============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 17 1.000 40.192 18.705 90.352 -99.200 -91.000 PHE 29 1.000 39.486 12.449 93.758 -99.200 -91.000 TYR 32 0.840 27.164 13.914 91.599 -99.200 -91.000 TRP 37 1.040 22.170 30.950 87.424 -99.200 -91.000 TRP6 37 1.020 24.426 30.365 87.834 -99.200 -91.000 PHE 40 1.000 18.813 32.785 93.148 -99.200 -91.000 TRP 87 1.040 19.710 7.789 83.559 -99.200 -91.000 TRP6 87 1.020 20.993 9.476 82.532 -99.200 -91.000 PHE 116 1.000 9.259 30.408 84.904 -99.200 -91.000 TYR 126 0.840 27.672 22.008 78.255 -99.200 -91.000 TYR 136 0.840 15.993 20.304 69.929 -99.200 -91.000 TRP 139 1.040 6.629 26.638 73.334 -99.200 -91.000 TRP6 139 1.020 6.290 26.290 75.604 -99.200 -91.000 HIS 141 0.900 14.022 31.835 71.793 -99.200 -91.000 TYR 150 0.840 2.552 34.268 83.213 -99.200 -91.000 TYR 190 0.840 17.438 28.683 103.031 -99.200 -91.000 TYR 232 0.840 44.632 21.132 79.715 -99.200 -91.000 PHE 260 1.000 47.986 52.201 96.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o96A1 MET 1 HA 0.03 -0.05 0.20 -0.75 4.52 3.95 1o96A1 MET 1 HB2 0.03 0.16 0.08 -0.04 2.15 2.37 1o96A1 MET 1 HB3 0.04 -0.12 -0.06 -0.04 2.03 1.85 1o96A1 MET 1 HG2 0.05 0.04 -0.04 -0.04 2.63 2.64 1o96A1 MET 1 HG3 0.08 -0.03 -0.05 -0.04 2.56 2.51 1o96A1 MET 1 HE3 0.19 -0.01 -0.15 -0.04 2.10 2.09 1o96A1 LYS 2 H 0.02 0.18 0.15 -0.55 8.42 8.21 1o96A1 LYS 2 HA -0.00 0.04 0.74 -0.75 4.32 4.34 1o96A1 LYS 2 HB2 0.01 0.16 -0.09 -0.04 1.87 1.91 1o96A1 LYS 2 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 1o96A1 LYS 2 HG2 -0.01 -0.13 -0.39 -0.04 1.46 0.88 1o96A1 LYS 2 HG3 -0.00 0.11 0.03 -0.04 1.46 1.56 1o96A1 LYS 2 HD2 0.02 0.11 -0.31 -0.04 1.69 1.47 1o96A1 LYS 2 HD3 0.01 -0.12 -0.22 -0.04 1.68 1.31 1o96A1 LYS 2 HE2 0.01 -0.10 -0.10 -0.04 2.99 2.75 1o96A1 LYS 2 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 1o96A1 ILE 3 H -0.05 0.61 0.21 -0.55 8.25 8.48 1o96A1 ILE 3 HA -0.17 0.21 1.00 -0.75 4.18 4.47 1o96A1 ILE 3 HB -0.15 -0.05 0.03 -0.04 1.89 1.68 1o96A1 ILE 3 HG12 -0.12 0.00 -0.28 -0.04 1.49 1.05 1o96A1 ILE 3 HG13 -0.05 0.03 -0.17 -0.04 1.21 0.98 1o96A1 ILE 3 HG23 -0.74 -0.01 -0.23 -0.04 0.93 -0.09 1o96A1 ILE 3 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.62 1o96A1 LEU 4 H -0.12 0.52 0.33 -0.55 8.37 8.55 1o96A1 LEU 4 HA -0.04 0.26 0.89 -0.75 4.35 4.71 1o96A1 LEU 4 HB2 -0.01 0.06 0.03 -0.04 1.64 1.67 1o96A1 LEU 4 HB3 -0.02 -0.05 0.19 -0.04 1.64 1.71 1o96A1 LEU 4 HG -0.02 0.07 -0.09 -0.04 1.64 1.56 1o96A1 LEU 4 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1o96A1 LEU 4 HD23 -0.03 -0.04 -0.25 -0.04 0.89 0.53 1o96A1 VAL 5 H -0.02 0.80 0.42 -0.55 8.24 8.89 1o96A1 VAL 5 HA 0.04 0.22 1.30 -0.75 4.13 4.93 1o96A1 VAL 5 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 1o96A1 VAL 5 HG13 0.11 -0.03 -0.32 -0.04 0.97 0.70 1o96A1 VAL 5 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 1o96A1 ALA 6 H 0.07 0.68 0.31 -0.55 8.40 8.91 1o96A1 ALA 6 HA 0.02 0.22 0.72 -0.75 4.34 4.54 1o96A1 ALA 6 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1o96A1 VAL 7 H 0.02 0.66 0.39 -0.55 8.24 8.76 1o96A1 VAL 7 HA 0.06 0.10 0.95 -0.75 4.13 4.48 1o96A1 VAL 7 HB 0.03 -0.07 -0.08 -0.04 2.12 1.96 1o96A1 VAL 7 HG13 0.04 0.04 -0.30 -0.04 0.97 0.71 1o96A1 VAL 7 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 1o96A1 LYS 8 H 0.05 0.13 0.20 -0.55 8.42 8.24 1o96A1 LYS 8 HA 0.01 0.22 0.91 -0.75 4.32 4.71 1o96A1 LYS 8 HB2 0.04 0.00 -0.00 -0.04 1.87 1.87 1o96A1 LYS 8 HB3 0.05 -0.14 0.06 -0.04 1.79 1.71 1o96A1 LYS 8 HG2 0.01 0.18 -0.01 -0.04 1.46 1.61 1o96A1 LYS 8 HG3 0.03 0.08 0.06 -0.04 1.46 1.58 1o96A1 LYS 8 HD2 0.02 -0.08 0.01 -0.04 1.69 1.60 1o96A1 LYS 8 HD3 0.02 -0.14 -0.07 -0.04 1.68 1.45 1o96A1 LYS 8 HE2 0.02 0.14 0.03 -0.04 2.99 3.13 1o96A1 LYS 8 HE3 0.03 0.10 0.04 -0.04 2.99 3.13 1o96A1 GLN 9 H -0.02 0.25 0.15 -0.55 8.47 8.30 1o96A1 GLN 9 HA 0.03 0.26 0.89 -0.75 4.36 4.79 1o96A1 GLN 9 HB2 -0.04 -0.03 -0.02 -0.04 2.15 2.02 1o96A1 GLN 9 HB3 -0.08 -0.03 0.08 -0.04 2.02 1.96 1o96A1 GLN 9 HG2 0.11 0.05 -0.21 -0.04 2.40 2.31 1o96A1 GLN 9 HG3 0.04 -0.04 -0.25 -0.04 2.39 2.09 1o96A1 GLN 9 HE21 -0.07 0.42 0.12 -0.04 6.97 7.39 1o96A1 GLN 9 HE22 -0.01 -0.08 -0.12 -0.04 7.69 7.44 1o96A1 THR 10 H 0.08 0.70 0.35 -0.55 8.28 8.86 1o96A1 THR 10 HA 0.07 0.08 0.61 -0.75 4.39 4.40 1o96A1 THR 10 HB 0.04 0.12 -0.10 -0.04 4.32 4.34 1o96A1 THR 10 HG23 0.06 -0.07 -0.01 -0.04 1.22 1.15 1o96A1 ALA 11 H 0.03 0.07 0.15 -0.55 8.40 8.10 1o96A1 ALA 11 HA -0.24 0.26 0.65 -0.75 4.34 4.25 1o96A1 ALA 11 HB3 -0.06 -0.00 -0.04 -0.04 1.41 1.27 1o96A1 ALA 12 H -0.18 0.57 0.28 -0.55 8.40 8.52 1o96A1 ALA 12 HA -0.09 0.16 0.85 -0.75 4.34 4.51 1o96A1 ALA 12 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1o96A1 LEU 13 H -0.15 0.13 0.09 -0.55 8.37 7.90 1o96A1 LEU 13 HA -0.05 0.24 0.89 -0.75 4.35 4.67 1o96A1 LEU 13 HB2 -0.34 0.02 -0.02 -0.04 1.64 1.27 1o96A1 LEU 13 HB3 -0.17 0.01 0.07 -0.04 1.64 1.50 1o96A1 LEU 13 HG -0.30 -0.05 0.00 -0.04 1.64 1.25 1o96A1 LEU 13 HD13 -1.12 0.01 -0.03 -0.04 0.93 -0.26 1o96A1 LEU 13 HD23 -0.18 -0.01 -0.22 -0.04 0.89 0.44 1o96A1 GLU 14 H 0.11 0.61 0.28 -0.55 8.60 9.06 1o96A1 GLU 14 HA 0.06 0.04 0.71 -0.75 4.29 4.35 1o96A1 GLU 14 HB2 0.23 0.08 0.21 -0.04 2.09 2.57 1o96A1 GLU 14 HB3 0.15 0.08 -0.10 -0.04 1.99 2.08 1o96A1 GLU 14 HG2 0.07 -0.03 0.04 -0.04 2.34 2.37 1o96A1 GLU 14 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.32 1o96A1 GLU 15 H 0.06 0.11 0.08 -0.55 8.60 8.31 1o96A1 GLU 15 HA 0.06 -0.02 0.56 -0.75 4.29 4.13 1o96A1 GLU 15 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1o96A1 GLU 15 HB3 -0.01 0.02 0.00 -0.04 1.99 1.95 1o96A1 GLU 15 HG2 0.03 0.02 0.07 -0.04 2.34 2.42 1o96A1 GLU 15 HG3 0.03 -0.04 0.14 -0.04 2.34 2.44 1o96A1 ASP 16 H -0.21 0.08 0.20 -0.55 8.40 7.93 1o96A1 ASP 16 HA -0.38 0.04 0.42 -0.75 4.63 3.95 1o96A1 ASP 16 HB2 -0.08 0.17 0.12 -0.04 2.71 2.88 1o96A1 ASP 16 HB3 -0.14 -0.03 0.34 -0.04 2.70 2.82 1o96A1 PHE 17 H -0.25 0.12 0.05 -0.55 8.34 7.70 1o96A1 PHE 17 HA -2.23 0.05 0.65 -0.75 4.62 2.34 1o96A1 PHE 17 HB2 -0.27 -0.09 0.16 -0.04 3.15 2.91 1o96A1 PHE 17 HB3 -0.24 0.14 0.17 -0.04 3.06 3.09 1o96A1 PHE 17 HD2 -0.13 0.16 -0.10 -0.04 7.28 7.17 1o96A1 PHE 17 HE2 -0.07 -0.00 -0.09 -0.04 7.38 7.18 1o96A1 PHE 17 HZ -0.06 0.03 -0.03 -0.04 7.32 7.22 1o96A1 GLU 18 H -0.35 0.09 0.16 -0.55 8.60 7.95 1o96A1 GLU 18 HA -0.18 0.20 0.53 -0.75 4.29 4.09 1o96A1 GLU 18 HB2 0.12 -0.05 -0.11 -0.04 2.09 2.01 1o96A1 GLU 18 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1o96A1 GLU 18 HG2 -0.15 0.10 -0.13 -0.04 2.34 2.13 1o96A1 GLU 18 HG3 -0.28 0.01 -0.43 -0.04 2.34 1.61 1o96A1 ILE 19 H 0.05 0.24 0.14 -0.55 8.25 8.13 1o96A1 ILE 19 HA 0.12 0.13 0.91 -0.75 4.18 4.59 1o96A1 ILE 19 HB 0.07 0.03 0.13 -0.04 1.89 2.08 1o96A1 ILE 19 HG12 0.06 -0.04 -0.01 -0.04 1.49 1.46 1o96A1 ILE 19 HG13 0.10 0.09 -0.05 -0.04 1.21 1.30 1o96A1 ILE 19 HG23 0.08 0.01 -0.16 -0.04 0.93 0.83 1o96A1 ILE 19 HD13 0.15 -0.02 -0.45 -0.04 0.88 0.52 1o96A1 ARG 20 H 0.10 0.26 -0.02 -0.55 8.46 8.25 1o96A1 ARG 20 HA 0.07 0.02 0.26 -0.75 4.34 3.94 1o96A1 ARG 20 HB2 0.06 -0.13 -0.26 -0.04 1.90 1.53 1o96A1 ARG 20 HB3 0.05 0.19 0.54 -0.04 1.80 2.54 1o96A1 ARG 20 HG2 0.06 -0.03 0.02 -0.04 1.67 1.68 1o96A1 ARG 20 HG3 0.07 0.00 -0.14 -0.04 1.67 1.56 1o96A1 ARG 20 HD2 0.05 -0.11 -0.15 -0.04 3.22 2.97 1o96A1 ARG 20 HD3 0.05 0.16 0.01 -0.04 3.22 3.40 1o96A1 ASP 22 HA 0.05 -0.23 -11.80 -0.75 4.63 -8.10 1o96A1 GLY 23 H 0.05 0.26 -0.26 -0.55 8.43 7.94 1o96A1 GLY 23 HA2 0.06 0.05 0.40 -0.51 4.01 4.01 1o96A1 GLY 23 HA3 0.05 0.23 0.62 -0.51 4.01 4.40 1o96A1 MET 24 H 0.05 0.32 -0.38 -0.55 8.47 7.91 1o96A1 MET 24 HA 0.05 0.00 0.07 -0.75 4.52 3.89 1o96A1 ASP 25 H 0.06 0.20 -0.45 -0.55 8.40 7.65 1o96A1 ASP 25 HA 0.04 0.03 0.24 -0.75 4.63 4.19 1o96A1 ASP 25 HB2 0.04 0.32 -0.06 -0.04 2.71 2.98 1o96A1 ASP 25 HB3 0.05 -0.01 -0.10 -0.04 2.70 2.60 1o96A1 VAL 26 H 0.03 0.12 0.11 -0.55 8.24 7.95 1o96A1 VAL 26 HA 0.12 0.19 0.78 -0.75 4.13 4.47 1o96A1 VAL 26 HB -0.00 -0.04 0.02 -0.04 2.12 2.05 1o96A1 VAL 26 HG13 0.12 0.08 0.03 -0.04 0.97 1.17 1o96A1 VAL 26 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.81 1o96A1 ASP 27 H 0.29 0.39 0.25 -0.55 8.40 8.77 1o96A1 ASP 27 HA 0.13 0.11 0.44 -0.75 4.63 4.55 1o96A1 ASP 27 HB2 0.24 0.03 -0.06 -0.04 2.71 2.88 1o96A1 ASP 27 HB3 0.61 0.01 0.13 -0.04 2.70 3.41 1o96A1 GLU 28 H 0.06 0.19 0.20 -0.55 8.60 8.51 1o96A1 GLU 28 HA 0.07 0.04 0.08 -0.75 4.29 3.72 1o96A1 GLU 28 HB2 0.04 0.01 0.16 -0.04 2.09 2.27 1o96A1 GLU 28 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 1o96A1 GLU 28 HG2 0.08 -0.00 0.06 -0.04 2.34 2.44 1o96A1 GLU 28 HG3 0.06 0.00 0.06 -0.04 2.34 2.42 1o96A1 ASP 29 H -0.08 0.03 -0.88 -0.55 8.40 6.92 1o96A1 ASP 29 HA -0.11 0.11 0.35 -0.75 4.63 4.23 1o96A1 ASP 29 HB2 -0.67 -0.01 -0.04 -0.04 2.71 1.94 1o96A1 ASP 29 HB3 -0.40 0.05 0.05 -0.04 2.70 2.36 1o96A1 PHE 30 H 0.11 0.57 0.05 -0.55 8.34 8.52 1o96A1 PHE 30 HA 0.01 0.26 0.65 -0.75 4.62 4.79 1o96A1 PHE 30 HB2 0.07 -0.03 0.14 -0.04 3.15 3.29 1o96A1 PHE 30 HB3 0.09 -0.04 0.22 -0.04 3.06 3.29 1o96A1 PHE 30 HD2 0.07 0.00 0.06 -0.04 7.28 7.36 1o96A1 PHE 30 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1o96A1 PHE 30 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 1o96A1 MET 31 H 0.01 0.10 -0.30 -0.55 8.47 7.73 1o96A1 MET 31 HA -0.13 0.26 0.58 -0.75 4.52 4.48 1o96A1 MET 31 HB2 -0.15 0.14 0.01 -0.04 2.15 2.10 1o96A1 MET 31 HB3 -0.58 -0.06 -0.15 -0.04 2.03 1.20 1o96A1 MET 31 HG2 -0.12 -0.02 -0.20 -0.04 2.63 2.24 1o96A1 MET 31 HG3 -0.01 -0.08 -0.21 -0.04 2.56 2.22 1o96A1 MET 31 HE3 0.03 0.01 -0.26 -0.04 2.10 1.83 1o96A1 MET 32 H -0.18 0.67 0.35 -0.55 8.47 8.76 1o96A1 MET 32 HA -0.21 0.22 1.01 -0.75 4.52 4.79 1o96A1 MET 32 HB2 -0.08 -0.07 0.11 -0.04 2.15 2.07 1o96A1 MET 32 HB3 -0.05 0.02 0.01 -0.04 2.03 1.97 1o96A1 MET 32 HG2 -0.03 0.04 -0.10 -0.04 2.63 2.50 1o96A1 MET 32 HG3 -0.06 0.02 -0.24 -0.04 2.56 2.24 1o96A1 MET 32 HE3 -0.01 -0.01 -0.27 -0.04 2.10 1.77 1o96A1 TYR 33 H 0.01 0.17 0.10 -0.55 8.29 8.02 1o96A1 TYR 33 HA -0.02 0.31 0.73 -0.75 4.56 4.83 1o96A1 TYR 33 HB2 -0.03 0.02 0.05 -0.04 3.06 3.06 1o96A1 TYR 33 HB3 -0.03 -0.03 -0.11 -0.04 2.98 2.76 1o96A1 TYR 33 HD2 -0.03 0.05 -0.25 -0.04 7.15 6.88 1o96A1 TYR 33 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 1o96A1 ASP 34 H 0.11 0.48 0.33 -0.55 8.40 8.77 1o96A1 ASP 34 HA 0.05 0.15 0.58 -0.75 4.63 4.66 1o96A1 ASP 34 HB2 0.02 0.02 -0.27 -0.04 2.71 2.44 1o96A1 ASP 34 HB3 0.03 0.03 -0.15 -0.04 2.70 2.57 1o96A1 LEU 35 H 0.02 0.23 0.13 -0.55 8.37 8.21 1o96A1 LEU 35 HA 0.03 0.05 0.55 -0.75 4.35 4.23 1o96A1 LEU 35 HB2 0.00 0.03 0.08 -0.04 1.64 1.72 1o96A1 LEU 35 HB3 -0.00 0.04 0.10 -0.04 1.64 1.73 1o96A1 LEU 35 HG 0.02 0.04 -0.30 -0.04 1.64 1.37 1o96A1 LEU 35 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 1o96A1 LEU 35 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.70 1o96A1 ASN 36 H 0.06 0.68 0.45 -0.55 8.53 9.18 1o96A1 ASN 36 HA 0.12 -0.01 0.40 -0.75 4.76 4.51 1o96A1 ASN 36 HB2 0.11 0.04 0.22 -0.04 2.88 3.20 1o96A1 ASN 36 HB3 0.13 -0.02 0.29 -0.04 2.79 3.14 1o96A1 ASN 36 HD21 0.37 0.28 0.16 -0.04 7.03 7.79 1o96A1 ASN 36 HD22 0.23 0.01 0.06 -0.04 7.74 8.00 1o96A1 GLU 37 H 0.19 0.08 0.21 -0.55 8.60 8.54 1o96A1 GLU 37 HA -0.02 0.19 0.23 -0.75 4.29 3.93 1o96A1 GLU 37 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 1o96A1 GLU 37 HB3 -0.19 -0.10 0.19 -0.04 1.99 1.86 1o96A1 GLU 37 HG2 -0.22 -0.03 -0.10 -0.04 2.34 1.96 1o96A1 GLU 37 HG3 -0.11 0.07 0.06 -0.04 2.34 2.33 1o96A1 TRP 38 H 0.66 0.01 -0.10 -0.55 7.97 7.99 1o96A1 TRP 38 HA 0.27 0.07 0.40 -0.75 4.62 4.62 1o96A1 TRP 38 HB2 0.06 0.03 0.15 -0.04 3.23 3.43 1o96A1 TRP 38 HB3 0.07 0.01 0.07 -0.04 3.23 3.35 1o96A1 TRP 38 HD1 -0.01 0.37 0.24 -0.04 7.22 7.78 1o96A1 TRP 38 HE1 -0.05 0.02 0.13 -0.04 10.20 10.26 1o96A1 TRP 38 HE3 0.04 -0.15 0.06 -0.04 7.59 7.50 1o96A1 TRP 38 HZ2 -0.02 0.10 0.00 -0.04 7.44 7.48 1o96A1 TRP 38 HZ3 0.01 -0.04 -0.07 -0.04 7.13 6.99 1o96A1 TRP 38 HH2 -0.00 0.10 -0.05 -0.04 7.19 7.20 1o96A1 ASP 39 H 0.23 0.37 -0.32 -0.55 8.40 8.13 1o96A1 ASP 39 HA 0.17 0.01 0.15 -0.75 4.63 4.21 1o96A1 ASP 39 HB2 0.08 0.17 0.05 -0.04 2.71 2.97 1o96A1 ASP 39 HB3 0.07 0.05 0.01 -0.04 2.70 2.79 1o96A1 ASP 40 H -0.02 0.43 -0.32 -0.55 8.40 7.94 1o96A1 ASP 40 HA -0.12 0.06 0.32 -0.75 4.63 4.14 1o96A1 ASP 40 HB2 -0.65 0.00 0.12 -0.04 2.71 2.15 1o96A1 ASP 40 HB3 -0.47 0.03 -0.04 -0.04 2.70 2.17 1o96A1 PHE 41 H -0.06 0.27 -0.07 -0.55 8.34 7.93 1o96A1 PHE 41 HA -0.03 0.07 0.38 -0.75 4.62 4.28 1o96A1 PHE 41 HB2 -0.01 0.11 0.09 -0.04 3.15 3.31 1o96A1 PHE 41 HB3 -0.02 0.03 -0.00 -0.04 3.06 3.02 1o96A1 PHE 41 HD2 -0.13 0.08 0.08 -0.04 7.28 7.26 1o96A1 PHE 41 HE2 -0.21 0.13 0.09 -0.04 7.38 7.36 1o96A1 PHE 41 HZ -0.15 0.06 0.07 -0.04 7.32 7.26 1o96A1 SER 42 H 0.22 0.33 -0.16 -0.55 8.46 8.30 1o96A1 SER 42 HA 0.10 0.05 0.48 -0.75 4.49 4.37 1o96A1 SER 42 HB2 0.14 0.01 0.01 -0.04 3.95 4.06 1o96A1 SER 42 HB3 0.19 0.00 -0.03 -0.04 3.93 4.05 1o96A1 LEU 43 H 0.08 0.73 -0.18 -0.55 8.37 8.44 1o96A1 LEU 43 HA 0.11 0.02 0.36 -0.75 4.35 4.08 1o96A1 LEU 43 HB2 0.04 -0.07 0.00 -0.04 1.64 1.57 1o96A1 LEU 43 HB3 0.01 0.13 0.15 -0.04 1.64 1.89 1o96A1 LEU 43 HG 0.00 0.06 -0.32 -0.04 1.64 1.34 1o96A1 LEU 43 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.80 1o96A1 LEU 43 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1o96A1 GLU 44 H 0.01 0.64 -0.05 -0.55 8.60 8.66 1o96A1 GLU 44 HA 0.01 0.02 0.38 -0.75 4.29 3.95 1o96A1 GLU 44 HB2 -0.08 0.04 0.11 -0.04 2.09 2.12 1o96A1 GLU 44 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 1o96A1 GLU 44 HG2 -0.02 -0.05 -0.35 -0.04 2.34 1.88 1o96A1 GLU 44 HG3 0.02 0.02 -0.23 -0.04 2.34 2.12 1o96A1 GLU 45 H 0.10 0.53 -0.36 -0.55 8.60 8.32 1o96A1 GLU 45 HA 0.08 0.01 0.26 -0.75 4.29 3.88 1o96A1 GLU 45 HB2 0.02 0.05 0.07 -0.04 2.09 2.18 1o96A1 GLU 45 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 1o96A1 GLU 45 HG2 -0.18 -0.07 -0.08 -0.04 2.34 1.97 1o96A1 GLU 45 HG3 0.05 -0.01 -0.13 -0.04 2.34 2.21 1o96A1 ALA 46 H 0.28 0.46 -0.12 -0.55 8.40 8.48 1o96A1 ALA 46 HA 0.26 -0.01 0.37 -0.75 4.34 4.21 1o96A1 ALA 46 HB3 0.06 -0.00 0.01 -0.04 1.41 1.44 1o96A1 MET 47 H 0.07 0.61 -0.08 -0.55 8.47 8.52 1o96A1 MET 47 HA 0.04 -0.02 0.38 -0.75 4.52 4.17 1o96A1 MET 47 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 1o96A1 MET 47 HB3 0.02 -0.04 0.01 -0.04 2.03 1.98 1o96A1 MET 47 HG2 0.02 0.05 -0.05 -0.04 2.63 2.61 1o96A1 MET 47 HG3 0.00 0.10 0.02 -0.04 2.56 2.65 1o96A1 MET 47 HE3 0.02 0.01 0.03 -0.04 2.10 2.11 1o96A1 LYS 48 H 0.07 0.65 -0.24 -0.55 8.42 8.35 1o96A1 LYS 48 HA 0.05 -0.06 0.35 -0.75 4.32 3.90 1o96A1 LYS 48 HB2 0.07 0.21 0.14 -0.04 1.87 2.24 1o96A1 LYS 48 HB3 0.07 0.01 0.10 -0.04 1.79 1.92 1o96A1 LYS 48 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 1o96A1 LYS 48 HG3 0.04 -0.08 -0.05 -0.04 1.46 1.33 1o96A1 LYS 48 HD2 0.06 0.05 -0.00 -0.04 1.69 1.76 1o96A1 LYS 48 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1o96A1 LYS 48 HE2 0.04 -0.00 0.04 -0.04 2.99 3.02 1o96A1 LYS 48 HE3 0.03 -0.06 0.04 -0.04 2.99 2.96 1o96A1 ILE 49 H 0.12 0.45 -0.07 -0.55 8.25 8.20 1o96A1 ILE 49 HA 0.11 -0.04 0.38 -0.75 4.18 3.88 1o96A1 ILE 49 HB 0.15 0.12 0.15 -0.04 1.89 2.27 1o96A1 ILE 49 HG12 0.29 0.03 -0.04 -0.04 1.49 1.73 1o96A1 ILE 49 HG13 0.19 -0.01 0.00 -0.04 1.21 1.34 1o96A1 ILE 49 HG23 0.16 -0.02 -0.21 -0.04 0.93 0.83 1o96A1 ILE 49 HD13 0.32 -0.04 -0.15 -0.04 0.88 0.96 1o96A1 LYS 50 H 0.07 0.50 -0.03 -0.55 8.42 8.40 1o96A1 LYS 50 HA 0.04 0.02 0.45 -0.75 4.32 4.08 1o96A1 LYS 50 HB2 0.03 -0.09 0.04 -0.04 1.87 1.81 1o96A1 LYS 50 HB3 0.04 -0.00 0.18 -0.04 1.79 1.97 1o96A1 LYS 50 HG2 0.02 0.02 -0.16 -0.04 1.46 1.30 1o96A1 LYS 50 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 1o96A1 LYS 50 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1o96A1 LYS 50 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1o96A1 LYS 50 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 1o96A1 LYS 50 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1o96A1 GLU 51 H 0.03 0.31 0.05 -0.55 8.60 8.45 1o96A1 GLU 51 HA 0.02 -0.09 0.47 -0.75 4.29 3.94 1o96A1 GLU 51 HB2 0.03 0.27 0.20 -0.04 2.09 2.56 1o96A1 GLU 51 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 1o96A1 GLU 51 HG2 0.02 -0.08 -0.02 -0.04 2.34 2.22 1o96A1 GLU 51 HG3 0.02 -0.07 0.03 -0.04 2.34 2.27 1o96A1 SER 52 H 0.04 0.50 -0.13 -0.55 8.46 8.33 1o96A1 SER 52 HA 0.02 -0.04 0.08 -0.75 4.49 3.80 1o96A1 SER 53 H 0.03 0.57 -0.15 -0.55 8.46 8.36 1o96A1 SER 53 HA 0.01 0.03 0.98 -0.75 4.49 4.75 1o96A1 SER 53 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 1o96A1 SER 53 HB3 0.03 0.21 0.16 -0.04 3.93 4.28 1o96A1 ASP 54 H 0.00 0.09 0.20 -0.55 8.40 8.14 1o96A1 ASP 54 HA 0.01 0.16 0.49 -0.75 4.63 4.53 1o96A1 THR 55 H 0.00 0.00 -0.44 -0.55 8.28 7.30 1o96A1 THR 55 HA 0.00 0.14 1.01 -0.75 4.39 4.79 1o96A1 THR 55 HB 0.00 -0.04 0.07 -0.04 4.32 4.30 1o96A1 THR 55 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1o96A1 ASP 56 H 0.01 0.05 0.13 -0.55 8.40 8.04 1o96A1 ASP 56 HA 0.01 0.06 0.46 -0.75 4.63 4.41 1o96A1 ASP 56 HB2 0.01 -0.06 0.19 -0.04 2.71 2.80 1o96A1 ASP 56 HB3 0.01 0.08 -0.03 -0.04 2.70 2.71 1o96A1 VAL 57 H 0.02 0.19 0.19 -0.55 8.24 8.09 1o96A1 VAL 57 HA 0.02 0.24 0.75 -0.75 4.13 4.38 1o96A1 VAL 57 HB 0.03 0.06 0.07 -0.04 2.12 2.24 1o96A1 VAL 57 HG13 0.03 -0.06 -0.36 -0.04 0.97 0.54 1o96A1 VAL 57 HG23 0.05 0.02 -0.27 -0.04 0.95 0.70 1o96A1 GLU 58 H 0.01 0.45 0.01 -0.55 8.60 8.52 1o96A1 GLU 58 HA 0.01 0.25 1.25 -0.75 4.29 5.03 1o96A1 GLU 58 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 1o96A1 GLU 58 HB3 0.00 0.04 0.26 -0.04 1.99 2.25 1o96A1 GLU 58 HG2 -0.00 -0.07 -0.39 -0.04 2.34 1.83 1o96A1 GLU 58 HG3 0.00 -0.02 -0.07 -0.04 2.34 2.22 1o96A1 VAL 59 H 0.00 0.22 0.21 -0.55 8.24 8.12 1o96A1 VAL 59 HA -0.03 0.27 0.80 -0.75 4.13 4.42 1o96A1 VAL 59 HB 0.00 -0.05 0.19 -0.04 2.12 2.23 1o96A1 VAL 59 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1o96A1 VAL 59 HG23 0.01 0.01 -0.18 -0.04 0.95 0.74 1o96A1 VAL 60 H -0.03 0.70 0.50 -0.55 8.24 8.86 1o96A1 VAL 60 HA -0.00 0.23 1.35 -0.75 4.13 4.95 1o96A1 VAL 60 HB -0.00 0.01 -0.08 -0.04 2.12 2.01 1o96A1 VAL 60 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 1o96A1 VAL 60 HG23 -0.00 -0.02 -0.32 -0.04 0.95 0.57 1o96A1 VAL 61 H -0.00 0.53 0.40 -0.55 8.24 8.61 1o96A1 VAL 61 HA 0.00 0.34 1.14 -0.75 4.13 4.86 1o96A1 VAL 61 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 1o96A1 VAL 61 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1o96A1 VAL 61 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1o96A1 VAL 62 H 0.01 0.41 0.42 -0.55 8.24 8.53 1o96A1 VAL 62 HA -0.00 0.47 1.45 -0.75 4.13 5.29 1o96A1 VAL 62 HB -0.00 -0.07 -0.03 -0.04 2.12 1.98 1o96A1 VAL 62 HG13 -0.00 -0.02 -0.26 -0.04 0.97 0.65 1o96A1 VAL 62 HG23 -0.01 0.02 -0.36 -0.04 0.95 0.56 1o96A1 SER 63 H 0.00 0.62 0.46 -0.55 8.46 9.00 1o96A1 SER 63 HA 0.00 0.17 1.18 -0.75 4.49 5.09 1o96A1 SER 63 HB2 -0.02 -0.04 -0.19 -0.04 3.95 3.66 1o96A1 SER 63 HB3 -0.03 -0.05 -0.02 -0.04 3.93 3.79 1o96A1 VAL 64 H 0.02 0.19 0.23 -0.55 8.24 8.12 1o96A1 VAL 64 HA 0.12 0.35 1.26 -0.75 4.13 5.10 1o96A1 VAL 64 HB 0.09 -0.07 0.24 -0.04 2.12 2.34 1o96A1 VAL 64 HG13 0.27 0.00 -0.09 -0.04 0.97 1.11 1o96A1 VAL 64 HG23 0.05 0.01 -0.07 -0.04 0.95 0.89 1o96A1 GLY 65 H 0.01 0.75 0.34 -0.55 8.43 8.98 1o96A1 GLY 65 HA2 -0.71 0.01 0.56 -0.51 4.01 3.37 1o96A1 GLY 65 HA3 -0.40 -0.03 0.26 -0.51 4.01 3.33 1o96A1 PRO 66 HA -1.63 0.18 0.60 -0.51 4.44 3.09 1o96A1 PRO 66 HB2 -0.41 -0.12 0.20 -0.04 2.28 1.91 1o96A1 PRO 66 HB3 -0.80 0.08 0.08 -0.04 2.02 1.34 1o96A1 PRO 66 HG2 -0.45 0.01 0.04 -0.04 2.03 1.59 1o96A1 PRO 66 HG3 -0.66 0.08 0.06 -0.04 2.03 1.47 1o96A1 PRO 66 HD2 -0.57 0.03 0.02 -0.04 3.68 3.11 1o96A1 PRO 66 HD3 -0.82 0.15 0.20 -0.04 3.65 3.14 1o96A1 ASP 67 H -0.24 0.17 0.13 -0.55 8.40 7.91 1o96A1 ASP 67 HA -0.16 0.22 0.34 -0.75 4.63 4.27 1o96A1 ASP 67 HB2 -0.07 0.07 0.08 -0.04 2.71 2.75 1o96A1 ASP 67 HB3 -0.06 0.07 0.01 -0.04 2.70 2.68 1o96A1 ARG 68 H -0.24 0.08 -0.07 -0.55 8.46 7.68 1o96A1 ARG 68 HA -0.13 0.16 0.64 -0.75 4.34 4.26 1o96A1 ARG 68 HB2 -0.22 0.06 0.12 -0.04 1.90 1.82 1o96A1 ARG 68 HB3 -0.23 0.01 0.10 -0.04 1.80 1.64 1o96A1 ARG 68 HG2 -0.44 -0.06 -0.19 -0.04 1.67 0.93 1o96A1 ARG 68 HG3 -0.59 0.00 -0.28 -0.04 1.67 0.76 1o96A1 ARG 68 HD2 -1.88 0.03 -0.07 -0.04 3.22 1.26 1o96A1 ARG 68 HD3 -0.45 0.02 -0.02 -0.04 3.22 2.74 1o96A1 VAL 69 H -0.22 0.21 -0.73 -0.55 8.24 6.94 1o96A1 VAL 69 HA -0.14 0.05 0.38 -0.75 4.13 3.67 1o96A1 VAL 69 HB -0.18 0.19 -0.10 -0.04 2.12 1.99 1o96A1 VAL 69 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.69 1o96A1 VAL 69 HG23 -0.31 -0.04 -0.15 -0.04 0.95 0.41 1o96A1 ASP 70 H -0.10 0.45 -0.22 -0.55 8.40 7.98 1o96A1 ASP 70 HA -0.05 0.02 0.18 -0.75 4.63 4.04 1o96A1 ASP 70 HB2 -0.05 0.12 0.09 -0.04 2.71 2.82 1o96A1 ASP 70 HB3 -0.03 0.05 -0.07 -0.04 2.70 2.61 1o96A1 GLU 71 H -0.06 0.15 -0.58 -0.55 8.60 7.57 1o96A1 GLU 71 HA -0.02 0.10 0.24 -0.75 4.29 3.86 1o96A1 GLU 71 HB2 -0.02 0.03 0.02 -0.04 2.09 2.08 1o96A1 GLU 71 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 1o96A1 GLU 71 HG2 -0.00 -0.04 -0.30 -0.04 2.34 1.96 1o96A1 GLU 71 HG3 -0.00 0.01 -0.10 -0.04 2.34 2.21 1o96A1 SER 72 H -0.03 0.10 -0.30 -0.55 8.46 7.68 1o96A1 SER 72 HA -0.01 0.05 0.48 -0.75 4.49 4.26 1o96A1 SER 72 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.90 1o96A1 SER 72 HB3 -0.00 -0.05 -0.09 -0.04 3.93 3.74 1o96A1 LEU 73 H -0.03 0.40 -0.12 -0.55 8.37 8.08 1o96A1 LEU 73 HA -0.01 -0.04 0.35 -0.75 4.35 3.89 1o96A1 LEU 73 HB2 -0.02 0.09 -0.02 -0.04 1.64 1.65 1o96A1 LEU 73 HB3 -0.01 -0.00 -0.11 -0.04 1.64 1.47 1o96A1 LEU 73 HG -0.03 0.03 -0.10 -0.04 1.64 1.49 1o96A1 LEU 73 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.58 1o96A1 LEU 73 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.62 1o96A1 ARG 74 H -0.02 0.74 -0.18 -0.55 8.46 8.45 1o96A1 ARG 74 HA -0.01 0.05 0.32 -0.75 4.34 3.94 1o96A1 ARG 74 HB2 -0.01 0.06 0.07 -0.04 1.90 1.98 1o96A1 ARG 74 HB3 -0.01 -0.00 -0.04 -0.04 1.80 1.71 1o96A1 ARG 74 HG2 -0.01 -0.04 -0.07 -0.04 1.67 1.51 1o96A1 ARG 74 HG3 -0.01 0.07 -0.08 -0.04 1.67 1.60 1o96A1 ARG 74 HD2 -0.01 -0.10 -0.09 -0.04 3.22 2.98 1o96A1 ARG 74 HD3 -0.01 -0.09 -0.08 -0.04 3.22 3.01 1o96A1 LYS 75 H -0.01 0.40 -0.23 -0.55 8.42 8.03 1o96A1 LYS 75 HA -0.01 0.02 0.26 -0.75 4.32 3.84 1o96A1 LYS 75 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1o96A1 LYS 75 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 1o96A1 LYS 75 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1o96A1 LYS 75 HG3 -0.00 0.18 0.02 -0.04 1.46 1.61 1o96A1 LYS 75 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.54 1o96A1 LYS 75 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1o96A1 LYS 75 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1o96A1 LYS 75 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1o96A1 CYS 76 H -0.01 0.51 -0.26 -0.55 8.50 8.19 1o96A1 CYS 76 HA -0.02 0.02 0.42 -0.75 4.58 4.24 1o96A1 CYS 76 HB2 -0.01 0.13 0.10 -0.04 2.97 3.16 1o96A1 CYS 76 HB3 -0.00 -0.05 -0.11 -0.04 2.97 2.77 1o96A1 LEU 77 H -0.01 0.54 -0.04 -0.55 8.37 8.32 1o96A1 LEU 77 HA -0.00 0.12 0.27 -0.75 4.35 3.99 1o96A1 LEU 77 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 1o96A1 LEU 77 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 1o96A1 LEU 77 HG -0.01 -0.07 -0.16 -0.04 1.64 1.36 1o96A1 LEU 77 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 1o96A1 LEU 77 HD23 -0.00 -0.03 -0.32 -0.04 0.89 0.50 1o96A1 ALA 78 H -0.01 0.52 -0.42 -0.55 8.40 7.95 1o96A1 ALA 78 HA -0.00 0.07 0.10 -0.75 4.34 3.75 1o96A1 ALA 78 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.29 1o96A1 LYS 79 H -0.01 0.49 -0.51 -0.55 8.42 7.83 1o96A1 LYS 79 HA -0.02 0.03 0.62 -0.75 4.32 4.21 1o96A1 LYS 79 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 1o96A1 LYS 79 HB3 -0.05 -0.08 0.12 -0.04 1.79 1.74 1o96A1 LYS 79 HG2 -0.06 -0.12 -0.09 -0.04 1.46 1.14 1o96A1 LYS 79 HG3 -0.04 0.30 0.04 -0.04 1.46 1.72 1o96A1 LYS 79 HD2 -0.08 -0.07 -0.04 -0.04 1.69 1.46 1o96A1 LYS 79 HD3 -0.12 0.00 -0.01 -0.04 1.68 1.51 1o96A1 LYS 79 HE2 -0.21 0.16 0.06 -0.04 2.99 2.95 1o96A1 LYS 79 HE3 -0.10 -0.06 -0.02 -0.04 2.99 2.77 1o96A1 GLY 80 H -0.00 0.57 -0.41 -0.55 8.43 8.03 1o96A1 GLY 80 HA2 0.00 -0.01 0.21 -0.51 4.01 3.69 1o96A1 GLY 80 HA3 0.00 0.11 0.69 -0.51 4.01 4.30 1o96A1 ALA 81 H -0.00 0.17 -0.15 -0.55 8.40 7.87 1o96A1 ALA 81 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 1o96A1 ALA 81 HB3 0.00 -0.02 -0.20 -0.04 1.41 1.15 1o96A1 ASP 82 H 0.00 0.42 0.39 -0.55 8.40 8.66 1o96A1 ASP 82 HA 0.00 0.16 0.55 -0.75 4.63 4.59 1o96A1 ASP 82 HB2 0.00 0.10 0.23 -0.04 2.71 3.00 1o96A1 ASP 82 HB3 0.00 -0.03 0.10 -0.04 2.70 2.72 1o96A1 ARG 83 H -0.00 0.28 0.34 -0.55 8.46 8.53 1o96A1 ARG 83 HA -0.00 0.29 1.09 -0.75 4.34 4.97 1o96A1 ARG 83 HB2 -0.00 -0.06 -0.03 -0.04 1.90 1.78 1o96A1 ARG 83 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 1o96A1 ARG 83 HG2 0.00 0.10 0.00 -0.04 1.67 1.73 1o96A1 ARG 83 HG3 0.00 -0.04 -0.42 -0.04 1.67 1.17 1o96A1 ARG 83 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1o96A1 ARG 83 HD3 0.00 0.00 -0.10 -0.04 3.22 3.08 1o96A1 ALA 84 H -0.00 0.36 0.26 -0.55 8.40 8.47 1o96A1 ALA 84 HA -0.00 0.21 0.99 -0.75 4.34 4.78 1o96A1 ALA 84 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 1o96A1 VAL 85 H -0.00 0.64 0.40 -0.55 8.24 8.73 1o96A1 VAL 85 HA 0.00 0.21 1.06 -0.75 4.13 4.65 1o96A1 VAL 85 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 1o96A1 VAL 85 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 1o96A1 VAL 85 HG23 0.00 0.00 -0.24 -0.04 0.95 0.68 1o96A1 ARG 86 H 0.01 0.81 0.26 -0.55 8.46 8.98 1o96A1 ARG 86 HA 0.01 0.21 1.09 -0.75 4.34 4.90 1o96A1 ARG 86 HB2 -0.02 -0.07 -0.19 -0.04 1.90 1.58 1o96A1 ARG 86 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.70 1o96A1 ARG 86 HG2 0.01 0.05 -0.33 -0.04 1.67 1.37 1o96A1 ARG 86 HG3 -0.05 0.02 -0.06 -0.04 1.67 1.55 1o96A1 ARG 86 HD2 -0.18 0.32 -0.24 -0.04 3.22 3.08 1o96A1 ARG 86 HD3 -0.08 -0.12 -0.22 -0.04 3.22 2.75 1o96A1 VAL 87 H 0.06 0.68 0.42 -0.55 8.24 8.85 1o96A1 VAL 87 HA 0.08 0.36 0.88 -0.75 4.13 4.70 1o96A1 VAL 87 HB 0.10 -0.12 0.09 -0.04 2.12 2.15 1o96A1 VAL 87 HG13 0.04 0.00 -0.17 -0.04 0.97 0.81 1o96A1 VAL 87 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 1o96A1 TRP 88 H 0.16 0.61 0.36 -0.55 7.97 8.55 1o96A1 TRP 88 HA -0.03 -0.02 0.27 -0.75 4.62 4.09 1o96A1 TRP 88 HB2 -0.03 0.44 -0.01 -0.04 3.23 3.59 1o96A1 TRP 88 HB3 -0.02 -0.09 -0.05 -0.04 3.23 3.03 1o96A1 TRP 88 HD1 -0.02 -0.02 -0.16 -0.04 7.22 6.98 1o96A1 TRP 88 HE1 -0.02 -0.04 -0.12 -0.04 10.20 9.97 1o96A1 TRP 88 HE3 -0.02 0.15 0.01 -0.04 7.59 7.69 1o96A1 TRP 88 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.31 1o96A1 TRP 88 HZ3 -0.02 0.04 -0.17 -0.04 7.13 6.94 1o96A1 TRP 88 HH2 -0.01 -0.07 -0.22 -0.04 7.19 6.84 1o96A1 ASP 89 H -1.20 0.36 0.14 -0.55 8.40 7.15 1o96A1 ASP 89 HA -0.41 0.16 0.28 -0.75 4.63 3.90 1o96A1 ASP 89 HB2 -0.34 0.03 0.01 -0.04 2.71 2.36 1o96A1 ASP 89 HB3 -0.32 -0.11 0.09 -0.04 2.70 2.31 1o96A1 ASP 90 H -0.31 0.22 0.15 -0.55 8.40 7.90 1o96A1 ASP 90 HA -0.25 0.11 0.39 -0.75 4.63 4.12 1o96A1 ASP 90 HB2 -0.10 0.01 0.15 -0.04 2.71 2.72 1o96A1 ASP 90 HB3 -0.02 0.08 0.07 -0.04 2.70 2.78 1o96A1 ALA 91 H -0.26 0.03 -0.10 -0.55 8.40 7.53 1o96A1 ALA 91 HA -0.14 0.11 0.38 -0.75 4.34 3.94 1o96A1 ALA 91 HB3 -0.17 0.03 0.02 -0.04 1.41 1.24 1o96A1 ALA 92 H -0.71 0.38 -0.81 -0.55 8.40 6.71 1o96A1 ALA 92 HA -0.21 0.04 -0.01 -0.75 4.34 3.41 1o96A1 ALA 92 HB3 -0.71 0.01 0.02 -0.04 1.41 0.68 1o96A1 GLU 93 H -0.14 0.39 -0.59 -0.55 8.60 7.71 1o96A1 GLU 93 HA 0.37 -0.05 0.22 -0.75 4.29 4.07 1o96A1 GLU 93 HB2 0.22 -0.02 0.13 -0.04 2.09 2.38 1o96A1 GLU 93 HB3 0.03 0.13 0.14 -0.04 1.99 2.25 1o96A1 GLU 93 HG2 0.12 -0.01 0.02 -0.04 2.34 2.43 1o96A1 GLU 93 HG3 0.08 0.02 -0.10 -0.04 2.34 2.30 1o96A1 GLY 94 H 0.16 0.10 0.20 -0.55 8.43 8.34 1o96A1 GLY 94 HA2 0.09 0.02 0.36 -0.51 4.01 3.98 1o96A1 GLY 94 HA3 0.07 0.10 0.72 -0.51 4.01 4.38 1o96A1 SER 95 H 0.11 0.28 -0.02 -0.55 8.46 8.28 1o96A1 SER 95 HA 0.02 0.02 0.28 -0.75 4.49 4.06 1o96A1 SER 95 HB2 0.08 0.02 0.16 -0.04 3.95 4.17 1o96A1 SER 95 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.84 1o96A1 ASP 96 H 0.01 0.15 0.16 -0.55 8.40 8.17 1o96A1 ASP 96 HA 0.07 0.22 0.71 -0.75 4.63 4.87 1o96A1 ASP 96 HB2 -0.24 -0.01 0.21 -0.04 2.71 2.63 1o96A1 ASP 96 HB3 -0.03 0.19 0.17 -0.04 2.70 3.00 1o96A1 ALA 97 H -0.49 0.22 0.16 -0.55 8.40 7.74 1o96A1 ALA 97 HA -0.02 0.11 0.08 -0.75 4.34 3.75 1o96A1 ALA 97 HB3 -0.20 0.01 0.05 -0.04 1.41 1.24 1o96A1 ILE 98 H -0.12 0.07 -0.11 -0.55 8.25 7.54 1o96A1 ILE 98 HA 0.04 0.12 0.44 -0.75 4.18 4.03 1o96A1 ILE 98 HB -0.03 -0.11 0.05 -0.04 1.89 1.76 1o96A1 ILE 98 HG12 -0.07 0.01 0.02 -0.04 1.49 1.41 1o96A1 ILE 98 HG13 -0.04 0.13 0.01 -0.04 1.21 1.27 1o96A1 ILE 98 HG23 0.07 0.06 -0.07 -0.04 0.93 0.94 1o96A1 ILE 98 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.67 1o96A1 VAL 99 H -0.03 0.08 -0.32 -0.55 8.24 7.43 1o96A1 VAL 99 HA -0.04 0.26 0.65 -0.75 4.13 4.24 1o96A1 VAL 99 HB -0.01 -0.11 0.05 -0.04 2.12 2.00 1o96A1 VAL 99 HG13 -0.05 -0.02 0.02 -0.04 0.97 0.89 1o96A1 VAL 99 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 1o96A1 VAL 100 H -0.00 0.57 -0.08 -0.55 8.24 8.17 1o96A1 VAL 100 HA -0.00 0.03 0.41 -0.75 4.13 3.81 1o96A1 VAL 100 HB 0.03 0.00 0.04 -0.04 2.12 2.15 1o96A1 VAL 100 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1o96A1 VAL 100 HG23 0.07 0.03 -0.03 -0.04 0.95 0.98 1o96A1 GLY 101 H -0.01 0.37 -0.44 -0.55 8.43 7.80 1o96A1 GLY 101 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 1o96A1 GLY 101 HA3 0.08 0.08 0.19 -0.51 4.01 3.85 1o96A1 ARG 102 H -0.24 0.36 -0.23 -0.55 8.46 7.80 1o96A1 ARG 102 HA -0.90 0.06 0.34 -0.75 4.34 3.09 1o96A1 ARG 102 HB2 -0.46 0.05 0.17 -0.04 1.90 1.62 1o96A1 ARG 102 HB3 -0.24 0.05 0.10 -0.04 1.80 1.67 1o96A1 ARG 102 HG2 -0.27 -0.03 -0.06 -0.04 1.67 1.26 1o96A1 ARG 102 HG3 -0.66 -0.00 0.06 -0.04 1.67 1.03 1o96A1 ARG 102 HD2 -0.08 0.00 0.02 -0.04 3.22 3.12 1o96A1 ARG 102 HD3 -0.11 0.04 0.03 -0.04 3.22 3.14 1o96A1 ILE 103 H -0.13 0.38 -0.23 -0.55 8.25 7.71 1o96A1 ILE 103 HA -0.10 0.05 0.19 -0.75 4.18 3.57 1o96A1 ILE 103 HB -0.03 0.02 0.09 -0.04 1.89 1.93 1o96A1 ILE 103 HG12 -0.08 -0.02 -0.11 -0.04 1.49 1.24 1o96A1 ILE 103 HG13 -0.08 0.31 0.01 -0.04 1.21 1.41 1o96A1 ILE 103 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1o96A1 ILE 103 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.65 1o96A1 LEU 104 H -0.08 0.64 -0.07 -0.55 8.37 8.32 1o96A1 LEU 104 HA -0.05 -0.03 0.36 -0.75 4.35 3.87 1o96A1 LEU 104 HB2 -0.07 0.16 0.12 -0.04 1.64 1.82 1o96A1 LEU 104 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1o96A1 LEU 104 HG -0.01 0.05 0.02 -0.04 1.64 1.65 1o96A1 LEU 104 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1o96A1 LEU 104 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1o96A1 THR 105 H -0.16 0.55 -0.25 -0.55 8.28 7.86 1o96A1 THR 105 HA -0.17 -0.00 0.28 -0.75 4.39 3.74 1o96A1 THR 105 HB -0.22 0.15 0.13 -0.04 4.32 4.33 1o96A1 THR 105 HG23 -0.11 -0.00 -0.20 -0.04 1.22 0.86 1o96A1 GLU 106 H -0.13 0.48 -0.11 -0.55 8.60 8.29 1o96A1 GLU 106 HA -0.07 0.05 0.34 -0.75 4.29 3.86 1o96A1 GLU 106 HB2 -0.07 -0.05 0.07 -0.04 2.09 1.99 1o96A1 GLU 106 HB3 -0.06 0.11 0.15 -0.04 1.99 2.16 1o96A1 GLU 106 HG2 -0.13 0.11 0.08 -0.04 2.34 2.36 1o96A1 GLU 106 HG3 -0.09 -0.06 -0.05 -0.04 2.34 2.11 1o96A1 VAL 107 H -0.07 0.37 -0.32 -0.55 8.24 7.67 1o96A1 VAL 107 HA -0.03 0.04 0.49 -0.75 4.13 3.88 1o96A1 VAL 107 HB -0.04 0.13 0.10 -0.04 2.12 2.26 1o96A1 VAL 107 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 1o96A1 VAL 107 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 1o96A1 ILE 108 H -0.09 0.67 -0.01 -0.55 8.25 8.27 1o96A1 ILE 108 HA -0.05 -0.06 0.34 -0.75 4.18 3.65 1o96A1 ILE 108 HB -0.19 0.13 0.10 -0.04 1.89 1.90 1o96A1 ILE 108 HG12 -0.09 -0.06 -0.07 -0.04 1.49 1.24 1o96A1 ILE 108 HG13 -0.09 0.10 -0.04 -0.04 1.21 1.13 1o96A1 ILE 108 HG23 -0.29 -0.00 -0.13 -0.04 0.93 0.46 1o96A1 ILE 108 HD13 -0.17 -0.03 -0.17 -0.04 0.88 0.47 1o96A1 LYS 109 H -0.08 0.59 -0.19 -0.55 8.42 8.18 1o96A1 LYS 109 HA -0.01 0.06 0.48 -0.75 4.32 4.10 1o96A1 LYS 109 HB2 -0.04 0.07 0.10 -0.04 1.87 1.96 1o96A1 LYS 109 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 1o96A1 LYS 109 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.31 1o96A1 LYS 109 HG3 -0.07 0.02 -0.12 -0.04 1.46 1.24 1o96A1 LYS 109 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1o96A1 LYS 109 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1o96A1 LYS 109 HE2 -0.00 0.06 -0.05 -0.04 2.99 2.96 1o96A1 LYS 109 HE3 -0.04 -0.04 -0.13 -0.04 2.99 2.74 1o96A1 LYS 110 H -0.02 0.34 -0.16 -0.55 8.42 8.02 1o96A1 LYS 110 HA 0.00 0.05 0.63 -0.75 4.32 4.25 1o96A1 LYS 110 HB2 -0.01 0.08 0.09 -0.04 1.87 1.98 1o96A1 LYS 110 HB3 -0.00 -0.08 -0.05 -0.04 1.79 1.62 1o96A1 LYS 110 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1o96A1 LYS 110 HG3 -0.02 0.23 0.15 -0.04 1.46 1.78 1o96A1 LYS 110 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1o96A1 LYS 110 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1o96A1 LYS 110 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1o96A1 LYS 110 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1o96A1 GLU 111 H -0.01 0.44 -0.03 -0.55 8.60 8.45 1o96A1 GLU 111 HA 0.01 0.01 0.41 -0.75 4.29 3.97 1o96A1 GLU 111 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 1o96A1 GLU 111 HB3 0.01 -0.04 -0.09 -0.04 1.99 1.82 1o96A1 GLU 111 HG2 -0.01 0.08 -0.07 -0.04 2.34 2.30 1o96A1 GLU 111 HG3 -0.01 -0.10 -0.13 -0.04 2.34 2.06 1o96A1 ALA 112 H 0.04 0.49 -0.24 -0.55 8.40 8.14 1o96A1 ALA 112 HA 0.12 0.05 0.25 -0.75 4.34 4.01 1o96A1 ALA 112 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1o96A1 PRO 113 HA 0.06 0.14 0.21 -0.51 4.44 4.34 1o96A1 PRO 113 HB2 0.06 0.06 0.08 -0.04 2.28 2.44 1o96A1 PRO 113 HB3 0.03 -0.03 -0.17 -0.04 2.02 1.81 1o96A1 PRO 113 HG2 0.18 -0.00 -0.12 -0.04 2.03 2.05 1o96A1 PRO 113 HG3 0.04 -0.07 -0.03 -0.04 2.03 1.93 1o96A1 PRO 113 HD2 0.29 0.10 -0.01 -0.04 3.68 4.02 1o96A1 PRO 113 HD3 0.07 0.16 0.13 -0.04 3.65 3.98 1o96A1 ASP 114 H 0.02 0.79 0.47 -0.55 8.40 9.14 1o96A1 ASP 114 HA -0.04 0.30 0.99 -0.75 4.63 5.13 1o96A1 ASP 114 HB2 0.01 -0.09 0.08 -0.04 2.71 2.67 1o96A1 ASP 114 HB3 -0.01 0.00 0.13 -0.04 2.70 2.78 1o96A1 MET 115 H -0.02 0.33 0.38 -0.55 8.47 8.60 1o96A1 MET 115 HA 0.02 0.14 0.59 -0.75 4.52 4.52 1o96A1 MET 115 HB2 -0.34 -0.08 -0.00 -0.04 2.15 1.68 1o96A1 MET 115 HB3 -0.12 -0.01 0.02 -0.04 2.03 1.88 1o96A1 MET 115 HG2 -0.17 0.06 -0.78 -0.04 2.63 1.70 1o96A1 MET 115 HG3 -0.56 -0.05 -0.18 -0.04 2.56 1.74 1o96A1 MET 115 HE3 -0.04 -0.02 -0.19 -0.04 2.10 1.80 1o96A1 VAL 116 H 0.23 0.57 0.29 -0.55 8.24 8.78 1o96A1 VAL 116 HA -0.05 0.23 0.97 -0.75 4.13 4.52 1o96A1 VAL 116 HB 0.19 -0.01 0.06 -0.04 2.12 2.32 1o96A1 VAL 116 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 1o96A1 VAL 116 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 1o96A1 PHE 117 H -0.06 0.51 0.30 -0.55 8.34 8.54 1o96A1 PHE 117 HA 0.05 0.28 1.42 -0.75 4.62 5.62 1o96A1 PHE 117 HB2 0.04 -0.02 0.10 -0.04 3.15 3.23 1o96A1 PHE 117 HB3 0.05 -0.03 0.13 -0.04 3.06 3.18 1o96A1 PHE 117 HD2 0.03 0.15 -0.32 -0.04 7.28 7.11 1o96A1 PHE 117 HE2 -0.04 0.03 -0.23 -0.04 7.38 7.10 1o96A1 PHE 117 HZ -0.09 0.04 -0.18 -0.04 7.32 7.05 1o96A1 ALA 118 H 0.17 0.61 0.45 -0.55 8.40 9.08 1o96A1 ALA 118 HA 0.11 0.22 0.66 -0.75 4.34 4.57 1o96A1 ALA 118 HB3 0.05 -0.01 0.00 -0.04 1.41 1.42 1o96A1 GLY 119 H 0.05 0.12 0.12 -0.55 8.43 8.17 1o96A1 GLY 119 HA2 0.17 0.26 0.77 -0.51 4.01 4.70 1o96A1 GLY 119 HA3 0.13 -0.03 0.25 -0.51 4.01 3.85 1o96A1 VAL 120 H -0.05 0.48 0.13 -0.55 8.24 8.25 1o96A1 VAL 120 HA -0.13 -0.01 0.34 -0.75 4.13 3.58 1o96A1 VAL 120 HB -0.62 -0.09 0.13 -0.04 2.12 1.50 1o96A1 VAL 120 HG13 -0.17 0.01 -0.09 -0.04 0.97 0.68 1o96A1 VAL 120 HG23 0.06 0.09 -0.14 -0.04 0.95 0.92 1o96A1 GLN 121 H -1.41 0.13 -0.06 -0.55 8.47 6.59 1o96A1 GLN 121 HA -0.29 0.05 0.64 -0.75 4.36 4.01 1o96A1 GLN 121 HB2 -0.38 -0.07 0.10 -0.04 2.15 1.77 1o96A1 GLN 121 HB3 -0.32 0.15 -0.11 -0.04 2.02 1.69 1o96A1 GLN 121 HG2 -0.73 0.01 -0.24 -0.04 2.40 1.40 1o96A1 GLN 121 HG3 -1.78 -0.09 -0.10 -0.04 2.39 0.38 1o96A1 GLN 121 HE21 -0.11 0.09 -0.05 -0.04 6.97 6.85 1o96A1 GLN 121 HE22 -0.21 0.02 -0.10 -0.04 7.69 7.36 1o96A1 SER 122 H -0.19 -0.01 0.21 -0.55 8.46 7.93 1o96A1 SER 122 HA -0.01 0.25 1.05 -0.75 4.49 5.02 1o96A1 SER 122 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 1o96A1 SER 122 HB3 -0.01 0.14 0.13 -0.04 3.93 4.15 1o96A1 SER 123 H 0.17 0.12 0.16 -0.55 8.46 8.36 1o96A1 SER 123 HA 0.13 0.19 0.38 -0.75 4.49 4.44 1o96A1 SER 123 HB2 0.17 0.15 0.13 -0.04 3.95 4.36 1o96A1 SER 123 HB3 0.37 -0.09 0.14 -0.04 3.93 4.31 1o96A1 ASP 124 H -0.03 -0.15 -0.24 -0.55 8.40 7.44 1o96A1 ASP 124 HA -0.05 0.39 0.93 -0.75 4.63 5.15 1o96A1 ASP 124 HB2 -0.07 0.09 0.07 -0.04 2.71 2.76 1o96A1 ASP 124 HB3 -0.03 0.24 0.10 -0.04 2.70 2.97 1o96A1 GLN 125 H -0.17 -0.11 0.07 -0.55 8.47 7.72 1o96A1 GLN 125 HA -0.28 0.31 0.63 -0.75 4.36 4.27 1o96A1 GLN 125 HB2 -0.42 -0.10 0.13 -0.04 2.15 1.72 1o96A1 GLN 125 HB3 -1.37 -0.04 0.11 -0.04 2.02 0.67 1o96A1 GLN 125 HG2 -0.22 -0.01 0.01 -0.04 2.40 2.14 1o96A1 GLN 125 HG3 -0.36 0.06 0.03 -0.04 2.39 2.09 1o96A1 GLN 125 HE21 -0.09 0.07 -0.13 -0.04 6.97 6.79 1o96A1 GLN 125 HE22 -0.09 -0.06 -0.05 -0.04 7.69 7.45 1o96A1 ALA 126 H -0.16 0.06 -0.29 -0.55 8.40 7.46 1o96A1 ALA 126 HA -0.17 -0.07 0.39 -0.75 4.34 3.73 1o96A1 ALA 126 HB3 -0.09 0.06 0.04 -0.04 1.41 1.38 1o96A1 TYR 127 H -0.10 -0.15 -0.25 -0.55 8.29 7.23 1o96A1 TYR 127 HA -0.05 0.26 0.47 -0.75 4.56 4.49 1o96A1 TYR 127 HB2 -0.06 -0.22 0.16 -0.04 3.06 2.91 1o96A1 TYR 127 HB3 -0.04 -0.02 -0.02 -0.04 2.98 2.86 1o96A1 TYR 127 HD2 -0.03 0.05 0.05 -0.04 7.15 7.19 1o96A1 TYR 127 HE2 -0.01 0.09 0.04 -0.04 6.85 6.93 1o96A1 ALA 128 H -0.02 -0.17 -0.04 -0.55 8.40 7.62 1o96A1 ALA 128 HA -0.10 0.07 0.41 -0.75 4.34 3.96 1o96A1 ALA 128 HB3 -0.09 0.07 0.08 -0.04 1.41 1.42 1o96A1 SER 129 H 0.02 -0.24 -0.01 -0.55 8.46 7.69 1o96A1 SER 129 HA -0.04 0.32 0.91 -0.75 4.49 4.92 1o96A1 SER 129 HB2 -0.09 -0.15 -0.15 -0.04 3.95 3.52 1o96A1 SER 129 HB3 -0.07 0.09 -0.07 -0.04 3.93 3.84 1o96A1 THR 130 H 0.01 -0.06 0.11 -0.55 8.28 7.78 1o96A1 THR 130 HA -0.01 0.17 0.27 -0.75 4.39 4.06 1o96A1 THR 130 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1o96A1 THR 130 HG23 0.01 0.07 -0.08 -0.04 1.22 1.19 1o96A1 GLY 131 H -0.02 0.11 -0.28 -0.55 8.43 7.69 1o96A1 GLY 131 HA2 -0.00 0.13 -0.02 -0.51 4.01 3.61 1o96A1 GLY 131 HA3 0.00 0.08 0.18 -0.51 4.01 3.76 1o96A1 ILE 132 H -0.04 0.06 -0.16 -0.55 8.25 7.56 1o96A1 ILE 132 HA -0.15 0.12 0.38 -0.75 4.18 3.77 1o96A1 ILE 132 HB -0.07 0.03 0.01 -0.04 1.89 1.82 1o96A1 ILE 132 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.32 1o96A1 ILE 132 HG13 -0.00 0.07 -0.09 -0.04 1.21 1.15 1o96A1 ILE 132 HG23 -0.20 0.03 -0.15 -0.04 0.93 0.56 1o96A1 ILE 132 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.56 1o96A1 SER 133 H -0.05 0.30 -0.48 -0.55 8.46 7.69 1o96A1 SER 133 HA -0.10 0.08 0.43 -0.75 4.49 4.14 1o96A1 SER 133 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.83 1o96A1 SER 133 HB3 0.02 0.05 0.12 -0.04 3.93 4.08 1o96A1 VAL 134 H -0.02 0.51 -0.20 -0.55 8.24 7.99 1o96A1 VAL 134 HA 0.07 0.03 0.37 -0.75 4.13 3.85 1o96A1 VAL 134 HB -0.05 0.14 0.14 -0.04 2.12 2.31 1o96A1 VAL 134 HG13 -0.15 -0.00 -0.14 -0.04 0.97 0.64 1o96A1 VAL 134 HG23 -0.03 0.06 0.06 -0.04 0.95 1.00 1o96A1 ALA 135 H -0.09 0.27 -0.29 -0.55 8.40 7.75 1o96A1 ALA 135 HA -0.04 -0.00 0.09 -0.75 4.34 3.63 1o96A1 ALA 135 HB3 -0.18 0.06 0.00 -0.04 1.41 1.25 1o96A1 SER 136 H -0.13 0.30 -0.65 -0.55 8.46 7.44 1o96A1 SER 136 HA -0.08 0.10 0.57 -0.75 4.49 4.32 1o96A1 SER 136 HB2 -0.16 -0.05 0.04 -0.04 3.95 3.73 1o96A1 SER 136 HB3 -0.23 0.03 0.17 -0.04 3.93 3.85 1o96A1 TYR 137 H -0.14 0.35 0.07 -0.55 8.29 8.02 1o96A1 TYR 137 HA -0.05 -0.00 0.40 -0.75 4.56 4.15 1o96A1 TYR 137 HB2 -0.11 0.04 0.08 -0.04 3.06 3.03 1o96A1 TYR 137 HB3 -0.08 -0.00 -0.03 -0.04 2.98 2.83 1o96A1 TYR 137 HD2 -0.06 0.12 -0.04 -0.04 7.15 7.12 1o96A1 TYR 137 HE2 -0.05 -0.06 -0.02 -0.04 6.85 6.68 1o96A1 LEU 138 H -0.05 0.48 -0.31 -0.55 8.37 7.95 1o96A1 LEU 138 HA -0.12 0.04 0.36 -0.75 4.35 3.88 1o96A1 LEU 138 HB2 -0.38 0.05 -0.14 -0.04 1.64 1.12 1o96A1 LEU 138 HB3 -0.95 0.02 -0.26 -0.04 1.64 0.41 1o96A1 LEU 138 HG -0.39 -0.07 -0.08 -0.04 1.64 1.06 1o96A1 LEU 138 HD13 -1.66 -0.02 -0.23 -0.04 0.93 -1.02 1o96A1 LEU 138 HD23 -0.50 0.00 -0.11 -0.04 0.89 0.24 1o96A1 ASN 139 H 0.01 0.38 -0.46 -0.55 8.53 7.92 1o96A1 ASN 139 HA 0.12 0.01 0.36 -0.75 4.76 4.49 1o96A1 ASN 139 HB2 0.08 -0.01 -0.10 -0.04 2.88 2.80 1o96A1 ASN 139 HB3 0.16 0.20 0.18 -0.04 2.79 3.29 1o96A1 ASN 139 HD21 0.08 -0.09 0.04 -0.04 7.03 7.02 1o96A1 ASN 139 HD22 0.11 0.04 0.07 -0.04 7.74 7.92 1o96A1 TRP 140 H 0.27 0.35 0.00 -0.55 7.97 8.05 1o96A1 TRP 140 HA 0.05 0.27 0.88 -0.75 4.62 5.07 1o96A1 TRP 140 HB2 0.07 -0.14 -0.07 -0.04 3.23 3.04 1o96A1 TRP 140 HB3 0.07 0.04 -0.09 -0.04 3.23 3.21 1o96A1 TRP 140 HD1 0.04 0.24 -0.63 -0.04 7.22 6.83 1o96A1 TRP 140 HE1 0.02 0.02 -0.11 -0.04 10.20 10.09 1o96A1 TRP 140 HE3 0.04 -0.14 -0.56 -0.04 7.59 6.89 1o96A1 TRP 140 HZ2 0.01 0.07 -0.13 -0.04 7.44 7.35 1o96A1 TRP 140 HZ3 -0.01 -0.13 -0.37 -0.04 7.13 6.58 1o96A1 TRP 140 HH2 -0.01 0.09 -0.33 -0.04 7.19 6.90 1o96A1 PRO 141 HA 0.02 0.02 0.55 -0.51 4.44 4.52 1o96A1 PRO 141 HB2 0.01 0.01 0.05 -0.04 2.28 2.32 1o96A1 PRO 141 HB3 -0.02 -0.07 0.16 -0.04 2.02 2.05 1o96A1 PRO 141 HG2 -0.05 0.48 0.15 -0.04 2.03 2.56 1o96A1 PRO 141 HG3 -0.03 -0.06 0.05 -0.04 2.03 1.94 1o96A1 PRO 141 HD2 -0.05 0.25 0.25 -0.04 3.68 4.09 1o96A1 PRO 141 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 1o96A1 HIS 142 H -0.35 0.17 0.22 -0.55 8.41 7.91 1o96A1 HIS 142 HA 0.09 0.33 0.90 -0.75 4.63 5.20 1o96A1 HIS 142 HB2 0.05 -0.14 -0.02 -0.04 3.26 3.11 1o96A1 HIS 142 HB3 0.09 0.05 -0.12 -0.04 3.20 3.18 1o96A1 HIS 142 HD2 0.02 -0.09 -0.16 -0.04 6.97 6.69 1o96A1 HIS 142 HE1 0.03 0.05 -0.07 -0.04 7.75 7.72 1o96A1 ALA 143 H 0.16 0.44 0.24 -0.55 8.40 8.69 1o96A1 ALA 143 HA 0.06 0.09 0.50 -0.75 4.34 4.24 1o96A1 ALA 143 HB3 0.03 0.04 -0.08 -0.04 1.41 1.36 1o96A1 ALA 144 H 0.05 0.24 0.12 -0.55 8.40 8.26 1o96A1 ALA 144 HA 0.02 -0.02 1.01 -0.75 4.34 4.60 1o96A1 ALA 144 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1o96A1 VAL 145 H -0.00 0.14 0.19 -0.55 8.24 8.02 1o96A1 VAL 145 HA 0.02 -0.05 0.33 -0.75 4.13 3.67 1o96A1 VAL 145 HB 0.01 0.12 0.39 -0.04 2.12 2.60 1o96A1 VAL 145 HG13 0.03 -0.01 0.03 -0.04 0.97 0.97 1o96A1 VAL 145 HG23 -0.01 -0.04 -0.23 -0.04 0.95 0.64 1o96A1 VAL 146 H -0.00 0.35 0.20 -0.55 8.24 8.24 1o96A1 VAL 146 HA -0.01 0.24 0.45 -0.75 4.13 4.06 1o96A1 VAL 146 HB -0.06 -0.09 -0.01 -0.04 2.12 1.92 1o96A1 VAL 146 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 1o96A1 VAL 146 HG23 -0.02 0.02 -0.29 -0.04 0.95 0.63 1o96A1 ALA 147 H -0.01 0.62 0.40 -0.55 8.40 8.87 1o96A1 ALA 147 HA -0.03 0.08 0.79 -0.75 4.34 4.42 1o96A1 ALA 147 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 1o96A1 ASP 148 H -0.02 0.13 0.12 -0.55 8.40 8.08 1o96A1 ASP 148 HA -0.01 0.16 0.51 -0.75 4.63 4.54 1o96A1 ASP 148 HB2 -0.01 0.17 -0.15 -0.04 2.71 2.69 1o96A1 ASP 148 HB3 -0.00 -0.12 -0.05 -0.04 2.70 2.48 1o96A1 LEU 149 H 0.00 0.27 0.11 -0.55 8.37 8.20 1o96A1 LEU 149 HA 0.01 0.18 0.92 -0.75 4.35 4.71 1o96A1 LEU 149 HB2 -0.08 -0.06 -0.15 -0.04 1.64 1.32 1o96A1 LEU 149 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1o96A1 LEU 149 HG 0.13 -0.02 -0.39 -0.04 1.64 1.31 1o96A1 LEU 149 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.70 1o96A1 LEU 149 HD23 -0.06 0.00 -0.18 -0.04 0.89 0.61 1o96A1 GLN 150 H 0.07 0.37 0.09 -0.55 8.47 8.45 1o96A1 GLN 150 HA 0.07 0.24 1.04 -0.75 4.36 4.96 1o96A1 GLN 150 HB2 0.04 -0.11 0.28 -0.04 2.15 2.32 1o96A1 GLN 150 HB3 0.03 0.01 0.06 -0.04 2.02 2.09 1o96A1 GLN 150 HG2 0.03 -0.01 -0.32 -0.04 2.40 2.06 1o96A1 GLN 150 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.27 1o96A1 GLN 150 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 1o96A1 GLN 150 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 1o96A1 TYR 151 H 0.17 0.36 0.02 -0.55 8.29 8.29 1o96A1 TYR 151 HA 0.03 0.16 0.96 -0.75 4.56 4.96 1o96A1 TYR 151 HB2 0.05 -0.04 -0.33 -0.04 3.06 2.70 1o96A1 TYR 151 HB3 0.08 -0.01 -0.14 -0.04 2.98 2.86 1o96A1 TYR 151 HD2 0.06 0.02 -0.25 -0.04 7.15 6.94 1o96A1 TYR 151 HE2 0.02 0.08 -0.25 -0.04 6.85 6.66 1o96A1 LYS 152 H -0.67 0.20 0.12 -0.55 8.42 7.51 1o96A1 LYS 152 HA -0.25 0.25 0.75 -0.75 4.32 4.31 1o96A1 PRO 153 HA 0.13 -0.03 0.17 -0.51 4.44 4.20 1o96A1 PRO 153 HB2 -0.00 0.03 0.04 -0.04 2.28 2.30 1o96A1 PRO 153 HB3 0.08 0.05 -0.01 -0.04 2.02 2.10 1o96A1 PRO 153 HG2 0.02 0.10 0.01 -0.04 2.03 2.12 1o96A1 PRO 153 HG3 0.12 0.03 -0.03 -0.04 2.03 2.11 1o96A1 PRO 153 HD2 -0.07 0.09 0.12 -0.04 3.68 3.77 1o96A1 PRO 153 HD3 -0.03 0.20 0.14 -0.04 3.65 3.91 1o96A1 GLY 154 H 0.12 0.10 0.09 -0.55 8.43 8.20 1o96A1 GLY 154 HA2 0.01 0.01 0.44 -0.51 4.01 3.96 1o96A1 GLY 154 HA3 -0.03 0.13 0.89 -0.51 4.01 4.49 1o96A1 ASP 155 H -0.21 0.53 -0.17 -0.55 8.40 8.00 1o96A1 ASP 155 HA -0.07 -0.06 0.43 -0.75 4.63 4.18 1o96A1 ASP 155 HB2 -0.33 -0.04 0.11 -0.04 2.71 2.40 1o96A1 ASP 155 HB3 -0.06 0.03 0.17 -0.04 2.70 2.80 1o96A1 ASN 156 H -0.01 -0.03 0.22 -0.55 8.53 8.17 1o96A1 ASN 156 HA 0.04 0.43 0.95 -0.75 4.76 5.42 1o96A1 ASN 156 HB2 -0.02 -0.01 0.33 -0.04 2.88 3.15 1o96A1 ASN 156 HB3 -0.01 0.17 0.17 -0.04 2.79 3.07 1o96A1 ASN 156 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.94 1o96A1 ASN 156 HD22 -0.01 -0.00 -0.15 -0.04 7.74 7.54 1o96A1 LYS 157 H 0.02 0.08 0.20 -0.55 8.42 8.17 1o96A1 LYS 157 HA 0.03 0.28 0.62 -0.75 4.32 4.49 1o96A1 LYS 157 HB2 0.01 -0.07 0.04 -0.04 1.87 1.81 1o96A1 LYS 157 HB3 0.02 -0.05 0.04 -0.04 1.79 1.75 1o96A1 ALA 158 H 0.05 0.21 0.19 -0.55 8.40 8.31 1o96A1 ALA 158 HA 0.14 0.18 0.73 -0.75 4.34 4.64 1o96A1 ALA 158 HB3 0.16 0.01 -0.27 -0.04 1.41 1.27 1o96A1 VAL 159 H 0.07 0.40 0.23 -0.55 8.24 8.40 1o96A1 VAL 159 HA 0.03 0.30 1.29 -0.75 4.13 4.99 1o96A1 VAL 159 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 1o96A1 VAL 159 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1o96A1 VAL 159 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1o96A1 ILE 160 H 0.02 0.63 0.42 -0.55 8.25 8.76 1o96A1 ILE 160 HA 0.01 0.33 1.06 -0.75 4.18 4.83 1o96A1 ILE 160 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 1o96A1 ILE 160 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.31 1o96A1 ILE 160 HG13 0.01 0.18 0.08 -0.04 1.21 1.45 1o96A1 ILE 160 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.64 1o96A1 ILE 160 HD13 0.00 -0.02 -0.36 -0.04 0.88 0.46 1o96A1 ARG 161 H -0.00 0.30 0.27 -0.55 8.46 8.48 1o96A1 ARG 161 HA 0.00 0.27 0.69 -0.75 4.34 4.55 1o96A1 ARG 161 HB2 -0.00 -0.08 0.11 -0.04 1.90 1.88 1o96A1 ARG 161 HB3 -0.00 0.01 -0.12 -0.04 1.80 1.65 1o96A1 ARG 161 HG2 0.00 -0.03 -0.17 -0.04 1.67 1.43 1o96A1 ARG 161 HG3 0.00 0.03 -0.50 -0.04 1.67 1.16 1o96A1 ARG 161 HD2 0.00 0.01 -0.16 -0.04 3.22 3.03 1o96A1 ARG 161 HD3 -0.00 0.00 -0.13 -0.04 3.22 3.05 1o96A1 ARG 162 H 0.00 0.61 0.24 -0.55 8.46 8.76 1o96A1 ARG 162 HA -0.00 0.27 1.71 -0.75 4.34 5.56 1o96A1 ARG 162 HB2 0.00 0.05 0.01 -0.04 1.90 1.93 1o96A1 ARG 162 HB3 0.01 0.05 0.04 -0.04 1.80 1.85 1o96A1 ARG 162 HG2 0.00 0.04 0.12 -0.04 1.67 1.79 1o96A1 ARG 162 HG3 0.00 -0.06 0.06 -0.04 1.67 1.64 1o96A1 ARG 162 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 1o96A1 ARG 162 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1o96A1 GLU 163 H 0.00 0.47 0.33 -0.55 8.60 8.86 1o96A1 GLU 163 HA 0.00 0.18 0.63 -0.75 4.29 4.35 1o96A1 GLU 163 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 1o96A1 GLU 163 HB3 0.01 -0.07 0.16 -0.04 1.99 2.05 1o96A1 GLU 163 HG2 0.00 0.19 -0.08 -0.04 2.34 2.41 1o96A1 GLU 163 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.26 1o96A1 LEU 164 H 0.00 0.83 0.30 -0.55 8.37 8.95 1o96A1 LEU 164 HA 0.01 0.09 0.65 -0.75 4.35 4.34 1o96A1 LEU 164 HB2 0.00 0.04 -0.07 -0.04 1.64 1.57 1o96A1 LEU 164 HB3 0.00 -0.12 0.08 -0.04 1.64 1.56 1o96A1 LEU 164 HG 0.00 0.18 -0.05 -0.04 1.64 1.73 1o96A1 LEU 164 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.70 1o96A1 LEU 164 HD23 0.00 -0.00 -0.22 -0.04 0.89 0.62 1o96A1 GLU 165 H 0.00 0.10 0.14 -0.55 8.60 8.30 1o96A1 GLU 165 HA 0.01 0.04 0.38 -0.75 4.29 3.97 1o96A1 GLU 165 HB2 0.00 0.01 0.13 -0.04 2.09 2.20 1o96A1 GLU 165 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 1o96A1 GLU 165 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1o96A1 GLU 165 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1o96A1 GLY 166 H 0.01 0.13 0.16 -0.55 8.43 8.18 1o96A1 GLY 166 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 1o96A1 GLY 166 HA3 0.00 0.04 0.29 -0.51 4.01 3.84 1o96A1 GLY 167 H 0.00 0.37 -1.00 -0.55 8.43 7.26 1o96A1 GLY 167 HA2 0.00 -0.04 0.18 -0.51 4.01 3.65 1o96A1 GLY 167 HA3 0.00 0.27 0.86 -0.51 4.01 4.63 1o96A1 MET 168 H 0.00 0.14 -0.16 -0.55 8.47 7.91 1o96A1 MET 168 HA 0.00 0.03 0.20 -0.75 4.52 4.00 1o96A1 MET 168 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 1o96A1 MET 168 HB3 0.00 -0.03 -0.07 -0.04 2.03 1.89 1o96A1 MET 168 HG2 0.00 0.16 0.04 -0.04 2.63 2.78 1o96A1 MET 168 HG3 0.00 -0.03 0.10 -0.04 2.56 2.59 1o96A1 MET 168 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1o96A1 LEU 169 H 0.00 0.13 0.22 -0.55 8.37 8.18 1o96A1 LEU 169 HA 0.00 0.40 1.29 -0.75 4.35 5.28 1o96A1 LEU 169 HB2 -0.00 -0.06 -0.02 -0.04 1.64 1.51 1o96A1 LEU 169 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 1o96A1 LEU 169 HG -0.00 -0.02 -0.06 -0.04 1.64 1.51 1o96A1 LEU 169 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1o96A1 LEU 169 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 1o96A1 GLN 170 H 0.00 0.53 0.29 -0.55 8.47 8.74 1o96A1 GLN 170 HA 0.00 0.14 1.04 -0.75 4.36 4.79 1o96A1 GLN 170 HB2 0.00 0.01 -0.07 -0.04 2.15 2.06 1o96A1 GLN 170 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1o96A1 GLN 170 HG2 0.00 0.09 -0.47 -0.04 2.40 1.98 1o96A1 GLN 170 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 1o96A1 GLN 170 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1o96A1 GLN 170 HE22 -0.00 0.02 0.00 -0.04 7.69 7.68 1o96A1 GLU 171 H 0.00 0.12 0.16 -0.55 8.60 8.34 1o96A1 GLU 171 HA 0.00 0.26 0.83 -0.75 4.29 4.64 1o96A1 GLU 171 HB2 0.00 -0.03 -0.04 -0.04 2.09 1.98 1o96A1 GLU 171 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1o96A1 GLU 171 HG2 0.00 0.02 -0.05 -0.04 2.34 2.26 1o96A1 GLU 171 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1o96A1 VAL 172 H 0.01 0.44 0.26 -0.55 8.24 8.40 1o96A1 VAL 172 HA 0.00 0.12 0.81 -0.75 4.13 4.30 1o96A1 VAL 172 HB 0.00 -0.08 0.01 -0.04 2.12 2.02 1o96A1 VAL 172 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.81 1o96A1 VAL 172 HG23 0.00 0.04 -0.35 -0.04 0.95 0.60 1o96A1 GLU 173 H 0.00 0.18 0.19 -0.55 8.60 8.43 1o96A1 GLU 173 HA 0.02 0.27 1.14 -0.75 4.29 4.96 1o96A1 GLU 173 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1o96A1 GLU 173 HB3 0.00 -0.00 0.18 -0.04 1.99 2.13 1o96A1 GLU 173 HG2 0.01 0.04 -0.22 -0.04 2.34 2.12 1o96A1 GLU 173 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 1o96A1 ILE 174 H 0.02 0.59 0.37 -0.55 8.25 8.69 1o96A1 ILE 174 HA -0.01 0.11 0.80 -0.75 4.18 4.33 1o96A1 ILE 174 HB 0.00 -0.03 -0.26 -0.04 1.89 1.56 1o96A1 ILE 174 HG12 0.02 0.06 -0.31 -0.04 1.49 1.22 1o96A1 ILE 174 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 1o96A1 ILE 174 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 1o96A1 ILE 174 HD13 0.02 -0.02 -0.34 -0.04 0.88 0.50 1o96A1 ASN 175 H -0.01 0.08 0.17 -0.55 8.53 8.22 1o96A1 ASN 175 HA -0.01 0.11 0.82 -0.75 4.76 4.93 1o96A1 ASN 175 HB2 -0.04 -0.02 0.02 -0.04 2.88 2.80 1o96A1 ASN 175 HB3 -0.04 0.18 0.05 -0.04 2.79 2.93 1o96A1 ASN 175 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.95 1o96A1 ASN 175 HD22 -0.03 0.06 0.03 -0.04 7.74 7.76 1o96A1 CYS 176 H -0.03 0.57 0.15 -0.55 8.50 8.65 1o96A1 CYS 176 HA -0.14 0.04 -0.04 -0.75 4.58 3.69 1o96A1 CYS 176 HB2 0.05 0.13 -0.14 -0.04 2.97 2.96 1o96A1 CYS 176 HB3 -0.05 -0.03 -0.08 -0.04 2.97 2.77 1o96A1 PRO 177 HA -0.38 0.25 0.48 -0.51 4.44 4.28 1o96A1 ALA 178 H -0.14 0.18 0.23 -0.55 8.40 8.12 1o96A1 ALA 178 HA 0.15 0.22 0.50 -0.75 4.34 4.44 1o96A1 ALA 178 HB3 0.06 0.08 -0.09 -0.04 1.41 1.42 1o96A1 VAL 179 H 0.33 0.63 0.23 -0.55 8.24 8.88 1o96A1 VAL 179 HA 0.30 0.23 0.93 -0.75 4.13 4.83 1o96A1 VAL 179 HB 0.22 0.02 0.06 -0.04 2.12 2.38 1o96A1 VAL 179 HG13 0.10 -0.02 -0.35 -0.04 0.97 0.66 1o96A1 VAL 179 HG23 0.18 0.00 -0.17 -0.04 0.95 0.93 1o96A1 LEU 180 H 0.25 0.55 0.31 -0.55 8.37 8.93 1o96A1 LEU 180 HA 0.10 0.29 0.86 -0.75 4.35 4.84 1o96A1 LEU 180 HB2 -0.06 -0.09 -0.13 -0.04 1.64 1.32 1o96A1 LEU 180 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 1o96A1 LEU 180 HG 0.18 0.00 -0.48 -0.04 1.64 1.29 1o96A1 LEU 180 HD13 -0.11 -0.01 -0.23 -0.04 0.93 0.55 1o96A1 LEU 180 HD23 0.06 0.07 -0.29 -0.04 0.89 0.69 1o96A1 THR 181 H 0.04 0.49 0.24 -0.55 8.28 8.50 1o96A1 THR 181 HA 0.04 0.22 0.87 -0.75 4.39 4.76 1o96A1 THR 181 HB -0.01 0.09 -0.52 -0.04 4.32 3.84 1o96A1 THR 181 HG23 0.02 0.04 -0.15 -0.04 1.22 1.08 1o96A1 ILE 182 H 0.03 0.59 0.23 -0.55 8.25 8.55 1o96A1 ILE 182 HA -0.02 0.09 0.57 -0.75 4.18 4.07 1o96A1 ILE 182 HB 0.11 -0.10 0.08 -0.04 1.89 1.94 1o96A1 ILE 182 HG12 -0.07 0.02 0.10 -0.04 1.49 1.50 1o96A1 ILE 182 HG13 -0.18 0.06 -0.03 -0.04 1.21 1.02 1o96A1 ILE 182 HG23 0.04 0.06 -0.28 -0.04 0.93 0.70 1o96A1 ILE 182 HD13 -0.39 -0.02 -0.20 -0.04 0.88 0.22 1o96A1 GLN 183 H 0.01 0.67 0.21 -0.55 8.47 8.82 1o96A1 GLN 183 HA 0.35 -0.01 0.75 -0.75 4.36 4.69 1o96A1 GLN 183 HB2 0.09 -0.10 -0.13 -0.04 2.15 1.97 1o96A1 GLN 183 HB3 0.01 0.15 -0.23 -0.04 2.02 1.90 1o96A1 GLN 183 HG2 0.01 0.06 -0.07 -0.04 2.40 2.36 1o96A1 GLN 183 HG3 -0.05 0.37 -0.09 -0.04 2.39 2.59 1o96A1 GLN 183 HE21 0.16 -0.05 0.01 -0.04 6.97 7.04 1o96A1 GLN 183 HE22 0.06 0.11 -0.02 -0.04 7.69 7.81 1o96A1 LEU 184 H -0.01 0.06 0.18 -0.55 8.37 8.05 1o96A1 LEU 184 HA -1.48 -0.02 0.53 -0.75 4.35 2.62 1o96A1 LEU 184 HB2 -0.28 0.05 0.12 -0.04 1.64 1.49 1o96A1 LEU 184 HB3 -0.55 0.06 0.05 -0.04 1.64 1.16 1o96A1 LEU 184 HG -0.57 -0.10 0.17 -0.04 1.64 1.10 1o96A1 LEU 184 HD13 -0.32 0.02 0.03 -0.04 0.93 0.62 1o96A1 LEU 184 HD23 -1.61 -0.01 -0.00 -0.04 0.89 -0.78 1o96A1 GLY 185 H -1.70 0.10 0.27 -0.55 8.43 6.55 1o96A1 GLY 185 HA2 -0.20 0.06 0.35 -0.51 4.01 3.71 1o96A1 GLY 185 HA3 -0.22 0.16 0.40 -0.51 4.01 3.84 1o96A1 ILE 186 H -0.23 0.13 0.04 -0.55 8.25 7.65 1o96A1 ILE 186 HA -0.04 0.26 0.45 -0.75 4.18 4.09 1o96A1 ILE 186 HB -0.06 0.06 0.07 -0.04 1.89 1.91 1o96A1 ILE 186 HG12 -0.00 -0.04 -0.07 -0.04 1.49 1.34 1o96A1 ILE 186 HG13 -0.01 0.10 0.11 -0.04 1.21 1.37 1o96A1 ILE 186 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.80 1o96A1 ILE 186 HD13 -0.05 -0.08 -0.35 -0.04 0.88 0.35 1o96A1 ASN 187 H 0.05 0.04 -0.83 -0.55 8.53 7.24 1o96A1 ASN 187 HA 0.06 0.09 0.43 -0.75 4.76 4.59 1o96A1 ASN 187 HB2 0.06 0.01 -0.02 -0.04 2.88 2.89 1o96A1 ASN 187 HB3 0.06 0.39 -0.56 -0.04 2.79 2.65 1o96A1 ASN 187 HD21 0.11 0.08 -0.07 -0.04 7.03 7.11 1o96A1 ASN 187 HD22 0.07 0.07 -0.26 -0.04 7.74 7.59 1o96A1 LYS 188 H 0.05 0.22 0.03 -0.55 8.42 8.16 1o96A1 LYS 188 HA 0.09 0.25 1.16 -0.75 4.32 5.06 1o96A1 LYS 188 HB2 0.03 0.00 0.15 -0.04 1.87 2.00 1o96A1 LYS 188 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 1o96A1 LYS 188 HG2 0.05 -0.09 -0.18 -0.04 1.46 1.20 1o96A1 LYS 188 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 1o96A1 LYS 188 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 1o96A1 LYS 188 HD3 0.06 0.01 -0.08 -0.04 1.68 1.62 1o96A1 LYS 188 HE2 0.03 0.00 -0.02 -0.04 2.99 2.95 1o96A1 LYS 188 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1o96A1 PRO 189 HA -0.11 0.02 0.37 -0.51 4.44 4.21 1o96A1 PRO 189 HB2 -0.40 0.05 -0.09 -0.04 2.28 1.80 1o96A1 PRO 189 HB3 -0.28 0.07 -0.02 -0.04 2.02 1.75 1o96A1 PRO 189 HG2 -0.97 -0.05 -0.06 -0.04 2.03 0.90 1o96A1 PRO 189 HG3 -0.43 -0.00 -0.18 -0.04 2.03 1.37 1o96A1 PRO 189 HD2 -0.23 0.07 0.17 -0.04 3.68 3.64 1o96A1 PRO 189 HD3 0.00 0.39 0.07 -0.04 3.65 4.07 1o96A1 ARG 190 H -0.12 0.08 0.16 -0.55 8.46 8.03 1o96A1 ARG 190 HA -0.07 0.09 0.50 -0.75 4.34 4.10 1o96A1 ARG 190 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 1o96A1 ARG 190 HB3 -0.03 0.01 0.12 -0.04 1.80 1.86 1o96A1 ARG 190 HG2 -0.10 -0.12 0.07 -0.04 1.67 1.49 1o96A1 ARG 190 HG3 -0.08 -0.03 -0.41 -0.04 1.67 1.11 1o96A1 ARG 190 HD2 -0.03 0.27 0.03 -0.04 3.22 3.45 1o96A1 ARG 190 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1o96A1 TYR 191 H 0.12 0.15 0.18 -0.55 8.29 8.19 1o96A1 TYR 191 HA -0.03 0.13 0.81 -0.75 4.56 4.72 1o96A1 TYR 191 HB2 -0.02 -0.03 0.10 -0.04 3.06 3.07 1o96A1 TYR 191 HB3 -0.02 0.05 0.06 -0.04 2.98 3.03 1o96A1 TYR 191 HD2 -0.03 -0.02 0.02 -0.04 7.15 7.08 1o96A1 TYR 191 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1o96A1 ALA 192 H 0.07 0.08 0.10 -0.55 8.40 8.10 1o96A1 ALA 192 HA 0.02 0.15 0.50 -0.75 4.34 4.25 1o96A1 ALA 192 HB3 0.02 0.01 -0.02 -0.04 1.41 1.37 1o96A1 SER 193 H 0.02 0.14 0.24 -0.55 8.46 8.32 1o96A1 SER 193 HA 0.03 0.21 0.75 -0.75 4.49 4.73 1o96A1 SER 193 HB2 0.01 -0.08 0.17 -0.04 3.95 4.01 1o96A1 SER 193 HB3 0.02 0.16 0.14 -0.04 3.93 4.21 1o96A1 LEU 194 H 0.01 0.20 0.16 -0.55 8.37 8.20 1o96A1 LEU 194 HA 0.01 0.12 0.37 -0.75 4.35 4.09 1o96A1 LEU 194 HB2 0.00 -0.01 0.12 -0.04 1.64 1.71 1o96A1 LEU 194 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1o96A1 LEU 194 HG 0.00 -0.01 0.07 -0.04 1.64 1.66 1o96A1 LEU 194 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1o96A1 LEU 194 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1o96A1 ARG 195 H 0.01 0.05 -0.18 -0.55 8.46 7.78 1o96A1 ARG 195 HA 0.00 0.15 0.63 -0.75 4.34 4.37 1o96A1 ARG 195 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 1o96A1 ARG 195 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1o96A1 ARG 195 HG2 0.00 0.06 -0.21 -0.04 1.67 1.48 1o96A1 ARG 195 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1o96A1 ARG 195 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1o96A1 ARG 195 HD3 0.00 0.05 -0.02 -0.04 3.22 3.21 1o96A1 GLY 196 H 0.01 -0.00 -0.13 -0.55 8.43 7.76 1o96A1 GLY 196 HA2 0.00 0.11 0.53 -0.51 4.01 4.14 1o96A1 GLY 196 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 1o96A1 ILE 197 H 0.01 0.63 -0.11 -0.55 8.25 8.23 1o96A1 ILE 197 HA 0.00 0.01 0.07 -0.75 4.18 3.51 1o96A1 ILE 197 HB 0.01 0.06 0.08 -0.04 1.89 2.00 1o96A1 ILE 197 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1o96A1 ILE 197 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 1o96A1 ILE 197 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1o96A1 ILE 197 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 1o96A1 LYS 198 H 0.00 0.15 -0.96 -0.55 8.42 7.07 1o96A1 LYS 198 HA 0.00 0.03 0.07 -0.75 4.32 3.67 1o96A1 LYS 198 HB2 0.00 0.11 0.13 -0.04 1.87 2.07 1o96A1 LYS 198 HB3 0.00 0.05 0.14 -0.04 1.79 1.95 1o96A1 LYS 198 HG2 0.00 0.01 -0.23 -0.04 1.46 1.20 1o96A1 LYS 198 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.39 1o96A1 LYS 198 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1o96A1 LYS 198 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1o96A1 LYS 198 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1o96A1 LYS 198 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1o96A1 GLN 199 H 0.00 0.65 0.19 -0.55 8.47 8.76 1o96A1 GLN 199 HA 0.00 0.04 0.63 -0.75 4.36 4.28 1o96A1 GLN 199 HB2 0.00 0.08 0.10 -0.04 2.15 2.30 1o96A1 GLN 199 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1o96A1 GLN 199 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 1o96A1 GLN 199 HG3 0.00 0.16 0.20 -0.04 2.39 2.70 1o96A1 GLN 199 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1o96A1 GLN 199 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 1o96A1 ALA 200 H 0.00 0.58 -0.32 -0.55 8.40 8.12 1o96A1 ALA 200 HA -0.00 0.04 0.24 -0.75 4.34 3.86 1o96A1 ALA 200 HB3 -0.00 0.05 -0.12 -0.04 1.41 1.30 1o96A1 ALA 201 H -0.00 0.24 -0.76 -0.55 8.40 7.34 1o96A1 ALA 201 HA -0.00 0.04 0.46 -0.75 4.34 4.09 1o96A1 ALA 201 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1o96A1 THR 202 H -0.00 0.36 -0.38 -0.55 8.28 7.72 1o96A1 THR 202 HA -0.00 0.11 0.83 -0.75 4.39 4.58 1o96A1 THR 202 HB 0.00 -0.07 0.11 -0.04 4.32 4.31 1o96A1 THR 202 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1o96A1 LYS 203 H -0.00 0.12 -0.15 -0.55 8.42 7.83 1o96A1 LYS 203 HA -0.00 0.06 0.49 -0.75 4.32 4.12 1o96A1 LYS 203 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1o96A1 LYS 203 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 1o96A1 LYS 203 HG2 -0.00 0.07 0.08 -0.04 1.46 1.57 1o96A1 LYS 203 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1o96A1 LYS 203 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1o96A1 LYS 203 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 1o96A1 LYS 203 HE2 0.00 0.10 0.01 -0.04 2.99 3.05 1o96A1 LYS 203 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1o96A1 PRO 204 HA -0.00 0.13 0.77 -0.51 4.44 4.83 1o96A1 PRO 204 HB2 0.00 -0.03 -0.07 -0.04 2.28 2.14 1o96A1 PRO 204 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1o96A1 PRO 204 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 1o96A1 PRO 204 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 1o96A1 PRO 204 HD2 -0.00 0.09 0.27 -0.04 3.68 4.00 1o96A1 PRO 204 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 1o96A1 ILE 205 H -0.00 0.17 0.03 -0.55 8.25 7.89 1o96A1 ILE 205 HA -0.00 0.15 0.65 -0.75 4.18 4.22 1o96A1 ILE 205 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1o96A1 ILE 205 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.58 1o96A1 GLU 206 H -0.00 0.72 0.23 -0.55 8.60 9.00 1o96A1 GLU 206 HA 0.00 0.06 0.45 -0.75 4.29 4.05 1o96A1 GLU 206 HB2 0.00 -0.04 0.19 -0.04 2.09 2.21 1o96A1 GLU 206 HB3 0.00 0.03 -0.06 -0.04 1.99 1.93 1o96A1 GLU 206 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1o96A1 GLU 206 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 1o96A1 GLU 207 H 0.01 0.16 0.24 -0.55 8.60 8.46 1o96A1 GLU 207 HA 0.03 0.11 0.41 -0.75 4.29 4.08 1o96A1 GLU 207 HB2 0.02 -0.00 0.17 -0.04 2.09 2.24 1o96A1 GLU 207 HB3 0.03 -0.04 -0.09 -0.04 1.99 1.85 1o96A1 GLU 207 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1o96A1 GLU 207 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1o96A1 VAL 208 H 0.04 0.64 0.43 -0.55 8.24 8.81 1o96A1 VAL 208 HA 0.01 0.12 0.88 -0.75 4.13 4.39 1o96A1 VAL 208 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1o96A1 VAL 208 HG13 0.00 -0.03 -0.26 -0.04 0.97 0.64 1o96A1 VAL 208 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1o96A1 SER 209 H 0.00 0.12 0.15 -0.55 8.46 8.19 1o96A1 SER 209 HA 0.00 0.36 0.79 -0.75 4.49 4.89 1o96A1 SER 209 HB2 -0.03 -0.03 0.23 -0.04 3.95 4.08 1o96A1 SER 209 HB3 -0.00 0.11 0.11 -0.04 3.93 4.11 1o96A1 LEU 210 H -0.07 0.14 0.13 -0.55 8.37 8.02 1o96A1 LEU 210 HA -0.05 0.17 0.25 -0.75 4.35 3.96 1o96A1 LEU 210 HB2 -0.09 -0.02 -0.08 -0.04 1.64 1.41 1o96A1 LEU 210 HB3 -0.08 0.03 -0.24 -0.04 1.64 1.31 1o96A1 LEU 210 HG -0.14 -0.07 -0.14 -0.04 1.64 1.25 1o96A1 LEU 210 HD13 -0.18 -0.01 -0.25 -0.04 0.93 0.45 1o96A1 LEU 210 HD23 -0.10 0.03 -0.22 -0.04 0.89 0.55 1o96A1 ALA 211 H -0.04 -0.01 -0.09 -0.55 8.40 7.71 1o96A1 ALA 211 HA -0.04 0.22 0.45 -0.75 4.34 4.22 1o96A1 ALA 211 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1o96A1 ASP 212 H -0.02 -0.03 -0.34 -0.55 8.40 7.46 1o96A1 ASP 212 HA -0.01 0.09 0.34 -0.75 4.63 4.29 1o96A1 ASP 212 HB2 -0.01 0.11 -0.04 -0.04 2.71 2.73 1o96A1 ASP 212 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 1o96A1 ILE 213 H -0.03 0.13 -0.55 -0.55 8.25 7.26 1o96A1 ILE 213 HA -0.02 0.27 0.77 -0.75 4.18 4.44 1o96A1 ILE 213 HB -0.04 -0.01 0.03 -0.04 1.89 1.82 1o96A1 ILE 213 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.43 1o96A1 ILE 213 HG13 -0.05 0.02 -0.07 -0.04 1.21 1.07 1o96A1 ILE 213 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 1o96A1 ILE 213 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1o96A1 GLY 214 H -0.03 0.21 -0.05 -0.55 8.43 8.02 1o96A1 GLY 214 HA2 -0.03 -0.00 0.26 -0.51 4.01 3.73 1o96A1 GLY 214 HA3 -0.03 0.17 0.48 -0.51 4.01 4.12 1o96A1 LEU 215 H -0.04 0.58 0.14 -0.55 8.37 8.49 1o96A1 LEU 215 HA -0.05 0.23 0.83 -0.75 4.35 4.61 1o96A1 LEU 215 HB2 -0.06 -0.02 -0.04 -0.04 1.64 1.48 1o96A1 LEU 215 HB3 -0.07 -0.08 -0.12 -0.04 1.64 1.33 1o96A1 LEU 215 HG -0.06 0.14 -0.43 -0.04 1.64 1.25 1o96A1 LEU 215 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.63 1o96A1 LEU 215 HD23 -0.07 0.04 -0.11 -0.04 0.89 0.71 1o96A1 SER 216 H -0.06 0.16 0.10 -0.55 8.46 8.12 1o96A1 SER 216 HA -0.06 0.19 0.86 -0.75 4.49 4.73 1o96A1 SER 216 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.96 1o96A1 SER 216 HB3 -0.04 0.16 -0.20 -0.04 3.93 3.80 1o96A1 ALA 217 H -0.07 0.19 0.12 -0.55 8.40 8.10 1o96A1 ASN 218 H -0.05 -0.02 -0.52 -0.55 8.53 7.39 1o96A1 ASN 218 HA -0.04 0.13 0.21 -0.75 4.76 4.31 1o96A1 ASN 218 HB2 -0.03 -0.03 -0.05 -0.04 2.88 2.73 1o96A1 ASN 218 HB3 -0.03 0.08 0.03 -0.04 2.79 2.83 1o96A1 ASN 218 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.98 1o96A1 ASN 218 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.64 1o96A1 ASP 219 H -0.06 0.38 -0.20 -0.55 8.40 7.97 1o96A1 ASP 219 HA -0.04 0.24 0.90 -0.75 4.63 4.97 1o96A1 ASP 219 HB2 -0.07 -0.03 0.00 -0.04 2.71 2.58 1o96A1 ASP 219 HB3 -0.07 0.03 0.08 -0.04 2.70 2.70 1o96A1 VAL 220 H -0.06 0.41 -0.16 -0.55 8.24 7.87 1o96A1 VAL 220 HA -0.06 0.25 1.08 -0.75 4.13 4.65 1o96A1 VAL 220 HB -0.09 -0.11 -0.06 -0.04 2.12 1.82 1o96A1 VAL 220 HG13 -0.09 -0.01 -0.31 -0.04 0.97 0.52 1o96A1 VAL 220 HG23 -0.14 0.03 -0.42 -0.04 0.95 0.38 1o96A1 GLY 221 H -0.04 -0.01 0.02 -0.55 8.43 7.85 1o96A1 GLY 221 HA2 -0.02 0.04 -0.02 -0.51 4.01 3.50 1o96A1 GLY 221 HA3 -0.04 0.38 0.55 -0.51 4.01 4.39 1o96A1 ALA 222 H 0.01 0.38 0.02 -0.55 8.40 8.27 1o96A1 ALA 222 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1o96A1 ALA 222 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 1o96A1 ALA 223 H -0.01 0.13 -0.47 -0.55 8.40 7.50 1o96A1 ALA 223 HA -0.00 0.08 0.54 -0.75 4.34 4.20 1o96A1 ALA 223 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 1o96A1 GLN 224 H -0.01 0.47 -0.28 -0.55 8.47 8.10 1o96A1 GLN 224 HA -0.01 0.21 0.73 -0.75 4.36 4.54 1o96A1 GLN 224 HB2 -0.02 -0.09 -0.23 -0.04 2.15 1.77 1o96A1 GLN 224 HB3 -0.02 0.01 0.03 -0.04 2.02 2.01 1o96A1 GLN 224 HG2 -0.02 -0.12 -0.37 -0.04 2.40 1.86 1o96A1 GLN 224 HG3 -0.03 -0.08 -0.56 -0.04 2.39 1.68 1o96A1 GLN 224 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.80 1o96A1 GLN 224 HE22 -0.02 -0.11 -0.25 -0.04 7.69 7.26 1o96A1 SER 225 H -0.01 0.20 -0.28 -0.55 8.46 7.83 1o96A1 SER 225 HA -0.02 -0.06 0.67 -0.75 4.49 4.33 1o96A1 SER 225 HB2 -0.00 0.38 0.18 -0.04 3.95 4.47 1o96A1 SER 225 HB3 -0.02 -0.17 0.23 -0.04 3.93 3.92 1o96A1 MET 226 H -0.04 -0.05 0.10 -0.55 8.47 7.94 1o96A1 MET 226 HA -0.02 0.30 0.72 -0.75 4.52 4.77 1o96A1 MET 226 HB2 -0.05 -0.08 0.05 -0.04 2.15 2.03 1o96A1 MET 226 HB3 -0.03 0.07 0.17 -0.04 2.03 2.20 1o96A1 MET 226 HG2 -0.03 -0.19 -0.01 -0.04 2.63 2.35 1o96A1 MET 226 HG3 -0.03 0.00 -0.01 -0.04 2.56 2.48 1o96A1 MET 226 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.02 1o96A1 SER 227 H -0.01 0.46 -0.20 -0.55 8.46 8.17 1o96A1 SER 227 HA -0.00 0.14 0.53 -0.75 4.49 4.40 1o96A1 ARG 228 H 0.01 0.25 0.11 -0.55 8.46 8.28 1o96A1 ARG 228 HA 0.02 0.15 0.75 -0.75 4.34 4.51 1o96A1 ARG 228 HB2 0.01 0.09 0.05 -0.04 1.90 2.01 1o96A1 ARG 228 HB3 0.01 -0.04 0.04 -0.04 1.80 1.78 1o96A1 ARG 228 HG2 0.02 0.23 -0.34 -0.04 1.67 1.54 1o96A1 ARG 228 HG3 0.02 -0.05 0.06 -0.04 1.67 1.65 1o96A1 ARG 228 HD2 0.02 0.02 0.00 -0.04 3.22 3.21 1o96A1 ARG 228 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1o96A1 VAL 229 H 0.03 0.13 0.07 -0.55 8.24 7.92 1o96A1 VAL 229 HA 0.04 0.05 0.66 -0.75 4.13 4.12 1o96A1 VAL 229 HB 0.04 0.03 0.09 -0.04 2.12 2.24 1o96A1 VAL 229 HG13 0.04 0.04 -0.26 -0.04 0.97 0.74 1o96A1 VAL 229 HG23 0.05 -0.00 0.00 -0.04 0.95 0.96 1o96A1 ARG 230 H 0.04 0.06 0.20 -0.55 8.46 8.21 1o96A1 ARG 230 HA 0.03 0.21 0.90 -0.75 4.34 4.73 1o96A1 ARG 230 HB2 0.04 -0.05 0.18 -0.04 1.90 2.04 1o96A1 ARG 230 HB3 0.04 0.02 -0.04 -0.04 1.80 1.78 1o96A1 ARG 230 HG2 0.03 0.01 0.03 -0.04 1.67 1.69 1o96A1 ARG 230 HG3 0.03 0.04 -0.10 -0.04 1.67 1.59 1o96A1 ARG 230 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1o96A1 ARG 230 HD3 0.04 -0.01 0.03 -0.04 3.22 3.23 1o96A1 ARG 231 H 0.06 0.05 0.15 -0.55 8.46 8.17 1o96A1 ARG 231 HA 0.06 0.02 0.06 -0.75 4.34 3.72 1o96A1 ARG 231 HB2 0.08 0.05 0.03 -0.04 1.90 2.03 1o96A1 ARG 231 HB3 0.06 0.29 -0.16 -0.04 1.80 1.95 1o96A1 ARG 231 HG2 0.09 -0.08 -0.20 -0.04 1.67 1.44 1o96A1 ARG 231 HG3 0.17 -0.02 -0.30 -0.04 1.67 1.48 1o96A1 ARG 231 HD2 0.14 0.08 -0.19 -0.04 3.22 3.21 1o96A1 ARG 231 HD3 0.06 0.02 -0.09 -0.04 3.22 3.16 1o96A1 MET 232 H 0.07 0.47 0.11 -0.55 8.47 8.57 1o96A1 MET 232 HA 0.00 0.20 0.99 -0.75 4.52 4.96 1o96A1 MET 232 HB2 0.04 -0.01 -0.18 -0.04 2.15 1.95 1o96A1 MET 232 HB3 -0.04 -0.03 0.04 -0.04 2.03 1.96 1o96A1 MET 232 HG2 -0.00 0.02 -0.15 -0.04 2.63 2.46 1o96A1 MET 232 HG3 0.03 0.02 -0.28 -0.04 2.56 2.29 1o96A1 MET 232 HE3 0.01 0.06 0.03 -0.04 2.10 2.16 1o96A1 TYR 233 H -0.17 0.29 0.14 -0.55 8.29 8.00 1o96A1 TYR 233 HA 0.04 0.06 0.59 -0.75 4.56 4.49 1o96A1 TYR 233 HB2 0.02 0.01 0.02 -0.04 3.06 3.06 1o96A1 TYR 233 HB3 0.02 0.13 -0.37 -0.04 2.98 2.72 1o96A1 TYR 233 HD2 0.02 0.12 -0.43 -0.04 7.15 6.81 1o96A1 TYR 233 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 1o96A1 ILE 234 H 0.17 0.13 0.10 -0.55 8.25 8.09 1o96A1 ILE 234 HA 0.06 0.16 0.68 -0.75 4.18 4.31 1o96A1 ILE 234 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 1o96A1 ILE 234 HG12 -0.13 0.03 -0.05 -0.04 1.49 1.31 1o96A1 ILE 234 HG13 0.19 -0.05 -0.13 -0.04 1.21 1.18 1o96A1 ILE 234 HG23 0.04 0.05 -0.09 -0.04 0.93 0.89 1o96A1 ILE 234 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 1o96A1 PRO 235 HA 0.27 0.02 0.30 -0.51 4.44 4.52 1o96A1 PRO 235 HB2 0.07 0.11 -0.04 -0.04 2.28 2.38 1o96A1 PRO 235 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1o96A1 PRO 235 HG2 0.03 0.02 0.01 -0.04 2.03 2.04 1o96A1 PRO 235 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 1o96A1 PRO 235 HD2 0.05 0.04 0.17 -0.04 3.68 3.89 1o96A1 PRO 235 HD3 -0.04 0.15 0.26 -0.04 3.65 3.99 1o96A1 GLU 236 H 0.11 0.10 0.18 -0.55 8.60 8.44 1o96A1 GLU 236 HA 0.03 0.05 0.60 -0.75 4.29 4.22 1o96A1 GLU 236 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 1o96A1 GLU 236 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 1o96A1 GLU 236 HG2 0.04 0.04 0.09 -0.04 2.34 2.47 1o96A1 GLU 236 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 1o96A1 LYS 237 H 0.01 0.15 0.10 -0.55 8.42 8.13 1o96A1 GLY 238 H 0.01 0.21 -0.14 -0.55 8.43 7.97 1o96A1 GLY 238 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 1o96A1 GLY 238 HA3 0.01 0.19 0.48 -0.51 4.01 4.18 1o96A1 ARG 239 H 0.01 0.17 -0.02 -0.55 8.46 8.06 1o96A1 ARG 239 HA 0.00 0.16 0.66 -0.75 4.34 4.41 1o96A1 ARG 239 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 1o96A1 ARG 239 HB3 0.01 -0.05 0.09 -0.04 1.80 1.80 1o96A1 ARG 239 HG2 0.00 -0.02 0.33 -0.04 1.67 1.95 1o96A1 ARG 239 HG3 0.00 0.02 0.18 -0.04 1.67 1.83 1o96A1 ARG 239 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 1o96A1 ARG 239 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1o96A1 ALA 240 H 0.00 0.30 -0.01 -0.55 8.40 8.14 1o96A1 ALA 240 HA 0.00 0.20 0.91 -0.75 4.34 4.70 1o96A1 ALA 240 HB3 0.00 0.00 -0.07 -0.04 1.41 1.30 1o96A1 THR 241 H -0.00 0.17 0.12 -0.55 8.28 8.02 1o96A1 THR 241 HA -0.00 0.17 0.73 -0.75 4.39 4.54 1o96A1 THR 241 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 1o96A1 THR 241 HG23 0.00 0.04 -0.04 -0.04 1.22 1.17 1o96A1 MET 242 H -0.00 0.17 0.17 -0.55 8.47 8.26 1o96A1 MET 242 HA -0.00 0.14 0.93 -0.75 4.52 4.83 1o96A1 MET 242 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1o96A1 MET 242 HB3 -0.00 0.03 -0.04 -0.04 2.03 1.97 1o96A1 MET 242 HG2 -0.00 0.04 0.02 -0.04 2.63 2.64 1o96A1 MET 242 HG3 -0.00 0.00 -0.01 -0.04 2.56 2.51 1o96A1 MET 242 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1o96A1 ILE 243 H -0.00 0.18 0.15 -0.55 8.25 8.03 1o96A1 ILE 243 HA -0.00 0.16 0.90 -0.75 4.18 4.48 1o96A1 ILE 243 HB -0.00 -0.04 0.15 -0.04 1.89 1.95 1o96A1 ILE 243 HG12 -0.00 0.07 -0.17 -0.04 1.49 1.35 1o96A1 ILE 243 HG13 -0.00 -0.02 -0.40 -0.04 1.21 0.74 1o96A1 ILE 243 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 1o96A1 ILE 243 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.81 1o96A1 GLU 244 H -0.00 0.23 0.06 -0.55 8.60 8.34 1o96A1 GLU 244 HA -0.00 0.18 0.84 -0.75 4.29 4.55 1o96A1 GLU 244 HB2 -0.00 0.01 -0.03 -0.04 2.09 2.03 1o96A1 GLU 244 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 1o96A1 GLU 244 HG2 -0.00 0.02 -0.35 -0.04 2.34 1.97 1o96A1 GLU 244 HG3 -0.00 0.05 -0.10 -0.04 2.34 2.25 1o96A1 GLY 245 H -0.00 0.30 0.17 -0.55 8.43 8.36 1o96A1 GLY 245 HA2 -0.00 0.06 0.28 -0.51 4.01 3.85 1o96A1 GLY 245 HA3 -0.00 0.12 0.80 -0.51 4.01 4.41 1o96A1 THR 246 H -0.00 0.10 0.14 -0.55 8.28 7.97 1o96A1 THR 246 HA -0.00 0.29 0.59 -0.75 4.39 4.52 1o96A1 THR 246 HB -0.00 -0.52 0.11 -0.04 4.32 3.87 1o96A1 THR 246 HG23 -0.00 0.04 0.11 -0.04 1.22 1.33 1o96A1 ILE 247 H -0.00 0.24 0.16 -0.55 8.25 8.10 1o96A1 ILE 247 HA -0.00 0.08 0.65 -0.75 4.18 4.15 1o96A1 ILE 247 HB -0.00 0.03 0.09 -0.04 1.89 1.97 1o96A1 ILE 247 HG12 -0.00 -0.05 0.20 -0.04 1.49 1.60 1o96A1 ILE 247 HG13 -0.00 0.09 0.09 -0.04 1.21 1.35 1o96A1 ILE 247 HG23 -0.00 0.03 0.02 -0.04 0.93 0.94 1o96A1 ILE 247 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 1o96A1 SER 248 H -0.00 0.08 -0.18 -0.55 8.46 7.81 1o96A1 SER 248 HA 0.00 0.12 -0.18 -0.75 4.49 3.68 1o96A1 GLU 249 H 0.00 -0.06 -0.46 -0.55 8.60 7.53 1o96A1 GLU 249 HA 0.00 0.14 0.33 -0.75 4.29 4.00 1o96A1 GLU 249 HB2 0.00 0.11 -0.11 -0.04 2.09 2.05 1o96A1 GLU 249 HB3 0.00 0.09 0.01 -0.04 1.99 2.05 1o96A1 GLU 249 HG2 0.00 -0.06 0.12 -0.04 2.34 2.37 1o96A1 GLU 249 HG3 -0.00 -0.23 0.24 -0.04 2.34 2.30 1o96A1 GLN 250 H -0.00 0.35 -0.06 -0.55 8.47 8.22 1o96A1 GLN 250 HA -0.00 0.03 0.46 -0.75 4.36 4.10 1o96A1 GLN 250 HB2 -0.00 0.05 0.07 -0.04 2.15 2.23 1o96A1 GLN 250 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.95 1o96A1 GLN 250 HG2 -0.00 0.05 -0.10 -0.04 2.40 2.31 1o96A1 GLN 250 HG3 -0.00 -0.10 -0.29 -0.04 2.39 1.95 1o96A1 GLN 250 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.90 1o96A1 GLN 250 HE22 -0.00 0.27 0.02 -0.04 7.69 7.94 1o96A1 ALA 251 H -0.00 0.62 -0.15 -0.55 8.40 8.32 1o96A1 ALA 251 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 1o96A1 ALA 251 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1o96A1 ALA 252 H 0.00 0.26 0.01 -0.55 8.40 8.13 1o96A1 ALA 252 HA 0.00 -0.02 0.48 -0.75 4.34 4.05 1o96A1 ALA 252 HB3 0.00 -0.00 0.16 -0.04 1.41 1.53 1o96A1 LYS 253 H 0.00 0.88 -0.10 -0.55 8.42 8.65 1o96A1 LYS 253 HA 0.00 -0.02 0.45 -0.75 4.32 4.00 1o96A1 LYS 253 HB2 0.00 0.19 0.25 -0.04 1.87 2.27 1o96A1 LYS 253 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1o96A1 LYS 253 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 1o96A1 LYS 253 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1o96A1 LYS 253 HD2 0.00 0.00 -0.11 -0.04 1.69 1.55 1o96A1 LYS 253 HD3 0.01 -0.06 0.11 -0.04 1.68 1.68 1o96A1 LYS 253 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1o96A1 LYS 253 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1o96A1 ILE 254 H -0.00 0.53 0.00 -0.55 8.25 8.23 1o96A1 ILE 254 HA -0.00 0.01 0.46 -0.75 4.18 3.89 1o96A1 ILE 254 HB -0.00 0.07 0.20 -0.04 1.89 2.12 1o96A1 ILE 254 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.46 1o96A1 ILE 254 HG13 -0.01 -0.02 0.06 -0.04 1.21 1.21 1o96A1 ILE 254 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1o96A1 ILE 254 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1o96A1 ILE 255 H 0.00 0.56 -0.14 -0.55 8.25 8.13 1o96A1 ILE 255 HA 0.01 -0.03 0.32 -0.75 4.18 3.73 1o96A1 GLN 256 H 0.01 0.31 -0.43 -0.55 8.47 7.81 1o96A1 GLN 256 HA 0.02 0.02 0.42 -0.75 4.36 4.07 1o96A1 GLN 256 HB2 0.01 0.08 0.22 -0.04 2.15 2.42 1o96A1 GLN 256 HB3 0.02 -0.06 0.00 -0.04 2.02 1.94 1o96A1 GLN 256 HG2 0.01 -0.03 0.03 -0.04 2.40 2.38 1o96A1 GLN 256 HG3 0.01 0.09 0.05 -0.04 2.39 2.50 1o96A1 GLN 256 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1o96A1 GLN 256 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 1o96A1 ILE 257 H 0.01 0.68 0.14 -0.55 8.25 8.53 1o96A1 ILE 257 HA 0.03 -0.02 0.41 -0.75 4.18 3.86 1o96A1 ILE 257 HB -0.00 0.09 0.14 -0.04 1.89 2.08 1o96A1 ILE 257 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 1o96A1 ILE 257 HG13 0.01 0.01 0.12 -0.04 1.21 1.31 1o96A1 ILE 257 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1o96A1 ILE 257 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.76 1o96A1 ILE 258 H 0.02 0.78 -0.07 -0.55 8.25 8.43 1o96A1 ILE 258 HA 0.01 -0.01 0.38 -0.75 4.18 3.80 1o96A1 ILE 258 HB 0.03 0.04 0.10 -0.04 1.89 2.01 1o96A1 ILE 258 HG12 -0.04 -0.03 0.00 -0.04 1.49 1.38 1o96A1 ILE 258 HG13 -0.03 0.02 0.00 -0.04 1.21 1.16 1o96A1 ILE 258 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 1o96A1 ILE 258 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1o96A1 ASN 259 H 0.05 0.47 -0.30 -0.55 8.53 8.21 1o96A1 ASN 259 HA 0.08 -0.07 0.30 -0.75 4.76 4.32 1o96A1 GLU 260 H 0.05 0.78 0.12 -0.55 8.60 9.00 1o96A1 GLU 260 HA 0.03 -0.04 0.38 -0.75 4.29 3.91 1o96A1 PHE 261 H 0.23 0.48 -0.36 -0.55 8.34 8.13 1o96A1 PHE 261 HA 0.00 0.05 0.93 -0.75 4.62 4.85 1o96A1 PHE 261 HB2 0.00 -0.12 0.10 -0.04 3.15 3.09 1o96A1 PHE 261 HB3 0.00 0.17 0.17 -0.04 3.06 3.36 1o96A1 PHE 261 HD2 0.00 0.10 -0.02 -0.04 7.28 7.32 1o96A1 PHE 261 HE2 0.00 -0.05 -0.04 -0.04 7.38 7.25 1o96A1 PHE 261 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.21 1o96A1 LYS 262 H 0.11 0.33 0.05 -0.55 8.42 8.36 1o96A1 LYS 262 HA -0.50 0.18 0.70 -0.75 4.32 3.95