============================================================================= 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. HIS 2 0.900 141.255 24.409 -9.920 -99.200 -91.000 HIS 3 0.900 145.335 24.919 -3.822 -99.200 -91.000 HIS 4 0.900 144.204 31.876 -2.057 -99.200 -91.000 HIS 5 0.900 149.597 32.779 1.689 -99.200 -91.000 HIS 6 0.900 145.491 29.603 4.842 -99.200 -91.000 HIS 7 0.900 142.605 23.020 0.502 -99.200 -91.000 TRP 26 1.040 154.721 -1.416 11.231 -99.200 -91.000 TRP6 26 1.020 155.370 -1.980 9.035 -99.200 -91.000 TYR 41 0.840 157.343 -6.101 -3.760 -99.200 -91.000 TRP 44 1.040 151.915 1.823 -6.212 -99.200 -91.000 TRP6 44 1.020 152.227 3.484 -7.858 -99.200 -91.000 HIS 45 0.900 157.018 -6.088 -9.384 -99.200 -91.000 HIS 53 0.900 161.770 6.243 -17.477 -99.200 -91.000 PHE 60 1.000 158.737 -1.971 -6.179 -99.200 -91.000 HIS 62 0.900 157.687 7.624 0.839 -99.200 -91.000 PHE 75 1.000 162.543 -7.743 13.955 -99.200 -91.000 PHE 88 1.000 176.866 5.163 3.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iurA8 MET 1 HA 0.04 -0.01 0.15 -0.75 4.52 3.94 1iurA8 MET 1 HB2 0.07 -0.01 0.04 -0.04 2.15 2.22 1iurA8 MET 1 HB3 0.06 0.01 0.17 -0.04 2.03 2.22 1iurA8 MET 1 HG2 0.02 0.01 0.05 -0.04 2.63 2.67 1iurA8 MET 1 HG3 0.03 -0.01 0.04 -0.04 2.56 2.58 1iurA8 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 1iurA8 HIS 2 H 0.04 0.18 0.06 -0.55 8.41 8.14 1iurA8 HIS 2 HA -0.05 0.14 0.62 -0.75 4.63 4.59 1iurA8 HIS 2 HB2 -0.17 0.00 -0.10 -0.04 3.26 2.95 1iurA8 HIS 2 HB3 -0.27 -0.05 0.17 -0.04 3.20 3.01 1iurA8 HIS 2 HD2 -0.06 -0.05 0.04 -0.04 6.97 6.86 1iurA8 HIS 2 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.66 1iurA8 HIS 3 H 0.09 0.21 0.11 -0.55 8.41 8.27 1iurA8 HIS 3 HA 0.12 0.15 0.59 -0.75 4.63 4.74 1iurA8 HIS 3 HB2 0.06 -0.04 -0.10 -0.04 3.26 3.15 1iurA8 HIS 3 HB3 0.02 -0.02 0.04 -0.04 3.20 3.19 1iurA8 HIS 3 HD2 0.06 -0.07 -0.09 -0.04 6.97 6.83 1iurA8 HIS 3 HE1 0.27 -0.06 -0.09 -0.04 7.75 7.82 1iurA8 HIS 4 H -0.05 0.16 0.10 -0.55 8.41 8.06 1iurA8 HIS 4 HA 0.07 0.15 0.62 -0.75 4.63 4.72 1iurA8 HIS 4 HB2 0.06 0.01 0.02 -0.04 3.26 3.31 1iurA8 HIS 4 HB3 0.06 0.13 -0.13 -0.04 3.20 3.21 1iurA8 HIS 4 HD2 0.11 0.05 -0.18 -0.04 6.97 6.90 1iurA8 HIS 4 HE1 0.05 0.01 0.03 -0.04 7.75 7.80 1iurA8 HIS 5 H -0.88 0.04 0.17 -0.55 8.41 7.19 1iurA8 HIS 5 HA -0.05 0.19 0.78 -0.75 4.63 4.80 1iurA8 HIS 5 HB2 0.17 0.02 -0.18 -0.04 3.26 3.23 1iurA8 HIS 5 HB3 0.05 -0.12 0.14 -0.04 3.20 3.22 1iurA8 HIS 5 HD2 0.09 -0.01 -0.01 -0.04 6.97 6.99 1iurA8 HIS 5 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1iurA8 HIS 6 H -0.20 0.01 0.19 -0.55 8.41 7.87 1iurA8 HIS 6 HA -0.12 0.13 0.57 -0.75 4.63 4.46 1iurA8 HIS 6 HB2 -0.07 -0.03 0.16 -0.04 3.26 3.28 1iurA8 HIS 6 HB3 -0.02 0.03 0.06 -0.04 3.20 3.23 1iurA8 HIS 6 HD2 -0.00 0.00 0.05 -0.04 6.97 6.97 1iurA8 HIS 6 HE1 -0.15 0.02 -0.00 -0.04 7.75 7.57 1iurA8 HIS 7 H -0.10 0.04 0.14 -0.55 8.41 7.94 1iurA8 HIS 7 HA -0.13 -0.01 0.40 -0.75 4.63 4.13 1iurA8 HIS 7 HB2 -0.05 -0.09 -0.39 -0.04 3.26 2.70 1iurA8 HIS 7 HB3 -0.37 0.10 0.01 -0.04 3.20 2.90 1iurA8 HIS 7 HD2 0.04 -0.04 0.03 -0.04 6.97 6.96 1iurA8 HIS 7 HE1 0.08 0.02 0.01 -0.04 7.75 7.82 1iurA8 LEU 8 H -0.37 0.20 0.15 -0.55 8.37 7.81 1iurA8 LEU 8 HA -0.24 0.16 0.65 -0.75 4.35 4.17 1iurA8 LEU 8 HB2 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1iurA8 LEU 8 HB3 -0.14 0.12 -0.19 -0.04 1.64 1.39 1iurA8 LEU 8 HG -0.15 -0.01 0.06 -0.04 1.64 1.51 1iurA8 LEU 8 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.72 1iurA8 LEU 8 HD23 -0.17 -0.01 -0.14 -0.04 0.89 0.54 1iurA8 VAL 9 H 0.22 0.21 0.06 -0.55 8.24 8.18 1iurA8 VAL 9 HA 0.12 0.21 0.97 -0.75 4.13 4.68 1iurA8 VAL 9 HB 0.25 0.01 -0.09 -0.04 2.12 2.24 1iurA8 VAL 9 HG13 0.10 -0.01 -0.01 -0.04 0.97 1.01 1iurA8 VAL 9 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1iurA8 PRO 10 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1iurA8 PRO 10 HB2 0.01 -0.21 -0.04 -0.04 2.28 1.99 1iurA8 PRO 10 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1iurA8 PRO 10 HG2 0.02 0.12 0.00 -0.04 2.03 2.13 1iurA8 PRO 10 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 1iurA8 PRO 10 HD2 0.04 0.16 0.22 -0.04 3.68 4.06 1iurA8 PRO 10 HD3 0.02 0.18 0.10 -0.04 3.65 3.91 1iurA8 ARG 11 H 0.01 0.03 0.17 -0.55 8.46 8.11 1iurA8 ARG 11 HA 0.01 0.23 0.50 -0.75 4.34 4.33 1iurA8 ARG 11 HB2 0.01 0.03 0.17 -0.04 1.90 2.07 1iurA8 ARG 11 HB3 0.01 -0.16 0.17 -0.04 1.80 1.77 1iurA8 ARG 11 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 1iurA8 ARG 11 HG3 0.01 0.07 0.00 -0.04 1.67 1.71 1iurA8 ARG 11 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 1iurA8 ARG 11 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1iurA8 GLY 12 H 0.00 -0.03 0.10 -0.55 8.43 7.96 1iurA8 GLY 12 HA2 0.03 0.25 0.59 -0.51 4.01 4.37 1iurA8 GLY 12 HA3 0.02 -0.05 0.26 -0.51 4.01 3.73 1iurA8 SER 13 H 0.01 -0.11 -0.11 -0.55 8.46 7.70 1iurA8 SER 13 HA 0.01 -0.12 0.28 -0.75 4.49 3.91 1iurA8 SER 13 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 1iurA8 SER 13 HB3 0.02 0.09 -0.29 -0.04 3.93 3.71 1iurA8 ILE 14 H -0.01 -0.15 0.04 -0.55 8.25 7.57 1iurA8 ILE 14 HA 0.07 0.32 0.80 -0.75 4.18 4.62 1iurA8 ILE 14 HB -0.11 -0.13 -0.00 -0.04 1.89 1.62 1iurA8 ILE 14 HG12 0.06 -0.17 -0.91 -0.04 1.49 0.43 1iurA8 ILE 14 HG13 0.12 0.01 -0.14 -0.04 1.21 1.15 1iurA8 ILE 14 HG23 -0.23 0.03 -0.08 -0.04 0.93 0.61 1iurA8 ILE 14 HD13 0.26 0.09 0.01 -0.04 0.88 1.20 1iurA8 LEU 15 H -0.07 0.07 0.15 -0.55 8.37 7.97 1iurA8 LEU 15 HA 0.01 0.18 0.43 -0.75 4.35 4.22 1iurA8 LEU 15 HB2 -0.13 -0.10 0.17 -0.04 1.64 1.54 1iurA8 LEU 15 HB3 -0.22 0.11 -0.01 -0.04 1.64 1.47 1iurA8 LEU 15 HG -0.21 0.07 0.05 -0.04 1.64 1.51 1iurA8 LEU 15 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.70 1iurA8 LEU 15 HD23 -0.38 0.03 0.02 -0.04 0.89 0.52 1iurA8 LYS 16 H -0.03 -0.00 -0.08 -0.55 8.42 7.75 1iurA8 LYS 16 HA 0.00 0.14 0.36 -0.75 4.32 4.07 1iurA8 LYS 16 HB2 -0.01 0.11 -0.01 -0.04 1.87 1.92 1iurA8 LYS 16 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1iurA8 LYS 16 HG2 0.00 -0.28 -0.12 -0.04 1.46 1.03 1iurA8 LYS 16 HG3 0.00 0.16 -0.14 -0.04 1.46 1.45 1iurA8 LYS 16 HD2 -0.00 0.07 0.02 -0.04 1.69 1.74 1iurA8 LYS 16 HD3 -0.01 0.12 0.01 -0.04 1.68 1.76 1iurA8 LYS 16 HE2 -0.04 0.03 0.09 -0.04 2.99 3.03 1iurA8 LYS 16 HE3 -0.02 -0.38 0.13 -0.04 2.99 2.68 1iurA8 GLU 17 H 0.01 0.03 -0.68 -0.55 8.60 7.42 1iurA8 GLU 17 HA 0.03 0.12 0.52 -0.75 4.29 4.21 1iurA8 GLU 17 HB2 0.05 -0.01 -0.06 -0.04 2.09 2.03 1iurA8 GLU 17 HB3 0.06 0.17 0.03 -0.04 1.99 2.21 1iurA8 GLU 17 HG2 0.09 0.03 -0.08 -0.04 2.34 2.35 1iurA8 GLU 17 HG3 0.05 -0.07 0.07 -0.04 2.34 2.35 1iurA8 VAL 18 H 0.01 0.38 -0.11 -0.55 8.24 7.97 1iurA8 VAL 18 HA 0.01 0.06 0.46 -0.75 4.13 3.91 1iurA8 VAL 18 HB -0.00 0.08 0.09 -0.04 2.12 2.25 1iurA8 VAL 18 HG13 -0.11 -0.01 -0.00 -0.04 0.97 0.81 1iurA8 VAL 18 HG23 -0.15 -0.04 -0.03 -0.04 0.95 0.70 1iurA8 THR 19 H 0.01 0.36 -0.32 -0.55 8.28 7.78 1iurA8 THR 19 HA -0.07 0.09 0.48 -0.75 4.39 4.14 1iurA8 THR 19 HB 0.01 0.11 0.04 -0.04 4.32 4.44 1iurA8 THR 19 HG23 -0.03 -0.00 -0.00 -0.04 1.22 1.14 1iurA8 SER 20 H 0.01 0.22 -0.45 -0.55 8.46 7.69 1iurA8 SER 20 HA 0.00 0.12 0.58 -0.75 4.49 4.44 1iurA8 SER 20 HB2 0.02 0.12 0.17 -0.04 3.95 4.22 1iurA8 SER 20 HB3 0.02 -0.01 0.00 -0.04 3.93 3.90 1iurA8 VAL 21 H 0.03 0.38 -0.07 -0.55 8.24 8.02 1iurA8 VAL 21 HA 0.05 0.10 0.53 -0.75 4.13 4.06 1iurA8 VAL 21 HB 0.06 0.04 0.09 -0.04 2.12 2.27 1iurA8 VAL 21 HG13 0.05 0.02 0.07 -0.04 0.97 1.08 1iurA8 VAL 21 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.95 1iurA8 VAL 22 H 0.01 0.42 -0.18 -0.55 8.24 7.94 1iurA8 VAL 22 HA 0.11 0.05 0.45 -0.75 4.13 3.99 1iurA8 VAL 22 HB -0.04 0.08 0.13 -0.04 2.12 2.25 1iurA8 VAL 22 HG13 -0.12 -0.05 0.03 -0.04 0.97 0.79 1iurA8 VAL 22 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.67 1iurA8 GLU 23 H -0.02 0.29 -0.34 -0.55 8.60 7.99 1iurA8 GLU 23 HA -0.06 0.06 0.40 -0.75 4.29 3.94 1iurA8 GLU 23 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1iurA8 GLU 23 HB3 -0.06 0.10 0.16 -0.04 1.99 2.14 1iurA8 GLU 23 HG2 -0.01 0.13 0.28 -0.04 2.34 2.70 1iurA8 GLU 23 HG3 0.02 0.06 -0.02 -0.04 2.34 2.36 1iurA8 GLN 24 H 0.07 0.20 -0.60 -0.55 8.47 7.59 1iurA8 GLN 24 HA 0.08 0.06 0.51 -0.75 4.36 4.26 1iurA8 GLN 24 HB2 0.07 0.14 0.14 -0.04 2.15 2.45 1iurA8 GLN 24 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 1iurA8 GLN 24 HG2 0.04 0.06 0.05 -0.04 2.40 2.51 1iurA8 GLN 24 HG3 0.04 -0.01 0.05 -0.04 2.39 2.43 1iurA8 GLN 24 HE21 0.03 0.01 -0.00 -0.04 6.97 6.97 1iurA8 GLN 24 HE22 0.03 -0.03 0.00 -0.04 7.69 7.65 1iurA8 ALA 25 H 0.16 0.34 -0.20 -0.55 8.40 8.15 1iurA8 ALA 25 HA 0.10 -0.04 0.35 -0.75 4.34 3.99 1iurA8 ALA 25 HB3 0.23 0.03 0.10 -0.04 1.41 1.73 1iurA8 TRP 26 H 0.50 0.27 -0.34 -0.55 7.97 7.85 1iurA8 TRP 26 HA 0.01 0.03 0.34 -0.75 4.62 4.25 1iurA8 TRP 26 HB2 0.01 0.05 0.10 -0.04 3.23 3.34 1iurA8 TRP 26 HB3 0.01 0.01 -0.08 -0.04 3.23 3.13 1iurA8 TRP 26 HD1 0.01 0.00 -0.05 -0.04 7.22 7.15 1iurA8 TRP 26 HE1 0.04 0.10 -0.25 -0.04 10.20 10.05 1iurA8 TRP 26 HE3 0.01 0.04 -0.03 -0.04 7.59 7.58 1iurA8 TRP 26 HZ2 0.04 -0.03 -0.06 -0.04 7.44 7.35 1iurA8 TRP 26 HZ3 0.02 -0.04 -0.03 -0.04 7.13 7.04 1iurA8 TRP 26 HH2 0.03 -0.06 0.02 -0.04 7.19 7.14 1iurA8 LYS 27 H 0.21 0.18 -0.29 -0.55 8.42 7.96 1iurA8 LYS 27 HA 0.09 -0.03 0.38 -0.75 4.32 4.02 1iurA8 LYS 27 HB2 0.08 0.11 0.24 -0.04 1.87 2.25 1iurA8 LYS 27 HB3 0.05 -0.08 0.02 -0.04 1.79 1.74 1iurA8 LYS 27 HG2 0.10 -0.03 0.05 -0.04 1.46 1.54 1iurA8 LYS 27 HG3 0.08 0.10 0.10 -0.04 1.46 1.70 1iurA8 LYS 27 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1iurA8 LYS 27 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 1iurA8 LYS 27 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1iurA8 LYS 27 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1iurA8 LEU 28 H 0.06 0.36 -0.00 -0.55 8.37 8.24 1iurA8 LEU 28 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 1iurA8 LEU 28 HB2 0.01 -0.12 0.11 -0.04 1.64 1.59 1iurA8 LEU 28 HB3 0.02 -0.07 0.12 -0.04 1.64 1.68 1iurA8 LEU 28 HG 0.05 0.25 0.13 -0.04 1.64 2.02 1iurA8 LEU 28 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1iurA8 LEU 28 HD23 0.05 -0.08 -0.23 -0.04 0.89 0.59 1iurA8 PRO 29 HA -0.05 0.22 0.46 -0.51 4.44 4.56 1iurA8 PRO 29 HB2 -0.03 -0.18 0.15 -0.04 2.28 2.18 1iurA8 PRO 29 HB3 -0.03 0.13 0.19 -0.04 2.02 2.27 1iurA8 PRO 29 HG2 -0.01 -0.18 0.10 -0.04 2.03 1.90 1iurA8 PRO 29 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 1iurA8 PRO 29 HD2 -0.00 0.03 0.25 -0.04 3.68 3.92 1iurA8 PRO 29 HD3 -0.01 0.20 0.22 -0.04 3.65 4.03 1iurA8 GLU 30 H -0.06 0.20 0.18 -0.55 8.60 8.37 1iurA8 GLU 30 HA -0.09 0.13 0.38 -0.75 4.29 3.95 1iurA8 GLU 30 HB2 -0.07 0.02 0.10 -0.04 2.09 2.10 1iurA8 GLU 30 HB3 -0.09 0.09 0.14 -0.04 1.99 2.09 1iurA8 GLU 30 HG2 -0.05 -0.15 0.07 -0.04 2.34 2.17 1iurA8 GLU 30 HG3 -0.04 0.03 -0.14 -0.04 2.34 2.14 1iurA8 SER 31 H -0.03 0.02 -0.47 -0.55 8.46 7.42 1iurA8 SER 31 HA -0.02 0.10 0.34 -0.75 4.49 4.15 1iurA8 SER 31 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 1iurA8 SER 31 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 1iurA8 GLU 32 H -0.01 0.16 -0.08 -0.55 8.60 8.12 1iurA8 GLU 32 HA 0.00 0.11 0.52 -0.75 4.29 4.17 1iurA8 GLU 32 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 1iurA8 GLU 32 HB3 0.01 0.01 -0.04 -0.04 1.99 1.94 1iurA8 GLU 32 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1iurA8 GLU 32 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1iurA8 ARG 33 H -0.02 0.47 -0.14 -0.55 8.46 8.22 1iurA8 ARG 33 HA 0.01 -0.03 0.37 -0.75 4.34 3.95 1iurA8 ARG 33 HB2 -0.07 0.41 -0.01 -0.04 1.90 2.19 1iurA8 ARG 33 HB3 -0.09 -0.09 0.02 -0.04 1.80 1.60 1iurA8 ARG 33 HG2 -0.08 -0.17 -0.12 -0.04 1.67 1.26 1iurA8 ARG 33 HG3 -0.05 0.07 -0.16 -0.04 1.67 1.48 1iurA8 ARG 33 HD2 -0.61 0.04 -0.18 -0.04 3.22 2.43 1iurA8 ARG 33 HD3 -0.28 0.00 -0.12 -0.04 3.22 2.79 1iurA8 LYS 34 H -0.03 0.55 -0.36 -0.55 8.42 8.02 1iurA8 LYS 34 HA -0.02 -0.00 0.35 -0.75 4.32 3.89 1iurA8 LYS 34 HB2 -0.02 0.38 0.16 -0.04 1.87 2.34 1iurA8 LYS 34 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 1iurA8 LYS 34 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1iurA8 LYS 34 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.39 1iurA8 LYS 34 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 1iurA8 LYS 34 HD3 -0.04 0.21 0.06 -0.04 1.68 1.87 1iurA8 LYS 34 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 1iurA8 LYS 34 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1iurA8 LYS 35 H 0.01 0.50 -0.58 -0.55 8.42 7.78 1iurA8 LYS 35 HA 0.02 0.10 0.70 -0.75 4.32 4.38 1iurA8 LYS 35 HB2 0.02 0.12 0.15 -0.04 1.87 2.12 1iurA8 LYS 35 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 1iurA8 LYS 35 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1iurA8 LYS 35 HG3 0.00 0.18 0.09 -0.04 1.46 1.69 1iurA8 LYS 35 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1iurA8 LYS 35 HD3 0.01 -0.03 0.00 -0.04 1.68 1.61 1iurA8 LYS 35 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 1iurA8 LYS 35 HE3 -0.00 0.34 -0.03 -0.04 2.99 3.26 1iurA8 ILE 36 H 0.03 0.48 0.06 -0.55 8.25 8.27 1iurA8 ILE 36 HA 0.06 0.03 0.50 -0.75 4.18 4.02 1iurA8 ILE 36 HB 0.08 0.08 0.16 -0.04 1.89 2.17 1iurA8 ILE 36 HG12 0.04 0.20 -0.14 -0.04 1.49 1.54 1iurA8 ILE 36 HG13 0.06 0.00 -0.06 -0.04 1.21 1.17 1iurA8 ILE 36 HG23 0.09 0.00 -0.05 -0.04 0.93 0.93 1iurA8 ILE 36 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 1iurA8 ILE 37 H 0.06 0.65 0.02 -0.55 8.25 8.44 1iurA8 ILE 37 HA 0.14 0.03 0.41 -0.75 4.18 4.00 1iurA8 ILE 37 HB 0.05 0.07 -0.01 -0.04 1.89 1.96 1iurA8 ILE 37 HG12 0.06 0.23 0.08 -0.04 1.49 1.82 1iurA8 ILE 37 HG13 0.06 0.01 -0.03 -0.04 1.21 1.20 1iurA8 ILE 37 HG23 0.12 -0.01 -0.02 -0.04 0.93 0.98 1iurA8 ILE 37 HD13 0.24 -0.02 -0.05 -0.04 0.88 1.02 1iurA8 ARG 38 H 0.06 0.19 -0.59 -0.55 8.46 7.56 1iurA8 ARG 38 HA 0.07 0.08 0.53 -0.75 4.34 4.27 1iurA8 ARG 38 HB2 0.02 0.37 0.20 -0.04 1.90 2.45 1iurA8 ARG 38 HB3 0.04 0.01 -0.02 -0.04 1.80 1.79 1iurA8 ARG 38 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 1iurA8 ARG 38 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 1iurA8 ARG 38 HD2 0.00 0.11 0.04 -0.04 3.22 3.33 1iurA8 ARG 38 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1iurA8 ARG 39 H 0.08 0.36 -0.27 -0.55 8.46 8.08 1iurA8 ARG 39 HA 0.06 0.08 0.51 -0.75 4.34 4.24 1iurA8 ARG 39 HB2 0.05 0.27 0.21 -0.04 1.90 2.39 1iurA8 ARG 39 HB3 0.07 -0.04 0.20 -0.04 1.80 1.99 1iurA8 ARG 39 HG2 0.03 -0.03 0.02 -0.04 1.67 1.64 1iurA8 ARG 39 HG3 0.03 -0.00 0.02 -0.04 1.67 1.67 1iurA8 ARG 39 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 1iurA8 ARG 39 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.07 1iurA8 LEU 40 H 0.12 0.58 0.07 -0.55 8.37 8.59 1iurA8 LEU 40 HA 0.17 0.03 0.38 -0.75 4.35 4.17 1iurA8 LEU 40 HB2 0.14 0.15 0.13 -0.04 1.64 2.02 1iurA8 LEU 40 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.69 1iurA8 LEU 40 HG 0.13 -0.02 -0.01 -0.04 1.64 1.70 1iurA8 LEU 40 HD13 0.30 -0.01 -0.01 -0.04 0.93 1.17 1iurA8 LEU 40 HD23 0.10 -0.00 0.03 -0.04 0.89 0.97 1iurA8 TYR 41 H 0.24 0.29 -0.41 -0.55 8.29 7.86 1iurA8 TYR 41 HA -0.01 0.03 0.34 -0.75 4.56 4.16 1iurA8 TYR 41 HB2 0.12 0.11 0.15 -0.04 3.06 3.39 1iurA8 TYR 41 HB3 0.12 0.03 0.10 -0.04 2.98 3.19 1iurA8 TYR 41 HD2 0.26 0.02 -0.23 -0.04 7.15 7.16 1iurA8 TYR 41 HE2 0.38 -0.03 -0.02 -0.04 6.85 7.13 1iurA8 LEU 42 H 0.25 0.32 -0.45 -0.55 8.37 7.94 1iurA8 LEU 42 HA 0.29 0.03 0.50 -0.75 4.35 4.41 1iurA8 LEU 42 HB2 0.11 0.24 0.25 -0.04 1.64 2.20 1iurA8 LEU 42 HB3 0.07 -0.08 0.01 -0.04 1.64 1.60 1iurA8 LEU 42 HG 0.20 -0.02 0.04 -0.04 1.64 1.81 1iurA8 LEU 42 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1iurA8 LEU 42 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 1iurA8 LYS 43 H 0.08 0.61 -0.13 -0.55 8.42 8.43 1iurA8 LYS 43 HA -0.07 0.03 0.50 -0.75 4.32 4.03 1iurA8 LYS 43 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 1iurA8 LYS 43 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.77 1iurA8 LYS 43 HG2 -0.31 -0.01 0.06 -0.04 1.46 1.17 1iurA8 LYS 43 HG3 -0.15 -0.04 0.00 -0.04 1.46 1.24 1iurA8 LYS 43 HD2 -0.25 -0.04 -0.05 -0.04 1.69 1.32 1iurA8 LYS 43 HD3 -0.19 -0.02 -0.07 -0.04 1.68 1.36 1iurA8 LYS 43 HE2 -1.59 -0.05 -0.10 -0.04 2.99 1.20 1iurA8 LYS 43 HE3 -1.28 0.08 -0.48 -0.04 2.99 1.26 1iurA8 TRP 44 H 0.08 0.63 -0.24 -0.55 7.97 7.89 1iurA8 TRP 44 HA -0.12 0.10 0.71 -0.75 4.62 4.56 1iurA8 TRP 44 HB2 -0.33 0.26 0.14 -0.04 3.23 3.26 1iurA8 TRP 44 HB3 -0.45 -0.10 0.18 -0.04 3.23 2.82 1iurA8 TRP 44 HD1 -0.09 0.01 -0.00 -0.04 7.22 7.10 1iurA8 TRP 44 HE1 -0.04 -0.03 -0.04 -0.04 10.20 10.05 1iurA8 TRP 44 HE3 -0.10 0.01 0.01 -0.04 7.59 7.47 1iurA8 TRP 44 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1iurA8 TRP 44 HZ3 -0.03 0.12 0.01 -0.04 7.13 7.19 1iurA8 TRP 44 HH2 -0.02 -0.04 -0.00 -0.04 7.19 7.09 1iurA8 HIS 45 H 0.08 0.35 -0.60 -0.55 8.41 7.70 1iurA8 HIS 45 HA 0.19 0.22 0.94 -0.75 4.63 5.23 1iurA8 HIS 45 HB2 0.06 0.29 0.03 -0.04 3.26 3.60 1iurA8 HIS 45 HB3 0.08 -0.25 0.03 -0.04 3.20 3.01 1iurA8 HIS 45 HD2 0.19 0.26 -0.01 -0.04 6.97 7.36 1iurA8 HIS 45 HE1 0.12 -0.03 0.04 -0.04 7.75 7.84 1iurA8 PRO 46 HA 0.12 0.10 0.46 -0.51 4.44 4.61 1iurA8 PRO 46 HB2 0.10 0.06 -0.02 -0.04 2.28 2.38 1iurA8 PRO 46 HB3 0.12 -0.01 0.07 -0.04 2.02 2.17 1iurA8 PRO 46 HG2 0.11 -0.01 0.12 -0.04 2.03 2.21 1iurA8 PRO 46 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1iurA8 PRO 46 HD2 -0.20 0.10 0.28 -0.04 3.68 3.81 1iurA8 PRO 46 HD3 0.26 0.26 0.22 -0.04 3.65 4.35 1iurA8 ASP 47 H 0.35 0.10 -0.03 -0.55 8.40 8.27 1iurA8 ASP 47 HA 0.10 0.08 0.38 -0.75 4.63 4.44 1iurA8 ASP 47 HB2 0.28 -0.04 0.10 -0.04 2.71 3.01 1iurA8 ASP 47 HB3 0.07 0.05 -0.05 -0.04 2.70 2.73 1iurA8 LYS 48 H 0.15 -0.02 -0.41 -0.55 8.42 7.59 1iurA8 LYS 48 HA 0.02 0.08 0.62 -0.75 4.32 4.29 1iurA8 LYS 48 HB2 0.05 0.11 0.06 -0.04 1.87 2.05 1iurA8 LYS 48 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1iurA8 LYS 48 HG2 -0.01 -0.15 -0.07 -0.04 1.46 1.19 1iurA8 LYS 48 HG3 -0.01 0.12 0.05 -0.04 1.46 1.57 1iurA8 LYS 48 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1iurA8 LYS 48 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1iurA8 LYS 48 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1iurA8 LYS 48 HE3 -0.00 0.08 -0.12 -0.04 2.99 2.90 1iurA8 ASN 49 H 0.07 0.14 -0.14 -0.55 8.53 8.05 1iurA8 ASN 49 HA -0.02 0.04 0.59 -0.75 4.76 4.62 1iurA8 ASN 49 HB2 0.05 0.05 0.19 -0.04 2.88 3.14 1iurA8 ASN 49 HB3 0.01 -0.12 0.05 -0.04 2.79 2.68 1iurA8 ASN 49 HD21 0.02 0.25 -0.03 -0.04 7.03 7.24 1iurA8 ASN 49 HD22 -0.22 0.16 0.13 -0.04 7.74 7.77 1iurA8 PRO 50 HA -0.01 0.12 0.31 -0.51 4.44 4.36 1iurA8 PRO 50 HB2 -0.02 -0.04 -0.01 -0.04 2.28 2.17 1iurA8 PRO 50 HB3 -0.02 0.01 0.15 -0.04 2.02 2.13 1iurA8 PRO 50 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 1iurA8 PRO 50 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 1iurA8 PRO 50 HD2 -0.02 0.03 0.12 -0.04 3.68 3.77 1iurA8 PRO 50 HD3 -0.03 0.18 0.23 -0.04 3.65 3.99 1iurA8 GLU 51 H -0.02 0.12 0.08 -0.55 8.60 8.22 1iurA8 GLU 51 HA -0.02 0.20 0.51 -0.75 4.29 4.23 1iurA8 GLU 51 HB2 -0.07 -0.02 0.14 -0.04 2.09 2.09 1iurA8 GLU 51 HB3 -0.03 0.06 0.11 -0.04 1.99 2.09 1iurA8 GLU 51 HG2 -0.03 0.02 0.13 -0.04 2.34 2.42 1iurA8 GLU 51 HG3 -0.07 -0.04 0.16 -0.04 2.34 2.36 1iurA8 ASN 52 H -0.01 0.76 -0.05 -0.55 8.53 8.69 1iurA8 ASN 52 HA -0.12 0.11 0.95 -0.75 4.76 4.95 1iurA8 ASN 52 HB2 0.06 0.18 0.03 -0.04 2.88 3.11 1iurA8 ASN 52 HB3 0.07 -0.33 0.01 -0.04 2.79 2.50 1iurA8 ASN 52 HD21 0.03 0.09 -0.13 -0.04 7.03 6.97 1iurA8 ASN 52 HD22 -0.00 0.04 -0.11 -0.04 7.74 7.63 1iurA8 HIS 53 H -0.39 0.27 0.11 -0.55 8.41 7.85 1iurA8 HIS 53 HA 0.04 0.25 0.71 -0.75 4.63 4.87 1iurA8 HIS 53 HB2 0.02 0.04 0.11 -0.04 3.26 3.39 1iurA8 HIS 53 HB3 0.02 0.08 0.02 -0.04 3.20 3.28 1iurA8 HIS 53 HD2 0.01 0.04 -0.01 -0.04 6.97 6.98 1iurA8 HIS 53 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 1iurA8 ASP 54 H 0.21 -0.04 -0.03 -0.55 8.40 8.00 1iurA8 ASP 54 HA 0.10 0.27 0.99 -0.75 4.63 5.24 1iurA8 ASP 54 HB2 0.07 0.05 0.04 -0.04 2.71 2.83 1iurA8 ASP 54 HB3 0.15 0.10 -0.04 -0.04 2.70 2.88 1iurA8 ILE 55 H 0.11 0.07 0.10 -0.55 8.25 7.98 1iurA8 ILE 55 HA 0.09 0.10 0.40 -0.75 4.18 4.03 1iurA8 ILE 55 HB 0.13 0.03 0.00 -0.04 1.89 2.01 1iurA8 ILE 55 HG12 0.08 0.08 0.04 -0.04 1.49 1.65 1iurA8 ILE 55 HG13 0.08 -0.15 0.09 -0.04 1.21 1.19 1iurA8 ILE 55 HG23 0.24 0.03 0.02 -0.04 0.93 1.17 1iurA8 ILE 55 HD13 0.04 0.02 0.03 -0.04 0.88 0.93 1iurA8 ALA 56 H 0.14 -0.07 -0.55 -0.55 8.40 7.37 1iurA8 ALA 56 HA 0.33 0.25 0.70 -0.75 4.34 4.86 1iurA8 ALA 56 HB3 0.17 0.11 -0.06 -0.04 1.41 1.60 1iurA8 ASN 57 H 0.11 -0.09 -0.44 -0.55 8.53 7.57 1iurA8 ASN 57 HA 0.13 0.18 0.62 -0.75 4.76 4.94 1iurA8 ASN 57 HB2 0.08 0.16 -0.02 -0.04 2.88 3.06 1iurA8 ASN 57 HB3 0.04 0.00 -0.01 -0.04 2.79 2.78 1iurA8 ASN 57 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 1iurA8 ASN 57 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 1iurA8 GLU 58 H 0.03 0.63 0.07 -0.55 8.60 8.78 1iurA8 GLU 58 HA -0.02 0.06 0.40 -0.75 4.29 3.97 1iurA8 GLU 58 HB2 -0.00 0.11 0.17 -0.04 2.09 2.33 1iurA8 GLU 58 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.88 1iurA8 GLU 58 HG2 -0.07 -0.05 -0.04 -0.04 2.34 2.13 1iurA8 GLU 58 HG3 -0.04 0.02 0.07 -0.04 2.34 2.35 1iurA8 VAL 59 H -0.14 0.18 -0.53 -0.55 8.24 7.21 1iurA8 VAL 59 HA -0.32 0.00 0.44 -0.75 4.13 3.50 1iurA8 VAL 59 HB -0.76 0.17 -0.02 -0.04 2.12 1.47 1iurA8 VAL 59 HG13 -1.74 -0.01 -0.09 -0.04 0.97 -0.91 1iurA8 VAL 59 HG23 -0.92 0.03 -0.02 -0.04 0.95 -0.00 1iurA8 PHE 60 H -0.01 0.24 -0.36 -0.55 8.34 7.65 1iurA8 PHE 60 HA -0.15 0.06 0.43 -0.75 4.62 4.21 1iurA8 PHE 60 HB2 -0.09 0.30 0.33 -0.04 3.15 3.65 1iurA8 PHE 60 HB3 -0.09 -0.04 0.04 -0.04 3.06 2.93 1iurA8 PHE 60 HD2 -0.15 -0.07 0.14 -0.04 7.28 7.17 1iurA8 PHE 60 HE2 -0.73 -0.09 0.12 -0.04 7.38 6.63 1iurA8 PHE 60 HZ -1.25 0.01 0.05 -0.04 7.32 6.09 1iurA8 LYS 61 H 0.06 0.54 -0.27 -0.55 8.42 8.20 1iurA8 LYS 61 HA 0.05 0.04 0.41 -0.75 4.32 4.06 1iurA8 LYS 61 HB2 0.02 0.12 0.15 -0.04 1.87 2.12 1iurA8 LYS 61 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 1iurA8 LYS 61 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1iurA8 LYS 61 HG3 0.02 0.18 0.03 -0.04 1.46 1.64 1iurA8 LYS 61 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1iurA8 LYS 61 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1iurA8 LYS 61 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1iurA8 LYS 61 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1iurA8 HIS 62 H 0.05 0.37 -0.14 -0.55 8.41 8.15 1iurA8 HIS 62 HA -0.05 0.04 0.40 -0.75 4.63 4.26 1iurA8 HIS 62 HB2 -0.09 0.03 0.13 -0.04 3.26 3.29 1iurA8 HIS 62 HB3 -0.14 0.07 0.07 -0.04 3.20 3.14 1iurA8 HIS 62 HD2 -0.05 0.02 0.02 -0.04 6.97 6.91 1iurA8 HIS 62 HE1 -0.07 0.01 -0.05 -0.04 7.75 7.59 1iurA8 LEU 63 H -0.05 0.49 -0.34 -0.55 8.37 7.92 1iurA8 LEU 63 HA -0.14 0.01 0.39 -0.75 4.35 3.86 1iurA8 LEU 63 HB2 -0.23 0.14 0.09 -0.04 1.64 1.59 1iurA8 LEU 63 HB3 -0.02 0.04 0.21 -0.04 1.64 1.82 1iurA8 LEU 63 HG -0.02 -0.05 -0.04 -0.04 1.64 1.49 1iurA8 LEU 63 HD13 -0.15 -0.02 -0.12 -0.04 0.93 0.61 1iurA8 LEU 63 HD23 0.05 0.01 -0.11 -0.04 0.89 0.79 1iurA8 GLN 64 H 0.10 0.69 0.07 -0.55 8.47 8.79 1iurA8 GLN 64 HA 0.12 0.04 0.46 -0.75 4.36 4.22 1iurA8 GLN 64 HB2 0.20 0.08 0.18 -0.04 2.15 2.57 1iurA8 GLN 64 HB3 0.08 0.03 0.11 -0.04 2.02 2.19 1iurA8 GLN 64 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.42 1iurA8 GLN 64 HG3 0.10 -0.08 0.06 -0.04 2.39 2.44 1iurA8 GLN 64 HE21 0.07 0.01 0.03 -0.04 6.97 7.03 1iurA8 GLN 64 HE22 0.36 0.01 0.02 -0.04 7.69 8.04 1iurA8 ASN 65 H 0.01 0.59 -0.13 -0.55 8.53 8.46 1iurA8 ASN 65 HA 0.00 -0.01 0.39 -0.75 4.76 4.39 1iurA8 ASN 65 HB2 0.02 0.10 0.15 -0.04 2.88 3.10 1iurA8 ASN 65 HB3 0.00 -0.00 0.09 -0.04 2.79 2.84 1iurA8 ASN 65 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 1iurA8 ASN 65 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1iurA8 GLU 66 H -0.14 0.46 -0.49 -0.55 8.60 7.88 1iurA8 GLU 66 HA -0.19 -0.03 0.43 -0.75 4.29 3.74 1iurA8 GLU 66 HB2 -0.27 0.30 0.24 -0.04 2.09 2.32 1iurA8 GLU 66 HB3 -0.26 -0.09 0.01 -0.04 1.99 1.60 1iurA8 GLU 66 HG2 -0.41 -0.09 0.05 -0.04 2.34 1.84 1iurA8 GLU 66 HG3 -1.07 0.12 0.05 -0.04 2.34 1.40 1iurA8 ILE 67 H -0.03 0.39 -0.44 -0.55 8.25 7.62 1iurA8 ILE 67 HA 0.01 0.04 0.47 -0.75 4.18 3.94 1iurA8 ILE 67 HB 0.09 0.06 0.24 -0.04 1.89 2.25 1iurA8 ILE 67 HG12 0.07 0.23 0.29 -0.04 1.49 2.04 1iurA8 ILE 67 HG13 0.16 -0.06 0.07 -0.04 1.21 1.34 1iurA8 ILE 67 HG23 0.30 -0.01 -0.06 -0.04 0.93 1.11 1iurA8 ILE 67 HD13 0.19 -0.02 -0.01 -0.04 0.88 0.99 1iurA8 ASN 68 H 0.03 0.40 0.04 -0.55 8.53 8.45 1iurA8 ASN 68 HA 0.05 0.03 0.28 -0.75 4.76 4.37 1iurA8 ASN 68 HB2 -0.00 -0.01 0.01 -0.04 2.88 2.84 1iurA8 ASN 68 HB3 0.01 0.00 0.09 -0.04 2.79 2.85 1iurA8 ASN 68 HD21 -0.02 -0.05 -0.36 -0.04 7.03 6.57 1iurA8 ASN 68 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 1iurA8 ARG 69 H -0.06 0.25 -0.76 -0.55 8.46 7.34 1iurA8 ARG 69 HA -0.04 -0.00 0.39 -0.75 4.34 3.93 1iurA8 ARG 69 HB2 -0.08 0.06 0.11 -0.04 1.90 1.94 1iurA8 ARG 69 HB3 -0.16 0.27 0.15 -0.04 1.80 2.02 1iurA8 ARG 69 HG2 -0.09 -0.03 -0.07 -0.04 1.67 1.44 1iurA8 ARG 69 HG3 -0.07 -0.06 0.02 -0.04 1.67 1.52 1iurA8 ARG 69 HD2 -0.21 0.12 0.01 -0.04 3.22 3.09 1iurA8 ARG 69 HD3 -0.14 -0.04 -0.07 -0.04 3.22 2.93 1iurA8 LEU 70 H -0.23 0.45 -0.02 -0.55 8.37 8.03 1iurA8 LEU 70 HA -0.13 0.10 0.77 -0.75 4.35 4.34 1iurA8 LEU 70 HB2 -1.34 0.07 0.14 -0.04 1.64 0.47 1iurA8 LEU 70 HB3 -0.91 -0.01 0.04 -0.04 1.64 0.72 1iurA8 LEU 70 HG -0.43 -0.02 0.00 -0.04 1.64 1.16 1iurA8 LEU 70 HD13 -0.89 0.00 -0.02 -0.04 0.93 -0.03 1iurA8 LEU 70 HD23 -0.30 -0.01 -0.00 -0.04 0.89 0.54 1iurA8 GLU 71 H 0.16 0.84 0.17 -0.55 8.60 9.23 1iurA8 GLU 71 HA 0.64 0.07 0.30 -0.75 4.29 4.54 1iurA8 GLU 71 HB2 0.44 0.11 -0.06 -0.04 2.09 2.54 1iurA8 GLU 71 HB3 0.19 -0.04 -0.18 -0.04 1.99 1.92 1iurA8 GLU 71 HG2 0.31 0.04 0.03 -0.04 2.34 2.68 1iurA8 GLU 71 HG3 0.25 -0.05 -0.04 -0.04 2.34 2.46 1iurA8 LYS 72 H 0.11 0.21 -0.80 -0.55 8.42 7.38 1iurA8 LYS 72 HA 0.08 0.07 0.55 -0.75 4.32 4.27 1iurA8 LYS 72 HB2 0.02 0.01 0.10 -0.04 1.87 1.95 1iurA8 LYS 72 HB3 0.03 0.07 0.13 -0.04 1.79 1.98 1iurA8 LYS 72 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.30 1iurA8 LYS 72 HG3 0.04 -0.04 -0.07 -0.04 1.46 1.34 1iurA8 LYS 72 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 1iurA8 LYS 72 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1iurA8 LYS 72 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 1iurA8 LYS 72 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1iurA8 GLN 73 H 0.07 0.26 -0.03 -0.55 8.47 8.22 1iurA8 GLN 73 HA 0.06 -0.02 0.40 -0.75 4.36 4.05 1iurA8 GLN 73 HB2 0.04 0.18 0.24 -0.04 2.15 2.56 1iurA8 GLN 73 HB3 0.02 -0.07 0.24 -0.04 2.02 2.17 1iurA8 GLN 73 HG2 -0.01 0.01 0.26 -0.04 2.40 2.61 1iurA8 GLN 73 HG3 0.10 0.19 0.14 -0.04 2.39 2.77 1iurA8 GLN 73 HE21 -0.00 -0.10 -0.05 -0.04 6.97 6.78 1iurA8 GLN 73 HE22 -0.03 -0.06 0.05 -0.04 7.69 7.61 1iurA8 ALA 74 H 0.21 0.41 -0.54 -0.55 8.40 7.93 1iurA8 ALA 74 HA 0.12 0.22 0.70 -0.75 4.34 4.62 1iurA8 ALA 74 HB3 0.29 -0.02 0.07 -0.04 1.41 1.71 1iurA8 PHE 75 H 0.18 0.26 -0.62 -0.55 8.34 7.60 1iurA8 PHE 75 HA 0.03 0.05 0.64 -0.75 4.62 4.58 1iurA8 PHE 75 HB2 0.06 0.35 -0.17 -0.04 3.15 3.35 1iurA8 PHE 75 HB3 0.03 -0.06 0.02 -0.04 3.06 3.01 1iurA8 PHE 75 HD2 0.03 0.06 -0.01 -0.04 7.28 7.31 1iurA8 PHE 75 HE2 -0.01 -0.05 0.02 -0.04 7.38 7.30 1iurA8 PHE 75 HZ -0.01 -0.06 0.02 -0.04 7.32 7.23 1iurA8 LEU 76 H 0.18 0.41 0.07 -0.55 8.37 8.49 1iurA8 LEU 76 HA 0.12 0.03 0.57 -0.75 4.35 4.32 1iurA8 LEU 76 HB2 0.07 0.07 0.17 -0.04 1.64 1.92 1iurA8 LEU 76 HB3 0.05 -0.04 0.20 -0.04 1.64 1.81 1iurA8 LEU 76 HG 0.07 -0.03 0.01 -0.04 1.64 1.66 1iurA8 LEU 76 HD13 0.10 0.08 0.01 -0.04 0.93 1.07 1iurA8 LEU 76 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1iurA8 ASP 77 H 0.04 0.47 -0.37 -0.55 8.40 7.99 1iurA8 ASP 77 HA 0.00 -0.09 0.33 -0.75 4.63 4.12 1iurA8 ASP 77 HB2 0.03 0.15 -0.34 -0.04 2.71 2.50 1iurA8 ASP 77 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.63 1iurA8 GLN 78 H 0.00 -0.01 0.06 -0.55 8.47 7.97 1iurA8 GLN 78 HA 0.01 -0.06 0.33 -0.75 4.36 3.89 1iurA8 GLN 78 HB2 0.02 0.22 -0.42 -0.04 2.15 1.93 1iurA8 GLN 78 HB3 0.02 -0.07 0.11 -0.04 2.02 2.04 1iurA8 GLN 78 HG2 0.01 0.06 0.01 -0.04 2.40 2.43 1iurA8 GLN 78 HG3 0.01 -0.07 0.09 -0.04 2.39 2.38 1iurA8 GLN 78 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 1iurA8 GLN 78 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1iurA8 ASN 79 H 0.02 -0.03 0.15 -0.55 8.53 8.13 1iurA8 ASN 79 HA 0.06 0.33 0.76 -0.75 4.76 5.15 1iurA8 ASN 79 HB2 0.03 -0.09 0.14 -0.04 2.88 2.92 1iurA8 ASN 79 HB3 0.04 -0.01 -0.06 -0.04 2.79 2.73 1iurA8 ASN 79 HD21 0.04 0.03 -0.06 -0.04 7.03 7.01 1iurA8 ASN 79 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 1iurA8 ALA 80 H 0.02 -0.02 0.15 -0.55 8.40 8.01 1iurA8 ALA 80 HA 0.01 0.11 0.87 -0.75 4.34 4.58 1iurA8 ALA 80 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1iurA8 ASP 81 H 0.01 -0.02 0.17 -0.55 8.40 8.02 1iurA8 ASP 81 HA 0.01 0.25 0.94 -0.75 4.63 5.07 1iurA8 ASP 81 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 1iurA8 ASP 81 HB3 0.01 -0.02 -0.13 -0.04 2.70 2.53 1iurA8 ARG 82 H 0.01 -0.02 0.15 -0.55 8.46 8.04 1iurA8 ARG 82 HA 0.00 -0.10 0.44 -0.75 4.34 3.93 1iurA8 ARG 82 HB2 0.00 0.26 -0.17 -0.04 1.90 1.96 1iurA8 ARG 82 HB3 0.00 0.01 0.05 -0.04 1.80 1.83 1iurA8 ARG 82 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 1iurA8 ARG 82 HG3 0.00 -0.00 -0.15 -0.04 1.67 1.48 1iurA8 ARG 82 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 1iurA8 ARG 82 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1iurA8 ALA 83 H 0.00 -0.06 0.14 -0.55 8.40 7.93 1iurA8 ALA 83 HA 0.00 0.08 0.43 -0.75 4.34 4.10 1iurA8 ALA 83 HB3 0.00 0.08 -0.04 -0.04 1.41 1.41 1iurA8 SER 84 H 0.00 -0.04 0.13 -0.55 8.46 8.01 1iurA8 SER 84 HA -0.00 0.02 0.41 -0.75 4.49 4.16 1iurA8 SER 84 HB2 0.00 -0.03 -0.34 -0.04 3.95 3.53 1iurA8 SER 84 HB3 0.00 0.03 0.19 -0.04 3.93 4.11 1iurA8 ARG 85 H -0.00 0.13 0.12 -0.55 8.46 8.16 1iurA8 ARG 85 HA -0.01 0.21 0.70 -0.75 4.34 4.49 1iurA8 ARG 85 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 1iurA8 ARG 85 HB3 -0.04 0.03 0.17 -0.04 1.80 1.92 1iurA8 ARG 85 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 1iurA8 ARG 85 HG3 -0.01 -0.04 -0.19 -0.04 1.67 1.39 1iurA8 ARG 85 HD2 -0.02 -0.04 0.04 -0.04 3.22 3.17 1iurA8 ARG 85 HD3 -0.03 0.02 0.01 -0.04 3.22 3.17 1iurA8 ARG 86 H 0.00 0.04 -0.52 -0.55 8.46 7.43 1iurA8 ARG 86 HA 0.01 0.00 0.25 -0.75 4.34 3.85 1iurA8 ARG 86 HB2 0.01 0.04 -0.52 -0.04 1.90 1.39 1iurA8 ARG 86 HB3 0.02 0.09 0.05 -0.04 1.80 1.92 1iurA8 ARG 86 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 1iurA8 ARG 86 HG3 0.01 0.01 0.03 -0.04 1.67 1.67 1iurA8 ARG 86 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 1iurA8 ARG 86 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1iurA8 THR 87 H 0.03 0.11 0.09 -0.55 8.28 7.96 1iurA8 THR 87 HA 0.07 0.03 0.60 -0.75 4.39 4.33 1iurA8 THR 87 HB 0.03 -0.03 0.09 -0.04 4.32 4.37 1iurA8 THR 87 HG23 0.04 0.01 0.14 -0.04 1.22 1.37 1iurA8 PHE 88 H 0.13 0.21 0.07 -0.55 8.34 8.20 1iurA8 PHE 88 HA -0.00 0.03 0.18 -0.75 4.62 4.07 1iurA8 PHE 88 HB2 -0.00 -0.08 -0.30 -0.04 3.15 2.72 1iurA8 PHE 88 HB3 -0.00 0.13 0.14 -0.04 3.06 3.28 1iurA8 PHE 88 HD2 -0.00 0.00 0.02 -0.04 7.28 7.26 1iurA8 PHE 88 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.33 1iurA8 PHE 88 HZ -0.01 -0.01 0.00 -0.04 7.32 7.27