============================================================================= 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 -2.176 10.180 5.895 -99.200 -91.000 TRP6 6 1.020 -2.202 12.078 7.278 -99.200 -91.000 PHE 7 1.000 -2.211 17.625 5.189 -99.200 -91.000 PHE 8 1.000 -7.966 14.979 0.614 -99.200 -91.000 PHE 30 1.000 -8.006 8.123 6.765 -99.200 -91.000 TYR 42 0.840 -3.092 19.556 11.649 -99.200 -91.000 TYR 49 0.840 -26.750 4.821 5.627 -99.200 -91.000 HIS 59 0.900 -17.496 16.414 9.410 -99.200 -91.000 TYR 60 0.840 -14.903 11.366 14.886 -99.200 -91.000 PHE 70 1.000 -0.625 17.569 15.953 -99.200 -91.000 TYR 71 0.840 -6.036 16.463 23.279 -99.200 -91.000 PHE 78 1.000 -3.190 8.223 18.708 -99.200 -91.000 HIS 87 0.900 -4.502 3.453 18.058 -99.200 -91.000 TYR 88 0.840 -8.008 7.347 14.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hckA10 MET 1 HA 0.02 -0.07 0.14 -0.75 4.52 3.86 3hckA10 MET 1 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 3hckA10 MET 1 HB3 0.02 -0.02 0.06 -0.04 2.03 2.05 3hckA10 MET 1 HG2 0.03 0.02 -0.14 -0.04 2.63 2.51 3hckA10 MET 1 HG3 0.02 0.00 0.06 -0.04 2.56 2.60 3hckA10 MET 1 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 3hckA10 GLU 2 H 0.03 0.09 0.05 -0.55 8.60 8.23 3hckA10 GLU 2 HA 0.03 -0.07 0.41 -0.75 4.29 3.91 3hckA10 GLU 2 HB2 0.01 0.27 0.25 -0.04 2.09 2.59 3hckA10 GLU 2 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 3hckA10 GLU 2 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 3hckA10 GLU 2 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.24 3hckA10 THR 3 H 0.06 0.23 0.17 -0.55 8.28 8.19 3hckA10 THR 3 HA 0.03 0.09 0.55 -0.75 4.39 4.30 3hckA10 THR 3 HB 0.09 -0.08 0.01 -0.04 4.32 4.29 3hckA10 THR 3 HG23 0.04 0.05 -0.21 -0.04 1.22 1.06 3hckA10 GLU 4 H 0.01 0.11 0.15 -0.55 8.60 8.33 3hckA10 GLU 4 HA 0.19 0.11 0.45 -0.75 4.29 4.28 3hckA10 GLU 4 HB2 -0.02 -0.01 -0.25 -0.04 2.09 1.77 3hckA10 GLU 4 HB3 -0.16 -0.02 0.21 -0.04 1.99 1.98 3hckA10 GLU 4 HG2 0.13 -0.09 0.12 -0.04 2.34 2.46 3hckA10 GLU 4 HG3 0.22 0.17 0.35 -0.04 2.34 3.04 3hckA10 GLU 5 H 0.02 0.15 0.10 -0.55 8.60 8.32 3hckA10 GLU 5 HA -0.22 0.22 0.84 -0.75 4.29 4.37 3hckA10 GLU 5 HB2 -0.03 -0.04 0.17 -0.04 2.09 2.15 3hckA10 GLU 5 HB3 -0.05 0.21 0.20 -0.04 1.99 2.31 3hckA10 GLU 5 HG2 -0.21 0.05 0.03 -0.04 2.34 2.17 3hckA10 GLU 5 HG3 -0.13 -0.06 -0.05 -0.04 2.34 2.05 3hckA10 TRP 6 H -0.45 0.13 -0.48 -0.55 7.97 6.63 3hckA10 TRP 6 HA -0.17 0.24 0.89 -0.75 4.62 4.83 3hckA10 TRP 6 HB2 0.14 -0.00 0.03 -0.04 3.23 3.36 3hckA10 TRP 6 HB3 0.12 0.04 -0.05 -0.04 3.23 3.29 3hckA10 TRP 6 HD1 0.10 0.01 -0.08 -0.04 7.22 7.21 3hckA10 TRP 6 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 3hckA10 TRP 6 HE3 0.20 -0.01 -0.61 -0.04 7.59 7.13 3hckA10 TRP 6 HZ2 -0.07 -0.06 -0.05 -0.04 7.44 7.22 3hckA10 TRP 6 HZ3 0.13 -0.02 -0.11 -0.04 7.13 7.10 3hckA10 TRP 6 HH2 -0.15 -0.07 -0.09 -0.04 7.19 6.84 3hckA10 PHE 7 H -0.69 0.07 0.09 -0.55 8.34 7.26 3hckA10 PHE 7 HA 0.08 0.20 0.95 -0.75 4.62 5.10 3hckA10 PHE 7 HB2 -1.96 -0.08 0.03 -0.04 3.15 1.11 3hckA10 PHE 7 HB3 -1.07 0.02 0.14 -0.04 3.06 2.11 3hckA10 PHE 7 HD2 -0.18 -0.05 -0.17 -0.04 7.28 6.84 3hckA10 PHE 7 HE2 0.06 -0.07 -0.14 -0.04 7.38 7.18 3hckA10 PHE 7 HZ 0.05 -0.08 -0.07 -0.04 7.32 7.19 3hckA10 PHE 8 H -0.61 0.71 0.46 -0.55 8.34 8.36 3hckA10 PHE 8 HA -0.35 0.14 0.91 -0.75 4.62 4.56 3hckA10 PHE 8 HB2 -0.24 0.10 0.04 -0.04 3.15 3.01 3hckA10 PHE 8 HB3 -0.21 -0.06 0.03 -0.04 3.06 2.78 3hckA10 PHE 8 HD2 -0.13 -0.11 -0.39 -0.04 7.28 6.61 3hckA10 PHE 8 HE2 -0.09 0.10 -0.09 -0.04 7.38 7.26 3hckA10 PHE 8 HZ -0.08 0.21 -0.17 -0.04 7.32 7.25 3hckA10 LYS 9 H -0.12 0.10 0.12 -0.55 8.42 7.96 3hckA10 LYS 9 HA -0.11 0.11 0.43 -0.75 4.32 4.00 3hckA10 LYS 9 HB2 -0.04 0.03 0.11 -0.04 1.87 1.93 3hckA10 LYS 9 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.79 3hckA10 LYS 9 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 3hckA10 LYS 9 HG3 0.04 0.02 0.07 -0.04 1.46 1.55 3hckA10 LYS 9 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 3hckA10 LYS 9 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 3hckA10 LYS 9 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 3hckA10 LYS 9 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 3hckA10 GLY 10 H -0.00 0.13 0.09 -0.55 8.43 8.11 3hckA10 GLY 10 HA2 -0.00 0.20 0.53 -0.51 4.01 4.23 3hckA10 GLY 10 HA3 0.01 0.04 0.37 -0.51 4.01 3.91 3hckA10 ILE 11 H -0.01 0.50 0.04 -0.55 8.25 8.22 3hckA10 ILE 11 HA 0.00 0.06 0.51 -0.75 4.18 4.00 3hckA10 ILE 11 HB 0.03 0.05 -0.08 -0.04 1.89 1.84 3hckA10 ILE 11 HG12 -0.00 -0.21 0.05 -0.04 1.49 1.29 3hckA10 ILE 11 HG13 0.03 0.02 -0.05 -0.04 1.21 1.17 3hckA10 ILE 11 HG23 -0.05 0.03 -0.27 -0.04 0.93 0.61 3hckA10 ILE 11 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 3hckA10 SER 12 H -0.01 0.10 0.14 -0.55 8.46 8.15 3hckA10 SER 12 HA -0.01 0.24 0.61 -0.75 4.49 4.58 3hckA10 SER 12 HB2 -0.02 0.01 0.13 -0.04 3.95 4.04 3hckA10 SER 12 HB3 -0.01 0.16 0.11 -0.04 3.93 4.15 3hckA10 ARG 13 H -0.03 0.23 0.15 -0.55 8.46 8.26 3hckA10 ARG 13 HA -0.03 0.16 0.29 -0.75 4.34 4.01 3hckA10 ARG 13 HB2 -0.07 0.05 0.09 -0.04 1.90 1.93 3hckA10 ARG 13 HB3 -0.07 -0.00 0.04 -0.04 1.80 1.72 3hckA10 ARG 13 HG2 -0.24 0.01 0.04 -0.04 1.67 1.45 3hckA10 ARG 13 HG3 -0.26 0.05 -0.02 -0.04 1.67 1.40 3hckA10 ARG 13 HD2 -0.10 -0.05 -0.45 -0.04 3.22 2.58 3hckA10 ARG 13 HD3 -0.24 0.06 -0.08 -0.04 3.22 2.92 3hckA10 LYS 14 H -0.03 0.03 -0.37 -0.55 8.42 7.50 3hckA10 LYS 14 HA -0.03 0.20 0.54 -0.75 4.32 4.27 3hckA10 LYS 14 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 3hckA10 LYS 14 HB3 -0.02 0.08 -0.02 -0.04 1.79 1.79 3hckA10 LYS 14 HG2 -0.04 0.00 -0.08 -0.04 1.46 1.30 3hckA10 LYS 14 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 3hckA10 LYS 14 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3hckA10 LYS 14 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 3hckA10 LYS 14 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hckA10 LYS 14 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3hckA10 ASP 15 H -0.02 0.16 -0.27 -0.55 8.40 7.72 3hckA10 ASP 15 HA -0.01 0.16 0.59 -0.75 4.63 4.61 3hckA10 ASP 15 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 3hckA10 ASP 15 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 3hckA10 ALA 16 H -0.02 0.43 -0.18 -0.55 8.40 8.08 3hckA10 ALA 16 HA -0.08 0.12 0.42 -0.75 4.34 4.04 3hckA10 ALA 16 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 3hckA10 GLU 17 H 0.01 0.12 -0.56 -0.55 8.60 7.62 3hckA10 GLU 17 HA 0.06 0.16 0.53 -0.75 4.29 4.28 3hckA10 GLU 17 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 3hckA10 GLU 17 HB3 0.01 0.00 -0.07 -0.04 1.99 1.90 3hckA10 GLU 17 HG2 0.15 -0.00 -0.04 -0.04 2.34 2.41 3hckA10 GLU 17 HG3 -0.00 0.16 0.02 -0.04 2.34 2.48 3hckA10 ARG 18 H -0.01 0.27 -0.22 -0.55 8.46 7.95 3hckA10 ARG 18 HA -0.00 0.13 0.44 -0.75 4.34 4.15 3hckA10 ARG 18 HB2 -0.01 0.00 0.02 -0.04 1.90 1.88 3hckA10 ARG 18 HB3 -0.01 0.06 0.10 -0.04 1.80 1.91 3hckA10 ARG 18 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.66 3hckA10 ARG 18 HG3 -0.01 0.03 0.13 -0.04 1.67 1.77 3hckA10 ARG 18 HD2 -0.01 0.05 -0.41 -0.04 3.22 2.80 3hckA10 ARG 18 HD3 -0.00 -0.02 -0.18 -0.04 3.22 2.97 3hckA10 GLN 19 H -0.03 0.34 -0.35 -0.55 8.47 7.88 3hckA10 GLN 19 HA -0.02 0.05 0.39 -0.75 4.36 4.03 3hckA10 GLN 19 HB2 -0.09 0.06 0.14 -0.04 2.15 2.22 3hckA10 GLN 19 HB3 -0.12 0.00 -0.08 -0.04 2.02 1.78 3hckA10 GLN 19 HG2 -0.01 -0.08 -0.02 -0.04 2.40 2.24 3hckA10 GLN 19 HG3 -0.03 0.07 0.03 -0.04 2.39 2.42 3hckA10 GLN 19 HE21 -0.18 -0.02 -0.08 -0.04 6.97 6.65 3hckA10 GLN 19 HE22 0.14 0.04 -0.03 -0.04 7.69 7.80 3hckA10 LEU 20 H -0.04 0.18 -0.57 -0.55 8.37 7.39 3hckA10 LEU 20 HA -0.05 0.08 0.45 -0.75 4.35 4.07 3hckA10 LEU 20 HB2 -0.03 0.13 0.08 -0.04 1.64 1.77 3hckA10 LEU 20 HB3 -0.04 -0.05 -0.13 -0.04 1.64 1.39 3hckA10 LEU 20 HG -0.11 -0.04 -0.11 -0.04 1.64 1.33 3hckA10 LEU 20 HD13 -0.10 -0.00 -0.28 -0.04 0.93 0.51 3hckA10 LEU 20 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.60 3hckA10 LEU 21 H -0.01 0.36 -0.28 -0.55 8.37 7.90 3hckA10 LEU 21 HA 0.01 0.07 0.46 -0.75 4.35 4.14 3hckA10 LEU 21 HB2 0.00 0.11 0.13 -0.04 1.64 1.84 3hckA10 LEU 21 HB3 0.01 -0.07 0.02 -0.04 1.64 1.55 3hckA10 LEU 21 HG 0.01 -0.03 -0.11 -0.04 1.64 1.46 3hckA10 LEU 21 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 3hckA10 LEU 21 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 3hckA10 ALA 22 H -0.01 -0.00 -0.81 -0.55 8.40 7.03 3hckA10 ALA 22 HA 0.00 -0.02 0.32 -0.75 4.34 3.89 3hckA10 ALA 22 HB3 -0.00 -0.08 0.06 -0.04 1.41 1.35 3hckA10 PRO 23 HA 0.01 0.23 0.57 -0.51 4.44 4.73 3hckA10 PRO 23 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 3hckA10 PRO 23 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 3hckA10 PRO 23 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 3hckA10 PRO 23 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 3hckA10 PRO 23 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 3hckA10 PRO 23 HD3 0.00 0.13 0.20 -0.04 3.65 3.95 3hckA10 GLY 24 H 0.01 0.06 -0.35 -0.55 8.43 7.60 3hckA10 GLY 24 HA2 0.01 0.13 0.57 -0.51 4.01 4.21 3hckA10 GLY 24 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 3hckA10 ASN 25 H 0.01 0.40 -0.62 -0.55 8.53 7.77 3hckA10 ASN 25 HA 0.01 0.10 0.86 -0.75 4.76 4.97 3hckA10 ASN 25 HB2 -0.01 0.11 -0.13 -0.04 2.88 2.81 3hckA10 ASN 25 HB3 -0.00 0.03 0.01 -0.04 2.79 2.78 3hckA10 ASN 25 HD21 -0.01 -0.18 -0.34 -0.04 7.03 6.46 3hckA10 ASN 25 HD22 -0.02 -0.17 -0.09 -0.04 7.74 7.42 3hckA10 MET 26 H 0.02 0.20 0.16 -0.55 8.47 8.29 3hckA10 MET 26 HA 0.02 0.19 0.70 -0.75 4.52 4.68 3hckA10 MET 26 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 3hckA10 MET 26 HB3 0.01 0.09 -0.23 -0.04 2.03 1.86 3hckA10 MET 26 HG2 0.02 -0.08 -0.05 -0.04 2.63 2.48 3hckA10 MET 26 HG3 0.02 0.20 -0.24 -0.04 2.56 2.50 3hckA10 MET 26 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 3hckA10 LEU 27 H 0.03 0.12 0.11 -0.55 8.37 8.08 3hckA10 LEU 27 HA 0.04 0.00 0.33 -0.75 4.35 3.97 3hckA10 LEU 27 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 3hckA10 LEU 27 HB3 0.02 0.04 -0.04 -0.04 1.64 1.63 3hckA10 LEU 27 HG 0.08 0.01 -0.15 -0.04 1.64 1.54 3hckA10 LEU 27 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 3hckA10 LEU 27 HD23 0.08 0.00 -0.03 -0.04 0.89 0.91 3hckA10 GLY 28 H 0.05 0.23 0.25 -0.55 8.43 8.41 3hckA10 GLY 28 HA2 0.05 0.07 0.41 -0.51 4.01 4.03 3hckA10 GLY 28 HA3 0.05 0.17 0.86 -0.51 4.01 4.58 3hckA10 SER 29 H 0.06 0.48 0.07 -0.55 8.46 8.52 3hckA10 SER 29 HA 0.13 0.36 0.74 -0.75 4.49 4.96 3hckA10 SER 29 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 3hckA10 SER 29 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 3hckA10 PHE 30 H 0.08 0.42 0.41 -0.55 8.34 8.69 3hckA10 PHE 30 HA 0.00 0.19 1.11 -0.75 4.62 5.17 3hckA10 PHE 30 HB2 0.05 -0.03 0.06 -0.04 3.15 3.19 3hckA10 PHE 30 HB3 0.04 0.04 -0.13 -0.04 3.06 2.97 3hckA10 PHE 30 HD2 0.07 0.05 -0.22 -0.04 7.28 7.14 3hckA10 PHE 30 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.17 3hckA10 PHE 30 HZ 0.05 -0.05 -0.08 -0.04 7.32 7.19 3hckA10 MET 31 H 0.11 0.72 0.43 -0.55 8.47 9.19 3hckA10 MET 31 HA -0.21 0.22 0.92 -0.75 4.52 4.70 3hckA10 MET 31 HB2 -0.51 0.00 -0.01 -0.04 2.15 1.59 3hckA10 MET 31 HB3 -0.42 0.02 -0.11 -0.04 2.03 1.48 3hckA10 MET 31 HG2 -0.16 0.04 -0.06 -0.04 2.63 2.41 3hckA10 MET 31 HG3 -0.08 -0.05 0.19 -0.04 2.56 2.58 3hckA10 MET 31 HE3 -0.63 0.00 -0.11 -0.04 2.10 1.32 3hckA10 ILE 32 H 0.22 0.58 0.38 -0.55 8.25 8.88 3hckA10 ILE 32 HA 0.17 0.17 1.17 -0.75 4.18 4.93 3hckA10 ILE 32 HB 0.77 0.04 0.10 -0.04 1.89 2.76 3hckA10 ILE 32 HG12 0.16 -0.01 -0.04 -0.04 1.49 1.57 3hckA10 ILE 32 HG13 0.40 -0.03 -0.36 -0.04 1.21 1.19 3hckA10 ILE 32 HG23 0.30 -0.01 -0.08 -0.04 0.93 1.09 3hckA10 ILE 32 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 3hckA10 ARG 33 H 0.13 0.62 0.39 -0.55 8.46 9.05 3hckA10 ARG 33 HA -0.13 0.29 0.94 -0.75 4.34 4.68 3hckA10 ARG 33 HB2 0.00 0.06 0.16 -0.04 1.90 2.07 3hckA10 ARG 33 HB3 -0.04 0.00 -0.03 -0.04 1.80 1.69 3hckA10 ARG 33 HG2 -0.01 -0.05 -0.20 -0.04 1.67 1.37 3hckA10 ARG 33 HG3 0.07 0.27 0.09 -0.04 1.67 2.05 3hckA10 ARG 33 HD2 0.04 0.08 -0.21 -0.04 3.22 3.08 3hckA10 ARG 33 HD3 0.00 0.02 -0.17 -0.04 3.22 3.03 3hckA10 ASP 34 H 0.05 0.24 0.13 -0.55 8.40 8.27 3hckA10 ASP 34 HA 0.19 0.08 0.98 -0.75 4.63 5.13 3hckA10 ASP 34 HB2 0.23 -0.02 0.04 -0.04 2.71 2.92 3hckA10 ASP 34 HB3 0.03 0.08 -0.01 -0.04 2.70 2.76 3hckA10 SER 35 H -0.07 0.50 0.28 -0.55 8.46 8.63 3hckA10 SER 35 HA 0.01 0.03 0.32 -0.75 4.49 4.09 3hckA10 SER 35 HB2 -0.01 0.15 0.03 -0.04 3.95 4.08 3hckA10 SER 35 HB3 -0.04 0.03 -0.24 -0.04 3.93 3.64 3hckA10 GLU 36 H -0.00 -0.05 0.14 -0.55 8.60 8.14 3hckA10 GLU 36 HA -0.00 0.28 0.89 -0.75 4.29 4.70 3hckA10 GLU 36 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 3hckA10 GLU 36 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.91 3hckA10 GLU 36 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 3hckA10 GLU 36 HG3 -0.00 0.11 -0.24 -0.04 2.34 2.17 3hckA10 THR 37 H -0.01 -0.13 0.11 -0.55 8.28 7.71 3hckA10 THR 37 HA -0.00 0.28 0.92 -0.75 4.39 4.83 3hckA10 THR 37 HB -0.00 0.07 0.06 -0.04 4.32 4.40 3hckA10 THR 37 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 3hckA10 THR 38 H -0.00 -0.02 0.06 -0.55 8.28 7.76 3hckA10 THR 38 HA -0.00 0.21 0.65 -0.75 4.39 4.49 3hckA10 THR 38 HB 0.00 -0.05 0.19 -0.04 4.32 4.42 3hckA10 THR 38 HG23 0.01 0.03 0.04 -0.04 1.22 1.25 3hckA10 LYS 39 H -0.01 0.46 -0.25 -0.55 8.42 8.07 3hckA10 LYS 39 HA -0.04 0.03 0.22 -0.75 4.32 3.78 3hckA10 LYS 39 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.81 3hckA10 LYS 39 HB3 -0.01 0.08 -0.05 -0.04 1.79 1.77 3hckA10 LYS 39 HG2 -0.00 0.09 0.04 -0.04 1.46 1.55 3hckA10 LYS 39 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.36 3hckA10 LYS 39 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.53 3hckA10 LYS 39 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 3hckA10 LYS 39 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3hckA10 LYS 39 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3hckA10 GLY 40 H -0.09 0.13 0.12 -0.55 8.43 8.04 3hckA10 GLY 40 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.82 3hckA10 GLY 40 HA3 -0.01 0.16 0.64 -0.51 4.01 4.30 3hckA10 SER 41 H -0.06 0.29 -0.29 -0.55 8.46 7.86 3hckA10 SER 41 HA 0.07 0.22 1.09 -0.75 4.49 5.11 3hckA10 SER 41 HB2 0.01 0.10 0.11 -0.04 3.95 4.13 3hckA10 SER 41 HB3 0.05 0.05 0.07 -0.04 3.93 4.05 3hckA10 TYR 42 H 0.25 0.46 0.31 -0.55 8.29 8.76 3hckA10 TYR 42 HA 0.08 0.05 1.01 -0.75 4.56 4.94 3hckA10 TYR 42 HB2 0.10 0.05 0.13 -0.04 3.06 3.30 3hckA10 TYR 42 HB3 0.06 0.04 0.05 -0.04 2.98 3.09 3hckA10 TYR 42 HD2 0.15 0.15 -0.13 -0.04 7.15 7.27 3hckA10 TYR 42 HE2 0.21 0.02 -0.10 -0.04 6.85 6.93 3hckA10 SER 43 H 0.26 0.80 0.33 -0.55 8.46 9.30 3hckA10 SER 43 HA 0.13 0.09 0.91 -0.75 4.49 4.87 3hckA10 SER 43 HB2 0.09 -0.00 -0.11 -0.04 3.95 3.89 3hckA10 SER 43 HB3 0.09 0.04 -0.09 -0.04 3.93 3.93 3hckA10 LEU 44 H 0.15 0.76 0.30 -0.55 8.37 9.03 3hckA10 LEU 44 HA 0.14 0.19 1.09 -0.75 4.35 5.01 3hckA10 LEU 44 HB2 0.12 -0.05 0.02 -0.04 1.64 1.69 3hckA10 LEU 44 HB3 0.22 0.07 0.14 -0.04 1.64 2.04 3hckA10 LEU 44 HG 0.27 -0.03 -0.23 -0.04 1.64 1.61 3hckA10 LEU 44 HD13 0.25 0.03 -0.03 -0.04 0.93 1.14 3hckA10 LEU 44 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 3hckA10 SER 45 H 0.11 0.69 0.39 -0.55 8.46 9.11 3hckA10 SER 45 HA -0.19 0.23 1.08 -0.75 4.49 4.85 3hckA10 SER 45 HB2 -0.06 -0.03 0.05 -0.04 3.95 3.88 3hckA10 SER 45 HB3 -0.25 0.06 -0.00 -0.04 3.93 3.70 3hckA10 VAL 46 H -0.19 0.62 0.30 -0.55 8.24 8.41 3hckA10 VAL 46 HA 0.06 0.24 1.12 -0.75 4.13 4.79 3hckA10 VAL 46 HB 0.14 -0.08 -0.03 -0.04 2.12 2.11 3hckA10 VAL 46 HG13 0.11 0.11 -0.01 -0.04 0.97 1.13 3hckA10 VAL 46 HG23 0.23 0.01 -0.30 -0.04 0.95 0.85 3hckA10 ARG 47 H 0.04 0.55 0.30 -0.55 8.46 8.80 3hckA10 ARG 47 HA -0.03 0.13 0.88 -0.75 4.34 4.57 3hckA10 ARG 47 HB2 0.00 0.08 0.03 -0.04 1.90 1.97 3hckA10 ARG 47 HB3 0.03 -0.17 0.13 -0.04 1.80 1.75 3hckA10 ARG 47 HG2 0.05 -0.18 -0.18 -0.04 1.67 1.32 3hckA10 ARG 47 HG3 0.03 0.19 0.13 -0.04 1.67 1.98 3hckA10 ARG 47 HD2 0.02 0.02 -0.25 -0.04 3.22 2.96 3hckA10 ARG 47 HD3 0.02 0.05 -0.25 -0.04 3.22 2.99 3hckA10 ASP 48 H 0.01 0.77 0.37 -0.55 8.40 9.00 3hckA10 ASP 48 HA 0.06 0.14 0.82 -0.75 4.63 4.91 3hckA10 ASP 48 HB2 0.02 -0.03 -0.26 -0.04 2.71 2.40 3hckA10 ASP 48 HB3 0.01 -0.06 -0.20 -0.04 2.70 2.41 3hckA10 TYR 49 H 0.14 0.22 0.21 -0.55 8.29 8.31 3hckA10 TYR 49 HA 0.00 0.30 1.08 -0.75 4.56 5.19 3hckA10 TYR 49 HB2 0.00 -0.05 -0.13 -0.04 3.06 2.85 3hckA10 TYR 49 HB3 0.00 -0.03 -0.01 -0.04 2.98 2.90 3hckA10 TYR 49 HD2 0.00 -0.07 -0.25 -0.04 7.15 6.79 3hckA10 TYR 49 HE2 0.00 0.02 -0.11 -0.04 6.85 6.72 3hckA10 ASP 50 H -0.64 0.74 0.40 -0.55 8.40 8.35 3hckA10 ASP 50 HA 0.08 0.29 0.97 -0.75 4.63 5.22 3hckA10 ASP 50 HB2 -0.14 -0.06 0.09 -0.04 2.71 2.57 3hckA10 ASP 50 HB3 -0.04 -0.28 0.07 -0.04 2.70 2.41 3hckA10 PRO 51 HA 0.18 0.16 0.46 -0.51 4.44 4.73 3hckA10 PRO 51 HB2 0.05 0.05 0.06 -0.04 2.28 2.40 3hckA10 PRO 51 HB3 0.08 0.05 0.09 -0.04 2.02 2.19 3hckA10 PRO 51 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 3hckA10 PRO 51 HG3 0.05 0.07 0.06 -0.04 2.03 2.18 3hckA10 PRO 51 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 3hckA10 PRO 51 HD3 0.09 0.21 0.21 -0.04 3.65 4.12 3hckA10 ARG 52 H -0.00 -0.15 -0.53 -0.55 8.46 7.23 3hckA10 ARG 52 HA 0.01 0.27 0.90 -0.75 4.34 4.77 3hckA10 ARG 52 HB2 -0.01 -0.11 0.08 -0.04 1.90 1.81 3hckA10 ARG 52 HB3 -0.01 0.05 -0.06 -0.04 1.80 1.73 3hckA10 ARG 52 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 3hckA10 ARG 52 HG3 0.01 0.08 -0.16 -0.04 1.67 1.56 3hckA10 ARG 52 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 3hckA10 ARG 52 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 3hckA10 GLN 53 H -0.07 -0.08 -0.00 -0.55 8.47 7.77 3hckA10 GLN 53 HA -0.06 0.16 0.58 -0.75 4.36 4.29 3hckA10 GLN 53 HB2 -0.11 -0.09 0.07 -0.04 2.15 1.97 3hckA10 GLN 53 HB3 -0.10 0.09 -0.07 -0.04 2.02 1.89 3hckA10 GLN 53 HG2 -0.04 0.03 -0.06 -0.04 2.40 2.29 3hckA10 GLN 53 HG3 -0.04 -0.04 -0.01 -0.04 2.39 2.25 3hckA10 GLN 53 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 3hckA10 GLN 53 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 3hckA10 GLY 54 H -0.34 -0.05 0.09 -0.55 8.43 7.59 3hckA10 GLY 54 HA2 -1.01 0.17 0.32 -0.51 4.01 2.98 3hckA10 GLY 54 HA3 -0.38 0.18 0.91 -0.51 4.01 4.21 3hckA10 ASP 55 H -0.27 0.19 0.14 -0.55 8.40 7.90 3hckA10 ASP 55 HA -0.13 0.08 0.68 -0.75 4.63 4.51 3hckA10 ASP 55 HB2 -0.03 -0.02 0.15 -0.04 2.71 2.77 3hckA10 ASP 55 HB3 0.02 0.08 0.04 -0.04 2.70 2.80 3hckA10 THR 56 H -0.03 0.71 0.54 -0.55 8.28 8.96 3hckA10 THR 56 HA -0.04 0.11 0.69 -0.75 4.39 4.40 3hckA10 THR 56 HB -0.04 -0.05 0.00 -0.04 4.32 4.20 3hckA10 THR 56 HG23 -0.15 0.08 -0.48 -0.04 1.22 0.63 3hckA10 VAL 57 H 0.01 0.21 0.12 -0.55 8.24 8.03 3hckA10 VAL 57 HA -0.08 0.12 1.04 -0.75 4.13 4.46 3hckA10 VAL 57 HB 0.17 -0.06 0.06 -0.04 2.12 2.25 3hckA10 VAL 57 HG13 -0.25 0.03 -0.13 -0.04 0.97 0.58 3hckA10 VAL 57 HG23 0.01 0.02 -0.28 -0.04 0.95 0.66 3hckA10 LYS 58 H -0.18 0.50 0.25 -0.55 8.42 8.43 3hckA10 LYS 58 HA -0.15 0.12 0.75 -0.75 4.32 4.28 3hckA10 LYS 58 HB2 -0.11 0.03 0.02 -0.04 1.87 1.77 3hckA10 LYS 58 HB3 -0.62 -0.01 -0.02 -0.04 1.79 1.10 3hckA10 LYS 58 HG2 -0.06 -0.05 -0.20 -0.04 1.46 1.11 3hckA10 LYS 58 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.35 3hckA10 LYS 58 HD2 -0.20 -0.01 0.03 -0.04 1.69 1.47 3hckA10 LYS 58 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.56 3hckA10 LYS 58 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.96 3hckA10 LYS 58 HE3 0.13 -0.00 -0.03 -0.04 2.99 3.04 3hckA10 HIS 59 H -0.31 0.21 0.15 -0.55 8.41 7.91 3hckA10 HIS 59 HA -0.19 0.27 1.00 -0.75 4.63 4.95 3hckA10 HIS 59 HB2 -0.11 -0.07 0.09 -0.04 3.26 3.13 3hckA10 HIS 59 HB3 -0.07 0.06 0.03 -0.04 3.20 3.18 3hckA10 HIS 59 HD2 -0.11 0.04 -0.11 -0.04 6.97 6.74 3hckA10 HIS 59 HE1 -0.05 -0.03 -0.23 -0.04 7.75 7.40 3hckA10 TYR 60 H 0.07 0.36 0.13 -0.55 8.29 8.30 3hckA10 TYR 60 HA 0.05 0.15 1.01 -0.75 4.56 5.02 3hckA10 TYR 60 HB2 0.05 -0.05 0.07 -0.04 3.06 3.10 3hckA10 TYR 60 HB3 0.04 0.09 0.03 -0.04 2.98 3.09 3hckA10 TYR 60 HD2 0.02 0.03 -0.10 -0.04 7.15 7.07 3hckA10 TYR 60 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 3hckA10 LYS 61 H 0.11 0.15 0.20 -0.55 8.42 8.33 3hckA10 LYS 61 HA 0.09 0.07 0.65 -0.75 4.32 4.38 3hckA10 LYS 61 HB2 0.04 0.04 0.08 -0.04 1.87 2.00 3hckA10 LYS 61 HB3 0.05 -0.01 0.12 -0.04 1.79 1.91 3hckA10 LYS 61 HG2 0.04 0.00 0.10 -0.04 1.46 1.56 3hckA10 LYS 61 HG3 0.03 0.00 0.13 -0.04 1.46 1.59 3hckA10 LYS 61 HD2 -0.05 -0.02 -0.16 -0.04 1.69 1.42 3hckA10 LYS 61 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 3hckA10 LYS 61 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 3hckA10 LYS 61 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3hckA10 ILE 62 H 0.10 0.67 0.26 -0.55 8.25 8.73 3hckA10 ILE 62 HA -0.00 0.25 0.96 -0.75 4.18 4.63 3hckA10 ILE 62 HB 0.20 -0.10 -0.07 -0.04 1.89 1.88 3hckA10 ILE 62 HG12 0.01 -0.01 -0.19 -0.04 1.49 1.26 3hckA10 ILE 62 HG13 0.09 0.08 -0.51 -0.04 1.21 0.83 3hckA10 ILE 62 HG23 0.20 -0.02 -0.19 -0.04 0.93 0.89 3hckA10 ILE 62 HD13 0.03 -0.03 -0.19 -0.04 0.88 0.65 3hckA10 ARG 63 H -0.33 0.48 0.24 -0.55 8.46 8.30 3hckA10 ARG 63 HA 0.00 0.13 0.84 -0.75 4.34 4.56 3hckA10 ARG 63 HB2 -0.95 0.07 0.08 -0.04 1.90 1.06 3hckA10 ARG 63 HB3 -0.05 0.06 0.06 -0.04 1.80 1.83 3hckA10 ARG 63 HG2 -0.05 -0.05 -0.13 -0.04 1.67 1.39 3hckA10 ARG 63 HG3 -0.10 0.03 -0.02 -0.04 1.67 1.53 3hckA10 ARG 63 HD2 0.08 0.03 0.03 -0.04 3.22 3.32 3hckA10 ARG 63 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 3hckA10 THR 64 H 0.07 0.16 0.23 -0.55 8.28 8.19 3hckA10 THR 64 HA -0.01 0.28 1.15 -0.75 4.39 5.06 3hckA10 THR 64 HB -0.27 0.10 0.12 -0.04 4.32 4.22 3hckA10 THR 64 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 3hckA10 LEU 65 H -0.04 0.39 0.12 -0.55 8.37 8.30 3hckA10 LEU 65 HA 0.04 0.18 0.75 -0.75 4.35 4.56 3hckA10 LEU 65 HB2 -0.03 -0.15 -0.04 -0.04 1.64 1.38 3hckA10 LEU 65 HB3 -0.05 -0.02 -0.09 -0.04 1.64 1.43 3hckA10 LEU 65 HG 0.06 0.02 -0.31 -0.04 1.64 1.38 3hckA10 LEU 65 HD13 -0.05 -0.06 -0.15 -0.04 0.93 0.62 3hckA10 LEU 65 HD23 -0.33 0.03 -0.12 -0.04 0.89 0.42 3hckA10 ASP 66 H -0.01 0.15 0.10 -0.55 8.40 8.09 3hckA10 ASP 66 HA -0.01 0.10 0.32 -0.75 4.63 4.29 3hckA10 ASP 66 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.70 3hckA10 ASP 66 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.66 3hckA10 ASN 67 H -0.03 0.01 -0.36 -0.55 8.53 7.60 3hckA10 ASN 67 HA -0.02 0.28 0.82 -0.75 4.76 5.09 3hckA10 ASN 67 HB2 -0.01 0.02 0.14 -0.04 2.88 2.98 3hckA10 ASN 67 HB3 -0.01 0.05 -0.07 -0.04 2.79 2.72 3hckA10 ASN 67 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 3hckA10 ASN 67 HD22 -0.02 0.03 0.17 -0.04 7.74 7.88 3hckA10 GLY 68 H -0.04 0.39 -0.26 -0.55 8.43 7.97 3hckA10 GLY 68 HA2 -0.02 0.14 0.52 -0.51 4.01 4.14 3hckA10 GLY 68 HA3 -0.03 -0.10 0.29 -0.51 4.01 3.65 3hckA10 GLY 69 H -0.00 0.04 -0.04 -0.55 8.43 7.88 3hckA10 GLY 69 HA2 -0.20 0.24 0.89 -0.51 4.01 4.43 3hckA10 GLY 69 HA3 0.08 0.07 0.55 -0.51 4.01 4.20 3hckA10 PHE 70 H 0.35 0.74 0.29 -0.55 8.34 9.17 3hckA10 PHE 70 HA 0.18 0.35 1.12 -0.75 4.62 5.51 3hckA10 PHE 70 HB2 0.03 -0.09 -0.04 -0.04 3.15 3.01 3hckA10 PHE 70 HB3 0.05 0.05 -0.08 -0.04 3.06 3.04 3hckA10 PHE 70 HD2 0.15 0.03 -0.19 -0.04 7.28 7.23 3hckA10 PHE 70 HE2 0.26 0.05 -0.02 -0.04 7.38 7.63 3hckA10 PHE 70 HZ 0.24 0.01 -0.02 -0.04 7.32 7.50 3hckA10 TYR 71 H 0.13 0.80 0.30 -0.55 8.29 8.97 3hckA10 TYR 71 HA 0.23 0.13 0.94 -0.75 4.56 5.10 3hckA10 TYR 71 HB2 0.10 0.11 -0.05 -0.04 3.06 3.18 3hckA10 TYR 71 HB3 0.10 -0.11 -0.22 -0.04 2.98 2.71 3hckA10 TYR 71 HD2 0.06 -0.02 -0.45 -0.04 7.15 6.70 3hckA10 TYR 71 HE2 0.04 0.09 -0.35 -0.04 6.85 6.58 3hckA10 ILE 72 H 0.22 0.12 0.23 -0.55 8.25 8.27 3hckA10 ILE 72 HA -0.05 0.29 1.04 -0.75 4.18 4.71 3hckA10 ILE 72 HB 0.09 -0.02 0.13 -0.04 1.89 2.05 3hckA10 ILE 72 HG12 0.02 0.09 -0.18 -0.04 1.49 1.38 3hckA10 ILE 72 HG13 -0.01 -0.06 -0.14 -0.04 1.21 0.96 3hckA10 ILE 72 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 3hckA10 ILE 72 HD13 0.04 0.00 -0.11 -0.04 0.88 0.78 3hckA10 SER 73 H 0.19 0.08 0.23 -0.55 8.46 8.41 3hckA10 SER 73 HA 0.13 0.32 1.00 -0.75 4.49 5.18 3hckA10 SER 73 HB2 0.05 0.05 -0.02 -0.04 3.95 3.99 3hckA10 SER 73 HB3 0.08 -0.03 0.11 -0.04 3.93 4.06 3hckA10 PRO 74 HA 0.05 0.08 0.38 -0.51 4.44 4.45 3hckA10 PRO 74 HB2 0.03 0.04 0.21 -0.04 2.28 2.51 3hckA10 PRO 74 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 3hckA10 PRO 74 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 3hckA10 PRO 74 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 3hckA10 PRO 74 HD2 0.08 0.11 0.11 -0.04 3.68 3.93 3hckA10 PRO 74 HD3 0.12 0.20 0.19 -0.04 3.65 4.13 3hckA10 ARG 75 H 0.07 0.55 -0.32 -0.55 8.46 8.20 3hckA10 ARG 75 HA 0.00 0.21 0.85 -0.75 4.34 4.65 3hckA10 ARG 75 HB2 0.03 -0.07 0.05 -0.04 1.90 1.87 3hckA10 ARG 75 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 3hckA10 ARG 75 HG2 0.03 -0.10 -0.88 -0.04 1.67 0.67 3hckA10 ARG 75 HG3 0.03 0.01 -0.15 -0.04 1.67 1.51 3hckA10 ARG 75 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hckA10 ARG 75 HD3 0.01 0.13 0.03 -0.04 3.22 3.34 3hckA10 SER 76 H 0.04 0.18 0.15 -0.55 8.46 8.28 3hckA10 SER 76 HA -0.13 0.19 1.07 -0.75 4.49 4.88 3hckA10 SER 76 HB2 -0.03 0.01 0.15 -0.04 3.95 4.04 3hckA10 SER 76 HB3 -0.37 0.05 0.01 -0.04 3.93 3.58 3hckA10 THR 77 H -0.21 0.16 0.14 -0.55 8.28 7.82 3hckA10 THR 77 HA 0.17 0.17 0.94 -0.75 4.39 4.91 3hckA10 THR 77 HB 0.07 -0.04 -0.06 -0.04 4.32 4.25 3hckA10 THR 77 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.94 3hckA10 PHE 78 H 0.35 0.50 0.22 -0.55 8.34 8.86 3hckA10 PHE 78 HA 0.02 0.14 0.86 -0.75 4.62 4.88 3hckA10 PHE 78 HB2 -0.00 0.07 0.06 -0.04 3.15 3.24 3hckA10 PHE 78 HB3 -0.03 -0.06 0.07 -0.04 3.06 2.99 3hckA10 PHE 78 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.09 3hckA10 PHE 78 HE2 -0.18 0.08 0.01 -0.04 7.38 7.26 3hckA10 PHE 78 HZ -0.58 0.07 -0.04 -0.04 7.32 6.73 3hckA10 SER 79 H 0.12 0.19 0.16 -0.55 8.46 8.38 3hckA10 SER 79 HA 0.11 0.06 0.45 -0.75 4.49 4.37 3hckA10 SER 79 HB2 0.07 -0.03 0.12 -0.04 3.95 4.08 3hckA10 SER 79 HB3 0.08 0.06 0.01 -0.04 3.93 4.04 3hckA10 THR 80 H 0.16 0.09 -0.01 -0.55 8.28 7.97 3hckA10 THR 80 HA 0.17 0.29 0.90 -0.75 4.39 5.00 3hckA10 THR 80 HB 0.04 -0.06 0.11 -0.04 4.32 4.38 3hckA10 THR 80 HG23 0.09 0.11 -0.21 -0.04 1.22 1.16 3hckA10 LEU 81 H -0.12 0.26 0.15 -0.55 8.37 8.11 3hckA10 LEU 81 HA -0.33 0.18 0.50 -0.75 4.35 3.95 3hckA10 LEU 81 HB2 -0.28 0.02 0.10 -0.04 1.64 1.43 3hckA10 LEU 81 HB3 -0.39 0.06 -0.01 -0.04 1.64 1.25 3hckA10 LEU 81 HG -0.85 -0.00 -0.07 -0.04 1.64 0.68 3hckA10 LEU 81 HD13 -1.07 0.02 -0.06 -0.04 0.93 -0.21 3hckA10 LEU 81 HD23 -0.33 0.02 -0.08 -0.04 0.89 0.46 3hckA10 GLN 82 H -0.08 0.08 -0.10 -0.55 8.47 7.82 3hckA10 GLN 82 HA -0.42 0.16 0.42 -0.75 4.36 3.77 3hckA10 GLN 82 HB2 0.10 0.01 0.10 -0.04 2.15 2.33 3hckA10 GLN 82 HB3 0.01 0.02 0.00 -0.04 2.02 2.01 3hckA10 GLN 82 HG2 0.28 0.03 0.06 -0.04 2.40 2.73 3hckA10 GLN 82 HG3 0.13 0.06 0.01 -0.04 2.39 2.55 3hckA10 GLN 82 HE21 0.03 0.03 0.04 -0.04 6.97 7.02 3hckA10 GLN 82 HE22 -0.06 0.03 0.01 -0.04 7.69 7.64 3hckA10 GLU 83 H -0.07 0.07 -0.32 -0.55 8.60 7.73 3hckA10 GLU 83 HA -0.03 0.15 0.47 -0.75 4.29 4.12 3hckA10 GLU 83 HB2 0.11 0.02 0.09 -0.04 2.09 2.26 3hckA10 GLU 83 HB3 0.13 0.08 0.07 -0.04 1.99 2.23 3hckA10 GLU 83 HG2 0.02 -0.10 -0.01 -0.04 2.34 2.21 3hckA10 GLU 83 HG3 0.06 -0.00 0.04 -0.04 2.34 2.39 3hckA10 LEU 84 H -0.34 0.13 -0.50 -0.55 8.37 7.11 3hckA10 LEU 84 HA -0.96 0.14 0.57 -0.75 4.35 3.34 3hckA10 LEU 84 HB2 -1.48 0.01 0.05 -0.04 1.64 0.18 3hckA10 LEU 84 HB3 -0.73 0.02 0.14 -0.04 1.64 1.03 3hckA10 LEU 84 HG -1.99 0.02 0.02 -0.04 1.64 -0.35 3hckA10 LEU 84 HD13 -0.68 -0.00 -0.06 -0.04 0.93 0.14 3hckA10 LEU 84 HD23 -1.22 0.02 -0.27 -0.04 0.89 -0.62 3hckA10 VAL 85 H -0.58 0.35 -0.19 -0.55 8.24 7.26 3hckA10 VAL 85 HA -0.67 0.08 0.41 -0.75 4.13 3.19 3hckA10 VAL 85 HB -0.83 0.05 0.17 -0.04 2.12 1.47 3hckA10 VAL 85 HG13 -0.56 -0.00 -0.12 -0.04 0.97 0.25 3hckA10 VAL 85 HG23 -1.17 0.01 -0.06 -0.04 0.95 -0.31 3hckA10 ASP 86 H -0.26 0.29 -0.27 -0.55 8.40 7.61 3hckA10 ASP 86 HA -0.11 0.14 0.45 -0.75 4.63 4.36 3hckA10 ASP 86 HB2 -0.05 0.02 0.12 -0.04 2.71 2.76 3hckA10 ASP 86 HB3 -0.03 0.01 -0.02 -0.04 2.70 2.62 3hckA10 HIS 87 H -0.01 0.40 -0.20 -0.55 8.41 8.06 3hckA10 HIS 87 HA 0.04 0.01 0.36 -0.75 4.63 4.29 3hckA10 HIS 87 HB2 0.18 0.03 0.17 -0.04 3.26 3.60 3hckA10 HIS 87 HB3 -0.02 0.02 0.18 -0.04 3.20 3.33 3hckA10 HIS 87 HD2 0.25 0.16 -0.56 -0.04 6.97 6.78 3hckA10 HIS 87 HE1 0.08 -0.04 -0.01 -0.04 7.75 7.74 3hckA10 TYR 88 H 0.02 0.34 -0.51 -0.55 8.29 7.60 3hckA10 TYR 88 HA -0.01 0.34 0.48 -0.75 4.56 4.62 3hckA10 TYR 88 HB2 -0.35 0.12 0.08 -0.04 3.06 2.87 3hckA10 TYR 88 HB3 -0.30 -0.10 -0.04 -0.04 2.98 2.50 3hckA10 TYR 88 HD2 -0.19 -0.05 -0.14 -0.04 7.15 6.72 3hckA10 TYR 88 HE2 -0.29 -0.04 -0.04 -0.04 6.85 6.44 3hckA10 LYS 89 H -0.04 0.21 -0.42 -0.55 8.42 7.62 3hckA10 LYS 89 HA -0.06 0.12 0.51 -0.75 4.32 4.13 3hckA10 LYS 89 HB2 -0.06 -0.01 0.24 -0.04 1.87 2.00 3hckA10 LYS 89 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 3hckA10 LYS 89 HG2 -0.17 -0.09 -0.11 -0.04 1.46 1.05 3hckA10 LYS 89 HG3 -0.16 0.09 -0.02 -0.04 1.46 1.33 3hckA10 LYS 89 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 3hckA10 LYS 89 HD3 0.11 0.08 -0.18 -0.04 1.68 1.65 3hckA10 LYS 89 HE2 0.23 -0.05 -0.08 -0.04 2.99 3.04 3hckA10 LYS 89 HE3 0.04 -0.06 -0.12 -0.04 2.99 2.81 3hckA10 LYS 90 H -0.01 0.33 -0.33 -0.55 8.42 7.86 3hckA10 LYS 90 HA -0.03 0.07 0.59 -0.75 4.32 4.20 3hckA10 LYS 90 HB2 -0.08 0.11 0.12 -0.04 1.87 1.98 3hckA10 LYS 90 HB3 -0.08 -0.08 0.01 -0.04 1.79 1.60 3hckA10 LYS 90 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 3hckA10 LYS 90 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 3hckA10 LYS 90 HD2 -0.03 0.02 -0.16 -0.04 1.69 1.47 3hckA10 LYS 90 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 3hckA10 LYS 90 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3hckA10 LYS 90 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3hckA10 GLY 91 H -0.00 0.35 -0.27 -0.55 8.43 7.96 3hckA10 GLY 91 HA2 -0.03 -0.00 0.32 -0.51 4.01 3.78 3hckA10 GLY 91 HA3 -0.03 0.00 0.35 -0.51 4.01 3.82 3hckA10 ASN 92 H -0.06 0.11 0.05 -0.55 8.53 8.08 3hckA10 ASN 92 HA -0.24 0.15 0.27 -0.75 4.76 4.18 3hckA10 ASN 92 HB2 -0.15 -0.03 -0.34 -0.04 2.88 2.32 3hckA10 ASN 92 HB3 -0.11 -0.03 -0.56 -0.04 2.79 2.04 3hckA10 ASN 92 HD21 -0.06 0.45 -0.23 -0.04 7.03 7.15 3hckA10 ASN 92 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 3hckA10 ASP 93 H -0.03 0.06 -0.17 -0.55 8.40 7.72 3hckA10 ASP 93 HA 0.03 0.00 0.23 -0.75 4.63 4.13 3hckA10 ASP 93 HB2 0.14 0.03 -0.24 -0.04 2.71 2.61 3hckA10 ASP 93 HB3 0.42 0.14 -0.04 -0.04 2.70 3.18 3hckA10 GLY 94 H -0.07 0.08 -0.47 -0.55 8.43 7.42 3hckA10 GLY 94 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.71 3hckA10 GLY 94 HA3 -0.08 0.14 0.64 -0.51 4.01 4.21 3hckA10 LEU 95 H -0.29 0.37 -0.19 -0.55 8.37 7.72 3hckA10 LEU 95 HA -0.24 0.08 0.36 -0.75 4.35 3.80 3hckA10 LEU 95 HB2 -0.30 0.05 -0.02 -0.04 1.64 1.32 3hckA10 LEU 95 HB3 -0.28 -0.11 0.16 -0.04 1.64 1.37 3hckA10 LEU 95 HG -0.76 0.12 0.04 -0.04 1.64 1.00 3hckA10 LEU 95 HD13 -1.00 0.03 -0.01 -0.04 0.93 -0.09 3hckA10 LEU 95 HD23 -0.78 -0.01 -0.06 -0.04 0.89 0.00 3hckA10 CYS 96 H -0.06 0.10 0.15 -0.55 8.50 8.15 3hckA10 CYS 96 HA -0.02 0.20 0.67 -0.75 4.58 4.67 3hckA10 CYS 96 HB2 0.02 0.02 0.08 -0.04 2.97 3.05 3hckA10 CYS 96 HB3 0.03 0.01 0.07 -0.04 2.97 3.03 3hckA10 GLN 97 H -0.06 0.10 0.06 -0.55 8.47 8.02 3hckA10 GLN 97 HA -0.03 0.14 0.77 -0.75 4.36 4.48 3hckA10 GLN 97 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 3hckA10 GLN 97 HB3 -0.00 0.08 0.07 -0.04 2.02 2.12 3hckA10 GLN 97 HG2 0.00 0.17 -0.08 -0.04 2.40 2.45 3hckA10 GLN 97 HG3 0.01 -0.18 -0.50 -0.04 2.39 1.68 3hckA10 GLN 97 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 3hckA10 GLN 97 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3hckA10 LYS 98 H -0.04 0.10 0.09 -0.55 8.42 8.01 3hckA10 LYS 98 HA -0.11 0.06 0.34 -0.75 4.32 3.85 3hckA10 LYS 98 HB2 -0.04 0.25 -0.02 -0.04 1.87 2.02 3hckA10 LYS 98 HB3 -0.04 -0.26 0.10 -0.04 1.79 1.54 3hckA10 LYS 98 HG2 -0.02 -0.13 -0.03 -0.04 1.46 1.24 3hckA10 LYS 98 HG3 -0.02 0.22 -0.23 -0.04 1.46 1.39 3hckA10 LYS 98 HD2 -0.01 0.10 -0.03 -0.04 1.69 1.71 3hckA10 LYS 98 HD3 -0.02 -0.09 0.03 -0.04 1.68 1.55 3hckA10 LYS 98 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 3hckA10 LYS 98 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3hckA10 LEU 99 H -0.08 0.56 0.10 -0.55 8.37 8.40 3hckA10 LEU 99 HA -0.02 0.11 0.67 -0.75 4.35 4.35 3hckA10 LEU 99 HB2 -0.20 0.03 -0.34 -0.04 1.64 1.09 3hckA10 LEU 99 HB3 -0.35 0.00 -0.18 -0.04 1.64 1.08 3hckA10 LEU 99 HG -0.18 -0.01 -0.13 -0.04 1.64 1.27 3hckA10 LEU 99 HD13 -0.99 -0.01 -0.10 -0.04 0.93 -0.21 3hckA10 LEU 99 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 3hckA10 SER 100 H 0.11 0.51 0.23 -0.55 8.46 8.77 3hckA10 SER 100 HA 0.05 0.18 0.84 -0.75 4.49 4.80 3hckA10 SER 100 HB2 0.06 -0.02 0.03 -0.04 3.95 3.97 3hckA10 SER 100 HB3 0.05 -0.03 0.08 -0.04 3.93 3.99 3hckA10 VAL 101 H 0.17 0.26 0.12 -0.55 8.24 8.23 3hckA10 VAL 101 HA 0.21 0.20 0.81 -0.75 4.13 4.60 3hckA10 VAL 101 HB 0.09 0.12 0.02 -0.04 2.12 2.31 3hckA10 VAL 101 HG13 0.08 0.03 -0.16 -0.04 0.97 0.88 3hckA10 VAL 101 HG23 0.07 -0.03 -0.08 -0.04 0.95 0.86 3hckA10 PRO 102 HA -0.77 0.13 0.73 -0.51 4.44 4.02 3hckA10 PRO 102 HB2 -0.01 0.46 -0.04 -0.04 2.28 2.65 3hckA10 PRO 102 HB3 -0.26 -0.12 0.09 -0.04 2.02 1.69 3hckA10 PRO 102 HG2 0.12 0.00 -0.05 -0.04 2.03 2.06 3hckA10 PRO 102 HG3 0.29 -0.06 -0.06 -0.04 2.03 2.15 3hckA10 PRO 102 HD2 0.12 0.10 0.17 -0.04 3.68 4.04 3hckA10 PRO 102 HD3 0.26 0.16 0.16 -0.04 3.65 4.19 3hckA10 CYS 103 H -0.28 0.43 0.40 -0.55 8.50 8.50 3hckA10 CYS 103 HA -0.04 -0.03 0.36 -0.75 4.58 4.11 3hckA10 CYS 103 HB2 -0.30 -0.01 0.06 -0.04 2.97 2.68 3hckA10 CYS 103 HB3 -0.04 0.00 0.02 -0.04 2.97 2.91 3hckA10 MET 104 H 0.04 0.08 0.17 -0.55 8.47 8.22 3hckA10 MET 104 HA 0.05 0.17 0.62 -0.75 4.52 4.61 3hckA10 MET 104 HB2 0.04 -0.02 0.03 -0.04 2.15 2.16 3hckA10 MET 104 HB3 0.03 -0.06 0.06 -0.04 2.03 2.02 3hckA10 MET 104 HG2 0.03 0.06 0.01 -0.04 2.63 2.70 3hckA10 MET 104 HG3 0.02 0.25 0.13 -0.04 2.56 2.92 3hckA10 MET 104 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 3hckA10 SER 105 H 0.02 0.13 0.12 -0.55 8.46 8.19 3hckA10 SER 105 HA -0.03 0.11 0.50 -0.75 4.49 4.32 3hckA10 SER 105 HB2 -0.03 0.01 0.16 -0.04 3.95 4.05 3hckA10 SER 105 HB3 -0.02 -0.01 0.23 -0.04 3.93 4.09 3hckA10 SER 106 H 0.10 0.39 0.23 -0.55 8.46 8.63 3hckA10 SER 106 HA 0.02 0.18 0.94 -0.75 4.49 4.88 3hckA10 SER 106 HB2 0.08 0.02 0.07 -0.04 3.95 4.08 3hckA10 SER 106 HB3 0.04 -0.05 -0.03 -0.04 3.93 3.84 3hckA10 LYS 107 H 0.01 0.31 0.03 -0.55 8.42 8.21 3hckA10 LYS 107 HA 0.01 0.11 0.24 -0.75 4.32 3.92 3hckA10 LYS 107 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 3hckA10 LYS 107 HB3 -0.01 0.22 -0.16 -0.04 1.79 1.80 3hckA10 LYS 107 HG2 -0.02 0.00 -0.25 -0.04 1.46 1.15 3hckA10 LYS 107 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 3hckA10 LYS 107 HD2 -0.06 0.02 -0.12 -0.04 1.69 1.49 3hckA10 LYS 107 HD3 -0.05 0.02 -0.13 -0.04 1.68 1.48 3hckA10 LYS 107 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 3hckA10 LYS 107 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89