============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 14 1.000 11.374 2.668 4.496 -99.200 -91.000 HIS 29 0.900 3.801 -14.648 -10.324 -99.200 -91.000 TRP 34 1.040 -6.273 -16.541 -1.435 -99.200 -91.000 TRP6 34 1.020 -7.141 -14.361 -1.522 -99.200 -91.000 PHE 39 1.000 0.436 -6.603 1.701 -99.200 -91.000 TYR 47 0.840 5.801 5.354 -2.759 -99.200 -91.000 HIS 49 0.900 7.732 0.866 1.662 -99.200 -91.000 TYR 50 0.840 4.978 -6.007 -0.868 -99.200 -91.000 TYR 51 0.840 8.385 -4.111 5.650 -99.200 -91.000 HIS 64 0.900 2.069 5.981 -7.554 -99.200 -91.000 PHE 88 1.000 -8.451 -5.207 0.900 -99.200 -91.000 HIS 97 0.900 -6.061 -4.296 -11.830 -99.200 -91.000 TYR 98 0.840 -0.268 -5.083 -5.756 -99.200 -91.000 PHE 99 1.000 -7.456 -9.981 -7.121 -99.200 -91.000 TRP 111 1.040 -5.699 -3.520 5.832 -99.200 -91.000 TRP6 111 1.020 -3.599 -2.545 5.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x05A17 GLY 1 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.66 1x05A17 GLY 1 HA3 -0.00 -0.17 0.24 -0.51 4.01 3.57 1x05A17 SER 2 H -0.00 -0.04 0.08 -0.55 8.46 7.96 1x05A17 SER 2 HA -0.00 -0.09 0.39 -0.75 4.49 4.04 1x05A17 SER 2 HB2 -0.00 -0.05 -0.29 -0.04 3.95 3.57 1x05A17 SER 2 HB3 0.00 0.15 0.11 -0.04 3.93 4.15 1x05A17 SER 3 H 0.00 0.19 0.11 -0.55 8.46 8.21 1x05A17 SER 3 HA 0.00 0.15 0.45 -0.75 4.49 4.34 1x05A17 SER 3 HB2 0.00 -0.04 -0.43 -0.04 3.95 3.45 1x05A17 SER 3 HB3 0.00 -0.09 -0.03 -0.04 3.93 3.78 1x05A17 GLY 4 H 0.00 0.04 0.11 -0.55 8.43 8.04 1x05A17 GLY 4 HA2 0.00 0.25 0.72 -0.51 4.01 4.47 1x05A17 GLY 4 HA3 0.00 -0.01 0.32 -0.51 4.01 3.80 1x05A17 SER 5 H 0.00 0.12 0.09 -0.55 8.46 8.12 1x05A17 SER 5 HA 0.00 0.01 0.39 -0.75 4.49 4.14 1x05A17 SER 5 HB2 -0.00 0.14 -0.16 -0.04 3.95 3.89 1x05A17 SER 5 HB3 -0.00 0.01 0.17 -0.04 3.93 4.07 1x05A17 SER 6 H 0.00 0.19 0.34 -0.55 8.46 8.45 1x05A17 SER 6 HA 0.00 0.15 0.89 -0.75 4.49 4.77 1x05A17 SER 6 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1x05A17 SER 6 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 1x05A17 GLY 7 H 0.00 0.20 0.09 -0.55 8.43 8.18 1x05A17 GLY 7 HA2 0.00 0.17 0.79 -0.51 4.01 4.47 1x05A17 GLY 7 HA3 0.00 0.07 0.17 -0.51 4.01 3.74 1x05A17 VAL 8 H 0.01 0.24 0.09 -0.55 8.24 8.03 1x05A17 VAL 8 HA 0.00 0.11 0.89 -0.75 4.13 4.38 1x05A17 VAL 8 HB 0.01 0.11 0.05 -0.04 2.12 2.25 1x05A17 VAL 8 HG13 0.01 -0.05 0.05 -0.04 0.97 0.94 1x05A17 VAL 8 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 1x05A17 ILE 9 H 0.01 0.04 0.12 -0.55 8.25 7.87 1x05A17 ILE 9 HA 0.01 0.04 0.28 -0.75 4.18 3.75 1x05A17 ILE 9 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 1x05A17 ILE 9 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 1x05A17 ILE 9 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 1x05A17 ILE 9 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.65 1x05A17 ILE 9 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1x05A17 LEU 10 H 0.01 0.12 0.03 -0.55 8.37 7.98 1x05A17 LEU 10 HA 0.06 0.14 0.86 -0.75 4.35 4.65 1x05A17 LEU 10 HB2 0.03 0.13 -0.11 -0.04 1.64 1.65 1x05A17 LEU 10 HB3 0.02 -0.07 0.14 -0.04 1.64 1.69 1x05A17 LEU 10 HG 0.04 -0.00 -0.00 -0.04 1.64 1.64 1x05A17 LEU 10 HD13 0.07 -0.04 -0.20 -0.04 0.93 0.72 1x05A17 LEU 10 HD23 0.07 0.00 0.04 -0.04 0.89 0.96 1x05A17 LYS 11 H 0.03 0.14 -0.03 -0.55 8.42 8.01 1x05A17 LYS 11 HA -0.11 0.02 0.31 -0.75 4.32 3.78 1x05A17 LYS 11 HB2 -0.39 0.09 0.02 -0.04 1.87 1.54 1x05A17 LYS 11 HB3 -0.65 -0.14 0.02 -0.04 1.79 0.98 1x05A17 LYS 11 HG2 -0.18 -0.00 0.02 -0.04 1.46 1.26 1x05A17 LYS 11 HG3 -0.14 0.07 -0.01 -0.04 1.46 1.34 1x05A17 LYS 11 HD2 -0.96 -0.02 -0.02 -0.04 1.69 0.64 1x05A17 LYS 11 HD3 -0.31 -0.01 0.00 -0.04 1.68 1.33 1x05A17 LYS 11 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.83 1x05A17 LYS 11 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.92 1x05A17 GLU 12 H -0.13 0.07 0.18 -0.55 8.60 8.17 1x05A17 GLU 12 HA 0.01 0.30 0.65 -0.75 4.29 4.49 1x05A17 GLU 12 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.08 1x05A17 GLU 12 HB3 0.01 0.08 0.08 -0.04 1.99 2.11 1x05A17 GLU 12 HG2 -0.02 0.12 0.03 -0.04 2.34 2.42 1x05A17 GLU 12 HG3 -0.06 -0.09 0.14 -0.04 2.34 2.28 1x05A17 GLU 13 H -0.13 0.05 0.06 -0.55 8.60 8.03 1x05A17 GLU 13 HA 0.15 0.11 0.29 -0.75 4.29 4.09 1x05A17 GLU 13 HB2 0.13 0.05 -0.02 -0.04 2.09 2.21 1x05A17 GLU 13 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.94 1x05A17 GLU 13 HG2 -0.71 -0.10 -0.12 -0.04 2.34 1.37 1x05A17 GLU 13 HG3 -0.41 0.06 -0.15 -0.04 2.34 1.81 1x05A17 PHE 14 H 0.04 -0.07 -1.14 -0.55 8.34 6.61 1x05A17 PHE 14 HA 0.07 0.20 0.59 -0.75 4.62 4.72 1x05A17 PHE 14 HB2 -0.00 0.01 -0.19 -0.04 3.15 2.93 1x05A17 PHE 14 HB3 0.00 0.08 0.03 -0.04 3.06 3.13 1x05A17 PHE 14 HD2 -0.03 0.08 -0.44 -0.04 7.28 6.85 1x05A17 PHE 14 HE2 -0.63 0.01 -0.11 -0.04 7.38 6.60 1x05A17 PHE 14 HZ -0.28 0.00 -0.05 -0.04 7.32 6.95 1x05A17 ARG 15 H 0.15 0.67 -0.35 -0.55 8.46 8.37 1x05A17 ARG 15 HA 0.09 0.05 0.44 -0.75 4.34 4.17 1x05A17 ARG 15 HB2 0.08 0.09 0.26 -0.04 1.90 2.29 1x05A17 ARG 15 HB3 0.06 -0.07 0.23 -0.04 1.80 1.97 1x05A17 ARG 15 HG2 0.05 0.27 0.25 -0.04 1.67 2.20 1x05A17 ARG 15 HG3 0.04 -0.19 0.18 -0.04 1.67 1.66 1x05A17 ARG 15 HD2 0.04 0.05 0.04 -0.04 3.22 3.31 1x05A17 ARG 15 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 1x05A17 GLY 16 H 0.10 0.88 0.17 -0.55 8.43 9.03 1x05A17 GLY 16 HA2 0.05 0.03 0.56 -0.51 4.01 4.13 1x05A17 GLY 16 HA3 0.07 0.23 0.30 -0.51 4.01 4.10 1x05A17 VAL 17 H 0.03 0.40 0.22 -0.55 8.24 8.35 1x05A17 VAL 17 HA 0.01 0.18 0.95 -0.75 4.13 4.52 1x05A17 VAL 17 HB 0.01 -0.01 -0.05 -0.04 2.12 2.03 1x05A17 VAL 17 HG13 0.00 0.08 -0.04 -0.04 0.97 0.97 1x05A17 VAL 17 HG23 -0.00 -0.00 0.14 -0.04 0.95 1.05 1x05A17 ILE 18 H -0.00 0.10 0.19 -0.55 8.25 7.99 1x05A17 ILE 18 HA 0.02 0.26 0.98 -0.75 4.18 4.69 1x05A17 ILE 18 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 1x05A17 ILE 18 HG12 0.03 0.01 -0.07 -0.04 1.49 1.43 1x05A17 ILE 18 HG13 -0.00 0.01 -0.19 -0.04 1.21 0.99 1x05A17 ILE 18 HG23 -0.00 0.03 -0.06 -0.04 0.93 0.86 1x05A17 ILE 18 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1x05A17 ILE 19 H -0.01 0.26 0.32 -0.55 8.25 8.27 1x05A17 ILE 19 HA -0.05 0.21 0.91 -0.75 4.18 4.50 1x05A17 ILE 19 HB -0.07 -0.01 -0.02 -0.04 1.89 1.74 1x05A17 ILE 19 HG12 -0.02 -0.09 0.06 -0.04 1.49 1.39 1x05A17 ILE 19 HG13 -0.02 0.05 -0.12 -0.04 1.21 1.07 1x05A17 ILE 19 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.75 1x05A17 ILE 19 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.59 1x05A17 LYS 20 H -0.09 0.21 0.32 -0.55 8.42 8.29 1x05A17 LYS 20 HA -0.22 0.17 0.77 -0.75 4.32 4.29 1x05A17 LYS 20 HB2 -0.39 0.11 -0.10 -0.04 1.87 1.45 1x05A17 LYS 20 HB3 -0.58 -0.05 -0.03 -0.04 1.79 1.10 1x05A17 LYS 20 HG2 -2.04 -0.03 -0.21 -0.04 1.46 -0.86 1x05A17 LYS 20 HG3 -0.63 -0.02 0.09 -0.04 1.46 0.87 1x05A17 LYS 20 HD2 -0.49 0.04 -0.04 -0.04 1.69 1.17 1x05A17 LYS 20 HD3 -0.94 -0.02 -0.19 -0.04 1.68 0.49 1x05A17 LYS 20 HE2 -0.56 -0.08 -0.04 -0.04 2.99 2.27 1x05A17 LYS 20 HE3 -1.58 -0.01 -0.09 -0.04 2.99 1.26 1x05A17 GLN 21 H -0.18 0.28 0.24 -0.55 8.47 8.27 1x05A17 GLN 21 HA 0.19 0.31 0.95 -0.75 4.36 5.05 1x05A17 GLN 21 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.11 1x05A17 GLN 21 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 1x05A17 GLN 21 HG2 0.13 -0.02 0.20 -0.04 2.40 2.66 1x05A17 GLN 21 HG3 0.02 -0.04 -0.52 -0.04 2.39 1.81 1x05A17 GLN 21 HE21 -0.01 -0.04 -0.13 -0.04 6.97 6.75 1x05A17 GLN 21 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.61 1x05A17 GLY 22 H 0.34 0.35 0.27 -0.55 8.43 8.85 1x05A17 GLY 22 HA2 0.19 0.02 0.36 -0.51 4.01 4.07 1x05A17 GLY 22 HA3 0.31 0.13 0.63 -0.51 4.01 4.57 1x05A17 CYS 23 H 0.21 0.13 0.22 -0.55 8.50 8.52 1x05A17 CYS 23 HA 0.26 0.22 1.08 -0.75 4.58 5.39 1x05A17 CYS 23 HB2 0.15 0.03 0.01 -0.04 2.97 3.11 1x05A17 CYS 23 HB3 0.14 -0.03 -0.01 -0.04 2.97 3.04 1x05A17 LEU 24 H 0.30 0.88 0.46 -0.55 8.37 9.46 1x05A17 LEU 24 HA 0.03 0.24 0.88 -0.75 4.35 4.76 1x05A17 LEU 24 HB2 -0.36 0.03 -0.12 -0.04 1.64 1.16 1x05A17 LEU 24 HB3 -0.40 -0.10 -0.05 -0.04 1.64 1.04 1x05A17 LEU 24 HG -0.13 0.01 -0.53 -0.04 1.64 0.95 1x05A17 LEU 24 HD13 -1.47 -0.00 -0.22 -0.04 0.93 -0.80 1x05A17 LEU 24 HD23 -0.02 0.07 -0.04 -0.04 0.89 0.86 1x05A17 LEU 25 H 0.01 0.08 0.21 -0.55 8.37 8.12 1x05A17 LEU 25 HA 0.20 0.36 0.92 -0.75 4.35 5.07 1x05A17 LEU 25 HB2 0.33 -0.09 0.19 -0.04 1.64 2.04 1x05A17 LEU 25 HB3 0.51 -0.03 -0.06 -0.04 1.64 2.03 1x05A17 LEU 25 HG -0.03 0.01 -0.08 -0.04 1.64 1.50 1x05A17 LEU 25 HD13 0.11 0.00 -0.30 -0.04 0.93 0.70 1x05A17 LEU 25 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1x05A17 LYS 26 H 0.16 0.39 0.17 -0.55 8.42 8.60 1x05A17 LYS 26 HA -0.05 0.36 0.83 -0.75 4.32 4.71 1x05A17 LYS 26 HB2 0.27 -0.02 -0.08 -0.04 1.87 2.00 1x05A17 LYS 26 HB3 0.11 0.00 0.04 -0.04 1.79 1.90 1x05A17 LYS 26 HG2 0.02 0.05 -0.19 -0.04 1.46 1.30 1x05A17 LYS 26 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.33 1x05A17 LYS 26 HD2 -0.11 0.00 -0.13 -0.04 1.69 1.42 1x05A17 LYS 26 HD3 -0.05 -0.00 -0.12 -0.04 1.68 1.46 1x05A17 LYS 26 HE2 -0.01 -0.03 -0.25 -0.04 2.99 2.66 1x05A17 LYS 26 HE3 0.15 0.04 -0.11 -0.04 2.99 3.03 1x05A17 GLN 27 H -0.21 0.31 0.30 -0.55 8.47 8.32 1x05A17 GLN 27 HA -0.37 0.07 0.92 -0.75 4.36 4.23 1x05A17 GLN 27 HB2 -0.97 0.05 0.17 -0.04 2.15 1.36 1x05A17 GLN 27 HB3 -0.48 0.06 0.07 -0.04 2.02 1.63 1x05A17 GLN 27 HG2 -0.85 -0.01 -0.01 -0.04 2.40 1.49 1x05A17 GLN 27 HG3 -2.98 -0.03 -0.10 -0.04 2.39 -0.76 1x05A17 GLN 27 HE21 -0.68 -0.06 -0.18 -0.04 6.97 6.01 1x05A17 GLN 27 HE22 -0.24 0.01 -0.08 -0.04 7.69 7.34 1x05A17 GLY 28 H -0.14 0.09 0.10 -0.55 8.43 7.93 1x05A17 GLY 28 HA2 -0.17 0.25 0.76 -0.51 4.01 4.34 1x05A17 GLY 28 HA3 -0.13 -0.01 0.35 -0.51 4.01 3.71 1x05A17 HIS 29 H -0.03 0.20 0.03 -0.55 8.41 8.06 1x05A17 HIS 29 HA -0.06 0.20 0.93 -0.75 4.63 4.95 1x05A17 HIS 29 HB2 -0.03 0.05 0.15 -0.04 3.26 3.39 1x05A17 HIS 29 HB3 -0.04 0.05 -0.01 -0.04 3.20 3.16 1x05A17 HIS 29 HD2 -0.02 0.03 0.01 -0.04 6.97 6.94 1x05A17 HIS 29 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1x05A17 ARG 30 H 0.02 0.02 -0.16 -0.55 8.46 7.78 1x05A17 ARG 30 HA 0.03 0.28 0.95 -0.75 4.34 4.85 1x05A17 ARG 30 HB2 0.01 -0.08 0.03 -0.04 1.90 1.83 1x05A17 ARG 30 HB3 0.02 0.06 -0.15 -0.04 1.80 1.68 1x05A17 ARG 30 HG2 0.06 0.09 -0.05 -0.04 1.67 1.73 1x05A17 ARG 30 HG3 0.05 -0.05 -0.07 -0.04 1.67 1.56 1x05A17 ARG 30 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.16 1x05A17 ARG 30 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 1x05A17 ARG 31 H -0.02 -0.06 0.03 -0.55 8.46 7.85 1x05A17 ARG 31 HA -0.02 -0.04 0.34 -0.75 4.34 3.87 1x05A17 ARG 31 HB2 -0.01 -0.04 -0.29 -0.04 1.90 1.52 1x05A17 ARG 31 HB3 -0.00 0.22 0.31 -0.04 1.80 2.28 1x05A17 ARG 31 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 1x05A17 ARG 31 HG3 -0.01 -0.00 -0.03 -0.04 1.67 1.59 1x05A17 ARG 31 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1x05A17 ARG 31 HD3 0.00 0.04 -0.05 -0.04 3.22 3.17 1x05A17 LYS 32 H 0.01 0.03 -0.03 -0.55 8.42 7.88 1x05A17 LYS 32 HA 0.03 0.08 0.39 -0.75 4.32 4.06 1x05A17 LYS 32 HB2 0.02 0.15 -0.60 -0.04 1.87 1.40 1x05A17 LYS 32 HB3 0.04 -0.04 -0.07 -0.04 1.79 1.67 1x05A17 LYS 32 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.39 1x05A17 LYS 32 HG3 0.02 -0.05 0.14 -0.04 1.46 1.53 1x05A17 LYS 32 HD2 0.01 0.00 0.11 -0.04 1.69 1.77 1x05A17 LYS 32 HD3 0.01 0.12 0.03 -0.04 1.68 1.80 1x05A17 LYS 32 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1x05A17 LYS 32 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1x05A17 ASN 33 H 0.05 0.29 0.14 -0.55 8.53 8.47 1x05A17 ASN 33 HA 0.23 0.08 0.44 -0.75 4.76 4.76 1x05A17 ASN 33 HB2 0.09 -0.02 -0.34 -0.04 2.88 2.56 1x05A17 ASN 33 HB3 0.14 0.19 -0.00 -0.04 2.79 3.08 1x05A17 ASN 33 HD21 0.14 -0.02 0.11 -0.04 7.03 7.21 1x05A17 ASN 33 HD22 0.04 0.01 0.06 -0.04 7.74 7.80 1x05A17 TRP 34 H 0.52 0.12 0.12 -0.55 7.97 8.18 1x05A17 TRP 34 HA -0.00 0.13 0.58 -0.75 4.62 4.57 1x05A17 TRP 34 HB2 -0.01 0.00 -0.02 -0.04 3.23 3.15 1x05A17 TRP 34 HB3 -0.02 0.02 -0.08 -0.04 3.23 3.11 1x05A17 TRP 34 HD1 -0.03 -0.14 -0.04 -0.04 7.22 6.97 1x05A17 TRP 34 HE1 -0.07 0.01 -0.07 -0.04 10.20 10.03 1x05A17 TRP 34 HE3 -0.06 -0.01 -0.12 -0.04 7.59 7.36 1x05A17 TRP 34 HZ2 -0.16 -0.01 -0.07 -0.04 7.44 7.16 1x05A17 TRP 34 HZ3 -0.13 0.01 -0.33 -0.04 7.13 6.64 1x05A17 TRP 34 HH2 -0.13 -0.03 -0.16 -0.04 7.19 6.82 1x05A17 LYS 35 H 0.18 0.32 0.14 -0.55 8.42 8.50 1x05A17 LYS 35 HA 0.12 0.15 0.94 -0.75 4.32 4.77 1x05A17 LYS 35 HB2 0.07 -0.03 0.01 -0.04 1.87 1.87 1x05A17 LYS 35 HB3 0.08 0.04 -0.00 -0.04 1.79 1.87 1x05A17 LYS 35 HG2 0.07 -0.01 0.12 -0.04 1.46 1.60 1x05A17 LYS 35 HG3 0.07 0.01 -0.07 -0.04 1.46 1.42 1x05A17 LYS 35 HD2 0.06 0.03 -0.01 -0.04 1.69 1.74 1x05A17 LYS 35 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 1x05A17 LYS 35 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1x05A17 LYS 35 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1x05A17 VAL 36 H 0.10 0.13 0.14 -0.55 8.24 8.06 1x05A17 VAL 36 HA 0.13 0.14 0.56 -0.75 4.13 4.21 1x05A17 VAL 36 HB 0.08 -0.02 0.15 -0.04 2.12 2.29 1x05A17 VAL 36 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.92 1x05A17 VAL 36 HG23 0.08 -0.00 -0.05 -0.04 0.95 0.92 1x05A17 ARG 37 H 0.18 0.57 0.46 -0.55 8.46 9.11 1x05A17 ARG 37 HA 0.10 0.09 0.80 -0.75 4.34 4.58 1x05A17 ARG 37 HB2 0.21 -0.02 -0.00 -0.04 1.90 2.04 1x05A17 ARG 37 HB3 0.00 0.10 -0.00 -0.04 1.80 1.86 1x05A17 ARG 37 HG2 0.08 0.09 0.12 -0.04 1.67 1.92 1x05A17 ARG 37 HG3 0.10 0.01 -0.41 -0.04 1.67 1.33 1x05A17 ARG 37 HD2 0.05 -0.02 -0.10 -0.04 3.22 3.11 1x05A17 ARG 37 HD3 0.06 -0.00 -0.13 -0.04 3.22 3.11 1x05A17 LYS 38 H 0.09 0.60 0.29 -0.55 8.42 8.85 1x05A17 LYS 38 HA 0.22 0.10 0.83 -0.75 4.32 4.72 1x05A17 LYS 38 HB2 0.13 -0.03 -0.04 -0.04 1.87 1.88 1x05A17 LYS 38 HB3 0.18 0.05 0.06 -0.04 1.79 2.04 1x05A17 LYS 38 HG2 0.18 -0.01 -0.12 -0.04 1.46 1.46 1x05A17 LYS 38 HG3 0.23 0.03 -0.01 -0.04 1.46 1.67 1x05A17 LYS 38 HD2 0.13 -0.07 -0.14 -0.04 1.69 1.57 1x05A17 LYS 38 HD3 0.07 0.05 -0.09 -0.04 1.68 1.67 1x05A17 LYS 38 HE2 0.02 0.05 -0.07 -0.04 2.99 2.94 1x05A17 LYS 38 HE3 0.11 -0.04 -0.07 -0.04 2.99 2.96 1x05A17 PHE 39 H 0.40 0.80 0.39 -0.55 8.34 9.37 1x05A17 PHE 39 HA 0.22 0.11 0.94 -0.75 4.62 5.14 1x05A17 PHE 39 HB2 0.01 0.03 -0.00 -0.04 3.15 3.14 1x05A17 PHE 39 HB3 -0.07 -0.00 -0.16 -0.04 3.06 2.79 1x05A17 PHE 39 HD2 -0.07 0.01 -0.30 -0.04 7.28 6.88 1x05A17 PHE 39 HE2 -0.34 -0.01 -0.20 -0.04 7.38 6.79 1x05A17 PHE 39 HZ -0.45 -0.02 -0.16 -0.04 7.32 6.64 1x05A17 ILE 40 H 0.31 1.09 0.40 -0.55 8.25 9.50 1x05A17 ILE 40 HA 0.34 0.14 1.16 -0.75 4.18 5.07 1x05A17 ILE 40 HB 0.36 0.07 0.17 -0.04 1.89 2.46 1x05A17 ILE 40 HG12 0.15 -0.02 -0.01 -0.04 1.49 1.57 1x05A17 ILE 40 HG13 0.29 -0.15 -0.23 -0.04 1.21 1.08 1x05A17 ILE 40 HG23 0.11 0.01 -0.04 -0.04 0.93 0.97 1x05A17 ILE 40 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 1x05A17 LEU 41 H 0.22 0.57 0.41 -0.55 8.37 9.03 1x05A17 LEU 41 HA 0.24 0.18 1.10 -0.75 4.35 5.11 1x05A17 LEU 41 HB2 0.52 -0.02 -0.09 -0.04 1.64 2.00 1x05A17 LEU 41 HB3 0.12 -0.02 0.16 -0.04 1.64 1.85 1x05A17 LEU 41 HG 0.09 0.03 -0.29 -0.04 1.64 1.43 1x05A17 LEU 41 HD13 0.16 0.01 -0.12 -0.04 0.93 0.94 1x05A17 LEU 41 HD23 0.07 0.04 -0.34 -0.04 0.89 0.62 1x05A17 ARG 42 H 0.14 0.59 0.34 -0.55 8.46 8.98 1x05A17 ARG 42 HA 0.06 0.09 1.05 -0.75 4.34 4.79 1x05A17 ARG 42 HB2 0.10 0.20 -0.16 -0.04 1.90 1.99 1x05A17 ARG 42 HB3 0.09 -0.11 -0.25 -0.04 1.80 1.49 1x05A17 ARG 42 HG2 0.23 0.07 0.10 -0.04 1.67 2.03 1x05A17 ARG 42 HG3 0.23 0.00 0.01 -0.04 1.67 1.87 1x05A17 ARG 42 HD2 0.51 -0.05 -0.15 -0.04 3.22 3.48 1x05A17 ARG 42 HD3 0.19 0.09 -0.16 -0.04 3.22 3.30 1x05A17 GLU 43 H 0.03 0.24 0.15 -0.55 8.60 8.48 1x05A17 GLU 43 HA 0.00 0.01 0.87 -0.75 4.29 4.41 1x05A17 GLU 43 HB2 -0.01 0.04 0.04 -0.04 2.09 2.12 1x05A17 GLU 43 HB3 -0.00 -0.11 0.00 -0.04 1.99 1.84 1x05A17 GLU 43 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1x05A17 GLU 43 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 1x05A17 ASP 44 H -0.03 -0.07 -0.55 -0.55 8.40 7.20 1x05A17 ASP 44 HA -0.01 -0.11 0.30 -0.75 4.63 4.06 1x05A17 ASP 44 HB2 -0.00 -0.07 -0.20 -0.04 2.71 2.39 1x05A17 ASP 44 HB3 0.01 0.15 0.32 -0.04 2.70 3.15 1x05A17 PRO 45 HA -0.03 0.01 0.31 -0.51 4.44 4.23 1x05A17 PRO 45 HB2 0.04 -0.04 -0.11 -0.04 2.28 2.13 1x05A17 PRO 45 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 1x05A17 PRO 45 HG2 0.33 0.18 -0.09 -0.04 2.03 2.41 1x05A17 PRO 45 HG3 0.18 -0.00 -0.06 -0.04 2.03 2.11 1x05A17 PRO 45 HD2 0.16 0.07 -0.31 -0.04 3.68 3.57 1x05A17 PRO 45 HD3 0.11 0.35 -0.12 -0.04 3.65 3.95 1x05A17 ALA 46 H -0.26 0.14 0.11 -0.55 8.40 7.83 1x05A17 ALA 46 HA -0.07 0.35 0.99 -0.75 4.34 4.85 1x05A17 ALA 46 HB3 -0.19 -0.04 -0.04 -0.04 1.41 1.10 1x05A17 TYR 47 H 0.08 0.96 0.33 -0.55 8.29 9.11 1x05A17 TYR 47 HA -0.06 0.19 0.79 -0.75 4.56 4.72 1x05A17 TYR 47 HB2 0.07 0.15 -0.16 -0.04 3.06 3.08 1x05A17 TYR 47 HB3 -0.18 -0.05 -0.14 -0.04 2.98 2.57 1x05A17 TYR 47 HD2 0.01 0.18 -0.16 -0.04 7.15 7.13 1x05A17 TYR 47 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.74 1x05A17 LEU 48 H 0.09 0.23 0.25 -0.55 8.37 8.40 1x05A17 LEU 48 HA 0.17 0.28 1.18 -0.75 4.35 5.22 1x05A17 LEU 48 HB2 0.15 0.01 -0.08 -0.04 1.64 1.69 1x05A17 LEU 48 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 1x05A17 LEU 48 HG 0.16 -0.02 -0.18 -0.04 1.64 1.55 1x05A17 LEU 48 HD13 0.28 -0.05 -0.29 -0.04 0.93 0.83 1x05A17 LEU 48 HD23 0.40 0.01 -0.39 -0.04 0.89 0.86 1x05A17 HIS 49 H 0.20 0.69 0.31 -0.55 8.41 9.06 1x05A17 HIS 49 HA -0.17 0.30 1.09 -0.75 4.63 5.09 1x05A17 HIS 49 HB2 0.03 0.03 0.09 -0.04 3.26 3.37 1x05A17 HIS 49 HB3 -0.38 -0.04 -0.03 -0.04 3.20 2.71 1x05A17 HIS 49 HD2 -0.17 0.16 -0.10 -0.04 6.97 6.81 1x05A17 HIS 49 HE1 0.22 0.08 -0.20 -0.04 7.75 7.80 1x05A17 TYR 50 H -0.75 0.30 0.19 -0.55 8.29 7.48 1x05A17 TYR 50 HA -0.28 0.09 1.06 -0.75 4.56 4.68 1x05A17 TYR 50 HB2 -1.25 0.17 0.04 -0.04 3.06 1.98 1x05A17 TYR 50 HB3 -1.41 -0.08 -0.06 -0.04 2.98 1.39 1x05A17 TYR 50 HD2 -0.32 0.04 -0.17 -0.04 7.15 6.67 1x05A17 TYR 50 HE2 -0.13 0.00 -0.26 -0.04 6.85 6.42 1x05A17 TYR 51 H 0.19 0.23 0.11 -0.55 8.29 8.28 1x05A17 TYR 51 HA -0.11 0.05 1.00 -0.75 4.56 4.74 1x05A17 TYR 51 HB2 -0.03 0.03 -0.11 -0.04 3.06 2.91 1x05A17 TYR 51 HB3 -0.04 0.05 -0.08 -0.04 2.98 2.87 1x05A17 TYR 51 HD2 -0.04 0.04 -0.40 -0.04 7.15 6.71 1x05A17 TYR 51 HE2 -0.04 0.06 -0.16 -0.04 6.85 6.67 1x05A17 ASP 52 H 0.09 0.14 0.11 -0.55 8.40 8.19 1x05A17 ASP 52 HA 0.07 0.11 0.52 -0.75 4.63 4.58 1x05A17 ASP 52 HB2 0.05 0.02 0.13 -0.04 2.71 2.86 1x05A17 ASP 52 HB3 0.05 0.12 0.03 -0.04 2.70 2.87 1x05A17 PRO 53 HA 0.06 0.15 0.49 -0.51 4.44 4.62 1x05A17 PRO 53 HB2 0.06 0.06 -0.05 -0.04 2.28 2.31 1x05A17 PRO 53 HB3 0.08 -0.01 -0.02 -0.04 2.02 2.02 1x05A17 PRO 53 HG2 0.06 0.01 0.13 -0.04 2.03 2.19 1x05A17 PRO 53 HG3 0.08 0.14 -0.17 -0.04 2.03 2.03 1x05A17 PRO 53 HD2 0.06 0.07 0.30 -0.04 3.68 4.07 1x05A17 PRO 53 HD3 0.07 0.12 0.42 -0.04 3.65 4.22 1x05A17 ALA 54 H 0.05 0.13 0.06 -0.55 8.40 8.09 1x05A17 ALA 54 HA 0.03 0.03 0.34 -0.75 4.34 3.98 1x05A17 ALA 54 HB3 0.03 0.01 0.08 -0.04 1.41 1.50 1x05A17 GLY 55 H 0.04 -0.05 -0.85 -0.55 8.43 7.02 1x05A17 GLY 55 HA2 0.02 0.09 0.26 -0.51 4.01 3.86 1x05A17 GLY 55 HA3 0.02 0.12 0.62 -0.51 4.01 4.25 1x05A17 ALA 56 H 0.01 0.38 0.20 -0.55 8.40 8.45 1x05A17 ALA 56 HA 0.03 0.04 0.36 -0.75 4.34 4.02 1x05A17 ALA 56 HB3 0.07 0.05 0.05 -0.04 1.41 1.54 1x05A17 GLU 57 H 0.05 0.05 0.16 -0.55 8.60 8.31 1x05A17 GLU 57 HA 0.00 0.26 1.02 -0.75 4.29 4.81 1x05A17 GLU 57 HB2 0.01 0.00 -0.06 -0.04 2.09 2.00 1x05A17 GLU 57 HB3 0.02 -0.07 0.12 -0.04 1.99 2.02 1x05A17 GLU 57 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 1x05A17 GLU 57 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 1x05A17 ASP 58 H 0.05 0.00 0.16 -0.55 8.40 8.07 1x05A17 ASP 58 HA 0.14 0.21 0.67 -0.75 4.63 4.90 1x05A17 ASP 58 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.64 1x05A17 ASP 58 HB3 0.02 0.11 0.03 -0.04 2.70 2.82 1x05A17 PRO 59 HA -0.67 0.05 0.47 -0.51 4.44 3.79 1x05A17 PRO 59 HB2 -0.32 0.15 0.06 -0.04 2.28 2.12 1x05A17 PRO 59 HB3 -1.15 0.01 -0.04 -0.04 2.02 0.80 1x05A17 PRO 59 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1x05A17 PRO 59 HG3 0.08 0.06 0.01 -0.04 2.03 2.14 1x05A17 PRO 59 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 1x05A17 PRO 59 HD3 0.25 0.18 0.19 -0.04 3.65 4.23 1x05A17 LEU 60 H -0.49 0.29 0.36 -0.55 8.37 7.99 1x05A17 LEU 60 HA -0.16 0.00 0.35 -0.75 4.35 3.79 1x05A17 LEU 60 HB2 -0.66 0.12 0.13 -0.04 1.64 1.19 1x05A17 LEU 60 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 1x05A17 LEU 60 HG -0.10 -0.04 0.20 -0.04 1.64 1.66 1x05A17 LEU 60 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1x05A17 LEU 60 HD23 0.02 -0.01 0.05 -0.04 0.89 0.92 1x05A17 GLY 61 H -0.81 0.12 -0.55 -0.55 8.43 6.65 1x05A17 GLY 61 HA2 -0.14 0.08 0.29 -0.51 4.01 3.72 1x05A17 GLY 61 HA3 -0.13 0.05 0.46 -0.51 4.01 3.88 1x05A17 ALA 62 H -0.04 0.26 0.19 -0.55 8.40 8.26 1x05A17 ALA 62 HA -0.27 0.43 0.88 -0.75 4.34 4.62 1x05A17 ALA 62 HB3 -0.60 -0.00 -0.12 -0.04 1.41 0.64 1x05A17 ILE 63 H -0.01 0.32 0.28 -0.55 8.25 8.29 1x05A17 ILE 63 HA 0.12 0.15 0.99 -0.75 4.18 4.69 1x05A17 ILE 63 HB -0.00 -0.03 0.10 -0.04 1.89 1.91 1x05A17 ILE 63 HG12 -0.29 0.02 -0.12 -0.04 1.49 1.06 1x05A17 ILE 63 HG13 0.03 -0.05 -0.35 -0.04 1.21 0.80 1x05A17 ILE 63 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 1x05A17 ILE 63 HD13 -0.64 -0.00 -0.14 -0.04 0.88 0.06 1x05A17 HIS 64 H 0.27 0.12 0.16 -0.55 8.41 8.41 1x05A17 HIS 64 HA 0.27 0.10 0.52 -0.75 4.63 4.76 1x05A17 HIS 64 HB2 0.17 0.08 0.13 -0.04 3.26 3.60 1x05A17 HIS 64 HB3 0.08 -0.14 0.18 -0.04 3.20 3.27 1x05A17 HIS 64 HD2 0.17 0.05 0.03 -0.04 6.97 7.17 1x05A17 HIS 64 HE1 -0.02 0.17 -0.08 -0.04 7.75 7.77 1x05A17 LEU 65 H -0.50 0.24 0.38 -0.55 8.37 7.94 1x05A17 LEU 65 HA -0.02 0.19 0.91 -0.75 4.35 4.67 1x05A17 LEU 65 HB2 -0.17 0.04 -0.25 -0.04 1.64 1.22 1x05A17 LEU 65 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.52 1x05A17 LEU 65 HG 0.03 0.21 -0.29 -0.04 1.64 1.54 1x05A17 LEU 65 HD13 0.05 -0.01 -0.35 -0.04 0.93 0.58 1x05A17 LEU 65 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 1x05A17 ARG 66 H -0.71 0.11 0.28 -0.55 8.46 7.59 1x05A17 ARG 66 HA -0.22 0.03 0.46 -0.75 4.34 3.86 1x05A17 ARG 66 HB2 -0.61 -0.10 0.10 -0.04 1.90 1.25 1x05A17 ARG 66 HB3 -0.11 0.10 0.05 -0.04 1.80 1.79 1x05A17 ARG 66 HG2 -0.28 0.02 0.15 -0.04 1.67 1.52 1x05A17 ARG 66 HG3 -0.69 0.05 0.27 -0.04 1.67 1.26 1x05A17 ARG 66 HD2 -0.46 -0.02 0.07 -0.04 3.22 2.77 1x05A17 ARG 66 HD3 -0.05 0.02 0.05 -0.04 3.22 3.19 1x05A17 GLY 67 H 0.11 -0.16 -0.64 -0.55 8.43 7.19 1x05A17 GLY 67 HA2 0.05 0.38 0.78 -0.51 4.01 4.71 1x05A17 GLY 67 HA3 0.15 -0.09 0.29 -0.51 4.01 3.84 1x05A17 CYS 68 H 0.03 0.61 0.01 -0.55 8.50 8.61 1x05A17 CYS 68 HA 0.06 -0.05 0.77 -0.75 4.58 4.60 1x05A17 CYS 68 HB2 0.05 0.23 0.33 -0.04 2.97 3.54 1x05A17 CYS 68 HB3 0.09 0.04 0.22 -0.04 2.97 3.28 1x05A17 VAL 69 H 0.01 1.23 0.38 -0.55 8.24 9.31 1x05A17 VAL 69 HA 0.01 0.24 0.85 -0.75 4.13 4.47 1x05A17 VAL 69 HB -0.02 -0.13 -0.04 -0.04 2.12 1.89 1x05A17 VAL 69 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1x05A17 VAL 69 HG23 -0.00 -0.01 -0.40 -0.04 0.95 0.50 1x05A17 VAL 70 H 0.01 0.24 0.17 -0.55 8.24 8.11 1x05A17 VAL 70 HA 0.01 0.17 1.09 -0.75 4.13 4.65 1x05A17 VAL 70 HB -0.00 0.01 0.08 -0.04 2.12 2.17 1x05A17 VAL 70 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 1x05A17 VAL 70 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.79 1x05A17 THR 71 H 0.05 0.54 0.39 -0.55 8.28 8.71 1x05A17 THR 71 HA 0.04 0.08 0.57 -0.75 4.39 4.33 1x05A17 THR 71 HB 0.04 -0.00 -0.43 -0.04 4.32 3.89 1x05A17 THR 71 HG23 0.08 0.02 -0.20 -0.04 1.22 1.09 1x05A17 SER 72 H 0.07 0.22 0.23 -0.55 8.46 8.44 1x05A17 SER 72 HA 0.18 0.13 1.19 -0.75 4.49 5.24 1x05A17 SER 72 HB2 0.08 0.17 0.05 -0.04 3.95 4.21 1x05A17 SER 72 HB3 0.11 0.03 0.16 -0.04 3.93 4.20 1x05A17 VAL 73 H 0.16 0.22 0.18 -0.55 8.24 8.25 1x05A17 VAL 73 HA 0.15 0.16 0.58 -0.75 4.13 4.27 1x05A17 VAL 73 HB 0.14 -0.06 0.10 -0.04 2.12 2.26 1x05A17 VAL 73 HG13 0.28 -0.04 -0.20 -0.04 0.97 0.97 1x05A17 VAL 73 HG23 0.10 0.02 -0.21 -0.04 0.95 0.83 1x05A17 GLU 74 H 0.08 0.09 0.09 -0.55 8.60 8.31 1x05A17 GLU 74 HA 0.05 0.30 0.94 -0.75 4.29 4.82 1x05A17 GLU 74 HB2 0.03 0.03 0.18 -0.04 2.09 2.29 1x05A17 GLU 74 HB3 0.04 0.03 -0.01 -0.04 1.99 2.01 1x05A17 GLU 74 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1x05A17 GLU 74 HG3 0.03 -0.01 -0.13 -0.04 2.34 2.19 1x05A17 SER 75 H 0.05 -0.04 -0.16 -0.55 8.46 7.75 1x05A17 SER 75 HA 0.01 0.10 0.63 -0.75 4.49 4.48 1x05A17 SER 75 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 1x05A17 SER 75 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1x05A17 ASN 76 H -0.01 -0.03 0.13 -0.55 8.53 8.07 1x05A17 ASN 76 HA -0.01 -0.10 0.35 -0.75 4.76 4.25 1x05A17 ASN 76 HB2 -0.02 0.10 -0.28 -0.04 2.88 2.65 1x05A17 ASN 76 HB3 0.00 0.13 0.05 -0.04 2.79 2.93 1x05A17 ASN 76 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 1x05A17 ASN 76 HD22 -0.01 0.06 0.11 -0.04 7.74 7.86 1x05A17 SER 77 H -0.00 0.23 0.13 -0.55 8.46 8.27 1x05A17 SER 77 HA 0.01 0.20 0.56 -0.75 4.49 4.50 1x05A17 SER 77 HB2 0.00 -0.07 -0.33 -0.04 3.95 3.51 1x05A17 SER 77 HB3 0.00 0.05 -0.14 -0.04 3.93 3.81 1x05A17 ASN 78 H 0.01 0.13 0.10 -0.55 8.53 8.21 1x05A17 ASN 78 HA 0.00 0.01 0.37 -0.75 4.76 4.39 1x05A17 ASN 78 HB2 0.00 0.00 0.17 -0.04 2.88 3.02 1x05A17 ASN 78 HB3 0.00 0.00 0.16 -0.04 2.79 2.91 1x05A17 ASN 78 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1x05A17 ASN 78 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 1x05A17 GLY 79 H 0.00 0.12 0.32 -0.55 8.43 8.32 1x05A17 GLY 79 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 1x05A17 GLY 79 HA3 -0.00 0.16 0.88 -0.51 4.01 4.54 1x05A17 ARG 80 H -0.01 0.23 0.14 -0.55 8.46 8.27 1x05A17 ARG 80 HA -0.01 0.19 0.97 -0.75 4.34 4.73 1x05A17 ARG 80 HB2 -0.01 -0.05 -0.04 -0.04 1.90 1.76 1x05A17 ARG 80 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 1x05A17 ARG 80 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.59 1x05A17 ARG 80 HG3 -0.02 0.03 0.09 -0.04 1.67 1.73 1x05A17 ARG 80 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.23 1x05A17 ARG 80 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1x05A17 LYS 81 H -0.02 0.16 0.04 -0.55 8.42 8.05 1x05A17 LYS 81 HA -0.02 0.09 0.38 -0.75 4.32 4.02 1x05A17 LYS 81 HB2 -0.01 0.17 -0.30 -0.04 1.87 1.69 1x05A17 LYS 81 HB3 -0.01 -0.05 -0.10 -0.04 1.79 1.58 1x05A17 LYS 81 HG2 -0.02 -0.02 0.09 -0.04 1.46 1.47 1x05A17 LYS 81 HG3 -0.01 0.04 0.08 -0.04 1.46 1.53 1x05A17 LYS 81 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1x05A17 LYS 81 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 1x05A17 LYS 81 HE2 -0.02 -0.03 -0.18 -0.04 2.99 2.72 1x05A17 LYS 81 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1x05A17 SER 82 H -0.02 0.08 0.06 -0.55 8.46 8.03 1x05A17 SER 82 HA -0.03 0.01 0.38 -0.75 4.49 4.10 1x05A17 SER 82 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.00 1x05A17 SER 82 HB3 -0.04 0.15 -0.02 -0.04 3.93 3.98 1x05A17 GLU 83 H -0.05 0.08 0.20 -0.55 8.60 8.28 1x05A17 GLU 83 HA -0.08 0.12 0.34 -0.75 4.29 3.92 1x05A17 GLU 83 HB2 -0.08 -0.10 0.16 -0.04 2.09 2.03 1x05A17 GLU 83 HB3 -0.11 0.00 0.03 -0.04 1.99 1.88 1x05A17 GLU 83 HG2 -0.04 -0.02 0.15 -0.04 2.34 2.39 1x05A17 GLU 83 HG3 -0.04 0.01 0.07 -0.04 2.34 2.33 1x05A17 GLU 84 H -0.11 0.00 -0.09 -0.55 8.60 7.86 1x05A17 GLU 84 HA -0.41 -0.06 0.30 -0.75 4.29 3.37 1x05A17 GLU 84 HB2 -0.07 -0.07 0.11 -0.04 2.09 2.01 1x05A17 GLU 84 HB3 -0.13 0.05 0.01 -0.04 1.99 1.88 1x05A17 GLU 84 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1x05A17 GLU 84 HG3 -0.09 -0.06 0.07 -0.04 2.34 2.22 1x05A17 GLU 85 H -0.33 -0.02 0.21 -0.55 8.60 7.92 1x05A17 GLU 85 HA -0.10 0.14 0.32 -0.75 4.29 3.89 1x05A17 GLU 85 HB2 -0.21 -0.07 0.10 -0.04 2.09 1.87 1x05A17 GLU 85 HB3 -0.12 0.04 0.06 -0.04 1.99 1.93 1x05A17 GLU 85 HG2 -0.07 0.01 0.11 -0.04 2.34 2.35 1x05A17 GLU 85 HG3 -0.10 -0.01 0.09 -0.04 2.34 2.28 1x05A17 ASN 86 H -0.04 0.21 0.09 -0.55 8.53 8.24 1x05A17 ASN 86 HA 0.01 0.13 0.52 -0.75 4.76 4.67 1x05A17 ASN 86 HB2 0.07 0.03 0.16 -0.04 2.88 3.10 1x05A17 ASN 86 HB3 0.09 0.03 0.09 -0.04 2.79 2.95 1x05A17 ASN 86 HD21 0.03 0.20 -0.28 -0.04 7.03 6.94 1x05A17 ASN 86 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 1x05A17 LEU 87 H 0.03 0.19 0.23 -0.55 8.37 8.27 1x05A17 LEU 87 HA -0.20 0.31 1.11 -0.75 4.35 4.82 1x05A17 LEU 87 HB2 0.12 -0.08 -0.01 -0.04 1.64 1.63 1x05A17 LEU 87 HB3 0.08 0.04 -0.12 -0.04 1.64 1.60 1x05A17 LEU 87 HG -0.04 0.26 -0.08 -0.04 1.64 1.74 1x05A17 LEU 87 HD13 0.12 -0.05 -0.09 -0.04 0.93 0.88 1x05A17 LEU 87 HD23 -0.46 -0.01 -0.43 -0.04 0.89 -0.05 1x05A17 PHE 88 H -0.34 0.32 0.30 -0.55 8.34 8.07 1x05A17 PHE 88 HA 0.10 -0.22 0.64 -0.75 4.62 4.38 1x05A17 PHE 88 HB2 0.04 0.32 0.19 -0.04 3.15 3.66 1x05A17 PHE 88 HB3 0.06 0.10 0.01 -0.04 3.06 3.18 1x05A17 PHE 88 HD2 0.00 0.04 -0.34 -0.04 7.28 6.94 1x05A17 PHE 88 HE2 -0.16 -0.05 -0.17 -0.04 7.38 6.97 1x05A17 PHE 88 HZ -0.62 -0.03 -0.20 -0.04 7.32 6.43 1x05A17 GLU 89 H 0.21 0.13 -0.10 -0.55 8.60 8.30 1x05A17 GLU 89 HA -0.03 0.43 1.01 -0.75 4.29 4.95 1x05A17 GLU 89 HB2 0.10 -0.06 -0.09 -0.04 2.09 1.99 1x05A17 GLU 89 HB3 0.09 0.01 -0.12 -0.04 1.99 1.93 1x05A17 GLU 89 HG2 -0.05 -0.01 -0.17 -0.04 2.34 2.07 1x05A17 GLU 89 HG3 -0.28 -0.03 -0.07 -0.04 2.34 1.92 1x05A17 ILE 90 H -0.02 0.19 0.23 -0.55 8.25 8.11 1x05A17 ILE 90 HA 0.04 0.21 1.05 -0.75 4.18 4.73 1x05A17 ILE 90 HB 0.08 -0.09 0.11 -0.04 1.89 1.95 1x05A17 ILE 90 HG12 0.04 0.04 -0.04 -0.04 1.49 1.50 1x05A17 ILE 90 HG13 0.30 -0.06 -0.64 -0.04 1.21 0.77 1x05A17 ILE 90 HG23 0.03 0.05 -0.11 -0.04 0.93 0.86 1x05A17 ILE 90 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1x05A17 ILE 91 H -0.03 0.23 0.07 -0.55 8.25 7.97 1x05A17 ILE 91 HA -0.25 0.39 0.68 -0.75 4.18 4.24 1x05A17 ILE 91 HB -0.09 -0.02 0.00 -0.04 1.89 1.74 1x05A17 ILE 91 HG12 -0.27 0.04 -0.12 -0.04 1.49 1.09 1x05A17 ILE 91 HG13 -0.08 -0.17 -0.20 -0.04 1.21 0.72 1x05A17 ILE 91 HG23 -0.36 0.08 -0.11 -0.04 0.93 0.50 1x05A17 ILE 91 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1x05A17 THR 92 H -0.12 0.21 0.18 -0.55 8.28 8.00 1x05A17 THR 92 HA 0.06 0.26 0.99 -0.75 4.39 4.94 1x05A17 THR 92 HB 0.14 -0.06 0.23 -0.04 4.32 4.59 1x05A17 THR 92 HG23 0.20 0.07 -0.13 -0.04 1.22 1.33 1x05A17 ALA 93 H 0.13 0.15 0.02 -0.55 8.40 8.15 1x05A17 ALA 93 HA -0.03 0.28 0.47 -0.75 4.34 4.30 1x05A17 ALA 93 HB3 -0.32 -0.01 0.06 -0.04 1.41 1.10 1x05A17 ASP 94 H -0.04 -0.06 -0.43 -0.55 8.40 7.32 1x05A17 ASP 94 HA -0.06 0.24 0.66 -0.75 4.63 4.71 1x05A17 ASP 94 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 1x05A17 ASP 94 HB3 -0.01 -0.12 0.04 -0.04 2.70 2.57 1x05A17 GLU 95 H -0.08 0.72 -0.37 -0.55 8.60 8.33 1x05A17 GLU 95 HA -0.17 0.12 0.29 -0.75 4.29 3.77 1x05A17 GLU 95 HB2 -0.02 0.11 0.25 -0.04 2.09 2.39 1x05A17 GLU 95 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.99 1x05A17 GLU 95 HG2 -0.05 0.08 -0.33 -0.04 2.34 2.00 1x05A17 GLU 95 HG3 -0.03 0.10 -0.69 -0.04 2.34 1.68 1x05A17 VAL 96 H -0.10 -0.13 -0.41 -0.55 8.24 7.05 1x05A17 VAL 96 HA -0.15 0.10 0.41 -0.75 4.13 3.73 1x05A17 VAL 96 HB -0.01 -0.09 0.07 -0.04 2.12 2.05 1x05A17 VAL 96 HG13 -0.51 0.04 -0.08 -0.04 0.97 0.38 1x05A17 VAL 96 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 1x05A17 HIS 97 H -0.16 0.15 0.22 -0.55 8.41 8.08 1x05A17 HIS 97 HA -0.25 0.23 0.84 -0.75 4.63 4.70 1x05A17 HIS 97 HB2 -0.34 -0.02 0.06 -0.04 3.26 2.92 1x05A17 HIS 97 HB3 -0.41 -0.04 -0.03 -0.04 3.20 2.68 1x05A17 HIS 97 HD2 -0.14 -0.11 0.14 -0.04 6.97 6.81 1x05A17 HIS 97 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 1x05A17 TYR 98 H -0.19 0.15 0.20 -0.55 8.29 7.90 1x05A17 TYR 98 HA -0.29 0.20 0.92 -0.75 4.56 4.63 1x05A17 TYR 98 HB2 -0.16 0.07 0.09 -0.04 3.06 3.01 1x05A17 TYR 98 HB3 -0.21 -0.03 -0.09 -0.04 2.98 2.61 1x05A17 TYR 98 HD2 -0.13 0.12 -0.09 -0.04 7.15 7.01 1x05A17 TYR 98 HE2 -0.08 -0.04 -0.10 -0.04 6.85 6.59 1x05A17 PHE 99 H -0.05 0.20 0.18 -0.55 8.34 8.11 1x05A17 PHE 99 HA -0.13 0.32 1.06 -0.75 4.62 5.12 1x05A17 PHE 99 HB2 -0.39 -0.06 0.27 -0.04 3.15 2.93 1x05A17 PHE 99 HB3 -0.22 -0.00 0.02 -0.04 3.06 2.82 1x05A17 PHE 99 HD2 -0.13 0.05 -0.06 -0.04 7.28 7.10 1x05A17 PHE 99 HE2 -0.07 0.01 -0.09 -0.04 7.38 7.19 1x05A17 PHE 99 HZ -0.08 0.02 -0.09 -0.04 7.32 7.14 1x05A17 LEU 100 H -0.49 0.44 0.24 -0.55 8.37 8.01 1x05A17 LEU 100 HA -0.15 0.45 0.93 -0.75 4.35 4.82 1x05A17 LEU 100 HB2 -0.96 0.03 -0.06 -0.04 1.64 0.62 1x05A17 LEU 100 HB3 -0.58 -0.06 -0.11 -0.04 1.64 0.86 1x05A17 LEU 100 HG -0.85 0.03 -0.22 -0.04 1.64 0.56 1x05A17 LEU 100 HD13 -0.49 0.09 -0.39 -0.04 0.93 0.10 1x05A17 LEU 100 HD23 -0.19 -0.01 -0.36 -0.04 0.89 0.29 1x05A17 GLN 101 H -0.03 -0.01 0.23 -0.55 8.47 8.11 1x05A17 GLN 101 HA -0.20 0.28 0.96 -0.75 4.36 4.65 1x05A17 GLN 101 HB2 -0.43 0.00 -0.11 -0.04 2.15 1.57 1x05A17 GLN 101 HB3 -0.14 -0.09 0.09 -0.04 2.02 1.83 1x05A17 GLN 101 HG2 -0.14 0.21 -0.39 -0.04 2.40 2.04 1x05A17 GLN 101 HG3 -0.34 -0.05 -0.32 -0.04 2.39 1.64 1x05A17 GLN 101 HE21 -0.69 -0.07 -0.06 -0.04 6.97 6.11 1x05A17 GLN 101 HE22 -0.37 0.04 -0.05 -0.04 7.69 7.26 1x05A17 ALA 102 H 0.01 0.93 0.30 -0.55 8.40 9.10 1x05A17 ALA 102 HA 0.15 0.08 0.76 -0.75 4.34 4.58 1x05A17 ALA 102 HB3 0.30 0.08 0.01 -0.04 1.41 1.76 1x05A17 ALA 103 H 0.11 0.19 0.20 -0.55 8.40 8.35 1x05A17 ALA 103 HA 0.01 0.06 0.35 -0.75 4.34 4.01 1x05A17 ALA 103 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 1x05A17 THR 104 H 0.09 -0.02 -0.08 -0.55 8.28 7.71 1x05A17 THR 104 HA 0.03 0.34 0.95 -0.75 4.39 4.96 1x05A17 THR 104 HB 0.03 0.07 0.17 -0.04 4.32 4.54 1x05A17 THR 104 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 1x05A17 PRO 105 HA 0.06 0.15 0.57 -0.51 4.44 4.71 1x05A17 PRO 105 HB2 0.03 0.06 0.04 -0.04 2.28 2.37 1x05A17 PRO 105 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 1x05A17 PRO 105 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1x05A17 PRO 105 HG3 0.02 0.11 0.11 -0.04 2.03 2.22 1x05A17 PRO 105 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 1x05A17 PRO 105 HD3 0.02 0.25 0.29 -0.04 3.65 4.17 1x05A17 LYS 106 H 0.04 0.09 -0.19 -0.55 8.42 7.80 1x05A17 LYS 106 HA 0.03 0.21 0.63 -0.75 4.32 4.43 1x05A17 LYS 106 HB2 0.01 0.08 0.07 -0.04 1.87 1.99 1x05A17 LYS 106 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 1x05A17 LYS 106 HG2 0.03 -0.14 -0.10 -0.04 1.46 1.21 1x05A17 LYS 106 HG3 0.01 0.04 -0.23 -0.04 1.46 1.24 1x05A17 LYS 106 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1x05A17 LYS 106 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1x05A17 LYS 106 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1x05A17 LYS 106 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1x05A17 GLU 107 H 0.08 0.05 -0.27 -0.55 8.60 7.91 1x05A17 GLU 107 HA 0.05 0.13 0.43 -0.75 4.29 4.15 1x05A17 GLU 107 HB2 0.11 -0.01 0.10 -0.04 2.09 2.25 1x05A17 GLU 107 HB3 0.19 0.07 0.08 -0.04 1.99 2.29 1x05A17 GLU 107 HG2 0.50 0.01 -0.05 -0.04 2.34 2.76 1x05A17 GLU 107 HG3 0.30 -0.04 0.02 -0.04 2.34 2.58 1x05A17 ARG 108 H 0.16 0.30 -0.25 -0.55 8.46 8.12 1x05A17 ARG 108 HA 0.34 0.04 0.26 -0.75 4.34 4.22 1x05A17 ARG 108 HB2 0.26 0.08 0.04 -0.04 1.90 2.23 1x05A17 ARG 108 HB3 0.14 0.09 0.05 -0.04 1.80 2.04 1x05A17 ARG 108 HG2 0.22 -0.07 -0.17 -0.04 1.67 1.60 1x05A17 ARG 108 HG3 0.39 0.13 -0.20 -0.04 1.67 1.95 1x05A17 ARG 108 HD2 0.08 -0.01 -0.30 -0.04 3.22 2.94 1x05A17 ARG 108 HD3 0.12 -0.00 -0.10 -0.04 3.22 3.20 1x05A17 THR 109 H 0.06 0.22 -0.41 -0.55 8.28 7.60 1x05A17 THR 109 HA -0.01 0.07 0.43 -0.75 4.39 4.12 1x05A17 THR 109 HB 0.02 0.07 0.13 -0.04 4.32 4.50 1x05A17 THR 109 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1x05A17 GLU 110 H 0.01 0.41 -0.21 -0.55 8.60 8.26 1x05A17 GLU 110 HA -0.05 0.04 0.35 -0.75 4.29 3.87 1x05A17 GLU 110 HB2 -0.06 -0.01 0.22 -0.04 2.09 2.19 1x05A17 GLU 110 HB3 -0.17 -0.01 -0.02 -0.04 1.99 1.75 1x05A17 GLU 110 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 1x05A17 GLU 110 HG3 -0.03 0.12 -0.02 -0.04 2.34 2.38 1x05A17 TRP 111 H 0.11 0.86 -0.07 -0.55 7.97 8.31 1x05A17 TRP 111 HA -0.09 -0.01 0.28 -0.75 4.62 4.05 1x05A17 TRP 111 HB2 -0.25 0.14 0.07 -0.04 3.23 3.16 1x05A17 TRP 111 HB3 -0.42 0.00 -0.11 -0.04 3.23 2.66 1x05A17 TRP 111 HD1 0.09 -0.05 -0.18 -0.04 7.22 7.04 1x05A17 TRP 111 HE1 0.09 -0.01 -0.17 -0.04 10.20 10.07 1x05A17 TRP 111 HE3 -0.05 -0.04 -0.12 -0.04 7.59 7.33 1x05A17 TRP 111 HZ2 0.14 0.03 -0.26 -0.04 7.44 7.30 1x05A17 TRP 111 HZ3 0.06 -0.02 -0.21 -0.04 7.13 6.92 1x05A17 TRP 111 HH2 0.17 0.17 -0.31 -0.04 7.19 7.17 1x05A17 ILE 112 H -0.16 0.52 -0.18 -0.55 8.25 7.88 1x05A17 ILE 112 HA -0.14 -0.02 0.30 -0.75 4.18 3.56 1x05A17 ILE 112 HB -0.11 0.14 0.18 -0.04 1.89 2.05 1x05A17 ILE 112 HG12 -0.09 -0.03 -0.02 -0.04 1.49 1.30 1x05A17 ILE 112 HG13 -0.42 -0.07 0.03 -0.04 1.21 0.71 1x05A17 ILE 112 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1x05A17 ILE 112 HD13 -0.12 0.02 -0.05 -0.04 0.88 0.69 1x05A17 LYS 113 H -0.04 0.64 -0.13 -0.55 8.42 8.33 1x05A17 LYS 113 HA -0.02 -0.03 0.38 -0.75 4.32 3.89 1x05A17 LYS 113 HB2 -0.04 0.08 0.09 -0.04 1.87 1.96 1x05A17 LYS 113 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1x05A17 LYS 113 HG2 -0.03 -0.09 0.07 -0.04 1.46 1.37 1x05A17 LYS 113 HG3 -0.03 0.08 -0.02 -0.04 1.46 1.45 1x05A17 LYS 113 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1x05A17 LYS 113 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1x05A17 LYS 113 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1x05A17 LYS 113 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1x05A17 ALA 114 H -0.05 0.81 -0.19 -0.55 8.40 8.42 1x05A17 ALA 114 HA -0.07 -0.04 0.35 -0.75 4.34 3.83 1x05A17 ALA 114 HB3 -0.17 -0.03 0.05 -0.04 1.41 1.22 1x05A17 ILE 115 H 0.09 0.84 0.01 -0.55 8.25 8.64 1x05A17 ILE 115 HA 0.09 -0.07 0.33 -0.75 4.18 3.77 1x05A17 ILE 115 HB 0.04 0.14 0.06 -0.04 1.89 2.09 1x05A17 ILE 115 HG12 0.13 -0.04 -0.11 -0.04 1.49 1.43 1x05A17 ILE 115 HG13 0.33 -0.07 -0.10 -0.04 1.21 1.33 1x05A17 ILE 115 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.74 1x05A17 ILE 115 HD13 0.12 0.01 -0.28 -0.04 0.88 0.69 1x05A17 GLN 116 H 0.00 0.73 -0.17 -0.55 8.47 8.49 1x05A17 GLN 116 HA -0.00 0.03 0.31 -0.75 4.36 3.95 1x05A17 GLN 116 HB2 -0.01 0.09 0.16 -0.04 2.15 2.34 1x05A17 GLN 116 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.92 1x05A17 GLN 116 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.29 1x05A17 GLN 116 HG3 -0.02 -0.04 -0.32 -0.04 2.39 1.97 1x05A17 GLN 116 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 1x05A17 GLN 116 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 1x05A17 MET 117 H -0.01 0.92 -0.03 -0.55 8.47 8.80 1x05A17 MET 117 HA -0.02 -0.03 0.32 -0.75 4.52 4.04 1x05A17 MET 117 HB2 -0.03 -0.08 0.07 -0.04 2.15 2.07 1x05A17 MET 117 HB3 -0.03 0.20 0.20 -0.04 2.03 2.36 1x05A17 MET 117 HG2 -0.02 0.02 -0.13 -0.04 2.63 2.46 1x05A17 MET 117 HG3 -0.02 -0.06 -0.41 -0.04 2.56 2.03 1x05A17 MET 117 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.98 1x05A17 ALA 118 H -0.00 0.45 -0.33 -0.55 8.40 7.97 1x05A17 ALA 118 HA -0.02 0.01 0.47 -0.75 4.34 4.05 1x05A17 ALA 118 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1x05A17 SER 119 H -0.01 0.73 0.10 -0.55 8.46 8.73 1x05A17 SER 119 HA -0.07 -0.17 0.10 -0.75 4.49 3.60 1x05A17 SER 119 HB2 -0.02 0.18 0.05 -0.04 3.95 4.12 1x05A17 SER 119 HB3 -0.02 -0.17 0.06 -0.04 3.93 3.76 1x05A17 ARG 120 H -0.02 0.67 -0.70 -0.55 8.46 7.86 1x05A17 ARG 120 HA -0.02 -0.07 0.12 -0.75 4.34 3.62 1x05A17 ARG 120 HB2 -0.02 0.25 0.09 -0.04 1.90 2.18 1x05A17 ARG 120 HB3 -0.01 -0.10 -0.09 -0.04 1.80 1.55 1x05A17 ARG 120 HG2 -0.01 0.10 -0.06 -0.04 1.67 1.66 1x05A17 ARG 120 HG3 -0.01 -0.11 -0.13 -0.04 1.67 1.37 1x05A17 ARG 120 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1x05A17 ARG 120 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1x05A17 THR 121 H -0.03 0.56 -0.06 -0.55 8.28 8.20 1x05A17 THR 121 HA -0.02 -0.03 0.36 -0.75 4.39 3.94 1x05A17 THR 121 HB -0.02 0.08 0.23 -0.04 4.32 4.56 1x05A17 THR 121 HG23 -0.05 -0.12 -0.05 -0.04 1.22 0.95 1x05A17 GLY 122 H -0.05 0.25 -0.43 -0.55 8.43 7.65 1x05A17 GLY 122 HA2 -0.04 -0.01 0.72 -0.51 4.01 4.17 1x05A17 GLY 122 HA3 -0.07 -0.12 0.43 -0.51 4.01 3.74 1x05A17 LYS 123 H -0.03 0.91 0.32 -0.55 8.42 9.06 1x05A17 LYS 123 HA -0.01 -0.04 0.53 -0.75 4.32 4.04 1x05A17 LYS 123 HB2 0.00 -0.01 -0.33 -0.04 1.87 1.49 1x05A17 LYS 123 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 1x05A17 LYS 123 HG2 0.01 -0.12 0.04 -0.04 1.46 1.35 1x05A17 LYS 123 HG3 -0.00 -0.09 0.19 -0.04 1.46 1.51 1x05A17 LYS 123 HD2 -0.00 0.04 0.20 -0.04 1.69 1.89 1x05A17 LYS 123 HD3 0.00 0.08 0.08 -0.04 1.68 1.80 1x05A17 LYS 123 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1x05A17 LYS 123 HE3 0.01 -0.06 0.03 -0.04 2.99 2.92 1x05A17 SER 124 H -0.00 0.08 0.15 -0.55 8.46 8.14 1x05A17 SER 124 HA -0.01 0.05 0.34 -0.75 4.49 4.12 1x05A17 SER 124 HB2 -0.00 0.02 0.06 -0.04 3.95 4.00 1x05A17 SER 124 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.02 1x05A17 GLY 125 H 0.00 -0.01 -0.02 -0.55 8.43 7.85 1x05A17 GLY 125 HA2 0.01 0.03 0.21 -0.51 4.01 3.74 1x05A17 GLY 125 HA3 0.01 0.33 0.80 -0.51 4.01 4.64 1x05A17 PRO 126 HA 0.00 0.08 0.47 -0.51 4.44 4.48 1x05A17 PRO 126 HB2 0.00 0.01 0.21 -0.04 2.28 2.47 1x05A17 PRO 126 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1x05A17 PRO 126 HG2 0.00 0.03 0.03 -0.04 2.03 2.06 1x05A17 PRO 126 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 1x05A17 PRO 126 HD2 0.00 0.18 0.02 -0.04 3.68 3.85 1x05A17 PRO 126 HD3 0.01 0.11 0.10 -0.04 3.65 3.83 1x05A17 SER 127 H 0.00 0.72 -0.31 -0.55 8.46 8.33 1x05A17 SER 127 HA 0.01 0.05 0.52 -0.75 4.49 4.31 1x05A17 SER 127 HB2 0.01 0.03 -0.43 -0.04 3.95 3.51 1x05A17 SER 127 HB3 0.01 0.01 0.00 -0.04 3.93 3.90 1x05A17 SER 128 H 0.01 0.21 0.00 -0.55 8.46 8.13 1x05A17 SER 128 HA 0.00 0.20 1.02 -0.75 4.49 4.96 1x05A17 SER 128 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1x05A17 SER 128 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 1x05A17 GLY 129 H 0.00 0.20 -0.05 -0.55 8.43 8.04 1x05A17 GLY 129 HA2 0.01 0.24 0.69 -0.51 4.01 4.43 1x05A17 GLY 129 HA3 0.01 0.06 0.11 -0.51 4.01 3.68