============================================================================= 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 -9.296 -2.237 -10.461 -99.200 -91.000 TRP6 6 1.020 -11.154 -3.668 -10.358 -99.200 -91.000 PHE 7 1.000 -16.441 -1.972 -6.898 -99.200 -91.000 PHE 8 1.000 -14.778 5.493 -9.245 -99.200 -91.000 PHE 30 1.000 -8.625 -0.342 -16.153 -99.200 -91.000 TYR 42 0.840 -19.622 -6.331 -10.444 -99.200 -91.000 TYR 49 0.840 -10.788 12.033 -30.288 -99.200 -91.000 HIS 59 0.900 -20.318 3.929 -21.541 -99.200 -91.000 TYR 60 0.840 -16.156 -2.470 -23.795 -99.200 -91.000 PHE 70 1.000 -17.515 -11.578 -11.355 -99.200 -91.000 TYR 71 0.840 -20.104 -14.320 -19.779 -99.200 -91.000 PHE 78 1.000 -10.761 -12.570 -18.708 -99.200 -91.000 HIS 87 0.900 -5.541 -12.324 -21.535 -99.200 -91.000 TYR 88 0.840 -10.690 -7.111 -20.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hckA12 MET 1 HA 0.00 -0.15 0.22 -0.75 4.52 3.84 3hckA12 MET 1 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 3hckA12 MET 1 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.93 3hckA12 MET 1 HG2 0.00 -0.02 0.04 -0.04 2.63 2.61 3hckA12 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 3hckA12 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 3hckA12 GLU 2 H 0.01 0.01 0.05 -0.55 8.60 8.12 3hckA12 GLU 2 HA 0.01 -0.06 0.42 -0.75 4.29 3.91 3hckA12 GLU 2 HB2 0.02 -0.06 -0.31 -0.04 2.09 1.69 3hckA12 GLU 2 HB3 0.02 0.09 0.09 -0.04 1.99 2.16 3hckA12 GLU 2 HG2 0.04 0.06 0.06 -0.04 2.34 2.46 3hckA12 GLU 2 HG3 0.03 -0.04 0.09 -0.04 2.34 2.38 3hckA12 THR 3 H 0.02 0.17 0.19 -0.55 8.28 8.11 3hckA12 THR 3 HA -0.00 0.23 0.73 -0.75 4.39 4.59 3hckA12 THR 3 HB -0.04 -0.06 0.03 -0.04 4.32 4.20 3hckA12 THR 3 HG23 -0.02 0.03 -0.28 -0.04 1.22 0.91 3hckA12 GLU 4 H -0.06 0.22 0.03 -0.55 8.60 8.25 3hckA12 GLU 4 HA 0.07 0.18 0.82 -0.75 4.29 4.61 3hckA12 GLU 4 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 3hckA12 GLU 4 HB3 0.19 -0.08 0.07 -0.04 1.99 2.12 3hckA12 GLU 4 HG2 0.11 0.02 -0.66 -0.04 2.34 1.77 3hckA12 GLU 4 HG3 0.24 -0.03 -0.08 -0.04 2.34 2.43 3hckA12 GLU 5 H -0.09 0.28 -0.04 -0.55 8.60 8.20 3hckA12 GLU 5 HA -0.40 0.22 1.00 -0.75 4.29 4.36 3hckA12 GLU 5 HB2 -0.16 -0.01 0.01 -0.04 2.09 1.89 3hckA12 GLU 5 HB3 -0.31 0.07 0.13 -0.04 1.99 1.85 3hckA12 GLU 5 HG2 -0.28 0.06 0.05 -0.04 2.34 2.13 3hckA12 GLU 5 HG3 -0.19 -0.03 -0.14 -0.04 2.34 1.94 3hckA12 TRP 6 H -0.75 0.10 -0.22 -0.55 7.97 6.56 3hckA12 TRP 6 HA -0.12 0.20 0.65 -0.75 4.62 4.59 3hckA12 TRP 6 HB2 0.08 -0.03 0.08 -0.04 3.23 3.32 3hckA12 TRP 6 HB3 -0.17 0.04 0.13 -0.04 3.23 3.18 3hckA12 TRP 6 HD1 0.04 0.04 0.01 -0.04 7.22 7.28 3hckA12 TRP 6 HE1 0.02 0.03 -0.02 -0.04 10.20 10.19 3hckA12 TRP 6 HE3 0.20 -0.04 -0.44 -0.04 7.59 7.27 3hckA12 TRP 6 HZ2 -0.07 -0.03 -0.08 -0.04 7.44 7.21 3hckA12 TRP 6 HZ3 0.04 -0.03 -0.12 -0.04 7.13 6.98 3hckA12 TRP 6 HH2 -0.19 -0.08 -0.11 -0.04 7.19 6.76 3hckA12 PHE 7 H -0.65 0.03 -0.12 -0.55 8.34 7.05 3hckA12 PHE 7 HA 0.18 0.23 0.83 -0.75 4.62 5.11 3hckA12 PHE 7 HB2 -0.62 -0.06 -0.02 -0.04 3.15 2.41 3hckA12 PHE 7 HB3 -0.85 -0.01 0.08 -0.04 3.06 2.24 3hckA12 PHE 7 HD2 -0.03 -0.03 -0.13 -0.04 7.28 7.04 3hckA12 PHE 7 HE2 0.03 -0.07 -0.08 -0.04 7.38 7.22 3hckA12 PHE 7 HZ 0.02 -0.06 -0.05 -0.04 7.32 7.19 3hckA12 PHE 8 H -0.17 0.47 0.34 -0.55 8.34 8.42 3hckA12 PHE 8 HA -0.44 0.21 0.92 -0.75 4.62 4.56 3hckA12 PHE 8 HB2 -0.15 0.08 0.10 -0.04 3.15 3.14 3hckA12 PHE 8 HB3 -0.19 -0.02 -0.07 -0.04 3.06 2.73 3hckA12 PHE 8 HD2 -0.08 0.02 -0.05 -0.04 7.28 7.13 3hckA12 PHE 8 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 3hckA12 PHE 8 HZ -0.05 0.11 -0.00 -0.04 7.32 7.34 3hckA12 LYS 9 H -0.12 0.25 0.14 -0.55 8.42 8.14 3hckA12 LYS 9 HA -0.22 0.13 0.99 -0.75 4.32 4.47 3hckA12 LYS 9 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.85 3hckA12 LYS 9 HB3 -0.19 0.03 -0.08 -0.04 1.79 1.51 3hckA12 LYS 9 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 3hckA12 LYS 9 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.33 3hckA12 LYS 9 HD2 -0.16 -0.02 0.03 -0.04 1.69 1.49 3hckA12 LYS 9 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 3hckA12 LYS 9 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3hckA12 LYS 9 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 3hckA12 GLY 10 H -0.03 0.14 0.14 -0.55 8.43 8.13 3hckA12 GLY 10 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 3hckA12 GLY 10 HA3 -0.02 0.04 0.36 -0.51 4.01 3.88 3hckA12 ILE 11 H -0.04 0.08 -0.20 -0.55 8.25 7.55 3hckA12 ILE 11 HA -0.07 0.22 0.87 -0.75 4.18 4.45 3hckA12 ILE 11 HB -0.05 -0.03 -0.26 -0.04 1.89 1.51 3hckA12 ILE 11 HG12 -0.22 -0.16 0.01 -0.04 1.49 1.09 3hckA12 ILE 11 HG13 -0.18 0.11 -0.04 -0.04 1.21 1.06 3hckA12 ILE 11 HG23 -0.06 0.02 -0.27 -0.04 0.93 0.58 3hckA12 ILE 11 HD13 -0.87 0.01 -0.09 -0.04 0.88 -0.10 3hckA12 SER 12 H -0.08 0.14 0.14 -0.55 8.46 8.12 3hckA12 SER 12 HA -0.03 0.31 0.96 -0.75 4.49 4.98 3hckA12 SER 12 HB2 -0.03 0.05 0.14 -0.04 3.95 4.07 3hckA12 SER 12 HB3 -0.04 0.17 0.01 -0.04 3.93 4.04 3hckA12 ARG 13 H -0.02 0.22 0.16 -0.55 8.46 8.27 3hckA12 ARG 13 HA 0.02 0.19 0.41 -0.75 4.34 4.21 3hckA12 ARG 13 HB2 -0.01 0.03 0.09 -0.04 1.90 1.96 3hckA12 ARG 13 HB3 -0.03 0.01 0.03 -0.04 1.80 1.77 3hckA12 ARG 13 HG2 0.05 0.04 0.03 -0.04 1.67 1.75 3hckA12 ARG 13 HG3 -0.09 0.04 -0.02 -0.04 1.67 1.57 3hckA12 ARG 13 HD2 -0.04 -0.04 -0.38 -0.04 3.22 2.72 3hckA12 ARG 13 HD3 -0.09 0.05 -0.05 -0.04 3.22 3.09 3hckA12 LYS 14 H -0.02 0.04 -0.11 -0.55 8.42 7.77 3hckA12 LYS 14 HA -0.01 0.23 0.58 -0.75 4.32 4.36 3hckA12 LYS 14 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.83 3hckA12 LYS 14 HB3 -0.02 0.09 -0.02 -0.04 1.79 1.80 3hckA12 LYS 14 HG2 -0.02 0.09 -0.00 -0.04 1.46 1.48 3hckA12 LYS 14 HG3 -0.03 -0.07 -0.06 -0.04 1.46 1.26 3hckA12 LYS 14 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3hckA12 LYS 14 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 3hckA12 LYS 14 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 3hckA12 LYS 14 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3hckA12 ASP 15 H -0.04 -0.03 -0.21 -0.55 8.40 7.58 3hckA12 ASP 15 HA -0.05 0.18 0.48 -0.75 4.63 4.48 3hckA12 ASP 15 HB2 -0.08 -0.17 0.15 -0.04 2.71 2.56 3hckA12 ASP 15 HB3 -0.11 0.11 -0.00 -0.04 2.70 2.65 3hckA12 ALA 16 H -0.06 0.40 -0.28 -0.55 8.40 7.91 3hckA12 ALA 16 HA -0.19 0.10 0.45 -0.75 4.34 3.95 3hckA12 ALA 16 HB3 -0.06 0.00 -0.00 -0.04 1.41 1.31 3hckA12 GLU 17 H -0.01 0.14 -0.62 -0.55 8.60 7.56 3hckA12 GLU 17 HA 0.01 0.13 0.51 -0.75 4.29 4.18 3hckA12 GLU 17 HB2 0.02 0.06 0.18 -0.04 2.09 2.31 3hckA12 GLU 17 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.95 3hckA12 GLU 17 HG2 0.19 -0.02 -0.03 -0.04 2.34 2.44 3hckA12 GLU 17 HG3 0.17 0.19 0.06 -0.04 2.34 2.72 3hckA12 ARG 18 H -0.04 0.19 -0.42 -0.55 8.46 7.64 3hckA12 ARG 18 HA -0.02 0.13 0.52 -0.75 4.34 4.23 3hckA12 ARG 18 HB2 -0.04 0.07 0.11 -0.04 1.90 1.99 3hckA12 ARG 18 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 3hckA12 ARG 18 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.60 3hckA12 ARG 18 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 3hckA12 ARG 18 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.16 3hckA12 ARG 18 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 3hckA12 GLN 19 H -0.07 0.22 -0.36 -0.55 8.47 7.72 3hckA12 GLN 19 HA -0.04 0.10 0.56 -0.75 4.36 4.22 3hckA12 GLN 19 HB2 -0.17 0.04 0.09 -0.04 2.15 2.08 3hckA12 GLN 19 HB3 -0.10 0.01 0.01 -0.04 2.02 1.90 3hckA12 GLN 19 HG2 -0.08 -0.03 -0.01 -0.04 2.40 2.23 3hckA12 GLN 19 HG3 -0.15 0.23 0.07 -0.04 2.39 2.50 3hckA12 GLN 19 HE21 -0.53 -0.02 -0.09 -0.04 6.97 6.29 3hckA12 GLN 19 HE22 -1.15 -0.01 -0.04 -0.04 7.69 6.46 3hckA12 LEU 20 H -0.04 0.18 -0.37 -0.55 8.37 7.59 3hckA12 LEU 20 HA -0.01 0.11 0.52 -0.75 4.35 4.22 3hckA12 LEU 20 HB2 -0.03 0.07 0.09 -0.04 1.64 1.73 3hckA12 LEU 20 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.44 3hckA12 LEU 20 HG -0.02 -0.04 -0.13 -0.04 1.64 1.41 3hckA12 LEU 20 HD13 -0.06 -0.02 -0.25 -0.04 0.93 0.55 3hckA12 LEU 20 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.74 3hckA12 LEU 21 H -0.01 0.23 -0.32 -0.55 8.37 7.72 3hckA12 LEU 21 HA 0.01 0.09 0.50 -0.75 4.35 4.19 3hckA12 LEU 21 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 3hckA12 LEU 21 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 3hckA12 LEU 21 HG 0.00 -0.07 -0.11 -0.04 1.64 1.42 3hckA12 LEU 21 HD13 0.00 -0.06 -0.05 -0.04 0.93 0.78 3hckA12 LEU 21 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 3hckA12 ALA 22 H -0.01 -0.04 -0.74 -0.55 8.40 7.07 3hckA12 ALA 22 HA -0.00 0.01 0.33 -0.75 4.34 3.93 3hckA12 ALA 22 HB3 -0.01 -0.06 0.09 -0.04 1.41 1.39 3hckA12 PRO 23 HA 0.01 0.23 0.53 -0.51 4.44 4.70 3hckA12 PRO 23 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 3hckA12 PRO 23 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3hckA12 PRO 23 HG2 0.00 0.00 0.05 -0.04 2.03 2.05 3hckA12 PRO 23 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 3hckA12 PRO 23 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 3hckA12 PRO 23 HD3 0.00 0.14 0.21 -0.04 3.65 3.96 3hckA12 GLY 24 H 0.01 0.03 -0.18 -0.55 8.43 7.73 3hckA12 GLY 24 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 3hckA12 GLY 24 HA3 0.01 -0.06 0.21 -0.51 4.01 3.67 3hckA12 ASN 25 H 0.01 0.13 -0.43 -0.55 8.53 7.69 3hckA12 ASN 25 HA 0.01 0.12 0.76 -0.75 4.76 4.89 3hckA12 ASN 25 HB2 0.01 0.21 -0.01 -0.04 2.88 3.05 3hckA12 ASN 25 HB3 0.02 -0.07 0.08 -0.04 2.79 2.77 3hckA12 ASN 25 HD21 0.01 0.39 0.11 -0.04 7.03 7.49 3hckA12 ASN 25 HD22 0.02 -0.15 -0.01 -0.04 7.74 7.56 3hckA12 MET 26 H 0.02 0.16 0.16 -0.55 8.47 8.26 3hckA12 MET 26 HA 0.03 0.23 0.64 -0.75 4.52 4.66 3hckA12 MET 26 HB2 0.02 -0.08 0.08 -0.04 2.15 2.13 3hckA12 MET 26 HB3 0.02 0.15 -0.28 -0.04 2.03 1.88 3hckA12 MET 26 HG2 0.02 -0.11 -0.13 -0.04 2.63 2.38 3hckA12 MET 26 HG3 0.02 0.08 -0.18 -0.04 2.56 2.43 3hckA12 MET 26 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 3hckA12 LEU 27 H 0.04 0.14 0.10 -0.55 8.37 8.10 3hckA12 LEU 27 HA 0.06 -0.01 0.33 -0.75 4.35 3.98 3hckA12 LEU 27 HB2 0.02 -0.01 0.14 -0.04 1.64 1.76 3hckA12 LEU 27 HB3 0.03 0.04 -0.00 -0.04 1.64 1.67 3hckA12 LEU 27 HG 0.10 0.01 -0.14 -0.04 1.64 1.57 3hckA12 LEU 27 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 3hckA12 LEU 27 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 3hckA12 GLY 28 H 0.07 0.15 0.27 -0.55 8.43 8.37 3hckA12 GLY 28 HA2 0.08 0.07 0.41 -0.51 4.01 4.06 3hckA12 GLY 28 HA3 0.07 0.18 0.92 -0.51 4.01 4.66 3hckA12 SER 29 H 0.06 0.59 0.24 -0.55 8.46 8.81 3hckA12 SER 29 HA 0.04 0.40 0.74 -0.75 4.49 4.92 3hckA12 SER 29 HB2 0.03 -0.03 0.16 -0.04 3.95 4.06 3hckA12 SER 29 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.87 3hckA12 PHE 30 H -0.19 0.41 0.40 -0.55 8.34 8.41 3hckA12 PHE 30 HA 0.06 0.21 1.19 -0.75 4.62 5.32 3hckA12 PHE 30 HB2 0.07 -0.03 0.05 -0.04 3.15 3.20 3hckA12 PHE 30 HB3 0.06 0.04 -0.04 -0.04 3.06 3.08 3hckA12 PHE 30 HD2 0.03 0.06 -0.17 -0.04 7.28 7.15 3hckA12 PHE 30 HE2 -0.20 -0.01 -0.28 -0.04 7.38 6.85 3hckA12 PHE 30 HZ -0.19 0.00 -0.08 -0.04 7.32 7.01 3hckA12 MET 31 H 0.25 0.81 0.46 -0.55 8.47 9.45 3hckA12 MET 31 HA 0.26 0.12 0.91 -0.75 4.52 5.06 3hckA12 MET 31 HB2 0.28 0.06 0.08 -0.04 2.15 2.53 3hckA12 MET 31 HB3 0.15 0.01 -0.07 -0.04 2.03 2.08 3hckA12 MET 31 HG2 0.04 0.01 -0.09 -0.04 2.63 2.56 3hckA12 MET 31 HG3 0.10 0.04 0.21 -0.04 2.56 2.87 3hckA12 MET 31 HE3 -0.21 -0.01 -0.05 -0.04 2.10 1.79 3hckA12 ILE 32 H 0.49 0.70 0.36 -0.55 8.25 9.25 3hckA12 ILE 32 HA 0.31 0.18 1.12 -0.75 4.18 5.03 3hckA12 ILE 32 HB 0.81 -0.02 -0.02 -0.04 1.89 2.62 3hckA12 ILE 32 HG12 0.18 -0.02 -0.09 -0.04 1.49 1.52 3hckA12 ILE 32 HG13 0.33 -0.03 -0.40 -0.04 1.21 1.06 3hckA12 ILE 32 HG23 0.50 -0.02 -0.11 -0.04 0.93 1.25 3hckA12 ILE 32 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.55 3hckA12 ARG 33 H 0.30 0.54 0.32 -0.55 8.46 9.06 3hckA12 ARG 33 HA 0.19 0.15 0.80 -0.75 4.34 4.72 3hckA12 ARG 33 HB2 0.04 -0.03 -0.00 -0.04 1.90 1.87 3hckA12 ARG 33 HB3 0.10 0.03 -0.26 -0.04 1.80 1.63 3hckA12 ARG 33 HG2 0.13 0.18 -0.04 -0.04 1.67 1.89 3hckA12 ARG 33 HG3 0.09 -0.03 -0.36 -0.04 1.67 1.32 3hckA12 ARG 33 HD2 0.02 0.04 -0.31 -0.04 3.22 2.93 3hckA12 ARG 33 HD3 0.01 -0.02 -0.29 -0.04 3.22 2.88 3hckA12 ASP 34 H 0.05 0.19 0.20 -0.55 8.40 8.29 3hckA12 ASP 34 HA -0.34 0.08 0.83 -0.75 4.63 4.44 3hckA12 ASP 34 HB2 -0.04 -0.02 0.13 -0.04 2.71 2.73 3hckA12 ASP 34 HB3 -0.06 0.01 0.07 -0.04 2.70 2.67 3hckA12 SER 35 H -0.13 0.61 0.33 -0.55 8.46 8.73 3hckA12 SER 35 HA -0.00 0.01 0.34 -0.75 4.49 4.09 3hckA12 SER 35 HB2 0.01 0.10 0.01 -0.04 3.95 4.02 3hckA12 SER 35 HB3 -0.02 0.07 -0.20 -0.04 3.93 3.74 3hckA12 GLU 36 H -0.01 -0.01 0.14 -0.55 8.60 8.18 3hckA12 GLU 36 HA -0.01 0.24 0.83 -0.75 4.29 4.60 3hckA12 GLU 36 HB2 -0.01 0.11 0.05 -0.04 2.09 2.20 3hckA12 GLU 36 HB3 -0.01 -0.10 0.16 -0.04 1.99 2.00 3hckA12 GLU 36 HG2 -0.01 -0.03 -0.13 -0.04 2.34 2.13 3hckA12 GLU 36 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 3hckA12 THR 37 H -0.00 -0.04 0.11 -0.55 8.28 7.80 3hckA12 THR 37 HA -0.00 0.20 0.68 -0.75 4.39 4.52 3hckA12 THR 37 HB 0.00 0.07 0.04 -0.04 4.32 4.40 3hckA12 THR 37 HG23 -0.00 0.01 0.03 -0.04 1.22 1.21 3hckA12 THR 38 H 0.01 0.01 -0.01 -0.55 8.28 7.73 3hckA12 THR 38 HA 0.01 0.21 0.64 -0.75 4.39 4.50 3hckA12 THR 38 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 3hckA12 THR 38 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 3hckA12 LYS 39 H 0.01 0.46 -0.32 -0.55 8.42 8.01 3hckA12 LYS 39 HA -0.01 0.07 0.21 -0.75 4.32 3.84 3hckA12 LYS 39 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 3hckA12 LYS 39 HB3 0.00 0.12 -0.01 -0.04 1.79 1.87 3hckA12 LYS 39 HG2 0.01 0.09 0.05 -0.04 1.46 1.57 3hckA12 LYS 39 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 3hckA12 LYS 39 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.52 3hckA12 LYS 39 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3hckA12 LYS 39 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 3hckA12 LYS 39 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hckA12 GLY 40 H 0.00 0.14 0.14 -0.55 8.43 8.16 3hckA12 GLY 40 HA2 0.08 -0.01 0.36 -0.51 4.01 3.94 3hckA12 GLY 40 HA3 0.05 0.17 0.67 -0.51 4.01 4.39 3hckA12 SER 41 H 0.03 0.30 -0.26 -0.55 8.46 7.99 3hckA12 SER 41 HA 0.18 0.22 1.07 -0.75 4.49 5.21 3hckA12 SER 41 HB2 0.05 0.07 0.09 -0.04 3.95 4.12 3hckA12 SER 41 HB3 0.08 0.02 0.07 -0.04 3.93 4.06 3hckA12 TYR 42 H 0.35 0.44 0.32 -0.55 8.29 8.85 3hckA12 TYR 42 HA 0.13 0.10 1.05 -0.75 4.56 5.08 3hckA12 TYR 42 HB2 0.18 0.12 0.16 -0.04 3.06 3.48 3hckA12 TYR 42 HB3 0.14 -0.02 -0.00 -0.04 2.98 3.06 3hckA12 TYR 42 HD2 0.22 0.04 -0.16 -0.04 7.15 7.21 3hckA12 TYR 42 HE2 0.12 0.02 -0.10 -0.04 6.85 6.85 3hckA12 SER 43 H 0.24 0.73 0.34 -0.55 8.46 9.22 3hckA12 SER 43 HA 0.17 0.11 1.01 -0.75 4.49 5.03 3hckA12 SER 43 HB2 0.12 -0.04 0.01 -0.04 3.95 3.99 3hckA12 SER 43 HB3 0.12 0.13 0.06 -0.04 3.93 4.19 3hckA12 LEU 44 H 0.20 0.30 0.12 -0.55 8.37 8.44 3hckA12 LEU 44 HA 0.21 0.16 0.94 -0.75 4.35 4.90 3hckA12 LEU 44 HB2 0.14 -0.04 -0.04 -0.04 1.64 1.66 3hckA12 LEU 44 HB3 0.27 -0.06 -0.01 -0.04 1.64 1.80 3hckA12 LEU 44 HG 0.32 -0.01 -0.27 -0.04 1.64 1.64 3hckA12 LEU 44 HD13 0.22 0.05 -0.06 -0.04 0.93 1.09 3hckA12 LEU 44 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.81 3hckA12 SER 45 H 0.17 0.69 0.40 -0.55 8.46 9.16 3hckA12 SER 45 HA -0.17 0.19 1.01 -0.75 4.49 4.77 3hckA12 SER 45 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 3hckA12 SER 45 HB3 -0.35 0.08 0.04 -0.04 3.93 3.66 3hckA12 VAL 46 H -0.16 0.48 0.23 -0.55 8.24 8.24 3hckA12 VAL 46 HA 0.10 0.24 1.08 -0.75 4.13 4.80 3hckA12 VAL 46 HB 0.14 -0.06 -0.05 -0.04 2.12 2.11 3hckA12 VAL 46 HG13 0.17 0.06 -0.06 -0.04 0.97 1.09 3hckA12 VAL 46 HG23 0.27 -0.03 -0.27 -0.04 0.95 0.89 3hckA12 ARG 47 H 0.07 0.40 0.24 -0.55 8.46 8.62 3hckA12 ARG 47 HA -0.00 0.12 0.85 -0.75 4.34 4.55 3hckA12 ARG 47 HB2 0.03 0.11 0.08 -0.04 1.90 2.07 3hckA12 ARG 47 HB3 0.05 -0.20 0.13 -0.04 1.80 1.74 3hckA12 ARG 47 HG2 0.07 -0.18 -0.17 -0.04 1.67 1.35 3hckA12 ARG 47 HG3 0.05 0.17 0.17 -0.04 1.67 2.02 3hckA12 ARG 47 HD2 0.03 0.14 -0.15 -0.04 3.22 3.20 3hckA12 ARG 47 HD3 0.04 -0.05 -0.21 -0.04 3.22 2.96 3hckA12 ASP 48 H 0.03 0.84 0.42 -0.55 8.40 9.14 3hckA12 ASP 48 HA 0.08 0.14 0.77 -0.75 4.63 4.87 3hckA12 ASP 48 HB2 0.04 -0.01 -0.26 -0.04 2.71 2.44 3hckA12 ASP 48 HB3 0.03 -0.06 -0.20 -0.04 2.70 2.42 3hckA12 TYR 49 H 0.15 0.23 0.21 -0.55 8.29 8.32 3hckA12 TYR 49 HA 0.01 0.32 1.08 -0.75 4.56 5.22 3hckA12 TYR 49 HB2 0.01 -0.04 -0.14 -0.04 3.06 2.86 3hckA12 TYR 49 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.91 3hckA12 TYR 49 HD2 0.01 -0.06 -0.27 -0.04 7.15 6.79 3hckA12 TYR 49 HE2 0.01 0.02 -0.10 -0.04 6.85 6.73 3hckA12 ASP 50 H -0.53 0.75 0.39 -0.55 8.40 8.47 3hckA12 ASP 50 HA 0.10 0.30 1.00 -0.75 4.63 5.28 3hckA12 ASP 50 HB2 -0.06 0.10 -0.08 -0.04 2.71 2.63 3hckA12 ASP 50 HB3 -0.08 -0.40 0.12 -0.04 2.70 2.30 3hckA12 PRO 51 HA 0.19 0.16 0.45 -0.51 4.44 4.73 3hckA12 PRO 51 HB2 0.05 0.05 0.06 -0.04 2.28 2.41 3hckA12 PRO 51 HB3 0.08 0.05 0.09 -0.04 2.02 2.19 3hckA12 PRO 51 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 3hckA12 PRO 51 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 3hckA12 PRO 51 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 3hckA12 PRO 51 HD3 0.10 0.21 0.21 -0.04 3.65 4.14 3hckA12 ARG 52 H 0.01 -0.14 -0.54 -0.55 8.46 7.23 3hckA12 ARG 52 HA 0.01 0.27 0.90 -0.75 4.34 4.77 3hckA12 ARG 52 HB2 -0.00 -0.10 0.08 -0.04 1.90 1.83 3hckA12 ARG 52 HB3 -0.01 0.05 -0.06 -0.04 1.80 1.74 3hckA12 ARG 52 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 3hckA12 ARG 52 HG3 0.01 0.08 -0.14 -0.04 1.67 1.58 3hckA12 ARG 52 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 3hckA12 ARG 52 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hckA12 GLN 53 H -0.05 -0.07 0.01 -0.55 8.47 7.81 3hckA12 GLN 53 HA -0.05 0.16 0.58 -0.75 4.36 4.30 3hckA12 GLN 53 HB2 -0.10 -0.09 0.07 -0.04 2.15 2.00 3hckA12 GLN 53 HB3 -0.09 0.08 -0.06 -0.04 2.02 1.91 3hckA12 GLN 53 HG2 -0.03 -0.00 -0.08 -0.04 2.40 2.24 3hckA12 GLN 53 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.28 3hckA12 GLN 53 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3hckA12 GLN 53 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 3hckA12 GLY 54 H -0.29 -0.05 0.09 -0.55 8.43 7.64 3hckA12 GLY 54 HA2 -0.93 0.17 0.32 -0.51 4.01 3.07 3hckA12 GLY 54 HA3 -0.37 0.17 0.91 -0.51 4.01 4.21 3hckA12 ASP 55 H -0.30 0.18 0.15 -0.55 8.40 7.88 3hckA12 ASP 55 HA -0.20 0.08 0.67 -0.75 4.63 4.42 3hckA12 ASP 55 HB2 -0.05 -0.03 0.16 -0.04 2.71 2.76 3hckA12 ASP 55 HB3 0.00 0.09 0.04 -0.04 2.70 2.79 3hckA12 THR 56 H -0.04 0.74 0.54 -0.55 8.28 8.98 3hckA12 THR 56 HA -0.03 0.11 0.66 -0.75 4.39 4.37 3hckA12 THR 56 HB -0.02 -0.04 0.02 -0.04 4.32 4.24 3hckA12 THR 56 HG23 -0.13 0.07 -0.51 -0.04 1.22 0.61 3hckA12 VAL 57 H 0.04 0.22 0.14 -0.55 8.24 8.09 3hckA12 VAL 57 HA -0.04 0.12 1.07 -0.75 4.13 4.52 3hckA12 VAL 57 HB 0.10 -0.05 0.06 -0.04 2.12 2.19 3hckA12 VAL 57 HG13 -0.21 0.07 -0.11 -0.04 0.97 0.68 3hckA12 VAL 57 HG23 0.01 0.06 -0.31 -0.04 0.95 0.66 3hckA12 LYS 58 H -0.13 0.61 0.30 -0.55 8.42 8.65 3hckA12 LYS 58 HA 0.00 0.13 0.77 -0.75 4.32 4.47 3hckA12 LYS 58 HB2 -0.12 0.05 0.02 -0.04 1.87 1.78 3hckA12 LYS 58 HB3 -0.47 -0.02 -0.01 -0.04 1.79 1.25 3hckA12 LYS 58 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.19 3hckA12 LYS 58 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 3hckA12 LYS 58 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 3hckA12 LYS 58 HD3 -0.07 -0.00 -0.00 -0.04 1.68 1.56 3hckA12 LYS 58 HE2 -0.06 -0.03 0.12 -0.04 2.99 2.98 3hckA12 LYS 58 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 3hckA12 HIS 59 H -0.17 0.23 0.19 -0.55 8.41 8.12 3hckA12 HIS 59 HA -0.20 0.25 1.00 -0.75 4.63 4.92 3hckA12 HIS 59 HB2 -0.08 -0.06 0.05 -0.04 3.26 3.13 3hckA12 HIS 59 HB3 -0.04 0.07 0.07 -0.04 3.20 3.26 3hckA12 HIS 59 HD2 -0.02 -0.04 -0.10 -0.04 6.97 6.77 3hckA12 HIS 59 HE1 -0.04 0.06 -0.07 -0.04 7.75 7.65 3hckA12 TYR 60 H 0.07 0.65 0.26 -0.55 8.29 8.72 3hckA12 TYR 60 HA 0.08 0.21 0.98 -0.75 4.56 5.08 3hckA12 TYR 60 HB2 0.08 -0.09 -0.03 -0.04 3.06 2.99 3hckA12 TYR 60 HB3 0.08 0.06 0.07 -0.04 2.98 3.14 3hckA12 TYR 60 HD2 0.07 0.02 -0.12 -0.04 7.15 7.08 3hckA12 TYR 60 HE2 0.04 0.04 -0.10 -0.04 6.85 6.78 3hckA12 LYS 61 H 0.19 0.22 0.23 -0.55 8.42 8.50 3hckA12 LYS 61 HA 0.12 0.22 1.11 -0.75 4.32 5.01 3hckA12 LYS 61 HB2 0.07 -0.00 0.16 -0.04 1.87 2.06 3hckA12 LYS 61 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 3hckA12 LYS 61 HG2 0.08 0.00 -0.21 -0.04 1.46 1.29 3hckA12 LYS 61 HG3 0.06 -0.00 -0.02 -0.04 1.46 1.45 3hckA12 LYS 61 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 3hckA12 LYS 61 HD3 0.08 0.11 0.07 -0.04 1.68 1.90 3hckA12 LYS 61 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3hckA12 LYS 61 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 3hckA12 ILE 62 H 0.12 0.71 0.18 -0.55 8.25 8.72 3hckA12 ILE 62 HA -0.02 0.27 0.92 -0.75 4.18 4.59 3hckA12 ILE 62 HB 0.23 -0.09 -0.05 -0.04 1.89 1.94 3hckA12 ILE 62 HG12 -0.00 0.02 -0.22 -0.04 1.49 1.24 3hckA12 ILE 62 HG13 0.09 -0.04 -0.55 -0.04 1.21 0.68 3hckA12 ILE 62 HG23 0.15 0.01 -0.19 -0.04 0.93 0.86 3hckA12 ILE 62 HD13 0.10 -0.02 -0.23 -0.04 0.88 0.69 3hckA12 ARG 63 H -0.37 0.48 0.21 -0.55 8.46 8.23 3hckA12 ARG 63 HA -0.04 0.12 0.88 -0.75 4.34 4.54 3hckA12 ARG 63 HB2 -0.86 0.04 0.09 -0.04 1.90 1.13 3hckA12 ARG 63 HB3 -0.06 0.08 0.06 -0.04 1.80 1.84 3hckA12 ARG 63 HG2 -0.08 -0.10 -0.17 -0.04 1.67 1.28 3hckA12 ARG 63 HG3 -0.09 0.03 -0.01 -0.04 1.67 1.55 3hckA12 ARG 63 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 3hckA12 ARG 63 HD3 0.02 0.01 0.05 -0.04 3.22 3.26 3hckA12 THR 64 H -0.01 0.14 0.23 -0.55 8.28 8.10 3hckA12 THR 64 HA -0.08 0.18 0.91 -0.75 4.39 4.64 3hckA12 THR 64 HB -0.44 0.18 0.22 -0.04 4.32 4.24 3hckA12 THR 64 HG23 -0.20 -0.02 0.09 -0.04 1.22 1.04 3hckA12 LEU 65 H -0.05 0.20 0.06 -0.55 8.37 8.03 3hckA12 LEU 65 HA 0.03 0.24 0.83 -0.75 4.35 4.70 3hckA12 LEU 65 HB2 -0.04 -0.16 -0.05 -0.04 1.64 1.35 3hckA12 LEU 65 HB3 -0.08 -0.01 -0.07 -0.04 1.64 1.44 3hckA12 LEU 65 HG 0.03 0.02 -0.35 -0.04 1.64 1.29 3hckA12 LEU 65 HD13 -0.11 -0.02 -0.14 -0.04 0.93 0.62 3hckA12 LEU 65 HD23 -0.49 0.04 -0.12 -0.04 0.89 0.28 3hckA12 ASP 66 H -0.02 0.16 0.09 -0.55 8.40 8.08 3hckA12 ASP 66 HA -0.02 0.11 0.32 -0.75 4.63 4.29 3hckA12 ASP 66 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.77 3hckA12 ASP 66 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.64 3hckA12 ASN 67 H -0.04 0.02 -0.32 -0.55 8.53 7.64 3hckA12 ASN 67 HA -0.02 0.29 0.86 -0.75 4.76 5.13 3hckA12 ASN 67 HB2 -0.03 -0.06 0.06 -0.04 2.88 2.81 3hckA12 ASN 67 HB3 -0.02 0.02 0.18 -0.04 2.79 2.93 3hckA12 ASN 67 HD21 -0.02 -0.09 -0.18 -0.04 7.03 6.70 3hckA12 ASN 67 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.62 3hckA12 GLY 68 H -0.04 0.37 -0.34 -0.55 8.43 7.86 3hckA12 GLY 68 HA2 -0.02 0.17 0.60 -0.51 4.01 4.26 3hckA12 GLY 68 HA3 -0.03 -0.12 0.26 -0.51 4.01 3.61 3hckA12 GLY 69 H 0.01 0.02 -0.05 -0.55 8.43 7.87 3hckA12 GLY 69 HA2 -0.12 0.18 0.72 -0.51 4.01 4.27 3hckA12 GLY 69 HA3 0.18 0.13 0.51 -0.51 4.01 4.32 3hckA12 PHE 70 H 0.38 0.81 0.25 -0.55 8.34 9.22 3hckA12 PHE 70 HA 0.10 0.27 0.82 -0.75 4.62 5.06 3hckA12 PHE 70 HB2 -0.05 -0.09 -0.09 -0.04 3.15 2.89 3hckA12 PHE 70 HB3 -0.08 0.02 -0.14 -0.04 3.06 2.83 3hckA12 PHE 70 HD2 -0.11 0.01 -0.22 -0.04 7.28 6.92 3hckA12 PHE 70 HE2 -0.15 0.05 -0.02 -0.04 7.38 7.22 3hckA12 PHE 70 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 3hckA12 TYR 71 H 0.07 0.91 0.30 -0.55 8.29 9.01 3hckA12 TYR 71 HA 0.27 0.10 0.94 -0.75 4.56 5.11 3hckA12 TYR 71 HB2 0.08 0.08 -0.05 -0.04 3.06 3.13 3hckA12 TYR 71 HB3 0.07 -0.13 -0.16 -0.04 2.98 2.72 3hckA12 TYR 71 HD2 0.03 -0.06 -0.36 -0.04 7.15 6.73 3hckA12 TYR 71 HE2 0.01 0.11 -0.40 -0.04 6.85 6.54 3hckA12 ILE 72 H 0.27 0.08 0.20 -0.55 8.25 8.25 3hckA12 ILE 72 HA -0.04 0.33 1.09 -0.75 4.18 4.81 3hckA12 ILE 72 HB 0.17 -0.01 0.12 -0.04 1.89 2.13 3hckA12 ILE 72 HG12 0.02 0.09 -0.18 -0.04 1.49 1.38 3hckA12 ILE 72 HG13 0.01 -0.12 -0.26 -0.04 1.21 0.80 3hckA12 ILE 72 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 3hckA12 ILE 72 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.66 3hckA12 SER 73 H 0.23 0.04 0.20 -0.55 8.46 8.38 3hckA12 SER 73 HA 0.11 0.31 0.93 -0.75 4.49 5.07 3hckA12 SER 73 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 3hckA12 SER 73 HB3 0.10 -0.08 0.08 -0.04 3.93 3.99 3hckA12 PRO 74 HA 0.07 0.08 0.37 -0.51 4.44 4.45 3hckA12 PRO 74 HB2 0.03 0.04 0.21 -0.04 2.28 2.52 3hckA12 PRO 74 HB3 0.08 0.02 0.06 -0.04 2.02 2.15 3hckA12 PRO 74 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 3hckA12 PRO 74 HG3 0.08 0.05 0.07 -0.04 2.03 2.20 3hckA12 PRO 74 HD2 0.07 0.10 0.12 -0.04 3.68 3.92 3hckA12 PRO 74 HD3 0.11 0.24 0.24 -0.04 3.65 4.19 3hckA12 ARG 75 H 0.04 0.53 -0.30 -0.55 8.46 8.18 3hckA12 ARG 75 HA -0.02 0.21 0.87 -0.75 4.34 4.65 3hckA12 ARG 75 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 3hckA12 ARG 75 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.75 3hckA12 ARG 75 HG2 0.03 -0.16 -0.85 -0.04 1.67 0.65 3hckA12 ARG 75 HG3 0.02 0.02 -0.15 -0.04 1.67 1.52 3hckA12 ARG 75 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3hckA12 ARG 75 HD3 0.00 0.18 -0.02 -0.04 3.22 3.34 3hckA12 SER 76 H -0.02 0.19 0.10 -0.55 8.46 8.19 3hckA12 SER 76 HA -0.17 0.18 1.00 -0.75 4.49 4.74 3hckA12 SER 76 HB2 -0.17 -0.00 0.15 -0.04 3.95 3.89 3hckA12 SER 76 HB3 -0.40 0.06 0.04 -0.04 3.93 3.60 3hckA12 THR 77 H -0.20 0.14 0.07 -0.55 8.28 7.74 3hckA12 THR 77 HA 0.01 0.09 0.70 -0.75 4.39 4.44 3hckA12 THR 77 HB 0.05 -0.03 -0.08 -0.04 4.32 4.22 3hckA12 THR 77 HG23 -0.18 0.01 -0.14 -0.04 1.22 0.87 3hckA12 PHE 78 H 0.30 0.46 0.21 -0.55 8.34 8.76 3hckA12 PHE 78 HA -0.01 0.18 0.94 -0.75 4.62 4.98 3hckA12 PHE 78 HB2 -0.00 0.11 0.10 -0.04 3.15 3.31 3hckA12 PHE 78 HB3 -0.04 -0.08 0.04 -0.04 3.06 2.94 3hckA12 PHE 78 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.16 3hckA12 PHE 78 HE2 0.03 -0.04 0.07 -0.04 7.38 7.41 3hckA12 PHE 78 HZ 0.23 0.05 0.02 -0.04 7.32 7.59 3hckA12 SER 79 H 0.10 0.20 0.14 -0.55 8.46 8.35 3hckA12 SER 79 HA 0.12 0.07 0.37 -0.75 4.49 4.29 3hckA12 SER 79 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 3hckA12 SER 79 HB3 0.06 0.10 0.03 -0.04 3.93 4.08 3hckA12 THR 80 H 0.12 0.08 -0.01 -0.55 8.28 7.92 3hckA12 THR 80 HA 0.03 0.30 0.90 -0.75 4.39 4.86 3hckA12 THR 80 HB -0.02 -0.03 0.10 -0.04 4.32 4.34 3hckA12 THR 80 HG23 0.04 0.03 -0.22 -0.04 1.22 1.03 3hckA12 LEU 81 H -0.29 0.29 0.14 -0.55 8.37 7.96 3hckA12 LEU 81 HA -0.37 0.15 0.46 -0.75 4.35 3.84 3hckA12 LEU 81 HB2 -0.30 0.03 0.08 -0.04 1.64 1.41 3hckA12 LEU 81 HB3 -0.34 0.04 0.00 -0.04 1.64 1.30 3hckA12 LEU 81 HG -1.25 0.00 -0.07 -0.04 1.64 0.28 3hckA12 LEU 81 HD13 -0.98 0.02 -0.06 -0.04 0.93 -0.13 3hckA12 LEU 81 HD23 -0.37 0.01 -0.09 -0.04 0.89 0.40 3hckA12 GLN 82 H -0.10 0.08 -0.21 -0.55 8.47 7.69 3hckA12 GLN 82 HA -0.18 0.17 0.47 -0.75 4.36 4.07 3hckA12 GLN 82 HB2 0.07 0.02 0.06 -0.04 2.15 2.26 3hckA12 GLN 82 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.98 3hckA12 GLN 82 HG2 0.06 0.06 -0.02 -0.04 2.40 2.46 3hckA12 GLN 82 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 3hckA12 GLN 82 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 3hckA12 GLN 82 HE22 0.34 0.03 -0.01 -0.04 7.69 8.01 3hckA12 GLU 83 H -0.09 0.13 -0.36 -0.55 8.60 7.73 3hckA12 GLU 83 HA -0.02 0.18 0.60 -0.75 4.29 4.30 3hckA12 GLU 83 HB2 0.10 -0.01 0.13 -0.04 2.09 2.27 3hckA12 GLU 83 HB3 0.15 0.07 0.09 -0.04 1.99 2.26 3hckA12 GLU 83 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.19 3hckA12 GLU 83 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 3hckA12 LEU 84 H -0.39 0.15 -0.35 -0.55 8.37 7.23 3hckA12 LEU 84 HA -1.67 0.16 0.60 -0.75 4.35 2.69 3hckA12 LEU 84 HB2 -1.24 0.03 0.07 -0.04 1.64 0.45 3hckA12 LEU 84 HB3 -0.75 0.03 0.10 -0.04 1.64 0.98 3hckA12 LEU 84 HG -1.82 0.03 0.06 -0.04 1.64 -0.13 3hckA12 LEU 84 HD13 -0.25 0.01 -0.04 -0.04 0.93 0.61 3hckA12 LEU 84 HD23 -1.44 0.02 -0.28 -0.04 0.89 -0.85 3hckA12 VAL 85 H -0.54 0.28 -0.23 -0.55 8.24 7.20 3hckA12 VAL 85 HA -0.68 0.11 0.47 -0.75 4.13 3.28 3hckA12 VAL 85 HB -0.60 0.03 0.12 -0.04 2.12 1.62 3hckA12 VAL 85 HG13 -0.55 0.00 -0.07 -0.04 0.97 0.30 3hckA12 VAL 85 HG23 -1.07 -0.02 -0.04 -0.04 0.95 -0.22 3hckA12 ASP 86 H -0.22 0.13 -0.44 -0.55 8.40 7.32 3hckA12 ASP 86 HA -0.08 0.15 0.47 -0.75 4.63 4.42 3hckA12 ASP 86 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.83 3hckA12 ASP 86 HB3 0.01 0.01 -0.00 -0.04 2.70 2.68 3hckA12 HIS 87 H 0.08 0.43 -0.07 -0.55 8.41 8.31 3hckA12 HIS 87 HA 0.05 0.03 0.37 -0.75 4.63 4.33 3hckA12 HIS 87 HB2 0.23 0.11 0.19 -0.04 3.26 3.76 3hckA12 HIS 87 HB3 0.30 0.06 0.04 -0.04 3.20 3.56 3hckA12 HIS 87 HD2 0.08 -0.03 0.03 -0.04 6.97 7.00 3hckA12 HIS 87 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.71 3hckA12 TYR 88 H 0.09 0.15 -0.72 -0.55 8.29 7.26 3hckA12 TYR 88 HA -0.15 0.32 0.53 -0.75 4.56 4.51 3hckA12 TYR 88 HB2 -0.38 0.01 0.13 -0.04 3.06 2.78 3hckA12 TYR 88 HB3 -0.37 -0.09 -0.03 -0.04 2.98 2.44 3hckA12 TYR 88 HD2 -0.24 -0.09 -0.05 -0.04 7.15 6.72 3hckA12 TYR 88 HE2 -0.13 -0.06 -0.02 -0.04 6.85 6.60 3hckA12 LYS 89 H -0.06 0.28 -0.41 -0.55 8.42 7.67 3hckA12 LYS 89 HA -0.07 0.21 0.64 -0.75 4.32 4.34 3hckA12 LYS 89 HB2 -0.06 0.03 0.28 -0.04 1.87 2.08 3hckA12 LYS 89 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.73 3hckA12 LYS 89 HG2 0.05 0.14 -0.09 -0.04 1.46 1.52 3hckA12 LYS 89 HG3 -0.16 -0.12 -0.09 -0.04 1.46 1.06 3hckA12 LYS 89 HD2 -0.12 -0.02 -0.10 -0.04 1.69 1.41 3hckA12 LYS 89 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.52 3hckA12 LYS 89 HE2 0.18 0.17 -0.06 -0.04 2.99 3.24 3hckA12 LYS 89 HE3 0.35 -0.11 -0.08 -0.04 2.99 3.11 3hckA12 LYS 90 H -0.08 0.31 -0.17 -0.55 8.42 7.94 3hckA12 LYS 90 HA -0.05 0.06 0.51 -0.75 4.32 4.08 3hckA12 LYS 90 HB2 -0.16 0.06 0.13 -0.04 1.87 1.86 3hckA12 LYS 90 HB3 -0.12 -0.07 0.02 -0.04 1.79 1.58 3hckA12 LYS 90 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 3hckA12 LYS 90 HG3 -0.03 0.02 -0.04 -0.04 1.46 1.38 3hckA12 LYS 90 HD2 0.00 0.08 -0.20 -0.04 1.69 1.53 3hckA12 LYS 90 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 3hckA12 LYS 90 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3hckA12 LYS 90 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3hckA12 GLY 91 H -0.14 0.38 -0.36 -0.55 8.43 7.77 3hckA12 GLY 91 HA2 -0.10 0.02 0.31 -0.51 4.01 3.74 3hckA12 GLY 91 HA3 -0.13 -0.02 0.31 -0.51 4.01 3.66 3hckA12 ASN 92 H -0.11 0.10 0.09 -0.55 8.53 8.06 3hckA12 ASN 92 HA -0.28 0.17 0.36 -0.75 4.76 4.25 3hckA12 ASN 92 HB2 -0.15 -0.00 -0.34 -0.04 2.88 2.35 3hckA12 ASN 92 HB3 -0.11 -0.06 -0.42 -0.04 2.79 2.16 3hckA12 ASN 92 HD21 -0.07 0.48 -0.19 -0.04 7.03 7.21 3hckA12 ASN 92 HD22 -0.05 0.01 -0.05 -0.04 7.74 7.60 3hckA12 ASP 93 H -0.11 0.06 -0.07 -0.55 8.40 7.73 3hckA12 ASP 93 HA -0.06 0.01 0.26 -0.75 4.63 4.09 3hckA12 ASP 93 HB2 -0.08 0.00 -0.16 -0.04 2.71 2.44 3hckA12 ASP 93 HB3 -0.03 0.17 -0.16 -0.04 2.70 2.64 3hckA12 GLY 94 H -0.09 0.11 -0.34 -0.55 8.43 7.57 3hckA12 GLY 94 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 3hckA12 GLY 94 HA3 -0.09 0.16 0.74 -0.51 4.01 4.31 3hckA12 LEU 95 H -0.27 0.39 -0.29 -0.55 8.37 7.66 3hckA12 LEU 95 HA -0.16 0.08 0.34 -0.75 4.35 3.85 3hckA12 LEU 95 HB2 -0.25 -0.00 -0.11 -0.04 1.64 1.24 3hckA12 LEU 95 HB3 -0.12 -0.09 0.07 -0.04 1.64 1.45 3hckA12 LEU 95 HG -0.56 0.06 -0.02 -0.04 1.64 1.08 3hckA12 LEU 95 HD13 -0.61 0.05 -0.02 -0.04 0.93 0.31 3hckA12 LEU 95 HD23 -0.73 -0.02 -0.06 -0.04 0.89 0.04 3hckA12 CYS 96 H 0.05 0.10 0.12 -0.55 8.50 8.22 3hckA12 CYS 96 HA 0.01 0.18 0.61 -0.75 4.58 4.62 3hckA12 CYS 96 HB2 0.04 0.02 0.08 -0.04 2.97 3.08 3hckA12 CYS 96 HB3 0.07 -0.00 0.08 -0.04 2.97 3.07 3hckA12 GLN 97 H 0.01 0.08 -0.03 -0.55 8.47 7.98 3hckA12 GLN 97 HA -0.01 0.12 0.75 -0.75 4.36 4.47 3hckA12 GLN 97 HB2 0.05 -0.06 0.03 -0.04 2.15 2.12 3hckA12 GLN 97 HB3 0.03 0.15 -0.01 -0.04 2.02 2.15 3hckA12 GLN 97 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 3hckA12 GLN 97 HG3 0.02 0.28 0.03 -0.04 2.39 2.67 3hckA12 GLN 97 HE21 0.05 0.08 0.03 -0.04 6.97 7.09 3hckA12 GLN 97 HE22 0.07 -0.15 0.10 -0.04 7.69 7.67 3hckA12 LYS 98 H -0.04 0.07 0.04 -0.55 8.42 7.94 3hckA12 LYS 98 HA -0.13 0.04 0.19 -0.75 4.32 3.67 3hckA12 LYS 98 HB2 -0.08 0.25 -0.13 -0.04 1.87 1.87 3hckA12 LYS 98 HB3 -0.08 -0.33 0.07 -0.04 1.79 1.41 3hckA12 LYS 98 HG2 -0.02 -0.13 -0.09 -0.04 1.46 1.19 3hckA12 LYS 98 HG3 -0.02 0.24 -0.30 -0.04 1.46 1.34 3hckA12 LYS 98 HD2 -0.03 0.13 -0.06 -0.04 1.69 1.69 3hckA12 LYS 98 HD3 -0.04 -0.14 0.02 -0.04 1.68 1.47 3hckA12 LYS 98 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 3hckA12 LYS 98 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 3hckA12 LEU 99 H -0.10 0.73 0.15 -0.55 8.37 8.60 3hckA12 LEU 99 HA 0.04 0.09 0.68 -0.75 4.35 4.41 3hckA12 LEU 99 HB2 -0.22 0.04 -0.34 -0.04 1.64 1.08 3hckA12 LEU 99 HB3 -0.38 -0.01 -0.15 -0.04 1.64 1.05 3hckA12 LEU 99 HG -0.14 -0.00 -0.09 -0.04 1.64 1.36 3hckA12 LEU 99 HD13 -1.19 -0.02 -0.09 -0.04 0.93 -0.41 3hckA12 LEU 99 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 3hckA12 SER 100 H 0.18 0.41 0.26 -0.55 8.46 8.77 3hckA12 SER 100 HA 0.06 0.17 0.79 -0.75 4.49 4.76 3hckA12 SER 100 HB2 0.06 -0.02 0.04 -0.04 3.95 3.98 3hckA12 SER 100 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 3hckA12 VAL 101 H 0.14 0.27 0.12 -0.55 8.24 8.21 3hckA12 VAL 101 HA 0.13 0.21 0.90 -0.75 4.13 4.62 3hckA12 VAL 101 HB 0.02 0.07 0.08 -0.04 2.12 2.25 3hckA12 VAL 101 HG13 0.05 0.04 -0.26 -0.04 0.97 0.76 3hckA12 VAL 101 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 3hckA12 PRO 102 HA -1.56 0.08 0.67 -0.51 4.44 3.12 3hckA12 PRO 102 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 3hckA12 PRO 102 HB3 -0.14 -0.06 0.12 -0.04 2.02 1.90 3hckA12 PRO 102 HG2 0.06 0.04 0.09 -0.04 2.03 2.17 3hckA12 PRO 102 HG3 0.16 0.01 0.10 -0.04 2.03 2.25 3hckA12 PRO 102 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 3hckA12 PRO 102 HD3 0.11 0.18 0.22 -0.04 3.65 4.13 3hckA12 CYS 103 H -0.33 0.31 0.38 -0.55 8.50 8.31 3hckA12 CYS 103 HA -0.04 -0.02 0.31 -0.75 4.58 4.07 3hckA12 CYS 103 HB2 0.11 0.06 0.26 -0.04 2.97 3.35 3hckA12 CYS 103 HB3 0.18 0.08 0.03 -0.04 2.97 3.22 3hckA12 MET 104 H 0.04 0.08 0.14 -0.55 8.47 8.18 3hckA12 MET 104 HA -0.00 0.22 0.85 -0.75 4.52 4.84 3hckA12 MET 104 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.07 3hckA12 MET 104 HB3 0.01 0.09 -0.02 -0.04 2.03 2.06 3hckA12 MET 104 HG2 0.02 0.06 -0.18 -0.04 2.63 2.49 3hckA12 MET 104 HG3 0.04 -0.04 -0.03 -0.04 2.56 2.49 3hckA12 MET 104 HE3 0.01 0.05 -0.08 -0.04 2.10 2.04 3hckA12 SER 105 H -0.00 0.18 0.05 -0.55 8.46 8.14 3hckA12 SER 105 HA 0.04 0.23 1.01 -0.75 4.49 5.02 3hckA12 SER 105 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 3hckA12 SER 105 HB3 -0.07 0.06 -0.04 -0.04 3.93 3.84 3hckA12 SER 106 H 0.04 0.28 0.04 -0.55 8.46 8.28 3hckA12 SER 106 HA 0.01 0.20 0.86 -0.75 4.49 4.81 3hckA12 SER 106 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 3hckA12 SER 106 HB3 0.01 0.01 -0.18 -0.04 3.93 3.72 3hckA12 LYS 107 H 0.01 0.27 0.04 -0.55 8.42 8.19 3hckA12 LYS 107 HA 0.01 0.16 0.34 -0.75 4.32 4.07 3hckA12 LYS 107 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 3hckA12 LYS 107 HB3 0.01 0.16 -0.24 -0.04 1.79 1.68 3hckA12 LYS 107 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.26 3hckA12 LYS 107 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 3hckA12 LYS 107 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 3hckA12 LYS 107 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3hckA12 LYS 107 HE2 0.00 0.03 -0.11 -0.04 2.99 2.88 3hckA12 LYS 107 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88