============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 12 1.000 -62.873 19.451 7.419 -99.200 -91.000 TYR 33 0.840 -57.895 21.341 9.918 -99.200 -91.000 HIS 75 0.900 -41.229 19.238 1.025 -99.200 -91.000 HIS 81 0.900 -33.197 24.058 13.561 -99.200 -91.000 TYR 86 0.840 -39.293 28.081 19.162 -99.200 -91.000 HIS 93 0.900 -53.798 18.469 17.869 -99.200 -91.000 HIS 94 0.900 -44.191 14.471 19.076 -99.200 -91.000 HIS 95 0.900 -49.570 16.479 23.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cimC1 SER 2 HA -0.01 -0.02 0.24 -0.75 4.49 3.95 3cimC1 SER 2 HB2 -0.02 -0.09 -0.02 -0.04 3.95 3.78 3cimC1 SER 2 HB3 -0.02 0.07 0.09 -0.04 3.93 4.02 3cimC1 ILE 3 H -0.02 0.11 0.14 -0.55 8.25 7.93 3cimC1 ILE 3 HA -0.03 0.13 0.63 -0.75 4.18 4.15 3cimC1 ILE 3 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 3cimC1 ILE 3 HG12 -0.04 0.00 -0.02 -0.04 1.49 1.39 3cimC1 ILE 3 HG13 -0.02 -0.06 0.01 -0.04 1.21 1.10 3cimC1 ILE 3 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.73 3cimC1 ILE 3 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 3cimC1 ALA 4 H -0.04 0.71 0.42 -0.55 8.40 8.94 3cimC1 ALA 4 HA -0.04 0.19 0.95 -0.75 4.34 4.68 3cimC1 ALA 4 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.19 3cimC1 VAL 5 H -0.04 0.55 0.33 -0.55 8.24 8.53 3cimC1 VAL 5 HA -0.03 0.36 1.12 -0.75 4.13 4.83 3cimC1 VAL 5 HB -0.01 0.04 0.07 -0.04 2.12 2.18 3cimC1 VAL 5 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.80 3cimC1 VAL 5 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.90 3cimC1 GLY 6 H -0.01 0.61 0.34 -0.55 8.43 8.81 3cimC1 GLY 6 HA2 -0.03 0.24 1.06 -0.51 4.01 4.77 3cimC1 GLY 6 HA3 -0.02 -0.05 0.28 -0.51 4.01 3.71 3cimC1 MET 7 H 0.01 0.54 0.35 -0.55 8.47 8.83 3cimC1 MET 7 HA 0.03 0.38 1.12 -0.75 4.52 5.30 3cimC1 MET 7 HB2 0.07 -0.04 0.07 -0.04 2.15 2.21 3cimC1 MET 7 HB3 0.04 0.01 -0.10 -0.04 2.03 1.94 3cimC1 MET 7 HG2 0.03 0.05 -0.18 -0.04 2.63 2.50 3cimC1 MET 7 HG3 0.03 -0.09 -0.46 -0.04 2.56 2.00 3cimC1 MET 7 HE3 0.12 0.02 -0.19 -0.04 2.10 2.01 3cimC1 ILE 8 H 0.03 0.57 0.34 -0.55 8.25 8.64 3cimC1 ILE 8 HA 0.03 0.20 0.96 -0.75 4.18 4.61 3cimC1 ILE 8 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 3cimC1 ILE 8 HG12 0.01 0.05 0.03 -0.04 1.49 1.54 3cimC1 ILE 8 HG13 0.01 -0.09 -0.35 -0.04 1.21 0.74 3cimC1 ILE 8 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 3cimC1 ILE 8 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.75 3cimC1 GLU 9 H 0.03 0.76 0.36 -0.55 8.60 9.20 3cimC1 GLU 9 HA 0.04 0.33 1.15 -0.75 4.29 5.06 3cimC1 GLU 9 HB2 0.03 -0.03 -0.05 -0.04 2.09 2.00 3cimC1 GLU 9 HB3 0.02 -0.11 0.18 -0.04 1.99 2.04 3cimC1 GLU 9 HG2 0.03 0.02 -0.22 -0.04 2.34 2.12 3cimC1 GLU 9 HG3 0.03 0.03 -0.21 -0.04 2.34 2.15 3cimC1 THR 10 H 0.05 0.67 0.43 -0.55 8.28 8.88 3cimC1 THR 10 HA 0.02 0.12 1.22 -0.75 4.39 5.00 3cimC1 THR 10 HB 0.02 0.12 0.01 -0.04 4.32 4.43 3cimC1 THR 10 HG23 0.00 -0.03 -0.31 -0.04 1.22 0.84 3cimC1 ARG 11 H 0.02 0.62 0.31 -0.55 8.46 8.86 3cimC1 ARG 11 HA 0.04 0.30 0.88 -0.75 4.34 4.80 3cimC1 ARG 11 HB2 0.02 -0.02 0.08 -0.04 1.90 1.94 3cimC1 ARG 11 HB3 0.02 -0.00 0.24 -0.04 1.80 2.02 3cimC1 ARG 11 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.63 3cimC1 ARG 11 HG3 0.03 -0.01 -0.04 -0.04 1.67 1.61 3cimC1 ARG 11 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 3cimC1 ARG 11 HD3 0.02 0.09 0.04 -0.04 3.22 3.33 3cimC1 GLY 12 H 0.08 0.46 0.16 -0.55 8.43 8.57 3cimC1 GLY 12 HA2 0.09 -0.04 0.43 -0.51 4.01 3.98 3cimC1 GLY 12 HA3 0.06 0.24 0.84 -0.51 4.01 4.64 3cimC1 PHE 13 H 0.21 0.17 0.15 -0.55 8.34 8.33 3cimC1 PHE 13 HA 0.04 0.10 0.34 -0.75 4.62 4.36 3cimC1 PHE 13 HB2 0.05 0.00 0.06 -0.04 3.15 3.23 3cimC1 PHE 13 HB3 0.02 0.07 0.13 -0.04 3.06 3.24 3cimC1 PHE 13 HD2 0.05 0.01 -0.08 -0.04 7.28 7.23 3cimC1 PHE 13 HE2 -0.26 0.03 -0.06 -0.04 7.38 7.04 3cimC1 PHE 13 HZ -0.16 0.04 -0.05 -0.04 7.32 7.11 3cimC1 PRO 14 HA -0.19 0.06 0.43 -0.51 4.44 4.24 3cimC1 PRO 14 HB2 -0.01 0.10 0.01 -0.04 2.28 2.34 3cimC1 PRO 14 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 3cimC1 PRO 14 HG2 0.05 0.12 0.07 -0.04 2.03 2.23 3cimC1 PRO 14 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 3cimC1 PRO 14 HD2 0.09 0.11 0.12 -0.04 3.68 3.96 3cimC1 PRO 14 HD3 0.24 0.08 0.18 -0.04 3.65 4.11 3cimC1 ALA 15 H -0.03 0.18 -0.44 -0.55 8.40 7.56 3cimC1 ALA 15 HA -0.05 0.08 0.34 -0.75 4.34 3.95 3cimC1 ALA 15 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 3cimC1 VAL 16 H -0.11 0.34 -0.23 -0.55 8.24 7.69 3cimC1 VAL 16 HA -0.05 0.03 0.49 -0.75 4.13 3.85 3cimC1 VAL 16 HB 0.01 0.15 0.09 -0.04 2.12 2.34 3cimC1 VAL 16 HG13 -0.20 0.03 -0.15 -0.04 0.97 0.62 3cimC1 VAL 16 HG23 0.07 -0.03 -0.09 -0.04 0.95 0.85 3cimC1 VAL 17 H -0.40 0.50 -0.16 -0.55 8.24 7.63 3cimC1 VAL 17 HA -0.27 0.03 0.52 -0.75 4.13 3.66 3cimC1 VAL 17 HB -0.31 0.12 0.13 -0.04 2.12 2.02 3cimC1 VAL 17 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.69 3cimC1 VAL 17 HG23 -0.95 0.05 -0.02 -0.04 0.95 -0.00 3cimC1 GLU 18 H -0.14 0.57 -0.06 -0.55 8.60 8.43 3cimC1 GLU 18 HA -0.07 0.01 0.48 -0.75 4.29 3.96 3cimC1 GLU 18 HB2 -0.06 0.03 0.06 -0.04 2.09 2.07 3cimC1 GLU 18 HB3 -0.06 0.10 0.07 -0.04 1.99 2.06 3cimC1 GLU 18 HG2 -0.03 0.11 -0.17 -0.04 2.34 2.21 3cimC1 GLU 18 HG3 -0.03 -0.06 -0.44 -0.04 2.34 1.76 3cimC1 ALA 19 H -0.07 0.63 -0.17 -0.55 8.40 8.24 3cimC1 ALA 19 HA -0.03 0.04 0.51 -0.75 4.34 4.11 3cimC1 ALA 19 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3cimC1 ALA 20 H -0.07 0.62 -0.15 -0.55 8.40 8.24 3cimC1 ALA 20 HA -0.03 -0.05 0.37 -0.75 4.34 3.88 3cimC1 ALA 20 HB3 -0.07 0.04 0.12 -0.04 1.41 1.45 3cimC1 ASP 21 H -0.07 0.67 -0.09 -0.55 8.40 8.37 3cimC1 ASP 21 HA -0.04 0.04 0.40 -0.75 4.63 4.27 3cimC1 ASP 21 HB2 -0.06 0.09 0.10 -0.04 2.71 2.80 3cimC1 ASP 21 HB3 -0.04 0.04 0.09 -0.04 2.70 2.75 3cimC1 SER 22 H -0.03 0.68 -0.13 -0.55 8.46 8.43 3cimC1 SER 22 HA -0.02 0.00 0.42 -0.75 4.49 4.14 3cimC1 SER 22 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 3cimC1 SER 22 HB3 -0.02 0.00 -0.18 -0.04 3.93 3.69 3cimC1 MET 23 H -0.02 0.59 -0.25 -0.55 8.47 8.24 3cimC1 MET 23 HA -0.01 0.00 0.41 -0.75 4.52 4.17 3cimC1 MET 23 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 3cimC1 MET 23 HB3 -0.01 0.00 -0.14 -0.04 2.03 1.84 3cimC1 MET 23 HG2 -0.01 0.15 -0.26 -0.04 2.63 2.48 3cimC1 MET 23 HG3 -0.01 0.00 -0.00 -0.04 2.56 2.51 3cimC1 MET 23 HE3 0.00 0.02 -0.23 -0.04 2.10 1.85 3cimC1 VAL 24 H -0.02 0.59 -0.11 -0.55 8.24 8.15 3cimC1 VAL 24 HA -0.01 0.05 0.34 -0.75 4.13 3.76 3cimC1 VAL 24 HB -0.01 0.04 0.14 -0.04 2.12 2.26 3cimC1 VAL 24 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 3cimC1 VAL 24 HG23 -0.02 0.06 0.05 -0.04 0.95 1.00 3cimC1 LYS 25 H -0.01 0.26 -0.41 -0.55 8.42 7.70 3cimC1 LYS 25 HA -0.01 0.13 0.73 -0.75 4.32 4.42 3cimC1 LYS 25 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 3cimC1 LYS 25 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 3cimC1 LYS 25 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 3cimC1 LYS 25 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.42 3cimC1 LYS 25 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.49 3cimC1 LYS 25 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 3cimC1 LYS 25 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3cimC1 LYS 25 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3cimC1 ALA 26 H -0.01 0.25 -0.25 -0.55 8.40 7.85 3cimC1 ALA 26 HA -0.01 0.10 0.37 -0.75 4.34 4.05 3cimC1 ALA 26 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 3cimC1 ALA 27 H -0.01 0.34 -0.16 -0.55 8.40 8.03 3cimC1 ALA 27 HA -0.00 0.14 0.59 -0.75 4.34 4.31 3cimC1 ALA 27 HB3 -0.01 -0.05 -0.10 -0.04 1.41 1.21 3cimC1 ARG 28 H -0.00 0.10 0.07 -0.55 8.46 8.07 3cimC1 ARG 28 HA 0.00 0.24 0.62 -0.75 4.34 4.45 3cimC1 ARG 28 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 3cimC1 ARG 28 HB3 -0.00 -0.10 0.27 -0.04 1.80 1.92 3cimC1 ARG 28 HG2 0.00 -0.02 0.06 -0.04 1.67 1.68 3cimC1 ARG 28 HG3 0.01 -0.03 0.01 -0.04 1.67 1.61 3cimC1 ARG 28 HD2 0.01 0.08 0.01 -0.04 3.22 3.27 3cimC1 ARG 28 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 3cimC1 VAL 29 H 0.00 0.62 0.15 -0.55 8.24 8.46 3cimC1 VAL 29 HA 0.00 0.24 0.88 -0.75 4.13 4.50 3cimC1 VAL 29 HB -0.00 -0.01 -0.11 -0.04 2.12 1.95 3cimC1 VAL 29 HG13 -0.01 -0.05 -0.55 -0.04 0.97 0.32 3cimC1 VAL 29 HG23 -0.00 0.00 -0.33 -0.04 0.95 0.58 3cimC1 THR 30 H 0.01 0.54 0.36 -0.55 8.28 8.65 3cimC1 THR 30 HA 0.02 0.00 1.02 -0.75 4.39 4.67 3cimC1 THR 30 HB 0.05 0.00 0.08 -0.04 4.32 4.40 3cimC1 THR 30 HG23 0.04 0.01 -0.08 -0.04 1.22 1.16 3cimC1 LEU 31 H 0.02 0.22 0.17 -0.55 8.37 8.23 3cimC1 LEU 31 HA 0.02 0.11 0.86 -0.75 4.35 4.59 3cimC1 LEU 31 HB2 -0.00 -0.00 0.10 -0.04 1.64 1.69 3cimC1 LEU 31 HB3 -0.00 0.02 0.18 -0.04 1.64 1.80 3cimC1 LEU 31 HG 0.02 0.01 -0.21 -0.04 1.64 1.42 3cimC1 LEU 31 HD13 0.02 0.05 0.08 -0.04 0.93 1.04 3cimC1 LEU 31 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 3cimC1 VAL 32 H 0.06 0.71 0.48 -0.55 8.24 8.95 3cimC1 VAL 32 HA 0.15 0.23 0.77 -0.75 4.13 4.53 3cimC1 VAL 32 HB 0.07 -0.16 -0.08 -0.04 2.12 1.92 3cimC1 VAL 32 HG13 0.07 0.03 -0.34 -0.04 0.97 0.69 3cimC1 VAL 32 HG23 0.02 0.06 -0.16 -0.04 0.95 0.83 3cimC1 GLY 33 H 0.11 0.25 0.32 -0.55 8.43 8.57 3cimC1 GLY 33 HA2 0.21 0.12 0.72 -0.51 4.01 4.55 3cimC1 GLY 33 HA3 0.10 0.12 0.29 -0.51 4.01 4.01 3cimC1 TYR 34 H 0.20 0.32 0.13 -0.55 8.29 8.39 3cimC1 TYR 34 HA 0.06 0.30 0.85 -0.75 4.56 5.02 3cimC1 TYR 34 HB2 0.08 0.02 0.01 -0.04 3.06 3.13 3cimC1 TYR 34 HB3 0.11 -0.02 0.08 -0.04 2.98 3.12 3cimC1 TYR 34 HD2 0.10 0.06 -0.04 -0.04 7.15 7.23 3cimC1 TYR 34 HE2 0.14 -0.02 -0.10 -0.04 6.85 6.83 3cimC1 GLU 35 H -0.01 0.66 0.32 -0.55 8.60 9.02 3cimC1 GLU 35 HA -0.22 0.18 1.03 -0.75 4.29 4.52 3cimC1 GLU 35 HB2 -0.03 0.04 -0.14 -0.04 2.09 1.91 3cimC1 GLU 35 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.90 3cimC1 GLU 35 HG2 -0.03 -0.03 -0.11 -0.04 2.34 2.13 3cimC1 GLU 35 HG3 -0.06 -0.01 -0.35 -0.04 2.34 1.88 3cimC1 LYS 36 H -0.21 0.25 0.21 -0.55 8.42 8.12 3cimC1 LYS 36 HA -0.09 0.23 1.02 -0.75 4.32 4.72 3cimC1 LYS 36 HB2 -0.12 0.04 0.15 -0.04 1.87 1.90 3cimC1 LYS 36 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.66 3cimC1 LYS 36 HG2 -0.12 -0.00 -0.07 -0.04 1.46 1.23 3cimC1 LYS 36 HG3 -0.63 -0.06 -0.23 -0.04 1.46 0.51 3cimC1 LYS 36 HD2 -0.15 0.03 -0.05 -0.04 1.69 1.48 3cimC1 LYS 36 HD3 -0.13 0.03 0.01 -0.04 1.68 1.56 3cimC1 LYS 36 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3cimC1 LYS 36 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 3cimC1 ILE 37 H -0.02 0.47 0.27 -0.55 8.25 8.42 3cimC1 ILE 37 HA -0.03 0.22 0.97 -0.75 4.18 4.59 3cimC1 ILE 37 HB -0.02 0.00 0.13 -0.04 1.89 1.97 3cimC1 ILE 37 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.43 3cimC1 ILE 37 HG13 -0.00 0.10 -0.22 -0.04 1.21 1.05 3cimC1 ILE 37 HG23 -0.02 -0.00 -0.24 -0.04 0.93 0.62 3cimC1 ILE 37 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 3cimC1 GLY 38 H -0.01 0.02 0.11 -0.55 8.43 8.00 3cimC1 GLY 38 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 3cimC1 GLY 38 HA3 -0.01 0.24 0.54 -0.51 4.01 4.28 3cimC1 SER 39 H 0.00 0.18 0.17 -0.55 8.46 8.27 3cimC1 SER 39 HA 0.01 0.00 0.35 -0.75 4.49 4.09 3cimC1 SER 39 HB2 0.00 0.00 0.00 -0.04 3.95 3.92 3cimC1 SER 39 HB3 0.00 0.00 -0.12 -0.04 3.93 3.77 3cimC1 GLY 40 H 0.02 0.02 -0.34 -0.55 8.43 7.58 3cimC1 GLY 40 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 3cimC1 GLY 40 HA3 0.03 0.15 0.38 -0.51 4.01 4.06 3cimC1 ARG 41 H 0.02 0.41 -0.40 -0.55 8.46 7.94 3cimC1 ARG 41 HA 0.04 0.32 0.76 -0.75 4.34 4.71 3cimC1 ARG 41 HB2 0.01 0.00 0.07 -0.04 1.90 1.95 3cimC1 ARG 41 HB3 0.02 -0.03 -0.08 -0.04 1.80 1.67 3cimC1 ARG 41 HG2 0.02 0.01 -0.11 -0.04 1.67 1.54 3cimC1 ARG 41 HG3 0.01 0.08 -0.11 -0.04 1.67 1.61 3cimC1 ARG 41 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 3cimC1 ARG 41 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 3cimC1 VAL 42 H 0.07 0.70 0.45 -0.55 8.24 8.91 3cimC1 VAL 42 HA 0.04 0.29 1.19 -0.75 4.13 4.90 3cimC1 VAL 42 HB 0.38 0.02 -0.06 -0.04 2.12 2.42 3cimC1 VAL 42 HG13 0.18 -0.03 -0.24 -0.04 0.97 0.84 3cimC1 VAL 42 HG23 0.19 -0.03 -0.08 -0.04 0.95 0.99 3cimC1 THR 43 H 0.06 0.64 0.40 -0.55 8.28 8.83 3cimC1 THR 43 HA 0.07 0.32 1.19 -0.75 4.39 5.22 3cimC1 THR 43 HB 0.03 -0.06 0.04 -0.04 4.32 4.29 3cimC1 THR 43 HG23 0.04 -0.00 -0.31 -0.04 1.22 0.91 3cimC1 VAL 44 H 0.07 0.57 0.41 -0.55 8.24 8.75 3cimC1 VAL 44 HA 0.15 0.31 1.09 -0.75 4.13 4.93 3cimC1 VAL 44 HB 0.04 -0.00 0.14 -0.04 2.12 2.26 3cimC1 VAL 44 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 3cimC1 VAL 44 HG23 0.01 -0.01 0.09 -0.04 0.95 1.01 3cimC1 ILE 45 H 0.08 0.54 0.36 -0.55 8.25 8.68 3cimC1 ILE 45 HA 0.03 0.36 1.19 -0.75 4.18 5.01 3cimC1 ILE 45 HB 0.06 -0.06 0.13 -0.04 1.89 1.98 3cimC1 ILE 45 HG12 0.03 -0.01 -0.15 -0.04 1.49 1.32 3cimC1 ILE 45 HG13 0.04 0.04 -0.43 -0.04 1.21 0.82 3cimC1 ILE 45 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 3cimC1 ILE 45 HD13 0.06 0.03 -0.34 -0.04 0.88 0.58 3cimC1 VAL 46 H 0.01 0.63 0.44 -0.55 8.24 8.77 3cimC1 VAL 46 HA 0.02 0.25 1.18 -0.75 4.13 4.82 3cimC1 VAL 46 HB 0.00 0.01 -0.06 -0.04 2.12 2.03 3cimC1 VAL 46 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 3cimC1 VAL 46 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 3cimC1 ARG 47 H -0.00 0.50 0.40 -0.55 8.46 8.81 3cimC1 ARG 47 HA -0.04 0.37 1.12 -0.75 4.34 5.03 3cimC1 ARG 47 HB2 -0.07 0.03 -0.07 -0.04 1.90 1.75 3cimC1 ARG 47 HB3 -0.04 -0.04 0.14 -0.04 1.80 1.81 3cimC1 ARG 47 HG2 -0.11 -0.03 -0.16 -0.04 1.67 1.34 3cimC1 ARG 47 HG3 -0.14 0.05 0.03 -0.04 1.67 1.58 3cimC1 ARG 47 HD2 -0.43 0.02 -0.05 -0.04 3.22 2.72 3cimC1 ARG 47 HD3 -0.28 -0.02 -0.05 -0.04 3.22 2.82 3cimC1 GLY 48 H -0.04 0.60 0.40 -0.55 8.43 8.85 3cimC1 GLY 48 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 3cimC1 GLY 48 HA3 -0.01 0.17 0.68 -0.51 4.01 4.33 3cimC1 ASP 49 H -0.01 0.20 0.22 -0.55 8.40 8.26 3cimC1 ASP 49 HA -0.02 0.28 0.59 -0.75 4.63 4.74 3cimC1 ASP 49 HB2 -0.01 -0.06 0.18 -0.04 2.71 2.78 3cimC1 ASP 49 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.74 3cimC1 VAL 50 H -0.02 0.74 0.34 -0.55 8.24 8.75 3cimC1 VAL 50 HA -0.03 0.00 0.28 -0.75 4.13 3.63 3cimC1 VAL 50 HB -0.03 0.13 0.06 -0.04 2.12 2.24 3cimC1 VAL 50 HG13 -0.02 0.03 0.07 -0.04 0.97 1.01 3cimC1 VAL 50 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.77 3cimC1 SER 51 H -0.01 0.17 -0.12 -0.55 8.46 7.95 3cimC1 SER 51 HA -0.01 0.08 0.42 -0.75 4.49 4.23 3cimC1 SER 51 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 3cimC1 SER 51 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 3cimC1 GLU 52 H -0.01 0.14 -0.29 -0.55 8.60 7.89 3cimC1 GLU 52 HA -0.01 0.07 0.48 -0.75 4.29 4.08 3cimC1 GLU 52 HB2 -0.01 0.14 0.06 -0.04 2.09 2.24 3cimC1 GLU 52 HB3 -0.01 -0.07 -0.12 -0.04 1.99 1.76 3cimC1 GLU 52 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.28 3cimC1 GLU 52 HG3 -0.00 0.09 0.12 -0.04 2.34 2.51 3cimC1 VAL 53 H -0.02 0.63 -0.24 -0.55 8.24 8.05 3cimC1 VAL 53 HA -0.02 -0.03 0.22 -0.75 4.13 3.55 3cimC1 VAL 53 HB -0.03 0.13 -0.06 -0.04 2.12 2.12 3cimC1 VAL 53 HG13 -0.03 -0.02 -0.37 -0.04 0.97 0.51 3cimC1 VAL 53 HG23 -0.02 0.04 -0.32 -0.04 0.95 0.61 3cimC1 GLN 54 H -0.02 0.69 -0.17 -0.55 8.47 8.43 3cimC1 GLN 54 HA -0.02 -0.02 0.40 -0.75 4.36 3.97 3cimC1 GLN 54 HB2 -0.02 0.14 0.14 -0.04 2.15 2.38 3cimC1 GLN 54 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.93 3cimC1 GLN 54 HG2 -0.03 -0.04 -0.01 -0.04 2.40 2.28 3cimC1 GLN 54 HG3 -0.03 0.11 0.02 -0.04 2.39 2.45 3cimC1 GLN 54 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 3cimC1 GLN 54 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 3cimC1 ALA 55 H -0.01 0.55 -0.21 -0.55 8.40 8.18 3cimC1 ALA 55 HA -0.01 0.04 0.41 -0.75 4.34 4.03 3cimC1 ALA 55 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 3cimC1 SER 56 H -0.01 0.56 -0.26 -0.55 8.46 8.20 3cimC1 SER 56 HA -0.01 0.00 0.32 -0.75 4.49 4.05 3cimC1 SER 56 HB2 -0.01 0.12 0.05 -0.04 3.95 4.07 3cimC1 SER 56 HB3 -0.01 0.00 -0.06 -0.04 3.93 3.82 3cimC1 VAL 57 H -0.01 0.80 -0.10 -0.55 8.24 8.38 3cimC1 VAL 57 HA -0.01 0.02 0.35 -0.75 4.13 3.74 3cimC1 VAL 57 HB -0.01 0.12 0.06 -0.04 2.12 2.25 3cimC1 VAL 57 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 3cimC1 VAL 57 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 3cimC1 SER 58 H -0.01 0.58 -0.19 -0.55 8.46 8.30 3cimC1 SER 58 HA -0.00 0.00 0.39 -0.75 4.49 4.12 3cimC1 SER 58 HB2 -0.01 0.00 0.13 -0.04 3.95 4.03 3cimC1 SER 58 HB3 -0.00 0.00 0.01 -0.04 3.93 3.89 3cimC1 ALA 59 H -0.01 0.54 -0.19 -0.55 8.40 8.20 3cimC1 ALA 59 HA -0.01 0.05 0.42 -0.75 4.34 4.04 3cimC1 ALA 59 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 3cimC1 GLY 60 H -0.01 0.54 -0.19 -0.55 8.43 8.22 3cimC1 GLY 60 HA2 -0.02 0.00 0.36 -0.51 4.01 3.85 3cimC1 GLY 60 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 3cimC1 ILE 61 H -0.00 0.55 -0.14 -0.55 8.25 8.11 3cimC1 ILE 61 HA -0.00 -0.00 0.43 -0.75 4.18 3.85 3cimC1 ILE 61 HB -0.00 0.10 0.14 -0.04 1.89 2.09 3cimC1 ILE 61 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 3cimC1 ILE 61 HG13 0.00 0.07 0.05 -0.04 1.21 1.28 3cimC1 ILE 61 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 3cimC1 ILE 61 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 3cimC1 GLU 62 H -0.01 0.50 -0.09 -0.55 8.60 8.46 3cimC1 GLU 62 HA -0.00 0.02 0.37 -0.75 4.29 3.93 3cimC1 GLU 62 HB2 -0.01 0.12 0.13 -0.04 2.09 2.28 3cimC1 GLU 62 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 3cimC1 GLU 62 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 3cimC1 GLU 62 HG3 -0.00 0.39 0.12 -0.04 2.34 2.81 3cimC1 ALA 63 H -0.01 0.50 -0.24 -0.55 8.40 8.11 3cimC1 ALA 63 HA -0.01 0.06 0.44 -0.75 4.34 4.07 3cimC1 ALA 63 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 3cimC1 ALA 64 H -0.01 0.62 -0.10 -0.55 8.40 8.36 3cimC1 ALA 64 HA -0.02 -0.03 0.31 -0.75 4.34 3.85 3cimC1 ALA 64 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 3cimC1 ASN 65 H -0.01 0.58 -0.23 -0.55 8.53 8.33 3cimC1 ASN 65 HA -0.00 -0.01 0.38 -0.75 4.76 4.37 3cimC1 ASN 65 HB2 -0.00 0.16 0.07 -0.04 2.88 3.06 3cimC1 ASN 65 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.67 3cimC1 ASN 65 HD21 0.00 -0.08 -0.07 -0.04 7.03 6.85 3cimC1 ASN 65 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.62 3cimC1 ARG 66 H -0.01 0.33 -0.45 -0.55 8.46 7.78 3cimC1 ARG 66 HA -0.00 0.09 0.63 -0.75 4.34 4.31 3cimC1 ARG 66 HB2 -0.01 0.11 0.11 -0.04 1.90 2.06 3cimC1 ARG 66 HB3 -0.01 -0.09 0.10 -0.04 1.80 1.76 3cimC1 ARG 66 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 3cimC1 ARG 66 HG3 -0.01 0.08 -0.02 -0.04 1.67 1.69 3cimC1 ARG 66 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 3cimC1 ARG 66 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.11 3cimC1 VAL 67 H -0.01 0.34 -0.31 -0.55 8.24 7.71 3cimC1 VAL 67 HA -0.01 -0.01 0.47 -0.75 4.13 3.83 3cimC1 VAL 67 HB -0.01 0.10 0.10 -0.04 2.12 2.26 3cimC1 VAL 67 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.59 3cimC1 VAL 67 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.89 3cimC1 ASN 68 H -0.00 0.10 0.16 -0.55 8.53 8.24 3cimC1 ASN 68 HA 0.00 0.07 0.57 -0.75 4.76 4.65 3cimC1 ASN 68 HB2 0.00 -0.05 0.19 -0.04 2.88 2.99 3cimC1 ASN 68 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 3cimC1 ASN 68 HD21 -0.00 0.02 0.05 -0.04 7.03 7.05 3cimC1 ASN 68 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 3cimC1 GLY 69 H 0.00 0.19 0.23 -0.55 8.43 8.31 3cimC1 GLY 69 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 3cimC1 GLY 69 HA3 0.01 0.02 0.56 -0.51 4.01 4.10 3cimC1 GLY 70 H 0.00 0.72 -0.22 -0.55 8.43 8.39 3cimC1 GLY 70 HA2 0.00 -0.12 0.45 -0.51 4.01 3.84 3cimC1 GLY 70 HA3 -0.00 0.21 0.30 -0.51 4.01 4.01 3cimC1 GLU 71 H 0.01 0.17 0.16 -0.55 8.60 8.38 3cimC1 GLU 71 HA 0.01 0.15 0.71 -0.75 4.29 4.41 3cimC1 GLU 71 HB2 0.01 0.09 -0.09 -0.04 2.09 2.06 3cimC1 GLU 71 HB3 0.01 -0.04 0.24 -0.04 1.99 2.15 3cimC1 GLU 71 HG2 0.01 0.01 -0.25 -0.04 2.34 2.07 3cimC1 GLU 71 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 3cimC1 VAL 72 H 0.01 0.22 0.03 -0.55 8.24 7.94 3cimC1 VAL 72 HA 0.01 0.09 0.81 -0.75 4.13 4.28 3cimC1 VAL 72 HB 0.01 0.03 0.09 -0.04 2.12 2.21 3cimC1 VAL 72 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 3cimC1 VAL 72 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 3cimC1 LEU 73 H 0.02 0.70 0.42 -0.55 8.37 8.96 3cimC1 LEU 73 HA 0.01 0.19 0.76 -0.75 4.35 4.55 3cimC1 LEU 73 HB2 0.02 -0.00 -0.06 -0.04 1.64 1.55 3cimC1 LEU 73 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 3cimC1 LEU 73 HG 0.02 -0.04 -0.22 -0.04 1.64 1.36 3cimC1 LEU 73 HD13 0.02 0.00 -0.21 -0.04 0.93 0.70 3cimC1 LEU 73 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 3cimC1 SER 74 H 0.02 0.37 0.28 -0.55 8.46 8.58 3cimC1 SER 74 HA 0.01 0.00 0.65 -0.75 4.49 4.40 3cimC1 SER 74 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 3cimC1 SER 74 HB3 0.00 0.00 -0.29 -0.04 3.93 3.60 3cimC1 THR 75 H 0.04 0.36 0.22 -0.55 8.28 8.35 3cimC1 THR 75 HA 0.05 0.28 0.91 -0.75 4.39 4.88 3cimC1 THR 75 HB 0.03 0.04 0.15 -0.04 4.32 4.50 3cimC1 THR 75 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 3cimC1 HIS 76 H 0.08 0.53 0.35 -0.55 8.41 8.82 3cimC1 HIS 76 HA -0.00 0.08 0.58 -0.75 4.63 4.53 3cimC1 HIS 76 HB2 -0.00 0.09 -0.36 -0.04 3.26 2.96 3cimC1 HIS 76 HB3 -0.00 -0.05 -0.14 -0.04 3.20 2.97 3cimC1 HIS 76 HD2 -0.00 -0.05 -0.22 -0.04 6.97 6.65 3cimC1 HIS 76 HE1 -0.00 -0.01 0.05 -0.04 7.75 7.75 3cimC1 ILE 77 H -0.59 0.26 0.19 -0.55 8.25 7.56 3cimC1 ILE 77 HA -0.14 0.30 1.10 -0.75 4.18 4.68 3cimC1 ILE 77 HB -0.16 -0.01 0.07 -0.04 1.89 1.76 3cimC1 ILE 77 HG12 -0.06 0.00 -0.09 -0.04 1.49 1.30 3cimC1 ILE 77 HG13 -0.07 -0.11 -0.34 -0.04 1.21 0.65 3cimC1 ILE 77 HG23 -0.09 0.00 -0.24 -0.04 0.93 0.57 3cimC1 ILE 77 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.65 3cimC1 ILE 78 H -0.11 0.67 0.28 -0.55 8.25 8.54 3cimC1 ILE 78 HA -0.11 0.18 0.94 -0.75 4.18 4.43 3cimC1 ILE 78 HB -0.02 -0.07 0.13 -0.04 1.89 1.90 3cimC1 ILE 78 HG12 0.09 0.08 -0.09 -0.04 1.49 1.52 3cimC1 ILE 78 HG13 0.01 -0.08 -0.37 -0.04 1.21 0.73 3cimC1 ILE 78 HG23 0.01 0.02 -0.21 -0.04 0.93 0.71 3cimC1 ILE 78 HD13 0.09 -0.00 -0.08 -0.04 0.88 0.84 3cimC1 ALA 79 H -0.05 0.16 0.05 -0.55 8.40 8.02 3cimC1 ALA 79 HA -0.04 0.07 0.73 -0.75 4.34 4.35 3cimC1 ALA 79 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3cimC1 ARG 80 H -0.03 0.68 0.34 -0.55 8.46 8.90 3cimC1 ARG 80 HA -0.02 0.03 0.35 -0.75 4.34 3.95 3cimC1 ARG 80 HB2 -0.01 0.08 -0.20 -0.04 1.90 1.74 3cimC1 ARG 80 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.81 3cimC1 ARG 80 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.66 3cimC1 ARG 80 HG3 -0.02 -0.05 -0.05 -0.04 1.67 1.51 3cimC1 ARG 80 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 3cimC1 ARG 80 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 3cimC1 PRO 81 HA 0.03 0.01 0.39 -0.51 4.44 4.35 3cimC1 PRO 81 HB2 0.00 0.05 -0.11 -0.04 2.28 2.18 3cimC1 PRO 81 HB3 0.00 -0.00 0.00 -0.04 2.02 1.98 3cimC1 PRO 81 HG2 -0.03 0.02 -0.06 -0.04 2.03 1.92 3cimC1 PRO 81 HG3 -0.03 0.01 -0.09 -0.04 2.03 1.88 3cimC1 PRO 81 HD2 -0.03 0.08 0.05 -0.04 3.68 3.73 3cimC1 PRO 81 HD3 -0.03 0.20 -0.08 -0.04 3.65 3.71 3cimC1 HIS 82 H 0.12 0.08 0.18 -0.55 8.41 8.24 3cimC1 HIS 82 HA -0.00 0.11 0.46 -0.75 4.63 4.45 3cimC1 HIS 82 HB2 -0.01 0.11 0.18 -0.04 3.26 3.50 3cimC1 HIS 82 HB3 -0.02 -0.08 0.11 -0.04 3.20 3.17 3cimC1 HIS 82 HD2 -0.00 0.07 0.05 -0.04 6.97 7.04 3cimC1 HIS 82 HE1 0.02 0.06 0.01 -0.04 7.75 7.81 3cimC1 GLU 83 H -0.29 0.18 0.18 -0.55 8.60 8.13 3cimC1 GLU 83 HA 0.03 0.13 0.32 -0.75 4.29 4.01 3cimC1 GLU 83 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 3cimC1 GLU 83 HB3 -0.03 0.06 0.13 -0.04 1.99 2.10 3cimC1 GLU 83 HG2 -0.18 -0.05 0.10 -0.04 2.34 2.17 3cimC1 GLU 83 HG3 0.11 0.02 -0.15 -0.04 2.34 2.28 3cimC1 ASN 84 H 0.67 0.05 -0.33 -0.55 8.53 8.38 3cimC1 ASN 84 HA -0.01 0.10 0.36 -0.75 4.76 4.45 3cimC1 ASN 84 HB2 0.15 -0.01 0.05 -0.04 2.88 3.02 3cimC1 ASN 84 HB3 -0.10 0.00 -0.04 -0.04 2.79 2.61 3cimC1 ASN 84 HD21 -0.22 0.04 -0.02 -0.04 7.03 6.79 3cimC1 ASN 84 HD22 -0.73 -0.03 0.14 -0.04 7.74 7.08 3cimC1 LEU 85 H 0.03 0.45 -0.37 -0.55 8.37 7.94 3cimC1 LEU 85 HA -0.14 0.03 0.29 -0.75 4.35 3.79 3cimC1 LEU 85 HB2 0.00 0.26 0.06 -0.04 1.64 1.92 3cimC1 LEU 85 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.49 3cimC1 LEU 85 HG -0.04 -0.00 -0.00 -0.04 1.64 1.55 3cimC1 LEU 85 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 3cimC1 LEU 85 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3cimC1 GLU 86 H -0.02 0.31 -0.32 -0.55 8.60 8.03 3cimC1 GLU 86 HA 0.00 -0.02 0.19 -0.75 4.29 3.72 3cimC1 GLU 86 HB2 0.12 0.09 0.07 -0.04 2.09 2.33 3cimC1 GLU 86 HB3 0.07 0.02 -0.02 -0.04 1.99 2.03 3cimC1 GLU 86 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 3cimC1 GLU 86 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 3cimC1 TYR 87 H -0.14 0.22 -0.23 -0.55 8.29 7.58 3cimC1 TYR 87 HA 0.01 0.21 0.68 -0.75 4.56 4.69 3cimC1 TYR 87 HB2 0.01 0.00 0.13 -0.04 3.06 3.16 3cimC1 TYR 87 HB3 0.02 -0.03 0.00 -0.04 2.98 2.92 3cimC1 TYR 87 HD2 0.02 0.00 -0.06 -0.04 7.15 7.08 3cimC1 TYR 87 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.73 3cimC1 VAL 88 H -0.21 0.26 -0.29 -0.55 8.24 7.45 3cimC1 VAL 88 HA -0.02 0.20 1.00 -0.75 4.13 4.56 3cimC1 VAL 88 HB -0.18 -0.00 0.08 -0.04 2.12 1.98 3cimC1 VAL 88 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.77 3cimC1 VAL 88 HG23 -0.33 0.00 -0.11 -0.04 0.95 0.47 3cimC1 LEU 89 H -0.07 0.63 0.21 -0.55 8.37 8.59 3cimC1 LEU 89 HA -0.03 0.20 0.77 -0.75 4.35 4.54 3cimC1 LEU 89 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 3cimC1 LEU 89 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 3cimC1 LEU 89 HG -0.06 -0.03 -0.17 -0.04 1.64 1.34 3cimC1 LEU 89 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 3cimC1 LEU 89 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 3cimC1 PRO 90 HA -0.01 0.17 0.34 -0.51 4.44 4.43 3cimC1 PRO 90 HB2 -0.01 -0.02 0.20 -0.04 2.28 2.41 3cimC1 PRO 90 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 3cimC1 PRO 90 HG2 -0.02 -0.03 -0.03 -0.04 2.03 1.91 3cimC1 PRO 90 HG3 -0.02 0.07 0.07 -0.04 2.03 2.10 3cimC1 PRO 90 HD2 -0.02 0.06 0.14 -0.04 3.68 3.82 3cimC1 PRO 90 HD3 -0.02 0.26 0.18 -0.04 3.65 4.04 3cimC1 ILE 91 H -0.01 0.46 -0.53 -0.55 8.25 7.62 3cimC1 ILE 91 HA 0.02 0.05 0.25 -0.75 4.18 3.74 3cimC1 ILE 91 HB 0.00 -0.02 -0.07 -0.04 1.89 1.76 3cimC1 ILE 91 HG12 -0.01 0.14 -0.14 -0.04 1.49 1.44 3cimC1 ILE 91 HG13 -0.00 0.04 -0.20 -0.04 1.21 1.01 3cimC1 ILE 91 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 3cimC1 ILE 91 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 3cimC1 LEU 92 H -0.00 0.19 -0.24 -0.55 8.37 7.78 3cimC1 LEU 92 HA 0.02 0.15 0.72 -0.75 4.35 4.49 3cimC1 LEU 92 HB2 0.02 0.06 0.01 -0.04 1.64 1.68 3cimC1 LEU 92 HB3 0.05 0.02 0.13 -0.04 1.64 1.80 3cimC1 LEU 92 HG -0.02 -0.06 -0.54 -0.04 1.64 0.98 3cimC1 LEU 92 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 3cimC1 LEU 92 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.66 3cimC1 GLU 93 H -0.02 0.22 -0.18 -0.55 8.60 8.07 3cimC1 GLU 93 HA -0.11 0.05 0.28 -0.75 4.29 3.75 3cimC1 GLU 93 HB2 -0.10 -0.02 0.15 -0.04 2.09 2.08 3cimC1 GLU 93 HB3 -0.24 0.05 0.15 -0.04 1.99 1.90 3cimC1 GLU 93 HG2 -0.65 0.02 -0.15 -0.04 2.34 1.51 3cimC1 GLU 93 HG3 -0.17 -0.00 0.06 -0.04 2.34 2.18 3cimC1 HIS 94 H 0.01 0.52 -0.16 -0.55 8.41 8.23 3cimC1 HIS 94 HA -0.07 0.18 0.72 -0.75 4.63 4.71 3cimC1 HIS 94 HB2 0.03 -0.02 0.09 -0.04 3.26 3.32 3cimC1 HIS 94 HB3 0.06 -0.02 0.16 -0.04 3.20 3.36 3cimC1 HIS 94 HD2 0.07 -0.04 -0.32 -0.04 6.97 6.64 3cimC1 HIS 94 HE1 0.08 -0.01 -0.06 -0.04 7.75 7.72 3cimC1 HIS 95 H -0.08 0.55 -0.27 -0.55 8.41 8.07 3cimC1 HIS 95 HA -0.11 0.09 0.86 -0.75 4.63 4.72 3cimC1 HIS 95 HB2 -0.05 -0.08 0.02 -0.04 3.26 3.12 3cimC1 HIS 95 HB3 -0.09 0.13 0.14 -0.04 3.20 3.34 3cimC1 HIS 95 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.91 3cimC1 HIS 95 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.61 3cimC1 HIS 96 H -0.27 0.25 0.02 -0.55 8.41 7.87 3cimC1 HIS 96 HA -0.24 0.25 0.62 -0.75 4.63 4.50 3cimC1 HIS 96 HB2 -0.07 -0.01 0.03 -0.04 3.26 3.17 3cimC1 HIS 96 HB3 -0.07 0.01 0.03 -0.04 3.20 3.12 3cimC1 HIS 96 HD2 0.03 0.02 -0.10 -0.04 6.97 6.87 3cimC1 HIS 96 HE1 -0.00 0.04 -0.03 -0.04 7.75 7.71