============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 -10.199 -3.449 13.838 -99.200 -91.000 TYR 11 0.840 -1.778 -15.307 4.916 -99.200 -91.000 PHE 18 1.000 10.600 -8.968 5.273 -99.200 -91.000 PHE 20 1.000 15.922 -1.766 8.500 -99.200 -91.000 HIS 29 0.900 7.012 14.885 -0.583 -99.200 -91.000 TYR 38 0.840 10.066 -12.775 2.430 -99.200 -91.000 PHE 70 1.000 -2.851 -8.385 3.326 -99.200 -91.000 PHE 88 1.000 7.327 16.770 10.077 -99.200 -91.000 TYR 92 0.840 12.604 6.912 18.780 -99.200 -91.000 HIS 104 0.900 17.885 3.416 11.503 -99.200 -91.000 HIS 105 0.900 18.683 6.569 15.711 -99.200 -91.000 TRP 106 1.040 15.313 9.171 9.922 -99.200 -91.000 TRP6 106 1.020 15.067 11.348 8.940 -99.200 -91.000 HIS 107 0.900 16.234 10.992 16.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6nA8 ILE 1 HA 0.04 -0.11 0.25 -0.75 4.18 3.60 1s6nA8 ILE 1 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 1s6nA8 ILE 1 HG12 0.04 -0.07 0.07 -0.04 1.49 1.49 1s6nA8 ILE 1 HG13 0.04 0.18 0.16 -0.04 1.21 1.55 1s6nA8 ILE 1 HG23 0.04 -0.04 -0.05 -0.04 0.93 0.84 1s6nA8 ILE 1 HD13 0.03 -0.04 0.05 -0.04 0.88 0.88 1s6nA8 SER 2 H 0.05 0.16 0.15 -0.55 8.46 8.27 1s6nA8 SER 2 HA 0.04 0.12 0.73 -0.75 4.49 4.61 1s6nA8 SER 2 HB2 0.02 0.14 -0.08 -0.04 3.95 3.99 1s6nA8 SER 2 HB3 0.02 0.05 -0.00 -0.04 3.93 3.96 1s6nA8 GLU 3 H 0.04 0.17 0.13 -0.55 8.60 8.39 1s6nA8 GLU 3 HA 0.08 0.02 0.30 -0.75 4.29 3.93 1s6nA8 GLU 3 HB2 0.05 0.02 0.19 -0.04 2.09 2.30 1s6nA8 GLU 3 HB3 0.06 -0.05 0.08 -0.04 1.99 2.03 1s6nA8 GLU 3 HG2 0.04 0.04 0.07 -0.04 2.34 2.44 1s6nA8 GLU 3 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1s6nA8 PHE 4 H 0.20 0.18 0.25 -0.55 8.34 8.43 1s6nA8 PHE 4 HA 0.01 0.16 0.30 -0.75 4.62 4.33 1s6nA8 PHE 4 HB2 0.01 0.09 0.20 -0.04 3.15 3.40 1s6nA8 PHE 4 HB3 0.00 -0.10 0.19 -0.04 3.06 3.11 1s6nA8 PHE 4 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 1s6nA8 PHE 4 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 1s6nA8 PHE 4 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1s6nA8 GLN 5 H 0.21 0.09 -0.00 -0.55 8.47 8.21 1s6nA8 GLN 5 HA 0.03 0.13 0.36 -0.75 4.36 4.13 1s6nA8 GLN 5 HB2 0.07 0.03 0.09 -0.04 2.15 2.30 1s6nA8 GLN 5 HB3 0.17 0.00 0.10 -0.04 2.02 2.25 1s6nA8 GLN 5 HG2 0.04 0.04 -0.24 -0.04 2.40 2.20 1s6nA8 GLN 5 HG3 0.05 0.03 -0.02 -0.04 2.39 2.41 1s6nA8 GLN 5 HE21 0.05 0.04 -0.04 -0.04 6.97 6.98 1s6nA8 GLN 5 HE22 0.05 0.00 -0.01 -0.04 7.69 7.70 1s6nA8 LEU 6 H 0.03 0.16 -0.47 -0.55 8.37 7.54 1s6nA8 LEU 6 HA 0.02 0.08 0.32 -0.75 4.35 4.02 1s6nA8 LEU 6 HB2 0.06 -0.08 0.03 -0.04 1.64 1.60 1s6nA8 LEU 6 HB3 0.06 0.11 0.04 -0.04 1.64 1.81 1s6nA8 LEU 6 HG 0.18 -0.01 0.12 -0.04 1.64 1.89 1s6nA8 LEU 6 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 1s6nA8 LEU 6 HD23 0.06 0.01 0.04 -0.04 0.89 0.96 1s6nA8 LYS 7 H -0.08 0.26 -0.54 -0.55 8.42 7.50 1s6nA8 LYS 7 HA 0.03 0.05 0.20 -0.75 4.32 3.84 1s6nA8 LYS 7 HB2 -0.20 0.03 0.02 -0.04 1.87 1.68 1s6nA8 LYS 7 HB3 -0.10 0.03 0.11 -0.04 1.79 1.78 1s6nA8 LYS 7 HG2 -0.11 0.10 0.04 -0.04 1.46 1.45 1s6nA8 LYS 7 HG3 -0.22 -0.02 0.05 -0.04 1.46 1.23 1s6nA8 LYS 7 HD2 -0.04 0.02 0.01 -0.04 1.69 1.63 1s6nA8 LYS 7 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 1s6nA8 LYS 7 HE2 -0.04 0.00 -0.10 -0.04 2.99 2.81 1s6nA8 LYS 7 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1s6nA8 GLY 8 H -0.33 0.35 -0.83 -0.55 8.43 7.07 1s6nA8 GLY 8 HA2 -1.02 -0.06 0.23 -0.51 4.01 2.65 1s6nA8 GLY 8 HA3 -1.06 0.04 0.20 -0.51 4.01 2.68 1s6nA8 THR 9 H -0.26 0.09 -0.08 -0.55 8.28 7.48 1s6nA8 THR 9 HA -0.13 0.13 0.17 -0.75 4.39 3.82 1s6nA8 THR 9 HB -0.09 0.02 -0.01 -0.04 4.32 4.20 1s6nA8 THR 9 HG23 -0.10 0.02 0.02 -0.04 1.22 1.12 1s6nA8 THR 10 H -0.21 0.01 -0.09 -0.55 8.28 7.44 1s6nA8 THR 10 HA -0.16 0.01 0.15 -0.75 4.39 3.64 1s6nA8 THR 10 HB -0.22 -0.05 0.07 -0.04 4.32 4.07 1s6nA8 THR 10 HG23 -0.68 -0.00 -0.16 -0.04 1.22 0.34 1s6nA8 TYR 11 H -0.03 0.52 -0.42 -0.55 8.29 7.81 1s6nA8 TYR 11 HA 0.00 0.05 0.88 -0.75 4.56 4.74 1s6nA8 TYR 11 HB2 0.03 0.11 -0.07 -0.04 3.06 3.09 1s6nA8 TYR 11 HB3 0.04 -0.05 -0.02 -0.04 2.98 2.92 1s6nA8 TYR 11 HD2 0.06 0.03 -0.13 -0.04 7.15 7.07 1s6nA8 TYR 11 HE2 0.09 -0.05 -0.08 -0.04 6.85 6.78 1s6nA8 GLY 12 H 0.15 0.07 0.14 -0.55 8.43 8.25 1s6nA8 GLY 12 HA2 0.05 0.15 0.55 -0.51 4.01 4.25 1s6nA8 GLY 12 HA3 0.06 -0.01 0.32 -0.51 4.01 3.86 1s6nA8 VAL 13 H 0.03 0.09 0.14 -0.55 8.24 7.96 1s6nA8 VAL 13 HA 0.04 0.35 0.65 -0.75 4.13 4.42 1s6nA8 VAL 13 HB 0.02 0.05 0.12 -0.04 2.12 2.27 1s6nA8 VAL 13 HG13 0.02 -0.03 0.15 -0.04 0.97 1.06 1s6nA8 VAL 13 HG23 0.02 0.03 -0.03 -0.04 0.95 0.92 1s6nA8 CYS 14 H 0.05 0.50 0.26 -0.55 8.50 8.76 1s6nA8 CYS 14 HA 0.03 0.04 0.30 -0.75 4.58 4.20 1s6nA8 CYS 14 HB2 0.03 -0.11 0.12 -0.04 2.97 2.96 1s6nA8 CYS 14 HB3 0.03 0.11 -0.29 -0.04 2.97 2.78 1s6nA8 SER 15 H 0.04 0.03 0.07 -0.55 8.46 8.06 1s6nA8 SER 15 HA 0.09 0.20 0.08 -0.75 4.49 4.10 1s6nA8 SER 15 HB2 0.21 -0.06 -0.14 -0.04 3.95 3.92 1s6nA8 SER 15 HB3 0.35 0.02 -0.09 -0.04 3.93 4.17 1s6nA8 LYS 16 H 0.04 0.10 0.07 -0.55 8.42 8.08 1s6nA8 LYS 16 HA -0.00 0.04 0.39 -0.75 4.32 4.00 1s6nA8 LYS 16 HB2 -0.01 -0.05 -0.11 -0.04 1.87 1.66 1s6nA8 LYS 16 HB3 -0.04 0.15 0.02 -0.04 1.79 1.87 1s6nA8 LYS 16 HG2 -0.04 0.03 -0.18 -0.04 1.46 1.23 1s6nA8 LYS 16 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1s6nA8 LYS 16 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 1s6nA8 LYS 16 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1s6nA8 LYS 16 HE2 -0.06 0.07 -0.03 -0.04 2.99 2.93 1s6nA8 LYS 16 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 1s6nA8 ALA 17 H -0.24 0.68 0.30 -0.55 8.40 8.60 1s6nA8 ALA 17 HA -0.18 0.12 0.34 -0.75 4.34 3.86 1s6nA8 ALA 17 HB3 -0.34 0.02 0.01 -0.04 1.41 1.06 1s6nA8 PHE 18 H -0.03 0.51 0.20 -0.55 8.34 8.47 1s6nA8 PHE 18 HA -0.21 0.21 0.88 -0.75 4.62 4.75 1s6nA8 PHE 18 HB2 -0.14 -0.03 -0.17 -0.04 3.15 2.77 1s6nA8 PHE 18 HB3 -0.12 -0.02 -0.15 -0.04 3.06 2.73 1s6nA8 PHE 18 HD2 -0.13 -0.05 -0.30 -0.04 7.28 6.76 1s6nA8 PHE 18 HE2 0.05 0.00 -0.15 -0.04 7.38 7.24 1s6nA8 PHE 18 HZ 0.12 -0.01 -0.10 -0.04 7.32 7.29 1s6nA8 LYS 19 H 0.16 0.67 0.34 -0.55 8.42 9.04 1s6nA8 LYS 19 HA 0.10 0.07 0.54 -0.75 4.32 4.27 1s6nA8 LYS 19 HB2 0.05 0.06 0.04 -0.04 1.87 1.97 1s6nA8 LYS 19 HB3 0.05 -0.00 0.02 -0.04 1.79 1.82 1s6nA8 LYS 19 HG2 0.09 0.14 -0.30 -0.04 1.46 1.35 1s6nA8 LYS 19 HG3 0.09 -0.05 0.07 -0.04 1.46 1.53 1s6nA8 LYS 19 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.66 1s6nA8 LYS 19 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 1s6nA8 LYS 19 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1s6nA8 LYS 19 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 1s6nA8 PHE 20 H 0.22 0.14 0.11 -0.55 8.34 8.26 1s6nA8 PHE 20 HA 0.03 0.07 0.67 -0.75 4.62 4.63 1s6nA8 PHE 20 HB2 0.03 -0.02 0.09 -0.04 3.15 3.22 1s6nA8 PHE 20 HB3 0.04 0.04 -0.10 -0.04 3.06 2.99 1s6nA8 PHE 20 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.10 1s6nA8 PHE 20 HE2 -0.03 0.06 -0.13 -0.04 7.38 7.24 1s6nA8 PHE 20 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.10 1s6nA8 LEU 21 H 0.27 0.58 0.34 -0.55 8.37 9.01 1s6nA8 LEU 21 HA 0.13 0.16 0.75 -0.75 4.35 4.63 1s6nA8 LEU 21 HB2 0.08 -0.03 -0.31 -0.04 1.64 1.34 1s6nA8 LEU 21 HB3 0.07 -0.04 -0.14 -0.04 1.64 1.50 1s6nA8 LEU 21 HG 0.06 0.06 -0.03 -0.04 1.64 1.70 1s6nA8 LEU 21 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 1s6nA8 LEU 21 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1s6nA8 GLY 22 H 0.17 0.49 0.25 -0.55 8.43 8.79 1s6nA8 GLY 22 HA2 0.07 0.15 0.79 -0.51 4.01 4.51 1s6nA8 GLY 22 HA3 0.07 -0.02 0.33 -0.51 4.01 3.87 1s6nA8 THR 23 H 0.03 0.16 0.14 -0.55 8.28 8.06 1s6nA8 THR 23 HA -0.29 0.04 0.44 -0.75 4.39 3.83 1s6nA8 THR 23 HB -0.16 0.09 0.03 -0.04 4.32 4.25 1s6nA8 THR 23 HG23 0.04 0.00 0.06 -0.04 1.22 1.28 1s6nA8 PRO 24 HA -0.14 0.26 0.38 -0.51 4.44 4.43 1s6nA8 PRO 24 HB2 -0.45 -0.03 -0.19 -0.04 2.28 1.57 1s6nA8 PRO 24 HB3 -0.19 0.00 -0.07 -0.04 2.02 1.72 1s6nA8 PRO 24 HG2 -0.19 0.10 0.03 -0.04 2.03 1.93 1s6nA8 PRO 24 HG3 -0.18 0.00 -0.05 -0.04 2.03 1.76 1s6nA8 PRO 24 HD2 -1.41 0.05 0.23 -0.04 3.68 2.50 1s6nA8 PRO 24 HD3 -0.23 0.12 0.18 -0.04 3.65 3.67 1s6nA8 ALA 25 H -0.25 0.63 0.30 -0.55 8.40 8.53 1s6nA8 ALA 25 HA -0.07 0.06 0.67 -0.75 4.34 4.25 1s6nA8 ALA 25 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1s6nA8 ASP 26 H -1.67 0.14 0.13 -0.55 8.40 6.45 1s6nA8 ASP 26 HA -0.59 0.27 0.81 -0.75 4.63 4.36 1s6nA8 ASP 26 HB2 -1.27 0.05 0.02 -0.04 2.71 1.46 1s6nA8 ASP 26 HB3 -0.39 -0.01 0.09 -0.04 2.70 2.35 1s6nA8 THR 27 H -0.19 0.79 0.39 -0.55 8.28 8.72 1s6nA8 THR 27 HA -0.03 0.15 0.44 -0.75 4.39 4.20 1s6nA8 THR 27 HB -0.03 0.05 0.14 -0.04 4.32 4.44 1s6nA8 THR 27 HG23 -0.12 0.04 -0.02 -0.04 1.22 1.08 1s6nA8 GLY 28 H -0.03 0.04 -0.46 -0.55 8.43 7.44 1s6nA8 GLY 28 HA2 0.07 0.03 0.27 -0.51 4.01 3.87 1s6nA8 GLY 28 HA3 0.05 0.17 0.51 -0.51 4.01 4.24 1s6nA8 HIS 29 H 0.22 -0.03 -0.78 -0.55 8.41 7.28 1s6nA8 HIS 29 HA 0.05 0.21 0.64 -0.75 4.63 4.77 1s6nA8 HIS 29 HB2 -0.02 -0.08 -0.02 -0.04 3.26 3.11 1s6nA8 HIS 29 HB3 0.01 0.04 0.09 -0.04 3.20 3.29 1s6nA8 HIS 29 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1s6nA8 HIS 29 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1s6nA8 GLY 30 H 0.04 -0.10 -0.19 -0.55 8.43 7.63 1s6nA8 GLY 30 HA2 -0.17 0.01 0.18 -0.51 4.01 3.52 1s6nA8 GLY 30 HA3 0.11 0.21 0.54 -0.51 4.01 4.36 1s6nA8 THR 31 H -0.05 -0.09 -0.10 -0.55 8.28 7.50 1s6nA8 THR 31 HA -0.13 0.29 0.91 -0.75 4.39 4.70 1s6nA8 THR 31 HB -0.10 0.09 -0.03 -0.04 4.32 4.24 1s6nA8 THR 31 HG23 -0.04 0.02 -0.19 -0.04 1.22 0.97 1s6nA8 VAL 32 H -0.19 0.80 0.31 -0.55 8.24 8.61 1s6nA8 VAL 32 HA -0.41 0.19 0.89 -0.75 4.13 4.05 1s6nA8 VAL 32 HB -0.38 0.02 -0.24 -0.04 2.12 1.48 1s6nA8 VAL 32 HG13 -0.86 -0.01 -0.35 -0.04 0.97 -0.29 1s6nA8 VAL 32 HG23 -0.21 -0.01 -0.07 -0.04 0.95 0.62 1s6nA8 VAL 33 H -0.24 0.65 0.30 -0.55 8.24 8.41 1s6nA8 VAL 33 HA -0.12 0.27 0.95 -0.75 4.13 4.48 1s6nA8 VAL 33 HB -0.08 0.00 -0.02 -0.04 2.12 1.99 1s6nA8 VAL 33 HG13 -0.09 -0.02 -0.06 -0.04 0.97 0.76 1s6nA8 VAL 33 HG23 -0.10 -0.00 0.08 -0.04 0.95 0.88 1s6nA8 LEU 34 H -0.09 0.79 0.40 -0.55 8.37 8.93 1s6nA8 LEU 34 HA -0.02 0.20 0.41 -0.75 4.35 4.19 1s6nA8 LEU 34 HB2 0.16 0.12 0.08 -0.04 1.64 1.95 1s6nA8 LEU 34 HB3 -0.06 -0.07 -0.19 -0.04 1.64 1.29 1s6nA8 LEU 34 HG 0.04 -0.02 -0.13 -0.04 1.64 1.49 1s6nA8 LEU 34 HD13 -0.10 0.03 -0.13 -0.04 0.93 0.69 1s6nA8 LEU 34 HD23 -0.26 -0.01 -0.29 -0.04 0.89 0.29 1s6nA8 GLU 35 H 0.08 0.75 0.30 -0.55 8.60 9.19 1s6nA8 GLU 35 HA -0.06 0.30 1.06 -0.75 4.29 4.84 1s6nA8 GLU 35 HB2 -0.00 -0.01 -0.15 -0.04 2.09 1.89 1s6nA8 GLU 35 HB3 0.04 -0.09 0.08 -0.04 1.99 1.97 1s6nA8 GLU 35 HG2 0.03 -0.09 -0.42 -0.04 2.34 1.81 1s6nA8 GLU 35 HG3 0.00 0.16 -0.42 -0.04 2.34 2.04 1s6nA8 LEU 36 H -0.06 0.59 0.27 -0.55 8.37 8.62 1s6nA8 LEU 36 HA -0.06 0.05 0.90 -0.75 4.35 4.48 1s6nA8 LEU 36 HB2 -0.03 0.03 -0.04 -0.04 1.64 1.56 1s6nA8 LEU 36 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 1s6nA8 LEU 36 HG -0.98 -0.03 -0.24 -0.04 1.64 0.34 1s6nA8 LEU 36 HD13 -0.53 0.00 -0.21 -0.04 0.93 0.14 1s6nA8 LEU 36 HD23 -0.57 -0.01 -0.27 -0.04 0.89 -0.00 1s6nA8 GLN 37 H 0.11 0.80 0.35 -0.55 8.47 9.18 1s6nA8 GLN 37 HA 0.08 0.26 0.96 -0.75 4.36 4.91 1s6nA8 GLN 37 HB2 0.03 0.10 -0.00 -0.04 2.15 2.24 1s6nA8 GLN 37 HB3 0.04 -0.09 -0.05 -0.04 2.02 1.88 1s6nA8 GLN 37 HG2 0.06 0.07 -0.02 -0.04 2.40 2.47 1s6nA8 GLN 37 HG3 0.03 -0.01 -0.20 -0.04 2.39 2.17 1s6nA8 GLN 37 HE21 0.02 0.06 -0.12 -0.04 6.97 6.89 1s6nA8 GLN 37 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.57 1s6nA8 TYR 38 H 0.06 0.78 0.15 -0.55 8.29 8.73 1s6nA8 TYR 38 HA -0.52 0.14 0.77 -0.75 4.56 4.19 1s6nA8 TYR 38 HB2 -0.42 -0.03 0.09 -0.04 3.06 2.66 1s6nA8 TYR 38 HB3 -0.23 -0.12 0.15 -0.04 2.98 2.74 1s6nA8 TYR 38 HD2 -0.75 -0.03 -0.09 -0.04 7.15 6.25 1s6nA8 TYR 38 HE2 -0.24 -0.02 -0.08 -0.04 6.85 6.47 1s6nA8 THR 39 H -0.31 0.26 -0.12 -0.55 8.28 7.57 1s6nA8 THR 39 HA -0.03 0.07 0.08 -0.75 4.39 3.76 1s6nA8 THR 39 HB -0.05 -0.03 0.05 -0.04 4.32 4.26 1s6nA8 THR 39 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 1s6nA8 GLY 40 H -0.03 0.33 -0.47 -0.55 8.43 7.71 1s6nA8 GLY 40 HA2 -0.01 0.12 0.77 -0.51 4.01 4.38 1s6nA8 GLY 40 HA3 -0.04 -0.05 0.25 -0.51 4.01 3.66 1s6nA8 THR 41 H 0.02 0.10 0.15 -0.55 8.28 8.01 1s6nA8 THR 41 HA 0.01 0.18 0.56 -0.75 4.39 4.39 1s6nA8 THR 41 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 1s6nA8 THR 41 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 1s6nA8 ASP 42 H 0.08 0.05 -0.10 -0.55 8.40 7.88 1s6nA8 ASP 42 HA 0.02 0.11 0.82 -0.75 4.63 4.82 1s6nA8 ASP 42 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1s6nA8 ASP 42 HB3 0.01 0.01 -0.16 -0.04 2.70 2.53 1s6nA8 GLY 43 H 0.02 0.07 0.11 -0.55 8.43 8.08 1s6nA8 GLY 43 HA2 0.02 -0.00 0.11 -0.51 4.01 3.62 1s6nA8 GLY 43 HA3 0.08 0.22 0.58 -0.51 4.01 4.38 1s6nA8 PRO 44 HA -0.27 0.21 0.39 -0.51 4.44 4.26 1s6nA8 PRO 44 HB2 -0.18 -0.00 0.07 -0.04 2.28 2.12 1s6nA8 PRO 44 HB3 -0.32 0.11 -0.16 -0.04 2.02 1.61 1s6nA8 PRO 44 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1s6nA8 PRO 44 HG3 -0.07 -0.16 -0.14 -0.04 2.03 1.62 1s6nA8 PRO 44 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 1s6nA8 PRO 44 HD3 -0.03 0.01 0.03 -0.04 3.65 3.62 1s6nA8 CYS 45 H -0.27 0.48 0.37 -0.55 8.50 8.53 1s6nA8 CYS 45 HA -0.11 0.04 0.60 -0.75 4.58 4.36 1s6nA8 CYS 45 HB2 -0.03 -0.01 -0.82 -0.04 2.97 2.07 1s6nA8 CYS 45 HB3 0.03 0.16 -0.46 -0.04 2.97 2.66 1s6nA8 LYS 46 H 0.08 0.64 0.16 -0.55 8.42 8.75 1s6nA8 LYS 46 HA 0.15 0.06 0.74 -0.75 4.32 4.52 1s6nA8 LYS 46 HB2 0.12 0.17 -0.05 -0.04 1.87 2.06 1s6nA8 LYS 46 HB3 0.06 -0.22 -0.11 -0.04 1.79 1.48 1s6nA8 LYS 46 HG2 0.06 -0.00 -0.02 -0.04 1.46 1.46 1s6nA8 LYS 46 HG3 0.09 0.13 0.07 -0.04 1.46 1.71 1s6nA8 LYS 46 HD2 0.01 -0.19 -0.01 -0.04 1.69 1.46 1s6nA8 LYS 46 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1s6nA8 LYS 46 HE2 0.02 -0.09 0.09 -0.04 2.99 2.97 1s6nA8 LYS 46 HE3 -0.03 -0.19 0.03 -0.04 2.99 2.77 1s6nA8 VAL 47 H 0.09 0.04 0.03 -0.55 8.24 7.85 1s6nA8 VAL 47 HA 0.06 0.19 0.21 -0.75 4.13 3.84 1s6nA8 VAL 47 HB 0.13 0.02 0.02 -0.04 2.12 2.25 1s6nA8 VAL 47 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.80 1s6nA8 VAL 47 HG23 -0.12 -0.02 -0.27 -0.04 0.95 0.50 1s6nA8 PRO 48 HA -0.01 0.16 0.44 -0.51 4.44 4.52 1s6nA8 PRO 48 HB2 -0.01 0.16 0.03 -0.04 2.28 2.42 1s6nA8 PRO 48 HB3 0.00 0.05 -0.04 -0.04 2.02 2.00 1s6nA8 PRO 48 HG2 -0.03 -0.09 -0.00 -0.04 2.03 1.87 1s6nA8 PRO 48 HG3 0.01 -0.03 -0.20 -0.04 2.03 1.76 1s6nA8 PRO 48 HD2 0.00 0.00 -0.12 -0.04 3.68 3.52 1s6nA8 PRO 48 HD3 0.03 0.31 -0.00 -0.04 3.65 3.95 1s6nA8 ILE 49 H -0.04 0.53 0.21 -0.55 8.25 8.40 1s6nA8 ILE 49 HA -0.05 0.28 0.80 -0.75 4.18 4.46 1s6nA8 ILE 49 HB -0.18 -0.04 -0.11 -0.04 1.89 1.53 1s6nA8 ILE 49 HG12 -0.06 0.02 -0.13 -0.04 1.49 1.28 1s6nA8 ILE 49 HG13 -0.06 0.11 0.02 -0.04 1.21 1.23 1s6nA8 ILE 49 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.70 1s6nA8 ILE 49 HD13 -0.18 -0.03 -0.15 -0.04 0.88 0.49 1s6nA8 SER 50 H -0.00 0.62 0.30 -0.55 8.46 8.84 1s6nA8 SER 50 HA 0.00 0.20 0.77 -0.75 4.49 4.71 1s6nA8 SER 50 HB2 0.01 0.10 -0.26 -0.04 3.95 3.75 1s6nA8 SER 50 HB3 0.02 -0.06 -0.02 -0.04 3.93 3.83 1s6nA8 SER 51 H 0.02 0.22 0.04 -0.55 8.46 8.19 1s6nA8 SER 51 HA 0.03 0.16 0.83 -0.75 4.49 4.76 1s6nA8 SER 51 HB2 -0.01 0.04 -0.25 -0.04 3.95 3.68 1s6nA8 SER 51 HB3 0.01 0.01 -0.09 -0.04 3.93 3.81 1s6nA8 VAL 52 H 0.09 0.70 0.35 -0.55 8.24 8.82 1s6nA8 VAL 52 HA 0.07 0.13 0.90 -0.75 4.13 4.48 1s6nA8 VAL 52 HB 0.08 -0.18 0.07 -0.04 2.12 2.06 1s6nA8 VAL 52 HG13 0.05 0.01 -0.23 -0.04 0.97 0.75 1s6nA8 VAL 52 HG23 0.11 -0.03 -0.21 -0.04 0.95 0.77 1s6nA8 ALA 53 H 0.11 0.20 0.19 -0.55 8.40 8.35 1s6nA8 ALA 53 HA 0.19 0.24 0.59 -0.75 4.34 4.62 1s6nA8 ALA 53 HB3 0.10 0.05 0.07 -0.04 1.41 1.58 1s6nA8 SER 54 H 0.13 -0.04 0.00 -0.55 8.46 8.00 1s6nA8 SER 54 HA -0.06 0.18 0.40 -0.75 4.49 4.27 1s6nA8 SER 54 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 1s6nA8 SER 54 HB3 -0.03 0.05 0.19 -0.04 3.93 4.09 1s6nA8 LEU 55 H 0.02 0.14 -0.11 -0.55 8.37 7.88 1s6nA8 LEU 55 HA 0.01 0.04 0.18 -0.75 4.35 3.83 1s6nA8 LEU 55 HB2 -0.52 -0.01 -0.30 -0.04 1.64 0.76 1s6nA8 LEU 55 HB3 -0.16 0.11 0.07 -0.04 1.64 1.62 1s6nA8 LEU 55 HG 0.04 -0.03 -0.08 -0.04 1.64 1.53 1s6nA8 LEU 55 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.73 1s6nA8 LEU 55 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1s6nA8 ASN 56 H -0.01 -0.09 -0.75 -0.55 8.53 7.14 1s6nA8 ASN 56 HA -0.01 0.14 0.37 -0.75 4.76 4.51 1s6nA8 ASN 56 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 1s6nA8 ASN 56 HB3 -0.00 0.11 0.01 -0.04 2.79 2.86 1s6nA8 ASN 56 HD21 0.03 0.07 0.07 -0.04 7.03 7.15 1s6nA8 ASN 56 HD22 0.04 -0.00 0.06 -0.04 7.74 7.79 1s6nA8 ASP 57 H 0.01 0.70 -0.22 -0.55 8.40 8.34 1s6nA8 ASP 57 HA 0.03 0.02 -0.09 -0.75 4.63 3.83 1s6nA8 ASP 57 HB2 0.03 0.02 -0.07 -0.04 2.71 2.65 1s6nA8 ASP 57 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 1s6nA8 LEU 58 H 0.01 0.05 -0.66 -0.55 8.37 7.23 1s6nA8 LEU 58 HA 0.01 0.07 0.48 -0.75 4.35 4.16 1s6nA8 LEU 58 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1s6nA8 LEU 58 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1s6nA8 LEU 58 HG 0.01 -0.11 -0.15 -0.04 1.64 1.35 1s6nA8 LEU 58 HD13 0.01 0.04 -0.17 -0.04 0.93 0.78 1s6nA8 LEU 58 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1s6nA8 THR 59 H 0.02 0.25 -0.44 -0.55 8.28 7.56 1s6nA8 THR 59 HA 0.03 0.13 0.30 -0.75 4.39 4.09 1s6nA8 THR 59 HB 0.03 -0.09 0.04 -0.04 4.32 4.25 1s6nA8 THR 59 HG23 0.03 0.01 -0.10 -0.04 1.22 1.11 1s6nA8 PRO 60 HA 0.03 -0.11 0.37 -0.51 4.44 4.23 1s6nA8 PRO 60 HB2 0.02 0.28 0.07 -0.04 2.28 2.61 1s6nA8 PRO 60 HB3 0.02 -0.11 0.10 -0.04 2.02 1.99 1s6nA8 PRO 60 HG2 0.03 0.05 0.16 -0.04 2.03 2.23 1s6nA8 PRO 60 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1s6nA8 PRO 60 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 1s6nA8 PRO 60 HD3 0.02 0.14 0.07 -0.04 3.65 3.84 1s6nA8 VAL 61 H 0.04 0.01 0.47 -0.55 8.24 8.21 1s6nA8 VAL 61 HA 0.04 0.08 0.59 -0.75 4.13 4.09 1s6nA8 VAL 61 HB 0.05 -0.13 0.22 -0.04 2.12 2.23 1s6nA8 VAL 61 HG13 0.05 -0.00 0.06 -0.04 0.97 1.03 1s6nA8 VAL 61 HG23 0.05 -0.02 0.16 -0.04 0.95 1.11 1s6nA8 GLY 62 H 0.03 0.37 0.17 -0.55 8.43 8.46 1s6nA8 GLY 62 HA2 0.02 0.09 0.64 -0.51 4.01 4.25 1s6nA8 GLY 62 HA3 0.01 0.05 0.49 -0.51 4.01 4.04 1s6nA8 ARG 63 H -0.00 0.46 0.32 -0.55 8.46 8.68 1s6nA8 ARG 63 HA 0.01 0.16 0.71 -0.75 4.34 4.47 1s6nA8 ARG 63 HB2 0.01 -0.12 0.17 -0.04 1.90 1.92 1s6nA8 ARG 63 HB3 0.02 0.32 -0.05 -0.04 1.80 2.04 1s6nA8 ARG 63 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 1s6nA8 ARG 63 HG3 -0.01 -0.16 -0.38 -0.04 1.67 1.08 1s6nA8 ARG 63 HD2 0.00 -0.07 -0.12 -0.04 3.22 2.99 1s6nA8 ARG 63 HD3 0.00 0.22 -0.08 -0.04 3.22 3.32 1s6nA8 LEU 64 H -0.00 0.21 0.18 -0.55 8.37 8.20 1s6nA8 LEU 64 HA -0.03 0.03 0.85 -0.75 4.35 4.44 1s6nA8 LEU 64 HB2 -0.00 -0.04 0.11 -0.04 1.64 1.67 1s6nA8 LEU 64 HB3 -0.03 0.12 0.05 -0.04 1.64 1.74 1s6nA8 LEU 64 HG -0.03 -0.03 -0.11 -0.04 1.64 1.43 1s6nA8 LEU 64 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.91 1s6nA8 LEU 64 HD23 -0.02 0.04 0.02 -0.04 0.89 0.88 1s6nA8 VAL 65 H -0.04 0.45 0.26 -0.55 8.24 8.36 1s6nA8 VAL 65 HA -0.02 0.17 0.61 -0.75 4.13 4.13 1s6nA8 VAL 65 HB -0.05 -0.04 -0.21 -0.04 2.12 1.78 1s6nA8 VAL 65 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1s6nA8 VAL 65 HG23 -0.04 -0.01 -0.40 -0.04 0.95 0.46 1s6nA8 THR 66 H -0.05 0.37 0.26 -0.55 8.28 8.31 1s6nA8 THR 66 HA -0.04 0.04 0.36 -0.75 4.39 3.99 1s6nA8 THR 66 HB -0.06 0.03 0.28 -0.04 4.32 4.54 1s6nA8 THR 66 HG23 -0.05 0.04 -0.01 -0.04 1.22 1.16 1s6nA8 VAL 67 H -0.05 0.22 -0.04 -0.55 8.24 7.82 1s6nA8 VAL 67 HA -0.04 0.11 0.38 -0.75 4.13 3.82 1s6nA8 VAL 67 HB -0.10 -0.01 -0.00 -0.04 2.12 1.96 1s6nA8 VAL 67 HG13 -0.20 0.05 0.12 -0.04 0.97 0.90 1s6nA8 VAL 67 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1s6nA8 ASN 68 H 0.00 0.10 0.08 -0.55 8.53 8.17 1s6nA8 ASN 68 HA 0.03 0.11 0.61 -0.75 4.76 4.75 1s6nA8 ASN 68 HB2 0.09 -0.06 0.12 -0.04 2.88 2.99 1s6nA8 ASN 68 HB3 0.16 0.19 -0.11 -0.04 2.79 2.99 1s6nA8 ASN 68 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 1s6nA8 ASN 68 HD22 0.03 -0.11 0.08 -0.04 7.74 7.70 1s6nA8 PRO 69 HA 0.03 0.06 -0.02 -0.51 4.44 4.00 1s6nA8 PRO 69 HB2 0.04 0.13 0.16 -0.04 2.28 2.58 1s6nA8 PRO 69 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 1s6nA8 PRO 69 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1s6nA8 PRO 69 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1s6nA8 PRO 69 HD2 0.07 0.07 0.04 -0.04 3.68 3.82 1s6nA8 PRO 69 HD3 0.03 0.08 0.21 -0.04 3.65 3.93 1s6nA8 PHE 70 H 0.03 0.62 0.38 -0.55 8.34 8.83 1s6nA8 PHE 70 HA 0.02 0.04 0.57 -0.75 4.62 4.50 1s6nA8 PHE 70 HB2 0.12 0.02 -0.11 -0.04 3.15 3.14 1s6nA8 PHE 70 HB3 0.06 0.19 -0.21 -0.04 3.06 3.07 1s6nA8 PHE 70 HD2 0.10 0.03 -0.24 -0.04 7.28 7.13 1s6nA8 PHE 70 HE2 0.05 0.01 0.03 -0.04 7.38 7.43 1s6nA8 PHE 70 HZ 0.03 -0.03 0.03 -0.04 7.32 7.31 1s6nA8 VAL 71 H 0.06 0.77 0.30 -0.55 8.24 8.81 1s6nA8 VAL 71 HA -0.11 0.06 0.81 -0.75 4.13 4.13 1s6nA8 VAL 71 HB 0.03 0.12 0.33 -0.04 2.12 2.56 1s6nA8 VAL 71 HG13 -0.10 -0.02 -0.02 -0.04 0.97 0.78 1s6nA8 VAL 71 HG23 0.18 -0.01 0.02 -0.04 0.95 1.10 1s6nA8 SER 72 H -0.16 0.32 0.07 -0.55 8.46 8.15 1s6nA8 SER 72 HA 0.12 0.11 0.33 -0.75 4.49 4.29 1s6nA8 SER 72 HB2 0.20 0.07 0.04 -0.04 3.95 4.22 1s6nA8 SER 72 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1s6nA8 VAL 73 H -0.12 0.18 -0.45 -0.55 8.24 7.30 1s6nA8 VAL 73 HA -0.04 0.13 0.77 -0.75 4.13 4.24 1s6nA8 VAL 73 HB -0.10 -0.20 -0.13 -0.04 2.12 1.65 1s6nA8 VAL 73 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 1s6nA8 VAL 73 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 1s6nA8 ALA 74 H -0.06 0.18 0.12 -0.55 8.40 8.10 1s6nA8 ALA 74 HA -0.10 0.12 0.25 -0.75 4.34 3.85 1s6nA8 ALA 74 HB3 -0.04 0.08 0.15 -0.04 1.41 1.56 1s6nA8 THR 75 H -0.11 0.01 -0.25 -0.55 8.28 7.38 1s6nA8 THR 75 HA -0.12 0.13 0.32 -0.75 4.39 3.96 1s6nA8 THR 75 HB -0.11 0.03 -0.06 -0.04 4.32 4.14 1s6nA8 THR 75 HG23 -0.07 0.01 0.06 -0.04 1.22 1.18 1s6nA8 ALA 76 H -0.41 0.26 -0.91 -0.55 8.40 6.80 1s6nA8 ALA 76 HA -0.32 0.02 0.27 -0.75 4.34 3.55 1s6nA8 ALA 76 HB3 -0.87 0.03 0.03 -0.04 1.41 0.57 1s6nA8 ASN 77 H -0.28 0.18 -0.92 -0.55 8.53 6.96 1s6nA8 ASN 77 HA -0.03 0.19 0.20 -0.75 4.76 4.37 1s6nA8 ASN 77 HB2 -0.07 -0.07 0.04 -0.04 2.88 2.74 1s6nA8 ASN 77 HB3 -0.01 0.05 0.14 -0.04 2.79 2.93 1s6nA8 ASN 77 HD21 0.01 0.62 0.31 -0.04 7.03 7.93 1s6nA8 ASN 77 HD22 -0.12 0.46 0.18 -0.04 7.74 8.21 1s6nA8 ALA 78 H -0.12 0.57 -0.01 -0.55 8.40 8.30 1s6nA8 ALA 78 HA -0.03 0.08 0.45 -0.75 4.34 4.09 1s6nA8 ALA 78 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1s6nA8 LYS 79 H -0.00 0.17 0.12 -0.55 8.42 8.15 1s6nA8 LYS 79 HA 0.03 0.13 0.85 -0.75 4.32 4.58 1s6nA8 LYS 79 HB2 0.01 0.03 0.06 -0.04 1.87 1.94 1s6nA8 LYS 79 HB3 0.01 -0.02 0.22 -0.04 1.79 1.95 1s6nA8 LYS 79 HG2 0.02 0.01 -0.16 -0.04 1.46 1.29 1s6nA8 LYS 79 HG3 0.02 0.01 -0.05 -0.04 1.46 1.40 1s6nA8 LYS 79 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1s6nA8 LYS 79 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1s6nA8 LYS 79 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1s6nA8 LYS 79 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1s6nA8 VAL 80 H 0.04 0.79 0.24 -0.55 8.24 8.76 1s6nA8 VAL 80 HA -0.00 0.08 0.89 -0.75 4.13 4.34 1s6nA8 VAL 80 HB -0.00 -0.04 -0.29 -0.04 2.12 1.75 1s6nA8 VAL 80 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 1s6nA8 VAL 80 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.75 1s6nA8 LEU 81 H -0.01 0.16 0.17 -0.55 8.37 8.13 1s6nA8 LEU 81 HA -0.04 0.11 0.63 -0.75 4.35 4.30 1s6nA8 LEU 81 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.64 1s6nA8 LEU 81 HB3 -0.03 -0.00 0.12 -0.04 1.64 1.69 1s6nA8 LEU 81 HG -0.03 -0.01 -0.06 -0.04 1.64 1.51 1s6nA8 LEU 81 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 1s6nA8 LEU 81 HD23 -0.03 0.02 -0.21 -0.04 0.89 0.62 1s6nA8 ILE 82 H -0.07 0.84 0.48 -0.55 8.25 8.95 1s6nA8 ILE 82 HA -0.06 0.07 0.78 -0.75 4.18 4.21 1s6nA8 ILE 82 HB -0.10 0.09 0.11 -0.04 1.89 1.94 1s6nA8 ILE 82 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.30 1s6nA8 ILE 82 HG13 -0.04 0.04 -0.54 -0.04 1.21 0.62 1s6nA8 ILE 82 HG23 -0.09 -0.03 -0.15 -0.04 0.93 0.62 1s6nA8 ILE 82 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 1s6nA8 GLU 83 H -0.07 0.11 0.24 -0.55 8.60 8.33 1s6nA8 GLU 83 HA -0.10 0.41 1.01 -0.75 4.29 4.85 1s6nA8 GLU 83 HB2 -0.07 -0.08 0.09 -0.04 2.09 1.99 1s6nA8 GLU 83 HB3 -0.08 0.05 -0.12 -0.04 1.99 1.80 1s6nA8 GLU 83 HG2 -0.10 0.05 -0.16 -0.04 2.34 2.08 1s6nA8 GLU 83 HG3 -0.08 -0.01 -0.13 -0.04 2.34 2.08 1s6nA8 LEU 84 H -0.11 0.67 0.33 -0.55 8.37 8.71 1s6nA8 LEU 84 HA -0.06 -0.02 0.79 -0.75 4.35 4.31 1s6nA8 LEU 84 HB2 -0.09 0.01 0.00 -0.04 1.64 1.52 1s6nA8 LEU 84 HB3 -0.07 0.05 -0.09 -0.04 1.64 1.49 1s6nA8 LEU 84 HG -0.04 0.13 0.07 -0.04 1.64 1.76 1s6nA8 LEU 84 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 1s6nA8 LEU 84 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.55 1s6nA8 GLU 85 H -0.05 0.82 0.18 -0.55 8.60 9.01 1s6nA8 GLU 85 HA -0.08 0.17 0.89 -0.75 4.29 4.51 1s6nA8 GLU 85 HB2 -0.03 -0.06 -0.18 -0.04 2.09 1.78 1s6nA8 GLU 85 HB3 -0.02 -0.09 0.12 -0.04 1.99 1.96 1s6nA8 GLU 85 HG2 -0.01 0.07 -0.28 -0.04 2.34 2.08 1s6nA8 GLU 85 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.15 1s6nA8 PRO 86 HA -0.02 0.12 0.73 -0.51 4.44 4.76 1s6nA8 PRO 86 HB2 -0.06 0.17 -0.00 -0.04 2.28 2.35 1s6nA8 PRO 86 HB3 -0.05 -0.07 -0.00 -0.04 2.02 1.85 1s6nA8 PRO 86 HG2 -0.18 0.09 -0.06 -0.04 2.03 1.83 1s6nA8 PRO 86 HG3 -0.17 -0.05 -0.13 -0.04 2.03 1.64 1s6nA8 PRO 86 HD2 -0.16 0.24 0.27 -0.04 3.68 3.98 1s6nA8 PRO 86 HD3 -0.13 0.03 -0.29 -0.04 3.65 3.22 1s6nA8 PRO 87 HA 0.08 0.02 0.42 -0.51 4.44 4.45 1s6nA8 PRO 87 HB2 0.07 0.07 0.01 -0.04 2.28 2.39 1s6nA8 PRO 87 HB3 0.09 -0.02 0.12 -0.04 2.02 2.17 1s6nA8 PRO 87 HG2 0.05 0.00 -0.02 -0.04 2.03 2.02 1s6nA8 PRO 87 HG3 0.05 0.09 -0.00 -0.04 2.03 2.13 1s6nA8 PRO 87 HD2 0.03 0.02 0.06 -0.04 3.68 3.74 1s6nA8 PRO 87 HD3 0.02 0.18 -0.00 -0.04 3.65 3.80 1s6nA8 PHE 88 H 0.30 0.04 0.14 -0.55 8.34 8.27 1s6nA8 PHE 88 HA 0.06 0.09 0.45 -0.75 4.62 4.46 1s6nA8 PHE 88 HB2 0.03 -0.02 0.13 -0.04 3.15 3.25 1s6nA8 PHE 88 HB3 0.04 0.02 0.07 -0.04 3.06 3.16 1s6nA8 PHE 88 HD2 0.04 0.05 0.04 -0.04 7.28 7.36 1s6nA8 PHE 88 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.29 1s6nA8 PHE 88 HZ 0.02 0.00 -0.11 -0.04 7.32 7.19 1s6nA8 GLY 89 H 0.25 0.42 0.22 -0.55 8.43 8.77 1s6nA8 GLY 89 HA2 0.15 -0.02 0.39 -0.51 4.01 4.02 1s6nA8 GLY 89 HA3 0.13 0.12 0.76 -0.51 4.01 4.51 1s6nA8 ASP 90 H 0.10 0.40 0.08 -0.55 8.40 8.43 1s6nA8 ASP 90 HA 0.03 0.07 0.98 -0.75 4.63 4.96 1s6nA8 ASP 90 HB2 0.19 0.05 0.16 -0.04 2.71 3.07 1s6nA8 ASP 90 HB3 0.25 0.07 0.09 -0.04 2.70 3.07 1s6nA8 SER 91 H -0.49 0.54 0.32 -0.55 8.46 8.28 1s6nA8 SER 91 HA -0.07 0.19 0.75 -0.75 4.49 4.61 1s6nA8 SER 91 HB2 -0.06 -0.14 -0.16 -0.04 3.95 3.54 1s6nA8 SER 91 HB3 -0.09 -0.02 -0.11 -0.04 3.93 3.67 1s6nA8 TYR 92 H 0.08 0.80 0.33 -0.55 8.29 8.95 1s6nA8 TYR 92 HA 0.09 0.22 1.01 -0.75 4.56 5.13 1s6nA8 TYR 92 HB2 0.05 -0.25 -0.00 -0.04 3.06 2.82 1s6nA8 TYR 92 HB3 0.07 0.08 -0.03 -0.04 2.98 3.05 1s6nA8 TYR 92 HD2 0.09 -0.04 -0.29 -0.04 7.15 6.86 1s6nA8 TYR 92 HE2 0.12 0.09 -0.13 -0.04 6.85 6.90 1s6nA8 ILE 93 H 0.17 0.81 0.32 -0.55 8.25 9.00 1s6nA8 ILE 93 HA 0.07 0.30 0.92 -0.75 4.18 4.71 1s6nA8 ILE 93 HB 0.14 -0.04 0.15 -0.04 1.89 2.10 1s6nA8 ILE 93 HG12 0.02 -0.03 -0.22 -0.04 1.49 1.21 1s6nA8 ILE 93 HG13 -0.03 -0.01 -0.13 -0.04 1.21 1.00 1s6nA8 ILE 93 HG23 0.06 0.04 -0.10 -0.04 0.93 0.88 1s6nA8 ILE 93 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.65 1s6nA8 VAL 94 H 0.07 0.33 0.18 -0.55 8.24 8.27 1s6nA8 VAL 94 HA 0.10 0.15 0.98 -0.75 4.13 4.61 1s6nA8 VAL 94 HB 0.05 -0.03 0.00 -0.04 2.12 2.10 1s6nA8 VAL 94 HG13 0.04 0.03 -0.11 -0.04 0.97 0.89 1s6nA8 VAL 94 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.78 1s6nA8 VAL 95 H 0.07 0.76 0.31 -0.55 8.24 8.82 1s6nA8 VAL 95 HA -0.04 0.27 0.93 -0.75 4.13 4.54 1s6nA8 VAL 95 HB 0.10 -0.06 0.02 -0.04 2.12 2.14 1s6nA8 VAL 95 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 1s6nA8 VAL 95 HG23 -0.01 -0.02 -0.30 -0.04 0.95 0.58 1s6nA8 GLY 96 H -0.02 0.66 0.24 -0.55 8.43 8.76 1s6nA8 GLY 96 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 1s6nA8 GLY 96 HA3 0.01 0.10 1.02 -0.51 4.01 4.64 1s6nA8 ARG 97 H 0.01 0.70 0.28 -0.55 8.46 8.89 1s6nA8 ARG 97 HA 0.01 0.10 0.81 -0.75 4.34 4.51 1s6nA8 ARG 97 HB2 0.01 0.04 0.03 -0.04 1.90 1.94 1s6nA8 ARG 97 HB3 0.01 0.07 -0.15 -0.04 1.80 1.70 1s6nA8 ARG 97 HG2 0.02 -0.07 -0.00 -0.04 1.67 1.58 1s6nA8 ARG 97 HG3 0.01 -0.01 0.21 -0.04 1.67 1.84 1s6nA8 ARG 97 HD2 0.02 0.33 0.20 -0.04 3.22 3.73 1s6nA8 ARG 97 HD3 0.02 -0.14 0.09 -0.04 3.22 3.15 1s6nA8 GLY 98 H 0.01 0.18 0.08 -0.55 8.43 8.16 1s6nA8 GLY 98 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1s6nA8 GLY 98 HA3 0.01 -0.01 0.35 -0.51 4.01 3.85 1s6nA8 GLU 99 H 0.01 0.10 0.23 -0.55 8.60 8.40 1s6nA8 GLU 99 HA 0.01 0.05 0.44 -0.75 4.29 4.03 1s6nA8 GLU 99 HB2 0.01 0.01 0.15 -0.04 2.09 2.21 1s6nA8 GLU 99 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 1s6nA8 GLU 99 HG2 0.01 0.05 -0.13 -0.04 2.34 2.22 1s6nA8 GLU 99 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1s6nA8 GLN 100 H 0.01 0.63 -0.22 -0.55 8.47 8.35 1s6nA8 GLN 100 HA 0.02 0.13 0.89 -0.75 4.36 4.64 1s6nA8 GLN 100 HB2 0.02 0.04 0.06 -0.04 2.15 2.22 1s6nA8 GLN 100 HB3 0.01 0.02 -0.10 -0.04 2.02 1.90 1s6nA8 GLN 100 HG2 0.01 0.11 0.18 -0.04 2.40 2.66 1s6nA8 GLN 100 HG3 0.01 -0.10 0.19 -0.04 2.39 2.46 1s6nA8 GLN 100 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 1s6nA8 GLN 100 HE22 0.01 -0.02 0.04 -0.04 7.69 7.67 1s6nA8 GLN 101 H 0.02 0.25 0.13 -0.55 8.47 8.33 1s6nA8 GLN 101 HA 0.03 0.25 0.77 -0.75 4.36 4.65 1s6nA8 GLN 101 HB2 0.03 0.05 -0.03 -0.04 2.15 2.16 1s6nA8 GLN 101 HB3 0.02 -0.03 -0.35 -0.04 2.02 1.62 1s6nA8 GLN 101 HG2 0.02 0.03 -0.19 -0.04 2.40 2.21 1s6nA8 GLN 101 HG3 0.02 -0.02 -0.17 -0.04 2.39 2.18 1s6nA8 GLN 101 HE21 0.01 0.01 -0.14 -0.04 6.97 6.81 1s6nA8 GLN 101 HE22 0.02 -0.04 -0.14 -0.04 7.69 7.49 1s6nA8 ILE 102 H 0.05 0.81 0.40 -0.55 8.25 8.96 1s6nA8 ILE 102 HA 0.06 0.08 0.59 -0.75 4.18 4.15 1s6nA8 ILE 102 HB 0.20 -0.02 -0.05 -0.04 1.89 1.98 1s6nA8 ILE 102 HG12 0.08 0.07 -0.33 -0.04 1.49 1.27 1s6nA8 ILE 102 HG13 0.07 0.12 -0.12 -0.04 1.21 1.24 1s6nA8 ILE 102 HG23 0.09 -0.01 0.13 -0.04 0.93 1.10 1s6nA8 ILE 102 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.91 1s6nA8 ASN 103 H 0.07 0.30 0.24 -0.55 8.53 8.59 1s6nA8 ASN 103 HA 0.16 0.18 0.67 -0.75 4.76 5.01 1s6nA8 ASN 103 HB2 0.13 0.02 0.04 -0.04 2.88 3.03 1s6nA8 ASN 103 HB3 0.08 0.03 0.00 -0.04 2.79 2.86 1s6nA8 ASN 103 HD21 0.04 0.01 -0.35 -0.04 7.03 6.70 1s6nA8 ASN 103 HD22 0.03 0.03 -0.12 -0.04 7.74 7.63 1s6nA8 HIS 104 H 0.20 0.77 0.39 -0.55 8.41 9.23 1s6nA8 HIS 104 HA 0.07 0.09 0.67 -0.75 4.63 4.70 1s6nA8 HIS 104 HB2 -0.22 -0.00 -0.10 -0.04 3.26 2.90 1s6nA8 HIS 104 HB3 0.01 -0.01 0.04 -0.04 3.20 3.19 1s6nA8 HIS 104 HD2 -0.44 -0.01 0.05 -0.04 6.97 6.52 1s6nA8 HIS 104 HE1 -0.23 0.01 0.09 -0.04 7.75 7.58 1s6nA8 HIS 105 H -0.05 0.16 0.20 -0.55 8.41 8.17 1s6nA8 HIS 105 HA -0.05 0.17 0.97 -0.75 4.63 4.96 1s6nA8 HIS 105 HB2 -0.08 0.03 0.11 -0.04 3.26 3.29 1s6nA8 HIS 105 HB3 0.24 -0.03 0.03 -0.04 3.20 3.40 1s6nA8 HIS 105 HD2 -0.19 -0.02 0.09 -0.04 6.97 6.80 1s6nA8 HIS 105 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 1s6nA8 TRP 106 H -0.48 0.74 0.45 -0.55 7.97 8.13 1s6nA8 TRP 106 HA -0.41 0.06 0.37 -0.75 4.62 3.89 1s6nA8 TRP 106 HB2 -0.24 0.00 -0.22 -0.04 3.23 2.73 1s6nA8 TRP 106 HB3 -0.28 -0.01 -0.17 -0.04 3.23 2.73 1s6nA8 TRP 106 HD1 -0.19 0.16 0.06 -0.04 7.22 7.21 1s6nA8 TRP 106 HE1 -0.13 0.65 0.02 -0.04 10.20 10.70 1s6nA8 TRP 106 HE3 -0.16 -0.01 -0.24 -0.04 7.59 7.15 1s6nA8 TRP 106 HZ2 -0.05 0.10 0.15 -0.04 7.44 7.60 1s6nA8 TRP 106 HZ3 -0.08 -0.04 0.04 -0.04 7.13 7.01 1s6nA8 TRP 106 HH2 -0.04 0.06 0.10 -0.04 7.19 7.28 1s6nA8 HIS 107 H -0.50 0.31 0.19 -0.55 8.41 7.87 1s6nA8 HIS 107 HA 0.01 0.23 0.88 -0.75 4.63 5.00 1s6nA8 HIS 107 HB2 -0.13 -0.09 0.04 -0.04 3.26 3.04 1s6nA8 HIS 107 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.24 1s6nA8 HIS 107 HD2 -0.15 0.05 -0.09 -0.04 6.97 6.73 1s6nA8 HIS 107 HE1 0.18 0.04 -0.06 -0.04 7.75 7.86 1s6nA8 LYS 108 H 0.13 0.91 0.27 -0.55 8.42 9.17 1s6nA8 LYS 108 HA 0.14 -0.03 0.80 -0.75 4.32 4.48 1s6nA8 LYS 108 HB2 0.07 0.02 -0.00 -0.04 1.87 1.92 1s6nA8 LYS 108 HB3 0.38 0.06 -0.06 -0.04 1.79 2.13 1s6nA8 LYS 108 HG2 0.09 -0.02 -0.37 -0.04 1.46 1.12 1s6nA8 LYS 108 HG3 -0.10 -0.17 0.02 -0.04 1.46 1.17 1s6nA8 LYS 108 HD2 -1.30 -0.04 -0.09 -0.04 1.69 0.21 1s6nA8 LYS 108 HD3 -0.30 -0.07 -0.15 -0.04 1.68 1.11 1s6nA8 LYS 108 HE2 -0.22 -0.09 -0.27 -0.04 2.99 2.37 1s6nA8 LYS 108 HE3 -0.35 0.26 -0.37 -0.04 2.99 2.48 1s6nA8 SER 109 H 0.11 -0.07 0.14 -0.55 8.46 8.09 1s6nA8 SER 109 HA 0.13 0.06 0.26 -0.75 4.49 4.18 1s6nA8 SER 109 HB2 0.11 0.03 0.17 -0.04 3.95 4.22 1s6nA8 SER 109 HB3 0.27 0.01 -0.02 -0.04 3.93 4.15 1s6nA8 GLY 110 H 0.07 0.20 0.02 -0.55 8.43 8.17 1s6nA8 GLY 110 HA2 0.02 0.04 -0.14 -0.51 4.01 3.42 1s6nA8 GLY 110 HA3 0.03 0.23 0.68 -0.51 4.01 4.45 1s6nA8 SER 111 H 0.06 0.46 0.01 -0.55 8.46 8.44 1s6nA8 SER 111 HA 0.06 0.23 0.32 -0.75 4.49 4.34 1s6nA8 SER 111 HB2 0.11 0.05 0.00 -0.04 3.95 4.07 1s6nA8 SER 111 HB3 0.13 -0.01 0.10 -0.04 3.93 4.11 1s6nA8 SER 112 H 0.09 0.17 0.08 -0.55 8.46 8.26 1s6nA8 SER 112 HA 0.01 0.13 0.25 -0.75 4.49 4.12 1s6nA8 SER 112 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 1s6nA8 SER 112 HB3 0.11 0.04 0.13 -0.04 3.93 4.17 1s6nA8 ILE 113 H -0.24 -0.02 -0.23 -0.55 8.25 7.21 1s6nA8 ILE 113 HA -0.16 0.20 0.60 -0.75 4.18 4.07 1s6nA8 ILE 113 HB -0.51 -0.11 -0.04 -0.04 1.89 1.19 1s6nA8 ILE 113 HG12 -0.84 -0.09 -0.12 -0.04 1.49 0.40 1s6nA8 ILE 113 HG13 -0.69 0.02 -0.06 -0.04 1.21 0.44 1s6nA8 ILE 113 HG23 -0.15 0.02 -0.03 -0.04 0.93 0.72 1s6nA8 ILE 113 HD13 -0.18 0.04 -0.09 -0.04 0.88 0.62 1s6nA8 GLY 114 H -0.05 0.60 -0.45 -0.55 8.43 7.98 1s6nA8 GLY 114 HA2 -0.02 0.17 0.09 -0.51 4.01 3.74 1s6nA8 GLY 114 HA3 -0.03 0.14 0.61 -0.51 4.01 4.21 1s6nA8 LYS 115 H -0.03 0.02 -0.27 -0.55 8.42 7.58 1s6nA8 LYS 115 HA -0.03 0.33 0.50 -0.75 4.32 4.37 1s6nA8 LYS 115 HB2 -0.08 0.20 -0.35 -0.04 1.87 1.60 1s6nA8 LYS 115 HB3 -0.07 -0.10 -0.17 -0.04 1.79 1.40 1s6nA8 LYS 115 HG2 -0.19 0.04 -0.02 -0.04 1.46 1.24 1s6nA8 LYS 115 HG3 -0.19 0.10 -0.02 -0.04 1.46 1.31 1s6nA8 LYS 115 HD2 -0.09 -0.02 0.03 -0.04 1.69 1.56 1s6nA8 LYS 115 HD3 -0.16 0.05 -0.00 -0.04 1.68 1.53 1s6nA8 LYS 115 HE2 -0.16 0.01 0.05 -0.04 2.99 2.86 1s6nA8 LYS 115 HE3 -0.59 0.02 0.08 -0.04 2.99 2.46