============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 49 0.840 22.857 9.695 31.993 -99.200 -91.000 PHE 62 1.000 11.614 21.845 41.523 -99.200 -91.000 TYR 67 0.840 19.328 11.186 51.059 -99.200 -91.000 HIS 114 0.900 2.284 7.029 47.749 -99.200 -91.000 PHE 122 1.000 12.084 4.671 35.502 -99.200 -91.000 HIS 123 0.900 4.469 1.766 41.960 -99.200 -91.000 TYR 125 0.840 -1.727 3.946 41.275 -99.200 -91.000 TYR 152 0.840 8.506 23.809 17.700 -99.200 -91.000 PHE 157 1.000 -7.086 14.807 19.936 -99.200 -91.000 HIS 189 0.900 7.978 -6.275 18.255 -99.200 -91.000 PHE 191 1.000 10.522 -11.287 18.472 -99.200 -91.000 HIS 197 0.900 3.084 -1.811 4.636 -99.200 -91.000 HIS 198 0.900 4.118 -2.070 10.000 -99.200 -91.000 PHE 214 1.000 17.273 -0.117 12.861 -99.200 -91.000 TRP 219 1.040 13.849 2.883 4.504 -99.200 -91.000 TRP6 219 1.020 14.092 1.177 6.128 -99.200 -91.000 PHE 245 1.000 18.945 17.271 11.035 -99.200 -91.000 TYR 254 0.840 6.558 21.484 12.386 -99.200 -91.000 TYR 281 0.840 -0.406 13.727 42.522 -99.200 -91.000 HIS 282 0.900 3.728 14.346 47.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b0aA1 ALA 2 HA -0.03 -0.16 0.17 -0.75 4.34 3.56 1b0aA1 ALA 2 HB3 -0.02 -0.05 0.08 -0.04 1.41 1.37 1b0aA1 ALA 3 H -0.08 0.34 0.06 -0.55 8.40 8.18 1b0aA1 ALA 3 HA -0.11 0.13 0.16 -0.75 4.34 3.77 1b0aA1 ALA 3 HB3 -0.11 -0.05 -0.22 -0.04 1.41 0.98 1b0aA1 LYS 4 H -0.27 0.57 0.05 -0.55 8.42 8.22 1b0aA1 LYS 4 HA -0.13 0.05 0.69 -0.75 4.32 4.17 1b0aA1 LYS 4 HB2 -0.49 0.11 0.21 -0.04 1.87 1.66 1b0aA1 LYS 4 HB3 -1.05 -0.02 0.27 -0.04 1.79 0.95 1b0aA1 LYS 4 HG2 -0.29 -0.00 0.01 -0.04 1.46 1.14 1b0aA1 LYS 4 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 1b0aA1 LYS 4 HD2 -0.08 -0.01 0.09 -0.04 1.69 1.65 1b0aA1 LYS 4 HD3 -0.16 0.05 0.07 -0.04 1.68 1.59 1b0aA1 LYS 4 HE2 0.08 -0.05 0.07 -0.04 2.99 3.05 1b0aA1 LYS 4 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1b0aA1 ILE 5 H -0.01 0.13 0.16 -0.55 8.25 7.98 1b0aA1 ILE 5 HA 0.02 0.21 0.80 -0.75 4.18 4.45 1b0aA1 ILE 5 HB 0.06 -0.02 0.15 -0.04 1.89 2.04 1b0aA1 ILE 5 HG12 0.06 0.10 -0.06 -0.04 1.49 1.54 1b0aA1 ILE 5 HG13 0.09 -0.04 -0.02 -0.04 1.21 1.19 1b0aA1 ILE 5 HG23 0.07 -0.04 -0.18 -0.04 0.93 0.74 1b0aA1 ILE 5 HD13 0.21 0.01 -0.17 -0.04 0.88 0.89 1b0aA1 ILE 6 H -0.03 0.64 0.29 -0.55 8.25 8.61 1b0aA1 ILE 6 HA -0.64 0.18 0.74 -0.75 4.18 3.70 1b0aA1 ILE 6 HB -0.10 -0.07 0.08 -0.04 1.89 1.76 1b0aA1 ILE 6 HG12 -0.52 0.10 -0.12 -0.04 1.49 0.90 1b0aA1 ILE 6 HG13 -0.06 -0.00 -0.11 -0.04 1.21 0.99 1b0aA1 ILE 6 HG23 -0.29 -0.01 -0.14 -0.04 0.93 0.46 1b0aA1 ILE 6 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.54 1b0aA1 ASP 7 H 0.20 0.36 -0.01 -0.55 8.40 8.40 1b0aA1 ASP 7 HA 0.07 0.10 0.55 -0.75 4.63 4.58 1b0aA1 ASP 7 HB2 0.14 0.14 0.13 -0.04 2.71 3.08 1b0aA1 ASP 7 HB3 0.18 0.01 0.25 -0.04 2.70 3.10 1b0aA1 GLY 8 H 0.04 0.50 0.57 -0.55 8.43 8.99 1b0aA1 GLY 8 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 1b0aA1 GLY 8 HA3 0.04 0.34 0.38 -0.51 4.01 4.26 1b0aA1 LYS 9 H 0.04 0.25 -0.15 -0.55 8.42 8.01 1b0aA1 LYS 9 HA 0.02 0.04 0.36 -0.75 4.32 3.99 1b0aA1 LYS 9 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 1b0aA1 LYS 9 HB3 0.03 -0.00 0.07 -0.04 1.79 1.84 1b0aA1 LYS 9 HG2 0.01 0.04 -0.10 -0.04 1.46 1.38 1b0aA1 LYS 9 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1b0aA1 LYS 9 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1b0aA1 LYS 9 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 1b0aA1 LYS 9 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1b0aA1 LYS 9 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1b0aA1 THR 10 H 0.05 0.11 -0.16 -0.55 8.28 7.74 1b0aA1 THR 10 HA 0.02 0.08 0.43 -0.75 4.39 4.17 1b0aA1 THR 10 HB 0.07 0.09 0.14 -0.04 4.32 4.58 1b0aA1 THR 10 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1b0aA1 ILE 11 H 0.09 0.52 -0.02 -0.55 8.25 8.28 1b0aA1 ILE 11 HA 0.04 0.05 0.39 -0.75 4.18 3.91 1b0aA1 ILE 11 HB 0.09 0.01 0.06 -0.04 1.89 2.01 1b0aA1 ILE 11 HG12 0.22 0.24 0.06 -0.04 1.49 1.97 1b0aA1 ILE 11 HG13 0.31 0.01 -0.08 -0.04 1.21 1.41 1b0aA1 ILE 11 HG23 0.07 0.00 -0.15 -0.04 0.93 0.81 1b0aA1 ILE 11 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.86 1b0aA1 ALA 12 H 0.04 0.48 -0.38 -0.55 8.40 7.99 1b0aA1 ALA 12 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 1b0aA1 ALA 12 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1b0aA1 GLN 13 H 0.02 0.33 -0.39 -0.55 8.47 7.88 1b0aA1 GLN 13 HA -0.00 0.01 0.49 -0.75 4.36 4.10 1b0aA1 GLN 13 HB2 0.01 0.08 0.20 -0.04 2.15 2.39 1b0aA1 GLN 13 HB3 0.01 0.13 0.20 -0.04 2.02 2.32 1b0aA1 GLN 13 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.40 1b0aA1 GLN 13 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 1b0aA1 GLN 13 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1b0aA1 GLN 13 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1b0aA1 GLN 14 H 0.01 0.54 -0.03 -0.55 8.47 8.44 1b0aA1 GLN 14 HA 0.00 0.01 0.41 -0.75 4.36 4.02 1b0aA1 GLN 14 HB2 0.01 0.18 0.23 -0.04 2.15 2.52 1b0aA1 GLN 14 HB3 0.00 -0.03 0.05 -0.04 2.02 2.01 1b0aA1 GLN 14 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1b0aA1 GLN 14 HG3 0.01 0.13 0.02 -0.04 2.39 2.51 1b0aA1 GLN 14 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.90 1b0aA1 GLN 14 HE22 -0.00 -0.05 -0.08 -0.04 7.69 7.52 1b0aA1 VAL 15 H 0.01 0.58 -0.05 -0.55 8.24 8.23 1b0aA1 VAL 15 HA 0.01 0.01 0.34 -0.75 4.13 3.74 1b0aA1 VAL 15 HB 0.01 0.06 0.11 -0.04 2.12 2.27 1b0aA1 VAL 15 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.80 1b0aA1 VAL 15 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 1b0aA1 ARG 16 H -0.01 0.49 -0.26 -0.55 8.46 8.13 1b0aA1 ARG 16 HA -0.04 0.01 0.50 -0.75 4.34 4.05 1b0aA1 ARG 16 HB2 -0.02 0.17 0.25 -0.04 1.90 2.26 1b0aA1 ARG 16 HB3 -0.04 0.01 0.00 -0.04 1.80 1.73 1b0aA1 ARG 16 HG2 -0.08 0.00 0.05 -0.04 1.67 1.60 1b0aA1 ARG 16 HG3 -0.04 -0.05 0.05 -0.04 1.67 1.60 1b0aA1 ARG 16 HD2 -0.04 0.02 0.00 -0.04 3.22 3.16 1b0aA1 ARG 16 HD3 -0.05 -0.09 0.01 -0.04 3.22 3.04 1b0aA1 SER 17 H -0.01 0.51 -0.15 -0.55 8.46 8.27 1b0aA1 SER 17 HA -0.02 0.02 0.42 -0.75 4.49 4.16 1b0aA1 SER 17 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 1b0aA1 SER 17 HB3 -0.00 0.20 0.27 -0.04 3.93 4.35 1b0aA1 GLU 18 H 0.00 0.53 -0.08 -0.55 8.60 8.50 1b0aA1 GLU 18 HA 0.01 -0.00 0.48 -0.75 4.29 4.02 1b0aA1 GLU 18 HB2 0.01 0.12 0.14 -0.04 2.09 2.32 1b0aA1 GLU 18 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1b0aA1 GLU 18 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 1b0aA1 GLU 18 HG3 0.00 0.10 0.08 -0.04 2.34 2.48 1b0aA1 VAL 19 H 0.01 0.45 -0.14 -0.55 8.24 8.02 1b0aA1 VAL 19 HA 0.06 0.01 0.43 -0.75 4.13 3.88 1b0aA1 VAL 19 HB -0.01 0.15 0.13 -0.04 2.12 2.35 1b0aA1 VAL 19 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.01 1b0aA1 VAL 19 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 1b0aA1 ALA 20 H -0.00 0.29 -0.41 -0.55 8.40 7.73 1b0aA1 ALA 20 HA 0.00 0.28 0.54 -0.75 4.34 4.42 1b0aA1 ALA 20 HB3 -0.02 0.05 0.19 -0.04 1.41 1.60 1b0aA1 GLN 21 H 0.01 0.48 0.06 -0.55 8.47 8.47 1b0aA1 GLN 21 HA 0.01 -0.01 0.43 -0.75 4.36 4.04 1b0aA1 GLN 21 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 1b0aA1 GLN 21 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1b0aA1 GLN 21 HG2 0.00 -0.06 0.09 -0.04 2.40 2.40 1b0aA1 GLN 21 HG3 0.00 0.31 0.19 -0.04 2.39 2.85 1b0aA1 GLN 21 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1b0aA1 GLN 21 HE22 0.00 0.03 -0.12 -0.04 7.69 7.56 1b0aA1 LYS 22 H 0.03 0.48 -0.19 -0.55 8.42 8.18 1b0aA1 LYS 22 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 1b0aA1 LYS 22 HB2 0.05 0.11 0.07 -0.04 1.87 2.05 1b0aA1 LYS 22 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 1b0aA1 LYS 22 HG2 0.02 -0.10 0.05 -0.04 1.46 1.39 1b0aA1 LYS 22 HG3 0.03 0.21 0.04 -0.04 1.46 1.70 1b0aA1 LYS 22 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1b0aA1 LYS 22 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1b0aA1 LYS 22 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 1b0aA1 LYS 22 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1b0aA1 VAL 23 H 0.06 0.46 -0.37 -0.55 8.24 7.83 1b0aA1 VAL 23 HA 0.06 0.05 0.64 -0.75 4.13 4.13 1b0aA1 VAL 23 HB 0.09 0.23 0.28 -0.04 2.12 2.68 1b0aA1 VAL 23 HG13 0.12 -0.04 -0.01 -0.04 0.97 1.00 1b0aA1 VAL 23 HG23 0.26 0.10 0.06 -0.04 0.95 1.32 1b0aA1 GLN 24 H 0.03 0.50 0.05 -0.55 8.47 8.51 1b0aA1 GLN 24 HA 0.02 0.02 0.44 -0.75 4.36 4.08 1b0aA1 GLN 24 HB2 0.01 0.11 0.19 -0.04 2.15 2.42 1b0aA1 GLN 24 HB3 0.01 -0.09 0.04 -0.04 2.02 1.95 1b0aA1 GLN 24 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 1b0aA1 GLN 24 HG3 0.02 0.38 0.07 -0.04 2.39 2.82 1b0aA1 GLN 24 HE21 0.00 -0.06 -0.05 -0.04 6.97 6.82 1b0aA1 GLN 24 HE22 0.01 0.04 -0.34 -0.04 7.69 7.35 1b0aA1 ALA 25 H 0.02 0.61 -0.06 -0.55 8.40 8.42 1b0aA1 ALA 25 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 1b0aA1 ALA 25 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1b0aA1 ARG 26 H 0.02 0.36 -0.34 -0.55 8.46 7.94 1b0aA1 ARG 26 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 1b0aA1 ARG 26 HB2 0.02 0.13 0.19 -0.04 1.90 2.19 1b0aA1 ARG 26 HB3 0.00 0.10 -0.11 -0.04 1.80 1.75 1b0aA1 ARG 26 HG2 -0.00 -0.10 0.04 -0.04 1.67 1.57 1b0aA1 ARG 26 HG3 0.01 0.28 0.17 -0.04 1.67 2.10 1b0aA1 ARG 26 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.08 1b0aA1 ARG 26 HD3 -0.01 0.16 0.03 -0.04 3.22 3.36 1b0aA1 ILE 27 H 0.02 0.50 -0.09 -0.55 8.25 8.12 1b0aA1 ILE 27 HA 0.01 0.27 0.49 -0.75 4.18 4.20 1b0aA1 ILE 27 HB 0.02 0.04 0.17 -0.04 1.89 2.07 1b0aA1 ILE 27 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 1b0aA1 ILE 27 HG13 0.02 0.20 0.10 -0.04 1.21 1.50 1b0aA1 ILE 27 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.81 1b0aA1 ILE 27 HD13 0.03 -0.03 0.01 -0.04 0.88 0.86 1b0aA1 ALA 28 H 0.01 0.62 -0.14 -0.55 8.40 8.34 1b0aA1 ALA 28 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 1b0aA1 ALA 28 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1b0aA1 ALA 29 H 0.01 0.37 -0.57 -0.55 8.40 7.66 1b0aA1 ALA 29 HA 0.00 0.08 0.82 -0.75 4.34 4.49 1b0aA1 ALA 29 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1b0aA1 GLY 30 H 0.00 0.49 -0.25 -0.55 8.43 8.12 1b0aA1 GLY 30 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 1b0aA1 GLY 30 HA3 0.00 0.01 0.51 -0.51 4.01 4.02 1b0aA1 LEU 31 H 0.00 0.58 0.04 -0.55 8.37 8.45 1b0aA1 LEU 31 HA -0.00 0.07 0.79 -0.75 4.35 4.45 1b0aA1 LEU 31 HB2 0.00 0.02 -0.00 -0.04 1.64 1.61 1b0aA1 LEU 31 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 1b0aA1 LEU 31 HG 0.00 0.03 -0.26 -0.04 1.64 1.36 1b0aA1 LEU 31 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.86 1b0aA1 LEU 31 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.77 1b0aA1 ARG 32 H -0.00 0.07 0.11 -0.55 8.46 8.08 1b0aA1 ARG 32 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1b0aA1 ARG 32 HB2 -0.01 -0.03 0.14 -0.04 1.90 1.96 1b0aA1 ARG 32 HB3 -0.01 -0.05 0.12 -0.04 1.80 1.82 1b0aA1 ARG 32 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 1b0aA1 ARG 32 HG3 -0.03 0.13 -0.32 -0.04 1.67 1.42 1b0aA1 ARG 32 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1b0aA1 ARG 32 HD3 -0.01 -0.09 0.00 -0.04 3.22 3.08 1b0aA1 ALA 33 H -0.00 0.03 0.16 -0.55 8.40 8.04 1b0aA1 ALA 33 HA -0.00 0.18 0.76 -0.75 4.34 4.53 1b0aA1 ALA 33 HB3 0.05 -0.00 0.12 -0.04 1.41 1.53 1b0aA1 PRO 34 HA -0.20 0.10 0.48 -0.51 4.44 4.31 1b0aA1 PRO 34 HB2 -1.48 -0.08 -0.06 -0.04 2.28 0.62 1b0aA1 PRO 34 HB3 -0.55 0.08 -0.04 -0.04 2.02 1.47 1b0aA1 PRO 34 HG2 -0.29 0.01 0.02 -0.04 2.03 1.74 1b0aA1 PRO 34 HG3 -0.19 0.08 0.05 -0.04 2.03 1.94 1b0aA1 PRO 34 HD2 0.02 0.09 0.12 -0.04 3.68 3.87 1b0aA1 PRO 34 HD3 -0.03 0.20 0.22 -0.04 3.65 4.01 1b0aA1 GLY 35 H -0.17 0.18 0.26 -0.55 8.43 8.16 1b0aA1 GLY 35 HA2 -0.03 0.11 1.14 -0.51 4.01 4.72 1b0aA1 GLY 35 HA3 -0.05 0.21 0.44 -0.51 4.01 4.10 1b0aA1 LEU 36 H 0.06 0.42 0.22 -0.55 8.37 8.53 1b0aA1 LEU 36 HA 0.01 0.14 1.04 -0.75 4.35 4.79 1b0aA1 LEU 36 HB2 0.13 0.03 -0.05 -0.04 1.64 1.70 1b0aA1 LEU 36 HB3 0.16 -0.01 0.02 -0.04 1.64 1.77 1b0aA1 LEU 36 HG 0.08 -0.04 -0.39 -0.04 1.64 1.25 1b0aA1 LEU 36 HD13 0.05 0.02 -0.16 -0.04 0.93 0.79 1b0aA1 LEU 36 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.78 1b0aA1 ALA 37 H 0.04 0.53 0.19 -0.55 8.40 8.62 1b0aA1 ALA 37 HA 0.13 0.20 0.97 -0.75 4.34 4.88 1b0aA1 ALA 37 HB3 0.10 0.01 0.12 -0.04 1.41 1.59 1b0aA1 VAL 38 H 0.12 0.23 0.04 -0.55 8.24 8.07 1b0aA1 VAL 38 HA 0.07 0.24 1.01 -0.75 4.13 4.69 1b0aA1 VAL 38 HB 0.08 -0.05 0.13 -0.04 2.12 2.23 1b0aA1 VAL 38 HG13 0.07 -0.00 -0.08 -0.04 0.97 0.91 1b0aA1 VAL 38 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 1b0aA1 VAL 39 H 0.06 0.69 0.33 -0.55 8.24 8.77 1b0aA1 VAL 39 HA 0.13 0.29 1.11 -0.75 4.13 4.90 1b0aA1 VAL 39 HB 0.02 -0.09 0.18 -0.04 2.12 2.20 1b0aA1 VAL 39 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1b0aA1 VAL 39 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 1b0aA1 LEU 40 H 0.09 0.55 0.26 -0.55 8.37 8.72 1b0aA1 LEU 40 HA 0.06 0.10 0.88 -0.75 4.35 4.63 1b0aA1 LEU 40 HB2 0.06 -0.06 -0.03 -0.04 1.64 1.57 1b0aA1 LEU 40 HB3 0.06 0.01 0.16 -0.04 1.64 1.83 1b0aA1 LEU 40 HG 0.04 0.11 -0.32 -0.04 1.64 1.43 1b0aA1 LEU 40 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.76 1b0aA1 LEU 40 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1b0aA1 VAL 41 H 0.04 0.26 0.16 -0.55 8.24 8.16 1b0aA1 VAL 41 HA 0.04 0.21 0.86 -0.75 4.13 4.48 1b0aA1 VAL 41 HB 0.03 0.00 0.10 -0.04 2.12 2.21 1b0aA1 VAL 41 HG13 0.02 0.03 -0.18 -0.04 0.97 0.80 1b0aA1 VAL 41 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.75 1b0aA1 GLY 42 H 0.03 0.38 -0.07 -0.55 8.43 8.22 1b0aA1 GLY 42 HA2 0.02 -0.12 0.31 -0.51 4.01 3.70 1b0aA1 GLY 42 HA3 0.02 0.12 0.65 -0.51 4.01 4.29 1b0aA1 SER 43 H 0.02 0.10 0.06 -0.55 8.46 8.09 1b0aA1 SER 43 HA 0.02 0.27 0.74 -0.75 4.49 4.76 1b0aA1 SER 43 HB2 0.01 -0.08 -0.15 -0.04 3.95 3.69 1b0aA1 SER 43 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 1b0aA1 ASN 44 H 0.02 0.21 -0.07 -0.55 8.53 8.15 1b0aA1 ASN 44 HA 0.01 0.15 0.53 -0.75 4.76 4.70 1b0aA1 ASN 44 HB2 0.03 0.09 0.12 -0.04 2.88 3.07 1b0aA1 ASN 44 HB3 0.04 -0.00 0.14 -0.04 2.79 2.93 1b0aA1 ASN 44 HD21 0.03 0.02 0.05 -0.04 7.03 7.09 1b0aA1 ASN 44 HD22 0.03 0.06 0.04 -0.04 7.74 7.82 1b0aA1 PRO 45 HA -0.03 0.10 0.38 -0.51 4.44 4.39 1b0aA1 PRO 45 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.24 1b0aA1 PRO 45 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1b0aA1 PRO 45 HG2 -0.02 -0.08 0.11 -0.04 2.03 2.00 1b0aA1 PRO 45 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1b0aA1 PRO 45 HD2 -0.00 0.03 0.30 -0.04 3.68 3.97 1b0aA1 PRO 45 HD3 -0.01 0.29 0.30 -0.04 3.65 4.19 1b0aA1 ALA 46 H -0.04 0.11 -0.21 -0.55 8.40 7.72 1b0aA1 ALA 46 HA -0.23 0.12 0.49 -0.75 4.34 3.97 1b0aA1 ALA 46 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1b0aA1 SER 47 H 0.02 0.09 -0.19 -0.55 8.46 7.84 1b0aA1 SER 47 HA 0.31 0.05 0.34 -0.75 4.49 4.44 1b0aA1 SER 47 HB2 0.06 0.14 0.04 -0.04 3.95 4.14 1b0aA1 SER 47 HB3 0.10 0.00 -0.07 -0.04 3.93 3.92 1b0aA1 GLN 48 H -0.01 0.37 -0.39 -0.55 8.47 7.89 1b0aA1 GLN 48 HA 0.02 0.03 0.29 -0.75 4.36 3.95 1b0aA1 GLN 48 HB2 -0.03 0.18 0.07 -0.04 2.15 2.33 1b0aA1 GLN 48 HB3 -0.01 -0.01 -0.06 -0.04 2.02 1.90 1b0aA1 GLN 48 HG2 0.01 0.00 -0.09 -0.04 2.40 2.27 1b0aA1 GLN 48 HG3 0.01 0.12 -0.21 -0.04 2.39 2.27 1b0aA1 GLN 48 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1b0aA1 GLN 48 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 1b0aA1 ILE 49 H -0.13 0.38 -0.20 -0.55 8.25 7.76 1b0aA1 ILE 49 HA -0.05 0.05 0.41 -0.75 4.18 3.84 1b0aA1 ILE 49 HB -0.32 0.10 0.10 -0.04 1.89 1.73 1b0aA1 ILE 49 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.38 1b0aA1 ILE 49 HG13 -0.11 0.21 0.13 -0.04 1.21 1.41 1b0aA1 ILE 49 HG23 -0.09 -0.01 -0.02 -0.04 0.93 0.76 1b0aA1 ILE 49 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.71 1b0aA1 TYR 50 H -0.08 0.36 -0.33 -0.55 8.29 7.69 1b0aA1 TYR 50 HA 0.01 0.04 0.50 -0.75 4.56 4.36 1b0aA1 TYR 50 HB2 0.02 0.14 0.22 -0.04 3.06 3.41 1b0aA1 TYR 50 HB3 0.02 -0.04 -0.00 -0.04 2.98 2.92 1b0aA1 TYR 50 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.02 1b0aA1 TYR 50 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 1b0aA1 VAL 51 H 0.15 0.73 0.09 -0.55 8.24 8.66 1b0aA1 VAL 51 HA 0.08 -0.01 0.33 -0.75 4.13 3.78 1b0aA1 VAL 51 HB 0.07 0.13 0.06 -0.04 2.12 2.33 1b0aA1 VAL 51 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.83 1b0aA1 VAL 51 HG23 0.09 0.00 -0.01 -0.04 0.95 0.99 1b0aA1 ALA 52 H 0.05 0.36 -0.52 -0.55 8.40 7.73 1b0aA1 ALA 52 HA 0.02 0.06 0.53 -0.75 4.34 4.20 1b0aA1 ALA 52 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1b0aA1 SER 53 H 0.05 0.43 -0.17 -0.55 8.46 8.23 1b0aA1 SER 53 HA 0.02 0.04 0.49 -0.75 4.49 4.28 1b0aA1 SER 53 HB2 0.04 0.07 0.17 -0.04 3.95 4.19 1b0aA1 SER 53 HB3 0.09 0.12 0.18 -0.04 3.93 4.28 1b0aA1 LYS 54 H 0.05 0.39 -0.25 -0.55 8.42 8.06 1b0aA1 LYS 54 HA 0.02 0.07 0.54 -0.75 4.32 4.19 1b0aA1 LYS 54 HB2 0.05 0.07 0.04 -0.04 1.87 1.98 1b0aA1 LYS 54 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.73 1b0aA1 LYS 54 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.36 1b0aA1 LYS 54 HG3 0.07 0.23 -0.03 -0.04 1.46 1.68 1b0aA1 LYS 54 HD2 0.06 -0.01 -0.13 -0.04 1.69 1.56 1b0aA1 LYS 54 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 1b0aA1 LYS 54 HE2 0.05 -0.00 -0.21 -0.04 2.99 2.78 1b0aA1 LYS 54 HE3 0.03 -0.05 -0.15 -0.04 2.99 2.78 1b0aA1 ARG 55 H 0.03 0.41 -0.20 -0.55 8.46 8.15 1b0aA1 ARG 55 HA 0.03 0.02 0.37 -0.75 4.34 4.01 1b0aA1 ARG 55 HB2 0.02 0.09 0.18 -0.04 1.90 2.15 1b0aA1 ARG 55 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 1b0aA1 ARG 55 HG2 0.04 -0.08 0.02 -0.04 1.67 1.61 1b0aA1 ARG 55 HG3 0.04 0.14 0.12 -0.04 1.67 1.93 1b0aA1 ARG 55 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 1b0aA1 ARG 55 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1b0aA1 LYS 56 H 0.01 0.26 -0.49 -0.55 8.42 7.64 1b0aA1 LYS 56 HA -0.01 0.09 0.52 -0.75 4.32 4.17 1b0aA1 LYS 56 HB2 -0.00 0.08 0.08 -0.04 1.87 1.98 1b0aA1 LYS 56 HB3 -0.00 0.03 0.12 -0.04 1.79 1.90 1b0aA1 LYS 56 HG2 -0.02 0.00 -0.32 -0.04 1.46 1.09 1b0aA1 LYS 56 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1b0aA1 LYS 56 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1b0aA1 LYS 56 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1b0aA1 LYS 56 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1b0aA1 LYS 56 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1b0aA1 ALA 57 H -0.02 0.38 -0.09 -0.55 8.40 8.13 1b0aA1 ALA 57 HA -0.06 0.04 0.40 -0.75 4.34 3.97 1b0aA1 ALA 57 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1b0aA1 CYS 58 H -0.05 0.44 -0.33 -0.55 8.50 8.01 1b0aA1 CYS 58 HA -0.35 0.02 0.32 -0.75 4.58 3.81 1b0aA1 CYS 58 HB2 0.03 0.01 0.02 -0.04 2.97 2.98 1b0aA1 CYS 58 HB3 0.01 0.04 0.06 -0.04 2.97 3.04 1b0aA1 GLU 59 H -0.04 0.40 -0.22 -0.55 8.60 8.19 1b0aA1 GLU 59 HA -0.01 0.15 0.47 -0.75 4.29 4.15 1b0aA1 GLU 59 HB2 -0.02 0.07 0.15 -0.04 2.09 2.26 1b0aA1 GLU 59 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 1b0aA1 GLU 59 HG2 0.02 0.02 0.04 -0.04 2.34 2.37 1b0aA1 GLU 59 HG3 0.01 0.10 0.09 -0.04 2.34 2.50 1b0aA1 GLU 60 H -0.09 0.33 -0.43 -0.55 8.60 7.87 1b0aA1 GLU 60 HA -0.05 0.02 0.46 -0.75 4.29 3.97 1b0aA1 GLU 60 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 1b0aA1 GLU 60 HB3 -0.09 0.15 0.18 -0.04 1.99 2.20 1b0aA1 GLU 60 HG2 -0.06 0.04 -0.14 -0.04 2.34 2.14 1b0aA1 GLU 60 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.25 1b0aA1 VAL 61 H -0.23 0.34 -0.17 -0.55 8.24 7.63 1b0aA1 VAL 61 HA -0.11 0.13 0.78 -0.75 4.13 4.17 1b0aA1 VAL 61 HB -0.25 -0.02 -0.03 -0.04 2.12 1.79 1b0aA1 VAL 61 HG13 -0.18 0.02 0.01 -0.04 0.97 0.78 1b0aA1 VAL 61 HG23 -1.09 0.01 0.01 -0.04 0.95 -0.16 1b0aA1 GLY 62 H -0.09 0.17 -0.34 -0.55 8.43 7.63 1b0aA1 GLY 62 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 1b0aA1 GLY 62 HA3 0.06 0.14 0.77 -0.51 4.01 4.47 1b0aA1 PHE 63 H 0.02 0.23 0.04 -0.55 8.34 8.08 1b0aA1 PHE 63 HA -0.00 0.20 0.47 -0.75 4.62 4.53 1b0aA1 PHE 63 HB2 0.00 -0.07 -0.11 -0.04 3.15 2.93 1b0aA1 PHE 63 HB3 0.00 -0.04 -0.01 -0.04 3.06 2.98 1b0aA1 PHE 63 HD2 0.00 -0.04 -0.18 -0.04 7.28 7.02 1b0aA1 PHE 63 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.34 1b0aA1 PHE 63 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 1b0aA1 VAL 64 H 0.09 0.60 0.34 -0.55 8.24 8.73 1b0aA1 VAL 64 HA 0.06 0.10 0.70 -0.75 4.13 4.23 1b0aA1 VAL 64 HB 0.02 -0.03 0.12 -0.04 2.12 2.18 1b0aA1 VAL 64 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1b0aA1 VAL 64 HG23 0.02 0.03 -0.05 -0.04 0.95 0.92 1b0aA1 SER 65 H 0.04 0.18 0.13 -0.55 8.46 8.27 1b0aA1 SER 65 HA 0.06 0.21 0.90 -0.75 4.49 4.91 1b0aA1 SER 65 HB2 0.02 0.02 0.16 -0.04 3.95 4.11 1b0aA1 SER 65 HB3 0.02 -0.10 0.00 -0.04 3.93 3.82 1b0aA1 ARG 66 H 0.05 0.55 0.19 -0.55 8.46 8.69 1b0aA1 ARG 66 HA -0.05 0.16 0.80 -0.75 4.34 4.49 1b0aA1 ARG 66 HB2 0.05 0.05 -0.15 -0.04 1.90 1.81 1b0aA1 ARG 66 HB3 0.13 -0.03 0.15 -0.04 1.80 2.00 1b0aA1 ARG 66 HG2 0.23 -0.00 -0.04 -0.04 1.67 1.82 1b0aA1 ARG 66 HG3 0.14 -0.01 -0.08 -0.04 1.67 1.68 1b0aA1 ARG 66 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1b0aA1 ARG 66 HD3 -0.06 0.05 0.04 -0.04 3.22 3.21 1b0aA1 SER 67 H -0.07 0.18 -0.11 -0.55 8.46 7.91 1b0aA1 SER 67 HA 0.07 0.12 0.78 -0.75 4.49 4.71 1b0aA1 SER 67 HB2 -0.05 0.02 0.07 -0.04 3.95 3.95 1b0aA1 SER 67 HB3 0.00 -0.01 0.01 -0.04 3.93 3.90 1b0aA1 TYR 68 H 0.18 0.58 0.29 -0.55 8.29 8.79 1b0aA1 TYR 68 HA 0.01 0.15 0.81 -0.75 4.56 4.78 1b0aA1 TYR 68 HB2 0.02 -0.03 0.15 -0.04 3.06 3.16 1b0aA1 TYR 68 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.87 1b0aA1 TYR 68 HD2 0.01 0.01 -0.15 -0.04 7.15 6.99 1b0aA1 TYR 68 HE2 0.01 0.01 -0.09 -0.04 6.85 6.74 1b0aA1 ASP 69 H 0.04 0.22 0.02 -0.55 8.40 8.13 1b0aA1 ASP 69 HA 0.06 0.27 0.99 -0.75 4.63 5.20 1b0aA1 ASP 69 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 1b0aA1 ASP 69 HB3 0.03 0.04 0.06 -0.04 2.70 2.78 1b0aA1 LEU 70 H 0.06 0.58 0.20 -0.55 8.37 8.67 1b0aA1 LEU 70 HA 0.05 0.18 0.90 -0.75 4.35 4.73 1b0aA1 LEU 70 HB2 0.04 -0.01 0.01 -0.04 1.64 1.65 1b0aA1 LEU 70 HB3 0.04 -0.02 0.11 -0.04 1.64 1.72 1b0aA1 LEU 70 HG 0.11 -0.00 -0.30 -0.04 1.64 1.41 1b0aA1 LEU 70 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.81 1b0aA1 LEU 70 HD23 0.10 0.03 -0.11 -0.04 0.89 0.86 1b0aA1 PRO 71 HA 0.02 0.14 0.58 -0.51 4.44 4.67 1b0aA1 PRO 71 HB2 0.01 -0.14 0.10 -0.04 2.28 2.21 1b0aA1 PRO 71 HB3 0.02 0.14 0.13 -0.04 2.02 2.27 1b0aA1 PRO 71 HG2 0.02 -0.21 0.10 -0.04 2.03 1.90 1b0aA1 PRO 71 HG3 0.02 0.12 0.08 -0.04 2.03 2.21 1b0aA1 PRO 71 HD2 0.03 0.11 0.25 -0.04 3.68 4.03 1b0aA1 PRO 71 HD3 0.03 0.24 0.20 -0.04 3.65 4.07 1b0aA1 GLU 72 H 0.01 0.20 0.19 -0.55 8.60 8.45 1b0aA1 GLU 72 HA 0.02 0.14 0.42 -0.75 4.29 4.11 1b0aA1 GLU 72 HB2 0.01 -0.09 0.18 -0.04 2.09 2.15 1b0aA1 GLU 72 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1b0aA1 GLU 72 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 1b0aA1 GLU 72 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 1b0aA1 THR 73 H 0.01 -0.07 -0.46 -0.55 8.28 7.21 1b0aA1 THR 73 HA 0.01 0.19 0.55 -0.75 4.39 4.38 1b0aA1 THR 73 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 1b0aA1 THR 73 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1b0aA1 THR 74 H 0.01 0.13 -0.22 -0.55 8.28 7.65 1b0aA1 THR 74 HA 0.01 -0.07 0.30 -0.75 4.39 3.88 1b0aA1 THR 74 HB 0.01 0.03 -0.09 -0.04 4.32 4.23 1b0aA1 THR 74 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 1b0aA1 SER 75 H 0.01 0.03 0.17 -0.55 8.46 8.12 1b0aA1 SER 75 HA 0.00 0.27 0.62 -0.75 4.49 4.63 1b0aA1 SER 75 HB2 0.00 -0.06 0.19 -0.04 3.95 4.05 1b0aA1 SER 75 HB3 0.00 0.15 0.15 -0.04 3.93 4.20 1b0aA1 GLU 76 H -0.00 0.23 0.19 -0.55 8.60 8.47 1b0aA1 GLU 76 HA -0.00 0.15 0.45 -0.75 4.29 4.13 1b0aA1 GLU 76 HB2 -0.00 0.07 0.18 -0.04 2.09 2.30 1b0aA1 GLU 76 HB3 -0.00 0.01 0.14 -0.04 1.99 2.10 1b0aA1 GLU 76 HG2 -0.00 0.02 -0.10 -0.04 2.34 2.21 1b0aA1 GLU 76 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1b0aA1 ALA 77 H -0.00 0.11 -0.05 -0.55 8.40 7.91 1b0aA1 ALA 77 HA -0.00 0.14 0.44 -0.75 4.34 4.16 1b0aA1 ALA 77 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1b0aA1 GLU 78 H -0.00 0.05 -0.52 -0.55 8.60 7.59 1b0aA1 GLU 78 HA -0.00 0.15 0.54 -0.75 4.29 4.22 1b0aA1 GLU 78 HB2 0.00 0.13 0.06 -0.04 2.09 2.24 1b0aA1 GLU 78 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 1b0aA1 GLU 78 HG2 0.00 0.08 -0.01 -0.04 2.34 2.37 1b0aA1 GLU 78 HG3 0.00 -0.11 0.01 -0.04 2.34 2.20 1b0aA1 LEU 79 H -0.00 0.42 -0.12 -0.55 8.37 8.12 1b0aA1 LEU 79 HA -0.02 0.07 0.42 -0.75 4.35 4.07 1b0aA1 LEU 79 HB2 -0.00 0.13 0.03 -0.04 1.64 1.76 1b0aA1 LEU 79 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1b0aA1 LEU 79 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 1b0aA1 LEU 79 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1b0aA1 LEU 79 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 1b0aA1 LEU 80 H -0.01 0.44 -0.22 -0.55 8.37 8.04 1b0aA1 LEU 80 HA -0.01 0.10 0.42 -0.75 4.35 4.11 1b0aA1 LEU 80 HB2 -0.01 0.01 0.10 -0.04 1.64 1.71 1b0aA1 LEU 80 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.59 1b0aA1 LEU 80 HG -0.00 0.13 0.03 -0.04 1.64 1.75 1b0aA1 LEU 80 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1b0aA1 LEU 80 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 1b0aA1 GLU 81 H -0.01 0.30 -0.31 -0.55 8.60 8.03 1b0aA1 GLU 81 HA -0.01 0.02 0.36 -0.75 4.29 3.91 1b0aA1 GLU 81 HB2 -0.01 0.20 0.23 -0.04 2.09 2.48 1b0aA1 GLU 81 HB3 -0.01 0.09 0.15 -0.04 1.99 2.18 1b0aA1 GLU 81 HG2 -0.01 0.00 -0.09 -0.04 2.34 2.20 1b0aA1 GLU 81 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 1b0aA1 LEU 82 H -0.04 0.38 -0.41 -0.55 8.37 7.75 1b0aA1 LEU 82 HA -0.07 0.04 0.36 -0.75 4.35 3.93 1b0aA1 LEU 82 HB2 -0.08 0.00 0.06 -0.04 1.64 1.58 1b0aA1 LEU 82 HB3 -0.09 0.14 0.07 -0.04 1.64 1.71 1b0aA1 LEU 82 HG -0.30 0.01 -0.29 -0.04 1.64 1.01 1b0aA1 LEU 82 HD13 -0.39 -0.01 -0.02 -0.04 0.93 0.48 1b0aA1 LEU 82 HD23 -0.34 -0.01 -0.08 -0.04 0.89 0.42 1b0aA1 ILE 83 H -0.05 0.33 -0.26 -0.55 8.25 7.73 1b0aA1 ILE 83 HA -0.06 0.02 0.41 -0.75 4.18 3.80 1b0aA1 ILE 83 HB -0.01 0.10 0.15 -0.04 1.89 2.08 1b0aA1 ILE 83 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.33 1b0aA1 ILE 83 HG13 -0.04 0.14 0.05 -0.04 1.21 1.32 1b0aA1 ILE 83 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.63 1b0aA1 ILE 83 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1b0aA1 ASP 84 H -0.02 0.55 -0.09 -0.55 8.40 8.29 1b0aA1 ASP 84 HA 0.00 0.06 0.37 -0.75 4.63 4.30 1b0aA1 ASP 84 HB2 -0.01 0.12 0.12 -0.04 2.71 2.89 1b0aA1 ASP 84 HB3 -0.00 -0.03 0.00 -0.04 2.70 2.63 1b0aA1 THR 85 H -0.03 0.39 -0.29 -0.55 8.28 7.81 1b0aA1 THR 85 HA -0.01 0.02 0.43 -0.75 4.39 4.07 1b0aA1 THR 85 HB -0.04 0.18 0.14 -0.04 4.32 4.56 1b0aA1 THR 85 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1b0aA1 LEU 86 H -0.05 0.37 -0.20 -0.55 8.37 7.94 1b0aA1 LEU 86 HA -0.03 0.02 0.48 -0.75 4.35 4.07 1b0aA1 LEU 86 HB2 -0.06 0.04 0.16 -0.04 1.64 1.74 1b0aA1 LEU 86 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 1b0aA1 LEU 86 HG -0.21 0.19 -0.04 -0.04 1.64 1.54 1b0aA1 LEU 86 HD13 -0.20 -0.04 -0.11 -0.04 0.93 0.54 1b0aA1 LEU 86 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1b0aA1 ASN 87 H -0.02 0.51 -0.15 -0.55 8.53 8.32 1b0aA1 ASN 87 HA -0.02 0.04 0.45 -0.75 4.76 4.47 1b0aA1 ASN 87 HB2 0.01 0.14 0.19 -0.04 2.88 3.18 1b0aA1 ASN 87 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 1b0aA1 ASN 87 HD21 0.06 0.10 0.19 -0.04 7.03 7.34 1b0aA1 ASN 87 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 1b0aA1 ALA 88 H -0.02 0.29 -0.29 -0.55 8.40 7.84 1b0aA1 ALA 88 HA -0.02 0.10 0.50 -0.75 4.34 4.16 1b0aA1 ALA 88 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 1b0aA1 ASP 89 H -0.04 0.36 -0.62 -0.55 8.40 7.56 1b0aA1 ASP 89 HA -0.02 0.05 0.84 -0.75 4.63 4.75 1b0aA1 ASP 89 HB2 -0.00 0.10 0.06 -0.04 2.71 2.83 1b0aA1 ASP 89 HB3 -0.02 0.14 0.21 -0.04 2.70 2.98 1b0aA1 ASN 90 H -0.02 0.16 0.15 -0.55 8.53 8.27 1b0aA1 ASN 90 HA -0.05 0.21 0.32 -0.75 4.76 4.48 1b0aA1 ASN 90 HB2 -0.01 -0.06 0.04 -0.04 2.88 2.81 1b0aA1 ASN 90 HB3 -0.01 0.08 0.12 -0.04 2.79 2.94 1b0aA1 ASN 90 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 1b0aA1 ASN 90 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 1b0aA1 THR 91 H -0.03 -0.04 -0.44 -0.55 8.28 7.22 1b0aA1 THR 91 HA -0.04 0.16 0.59 -0.75 4.39 4.36 1b0aA1 THR 91 HB -0.01 -0.01 -0.11 -0.04 4.32 4.15 1b0aA1 THR 91 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 1b0aA1 ILE 92 H -0.06 0.20 -0.14 -0.55 8.25 7.70 1b0aA1 ILE 92 HA -0.07 0.07 0.76 -0.75 4.18 4.19 1b0aA1 ILE 92 HB -0.07 0.25 0.19 -0.04 1.89 2.22 1b0aA1 ILE 92 HG12 -0.00 -0.11 -0.03 -0.04 1.49 1.31 1b0aA1 ILE 92 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.16 1b0aA1 ILE 92 HG23 -0.03 -0.05 -0.12 -0.04 0.93 0.68 1b0aA1 ILE 92 HD13 0.02 -0.00 -0.27 -0.04 0.88 0.59 1b0aA1 ASP 93 H -0.12 0.53 0.44 -0.55 8.40 8.70 1b0aA1 ASP 93 HA -0.52 0.21 0.79 -0.75 4.63 4.36 1b0aA1 ASP 93 HB2 -0.14 -0.07 0.13 -0.04 2.71 2.59 1b0aA1 ASP 93 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.61 1b0aA1 GLY 94 H -0.07 0.34 0.38 -0.55 8.43 8.53 1b0aA1 GLY 94 HA2 0.01 0.35 1.07 -0.51 4.01 4.93 1b0aA1 GLY 94 HA3 0.00 -0.07 0.36 -0.51 4.01 3.79 1b0aA1 ILE 95 H 0.02 0.49 0.29 -0.55 8.25 8.51 1b0aA1 ILE 95 HA 0.02 0.24 0.97 -0.75 4.18 4.66 1b0aA1 ILE 95 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 1b0aA1 ILE 95 HG12 -0.01 0.05 -0.07 -0.04 1.49 1.42 1b0aA1 ILE 95 HG13 -0.01 0.03 -0.48 -0.04 1.21 0.72 1b0aA1 ILE 95 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.69 1b0aA1 ILE 95 HD13 -0.00 -0.00 -0.17 -0.04 0.88 0.66 1b0aA1 LEU 96 H 0.04 0.82 0.25 -0.55 8.37 8.94 1b0aA1 LEU 96 HA 0.02 0.10 0.94 -0.75 4.35 4.65 1b0aA1 LEU 96 HB2 0.02 0.03 -0.14 -0.04 1.64 1.50 1b0aA1 LEU 96 HB3 0.04 -0.02 0.11 -0.04 1.64 1.73 1b0aA1 LEU 96 HG -0.00 0.03 -0.10 -0.04 1.64 1.52 1b0aA1 LEU 96 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.63 1b0aA1 LEU 96 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 1b0aA1 VAL 97 H 0.06 0.21 0.03 -0.55 8.24 7.99 1b0aA1 VAL 97 HA 0.05 0.18 0.88 -0.75 4.13 4.48 1b0aA1 VAL 97 HB 0.07 -0.06 0.15 -0.04 2.12 2.25 1b0aA1 VAL 97 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 1b0aA1 VAL 97 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1b0aA1 GLN 98 H 0.06 0.28 0.06 -0.55 8.47 8.32 1b0aA1 GLN 98 HA 0.07 -0.05 0.35 -0.75 4.36 3.98 1b0aA1 GLN 98 HB2 0.07 -0.03 0.01 -0.04 2.15 2.17 1b0aA1 GLN 98 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 1b0aA1 GLN 98 HG2 0.11 -0.04 -0.04 -0.04 2.40 2.38 1b0aA1 GLN 98 HG3 0.09 0.12 -0.29 -0.04 2.39 2.27 1b0aA1 GLN 98 HE21 -0.08 -0.08 0.04 -0.04 6.97 6.81 1b0aA1 GLN 98 HE22 0.09 0.63 0.17 -0.04 7.69 8.54 1b0aA1 LEU 99 H 0.07 0.11 0.19 -0.55 8.37 8.19 1b0aA1 LEU 99 HA 0.04 0.15 0.61 -0.75 4.35 4.40 1b0aA1 LEU 99 HB2 0.05 -0.03 0.07 -0.04 1.64 1.70 1b0aA1 LEU 99 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1b0aA1 LEU 99 HG 0.08 0.20 -0.15 -0.04 1.64 1.74 1b0aA1 LEU 99 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1b0aA1 LEU 99 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1b0aA1 PRO 100 HA 0.02 -0.01 0.42 -0.51 4.44 4.35 1b0aA1 PRO 100 HB2 0.02 0.12 -0.03 -0.04 2.28 2.34 1b0aA1 PRO 100 HB3 0.02 0.00 0.12 -0.04 2.02 2.11 1b0aA1 PRO 100 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 1b0aA1 PRO 100 HG3 0.04 0.01 0.09 -0.04 2.03 2.12 1b0aA1 PRO 100 HD2 0.09 0.06 0.39 -0.04 3.68 4.18 1b0aA1 PRO 100 HD3 0.06 0.07 0.20 -0.04 3.65 3.94 1b0aA1 LEU 101 H 0.01 0.09 0.18 -0.55 8.37 8.10 1b0aA1 LEU 101 HA 0.02 0.26 0.76 -0.75 4.35 4.64 1b0aA1 LEU 101 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 1b0aA1 LEU 101 HB3 0.00 -0.05 0.03 -0.04 1.64 1.59 1b0aA1 LEU 101 HG 0.01 0.05 0.01 -0.04 1.64 1.67 1b0aA1 LEU 101 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1b0aA1 LEU 101 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1b0aA1 PRO 102 HA 0.01 -0.03 0.42 -0.51 4.44 4.32 1b0aA1 PRO 102 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 1b0aA1 PRO 102 HB3 0.01 0.12 0.05 -0.04 2.02 2.16 1b0aA1 PRO 102 HG2 0.01 0.11 0.01 -0.04 2.03 2.12 1b0aA1 PRO 102 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 1b0aA1 PRO 102 HD2 0.01 0.08 0.14 -0.04 3.68 3.86 1b0aA1 PRO 102 HD3 0.02 0.24 0.15 -0.04 3.65 4.02 1b0aA1 ALA 103 H 0.00 0.10 0.20 -0.55 8.40 8.16 1b0aA1 ALA 103 HA -0.00 0.04 0.62 -0.75 4.34 4.24 1b0aA1 ALA 103 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1b0aA1 GLY 104 H -0.01 0.17 0.20 -0.55 8.43 8.25 1b0aA1 GLY 104 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1b0aA1 GLY 104 HA3 -0.00 0.22 0.76 -0.51 4.01 4.48 1b0aA1 ILE 105 H -0.00 0.42 0.05 -0.55 8.25 8.17 1b0aA1 ILE 105 HA -0.00 0.06 0.77 -0.75 4.18 4.25 1b0aA1 ILE 105 HB -0.00 0.13 0.04 -0.04 1.89 2.02 1b0aA1 ILE 105 HG12 0.00 0.04 -0.23 -0.04 1.49 1.26 1b0aA1 ILE 105 HG13 0.00 0.05 -0.10 -0.04 1.21 1.13 1b0aA1 ILE 105 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 1b0aA1 ILE 105 HD13 0.00 0.02 -0.14 -0.04 0.88 0.72 1b0aA1 ASP 106 H -0.01 0.17 0.11 -0.55 8.40 8.12 1b0aA1 ASP 106 HA -0.02 0.05 0.47 -0.75 4.63 4.38 1b0aA1 ASP 106 HB2 -0.01 0.11 0.16 -0.04 2.71 2.92 1b0aA1 ASP 106 HB3 -0.01 -0.01 0.19 -0.04 2.70 2.83 1b0aA1 ASN 107 H -0.02 0.21 0.30 -0.55 8.53 8.48 1b0aA1 ASN 107 HA -0.02 0.12 0.36 -0.75 4.76 4.46 1b0aA1 ASN 107 HB2 -0.04 -0.02 0.21 -0.04 2.88 3.00 1b0aA1 ASN 107 HB3 -0.05 0.02 -0.00 -0.04 2.79 2.71 1b0aA1 ASN 107 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 1b0aA1 ASN 107 HD22 -0.02 0.10 0.14 -0.04 7.74 7.92 1b0aA1 VAL 108 H -0.04 0.08 -0.08 -0.55 8.24 7.65 1b0aA1 VAL 108 HA -0.06 0.13 0.50 -0.75 4.13 3.95 1b0aA1 VAL 108 HB -0.06 0.08 0.04 -0.04 2.12 2.14 1b0aA1 VAL 108 HG13 -0.06 0.01 0.03 -0.04 0.97 0.91 1b0aA1 VAL 108 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.85 1b0aA1 LYS 109 H -0.03 0.02 -0.19 -0.55 8.42 7.66 1b0aA1 LYS 109 HA -0.03 0.10 0.26 -0.75 4.32 3.89 1b0aA1 LYS 109 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.86 1b0aA1 LYS 109 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 1b0aA1 LYS 109 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 1b0aA1 LYS 109 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1b0aA1 LYS 109 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1b0aA1 LYS 109 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1b0aA1 LYS 109 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.94 1b0aA1 LYS 109 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1b0aA1 VAL 110 H -0.01 0.29 -0.45 -0.55 8.24 7.52 1b0aA1 VAL 110 HA -0.00 0.07 0.34 -0.75 4.13 3.79 1b0aA1 VAL 110 HB -0.00 0.07 0.07 -0.04 2.12 2.22 1b0aA1 VAL 110 HG13 0.01 0.00 -0.20 -0.04 0.97 0.74 1b0aA1 VAL 110 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.87 1b0aA1 LEU 111 H -0.01 0.45 0.03 -0.55 8.37 8.30 1b0aA1 LEU 111 HA 0.05 0.04 0.40 -0.75 4.35 4.09 1b0aA1 LEU 111 HB2 -0.02 0.01 0.15 -0.04 1.64 1.73 1b0aA1 LEU 111 HB3 0.07 -0.07 0.03 -0.04 1.64 1.64 1b0aA1 LEU 111 HG -0.00 0.21 0.16 -0.04 1.64 1.97 1b0aA1 LEU 111 HD13 -0.09 -0.04 -0.03 -0.04 0.93 0.73 1b0aA1 LEU 111 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 1b0aA1 GLU 112 H -0.05 0.61 -0.16 -0.55 8.60 8.46 1b0aA1 GLU 112 HA -0.18 0.02 0.47 -0.75 4.29 3.84 1b0aA1 GLU 112 HB2 -0.09 0.12 0.01 -0.04 2.09 2.09 1b0aA1 GLU 112 HB3 -0.17 -0.02 0.06 -0.04 1.99 1.83 1b0aA1 GLU 112 HG2 -0.47 -0.07 0.07 -0.04 2.34 1.84 1b0aA1 GLU 112 HG3 -0.16 -0.03 0.05 -0.04 2.34 2.17 1b0aA1 ARG 113 H 0.02 0.31 -0.57 -0.55 8.46 7.66 1b0aA1 ARG 113 HA 0.04 0.02 0.48 -0.75 4.34 4.12 1b0aA1 ARG 113 HB2 0.01 0.14 0.18 -0.04 1.90 2.19 1b0aA1 ARG 113 HB3 0.02 0.13 0.08 -0.04 1.80 1.98 1b0aA1 ARG 113 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 1b0aA1 ARG 113 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 1b0aA1 ARG 113 HD2 0.02 0.03 0.08 -0.04 3.22 3.31 1b0aA1 ARG 113 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1b0aA1 ILE 114 H 0.09 0.27 -0.36 -0.55 8.25 7.70 1b0aA1 ILE 114 HA 0.07 0.04 0.47 -0.75 4.18 4.00 1b0aA1 ILE 114 HB 0.14 0.02 0.08 -0.04 1.89 2.09 1b0aA1 ILE 114 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 1b0aA1 ILE 114 HG13 0.06 0.09 0.08 -0.04 1.21 1.40 1b0aA1 ILE 114 HG23 0.08 0.04 -0.14 -0.04 0.93 0.87 1b0aA1 ILE 114 HD13 0.08 -0.02 0.02 -0.04 0.88 0.92 1b0aA1 HIS 115 H 0.14 0.14 0.14 -0.55 8.41 8.29 1b0aA1 HIS 115 HA -0.06 0.16 0.49 -0.75 4.63 4.46 1b0aA1 HIS 115 HB2 -0.02 0.09 0.15 -0.04 3.26 3.44 1b0aA1 HIS 115 HB3 0.01 0.01 0.14 -0.04 3.20 3.31 1b0aA1 HIS 115 HD2 -0.06 0.03 0.04 -0.04 6.97 6.93 1b0aA1 HIS 115 HE1 -0.19 0.05 0.02 -0.04 7.75 7.59 1b0aA1 PRO 116 HA -0.12 -0.01 0.48 -0.51 4.44 4.29 1b0aA1 PRO 116 HB2 -0.44 0.09 0.04 -0.04 2.28 1.93 1b0aA1 PRO 116 HB3 -0.17 -0.07 0.09 -0.04 2.02 1.83 1b0aA1 PRO 116 HG2 -0.93 0.05 0.11 -0.04 2.03 1.21 1b0aA1 PRO 116 HG3 -1.48 -0.01 0.15 -0.04 2.03 0.65 1b0aA1 PRO 116 HD2 -1.28 0.11 0.23 -0.04 3.68 2.70 1b0aA1 PRO 116 HD3 -0.58 0.29 0.30 -0.04 3.65 3.62 1b0aA1 ASP 117 H 0.49 0.13 -0.27 -0.55 8.40 8.21 1b0aA1 ASP 117 HA 0.06 0.08 0.51 -0.75 4.63 4.53 1b0aA1 ASP 117 HB2 0.12 0.01 -0.01 -0.04 2.71 2.78 1b0aA1 ASP 117 HB3 -0.06 0.12 0.07 -0.04 2.70 2.78 1b0aA1 LYS 118 H 0.20 0.41 -0.35 -0.55 8.42 8.13 1b0aA1 LYS 118 HA 0.16 0.57 0.97 -0.75 4.32 5.26 1b0aA1 LYS 118 HB2 0.10 -0.03 0.05 -0.04 1.87 1.95 1b0aA1 LYS 118 HB3 0.03 -0.16 -0.04 -0.04 1.79 1.58 1b0aA1 LYS 118 HG2 -0.01 0.22 -0.16 -0.04 1.46 1.48 1b0aA1 LYS 118 HG3 0.09 -0.13 -0.08 -0.04 1.46 1.30 1b0aA1 LYS 118 HD2 -0.04 -0.15 -0.11 -0.04 1.69 1.35 1b0aA1 LYS 118 HD3 -0.12 -0.07 -0.35 -0.04 1.68 1.10 1b0aA1 LYS 118 HE2 -0.50 0.05 0.03 -0.04 2.99 2.53 1b0aA1 LYS 118 HE3 -0.11 -0.08 0.06 -0.04 2.99 2.83 1b0aA1 ASP 119 H 0.11 0.23 -0.19 -0.55 8.40 7.99 1b0aA1 ASP 119 HA 0.06 0.07 0.51 -0.75 4.63 4.52 1b0aA1 ASP 119 HB2 0.11 0.11 0.05 -0.04 2.71 2.94 1b0aA1 ASP 119 HB3 0.09 0.25 0.30 -0.04 2.70 3.29 1b0aA1 VAL 120 H 0.03 0.53 0.27 -0.55 8.24 8.52 1b0aA1 VAL 120 HA 0.03 0.15 0.14 -0.75 4.13 3.70 1b0aA1 VAL 120 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 1b0aA1 VAL 120 HG13 0.04 0.07 -0.12 -0.04 0.97 0.92 1b0aA1 VAL 120 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1b0aA1 ASP 121 H -0.10 0.02 -0.41 -0.55 8.40 7.36 1b0aA1 ASP 121 HA -0.21 0.16 0.72 -0.75 4.63 4.54 1b0aA1 ASP 121 HB2 -0.31 0.02 0.06 -0.04 2.71 2.44 1b0aA1 ASP 121 HB3 -0.97 -0.08 -0.02 -0.04 2.70 1.58 1b0aA1 GLY 122 H -0.06 0.29 -0.14 -0.55 8.43 7.97 1b0aA1 GLY 122 HA2 0.05 0.20 0.11 -0.51 4.01 3.85 1b0aA1 GLY 122 HA3 -0.01 0.09 0.18 -0.51 4.01 3.77 1b0aA1 PHE 123 H 0.05 -0.03 -0.07 -0.55 8.34 7.74 1b0aA1 PHE 123 HA 0.03 0.16 0.42 -0.75 4.62 4.48 1b0aA1 PHE 123 HB2 0.04 -0.03 0.05 -0.04 3.15 3.17 1b0aA1 PHE 123 HB3 0.01 -0.00 -0.13 -0.04 3.06 2.89 1b0aA1 PHE 123 HD2 0.01 0.08 -0.10 -0.04 7.28 7.22 1b0aA1 PHE 123 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.31 1b0aA1 PHE 123 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 1b0aA1 HIS 124 H 0.29 0.03 0.01 -0.55 8.41 8.19 1b0aA1 HIS 124 HA 0.09 0.11 0.41 -0.75 4.63 4.48 1b0aA1 HIS 124 HB2 0.08 0.08 0.15 -0.04 3.26 3.54 1b0aA1 HIS 124 HB3 0.11 -0.16 0.12 -0.04 3.20 3.23 1b0aA1 HIS 124 HD2 0.01 0.28 0.10 -0.04 6.97 7.31 1b0aA1 HIS 124 HE1 0.02 0.00 0.06 -0.04 7.75 7.79 1b0aA1 PRO 125 HA 0.07 0.11 0.49 -0.51 4.44 4.61 1b0aA1 PRO 125 HB2 0.05 0.05 0.05 -0.04 2.28 2.38 1b0aA1 PRO 125 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1b0aA1 PRO 125 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 1b0aA1 PRO 125 HG3 -0.10 0.04 0.09 -0.04 2.03 2.02 1b0aA1 PRO 125 HD2 -0.59 0.10 0.26 -0.04 3.68 3.41 1b0aA1 PRO 125 HD3 -0.11 0.16 0.19 -0.04 3.65 3.85 1b0aA1 TYR 126 H 0.77 0.09 -0.38 -0.55 8.29 8.22 1b0aA1 TYR 126 HA 0.06 0.11 0.46 -0.75 4.56 4.44 1b0aA1 TYR 126 HB2 0.00 0.04 0.08 -0.04 3.06 3.14 1b0aA1 TYR 126 HB3 -0.20 -0.04 0.09 -0.04 2.98 2.79 1b0aA1 TYR 126 HD2 -0.08 -0.02 -0.10 -0.04 7.15 6.91 1b0aA1 TYR 126 HE2 -0.08 0.04 -0.05 -0.04 6.85 6.71 1b0aA1 ASN 127 H 0.21 0.15 -0.10 -0.55 8.53 8.25 1b0aA1 ASN 127 HA -0.03 0.05 0.45 -0.75 4.76 4.47 1b0aA1 ASN 127 HB2 0.12 0.03 -0.01 -0.04 2.88 2.98 1b0aA1 ASN 127 HB3 0.07 0.39 0.11 -0.04 2.79 3.32 1b0aA1 ASN 127 HD21 0.07 0.33 0.23 -0.04 7.03 7.63 1b0aA1 ASN 127 HD22 0.13 -0.15 0.11 -0.04 7.74 7.79 1b0aA1 VAL 128 H 0.07 0.22 -0.49 -0.55 8.24 7.49 1b0aA1 VAL 128 HA 0.03 0.10 0.47 -0.75 4.13 3.98 1b0aA1 VAL 128 HB 0.04 0.01 0.10 -0.04 2.12 2.23 1b0aA1 VAL 128 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 1b0aA1 VAL 128 HG23 0.09 0.08 -0.08 -0.04 0.95 0.99 1b0aA1 GLY 129 H -0.03 0.57 -0.08 -0.55 8.43 8.35 1b0aA1 GLY 129 HA2 -0.04 -0.00 0.41 -0.51 4.01 3.87 1b0aA1 GLY 129 HA3 -0.08 0.08 0.33 -0.51 4.01 3.83 1b0aA1 ARG 130 H -0.22 0.53 -0.22 -0.55 8.46 7.99 1b0aA1 ARG 130 HA -0.15 0.03 0.21 -0.75 4.34 3.67 1b0aA1 ARG 130 HB2 -0.16 -0.02 0.03 -0.04 1.90 1.71 1b0aA1 ARG 130 HB3 -0.11 0.30 -0.18 -0.04 1.80 1.76 1b0aA1 ARG 130 HG2 -0.80 0.12 0.06 -0.04 1.67 1.01 1b0aA1 ARG 130 HG3 -0.45 -0.07 -0.05 -0.04 1.67 1.05 1b0aA1 ARG 130 HD2 -0.22 -0.06 -0.03 -0.04 3.22 2.87 1b0aA1 ARG 130 HD3 -0.37 -0.07 -0.03 -0.04 3.22 2.71 1b0aA1 LEU 131 H -0.05 0.35 -0.52 -0.55 8.37 7.61 1b0aA1 LEU 131 HA -0.01 0.02 0.24 -0.75 4.35 3.84 1b0aA1 LEU 131 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 1b0aA1 LEU 131 HB3 -0.00 0.13 0.13 -0.04 1.64 1.86 1b0aA1 LEU 131 HG -0.00 -0.01 -0.32 -0.04 1.64 1.27 1b0aA1 LEU 131 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1b0aA1 LEU 131 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1b0aA1 CYS 132 H -0.03 0.42 -0.26 -0.55 8.50 8.08 1b0aA1 CYS 132 HA -0.01 -0.01 0.43 -0.75 4.58 4.24 1b0aA1 CYS 132 HB2 -0.02 0.13 0.16 -0.04 2.97 3.20 1b0aA1 CYS 132 HB3 -0.01 -0.08 0.05 -0.04 2.97 2.89 1b0aA1 GLN 133 H -0.04 0.54 -0.19 -0.55 8.47 8.23 1b0aA1 GLN 133 HA -0.01 0.08 0.54 -0.75 4.36 4.21 1b0aA1 GLN 133 HB2 -0.05 0.04 0.06 -0.04 2.15 2.15 1b0aA1 GLN 133 HB3 -0.03 -0.03 0.16 -0.04 2.02 2.08 1b0aA1 GLN 133 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.26 1b0aA1 GLN 133 HG3 -0.04 0.09 -0.03 -0.04 2.39 2.37 1b0aA1 GLN 133 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1b0aA1 GLN 133 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1b0aA1 ARG 134 H -0.01 0.33 -0.80 -0.55 8.46 7.42 1b0aA1 ARG 134 HA 0.00 0.06 0.26 -0.75 4.34 3.91 1b0aA1 ARG 134 HB2 0.00 -0.07 -0.29 -0.04 1.90 1.50 1b0aA1 ARG 134 HB3 0.01 0.01 0.13 -0.04 1.80 1.90 1b0aA1 ARG 134 HG2 0.02 0.01 0.13 -0.04 1.67 1.79 1b0aA1 ARG 134 HG3 0.01 0.01 0.05 -0.04 1.67 1.71 1b0aA1 ARG 134 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1b0aA1 ARG 134 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1b0aA1 ALA 135 H -0.02 0.35 -0.61 -0.55 8.40 7.57 1b0aA1 ALA 135 HA 0.00 0.16 0.77 -0.75 4.34 4.52 1b0aA1 ALA 135 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 1b0aA1 PRO 136 HA -0.01 -0.12 -0.02 -0.51 4.44 3.79 1b0aA1 PRO 136 HB2 0.03 0.08 -0.17 -0.04 2.28 2.18 1b0aA1 PRO 136 HB3 0.01 -0.04 -0.06 -0.04 2.02 1.89 1b0aA1 PRO 136 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 1b0aA1 PRO 136 HG3 0.02 0.02 -0.05 -0.04 2.03 1.98 1b0aA1 PRO 136 HD2 0.01 0.25 -0.24 -0.04 3.68 3.66 1b0aA1 PRO 136 HD3 0.00 0.07 -0.27 -0.04 3.65 3.41 1b0aA1 ARG 137 H 0.03 0.06 -0.13 -0.55 8.46 7.86 1b0aA1 ARG 137 HA 0.15 0.21 0.67 -0.75 4.34 4.61 1b0aA1 ARG 137 HB2 0.07 -0.07 0.16 -0.04 1.90 2.02 1b0aA1 ARG 137 HB3 0.09 0.01 0.10 -0.04 1.80 1.96 1b0aA1 ARG 137 HG2 -0.00 0.12 -0.16 -0.04 1.67 1.59 1b0aA1 ARG 137 HG3 0.10 -0.09 -0.05 -0.04 1.67 1.59 1b0aA1 ARG 137 HD2 0.06 0.10 -0.04 -0.04 3.22 3.30 1b0aA1 ARG 137 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 1b0aA1 LEU 138 H 0.13 0.10 0.07 -0.55 8.37 8.13 1b0aA1 LEU 138 HA 0.10 0.11 0.58 -0.75 4.35 4.39 1b0aA1 LEU 138 HB2 0.12 -0.06 0.13 -0.04 1.64 1.78 1b0aA1 LEU 138 HB3 0.08 0.05 -0.11 -0.04 1.64 1.62 1b0aA1 LEU 138 HG 0.37 -0.05 -0.07 -0.04 1.64 1.84 1b0aA1 LEU 138 HD13 0.17 0.08 -0.35 -0.04 0.93 0.80 1b0aA1 LEU 138 HD23 0.09 0.01 -0.08 -0.04 0.89 0.88 1b0aA1 ARG 139 H 0.04 0.18 0.05 -0.55 8.46 8.17 1b0aA1 ARG 139 HA 0.03 0.19 0.70 -0.75 4.34 4.50 1b0aA1 ARG 139 HB2 0.02 -0.03 -0.05 -0.04 1.90 1.80 1b0aA1 ARG 139 HB3 0.02 0.00 -0.03 -0.04 1.80 1.75 1b0aA1 ARG 139 HG2 0.02 -0.01 -0.13 -0.04 1.67 1.51 1b0aA1 ARG 139 HG3 0.04 0.01 -0.38 -0.04 1.67 1.30 1b0aA1 ARG 139 HD2 0.03 0.11 -0.12 -0.04 3.22 3.20 1b0aA1 ARG 139 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 1b0aA1 PRO 140 HA -0.03 0.32 0.56 -0.51 4.44 4.78 1b0aA1 PRO 140 HB2 0.03 -0.11 0.08 -0.04 2.28 2.24 1b0aA1 PRO 140 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 1b0aA1 PRO 140 HG2 0.06 -0.04 0.08 -0.04 2.03 2.09 1b0aA1 PRO 140 HG3 0.08 0.40 0.14 -0.04 2.03 2.61 1b0aA1 PRO 140 HD2 0.03 0.05 0.16 -0.04 3.68 3.87 1b0aA1 PRO 140 HD3 0.04 0.23 0.18 -0.04 3.65 4.06 1b0aA1 CYS 141 H -0.07 0.37 0.24 -0.55 8.50 8.49 1b0aA1 CYS 141 HA -0.01 0.12 0.30 -0.75 4.58 4.23 1b0aA1 CYS 141 HB2 -0.07 -0.12 0.19 -0.04 2.97 2.93 1b0aA1 CYS 141 HB3 -0.03 0.08 0.10 -0.04 2.97 3.08 1b0aA1 THR 142 H -0.00 0.13 -0.03 -0.55 8.28 7.82 1b0aA1 THR 142 HA 0.00 0.02 0.35 -0.75 4.39 4.01 1b0aA1 THR 142 HB 0.02 0.14 0.08 -0.04 4.32 4.52 1b0aA1 THR 142 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 1b0aA1 PRO 143 HA 0.01 -0.01 0.34 -0.51 4.44 4.27 1b0aA1 PRO 143 HB2 0.01 0.14 -0.08 -0.04 2.28 2.31 1b0aA1 PRO 143 HB3 0.01 0.03 -0.17 -0.04 2.02 1.85 1b0aA1 PRO 143 HG2 0.03 0.07 -0.09 -0.04 2.03 2.00 1b0aA1 PRO 143 HG3 0.02 -0.03 -0.00 -0.04 2.03 1.98 1b0aA1 PRO 143 HD2 0.02 0.26 -0.30 -0.04 3.68 3.61 1b0aA1 PRO 143 HD3 0.03 0.06 0.10 -0.04 3.65 3.79 1b0aA1 ARG 144 H 0.01 0.57 -0.26 -0.55 8.46 8.22 1b0aA1 ARG 144 HA 0.00 0.03 0.30 -0.75 4.34 3.92 1b0aA1 ARG 144 HB2 0.01 0.03 -0.09 -0.04 1.90 1.80 1b0aA1 ARG 144 HB3 0.01 0.11 -0.06 -0.04 1.80 1.82 1b0aA1 ARG 144 HG2 0.01 0.04 -0.11 -0.04 1.67 1.57 1b0aA1 ARG 144 HG3 0.01 -0.05 -0.22 -0.04 1.67 1.37 1b0aA1 ARG 144 HD2 0.01 -0.09 0.06 -0.04 3.22 3.15 1b0aA1 ARG 144 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1b0aA1 GLY 145 H 0.01 0.52 -0.29 -0.55 8.43 8.11 1b0aA1 GLY 145 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 1b0aA1 GLY 145 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 1b0aA1 ILE 146 H 0.01 0.46 -0.24 -0.55 8.25 7.92 1b0aA1 ILE 146 HA 0.01 -0.03 0.34 -0.75 4.18 3.74 1b0aA1 ILE 146 HB -0.00 0.20 0.10 -0.04 1.89 2.15 1b0aA1 ILE 146 HG12 0.01 -0.10 -0.05 -0.04 1.49 1.31 1b0aA1 ILE 146 HG13 0.01 0.27 0.02 -0.04 1.21 1.46 1b0aA1 ILE 146 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1b0aA1 ILE 146 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 1b0aA1 VAL 147 H -0.00 0.44 -0.23 -0.55 8.24 7.89 1b0aA1 VAL 147 HA -0.02 0.03 0.35 -0.75 4.13 3.74 1b0aA1 VAL 147 HB -0.00 0.14 0.10 -0.04 2.12 2.31 1b0aA1 VAL 147 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 1b0aA1 VAL 147 HG23 -0.02 0.06 -0.07 -0.04 0.95 0.89 1b0aA1 THR 148 H 0.01 0.49 -0.21 -0.55 8.28 8.02 1b0aA1 THR 148 HA 0.02 0.03 0.32 -0.75 4.39 4.01 1b0aA1 THR 148 HB 0.03 0.13 0.11 -0.04 4.32 4.55 1b0aA1 THR 148 HG23 0.03 -0.03 -0.06 -0.04 1.22 1.12 1b0aA1 LEU 149 H 0.03 0.40 -0.32 -0.55 8.37 7.93 1b0aA1 LEU 149 HA 0.11 -0.03 0.29 -0.75 4.35 3.96 1b0aA1 LEU 149 HB2 0.00 0.26 0.14 -0.04 1.64 2.00 1b0aA1 LEU 149 HB3 -0.00 -0.06 -0.07 -0.04 1.64 1.46 1b0aA1 LEU 149 HG 0.03 0.28 0.01 -0.04 1.64 1.92 1b0aA1 LEU 149 HD13 0.00 -0.04 -0.10 -0.04 0.93 0.75 1b0aA1 LEU 149 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 1b0aA1 LEU 150 H 0.00 0.44 -0.20 -0.55 8.37 8.07 1b0aA1 LEU 150 HA -0.03 -0.01 0.27 -0.75 4.35 3.82 1b0aA1 LEU 150 HB2 -0.02 0.17 0.12 -0.04 1.64 1.87 1b0aA1 LEU 150 HB3 -0.05 -0.00 -0.01 -0.04 1.64 1.54 1b0aA1 LEU 150 HG -0.03 0.11 0.03 -0.04 1.64 1.70 1b0aA1 LEU 150 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1b0aA1 LEU 150 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.65 1b0aA1 GLU 151 H 0.03 0.44 -0.28 -0.55 8.60 8.24 1b0aA1 GLU 151 HA 0.02 0.03 0.45 -0.75 4.29 4.04 1b0aA1 GLU 151 HB2 0.03 0.12 0.22 -0.04 2.09 2.42 1b0aA1 GLU 151 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 1b0aA1 GLU 151 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1b0aA1 GLU 151 HG3 0.01 0.14 0.01 -0.04 2.34 2.47 1b0aA1 ARG 152 H 0.07 0.66 0.03 -0.55 8.46 8.67 1b0aA1 ARG 152 HA -0.00 0.01 0.36 -0.75 4.34 3.96 1b0aA1 ARG 152 HB2 0.16 0.08 0.05 -0.04 1.90 2.15 1b0aA1 ARG 152 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.76 1b0aA1 ARG 152 HG2 0.05 0.28 0.10 -0.04 1.67 2.06 1b0aA1 ARG 152 HG3 0.05 -0.11 -0.02 -0.04 1.67 1.54 1b0aA1 ARG 152 HD2 0.00 -0.04 0.03 -0.04 3.22 3.16 1b0aA1 ARG 152 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1b0aA1 TYR 153 H 0.18 0.28 -0.70 -0.55 8.29 7.50 1b0aA1 TYR 153 HA 0.04 0.14 0.85 -0.75 4.56 4.85 1b0aA1 TYR 153 HB2 -0.06 0.09 -0.01 -0.04 3.06 3.05 1b0aA1 TYR 153 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.96 1b0aA1 TYR 153 HD2 0.21 0.11 -0.07 -0.04 7.15 7.35 1b0aA1 TYR 153 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.87 1b0aA1 ASN 154 H 0.03 0.56 -0.16 -0.55 8.53 8.42 1b0aA1 ASN 154 HA 0.02 0.04 0.36 -0.75 4.76 4.43 1b0aA1 ASN 154 HB2 0.04 0.13 0.07 -0.04 2.88 3.08 1b0aA1 ASN 154 HB3 0.02 -0.08 0.17 -0.04 2.79 2.86 1b0aA1 ASN 154 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1b0aA1 ASN 154 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.63 1b0aA1 ILE 155 H -0.00 0.44 0.06 -0.55 8.25 8.19 1b0aA1 ILE 155 HA -0.06 0.15 0.81 -0.75 4.18 4.33 1b0aA1 ILE 155 HB -0.07 -0.04 0.04 -0.04 1.89 1.78 1b0aA1 ILE 155 HG12 -0.11 0.03 -0.26 -0.04 1.49 1.11 1b0aA1 ILE 155 HG13 -0.26 -0.12 -0.07 -0.04 1.21 0.72 1b0aA1 ILE 155 HG23 -0.11 -0.01 -0.24 -0.04 0.93 0.52 1b0aA1 ILE 155 HD13 -0.63 0.03 -0.13 -0.04 0.88 0.11 1b0aA1 ASP 156 H 0.00 0.20 0.08 -0.55 8.40 8.13 1b0aA1 ASP 156 HA 0.08 0.03 0.55 -0.75 4.63 4.54 1b0aA1 ASP 156 HB2 0.04 0.02 0.10 -0.04 2.71 2.84 1b0aA1 ASP 156 HB3 0.04 0.03 0.17 -0.04 2.70 2.91 1b0aA1 THR 157 H 0.00 0.21 0.20 -0.55 8.28 8.14 1b0aA1 THR 157 HA -0.06 0.07 0.44 -0.75 4.39 4.08 1b0aA1 THR 157 HB -0.22 -0.03 -0.05 -0.04 4.32 3.98 1b0aA1 THR 157 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.03 1b0aA1 PHE 158 H 0.18 -0.03 -0.09 -0.55 8.34 7.86 1b0aA1 PHE 158 HA -0.00 0.19 0.60 -0.75 4.62 4.67 1b0aA1 PHE 158 HB2 -0.00 -0.07 0.11 -0.04 3.15 3.15 1b0aA1 PHE 158 HB3 0.00 -0.01 0.03 -0.04 3.06 3.04 1b0aA1 PHE 158 HD2 -0.00 -0.08 0.05 -0.04 7.28 7.21 1b0aA1 PHE 158 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 1b0aA1 PHE 158 HZ 0.00 0.03 -0.03 -0.04 7.32 7.28 1b0aA1 GLY 159 H 0.07 0.83 0.40 -0.55 8.43 9.19 1b0aA1 GLY 159 HA2 0.05 -0.04 0.38 -0.51 4.01 3.90 1b0aA1 GLY 159 HA3 0.07 0.07 0.60 -0.51 4.01 4.23 1b0aA1 LEU 160 H -0.00 0.42 -0.33 -0.55 8.37 7.91 1b0aA1 LEU 160 HA 0.00 0.07 0.47 -0.75 4.35 4.13 1b0aA1 LEU 160 HB2 -0.04 0.13 0.03 -0.04 1.64 1.72 1b0aA1 LEU 160 HB3 -0.02 -0.12 -0.15 -0.04 1.64 1.32 1b0aA1 LEU 160 HG -0.01 0.15 -0.16 -0.04 1.64 1.58 1b0aA1 LEU 160 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.70 1b0aA1 LEU 160 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1b0aA1 ASN 161 H -0.00 0.17 0.20 -0.55 8.53 8.35 1b0aA1 ASN 161 HA -0.00 0.17 0.89 -0.75 4.76 5.07 1b0aA1 ASN 161 HB2 0.00 0.06 0.12 -0.04 2.88 3.01 1b0aA1 ASN 161 HB3 -0.00 -0.01 0.27 -0.04 2.79 3.01 1b0aA1 ASN 161 HD21 -0.00 -0.05 -0.15 -0.04 7.03 6.78 1b0aA1 ASN 161 HD22 -0.01 0.14 -0.15 -0.04 7.74 7.68 1b0aA1 ALA 162 H -0.01 0.49 0.12 -0.55 8.40 8.45 1b0aA1 ALA 162 HA -0.00 0.21 1.12 -0.75 4.34 4.91 1b0aA1 ALA 162 HB3 -0.02 -0.01 -0.12 -0.04 1.41 1.22 1b0aA1 VAL 163 H 0.01 0.58 0.36 -0.55 8.24 8.64 1b0aA1 VAL 163 HA 0.00 0.25 1.02 -0.75 4.13 4.65 1b0aA1 VAL 163 HB 0.03 -0.03 0.09 -0.04 2.12 2.16 1b0aA1 VAL 163 HG13 0.02 -0.05 -0.24 -0.04 0.97 0.66 1b0aA1 VAL 163 HG23 0.04 0.05 -0.22 -0.04 0.95 0.78 1b0aA1 VAL 164 H -0.00 0.72 0.33 -0.55 8.24 8.73 1b0aA1 VAL 164 HA 0.02 0.25 1.01 -0.75 4.13 4.65 1b0aA1 VAL 164 HB 0.01 -0.05 0.24 -0.04 2.12 2.28 1b0aA1 VAL 164 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 1b0aA1 VAL 164 HG23 0.00 0.03 -0.24 -0.04 0.95 0.71 1b0aA1 ILE 165 H 0.04 0.40 0.11 -0.55 8.25 8.25 1b0aA1 ILE 165 HA 0.04 0.06 0.65 -0.75 4.18 4.18 1b0aA1 ILE 165 HB 0.09 -0.18 0.23 -0.04 1.89 2.00 1b0aA1 ILE 165 HG12 0.16 0.03 -0.07 -0.04 1.49 1.57 1b0aA1 ILE 165 HG13 0.09 0.03 -0.13 -0.04 1.21 1.16 1b0aA1 ILE 165 HG23 0.18 0.01 -0.12 -0.04 0.93 0.96 1b0aA1 ILE 165 HD13 0.08 0.01 -0.14 -0.04 0.88 0.78 1b0aA1 GLY 166 H 0.03 0.59 0.13 -0.55 8.43 8.63 1b0aA1 GLY 166 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 1b0aA1 GLY 166 HA3 0.02 -0.01 0.49 -0.51 4.01 3.99 1b0aA1 ALA 167 H 0.03 0.12 0.10 -0.55 8.40 8.11 1b0aA1 ALA 167 HA 0.04 0.01 0.26 -0.75 4.34 3.89 1b0aA1 ALA 167 HB3 0.13 0.07 -0.03 -0.04 1.41 1.54 1b0aA1 SER 168 H 0.01 -0.12 -0.06 -0.55 8.46 7.74 1b0aA1 SER 168 HA -0.01 0.30 0.74 -0.75 4.49 4.77 1b0aA1 SER 168 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 1b0aA1 SER 168 HB3 -0.01 0.21 0.05 -0.04 3.93 4.14 1b0aA1 ASN 169 H -0.02 0.20 0.17 -0.55 8.53 8.33 1b0aA1 ASN 169 HA 0.00 0.14 0.38 -0.75 4.76 4.53 1b0aA1 ASN 169 HB2 -0.06 -0.06 0.12 -0.04 2.88 2.84 1b0aA1 ASN 169 HB3 -0.05 0.10 -0.00 -0.04 2.79 2.80 1b0aA1 ASN 169 HD21 -0.04 0.02 0.02 -0.04 7.03 7.00 1b0aA1 ASN 169 HD22 -0.07 0.01 0.02 -0.04 7.74 7.65 1b0aA1 ILE 170 H -0.00 -0.04 -0.15 -0.55 8.25 7.50 1b0aA1 ILE 170 HA 0.11 0.28 0.67 -0.75 4.18 4.49 1b0aA1 ILE 170 HB 0.10 0.04 -0.00 -0.04 1.89 1.98 1b0aA1 ILE 170 HG12 -0.00 -0.10 0.04 -0.04 1.49 1.39 1b0aA1 ILE 170 HG13 0.02 -0.05 -0.10 -0.04 1.21 1.04 1b0aA1 ILE 170 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 1b0aA1 ILE 170 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 1b0aA1 VAL 171 H 0.02 -0.11 -0.29 -0.55 8.24 7.30 1b0aA1 VAL 171 HA 0.03 0.31 0.88 -0.75 4.13 4.59 1b0aA1 VAL 171 HB 0.01 -0.14 0.07 -0.04 2.12 2.02 1b0aA1 VAL 171 HG13 0.02 0.02 -0.21 -0.04 0.97 0.75 1b0aA1 VAL 171 HG23 0.02 0.00 -0.24 -0.04 0.95 0.69 1b0aA1 GLY 172 H 0.01 -0.03 0.09 -0.55 8.43 7.96 1b0aA1 GLY 172 HA2 0.02 0.11 0.28 -0.51 4.01 3.91 1b0aA1 GLY 172 HA3 0.02 -0.26 0.42 -0.51 4.01 3.68 1b0aA1 ARG 173 H 0.02 0.51 -0.12 -0.55 8.46 8.32 1b0aA1 ARG 173 HA 0.02 0.02 0.41 -0.75 4.34 4.04 1b0aA1 ARG 173 HB2 0.02 0.12 -0.05 -0.04 1.90 1.95 1b0aA1 ARG 173 HB3 0.02 0.04 -0.07 -0.04 1.80 1.74 1b0aA1 ARG 173 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 1b0aA1 ARG 173 HG3 0.03 -0.15 -0.22 -0.04 1.67 1.28 1b0aA1 ARG 173 HD2 0.01 -0.06 -0.21 -0.04 3.22 2.91 1b0aA1 ARG 173 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1b0aA1 PRO 174 HA 0.02 0.08 0.42 -0.51 4.44 4.46 1b0aA1 PRO 174 HB2 0.03 0.03 -0.09 -0.04 2.28 2.21 1b0aA1 PRO 174 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 1b0aA1 PRO 174 HG2 0.06 0.14 -0.08 -0.04 2.03 2.11 1b0aA1 PRO 174 HG3 0.04 0.03 -0.00 -0.04 2.03 2.05 1b0aA1 PRO 174 HD2 0.03 0.07 -0.51 -0.04 3.68 3.22 1b0aA1 PRO 174 HD3 0.03 0.06 -0.06 -0.04 3.65 3.64 1b0aA1 MET 175 H 0.02 0.44 -0.48 -0.55 8.47 7.90 1b0aA1 MET 175 HA 0.00 0.01 0.28 -0.75 4.52 4.06 1b0aA1 MET 175 HB2 0.01 0.13 -0.09 -0.04 2.15 2.17 1b0aA1 MET 175 HB3 0.01 0.09 0.05 -0.04 2.03 2.14 1b0aA1 MET 175 HG2 0.01 -0.09 -0.13 -0.04 2.63 2.37 1b0aA1 MET 175 HG3 -0.00 0.02 -0.16 -0.04 2.56 2.38 1b0aA1 MET 175 HE3 -0.01 0.03 -0.06 -0.04 2.10 2.01 1b0aA1 SER 176 H 0.01 0.42 -0.18 -0.55 8.46 8.17 1b0aA1 SER 176 HA -0.00 0.01 0.30 -0.75 4.49 4.05 1b0aA1 SER 176 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.86 1b0aA1 SER 176 HB3 0.01 -0.05 0.05 -0.04 3.93 3.89 1b0aA1 MET 177 H 0.00 0.36 -0.11 -0.55 8.47 8.17 1b0aA1 MET 177 HA -0.00 0.04 0.38 -0.75 4.52 4.18 1b0aA1 MET 177 HB2 0.00 0.06 0.09 -0.04 2.15 2.27 1b0aA1 MET 177 HB3 -0.00 0.10 -0.11 -0.04 2.03 1.97 1b0aA1 MET 177 HG2 0.01 0.03 0.06 -0.04 2.63 2.68 1b0aA1 MET 177 HG3 0.00 -0.01 -0.02 -0.04 2.56 2.49 1b0aA1 MET 177 HE3 0.01 -0.03 -0.04 -0.04 2.10 2.00 1b0aA1 GLU 178 H -0.00 0.49 -0.35 -0.55 8.60 8.18 1b0aA1 GLU 178 HA -0.01 0.07 0.32 -0.75 4.29 3.91 1b0aA1 GLU 178 HB2 -0.00 0.09 0.03 -0.04 2.09 2.17 1b0aA1 GLU 178 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 1b0aA1 GLU 178 HG2 -0.01 -0.05 -0.27 -0.04 2.34 1.97 1b0aA1 GLU 178 HG3 -0.02 0.00 -0.10 -0.04 2.34 2.19 1b0aA1 LEU 179 H -0.02 0.40 -0.25 -0.55 8.37 7.96 1b0aA1 LEU 179 HA -0.07 0.08 0.46 -0.75 4.35 4.07 1b0aA1 LEU 179 HB2 -0.03 0.07 0.08 -0.04 1.64 1.72 1b0aA1 LEU 179 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.41 1b0aA1 LEU 179 HG -0.02 0.16 -0.06 -0.04 1.64 1.67 1b0aA1 LEU 179 HD13 -0.02 -0.04 -0.22 -0.04 0.93 0.61 1b0aA1 LEU 179 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 1b0aA1 LEU 180 H -0.03 0.51 -0.11 -0.55 8.37 8.21 1b0aA1 LEU 180 HA -0.03 0.14 0.59 -0.75 4.35 4.29 1b0aA1 LEU 180 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 1b0aA1 LEU 180 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 1b0aA1 LEU 180 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1b0aA1 LEU 180 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1b0aA1 LEU 180 HD23 -0.00 0.05 0.12 -0.04 0.89 1.02 1b0aA1 LEU 181 H -0.03 0.44 -0.15 -0.55 8.37 8.09 1b0aA1 LEU 181 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1b0aA1 LEU 181 HB2 -0.01 0.13 0.16 -0.04 1.64 1.88 1b0aA1 LEU 181 HB3 -0.02 0.12 0.04 -0.04 1.64 1.74 1b0aA1 LEU 181 HG 0.02 -0.01 0.10 -0.04 1.64 1.71 1b0aA1 LEU 181 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1b0aA1 LEU 181 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 1b0aA1 ALA 182 H -0.12 0.13 -0.98 -0.55 8.40 6.88 1b0aA1 ALA 182 HA -0.33 0.14 0.72 -0.75 4.34 4.11 1b0aA1 ALA 182 HB3 -0.21 0.00 0.04 -0.04 1.41 1.20 1b0aA1 GLY 183 H -0.16 0.51 -0.25 -0.55 8.43 7.98 1b0aA1 GLY 183 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1b0aA1 GLY 183 HA3 -0.28 -0.02 0.50 -0.51 4.01 3.70 1b0aA1 CYS 184 H -0.12 0.43 0.09 -0.55 8.50 8.35 1b0aA1 CYS 184 HA -0.04 0.20 0.89 -0.75 4.58 4.87 1b0aA1 CYS 184 HB2 -0.06 -0.11 -0.16 -0.04 2.97 2.61 1b0aA1 CYS 184 HB3 -0.04 -0.05 -0.10 -0.04 2.97 2.74 1b0aA1 THR 185 H -0.01 0.65 0.23 -0.55 8.28 8.60 1b0aA1 THR 185 HA 0.00 0.06 0.64 -0.75 4.39 4.34 1b0aA1 THR 185 HB 0.01 -0.07 0.23 -0.04 4.32 4.45 1b0aA1 THR 185 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1b0aA1 THR 186 H -0.00 0.20 0.12 -0.55 8.28 8.05 1b0aA1 THR 186 HA -0.01 0.27 0.72 -0.75 4.39 4.62 1b0aA1 THR 186 HB -0.00 -0.03 0.04 -0.04 4.32 4.29 1b0aA1 THR 186 HG23 -0.00 -0.06 -0.17 -0.04 1.22 0.95 1b0aA1 THR 187 H -0.00 0.43 0.28 -0.55 8.28 8.44 1b0aA1 THR 187 HA -0.01 0.13 0.77 -0.75 4.39 4.52 1b0aA1 THR 187 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 1b0aA1 THR 187 HG23 -0.07 -0.03 -0.11 -0.04 1.22 0.97 1b0aA1 VAL 188 H -0.03 0.24 0.10 -0.55 8.24 8.00 1b0aA1 VAL 188 HA -0.02 0.19 1.14 -0.75 4.13 4.69 1b0aA1 VAL 188 HB 0.02 0.02 0.12 -0.04 2.12 2.24 1b0aA1 VAL 188 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1b0aA1 VAL 188 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1b0aA1 THR 189 H -0.05 0.51 0.27 -0.55 8.28 8.46 1b0aA1 THR 189 HA -0.34 0.19 0.83 -0.75 4.39 4.32 1b0aA1 THR 189 HB -0.13 0.00 0.10 -0.04 4.32 4.26 1b0aA1 THR 189 HG23 -0.22 0.02 -0.17 -0.04 1.22 0.81 1b0aA1 HIS 190 H -0.41 0.14 0.10 -0.55 8.41 7.70 1b0aA1 HIS 190 HA -0.02 0.14 0.41 -0.75 4.63 4.42 1b0aA1 HIS 190 HB2 -0.07 -0.18 0.23 -0.04 3.26 3.21 1b0aA1 HIS 190 HB3 -0.01 0.19 -0.03 -0.04 3.20 3.32 1b0aA1 HIS 190 HD2 0.04 0.08 -0.22 -0.04 6.97 6.83 1b0aA1 HIS 190 HE1 0.28 0.06 -0.09 -0.04 7.75 7.97 1b0aA1 ARG 191 H 0.02 0.19 0.16 -0.55 8.46 8.27 1b0aA1 ARG 191 HA -0.01 0.19 0.62 -0.75 4.34 4.39 1b0aA1 ARG 191 HB2 -0.20 0.06 0.09 -0.04 1.90 1.81 1b0aA1 ARG 191 HB3 -0.18 0.01 0.11 -0.04 1.80 1.70 1b0aA1 ARG 191 HG2 -0.66 -0.04 0.10 -0.04 1.67 1.03 1b0aA1 ARG 191 HG3 -1.36 0.05 -0.14 -0.04 1.67 0.17 1b0aA1 ARG 191 HD2 -0.46 0.03 -0.04 -0.04 3.22 2.71 1b0aA1 ARG 191 HD3 -0.26 0.01 0.02 -0.04 3.22 2.94 1b0aA1 PHE 192 H 0.27 0.03 -0.02 -0.55 8.34 8.07 1b0aA1 PHE 192 HA 0.10 0.18 0.55 -0.75 4.62 4.70 1b0aA1 PHE 192 HB2 0.35 -0.02 0.01 -0.04 3.15 3.45 1b0aA1 PHE 192 HB3 0.12 0.05 0.09 -0.04 3.06 3.28 1b0aA1 PHE 192 HD2 -0.10 0.03 0.01 -0.04 7.28 7.18 1b0aA1 PHE 192 HE2 -0.06 0.02 -0.00 -0.04 7.38 7.30 1b0aA1 PHE 192 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 1b0aA1 THR 193 H 0.08 -0.02 -0.60 -0.55 8.28 7.19 1b0aA1 THR 193 HA 0.02 0.04 0.31 -0.75 4.39 4.00 1b0aA1 THR 193 HB -0.00 0.13 0.04 -0.04 4.32 4.45 1b0aA1 THR 193 HG23 -0.01 -0.01 -0.28 -0.04 1.22 0.88 1b0aA1 LYS 194 H 0.08 0.16 0.17 -0.55 8.42 8.29 1b0aA1 LYS 194 HA 0.06 0.12 0.82 -0.75 4.32 4.57 1b0aA1 LYS 194 HB2 0.05 -0.00 0.13 -0.04 1.87 2.01 1b0aA1 LYS 194 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 1b0aA1 LYS 194 HG2 0.07 0.03 -0.01 -0.04 1.46 1.51 1b0aA1 LYS 194 HG3 0.09 0.13 0.04 -0.04 1.46 1.67 1b0aA1 LYS 194 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 1b0aA1 LYS 194 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1b0aA1 LYS 194 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1b0aA1 LYS 194 HE3 0.06 0.03 0.02 -0.04 2.99 3.05 1b0aA1 ASN 195 H 0.02 0.17 0.13 -0.55 8.53 8.30 1b0aA1 ASN 195 HA -0.05 -0.00 0.38 -0.75 4.76 4.33 1b0aA1 ASN 195 HB2 -0.06 0.03 -0.12 -0.04 2.88 2.69 1b0aA1 ASN 195 HB3 -0.07 0.17 0.16 -0.04 2.79 3.01 1b0aA1 ASN 195 HD21 -0.13 0.05 0.01 -0.04 7.03 6.92 1b0aA1 ASN 195 HD22 -0.24 0.06 0.02 -0.04 7.74 7.54 1b0aA1 LEU 196 H 0.02 0.18 -0.05 -0.55 8.37 7.97 1b0aA1 LEU 196 HA 0.18 0.11 0.30 -0.75 4.35 4.18 1b0aA1 LEU 196 HB2 0.12 0.09 -0.01 -0.04 1.64 1.79 1b0aA1 LEU 196 HB3 0.10 -0.00 0.04 -0.04 1.64 1.75 1b0aA1 LEU 196 HG 0.21 0.01 -0.28 -0.04 1.64 1.54 1b0aA1 LEU 196 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.96 1b0aA1 LEU 196 HD23 0.30 0.02 -0.07 -0.04 0.89 1.10 1b0aA1 ARG 197 H -0.36 0.06 -0.19 -0.55 8.46 7.42 1b0aA1 ARG 197 HA -0.78 0.08 0.33 -0.75 4.34 3.20 1b0aA1 ARG 197 HB2 -1.63 -0.01 0.07 -0.04 1.90 0.29 1b0aA1 ARG 197 HB3 -0.56 -0.03 0.01 -0.04 1.80 1.18 1b0aA1 ARG 197 HG2 -0.54 0.07 -0.21 -0.04 1.67 0.95 1b0aA1 ARG 197 HG3 -1.45 0.01 0.02 -0.04 1.67 0.21 1b0aA1 ARG 197 HD2 -0.87 -0.03 -0.02 -0.04 3.22 2.26 1b0aA1 ARG 197 HD3 -0.43 -0.02 -0.04 -0.04 3.22 2.70 1b0aA1 HIS 198 H -0.11 0.14 -0.44 -0.55 8.41 7.46 1b0aA1 HIS 198 HA -0.20 0.09 0.34 -0.75 4.63 4.11 1b0aA1 HIS 198 HB2 -0.20 -0.07 0.08 -0.04 3.26 3.03 1b0aA1 HIS 198 HB3 -0.32 0.20 0.16 -0.04 3.20 3.20 1b0aA1 HIS 198 HD2 -0.13 -0.01 -0.01 -0.04 6.97 6.77 1b0aA1 HIS 198 HE1 -0.16 0.01 -0.07 -0.04 7.75 7.49 1b0aA1 HIS 199 H -0.03 0.23 -0.09 -0.55 8.41 7.99 1b0aA1 HIS 199 HA -0.12 0.08 0.34 -0.75 4.63 4.17 1b0aA1 HIS 199 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 1b0aA1 HIS 199 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.09 1b0aA1 HIS 199 HD2 0.02 0.04 -0.05 -0.04 6.97 6.94 1b0aA1 HIS 199 HE1 0.05 0.01 -0.02 -0.04 7.75 7.74 1b0aA1 VAL 200 H 0.03 0.39 -0.25 -0.55 8.24 7.85 1b0aA1 VAL 200 HA 0.05 -0.02 0.38 -0.75 4.13 3.78 1b0aA1 VAL 200 HB 0.06 0.11 0.02 -0.04 2.12 2.28 1b0aA1 VAL 200 HG13 0.17 0.01 -0.21 -0.04 0.97 0.90 1b0aA1 VAL 200 HG23 0.17 -0.00 -0.06 -0.04 0.95 1.01 1b0aA1 GLU 201 H -0.13 0.32 -0.32 -0.55 8.60 7.93 1b0aA1 GLU 201 HA -0.05 0.15 0.33 -0.75 4.29 3.96 1b0aA1 GLU 201 HB2 -0.17 0.00 0.14 -0.04 2.09 2.02 1b0aA1 GLU 201 HB3 -0.24 0.25 0.18 -0.04 1.99 2.15 1b0aA1 GLU 201 HG2 -0.11 0.02 -0.20 -0.04 2.34 2.01 1b0aA1 GLU 201 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.25 1b0aA1 ASN 202 H -0.12 0.21 -0.35 -0.55 8.53 7.72 1b0aA1 ASN 202 HA -0.06 0.19 0.84 -0.75 4.76 4.99 1b0aA1 ASN 202 HB2 -0.09 0.02 -0.04 -0.04 2.88 2.72 1b0aA1 ASN 202 HB3 -0.06 -0.03 0.07 -0.04 2.79 2.72 1b0aA1 ASN 202 HD21 -0.13 -0.05 -0.07 -0.04 7.03 6.74 1b0aA1 ASN 202 HD22 -0.08 0.04 -0.03 -0.04 7.74 7.62 1b0aA1 ALA 203 H -0.02 0.18 -0.13 -0.55 8.40 7.88 1b0aA1 ALA 203 HA -0.00 0.08 0.48 -0.75 4.34 4.15 1b0aA1 ALA 203 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1b0aA1 ASP 204 H -0.00 0.57 0.43 -0.55 8.40 8.85 1b0aA1 ASP 204 HA 0.00 0.16 0.63 -0.75 4.63 4.67 1b0aA1 ASP 204 HB2 -0.00 -0.10 0.09 -0.04 2.71 2.66 1b0aA1 ASP 204 HB3 0.00 0.03 0.07 -0.04 2.70 2.77 1b0aA1 LEU 205 H -0.00 0.35 0.11 -0.55 8.37 8.28 1b0aA1 LEU 205 HA -0.01 0.12 0.89 -0.75 4.35 4.61 1b0aA1 LEU 205 HB2 -0.02 0.08 -0.13 -0.04 1.64 1.53 1b0aA1 LEU 205 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1b0aA1 LEU 205 HG -0.02 -0.04 -0.31 -0.04 1.64 1.24 1b0aA1 LEU 205 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.86 1b0aA1 LEU 205 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 1b0aA1 LEU 206 H 0.01 0.85 0.31 -0.55 8.37 8.99 1b0aA1 LEU 206 HA 0.02 0.20 1.03 -0.75 4.35 4.85 1b0aA1 LEU 206 HB2 0.03 0.09 -0.08 -0.04 1.64 1.64 1b0aA1 LEU 206 HB3 0.02 -0.14 0.05 -0.04 1.64 1.53 1b0aA1 LEU 206 HG 0.05 -0.15 -0.06 -0.04 1.64 1.44 1b0aA1 LEU 206 HD13 0.05 0.06 0.02 -0.04 0.93 1.02 1b0aA1 LEU 206 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.80 1b0aA1 ILE 207 H 0.03 0.34 0.21 -0.55 8.25 8.28 1b0aA1 ILE 207 HA 0.02 0.22 0.86 -0.75 4.18 4.53 1b0aA1 ILE 207 HB 0.01 0.00 0.13 -0.04 1.89 1.99 1b0aA1 ILE 207 HG12 0.00 0.08 -0.00 -0.04 1.49 1.53 1b0aA1 ILE 207 HG13 -0.00 0.00 -0.66 -0.04 1.21 0.51 1b0aA1 ILE 207 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1b0aA1 ILE 207 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.68 1b0aA1 VAL 208 H 0.03 0.47 0.25 -0.55 8.24 8.44 1b0aA1 VAL 208 HA 0.06 0.17 0.91 -0.75 4.13 4.51 1b0aA1 VAL 208 HB 0.05 -0.17 0.16 -0.04 2.12 2.12 1b0aA1 VAL 208 HG13 0.11 -0.02 -0.04 -0.04 0.97 0.97 1b0aA1 VAL 208 HG23 0.06 0.05 -0.07 -0.04 0.95 0.94 1b0aA1 ALA 209 H 0.03 0.64 0.26 -0.55 8.40 8.79 1b0aA1 ALA 209 HA 0.01 -0.03 0.73 -0.75 4.34 4.29 1b0aA1 ALA 209 HB3 0.01 0.02 -0.02 -0.04 1.41 1.39 1b0aA1 VAL 210 H -0.02 -0.00 0.09 -0.55 8.24 7.75 1b0aA1 VAL 210 HA -0.10 0.29 0.92 -0.75 4.13 4.49 1b0aA1 VAL 210 HB -0.44 0.10 -0.00 -0.04 2.12 1.74 1b0aA1 VAL 210 HG13 -0.12 0.02 -0.14 -0.04 0.97 0.69 1b0aA1 VAL 210 HG23 -0.26 -0.07 0.02 -0.04 0.95 0.60 1b0aA1 GLY 211 H -0.05 -0.10 0.04 -0.55 8.43 7.77 1b0aA1 GLY 211 HA2 -0.03 -0.07 0.21 -0.51 4.01 3.61 1b0aA1 GLY 211 HA3 -0.05 0.20 0.50 -0.51 4.01 4.16 1b0aA1 LYS 212 H -0.07 -0.03 -0.08 -0.55 8.42 7.69 1b0aA1 LYS 212 HA -0.03 0.27 0.77 -0.75 4.32 4.57 1b0aA1 LYS 212 HB2 -0.26 -0.13 -0.00 -0.04 1.87 1.44 1b0aA1 LYS 212 HB3 -0.00 0.12 -0.07 -0.04 1.79 1.80 1b0aA1 LYS 212 HG2 -0.10 0.10 -0.09 -0.04 1.46 1.34 1b0aA1 LYS 212 HG3 -0.22 0.02 -0.48 -0.04 1.46 0.73 1b0aA1 LYS 212 HD2 -0.64 -0.06 -0.08 -0.04 1.69 0.87 1b0aA1 LYS 212 HD3 -0.08 0.03 -0.05 -0.04 1.68 1.53 1b0aA1 LYS 212 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.85 1b0aA1 LYS 212 HE3 -0.18 0.02 -0.06 -0.04 2.99 2.73 1b0aA1 PRO 213 HA 0.03 0.16 0.27 -0.51 4.44 4.39 1b0aA1 PRO 213 HB2 0.01 0.05 -0.09 -0.04 2.28 2.21 1b0aA1 PRO 213 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1b0aA1 PRO 213 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1b0aA1 PRO 213 HG3 0.01 0.05 -0.00 -0.04 2.03 2.04 1b0aA1 PRO 213 HD2 0.00 0.15 0.17 -0.04 3.68 3.96 1b0aA1 PRO 213 HD3 0.00 0.12 0.00 -0.04 3.65 3.74 1b0aA1 GLY 214 H 0.03 0.37 0.04 -0.55 8.43 8.32 1b0aA1 GLY 214 HA2 -0.02 -0.09 -0.06 -0.51 4.01 3.33 1b0aA1 GLY 214 HA3 -0.02 0.03 0.19 -0.51 4.01 3.71 1b0aA1 PHE 215 H 0.14 0.25 -0.41 -0.55 8.34 7.76 1b0aA1 PHE 215 HA -0.10 0.06 0.25 -0.75 4.62 4.08 1b0aA1 PHE 215 HB2 -0.04 0.03 0.01 -0.04 3.15 3.11 1b0aA1 PHE 215 HB3 -0.04 -0.07 0.12 -0.04 3.06 3.02 1b0aA1 PHE 215 HD2 -0.02 -0.02 -0.07 -0.04 7.28 7.13 1b0aA1 PHE 215 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 1b0aA1 PHE 215 HZ 0.06 0.02 -0.03 -0.04 7.32 7.33 1b0aA1 ILE 216 H -0.04 0.44 -0.09 -0.55 8.25 8.01 1b0aA1 ILE 216 HA -0.66 0.22 0.85 -0.75 4.18 3.83 1b0aA1 ILE 216 HB -0.03 -0.10 0.07 -0.04 1.89 1.79 1b0aA1 ILE 216 HG12 0.19 -0.07 -0.19 -0.04 1.49 1.38 1b0aA1 ILE 216 HG13 0.12 -0.08 -0.08 -0.04 1.21 1.13 1b0aA1 ILE 216 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.68 1b0aA1 ILE 216 HD13 0.07 0.04 -0.09 -0.04 0.88 0.86 1b0aA1 PRO 217 HA -0.28 0.04 0.59 -0.51 4.44 4.28 1b0aA1 PRO 217 HB2 -0.76 -0.08 0.11 -0.04 2.28 1.50 1b0aA1 PRO 217 HB3 -0.34 0.06 0.12 -0.04 2.02 1.82 1b0aA1 PRO 217 HG2 -0.93 0.06 0.08 -0.04 2.03 1.20 1b0aA1 PRO 217 HG3 -0.54 0.16 0.01 -0.04 2.03 1.62 1b0aA1 PRO 217 HD2 -2.54 0.04 0.22 -0.04 3.68 1.36 1b0aA1 PRO 217 HD3 -1.17 0.49 0.18 -0.04 3.65 3.11 1b0aA1 GLY 218 H -0.12 0.14 0.23 -0.55 8.43 8.13 1b0aA1 GLY 218 HA2 -0.06 0.08 0.29 -0.51 4.01 3.81 1b0aA1 GLY 218 HA3 -0.06 -0.05 0.27 -0.51 4.01 3.66 1b0aA1 ASP 219 H -0.09 -0.11 -0.78 -0.55 8.40 6.87 1b0aA1 ASP 219 HA 0.06 0.14 0.37 -0.75 4.63 4.44 1b0aA1 ASP 219 HB2 0.02 -0.06 0.02 -0.04 2.71 2.65 1b0aA1 ASP 219 HB3 0.07 -0.06 0.01 -0.04 2.70 2.68 1b0aA1 TRP 220 H 0.16 0.27 -0.15 -0.55 7.97 7.71 1b0aA1 TRP 220 HA -0.03 0.09 0.29 -0.75 4.62 4.22 1b0aA1 TRP 220 HB2 -0.04 0.03 -0.02 -0.04 3.23 3.17 1b0aA1 TRP 220 HB3 -0.03 -0.01 -0.06 -0.04 3.23 3.09 1b0aA1 TRP 220 HD1 -0.03 -0.05 -0.20 -0.04 7.22 6.90 1b0aA1 TRP 220 HE1 -0.04 0.01 -0.01 -0.04 10.20 10.11 1b0aA1 TRP 220 HE3 -0.06 0.01 -0.07 -0.04 7.59 7.43 1b0aA1 TRP 220 HZ2 -0.08 0.01 0.03 -0.04 7.44 7.36 1b0aA1 TRP 220 HZ3 -0.16 -0.04 -0.06 -0.04 7.13 6.83 1b0aA1 TRP 220 HH2 -0.15 -0.01 0.03 -0.04 7.19 7.02 1b0aA1 ILE 221 H 0.13 0.03 -0.43 -0.55 8.25 7.42 1b0aA1 ILE 221 HA 0.08 -0.01 0.29 -0.75 4.18 3.78 1b0aA1 ILE 221 HB 0.02 0.12 0.00 -0.04 1.89 1.99 1b0aA1 ILE 221 HG12 -0.00 -0.05 -0.08 -0.04 1.49 1.32 1b0aA1 ILE 221 HG13 0.04 0.01 -0.09 -0.04 1.21 1.13 1b0aA1 ILE 221 HG23 0.01 0.01 -0.30 -0.04 0.93 0.61 1b0aA1 ILE 221 HD13 0.04 -0.08 -0.16 -0.04 0.88 0.63 1b0aA1 LYS 222 H 0.03 0.13 0.10 -0.55 8.42 8.13 1b0aA1 LYS 222 HA 0.01 0.06 0.54 -0.75 4.32 4.17 1b0aA1 LYS 222 HB2 -0.01 0.20 -0.01 -0.04 1.87 2.01 1b0aA1 LYS 222 HB3 0.01 0.06 0.06 -0.04 1.79 1.87 1b0aA1 LYS 222 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.26 1b0aA1 LYS 222 HG3 -0.01 0.07 0.03 -0.04 1.46 1.50 1b0aA1 LYS 222 HD2 -0.00 0.15 -0.44 -0.04 1.69 1.35 1b0aA1 LYS 222 HD3 0.00 -0.12 -0.30 -0.04 1.68 1.23 1b0aA1 LYS 222 HE2 0.00 -0.07 -0.10 -0.04 2.99 2.78 1b0aA1 LYS 222 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.91 1b0aA1 GLU 223 H 0.01 0.12 0.15 -0.55 8.60 8.33 1b0aA1 GLU 223 HA 0.00 0.05 0.28 -0.75 4.29 3.86 1b0aA1 GLU 223 HB2 0.00 -0.03 0.16 -0.04 2.09 2.19 1b0aA1 GLU 223 HB3 0.00 -0.05 0.18 -0.04 1.99 2.07 1b0aA1 GLU 223 HG2 0.00 -0.07 -0.03 -0.04 2.34 2.20 1b0aA1 GLU 223 HG3 -0.00 0.25 0.01 -0.04 2.34 2.56 1b0aA1 GLY 224 H 0.00 0.31 0.07 -0.55 8.43 8.27 1b0aA1 GLY 224 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1b0aA1 GLY 224 HA3 0.02 0.13 0.80 -0.51 4.01 4.45 1b0aA1 ALA 225 H 0.01 0.60 -0.04 -0.55 8.40 8.43 1b0aA1 ALA 225 HA 0.02 0.24 0.41 -0.75 4.34 4.26 1b0aA1 ALA 225 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.34 1b0aA1 ILE 226 H 0.01 0.39 0.20 -0.55 8.25 8.29 1b0aA1 ILE 226 HA 0.06 0.20 1.00 -0.75 4.18 4.68 1b0aA1 ILE 226 HB -0.02 -0.10 0.30 -0.04 1.89 2.03 1b0aA1 ILE 226 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 1b0aA1 ILE 226 HG13 0.00 0.17 0.03 -0.04 1.21 1.37 1b0aA1 ILE 226 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.63 1b0aA1 ILE 226 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.66 1b0aA1 VAL 227 H 0.01 0.62 0.27 -0.55 8.24 8.59 1b0aA1 VAL 227 HA 0.01 0.13 0.93 -0.75 4.13 4.44 1b0aA1 VAL 227 HB -0.02 -0.00 0.13 -0.04 2.12 2.19 1b0aA1 VAL 227 HG13 0.01 -0.06 -0.19 -0.04 0.97 0.69 1b0aA1 VAL 227 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 1b0aA1 ILE 228 H 0.01 0.39 0.11 -0.55 8.25 8.21 1b0aA1 ILE 228 HA 0.01 0.12 0.88 -0.75 4.18 4.43 1b0aA1 ILE 228 HB 0.01 0.05 0.37 -0.04 1.89 2.28 1b0aA1 ILE 228 HG12 -0.01 0.06 -0.35 -0.04 1.49 1.15 1b0aA1 ILE 228 HG13 -0.01 0.03 -0.07 -0.04 1.21 1.11 1b0aA1 ILE 228 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.75 1b0aA1 ILE 228 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 1b0aA1 ASP 229 H 0.04 0.27 0.06 -0.55 8.40 8.22 1b0aA1 ASP 229 HA 0.04 0.04 0.97 -0.75 4.63 4.92 1b0aA1 ASP 229 HB2 0.06 0.06 0.05 -0.04 2.71 2.83 1b0aA1 ASP 229 HB3 0.06 0.16 0.14 -0.04 2.70 3.02 1b0aA1 VAL 230 H 0.03 0.55 0.32 -0.55 8.24 8.58 1b0aA1 VAL 230 HA 0.02 0.09 0.63 -0.75 4.13 4.11 1b0aA1 VAL 230 HB 0.02 0.05 0.11 -0.04 2.12 2.25 1b0aA1 VAL 230 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1b0aA1 VAL 230 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 1b0aA1 GLY 231 H 0.03 -0.04 0.06 -0.55 8.43 7.93 1b0aA1 GLY 231 HA2 0.01 0.10 0.41 -0.51 4.01 4.02 1b0aA1 GLY 231 HA3 0.02 -0.16 0.30 -0.51 4.01 3.65 1b0aA1 ILE 232 H 0.02 0.20 0.01 -0.55 8.25 7.93 1b0aA1 ILE 232 HA 0.02 0.19 0.64 -0.75 4.18 4.27 1b0aA1 ILE 232 HB 0.04 0.00 0.16 -0.04 1.89 2.05 1b0aA1 ILE 232 HG12 0.02 0.05 -0.14 -0.04 1.49 1.38 1b0aA1 ILE 232 HG13 0.03 0.09 -0.48 -0.04 1.21 0.81 1b0aA1 ILE 232 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 1b0aA1 ILE 232 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.83 1b0aA1 ASN 233 H 0.01 0.76 0.12 -0.55 8.53 8.88 1b0aA1 ASN 233 HA 0.01 0.17 0.93 -0.75 4.76 5.11 1b0aA1 ASN 233 HB2 0.01 0.01 0.04 -0.04 2.88 2.89 1b0aA1 ASN 233 HB3 0.00 0.06 -0.09 -0.04 2.79 2.73 1b0aA1 ASN 233 HD21 0.00 -0.22 -0.54 -0.04 7.03 6.22 1b0aA1 ASN 233 HD22 0.01 0.11 -0.51 -0.04 7.74 7.31 1b0aA1 ARG 234 H 0.01 0.20 0.06 -0.55 8.46 8.18 1b0aA1 ARG 234 HA -0.00 0.19 0.80 -0.75 4.34 4.57 1b0aA1 ARG 234 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.97 1b0aA1 ARG 234 HB3 -0.01 0.11 -0.02 -0.04 1.80 1.84 1b0aA1 ARG 234 HG2 -0.00 0.00 -0.13 -0.04 1.67 1.50 1b0aA1 ARG 234 HG3 0.01 -0.04 -0.11 -0.04 1.67 1.49 1b0aA1 ARG 234 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1b0aA1 ARG 234 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.19 1b0aA1 LEU 235 H -0.00 0.51 0.27 -0.55 8.37 8.60 1b0aA1 LEU 235 HA -0.00 0.04 0.42 -0.75 4.35 4.06 1b0aA1 LEU 235 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.63 1b0aA1 LEU 235 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 1b0aA1 LEU 235 HG -0.00 0.16 0.06 -0.04 1.64 1.81 1b0aA1 LEU 235 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.82 1b0aA1 LEU 235 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1b0aA1 GLU 236 H -0.00 0.15 0.16 -0.55 8.60 8.35 1b0aA1 GLU 236 HA -0.00 0.18 0.46 -0.75 4.29 4.17 1b0aA1 GLU 236 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.17 1b0aA1 GLU 236 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 1b0aA1 GLU 236 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1b0aA1 GLU 236 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 1b0aA1 ASN 237 H -0.00 0.00 -0.44 -0.55 8.53 7.55 1b0aA1 ASN 237 HA -0.01 0.21 0.66 -0.75 4.76 4.87 1b0aA1 ASN 237 HB2 -0.01 0.06 0.14 -0.04 2.88 3.04 1b0aA1 ASN 237 HB3 -0.00 0.00 0.03 -0.04 2.79 2.78 1b0aA1 ASN 237 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1b0aA1 ASN 237 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.76 1b0aA1 GLY 238 H -0.01 0.38 -0.47 -0.55 8.43 7.79 1b0aA1 GLY 238 HA2 -0.01 0.04 0.24 -0.51 4.01 3.77 1b0aA1 GLY 238 HA3 -0.01 0.14 0.51 -0.51 4.01 4.14 1b0aA1 LYS 239 H -0.01 -0.02 -0.47 -0.55 8.42 7.36 1b0aA1 LYS 239 HA -0.02 0.14 0.54 -0.75 4.32 4.23 1b0aA1 LYS 239 HB2 -0.01 -0.10 -0.00 -0.04 1.87 1.72 1b0aA1 LYS 239 HB3 -0.02 0.04 -0.08 -0.04 1.79 1.69 1b0aA1 LYS 239 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 1b0aA1 LYS 239 HG3 -0.01 0.06 -0.06 -0.04 1.46 1.41 1b0aA1 LYS 239 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1b0aA1 LYS 239 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1b0aA1 LYS 239 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1b0aA1 LYS 239 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1b0aA1 VAL 240 H -0.02 0.22 0.19 -0.55 8.24 8.08 1b0aA1 VAL 240 HA -0.01 0.20 0.94 -0.75 4.13 4.51 1b0aA1 VAL 240 HB -0.02 0.03 0.15 -0.04 2.12 2.23 1b0aA1 VAL 240 HG13 -0.00 -0.03 -0.29 -0.04 0.97 0.61 1b0aA1 VAL 240 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.82 1b0aA1 VAL 241 H -0.00 0.60 0.28 -0.55 8.24 8.57 1b0aA1 VAL 241 HA -0.01 0.27 0.94 -0.75 4.13 4.57 1b0aA1 VAL 241 HB 0.02 -0.04 0.17 -0.04 2.12 2.22 1b0aA1 VAL 241 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 1b0aA1 VAL 241 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1b0aA1 GLY 242 H 0.04 0.16 0.20 -0.55 8.43 8.28 1b0aA1 GLY 242 HA2 0.03 0.26 0.59 -0.51 4.01 4.38 1b0aA1 GLY 242 HA3 0.05 0.05 0.37 -0.51 4.01 3.97 1b0aA1 ASP 243 H 0.04 0.11 0.13 -0.55 8.40 8.14 1b0aA1 ASP 243 HA 0.05 0.30 0.43 -0.75 4.63 4.66 1b0aA1 ASP 243 HB2 0.05 0.02 0.07 -0.04 2.71 2.81 1b0aA1 ASP 243 HB3 0.10 0.07 0.14 -0.04 2.70 2.96 1b0aA1 VAL 244 H 0.05 0.04 -0.35 -0.55 8.24 7.43 1b0aA1 VAL 244 HA -0.01 0.35 0.89 -0.75 4.13 4.60 1b0aA1 VAL 244 HB 0.04 -0.03 -0.05 -0.04 2.12 2.03 1b0aA1 VAL 244 HG13 -0.03 0.04 -0.27 -0.04 0.97 0.67 1b0aA1 VAL 244 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.75 1b0aA1 VAL 245 H -0.06 0.43 0.14 -0.55 8.24 8.21 1b0aA1 VAL 245 HA 0.02 0.12 0.64 -0.75 4.13 4.16 1b0aA1 VAL 245 HB -0.07 -0.25 0.35 -0.04 2.12 2.11 1b0aA1 VAL 245 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.93 1b0aA1 VAL 245 HG23 -0.09 0.09 0.05 -0.04 0.95 0.95 1b0aA1 PHE 246 H 0.18 0.30 0.17 -0.55 8.34 8.43 1b0aA1 PHE 246 HA -0.01 0.06 0.19 -0.75 4.62 4.10 1b0aA1 PHE 246 HB2 -0.01 0.00 0.15 -0.04 3.15 3.25 1b0aA1 PHE 246 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.10 1b0aA1 PHE 246 HD2 -0.01 -0.02 -0.18 -0.04 7.28 7.04 1b0aA1 PHE 246 HE2 -0.01 0.05 -0.20 -0.04 7.38 7.17 1b0aA1 PHE 246 HZ -0.01 0.08 -0.13 -0.04 7.32 7.21 1b0aA1 GLU 247 H 0.16 0.05 -0.12 -0.55 8.60 8.15 1b0aA1 GLU 247 HA 0.13 0.13 0.36 -0.75 4.29 4.15 1b0aA1 GLU 247 HB2 0.08 0.00 0.11 -0.04 2.09 2.24 1b0aA1 GLU 247 HB3 0.03 -0.13 0.10 -0.04 1.99 1.96 1b0aA1 GLU 247 HG2 0.02 0.07 -0.15 -0.04 2.34 2.24 1b0aA1 GLU 247 HG3 0.05 0.04 0.01 -0.04 2.34 2.39 1b0aA1 ASP 248 H -0.01 0.02 -0.08 -0.55 8.40 7.78 1b0aA1 ASP 248 HA -0.03 0.14 0.40 -0.75 4.63 4.38 1b0aA1 ASP 248 HB2 -0.05 -0.16 0.15 -0.04 2.71 2.61 1b0aA1 ASP 248 HB3 -0.03 0.11 -0.07 -0.04 2.70 2.67 1b0aA1 ALA 249 H -0.08 0.38 -0.01 -0.55 8.40 8.14 1b0aA1 ALA 249 HA -0.07 0.14 0.40 -0.75 4.34 4.06 1b0aA1 ALA 249 HB3 -0.12 -0.04 -0.05 -0.04 1.41 1.17 1b0aA1 ALA 250 H -0.29 0.54 -0.35 -0.55 8.40 7.76 1b0aA1 ALA 250 HA -0.31 -0.02 0.28 -0.75 4.34 3.53 1b0aA1 ALA 250 HB3 -0.47 0.01 0.03 -0.04 1.41 0.94 1b0aA1 LYS 251 H -0.09 0.26 -0.23 -0.55 8.42 7.80 1b0aA1 LYS 251 HA -0.05 0.09 0.44 -0.75 4.32 4.05 1b0aA1 LYS 251 HB2 -0.04 0.08 0.19 -0.04 1.87 2.06 1b0aA1 LYS 251 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.74 1b0aA1 LYS 251 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1b0aA1 LYS 251 HG3 -0.04 0.10 0.11 -0.04 1.46 1.60 1b0aA1 LYS 251 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1b0aA1 LYS 251 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1b0aA1 LYS 251 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1b0aA1 LYS 251 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1b0aA1 ARG 252 H -0.05 0.16 -0.10 -0.55 8.46 7.91 1b0aA1 ARG 252 HA -0.02 0.04 0.42 -0.75 4.34 4.03 1b0aA1 ARG 252 HB2 -0.02 -0.07 0.05 -0.04 1.90 1.82 1b0aA1 ARG 252 HB3 -0.00 -0.02 -0.10 -0.04 1.80 1.64 1b0aA1 ARG 252 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 1b0aA1 ARG 252 HG3 -0.01 0.13 -0.01 -0.04 1.67 1.75 1b0aA1 ARG 252 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1b0aA1 ARG 252 HD3 0.00 -0.12 -0.02 -0.04 3.22 3.05 1b0aA1 ALA 253 H -0.06 0.40 -0.01 -0.55 8.40 8.18 1b0aA1 ALA 253 HA -0.01 -0.07 0.30 -0.75 4.34 3.80 1b0aA1 ALA 253 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.32 1b0aA1 SER 254 H 0.04 0.52 0.21 -0.55 8.46 8.69 1b0aA1 SER 254 HA -0.03 0.25 0.83 -0.75 4.49 4.79 1b0aA1 SER 254 HB2 0.12 -0.08 0.11 -0.04 3.95 4.06 1b0aA1 SER 254 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 1b0aA1 TYR 255 H 0.11 0.29 0.35 -0.55 8.29 8.50 1b0aA1 TYR 255 HA -0.05 0.26 0.79 -0.75 4.56 4.81 1b0aA1 TYR 255 HB2 -0.04 -0.04 0.08 -0.04 3.06 3.01 1b0aA1 TYR 255 HB3 -0.10 -0.05 -0.03 -0.04 2.98 2.76 1b0aA1 TYR 255 HD2 -0.10 -0.07 -0.21 -0.04 7.15 6.73 1b0aA1 TYR 255 HE2 0.18 -0.01 -0.02 -0.04 6.85 6.97 1b0aA1 ILE 256 H 0.01 0.55 0.28 -0.55 8.25 8.54 1b0aA1 ILE 256 HA 0.01 0.22 0.75 -0.75 4.18 4.41 1b0aA1 ILE 256 HB -0.10 0.10 -0.27 -0.04 1.89 1.58 1b0aA1 ILE 256 HG12 0.02 0.06 -0.21 -0.04 1.49 1.32 1b0aA1 ILE 256 HG13 -0.03 -0.08 0.09 -0.04 1.21 1.16 1b0aA1 ILE 256 HG23 -0.13 0.01 -0.24 -0.04 0.93 0.52 1b0aA1 ILE 256 HD13 -0.32 -0.02 -0.19 -0.04 0.88 0.31 1b0aA1 THR 257 H 0.04 0.27 0.23 -0.55 8.28 8.27 1b0aA1 THR 257 HA 0.04 0.26 1.02 -0.75 4.39 4.95 1b0aA1 THR 257 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 1b0aA1 THR 257 HG23 -0.01 0.07 0.07 -0.04 1.22 1.31 1b0aA1 PRO 258 HA 0.12 0.05 0.51 -0.51 4.44 4.61 1b0aA1 PRO 258 HB2 -0.08 0.14 -0.03 -0.04 2.28 2.27 1b0aA1 PRO 258 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1b0aA1 PRO 258 HG2 0.02 -0.04 -0.32 -0.04 2.03 1.65 1b0aA1 PRO 258 HG3 0.03 0.02 -0.01 -0.04 2.03 2.03 1b0aA1 PRO 258 HD2 0.04 0.19 0.35 -0.04 3.68 4.21 1b0aA1 PRO 258 HD3 0.08 0.16 0.17 -0.04 3.65 4.02 1b0aA1 VAL 259 H -0.11 0.21 0.11 -0.55 8.24 7.91 1b0aA1 VAL 259 HA -0.00 -0.06 0.75 -0.75 4.13 4.06 1b0aA1 VAL 259 HB 0.00 -0.09 0.10 -0.04 2.12 2.09 1b0aA1 VAL 259 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 1b0aA1 VAL 259 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 1b0aA1 PRO 260 HA -0.00 0.02 0.31 -0.51 4.44 4.26 1b0aA1 PRO 260 HB2 0.00 -0.05 0.11 -0.04 2.28 2.30 1b0aA1 PRO 260 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1b0aA1 PRO 260 HG2 -0.02 0.06 -0.05 -0.04 2.03 1.98 1b0aA1 PRO 260 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1b0aA1 PRO 260 HD2 -0.05 0.16 0.44 -0.04 3.68 4.19 1b0aA1 PRO 260 HD3 -0.03 0.08 -0.00 -0.04 3.65 3.66 1b0aA1 GLY 261 H 0.01 0.06 0.08 -0.55 8.43 8.04 1b0aA1 GLY 261 HA2 0.01 0.03 0.27 -0.51 4.01 3.80 1b0aA1 GLY 261 HA3 0.00 0.19 0.54 -0.51 4.01 4.23 1b0aA1 GLY 262 H 0.02 -0.10 -0.08 -0.55 8.43 7.71 1b0aA1 GLY 262 HA2 0.02 0.16 1.06 -0.51 4.01 4.75 1b0aA1 GLY 262 HA3 0.03 0.18 0.42 -0.51 4.01 4.13 1b0aA1 VAL 263 H 0.02 0.24 0.17 -0.55 8.24 8.13 1b0aA1 VAL 263 HA 0.02 0.19 0.49 -0.75 4.13 4.08 1b0aA1 VAL 263 HB 0.02 0.04 0.14 -0.04 2.12 2.28 1b0aA1 VAL 263 HG13 0.01 0.00 -0.15 -0.04 0.97 0.80 1b0aA1 VAL 263 HG23 0.01 0.01 -0.12 -0.04 0.95 0.82 1b0aA1 GLY 264 H 0.02 0.04 0.00 -0.55 8.43 7.94 1b0aA1 GLY 264 HA2 0.02 0.08 0.34 -0.51 4.01 3.94 1b0aA1 GLY 264 HA3 0.03 0.03 0.29 -0.51 4.01 3.84 1b0aA1 PRO 265 HA 0.02 0.07 0.44 -0.51 4.44 4.47 1b0aA1 PRO 265 HB2 0.02 0.17 -0.07 -0.04 2.28 2.35 1b0aA1 PRO 265 HB3 0.02 0.01 0.01 -0.04 2.02 2.01 1b0aA1 PRO 265 HG2 0.02 0.32 -0.45 -0.04 2.03 1.87 1b0aA1 PRO 265 HG3 0.02 -0.07 -0.35 -0.04 2.03 1.59 1b0aA1 PRO 265 HD2 0.02 -0.08 -0.52 -0.04 3.68 3.05 1b0aA1 PRO 265 HD3 0.02 0.01 -0.02 -0.04 3.65 3.62 1b0aA1 MET 266 H 0.02 0.38 -0.58 -0.55 8.47 7.74 1b0aA1 MET 266 HA 0.02 0.10 0.66 -0.75 4.52 4.54 1b0aA1 MET 266 HB2 0.02 0.18 0.13 -0.04 2.15 2.44 1b0aA1 MET 266 HB3 0.02 -0.06 0.01 -0.04 2.03 1.95 1b0aA1 MET 266 HG2 0.03 0.09 0.01 -0.04 2.63 2.72 1b0aA1 MET 266 HG3 0.03 0.05 -0.04 -0.04 2.56 2.56 1b0aA1 MET 266 HE3 0.02 0.01 0.05 -0.04 2.10 2.14 1b0aA1 THR 267 H 0.01 0.41 -0.05 -0.55 8.28 8.09 1b0aA1 THR 267 HA -0.00 0.11 0.30 -0.75 4.39 4.04 1b0aA1 THR 267 HB -0.01 0.10 0.09 -0.04 4.32 4.47 1b0aA1 THR 267 HG23 -0.03 -0.03 -0.09 -0.04 1.22 1.03 1b0aA1 VAL 268 H 0.01 0.22 -0.26 -0.55 8.24 7.65 1b0aA1 VAL 268 HA -0.00 0.09 0.49 -0.75 4.13 3.95 1b0aA1 VAL 268 HB 0.01 0.09 0.01 -0.04 2.12 2.19 1b0aA1 VAL 268 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1b0aA1 VAL 268 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 1b0aA1 ALA 269 H 0.01 0.21 -0.27 -0.55 8.40 7.80 1b0aA1 ALA 269 HA -0.00 0.08 0.43 -0.75 4.34 4.09 1b0aA1 ALA 269 HB3 0.01 0.05 0.16 -0.04 1.41 1.59 1b0aA1 THR 270 H 0.01 0.47 -0.25 -0.55 8.28 7.96 1b0aA1 THR 270 HA 0.02 0.04 0.34 -0.75 4.39 4.03 1b0aA1 THR 270 HB -0.00 0.04 0.11 -0.04 4.32 4.43 1b0aA1 THR 270 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 1b0aA1 LEU 271 H 0.00 0.25 -0.36 -0.55 8.37 7.72 1b0aA1 LEU 271 HA 0.01 0.16 0.39 -0.75 4.35 4.15 1b0aA1 LEU 271 HB2 -0.02 0.00 0.09 -0.04 1.64 1.68 1b0aA1 LEU 271 HB3 0.01 0.12 0.09 -0.04 1.64 1.83 1b0aA1 LEU 271 HG 0.05 0.01 -0.30 -0.04 1.64 1.36 1b0aA1 LEU 271 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 1b0aA1 LEU 271 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1b0aA1 ILE 272 H 0.03 0.39 -0.31 -0.55 8.25 7.82 1b0aA1 ILE 272 HA 0.23 0.00 0.40 -0.75 4.18 4.05 1b0aA1 ILE 272 HB 0.00 0.20 0.19 -0.04 1.89 2.25 1b0aA1 ILE 272 HG12 -0.02 0.28 0.08 -0.04 1.49 1.79 1b0aA1 ILE 272 HG13 -0.11 -0.02 -0.08 -0.04 1.21 0.96 1b0aA1 ILE 272 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.67 1b0aA1 ILE 272 HD13 -0.07 -0.03 -0.11 -0.04 0.88 0.64 1b0aA1 GLU 273 H 0.05 0.53 -0.13 -0.55 8.60 8.51 1b0aA1 GLU 273 HA 0.08 0.01 0.29 -0.75 4.29 3.91 1b0aA1 GLU 273 HB2 0.03 0.12 0.11 -0.04 2.09 2.31 1b0aA1 GLU 273 HB3 0.03 0.11 0.11 -0.04 1.99 2.19 1b0aA1 GLU 273 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 1b0aA1 GLU 273 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1b0aA1 ASN 274 H 0.04 0.62 -0.16 -0.55 8.53 8.49 1b0aA1 ASN 274 HA 0.01 -0.00 0.36 -0.75 4.76 4.38 1b0aA1 ASN 274 HB2 0.03 0.12 0.12 -0.04 2.88 3.10 1b0aA1 ASN 274 HB3 0.03 -0.09 -0.04 -0.04 2.79 2.65 1b0aA1 ASN 274 HD21 0.00 0.25 -0.07 -0.04 7.03 7.18 1b0aA1 ASN 274 HD22 -0.00 0.26 -0.06 -0.04 7.74 7.90 1b0aA1 THR 275 H 0.08 0.48 -0.35 -0.55 8.28 7.94 1b0aA1 THR 275 HA -0.02 0.02 0.46 -0.75 4.39 4.10 1b0aA1 THR 275 HB 0.18 0.19 0.13 -0.04 4.32 4.78 1b0aA1 THR 275 HG23 -0.26 -0.04 -0.18 -0.04 1.22 0.70 1b0aA1 LEU 276 H 0.07 0.48 -0.10 -0.55 8.37 8.26 1b0aA1 LEU 276 HA -0.14 0.03 0.38 -0.75 4.35 3.86 1b0aA1 LEU 276 HB2 0.18 0.01 0.10 -0.04 1.64 1.89 1b0aA1 LEU 276 HB3 0.05 0.18 0.20 -0.04 1.64 2.03 1b0aA1 LEU 276 HG -0.00 -0.03 -0.13 -0.04 1.64 1.43 1b0aA1 LEU 276 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1b0aA1 LEU 276 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1b0aA1 GLN 277 H -0.03 0.57 -0.05 -0.55 8.47 8.41 1b0aA1 GLN 277 HA -0.12 -0.01 0.27 -0.75 4.36 3.75 1b0aA1 GLN 277 HB2 -0.05 0.00 0.06 -0.04 2.15 2.12 1b0aA1 GLN 277 HB3 -0.06 0.07 0.12 -0.04 2.02 2.11 1b0aA1 GLN 277 HG2 -0.30 -0.00 -0.32 -0.04 2.40 1.74 1b0aA1 GLN 277 HG3 -0.14 -0.03 -0.03 -0.04 2.39 2.14 1b0aA1 GLN 277 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1b0aA1 GLN 277 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.55 1b0aA1 ALA 278 H -0.07 0.47 -0.39 -0.55 8.40 7.86 1b0aA1 ALA 278 HA -0.34 -0.03 0.49 -0.75 4.34 3.71 1b0aA1 ALA 278 HB3 0.16 0.06 0.14 -0.04 1.41 1.72 1b0aA1 CYS 279 H -0.07 0.46 -0.22 -0.55 8.50 8.11 1b0aA1 CYS 279 HA 0.08 0.02 0.55 -0.75 4.58 4.47 1b0aA1 CYS 279 HB2 -0.11 -0.07 0.13 -0.04 2.97 2.88 1b0aA1 CYS 279 HB3 -0.10 0.13 0.25 -0.04 2.97 3.20 1b0aA1 VAL 280 H -0.09 0.60 0.09 -0.55 8.24 8.29 1b0aA1 VAL 280 HA -0.05 0.13 0.35 -0.75 4.13 3.82 1b0aA1 VAL 280 HB -0.08 0.03 0.02 -0.04 2.12 2.04 1b0aA1 VAL 280 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.74 1b0aA1 VAL 280 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.89 1b0aA1 GLU 281 H -0.24 0.34 -0.34 -0.55 8.60 7.81 1b0aA1 GLU 281 HA -0.09 0.18 0.97 -0.75 4.29 4.60 1b0aA1 GLU 281 HB2 -0.69 0.20 0.08 -0.04 2.09 1.64 1b0aA1 GLU 281 HB3 -0.20 -0.05 -0.06 -0.04 1.99 1.63 1b0aA1 GLU 281 HG2 -0.08 -0.01 -0.09 -0.04 2.34 2.11 1b0aA1 GLU 281 HG3 -0.16 -0.05 -0.13 -0.04 2.34 1.96 1b0aA1 TYR 282 H -0.32 0.24 -0.05 -0.55 8.29 7.60 1b0aA1 TYR 282 HA -0.15 0.18 1.04 -0.75 4.56 4.88 1b0aA1 TYR 282 HB2 -0.59 0.24 0.21 -0.04 3.06 2.88 1b0aA1 TYR 282 HB3 -0.40 -0.10 0.08 -0.04 2.98 2.51 1b0aA1 TYR 282 HD2 -0.07 0.17 -0.12 -0.04 7.15 7.09 1b0aA1 TYR 282 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.69 1b0aA1 HIS 283 H -0.04 0.34 0.24 -0.55 8.41 8.41 1b0aA1 HIS 283 HA 0.01 0.16 1.01 -0.75 4.63 5.06 1b0aA1 HIS 283 HB2 -0.02 -0.02 0.13 -0.04 3.26 3.30 1b0aA1 HIS 283 HB3 -0.02 0.01 0.04 -0.04 3.20 3.19 1b0aA1 HIS 283 HD2 -0.05 -0.04 -0.03 -0.04 6.97 6.80 1b0aA1 HIS 283 HE1 0.10 0.40 0.05 -0.04 7.75 8.25 1b0aA1 ASP 284 H 0.04 0.53 -0.02 -0.55 8.40 8.40 1b0aA1 ASP 284 HA 0.02 0.12 0.64 -0.75 4.63 4.66 1b0aA1 ASP 284 HB2 0.02 0.03 -0.13 -0.04 2.71 2.60 1b0aA1 ASP 284 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1b0aA1 PRO 285 HA -0.02 0.22 0.68 -0.51 4.44 4.82 1b0aA1 PRO 285 HB2 -0.01 -0.10 -0.02 -0.04 2.28 2.11 1b0aA1 PRO 285 HB3 -0.02 0.13 -0.05 -0.04 2.02 2.03 1b0aA1 PRO 285 HG2 0.00 -0.11 -0.01 -0.04 2.03 1.87 1b0aA1 PRO 285 HG3 0.01 0.12 -0.10 -0.04 2.03 2.02 1b0aA1 PRO 285 HD2 0.01 0.07 -0.10 -0.04 3.68 3.62 1b0aA1 PRO 285 HD3 0.00 0.08 -0.58 -0.04 3.65 3.11 1b0aA1 GLN 286 H -0.01 0.21 0.11 -0.55 8.47 8.24 1b0aA1 GLN 286 HA -0.00 0.14 0.82 -0.75 4.36 4.56 1b0aA1 GLN 286 HB2 -0.01 -0.04 0.21 -0.04 2.15 2.28 1b0aA1 GLN 286 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 1b0aA1 GLN 286 HG2 -0.01 0.07 -0.03 -0.04 2.40 2.39 1b0aA1 GLN 286 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.33 1b0aA1 GLN 286 HE21 -0.00 -0.05 -0.18 -0.04 6.97 6.70 1b0aA1 GLN 286 HE22 -0.00 0.04 -0.76 -0.04 7.69 6.92 1b0aA1 ASP 287 H -0.00 0.23 -0.09 -0.55 8.40 7.99 1b0aA1 ASP 287 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1b0aA1 ASP 287 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1b0aA1 ASP 287 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 1b0aA1 GLU 288 H 0.00 0.07 0.06 -0.55 8.60 8.19 1b0aA1 GLU 288 HA 0.00 0.18 0.32 -0.75 4.29 4.03 1b0aA1 GLU 288 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 1b0aA1 GLU 288 HB3 0.00 0.00 0.07 -0.04 1.99 2.02 1b0aA1 GLU 288 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 1b0aA1 GLU 288 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37