============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 38.594 17.572 18.707 -99.200 -91.000 TYR 6 0.840 29.159 18.562 33.596 -99.200 -91.000 TYR 7 0.840 25.470 17.935 26.641 -99.200 -91.000 TYR 11 0.840 17.029 20.794 37.810 -99.200 -91.000 PHE 12 1.000 11.711 13.897 38.899 -99.200 -91.000 HIS 15 0.900 2.159 20.231 36.637 -99.200 -91.000 TYR 16 0.840 7.090 22.802 32.616 -99.200 -91.000 TYR 18 0.840 12.543 22.513 35.642 -99.200 -91.000 HIS 20 0.900 20.955 24.153 35.868 -99.200 -91.000 HIS 35 0.900 16.914 35.331 19.693 -99.200 -91.000 TRP 42 1.040 18.092 24.050 21.591 -99.200 -91.000 TRP6 42 1.020 18.307 21.699 21.337 -99.200 -91.000 TRP 53 1.040 16.092 18.023 26.680 -99.200 -91.000 TRP6 53 1.020 15.611 18.355 28.959 -99.200 -91.000 HIS 55 0.900 18.223 29.403 25.877 -99.200 -91.000 TYR 56 0.840 13.576 27.066 32.040 -99.200 -91.000 HIS 59 0.900 22.858 30.462 35.923 -99.200 -91.000 HIS 64 0.900 31.045 40.757 35.912 -99.200 -91.000 PHE 68 1.000 40.083 44.329 46.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cksA1 ALA 2 HA -0.07 -0.04 0.09 -0.75 4.34 3.56 1cksA1 ALA 2 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.34 1cksA1 HIS 3 H -0.00 0.11 0.02 -0.55 8.41 7.99 1cksA1 HIS 3 HA 0.02 0.23 0.95 -0.75 4.63 5.07 1cksA1 HIS 3 HB2 0.01 -0.04 0.22 -0.04 3.26 3.41 1cksA1 HIS 3 HB3 0.01 -0.02 0.05 -0.04 3.20 3.20 1cksA1 HIS 3 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 1cksA1 HIS 3 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1cksA1 LYS 4 H 0.09 0.40 -0.08 -0.55 8.42 8.29 1cksA1 LYS 4 HA 0.05 0.05 0.74 -0.75 4.32 4.40 1cksA1 LYS 4 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.78 1cksA1 LYS 4 HB3 0.04 0.01 -0.10 -0.04 1.79 1.70 1cksA1 LYS 4 HG2 0.05 0.02 0.03 -0.04 1.46 1.53 1cksA1 LYS 4 HG3 0.03 -0.00 -0.11 -0.04 1.46 1.33 1cksA1 LYS 4 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1cksA1 LYS 4 HD3 0.03 -0.04 -0.13 -0.04 1.68 1.50 1cksA1 LYS 4 HE2 0.05 0.01 0.09 -0.04 2.99 3.10 1cksA1 LYS 4 HE3 0.04 0.08 -0.00 -0.04 2.99 3.06 1cksA1 GLN 5 H 0.02 0.12 0.07 -0.55 8.47 8.13 1cksA1 GLN 5 HA 0.03 0.16 0.72 -0.75 4.36 4.51 1cksA1 GLN 5 HB2 0.02 0.03 -0.01 -0.04 2.15 2.14 1cksA1 GLN 5 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 1cksA1 GLN 5 HG2 0.01 -0.01 0.13 -0.04 2.40 2.49 1cksA1 GLN 5 HG3 -0.00 -0.03 0.21 -0.04 2.39 2.53 1cksA1 GLN 5 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 1cksA1 GLN 5 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.64 1cksA1 ILE 6 H -0.00 0.28 0.18 -0.55 8.25 8.16 1cksA1 ILE 6 HA -0.12 0.26 0.88 -0.75 4.18 4.44 1cksA1 ILE 6 HB -0.13 0.01 0.12 -0.04 1.89 1.84 1cksA1 ILE 6 HG12 -0.08 -0.01 -0.05 -0.04 1.49 1.31 1cksA1 ILE 6 HG13 -0.02 -0.03 -0.29 -0.04 1.21 0.83 1cksA1 ILE 6 HG23 -0.59 -0.01 -0.17 -0.04 0.93 0.12 1cksA1 ILE 6 HD13 0.02 0.06 -0.20 -0.04 0.88 0.71 1cksA1 TYR 7 H -0.08 0.50 0.20 -0.55 8.29 8.36 1cksA1 TYR 7 HA -0.12 0.16 0.89 -0.75 4.56 4.73 1cksA1 TYR 7 HB2 -0.09 0.02 0.00 -0.04 3.06 2.95 1cksA1 TYR 7 HB3 -0.13 -0.10 0.13 -0.04 2.98 2.84 1cksA1 TYR 7 HD2 -0.05 -0.03 -0.10 -0.04 7.15 6.93 1cksA1 TYR 7 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.71 1cksA1 TYR 8 H -0.49 0.21 0.10 -0.55 8.29 7.56 1cksA1 TYR 8 HA -0.26 0.14 0.92 -0.75 4.56 4.61 1cksA1 TYR 8 HB2 -0.26 -0.04 0.19 -0.04 3.06 2.91 1cksA1 TYR 8 HB3 -0.23 0.07 0.04 -0.04 2.98 2.83 1cksA1 TYR 8 HD2 -0.20 0.00 -0.01 -0.04 7.15 6.90 1cksA1 TYR 8 HE2 -0.11 -0.01 -0.07 -0.04 6.85 6.62 1cksA1 SER 9 H -0.10 0.52 0.20 -0.55 8.46 8.53 1cksA1 SER 9 HA -0.04 0.02 0.48 -0.75 4.49 4.19 1cksA1 SER 9 HB2 0.16 -0.04 0.15 -0.04 3.95 4.17 1cksA1 SER 9 HB3 0.16 -0.03 0.09 -0.04 3.93 4.10 1cksA1 ASP 10 H 0.09 0.04 0.16 -0.55 8.40 8.14 1cksA1 ASP 10 HA 0.05 0.12 0.65 -0.75 4.63 4.70 1cksA1 ASP 10 HB2 0.09 -0.04 0.15 -0.04 2.71 2.87 1cksA1 ASP 10 HB3 0.10 0.07 0.16 -0.04 2.70 2.99 1cksA1 LYS 11 H 0.12 0.06 0.19 -0.55 8.42 8.24 1cksA1 LYS 11 HA 0.13 0.31 0.90 -0.75 4.32 4.91 1cksA1 LYS 11 HB2 0.20 -0.07 0.10 -0.04 1.87 2.07 1cksA1 LYS 11 HB3 0.26 0.03 0.12 -0.04 1.79 2.16 1cksA1 LYS 11 HG2 0.23 0.05 0.00 -0.04 1.46 1.70 1cksA1 LYS 11 HG3 0.14 -0.03 0.08 -0.04 1.46 1.60 1cksA1 LYS 11 HD2 0.19 -0.02 0.01 -0.04 1.69 1.84 1cksA1 LYS 11 HD3 0.41 -0.01 -0.02 -0.04 1.68 2.01 1cksA1 LYS 11 HE2 0.43 0.00 -0.02 -0.04 2.99 3.36 1cksA1 LYS 11 HE3 0.16 0.00 0.02 -0.04 2.99 3.13 1cksA1 TYR 12 H -0.06 0.42 0.33 -0.55 8.29 8.44 1cksA1 TYR 12 HA 0.04 0.14 0.61 -0.75 4.56 4.59 1cksA1 TYR 12 HB2 -0.07 0.01 0.11 -0.04 3.06 3.06 1cksA1 TYR 12 HB3 -0.01 0.06 -0.06 -0.04 2.98 2.94 1cksA1 TYR 12 HD2 -0.03 0.09 -0.18 -0.04 7.15 6.98 1cksA1 TYR 12 HE2 -0.41 -0.02 -0.17 -0.04 6.85 6.21 1cksA1 PHE 13 H -0.27 0.33 0.24 -0.55 8.34 8.08 1cksA1 PHE 13 HA 0.21 0.15 1.00 -0.75 4.62 5.22 1cksA1 PHE 13 HB2 0.04 0.16 0.08 -0.04 3.15 3.39 1cksA1 PHE 13 HB3 0.04 -0.07 -0.09 -0.04 3.06 2.90 1cksA1 PHE 13 HD2 0.06 0.11 -0.20 -0.04 7.28 7.21 1cksA1 PHE 13 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 1cksA1 PHE 13 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1cksA1 ASP 14 H 0.37 0.38 0.20 -0.55 8.40 8.81 1cksA1 ASP 14 HA 0.14 0.22 0.76 -0.75 4.63 5.00 1cksA1 ASP 14 HB2 0.17 -0.03 0.23 -0.04 2.71 3.04 1cksA1 ASP 14 HB3 0.23 0.08 0.02 -0.04 2.70 2.99 1cksA1 GLU 15 H 0.10 0.13 0.16 -0.55 8.60 8.44 1cksA1 GLU 15 HA -0.05 0.17 0.47 -0.75 4.29 4.13 1cksA1 GLU 15 HB2 -0.11 -0.03 0.08 -0.04 2.09 1.98 1cksA1 GLU 15 HB3 -0.34 0.05 0.08 -0.04 1.99 1.74 1cksA1 GLU 15 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1cksA1 GLU 15 HG3 0.04 -0.08 0.04 -0.04 2.34 2.30 1cksA1 HIS 16 H 0.08 -0.13 -0.09 -0.55 8.41 7.72 1cksA1 HIS 16 HA -0.15 0.26 0.88 -0.75 4.63 4.86 1cksA1 HIS 16 HB2 -0.08 -0.05 0.05 -0.04 3.26 3.14 1cksA1 HIS 16 HB3 -0.46 0.03 0.06 -0.04 3.20 2.79 1cksA1 HIS 16 HD2 0.05 -0.05 -0.07 -0.04 6.97 6.86 1cksA1 HIS 16 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 1cksA1 TYR 17 H 0.14 -0.06 0.07 -0.55 8.29 7.88 1cksA1 TYR 17 HA -0.18 0.25 0.91 -0.75 4.56 4.79 1cksA1 TYR 17 HB2 -0.45 -0.10 -0.05 -0.04 3.06 2.41 1cksA1 TYR 17 HB3 -0.69 0.21 0.04 -0.04 2.98 2.49 1cksA1 TYR 17 HD2 -0.10 -0.04 -0.01 -0.04 7.15 6.96 1cksA1 TYR 17 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 1cksA1 GLU 18 H -0.19 0.25 0.24 -0.55 8.60 8.36 1cksA1 GLU 18 HA 0.09 0.24 0.87 -0.75 4.29 4.74 1cksA1 GLU 18 HB2 -0.08 0.01 -0.05 -0.04 2.09 1.93 1cksA1 GLU 18 HB3 -0.26 -0.02 0.12 -0.04 1.99 1.79 1cksA1 GLU 18 HG2 0.24 0.02 -0.08 -0.04 2.34 2.48 1cksA1 GLU 18 HG3 0.17 0.04 0.03 -0.04 2.34 2.54 1cksA1 TYR 19 H 0.04 0.65 0.42 -0.55 8.29 8.86 1cksA1 TYR 19 HA 0.08 0.16 0.93 -0.75 4.56 4.98 1cksA1 TYR 19 HB2 -1.70 -0.03 -0.04 -0.04 3.06 1.25 1cksA1 TYR 19 HB3 -0.58 0.02 -0.02 -0.04 2.98 2.37 1cksA1 TYR 19 HD2 -0.16 0.06 -0.21 -0.04 7.15 6.80 1cksA1 TYR 19 HE2 -0.18 -0.06 -0.12 -0.04 6.85 6.45 1cksA1 ARG 20 H -0.08 0.34 0.20 -0.55 8.46 8.37 1cksA1 ARG 20 HA -0.11 0.19 0.46 -0.75 4.34 4.12 1cksA1 ARG 20 HB2 -0.49 0.03 -0.10 -0.04 1.90 1.30 1cksA1 ARG 20 HB3 -0.95 -0.07 -0.08 -0.04 1.80 0.67 1cksA1 ARG 20 HG2 -0.18 0.12 -0.02 -0.04 1.67 1.56 1cksA1 ARG 20 HG3 -0.14 0.23 -0.08 -0.04 1.67 1.63 1cksA1 ARG 20 HD2 -0.70 -0.10 -0.14 -0.04 3.22 2.24 1cksA1 ARG 20 HD3 -0.16 -0.00 -0.09 -0.04 3.22 2.93 1cksA1 HIS 21 H 0.02 0.20 0.13 -0.55 8.41 8.22 1cksA1 HIS 21 HA -0.03 0.17 0.83 -0.75 4.63 4.84 1cksA1 HIS 21 HB2 0.04 -0.05 0.08 -0.04 3.26 3.29 1cksA1 HIS 21 HB3 -0.04 0.06 -0.02 -0.04 3.20 3.15 1cksA1 HIS 21 HD2 0.05 0.05 0.03 -0.04 6.97 7.06 1cksA1 HIS 21 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 1cksA1 VAL 22 H -0.05 0.30 0.15 -0.55 8.24 8.09 1cksA1 VAL 22 HA -0.23 0.27 0.91 -0.75 4.13 4.33 1cksA1 VAL 22 HB -0.18 -0.04 0.04 -0.04 2.12 1.89 1cksA1 VAL 22 HG13 -0.30 0.00 -0.21 -0.04 0.97 0.42 1cksA1 VAL 22 HG23 -0.22 -0.01 -0.24 -0.04 0.95 0.44 1cksA1 MET 23 H -0.14 0.66 0.28 -0.55 8.47 8.71 1cksA1 MET 23 HA -0.08 0.14 0.81 -0.75 4.52 4.64 1cksA1 MET 23 HB2 0.08 -0.14 0.20 -0.04 2.15 2.25 1cksA1 MET 23 HB3 -0.03 0.06 -0.07 -0.04 2.03 1.95 1cksA1 MET 23 HG2 -0.01 -0.00 -0.04 -0.04 2.63 2.54 1cksA1 MET 23 HG3 -0.05 0.04 -0.03 -0.04 2.56 2.48 1cksA1 MET 23 HE3 -0.04 -0.00 -0.29 -0.04 2.10 1.73 1cksA1 LEU 24 H -0.08 0.19 0.13 -0.55 8.37 8.06 1cksA1 LEU 24 HA -0.08 0.21 0.83 -0.75 4.35 4.56 1cksA1 LEU 24 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.55 1cksA1 LEU 24 HB3 -0.04 0.09 -0.17 -0.04 1.64 1.47 1cksA1 LEU 24 HG -0.04 0.03 -0.11 -0.04 1.64 1.48 1cksA1 LEU 24 HD13 -0.10 0.01 -0.22 -0.04 0.93 0.58 1cksA1 LEU 24 HD23 -0.05 0.00 -0.18 -0.04 0.89 0.62 1cksA1 PRO 25 HA -0.02 0.03 0.68 -0.51 4.44 4.62 1cksA1 PRO 25 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.22 1cksA1 PRO 25 HB3 -0.01 0.09 0.20 -0.04 2.02 2.25 1cksA1 PRO 25 HG2 -0.01 -0.10 0.12 -0.04 2.03 2.00 1cksA1 PRO 25 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1cksA1 PRO 25 HD2 -0.04 0.08 0.26 -0.04 3.68 3.94 1cksA1 PRO 25 HD3 -0.03 0.63 0.28 -0.04 3.65 4.49 1cksA1 ARG 26 H -0.02 0.18 0.19 -0.55 8.46 8.25 1cksA1 ARG 26 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1cksA1 ARG 26 HB2 -0.02 0.01 0.21 -0.04 1.90 2.06 1cksA1 ARG 26 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 1cksA1 ARG 26 HG2 -0.00 0.03 0.05 -0.04 1.67 1.70 1cksA1 ARG 26 HG3 -0.01 0.03 0.07 -0.04 1.67 1.73 1cksA1 ARG 26 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1cksA1 ARG 26 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1cksA1 GLU 27 H -0.01 0.05 -0.26 -0.55 8.60 7.84 1cksA1 GLU 27 HA 0.00 0.14 0.53 -0.75 4.29 4.21 1cksA1 GLU 27 HB2 0.00 -0.04 0.08 -0.04 2.09 2.10 1cksA1 GLU 27 HB3 0.00 0.08 -0.04 -0.04 1.99 1.99 1cksA1 GLU 27 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.22 1cksA1 GLU 27 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1cksA1 LEU 28 H -0.00 0.12 -0.10 -0.55 8.37 7.84 1cksA1 LEU 28 HA 0.00 0.09 0.46 -0.75 4.35 4.15 1cksA1 LEU 28 HB2 -0.00 -0.08 0.11 -0.04 1.64 1.62 1cksA1 LEU 28 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 1cksA1 LEU 28 HG 0.00 -0.02 0.03 -0.04 1.64 1.62 1cksA1 LEU 28 HD13 0.01 0.03 0.04 -0.04 0.93 0.98 1cksA1 LEU 28 HD23 0.01 0.05 -0.03 -0.04 0.89 0.88 1cksA1 SER 29 H -0.01 0.31 -0.48 -0.55 8.46 7.73 1cksA1 SER 29 HA -0.02 0.00 0.24 -0.75 4.49 3.96 1cksA1 SER 29 HB2 -0.01 0.17 0.01 -0.04 3.95 4.09 1cksA1 SER 29 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 1cksA1 LYS 30 H -0.00 0.28 -0.33 -0.55 8.42 7.82 1cksA1 LYS 30 HA 0.00 0.03 0.43 -0.75 4.32 4.03 1cksA1 LYS 30 HB2 0.00 0.23 0.15 -0.04 1.87 2.21 1cksA1 LYS 30 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1cksA1 LYS 30 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1cksA1 LYS 30 HG3 0.00 0.14 0.13 -0.04 1.46 1.69 1cksA1 LYS 30 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 1cksA1 LYS 30 HD3 0.00 -0.03 0.07 -0.04 1.68 1.68 1cksA1 LYS 30 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1cksA1 LYS 30 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1cksA1 GLN 31 H 0.00 0.29 -0.43 -0.55 8.47 7.79 1cksA1 GLN 31 HA 0.01 0.04 0.49 -0.75 4.36 4.15 1cksA1 GLN 31 HB2 0.01 0.18 0.06 -0.04 2.15 2.36 1cksA1 GLN 31 HB3 0.02 -0.07 0.11 -0.04 2.02 2.04 1cksA1 GLN 31 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.29 1cksA1 GLN 31 HG3 0.01 0.06 0.04 -0.04 2.39 2.46 1cksA1 GLN 31 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 1cksA1 GLN 31 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1cksA1 VAL 32 H -0.00 0.42 -0.32 -0.55 8.24 7.78 1cksA1 VAL 32 HA -0.01 0.04 0.59 -0.75 4.13 4.00 1cksA1 VAL 32 HB -0.01 0.10 0.11 -0.04 2.12 2.28 1cksA1 VAL 32 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1cksA1 VAL 32 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.85 1cksA1 PRO 33 HA -0.03 -0.03 0.51 -0.51 4.44 4.38 1cksA1 PRO 33 HB2 -0.47 0.21 0.02 -0.04 2.28 2.00 1cksA1 PRO 33 HB3 -0.34 -0.08 0.08 -0.04 2.02 1.63 1cksA1 PRO 33 HG2 -0.07 -0.04 0.01 -0.04 2.03 1.88 1cksA1 PRO 33 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 1cksA1 PRO 33 HD2 -0.03 0.02 0.18 -0.04 3.68 3.81 1cksA1 PRO 33 HD3 0.01 0.29 0.28 -0.04 3.65 4.18 1cksA1 LYS 34 H -0.01 0.07 0.21 -0.55 8.42 8.13 1cksA1 LYS 34 HA -0.01 0.22 0.75 -0.75 4.32 4.53 1cksA1 LYS 34 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 1cksA1 LYS 34 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1cksA1 LYS 34 HG2 0.00 0.10 0.05 -0.04 1.46 1.57 1cksA1 LYS 34 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1cksA1 LYS 34 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 1cksA1 LYS 34 HD3 0.01 0.17 -0.07 -0.04 1.68 1.75 1cksA1 LYS 34 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1cksA1 LYS 34 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1cksA1 THR 35 H -0.00 0.00 0.02 -0.55 8.28 7.75 1cksA1 THR 35 HA 0.04 0.17 0.60 -0.75 4.39 4.45 1cksA1 THR 35 HB 0.13 0.01 0.04 -0.04 4.32 4.45 1cksA1 THR 35 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.22 1cksA1 HIS 36 H -0.16 0.34 -0.21 -0.55 8.41 7.84 1cksA1 HIS 36 HA 0.03 0.11 0.65 -0.75 4.63 4.66 1cksA1 HIS 36 HB2 0.04 -0.01 0.04 -0.04 3.26 3.30 1cksA1 HIS 36 HB3 0.03 0.08 -0.28 -0.04 3.20 2.98 1cksA1 HIS 36 HD2 0.03 -0.07 -0.13 -0.04 6.97 6.75 1cksA1 HIS 36 HE1 0.06 -0.07 -0.04 -0.04 7.75 7.65 1cksA1 LEU 37 H 0.11 0.09 0.07 -0.55 8.37 8.10 1cksA1 LEU 37 HA 0.04 0.13 0.43 -0.75 4.35 4.19 1cksA1 LEU 37 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 1cksA1 LEU 37 HB3 -0.08 0.18 0.03 -0.04 1.64 1.72 1cksA1 LEU 37 HG -0.06 -0.08 -0.12 -0.04 1.64 1.34 1cksA1 LEU 37 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.84 1cksA1 LEU 37 HD23 -0.46 -0.02 -0.40 -0.04 0.89 -0.04 1cksA1 MET 38 H 0.79 0.13 0.14 -0.55 8.47 8.99 1cksA1 MET 38 HA 0.25 0.12 0.65 -0.75 4.52 4.79 1cksA1 MET 38 HB2 0.33 -0.04 0.12 -0.04 2.15 2.52 1cksA1 MET 38 HB3 0.28 -0.03 -0.00 -0.04 2.03 2.24 1cksA1 MET 38 HG2 0.10 0.03 -0.03 -0.04 2.63 2.69 1cksA1 MET 38 HG3 0.12 0.04 -0.00 -0.04 2.56 2.68 1cksA1 MET 38 HE3 -0.24 -0.00 -0.01 -0.04 2.10 1.81 1cksA1 SER 39 H 0.16 0.09 0.20 -0.55 8.46 8.37 1cksA1 SER 39 HA 0.14 0.18 0.54 -0.75 4.49 4.60 1cksA1 SER 39 HB2 0.00 -0.03 0.18 -0.04 3.95 4.05 1cksA1 SER 39 HB3 0.06 0.14 0.13 -0.04 3.93 4.22 1cksA1 GLU 40 H -0.06 0.18 0.18 -0.55 8.60 8.36 1cksA1 GLU 40 HA -1.42 0.16 0.43 -0.75 4.29 2.70 1cksA1 GLU 40 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 1cksA1 GLU 40 HB3 -0.22 -0.03 0.15 -0.04 1.99 1.85 1cksA1 GLU 40 HG2 -0.64 0.01 -0.09 -0.04 2.34 1.59 1cksA1 GLU 40 HG3 -1.10 0.08 0.09 -0.04 2.34 1.38 1cksA1 GLU 41 H -0.21 0.07 -0.08 -0.55 8.60 7.84 1cksA1 GLU 41 HA -0.26 0.12 0.44 -0.75 4.29 3.85 1cksA1 GLU 41 HB2 -0.11 -0.00 0.10 -0.04 2.09 2.04 1cksA1 GLU 41 HB3 -0.08 -0.02 0.05 -0.04 1.99 1.89 1cksA1 GLU 41 HG2 -0.07 0.03 -0.07 -0.04 2.34 2.19 1cksA1 GLU 41 HG3 -0.09 0.03 0.05 -0.04 2.34 2.28 1cksA1 GLU 42 H -0.10 -0.00 -0.28 -0.55 8.60 7.67 1cksA1 GLU 42 HA -0.00 0.09 0.40 -0.75 4.29 4.02 1cksA1 GLU 42 HB2 0.07 -0.03 0.18 -0.04 2.09 2.28 1cksA1 GLU 42 HB3 0.10 0.10 -0.03 -0.04 1.99 2.13 1cksA1 GLU 42 HG2 0.07 0.09 0.05 -0.04 2.34 2.52 1cksA1 GLU 42 HG3 0.05 -0.09 0.06 -0.04 2.34 2.32 1cksA1 TRP 43 H -0.09 0.41 -0.10 -0.55 7.97 7.65 1cksA1 TRP 43 HA -0.01 0.11 0.56 -0.75 4.62 4.53 1cksA1 TRP 43 HB2 -0.01 -0.02 0.04 -0.04 3.23 3.19 1cksA1 TRP 43 HB3 -0.03 -0.03 0.03 -0.04 3.23 3.16 1cksA1 TRP 43 HD1 0.10 0.02 -0.20 -0.04 7.22 7.10 1cksA1 TRP 43 HE1 0.15 -0.01 -0.09 -0.04 10.20 10.20 1cksA1 TRP 43 HE3 0.04 0.02 -0.36 -0.04 7.59 7.26 1cksA1 TRP 43 HZ2 0.18 0.09 0.04 -0.04 7.44 7.72 1cksA1 TRP 43 HZ3 0.07 0.07 -0.02 -0.04 7.13 7.21 1cksA1 TRP 43 HH2 0.16 0.17 -0.08 -0.04 7.19 7.40 1cksA1 ARG 44 H -0.46 0.50 -0.11 -0.55 8.46 7.83 1cksA1 ARG 44 HA 0.16 0.16 0.59 -0.75 4.34 4.49 1cksA1 ARG 44 HB2 -0.25 0.02 0.19 -0.04 1.90 1.81 1cksA1 ARG 44 HB3 -0.09 -0.04 0.05 -0.04 1.80 1.69 1cksA1 ARG 44 HG2 -0.16 0.08 0.08 -0.04 1.67 1.62 1cksA1 ARG 44 HG3 -1.17 0.13 0.12 -0.04 1.67 0.72 1cksA1 ARG 44 HD2 -0.36 -0.07 -0.02 -0.04 3.22 2.73 1cksA1 ARG 44 HD3 -0.28 -0.07 -0.04 -0.04 3.22 2.79 1cksA1 ARG 45 H -0.03 0.48 -0.16 -0.55 8.46 8.20 1cksA1 ARG 45 HA 0.01 0.02 0.37 -0.75 4.34 3.98 1cksA1 ARG 45 HB2 0.01 0.11 0.12 -0.04 1.90 2.10 1cksA1 ARG 45 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 1cksA1 ARG 45 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 1cksA1 ARG 45 HG3 -0.04 0.07 0.05 -0.04 1.67 1.72 1cksA1 ARG 45 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1cksA1 ARG 45 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 1cksA1 LEU 46 H 0.09 0.20 -0.47 -0.55 8.37 7.65 1cksA1 LEU 46 HA 0.05 0.07 0.53 -0.75 4.35 4.24 1cksA1 LEU 46 HB2 0.12 0.08 0.20 -0.04 1.64 1.99 1cksA1 LEU 46 HB3 0.09 -0.07 -0.09 -0.04 1.64 1.53 1cksA1 LEU 46 HG 0.05 0.04 -0.03 -0.04 1.64 1.66 1cksA1 LEU 46 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 1cksA1 LEU 46 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1cksA1 GLY 47 H 0.11 0.30 -0.33 -0.55 8.43 7.96 1cksA1 GLY 47 HA2 0.09 0.04 0.20 -0.51 4.01 3.82 1cksA1 GLY 47 HA3 0.07 0.16 0.81 -0.51 4.01 4.55 1cksA1 VAL 48 H 0.23 0.36 0.05 -0.55 8.24 8.33 1cksA1 VAL 48 HA 0.21 0.04 0.43 -0.75 4.13 4.05 1cksA1 VAL 48 HB 0.43 0.01 0.00 -0.04 2.12 2.53 1cksA1 VAL 48 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.62 1cksA1 VAL 48 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 1cksA1 GLN 49 H 0.29 0.18 0.10 -0.55 8.47 8.49 1cksA1 GLN 49 HA 0.17 0.18 0.85 -0.75 4.36 4.81 1cksA1 GLN 49 HB2 0.03 -0.00 0.20 -0.04 2.15 2.33 1cksA1 GLN 49 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1cksA1 GLN 49 HG2 0.11 0.11 -0.25 -0.04 2.40 2.33 1cksA1 GLN 49 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.38 1cksA1 GLN 49 HE21 0.05 -0.05 -0.05 -0.04 6.97 6.88 1cksA1 GLN 49 HE22 0.07 0.06 -0.11 -0.04 7.69 7.68 1cksA1 GLN 50 H 0.24 0.41 0.09 -0.55 8.47 8.66 1cksA1 GLN 50 HA -0.08 0.11 0.71 -0.75 4.36 4.35 1cksA1 GLN 50 HB2 -0.23 -0.05 0.03 -0.04 2.15 1.86 1cksA1 GLN 50 HB3 -0.29 0.01 -0.24 -0.04 2.02 1.45 1cksA1 GLN 50 HG2 -0.29 0.01 -0.17 -0.04 2.40 1.90 1cksA1 GLN 50 HG3 -0.05 0.17 -0.26 -0.04 2.39 2.21 1cksA1 GLN 50 HE21 -1.01 -0.02 -0.18 -0.04 6.97 5.71 1cksA1 GLN 50 HE22 -2.34 0.03 -0.17 -0.04 7.69 5.17 1cksA1 SER 51 H 0.25 0.09 0.10 -0.55 8.46 8.35 1cksA1 SER 51 HA 0.18 0.04 0.38 -0.75 4.49 4.34 1cksA1 SER 51 HB2 0.26 -0.01 0.05 -0.04 3.95 4.22 1cksA1 SER 51 HB3 0.10 0.05 0.13 -0.04 3.93 4.16 1cksA1 LEU 52 H 0.14 0.07 0.18 -0.55 8.37 8.21 1cksA1 LEU 52 HA 0.34 0.14 0.58 -0.75 4.35 4.65 1cksA1 LEU 52 HB2 0.06 -0.00 0.09 -0.04 1.64 1.75 1cksA1 LEU 52 HB3 0.08 -0.02 0.13 -0.04 1.64 1.78 1cksA1 LEU 52 HG 0.10 -0.03 0.08 -0.04 1.64 1.76 1cksA1 LEU 52 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1cksA1 LEU 52 HD23 0.04 0.02 0.00 -0.04 0.89 0.92 1cksA1 GLY 53 H 0.22 0.15 0.10 -0.55 8.43 8.35 1cksA1 GLY 53 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1cksA1 GLY 53 HA3 -0.07 0.20 0.73 -0.51 4.01 4.36 1cksA1 TRP 54 H 0.38 0.26 -0.42 -0.55 7.97 7.64 1cksA1 TRP 54 HA 0.02 0.04 0.36 -0.75 4.62 4.29 1cksA1 TRP 54 HB2 -0.08 0.09 -0.00 -0.04 3.23 3.19 1cksA1 TRP 54 HB3 -0.22 0.00 -0.14 -0.04 3.23 2.83 1cksA1 TRP 54 HD1 0.00 0.28 -0.14 -0.04 7.22 7.33 1cksA1 TRP 54 HE1 -0.04 -0.07 -0.05 -0.04 10.20 10.00 1cksA1 TRP 54 HE3 -0.07 0.01 -0.01 -0.04 7.59 7.48 1cksA1 TRP 54 HZ2 -0.04 -0.01 -0.09 -0.04 7.44 7.26 1cksA1 TRP 54 HZ3 -0.15 0.05 -0.31 -0.04 7.13 6.68 1cksA1 TRP 54 HH2 -0.08 0.02 -0.29 -0.04 7.19 6.80 1cksA1 VAL 55 H 0.33 0.19 0.18 -0.55 8.24 8.38 1cksA1 VAL 55 HA 0.39 0.11 0.81 -0.75 4.13 4.69 1cksA1 VAL 55 HB 0.17 -0.03 0.10 -0.04 2.12 2.32 1cksA1 VAL 55 HG13 0.19 0.00 -0.22 -0.04 0.97 0.90 1cksA1 VAL 55 HG23 0.16 0.06 -0.10 -0.04 0.95 1.02 1cksA1 HIS 56 H 0.42 0.23 0.07 -0.55 8.41 8.59 1cksA1 HIS 56 HA 0.06 0.06 0.55 -0.75 4.63 4.55 1cksA1 HIS 56 HB2 0.13 0.03 0.11 -0.04 3.26 3.49 1cksA1 HIS 56 HB3 0.21 0.14 0.27 -0.04 3.20 3.77 1cksA1 HIS 56 HD2 -0.03 -0.00 0.07 -0.04 6.97 6.97 1cksA1 HIS 56 HE1 -0.01 0.13 -0.05 -0.04 7.75 7.78 1cksA1 TYR 57 H 0.25 0.16 0.22 -0.55 8.29 8.38 1cksA1 TYR 57 HA -0.05 0.28 1.01 -0.75 4.56 5.04 1cksA1 TYR 57 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 1cksA1 TYR 57 HB3 0.01 0.02 -0.06 -0.04 2.98 2.91 1cksA1 TYR 57 HD2 0.04 0.05 0.05 -0.04 7.15 7.25 1cksA1 TYR 57 HE2 0.13 -0.01 0.00 -0.04 6.85 6.93 1cksA1 MET 58 H -0.49 0.18 0.06 -0.55 8.47 7.67 1cksA1 MET 58 HA -0.26 0.18 0.89 -0.75 4.52 4.57 1cksA1 MET 58 HB2 -0.83 -0.01 -0.31 -0.04 2.15 0.96 1cksA1 MET 58 HB3 -0.54 -0.05 -0.13 -0.04 2.03 1.26 1cksA1 MET 58 HG2 -0.12 0.35 -0.15 -0.04 2.63 2.67 1cksA1 MET 58 HG3 -0.13 -0.01 0.05 -0.04 2.56 2.43 1cksA1 MET 58 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 1cksA1 ILE 59 H -0.12 0.16 0.08 -0.55 8.25 7.82 1cksA1 ILE 59 HA 0.03 0.08 0.62 -0.75 4.18 4.16 1cksA1 ILE 59 HB -0.04 -0.04 0.09 -0.04 1.89 1.86 1cksA1 ILE 59 HG12 -0.07 -0.11 -0.12 -0.04 1.49 1.14 1cksA1 ILE 59 HG13 -0.01 0.08 -0.08 -0.04 1.21 1.15 1cksA1 ILE 59 HG23 0.01 0.05 -0.13 -0.04 0.93 0.82 1cksA1 ILE 59 HD13 0.06 0.03 -0.10 -0.04 0.88 0.83 1cksA1 HIS 60 H 0.12 0.12 0.08 -0.55 8.41 8.18 1cksA1 HIS 60 HA -0.04 -0.01 0.42 -0.75 4.63 4.24 1cksA1 HIS 60 HB2 -0.03 -0.02 0.12 -0.04 3.26 3.28 1cksA1 HIS 60 HB3 -0.04 0.03 0.05 -0.04 3.20 3.20 1cksA1 HIS 60 HD2 -0.04 -0.03 0.03 -0.04 6.97 6.88 1cksA1 HIS 60 HE1 -0.10 -0.03 0.01 -0.04 7.75 7.59 1cksA1 GLU 61 H -0.51 0.03 0.12 -0.55 8.60 7.69 1cksA1 GLU 61 HA -0.15 0.10 0.41 -0.75 4.29 3.89 1cksA1 GLU 61 HB2 -0.27 -0.02 0.13 -0.04 2.09 1.88 1cksA1 GLU 61 HB3 -0.52 -0.06 0.08 -0.04 1.99 1.45 1cksA1 GLU 61 HG2 -0.11 0.06 -0.02 -0.04 2.34 2.24 1cksA1 GLU 61 HG3 -0.13 -0.04 -0.02 -0.04 2.34 2.11 1cksA1 PRO 62 HA -0.02 0.05 0.62 -0.51 4.44 4.59 1cksA1 PRO 62 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 1cksA1 PRO 62 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1cksA1 PRO 62 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.03 1cksA1 PRO 62 HG3 -0.01 0.14 0.04 -0.04 2.03 2.16 1cksA1 PRO 62 HD2 -0.04 0.04 0.18 -0.04 3.68 3.82 1cksA1 PRO 62 HD3 -0.06 0.10 0.21 -0.04 3.65 3.86 1cksA1 GLU 63 H -0.05 0.12 0.11 -0.55 8.60 8.23 1cksA1 GLU 63 HA -0.06 0.06 0.41 -0.75 4.29 3.94 1cksA1 GLU 63 HB2 -0.05 -0.03 0.12 -0.04 2.09 2.09 1cksA1 GLU 63 HB3 -0.10 0.05 0.06 -0.04 1.99 1.96 1cksA1 GLU 63 HG2 -0.05 0.05 0.10 -0.04 2.34 2.40 1cksA1 GLU 63 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.23 1cksA1 PRO 64 HA 0.06 0.07 0.54 -0.51 4.44 4.60 1cksA1 PRO 64 HB2 0.02 0.03 -0.15 -0.04 2.28 2.14 1cksA1 PRO 64 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1cksA1 PRO 64 HG2 -0.02 -0.02 0.04 -0.04 2.03 2.00 1cksA1 PRO 64 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1cksA1 PRO 64 HD2 -0.04 0.04 0.23 -0.04 3.68 3.88 1cksA1 PRO 64 HD3 -0.01 0.22 0.09 -0.04 3.65 3.91 1cksA1 HIS 65 H 0.22 0.15 0.09 -0.55 8.41 8.33 1cksA1 HIS 65 HA -0.01 0.12 0.71 -0.75 4.63 4.70 1cksA1 HIS 65 HB2 0.00 -0.03 0.20 -0.04 3.26 3.40 1cksA1 HIS 65 HB3 -0.00 0.01 0.06 -0.04 3.20 3.23 1cksA1 HIS 65 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1cksA1 HIS 65 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.67 1cksA1 ILE 66 H -0.01 0.24 0.05 -0.55 8.25 7.97 1cksA1 ILE 66 HA 0.04 0.11 0.77 -0.75 4.18 4.35 1cksA1 ILE 66 HB -0.02 -0.01 0.03 -0.04 1.89 1.86 1cksA1 ILE 66 HG12 0.01 0.01 -0.19 -0.04 1.49 1.28 1cksA1 ILE 66 HG13 -0.02 0.05 -0.42 -0.04 1.21 0.78 1cksA1 ILE 66 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.62 1cksA1 ILE 66 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1cksA1 LEU 67 H 0.06 0.21 0.14 -0.55 8.37 8.24 1cksA1 LEU 67 HA -0.10 0.11 0.73 -0.75 4.35 4.33 1cksA1 LEU 67 HB2 0.23 -0.01 0.09 -0.04 1.64 1.92 1cksA1 LEU 67 HB3 -0.27 0.04 -0.03 -0.04 1.64 1.34 1cksA1 LEU 67 HG 0.07 -0.00 -0.10 -0.04 1.64 1.56 1cksA1 LEU 67 HD13 0.19 0.00 -0.02 -0.04 0.93 1.05 1cksA1 LEU 67 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 1cksA1 LEU 68 H -0.24 0.19 0.12 -0.55 8.37 7.89 1cksA1 LEU 68 HA -0.03 0.11 0.75 -0.75 4.35 4.43 1cksA1 LEU 68 HB2 -0.14 -0.01 0.15 -0.04 1.64 1.59 1cksA1 LEU 68 HB3 -0.07 0.03 -0.01 -0.04 1.64 1.55 1cksA1 LEU 68 HG -0.07 0.02 -0.15 -0.04 1.64 1.40 1cksA1 LEU 68 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 1cksA1 LEU 68 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.76 1cksA1 PHE 69 H 0.16 0.23 0.16 -0.55 8.34 8.34 1cksA1 PHE 69 HA -0.00 0.20 0.95 -0.75 4.62 5.01 1cksA1 PHE 69 HB2 -0.00 -0.02 0.02 -0.04 3.15 3.11 1cksA1 PHE 69 HB3 -0.00 0.05 -0.01 -0.04 3.06 3.06 1cksA1 PHE 69 HD2 -0.00 0.05 -0.10 -0.04 7.28 7.19 1cksA1 PHE 69 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.26 1cksA1 PHE 69 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1cksA1 ARG 70 H 0.13 0.31 0.20 -0.55 8.46 8.55 1cksA1 ARG 70 HA 0.07 0.15 0.59 -0.75 4.34 4.40 1cksA1 ARG 70 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 1cksA1 ARG 70 HB3 0.03 0.04 -0.09 -0.04 1.80 1.73 1cksA1 ARG 70 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 1cksA1 ARG 70 HG3 0.03 0.01 -0.22 -0.04 1.67 1.45 1cksA1 ARG 70 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1cksA1 ARG 70 HD3 0.00 0.00 -0.08 -0.04 3.22 3.10 1cksA1 ARG 71 H 0.03 0.31 0.11 -0.55 8.46 8.36 1cksA1 ARG 71 HA 0.03 0.15 0.67 -0.75 4.34 4.44 1cksA1 ARG 71 HB2 0.03 -0.02 -0.11 -0.04 1.90 1.75 1cksA1 ARG 71 HB3 0.02 -0.03 0.03 -0.04 1.80 1.77 1cksA1 ARG 71 HG2 0.01 0.19 -0.09 -0.04 1.67 1.73 1cksA1 ARG 71 HG3 0.02 0.00 0.11 -0.04 1.67 1.76 1cksA1 ARG 71 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.16 1cksA1 ARG 71 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1cksA1 PRO 72 HA 0.01 -0.00 0.60 -0.51 4.44 4.53 1cksA1 PRO 72 HB2 0.01 0.14 0.04 -0.04 2.28 2.42 1cksA1 PRO 72 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1cksA1 PRO 72 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1cksA1 PRO 72 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1cksA1 PRO 72 HD2 0.02 0.09 0.21 -0.04 3.68 3.95 1cksA1 PRO 72 HD3 0.02 0.12 0.09 -0.04 3.65 3.83 1cksA1 LEU 73 H 0.01 0.04 0.16 -0.55 8.37 8.03 1cksA1 LEU 73 HA 0.00 0.11 0.61 -0.75 4.35 4.32 1cksA1 LEU 73 HB2 0.00 -0.04 0.09 -0.04 1.64 1.64 1cksA1 LEU 73 HB3 0.00 0.09 0.11 -0.04 1.64 1.80 1cksA1 LEU 73 HG 0.00 -0.02 0.08 -0.04 1.64 1.67 1cksA1 LEU 73 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1cksA1 LEU 73 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1cksA1 PRO 74 HA 0.00 0.05 0.63 -0.51 4.44 4.61 1cksA1 PRO 74 HB2 -0.00 0.00 0.03 -0.04 2.28 2.27 1cksA1 PRO 74 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1cksA1 PRO 74 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1cksA1 PRO 74 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 1cksA1 PRO 74 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1cksA1 PRO 74 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 1cksA1 LYS 75 H 0.00 0.12 0.05 -0.55 8.42 8.05 1cksA1 LYS 75 HA 0.00 0.22 0.53 -0.75 4.32 4.32 1cksA1 LYS 75 HB2 0.00 -0.00 0.05 -0.04 1.87 1.87 1cksA1 LYS 75 HB3 0.00 0.08 -0.09 -0.04 1.79 1.74 1cksA1 LYS 75 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1cksA1 LYS 75 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1cksA1 LYS 75 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 1cksA1 LYS 75 HD3 0.00 0.10 -0.05 -0.04 1.68 1.69 1cksA1 LYS 75 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1cksA1 LYS 75 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92