hckA17 LEU 95 HB3 -0.21 -0.10 0.09 -0.04 1.64 1.39 3hckA17 LEU 95 HG -0.66 0.12 0.01 -0.04 1.64 1.07 3hckA17 LEU 95 HD13 -0.89 0.03 -0.01 -0.04 0.93 0.01 3hckA17 LEU 95 HD23 -0.68 -0.02 -0.06 -0.04 0.89 0.09 3hckA17 CYS 96 H -0.01 0.09 0.12 -0.55 8.50 8.16 3hckA17 CYS 96 HA -0.01 0.18 0.61 -0.75 4.58 4.61 3hckA17 CYS 96 HB2 0.02 0.03 0.05 -0.04 2.97 3.03 3hckA17 CYS 96 HB3 0.04 0.00 0.07 -0.04 2.97 3.05 3hckA17 GLN 97 H -0.04 0.12 0.03 -0.55 8.47 8.03 3hckA17 GLN 97 HA -0.04 0.11 0.69 -0.75 4.36 4.36 3hckA17 GLN 97 HB2 -0.00 0.00 0.00 -0.04 2.15 2.11 3hckA17 GLN 97 HB3 -0.02 0.09 0.02 -0.04 2.02 2.08 3hckA17 GLN 97 HG2 -0.01 0.22 -0.05 -0.04 2.40 2.52 3hckA17 GLN 97 HG3 0.01 -0.16 -0.47 -0.04 2.39 1.73 3hckA17 GLN 97 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 3hckA17 GLN 97 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.62 3hckA17 LYS 98 H -0.07 0.07 0.06 -0.55 8.42 7.93 3hckA17 LYS 98 HA -0.16 0.05 0.22 -0.75 4.32 3.68 3hckA17 LYS 98 HB2 -0.10 0.19 -0.07 -0.04 1.87 1.84 3hckA17 LYS 98 HB3 -0.09 -0.25 0.06 -0.04 1.79 1.46 3hckA17 LYS 98 HG2 -0.05 -0.13 -0.01 -0.04 1.46 1.23 3hckA17 LYS 98 HG3 -0.05 0.15 -0.40 -0.04 1.46 1.12 3hckA17 LYS 98 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.45 3hckA17 LYS 98 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.48 3hckA17 LYS 98 HE2 -0.04 0.31 -0.07 -0.04 2.99 3.15 3hckA17 LYS 98 HE3 -0.05 0.13 -0.04 -0.04 2.99 3.00 3hckA17 LEU 99 H -0.15 0.63 0.20 -0.55 8.37 8.50 3hckA17 LEU 99 HA -0.05 0.14 0.68 -0.75 4.35 4.37 3hckA17 LEU 99 HB2 -0.29 0.04 -0.28 -0.04 1.64 1.07 3hckA17 LEU 99 HB3 -0.44 -0.04 -0.12 -0.04 1.64 1.00 3hckA17 LEU 99 HG -0.23 0.01 -0.07 -0.04 1.64 1.32 3hckA17 LEU 99 HD13 -1.05 -0.03 -0.09 -0.04 0.93 -0.29 3hckA17 LEU 99 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 3hckA17 SER 100 H 0.08 0.36 0.20 -0.55 8.46 8.55 3hckA17 SER 100 HA 0.01 0.23 1.00 -0.75 4.49 4.97 3hckA17 SER 100 HB2 0.04 -0.03 0.03 -0.04 3.95 3.95 3hckA17 SER 100 HB3 0.03 0.02 0.00 -0.04 3.93 3.93 3hckA17 VAL 101 H 0.15 0.25 0.17 -0.55 8.24 8.25 3hckA17 VAL 101 HA 0.19 0.21 0.91 -0.75 4.13 4.68 3hckA17 VAL 101 HB 0.09 0.08 0.09 -0.04 2.12 2.34 3hckA17 VAL 101 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 3hckA17 VAL 101 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.89 3hckA17 PRO 102 HA -0.67 0.13 0.71 -0.51 4.44 4.10 3hckA17 PRO 102 HB2 0.03 0.09 0.06 -0.04 2.28 2.42 3hckA17 PRO 102 HB3 -0.31 -0.07 0.13 -0.04 2.02 1.72 3hckA17 PRO 102 HG2 0.15 0.05 0.07 -0.04 2.03 2.26 3hckA17 PRO 102 HG3 0.29 -0.03 0.07 -0.04 2.03 2.33 3hckA17 PRO 102 HD2 0.13 0.12 0.22 -0.04 3.68 4.11 3hckA17 PRO 102 HD3 0.25 0.17 0.22 -0.04 3.65 4.25 3hckA17 CYS 103 H -0.19 0.36 0.35 -0.55 8.50 8.48 3hckA17 CYS 103 HA 0.02 0.01 0.31 -0.75 4.58 4.17 3hckA17 CYS 103 HB2 0.02 0.03 0.10 -0.04 2.97 3.08 3hckA17 CYS 103 HB3 0.28 0.03 -0.02 -0.04 2.97 3.21 3hckA17 MET 104 H 0.06 0.11 0.12 -0.55 8.47 8.21 3hckA17 MET 104 HA 0.05 0.19 0.88 -0.75 4.52 4.89 3hckA17 MET 104 HB2 0.03 -0.00 0.06 -0.04 2.15 2.21 3hckA17 MET 104 HB3 0.04 0.07 -0.01 -0.04 2.03 2.09 3hckA17 MET 104 HG2 0.03 0.00 -0.13 -0.04 2.63 2.49 3hckA17 MET 104 HG3 0.05 -0.08 -0.02 -0.04 2.56 2.48 3hckA17 MET 104 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 3hckA17 SER 105 H 0.03 0.11 0.14 -0.55 8.46 8.19 3hckA17 SER 105 HA 0.07 0.12 0.52 -0.75 4.49 4.43 3hckA17 SER 105 HB2 -0.03 -0.02 -0.01 -0.04 3.95 3.86 3hckA17 SER 105 HB3 -0.05 0.04 0.08 -0.04 3.93 3.96 3hckA17 SER 106 H 0.08 0.28 0.19 -0.55 8.46 8.46 3hckA17 SER 106 HA 0.02 0.06 0.54 -0.75 4.49 4.36 3hckA17 SER 106 HB2 0.04 0.13 -0.38 -0.04 3.95 3.70 3hckA17 SER 106 HB3 0.04 -0.00 -0.06 -0.04 3.93 3.87 3hckA17 LYS 107 H 0.01 0.15 0.04 -0.55 8.42 8.06 3hckA17 LYS 107 HA 0.02 0.22 0.56 -0.75 4.32 4.36 3hckA17 LYS 107 HB2 0.00 0.03 0.06 -0.04 1.87 1.91 3hckA17 LYS 107 HB3 0.00 0.06 -0.21 -0.04 1.79 1.60 3hckA17 LYS 107 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 3hckA17 LYS 107 HG3 -0.01 0.02 0.00 -0.04 1.46 1.44 3hckA17 LYS 107 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.58 3hckA17 LYS 107 HD3 -0.01 -0.06 -0.17 -0.04 1.68 1.40 3hckA17 LYS 107 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3hckA17 LYS 107 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91