============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 72.275 32.406 -9.642 -99.200 -91.000 PHE 20 1.000 66.410 39.616 3.607 -99.200 -91.000 TYR 21 0.840 62.012 39.294 1.737 -99.200 -91.000 HIS 32 0.900 58.258 49.000 11.471 -99.200 -91.000 PHE 33 1.000 60.347 50.673 7.362 -99.200 -91.000 PHE 34 1.000 59.828 43.979 3.940 -99.200 -91.000 HIS 45 0.900 58.669 41.965 -7.667 -99.200 -91.000 PHE 49 1.000 68.479 43.989 -6.864 -99.200 -91.000 TYR 52 0.840 71.166 43.393 -11.830 -99.200 -91.000 PHE 54 1.000 73.815 37.770 -4.254 -99.200 -91.000 TYR 60 0.840 64.607 43.339 -10.247 -99.200 -91.000 TYR 64 0.840 66.196 51.277 -13.040 -99.200 -91.000 HIS 69 0.900 63.905 49.727 -1.664 -99.200 -91.000 HIS 76 0.900 54.805 54.445 5.460 -99.200 -91.000 HIS 82 0.900 64.162 52.163 9.689 -99.200 -91.000 PHE 83 1.000 71.475 49.880 2.934 -99.200 -91.000 HIS 116 0.900 70.961 47.950 -2.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6aA1 SER 2 HA 0.01 -0.10 0.20 -0.75 4.49 3.84 1s6aA1 SER 2 HB2 -0.01 -0.04 0.00 -0.04 3.95 3.86 1s6aA1 SER 2 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 1s6aA1 THR 3 H 0.03 0.01 0.11 -0.55 8.28 7.89 1s6aA1 THR 3 HA 0.01 0.21 0.72 -0.75 4.39 4.57 1s6aA1 THR 3 HB 0.06 0.15 0.23 -0.04 4.32 4.72 1s6aA1 THR 3 HG23 0.03 0.09 0.06 -0.04 1.22 1.35 1s6aA1 LEU 4 H 0.00 0.25 0.18 -0.55 8.37 8.26 1s6aA1 LEU 4 HA -0.08 0.06 0.47 -0.75 4.35 4.05 1s6aA1 LEU 4 HB2 -0.10 0.03 0.14 -0.04 1.64 1.66 1s6aA1 LEU 4 HB3 -0.04 0.12 0.20 -0.04 1.64 1.87 1s6aA1 LEU 4 HG -0.55 -0.02 -0.21 -0.04 1.64 0.82 1s6aA1 LEU 4 HD13 -0.25 -0.01 0.03 -0.04 0.93 0.67 1s6aA1 LEU 4 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.34 1s6aA1 TYR 5 H 0.20 0.65 0.01 -0.55 8.29 8.60 1s6aA1 TYR 5 HA 0.10 0.06 0.41 -0.75 4.56 4.37 1s6aA1 TYR 5 HB2 0.11 0.06 -0.07 -0.04 3.06 3.13 1s6aA1 TYR 5 HB3 0.03 -0.03 -0.06 -0.04 2.98 2.89 1s6aA1 TYR 5 HD2 0.08 0.05 -0.08 -0.04 7.15 7.15 1s6aA1 TYR 5 HE2 0.03 0.04 -0.09 -0.04 6.85 6.79 1s6aA1 GLU 6 H 0.12 0.10 -0.26 -0.55 8.60 8.02 1s6aA1 GLU 6 HA -0.14 -0.03 0.49 -0.75 4.29 3.86 1s6aA1 GLU 6 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 1s6aA1 GLU 6 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 1s6aA1 GLU 6 HG2 0.04 0.02 0.05 -0.04 2.34 2.40 1s6aA1 GLU 6 HG3 0.17 -0.07 0.03 -0.04 2.34 2.43 1s6aA1 LYS 7 H -0.04 0.58 -0.17 -0.55 8.42 8.24 1s6aA1 LYS 7 HA -0.05 0.04 0.30 -0.75 4.32 3.85 1s6aA1 LYS 7 HB2 -0.07 0.03 0.09 -0.04 1.87 1.88 1s6aA1 LYS 7 HB3 -0.06 -0.05 -0.01 -0.04 1.79 1.63 1s6aA1 LYS 7 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.29 1s6aA1 LYS 7 HG3 -0.03 0.22 -0.18 -0.04 1.46 1.43 1s6aA1 LYS 7 HD2 -0.05 -0.07 -0.07 -0.04 1.69 1.46 1s6aA1 LYS 7 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.52 1s6aA1 LYS 7 HE2 -0.02 0.06 -0.07 -0.04 2.99 2.91 1s6aA1 LYS 7 HE3 -0.03 0.07 -0.31 -0.04 2.99 2.68 1s6aA1 LEU 8 H -0.10 0.55 -0.17 -0.55 8.37 8.10 1s6aA1 LEU 8 HA -0.09 0.04 0.53 -0.75 4.35 4.08 1s6aA1 LEU 8 HB2 -0.10 0.06 0.09 -0.04 1.64 1.66 1s6aA1 LEU 8 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.42 1s6aA1 LEU 8 HG -0.20 0.11 0.03 -0.04 1.64 1.54 1s6aA1 LEU 8 HD13 -0.39 -0.03 -0.12 -0.04 0.93 0.34 1s6aA1 LEU 8 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 1s6aA1 GLY 9 H -0.15 0.29 -0.32 -0.55 8.43 7.71 1s6aA1 GLY 9 HA2 -0.09 0.05 0.29 -0.51 4.01 3.75 1s6aA1 GLY 9 HA3 -0.09 0.16 0.91 -0.51 4.01 4.48 1s6aA1 GLY 10 H -0.38 0.53 0.20 -0.55 8.43 8.23 1s6aA1 GLY 10 HA2 -1.37 0.05 0.20 -0.51 4.01 2.39 1s6aA1 GLY 10 HA3 -0.35 0.03 0.30 -0.51 4.01 3.48 1s6aA1 THR 11 H -0.07 0.17 0.16 -0.55 8.28 8.00 1s6aA1 THR 11 HA 0.17 0.04 0.28 -0.75 4.39 4.12 1s6aA1 THR 11 HB 0.04 0.00 0.12 -0.04 4.32 4.44 1s6aA1 THR 11 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 1s6aA1 THR 12 H -0.03 0.19 -0.09 -0.55 8.28 7.81 1s6aA1 THR 12 HA 0.02 0.03 0.36 -0.75 4.39 4.04 1s6aA1 THR 12 HB 0.00 0.02 0.08 -0.04 4.32 4.37 1s6aA1 THR 12 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 1s6aA1 ALA 13 H -0.05 0.33 -0.34 -0.55 8.40 7.78 1s6aA1 ALA 13 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1s6aA1 ALA 13 HB3 -0.05 0.02 -0.15 -0.04 1.41 1.18 1s6aA1 VAL 14 H 0.01 0.53 -0.17 -0.55 8.24 8.05 1s6aA1 VAL 14 HA 0.10 0.03 0.45 -0.75 4.13 3.96 1s6aA1 VAL 14 HB 0.18 0.05 0.00 -0.04 2.12 2.31 1s6aA1 VAL 14 HG13 0.11 0.00 -0.14 -0.04 0.97 0.89 1s6aA1 VAL 14 HG23 0.30 0.01 -0.11 -0.04 0.95 1.11 1s6aA1 ASP 15 H 0.06 0.76 -0.07 -0.55 8.40 8.60 1s6aA1 ASP 15 HA 0.07 -0.02 0.46 -0.75 4.63 4.38 1s6aA1 ASP 15 HB2 0.06 -0.00 0.08 -0.04 2.71 2.81 1s6aA1 ASP 15 HB3 0.04 0.10 0.15 -0.04 2.70 2.94 1s6aA1 LEU 16 H 0.03 0.55 -0.14 -0.55 8.37 8.27 1s6aA1 LEU 16 HA 0.04 -0.01 0.41 -0.75 4.35 4.03 1s6aA1 LEU 16 HB2 0.02 0.17 0.19 -0.04 1.64 1.97 1s6aA1 LEU 16 HB3 0.02 0.10 0.08 -0.04 1.64 1.79 1s6aA1 LEU 16 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1s6aA1 LEU 16 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1s6aA1 LEU 16 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 1s6aA1 ALA 17 H 0.04 0.69 -0.10 -0.55 8.40 8.48 1s6aA1 ALA 17 HA 0.04 0.02 0.36 -0.75 4.34 4.01 1s6aA1 ALA 17 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1s6aA1 VAL 18 H 0.07 0.59 -0.21 -0.55 8.24 8.15 1s6aA1 VAL 18 HA 0.10 -0.00 0.44 -0.75 4.13 3.91 1s6aA1 VAL 18 HB 0.12 0.14 0.15 -0.04 2.12 2.49 1s6aA1 VAL 18 HG13 0.32 0.01 -0.07 -0.04 0.97 1.19 1s6aA1 VAL 18 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.84 1s6aA1 ASP 19 H 0.10 0.56 -0.08 -0.55 8.40 8.43 1s6aA1 ASP 19 HA 0.13 -0.03 0.47 -0.75 4.63 4.45 1s6aA1 ASP 19 HB2 0.05 0.12 0.19 -0.04 2.71 3.04 1s6aA1 ASP 19 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.65 1s6aA1 LYS 20 H 0.06 0.67 -0.10 -0.55 8.42 8.49 1s6aA1 LYS 20 HA 0.02 -0.00 0.42 -0.75 4.32 4.01 1s6aA1 LYS 20 HB2 0.05 0.09 0.08 -0.04 1.87 2.05 1s6aA1 LYS 20 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 1s6aA1 LYS 20 HG2 0.03 0.19 0.03 -0.04 1.46 1.68 1s6aA1 LYS 20 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1s6aA1 LYS 20 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1s6aA1 LYS 20 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 1s6aA1 LYS 20 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1s6aA1 LYS 20 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1s6aA1 PHE 21 H 0.13 0.73 -0.09 -0.55 8.34 8.56 1s6aA1 PHE 21 HA -0.12 0.02 0.49 -0.75 4.62 4.25 1s6aA1 PHE 21 HB2 -0.14 0.03 0.12 -0.04 3.15 3.12 1s6aA1 PHE 21 HB3 -0.26 0.09 0.23 -0.04 3.06 3.08 1s6aA1 PHE 21 HD2 -0.61 0.05 -0.16 -0.04 7.28 6.52 1s6aA1 PHE 21 HE2 -0.34 0.04 -0.05 -0.04 7.38 6.98 1s6aA1 PHE 21 HZ -0.12 -0.03 -0.05 -0.04 7.32 7.07 1s6aA1 TYR 22 H -0.06 0.62 -0.14 -0.55 8.29 8.16 1s6aA1 TYR 22 HA -0.59 -0.02 0.36 -0.75 4.56 3.55 1s6aA1 TYR 22 HB2 -0.10 0.14 0.14 -0.04 3.06 3.20 1s6aA1 TYR 22 HB3 -0.23 -0.05 0.04 -0.04 2.98 2.70 1s6aA1 TYR 22 HD2 -0.37 0.03 -0.03 -0.04 7.15 6.74 1s6aA1 TYR 22 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.62 1s6aA1 GLU 23 H -0.02 0.43 -0.19 -0.55 8.60 8.27 1s6aA1 GLU 23 HA -0.04 0.00 0.46 -0.75 4.29 3.96 1s6aA1 GLU 23 HB2 -0.01 0.13 0.17 -0.04 2.09 2.34 1s6aA1 GLU 23 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 1s6aA1 GLU 23 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 1s6aA1 GLU 23 HG3 0.01 0.14 0.07 -0.04 2.34 2.52 1s6aA1 ARG 24 H -0.09 0.58 -0.12 -0.55 8.46 8.27 1s6aA1 ARG 24 HA -0.05 0.02 0.52 -0.75 4.34 4.08 1s6aA1 ARG 24 HB2 -0.03 0.03 0.12 -0.04 1.90 1.97 1s6aA1 ARG 24 HB3 -0.11 0.15 0.19 -0.04 1.80 1.98 1s6aA1 ARG 24 HG2 -0.05 -0.05 -0.20 -0.04 1.67 1.33 1s6aA1 ARG 24 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 1s6aA1 ARG 24 HD2 0.04 0.10 0.11 -0.04 3.22 3.42 1s6aA1 ARG 24 HD3 0.02 -0.06 0.01 -0.04 3.22 3.14 1s6aA1 VAL 25 H -0.39 0.73 0.01 -0.55 8.24 8.05 1s6aA1 VAL 25 HA -0.18 -0.04 0.35 -0.75 4.13 3.50 1s6aA1 VAL 25 HB -0.52 0.08 0.12 -0.04 2.12 1.76 1s6aA1 VAL 25 HG13 -0.43 -0.02 -0.20 -0.04 0.97 0.28 1s6aA1 VAL 25 HG23 -1.07 0.03 -0.04 -0.04 0.95 -0.18 1s6aA1 LEU 26 H -0.14 0.55 -0.32 -0.55 8.37 7.91 1s6aA1 LEU 26 HA -0.04 0.01 0.38 -0.75 4.35 3.94 1s6aA1 LEU 26 HB2 -0.08 0.22 0.15 -0.04 1.64 1.90 1s6aA1 LEU 26 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 1s6aA1 LEU 26 HG -0.03 -0.03 0.03 -0.04 1.64 1.58 1s6aA1 LEU 26 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.74 1s6aA1 LEU 26 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1s6aA1 GLN 27 H -0.05 0.37 -0.42 -0.55 8.47 7.82 1s6aA1 GLN 27 HA 0.00 0.17 0.95 -0.75 4.36 4.72 1s6aA1 GLN 27 HB2 -0.02 0.10 0.09 -0.04 2.15 2.28 1s6aA1 GLN 27 HB3 -0.00 -0.10 0.18 -0.04 2.02 2.06 1s6aA1 GLN 27 HG2 -0.02 0.20 0.00 -0.04 2.40 2.55 1s6aA1 GLN 27 HG3 -0.01 -0.07 0.02 -0.04 2.39 2.29 1s6aA1 GLN 27 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.82 1s6aA1 GLN 27 HE22 -0.01 0.01 -0.12 -0.04 7.69 7.53 1s6aA1 ASP 28 H -0.01 0.46 -0.37 -0.55 8.40 7.93 1s6aA1 ASP 28 HA 0.03 0.07 0.69 -0.75 4.63 4.66 1s6aA1 ASP 28 HB2 -0.01 0.19 0.06 -0.04 2.71 2.91 1s6aA1 ASP 28 HB3 0.02 0.09 0.25 -0.04 2.70 3.02 1s6aA1 ASP 29 H 0.05 0.28 0.16 -0.55 8.40 8.34 1s6aA1 ASP 29 HA 0.10 0.07 0.32 -0.75 4.63 4.37 1s6aA1 ASP 29 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1s6aA1 ASP 29 HB3 0.06 0.02 0.05 -0.04 2.70 2.79 1s6aA1 ARG 30 H 0.12 0.05 -0.37 -0.55 8.46 7.71 1s6aA1 ARG 30 HA 0.22 0.11 0.45 -0.75 4.34 4.37 1s6aA1 ARG 30 HB2 0.15 0.01 -0.00 -0.04 1.90 2.02 1s6aA1 ARG 30 HB3 0.21 0.00 0.03 -0.04 1.80 2.00 1s6aA1 ARG 30 HG2 0.10 0.03 -0.01 -0.04 1.67 1.76 1s6aA1 ARG 30 HG3 0.09 -0.07 0.01 -0.04 1.67 1.66 1s6aA1 ARG 30 HD2 0.08 0.01 -0.00 -0.04 3.22 3.27 1s6aA1 ARG 30 HD3 0.06 0.01 -0.00 -0.04 3.22 3.25 1s6aA1 ILE 31 H 0.17 0.42 -0.14 -0.55 8.25 8.15 1s6aA1 ILE 31 HA 0.17 0.18 0.96 -0.75 4.18 4.73 1s6aA1 ILE 31 HB 0.25 -0.02 0.03 -0.04 1.89 2.11 1s6aA1 ILE 31 HG12 0.12 -0.11 -0.04 -0.04 1.49 1.41 1s6aA1 ILE 31 HG13 0.11 0.20 -0.11 -0.04 1.21 1.37 1s6aA1 ILE 31 HG23 0.23 -0.00 -0.19 -0.04 0.93 0.93 1s6aA1 ILE 31 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.76 1s6aA1 LYS 32 H 0.15 0.41 0.14 -0.55 8.42 8.56 1s6aA1 LYS 32 HA 0.16 0.09 0.23 -0.75 4.32 4.04 1s6aA1 LYS 32 HB2 0.06 0.02 0.08 -0.04 1.87 2.00 1s6aA1 LYS 32 HB3 0.06 0.10 -0.02 -0.04 1.79 1.90 1s6aA1 LYS 32 HG2 0.18 -0.10 -0.02 -0.04 1.46 1.48 1s6aA1 LYS 32 HG3 0.11 -0.04 -0.18 -0.04 1.46 1.31 1s6aA1 LYS 32 HD2 0.04 0.25 -0.07 -0.04 1.69 1.87 1s6aA1 LYS 32 HD3 0.06 -0.10 -0.48 -0.04 1.68 1.12 1s6aA1 LYS 32 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.94 1s6aA1 LYS 32 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 1s6aA1 HIS 33 H 0.01 0.13 -0.33 -0.55 8.41 7.66 1s6aA1 HIS 33 HA -0.03 0.07 0.34 -0.75 4.63 4.26 1s6aA1 HIS 33 HB2 -0.18 0.01 0.04 -0.04 3.26 3.09 1s6aA1 HIS 33 HB3 -0.08 0.02 0.04 -0.04 3.20 3.14 1s6aA1 HIS 33 HD2 -0.64 0.02 -0.14 -0.04 6.97 6.16 1s6aA1 HIS 33 HE1 0.05 0.23 -0.21 -0.04 7.75 7.77 1s6aA1 PHE 34 H -0.52 0.35 -0.32 -0.55 8.34 7.29 1s6aA1 PHE 34 HA -0.31 0.06 0.51 -0.75 4.62 4.12 1s6aA1 PHE 34 HB2 -0.31 0.20 0.07 -0.04 3.15 3.08 1s6aA1 PHE 34 HB3 -0.52 -0.05 0.02 -0.04 3.06 2.47 1s6aA1 PHE 34 HD2 -0.32 0.02 0.10 -0.04 7.28 7.04 1s6aA1 PHE 34 HE2 -0.48 0.06 0.02 -0.04 7.38 6.93 1s6aA1 PHE 34 HZ -0.47 0.07 -0.11 -0.04 7.32 6.77 1s6aA1 PHE 35 H 0.19 0.48 -0.42 -0.55 8.34 8.04 1s6aA1 PHE 35 HA -0.01 0.09 0.70 -0.75 4.62 4.64 1s6aA1 PHE 35 HB2 -0.02 0.23 0.07 -0.04 3.15 3.40 1s6aA1 PHE 35 HB3 -0.04 -0.07 0.12 -0.04 3.06 3.02 1s6aA1 PHE 35 HD2 -0.02 0.05 -0.06 -0.04 7.28 7.21 1s6aA1 PHE 35 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 1s6aA1 PHE 35 HZ 0.23 -0.02 -0.09 -0.04 7.32 7.40 1s6aA1 ALA 36 H -0.03 0.47 -0.33 -0.55 8.40 7.97 1s6aA1 ALA 36 HA 0.03 0.05 0.23 -0.75 4.34 3.89 1s6aA1 ALA 36 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1s6aA1 ASP 37 H -0.06 0.14 -0.27 -0.55 8.40 7.67 1s6aA1 ASP 37 HA -0.01 0.25 0.94 -0.75 4.63 5.06 1s6aA1 ASP 37 HB2 -0.06 0.01 0.03 -0.04 2.71 2.65 1s6aA1 ASP 37 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.75 1s6aA1 VAL 38 H 0.02 0.51 -0.41 -0.55 8.24 7.81 1s6aA1 VAL 38 HA -0.00 0.08 0.66 -0.75 4.13 4.12 1s6aA1 VAL 38 HB 0.14 0.12 0.08 -0.04 2.12 2.42 1s6aA1 VAL 38 HG13 0.08 -0.03 -0.24 -0.04 0.97 0.74 1s6aA1 VAL 38 HG23 -0.13 -0.01 -0.05 -0.04 0.95 0.72 1s6aA1 ASP 39 H 0.01 0.16 0.14 -0.55 8.40 8.16 1s6aA1 ASP 39 HA -0.01 0.11 0.67 -0.75 4.63 4.65 1s6aA1 ASP 39 HB2 -0.00 0.13 0.16 -0.04 2.71 2.95 1s6aA1 ASP 39 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.86 1s6aA1 MET 40 H -0.03 0.27 0.21 -0.55 8.47 8.37 1s6aA1 MET 40 HA -0.12 0.08 0.32 -0.75 4.52 4.05 1s6aA1 MET 40 HB2 -0.06 -0.00 0.12 -0.04 2.15 2.17 1s6aA1 MET 40 HB3 -0.13 0.01 0.04 -0.04 2.03 1.90 1s6aA1 MET 40 HG2 -0.02 0.20 0.08 -0.04 2.63 2.86 1s6aA1 MET 40 HG3 -0.07 0.04 0.03 -0.04 2.56 2.52 1s6aA1 MET 40 HE3 -0.63 -0.01 -0.02 -0.04 2.10 1.39 1s6aA1 ALA 41 H -0.04 0.11 -0.04 -0.55 8.40 7.88 1s6aA1 ALA 41 HA -0.04 0.12 0.54 -0.75 4.34 4.20 1s6aA1 ALA 41 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 1s6aA1 LYS 42 H -0.07 0.10 -0.24 -0.55 8.42 7.66 1s6aA1 LYS 42 HA -0.20 0.08 0.45 -0.75 4.32 3.90 1s6aA1 LYS 42 HB2 -0.06 0.10 0.12 -0.04 1.87 1.99 1s6aA1 LYS 42 HB3 -0.19 0.02 -0.04 -0.04 1.79 1.53 1s6aA1 LYS 42 HG2 -0.10 0.03 0.03 -0.04 1.46 1.38 1s6aA1 LYS 42 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1s6aA1 LYS 42 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1s6aA1 LYS 42 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1s6aA1 LYS 42 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1s6aA1 LYS 42 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 1s6aA1 GLN 43 H -0.07 0.46 -0.14 -0.55 8.47 8.17 1s6aA1 GLN 43 HA 0.12 0.01 0.39 -0.75 4.36 4.13 1s6aA1 GLN 43 HB2 0.01 0.05 0.03 -0.04 2.15 2.19 1s6aA1 GLN 43 HB3 -0.21 0.04 0.10 -0.04 2.02 1.90 1s6aA1 GLN 43 HG2 -0.10 0.04 -0.08 -0.04 2.40 2.22 1s6aA1 GLN 43 HG3 -0.43 -0.01 -0.25 -0.04 2.39 1.66 1s6aA1 GLN 43 HE21 0.26 0.01 -0.06 -0.04 6.97 7.14 1s6aA1 GLN 43 HE22 0.51 0.00 -0.07 -0.04 7.69 8.09 1s6aA1 ARG 44 H -0.12 0.73 -0.09 -0.55 8.46 8.43 1s6aA1 ARG 44 HA 0.15 0.02 0.46 -0.75 4.34 4.22 1s6aA1 ARG 44 HB2 -0.02 0.11 0.19 -0.04 1.90 2.14 1s6aA1 ARG 44 HB3 0.07 -0.04 -0.03 -0.04 1.80 1.76 1s6aA1 ARG 44 HG2 0.25 -0.01 -0.03 -0.04 1.67 1.83 1s6aA1 ARG 44 HG3 -0.11 0.07 0.05 -0.04 1.67 1.64 1s6aA1 ARG 44 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.20 1s6aA1 ARG 44 HD3 0.07 0.03 -0.01 -0.04 3.22 3.28 1s6aA1 ALA 45 H -0.05 0.44 -0.24 -0.55 8.40 8.01 1s6aA1 ALA 45 HA 0.04 0.01 0.45 -0.75 4.34 4.09 1s6aA1 ALA 45 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1s6aA1 HIS 46 H -0.09 0.69 -0.00 -0.55 8.41 8.45 1s6aA1 HIS 46 HA 0.22 0.04 0.57 -0.75 4.63 4.71 1s6aA1 HIS 46 HB2 0.11 0.15 0.16 -0.04 3.26 3.64 1s6aA1 HIS 46 HB3 0.20 -0.06 -0.05 -0.04 3.20 3.25 1s6aA1 HIS 46 HD2 0.04 -0.03 -0.12 -0.04 6.97 6.82 1s6aA1 HIS 46 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 1s6aA1 GLN 47 H 0.24 0.64 -0.16 -0.55 8.47 8.65 1s6aA1 GLN 47 HA 0.18 -0.00 0.43 -0.75 4.36 4.21 1s6aA1 GLN 47 HB2 0.40 0.06 0.08 -0.04 2.15 2.66 1s6aA1 GLN 47 HB3 0.38 0.09 0.10 -0.04 2.02 2.55 1s6aA1 GLN 47 HG2 0.18 0.03 -0.04 -0.04 2.40 2.53 1s6aA1 GLN 47 HG3 0.07 -0.06 -0.07 -0.04 2.39 2.29 1s6aA1 GLN 47 HE21 0.15 -0.00 -0.06 -0.04 6.97 7.02 1s6aA1 GLN 47 HE22 0.41 0.03 -0.05 -0.04 7.69 8.03 1s6aA1 LYS 48 H 0.15 0.53 -0.13 -0.55 8.42 8.42 1s6aA1 LYS 48 HA 0.08 0.03 0.39 -0.75 4.32 4.07 1s6aA1 LYS 48 HB2 0.10 0.09 0.16 -0.04 1.87 2.17 1s6aA1 LYS 48 HB3 0.09 -0.06 -0.06 -0.04 1.79 1.72 1s6aA1 LYS 48 HG2 0.09 -0.02 -0.09 -0.04 1.46 1.40 1s6aA1 LYS 48 HG3 0.12 0.06 0.07 -0.04 1.46 1.67 1s6aA1 LYS 48 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.65 1s6aA1 LYS 48 HD3 0.07 -0.07 -0.00 -0.04 1.68 1.64 1s6aA1 LYS 48 HE2 0.09 0.13 0.12 -0.04 2.99 3.28 1s6aA1 LYS 48 HE3 0.11 0.00 -0.06 -0.04 2.99 3.01 1s6aA1 ALA 49 H 0.15 0.55 -0.17 -0.55 8.40 8.38 1s6aA1 ALA 49 HA 0.08 -0.00 0.49 -0.75 4.34 4.15 1s6aA1 ALA 49 HB3 0.26 0.02 0.12 -0.04 1.41 1.77 1s6aA1 PHE 50 H 0.12 0.69 -0.14 -0.55 8.34 8.46 1s6aA1 PHE 50 HA -0.45 -0.01 0.41 -0.75 4.62 3.81 1s6aA1 PHE 50 HB2 -1.01 0.04 0.03 -0.04 3.15 2.16 1s6aA1 PHE 50 HB3 -0.28 0.04 0.09 -0.04 3.06 2.87 1s6aA1 PHE 50 HD2 -0.80 0.02 -0.17 -0.04 7.28 6.30 1s6aA1 PHE 50 HE2 -0.12 0.00 -0.06 -0.04 7.38 7.16 1s6aA1 PHE 50 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 1s6aA1 LEU 51 H -0.06 0.79 -0.08 -0.55 8.37 8.47 1s6aA1 LEU 51 HA -0.70 0.01 0.46 -0.75 4.35 3.37 1s6aA1 LEU 51 HB2 -0.20 0.12 0.09 -0.04 1.64 1.60 1s6aA1 LEU 51 HB3 -0.88 -0.06 -0.01 -0.04 1.64 0.66 1s6aA1 LEU 51 HG -0.06 0.06 0.03 -0.04 1.64 1.63 1s6aA1 LEU 51 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.67 1s6aA1 LEU 51 HD23 -0.31 -0.01 -0.07 -0.04 0.89 0.46 1s6aA1 THR 52 H -0.14 0.54 -0.32 -0.55 8.28 7.82 1s6aA1 THR 52 HA -0.22 -0.04 0.37 -0.75 4.39 3.74 1s6aA1 THR 52 HB -0.11 0.16 0.13 -0.04 4.32 4.46 1s6aA1 THR 52 HG23 -0.61 -0.05 -0.19 -0.04 1.22 0.33 1s6aA1 TYR 53 H -0.12 0.56 -0.20 -0.55 8.29 7.97 1s6aA1 TYR 53 HA -0.22 -0.01 0.50 -0.75 4.56 4.07 1s6aA1 TYR 53 HB2 -0.13 0.07 -0.22 -0.04 3.06 2.74 1s6aA1 TYR 53 HB3 -0.36 0.11 0.11 -0.04 2.98 2.80 1s6aA1 TYR 53 HD2 -0.61 0.06 -0.34 -0.04 7.15 6.22 1s6aA1 TYR 53 HE2 -0.12 0.08 -0.07 -0.04 6.85 6.70 1s6aA1 ALA 54 H -0.68 0.75 -0.01 -0.55 8.40 7.91 1s6aA1 ALA 54 HA -0.79 0.03 0.29 -0.75 4.34 3.11 1s6aA1 ALA 54 HB3 -0.61 -0.01 0.05 -0.04 1.41 0.79 1s6aA1 PHE 55 H -0.29 0.44 -0.50 -0.55 8.34 7.44 1s6aA1 PHE 55 HA -0.11 0.15 0.74 -0.75 4.62 4.64 1s6aA1 PHE 55 HB2 0.04 0.09 0.05 -0.04 3.15 3.30 1s6aA1 PHE 55 HB3 0.04 -0.24 0.03 -0.04 3.06 2.86 1s6aA1 PHE 55 HD2 -0.02 0.03 -0.28 -0.04 7.28 6.97 1s6aA1 PHE 55 HE2 -0.06 -0.00 -0.08 -0.04 7.38 7.19 1s6aA1 PHE 55 HZ -0.09 -0.00 -0.06 -0.04 7.32 7.12 1s6aA1 GLY 56 H -0.20 0.60 -0.29 -0.55 8.43 8.00 1s6aA1 GLY 56 HA2 -0.13 0.16 0.32 -0.51 4.01 3.86 1s6aA1 GLY 56 HA3 -0.03 -0.03 0.44 -0.51 4.01 3.87 1s6aA1 GLY 57 H -0.23 0.60 -0.00 -0.55 8.43 8.25 1s6aA1 GLY 57 HA2 -0.15 0.01 0.53 -0.51 4.01 3.89 1s6aA1 GLY 57 HA3 -0.91 -0.05 0.26 -0.51 4.01 2.80 1s6aA1 THR 58 H -0.14 0.34 -0.10 -0.55 8.28 7.83 1s6aA1 THR 58 HA -0.04 0.15 0.54 -0.75 4.39 4.28 1s6aA1 THR 58 HB 0.00 -0.12 0.13 -0.04 4.32 4.30 1s6aA1 THR 58 HG23 -0.08 -0.01 -0.16 -0.04 1.22 0.93 1s6aA1 ASP 59 H 0.02 0.12 0.12 -0.55 8.40 8.11 1s6aA1 ASP 59 HA 0.06 0.15 0.51 -0.75 4.63 4.61 1s6aA1 ASP 59 HB2 0.03 -0.03 0.04 -0.04 2.71 2.72 1s6aA1 ASP 59 HB3 0.05 0.02 0.03 -0.04 2.70 2.75 1s6aA1 LYS 60 H 0.06 0.11 -0.04 -0.55 8.42 8.00 1s6aA1 LYS 60 HA -0.10 0.21 0.81 -0.75 4.32 4.49 1s6aA1 LYS 60 HB2 -0.04 -0.05 -0.08 -0.04 1.87 1.66 1s6aA1 LYS 60 HB3 -0.11 0.07 -0.10 -0.04 1.79 1.61 1s6aA1 LYS 60 HG2 0.02 -0.04 -0.41 -0.04 1.46 0.99 1s6aA1 LYS 60 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.30 1s6aA1 LYS 60 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1s6aA1 LYS 60 HD3 -0.05 0.00 0.01 -0.04 1.68 1.60 1s6aA1 LYS 60 HE2 0.02 -0.04 0.09 -0.04 2.99 3.02 1s6aA1 LYS 60 HE3 0.08 0.33 0.04 -0.04 2.99 3.40 1s6aA1 TYR 61 H -0.53 0.20 0.08 -0.55 8.29 7.49 1s6aA1 TYR 61 HA -0.23 0.16 0.80 -0.75 4.56 4.54 1s6aA1 TYR 61 HB2 -0.69 0.04 -0.01 -0.04 3.06 2.36 1s6aA1 TYR 61 HB3 -0.53 -0.00 0.07 -0.04 2.98 2.47 1s6aA1 TYR 61 HD2 -0.05 0.04 -0.25 -0.04 7.15 6.85 1s6aA1 TYR 61 HE2 0.02 0.08 -0.14 -0.04 6.85 6.76 1s6aA1 ASP 62 H -0.21 0.20 -0.04 -0.55 8.40 7.80 1s6aA1 ASP 62 HA -0.34 0.16 0.80 -0.75 4.63 4.50 1s6aA1 ASP 62 HB2 -0.13 -0.00 0.05 -0.04 2.71 2.58 1s6aA1 ASP 62 HB3 -0.16 -0.00 0.21 -0.04 2.70 2.71 1s6aA1 GLY 63 H -0.72 0.54 -0.03 -0.55 8.43 7.68 1s6aA1 GLY 63 HA2 -0.36 0.04 0.25 -0.51 4.01 3.43 1s6aA1 GLY 63 HA3 -0.78 0.05 0.38 -0.51 4.01 3.15 1s6aA1 ARG 64 H -0.14 0.11 0.09 -0.55 8.46 7.97 1s6aA1 ARG 64 HA -0.08 0.06 0.38 -0.75 4.34 3.94 1s6aA1 ARG 64 HB2 -0.06 0.01 0.04 -0.04 1.90 1.85 1s6aA1 ARG 64 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1s6aA1 ARG 64 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1s6aA1 ARG 64 HG3 -0.10 -0.05 0.02 -0.04 1.67 1.50 1s6aA1 ARG 64 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.09 1s6aA1 ARG 64 HD3 -0.04 0.02 -0.12 -0.04 3.22 3.04 1s6aA1 TYR 65 H 0.16 0.09 0.18 -0.55 8.29 8.18 1s6aA1 TYR 65 HA 0.12 0.17 0.67 -0.75 4.56 4.76 1s6aA1 TYR 65 HB2 0.03 -0.06 0.13 -0.04 3.06 3.12 1s6aA1 TYR 65 HB3 0.06 -0.07 0.09 -0.04 2.98 3.02 1s6aA1 TYR 65 HD2 0.05 -0.04 0.10 -0.04 7.15 7.23 1s6aA1 TYR 65 HE2 0.02 0.03 0.04 -0.04 6.85 6.90 1s6aA1 MET 66 H 0.24 0.19 0.14 -0.55 8.47 8.50 1s6aA1 MET 66 HA 0.15 0.12 0.27 -0.75 4.52 4.31 1s6aA1 MET 66 HB2 0.13 -0.01 0.10 -0.04 2.15 2.33 1s6aA1 MET 66 HB3 0.03 0.05 -0.05 -0.04 2.03 2.02 1s6aA1 MET 66 HG2 0.06 -0.03 0.07 -0.04 2.63 2.70 1s6aA1 MET 66 HG3 0.21 0.06 0.04 -0.04 2.56 2.83 1s6aA1 MET 66 HE3 -0.42 -0.02 -0.14 -0.04 2.10 1.47 1s6aA1 ARG 67 H 0.15 0.03 -0.19 -0.55 8.46 7.90 1s6aA1 ARG 67 HA 0.07 0.48 0.37 -0.75 4.34 4.51 1s6aA1 ARG 67 HB2 0.04 -0.04 0.12 -0.04 1.90 1.97 1s6aA1 ARG 67 HB3 0.05 -0.10 0.10 -0.04 1.80 1.81 1s6aA1 ARG 67 HG2 0.02 -0.02 -0.18 -0.04 1.67 1.46 1s6aA1 ARG 67 HG3 0.02 0.14 0.09 -0.04 1.67 1.88 1s6aA1 ARG 67 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1s6aA1 ARG 67 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 1s6aA1 GLU 68 H 0.10 0.03 -0.14 -0.55 8.60 8.04 1s6aA1 GLU 68 HA 0.03 0.10 0.44 -0.75 4.29 4.10 1s6aA1 GLU 68 HB2 0.03 0.04 0.05 -0.04 2.09 2.16 1s6aA1 GLU 68 HB3 0.05 -0.00 0.09 -0.04 1.99 2.09 1s6aA1 GLU 68 HG2 0.16 -0.08 0.09 -0.04 2.34 2.47 1s6aA1 GLU 68 HG3 0.05 0.10 -0.06 -0.04 2.34 2.39 1s6aA1 ALA 69 H 0.04 0.46 -0.29 -0.55 8.40 8.06 1s6aA1 ALA 69 HA -0.12 -0.01 0.32 -0.75 4.34 3.77 1s6aA1 ALA 69 HB3 -0.23 0.01 -0.03 -0.04 1.41 1.13 1s6aA1 HIS 70 H 0.06 0.42 -0.32 -0.55 8.41 8.02 1s6aA1 HIS 70 HA -0.04 0.08 0.74 -0.75 4.63 4.65 1s6aA1 HIS 70 HB2 -0.04 0.30 0.18 -0.04 3.26 3.66 1s6aA1 HIS 70 HB3 -0.06 -0.08 0.15 -0.04 3.20 3.17 1s6aA1 HIS 70 HD2 -0.10 -0.02 -0.05 -0.04 6.97 6.75 1s6aA1 HIS 70 HE1 -0.09 -0.06 -0.05 -0.04 7.75 7.50 1s6aA1 LYS 71 H 0.03 0.29 -0.19 -0.55 8.42 8.00 1s6aA1 LYS 71 HA 0.04 0.09 0.27 -0.75 4.32 3.97 1s6aA1 LYS 71 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 1s6aA1 LYS 71 HB3 0.02 0.01 0.17 -0.04 1.79 1.94 1s6aA1 LYS 71 HG2 0.02 -0.04 -0.24 -0.04 1.46 1.15 1s6aA1 LYS 71 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1s6aA1 LYS 71 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 1s6aA1 LYS 71 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1s6aA1 LYS 71 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1s6aA1 LYS 71 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1s6aA1 GLU 72 H 0.02 0.20 -0.15 -0.55 8.60 8.13 1s6aA1 GLU 72 HA 0.04 0.05 0.40 -0.75 4.29 4.02 1s6aA1 GLU 72 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 1s6aA1 GLU 72 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 1s6aA1 GLU 72 HG2 0.05 -0.01 0.06 -0.04 2.34 2.40 1s6aA1 GLU 72 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 1s6aA1 LEU 73 H 0.07 0.23 -0.26 -0.55 8.37 7.86 1s6aA1 LEU 73 HA 0.32 0.04 0.45 -0.75 4.35 4.41 1s6aA1 LEU 73 HB2 0.03 0.14 0.09 -0.04 1.64 1.86 1s6aA1 LEU 73 HB3 0.08 -0.04 0.05 -0.04 1.64 1.68 1s6aA1 LEU 73 HG -0.00 -0.03 0.09 -0.04 1.64 1.66 1s6aA1 LEU 73 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.82 1s6aA1 LEU 73 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1s6aA1 VAL 74 H 0.07 0.48 -0.10 -0.55 8.24 8.14 1s6aA1 VAL 74 HA 0.07 0.01 0.47 -0.75 4.13 3.94 1s6aA1 VAL 74 HB 0.04 0.07 0.13 -0.04 2.12 2.31 1s6aA1 VAL 74 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1s6aA1 VAL 74 HG23 0.02 0.02 -0.08 -0.04 0.95 0.86 1s6aA1 GLU 75 H 0.04 0.51 -0.05 -0.55 8.60 8.56 1s6aA1 GLU 75 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1s6aA1 GLU 75 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 1s6aA1 GLU 75 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 1s6aA1 GLU 75 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1s6aA1 GLU 75 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 1s6aA1 ASN 76 H -0.01 0.46 -0.06 -0.55 8.53 8.37 1s6aA1 ASN 76 HA -0.16 0.19 0.94 -0.75 4.76 4.98 1s6aA1 ASN 76 HB2 -0.39 0.10 0.09 -0.04 2.88 2.64 1s6aA1 ASN 76 HB3 -0.47 -0.05 0.10 -0.04 2.79 2.34 1s6aA1 ASN 76 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1s6aA1 ASN 76 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 1s6aA1 HIS 77 H 0.06 0.34 -0.03 -0.55 8.41 8.23 1s6aA1 HIS 77 HA 0.05 0.21 0.95 -0.75 4.63 5.08 1s6aA1 HIS 77 HB2 0.24 0.02 0.15 -0.04 3.26 3.64 1s6aA1 HIS 77 HB3 -0.02 -0.04 0.14 -0.04 3.20 3.24 1s6aA1 HIS 77 HD2 0.05 0.07 -0.15 -0.04 6.97 6.90 1s6aA1 HIS 77 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 1s6aA1 GLY 78 H 0.11 0.20 -0.10 -0.55 8.43 8.09 1s6aA1 GLY 78 HA2 0.14 0.06 0.28 -0.51 4.01 3.98 1s6aA1 GLY 78 HA3 0.21 0.00 0.19 -0.51 4.01 3.90 1s6aA1 LEU 79 H 0.23 0.32 -0.26 -0.55 8.37 8.12 1s6aA1 LEU 79 HA 0.12 -0.04 0.33 -0.75 4.35 4.01 1s6aA1 LEU 79 HB2 -0.14 -0.00 -0.19 -0.04 1.64 1.27 1s6aA1 LEU 79 HB3 0.02 -0.00 -0.17 -0.04 1.64 1.45 1s6aA1 LEU 79 HG -0.04 -0.00 -0.28 -0.04 1.64 1.27 1s6aA1 LEU 79 HD13 -0.75 -0.03 -0.04 -0.04 0.93 0.08 1s6aA1 LEU 79 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 1s6aA1 ASN 80 H 0.64 0.02 0.26 -0.55 8.53 8.90 1s6aA1 ASN 80 HA 0.05 0.30 0.85 -0.75 4.76 5.21 1s6aA1 ASN 80 HB2 0.00 -0.14 0.20 -0.04 2.88 2.90 1s6aA1 ASN 80 HB3 0.08 0.26 -0.13 -0.04 2.79 2.96 1s6aA1 ASN 80 HD21 -0.12 -0.02 0.04 -0.04 7.03 6.90 1s6aA1 ASN 80 HD22 0.05 0.13 0.04 -0.04 7.74 7.92 1s6aA1 GLY 81 H -0.02 0.25 0.17 -0.55 8.43 8.29 1s6aA1 GLY 81 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 1s6aA1 GLY 81 HA3 -0.01 0.11 0.35 -0.51 4.01 3.95 1s6aA1 GLU 82 H -0.09 0.12 -0.15 -0.55 8.60 7.94 1s6aA1 GLU 82 HA 0.01 0.10 0.49 -0.75 4.29 4.14 1s6aA1 GLU 82 HB2 -0.25 0.06 -0.02 -0.04 2.09 1.83 1s6aA1 GLU 82 HB3 -0.04 0.04 0.05 -0.04 1.99 2.00 1s6aA1 GLU 82 HG2 -0.07 -0.14 0.09 -0.04 2.34 2.18 1s6aA1 GLU 82 HG3 -0.10 0.09 0.04 -0.04 2.34 2.33 1s6aA1 HIS 83 H -0.29 0.11 -0.13 -0.55 8.41 7.55 1s6aA1 HIS 83 HA 0.08 0.07 0.55 -0.75 4.63 4.58 1s6aA1 HIS 83 HB2 -0.05 0.10 0.14 -0.04 3.26 3.41 1s6aA1 HIS 83 HB3 -0.15 0.03 0.00 -0.04 3.20 3.05 1s6aA1 HIS 83 HD2 0.26 0.11 0.03 -0.04 6.97 7.32 1s6aA1 HIS 83 HE1 0.29 0.27 0.03 -0.04 7.75 8.29 1s6aA1 PHE 84 H 0.23 0.52 -0.04 -0.55 8.34 8.49 1s6aA1 PHE 84 HA 0.01 0.04 0.53 -0.75 4.62 4.44 1s6aA1 PHE 84 HB2 -0.05 0.04 0.02 -0.04 3.15 3.13 1s6aA1 PHE 84 HB3 -0.01 0.08 0.12 -0.04 3.06 3.21 1s6aA1 PHE 84 HD2 -0.07 0.01 -0.13 -0.04 7.28 7.04 1s6aA1 PHE 84 HE2 -0.17 -0.00 -0.08 -0.04 7.38 7.09 1s6aA1 PHE 84 HZ 0.18 0.23 0.05 -0.04 7.32 7.74 1s6aA1 ASP 85 H 0.18 0.55 -0.14 -0.55 8.40 8.45 1s6aA1 ASP 85 HA 0.10 0.03 0.36 -0.75 4.63 4.36 1s6aA1 ASP 85 HB2 0.08 0.08 0.16 -0.04 2.71 2.98 1s6aA1 ASP 85 HB3 0.07 -0.04 0.01 -0.04 2.70 2.70 1s6aA1 ALA 86 H 0.08 0.47 -0.21 -0.55 8.40 8.19 1s6aA1 ALA 86 HA 0.06 -0.00 0.44 -0.75 4.34 4.08 1s6aA1 ALA 86 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 1s6aA1 VAL 87 H 0.02 0.56 -0.21 -0.55 8.24 8.07 1s6aA1 VAL 87 HA 0.14 0.01 0.45 -0.75 4.13 3.98 1s6aA1 VAL 87 HB -0.11 0.16 0.18 -0.04 2.12 2.31 1s6aA1 VAL 87 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1s6aA1 VAL 87 HG23 0.14 -0.00 -0.01 -0.04 0.95 1.04 1s6aA1 ALA 88 H -0.14 0.56 -0.09 -0.55 8.40 8.19 1s6aA1 ALA 88 HA -0.11 0.00 0.31 -0.75 4.34 3.79 1s6aA1 ALA 88 HB3 -0.11 0.03 0.04 -0.04 1.41 1.34 1s6aA1 GLU 89 H 0.01 0.68 -0.14 -0.55 8.60 8.60 1s6aA1 GLU 89 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1s6aA1 GLU 89 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1s6aA1 GLU 89 HB3 0.04 0.10 0.16 -0.04 1.99 2.25 1s6aA1 GLU 89 HG2 0.03 -0.03 -0.19 -0.04 2.34 2.11 1s6aA1 GLU 89 HG3 0.02 -0.04 0.01 -0.04 2.34 2.30 1s6aA1 ASP 90 H 0.08 0.62 -0.16 -0.55 8.40 8.38 1s6aA1 ASP 90 HA 0.06 -0.00 0.45 -0.75 4.63 4.39 1s6aA1 ASP 90 HB2 0.19 0.10 0.14 -0.04 2.71 3.10 1s6aA1 ASP 90 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.63 1s6aA1 LEU 91 H 0.13 0.61 -0.15 -0.55 8.37 8.41 1s6aA1 LEU 91 HA 0.02 0.02 0.57 -0.75 4.35 4.21 1s6aA1 LEU 91 HB2 -0.64 0.01 0.07 -0.04 1.64 1.04 1s6aA1 LEU 91 HB3 -0.16 0.11 0.12 -0.04 1.64 1.68 1s6aA1 LEU 91 HG -0.13 -0.03 -0.27 -0.04 1.64 1.18 1s6aA1 LEU 91 HD13 -0.47 -0.02 -0.02 -0.04 0.93 0.38 1s6aA1 LEU 91 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1s6aA1 LEU 92 H -0.01 0.65 -0.06 -0.55 8.37 8.40 1s6aA1 LEU 92 HA -0.03 -0.00 0.55 -0.75 4.35 4.12 1s6aA1 LEU 92 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 1s6aA1 LEU 92 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1s6aA1 LEU 92 HG -0.02 0.28 0.07 -0.04 1.64 1.93 1s6aA1 LEU 92 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1s6aA1 LEU 92 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.70 1s6aA1 ALA 93 H 0.02 0.69 -0.09 -0.55 8.40 8.48 1s6aA1 ALA 93 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 1s6aA1 ALA 93 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1s6aA1 THR 94 H 0.05 0.46 -0.30 -0.55 8.28 7.93 1s6aA1 THR 94 HA 0.03 0.01 0.35 -0.75 4.39 4.02 1s6aA1 THR 94 HB 0.05 0.19 0.19 -0.04 4.32 4.72 1s6aA1 THR 94 HG23 0.06 0.01 -0.10 -0.04 1.22 1.14 1s6aA1 LEU 95 H -0.00 0.51 -0.10 -0.55 8.37 8.23 1s6aA1 LEU 95 HA -0.01 0.03 0.42 -0.75 4.35 4.03 1s6aA1 LEU 95 HB2 -0.03 0.10 0.15 -0.04 1.64 1.82 1s6aA1 LEU 95 HB3 -0.04 -0.07 -0.01 -0.04 1.64 1.47 1s6aA1 LEU 95 HG -0.03 0.23 0.06 -0.04 1.64 1.85 1s6aA1 LEU 95 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1s6aA1 LEU 95 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1s6aA1 LYS 96 H -0.01 0.61 -0.16 -0.55 8.42 8.31 1s6aA1 LYS 96 HA -0.02 0.06 0.41 -0.75 4.32 4.01 1s6aA1 LYS 96 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1s6aA1 LYS 96 HB3 -0.00 0.14 0.21 -0.04 1.79 2.09 1s6aA1 LYS 96 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 1s6aA1 LYS 96 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 1s6aA1 LYS 96 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1s6aA1 LYS 96 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1s6aA1 LYS 96 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1s6aA1 LYS 96 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1s6aA1 GLU 97 H 0.00 0.67 -0.07 -0.55 8.60 8.65 1s6aA1 GLU 97 HA -0.00 -0.03 0.39 -0.75 4.29 3.89 1s6aA1 GLU 97 HB2 0.01 0.20 0.19 -0.04 2.09 2.44 1s6aA1 GLU 97 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 1s6aA1 GLU 97 HG2 0.00 -0.03 0.10 -0.04 2.34 2.37 1s6aA1 GLU 97 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1s6aA1 MET 98 H -0.00 0.31 -0.54 -0.55 8.47 7.69 1s6aA1 MET 98 HA -0.00 0.04 0.53 -0.75 4.52 4.34 1s6aA1 MET 98 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 1s6aA1 MET 98 HB3 -0.01 -0.07 0.10 -0.04 2.03 2.02 1s6aA1 MET 98 HG2 0.00 -0.06 -0.01 -0.04 2.63 2.53 1s6aA1 MET 98 HG3 0.01 0.12 -0.03 -0.04 2.56 2.61 1s6aA1 MET 98 HE3 -0.00 0.02 0.03 -0.04 2.10 2.10 1s6aA1 GLY 99 H -0.01 0.55 -0.30 -0.55 8.43 8.12 1s6aA1 GLY 99 HA2 -0.01 0.01 0.27 -0.51 4.01 3.76 1s6aA1 GLY 99 HA3 -0.01 0.07 0.62 -0.51 4.01 4.17 1s6aA1 VAL 100 H -0.02 0.40 -0.06 -0.55 8.24 8.01 1s6aA1 VAL 100 HA -0.04 0.12 0.49 -0.75 4.13 3.94 1s6aA1 VAL 100 HB -0.04 -0.06 -0.11 -0.04 2.12 1.87 1s6aA1 VAL 100 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.70 1s6aA1 VAL 100 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 1s6aA1 PRO 101 HA -0.03 0.11 0.47 -0.51 4.44 4.49 1s6aA1 PRO 101 HB2 -0.04 -0.20 0.02 -0.04 2.28 2.02 1s6aA1 PRO 101 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 1s6aA1 PRO 101 HG2 -0.04 0.03 0.10 -0.04 2.03 2.09 1s6aA1 PRO 101 HG3 -0.03 0.13 0.14 -0.04 2.03 2.22 1s6aA1 PRO 101 HD2 -0.05 0.04 0.21 -0.04 3.68 3.84 1s6aA1 PRO 101 HD3 -0.04 0.33 0.30 -0.04 3.65 4.21 1s6aA1 GLU 102 H -0.02 0.19 0.18 -0.55 8.60 8.40 1s6aA1 GLU 102 HA -0.03 0.10 0.22 -0.75 4.29 3.83 1s6aA1 GLU 102 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.12 1s6aA1 GLU 102 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 1s6aA1 GLU 102 HG2 -0.02 0.02 0.11 -0.04 2.34 2.41 1s6aA1 GLU 102 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 1s6aA1 ASP 103 H -0.03 0.11 -0.19 -0.55 8.40 7.74 1s6aA1 ASP 103 HA -0.03 0.10 0.60 -0.75 4.63 4.54 1s6aA1 ASP 103 HB2 -0.03 0.04 0.08 -0.04 2.71 2.76 1s6aA1 ASP 103 HB3 -0.03 -0.00 0.08 -0.04 2.70 2.71 1s6aA1 LEU 104 H -0.06 0.27 -0.18 -0.55 8.37 7.86 1s6aA1 LEU 104 HA -0.10 0.06 0.55 -0.75 4.35 4.10 1s6aA1 LEU 104 HB2 -0.08 0.17 0.04 -0.04 1.64 1.72 1s6aA1 LEU 104 HB3 -0.13 -0.00 -0.03 -0.04 1.64 1.43 1s6aA1 LEU 104 HG -0.06 -0.07 -0.00 -0.04 1.64 1.46 1s6aA1 LEU 104 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.72 1s6aA1 LEU 104 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.67 1s6aA1 ILE 105 H -0.06 0.47 -0.14 -0.55 8.25 7.97 1s6aA1 ILE 105 HA -0.08 0.02 0.53 -0.75 4.18 3.90 1s6aA1 ILE 105 HB -0.04 0.05 0.05 -0.04 1.89 1.91 1s6aA1 ILE 105 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.26 1s6aA1 ILE 105 HG13 -0.05 0.08 -0.25 -0.04 1.21 0.95 1s6aA1 ILE 105 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1s6aA1 ILE 105 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1s6aA1 ALA 106 H -0.04 0.59 -0.19 -0.55 8.40 8.21 1s6aA1 ALA 106 HA -0.03 0.01 0.50 -0.75 4.34 4.07 1s6aA1 ALA 106 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 1s6aA1 GLU 107 H -0.07 0.41 -0.19 -0.55 8.60 8.20 1s6aA1 GLU 107 HA -0.05 0.02 0.47 -0.75 4.29 3.97 1s6aA1 GLU 107 HB2 -0.12 0.09 0.24 -0.04 2.09 2.25 1s6aA1 GLU 107 HB3 -0.13 -0.04 -0.02 -0.04 1.99 1.76 1s6aA1 GLU 107 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 1s6aA1 GLU 107 HG3 -0.06 0.12 0.08 -0.04 2.34 2.44 1s6aA1 VAL 108 H -0.14 0.66 -0.06 -0.55 8.24 8.14 1s6aA1 VAL 108 HA -0.12 0.02 0.56 -0.75 4.13 3.84 1s6aA1 VAL 108 HB -0.11 0.09 0.10 -0.04 2.12 2.16 1s6aA1 VAL 108 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1s6aA1 VAL 108 HG23 -0.47 0.05 -0.01 -0.04 0.95 0.48 1s6aA1 ALA 109 H -0.04 0.78 -0.10 -0.55 8.40 8.49 1s6aA1 ALA 109 HA -0.00 -0.02 0.45 -0.75 4.34 4.01 1s6aA1 ALA 109 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1s6aA1 ALA 110 H -0.01 0.47 -0.28 -0.55 8.40 8.03 1s6aA1 ALA 110 HA 0.03 0.01 0.37 -0.75 4.34 3.99 1s6aA1 ALA 110 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1s6aA1 VAL 111 H 0.01 0.45 -0.11 -0.55 8.24 8.05 1s6aA1 VAL 111 HA 0.04 0.00 0.52 -0.75 4.13 3.93 1s6aA1 VAL 111 HB 0.11 0.08 0.17 -0.04 2.12 2.45 1s6aA1 VAL 111 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.83 1s6aA1 VAL 111 HG23 0.06 0.07 0.08 -0.04 0.95 1.11 1s6aA1 ALA 112 H 0.03 0.62 -0.05 -0.55 8.40 8.45 1s6aA1 ALA 112 HA -0.08 0.01 0.40 -0.75 4.34 3.92 1s6aA1 ALA 112 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 1s6aA1 GLY 113 H 0.10 0.46 -0.31 -0.55 8.43 8.12 1s6aA1 GLY 113 HA2 0.36 0.06 0.64 -0.51 4.01 4.56 1s6aA1 GLY 113 HA3 0.15 0.02 0.29 -0.51 4.01 3.95 1s6aA1 ALA 114 H 0.15 0.31 -0.34 -0.55 8.40 7.98 1s6aA1 ALA 114 HA 0.07 0.10 0.36 -0.75 4.34 4.12 1s6aA1 ALA 114 HB3 0.10 0.03 0.18 -0.04 1.41 1.68 1s6aA1 PRO 115 HA -0.03 0.05 0.60 -0.51 4.44 4.55 1s6aA1 PRO 115 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1s6aA1 PRO 115 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 1s6aA1 PRO 115 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1s6aA1 PRO 115 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 1s6aA1 PRO 115 HD2 0.04 0.08 0.27 -0.04 3.68 4.02 1s6aA1 PRO 115 HD3 0.04 0.29 0.23 -0.04 3.65 4.16 1s6aA1 ALA 116 H 0.06 0.18 -0.13 -0.55 8.40 7.97 1s6aA1 ALA 116 HA 0.05 0.06 0.35 -0.75 4.34 4.05 1s6aA1 ALA 116 HB3 0.09 0.03 0.06 -0.04 1.41 1.54 1s6aA1 HIS 117 H 0.20 0.19 -0.48 -0.55 8.41 7.78 1s6aA1 HIS 117 HA 0.11 0.06 0.82 -0.75 4.63 4.86 1s6aA1 HIS 117 HB2 0.15 0.01 0.08 -0.04 3.26 3.46 1s6aA1 HIS 117 HB3 0.19 0.23 0.06 -0.04 3.20 3.64 1s6aA1 HIS 117 HD2 0.30 0.37 0.04 -0.04 6.97 7.63 1s6aA1 HIS 117 HE1 -0.15 -0.04 -0.03 -0.04 7.75 7.48 1s6aA1 LYS 118 H 0.05 0.66 0.06 -0.55 8.42 8.63 1s6aA1 LYS 118 HA -0.75 0.02 0.33 -0.75 4.32 3.18 1s6aA1 LYS 118 HB2 -0.47 0.16 0.01 -0.04 1.87 1.52 1s6aA1 LYS 118 HB3 -0.27 -0.02 0.09 -0.04 1.79 1.54 1s6aA1 LYS 118 HG2 -0.54 -0.04 -0.19 -0.04 1.46 0.66 1s6aA1 LYS 118 HG3 -1.80 -0.05 0.00 -0.04 1.46 -0.43 1s6aA1 LYS 118 HD2 -0.44 0.07 -0.02 -0.04 1.69 1.25 1s6aA1 LYS 118 HD3 -0.26 0.02 -0.03 -0.04 1.68 1.36 1s6aA1 LYS 118 HE2 -0.25 -0.02 -0.03 -0.04 2.99 2.65 1s6aA1 LYS 118 HE3 -0.38 -0.05 0.00 -0.04 2.99 2.52 1s6aA1 ARG 119 H -0.11 0.70 -0.06 -0.55 8.46 8.44 1s6aA1 ARG 119 HA -0.12 0.02 0.28 -0.75 4.34 3.77 1s6aA1 ARG 119 HB2 -0.04 0.10 0.05 -0.04 1.90 1.98 1s6aA1 ARG 119 HB3 -0.04 -0.07 -0.05 -0.04 1.80 1.60 1s6aA1 ARG 119 HG2 -0.08 -0.04 0.06 -0.04 1.67 1.57 1s6aA1 ARG 119 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.55 1s6aA1 ARG 119 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.16 1s6aA1 ARG 119 HD3 -0.07 -0.07 0.01 -0.04 3.22 3.06 1s6aA1 ASP 120 H -0.05 0.25 -0.41 -0.55 8.40 7.64 1s6aA1 ASP 120 HA -0.01 0.03 0.46 -0.75 4.63 4.35 1s6aA1 ASP 120 HB2 0.03 0.25 0.15 -0.04 2.71 3.10 1s6aA1 ASP 120 HB3 0.05 -0.22 -0.04 -0.04 2.70 2.45 1s6aA1 VAL 121 H -0.20 0.65 -0.05 -0.55 8.24 8.09 1s6aA1 VAL 121 HA -0.19 0.07 0.29 -0.75 4.13 3.55 1s6aA1 VAL 121 HB -0.20 0.05 0.07 -0.04 2.12 1.99 1s6aA1 VAL 121 HG13 -0.39 -0.01 -0.18 -0.04 0.97 0.35 1s6aA1 VAL 121 HG23 -0.63 0.03 -0.00 -0.04 0.95 0.30 1s6aA1 LEU 122 H -0.18 0.61 -0.24 -0.55 8.37 8.02 1s6aA1 LEU 122 HA -0.05 0.12 0.43 -0.75 4.35 4.10 1s6aA1 LEU 122 HB2 -0.16 0.03 -0.00 -0.04 1.64 1.47 1s6aA1 LEU 122 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.56 1s6aA1 LEU 122 HG -0.27 0.06 -0.05 -0.04 1.64 1.34 1s6aA1 LEU 122 HD13 -0.21 -0.04 -0.13 -0.04 0.93 0.51 1s6aA1 LEU 122 HD23 0.02 0.01 -0.31 -0.04 0.89 0.56 1s6aA1 ASN 123 H -0.05 0.32 -0.66 -0.55 8.53 7.60 1s6aA1 ASN 123 HA -0.01 -0.06 0.33 -0.75 4.76 4.26 1s6aA1 ASN 123 HB2 0.00 0.17 -0.23 -0.04 2.88 2.78 1s6aA1 ASN 123 HB3 -0.00 -0.08 0.23 -0.04 2.79 2.90 1s6aA1 ASN 123 HD21 0.05 0.12 0.02 -0.04 7.03 7.19 1s6aA1 ASN 123 HD22 0.02 0.21 -0.18 -0.04 7.74 7.75 1s6aA1 GLN 124 H -0.05 0.51 -0.20 -0.55 8.47 8.18 1s6aA1 GLN 124 HA -0.03 0.21 0.52 -0.75 4.36 4.31 1s6aA1 GLN 124 HB2 -0.07 -0.03 0.03 -0.04 2.15 2.04 1s6aA1 GLN 124 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 1s6aA1 GLN 124 HG2 -0.04 0.00 -0.04 -0.04 2.40 2.27 1s6aA1 GLN 124 HG3 -0.06 0.19 -0.24 -0.04 2.39 2.25 1s6aA1 GLN 124 HE21 -0.09 -0.08 -0.02 -0.04 6.97 6.74 1s6aA1 GLN 124 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.62