============================================================================= 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 0.900 158.961 16.234 11.913 -99.200 -91.000 HIS 3 0.900 160.692 24.633 11.451 -99.200 -91.000 HIS 4 0.900 155.519 23.427 6.053 -99.200 -91.000 HIS 5 0.900 157.713 14.062 6.415 -99.200 -91.000 HIS 6 0.900 152.516 14.676 4.884 -99.200 -91.000 HIS 7 0.900 155.412 20.421 -0.021 -99.200 -91.000 TRP 26 1.040 154.371 -1.651 11.530 -99.200 -91.000 TRP6 26 1.020 155.531 -2.088 9.524 -99.200 -91.000 TYR 41 0.840 157.961 -5.935 -3.274 -99.200 -91.000 TRP 44 1.040 152.066 1.409 -6.847 -99.200 -91.000 TRP6 44 1.020 152.260 3.337 -8.193 -99.200 -91.000 HIS 45 0.900 157.920 -6.120 -10.576 -99.200 -91.000 HIS 53 0.900 161.884 5.605 -17.406 -99.200 -91.000 PHE 60 1.000 158.821 -1.798 -6.149 -99.200 -91.000 HIS 62 0.900 157.467 6.996 1.300 -99.200 -91.000 PHE 75 1.000 163.945 -7.349 15.424 -99.200 -91.000 PHE 88 1.000 180.137 10.631 25.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iurA2 MET 1 HA 0.03 -0.07 0.13 -0.75 4.52 3.85 1iurA2 MET 1 HB2 0.02 -0.00 0.06 -0.04 2.15 2.18 1iurA2 MET 1 HB3 0.03 0.02 0.13 -0.04 2.03 2.17 1iurA2 MET 1 HG2 0.01 0.01 0.05 -0.04 2.63 2.65 1iurA2 MET 1 HG3 0.01 -0.03 0.00 -0.04 2.56 2.51 1iurA2 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.05 1iurA2 HIS 2 H 0.17 0.15 -0.07 -0.55 8.41 8.11 1iurA2 HIS 2 HA 0.03 -0.00 0.35 -0.75 4.63 4.26 1iurA2 HIS 2 HB2 0.03 0.18 -0.37 -0.04 3.26 3.06 1iurA2 HIS 2 HB3 0.05 -0.01 0.11 -0.04 3.20 3.30 1iurA2 HIS 2 HD2 -0.01 0.08 0.06 -0.04 6.97 7.05 1iurA2 HIS 2 HE1 0.08 -0.02 -0.05 -0.04 7.75 7.72 1iurA2 HIS 3 H 0.07 0.07 0.06 -0.55 8.41 8.06 1iurA2 HIS 3 HA 0.00 0.26 0.98 -0.75 4.63 5.12 1iurA2 HIS 3 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.25 1iurA2 HIS 3 HB3 -0.05 0.03 -0.02 -0.04 3.20 3.11 1iurA2 HIS 3 HD2 0.02 0.01 -0.26 -0.04 6.97 6.70 1iurA2 HIS 3 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.67 1iurA2 HIS 4 H 0.10 0.09 0.11 -0.55 8.41 8.17 1iurA2 HIS 4 HA -0.05 0.16 0.92 -0.75 4.63 4.91 1iurA2 HIS 4 HB2 -0.03 -0.06 0.01 -0.04 3.26 3.15 1iurA2 HIS 4 HB3 -0.09 0.03 -0.03 -0.04 3.20 3.07 1iurA2 HIS 4 HD2 -0.22 -0.05 -0.02 -0.04 6.97 6.64 1iurA2 HIS 4 HE1 -0.04 -0.00 0.02 -0.04 7.75 7.68 1iurA2 HIS 5 H -0.02 0.11 0.12 -0.55 8.41 8.08 1iurA2 HIS 5 HA -0.08 0.21 0.91 -0.75 4.63 4.92 1iurA2 HIS 5 HB2 -0.15 0.00 -0.06 -0.04 3.26 3.01 1iurA2 HIS 5 HB3 0.06 -0.00 0.01 -0.04 3.20 3.22 1iurA2 HIS 5 HD2 -0.20 -0.03 0.10 -0.04 6.97 6.79 1iurA2 HIS 5 HE1 0.06 0.03 -0.02 -0.04 7.75 7.78 1iurA2 HIS 6 H 0.06 0.01 0.16 -0.55 8.41 8.09 1iurA2 HIS 6 HA 0.09 0.18 0.90 -0.75 4.63 5.04 1iurA2 HIS 6 HB2 -0.09 0.01 0.05 -0.04 3.26 3.20 1iurA2 HIS 6 HB3 -0.03 0.05 0.09 -0.04 3.20 3.27 1iurA2 HIS 6 HD2 -0.11 -0.05 -0.08 -0.04 6.97 6.69 1iurA2 HIS 6 HE1 -0.11 0.00 -0.03 -0.04 7.75 7.56 1iurA2 HIS 7 H 0.23 0.09 0.10 -0.55 8.41 8.27 1iurA2 HIS 7 HA -0.05 0.25 0.86 -0.75 4.63 4.94 1iurA2 HIS 7 HB2 -0.00 -0.03 0.01 -0.04 3.26 3.21 1iurA2 HIS 7 HB3 0.01 -0.15 0.16 -0.04 3.20 3.17 1iurA2 HIS 7 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 1iurA2 HIS 7 HE1 0.00 0.08 -0.17 -0.04 7.75 7.62 1iurA2 LEU 8 H 0.11 0.10 0.14 -0.55 8.37 8.18 1iurA2 LEU 8 HA 0.03 0.20 0.72 -0.75 4.35 4.54 1iurA2 LEU 8 HB2 0.04 -0.04 0.15 -0.04 1.64 1.75 1iurA2 LEU 8 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 1iurA2 LEU 8 HG 0.01 0.03 0.02 -0.04 1.64 1.67 1iurA2 LEU 8 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 1iurA2 LEU 8 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1iurA2 VAL 9 H 0.09 0.00 0.08 -0.55 8.24 7.86 1iurA2 VAL 9 HA 0.03 0.29 0.87 -0.75 4.13 4.57 1iurA2 VAL 9 HB 0.02 0.09 -0.07 -0.04 2.12 2.12 1iurA2 VAL 9 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1iurA2 VAL 9 HG23 0.05 -0.03 0.04 -0.04 0.95 0.97 1iurA2 PRO 10 HA 0.00 -0.07 0.32 -0.51 4.44 4.18 1iurA2 PRO 10 HB2 0.01 0.09 0.14 -0.04 2.28 2.47 1iurA2 PRO 10 HB3 0.01 -0.10 0.07 -0.04 2.02 1.96 1iurA2 PRO 10 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 1iurA2 PRO 10 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1iurA2 PRO 10 HD2 0.02 0.12 0.15 -0.04 3.68 3.92 1iurA2 PRO 10 HD3 0.02 0.33 0.22 -0.04 3.65 4.18 1iurA2 ARG 11 H -0.05 0.15 0.35 -0.55 8.46 8.36 1iurA2 ARG 11 HA -0.03 0.13 0.44 -0.75 4.34 4.13 1iurA2 ARG 11 HB2 -0.15 0.02 0.22 -0.04 1.90 1.95 1iurA2 ARG 11 HB3 -0.11 -0.01 0.04 -0.04 1.80 1.68 1iurA2 ARG 11 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 1iurA2 ARG 11 HG3 -0.08 -0.00 0.03 -0.04 1.67 1.57 1iurA2 ARG 11 HD2 -0.03 0.04 0.13 -0.04 3.22 3.32 1iurA2 ARG 11 HD3 -0.02 0.00 0.02 -0.04 3.22 3.19 1iurA2 GLY 12 H -0.06 -0.09 0.07 -0.55 8.43 7.80 1iurA2 GLY 12 HA2 -0.02 0.27 0.92 -0.51 4.01 4.67 1iurA2 GLY 12 HA3 -0.05 0.02 0.30 -0.51 4.01 3.77 1iurA2 SER 13 H -0.03 -0.16 0.02 -0.55 8.46 7.74 1iurA2 SER 13 HA -0.00 -0.02 0.30 -0.75 4.49 4.01 1iurA2 SER 13 HB2 0.02 -0.07 0.13 -0.04 3.95 3.99 1iurA2 SER 13 HB3 0.01 0.10 -0.28 -0.04 3.93 3.72 1iurA2 ILE 14 H 0.03 0.19 0.12 -0.55 8.25 8.05 1iurA2 ILE 14 HA 0.06 0.08 0.44 -0.75 4.18 4.00 1iurA2 ILE 14 HB -0.06 0.15 0.29 -0.04 1.89 2.23 1iurA2 ILE 14 HG12 0.06 0.04 -0.42 -0.04 1.49 1.13 1iurA2 ILE 14 HG13 0.15 0.05 -0.06 -0.04 1.21 1.32 1iurA2 ILE 14 HG23 -0.06 0.00 -0.02 -0.04 0.93 0.81 1iurA2 ILE 14 HD13 0.20 -0.00 0.03 -0.04 0.88 1.07 1iurA2 LEU 15 H -0.07 0.89 0.14 -0.55 8.37 8.79 1iurA2 LEU 15 HA -0.04 0.08 0.37 -0.75 4.35 4.01 1iurA2 LEU 15 HB2 -0.11 -0.01 0.02 -0.04 1.64 1.50 1iurA2 LEU 15 HB3 -0.17 0.04 -0.01 -0.04 1.64 1.46 1iurA2 LEU 15 HG -0.18 0.04 0.01 -0.04 1.64 1.46 1iurA2 LEU 15 HD13 -0.06 0.01 0.04 -0.04 0.93 0.87 1iurA2 LEU 15 HD23 -0.12 0.01 0.03 -0.04 0.89 0.77 1iurA2 LYS 16 H -0.01 0.02 -0.66 -0.55 8.42 7.21 1iurA2 LYS 16 HA 0.05 0.16 0.38 -0.75 4.32 4.15 1iurA2 LYS 16 HB2 0.05 0.10 -0.01 -0.04 1.87 1.97 1iurA2 LYS 16 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1iurA2 LYS 16 HG2 0.01 -0.23 -0.11 -0.04 1.46 1.10 1iurA2 LYS 16 HG3 0.02 0.10 -0.15 -0.04 1.46 1.39 1iurA2 LYS 16 HD2 0.03 0.05 -0.02 -0.04 1.69 1.70 1iurA2 LYS 16 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1iurA2 LYS 16 HE2 0.02 0.01 -0.09 -0.04 2.99 2.88 1iurA2 LYS 16 HE3 0.02 0.07 -0.04 -0.04 2.99 2.99 1iurA2 GLU 17 H 0.02 0.24 -0.32 -0.55 8.60 8.00 1iurA2 GLU 17 HA 0.03 0.13 0.54 -0.75 4.29 4.23 1iurA2 GLU 17 HB2 0.04 -0.07 0.11 -0.04 2.09 2.13 1iurA2 GLU 17 HB3 0.05 0.14 0.12 -0.04 1.99 2.26 1iurA2 GLU 17 HG2 0.06 0.03 -0.06 -0.04 2.34 2.32 1iurA2 GLU 17 HG3 0.04 -0.02 0.10 -0.04 2.34 2.42 1iurA2 VAL 18 H 0.01 0.37 -0.12 -0.55 8.24 7.95 1iurA2 VAL 18 HA 0.00 0.05 0.44 -0.75 4.13 3.87 1iurA2 VAL 18 HB 0.03 0.12 0.04 -0.04 2.12 2.26 1iurA2 VAL 18 HG13 -0.11 -0.00 0.00 -0.04 0.97 0.82 1iurA2 VAL 18 HG23 -0.13 0.00 -0.02 -0.04 0.95 0.76 1iurA2 THR 19 H 0.04 0.28 -0.48 -0.55 8.28 7.57 1iurA2 THR 19 HA 0.02 0.07 0.41 -0.75 4.39 4.14 1iurA2 THR 19 HB 0.06 0.13 0.01 -0.04 4.32 4.48 1iurA2 THR 19 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 1iurA2 SER 20 H 0.02 0.26 -0.53 -0.55 8.46 7.67 1iurA2 SER 20 HA 0.01 0.15 0.66 -0.75 4.49 4.55 1iurA2 SER 20 HB2 0.02 0.14 0.19 -0.04 3.95 4.26 1iurA2 SER 20 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.87 1iurA2 VAL 21 H 0.03 0.40 0.05 -0.55 8.24 8.16 1iurA2 VAL 21 HA 0.04 0.06 0.40 -0.75 4.13 3.88 1iurA2 VAL 21 HB 0.05 0.00 0.03 -0.04 2.12 2.17 1iurA2 VAL 21 HG13 0.04 -0.00 0.04 -0.04 0.97 1.02 1iurA2 VAL 21 HG23 0.03 0.01 0.08 -0.04 0.95 1.04 1iurA2 VAL 22 H 0.02 0.40 -0.31 -0.55 8.24 7.81 1iurA2 VAL 22 HA 0.14 0.03 0.38 -0.75 4.13 3.93 1iurA2 VAL 22 HB -0.03 0.07 0.08 -0.04 2.12 2.21 1iurA2 VAL 22 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.80 1iurA2 VAL 22 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 1iurA2 GLU 23 H 0.02 0.26 -0.33 -0.55 8.60 8.00 1iurA2 GLU 23 HA 0.03 0.08 0.44 -0.75 4.29 4.08 1iurA2 GLU 23 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 1iurA2 GLU 23 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 1iurA2 GLU 23 HG2 0.01 0.06 0.29 -0.04 2.34 2.66 1iurA2 GLU 23 HG3 0.03 0.09 -0.01 -0.04 2.34 2.41 1iurA2 GLN 24 H 0.06 0.32 -0.35 -0.55 8.47 7.95 1iurA2 GLN 24 HA 0.06 0.11 0.61 -0.75 4.36 4.39 1iurA2 GLN 24 HB2 0.05 0.02 0.11 -0.04 2.15 2.29 1iurA2 GLN 24 HB3 0.04 -0.05 0.01 -0.04 2.02 1.98 1iurA2 GLN 24 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.33 1iurA2 GLN 24 HG3 0.03 0.18 -0.02 -0.04 2.39 2.54 1iurA2 GLN 24 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 1iurA2 GLN 24 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 1iurA2 ALA 25 H 0.12 0.59 -0.06 -0.55 8.40 8.50 1iurA2 ALA 25 HA 0.06 0.03 0.50 -0.75 4.34 4.17 1iurA2 ALA 25 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 1iurA2 TRP 26 H 0.36 0.48 -0.13 -0.55 7.97 8.14 1iurA2 TRP 26 HA -0.00 0.04 0.34 -0.75 4.62 4.25 1iurA2 TRP 26 HB2 0.00 0.21 0.16 -0.04 3.23 3.56 1iurA2 TRP 26 HB3 -0.00 0.03 -0.09 -0.04 3.23 3.13 1iurA2 TRP 26 HD1 -0.00 0.02 -0.04 -0.04 7.22 7.15 1iurA2 TRP 26 HE1 0.00 0.02 -0.08 -0.04 10.20 10.11 1iurA2 TRP 26 HE3 0.00 0.03 0.01 -0.04 7.59 7.59 1iurA2 TRP 26 HZ2 0.02 -0.01 -0.31 -0.04 7.44 7.10 1iurA2 TRP 26 HZ3 0.01 -0.06 -0.03 -0.04 7.13 7.01 1iurA2 TRP 26 HH2 0.02 -0.04 0.05 -0.04 7.19 7.19 1iurA2 LYS 27 H 0.16 0.11 -0.80 -0.55 8.42 7.34 1iurA2 LYS 27 HA 0.09 0.01 0.31 -0.75 4.32 3.97 1iurA2 LYS 27 HB2 0.05 0.21 0.04 -0.04 1.87 2.12 1iurA2 LYS 27 HB3 0.04 -0.10 0.03 -0.04 1.79 1.72 1iurA2 LYS 27 HG2 0.10 0.24 0.12 -0.04 1.46 1.88 1iurA2 LYS 27 HG3 0.05 -0.09 0.09 -0.04 1.46 1.48 1iurA2 LYS 27 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1iurA2 LYS 27 HD3 0.08 0.00 0.01 -0.04 1.68 1.72 1iurA2 LYS 27 HE2 0.05 -0.06 0.00 -0.04 2.99 2.94 1iurA2 LYS 27 HE3 0.06 0.18 0.04 -0.04 2.99 3.23 1iurA2 LEU 28 H 0.01 0.39 -0.49 -0.55 8.37 7.73 1iurA2 LEU 28 HA -0.03 0.09 0.58 -0.75 4.35 4.24 1iurA2 LEU 28 HB2 -0.06 -0.03 -0.13 -0.04 1.64 1.38 1iurA2 LEU 28 HB3 -0.04 -0.22 -0.01 -0.04 1.64 1.34 1iurA2 LEU 28 HG 0.01 0.07 -0.05 -0.04 1.64 1.62 1iurA2 LEU 28 HD13 0.00 0.04 -0.19 -0.04 0.93 0.74 1iurA2 LEU 28 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1iurA2 PRO 29 HA -0.10 0.20 0.40 -0.51 4.44 4.42 1iurA2 PRO 29 HB2 -0.07 -0.05 0.13 -0.04 2.28 2.24 1iurA2 PRO 29 HB3 -0.06 0.12 0.15 -0.04 2.02 2.19 1iurA2 PRO 29 HG2 -0.05 -0.35 0.21 -0.04 2.03 1.79 1iurA2 PRO 29 HG3 -0.04 0.12 0.14 -0.04 2.03 2.21 1iurA2 PRO 29 HD2 -0.04 0.01 0.22 -0.04 3.68 3.83 1iurA2 PRO 29 HD3 -0.04 0.26 0.21 -0.04 3.65 4.04 1iurA2 GLU 30 H -0.08 -0.11 0.09 -0.55 8.60 7.95 1iurA2 GLU 30 HA -0.16 0.18 0.45 -0.75 4.29 4.00 1iurA2 GLU 30 HB2 -0.11 0.01 0.04 -0.04 2.09 1.99 1iurA2 GLU 30 HB3 -0.14 0.28 -0.13 -0.04 1.99 1.97 1iurA2 GLU 30 HG2 -0.07 -0.09 -0.05 -0.04 2.34 2.09 1iurA2 GLU 30 HG3 -0.07 0.01 -0.09 -0.04 2.34 2.15 1iurA2 SER 31 H -0.06 0.13 0.18 -0.55 8.46 8.16 1iurA2 SER 31 HA -0.04 0.14 0.41 -0.75 4.49 4.25 1iurA2 SER 31 HB2 -0.03 0.09 0.01 -0.04 3.95 3.98 1iurA2 SER 31 HB3 -0.03 0.08 0.14 -0.04 3.93 4.07 1iurA2 GLU 32 H -0.04 0.04 -0.04 -0.55 8.60 8.01 1iurA2 GLU 32 HA -0.02 0.19 0.61 -0.75 4.29 4.31 1iurA2 GLU 32 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1iurA2 GLU 32 HB3 -0.01 0.09 0.00 -0.04 1.99 2.02 1iurA2 GLU 32 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1iurA2 GLU 32 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.32 1iurA2 ARG 33 H -0.06 -0.12 -0.57 -0.55 8.46 7.15 1iurA2 ARG 33 HA -0.04 0.19 0.43 -0.75 4.34 4.17 1iurA2 ARG 33 HB2 -0.14 0.03 -0.38 -0.04 1.90 1.37 1iurA2 ARG 33 HB3 -0.16 -0.05 -0.06 -0.04 1.80 1.49 1iurA2 ARG 33 HG2 -0.09 -0.11 -0.26 -0.04 1.67 1.17 1iurA2 ARG 33 HG3 -0.35 0.28 -0.17 -0.04 1.67 1.39 1iurA2 ARG 33 HD2 -0.15 -0.14 -0.52 -0.04 3.22 2.37 1iurA2 ARG 33 HD3 -0.39 -0.02 -0.19 -0.04 3.22 2.58 1iurA2 LYS 34 H -0.07 0.67 -0.04 -0.55 8.42 8.43 1iurA2 LYS 34 HA -0.03 0.00 0.38 -0.75 4.32 3.92 1iurA2 LYS 34 HB2 -0.05 0.23 0.12 -0.04 1.87 2.14 1iurA2 LYS 34 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.68 1iurA2 LYS 34 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 1iurA2 LYS 34 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.37 1iurA2 LYS 34 HD2 -0.09 0.01 0.01 -0.04 1.69 1.58 1iurA2 LYS 34 HD3 -0.08 0.23 0.06 -0.04 1.68 1.84 1iurA2 LYS 34 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1iurA2 LYS 34 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1iurA2 LYS 35 H -0.02 0.19 -0.93 -0.55 8.42 7.11 1iurA2 LYS 35 HA 0.01 0.03 0.35 -0.75 4.32 3.96 1iurA2 LYS 35 HB2 -0.00 0.24 0.06 -0.04 1.87 2.13 1iurA2 LYS 35 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.72 1iurA2 LYS 35 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1iurA2 LYS 35 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1iurA2 LYS 35 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 1iurA2 LYS 35 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1iurA2 LYS 35 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 1iurA2 LYS 35 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1iurA2 ILE 36 H 0.02 0.59 -0.32 -0.55 8.25 7.99 1iurA2 ILE 36 HA 0.05 0.13 0.72 -0.75 4.18 4.32 1iurA2 ILE 36 HB 0.06 0.10 0.09 -0.04 1.89 2.10 1iurA2 ILE 36 HG12 0.04 -0.01 0.00 -0.04 1.49 1.49 1iurA2 ILE 36 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.09 1iurA2 ILE 36 HG23 0.06 0.00 -0.04 -0.04 0.93 0.91 1iurA2 ILE 36 HD13 0.02 -0.02 0.13 -0.04 0.88 0.96 1iurA2 ILE 37 H 0.04 0.23 -0.05 -0.55 8.25 7.93 1iurA2 ILE 37 HA 0.10 0.13 0.64 -0.75 4.18 4.29 1iurA2 ILE 37 HB 0.05 0.01 0.09 -0.04 1.89 2.00 1iurA2 ILE 37 HG12 0.16 0.04 -0.04 -0.04 1.49 1.60 1iurA2 ILE 37 HG13 0.14 -0.01 -0.10 -0.04 1.21 1.20 1iurA2 ILE 37 HG23 0.14 0.01 -0.06 -0.04 0.93 0.98 1iurA2 ILE 37 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 1iurA2 ARG 38 H 0.04 0.81 0.13 -0.55 8.46 8.89 1iurA2 ARG 38 HA 0.06 0.04 0.43 -0.75 4.34 4.13 1iurA2 ARG 38 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 1iurA2 ARG 38 HB3 0.02 0.03 -0.03 -0.04 1.80 1.78 1iurA2 ARG 38 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.62 1iurA2 ARG 38 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.61 1iurA2 ARG 38 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.11 1iurA2 ARG 38 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 1iurA2 ARG 39 H 0.06 0.17 -0.55 -0.55 8.46 7.59 1iurA2 ARG 39 HA 0.06 0.10 0.38 -0.75 4.34 4.14 1iurA2 ARG 39 HB2 0.04 0.17 0.11 -0.04 1.90 2.19 1iurA2 ARG 39 HB3 0.06 0.02 0.06 -0.04 1.80 1.90 1iurA2 ARG 39 HG2 0.05 -0.04 -0.21 -0.04 1.67 1.43 1iurA2 ARG 39 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.64 1iurA2 ARG 39 HD2 0.04 0.07 0.02 -0.04 3.22 3.30 1iurA2 ARG 39 HD3 0.06 -0.03 -0.08 -0.04 3.22 3.13 1iurA2 LEU 40 H 0.10 0.29 -0.30 -0.55 8.37 7.92 1iurA2 LEU 40 HA 0.20 0.06 0.42 -0.75 4.35 4.28 1iurA2 LEU 40 HB2 0.09 0.18 0.17 -0.04 1.64 2.04 1iurA2 LEU 40 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.61 1iurA2 LEU 40 HG 0.09 -0.02 0.03 -0.04 1.64 1.69 1iurA2 LEU 40 HD13 0.35 -0.02 -0.00 -0.04 0.93 1.22 1iurA2 LEU 40 HD23 0.11 0.00 -0.03 -0.04 0.89 0.92 1iurA2 TYR 41 H 0.20 0.41 -0.37 -0.55 8.29 7.98 1iurA2 TYR 41 HA -0.11 0.04 0.43 -0.75 4.56 4.17 1iurA2 TYR 41 HB2 0.06 0.18 0.11 -0.04 3.06 3.37 1iurA2 TYR 41 HB3 0.09 0.03 0.07 -0.04 2.98 3.12 1iurA2 TYR 41 HD2 0.19 0.03 -0.22 -0.04 7.15 7.10 1iurA2 TYR 41 HE2 0.26 -0.02 -0.03 -0.04 6.85 7.02 1iurA2 LEU 42 H 0.21 0.43 -0.35 -0.55 8.37 8.11 1iurA2 LEU 42 HA 0.26 0.10 0.66 -0.75 4.35 4.61 1iurA2 LEU 42 HB2 0.10 0.13 0.11 -0.04 1.64 1.94 1iurA2 LEU 42 HB3 0.08 -0.06 0.18 -0.04 1.64 1.81 1iurA2 LEU 42 HG 0.19 -0.01 -0.02 -0.04 1.64 1.76 1iurA2 LEU 42 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1iurA2 LEU 42 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.97 1iurA2 LYS 43 H 0.11 0.08 -0.84 -0.55 8.42 7.22 1iurA2 LYS 43 HA -0.01 0.19 0.91 -0.75 4.32 4.65 1iurA2 LYS 43 HB2 0.02 0.18 -0.03 -0.04 1.87 1.99 1iurA2 LYS 43 HB3 0.05 -0.04 0.09 -0.04 1.79 1.85 1iurA2 LYS 43 HG2 -0.20 -0.03 0.06 -0.04 1.46 1.26 1iurA2 LYS 43 HG3 -0.08 -0.02 -0.01 -0.04 1.46 1.30 1iurA2 LYS 43 HD2 -0.10 -0.04 -0.08 -0.04 1.69 1.44 1iurA2 LYS 43 HD3 -0.36 0.03 -0.19 -0.04 1.68 1.12 1iurA2 LYS 43 HE2 -1.01 -0.05 -0.09 -0.04 2.99 1.80 1iurA2 LYS 43 HE3 -0.55 0.01 -0.07 -0.04 2.99 2.34 1iurA2 TRP 44 H 0.13 0.37 -0.02 -0.55 7.97 7.90 1iurA2 TRP 44 HA -0.05 0.14 0.65 -0.75 4.62 4.62 1iurA2 TRP 44 HB2 -0.40 0.22 0.16 -0.04 3.23 3.17 1iurA2 TRP 44 HB3 -0.29 -0.06 0.21 -0.04 3.23 3.04 1iurA2 TRP 44 HD1 -0.10 0.08 0.04 -0.04 7.22 7.19 1iurA2 TRP 44 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.06 1iurA2 TRP 44 HE3 -0.03 -0.04 0.03 -0.04 7.59 7.50 1iurA2 TRP 44 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 1iurA2 TRP 44 HZ3 -0.01 -0.05 -0.21 -0.04 7.13 6.82 1iurA2 TRP 44 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 1iurA2 HIS 45 H 0.17 0.19 -0.82 -0.55 8.41 7.41 1iurA2 HIS 45 HA 0.38 0.18 0.57 -0.75 4.63 5.00 1iurA2 HIS 45 HB2 0.13 0.10 -0.08 -0.04 3.26 3.37 1iurA2 HIS 45 HB3 0.09 -0.20 -0.01 -0.04 3.20 3.05 1iurA2 HIS 45 HD2 0.28 0.16 0.01 -0.04 6.97 7.39 1iurA2 HIS 45 HE1 0.07 0.00 0.01 -0.04 7.75 7.78 1iurA2 PRO 46 HA 0.12 0.09 0.33 -0.51 4.44 4.47 1iurA2 PRO 46 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 1iurA2 PRO 46 HB3 0.09 0.03 0.10 -0.04 2.02 2.19 1iurA2 PRO 46 HG2 -0.07 0.04 0.08 -0.04 2.03 2.05 1iurA2 PRO 46 HG3 0.13 -0.02 0.02 -0.04 2.03 2.12 1iurA2 PRO 46 HD2 -0.37 0.05 0.21 -0.04 3.68 3.54 1iurA2 PRO 46 HD3 0.26 0.36 0.31 -0.04 3.65 4.54 1iurA2 ASP 47 H 0.21 0.07 -0.16 -0.55 8.40 7.98 1iurA2 ASP 47 HA 0.10 0.11 0.39 -0.75 4.63 4.48 1iurA2 ASP 47 HB2 0.28 -0.07 0.08 -0.04 2.71 2.96 1iurA2 ASP 47 HB3 0.16 0.05 -0.08 -0.04 2.70 2.79 1iurA2 LYS 48 H 0.26 -0.07 -0.30 -0.55 8.42 7.76 1iurA2 LYS 48 HA 0.03 0.02 0.33 -0.75 4.32 3.95 1iurA2 LYS 48 HB2 0.11 0.06 -0.01 -0.04 1.87 1.99 1iurA2 LYS 48 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 1iurA2 LYS 48 HG2 -0.04 -0.12 -0.01 -0.04 1.46 1.25 1iurA2 LYS 48 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.37 1iurA2 LYS 48 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 1iurA2 LYS 48 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1iurA2 LYS 48 HE2 -0.08 0.04 0.00 -0.04 2.99 2.91 1iurA2 LYS 48 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1iurA2 ASN 49 H 0.08 0.26 -0.52 -0.55 8.53 7.80 1iurA2 ASN 49 HA -0.03 0.05 0.45 -0.75 4.76 4.47 1iurA2 ASN 49 HB2 0.04 0.11 0.01 -0.04 2.88 3.00 1iurA2 ASN 49 HB3 -0.01 -0.18 -0.16 -0.04 2.79 2.40 1iurA2 ASN 49 HD21 -0.00 0.03 -0.30 -0.04 7.03 6.71 1iurA2 ASN 49 HD22 -0.34 -0.02 -0.06 -0.04 7.74 7.29 1iurA2 PRO 50 HA -0.01 0.10 0.38 -0.51 4.44 4.41 1iurA2 PRO 50 HB2 -0.02 -0.08 0.14 -0.04 2.28 2.28 1iurA2 PRO 50 HB3 -0.02 0.02 0.10 -0.04 2.02 2.09 1iurA2 PRO 50 HG2 -0.04 -0.00 0.10 -0.04 2.03 2.05 1iurA2 PRO 50 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 1iurA2 PRO 50 HD2 -0.05 0.02 0.15 -0.04 3.68 3.76 1iurA2 PRO 50 HD3 -0.05 0.19 0.22 -0.04 3.65 3.97 1iurA2 GLU 51 H -0.02 0.12 -0.11 -0.55 8.60 8.05 1iurA2 GLU 51 HA -0.00 0.14 0.52 -0.75 4.29 4.19 1iurA2 GLU 51 HB2 -0.03 -0.07 0.02 -0.04 2.09 1.97 1iurA2 GLU 51 HB3 -0.01 0.18 -0.02 -0.04 1.99 2.10 1iurA2 GLU 51 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.12 1iurA2 GLU 51 HG3 -0.03 -0.03 0.15 -0.04 2.34 2.39 1iurA2 ASN 52 H -0.01 0.31 -0.09 -0.55 8.53 8.20 1iurA2 ASN 52 HA -0.14 -0.00 0.49 -0.75 4.76 4.36 1iurA2 ASN 52 HB2 0.03 -0.26 0.13 -0.04 2.88 2.74 1iurA2 ASN 52 HB3 -0.02 0.34 0.09 -0.04 2.79 3.16 1iurA2 ASN 52 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.96 1iurA2 ASN 52 HD22 -0.00 0.12 -0.10 -0.04 7.74 7.72 1iurA2 HIS 53 H -0.45 0.21 0.16 -0.55 8.41 7.78 1iurA2 HIS 53 HA 0.04 0.23 0.78 -0.75 4.63 4.93 1iurA2 HIS 53 HB2 0.02 0.06 0.12 -0.04 3.26 3.42 1iurA2 HIS 53 HB3 0.02 0.07 0.06 -0.04 3.20 3.31 1iurA2 HIS 53 HD2 0.02 0.06 0.01 -0.04 6.97 7.01 1iurA2 HIS 53 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1iurA2 ASP 54 H -0.02 -0.03 0.04 -0.55 8.40 7.84 1iurA2 ASP 54 HA 0.15 0.27 0.89 -0.75 4.63 5.19 1iurA2 ASP 54 HB2 0.21 -0.00 0.08 -0.04 2.71 2.95 1iurA2 ASP 54 HB3 0.07 0.04 0.02 -0.04 2.70 2.79 1iurA2 ILE 55 H 0.05 0.00 0.05 -0.55 8.25 7.80 1iurA2 ILE 55 HA 0.09 0.14 0.44 -0.75 4.18 4.10 1iurA2 ILE 55 HB 0.13 0.01 0.07 -0.04 1.89 2.06 1iurA2 ILE 55 HG12 0.06 0.10 0.06 -0.04 1.49 1.67 1iurA2 ILE 55 HG13 0.04 -0.15 0.11 -0.04 1.21 1.17 1iurA2 ILE 55 HG23 0.26 0.03 -0.02 -0.04 0.93 1.16 1iurA2 ILE 55 HD13 0.00 0.01 0.10 -0.04 0.88 0.95 1iurA2 ALA 56 H 0.17 0.09 -0.30 -0.55 8.40 7.81 1iurA2 ALA 56 HA 0.57 0.12 0.42 -0.75 4.34 4.70 1iurA2 ALA 56 HB3 0.24 0.11 -0.03 -0.04 1.41 1.69 1iurA2 ASN 57 H 0.14 0.07 -0.45 -0.55 8.53 7.75 1iurA2 ASN 57 HA 0.12 0.07 0.39 -0.75 4.76 4.60 1iurA2 ASN 57 HB2 0.08 0.27 0.16 -0.04 2.88 3.36 1iurA2 ASN 57 HB3 0.06 0.03 0.05 -0.04 2.79 2.89 1iurA2 ASN 57 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.01 1iurA2 ASN 57 HD22 -0.06 0.00 0.04 -0.04 7.74 7.68 1iurA2 GLU 58 H 0.06 0.44 -0.36 -0.55 8.60 8.18 1iurA2 GLU 58 HA -0.01 0.03 0.41 -0.75 4.29 3.98 1iurA2 GLU 58 HB2 0.01 0.27 0.20 -0.04 2.09 2.53 1iurA2 GLU 58 HB3 -0.05 0.03 0.09 -0.04 1.99 2.02 1iurA2 GLU 58 HG2 -0.06 -0.04 -0.01 -0.04 2.34 2.18 1iurA2 GLU 58 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.33 1iurA2 VAL 59 H -0.15 0.42 -0.15 -0.55 8.24 7.81 1iurA2 VAL 59 HA -0.32 -0.01 0.47 -0.75 4.13 3.52 1iurA2 VAL 59 HB -1.06 0.16 0.11 -0.04 2.12 1.29 1iurA2 VAL 59 HG13 -1.42 -0.03 0.02 -0.04 0.97 -0.51 1iurA2 VAL 59 HG23 -1.00 0.06 0.08 -0.04 0.95 0.05 1iurA2 PHE 60 H 0.02 0.47 -0.27 -0.55 8.34 8.01 1iurA2 PHE 60 HA -0.16 0.03 0.50 -0.75 4.62 4.24 1iurA2 PHE 60 HB2 -0.06 0.27 0.18 -0.04 3.15 3.50 1iurA2 PHE 60 HB3 -0.08 -0.01 0.01 -0.04 3.06 2.94 1iurA2 PHE 60 HD2 -0.12 -0.03 0.07 -0.04 7.28 7.15 1iurA2 PHE 60 HE2 -0.58 -0.06 -0.01 -0.04 7.38 6.68 1iurA2 PHE 60 HZ -0.77 0.05 0.02 -0.04 7.32 6.57 1iurA2 LYS 61 H 0.07 0.62 -0.14 -0.55 8.42 8.42 1iurA2 LYS 61 HA 0.05 0.02 0.43 -0.75 4.32 4.07 1iurA2 LYS 61 HB2 0.02 0.18 0.21 -0.04 1.87 2.24 1iurA2 LYS 61 HB3 0.03 -0.05 0.03 -0.04 1.79 1.75 1iurA2 LYS 61 HG2 0.02 0.20 0.10 -0.04 1.46 1.75 1iurA2 LYS 61 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 1iurA2 LYS 61 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1iurA2 LYS 61 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 1iurA2 LYS 61 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1iurA2 LYS 61 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1iurA2 HIS 62 H 0.06 0.33 -0.29 -0.55 8.41 7.96 1iurA2 HIS 62 HA -0.03 0.10 0.62 -0.75 4.63 4.56 1iurA2 HIS 62 HB2 -0.08 0.04 0.10 -0.04 3.26 3.28 1iurA2 HIS 62 HB3 -0.13 0.07 0.10 -0.04 3.20 3.20 1iurA2 HIS 62 HD2 -0.10 -0.03 -0.02 -0.04 6.97 6.78 1iurA2 HIS 62 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.68 1iurA2 LEU 63 H -0.06 0.51 -0.06 -0.55 8.37 8.21 1iurA2 LEU 63 HA -0.16 0.01 0.40 -0.75 4.35 3.85 1iurA2 LEU 63 HB2 -0.27 0.25 0.19 -0.04 1.64 1.77 1iurA2 LEU 63 HB3 -0.13 0.05 0.09 -0.04 1.64 1.61 1iurA2 LEU 63 HG -0.04 -0.05 0.06 -0.04 1.64 1.57 1iurA2 LEU 63 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.67 1iurA2 LEU 63 HD23 -0.20 0.01 -0.15 -0.04 0.89 0.51 1iurA2 GLN 64 H 0.07 0.51 -0.29 -0.55 8.47 8.21 1iurA2 GLN 64 HA 0.14 0.08 0.59 -0.75 4.36 4.41 1iurA2 GLN 64 HB2 0.11 -0.06 0.06 -0.04 2.15 2.22 1iurA2 GLN 64 HB3 0.19 0.04 0.09 -0.04 2.02 2.30 1iurA2 GLN 64 HG2 0.08 0.11 0.14 -0.04 2.40 2.69 1iurA2 GLN 64 HG3 0.06 -0.03 -0.07 -0.04 2.39 2.30 1iurA2 GLN 64 HE21 0.18 0.20 -0.06 -0.04 6.97 7.24 1iurA2 GLN 64 HE22 -0.10 -0.08 -0.11 -0.04 7.69 7.36 1iurA2 ASN 65 H 0.02 0.30 -0.23 -0.55 8.53 8.08 1iurA2 ASN 65 HA 0.03 0.03 0.48 -0.75 4.76 4.54 1iurA2 ASN 65 HB2 0.06 0.26 0.25 -0.04 2.88 3.41 1iurA2 ASN 65 HB3 0.07 0.03 0.10 -0.04 2.79 2.95 1iurA2 ASN 65 HD21 0.03 0.01 -0.17 -0.04 7.03 6.86 1iurA2 ASN 65 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 1iurA2 GLU 66 H -0.13 0.53 -0.29 -0.55 8.60 8.16 1iurA2 GLU 66 HA -0.16 0.04 0.41 -0.75 4.29 3.82 1iurA2 GLU 66 HB2 -0.19 0.14 0.09 -0.04 2.09 2.08 1iurA2 GLU 66 HB3 -0.18 -0.05 -0.01 -0.04 1.99 1.71 1iurA2 GLU 66 HG2 -0.35 -0.05 -0.01 -0.04 2.34 1.89 1iurA2 GLU 66 HG3 -0.87 0.06 0.02 -0.04 2.34 1.51 1iurA2 ILE 67 H 0.02 0.27 -0.52 -0.55 8.25 7.46 1iurA2 ILE 67 HA 0.21 0.07 0.45 -0.75 4.18 4.16 1iurA2 ILE 67 HB 0.12 0.06 0.22 -0.04 1.89 2.25 1iurA2 ILE 67 HG12 0.19 -0.06 0.06 -0.04 1.49 1.64 1iurA2 ILE 67 HG13 0.11 0.25 0.23 -0.04 1.21 1.76 1iurA2 ILE 67 HG23 0.22 -0.01 -0.04 -0.04 0.93 1.05 1iurA2 ILE 67 HD13 0.20 -0.01 0.05 -0.04 0.88 1.08 1iurA2 ASN 68 H 0.07 0.37 0.04 -0.55 8.53 8.47 1iurA2 ASN 68 HA 0.09 0.02 0.35 -0.75 4.76 4.46 1iurA2 ASN 68 HB2 0.04 -0.00 0.04 -0.04 2.88 2.91 1iurA2 ASN 68 HB3 0.06 0.01 0.11 -0.04 2.79 2.93 1iurA2 ASN 68 HD21 0.01 -0.03 -0.36 -0.04 7.03 6.61 1iurA2 ASN 68 HD22 0.02 0.01 0.06 -0.04 7.74 7.78 1iurA2 ARG 69 H -0.02 0.29 -0.66 -0.55 8.46 7.51 1iurA2 ARG 69 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1iurA2 ARG 69 HB2 -0.04 0.14 0.12 -0.04 1.90 2.07 1iurA2 ARG 69 HB3 -0.14 0.13 0.12 -0.04 1.80 1.88 1iurA2 ARG 69 HG2 -0.13 0.00 -0.20 -0.04 1.67 1.30 1iurA2 ARG 69 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 1iurA2 ARG 69 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 1iurA2 ARG 69 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 1iurA2 LEU 70 H -0.24 0.47 -0.12 -0.55 8.37 7.93 1iurA2 LEU 70 HA -0.28 0.10 0.76 -0.75 4.35 4.18 1iurA2 LEU 70 HB2 -1.66 0.11 0.18 -0.04 1.64 0.23 1iurA2 LEU 70 HB3 -1.79 -0.01 0.01 -0.04 1.64 -0.18 1iurA2 LEU 70 HG -0.58 -0.00 -0.03 -0.04 1.64 0.99 1iurA2 LEU 70 HD13 -1.21 -0.01 -0.04 -0.04 0.93 -0.37 1iurA2 LEU 70 HD23 -0.50 0.00 -0.02 -0.04 0.89 0.33 1iurA2 GLU 71 H 0.12 0.86 0.16 -0.55 8.60 9.20 1iurA2 GLU 71 HA 0.50 0.06 0.35 -0.75 4.29 4.45 1iurA2 GLU 71 HB2 0.31 0.17 -0.05 -0.04 2.09 2.48 1iurA2 GLU 71 HB3 0.20 -0.02 -0.08 -0.04 1.99 2.04 1iurA2 GLU 71 HG2 0.28 0.02 0.05 -0.04 2.34 2.66 1iurA2 GLU 71 HG3 0.21 -0.04 -0.03 -0.04 2.34 2.45 1iurA2 LYS 72 H 0.09 0.31 -0.63 -0.55 8.42 7.64 1iurA2 LYS 72 HA 0.13 0.08 0.66 -0.75 4.32 4.43 1iurA2 LYS 72 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 1iurA2 LYS 72 HB3 0.03 0.10 0.15 -0.04 1.79 2.03 1iurA2 LYS 72 HG2 0.02 0.01 -0.06 -0.04 1.46 1.38 1iurA2 LYS 72 HG3 0.04 -0.09 -0.02 -0.04 1.46 1.34 1iurA2 LYS 72 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 1iurA2 LYS 72 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1iurA2 LYS 72 HE2 0.01 0.08 0.00 -0.04 2.99 3.05 1iurA2 LYS 72 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 1iurA2 GLN 73 H 0.03 0.34 -0.01 -0.55 8.47 8.28 1iurA2 GLN 73 HA 0.04 -0.06 0.42 -0.75 4.36 4.01 1iurA2 GLN 73 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.18 1iurA2 GLN 73 HB3 -0.02 0.05 0.20 -0.04 2.02 2.21 1iurA2 GLN 73 HG2 -0.10 0.13 0.23 -0.04 2.40 2.62 1iurA2 GLN 73 HG3 -0.02 0.15 0.17 -0.04 2.39 2.64 1iurA2 GLN 73 HE21 0.05 0.10 -0.40 -0.04 6.97 6.68 1iurA2 GLN 73 HE22 0.00 -0.03 -0.10 -0.04 7.69 7.52 1iurA2 ALA 74 H 0.14 0.48 -0.42 -0.55 8.40 8.05 1iurA2 ALA 74 HA 0.13 0.06 0.46 -0.75 4.34 4.23 1iurA2 ALA 74 HB3 0.33 -0.02 0.01 -0.04 1.41 1.69 1iurA2 PHE 75 H 0.26 0.15 -0.44 -0.55 8.34 7.75 1iurA2 PHE 75 HA 0.05 0.06 0.53 -0.75 4.62 4.51 1iurA2 PHE 75 HB2 0.07 0.34 0.28 -0.04 3.15 3.79 1iurA2 PHE 75 HB3 0.04 -0.12 0.21 -0.04 3.06 3.15 1iurA2 PHE 75 HD2 0.04 0.06 -0.08 -0.04 7.28 7.26 1iurA2 PHE 75 HE2 0.02 -0.04 -0.00 -0.04 7.38 7.31 1iurA2 PHE 75 HZ 0.01 -0.05 0.00 -0.04 7.32 7.25 1iurA2 LEU 76 H 0.23 0.37 0.12 -0.55 8.37 8.54 1iurA2 LEU 76 HA 0.15 0.02 0.38 -0.75 4.35 4.15 1iurA2 LEU 76 HB2 0.07 -0.01 0.15 -0.04 1.64 1.81 1iurA2 LEU 76 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 1iurA2 LEU 76 HG 0.03 -0.00 0.03 -0.04 1.64 1.65 1iurA2 LEU 76 HD13 0.01 0.02 0.08 -0.04 0.93 1.00 1iurA2 LEU 76 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1iurA2 ASP 77 H 0.08 0.07 -0.04 -0.55 8.40 7.96 1iurA2 ASP 77 HA 0.04 0.03 0.34 -0.75 4.63 4.29 1iurA2 ASP 77 HB2 0.06 0.14 -0.49 -0.04 2.71 2.38 1iurA2 ASP 77 HB3 0.04 0.03 0.28 -0.04 2.70 3.01 1iurA2 GLN 78 H 0.02 0.12 0.01 -0.55 8.47 8.08 1iurA2 GLN 78 HA 0.01 0.16 0.80 -0.75 4.36 4.58 1iurA2 GLN 78 HB2 0.01 -0.07 -0.03 -0.04 2.15 2.02 1iurA2 GLN 78 HB3 0.01 -0.04 -0.07 -0.04 2.02 1.87 1iurA2 GLN 78 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.30 1iurA2 GLN 78 HG3 0.03 0.36 -0.69 -0.04 2.39 2.04 1iurA2 GLN 78 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1iurA2 GLN 78 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.59 1iurA2 ASN 79 H 0.00 0.27 0.15 -0.55 8.53 8.40 1iurA2 ASN 79 HA -0.01 0.12 0.82 -0.75 4.76 4.94 1iurA2 ASN 79 HB2 -0.00 -0.02 -0.20 -0.04 2.88 2.61 1iurA2 ASN 79 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.72 1iurA2 ASN 79 HD21 -0.01 0.04 -0.02 -0.04 7.03 6.99 1iurA2 ASN 79 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.70 1iurA2 ALA 80 H -0.01 0.14 0.16 -0.55 8.40 8.14 1iurA2 ALA 80 HA -0.01 0.13 0.83 -0.75 4.34 4.54 1iurA2 ALA 80 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1iurA2 ASP 81 H -0.01 0.02 0.17 -0.55 8.40 8.04 1iurA2 ASP 81 HA -0.01 0.15 0.56 -0.75 4.63 4.58 1iurA2 ASP 81 HB2 -0.01 0.05 -0.36 -0.04 2.71 2.35 1iurA2 ASP 81 HB3 -0.00 -0.04 -0.01 -0.04 2.70 2.61 1iurA2 ARG 82 H -0.01 0.03 0.22 -0.55 8.46 8.14 1iurA2 ARG 82 HA -0.00 0.21 0.75 -0.75 4.34 4.54 1iurA2 ARG 82 HB2 -0.00 -0.07 0.20 -0.04 1.90 1.98 1iurA2 ARG 82 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1iurA2 ARG 82 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 1iurA2 ARG 82 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 1iurA2 ARG 82 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1iurA2 ARG 82 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 1iurA2 ALA 83 H -0.01 0.02 0.20 -0.55 8.40 8.06 1iurA2 ALA 83 HA -0.01 0.29 0.82 -0.75 4.34 4.68 1iurA2 ALA 83 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 1iurA2 SER 84 H -0.04 0.24 0.02 -0.55 8.46 8.14 1iurA2 SER 84 HA -0.06 0.05 0.63 -0.75 4.49 4.36 1iurA2 SER 84 HB2 -0.04 0.05 -0.33 -0.04 3.95 3.59 1iurA2 SER 84 HB3 -0.07 0.09 0.13 -0.04 3.93 4.04 1iurA2 ARG 85 H -0.08 0.19 0.02 -0.55 8.46 8.04 1iurA2 ARG 85 HA -0.28 0.27 0.83 -0.75 4.34 4.41 1iurA2 ARG 85 HB2 -0.06 -0.03 0.05 -0.04 1.90 1.82 1iurA2 ARG 85 HB3 -0.07 0.05 0.19 -0.04 1.80 1.92 1iurA2 ARG 85 HG2 -0.01 0.02 0.00 -0.04 1.67 1.64 1iurA2 ARG 85 HG3 -0.07 0.07 0.01 -0.04 1.67 1.64 1iurA2 ARG 85 HD2 -0.04 -0.11 -0.19 -0.04 3.22 2.85 1iurA2 ARG 85 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.14 1iurA2 ARG 86 H -0.17 0.05 -0.25 -0.55 8.46 7.54 1iurA2 ARG 86 HA -0.10 0.22 0.83 -0.75 4.34 4.54 1iurA2 ARG 86 HB2 -0.07 -0.08 0.03 -0.04 1.90 1.74 1iurA2 ARG 86 HB3 -0.07 0.04 -0.03 -0.04 1.80 1.70 1iurA2 ARG 86 HG2 -0.04 0.04 0.07 -0.04 1.67 1.69 1iurA2 ARG 86 HG3 -0.04 0.00 -0.03 -0.04 1.67 1.57 1iurA2 ARG 86 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 1iurA2 ARG 86 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.06 1iurA2 THR 87 H -0.19 0.08 0.02 -0.55 8.28 7.64 1iurA2 THR 87 HA -0.09 0.17 0.84 -0.75 4.39 4.55 1iurA2 THR 87 HB -0.06 0.01 0.02 -0.04 4.32 4.25 1iurA2 THR 87 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 1iurA2 PHE 88 H 0.10 0.14 0.00 -0.55 8.34 8.04 1iurA2 PHE 88 HA -0.00 0.24 0.59 -0.75 4.62 4.69 1iurA2 PHE 88 HB2 -0.00 0.01 0.06 -0.04 3.15 3.18 1iurA2 PHE 88 HB3 -0.00 0.03 0.05 -0.04 3.06 3.10 1iurA2 PHE 88 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 1iurA2 PHE 88 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1iurA2 PHE 88 HZ 0.00 0.00 -0.06 -0.04 7.32 7.23