============================================================================= 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 0.900 163.901 25.265 -4.767 -99.200 -91.000 HIS 3 0.900 159.981 31.359 -2.998 -99.200 -91.000 HIS 4 0.900 154.472 29.237 -0.255 -99.200 -91.000 HIS 5 0.900 154.518 33.424 -6.367 -99.200 -91.000 HIS 6 0.900 147.084 33.426 -4.965 -99.200 -91.000 HIS 7 0.900 144.758 28.225 -9.553 -99.200 -91.000 TRP 26 1.040 154.134 -1.428 11.650 -99.200 -91.000 TRP6 26 1.020 155.259 -1.877 9.626 -99.200 -91.000 TYR 41 0.840 158.326 -5.499 -3.678 -99.200 -91.000 TRP 44 1.040 151.990 1.100 -5.455 -99.200 -91.000 TRP6 44 1.020 151.633 2.901 -6.936 -99.200 -91.000 HIS 45 0.900 157.505 -5.878 -10.221 -99.200 -91.000 HIS 53 0.900 161.566 2.396 -15.865 -99.200 -91.000 PHE 60 1.000 158.693 -1.746 -6.612 -99.200 -91.000 HIS 62 0.900 157.151 7.433 0.832 -99.200 -91.000 PHE 75 1.000 163.673 -7.893 14.500 -99.200 -91.000 PHE 88 1.000 179.078 15.148 12.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iurA3 MET 1 HA 0.02 -0.03 0.18 -0.75 4.52 3.94 1iurA3 MET 1 HB2 0.06 0.01 -0.05 -0.04 2.15 2.13 1iurA3 MET 1 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 1iurA3 MET 1 HG2 0.08 -0.05 0.13 -0.04 2.63 2.75 1iurA3 MET 1 HG3 0.18 0.02 0.03 -0.04 2.56 2.75 1iurA3 MET 1 HE3 0.02 0.01 0.04 -0.04 2.10 2.13 1iurA3 HIS 2 H 0.18 0.11 0.11 -0.55 8.41 8.26 1iurA3 HIS 2 HA 0.03 0.08 0.55 -0.75 4.63 4.54 1iurA3 HIS 2 HB2 -0.02 -0.02 0.18 -0.04 3.26 3.37 1iurA3 HIS 2 HB3 -0.06 0.01 -0.00 -0.04 3.20 3.10 1iurA3 HIS 2 HD2 -0.07 -0.00 -0.00 -0.04 6.97 6.85 1iurA3 HIS 2 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1iurA3 HIS 3 H 0.18 0.07 0.08 -0.55 8.41 8.20 1iurA3 HIS 3 HA 0.06 0.23 0.89 -0.75 4.63 5.06 1iurA3 HIS 3 HB2 -0.04 -0.06 0.02 -0.04 3.26 3.14 1iurA3 HIS 3 HB3 -0.26 0.02 -0.06 -0.04 3.20 2.86 1iurA3 HIS 3 HD2 -0.07 -0.01 -0.02 -0.04 6.97 6.83 1iurA3 HIS 3 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 1iurA3 HIS 4 H -0.34 0.22 0.14 -0.55 8.41 7.89 1iurA3 HIS 4 HA -0.09 0.16 0.78 -0.75 4.63 4.72 1iurA3 HIS 4 HB2 -0.05 -0.01 -0.10 -0.04 3.26 3.06 1iurA3 HIS 4 HB3 -0.05 0.09 -0.21 -0.04 3.20 2.99 1iurA3 HIS 4 HD2 -0.05 0.01 -0.16 -0.04 6.97 6.73 1iurA3 HIS 4 HE1 -0.12 0.00 0.01 -0.04 7.75 7.60 1iurA3 HIS 5 H 0.04 0.18 0.04 -0.55 8.41 8.12 1iurA3 HIS 5 HA -0.25 0.21 0.92 -0.75 4.63 4.76 1iurA3 HIS 5 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 1iurA3 HIS 5 HB3 -0.14 0.01 0.02 -0.04 3.20 3.06 1iurA3 HIS 5 HD2 -0.20 0.04 0.08 -0.04 6.97 6.85 1iurA3 HIS 5 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.67 1iurA3 HIS 6 H 0.20 0.21 0.19 -0.55 8.41 8.47 1iurA3 HIS 6 HA 0.08 0.17 0.73 -0.75 4.63 4.86 1iurA3 HIS 6 HB2 0.13 -0.01 -0.01 -0.04 3.26 3.32 1iurA3 HIS 6 HB3 0.13 -0.02 0.06 -0.04 3.20 3.32 1iurA3 HIS 6 HD2 0.03 -0.01 -0.06 -0.04 6.97 6.88 1iurA3 HIS 6 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 1iurA3 HIS 7 H 0.07 0.11 0.10 -0.55 8.41 8.15 1iurA3 HIS 7 HA 0.05 0.00 0.37 -0.75 4.63 4.30 1iurA3 HIS 7 HB2 0.08 0.15 -0.19 -0.04 3.26 3.27 1iurA3 HIS 7 HB3 0.05 0.02 0.10 -0.04 3.20 3.33 1iurA3 HIS 7 HD2 0.05 -0.04 -0.11 -0.04 6.97 6.83 1iurA3 HIS 7 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1iurA3 LEU 8 H 0.05 0.10 0.05 -0.55 8.37 8.02 1iurA3 LEU 8 HA 0.07 0.21 0.83 -0.75 4.35 4.71 1iurA3 LEU 8 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 1iurA3 LEU 8 HB3 0.03 0.03 -0.05 -0.04 1.64 1.60 1iurA3 LEU 8 HG 0.09 -0.10 -0.32 -0.04 1.64 1.27 1iurA3 LEU 8 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1iurA3 LEU 8 HD23 0.06 0.03 -0.14 -0.04 0.89 0.81 1iurA3 VAL 9 H 0.05 0.32 0.14 -0.55 8.24 8.21 1iurA3 VAL 9 HA 0.03 0.13 0.67 -0.75 4.13 4.21 1iurA3 VAL 9 HB 0.04 0.08 0.02 -0.04 2.12 2.22 1iurA3 VAL 9 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 1iurA3 VAL 9 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.84 1iurA3 PRO 10 HA 0.01 0.02 0.47 -0.51 4.44 4.43 1iurA3 PRO 10 HB2 0.01 -0.11 -0.10 -0.04 2.28 2.05 1iurA3 PRO 10 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 1iurA3 PRO 10 HG2 0.02 0.10 -0.00 -0.04 2.03 2.11 1iurA3 PRO 10 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 1iurA3 PRO 10 HD2 0.02 0.15 0.20 -0.04 3.68 4.00 1iurA3 PRO 10 HD3 0.02 0.14 0.14 -0.04 3.65 3.91 1iurA3 ARG 11 H 0.01 0.03 0.21 -0.55 8.46 8.15 1iurA3 ARG 11 HA 0.02 0.23 0.61 -0.75 4.34 4.44 1iurA3 ARG 11 HB2 0.00 -0.14 0.20 -0.04 1.90 1.93 1iurA3 ARG 11 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 1iurA3 ARG 11 HG2 0.02 0.09 0.01 -0.04 1.67 1.74 1iurA3 ARG 11 HG3 0.01 0.01 0.08 -0.04 1.67 1.72 1iurA3 ARG 11 HD2 0.02 0.04 0.03 -0.04 3.22 3.27 1iurA3 ARG 11 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 1iurA3 GLY 12 H 0.01 -0.15 0.13 -0.55 8.43 7.86 1iurA3 GLY 12 HA2 0.03 0.34 0.90 -0.51 4.01 4.77 1iurA3 GLY 12 HA3 0.02 -0.04 0.26 -0.51 4.01 3.73 1iurA3 SER 13 H 0.01 -0.12 0.12 -0.55 8.46 7.92 1iurA3 SER 13 HA 0.01 -0.06 0.34 -0.75 4.49 4.03 1iurA3 SER 13 HB2 0.04 0.18 0.26 -0.04 3.95 4.39 1iurA3 SER 13 HB3 0.03 0.00 0.08 -0.04 3.93 4.00 1iurA3 ILE 14 H 0.00 -0.15 0.07 -0.55 8.25 7.62 1iurA3 ILE 14 HA 0.10 0.32 0.87 -0.75 4.18 4.72 1iurA3 ILE 14 HB -0.05 -0.08 -0.01 -0.04 1.89 1.71 1iurA3 ILE 14 HG12 0.06 -0.13 -0.80 -0.04 1.49 0.59 1iurA3 ILE 14 HG13 0.13 0.01 -0.15 -0.04 1.21 1.16 1iurA3 ILE 14 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.84 1iurA3 ILE 14 HD13 0.21 0.09 -0.04 -0.04 0.88 1.10 1iurA3 LEU 15 H -0.06 0.03 0.17 -0.55 8.37 7.97 1iurA3 LEU 15 HA -0.02 0.18 0.47 -0.75 4.35 4.23 1iurA3 LEU 15 HB2 -0.13 -0.07 0.13 -0.04 1.64 1.53 1iurA3 LEU 15 HB3 -0.32 0.11 0.05 -0.04 1.64 1.44 1iurA3 LEU 15 HG -0.23 0.08 0.05 -0.04 1.64 1.50 1iurA3 LEU 15 HD13 -0.12 0.04 0.03 -0.04 0.93 0.85 1iurA3 LEU 15 HD23 -0.11 -0.02 0.03 -0.04 0.89 0.75 1iurA3 LYS 16 H -0.02 -0.05 -0.20 -0.55 8.42 7.60 1iurA3 LYS 16 HA 0.01 0.17 0.43 -0.75 4.32 4.18 1iurA3 LYS 16 HB2 0.01 0.11 -0.00 -0.04 1.87 1.95 1iurA3 LYS 16 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1iurA3 LYS 16 HG2 0.00 -0.28 -0.04 -0.04 1.46 1.11 1iurA3 LYS 16 HG3 0.02 0.12 -0.24 -0.04 1.46 1.32 1iurA3 LYS 16 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1iurA3 LYS 16 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1iurA3 LYS 16 HE2 0.02 0.04 -0.12 -0.04 2.99 2.90 1iurA3 LYS 16 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1iurA3 GLU 17 H 0.04 0.09 -0.52 -0.55 8.60 7.66 1iurA3 GLU 17 HA 0.05 0.15 0.61 -0.75 4.29 4.34 1iurA3 GLU 17 HB2 0.07 0.01 -0.02 -0.04 2.09 2.11 1iurA3 GLU 17 HB3 0.10 0.14 0.05 -0.04 1.99 2.25 1iurA3 GLU 17 HG2 0.12 0.04 -0.08 -0.04 2.34 2.38 1iurA3 GLU 17 HG3 0.07 -0.07 0.08 -0.04 2.34 2.38 1iurA3 VAL 18 H 0.04 0.33 -0.12 -0.55 8.24 7.95 1iurA3 VAL 18 HA 0.06 0.08 0.44 -0.75 4.13 3.95 1iurA3 VAL 18 HB 0.07 0.06 0.06 -0.04 2.12 2.27 1iurA3 VAL 18 HG13 -0.15 0.00 -0.02 -0.04 0.97 0.76 1iurA3 VAL 18 HG23 -0.17 -0.02 0.00 -0.04 0.95 0.72 1iurA3 THR 19 H 0.06 0.25 -0.41 -0.55 8.28 7.64 1iurA3 THR 19 HA -0.03 0.12 0.49 -0.75 4.39 4.22 1iurA3 THR 19 HB 0.05 0.08 0.02 -0.04 4.32 4.43 1iurA3 THR 19 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1iurA3 SER 20 H 0.03 0.17 -0.48 -0.55 8.46 7.64 1iurA3 SER 20 HA 0.02 0.15 0.66 -0.75 4.49 4.56 1iurA3 SER 20 HB2 0.03 0.06 0.09 -0.04 3.95 4.08 1iurA3 SER 20 HB3 0.04 0.08 0.14 -0.04 3.93 4.15 1iurA3 VAL 21 H 0.05 0.52 0.03 -0.55 8.24 8.29 1iurA3 VAL 21 HA 0.06 0.08 0.46 -0.75 4.13 3.97 1iurA3 VAL 21 HB 0.08 0.02 0.10 -0.04 2.12 2.27 1iurA3 VAL 21 HG13 0.10 0.03 0.03 -0.04 0.97 1.09 1iurA3 VAL 21 HG23 0.08 -0.00 -0.02 -0.04 0.95 0.97 1iurA3 VAL 22 H 0.04 0.27 -0.38 -0.55 8.24 7.62 1iurA3 VAL 22 HA 0.12 0.07 0.45 -0.75 4.13 4.02 1iurA3 VAL 22 HB -0.00 0.11 0.13 -0.04 2.12 2.32 1iurA3 VAL 22 HG13 -0.07 -0.06 0.00 -0.04 0.97 0.80 1iurA3 VAL 22 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.86 1iurA3 GLU 23 H 0.02 0.25 -0.29 -0.55 8.60 8.03 1iurA3 GLU 23 HA 0.01 0.08 0.46 -0.75 4.29 4.09 1iurA3 GLU 23 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.07 1iurA3 GLU 23 HB3 -0.05 0.06 0.14 -0.04 1.99 2.10 1iurA3 GLU 23 HG2 0.02 0.04 0.21 -0.04 2.34 2.56 1iurA3 GLU 23 HG3 0.03 -0.00 -0.10 -0.04 2.34 2.23 1iurA3 GLN 24 H 0.07 0.34 -0.34 -0.55 8.47 8.00 1iurA3 GLN 24 HA 0.08 0.05 0.38 -0.75 4.36 4.11 1iurA3 GLN 24 HB2 0.06 0.07 0.12 -0.04 2.15 2.36 1iurA3 GLN 24 HB3 0.06 -0.04 -0.01 -0.04 2.02 1.98 1iurA3 GLN 24 HG2 0.04 -0.05 0.03 -0.04 2.40 2.39 1iurA3 GLN 24 HG3 0.04 0.07 0.00 -0.04 2.39 2.46 1iurA3 GLN 24 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1iurA3 GLN 24 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1iurA3 ALA 25 H 0.15 0.26 -0.56 -0.55 8.40 7.70 1iurA3 ALA 25 HA 0.08 0.03 0.46 -0.75 4.34 4.15 1iurA3 ALA 25 HB3 0.14 0.06 0.11 -0.04 1.41 1.68 1iurA3 TRP 26 H 0.42 0.32 -0.16 -0.55 7.97 8.00 1iurA3 TRP 26 HA 0.02 0.03 0.33 -0.75 4.62 4.24 1iurA3 TRP 26 HB2 0.01 0.05 0.18 -0.04 3.23 3.42 1iurA3 TRP 26 HB3 0.01 0.02 -0.05 -0.04 3.23 3.17 1iurA3 TRP 26 HD1 0.02 0.01 -0.01 -0.04 7.22 7.20 1iurA3 TRP 26 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 1iurA3 TRP 26 HE3 0.01 0.11 0.03 -0.04 7.59 7.70 1iurA3 TRP 26 HZ2 0.04 -0.02 -0.27 -0.04 7.44 7.14 1iurA3 TRP 26 HZ3 0.02 -0.03 0.00 -0.04 7.13 7.08 1iurA3 TRP 26 HH2 0.02 -0.04 0.07 -0.04 7.19 7.19 1iurA3 LYS 27 H 0.17 0.17 -0.82 -0.55 8.42 7.39 1iurA3 LYS 27 HA 0.10 -0.00 0.32 -0.75 4.32 3.98 1iurA3 LYS 27 HB2 0.07 0.27 0.07 -0.04 1.87 2.23 1iurA3 LYS 27 HB3 0.05 -0.10 0.01 -0.04 1.79 1.71 1iurA3 LYS 27 HG2 0.11 0.03 0.00 -0.04 1.46 1.56 1iurA3 LYS 27 HG3 0.07 -0.02 0.05 -0.04 1.46 1.52 1iurA3 LYS 27 HD2 0.04 -0.05 0.01 -0.04 1.69 1.66 1iurA3 LYS 27 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 1iurA3 LYS 27 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 1iurA3 LYS 27 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1iurA3 LEU 28 H 0.03 0.61 -0.33 -0.55 8.37 8.13 1iurA3 LEU 28 HA -0.01 0.08 0.60 -0.75 4.35 4.27 1iurA3 LEU 28 HB2 -0.04 -0.06 -0.09 -0.04 1.64 1.41 1iurA3 LEU 28 HB3 -0.02 -0.22 0.02 -0.04 1.64 1.38 1iurA3 LEU 28 HG 0.02 0.08 0.00 -0.04 1.64 1.71 1iurA3 LEU 28 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1iurA3 LEU 28 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1iurA3 PRO 29 HA -0.07 0.19 0.40 -0.51 4.44 4.46 1iurA3 PRO 29 HB2 -0.05 -0.06 0.15 -0.04 2.28 2.29 1iurA3 PRO 29 HB3 -0.03 0.12 0.16 -0.04 2.02 2.22 1iurA3 PRO 29 HG2 -0.03 -0.34 0.21 -0.04 2.03 1.83 1iurA3 PRO 29 HG3 -0.02 0.12 0.15 -0.04 2.03 2.24 1iurA3 PRO 29 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 1iurA3 PRO 29 HD3 -0.02 0.25 0.22 -0.04 3.65 4.06 1iurA3 GLU 30 H -0.06 -0.11 0.11 -0.55 8.60 7.98 1iurA3 GLU 30 HA -0.14 0.20 0.49 -0.75 4.29 4.09 1iurA3 GLU 30 HB2 -0.08 0.01 0.00 -0.04 2.09 1.98 1iurA3 GLU 30 HB3 -0.10 0.26 -0.04 -0.04 1.99 2.07 1iurA3 GLU 30 HG2 -0.05 -0.25 0.05 -0.04 2.34 2.05 1iurA3 GLU 30 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.24 1iurA3 SER 31 H -0.04 0.11 0.18 -0.55 8.46 8.16 1iurA3 SER 31 HA -0.03 0.15 0.41 -0.75 4.49 4.26 1iurA3 SER 31 HB2 -0.03 0.01 0.21 -0.04 3.95 4.10 1iurA3 SER 31 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 1iurA3 GLU 32 H -0.03 0.05 -0.02 -0.55 8.60 8.06 1iurA3 GLU 32 HA -0.01 0.16 0.53 -0.75 4.29 4.22 1iurA3 GLU 32 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.10 1iurA3 GLU 32 HB3 -0.01 0.08 -0.06 -0.04 1.99 1.96 1iurA3 GLU 32 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1iurA3 GLU 32 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 1iurA3 ARG 33 H -0.05 -0.12 -0.53 -0.55 8.46 7.21 1iurA3 ARG 33 HA -0.03 0.16 0.32 -0.75 4.34 4.04 1iurA3 ARG 33 HB2 -0.12 0.04 -0.44 -0.04 1.90 1.34 1iurA3 ARG 33 HB3 -0.15 -0.05 -0.08 -0.04 1.80 1.48 1iurA3 ARG 33 HG2 -0.19 -0.16 -0.33 -0.04 1.67 0.96 1iurA3 ARG 33 HG3 -0.17 0.25 -0.39 -0.04 1.67 1.32 1iurA3 ARG 33 HD2 -0.68 0.23 -0.03 -0.04 3.22 2.70 1iurA3 ARG 33 HD3 -0.38 -0.01 -0.06 -0.04 3.22 2.73 1iurA3 LYS 34 H -0.07 0.66 -0.08 -0.55 8.42 8.38 1iurA3 LYS 34 HA -0.03 0.00 0.37 -0.75 4.32 3.91 1iurA3 LYS 34 HB2 -0.03 0.16 0.07 -0.04 1.87 2.02 1iurA3 LYS 34 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 1iurA3 LYS 34 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 1iurA3 LYS 34 HG3 -0.09 -0.00 0.09 -0.04 1.46 1.41 1iurA3 LYS 34 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.55 1iurA3 LYS 34 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 1iurA3 LYS 34 HE2 -0.06 0.02 0.00 -0.04 2.99 2.90 1iurA3 LYS 34 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.85 1iurA3 LYS 35 H -0.01 0.21 -0.93 -0.55 8.42 7.14 1iurA3 LYS 35 HA 0.01 0.01 0.38 -0.75 4.32 3.97 1iurA3 LYS 35 HB2 -0.00 0.07 0.17 -0.04 1.87 2.06 1iurA3 LYS 35 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1iurA3 LYS 35 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 1iurA3 LYS 35 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1iurA3 LYS 35 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 1iurA3 LYS 35 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1iurA3 LYS 35 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1iurA3 LYS 35 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1iurA3 ILE 36 H 0.03 0.62 -0.26 -0.55 8.25 8.08 1iurA3 ILE 36 HA 0.05 0.12 0.73 -0.75 4.18 4.32 1iurA3 ILE 36 HB 0.07 0.10 0.13 -0.04 1.89 2.15 1iurA3 ILE 36 HG12 0.05 -0.01 0.00 -0.04 1.49 1.49 1iurA3 ILE 36 HG13 0.04 -0.05 -0.11 -0.04 1.21 1.05 1iurA3 ILE 36 HG23 0.09 0.02 -0.04 -0.04 0.93 0.96 1iurA3 ILE 36 HD13 0.03 0.03 0.12 -0.04 0.88 1.02 1iurA3 ILE 37 H 0.06 0.26 -0.00 -0.55 8.25 8.02 1iurA3 ILE 37 HA 0.14 0.12 0.60 -0.75 4.18 4.27 1iurA3 ILE 37 HB 0.06 0.02 0.07 -0.04 1.89 2.00 1iurA3 ILE 37 HG12 0.20 0.03 -0.02 -0.04 1.49 1.66 1iurA3 ILE 37 HG13 0.17 0.01 -0.05 -0.04 1.21 1.29 1iurA3 ILE 37 HG23 0.15 0.00 -0.02 -0.04 0.93 1.02 1iurA3 ILE 37 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.74 1iurA3 ARG 38 H 0.05 0.72 0.00 -0.55 8.46 8.68 1iurA3 ARG 38 HA 0.07 0.07 0.52 -0.75 4.34 4.25 1iurA3 ARG 38 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 1iurA3 ARG 38 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 1iurA3 ARG 38 HG2 0.01 -0.00 -0.07 -0.04 1.67 1.56 1iurA3 ARG 38 HG3 0.02 -0.04 0.05 -0.04 1.67 1.65 1iurA3 ARG 38 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1iurA3 ARG 38 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1iurA3 ARG 39 H 0.06 0.25 -0.33 -0.55 8.46 7.88 1iurA3 ARG 39 HA 0.05 0.08 0.47 -0.75 4.34 4.19 1iurA3 ARG 39 HB2 0.03 0.33 0.20 -0.04 1.90 2.42 1iurA3 ARG 39 HB3 0.03 0.02 0.01 -0.04 1.80 1.83 1iurA3 ARG 39 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1iurA3 ARG 39 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 1iurA3 ARG 39 HD2 0.01 0.09 0.06 -0.04 3.22 3.34 1iurA3 ARG 39 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1iurA3 LEU 40 H 0.11 0.30 -0.36 -0.55 8.37 7.87 1iurA3 LEU 40 HA 0.13 0.05 0.38 -0.75 4.35 4.16 1iurA3 LEU 40 HB2 0.17 0.20 0.23 -0.04 1.64 2.19 1iurA3 LEU 40 HB3 0.25 -0.03 -0.06 -0.04 1.64 1.76 1iurA3 LEU 40 HG 0.18 -0.02 -0.00 -0.04 1.64 1.75 1iurA3 LEU 40 HD13 0.43 -0.02 -0.01 -0.04 0.93 1.28 1iurA3 LEU 40 HD23 0.10 -0.05 0.03 -0.04 0.89 0.93 1iurA3 TYR 41 H 0.25 0.38 -0.32 -0.55 8.29 8.05 1iurA3 TYR 41 HA 0.05 0.04 0.33 -0.75 4.56 4.23 1iurA3 TYR 41 HB2 0.13 0.14 0.14 -0.04 3.06 3.43 1iurA3 TYR 41 HB3 0.13 0.06 0.06 -0.04 2.98 3.19 1iurA3 TYR 41 HD2 0.26 0.03 -0.22 -0.04 7.15 7.17 1iurA3 TYR 41 HE2 0.29 -0.03 -0.02 -0.04 6.85 7.04 1iurA3 LEU 42 H 0.23 0.31 -0.38 -0.55 8.37 7.98 1iurA3 LEU 42 HA 0.25 0.05 0.49 -0.75 4.35 4.38 1iurA3 LEU 42 HB2 0.07 0.07 0.08 -0.04 1.64 1.81 1iurA3 LEU 42 HB3 0.05 -0.05 0.05 -0.04 1.64 1.65 1iurA3 LEU 42 HG 0.15 0.17 0.10 -0.04 1.64 2.02 1iurA3 LEU 42 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1iurA3 LEU 42 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 1iurA3 LYS 43 H 0.05 0.45 -0.24 -0.55 8.42 8.12 1iurA3 LYS 43 HA -0.09 0.06 0.54 -0.75 4.32 4.07 1iurA3 LYS 43 HB2 -0.09 0.04 0.11 -0.04 1.87 1.89 1iurA3 LYS 43 HB3 -0.19 -0.03 0.11 -0.04 1.79 1.64 1iurA3 LYS 43 HG2 -0.28 0.00 0.12 -0.04 1.46 1.26 1iurA3 LYS 43 HG3 -0.21 -0.06 0.00 -0.04 1.46 1.16 1iurA3 LYS 43 HD2 -0.48 -0.05 -0.07 -0.04 1.69 1.05 1iurA3 LYS 43 HD3 -1.09 0.07 -0.32 -0.04 1.68 0.30 1iurA3 LYS 43 HE2 -1.04 -0.05 -0.06 -0.04 2.99 1.79 1iurA3 LYS 43 HE3 -0.67 0.03 -0.01 -0.04 2.99 2.29 1iurA3 TRP 44 H 0.04 0.52 -0.33 -0.55 7.97 7.66 1iurA3 TRP 44 HA -0.15 0.09 0.65 -0.75 4.62 4.45 1iurA3 TRP 44 HB2 -0.44 0.22 0.10 -0.04 3.23 3.06 1iurA3 TRP 44 HB3 -0.57 -0.10 0.15 -0.04 3.23 2.67 1iurA3 TRP 44 HD1 -0.11 0.02 -0.03 -0.04 7.22 7.06 1iurA3 TRP 44 HE1 -0.04 -0.04 -0.05 -0.04 10.20 10.02 1iurA3 TRP 44 HE3 -0.13 0.02 -0.08 -0.04 7.59 7.36 1iurA3 TRP 44 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 1iurA3 TRP 44 HZ3 -0.04 -0.08 -0.16 -0.04 7.13 6.82 1iurA3 TRP 44 HH2 -0.02 -0.04 -0.06 -0.04 7.19 7.04 1iurA3 HIS 45 H 0.09 0.31 -0.81 -0.55 8.41 7.45 1iurA3 HIS 45 HA 0.28 0.18 0.83 -0.75 4.63 5.17 1iurA3 HIS 45 HB2 0.11 0.23 0.03 -0.04 3.26 3.60 1iurA3 HIS 45 HB3 0.08 -0.18 -0.04 -0.04 3.20 3.03 1iurA3 HIS 45 HD2 0.46 0.15 -0.01 -0.04 6.97 7.53 1iurA3 HIS 45 HE1 0.07 -0.03 0.03 -0.04 7.75 7.78 1iurA3 PRO 46 HA 0.04 0.14 0.42 -0.51 4.44 4.53 1iurA3 PRO 46 HB2 -0.12 0.01 -0.04 -0.04 2.28 2.10 1iurA3 PRO 46 HB3 -0.08 0.04 0.11 -0.04 2.02 2.04 1iurA3 PRO 46 HG2 -0.10 -0.05 0.14 -0.04 2.03 1.97 1iurA3 PRO 46 HG3 -0.16 0.05 0.08 -0.04 2.03 1.96 1iurA3 PRO 46 HD2 -0.73 0.09 0.25 -0.04 3.68 3.24 1iurA3 PRO 46 HD3 0.10 0.29 0.22 -0.04 3.65 4.22 1iurA3 ASP 47 H 0.22 0.14 0.01 -0.55 8.40 8.22 1iurA3 ASP 47 HA 0.07 0.10 0.40 -0.75 4.63 4.45 1iurA3 ASP 47 HB2 0.35 -0.03 0.10 -0.04 2.71 3.09 1iurA3 ASP 47 HB3 0.11 0.05 -0.05 -0.04 2.70 2.77 1iurA3 LYS 48 H 0.22 0.01 -0.66 -0.55 8.42 7.44 1iurA3 LYS 48 HA 0.03 0.14 0.68 -0.75 4.32 4.41 1iurA3 LYS 48 HB2 0.09 0.07 0.05 -0.04 1.87 2.04 1iurA3 LYS 48 HB3 0.01 0.01 0.19 -0.04 1.79 1.96 1iurA3 LYS 48 HG2 -0.01 -0.08 -0.20 -0.04 1.46 1.13 1iurA3 LYS 48 HG3 -0.08 0.02 -0.00 -0.04 1.46 1.35 1iurA3 LYS 48 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1iurA3 LYS 48 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1iurA3 LYS 48 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.85 1iurA3 LYS 48 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.90 1iurA3 ASN 49 H 0.05 0.38 -0.66 -0.55 8.53 7.75 1iurA3 ASN 49 HA -0.01 0.15 0.76 -0.75 4.76 4.91 1iurA3 ASN 49 HB2 0.03 0.08 0.02 -0.04 2.88 2.97 1iurA3 ASN 49 HB3 0.01 -0.21 -0.11 -0.04 2.79 2.44 1iurA3 ASN 49 HD21 0.03 0.11 -0.18 -0.04 7.03 6.95 1iurA3 ASN 49 HD22 -0.11 0.06 -0.01 -0.04 7.74 7.64 1iurA3 PRO 50 HA 0.01 0.08 0.39 -0.51 4.44 4.41 1iurA3 PRO 50 HB2 0.01 -0.05 0.15 -0.04 2.28 2.34 1iurA3 PRO 50 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1iurA3 PRO 50 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1iurA3 PRO 50 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1iurA3 PRO 50 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1iurA3 PRO 50 HD3 -0.02 0.21 0.20 -0.04 3.65 3.99 1iurA3 GLU 51 H 0.02 0.16 -0.08 -0.55 8.60 8.15 1iurA3 GLU 51 HA 0.03 0.11 0.52 -0.75 4.29 4.20 1iurA3 GLU 51 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 1iurA3 GLU 51 HB3 0.04 -0.07 0.02 -0.04 1.99 1.93 1iurA3 GLU 51 HG2 0.03 0.12 0.19 -0.04 2.34 2.63 1iurA3 GLU 51 HG3 0.02 -0.00 -0.41 -0.04 2.34 1.90 1iurA3 ASN 52 H 0.05 0.26 -0.10 -0.55 8.53 8.19 1iurA3 ASN 52 HA 0.08 -0.01 0.44 -0.75 4.76 4.52 1iurA3 ASN 52 HB2 0.10 -0.17 0.06 -0.04 2.88 2.82 1iurA3 ASN 52 HB3 0.06 0.31 0.06 -0.04 2.79 3.18 1iurA3 ASN 52 HD21 0.10 -0.04 -0.09 -0.04 7.03 6.96 1iurA3 ASN 52 HD22 0.04 0.18 -0.10 -0.04 7.74 7.82 1iurA3 HIS 53 H 0.15 0.16 0.14 -0.55 8.41 8.32 1iurA3 HIS 53 HA 0.05 0.26 0.77 -0.75 4.63 4.95 1iurA3 HIS 53 HB2 0.03 0.06 0.10 -0.04 3.26 3.40 1iurA3 HIS 53 HB3 0.02 -0.04 0.14 -0.04 3.20 3.29 1iurA3 HIS 53 HD2 0.02 -0.08 -0.15 -0.04 6.97 6.71 1iurA3 HIS 53 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 1iurA3 ASP 54 H 0.14 0.14 0.15 -0.55 8.40 8.27 1iurA3 ASP 54 HA 0.08 0.13 0.42 -0.75 4.63 4.51 1iurA3 ASP 54 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 1iurA3 ASP 54 HB3 0.05 0.02 0.07 -0.04 2.70 2.79 1iurA3 ILE 55 H 0.10 0.02 -0.33 -0.55 8.25 7.49 1iurA3 ILE 55 HA 0.06 0.09 0.45 -0.75 4.18 4.03 1iurA3 ILE 55 HB 0.15 0.04 -0.04 -0.04 1.89 1.99 1iurA3 ILE 55 HG12 0.08 0.05 -0.02 -0.04 1.49 1.56 1iurA3 ILE 55 HG13 0.08 -0.17 0.01 -0.04 1.21 1.08 1iurA3 ILE 55 HG23 0.25 0.03 -0.10 -0.04 0.93 1.07 1iurA3 ILE 55 HD13 0.08 0.04 0.03 -0.04 0.88 0.99 1iurA3 ALA 56 H 0.13 0.10 -0.43 -0.55 8.40 7.66 1iurA3 ALA 56 HA 0.24 0.12 0.30 -0.75 4.34 4.25 1iurA3 ALA 56 HB3 0.11 0.05 0.03 -0.04 1.41 1.55 1iurA3 ASN 57 H 0.12 0.30 -0.49 -0.55 8.53 7.91 1iurA3 ASN 57 HA 0.15 0.14 0.69 -0.75 4.76 4.99 1iurA3 ASN 57 HB2 0.21 0.22 0.11 -0.04 2.88 3.39 1iurA3 ASN 57 HB3 0.09 -0.02 0.07 -0.04 2.79 2.89 1iurA3 ASN 57 HD21 0.07 0.03 -0.01 -0.04 7.03 7.08 1iurA3 ASN 57 HD22 0.03 0.00 0.01 -0.04 7.74 7.75 1iurA3 GLU 58 H 0.04 0.60 0.06 -0.55 8.60 8.75 1iurA3 GLU 58 HA -0.01 0.02 0.41 -0.75 4.29 3.95 1iurA3 GLU 58 HB2 -0.05 -0.08 0.11 -0.04 2.09 2.04 1iurA3 GLU 58 HB3 -0.01 0.07 0.21 -0.04 1.99 2.22 1iurA3 GLU 58 HG2 0.00 0.01 0.11 -0.04 2.34 2.43 1iurA3 GLU 58 HG3 -0.06 0.14 0.14 -0.04 2.34 2.51 1iurA3 VAL 59 H -0.12 0.37 -0.54 -0.55 8.24 7.40 1iurA3 VAL 59 HA -0.35 0.00 0.58 -0.75 4.13 3.61 1iurA3 VAL 59 HB -0.69 0.17 0.01 -0.04 2.12 1.56 1iurA3 VAL 59 HG13 -2.11 -0.01 -0.05 -0.04 0.97 -1.24 1iurA3 VAL 59 HG23 -0.55 -0.06 -0.05 -0.04 0.95 0.25 1iurA3 PHE 60 H -0.02 0.23 -0.30 -0.55 8.34 7.70 1iurA3 PHE 60 HA -0.20 0.07 0.48 -0.75 4.62 4.22 1iurA3 PHE 60 HB2 -0.11 0.25 0.42 -0.04 3.15 3.67 1iurA3 PHE 60 HB3 -0.11 -0.08 0.05 -0.04 3.06 2.88 1iurA3 PHE 60 HD2 -0.21 -0.04 0.14 -0.04 7.28 7.13 1iurA3 PHE 60 HE2 -1.19 -0.12 0.11 -0.04 7.38 6.14 1iurA3 PHE 60 HZ -0.39 0.02 0.01 -0.04 7.32 6.91 1iurA3 LYS 61 H 0.06 0.56 -0.13 -0.55 8.42 8.36 1iurA3 LYS 61 HA 0.04 0.05 0.41 -0.75 4.32 4.07 1iurA3 LYS 61 HB2 0.02 0.05 0.10 -0.04 1.87 1.99 1iurA3 LYS 61 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1iurA3 LYS 61 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1iurA3 LYS 61 HG3 0.03 0.24 0.01 -0.04 1.46 1.70 1iurA3 LYS 61 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1iurA3 LYS 61 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1iurA3 LYS 61 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1iurA3 LYS 61 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 1iurA3 HIS 62 H 0.04 0.30 -0.21 -0.55 8.41 8.00 1iurA3 HIS 62 HA -0.05 0.04 0.40 -0.75 4.63 4.27 1iurA3 HIS 62 HB2 -0.10 0.03 0.14 -0.04 3.26 3.29 1iurA3 HIS 62 HB3 -0.17 0.08 0.09 -0.04 3.20 3.15 1iurA3 HIS 62 HD2 -0.12 -0.06 0.02 -0.04 6.97 6.77 1iurA3 HIS 62 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.66 1iurA3 LEU 63 H -0.10 0.47 -0.31 -0.55 8.37 7.89 1iurA3 LEU 63 HA -0.18 0.02 0.40 -0.75 4.35 3.84 1iurA3 LEU 63 HB2 -0.31 0.21 0.14 -0.04 1.64 1.64 1iurA3 LEU 63 HB3 -0.09 0.05 0.14 -0.04 1.64 1.71 1iurA3 LEU 63 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 1iurA3 LEU 63 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.70 1iurA3 LEU 63 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.61 1iurA3 GLN 64 H 0.06 0.74 -0.02 -0.55 8.47 8.69 1iurA3 GLN 64 HA 0.13 0.04 0.46 -0.75 4.36 4.24 1iurA3 GLN 64 HB2 0.13 0.25 0.21 -0.04 2.15 2.69 1iurA3 GLN 64 HB3 0.06 -0.01 0.05 -0.04 2.02 2.09 1iurA3 GLN 64 HG2 0.14 -0.07 0.09 -0.04 2.40 2.52 1iurA3 GLN 64 HG3 0.24 0.02 0.06 -0.04 2.39 2.67 1iurA3 GLN 64 HE21 0.01 0.06 -0.01 -0.04 6.97 6.99 1iurA3 GLN 64 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1iurA3 ASN 65 H 0.01 0.62 -0.12 -0.55 8.53 8.50 1iurA3 ASN 65 HA 0.01 -0.02 0.46 -0.75 4.76 4.46 1iurA3 ASN 65 HB2 0.03 0.21 0.16 -0.04 2.88 3.24 1iurA3 ASN 65 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 1iurA3 ASN 65 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1iurA3 ASN 65 HD22 0.00 -0.00 0.02 -0.04 7.74 7.73 1iurA3 GLU 66 H -0.11 0.42 -0.50 -0.55 8.60 7.86 1iurA3 GLU 66 HA -0.15 -0.00 0.43 -0.75 4.29 3.81 1iurA3 GLU 66 HB2 -0.25 0.24 0.23 -0.04 2.09 2.27 1iurA3 GLU 66 HB3 -0.15 -0.05 0.03 -0.04 1.99 1.77 1iurA3 GLU 66 HG2 -0.24 -0.05 0.06 -0.04 2.34 2.06 1iurA3 GLU 66 HG3 -0.52 -0.03 0.02 -0.04 2.34 1.78 1iurA3 ILE 67 H 0.01 0.37 -0.63 -0.55 8.25 7.45 1iurA3 ILE 67 HA 0.14 0.12 0.69 -0.75 4.18 4.38 1iurA3 ILE 67 HB 0.09 0.04 0.21 -0.04 1.89 2.19 1iurA3 ILE 67 HG12 0.09 0.25 0.22 -0.04 1.49 2.02 1iurA3 ILE 67 HG13 0.16 -0.06 0.06 -0.04 1.21 1.32 1iurA3 ILE 67 HG23 0.18 -0.03 -0.02 -0.04 0.93 1.02 1iurA3 ILE 67 HD13 0.18 0.00 -0.05 -0.04 0.88 0.97 1iurA3 ASN 68 H 0.04 0.37 0.12 -0.55 8.53 8.51 1iurA3 ASN 68 HA 0.05 0.04 0.40 -0.75 4.76 4.49 1iurA3 ASN 68 HB2 0.02 0.01 0.01 -0.04 2.88 2.87 1iurA3 ASN 68 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 1iurA3 ASN 68 HD21 0.02 -0.02 0.03 -0.04 7.03 7.03 1iurA3 ASN 68 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 1iurA3 ARG 69 H -0.03 0.40 -0.23 -0.55 8.46 8.05 1iurA3 ARG 69 HA -0.03 0.03 0.39 -0.75 4.34 3.98 1iurA3 ARG 69 HB2 -0.06 -0.03 0.06 -0.04 1.90 1.83 1iurA3 ARG 69 HB3 -0.05 0.12 0.13 -0.04 1.80 1.96 1iurA3 ARG 69 HG2 -0.11 -0.01 0.03 -0.04 1.67 1.54 1iurA3 ARG 69 HG3 -0.16 -0.04 -0.14 -0.04 1.67 1.29 1iurA3 ARG 69 HD2 -0.22 0.01 -0.43 -0.04 3.22 2.54 1iurA3 ARG 69 HD3 -0.11 -0.05 -0.10 -0.04 3.22 2.93 1iurA3 LEU 70 H -0.13 0.22 -0.54 -0.55 8.37 7.38 1iurA3 LEU 70 HA -0.26 0.13 0.75 -0.75 4.35 4.21 1iurA3 LEU 70 HB2 -0.79 0.13 0.22 -0.04 1.64 1.16 1iurA3 LEU 70 HB3 -1.71 -0.01 0.01 -0.04 1.64 -0.12 1iurA3 LEU 70 HG -0.47 0.02 -0.01 -0.04 1.64 1.14 1iurA3 LEU 70 HD13 -1.12 -0.02 -0.01 -0.04 0.93 -0.25 1iurA3 LEU 70 HD23 -0.49 -0.00 -0.03 -0.04 0.89 0.32 1iurA3 GLU 71 H 0.15 0.91 0.22 -0.55 8.60 9.34 1iurA3 GLU 71 HA 0.50 0.05 0.35 -0.75 4.29 4.44 1iurA3 GLU 71 HB2 0.28 0.16 0.09 -0.04 2.09 2.57 1iurA3 GLU 71 HB3 0.12 -0.04 -0.05 -0.04 1.99 1.99 1iurA3 GLU 71 HG2 0.22 0.02 0.06 -0.04 2.34 2.60 1iurA3 GLU 71 HG3 0.12 -0.03 -0.00 -0.04 2.34 2.39 1iurA3 LYS 72 H 0.08 0.42 -0.50 -0.55 8.42 7.87 1iurA3 LYS 72 HA 0.11 0.01 0.50 -0.75 4.32 4.19 1iurA3 LYS 72 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 1iurA3 LYS 72 HB3 0.03 0.07 0.15 -0.04 1.79 2.01 1iurA3 LYS 72 HG2 0.07 -0.08 -0.05 -0.04 1.46 1.36 1iurA3 LYS 72 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1iurA3 LYS 72 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1iurA3 LYS 72 HD3 0.05 -0.03 -0.32 -0.04 1.68 1.34 1iurA3 LYS 72 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1iurA3 LYS 72 HE3 0.01 -0.00 0.00 -0.04 2.99 2.97 1iurA3 GLN 73 H 0.05 0.32 -0.05 -0.55 8.47 8.24 1iurA3 GLN 73 HA 0.06 0.01 0.40 -0.75 4.36 4.07 1iurA3 GLN 73 HB2 -0.00 0.11 0.17 -0.04 2.15 2.39 1iurA3 GLN 73 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1iurA3 GLN 73 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 1iurA3 GLN 73 HG3 -0.01 0.13 0.15 -0.04 2.39 2.62 1iurA3 GLN 73 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.95 1iurA3 GLN 73 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.63 1iurA3 ALA 74 H 0.16 0.53 -0.39 -0.55 8.40 8.16 1iurA3 ALA 74 HA 0.17 0.05 0.48 -0.75 4.34 4.29 1iurA3 ALA 74 HB3 0.45 -0.02 0.01 -0.04 1.41 1.81 1iurA3 PHE 75 H 0.27 0.25 -0.37 -0.55 8.34 7.94 1iurA3 PHE 75 HA 0.05 0.09 0.75 -0.75 4.62 4.76 1iurA3 PHE 75 HB2 0.07 0.07 0.18 -0.04 3.15 3.43 1iurA3 PHE 75 HB3 0.05 -0.07 0.26 -0.04 3.06 3.26 1iurA3 PHE 75 HD2 0.03 0.01 -0.08 -0.04 7.28 7.19 1iurA3 PHE 75 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.30 1iurA3 PHE 75 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1iurA3 LEU 76 H 0.25 0.66 0.26 -0.55 8.37 8.99 1iurA3 LEU 76 HA 0.12 -0.03 0.42 -0.75 4.35 4.11 1iurA3 LEU 76 HB2 0.12 0.19 0.11 -0.04 1.64 2.02 1iurA3 LEU 76 HB3 0.07 0.09 -0.10 -0.04 1.64 1.66 1iurA3 LEU 76 HG 0.16 -0.03 0.06 -0.04 1.64 1.78 1iurA3 LEU 76 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 1iurA3 LEU 76 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1iurA3 ASP 77 H 0.07 0.21 -0.20 -0.55 8.40 7.92 1iurA3 ASP 77 HA 0.03 0.15 0.35 -0.75 4.63 4.40 1iurA3 ASP 77 HB2 -0.02 0.13 -0.42 -0.04 2.71 2.36 1iurA3 ASP 77 HB3 -0.02 -0.02 0.28 -0.04 2.70 2.90 1iurA3 GLN 78 H 0.01 0.75 0.19 -0.55 8.47 8.87 1iurA3 GLN 78 HA 0.01 -0.04 0.37 -0.75 4.36 3.95 1iurA3 GLN 78 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 1iurA3 GLN 78 HB3 0.01 -0.04 -0.12 -0.04 2.02 1.83 1iurA3 GLN 78 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.32 1iurA3 GLN 78 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 1iurA3 GLN 78 HE21 0.00 -0.01 0.04 -0.04 6.97 6.95 1iurA3 GLN 78 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1iurA3 ASN 79 H 0.01 0.07 0.15 -0.55 8.53 8.21 1iurA3 ASN 79 HA 0.02 0.10 0.51 -0.75 4.76 4.63 1iurA3 ASN 79 HB2 0.01 -0.05 0.20 -0.04 2.88 3.00 1iurA3 ASN 79 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 1iurA3 ASN 79 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1iurA3 ASN 79 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 1iurA3 ALA 80 H 0.02 0.25 0.22 -0.55 8.40 8.35 1iurA3 ALA 80 HA 0.01 0.15 0.87 -0.75 4.34 4.62 1iurA3 ALA 80 HB3 0.02 0.01 -0.03 -0.04 1.41 1.38 1iurA3 ASP 81 H 0.01 0.18 -0.02 -0.55 8.40 8.02 1iurA3 ASP 81 HA 0.01 0.09 0.58 -0.75 4.63 4.56 1iurA3 ASP 81 HB2 0.02 0.15 0.16 -0.04 2.71 2.99 1iurA3 ASP 81 HB3 0.01 0.08 -0.12 -0.04 2.70 2.64 1iurA3 ARG 82 H 0.01 0.17 -0.08 -0.55 8.46 8.01 1iurA3 ARG 82 HA -0.00 0.28 0.84 -0.75 4.34 4.70 1iurA3 ARG 82 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 1iurA3 ARG 82 HB3 -0.00 0.01 0.12 -0.04 1.80 1.89 1iurA3 ARG 82 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 1iurA3 ARG 82 HG3 0.00 -0.05 -0.26 -0.04 1.67 1.33 1iurA3 ARG 82 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 1iurA3 ARG 82 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1iurA3 ALA 83 H -0.00 0.34 -0.37 -0.55 8.40 7.82 1iurA3 ALA 83 HA -0.03 0.16 0.81 -0.75 4.34 4.52 1iurA3 ALA 83 HB3 0.01 0.03 -0.10 -0.04 1.41 1.30 1iurA3 SER 84 H -0.08 0.19 -0.01 -0.55 8.46 8.02 1iurA3 SER 84 HA -0.20 0.04 0.34 -0.75 4.49 3.92 1iurA3 SER 84 HB2 -0.41 0.03 -0.09 -0.04 3.95 3.43 1iurA3 SER 84 HB3 -0.23 0.12 -0.10 -0.04 3.93 3.67 1iurA3 ARG 85 H -0.09 0.32 0.26 -0.55 8.46 8.40 1iurA3 ARG 85 HA -0.05 0.20 0.76 -0.75 4.34 4.50 1iurA3 ARG 85 HB2 -0.08 -0.01 -0.15 -0.04 1.90 1.62 1iurA3 ARG 85 HB3 0.01 -0.17 0.10 -0.04 1.80 1.70 1iurA3 ARG 85 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 1iurA3 ARG 85 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 1iurA3 ARG 85 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.16 1iurA3 ARG 85 HD3 -0.05 0.17 0.10 -0.04 3.22 3.40 1iurA3 ARG 86 H 0.03 -0.09 0.12 -0.55 8.46 7.97 1iurA3 ARG 86 HA 0.01 0.30 0.80 -0.75 4.34 4.70 1iurA3 ARG 86 HB2 0.03 -0.11 0.01 -0.04 1.90 1.79 1iurA3 ARG 86 HB3 0.03 0.02 -0.00 -0.04 1.80 1.80 1iurA3 ARG 86 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 1iurA3 ARG 86 HG3 0.01 0.24 0.11 -0.04 1.67 1.99 1iurA3 ARG 86 HD2 0.02 -0.07 -0.13 -0.04 3.22 3.00 1iurA3 ARG 86 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 1iurA3 THR 87 H 0.08 -0.06 0.17 -0.55 8.28 7.93 1iurA3 THR 87 HA 0.06 0.31 0.97 -0.75 4.39 4.97 1iurA3 THR 87 HB 0.06 -0.11 0.12 -0.04 4.32 4.35 1iurA3 THR 87 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1iurA3 PHE 88 H 0.16 0.05 0.11 -0.55 8.34 8.12 1iurA3 PHE 88 HA -0.00 0.05 0.22 -0.75 4.62 4.13 1iurA3 PHE 88 HB2 -0.00 -0.14 -0.32 -0.04 3.15 2.66 1iurA3 PHE 88 HB3 -0.00 0.18 0.11 -0.04 3.06 3.31 1iurA3 PHE 88 HD2 -0.00 -0.01 0.02 -0.04 7.28 7.24 1iurA3 PHE 88 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.35 1iurA3 PHE 88 HZ -0.00 0.02 -0.00 -0.04 7.32 7.29