============================================================================= 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 14.141 7.733 0.830 -99.200 -91.000 TRP6 6 1.020 13.946 10.073 0.871 -99.200 -91.000 PHE 7 1.000 12.578 13.418 6.166 -99.200 -91.000 PHE 8 1.000 16.211 7.542 10.064 -99.200 -91.000 PHE 30 1.000 19.812 5.972 1.130 -99.200 -91.000 TYR 42 0.840 15.747 18.323 3.027 -99.200 -91.000 TYR 49 0.840 37.286 0.068 6.243 -99.200 -91.000 HIS 59 0.900 29.171 13.055 8.015 -99.200 -91.000 TYR 60 0.840 28.460 12.409 0.001 -99.200 -91.000 PHE 70 1.000 14.755 19.495 -2.248 -99.200 -91.000 TYR 71 0.840 22.587 22.468 -6.215 -99.200 -91.000 PHE 78 1.000 19.682 13.928 -8.816 -99.200 -91.000 HIS 87 0.900 21.575 9.710 -11.156 -99.200 -91.000 TYR 88 0.840 23.253 10.406 -5.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hckA4 MET 1 HA 0.01 -0.06 0.14 -0.75 4.52 3.87 3hckA4 MET 1 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 3hckA4 MET 1 HB3 0.01 -0.02 0.17 -0.04 2.03 2.16 3hckA4 MET 1 HG2 0.01 -0.00 0.03 -0.04 2.63 2.63 3hckA4 MET 1 HG3 0.01 -0.00 0.04 -0.04 2.56 2.57 3hckA4 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 3hckA4 GLU 2 H 0.01 0.17 -0.03 -0.55 8.60 8.21 3hckA4 GLU 2 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 3hckA4 GLU 2 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 3hckA4 GLU 2 HB3 0.02 0.20 0.17 -0.04 1.99 2.33 3hckA4 GLU 2 HG2 0.01 0.03 -0.33 -0.04 2.34 2.00 3hckA4 GLU 2 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 3hckA4 THR 3 H 0.05 0.24 0.10 -0.55 8.28 8.12 3hckA4 THR 3 HA 0.01 0.14 0.87 -0.75 4.39 4.65 3hckA4 THR 3 HB 0.03 0.01 0.01 -0.04 4.32 4.33 3hckA4 THR 3 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 3hckA4 GLU 4 H -0.03 0.23 -0.02 -0.55 8.60 8.23 3hckA4 GLU 4 HA 0.12 0.07 0.48 -0.75 4.29 4.21 3hckA4 GLU 4 HB2 0.07 -0.03 -0.17 -0.04 2.09 1.92 3hckA4 GLU 4 HB3 -0.02 -0.09 0.05 -0.04 1.99 1.88 3hckA4 GLU 4 HG2 0.58 -0.08 0.06 -0.04 2.34 2.87 3hckA4 GLU 4 HG3 0.27 0.13 0.38 -0.04 2.34 3.09 3hckA4 GLU 5 H 0.02 0.24 0.03 -0.55 8.60 8.34 3hckA4 GLU 5 HA -0.27 0.23 1.05 -0.75 4.29 4.54 3hckA4 GLU 5 HB2 -0.03 0.02 0.15 -0.04 2.09 2.18 3hckA4 GLU 5 HB3 -0.12 0.09 0.23 -0.04 1.99 2.15 3hckA4 GLU 5 HG2 -0.20 0.07 0.05 -0.04 2.34 2.22 3hckA4 GLU 5 HG3 -0.11 -0.14 -0.24 -0.04 2.34 1.82 3hckA4 TRP 6 H -0.61 0.10 -0.19 -0.55 7.97 6.73 3hckA4 TRP 6 HA -0.15 0.20 0.68 -0.75 4.62 4.60 3hckA4 TRP 6 HB2 0.10 -0.01 0.05 -0.04 3.23 3.34 3hckA4 TRP 6 HB3 0.06 0.03 0.06 -0.04 3.23 3.34 3hckA4 TRP 6 HD1 0.17 0.03 -0.00 -0.04 7.22 7.38 3hckA4 TRP 6 HE1 0.08 0.03 -0.02 -0.04 10.20 10.24 3hckA4 TRP 6 HE3 0.25 0.01 -0.56 -0.04 7.59 7.25 3hckA4 TRP 6 HZ2 -0.01 -0.04 -0.10 -0.04 7.44 7.25 3hckA4 TRP 6 HZ3 0.04 -0.01 -0.13 -0.04 7.13 6.98 3hckA4 TRP 6 HH2 -0.15 -0.07 -0.10 -0.04 7.19 6.83 3hckA4 PHE 7 H -0.41 0.03 -0.14 -0.55 8.34 7.27 3hckA4 PHE 7 HA 0.28 0.21 0.91 -0.75 4.62 5.27 3hckA4 PHE 7 HB2 -0.62 -0.07 -0.03 -0.04 3.15 2.39 3hckA4 PHE 7 HB3 -0.73 -0.02 0.08 -0.04 3.06 2.35 3hckA4 PHE 7 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 3hckA4 PHE 7 HE2 -0.00 -0.06 -0.07 -0.04 7.38 7.21 3hckA4 PHE 7 HZ 0.01 -0.06 -0.09 -0.04 7.32 7.14 3hckA4 PHE 8 H 0.07 0.62 0.40 -0.55 8.34 8.88 3hckA4 PHE 8 HA -0.50 0.14 0.94 -0.75 4.62 4.45 3hckA4 PHE 8 HB2 -0.11 0.13 0.12 -0.04 3.15 3.25 3hckA4 PHE 8 HB3 -0.17 -0.05 0.05 -0.04 3.06 2.85 3hckA4 PHE 8 HD2 -0.12 -0.12 -0.45 -0.04 7.28 6.55 3hckA4 PHE 8 HE2 -0.09 0.19 -0.04 -0.04 7.38 7.39 3hckA4 PHE 8 HZ -0.07 0.04 -0.28 -0.04 7.32 6.96 3hckA4 LYS 9 H -0.27 0.10 0.13 -0.55 8.42 7.82 3hckA4 LYS 9 HA -0.24 0.09 0.39 -0.75 4.32 3.80 3hckA4 LYS 9 HB2 -0.12 0.02 0.09 -0.04 1.87 1.82 3hckA4 LYS 9 HB3 -0.08 -0.05 0.10 -0.04 1.79 1.73 3hckA4 LYS 9 HG2 -0.10 0.03 0.04 -0.04 1.46 1.39 3hckA4 LYS 9 HG3 -0.12 0.02 0.06 -0.04 1.46 1.37 3hckA4 LYS 9 HD2 -0.36 -0.01 -0.04 -0.04 1.69 1.24 3hckA4 LYS 9 HD3 -0.27 0.01 0.06 -0.04 1.68 1.44 3hckA4 LYS 9 HE2 -0.11 -0.00 0.01 -0.04 2.99 2.85 3hckA4 LYS 9 HE3 -0.14 0.01 -0.01 -0.04 2.99 2.81 3hckA4 GLY 10 H -0.04 0.12 0.10 -0.55 8.43 8.07 3hckA4 GLY 10 HA2 -0.01 0.18 0.48 -0.51 4.01 4.15 3hckA4 GLY 10 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 3hckA4 ILE 11 H 0.00 0.62 0.05 -0.55 8.25 8.38 3hckA4 ILE 11 HA -0.00 0.05 0.51 -0.75 4.18 3.98 3hckA4 ILE 11 HB 0.05 0.03 -0.07 -0.04 1.89 1.85 3hckA4 ILE 11 HG12 -0.00 -0.21 0.06 -0.04 1.49 1.29 3hckA4 ILE 11 HG13 0.02 0.01 -0.04 -0.04 1.21 1.16 3hckA4 ILE 11 HG23 -0.03 0.06 -0.23 -0.04 0.93 0.70 3hckA4 ILE 11 HD13 0.01 0.01 -0.20 -0.04 0.88 0.65 3hckA4 SER 12 H -0.02 0.07 0.14 -0.55 8.46 8.11 3hckA4 SER 12 HA -0.03 0.22 0.50 -0.75 4.49 4.42 3hckA4 SER 12 HB2 -0.03 0.02 0.15 -0.04 3.95 4.06 3hckA4 SER 12 HB3 -0.02 0.15 0.14 -0.04 3.93 4.16 3hckA4 ARG 13 H -0.06 0.20 0.16 -0.55 8.46 8.20 3hckA4 ARG 13 HA -0.12 0.20 0.35 -0.75 4.34 4.02 3hckA4 ARG 13 HB2 -0.13 0.05 0.08 -0.04 1.90 1.86 3hckA4 ARG 13 HB3 -0.12 -0.02 0.05 -0.04 1.80 1.67 3hckA4 ARG 13 HG2 -0.47 0.00 0.06 -0.04 1.67 1.22 3hckA4 ARG 13 HG3 -0.45 0.06 -0.03 -0.04 1.67 1.21 3hckA4 ARG 13 HD2 -0.15 -0.05 -0.32 -0.04 3.22 2.66 3hckA4 ARG 13 HD3 -0.33 0.06 -0.09 -0.04 3.22 2.81 3hckA4 LYS 14 H -0.05 0.03 -0.22 -0.55 8.42 7.62 3hckA4 LYS 14 HA -0.04 0.21 0.55 -0.75 4.32 4.29 3hckA4 LYS 14 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 3hckA4 LYS 14 HB3 -0.02 0.08 -0.05 -0.04 1.79 1.76 3hckA4 LYS 14 HG2 -0.04 0.02 -0.06 -0.04 1.46 1.33 3hckA4 LYS 14 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 3hckA4 LYS 14 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.64 3hckA4 LYS 14 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3hckA4 LYS 14 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hckA4 LYS 14 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3hckA4 ASP 15 H -0.03 0.02 -0.26 -0.55 8.40 7.58 3hckA4 ASP 15 HA -0.02 0.15 0.43 -0.75 4.63 4.43 3hckA4 ASP 15 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.70 3hckA4 ASP 15 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.70 3hckA4 ALA 16 H -0.05 0.32 -0.42 -0.55 8.40 7.70 3hckA4 ALA 16 HA -0.09 0.11 0.45 -0.75 4.34 4.06 3hckA4 ALA 16 HB3 -0.05 0.05 -0.07 -0.04 1.41 1.29 3hckA4 GLU 17 H -0.03 0.17 -0.53 -0.55 8.60 7.66 3hckA4 GLU 17 HA 0.05 0.12 0.49 -0.75 4.29 4.20 3hckA4 GLU 17 HB2 -0.00 0.04 0.17 -0.04 2.09 2.26 3hckA4 GLU 17 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 3hckA4 GLU 17 HG2 0.26 -0.02 -0.04 -0.04 2.34 2.51 3hckA4 GLU 17 HG3 -0.01 0.19 0.04 -0.04 2.34 2.51 3hckA4 ARG 18 H -0.02 0.19 -0.46 -0.55 8.46 7.61 3hckA4 ARG 18 HA -0.00 0.14 0.56 -0.75 4.34 4.28 3hckA4 ARG 18 HB2 -0.01 0.04 0.13 -0.04 1.90 2.01 3hckA4 ARG 18 HB3 -0.01 0.01 -0.07 -0.04 1.80 1.69 3hckA4 ARG 18 HG2 -0.00 -0.00 0.00 -0.04 1.67 1.62 3hckA4 ARG 18 HG3 -0.01 0.00 -0.05 -0.04 1.67 1.57 3hckA4 ARG 18 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.12 3hckA4 ARG 18 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3hckA4 GLN 19 H -0.03 0.20 -0.37 -0.55 8.47 7.72 3hckA4 GLN 19 HA -0.03 0.09 0.49 -0.75 4.36 4.15 3hckA4 GLN 19 HB2 -0.11 0.03 0.07 -0.04 2.15 2.10 3hckA4 GLN 19 HB3 -0.11 0.03 -0.04 -0.04 2.02 1.86 3hckA4 GLN 19 HG2 -0.02 -0.05 -0.05 -0.04 2.40 2.23 3hckA4 GLN 19 HG3 -0.04 0.20 0.05 -0.04 2.39 2.55 3hckA4 GLN 19 HE21 0.14 0.02 0.05 -0.04 6.97 7.13 3hckA4 GLN 19 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 3hckA4 LEU 20 H -0.02 0.16 -0.43 -0.55 8.37 7.53 3hckA4 LEU 20 HA -0.02 0.10 0.44 -0.75 4.35 4.12 3hckA4 LEU 20 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 3hckA4 LEU 20 HB3 0.01 -0.03 -0.15 -0.04 1.64 1.43 3hckA4 LEU 20 HG -0.05 0.00 -0.15 -0.04 1.64 1.40 3hckA4 LEU 20 HD13 0.04 0.00 -0.32 -0.04 0.93 0.61 3hckA4 LEU 20 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 3hckA4 LEU 21 H 0.00 0.30 -0.24 -0.55 8.37 7.89 3hckA4 LEU 21 HA 0.02 0.05 0.38 -0.75 4.35 4.04 3hckA4 LEU 21 HB2 0.01 0.19 0.15 -0.04 1.64 1.94 3hckA4 LEU 21 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 3hckA4 LEU 21 HG 0.01 -0.05 -0.10 -0.04 1.64 1.46 3hckA4 LEU 21 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 3hckA4 LEU 21 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 3hckA4 ALA 22 H -0.00 -0.00 -0.83 -0.55 8.40 7.02 3hckA4 ALA 22 HA 0.00 -0.01 0.28 -0.75 4.34 3.86 3hckA4 ALA 22 HB3 -0.00 -0.08 0.03 -0.04 1.41 1.32 3hckA4 PRO 23 HA 0.01 0.23 0.57 -0.51 4.44 4.74 3hckA4 PRO 23 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 3hckA4 PRO 23 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 3hckA4 PRO 23 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 3hckA4 PRO 23 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 3hckA4 PRO 23 HD2 0.00 0.04 0.18 -0.04 3.68 3.87 3hckA4 PRO 23 HD3 0.00 0.13 0.19 -0.04 3.65 3.94 3hckA4 GLY 24 H 0.01 0.07 -0.39 -0.55 8.43 7.57 3hckA4 GLY 24 HA2 0.01 0.11 0.57 -0.51 4.01 4.19 3hckA4 GLY 24 HA3 0.01 -0.06 0.25 -0.51 4.01 3.70 3hckA4 ASN 25 H 0.01 0.42 -0.65 -0.55 8.53 7.76 3hckA4 ASN 25 HA 0.01 0.04 0.71 -0.75 4.76 4.77 3hckA4 ASN 25 HB2 -0.00 0.14 -0.11 -0.04 2.88 2.87 3hckA4 ASN 25 HB3 0.00 -0.02 0.00 -0.04 2.79 2.73 3hckA4 ASN 25 HD21 -0.01 -0.03 -0.24 -0.04 7.03 6.71 3hckA4 ASN 25 HD22 -0.03 -0.12 -0.07 -0.04 7.74 7.48 3hckA4 MET 26 H 0.02 0.15 0.15 -0.55 8.47 8.25 3hckA4 MET 26 HA 0.03 0.26 0.84 -0.75 4.52 4.89 3hckA4 MET 26 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 3hckA4 MET 26 HB3 0.02 0.07 -0.16 -0.04 2.03 1.91 3hckA4 MET 26 HG2 0.02 -0.08 -0.01 -0.04 2.63 2.52 3hckA4 MET 26 HG3 0.02 0.20 -0.20 -0.04 2.56 2.55 3hckA4 MET 26 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 3hckA4 LEU 27 H 0.03 0.12 0.11 -0.55 8.37 8.08 3hckA4 LEU 27 HA 0.05 -0.00 0.29 -0.75 4.35 3.94 3hckA4 LEU 27 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 3hckA4 LEU 27 HB3 0.03 0.05 -0.05 -0.04 1.64 1.62 3hckA4 LEU 27 HG 0.09 0.02 -0.15 -0.04 1.64 1.57 3hckA4 LEU 27 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 3hckA4 LEU 27 HD23 0.08 -0.04 -0.04 -0.04 0.89 0.85 3hckA4 GLY 28 H 0.05 0.25 0.21 -0.55 8.43 8.38 3hckA4 GLY 28 HA2 0.04 0.12 0.44 -0.51 4.01 4.11 3hckA4 GLY 28 HA3 0.05 0.15 0.87 -0.51 4.01 4.57 3hckA4 SER 29 H 0.06 0.61 -0.04 -0.55 8.46 8.54 3hckA4 SER 29 HA 0.13 0.30 0.59 -0.75 4.49 4.75 3hckA4 SER 29 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 3hckA4 SER 29 HB3 0.00 0.00 0.01 -0.04 3.93 3.91 3hckA4 PHE 30 H 0.18 0.36 0.42 -0.55 8.34 8.75 3hckA4 PHE 30 HA 0.01 0.21 1.18 -0.75 4.62 5.27 3hckA4 PHE 30 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.16 3hckA4 PHE 30 HB3 -0.02 0.09 0.00 -0.04 3.06 3.10 3hckA4 PHE 30 HD2 0.03 0.11 -0.13 -0.04 7.28 7.24 3hckA4 PHE 30 HE2 0.02 -0.01 -0.16 -0.04 7.38 7.18 3hckA4 PHE 30 HZ 0.07 -0.05 -0.05 -0.04 7.32 7.25 3hckA4 MET 31 H 0.12 0.74 0.46 -0.55 8.47 9.25 3hckA4 MET 31 HA -0.24 0.15 0.93 -0.75 4.52 4.60 3hckA4 MET 31 HB2 -0.32 0.03 0.06 -0.04 2.15 1.88 3hckA4 MET 31 HB3 -0.28 0.02 -0.14 -0.04 2.03 1.58 3hckA4 MET 31 HG2 -0.06 0.03 -0.08 -0.04 2.63 2.48 3hckA4 MET 31 HG3 0.02 -0.07 0.18 -0.04 2.56 2.65 3hckA4 MET 31 HE3 -0.40 -0.00 -0.07 -0.04 2.10 1.59 3hckA4 ILE 32 H 0.23 0.68 0.44 -0.55 8.25 9.05 3hckA4 ILE 32 HA 0.27 0.17 1.14 -0.75 4.18 5.00 3hckA4 ILE 32 HB 0.80 0.05 0.03 -0.04 1.89 2.73 3hckA4 ILE 32 HG12 0.24 -0.01 -0.06 -0.04 1.49 1.62 3hckA4 ILE 32 HG13 0.40 -0.03 -0.44 -0.04 1.21 1.11 3hckA4 ILE 32 HG23 0.53 -0.03 -0.09 -0.04 0.93 1.29 3hckA4 ILE 32 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.75 3hckA4 ARG 33 H 0.28 0.48 0.33 -0.55 8.46 9.00 3hckA4 ARG 33 HA 0.29 0.19 0.76 -0.75 4.34 4.83 3hckA4 ARG 33 HB2 0.05 0.08 0.15 -0.04 1.90 2.14 3hckA4 ARG 33 HB3 0.08 0.01 -0.06 -0.04 1.80 1.79 3hckA4 ARG 33 HG2 0.09 -0.01 -0.10 -0.04 1.67 1.61 3hckA4 ARG 33 HG3 0.07 -0.02 -0.13 -0.04 1.67 1.55 3hckA4 ARG 33 HD2 0.00 0.23 -0.13 -0.04 3.22 3.29 3hckA4 ARG 33 HD3 -0.01 -0.08 -0.20 -0.04 3.22 2.89 3hckA4 ASP 34 H 0.05 0.21 0.14 -0.55 8.40 8.25 3hckA4 ASP 34 HA -0.51 0.04 0.77 -0.75 4.63 4.18 3hckA4 ASP 34 HB2 -0.37 -0.04 0.07 -0.04 2.71 2.33 3hckA4 ASP 34 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.66 3hckA4 SER 35 H -0.12 0.63 0.34 -0.55 8.46 8.76 3hckA4 SER 35 HA -0.01 0.03 0.28 -0.75 4.49 4.04 3hckA4 SER 35 HB2 0.01 0.10 -0.05 -0.04 3.95 3.97 3hckA4 SER 35 HB3 -0.01 -0.02 -0.27 -0.04 3.93 3.60 3hckA4 GLU 36 H -0.01 -0.05 0.08 -0.55 8.60 8.08 3hckA4 GLU 36 HA -0.01 0.29 0.86 -0.75 4.29 4.68 3hckA4 GLU 36 HB2 -0.01 -0.12 0.12 -0.04 2.09 2.04 3hckA4 GLU 36 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 3hckA4 GLU 36 HG2 -0.02 0.15 -0.28 -0.04 2.34 2.16 3hckA4 GLU 36 HG3 -0.02 -0.03 -0.11 -0.04 2.34 2.14 3hckA4 THR 37 H -0.00 -0.04 0.11 -0.55 8.28 7.80 3hckA4 THR 37 HA -0.00 0.23 0.75 -0.75 4.39 4.62 3hckA4 THR 37 HB 0.00 0.07 0.04 -0.04 4.32 4.39 3hckA4 THR 37 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.19 3hckA4 THR 38 H 0.01 -0.00 0.02 -0.55 8.28 7.75 3hckA4 THR 38 HA 0.01 0.20 0.58 -0.75 4.39 4.43 3hckA4 THR 38 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 3hckA4 THR 38 HG23 0.03 0.05 -0.01 -0.04 1.22 1.24 3hckA4 LYS 39 H 0.01 0.51 -0.14 -0.55 8.42 8.25 3hckA4 LYS 39 HA 0.01 0.01 0.21 -0.75 4.32 3.80 3hckA4 LYS 39 HB2 0.02 0.02 0.07 -0.04 1.87 1.93 3hckA4 LYS 39 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 3hckA4 LYS 39 HG2 0.00 0.02 -0.23 -0.04 1.46 1.21 3hckA4 LYS 39 HG3 0.01 0.12 -0.03 -0.04 1.46 1.51 3hckA4 LYS 39 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 3hckA4 LYS 39 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 3hckA4 LYS 39 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 3hckA4 LYS 39 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3hckA4 GLY 40 H 0.03 0.14 0.16 -0.55 8.43 8.21 3hckA4 GLY 40 HA2 0.09 -0.01 0.35 -0.51 4.01 3.93 3hckA4 GLY 40 HA3 0.06 0.19 0.76 -0.51 4.01 4.51 3hckA4 SER 41 H 0.05 0.28 -0.04 -0.55 8.46 8.21 3hckA4 SER 41 HA 0.20 0.24 1.07 -0.75 4.49 5.25 3hckA4 SER 41 HB2 0.06 0.10 0.09 -0.04 3.95 4.15 3hckA4 SER 41 HB3 0.09 0.03 0.09 -0.04 3.93 4.10 3hckA4 TYR 42 H 0.33 0.46 0.33 -0.55 8.29 8.86 3hckA4 TYR 42 HA 0.12 0.10 1.06 -0.75 4.56 5.09 3hckA4 TYR 42 HB2 0.18 0.13 0.16 -0.04 3.06 3.48 3hckA4 TYR 42 HB3 0.12 -0.00 -0.02 -0.04 2.98 3.04 3hckA4 TYR 42 HD2 0.18 0.02 -0.20 -0.04 7.15 7.11 3hckA4 TYR 42 HE2 0.04 0.01 -0.13 -0.04 6.85 6.74 3hckA4 SER 43 H 0.19 0.81 0.31 -0.55 8.46 9.23 3hckA4 SER 43 HA 0.15 0.12 0.99 -0.75 4.49 4.99 3hckA4 SER 43 HB2 0.07 0.01 -0.05 -0.04 3.95 3.93 3hckA4 SER 43 HB3 0.08 0.08 -0.03 -0.04 3.93 4.01 3hckA4 LEU 44 H 0.18 0.58 0.20 -0.55 8.37 8.79 3hckA4 LEU 44 HA 0.20 0.20 1.06 -0.75 4.35 5.05 3hckA4 LEU 44 HB2 0.14 -0.05 -0.04 -0.04 1.64 1.65 3hckA4 LEU 44 HB3 0.16 -0.04 -0.00 -0.04 1.64 1.71 3hckA4 LEU 44 HG 0.16 -0.02 -0.29 -0.04 1.64 1.45 3hckA4 LEU 44 HD13 0.23 0.02 -0.02 -0.04 0.93 1.12 3hckA4 LEU 44 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.48 3hckA4 SER 45 H 0.18 0.77 0.42 -0.55 8.46 9.28 3hckA4 SER 45 HA 0.21 0.19 1.15 -0.75 4.49 5.29 3hckA4 SER 45 HB2 0.11 -0.03 0.05 -0.04 3.95 4.03 3hckA4 SER 45 HB3 0.26 0.07 -0.02 -0.04 3.93 4.20 3hckA4 VAL 46 H 0.10 0.52 0.27 -0.55 8.24 8.58 3hckA4 VAL 46 HA 0.12 0.26 1.10 -0.75 4.13 4.85 3hckA4 VAL 46 HB 0.19 -0.10 -0.02 -0.04 2.12 2.16 3hckA4 VAL 46 HG13 0.07 0.10 -0.03 -0.04 0.97 1.06 3hckA4 VAL 46 HG23 0.07 0.01 -0.32 -0.04 0.95 0.67 3hckA4 ARG 47 H 0.07 0.51 0.24 -0.55 8.46 8.73 3hckA4 ARG 47 HA 0.01 0.14 0.93 -0.75 4.34 4.66 3hckA4 ARG 47 HB2 0.03 0.09 0.02 -0.04 1.90 1.99 3hckA4 ARG 47 HB3 0.05 -0.22 0.11 -0.04 1.80 1.70 3hckA4 ARG 47 HG2 0.06 -0.16 -0.17 -0.04 1.67 1.36 3hckA4 ARG 47 HG3 0.03 0.19 0.12 -0.04 1.67 1.97 3hckA4 ARG 47 HD2 0.03 0.04 -0.37 -0.04 3.22 2.88 3hckA4 ARG 47 HD3 0.03 0.02 -0.38 -0.04 3.22 2.85 3hckA4 ASP 48 H 0.01 0.83 0.41 -0.55 8.40 9.10 3hckA4 ASP 48 HA 0.06 0.11 0.76 -0.75 4.63 4.81 3hckA4 ASP 48 HB2 0.02 0.01 -0.22 -0.04 2.71 2.48 3hckA4 ASP 48 HB3 -0.02 -0.05 -0.16 -0.04 2.70 2.43 3hckA4 TYR 49 H 0.14 0.21 0.21 -0.55 8.29 8.29 3hckA4 TYR 49 HA -0.01 0.35 1.11 -0.75 4.56 5.26 3hckA4 TYR 49 HB2 -0.00 -0.03 -0.10 -0.04 3.06 2.88 3hckA4 TYR 49 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.92 3hckA4 TYR 49 HD2 -0.00 -0.04 -0.26 -0.04 7.15 6.81 3hckA4 TYR 49 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 3hckA4 ASP 50 H -0.64 0.55 0.36 -0.55 8.40 8.13 3hckA4 ASP 50 HA 0.05 0.30 0.99 -0.75 4.63 5.21 3hckA4 ASP 50 HB2 -0.15 -0.04 0.13 -0.04 2.71 2.61 3hckA4 ASP 50 HB3 -0.07 -0.30 0.08 -0.04 2.70 2.38 3hckA4 PRO 51 HA 0.15 0.16 0.45 -0.51 4.44 4.69 3hckA4 PRO 51 HB2 0.04 0.05 0.04 -0.04 2.28 2.38 3hckA4 PRO 51 HB3 0.08 0.04 0.08 -0.04 2.02 2.19 3hckA4 PRO 51 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 3hckA4 PRO 51 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 3hckA4 PRO 51 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 3hckA4 PRO 51 HD3 0.08 0.21 0.21 -0.04 3.65 4.11 3hckA4 ARG 52 H -0.03 -0.12 -0.43 -0.55 8.46 7.34 3hckA4 ARG 52 HA -0.01 0.26 0.84 -0.75 4.34 4.68 3hckA4 ARG 52 HB2 -0.03 -0.12 0.09 -0.04 1.90 1.80 3hckA4 ARG 52 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.74 3hckA4 ARG 52 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 3hckA4 ARG 52 HG3 -0.00 0.08 -0.09 -0.04 1.67 1.63 3hckA4 ARG 52 HD2 0.01 -0.10 -0.15 -0.04 3.22 2.93 3hckA4 ARG 52 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 3hckA4 GLN 53 H -0.08 -0.08 -0.01 -0.55 8.47 7.74 3hckA4 GLN 53 HA -0.07 0.18 0.63 -0.75 4.36 4.35 3hckA4 GLN 53 HB2 -0.12 -0.09 0.07 -0.04 2.15 1.97 3hckA4 GLN 53 HB3 -0.10 0.08 -0.08 -0.04 2.02 1.87 3hckA4 GLN 53 HG2 -0.05 0.03 -0.10 -0.04 2.40 2.24 3hckA4 GLN 53 HG3 -0.05 -0.04 -0.01 -0.04 2.39 2.24 3hckA4 GLN 53 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 3hckA4 GLN 53 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 3hckA4 GLY 54 H -0.31 -0.06 0.11 -0.55 8.43 7.63 3hckA4 GLY 54 HA2 -1.07 0.20 0.34 -0.51 4.01 2.98 3hckA4 GLY 54 HA3 -0.39 0.19 0.91 -0.51 4.01 4.21 3hckA4 ASP 55 H -0.26 0.19 0.14 -0.55 8.40 7.92 3hckA4 ASP 55 HA -0.09 0.05 0.59 -0.75 4.63 4.43 3hckA4 ASP 55 HB2 -0.03 -0.01 0.19 -0.04 2.71 2.83 3hckA4 ASP 55 HB3 0.03 0.09 0.06 -0.04 2.70 2.83 3hckA4 THR 56 H -0.06 0.73 0.60 -0.55 8.28 9.00 3hckA4 THR 56 HA -0.06 0.16 0.84 -0.75 4.39 4.58 3hckA4 THR 56 HB -0.08 -0.04 0.02 -0.04 4.32 4.18 3hckA4 THR 56 HG23 -0.15 0.01 -0.47 -0.04 1.22 0.56 3hckA4 VAL 57 H -0.09 0.21 0.14 -0.55 8.24 7.95 3hckA4 VAL 57 HA -0.09 0.12 1.07 -0.75 4.13 4.48 3hckA4 VAL 57 HB 0.04 -0.05 0.08 -0.04 2.12 2.14 3hckA4 VAL 57 HG13 0.04 0.05 -0.13 -0.04 0.97 0.89 3hckA4 VAL 57 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 3hckA4 LYS 58 H -0.18 0.50 0.27 -0.55 8.42 8.45 3hckA4 LYS 58 HA -0.50 0.13 0.76 -0.75 4.32 3.95 3hckA4 LYS 58 HB2 -0.10 0.01 0.03 -0.04 1.87 1.76 3hckA4 LYS 58 HB3 -0.61 -0.01 0.02 -0.04 1.79 1.14 3hckA4 LYS 58 HG2 -0.14 -0.06 -0.21 -0.04 1.46 1.01 3hckA4 LYS 58 HG3 -0.07 -0.01 -0.08 -0.04 1.46 1.27 3hckA4 LYS 58 HD2 -0.26 0.03 0.01 -0.04 1.69 1.43 3hckA4 LYS 58 HD3 -0.13 -0.01 -0.10 -0.04 1.68 1.40 3hckA4 LYS 58 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 3hckA4 LYS 58 HE3 -0.18 0.02 -0.02 -0.04 2.99 2.77 3hckA4 HIS 59 H -0.46 0.19 0.13 -0.55 8.41 7.73 3hckA4 HIS 59 HA -0.03 0.27 1.09 -0.75 4.63 5.21 3hckA4 HIS 59 HB2 -0.07 -0.06 0.12 -0.04 3.26 3.20 3hckA4 HIS 59 HB3 -0.02 0.05 0.02 -0.04 3.20 3.21 3hckA4 HIS 59 HD2 -0.01 0.01 -0.11 -0.04 6.97 6.81 3hckA4 HIS 59 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.61 3hckA4 TYR 60 H 0.29 0.49 0.23 -0.55 8.29 8.75 3hckA4 TYR 60 HA 0.03 0.14 0.88 -0.75 4.56 4.86 3hckA4 TYR 60 HB2 0.00 -0.05 0.01 -0.04 3.06 2.98 3hckA4 TYR 60 HB3 0.00 0.06 0.09 -0.04 2.98 3.10 3hckA4 TYR 60 HD2 -0.02 0.06 -0.12 -0.04 7.15 7.03 3hckA4 TYR 60 HE2 -0.06 0.03 -0.10 -0.04 6.85 6.68 3hckA4 LYS 61 H 0.13 0.16 0.25 -0.55 8.42 8.41 3hckA4 LYS 61 HA 0.10 0.20 0.99 -0.75 4.32 4.86 3hckA4 LYS 61 HB2 0.04 0.02 0.11 -0.04 1.87 2.01 3hckA4 LYS 61 HB3 0.05 0.00 0.07 -0.04 1.79 1.88 3hckA4 LYS 61 HG2 0.05 -0.01 0.14 -0.04 1.46 1.60 3hckA4 LYS 61 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 3hckA4 LYS 61 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 3hckA4 LYS 61 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3hckA4 LYS 61 HE2 0.04 0.00 0.05 -0.04 2.99 3.04 3hckA4 LYS 61 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 3hckA4 ILE 62 H 0.11 0.59 0.18 -0.55 8.25 8.57 3hckA4 ILE 62 HA -0.01 0.28 0.92 -0.75 4.18 4.61 3hckA4 ILE 62 HB 0.24 -0.10 -0.07 -0.04 1.89 1.92 3hckA4 ILE 62 HG12 0.06 0.01 -0.23 -0.04 1.49 1.29 3hckA4 ILE 62 HG13 0.11 0.00 -0.77 -0.04 1.21 0.51 3hckA4 ILE 62 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.86 3hckA4 ILE 62 HD13 0.15 -0.02 -0.25 -0.04 0.88 0.73 3hckA4 ARG 63 H -0.38 0.48 0.21 -0.55 8.46 8.21 3hckA4 ARG 63 HA -0.04 0.12 0.88 -0.75 4.34 4.54 3hckA4 ARG 63 HB2 -0.78 0.05 0.10 -0.04 1.90 1.24 3hckA4 ARG 63 HB3 -0.07 0.08 -0.02 -0.04 1.80 1.74 3hckA4 ARG 63 HG2 -0.05 -0.06 -0.07 -0.04 1.67 1.44 3hckA4 ARG 63 HG3 -0.05 0.01 -0.00 -0.04 1.67 1.59 3hckA4 ARG 63 HD2 0.06 0.05 0.04 -0.04 3.22 3.33 3hckA4 ARG 63 HD3 0.02 0.00 0.09 -0.04 3.22 3.30 3hckA4 THR 64 H -0.01 0.16 0.24 -0.55 8.28 8.12 3hckA4 THR 64 HA -0.11 0.21 1.07 -0.75 4.39 4.81 3hckA4 THR 64 HB -0.56 0.16 0.17 -0.04 4.32 4.06 3hckA4 THR 64 HG23 -0.25 -0.01 -0.00 -0.04 1.22 0.92 3hckA4 LEU 65 H -0.07 0.28 0.11 -0.55 8.37 8.15 3hckA4 LEU 65 HA 0.02 0.20 0.77 -0.75 4.35 4.59 3hckA4 LEU 65 HB2 -0.05 -0.11 -0.11 -0.04 1.64 1.33 3hckA4 LEU 65 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.47 3hckA4 LEU 65 HG 0.09 0.00 -0.26 -0.04 1.64 1.43 3hckA4 LEU 65 HD13 -0.10 -0.04 -0.12 -0.04 0.93 0.62 3hckA4 LEU 65 HD23 -0.46 0.03 -0.14 -0.04 0.89 0.28 3hckA4 ASP 66 H -0.02 0.14 0.09 -0.55 8.40 8.06 3hckA4 ASP 66 HA -0.02 0.11 0.33 -0.75 4.63 4.29 3hckA4 ASP 66 HB2 -0.02 -0.07 0.12 -0.04 2.71 2.70 3hckA4 ASP 66 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.67 3hckA4 ASN 67 H -0.03 0.03 -0.29 -0.55 8.53 7.69 3hckA4 ASN 67 HA -0.02 0.29 0.89 -0.75 4.76 5.15 3hckA4 ASN 67 HB2 -0.02 -0.07 0.06 -0.04 2.88 2.80 3hckA4 ASN 67 HB3 -0.02 0.01 0.17 -0.04 2.79 2.91 3hckA4 ASN 67 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 3hckA4 ASN 67 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 3hckA4 GLY 68 H -0.04 0.36 -0.28 -0.55 8.43 7.92 3hckA4 GLY 68 HA2 -0.02 0.13 0.47 -0.51 4.01 4.08 3hckA4 GLY 68 HA3 -0.03 -0.10 0.28 -0.51 4.01 3.65 3hckA4 GLY 69 H -0.00 0.03 -0.02 -0.55 8.43 7.90 3hckA4 GLY 69 HA2 -0.06 0.21 0.80 -0.51 4.01 4.45 3hckA4 GLY 69 HA3 0.17 0.07 0.59 -0.51 4.01 4.33 3hckA4 PHE 70 H 0.40 0.57 0.19 -0.55 8.34 8.94 3hckA4 PHE 70 HA 0.10 0.30 0.96 -0.75 4.62 5.22 3hckA4 PHE 70 HB2 -0.05 -0.10 -0.08 -0.04 3.15 2.87 3hckA4 PHE 70 HB3 -0.08 0.05 -0.15 -0.04 3.06 2.84 3hckA4 PHE 70 HD2 -0.13 -0.01 -0.23 -0.04 7.28 6.87 3hckA4 PHE 70 HE2 -0.17 0.06 -0.05 -0.04 7.38 7.18 3hckA4 PHE 70 HZ -0.07 0.02 -0.04 -0.04 7.32 7.18 3hckA4 TYR 71 H 0.10 0.92 0.32 -0.55 8.29 9.09 3hckA4 TYR 71 HA 0.27 0.13 0.97 -0.75 4.56 5.18 3hckA4 TYR 71 HB2 0.07 0.08 -0.03 -0.04 3.06 3.14 3hckA4 TYR 71 HB3 0.06 -0.12 -0.14 -0.04 2.98 2.73 3hckA4 TYR 71 HD2 0.03 -0.03 -0.39 -0.04 7.15 6.72 3hckA4 TYR 71 HE2 0.02 0.06 -0.37 -0.04 6.85 6.51 3hckA4 ILE 72 H 0.27 0.09 0.22 -0.55 8.25 8.28 3hckA4 ILE 72 HA -0.04 0.29 1.07 -0.75 4.18 4.74 3hckA4 ILE 72 HB 0.18 -0.02 0.15 -0.04 1.89 2.16 3hckA4 ILE 72 HG12 0.06 0.22 -0.05 -0.04 1.49 1.68 3hckA4 ILE 72 HG13 0.07 -0.15 -0.31 -0.04 1.21 0.77 3hckA4 ILE 72 HG23 0.08 -0.00 -0.02 -0.04 0.93 0.95 3hckA4 ILE 72 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 3hckA4 SER 73 H 0.22 0.05 0.22 -0.55 8.46 8.41 3hckA4 SER 73 HA 0.16 0.32 0.99 -0.75 4.49 5.20 3hckA4 SER 73 HB2 0.12 0.06 0.01 -0.04 3.95 4.11 3hckA4 SER 73 HB3 0.14 -0.01 0.14 -0.04 3.93 4.15 3hckA4 PRO 74 HA 0.03 0.08 0.38 -0.51 4.44 4.42 3hckA4 PRO 74 HB2 0.02 0.04 0.20 -0.04 2.28 2.51 3hckA4 PRO 74 HB3 0.06 0.02 0.06 -0.04 2.02 2.11 3hckA4 PRO 74 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 3hckA4 PRO 74 HG3 0.09 0.05 0.06 -0.04 2.03 2.20 3hckA4 PRO 74 HD2 0.09 0.11 0.11 -0.04 3.68 3.95 3hckA4 PRO 74 HD3 0.14 0.21 0.21 -0.04 3.65 4.17 3hckA4 ARG 75 H 0.03 0.53 -0.25 -0.55 8.46 8.21 3hckA4 ARG 75 HA -0.03 0.21 0.86 -0.75 4.34 4.64 3hckA4 ARG 75 HB2 0.01 -0.06 0.03 -0.04 1.90 1.84 3hckA4 ARG 75 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 3hckA4 ARG 75 HG2 0.04 -0.15 -0.84 -0.04 1.67 0.68 3hckA4 ARG 75 HG3 0.04 0.01 -0.16 -0.04 1.67 1.52 3hckA4 ARG 75 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3hckA4 ARG 75 HD3 0.01 0.20 -0.00 -0.04 3.22 3.38 3hckA4 SER 76 H -0.06 0.19 0.11 -0.55 8.46 8.15 3hckA4 SER 76 HA -0.21 0.18 1.02 -0.75 4.49 4.72 3hckA4 SER 76 HB2 -0.24 -0.02 0.13 -0.04 3.95 3.78 3hckA4 SER 76 HB3 -0.54 0.06 0.04 -0.04 3.93 3.45 3hckA4 THR 77 H -0.25 0.14 0.08 -0.55 8.28 7.70 3hckA4 THR 77 HA -0.02 0.11 0.76 -0.75 4.39 4.48 3hckA4 THR 77 HB 0.03 -0.03 -0.06 -0.04 4.32 4.23 3hckA4 THR 77 HG23 -0.19 -0.00 -0.15 -0.04 1.22 0.84 3hckA4 PHE 78 H 0.29 0.41 0.17 -0.55 8.34 8.65 3hckA4 PHE 78 HA -0.04 0.19 0.91 -0.75 4.62 4.93 3hckA4 PHE 78 HB2 -0.01 0.10 0.09 -0.04 3.15 3.29 3hckA4 PHE 78 HB3 -0.07 -0.09 0.10 -0.04 3.06 2.96 3hckA4 PHE 78 HD2 -0.10 0.01 -0.00 -0.04 7.28 7.15 3hckA4 PHE 78 HE2 -0.41 -0.02 0.09 -0.04 7.38 7.00 3hckA4 PHE 78 HZ -0.85 0.06 0.05 -0.04 7.32 6.54 3hckA4 SER 79 H 0.11 0.17 0.17 -0.55 8.46 8.36 3hckA4 SER 79 HA 0.11 0.12 0.55 -0.75 4.49 4.52 3hckA4 SER 79 HB2 0.06 -0.03 0.10 -0.04 3.95 4.03 3hckA4 SER 79 HB3 0.06 0.07 0.01 -0.04 3.93 4.04 3hckA4 THR 80 H 0.12 0.09 0.08 -0.55 8.28 8.02 3hckA4 THR 80 HA 0.04 0.29 0.84 -0.75 4.39 4.81 3hckA4 THR 80 HB 0.02 0.01 0.12 -0.04 4.32 4.43 3hckA4 THR 80 HG23 0.06 0.05 -0.22 -0.04 1.22 1.06 3hckA4 LEU 81 H -0.20 0.29 0.15 -0.55 8.37 8.05 3hckA4 LEU 81 HA -0.35 0.16 0.53 -0.75 4.35 3.94 3hckA4 LEU 81 HB2 -0.17 0.04 0.06 -0.04 1.64 1.52 3hckA4 LEU 81 HB3 -0.48 0.05 0.01 -0.04 1.64 1.19 3hckA4 LEU 81 HG -0.98 -0.03 -0.08 -0.04 1.64 0.51 3hckA4 LEU 81 HD13 -0.86 0.03 -0.06 -0.04 0.93 -0.00 3hckA4 LEU 81 HD23 -0.39 0.02 -0.10 -0.04 0.89 0.38 3hckA4 GLN 82 H -0.07 0.09 -0.12 -0.55 8.47 7.82 3hckA4 GLN 82 HA -0.21 0.16 0.45 -0.75 4.36 4.00 3hckA4 GLN 82 HB2 0.18 0.04 0.07 -0.04 2.15 2.40 3hckA4 GLN 82 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 3hckA4 GLN 82 HG2 0.11 0.06 -0.02 -0.04 2.40 2.50 3hckA4 GLN 82 HG3 0.04 0.01 -0.06 -0.04 2.39 2.34 3hckA4 GLN 82 HE21 0.19 0.03 -0.01 -0.04 6.97 7.14 3hckA4 GLN 82 HE22 0.38 0.03 -0.02 -0.04 7.69 8.05 3hckA4 GLU 83 H -0.08 0.07 -0.38 -0.55 8.60 7.66 3hckA4 GLU 83 HA -0.03 0.20 0.61 -0.75 4.29 4.32 3hckA4 GLU 83 HB2 0.08 -0.01 0.09 -0.04 2.09 2.21 3hckA4 GLU 83 HB3 0.09 0.09 0.07 -0.04 1.99 2.20 3hckA4 GLU 83 HG2 0.01 -0.11 -0.08 -0.04 2.34 2.12 3hckA4 GLU 83 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 3hckA4 LEU 84 H -0.32 0.12 -0.29 -0.55 8.37 7.33 3hckA4 LEU 84 HA -1.31 0.16 0.56 -0.75 4.35 3.01 3hckA4 LEU 84 HB2 -1.47 0.03 0.09 -0.04 1.64 0.25 3hckA4 LEU 84 HB3 -0.58 -0.03 0.18 -0.04 1.64 1.17 3hckA4 LEU 84 HG -1.26 0.02 0.02 -0.04 1.64 0.38 3hckA4 LEU 84 HD13 -0.35 0.01 -0.06 -0.04 0.93 0.50 3hckA4 LEU 84 HD23 -0.21 -0.00 -0.30 -0.04 0.89 0.34 3hckA4 VAL 85 H -0.45 0.39 -0.19 -0.55 8.24 7.44 3hckA4 VAL 85 HA -0.32 0.10 0.46 -0.75 4.13 3.61 3hckA4 VAL 85 HB -0.64 0.04 0.12 -0.04 2.12 1.60 3hckA4 VAL 85 HG13 -0.43 0.00 -0.11 -0.04 0.97 0.39 3hckA4 VAL 85 HG23 -0.87 -0.03 -0.05 -0.04 0.95 -0.04 3hckA4 ASP 86 H -0.21 0.21 -0.37 -0.55 8.40 7.48 3hckA4 ASP 86 HA -0.10 0.11 0.41 -0.75 4.63 4.30 3hckA4 ASP 86 HB2 -0.06 0.01 0.17 -0.04 2.71 2.78 3hckA4 ASP 86 HB3 -0.04 0.00 -0.03 -0.04 2.70 2.59 3hckA4 HIS 87 H -0.13 0.21 -0.50 -0.55 8.41 7.45 3hckA4 HIS 87 HA -0.08 0.04 0.46 -0.75 4.63 4.30 3hckA4 HIS 87 HB2 0.03 0.07 0.16 -0.04 3.26 3.48 3hckA4 HIS 87 HB3 -0.41 0.09 0.17 -0.04 3.20 3.01 3hckA4 HIS 87 HD2 -0.28 0.13 -0.26 -0.04 6.97 6.52 3hckA4 HIS 87 HE1 -0.04 -0.04 -0.00 -0.04 7.75 7.63 3hckA4 TYR 88 H -0.20 0.32 -0.28 -0.55 8.29 7.58 3hckA4 TYR 88 HA -0.07 0.43 0.47 -0.75 4.56 4.64 3hckA4 TYR 88 HB2 -0.34 0.07 0.11 -0.04 3.06 2.85 3hckA4 TYR 88 HB3 -0.28 -0.09 0.00 -0.04 2.98 2.58 3hckA4 TYR 88 HD2 -0.22 0.09 -0.00 -0.04 7.15 6.98 3hckA4 TYR 88 HE2 -0.19 0.01 -0.02 -0.04 6.85 6.62 3hckA4 LYS 89 H -0.10 0.14 -0.67 -0.55 8.42 7.24 3hckA4 LYS 89 HA -0.09 0.08 0.57 -0.75 4.32 4.13 3hckA4 LYS 89 HB2 -0.08 0.03 0.17 -0.04 1.87 1.95 3hckA4 LYS 89 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 3hckA4 LYS 89 HG2 -0.22 -0.08 -0.10 -0.04 1.46 1.02 3hckA4 LYS 89 HG3 -0.15 -0.01 -0.10 -0.04 1.46 1.16 3hckA4 LYS 89 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 3hckA4 LYS 89 HD3 0.00 -0.00 -0.17 -0.04 1.68 1.46 3hckA4 LYS 89 HE2 0.03 -0.07 -0.11 -0.04 2.99 2.80 3hckA4 LYS 89 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 3hckA4 LYS 90 H -0.10 0.27 -0.28 -0.55 8.42 7.76 3hckA4 LYS 90 HA -0.06 0.09 0.61 -0.75 4.32 4.21 3hckA4 LYS 90 HB2 -0.17 0.12 0.16 -0.04 1.87 1.93 3hckA4 LYS 90 HB3 -0.11 -0.08 0.05 -0.04 1.79 1.61 3hckA4 LYS 90 HG2 -0.05 -0.01 0.00 -0.04 1.46 1.37 3hckA4 LYS 90 HG3 -0.07 0.12 0.04 -0.04 1.46 1.51 3hckA4 LYS 90 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 3hckA4 LYS 90 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.57 3hckA4 LYS 90 HE2 -0.03 0.01 0.00 -0.04 2.99 2.94 3hckA4 LYS 90 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 3hckA4 GLY 91 H -0.08 0.34 -0.29 -0.55 8.43 7.85 3hckA4 GLY 91 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 3hckA4 GLY 91 HA3 -0.05 0.00 0.28 -0.51 4.01 3.73 3hckA4 ASN 92 H 0.01 0.10 0.03 -0.55 8.53 8.12 3hckA4 ASN 92 HA 0.04 0.14 0.15 -0.75 4.76 4.33 3hckA4 ASN 92 HB2 0.02 0.09 -0.44 -0.04 2.88 2.50 3hckA4 ASN 92 HB3 -0.01 -0.08 -0.57 -0.04 2.79 2.09 3hckA4 ASN 92 HD21 0.03 0.14 -0.20 -0.04 7.03 6.97 3hckA4 ASN 92 HD22 0.02 0.02 -0.05 -0.04 7.74 7.69 3hckA4 ASP 93 H 0.06 0.04 -0.26 -0.55 8.40 7.69 3hckA4 ASP 93 HA 0.10 -0.01 0.23 -0.75 4.63 4.19 3hckA4 ASP 93 HB2 0.07 0.03 -0.19 -0.04 2.71 2.58 3hckA4 ASP 93 HB3 0.35 0.15 -0.04 -0.04 2.70 3.12 3hckA4 GLY 94 H 0.08 0.11 -0.30 -0.55 8.43 7.78 3hckA4 GLY 94 HA2 0.08 -0.03 0.29 -0.51 4.01 3.84 3hckA4 GLY 94 HA3 0.14 0.17 0.80 -0.51 4.01 4.61 3hckA4 LEU 95 H 0.02 0.44 -0.36 -0.55 8.37 7.93 3hckA4 LEU 95 HA -0.11 0.06 0.32 -0.75 4.35 3.86 3hckA4 LEU 95 HB2 -0.16 0.01 -0.07 -0.04 1.64 1.39 3hckA4 LEU 95 HB3 -0.23 -0.11 0.12 -0.04 1.64 1.39 3hckA4 LEU 95 HG -0.65 0.19 0.02 -0.04 1.64 1.15 3hckA4 LEU 95 HD13 -0.91 0.01 -0.03 -0.04 0.93 -0.04 3hckA4 LEU 95 HD23 -1.07 -0.03 -0.07 -0.04 0.89 -0.33 3hckA4 CYS 96 H 0.03 0.10 0.13 -0.55 8.50 8.22 3hckA4 CYS 96 HA 0.04 0.16 0.58 -0.75 4.58 4.61 3hckA4 CYS 96 HB2 0.04 0.02 0.07 -0.04 2.97 3.05 3hckA4 CYS 96 HB3 0.06 -0.00 0.08 -0.04 2.97 3.07 3hckA4 GLN 97 H -0.01 0.15 0.07 -0.55 8.47 8.14 3hckA4 GLN 97 HA 0.00 0.12 0.70 -0.75 4.36 4.43 3hckA4 GLN 97 HB2 0.01 0.05 0.02 -0.04 2.15 2.19 3hckA4 GLN 97 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 3hckA4 GLN 97 HG2 0.02 0.20 -0.10 -0.04 2.40 2.47 3hckA4 GLN 97 HG3 0.02 -0.19 -0.54 -0.04 2.39 1.64 3hckA4 GLN 97 HE21 0.04 -0.01 0.03 -0.04 6.97 6.98 3hckA4 GLN 97 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 3hckA4 LYS 98 H -0.01 0.07 0.09 -0.55 8.42 8.02 3hckA4 LYS 98 HA -0.03 0.06 0.25 -0.75 4.32 3.85 3hckA4 LYS 98 HB2 -0.02 0.21 -0.05 -0.04 1.87 1.96 3hckA4 LYS 98 HB3 -0.01 -0.19 0.08 -0.04 1.79 1.63 3hckA4 LYS 98 HG2 -0.01 -0.14 -0.03 -0.04 1.46 1.25 3hckA4 LYS 98 HG3 -0.01 0.13 -0.42 -0.04 1.46 1.11 3hckA4 LYS 98 HD2 -0.01 0.09 -0.08 -0.04 1.69 1.65 3hckA4 LYS 98 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.62 3hckA4 LYS 98 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 3hckA4 LYS 98 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 3hckA4 LEU 99 H -0.07 0.47 0.16 -0.55 8.37 8.38 3hckA4 LEU 99 HA -0.04 0.15 0.74 -0.75 4.35 4.44 3hckA4 LEU 99 HB2 -0.21 0.03 -0.13 -0.04 1.64 1.30 3hckA4 LEU 99 HB3 -0.26 -0.02 -0.15 -0.04 1.64 1.17 3hckA4 LEU 99 HG -0.29 0.02 -0.10 -0.04 1.64 1.22 3hckA4 LEU 99 HD13 -1.27 -0.02 -0.09 -0.04 0.93 -0.48 3hckA4 LEU 99 HD23 -0.14 0.05 -0.06 -0.04 0.89 0.70 3hckA4 SER 100 H 0.07 0.38 0.18 -0.55 8.46 8.54 3hckA4 SER 100 HA 0.03 0.16 0.70 -0.75 4.49 4.63 3hckA4 SER 100 HB2 0.04 -0.01 0.02 -0.04 3.95 3.96 3hckA4 SER 100 HB3 0.04 0.01 0.09 -0.04 3.93 4.02 3hckA4 VAL 101 H 0.13 0.17 -0.00 -0.55 8.24 7.99 3hckA4 VAL 101 HA 0.16 0.23 0.84 -0.75 4.13 4.60 3hckA4 VAL 101 HB 0.08 0.10 0.03 -0.04 2.12 2.30 3hckA4 VAL 101 HG13 0.06 0.04 -0.11 -0.04 0.97 0.93 3hckA4 VAL 101 HG23 0.06 -0.02 -0.04 -0.04 0.95 0.92 3hckA4 PRO 102 HA -0.53 0.09 0.63 -0.51 4.44 4.11 3hckA4 PRO 102 HB2 0.07 0.09 -0.14 -0.04 2.28 2.26 3hckA4 PRO 102 HB3 0.30 -0.04 0.05 -0.04 2.02 2.29 3hckA4 PRO 102 HG2 0.14 0.02 0.00 -0.04 2.03 2.15 3hckA4 PRO 102 HG3 0.27 0.02 0.03 -0.04 2.03 2.32 3hckA4 PRO 102 HD2 0.12 0.10 0.17 -0.04 3.68 4.04 3hckA4 PRO 102 HD3 0.21 0.19 0.18 -0.04 3.65 4.19 3hckA4 CYS 103 H -0.54 0.43 0.41 -0.55 8.50 8.25 3hckA4 CYS 103 HA -0.13 -0.05 0.35 -0.75 4.58 4.00 3hckA4 CYS 103 HB2 -0.35 0.12 0.33 -0.04 2.97 3.03 3hckA4 CYS 103 HB3 -0.24 0.01 0.10 -0.04 2.97 2.80 3hckA4 MET 104 H -0.01 0.10 0.19 -0.55 8.47 8.20 3hckA4 MET 104 HA 0.06 0.05 0.57 -0.75 4.52 4.44 3hckA4 MET 104 HB2 0.03 0.03 0.12 -0.04 2.15 2.28 3hckA4 MET 104 HB3 0.02 0.08 0.16 -0.04 2.03 2.26 3hckA4 MET 104 HG2 0.03 -0.06 -0.27 -0.04 2.63 2.29 3hckA4 MET 104 HG3 0.04 0.01 -0.25 -0.04 2.56 2.32 3hckA4 MET 104 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 3hckA4 SER 105 H 0.06 0.11 0.17 -0.55 8.46 8.26 3hckA4 SER 105 HA 0.20 0.10 0.54 -0.75 4.49 4.58 3hckA4 SER 105 HB2 -0.07 -0.01 0.06 -0.04 3.95 3.89 3hckA4 SER 105 HB3 -0.05 0.05 0.15 -0.04 3.93 4.04 3hckA4 SER 106 H 0.11 0.34 0.29 -0.55 8.46 8.65 3hckA4 SER 106 HA 0.02 0.15 0.73 -0.75 4.49 4.63 3hckA4 SER 106 HB2 0.03 0.11 -0.25 -0.04 3.95 3.80 3hckA4 SER 106 HB3 0.02 -0.02 -0.07 -0.04 3.93 3.82 3hckA4 LYS 107 H 0.01 0.10 0.04 -0.55 8.42 8.02 3hckA4 LYS 107 HA 0.02 0.14 0.27 -0.75 4.32 3.99 3hckA4 LYS 107 HB2 0.00 0.01 -0.47 -0.04 1.87 1.37 3hckA4 LYS 107 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 3hckA4 LYS 107 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 3hckA4 LYS 107 HG3 0.02 0.16 0.16 -0.04 1.46 1.77 3hckA4 LYS 107 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3hckA4 LYS 107 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3hckA4 LYS 107 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 3hckA4 LYS 107 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92