============================================================================= 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 11.327 2.708 3.108 -99.200 -91.000 HIS 29 0.900 -2.386 -15.973 -13.120 -99.200 -91.000 TRP 34 1.040 -6.273 -16.563 -1.055 -99.200 -91.000 TRP6 34 1.020 -7.087 -14.366 -1.210 -99.200 -91.000 PHE 39 1.000 0.389 -6.239 1.530 -99.200 -91.000 TYR 47 0.840 5.811 5.529 -2.496 -99.200 -91.000 HIS 49 0.900 7.675 0.927 1.212 -99.200 -91.000 TYR 50 0.840 5.272 -5.431 -0.997 -99.200 -91.000 TYR 51 0.840 8.028 -4.030 5.770 -99.200 -91.000 HIS 64 0.900 4.247 6.220 -6.857 -99.200 -91.000 PHE 88 1.000 -8.302 -5.433 1.012 -99.200 -91.000 HIS 97 0.900 -6.643 -4.266 -11.740 -99.200 -91.000 TYR 98 0.840 -0.567 -5.485 -6.088 -99.200 -91.000 PHE 99 1.000 -9.063 -9.189 -6.710 -99.200 -91.000 TRP 111 1.040 -5.731 -3.513 5.764 -99.200 -91.000 TRP6 111 1.020 -3.724 -2.295 5.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x05A16 GLY 1 HA2 0.00 -0.01 0.17 -0.51 4.01 3.66 1x05A16 GLY 1 HA3 0.00 -0.07 0.12 -0.51 4.01 3.55 1x05A16 SER 2 H 0.00 0.09 0.07 -0.55 8.46 8.07 1x05A16 SER 2 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 1x05A16 SER 2 HB2 0.00 0.00 -0.24 -0.04 3.95 3.67 1x05A16 SER 2 HB3 0.00 0.07 0.26 -0.04 3.93 4.22 1x05A16 SER 3 H 0.00 0.12 0.04 -0.55 8.46 8.07 1x05A16 SER 3 HA 0.00 0.25 0.96 -0.75 4.49 4.95 1x05A16 SER 3 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 1x05A16 SER 3 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 1x05A16 GLY 4 H 0.00 0.24 -0.01 -0.55 8.43 8.11 1x05A16 GLY 4 HA2 0.00 0.13 0.73 -0.51 4.01 4.36 1x05A16 GLY 4 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1x05A16 SER 5 H 0.00 0.27 0.02 -0.55 8.46 8.20 1x05A16 SER 5 HA 0.00 0.18 0.89 -0.75 4.49 4.81 1x05A16 SER 5 HB2 0.00 0.06 -0.05 -0.04 3.95 3.92 1x05A16 SER 5 HB3 0.00 -0.03 -0.19 -0.04 3.93 3.68 1x05A16 SER 6 H 0.00 0.18 0.06 -0.55 8.46 8.16 1x05A16 SER 6 HA -0.00 0.11 0.70 -0.75 4.49 4.54 1x05A16 SER 6 HB2 -0.00 0.01 0.06 -0.04 3.95 3.99 1x05A16 SER 6 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1x05A16 GLY 7 H 0.00 0.37 0.26 -0.55 8.43 8.52 1x05A16 GLY 7 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1x05A16 GLY 7 HA3 0.00 0.16 0.56 -0.51 4.01 4.21 1x05A16 VAL 8 H 0.00 0.24 0.18 -0.55 8.24 8.11 1x05A16 VAL 8 HA 0.00 0.17 0.88 -0.75 4.13 4.43 1x05A16 VAL 8 HB 0.00 -0.05 -0.11 -0.04 2.12 1.92 1x05A16 VAL 8 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1x05A16 VAL 8 HG23 0.00 -0.01 0.10 -0.04 0.95 1.01 1x05A16 ILE 9 H 0.01 0.05 0.13 -0.55 8.25 7.89 1x05A16 ILE 9 HA 0.01 0.08 0.34 -0.75 4.18 3.86 1x05A16 ILE 9 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 1x05A16 ILE 9 HG12 0.01 0.01 0.04 -0.04 1.49 1.50 1x05A16 ILE 9 HG13 0.01 0.05 0.06 -0.04 1.21 1.29 1x05A16 ILE 9 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1x05A16 ILE 9 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1x05A16 LEU 10 H 0.02 0.26 0.23 -0.55 8.37 8.32 1x05A16 LEU 10 HA 0.03 0.08 0.75 -0.75 4.35 4.46 1x05A16 LEU 10 HB2 0.03 0.11 -0.16 -0.04 1.64 1.59 1x05A16 LEU 10 HB3 0.04 0.06 0.02 -0.04 1.64 1.72 1x05A16 LEU 10 HG 0.07 -0.08 0.12 -0.04 1.64 1.70 1x05A16 LEU 10 HD13 0.04 0.03 0.02 -0.04 0.93 0.98 1x05A16 LEU 10 HD23 0.15 0.13 -0.18 -0.04 0.89 0.95 1x05A16 LYS 11 H 0.08 0.10 0.09 -0.55 8.42 8.13 1x05A16 LYS 11 HA -0.02 0.11 0.33 -0.75 4.32 3.98 1x05A16 LYS 11 HB2 -0.05 -0.05 0.03 -0.04 1.87 1.76 1x05A16 LYS 11 HB3 -0.12 -0.08 0.17 -0.04 1.79 1.72 1x05A16 LYS 11 HG2 0.03 0.04 0.04 -0.04 1.46 1.52 1x05A16 LYS 11 HG3 0.14 0.05 0.08 -0.04 1.46 1.69 1x05A16 LYS 11 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 1x05A16 LYS 11 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1x05A16 LYS 11 HE2 0.07 0.02 -0.00 -0.04 2.99 3.03 1x05A16 LYS 11 HE3 0.19 0.02 0.00 -0.04 2.99 3.16 1x05A16 GLU 12 H -0.12 0.09 0.17 -0.55 8.60 8.19 1x05A16 GLU 12 HA -0.02 0.35 0.90 -0.75 4.29 4.76 1x05A16 GLU 12 HB2 -0.02 0.02 0.01 -0.04 2.09 2.06 1x05A16 GLU 12 HB3 -0.01 0.10 0.08 -0.04 1.99 2.12 1x05A16 GLU 12 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1x05A16 GLU 12 HG3 -0.07 -0.05 0.07 -0.04 2.34 2.24 1x05A16 GLU 13 H -0.35 -0.01 0.01 -0.55 8.60 7.70 1x05A16 GLU 13 HA -0.17 0.24 0.67 -0.75 4.29 4.27 1x05A16 GLU 13 HB2 -0.69 0.03 0.05 -0.04 2.09 1.44 1x05A16 GLU 13 HB3 -0.52 -0.01 0.02 -0.04 1.99 1.44 1x05A16 GLU 13 HG2 -1.11 -0.13 -0.03 -0.04 2.34 1.04 1x05A16 GLU 13 HG3 -3.57 0.08 -0.32 -0.04 2.34 -1.51 1x05A16 PHE 14 H -0.14 0.06 -0.59 -0.55 8.34 7.11 1x05A16 PHE 14 HA -0.04 0.22 0.66 -0.75 4.62 4.70 1x05A16 PHE 14 HB2 -0.06 -0.03 -0.03 -0.04 3.15 2.99 1x05A16 PHE 14 HB3 -0.06 0.07 0.08 -0.04 3.06 3.11 1x05A16 PHE 14 HD2 -0.18 0.06 -0.07 -0.04 7.28 7.05 1x05A16 PHE 14 HE2 -1.21 0.00 -0.08 -0.04 7.38 6.04 1x05A16 PHE 14 HZ -0.29 0.02 -0.09 -0.04 7.32 6.91 1x05A16 ARG 15 H 0.06 0.20 -0.31 -0.55 8.46 7.86 1x05A16 ARG 15 HA 0.07 0.24 0.89 -0.75 4.34 4.79 1x05A16 ARG 15 HB2 0.03 0.02 0.18 -0.04 1.90 2.09 1x05A16 ARG 15 HB3 0.04 0.08 -0.03 -0.04 1.80 1.85 1x05A16 ARG 15 HG2 0.01 -0.02 0.08 -0.04 1.67 1.71 1x05A16 ARG 15 HG3 0.01 -0.30 -0.26 -0.04 1.67 1.08 1x05A16 ARG 15 HD2 0.04 0.07 -0.02 -0.04 3.22 3.27 1x05A16 ARG 15 HD3 0.05 0.09 -0.45 -0.04 3.22 2.87 1x05A16 GLY 16 H 0.10 -0.07 -0.24 -0.55 8.43 7.66 1x05A16 GLY 16 HA2 0.06 0.23 0.86 -0.51 4.01 4.65 1x05A16 GLY 16 HA3 0.08 0.18 0.32 -0.51 4.01 4.09 1x05A16 VAL 17 H 0.08 0.44 0.17 -0.55 8.24 8.38 1x05A16 VAL 17 HA 0.06 0.12 0.71 -0.75 4.13 4.26 1x05A16 VAL 17 HB 0.04 0.06 -0.20 -0.04 2.12 1.98 1x05A16 VAL 17 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 1x05A16 VAL 17 HG23 0.03 0.01 0.09 -0.04 0.95 1.03 1x05A16 ILE 18 H 0.05 0.14 0.15 -0.55 8.25 8.04 1x05A16 ILE 18 HA 0.10 0.28 0.99 -0.75 4.18 4.80 1x05A16 ILE 18 HB 0.04 -0.02 0.06 -0.04 1.89 1.94 1x05A16 ILE 18 HG12 0.07 -0.03 -0.11 -0.04 1.49 1.37 1x05A16 ILE 18 HG13 0.06 -0.02 -0.07 -0.04 1.21 1.14 1x05A16 ILE 18 HG23 0.08 -0.06 -0.06 -0.04 0.93 0.86 1x05A16 ILE 18 HD13 0.15 0.03 -0.24 -0.04 0.88 0.78 1x05A16 ILE 19 H 0.09 0.39 0.34 -0.55 8.25 8.52 1x05A16 ILE 19 HA 0.01 0.21 0.95 -0.75 4.18 4.59 1x05A16 ILE 19 HB 0.00 -0.00 -0.01 -0.04 1.89 1.83 1x05A16 ILE 19 HG12 0.10 -0.06 0.11 -0.04 1.49 1.59 1x05A16 ILE 19 HG13 0.09 0.05 -0.10 -0.04 1.21 1.21 1x05A16 ILE 19 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 1x05A16 ILE 19 HD13 0.11 -0.01 -0.19 -0.04 0.88 0.75 1x05A16 LYS 20 H 0.05 0.23 0.31 -0.55 8.42 8.44 1x05A16 LYS 20 HA -0.15 0.15 0.68 -0.75 4.32 4.25 1x05A16 LYS 20 HB2 -0.31 0.11 -0.20 -0.04 1.87 1.44 1x05A16 LYS 20 HB3 -0.53 -0.05 -0.04 -0.04 1.79 1.14 1x05A16 LYS 20 HG2 -1.23 0.01 -0.12 -0.04 1.46 0.08 1x05A16 LYS 20 HG3 -0.44 0.00 0.15 -0.04 1.46 1.13 1x05A16 LYS 20 HD2 -0.47 0.05 -0.06 -0.04 1.69 1.16 1x05A16 LYS 20 HD3 -1.04 -0.03 -0.16 -0.04 1.68 0.42 1x05A16 LYS 20 HE2 -0.82 -0.09 -0.04 -0.04 2.99 2.00 1x05A16 LYS 20 HE3 -1.06 0.03 -0.05 -0.04 2.99 1.87 1x05A16 GLN 21 H -0.12 0.28 0.23 -0.55 8.47 8.32 1x05A16 GLN 21 HA 0.34 0.29 0.92 -0.75 4.36 5.15 1x05A16 GLN 21 HB2 0.05 -0.01 -0.02 -0.04 2.15 2.14 1x05A16 GLN 21 HB3 0.13 -0.01 0.06 -0.04 2.02 2.17 1x05A16 GLN 21 HG2 0.18 -0.02 0.12 -0.04 2.40 2.64 1x05A16 GLN 21 HG3 0.11 0.00 -0.64 -0.04 2.39 1.82 1x05A16 GLN 21 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.92 1x05A16 GLN 21 HE22 0.00 0.02 -0.06 -0.04 7.69 7.62 1x05A16 GLY 22 H 0.35 0.35 0.26 -0.55 8.43 8.84 1x05A16 GLY 22 HA2 0.18 0.04 0.35 -0.51 4.01 4.07 1x05A16 GLY 22 HA3 0.29 0.11 0.60 -0.51 4.01 4.50 1x05A16 CYS 23 H 0.22 0.17 0.23 -0.55 8.50 8.58 1x05A16 CYS 23 HA 0.25 0.25 1.22 -0.75 4.58 5.55 1x05A16 CYS 23 HB2 0.14 0.00 0.00 -0.04 2.97 3.08 1x05A16 CYS 23 HB3 0.14 -0.01 -0.03 -0.04 2.97 3.02 1x05A16 LEU 24 H 0.31 0.98 0.48 -0.55 8.37 9.59 1x05A16 LEU 24 HA 0.13 0.23 0.93 -0.75 4.35 4.89 1x05A16 LEU 24 HB2 0.02 0.03 -0.10 -0.04 1.64 1.54 1x05A16 LEU 24 HB3 -0.18 -0.04 -0.11 -0.04 1.64 1.27 1x05A16 LEU 24 HG 0.16 0.02 -0.37 -0.04 1.64 1.41 1x05A16 LEU 24 HD13 -1.03 0.00 -0.20 -0.04 0.93 -0.34 1x05A16 LEU 24 HD23 0.15 -0.04 -0.13 -0.04 0.89 0.83 1x05A16 LEU 25 H 0.09 0.14 0.19 -0.55 8.37 8.24 1x05A16 LEU 25 HA 0.22 0.33 0.82 -0.75 4.35 4.97 1x05A16 LEU 25 HB2 0.25 -0.09 0.22 -0.04 1.64 1.98 1x05A16 LEU 25 HB3 0.46 -0.04 -0.04 -0.04 1.64 1.98 1x05A16 LEU 25 HG -0.11 0.02 -0.05 -0.04 1.64 1.45 1x05A16 LEU 25 HD13 0.10 -0.01 -0.26 -0.04 0.93 0.71 1x05A16 LEU 25 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1x05A16 LYS 26 H 0.20 0.46 0.14 -0.55 8.42 8.67 1x05A16 LYS 26 HA 0.05 0.12 0.65 -0.75 4.32 4.39 1x05A16 LYS 26 HB2 0.29 -0.02 -0.02 -0.04 1.87 2.09 1x05A16 LYS 26 HB3 0.07 0.00 -0.01 -0.04 1.79 1.82 1x05A16 LYS 26 HG2 0.04 0.08 -0.05 -0.04 1.46 1.48 1x05A16 LYS 26 HG3 0.10 -0.05 -0.15 -0.04 1.46 1.32 1x05A16 LYS 26 HD2 -0.28 0.00 -0.12 -0.04 1.69 1.24 1x05A16 LYS 26 HD3 -0.14 -0.04 -0.13 -0.04 1.68 1.33 1x05A16 LYS 26 HE2 -0.06 -0.05 -0.13 -0.04 2.99 2.71 1x05A16 LYS 26 HE3 0.01 0.07 -0.27 -0.04 2.99 2.76 1x05A16 GLN 27 H -0.15 0.32 0.25 -0.55 8.47 8.34 1x05A16 GLN 27 HA -0.30 0.08 0.72 -0.75 4.36 4.10 1x05A16 GLN 27 HB2 -1.03 0.11 0.15 -0.04 2.15 1.34 1x05A16 GLN 27 HB3 -0.58 0.06 -0.06 -0.04 2.02 1.39 1x05A16 GLN 27 HG2 -0.80 0.03 -0.04 -0.04 2.40 1.55 1x05A16 GLN 27 HG3 -2.87 -0.09 -0.11 -0.04 2.39 -0.72 1x05A16 GLN 27 HE21 -1.22 -0.10 -0.12 -0.04 6.97 5.48 1x05A16 GLN 27 HE22 -0.37 0.01 -0.06 -0.04 7.69 7.22 1x05A16 GLY 28 H -0.17 0.14 0.05 -0.55 8.43 7.89 1x05A16 GLY 28 HA2 -0.03 0.19 0.70 -0.51 4.01 4.35 1x05A16 GLY 28 HA3 -0.04 -0.12 0.38 -0.51 4.01 3.72 1x05A16 HIS 29 H -0.02 -0.13 0.12 -0.55 8.41 7.84 1x05A16 HIS 29 HA -0.15 0.18 0.49 -0.75 4.63 4.39 1x05A16 HIS 29 HB2 -0.11 0.20 -0.10 -0.04 3.26 3.22 1x05A16 HIS 29 HB3 -0.07 -0.14 0.00 -0.04 3.20 2.95 1x05A16 HIS 29 HD2 -0.06 -0.04 -0.20 -0.04 6.97 6.63 1x05A16 HIS 29 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.60 1x05A16 ARG 30 H 0.07 0.05 0.17 -0.55 8.46 8.20 1x05A16 ARG 30 HA -0.02 0.16 0.48 -0.75 4.34 4.22 1x05A16 ARG 30 HB2 0.03 -0.06 0.17 -0.04 1.90 2.00 1x05A16 ARG 30 HB3 0.01 0.02 -0.05 -0.04 1.80 1.74 1x05A16 ARG 30 HG2 0.06 0.05 0.05 -0.04 1.67 1.79 1x05A16 ARG 30 HG3 0.05 -0.00 0.03 -0.04 1.67 1.71 1x05A16 ARG 30 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1x05A16 ARG 30 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 1x05A16 ARG 31 H -0.03 -0.19 -0.02 -0.55 8.46 7.67 1x05A16 ARG 31 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1x05A16 ARG 31 HB2 -0.05 -0.21 0.09 -0.04 1.90 1.69 1x05A16 ARG 31 HB3 -0.04 0.28 -0.17 -0.04 1.80 1.83 1x05A16 ARG 31 HG2 0.01 0.07 -0.04 -0.04 1.67 1.66 1x05A16 ARG 31 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.66 1x05A16 ARG 31 HD2 -0.01 -0.14 0.06 -0.04 3.22 3.09 1x05A16 ARG 31 HD3 0.00 0.05 -0.00 -0.04 3.22 3.23 1x05A16 LYS 32 H -0.01 -0.01 0.16 -0.55 8.42 8.01 1x05A16 LYS 32 HA -0.04 0.17 0.53 -0.75 4.32 4.22 1x05A16 LYS 32 HB2 -0.00 0.00 0.19 -0.04 1.87 2.01 1x05A16 LYS 32 HB3 0.02 -0.16 0.20 -0.04 1.79 1.82 1x05A16 LYS 32 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 1x05A16 LYS 32 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1x05A16 LYS 32 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 1x05A16 LYS 32 HD3 0.04 0.02 -0.16 -0.04 1.68 1.54 1x05A16 LYS 32 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1x05A16 LYS 32 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1x05A16 ASN 33 H 0.05 -0.02 0.08 -0.55 8.53 8.09 1x05A16 ASN 33 HA 0.24 0.13 0.41 -0.75 4.76 4.78 1x05A16 ASN 33 HB2 0.09 -0.04 0.14 -0.04 2.88 3.03 1x05A16 ASN 33 HB3 0.14 0.18 0.08 -0.04 2.79 3.15 1x05A16 ASN 33 HD21 0.08 0.03 0.04 -0.04 7.03 7.14 1x05A16 ASN 33 HD22 0.06 0.00 0.02 -0.04 7.74 7.78 1x05A16 TRP 34 H 0.46 0.03 0.07 -0.55 7.97 7.99 1x05A16 TRP 34 HA 0.00 0.24 0.62 -0.75 4.62 4.73 1x05A16 TRP 34 HB2 0.01 -0.04 -0.03 -0.04 3.23 3.13 1x05A16 TRP 34 HB3 0.01 -0.10 -0.06 -0.04 3.23 3.04 1x05A16 TRP 34 HD1 -0.01 -0.16 -0.12 -0.04 7.22 6.90 1x05A16 TRP 34 HE1 -0.01 0.06 -0.08 -0.04 10.20 10.13 1x05A16 TRP 34 HE3 -0.02 -0.02 -0.08 -0.04 7.59 7.43 1x05A16 TRP 34 HZ2 0.02 0.02 -0.10 -0.04 7.44 7.34 1x05A16 TRP 34 HZ3 -0.09 -0.03 -0.19 -0.04 7.13 6.78 1x05A16 TRP 34 HH2 0.03 -0.07 -0.23 -0.04 7.19 6.87 1x05A16 LYS 35 H 0.29 0.19 -0.05 -0.55 8.42 8.30 1x05A16 LYS 35 HA 0.12 0.05 0.65 -0.75 4.32 4.39 1x05A16 LYS 35 HB2 0.08 0.04 -0.12 -0.04 1.87 1.83 1x05A16 LYS 35 HB3 0.08 0.05 -0.01 -0.04 1.79 1.87 1x05A16 LYS 35 HG2 0.07 -0.04 0.14 -0.04 1.46 1.59 1x05A16 LYS 35 HG3 0.07 0.14 -0.08 -0.04 1.46 1.55 1x05A16 LYS 35 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.61 1x05A16 LYS 35 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 1x05A16 LYS 35 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 1x05A16 LYS 35 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 1x05A16 VAL 36 H 0.10 0.11 0.11 -0.55 8.24 8.02 1x05A16 VAL 36 HA 0.13 0.10 0.45 -0.75 4.13 4.07 1x05A16 VAL 36 HB 0.08 -0.01 0.13 -0.04 2.12 2.27 1x05A16 VAL 36 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 1x05A16 VAL 36 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.95 1x05A16 ARG 37 H 0.17 0.48 0.44 -0.55 8.46 9.00 1x05A16 ARG 37 HA 0.09 0.08 0.72 -0.75 4.34 4.48 1x05A16 ARG 37 HB2 0.16 0.01 -0.02 -0.04 1.90 2.01 1x05A16 ARG 37 HB3 -0.04 0.03 -0.07 -0.04 1.80 1.68 1x05A16 ARG 37 HG2 0.06 0.02 0.23 -0.04 1.67 1.94 1x05A16 ARG 37 HG3 0.06 0.05 -0.18 -0.04 1.67 1.56 1x05A16 ARG 37 HD2 -0.08 -0.01 -0.11 -0.04 3.22 2.98 1x05A16 ARG 37 HD3 0.02 -0.05 -0.19 -0.04 3.22 2.95 1x05A16 LYS 38 H 0.09 0.53 0.29 -0.55 8.42 8.77 1x05A16 LYS 38 HA 0.21 0.15 0.97 -0.75 4.32 4.90 1x05A16 LYS 38 HB2 0.12 -0.03 0.02 -0.04 1.87 1.93 1x05A16 LYS 38 HB3 0.18 0.10 0.17 -0.04 1.79 2.20 1x05A16 LYS 38 HG2 0.17 -0.05 -0.13 -0.04 1.46 1.41 1x05A16 LYS 38 HG3 0.21 0.12 0.04 -0.04 1.46 1.79 1x05A16 LYS 38 HD2 0.09 -0.05 -0.09 -0.04 1.69 1.60 1x05A16 LYS 38 HD3 0.04 0.03 -0.07 -0.04 1.68 1.65 1x05A16 LYS 38 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.86 1x05A16 LYS 38 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 1x05A16 PHE 39 H 0.39 0.77 0.40 -0.55 8.34 9.34 1x05A16 PHE 39 HA 0.21 0.19 1.05 -0.75 4.62 5.33 1x05A16 PHE 39 HB2 -0.02 -0.04 -0.01 -0.04 3.15 3.04 1x05A16 PHE 39 HB3 -0.23 0.01 -0.12 -0.04 3.06 2.67 1x05A16 PHE 39 HD2 -0.06 0.01 -0.27 -0.04 7.28 6.93 1x05A16 PHE 39 HE2 -0.28 -0.00 -0.22 -0.04 7.38 6.84 1x05A16 PHE 39 HZ -0.49 0.01 -0.17 -0.04 7.32 6.62 1x05A16 ILE 40 H 0.38 0.87 0.38 -0.55 8.25 9.33 1x05A16 ILE 40 HA 0.43 0.15 1.14 -0.75 4.18 5.14 1x05A16 ILE 40 HB 0.47 0.01 0.11 -0.04 1.89 2.44 1x05A16 ILE 40 HG12 0.17 -0.02 -0.04 -0.04 1.49 1.56 1x05A16 ILE 40 HG13 0.31 -0.12 -0.25 -0.04 1.21 1.11 1x05A16 ILE 40 HG23 0.20 0.01 -0.06 -0.04 0.93 1.04 1x05A16 ILE 40 HD13 -0.20 0.00 -0.09 -0.04 0.88 0.55 1x05A16 LEU 41 H 0.41 0.53 0.39 -0.55 8.37 9.15 1x05A16 LEU 41 HA 0.33 0.19 1.13 -0.75 4.35 5.25 1x05A16 LEU 41 HB2 0.58 -0.02 -0.06 -0.04 1.64 2.10 1x05A16 LEU 41 HB3 0.45 -0.04 0.15 -0.04 1.64 2.17 1x05A16 LEU 41 HG 0.21 0.02 -0.25 -0.04 1.64 1.59 1x05A16 LEU 41 HD13 0.21 0.00 -0.06 -0.04 0.93 1.05 1x05A16 LEU 41 HD23 0.25 0.04 -0.34 -0.04 0.89 0.80 1x05A16 ARG 42 H 0.26 0.72 0.40 -0.55 8.46 9.29 1x05A16 ARG 42 HA 0.15 0.13 1.13 -0.75 4.34 5.00 1x05A16 ARG 42 HB2 0.16 0.13 -0.07 -0.04 1.90 2.08 1x05A16 ARG 42 HB3 0.22 -0.12 -0.24 -0.04 1.80 1.61 1x05A16 ARG 42 HG2 0.33 0.01 0.13 -0.04 1.67 2.09 1x05A16 ARG 42 HG3 0.23 0.21 -0.19 -0.04 1.67 1.87 1x05A16 ARG 42 HD2 0.26 0.12 -0.04 -0.04 3.22 3.52 1x05A16 ARG 42 HD3 0.21 -0.11 -0.15 -0.04 3.22 3.13 1x05A16 GLU 43 H 0.10 0.22 0.19 -0.55 8.60 8.56 1x05A16 GLU 43 HA 0.09 0.07 0.91 -0.75 4.29 4.60 1x05A16 GLU 43 HB2 0.05 0.07 0.03 -0.04 2.09 2.20 1x05A16 GLU 43 HB3 0.07 -0.08 0.01 -0.04 1.99 1.94 1x05A16 GLU 43 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.25 1x05A16 GLU 43 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 1x05A16 ASP 44 H 0.05 0.04 -0.54 -0.55 8.40 7.41 1x05A16 ASP 44 HA 0.05 -0.04 0.32 -0.75 4.63 4.20 1x05A16 ASP 44 HB2 0.04 -0.06 -0.19 -0.04 2.71 2.45 1x05A16 ASP 44 HB3 0.05 0.15 0.27 -0.04 2.70 3.12 1x05A16 PRO 45 HA 0.07 0.06 0.34 -0.51 4.44 4.40 1x05A16 PRO 45 HB2 0.27 -0.00 -0.09 -0.04 2.28 2.42 1x05A16 PRO 45 HB3 0.13 0.04 0.06 -0.04 2.02 2.22 1x05A16 PRO 45 HG2 0.24 -0.03 -0.02 -0.04 2.03 2.17 1x05A16 PRO 45 HG3 0.11 0.27 0.11 -0.04 2.03 2.48 1x05A16 PRO 45 HD2 0.12 -0.02 -0.00 -0.04 3.68 3.74 1x05A16 PRO 45 HD3 0.08 0.16 0.13 -0.04 3.65 3.98 1x05A16 ALA 46 H -0.04 0.20 0.09 -0.55 8.40 8.10 1x05A16 ALA 46 HA 0.06 0.25 0.95 -0.75 4.34 4.84 1x05A16 ALA 46 HB3 -0.05 -0.01 -0.18 -0.04 1.41 1.13 1x05A16 TYR 47 H 0.22 0.98 0.39 -0.55 8.29 9.34 1x05A16 TYR 47 HA 0.13 0.09 0.83 -0.75 4.56 4.87 1x05A16 TYR 47 HB2 0.18 0.13 -0.14 -0.04 3.06 3.19 1x05A16 TYR 47 HB3 0.22 -0.04 -0.09 -0.04 2.98 3.03 1x05A16 TYR 47 HD2 0.05 0.03 -0.22 -0.04 7.15 6.97 1x05A16 TYR 47 HE2 -0.12 -0.03 -0.05 -0.04 6.85 6.61 1x05A16 LEU 48 H 0.27 0.21 0.21 -0.55 8.37 8.52 1x05A16 LEU 48 HA 0.31 0.27 1.15 -0.75 4.35 5.32 1x05A16 LEU 48 HB2 0.20 0.02 -0.08 -0.04 1.64 1.75 1x05A16 LEU 48 HB3 0.18 -0.03 0.13 -0.04 1.64 1.88 1x05A16 LEU 48 HG 0.13 -0.03 -0.15 -0.04 1.64 1.54 1x05A16 LEU 48 HD13 0.35 -0.05 -0.23 -0.04 0.93 0.97 1x05A16 LEU 48 HD23 0.38 0.03 -0.33 -0.04 0.89 0.92 1x05A16 HIS 49 H 0.38 0.52 0.31 -0.55 8.41 9.07 1x05A16 HIS 49 HA -0.13 0.22 1.16 -0.75 4.63 5.13 1x05A16 HIS 49 HB2 0.14 0.02 0.09 -0.04 3.26 3.46 1x05A16 HIS 49 HB3 -0.42 0.02 0.05 -0.04 3.20 2.80 1x05A16 HIS 49 HD2 -0.08 0.05 -0.13 -0.04 6.97 6.78 1x05A16 HIS 49 HE1 -0.37 0.01 -0.10 -0.04 7.75 7.25 1x05A16 TYR 50 H -1.05 0.43 0.34 -0.55 8.29 7.46 1x05A16 TYR 50 HA -0.24 0.18 1.05 -0.75 4.56 4.80 1x05A16 TYR 50 HB2 -0.74 0.03 0.01 -0.04 3.06 2.31 1x05A16 TYR 50 HB3 -1.39 -0.01 -0.05 -0.04 2.98 1.49 1x05A16 TYR 50 HD2 -0.28 0.00 -0.20 -0.04 7.15 6.63 1x05A16 TYR 50 HE2 -0.15 -0.03 -0.32 -0.04 6.85 6.31 1x05A16 TYR 51 H 0.21 0.51 0.29 -0.55 8.29 8.76 1x05A16 TYR 51 HA -0.07 0.01 0.94 -0.75 4.56 4.68 1x05A16 TYR 51 HB2 -0.02 0.03 -0.10 -0.04 3.06 2.92 1x05A16 TYR 51 HB3 -0.05 0.07 -0.11 -0.04 2.98 2.85 1x05A16 TYR 51 HD2 -0.06 0.03 -0.26 -0.04 7.15 6.83 1x05A16 TYR 51 HE2 -0.08 0.05 -0.15 -0.04 6.85 6.63 1x05A16 ASP 52 H 0.07 0.15 0.11 -0.55 8.40 8.19 1x05A16 ASP 52 HA 0.06 0.10 0.46 -0.75 4.63 4.50 1x05A16 ASP 52 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 1x05A16 ASP 52 HB3 0.04 0.04 0.01 -0.04 2.70 2.75 1x05A16 PRO 53 HA 0.05 0.16 0.51 -0.51 4.44 4.65 1x05A16 PRO 53 HB2 0.05 0.06 -0.06 -0.04 2.28 2.29 1x05A16 PRO 53 HB3 0.07 -0.01 -0.01 -0.04 2.02 2.03 1x05A16 PRO 53 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 1x05A16 PRO 53 HG3 0.08 0.06 -0.29 -0.04 2.03 1.83 1x05A16 PRO 53 HD2 0.05 0.07 0.28 -0.04 3.68 4.04 1x05A16 PRO 53 HD3 0.06 0.12 0.39 -0.04 3.65 4.18 1x05A16 ALA 54 H 0.04 0.13 0.03 -0.55 8.40 8.05 1x05A16 ALA 54 HA 0.03 0.02 0.32 -0.75 4.34 3.96 1x05A16 ALA 54 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1x05A16 GLY 55 H 0.03 -0.09 -1.15 -0.55 8.43 6.68 1x05A16 GLY 55 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1x05A16 GLY 55 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 1x05A16 ALA 56 H 0.01 0.36 0.18 -0.55 8.40 8.41 1x05A16 ALA 56 HA 0.01 0.08 0.42 -0.75 4.34 4.10 1x05A16 ALA 56 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 1x05A16 GLU 57 H 0.01 0.05 0.17 -0.55 8.60 8.29 1x05A16 GLU 57 HA -0.02 0.25 1.03 -0.75 4.29 4.80 1x05A16 GLU 57 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.03 1x05A16 GLU 57 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1x05A16 GLU 57 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 1x05A16 GLU 57 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1x05A16 ASP 58 H 0.00 0.00 0.19 -0.55 8.40 8.04 1x05A16 ASP 58 HA -0.00 0.25 0.86 -0.75 4.63 4.98 1x05A16 ASP 58 HB2 -0.03 0.15 0.04 -0.04 2.71 2.83 1x05A16 ASP 58 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.67 1x05A16 PRO 59 HA -0.31 0.02 0.65 -0.51 4.44 4.29 1x05A16 PRO 59 HB2 -0.61 0.06 0.08 -0.04 2.28 1.77 1x05A16 PRO 59 HB3 -1.64 -0.01 -0.03 -0.04 2.02 0.31 1x05A16 PRO 59 HG2 -0.07 0.01 0.02 -0.04 2.03 1.95 1x05A16 PRO 59 HG3 -0.23 0.04 0.02 -0.04 2.03 1.82 1x05A16 PRO 59 HD2 -0.07 0.07 0.18 -0.04 3.68 3.82 1x05A16 PRO 59 HD3 -0.04 0.19 0.21 -0.04 3.65 3.98 1x05A16 LEU 60 H -0.34 0.25 0.35 -0.55 8.37 8.07 1x05A16 LEU 60 HA -0.10 0.06 0.44 -0.75 4.35 4.00 1x05A16 LEU 60 HB2 0.10 -0.01 0.06 -0.04 1.64 1.75 1x05A16 LEU 60 HB3 0.04 0.00 0.08 -0.04 1.64 1.72 1x05A16 LEU 60 HG 0.04 0.01 0.03 -0.04 1.64 1.67 1x05A16 LEU 60 HD13 -0.03 0.01 0.11 -0.04 0.93 0.98 1x05A16 LEU 60 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1x05A16 GLY 61 H -1.28 0.22 0.06 -0.55 8.43 6.88 1x05A16 GLY 61 HA2 -0.24 0.13 0.37 -0.51 4.01 3.75 1x05A16 GLY 61 HA3 -0.11 0.04 0.37 -0.51 4.01 3.79 1x05A16 ALA 62 H -0.08 0.28 0.23 -0.55 8.40 8.28 1x05A16 ALA 62 HA -0.19 0.33 0.91 -0.75 4.34 4.64 1x05A16 ALA 62 HB3 -0.98 -0.02 -0.17 -0.04 1.41 0.20 1x05A16 ILE 63 H 0.10 0.49 0.30 -0.55 8.25 8.59 1x05A16 ILE 63 HA 0.17 0.13 1.04 -0.75 4.18 4.76 1x05A16 ILE 63 HB 0.12 0.00 0.11 -0.04 1.89 2.07 1x05A16 ILE 63 HG12 -0.08 0.02 -0.12 -0.04 1.49 1.28 1x05A16 ILE 63 HG13 0.10 -0.08 -0.51 -0.04 1.21 0.68 1x05A16 ILE 63 HG23 0.17 0.00 -0.12 -0.04 0.93 0.94 1x05A16 ILE 63 HD13 -0.29 0.00 -0.14 -0.04 0.88 0.41 1x05A16 HIS 64 H 0.27 0.15 0.15 -0.55 8.41 8.43 1x05A16 HIS 64 HA 0.03 0.10 0.55 -0.75 4.63 4.56 1x05A16 HIS 64 HB2 0.16 0.06 0.19 -0.04 3.26 3.63 1x05A16 HIS 64 HB3 0.04 -0.11 0.20 -0.04 3.20 3.29 1x05A16 HIS 64 HD2 -0.98 0.10 0.19 -0.04 6.97 6.23 1x05A16 HIS 64 HE1 0.03 0.06 0.03 -0.04 7.75 7.83 1x05A16 LEU 65 H -0.20 0.45 0.39 -0.55 8.37 8.46 1x05A16 LEU 65 HA -0.05 0.10 0.79 -0.75 4.35 4.44 1x05A16 LEU 65 HB2 -0.07 0.13 -0.20 -0.04 1.64 1.46 1x05A16 LEU 65 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 1x05A16 LEU 65 HG 0.09 0.15 -0.04 -0.04 1.64 1.80 1x05A16 LEU 65 HD13 0.12 -0.01 -0.30 -0.04 0.93 0.70 1x05A16 LEU 65 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 1x05A16 ARG 66 H -0.62 -0.08 -0.14 -0.55 8.46 7.06 1x05A16 ARG 66 HA -0.26 0.16 0.46 -0.75 4.34 3.94 1x05A16 ARG 66 HB2 -1.69 -0.14 0.14 -0.04 1.90 0.18 1x05A16 ARG 66 HB3 -0.43 0.06 0.01 -0.04 1.80 1.41 1x05A16 ARG 66 HG2 -0.16 0.11 0.11 -0.04 1.67 1.69 1x05A16 ARG 66 HG3 -0.13 -0.05 0.10 -0.04 1.67 1.56 1x05A16 ARG 66 HD2 0.28 -0.04 0.04 -0.04 3.22 3.46 1x05A16 ARG 66 HD3 -0.10 -0.01 0.02 -0.04 3.22 3.09 1x05A16 GLY 67 H -0.27 -0.05 -0.16 -0.55 8.43 7.40 1x05A16 GLY 67 HA2 -0.09 0.33 0.81 -0.51 4.01 4.55 1x05A16 GLY 67 HA3 -0.10 -0.05 0.31 -0.51 4.01 3.66 1x05A16 CYS 68 H -0.10 0.11 -0.46 -0.55 8.50 7.51 1x05A16 CYS 68 HA -0.04 -0.01 0.22 -0.75 4.58 4.00 1x05A16 CYS 68 HB2 0.01 0.24 0.27 -0.04 2.97 3.44 1x05A16 CYS 68 HB3 -0.02 0.08 0.23 -0.04 2.97 3.22 1x05A16 VAL 69 H -0.01 1.15 0.35 -0.55 8.24 9.18 1x05A16 VAL 69 HA -0.01 0.17 0.78 -0.75 4.13 4.32 1x05A16 VAL 69 HB -0.02 -0.12 -0.02 -0.04 2.12 1.92 1x05A16 VAL 69 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1x05A16 VAL 69 HG23 -0.02 0.03 -0.31 -0.04 0.95 0.60 1x05A16 VAL 70 H 0.00 0.23 0.16 -0.55 8.24 8.09 1x05A16 VAL 70 HA 0.02 0.17 1.10 -0.75 4.13 4.67 1x05A16 VAL 70 HB 0.00 -0.00 0.08 -0.04 2.12 2.16 1x05A16 VAL 70 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.88 1x05A16 VAL 70 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 1x05A16 THR 71 H 0.03 0.63 0.39 -0.55 8.28 8.78 1x05A16 THR 71 HA 0.01 0.10 0.63 -0.75 4.39 4.38 1x05A16 THR 71 HB 0.03 -0.02 -0.41 -0.04 4.32 3.88 1x05A16 THR 71 HG23 0.02 0.01 -0.22 -0.04 1.22 0.99 1x05A16 SER 72 H 0.01 0.22 0.24 -0.55 8.46 8.37 1x05A16 SER 72 HA 0.04 0.12 1.18 -0.75 4.49 5.08 1x05A16 SER 72 HB2 0.02 0.16 0.06 -0.04 3.95 4.15 1x05A16 SER 72 HB3 0.04 0.01 0.18 -0.04 3.93 4.11 1x05A16 VAL 73 H -0.01 0.18 0.18 -0.55 8.24 8.04 1x05A16 VAL 73 HA -0.04 0.26 0.75 -0.75 4.13 4.35 1x05A16 VAL 73 HB 0.04 -0.04 0.10 -0.04 2.12 2.18 1x05A16 VAL 73 HG13 -0.65 -0.03 -0.24 -0.04 0.97 0.01 1x05A16 VAL 73 HG23 0.02 0.02 -0.27 -0.04 0.95 0.67 1x05A16 GLU 74 H 0.08 0.17 0.06 -0.55 8.60 8.36 1x05A16 GLU 74 HA 0.04 0.23 0.90 -0.75 4.29 4.70 1x05A16 GLU 74 HB2 0.04 0.05 0.12 -0.04 2.09 2.25 1x05A16 GLU 74 HB3 0.04 0.01 -0.09 -0.04 1.99 1.91 1x05A16 GLU 74 HG2 0.08 -0.05 -0.12 -0.04 2.34 2.21 1x05A16 GLU 74 HG3 0.05 0.08 -0.02 -0.04 2.34 2.41 1x05A16 SER 75 H 0.06 -0.02 -0.12 -0.55 8.46 7.84 1x05A16 SER 75 HA 0.08 0.06 0.30 -0.75 4.49 4.19 1x05A16 SER 75 HB2 0.06 0.19 -0.05 -0.04 3.95 4.11 1x05A16 SER 75 HB3 0.09 -0.13 0.06 -0.04 3.93 3.91 1x05A16 ASN 76 H 0.03 -0.06 -0.21 -0.55 8.53 7.75 1x05A16 ASN 76 HA 0.02 -0.11 0.35 -0.75 4.76 4.26 1x05A16 ASN 76 HB2 0.03 0.33 -0.30 -0.04 2.88 2.89 1x05A16 ASN 76 HB3 0.02 0.07 0.17 -0.04 2.79 3.01 1x05A16 ASN 76 HD21 0.02 0.08 0.02 -0.04 7.03 7.10 1x05A16 ASN 76 HD22 0.02 -0.05 0.01 -0.04 7.74 7.67 1x05A16 SER 77 H 0.01 0.01 0.07 -0.55 8.46 8.00 1x05A16 SER 77 HA 0.01 0.30 0.33 -0.75 4.49 4.38 1x05A16 SER 77 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 1x05A16 SER 77 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1x05A16 ASN 78 H 0.01 -0.12 -0.63 -0.55 8.53 7.24 1x05A16 ASN 78 HA 0.01 -0.01 0.37 -0.75 4.76 4.37 1x05A16 ASN 78 HB2 0.01 -0.09 0.06 -0.04 2.88 2.82 1x05A16 ASN 78 HB3 0.01 0.05 0.13 -0.04 2.79 2.94 1x05A16 ASN 78 HD21 0.01 -0.01 0.00 -0.04 7.03 7.00 1x05A16 ASN 78 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 1x05A16 GLY 79 H 0.01 0.18 0.07 -0.55 8.43 8.14 1x05A16 GLY 79 HA2 0.01 -0.07 0.38 -0.51 4.01 3.81 1x05A16 GLY 79 HA3 0.01 0.15 0.42 -0.51 4.01 4.09 1x05A16 ARG 80 H 0.00 0.08 0.10 -0.55 8.46 8.10 1x05A16 ARG 80 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 1x05A16 ARG 80 HB2 0.01 0.15 -0.22 -0.04 1.90 1.79 1x05A16 ARG 80 HB3 0.00 -0.03 0.14 -0.04 1.80 1.87 1x05A16 ARG 80 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1x05A16 ARG 80 HG3 0.00 0.02 -0.04 -0.04 1.67 1.62 1x05A16 ARG 80 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 1x05A16 ARG 80 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1x05A16 LYS 81 H 0.00 0.22 0.39 -0.55 8.42 8.48 1x05A16 LYS 81 HA -0.00 0.15 0.82 -0.75 4.32 4.54 1x05A16 LYS 81 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1x05A16 LYS 81 HB3 -0.00 -0.12 0.12 -0.04 1.79 1.74 1x05A16 LYS 81 HG2 -0.00 -0.07 0.10 -0.04 1.46 1.44 1x05A16 LYS 81 HG3 -0.00 0.08 0.03 -0.04 1.46 1.53 1x05A16 LYS 81 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1x05A16 LYS 81 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1x05A16 LYS 81 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1x05A16 LYS 81 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1x05A16 SER 82 H -0.01 0.02 0.11 -0.55 8.46 8.04 1x05A16 SER 82 HA -0.01 0.23 0.49 -0.75 4.49 4.44 1x05A16 SER 82 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 1x05A16 SER 82 HB3 -0.03 -0.04 -0.07 -0.04 3.93 3.75 1x05A16 GLU 83 H -0.02 0.01 -0.01 -0.55 8.60 8.04 1x05A16 GLU 83 HA -0.01 -0.04 0.35 -0.75 4.29 3.84 1x05A16 GLU 83 HB2 0.01 0.37 0.06 -0.04 2.09 2.49 1x05A16 GLU 83 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.94 1x05A16 GLU 83 HG2 0.00 -0.09 -0.45 -0.04 2.34 1.77 1x05A16 GLU 83 HG3 0.01 0.07 -0.10 -0.04 2.34 2.28 1x05A16 GLU 84 H -0.01 1.02 0.22 -0.55 8.60 9.28 1x05A16 GLU 84 HA -0.14 0.04 0.84 -0.75 4.29 4.28 1x05A16 GLU 84 HB2 0.03 0.10 0.04 -0.04 2.09 2.23 1x05A16 GLU 84 HB3 0.01 -0.07 -0.07 -0.04 1.99 1.82 1x05A16 GLU 84 HG2 0.11 -0.02 -0.09 -0.04 2.34 2.29 1x05A16 GLU 84 HG3 0.05 -0.06 -0.61 -0.04 2.34 1.68 1x05A16 GLU 85 H -0.20 0.06 -0.07 -0.55 8.60 7.85 1x05A16 GLU 85 HA -0.05 0.11 0.33 -0.75 4.29 3.92 1x05A16 GLU 85 HB2 -0.13 0.01 -0.02 -0.04 2.09 1.91 1x05A16 GLU 85 HB3 -0.05 0.09 0.15 -0.04 1.99 2.14 1x05A16 GLU 85 HG2 -0.09 -0.02 -0.09 -0.04 2.34 2.10 1x05A16 GLU 85 HG3 -0.19 -0.03 -0.03 -0.04 2.34 2.05 1x05A16 ASN 86 H -0.02 0.31 0.07 -0.55 8.53 8.35 1x05A16 ASN 86 HA 0.03 0.11 0.74 -0.75 4.76 4.88 1x05A16 ASN 86 HB2 0.07 0.16 0.10 -0.04 2.88 3.17 1x05A16 ASN 86 HB3 0.09 0.01 0.07 -0.04 2.79 2.92 1x05A16 ASN 86 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 1x05A16 ASN 86 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 1x05A16 LEU 87 H 0.05 0.15 0.18 -0.55 8.37 8.20 1x05A16 LEU 87 HA -0.08 0.31 1.12 -0.75 4.35 4.94 1x05A16 LEU 87 HB2 0.06 -0.06 -0.05 -0.04 1.64 1.55 1x05A16 LEU 87 HB3 0.09 0.09 -0.15 -0.04 1.64 1.64 1x05A16 LEU 87 HG 0.03 0.09 -0.17 -0.04 1.64 1.55 1x05A16 LEU 87 HD13 0.33 0.01 -0.12 -0.04 0.93 1.11 1x05A16 LEU 87 HD23 -0.27 -0.04 -0.49 -0.04 0.89 0.05 1x05A16 PHE 88 H -0.54 0.40 0.31 -0.55 8.34 7.95 1x05A16 PHE 88 HA -0.16 -0.17 0.63 -0.75 4.62 4.16 1x05A16 PHE 88 HB2 -0.07 0.28 0.20 -0.04 3.15 3.52 1x05A16 PHE 88 HB3 -0.04 0.06 -0.03 -0.04 3.06 3.01 1x05A16 PHE 88 HD2 -0.05 0.05 -0.35 -0.04 7.28 6.89 1x05A16 PHE 88 HE2 -0.15 -0.03 -0.21 -0.04 7.38 6.95 1x05A16 PHE 88 HZ -0.53 -0.03 -0.19 -0.04 7.32 6.53 1x05A16 GLU 89 H -0.09 0.18 -0.02 -0.55 8.60 8.13 1x05A16 GLU 89 HA -0.34 0.44 1.02 -0.75 4.29 4.65 1x05A16 GLU 89 HB2 -0.84 -0.04 -0.16 -0.04 2.09 1.01 1x05A16 GLU 89 HB3 -0.14 0.01 -0.18 -0.04 1.99 1.64 1x05A16 GLU 89 HG2 0.10 0.01 -0.32 -0.04 2.34 2.08 1x05A16 GLU 89 HG3 0.25 -0.07 -0.07 -0.04 2.34 2.40 1x05A16 ILE 90 H 0.10 0.10 0.22 -0.55 8.25 8.12 1x05A16 ILE 90 HA 0.06 0.14 0.94 -0.75 4.18 4.56 1x05A16 ILE 90 HB 0.14 -0.06 0.09 -0.04 1.89 2.03 1x05A16 ILE 90 HG12 0.10 0.06 0.02 -0.04 1.49 1.63 1x05A16 ILE 90 HG13 0.31 -0.06 -0.71 -0.04 1.21 0.71 1x05A16 ILE 90 HG23 0.07 0.04 -0.12 -0.04 0.93 0.88 1x05A16 ILE 90 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1x05A16 ILE 91 H 0.00 0.26 0.10 -0.55 8.25 8.07 1x05A16 ILE 91 HA -0.22 0.38 0.69 -0.75 4.18 4.28 1x05A16 ILE 91 HB -0.08 -0.02 0.04 -0.04 1.89 1.78 1x05A16 ILE 91 HG12 -0.28 0.06 -0.13 -0.04 1.49 1.10 1x05A16 ILE 91 HG13 0.00 -0.18 -0.20 -0.04 1.21 0.79 1x05A16 ILE 91 HG23 -0.32 0.10 -0.12 -0.04 0.93 0.55 1x05A16 ILE 91 HD13 0.05 0.01 -0.13 -0.04 0.88 0.76 1x05A16 THR 92 H -0.13 0.25 0.10 -0.55 8.28 7.95 1x05A16 THR 92 HA 0.01 0.24 0.86 -0.75 4.39 4.76 1x05A16 THR 92 HB 0.09 -0.12 0.26 -0.04 4.32 4.51 1x05A16 THR 92 HG23 0.23 0.10 -0.08 -0.04 1.22 1.43 1x05A16 ALA 93 H 0.03 0.19 0.17 -0.55 8.40 8.23 1x05A16 ALA 93 HA -0.04 0.34 0.44 -0.75 4.34 4.33 1x05A16 ALA 93 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.38 1x05A16 ASP 94 H 0.01 -0.03 -0.11 -0.55 8.40 7.73 1x05A16 ASP 94 HA 0.00 0.27 0.69 -0.75 4.63 4.84 1x05A16 ASP 94 HB2 0.04 -0.07 0.12 -0.04 2.71 2.75 1x05A16 ASP 94 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.68 1x05A16 GLU 95 H -0.06 0.24 -0.70 -0.55 8.60 7.53 1x05A16 GLU 95 HA -0.17 0.14 0.20 -0.75 4.29 3.71 1x05A16 GLU 95 HB2 -0.02 0.14 0.24 -0.04 2.09 2.41 1x05A16 GLU 95 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 1x05A16 GLU 95 HG2 -0.03 0.06 -0.37 -0.04 2.34 1.96 1x05A16 GLU 95 HG3 -0.02 0.10 -0.67 -0.04 2.34 1.71 1x05A16 VAL 96 H -0.10 -0.15 -0.49 -0.55 8.24 6.95 1x05A16 VAL 96 HA -0.14 0.10 0.38 -0.75 4.13 3.72 1x05A16 VAL 96 HB -0.12 -0.10 0.07 -0.04 2.12 1.92 1x05A16 VAL 96 HG13 -0.47 0.06 -0.06 -0.04 0.97 0.45 1x05A16 VAL 96 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 1x05A16 HIS 97 H -0.05 0.15 0.23 -0.55 8.41 8.19 1x05A16 HIS 97 HA -0.07 0.24 0.81 -0.75 4.63 4.86 1x05A16 HIS 97 HB2 -0.03 0.00 0.04 -0.04 3.26 3.24 1x05A16 HIS 97 HB3 0.17 -0.07 -0.04 -0.04 3.20 3.22 1x05A16 HIS 97 HD2 -0.08 -0.12 0.12 -0.04 6.97 6.85 1x05A16 HIS 97 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 1x05A16 TYR 98 H 0.18 0.10 0.20 -0.55 8.29 8.22 1x05A16 TYR 98 HA 0.09 0.21 0.91 -0.75 4.56 5.02 1x05A16 TYR 98 HB2 -0.01 0.05 0.12 -0.04 3.06 3.18 1x05A16 TYR 98 HB3 -0.07 -0.03 -0.09 -0.04 2.98 2.75 1x05A16 TYR 98 HD2 -0.01 0.09 -0.05 -0.04 7.15 7.13 1x05A16 TYR 98 HE2 -0.01 -0.04 -0.08 -0.04 6.85 6.68 1x05A16 PHE 99 H 0.25 0.26 0.14 -0.55 8.34 8.43 1x05A16 PHE 99 HA -0.14 0.48 1.11 -0.75 4.62 5.32 1x05A16 PHE 99 HB2 -0.21 0.03 0.17 -0.04 3.15 3.10 1x05A16 PHE 99 HB3 -0.07 -0.02 -0.01 -0.04 3.06 2.92 1x05A16 PHE 99 HD2 -0.00 -0.11 -0.37 -0.04 7.28 6.75 1x05A16 PHE 99 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.19 1x05A16 PHE 99 HZ -0.02 0.03 -0.10 -0.04 7.32 7.19 1x05A16 LEU 100 H -0.74 0.41 0.24 -0.55 8.37 7.74 1x05A16 LEU 100 HA 0.05 0.54 1.00 -0.75 4.35 5.18 1x05A16 LEU 100 HB2 -0.93 0.00 -0.08 -0.04 1.64 0.60 1x05A16 LEU 100 HB3 -0.34 -0.11 -0.10 -0.04 1.64 1.06 1x05A16 LEU 100 HG -0.81 0.00 -0.22 -0.04 1.64 0.57 1x05A16 LEU 100 HD13 -0.17 0.07 -0.37 -0.04 0.93 0.42 1x05A16 LEU 100 HD23 -0.29 -0.01 -0.33 -0.04 0.89 0.21 1x05A16 GLN 101 H 0.06 0.10 0.24 -0.55 8.47 8.32 1x05A16 GLN 101 HA -0.15 0.20 0.84 -0.75 4.36 4.49 1x05A16 GLN 101 HB2 -0.96 0.05 -0.06 -0.04 2.15 1.14 1x05A16 GLN 101 HB3 -0.34 -0.09 0.12 -0.04 2.02 1.67 1x05A16 GLN 101 HG2 -0.16 0.19 -0.37 -0.04 2.40 2.02 1x05A16 GLN 101 HG3 -0.42 -0.08 -0.21 -0.04 2.39 1.65 1x05A16 GLN 101 HE21 -0.71 0.02 -0.07 -0.04 6.97 6.17 1x05A16 GLN 101 HE22 -0.32 0.02 -0.07 -0.04 7.69 7.27 1x05A16 ALA 102 H 0.08 1.14 0.39 -0.55 8.40 9.46 1x05A16 ALA 102 HA 0.23 0.07 0.77 -0.75 4.34 4.66 1x05A16 ALA 102 HB3 0.33 0.04 0.00 -0.04 1.41 1.75 1x05A16 ALA 103 H 0.12 0.19 0.20 -0.55 8.40 8.36 1x05A16 ALA 103 HA 0.01 0.05 0.35 -0.75 4.34 3.99 1x05A16 ALA 103 HB3 0.05 0.01 0.16 -0.04 1.41 1.60 1x05A16 THR 104 H 0.06 -0.01 -0.02 -0.55 8.28 7.76 1x05A16 THR 104 HA 0.02 0.32 0.89 -0.75 4.39 4.87 1x05A16 THR 104 HB 0.01 0.02 0.16 -0.04 4.32 4.47 1x05A16 THR 104 HG23 0.01 0.04 -0.05 -0.04 1.22 1.19 1x05A16 PRO 105 HA 0.05 0.14 0.55 -0.51 4.44 4.66 1x05A16 PRO 105 HB2 0.02 0.06 0.08 -0.04 2.28 2.39 1x05A16 PRO 105 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1x05A16 PRO 105 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 1x05A16 PRO 105 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1x05A16 PRO 105 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1x05A16 PRO 105 HD3 0.01 0.24 0.28 -0.04 3.65 4.14 1x05A16 LYS 106 H 0.02 0.03 -0.34 -0.55 8.42 7.57 1x05A16 LYS 106 HA -0.00 0.23 0.73 -0.75 4.32 4.52 1x05A16 LYS 106 HB2 -0.00 0.04 0.04 -0.04 1.87 1.90 1x05A16 LYS 106 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 1x05A16 LYS 106 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1x05A16 LYS 106 HG3 -0.02 0.05 0.03 -0.04 1.46 1.49 1x05A16 LYS 106 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1x05A16 LYS 106 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1x05A16 LYS 106 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1x05A16 LYS 106 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1x05A16 GLU 107 H 0.03 0.06 -0.18 -0.55 8.60 7.97 1x05A16 GLU 107 HA -0.05 0.12 0.40 -0.75 4.29 4.00 1x05A16 GLU 107 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 1x05A16 GLU 107 HB3 0.13 0.09 0.09 -0.04 1.99 2.27 1x05A16 GLU 107 HG2 0.49 0.02 -0.11 -0.04 2.34 2.69 1x05A16 GLU 107 HG3 0.11 -0.04 0.00 -0.04 2.34 2.37 1x05A16 ARG 108 H 0.10 0.26 -0.31 -0.55 8.46 7.96 1x05A16 ARG 108 HA 0.04 0.06 0.26 -0.75 4.34 3.94 1x05A16 ARG 108 HB2 0.22 0.07 -0.02 -0.04 1.90 2.13 1x05A16 ARG 108 HB3 0.08 0.06 -0.01 -0.04 1.80 1.89 1x05A16 ARG 108 HG2 0.15 -0.05 -0.12 -0.04 1.67 1.60 1x05A16 ARG 108 HG3 0.28 0.19 -0.20 -0.04 1.67 1.89 1x05A16 ARG 108 HD2 0.01 0.03 -0.63 -0.04 3.22 2.58 1x05A16 ARG 108 HD3 0.05 -0.02 -0.12 -0.04 3.22 3.09 1x05A16 THR 109 H 0.00 0.17 -0.41 -0.55 8.28 7.49 1x05A16 THR 109 HA -0.04 0.08 0.45 -0.75 4.39 4.13 1x05A16 THR 109 HB -0.01 0.06 0.15 -0.04 4.32 4.48 1x05A16 THR 109 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.06 1x05A16 GLU 110 H -0.05 0.55 -0.13 -0.55 8.60 8.43 1x05A16 GLU 110 HA -0.08 0.05 0.35 -0.75 4.29 3.86 1x05A16 GLU 110 HB2 -0.16 -0.04 0.18 -0.04 2.09 2.03 1x05A16 GLU 110 HB3 -0.22 0.00 -0.04 -0.04 1.99 1.69 1x05A16 GLU 110 HG2 -0.07 -0.02 0.00 -0.04 2.34 2.20 1x05A16 GLU 110 HG3 -0.07 0.10 -0.05 -0.04 2.34 2.28 1x05A16 TRP 111 H -0.02 0.86 -0.04 -0.55 7.97 8.23 1x05A16 TRP 111 HA -0.10 -0.01 0.28 -0.75 4.62 4.04 1x05A16 TRP 111 HB2 -0.43 0.17 0.10 -0.04 3.23 3.03 1x05A16 TRP 111 HB3 -0.49 -0.00 -0.09 -0.04 3.23 2.61 1x05A16 TRP 111 HD1 0.02 -0.06 -0.18 -0.04 7.22 6.96 1x05A16 TRP 111 HE1 0.09 -0.01 -0.16 -0.04 10.20 10.08 1x05A16 TRP 111 HE3 -0.04 -0.07 -0.05 -0.04 7.59 7.39 1x05A16 TRP 111 HZ2 0.14 -0.01 -0.26 -0.04 7.44 7.26 1x05A16 TRP 111 HZ3 0.09 -0.03 -0.14 -0.04 7.13 7.01 1x05A16 TRP 111 HH2 0.16 0.18 -0.17 -0.04 7.19 7.33 1x05A16 ILE 112 H -0.13 0.47 -0.25 -0.55 8.25 7.79 1x05A16 ILE 112 HA -0.07 -0.02 0.33 -0.75 4.18 3.67 1x05A16 ILE 112 HB -0.09 0.15 0.18 -0.04 1.89 2.09 1x05A16 ILE 112 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.34 1x05A16 ILE 112 HG13 -0.20 -0.07 0.06 -0.04 1.21 0.96 1x05A16 ILE 112 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1x05A16 ILE 112 HD13 -0.21 -0.02 0.01 -0.04 0.88 0.61 1x05A16 LYS 113 H -0.03 0.62 -0.07 -0.55 8.42 8.39 1x05A16 LYS 113 HA -0.01 -0.03 0.36 -0.75 4.32 3.88 1x05A16 LYS 113 HB2 -0.04 0.07 0.07 -0.04 1.87 1.94 1x05A16 LYS 113 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.76 1x05A16 LYS 113 HG2 -0.02 -0.10 0.09 -0.04 1.46 1.39 1x05A16 LYS 113 HG3 -0.03 0.11 -0.00 -0.04 1.46 1.49 1x05A16 LYS 113 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1x05A16 LYS 113 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1x05A16 LYS 113 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1x05A16 LYS 113 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1x05A16 ALA 114 H 0.02 0.50 -0.60 -0.55 8.40 7.77 1x05A16 ALA 114 HA 0.00 -0.00 0.47 -0.75 4.34 4.05 1x05A16 ALA 114 HB3 0.00 -0.04 0.03 -0.04 1.41 1.36 1x05A16 ILE 115 H 0.18 0.90 0.18 -0.55 8.25 8.96 1x05A16 ILE 115 HA 0.15 -0.04 0.35 -0.75 4.18 3.88 1x05A16 ILE 115 HB 0.06 0.08 0.07 -0.04 1.89 2.06 1x05A16 ILE 115 HG12 0.06 -0.03 -0.09 -0.04 1.49 1.39 1x05A16 ILE 115 HG13 0.33 -0.06 -0.06 -0.04 1.21 1.38 1x05A16 ILE 115 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.77 1x05A16 ILE 115 HD13 0.07 -0.01 -0.25 -0.04 0.88 0.64 1x05A16 GLN 116 H 0.04 0.93 -0.11 -0.55 8.47 8.78 1x05A16 GLN 116 HA 0.01 0.01 0.30 -0.75 4.36 3.93 1x05A16 GLN 116 HB2 0.01 0.04 0.06 -0.04 2.15 2.21 1x05A16 GLN 116 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.91 1x05A16 GLN 116 HG2 0.01 -0.09 -0.02 -0.04 2.40 2.27 1x05A16 GLN 116 HG3 -0.00 -0.03 -0.32 -0.04 2.39 2.00 1x05A16 GLN 116 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1x05A16 GLN 116 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.66 1x05A16 MET 117 H 0.02 0.57 -0.23 -0.55 8.47 8.28 1x05A16 MET 117 HA 0.01 -0.04 0.32 -0.75 4.52 4.06 1x05A16 MET 117 HB2 0.01 -0.09 0.12 -0.04 2.15 2.15 1x05A16 MET 117 HB3 0.01 0.32 0.31 -0.04 2.03 2.63 1x05A16 MET 117 HG2 0.04 0.04 -0.10 -0.04 2.63 2.57 1x05A16 MET 117 HG3 0.02 -0.09 -0.40 -0.04 2.56 2.04 1x05A16 MET 117 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1x05A16 ALA 118 H 0.05 0.44 -0.36 -0.55 8.40 7.98 1x05A16 ALA 118 HA 0.04 -0.03 0.47 -0.75 4.34 4.07 1x05A16 ALA 118 HB3 0.08 -0.00 0.02 -0.04 1.41 1.47 1x05A16 SER 119 H 0.03 0.62 0.12 -0.55 8.46 8.68 1x05A16 SER 119 HA -0.04 0.01 0.37 -0.75 4.49 4.07 1x05A16 SER 119 HB2 -0.03 0.08 -0.00 -0.04 3.95 3.95 1x05A16 SER 119 HB3 -0.00 -0.16 0.06 -0.04 3.93 3.80 1x05A16 ARG 120 H -0.00 0.74 -0.29 -0.55 8.46 8.36 1x05A16 ARG 120 HA -0.02 0.01 0.42 -0.75 4.34 4.01 1x05A16 ARG 120 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 1x05A16 ARG 120 HB3 -0.00 -0.11 -0.09 -0.04 1.80 1.56 1x05A16 ARG 120 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1x05A16 ARG 120 HG3 -0.00 0.12 -0.01 -0.04 1.67 1.73 1x05A16 ARG 120 HD2 -0.00 -0.05 -0.11 -0.04 3.22 3.02 1x05A16 ARG 120 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 1x05A16 THR 121 H 0.01 0.47 -0.10 -0.55 8.28 8.11 1x05A16 THR 121 HA 0.01 -0.09 0.44 -0.75 4.39 4.00 1x05A16 THR 121 HB 0.01 -0.05 0.14 -0.04 4.32 4.38 1x05A16 THR 121 HG23 -0.01 0.05 -0.22 -0.04 1.22 0.99 1x05A16 GLY 122 H 0.01 0.11 -0.03 -0.55 8.43 7.96 1x05A16 GLY 122 HA2 0.00 0.24 0.72 -0.51 4.01 4.46 1x05A16 GLY 122 HA3 0.00 -0.05 0.29 -0.51 4.01 3.74 1x05A16 LYS 123 H 0.01 0.34 -0.20 -0.55 8.42 8.01 1x05A16 LYS 123 HA 0.01 -0.06 0.31 -0.75 4.32 3.82 1x05A16 LYS 123 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 1x05A16 LYS 123 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1x05A16 LYS 123 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 1x05A16 LYS 123 HG3 0.01 0.08 -0.07 -0.04 1.46 1.43 1x05A16 LYS 123 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1x05A16 LYS 123 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1x05A16 LYS 123 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1x05A16 LYS 123 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1x05A16 SER 124 H 0.01 0.02 0.18 -0.55 8.46 8.13 1x05A16 SER 124 HA 0.00 0.08 0.45 -0.75 4.49 4.26 1x05A16 SER 124 HB2 0.00 -0.01 0.06 -0.04 3.95 3.97 1x05A16 SER 124 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 1x05A16 GLY 125 H 0.00 0.26 0.22 -0.55 8.43 8.37 1x05A16 GLY 125 HA2 0.00 0.09 0.55 -0.51 4.01 4.15 1x05A16 GLY 125 HA3 0.00 0.08 0.19 -0.51 4.01 3.78 1x05A16 PRO 126 HA 0.00 0.12 0.56 -0.51 4.44 4.61 1x05A16 PRO 126 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 1x05A16 PRO 126 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 1x05A16 PRO 126 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1x05A16 PRO 126 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 1x05A16 PRO 126 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 1x05A16 PRO 126 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 1x05A16 SER 127 H 0.00 0.14 -0.04 -0.55 8.46 8.01 1x05A16 SER 127 HA 0.00 0.10 0.66 -0.75 4.49 4.50 1x05A16 SER 127 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1x05A16 SER 127 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1x05A16 SER 128 H 0.00 0.21 0.12 -0.55 8.46 8.24 1x05A16 SER 128 HA 0.00 0.04 0.24 -0.75 4.49 4.01 1x05A16 SER 128 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 1x05A16 SER 128 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1x05A16 GLY 129 H -0.00 0.11 0.08 -0.55 8.43 8.07 1x05A16 GLY 129 HA2 -0.00 0.10 0.36 -0.51 4.01 3.95 1x05A16 GLY 129 HA3 -0.00 0.10 0.18 -0.51 4.01 3.79