============================================================================= 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 27.893 9.625 62.528 -99.200 -91.000 TYR 6 0.840 20.064 23.194 59.394 -99.200 -91.000 TYR 7 0.840 13.313 18.954 59.860 -99.200 -91.000 TYR 11 0.840 12.683 29.612 50.224 -99.200 -91.000 PHE 12 1.000 6.911 35.448 52.882 -99.200 -91.000 HIS 15 0.900 -0.292 33.084 44.327 -99.200 -91.000 TYR 16 0.840 2.616 27.124 46.062 -99.200 -91.000 TYR 18 0.840 8.466 28.056 47.538 -99.200 -91.000 HIS 20 0.900 16.402 25.160 50.366 -99.200 -91.000 HIS 35 0.900 8.488 7.608 43.268 -99.200 -91.000 TRP 42 1.040 7.354 13.918 52.455 -99.200 -91.000 TRP6 42 1.020 6.659 14.875 54.484 -99.200 -91.000 TRP 53 1.040 5.650 21.811 55.557 -99.200 -91.000 TRP6 53 1.020 6.603 23.794 54.696 -99.200 -91.000 HIS 55 0.900 10.428 15.177 47.056 -99.200 -91.000 TYR 56 0.840 8.876 22.798 45.282 -99.200 -91.000 HIS 59 0.900 19.351 21.498 45.238 -99.200 -91.000 HIS 64 0.900 29.551 13.875 41.899 -99.200 -91.000 PHE 68 1.000 43.207 18.093 38.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cksC1 ALA 2 HA 0.02 -0.04 0.19 -0.75 4.34 3.76 1cksC1 ALA 2 HB3 0.03 -0.02 0.02 -0.04 1.41 1.40 1cksC1 HIS 3 H 0.11 0.14 0.12 -0.55 8.41 8.22 1cksC1 HIS 3 HA -0.00 0.14 0.94 -0.75 4.63 4.95 1cksC1 HIS 3 HB2 0.00 -0.03 -0.22 -0.04 3.26 2.97 1cksC1 HIS 3 HB3 0.00 0.01 -0.15 -0.04 3.20 3.02 1cksC1 HIS 3 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 1cksC1 HIS 3 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.71 1cksC1 LYS 4 H -0.21 0.14 0.15 -0.55 8.42 7.94 1cksC1 LYS 4 HA -0.07 -0.01 0.28 -0.75 4.32 3.77 1cksC1 LYS 4 HB2 -0.02 0.05 0.23 -0.04 1.87 2.09 1cksC1 LYS 4 HB3 -0.11 -0.04 0.15 -0.04 1.79 1.75 1cksC1 LYS 4 HG2 0.04 0.03 0.01 -0.04 1.46 1.50 1cksC1 LYS 4 HG3 0.09 -0.05 -0.06 -0.04 1.46 1.40 1cksC1 LYS 4 HD2 0.06 0.10 -0.36 -0.04 1.69 1.46 1cksC1 LYS 4 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 1cksC1 LYS 4 HE2 0.06 0.01 -0.07 -0.04 2.99 2.95 1cksC1 LYS 4 HE3 0.08 0.00 -0.05 -0.04 2.99 2.98 1cksC1 GLN 5 H 0.01 0.13 -0.06 -0.55 8.47 8.00 1cksC1 GLN 5 HA 0.04 0.11 0.74 -0.75 4.36 4.49 1cksC1 GLN 5 HB2 0.05 0.10 0.15 -0.04 2.15 2.40 1cksC1 GLN 5 HB3 0.05 -0.07 0.07 -0.04 2.02 2.03 1cksC1 GLN 5 HG2 0.08 -0.07 0.01 -0.04 2.40 2.39 1cksC1 GLN 5 HG3 0.09 0.21 -0.08 -0.04 2.39 2.58 1cksC1 GLN 5 HE21 0.06 -0.04 0.06 -0.04 6.97 7.02 1cksC1 GLN 5 HE22 0.09 0.03 0.07 -0.04 7.69 7.84 1cksC1 ILE 6 H 0.02 0.16 0.22 -0.55 8.25 8.10 1cksC1 ILE 6 HA -0.08 0.19 0.75 -0.75 4.18 4.28 1cksC1 ILE 6 HB -0.03 -0.01 0.13 -0.04 1.89 1.94 1cksC1 ILE 6 HG12 -0.08 -0.04 0.04 -0.04 1.49 1.37 1cksC1 ILE 6 HG13 -0.02 -0.00 0.04 -0.04 1.21 1.18 1cksC1 ILE 6 HG23 -0.42 -0.00 -0.14 -0.04 0.93 0.32 1cksC1 ILE 6 HD13 0.01 0.03 -0.14 -0.04 0.88 0.74 1cksC1 TYR 7 H -0.06 0.54 0.28 -0.55 8.29 8.50 1cksC1 TYR 7 HA -0.05 0.16 0.89 -0.75 4.56 4.82 1cksC1 TYR 7 HB2 -0.06 0.07 -0.06 -0.04 3.06 2.96 1cksC1 TYR 7 HB3 -0.11 -0.11 0.12 -0.04 2.98 2.85 1cksC1 TYR 7 HD2 -0.02 -0.04 -0.17 -0.04 7.15 6.88 1cksC1 TYR 7 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.71 1cksC1 TYR 8 H -0.27 0.23 0.14 -0.55 8.29 7.84 1cksC1 TYR 8 HA -0.18 0.16 0.95 -0.75 4.56 4.75 1cksC1 TYR 8 HB2 -0.24 -0.03 0.16 -0.04 3.06 2.91 1cksC1 TYR 8 HB3 -0.22 0.07 0.05 -0.04 2.98 2.84 1cksC1 TYR 8 HD2 -0.21 -0.01 -0.02 -0.04 7.15 6.88 1cksC1 TYR 8 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.63 1cksC1 SER 9 H -0.04 0.55 0.25 -0.55 8.46 8.67 1cksC1 SER 9 HA -0.10 0.09 0.79 -0.75 4.49 4.53 1cksC1 SER 9 HB2 0.08 -0.01 0.16 -0.04 3.95 4.13 1cksC1 SER 9 HB3 0.20 -0.03 0.06 -0.04 3.93 4.12 1cksC1 ASP 10 H 0.04 0.05 0.16 -0.55 8.40 8.10 1cksC1 ASP 10 HA 0.03 0.04 0.48 -0.75 4.63 4.44 1cksC1 ASP 10 HB2 0.07 -0.00 0.07 -0.04 2.71 2.80 1cksC1 ASP 10 HB3 0.08 0.05 0.13 -0.04 2.70 2.91 1cksC1 LYS 11 H 0.12 0.05 0.19 -0.55 8.42 8.23 1cksC1 LYS 11 HA 0.18 0.28 0.82 -0.75 4.32 4.85 1cksC1 LYS 11 HB2 0.19 -0.07 0.14 -0.04 1.87 2.09 1cksC1 LYS 11 HB3 0.26 0.03 0.15 -0.04 1.79 2.19 1cksC1 LYS 11 HG2 0.27 0.03 -0.07 -0.04 1.46 1.65 1cksC1 LYS 11 HG3 0.12 -0.02 0.01 -0.04 1.46 1.53 1cksC1 LYS 11 HD2 0.18 -0.02 0.03 -0.04 1.69 1.84 1cksC1 LYS 11 HD3 0.41 -0.01 -0.03 -0.04 1.68 2.01 1cksC1 LYS 11 HE2 0.31 -0.01 -0.03 -0.04 2.99 3.22 1cksC1 LYS 11 HE3 0.11 0.02 0.01 -0.04 2.99 3.08 1cksC1 TYR 12 H 0.06 0.54 0.42 -0.55 8.29 8.75 1cksC1 TYR 12 HA 0.18 0.14 0.46 -0.75 4.56 4.58 1cksC1 TYR 12 HB2 -0.04 -0.02 0.16 -0.04 3.06 3.12 1cksC1 TYR 12 HB3 0.01 0.08 0.03 -0.04 2.98 3.07 1cksC1 TYR 12 HD2 -0.05 0.08 -0.14 -0.04 7.15 7.00 1cksC1 TYR 12 HE2 -0.35 -0.04 -0.17 -0.04 6.85 6.25 1cksC1 PHE 13 H -0.13 0.29 0.23 -0.55 8.34 8.18 1cksC1 PHE 13 HA 0.22 0.12 1.01 -0.75 4.62 5.21 1cksC1 PHE 13 HB2 0.04 0.19 0.08 -0.04 3.15 3.42 1cksC1 PHE 13 HB3 0.05 -0.06 -0.14 -0.04 3.06 2.87 1cksC1 PHE 13 HD2 0.06 0.10 -0.21 -0.04 7.28 7.19 1cksC1 PHE 13 HE2 0.03 0.00 -0.06 -0.04 7.38 7.31 1cksC1 PHE 13 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1cksC1 ASP 14 H 0.36 0.47 0.27 -0.55 8.40 8.95 1cksC1 ASP 14 HA 0.06 0.25 0.89 -0.75 4.63 5.08 1cksC1 ASP 14 HB2 0.14 -0.07 0.23 -0.04 2.71 2.98 1cksC1 ASP 14 HB3 0.19 0.08 -0.02 -0.04 2.70 2.91 1cksC1 GLU 15 H 0.06 0.14 0.16 -0.55 8.60 8.41 1cksC1 GLU 15 HA -0.06 0.13 0.46 -0.75 4.29 4.06 1cksC1 GLU 15 HB2 -0.10 -0.04 0.11 -0.04 2.09 2.02 1cksC1 GLU 15 HB3 -0.38 0.05 0.08 -0.04 1.99 1.70 1cksC1 GLU 15 HG2 -0.04 0.04 0.06 -0.04 2.34 2.37 1cksC1 GLU 15 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 1cksC1 HIS 16 H 0.05 -0.13 -0.21 -0.55 8.41 7.58 1cksC1 HIS 16 HA -0.14 0.28 1.00 -0.75 4.63 5.01 1cksC1 HIS 16 HB2 -0.18 -0.05 -0.02 -0.04 3.26 2.98 1cksC1 HIS 16 HB3 -0.47 0.02 0.03 -0.04 3.20 2.75 1cksC1 HIS 16 HD2 0.05 -0.04 -0.08 -0.04 6.97 6.85 1cksC1 HIS 16 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1cksC1 TYR 17 H 0.14 -0.05 0.10 -0.55 8.29 7.93 1cksC1 TYR 17 HA -0.16 0.31 1.14 -0.75 4.56 5.10 1cksC1 TYR 17 HB2 -0.53 -0.11 -0.06 -0.04 3.06 2.32 1cksC1 TYR 17 HB3 -0.68 0.20 0.06 -0.04 2.98 2.53 1cksC1 TYR 17 HD2 -0.11 -0.03 0.01 -0.04 7.15 6.97 1cksC1 TYR 17 HE2 -0.05 0.00 -0.03 -0.04 6.85 6.74 1cksC1 GLU 18 H -0.17 0.22 0.23 -0.55 8.60 8.34 1cksC1 GLU 18 HA 0.09 0.24 1.11 -0.75 4.29 4.98 1cksC1 GLU 18 HB2 0.11 0.05 0.13 -0.04 2.09 2.35 1cksC1 GLU 18 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 1cksC1 GLU 18 HG2 -0.28 -0.03 0.05 -0.04 2.34 2.04 1cksC1 GLU 18 HG3 -0.46 -0.00 -0.08 -0.04 2.34 1.75 1cksC1 TYR 19 H 0.05 0.73 0.45 -0.55 8.29 8.96 1cksC1 TYR 19 HA 0.16 0.21 1.05 -0.75 4.56 5.22 1cksC1 TYR 19 HB2 -1.56 -0.04 -0.14 -0.04 3.06 1.28 1cksC1 TYR 19 HB3 -0.22 0.02 -0.04 -0.04 2.98 2.69 1cksC1 TYR 19 HD2 -0.22 0.06 -0.16 -0.04 7.15 6.79 1cksC1 TYR 19 HE2 -0.19 -0.05 -0.10 -0.04 6.85 6.46 1cksC1 ARG 20 H 0.14 0.29 0.21 -0.55 8.46 8.54 1cksC1 ARG 20 HA 0.05 0.15 0.42 -0.75 4.34 4.21 1cksC1 ARG 20 HB2 -0.13 0.16 0.01 -0.04 1.90 1.90 1cksC1 ARG 20 HB3 -0.14 0.03 -0.15 -0.04 1.80 1.50 1cksC1 ARG 20 HG2 -1.57 -0.05 -0.16 -0.04 1.67 -0.14 1cksC1 ARG 20 HG3 -0.51 -0.05 -0.17 -0.04 1.67 0.90 1cksC1 ARG 20 HD2 -0.60 -0.06 -0.16 -0.04 3.22 2.36 1cksC1 ARG 20 HD3 -0.24 0.09 -0.27 -0.04 3.22 2.77 1cksC1 HIS 21 H 0.02 0.20 0.14 -0.55 8.41 8.22 1cksC1 HIS 21 HA -0.00 0.19 0.92 -0.75 4.63 4.97 1cksC1 HIS 21 HB2 0.03 -0.05 0.00 -0.04 3.26 3.20 1cksC1 HIS 21 HB3 -0.04 0.07 -0.05 -0.04 3.20 3.14 1cksC1 HIS 21 HD2 0.19 0.08 -0.35 -0.04 6.97 6.85 1cksC1 HIS 21 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.64 1cksC1 VAL 22 H -0.06 0.27 0.18 -0.55 8.24 8.08 1cksC1 VAL 22 HA -0.23 0.30 0.97 -0.75 4.13 4.42 1cksC1 VAL 22 HB -0.23 -0.04 0.08 -0.04 2.12 1.88 1cksC1 VAL 22 HG13 -0.37 0.00 -0.20 -0.04 0.97 0.36 1cksC1 VAL 22 HG23 -0.34 -0.01 -0.19 -0.04 0.95 0.37 1cksC1 MET 23 H -0.07 0.62 0.27 -0.55 8.47 8.74 1cksC1 MET 23 HA -0.10 0.13 0.94 -0.75 4.52 4.73 1cksC1 MET 23 HB2 0.05 -0.03 0.16 -0.04 2.15 2.28 1cksC1 MET 23 HB3 -0.07 0.06 -0.05 -0.04 2.03 1.93 1cksC1 MET 23 HG2 -0.10 0.04 0.03 -0.04 2.63 2.56 1cksC1 MET 23 HG3 -0.05 -0.02 -0.22 -0.04 2.56 2.23 1cksC1 MET 23 HE3 0.16 -0.01 -0.19 -0.04 2.10 2.02 1cksC1 LEU 24 H -0.10 0.18 0.12 -0.55 8.37 8.02 1cksC1 LEU 24 HA -0.09 0.21 0.87 -0.75 4.35 4.58 1cksC1 LEU 24 HB2 -0.07 -0.03 -0.01 -0.04 1.64 1.49 1cksC1 LEU 24 HB3 -0.06 0.05 -0.02 -0.04 1.64 1.56 1cksC1 LEU 24 HG -0.11 -0.02 -0.16 -0.04 1.64 1.31 1cksC1 LEU 24 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.71 1cksC1 LEU 24 HD23 -0.11 0.02 -0.17 -0.04 0.89 0.60 1cksC1 PRO 25 HA -0.07 0.06 0.66 -0.51 4.44 4.58 1cksC1 PRO 25 HB2 -0.09 -0.09 0.04 -0.04 2.28 2.10 1cksC1 PRO 25 HB3 -0.08 0.05 0.08 -0.04 2.02 2.03 1cksC1 PRO 25 HG2 -0.05 -0.05 0.07 -0.04 2.03 1.96 1cksC1 PRO 25 HG3 -0.05 0.14 -0.10 -0.04 2.03 1.98 1cksC1 PRO 25 HD2 -0.06 0.11 0.18 -0.04 3.68 3.87 1cksC1 PRO 25 HD3 -0.05 0.36 -0.18 -0.04 3.65 3.75 1cksC1 ARG 26 H -0.06 0.19 0.16 -0.55 8.46 8.19 1cksC1 ARG 26 HA -0.04 0.10 0.29 -0.75 4.34 3.94 1cksC1 ARG 26 HB2 -0.04 0.06 0.17 -0.04 1.90 2.04 1cksC1 ARG 26 HB3 -0.05 -0.05 0.17 -0.04 1.80 1.83 1cksC1 ARG 26 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 1cksC1 ARG 26 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1cksC1 ARG 26 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1cksC1 ARG 26 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1cksC1 GLU 27 H -0.06 0.02 -0.33 -0.55 8.60 7.68 1cksC1 GLU 27 HA -0.03 0.08 0.19 -0.75 4.29 3.79 1cksC1 GLU 27 HB2 -0.05 -0.02 0.06 -0.04 2.09 2.04 1cksC1 GLU 27 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 1cksC1 GLU 27 HG2 -0.07 0.06 0.04 -0.04 2.34 2.32 1cksC1 GLU 27 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 1cksC1 LEU 28 H -0.04 0.21 -0.26 -0.55 8.37 7.74 1cksC1 LEU 28 HA -0.02 0.07 0.32 -0.75 4.35 3.97 1cksC1 LEU 28 HB2 -0.03 -0.09 0.10 -0.04 1.64 1.58 1cksC1 LEU 28 HB3 -0.04 0.07 0.07 -0.04 1.64 1.70 1cksC1 LEU 28 HG -0.02 -0.04 -0.00 -0.04 1.64 1.54 1cksC1 LEU 28 HD13 -0.00 0.02 0.09 -0.04 0.93 1.00 1cksC1 LEU 28 HD23 -0.02 0.06 0.04 -0.04 0.89 0.93 1cksC1 SER 29 H -0.04 0.42 -0.17 -0.55 8.46 8.12 1cksC1 SER 29 HA -0.03 0.01 0.39 -0.75 4.49 4.10 1cksC1 SER 29 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.98 1cksC1 SER 29 HB3 -0.05 -0.06 0.04 -0.04 3.93 3.82 1cksC1 LYS 30 H -0.02 0.35 -0.54 -0.55 8.42 7.66 1cksC1 LYS 30 HA -0.01 0.04 0.43 -0.75 4.32 4.03 1cksC1 LYS 30 HB2 -0.01 0.17 0.09 -0.04 1.87 2.08 1cksC1 LYS 30 HB3 -0.00 -0.08 0.09 -0.04 1.79 1.76 1cksC1 LYS 30 HG2 -0.00 -0.06 -0.00 -0.04 1.46 1.35 1cksC1 LYS 30 HG3 -0.01 0.21 0.04 -0.04 1.46 1.65 1cksC1 LYS 30 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1cksC1 LYS 30 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1cksC1 LYS 30 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 1cksC1 LYS 30 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1cksC1 GLN 31 H -0.01 0.57 -0.30 -0.55 8.47 8.18 1cksC1 GLN 31 HA 0.00 0.08 0.69 -0.75 4.36 4.37 1cksC1 GLN 31 HB2 -0.00 0.24 0.18 -0.04 2.15 2.53 1cksC1 GLN 31 HB3 0.01 -0.07 -0.00 -0.04 2.02 1.92 1cksC1 GLN 31 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1cksC1 GLN 31 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1cksC1 GLN 31 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.86 1cksC1 GLN 31 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1cksC1 VAL 32 H -0.01 0.30 -0.23 -0.55 8.24 7.75 1cksC1 VAL 32 HA -0.01 0.02 0.53 -0.75 4.13 3.92 1cksC1 VAL 32 HB -0.02 0.13 0.15 -0.04 2.12 2.34 1cksC1 VAL 32 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1cksC1 VAL 32 HG23 -0.04 -0.03 0.02 -0.04 0.95 0.86 1cksC1 PRO 33 HA -0.04 0.02 0.43 -0.51 4.44 4.34 1cksC1 PRO 33 HB2 -0.49 0.13 -0.01 -0.04 2.28 1.88 1cksC1 PRO 33 HB3 -0.26 -0.06 0.09 -0.04 2.02 1.75 1cksC1 PRO 33 HG2 -0.15 -0.05 0.02 -0.04 2.03 1.81 1cksC1 PRO 33 HG3 -0.03 0.08 0.09 -0.04 2.03 2.12 1cksC1 PRO 33 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 1cksC1 PRO 33 HD3 -0.01 0.19 0.28 -0.04 3.65 4.07 1cksC1 LYS 34 H -0.02 0.07 0.20 -0.55 8.42 8.11 1cksC1 LYS 34 HA -0.02 0.34 1.06 -0.75 4.32 4.95 1cksC1 LYS 34 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1cksC1 LYS 34 HB3 -0.00 0.08 0.07 -0.04 1.79 1.90 1cksC1 LYS 34 HG2 0.00 0.05 0.10 -0.04 1.46 1.57 1cksC1 LYS 34 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1cksC1 LYS 34 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1cksC1 LYS 34 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1cksC1 LYS 34 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1cksC1 LYS 34 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1cksC1 THR 35 H -0.00 0.01 0.03 -0.55 8.28 7.77 1cksC1 THR 35 HA 0.03 0.21 0.60 -0.75 4.39 4.48 1cksC1 THR 35 HB 0.09 0.01 0.09 -0.04 4.32 4.47 1cksC1 THR 35 HG23 0.04 -0.00 -0.04 -0.04 1.22 1.18 1cksC1 HIS 36 H -0.12 0.27 -0.21 -0.55 8.41 7.80 1cksC1 HIS 36 HA 0.02 0.08 0.51 -0.75 4.63 4.48 1cksC1 HIS 36 HB2 0.03 -0.01 0.11 -0.04 3.26 3.36 1cksC1 HIS 36 HB3 0.03 0.07 -0.23 -0.04 3.20 3.03 1cksC1 HIS 36 HD2 0.03 -0.07 -0.14 -0.04 6.97 6.74 1cksC1 HIS 36 HE1 0.05 -0.08 -0.02 -0.04 7.75 7.66 1cksC1 LEU 37 H 0.12 0.10 0.07 -0.55 8.37 8.11 1cksC1 LEU 37 HA -0.00 0.09 0.46 -0.75 4.35 4.14 1cksC1 LEU 37 HB2 0.07 -0.05 0.07 -0.04 1.64 1.68 1cksC1 LEU 37 HB3 0.01 0.18 0.05 -0.04 1.64 1.84 1cksC1 LEU 37 HG -0.06 -0.05 -0.10 -0.04 1.64 1.38 1cksC1 LEU 37 HD13 -0.02 0.08 -0.04 -0.04 0.93 0.90 1cksC1 LEU 37 HD23 -0.47 -0.01 -0.40 -0.04 0.89 -0.03 1cksC1 MET 38 H 0.69 0.14 0.14 -0.55 8.47 8.89 1cksC1 MET 38 HA 0.27 0.13 0.80 -0.75 4.52 4.95 1cksC1 MET 38 HB2 0.40 -0.04 0.13 -0.04 2.15 2.60 1cksC1 MET 38 HB3 0.31 0.03 0.03 -0.04 2.03 2.35 1cksC1 MET 38 HG2 0.10 0.01 -0.01 -0.04 2.63 2.68 1cksC1 MET 38 HG3 0.13 0.08 -0.03 -0.04 2.56 2.70 1cksC1 MET 38 HE3 -0.22 0.00 0.01 -0.04 2.10 1.85 1cksC1 SER 39 H 0.16 0.13 0.16 -0.55 8.46 8.37 1cksC1 SER 39 HA 0.11 0.21 0.73 -0.75 4.49 4.78 1cksC1 SER 39 HB2 -0.03 -0.04 0.18 -0.04 3.95 4.02 1cksC1 SER 39 HB3 0.04 0.14 0.15 -0.04 3.93 4.23 1cksC1 GLU 40 H -0.16 0.21 0.16 -0.55 8.60 8.26 1cksC1 GLU 40 HA -2.32 0.12 0.45 -0.75 4.29 1.79 1cksC1 GLU 40 HB2 -0.30 0.08 0.15 -0.04 2.09 1.99 1cksC1 GLU 40 HB3 -0.34 -0.03 0.13 -0.04 1.99 1.71 1cksC1 GLU 40 HG2 -0.69 0.00 -0.12 -0.04 2.34 1.49 1cksC1 GLU 40 HG3 -2.09 0.03 0.07 -0.04 2.34 0.31 1cksC1 GLU 41 H -0.24 0.05 -0.15 -0.55 8.60 7.72 1cksC1 GLU 41 HA -0.20 0.11 0.28 -0.75 4.29 3.73 1cksC1 GLU 41 HB2 -0.08 -0.07 0.09 -0.04 2.09 1.99 1cksC1 GLU 41 HB3 -0.07 0.09 0.01 -0.04 1.99 1.98 1cksC1 GLU 41 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 1cksC1 GLU 41 HG3 -0.09 0.05 0.04 -0.04 2.34 2.30 1cksC1 GLU 42 H -0.10 0.02 -0.28 -0.55 8.60 7.70 1cksC1 GLU 42 HA 0.00 0.11 0.44 -0.75 4.29 4.09 1cksC1 GLU 42 HB2 0.09 0.01 0.12 -0.04 2.09 2.26 1cksC1 GLU 42 HB3 0.08 0.10 0.01 -0.04 1.99 2.14 1cksC1 GLU 42 HG2 0.06 0.08 0.03 -0.04 2.34 2.46 1cksC1 GLU 42 HG3 0.03 -0.13 0.04 -0.04 2.34 2.24 1cksC1 TRP 43 H -0.08 0.43 -0.06 -0.55 7.97 7.71 1cksC1 TRP 43 HA -0.03 0.12 0.64 -0.75 4.62 4.59 1cksC1 TRP 43 HB2 -0.04 -0.03 0.04 -0.04 3.23 3.17 1cksC1 TRP 43 HB3 -0.08 -0.01 0.05 -0.04 3.23 3.15 1cksC1 TRP 43 HD1 0.05 -0.02 -0.20 -0.04 7.22 7.02 1cksC1 TRP 43 HE1 0.14 -0.07 -0.15 -0.04 10.20 10.08 1cksC1 TRP 43 HE3 0.03 0.07 -0.39 -0.04 7.59 7.26 1cksC1 TRP 43 HZ2 0.18 0.27 -0.02 -0.04 7.44 7.82 1cksC1 TRP 43 HZ3 0.07 -0.02 -0.18 -0.04 7.13 6.95 1cksC1 TRP 43 HH2 0.17 0.04 -0.06 -0.04 7.19 7.30 1cksC1 ARG 44 H -0.22 0.53 -0.19 -0.55 8.46 8.03 1cksC1 ARG 44 HA 0.20 0.28 0.59 -0.75 4.34 4.66 1cksC1 ARG 44 HB2 -0.17 0.08 0.15 -0.04 1.90 1.92 1cksC1 ARG 44 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.70 1cksC1 ARG 44 HG2 -0.01 0.10 0.06 -0.04 1.67 1.78 1cksC1 ARG 44 HG3 -0.61 0.03 0.04 -0.04 1.67 1.09 1cksC1 ARG 44 HD2 -0.09 -0.05 -0.00 -0.04 3.22 3.04 1cksC1 ARG 44 HD3 0.03 0.03 0.05 -0.04 3.22 3.29 1cksC1 ARG 45 H -0.00 0.38 -0.13 -0.55 8.46 8.16 1cksC1 ARG 45 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1cksC1 ARG 45 HB2 0.02 0.13 0.16 -0.04 1.90 2.17 1cksC1 ARG 45 HB3 0.02 -0.02 0.01 -0.04 1.80 1.78 1cksC1 ARG 45 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1cksC1 ARG 45 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 1cksC1 ARG 45 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1cksC1 ARG 45 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1cksC1 LEU 46 H 0.10 0.22 -0.58 -0.55 8.37 7.57 1cksC1 LEU 46 HA 0.04 0.08 0.62 -0.75 4.35 4.33 1cksC1 LEU 46 HB2 0.11 0.12 0.16 -0.04 1.64 1.98 1cksC1 LEU 46 HB3 0.04 -0.08 -0.05 -0.04 1.64 1.52 1cksC1 LEU 46 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 1cksC1 LEU 46 HD13 0.03 0.03 -0.10 -0.04 0.93 0.85 1cksC1 LEU 46 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 1cksC1 GLY 47 H 0.10 0.43 -0.19 -0.55 8.43 8.23 1cksC1 GLY 47 HA2 0.08 0.02 0.25 -0.51 4.01 3.85 1cksC1 GLY 47 HA3 0.06 0.14 0.86 -0.51 4.01 4.56 1cksC1 VAL 48 H 0.18 0.27 0.08 -0.55 8.24 8.22 1cksC1 VAL 48 HA 0.17 0.03 0.40 -0.75 4.13 3.98 1cksC1 VAL 48 HB 0.43 0.04 -0.06 -0.04 2.12 2.49 1cksC1 VAL 48 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.58 1cksC1 VAL 48 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1cksC1 GLN 49 H 0.33 0.23 0.14 -0.55 8.47 8.62 1cksC1 GLN 49 HA 0.23 0.09 0.75 -0.75 4.36 4.67 1cksC1 GLN 49 HB2 0.11 0.08 -0.11 -0.04 2.15 2.19 1cksC1 GLN 49 HB3 0.07 0.00 0.13 -0.04 2.02 2.18 1cksC1 GLN 49 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.33 1cksC1 GLN 49 HG3 -0.02 -0.05 -0.18 -0.04 2.39 2.10 1cksC1 GLN 49 HE21 0.05 -0.04 -0.00 -0.04 6.97 6.94 1cksC1 GLN 49 HE22 0.07 0.05 -0.02 -0.04 7.69 7.74 1cksC1 GLN 50 H 0.27 0.36 0.18 -0.55 8.47 8.73 1cksC1 GLN 50 HA -0.06 0.15 0.83 -0.75 4.36 4.52 1cksC1 GLN 50 HB2 0.29 0.02 -0.11 -0.04 2.15 2.30 1cksC1 GLN 50 HB3 -0.06 -0.02 -0.03 -0.04 2.02 1.87 1cksC1 GLN 50 HG2 -0.21 0.10 -0.14 -0.04 2.40 2.10 1cksC1 GLN 50 HG3 -0.06 -0.10 -0.61 -0.04 2.39 1.58 1cksC1 GLN 50 HE21 -1.03 -0.02 -0.19 -0.04 6.97 5.69 1cksC1 GLN 50 HE22 -1.68 0.00 -0.21 -0.04 7.69 5.76 1cksC1 SER 51 H 0.26 0.10 0.07 -0.55 8.46 8.34 1cksC1 SER 51 HA 0.15 0.12 0.50 -0.75 4.49 4.51 1cksC1 SER 51 HB2 0.11 -0.08 0.19 -0.04 3.95 4.12 1cksC1 SER 51 HB3 0.12 0.03 0.10 -0.04 3.93 4.14 1cksC1 LEU 52 H 0.09 0.09 0.13 -0.55 8.37 8.14 1cksC1 LEU 52 HA 0.14 0.03 0.44 -0.75 4.35 4.20 1cksC1 LEU 52 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 1cksC1 LEU 52 HB3 -0.00 0.01 0.11 -0.04 1.64 1.72 1cksC1 LEU 52 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1cksC1 LEU 52 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 1cksC1 LEU 52 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1cksC1 GLY 53 H 0.13 0.12 0.17 -0.55 8.43 8.31 1cksC1 GLY 53 HA2 0.05 -0.01 0.30 -0.51 4.01 3.85 1cksC1 GLY 53 HA3 -0.08 0.10 0.36 -0.51 4.01 3.89 1cksC1 TRP 54 H 0.41 0.16 -0.18 -0.55 7.97 7.81 1cksC1 TRP 54 HA 0.05 0.09 0.50 -0.75 4.62 4.51 1cksC1 TRP 54 HB2 0.12 0.00 -0.02 -0.04 3.23 3.30 1cksC1 TRP 54 HB3 -0.06 0.01 -0.13 -0.04 3.23 3.01 1cksC1 TRP 54 HD1 0.10 0.27 -0.24 -0.04 7.22 7.31 1cksC1 TRP 54 HE1 0.00 -0.11 -0.10 -0.04 10.20 9.95 1cksC1 TRP 54 HE3 -0.06 0.02 0.02 -0.04 7.59 7.52 1cksC1 TRP 54 HZ2 -0.02 -0.02 -0.09 -0.04 7.44 7.27 1cksC1 TRP 54 HZ3 -0.10 -0.03 -0.29 -0.04 7.13 6.67 1cksC1 TRP 54 HH2 -0.03 -0.00 -0.22 -0.04 7.19 6.89 1cksC1 VAL 55 H 0.31 0.22 0.16 -0.55 8.24 8.39 1cksC1 VAL 55 HA 0.42 0.10 0.79 -0.75 4.13 4.69 1cksC1 VAL 55 HB 0.14 -0.00 0.06 -0.04 2.12 2.28 1cksC1 VAL 55 HG13 0.18 -0.01 -0.25 -0.04 0.97 0.86 1cksC1 VAL 55 HG23 0.17 0.02 -0.22 -0.04 0.95 0.88 1cksC1 HIS 56 H 0.47 0.22 0.06 -0.55 8.41 8.62 1cksC1 HIS 56 HA 0.09 0.06 0.61 -0.75 4.63 4.63 1cksC1 HIS 56 HB2 0.05 0.01 0.10 -0.04 3.26 3.38 1cksC1 HIS 56 HB3 0.24 0.13 0.28 -0.04 3.20 3.81 1cksC1 HIS 56 HD2 -0.05 0.02 0.09 -0.04 6.97 6.99 1cksC1 HIS 56 HE1 -0.01 0.15 -0.00 -0.04 7.75 7.84 1cksC1 TYR 57 H 0.34 0.20 0.21 -0.55 8.29 8.48 1cksC1 TYR 57 HA -0.02 0.18 0.75 -0.75 4.56 4.72 1cksC1 TYR 57 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.04 1cksC1 TYR 57 HB3 0.00 0.03 -0.05 -0.04 2.98 2.93 1cksC1 TYR 57 HD2 0.04 0.05 0.06 -0.04 7.15 7.26 1cksC1 TYR 57 HE2 0.17 -0.00 -0.01 -0.04 6.85 6.96 1cksC1 MET 58 H -0.49 0.21 0.06 -0.55 8.47 7.69 1cksC1 MET 58 HA -0.28 0.12 0.71 -0.75 4.52 4.32 1cksC1 MET 58 HB2 -0.61 0.06 -0.19 -0.04 2.15 1.36 1cksC1 MET 58 HB3 -0.93 -0.08 -0.07 -0.04 2.03 0.91 1cksC1 MET 58 HG2 -0.19 0.09 -0.31 -0.04 2.63 2.18 1cksC1 MET 58 HG3 -0.17 -0.02 0.08 -0.04 2.56 2.41 1cksC1 MET 58 HE3 -0.05 -0.02 -0.08 -0.04 2.10 1.92 1cksC1 ILE 59 H -0.15 0.15 0.07 -0.55 8.25 7.78 1cksC1 ILE 59 HA 0.00 0.09 0.73 -0.75 4.18 4.24 1cksC1 ILE 59 HB -0.06 -0.03 0.06 -0.04 1.89 1.82 1cksC1 ILE 59 HG12 -0.10 -0.13 -0.11 -0.04 1.49 1.10 1cksC1 ILE 59 HG13 -0.03 0.09 -0.09 -0.04 1.21 1.14 1cksC1 ILE 59 HG23 -0.00 0.07 -0.05 -0.04 0.93 0.90 1cksC1 ILE 59 HD13 0.04 0.03 -0.10 -0.04 0.88 0.81 1cksC1 HIS 60 H 0.08 0.13 0.09 -0.55 8.41 8.17 1cksC1 HIS 60 HA -0.08 0.04 0.58 -0.75 4.63 4.41 1cksC1 HIS 60 HB2 -0.09 -0.02 0.06 -0.04 3.26 3.17 1cksC1 HIS 60 HB3 -0.07 0.01 0.00 -0.04 3.20 3.10 1cksC1 HIS 60 HD2 -0.07 -0.02 -0.19 -0.04 6.97 6.64 1cksC1 HIS 60 HE1 -0.10 -0.04 -0.01 -0.04 7.75 7.56 1cksC1 GLU 61 H -0.64 0.06 0.10 -0.55 8.60 7.58 1cksC1 GLU 61 HA -0.16 0.07 0.25 -0.75 4.29 3.69 1cksC1 GLU 61 HB2 -0.41 -0.03 0.11 -0.04 2.09 1.72 1cksC1 GLU 61 HB3 -0.17 0.06 0.04 -0.04 1.99 1.88 1cksC1 GLU 61 HG2 -0.18 -0.01 0.04 -0.04 2.34 2.15 1cksC1 GLU 61 HG3 -0.15 0.03 0.05 -0.04 2.34 2.23 1cksC1 PRO 62 HA 0.01 -0.01 0.51 -0.51 4.44 4.44 1cksC1 PRO 62 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 1cksC1 PRO 62 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 1cksC1 PRO 62 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 1cksC1 PRO 62 HG3 -0.01 0.13 0.09 -0.04 2.03 2.19 1cksC1 PRO 62 HD2 -0.05 0.04 0.19 -0.04 3.68 3.81 1cksC1 PRO 62 HD3 -0.07 0.12 0.20 -0.04 3.65 3.86 1cksC1 GLU 63 H -0.02 0.07 0.15 -0.55 8.60 8.26 1cksC1 GLU 63 HA -0.04 0.14 0.57 -0.75 4.29 4.21 1cksC1 GLU 63 HB2 -0.07 -0.05 0.14 -0.04 2.09 2.07 1cksC1 GLU 63 HB3 -0.06 0.05 0.08 -0.04 1.99 2.02 1cksC1 GLU 63 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 1cksC1 GLU 63 HG3 0.00 0.11 -0.13 -0.04 2.34 2.28 1cksC1 PRO 64 HA 0.07 0.03 0.46 -0.51 4.44 4.48 1cksC1 PRO 64 HB2 0.02 0.06 -0.06 -0.04 2.28 2.26 1cksC1 PRO 64 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 1cksC1 PRO 64 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 1cksC1 PRO 64 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 1cksC1 PRO 64 HD2 -0.04 0.04 0.21 -0.04 3.68 3.86 1cksC1 PRO 64 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 1cksC1 HIS 65 H 0.21 0.14 0.13 -0.55 8.41 8.34 1cksC1 HIS 65 HA -0.01 0.10 0.77 -0.75 4.63 4.74 1cksC1 HIS 65 HB2 -0.00 -0.04 0.19 -0.04 3.26 3.37 1cksC1 HIS 65 HB3 -0.01 0.01 0.04 -0.04 3.20 3.20 1cksC1 HIS 65 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.91 1cksC1 HIS 65 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1cksC1 ILE 66 H -0.01 0.24 0.07 -0.55 8.25 8.00 1cksC1 ILE 66 HA 0.03 0.11 0.79 -0.75 4.18 4.36 1cksC1 ILE 66 HB -0.03 0.00 0.05 -0.04 1.89 1.88 1cksC1 ILE 66 HG12 0.01 0.03 -0.25 -0.04 1.49 1.24 1cksC1 ILE 66 HG13 -0.02 0.11 -0.45 -0.04 1.21 0.80 1cksC1 ILE 66 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1cksC1 ILE 66 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 1cksC1 LEU 67 H 0.04 0.17 0.13 -0.55 8.37 8.17 1cksC1 LEU 67 HA -0.11 0.15 0.80 -0.75 4.35 4.43 1cksC1 LEU 67 HB2 0.13 -0.02 0.07 -0.04 1.64 1.79 1cksC1 LEU 67 HB3 -0.34 0.03 -0.00 -0.04 1.64 1.29 1cksC1 LEU 67 HG 0.05 -0.00 -0.10 -0.04 1.64 1.56 1cksC1 LEU 67 HD13 0.17 0.00 -0.03 -0.04 0.93 1.03 1cksC1 LEU 67 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 1cksC1 LEU 68 H -0.32 0.21 0.12 -0.55 8.37 7.83 1cksC1 LEU 68 HA -0.09 0.18 0.95 -0.75 4.35 4.64 1cksC1 LEU 68 HB2 -0.14 -0.02 0.07 -0.04 1.64 1.51 1cksC1 LEU 68 HB3 -0.08 0.03 -0.03 -0.04 1.64 1.53 1cksC1 LEU 68 HG -0.09 -0.02 -0.21 -0.04 1.64 1.28 1cksC1 LEU 68 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.79 1cksC1 LEU 68 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 1cksC1 PHE 69 H 0.09 0.27 0.16 -0.55 8.34 8.30 1cksC1 PHE 69 HA -0.00 0.17 0.87 -0.75 4.62 4.90 1cksC1 PHE 69 HB2 -0.00 -0.01 -0.01 -0.04 3.15 3.09 1cksC1 PHE 69 HB3 -0.00 0.05 0.04 -0.04 3.06 3.11 1cksC1 PHE 69 HD2 -0.00 0.03 -0.07 -0.04 7.28 7.19 1cksC1 PHE 69 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 1cksC1 PHE 69 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.22 1cksC1 ARG 70 H 0.14 0.29 0.20 -0.55 8.46 8.53 1cksC1 ARG 70 HA 0.07 0.16 0.53 -0.75 4.34 4.35 1cksC1 ARG 70 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 1cksC1 ARG 70 HB3 0.03 0.03 -0.12 -0.04 1.80 1.70 1cksC1 ARG 70 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.57 1cksC1 ARG 70 HG3 0.03 0.01 -0.31 -0.04 1.67 1.36 1cksC1 ARG 70 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1cksC1 ARG 70 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 1cksC1 ARG 71 H 0.03 0.34 0.14 -0.55 8.46 8.43 1cksC1 ARG 71 HA 0.03 0.12 0.41 -0.75 4.34 4.14 1cksC1 ARG 71 HB2 0.02 0.03 0.12 -0.04 1.90 2.02 1cksC1 ARG 71 HB3 0.03 0.04 -0.07 -0.04 1.80 1.75 1cksC1 ARG 71 HG2 0.02 -0.08 -0.10 -0.04 1.67 1.46 1cksC1 ARG 71 HG3 0.01 0.14 -0.24 -0.04 1.67 1.54 1cksC1 ARG 71 HD2 0.00 0.03 -0.04 -0.04 3.22 3.16 1cksC1 ARG 71 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 1cksC1 PRO 72 HA 0.01 -0.02 0.46 -0.51 4.44 4.38 1cksC1 PRO 72 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1cksC1 PRO 72 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1cksC1 PRO 72 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 1cksC1 PRO 72 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1cksC1 PRO 72 HD2 0.01 0.10 0.16 -0.04 3.68 3.92 1cksC1 PRO 72 HD3 0.02 0.12 0.17 -0.04 3.65 3.92 1cksC1 LEU 73 H 0.01 0.04 0.15 -0.55 8.37 8.02 1cksC1 LEU 73 HA 0.00 0.12 0.51 -0.75 4.35 4.24 1cksC1 LEU 73 HB2 0.00 -0.07 -0.02 -0.04 1.64 1.51 1cksC1 LEU 73 HB3 0.00 0.07 -0.02 -0.04 1.64 1.65 1cksC1 LEU 73 HG 0.01 -0.02 0.05 -0.04 1.64 1.63 1cksC1 LEU 73 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1cksC1 LEU 73 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1cksC1 PRO 74 HA 0.00 0.03 0.55 -0.51 4.44 4.52 1cksC1 PRO 74 HB2 0.00 -0.07 0.03 -0.04 2.28 2.20 1cksC1 PRO 74 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1cksC1 PRO 74 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1cksC1 PRO 74 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 1cksC1 PRO 74 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 1cksC1 PRO 74 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 1cksC1 LYS 75 H 0.00 0.16 0.16 -0.55 8.42 8.19 1cksC1 LYS 75 HA 0.00 0.10 0.36 -0.75 4.32 4.03 1cksC1 LYS 75 HB2 0.00 0.01 0.18 -0.04 1.87 2.03 1cksC1 LYS 75 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 1cksC1 LYS 75 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1cksC1 LYS 75 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 1cksC1 LYS 75 HD2 0.00 -0.00 0.04 -0.04 1.69 1.68 1cksC1 LYS 75 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1cksC1 LYS 75 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1cksC1 LYS 75 HE3 0.00 0.02 0.04 -0.04 2.99 3.00 1cksC1 ASP 76 H 0.00 0.06 -0.20 -0.55 8.40 7.71 1cksC1 ASP 76 HA 0.00 0.16 0.53 -0.75 4.63 4.56 1cksC1 ASP 76 HB2 -0.00 0.05 0.10 -0.04 2.71 2.81 1cksC1 ASP 76 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 1cksC1 GLN 77 H 0.00 0.38 -0.39 -0.55 8.47 7.92 1cksC1 GLN 77 HA 0.00 0.14 0.83 -0.75 4.36 4.57 1cksC1 GLN 77 HB2 0.00 0.14 0.06 -0.04 2.15 2.31 1cksC1 GLN 77 HB3 0.00 -0.04 0.04 -0.04 2.02 1.97 1cksC1 GLN 77 HG2 0.00 0.03 0.04 -0.04 2.40 2.42 1cksC1 GLN 77 HG3 0.00 -0.09 -0.11 -0.04 2.39 2.15 1cksC1 GLN 77 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.95 1cksC1 GLN 77 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1cksC1 GLN 78 H 0.00 0.26 -0.25 -0.55 8.47 7.94 1cksC1 GLN 78 HA 0.00 0.05 0.53 -0.75 4.36 4.19 1cksC1 GLN 78 HB2 0.00 0.18 0.11 -0.04 2.15 2.40 1cksC1 GLN 78 HB3 0.00 -0.09 0.07 -0.04 2.02 1.96 1cksC1 GLN 78 HG2 0.00 -0.07 -0.06 -0.04 2.40 2.24 1cksC1 GLN 78 HG3 0.00 0.16 -0.21 -0.04 2.39 2.30 1cksC1 GLN 78 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.85 1cksC1 GLN 78 HE22 0.00 0.39 -0.22 -0.04 7.69 7.82 1cksC1 LYS 79 H 0.00 0.19 0.06 -0.55 8.42 8.11 1cksC1 LYS 79 HA 0.00 0.22 0.48 -0.75 4.32 4.27 1cksC1 LYS 79 HB2 0.00 0.09 -0.05 -0.04 1.87 1.86 1cksC1 LYS 79 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 1cksC1 LYS 79 HG2 0.00 -0.00 0.06 -0.04 1.46 1.47 1cksC1 LYS 79 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 1cksC1 LYS 79 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1cksC1 LYS 79 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1cksC1 LYS 79 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1cksC1 LYS 79 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96