============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 35 1.000 188.912 46.859 92.856 -99.200 -91.000 PHE 41 1.000 178.149 58.476 97.210 -99.200 -91.000 PHE 65 1.000 185.517 33.040 101.011 -99.200 -91.000 TYR 66 0.840 190.482 33.612 95.731 -99.200 -91.000 HIS 68 0.900 200.023 33.758 97.923 -99.200 -91.000 TRP 75 1.040 190.180 53.300 86.500 -99.200 -91.000 TRP6 75 1.020 190.267 51.029 85.918 -99.200 -91.000 HIS 79 0.900 182.300 57.993 88.374 -99.200 -91.000 PHE 87 1.000 175.816 74.307 94.457 -99.200 -91.000 TRP 95 1.040 196.637 56.946 92.018 -99.200 -91.000 TRP6 95 1.020 195.202 55.385 93.063 -99.200 -91.000 TYR 111 0.840 207.324 63.617 90.196 -99.200 -91.000 PHE 116 1.000 192.669 66.143 88.724 -99.200 -91.000 TYR 147 0.840 204.952 42.137 99.661 -99.200 -91.000 HIS 180 0.900 198.418 32.567 93.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auyB1 MET 1 HA -0.01 -0.07 0.21 -0.75 4.52 3.91 1auyB1 MET 1 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.18 1auyB1 MET 1 HB3 -0.01 0.01 -0.01 -0.04 2.03 1.98 1auyB1 MET 1 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.60 1auyB1 MET 1 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 1auyB1 MET 1 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 1auyB1 GLU 2 H -0.01 0.08 0.10 -0.55 8.60 8.22 1auyB1 GLU 2 HA -0.01 0.16 0.85 -0.75 4.29 4.54 1auyB1 GLU 2 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 1auyB1 GLU 2 HB3 -0.01 0.01 0.04 -0.04 1.99 2.00 1auyB1 GLU 2 HG2 -0.01 -0.04 0.08 -0.04 2.34 2.33 1auyB1 GLU 2 HG3 -0.01 -0.01 -0.19 -0.04 2.34 2.09 1auyB1 ILE 3 H -0.02 0.17 0.18 -0.55 8.25 8.03 1auyB1 ILE 3 HA -0.01 0.15 0.85 -0.75 4.18 4.41 1auyB1 ILE 3 HB -0.03 0.03 0.11 -0.04 1.89 1.95 1auyB1 ILE 3 HG12 -0.02 0.02 0.01 -0.04 1.49 1.45 1auyB1 ILE 3 HG13 -0.03 -0.00 -0.03 -0.04 1.21 1.11 1auyB1 ILE 3 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.67 1auyB1 ILE 3 HD13 -0.02 0.03 -0.29 -0.04 0.88 0.57 1auyB1 ASP 4 H -0.01 0.16 0.06 -0.55 8.40 8.06 1auyB1 ASP 4 HA -0.01 0.14 0.52 -0.75 4.63 4.52 1auyB1 ASP 4 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 1auyB1 ASP 4 HB3 0.00 -0.02 0.23 -0.04 2.70 2.87 1auyB1 LYS 5 H -0.03 0.63 0.02 -0.55 8.42 8.49 1auyB1 LYS 5 HA -0.04 0.11 0.25 -0.75 4.32 3.89 1auyB1 LYS 5 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 1auyB1 LYS 5 HB3 -0.03 0.14 0.11 -0.04 1.79 1.97 1auyB1 LYS 5 HG2 -0.05 -0.09 -0.21 -0.04 1.46 1.08 1auyB1 LYS 5 HG3 -0.07 -0.00 -0.26 -0.04 1.46 1.09 1auyB1 LYS 5 HD2 -0.10 -0.04 -0.12 -0.04 1.69 1.40 1auyB1 LYS 5 HD3 -0.09 0.01 -0.11 -0.04 1.68 1.45 1auyB1 LYS 5 HE2 -0.04 -0.05 -0.13 -0.04 2.99 2.73 1auyB1 LYS 5 HE3 -0.05 -0.03 -0.09 -0.04 2.99 2.78 1auyB1 GLU 6 H -0.07 0.75 0.25 -0.55 8.60 8.98 1auyB1 GLU 6 HA -0.05 0.14 0.92 -0.75 4.29 4.55 1auyB1 GLU 6 HB2 -0.05 -0.03 -0.12 -0.04 2.09 1.85 1auyB1 GLU 6 HB3 -0.09 0.04 -0.05 -0.04 1.99 1.85 1auyB1 GLU 6 HG2 -0.07 0.03 -0.13 -0.04 2.34 2.12 1auyB1 GLU 6 HG3 -0.04 0.00 0.10 -0.04 2.34 2.36 1auyB1 LEU 7 H -0.05 0.22 0.21 -0.55 8.37 8.20 1auyB1 LEU 7 HA -0.07 0.19 1.17 -0.75 4.35 4.89 1auyB1 LEU 7 HB2 -0.04 0.00 0.10 -0.04 1.64 1.66 1auyB1 LEU 7 HB3 -0.05 0.01 0.06 -0.04 1.64 1.63 1auyB1 LEU 7 HG -0.08 -0.04 -0.67 -0.04 1.64 0.81 1auyB1 LEU 7 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 1auyB1 LEU 7 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.66 1auyB1 ALA 8 H -0.02 0.48 0.07 -0.55 8.40 8.38 1auyB1 ALA 8 HA 0.05 0.18 0.81 -0.75 4.34 4.63 1auyB1 ALA 8 HB3 0.07 -0.01 0.01 -0.04 1.41 1.43 1auyB1 PRO 9 HA 0.08 -0.03 0.58 -0.51 4.44 4.55 1auyB1 PRO 9 HB2 0.02 0.09 -0.09 -0.04 2.28 2.26 1auyB1 PRO 9 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1auyB1 PRO 9 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 1auyB1 PRO 9 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 1auyB1 PRO 9 HD2 0.03 0.18 0.09 -0.04 3.68 3.94 1auyB1 PRO 9 HD3 0.00 0.04 -0.23 -0.04 3.65 3.43 1auyB1 GLN 10 H 0.10 0.10 0.19 -0.55 8.47 8.31 1auyB1 GLN 10 HA 0.05 0.17 0.45 -0.75 4.36 4.28 1auyB1 GLN 10 HB2 0.24 -0.03 0.11 -0.04 2.15 2.43 1auyB1 GLN 10 HB3 0.12 -0.05 0.12 -0.04 2.02 2.18 1auyB1 GLN 10 HG2 0.07 0.18 -0.06 -0.04 2.40 2.55 1auyB1 GLN 10 HG3 0.02 0.15 0.13 -0.04 2.39 2.65 1auyB1 GLN 10 HE21 0.16 -0.42 0.05 -0.04 6.97 6.73 1auyB1 GLN 10 HE22 0.18 0.17 -0.07 -0.04 7.69 7.93 1auyB1 ASP 11 H -0.11 0.27 0.26 -0.55 8.40 8.27 1auyB1 ASP 11 HA -0.04 -0.03 0.43 -0.75 4.63 4.24 1auyB1 ASP 11 HB2 -0.85 0.05 0.10 -0.04 2.71 1.97 1auyB1 ASP 11 HB3 -0.35 -0.01 0.05 -0.04 2.70 2.36 1auyB1 ARG 12 H 0.09 0.05 0.23 -0.55 8.46 8.28 1auyB1 ARG 12 HA 0.18 0.26 1.00 -0.75 4.34 5.03 1auyB1 ARG 12 HB2 0.07 -0.03 0.16 -0.04 1.90 2.06 1auyB1 ARG 12 HB3 0.06 0.03 0.05 -0.04 1.80 1.90 1auyB1 ARG 12 HG2 0.04 0.11 0.11 -0.04 1.67 1.89 1auyB1 ARG 12 HG3 0.05 -0.05 0.03 -0.04 1.67 1.66 1auyB1 ARG 12 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1auyB1 ARG 12 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 1auyB1 THR 13 H 0.10 0.44 0.24 -0.55 8.28 8.51 1auyB1 THR 13 HA 0.05 0.04 0.25 -0.75 4.39 3.96 1auyB1 THR 13 HB -0.05 0.14 0.07 -0.04 4.32 4.44 1auyB1 THR 13 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.99 1auyB1 VAL 14 H 0.00 0.12 0.12 -0.55 8.24 7.93 1auyB1 VAL 14 HA 0.01 0.11 0.69 -0.75 4.13 4.18 1auyB1 VAL 14 HB -0.00 -0.01 0.16 -0.04 2.12 2.22 1auyB1 VAL 14 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.78 1auyB1 VAL 14 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 1auyB1 THR 15 H 0.01 0.25 0.03 -0.55 8.28 8.02 1auyB1 THR 15 HA 0.00 0.03 0.63 -0.75 4.39 4.30 1auyB1 THR 15 HB 0.02 0.12 0.22 -0.04 4.32 4.63 1auyB1 THR 15 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1auyB1 VAL 16 H 0.00 0.03 0.08 -0.55 8.24 7.80 1auyB1 VAL 16 HA -0.01 0.24 0.59 -0.75 4.13 4.20 1auyB1 VAL 16 HB -0.01 0.08 0.09 -0.04 2.12 2.24 1auyB1 VAL 16 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.93 1auyB1 VAL 16 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.73 1auyB1 ALA 17 H -0.02 0.26 0.26 -0.55 8.40 8.34 1auyB1 ALA 17 HA -0.01 0.09 0.82 -0.75 4.34 4.48 1auyB1 ALA 17 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 1auyB1 THR 18 H 0.01 0.08 0.14 -0.55 8.28 7.96 1auyB1 THR 18 HA -0.00 0.18 0.82 -0.75 4.39 4.64 1auyB1 THR 18 HB 0.05 -0.01 0.07 -0.04 4.32 4.38 1auyB1 THR 18 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1auyB1 VAL 19 H 0.04 0.26 0.09 -0.55 8.24 8.08 1auyB1 VAL 19 HA 0.12 0.01 0.62 -0.75 4.13 4.13 1auyB1 VAL 19 HB -0.14 0.06 -0.69 -0.04 2.12 1.31 1auyB1 VAL 19 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.74 1auyB1 VAL 19 HG23 -0.33 0.01 0.01 -0.04 0.95 0.59 1auyB1 LEU 20 H 0.48 0.08 0.08 -0.55 8.37 8.46 1auyB1 LEU 20 HA 0.11 0.06 0.43 -0.75 4.35 4.20 1auyB1 LEU 20 HB2 0.19 -0.09 0.14 -0.04 1.64 1.83 1auyB1 LEU 20 HB3 0.17 0.01 0.08 -0.04 1.64 1.86 1auyB1 LEU 20 HG 0.06 -0.08 -0.01 -0.04 1.64 1.56 1auyB1 LEU 20 HD13 0.07 0.03 -0.08 -0.04 0.93 0.91 1auyB1 LEU 20 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 1auyB1 PRO 21 HA 0.03 0.01 0.45 -0.51 4.44 4.42 1auyB1 PRO 21 HB2 0.02 0.10 -0.05 -0.04 2.28 2.31 1auyB1 PRO 21 HB3 0.03 -0.00 0.13 -0.04 2.02 2.14 1auyB1 PRO 21 HG2 0.04 0.04 0.01 -0.04 2.03 2.07 1auyB1 PRO 21 HG3 0.03 0.00 0.05 -0.04 2.03 2.08 1auyB1 PRO 21 HD2 0.06 0.00 0.22 -0.04 3.68 3.92 1auyB1 PRO 21 HD3 0.05 0.15 0.24 -0.04 3.65 4.05 1auyB1 ALA 22 H 0.01 0.06 0.13 -0.55 8.40 8.05 1auyB1 ALA 22 HA 0.01 0.03 0.33 -0.75 4.34 3.95 1auyB1 ALA 22 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1auyB1 VAL 23 H 0.01 0.06 0.14 -0.55 8.24 7.90 1auyB1 VAL 23 HA 0.02 0.08 0.48 -0.75 4.13 3.95 1auyB1 VAL 23 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 1auyB1 VAL 23 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.88 1auyB1 VAL 23 HG23 0.02 0.06 0.02 -0.04 0.95 1.00 1auyB1 PRO 24 HA -0.00 0.05 0.51 -0.51 4.44 4.49 1auyB1 PRO 24 HB2 0.00 -0.00 0.01 -0.04 2.28 2.24 1auyB1 PRO 24 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 1auyB1 PRO 24 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1auyB1 PRO 24 HG3 0.01 0.00 0.08 -0.04 2.03 2.09 1auyB1 PRO 24 HD2 0.01 0.04 0.24 -0.04 3.68 3.94 1auyB1 PRO 24 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 1auyB1 GLY 25 H -0.01 0.21 0.20 -0.55 8.43 8.29 1auyB1 GLY 25 HA2 -0.00 -0.04 0.25 -0.51 4.01 3.70 1auyB1 GLY 25 HA3 -0.00 0.20 0.64 -0.51 4.01 4.34 1auyB1 PRO 26 HA -0.01 0.01 0.58 -0.51 4.44 4.51 1auyB1 PRO 26 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.32 1auyB1 PRO 26 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.04 1auyB1 PRO 26 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 1auyB1 PRO 26 HG3 0.00 0.01 0.06 -0.04 2.03 2.05 1auyB1 PRO 26 HD2 -0.00 0.14 0.20 -0.04 3.68 3.98 1auyB1 PRO 26 HD3 -0.00 0.08 0.15 -0.04 3.65 3.83 1auyB1 SER 27 H -0.03 0.03 0.15 -0.55 8.46 8.07 1auyB1 SER 27 HA -0.07 0.12 0.38 -0.75 4.49 4.16 1auyB1 SER 27 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.96 1auyB1 SER 27 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.87 1auyB1 PRO 28 HA -0.03 0.04 0.55 -0.51 4.44 4.49 1auyB1 PRO 28 HB2 -0.06 0.04 0.03 -0.04 2.28 2.24 1auyB1 PRO 28 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 1auyB1 PRO 28 HG2 -0.50 0.03 -0.08 -0.04 2.03 1.43 1auyB1 PRO 28 HG3 -0.68 0.02 -0.01 -0.04 2.03 1.31 1auyB1 PRO 28 HD2 -0.19 0.02 0.17 -0.04 3.68 3.64 1auyB1 PRO 28 HD3 -0.15 0.21 0.16 -0.04 3.65 3.83 1auyB1 LEU 29 H 0.02 0.06 0.18 -0.55 8.37 8.08 1auyB1 LEU 29 HA -0.00 0.07 0.47 -0.75 4.35 4.13 1auyB1 LEU 29 HB2 0.06 -0.06 0.13 -0.04 1.64 1.72 1auyB1 LEU 29 HB3 0.04 0.06 0.01 -0.04 1.64 1.71 1auyB1 LEU 29 HG 0.04 -0.01 0.05 -0.04 1.64 1.67 1auyB1 LEU 29 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1auyB1 LEU 29 HD23 0.02 0.00 0.08 -0.04 0.89 0.95 1auyB1 THR 30 H 0.01 0.20 0.26 -0.55 8.28 8.20 1auyB1 THR 30 HA 0.07 0.26 1.00 -0.75 4.39 4.98 1auyB1 THR 30 HB 0.08 0.12 0.01 -0.04 4.32 4.49 1auyB1 THR 30 HG23 -0.07 -0.00 -0.27 -0.04 1.22 0.83 1auyB1 ILE 31 H -0.07 0.52 0.34 -0.55 8.25 8.48 1auyB1 ILE 31 HA -0.01 0.17 0.87 -0.75 4.18 4.46 1auyB1 ILE 31 HB -0.04 0.07 -0.09 -0.04 1.89 1.80 1auyB1 ILE 31 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.36 1auyB1 ILE 31 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.98 1auyB1 ILE 31 HG23 0.02 -0.00 0.07 -0.04 0.93 0.97 1auyB1 ILE 31 HD13 -0.54 0.02 -0.06 -0.04 0.88 0.26 1auyB1 LYS 32 H -0.00 0.27 0.24 -0.55 8.42 8.37 1auyB1 LYS 32 HA -0.01 0.45 1.15 -0.75 4.32 5.15 1auyB1 LYS 32 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1auyB1 LYS 32 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 1auyB1 LYS 32 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 1auyB1 LYS 32 HG3 0.00 -0.05 -0.32 -0.04 1.46 1.05 1auyB1 LYS 32 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1auyB1 LYS 32 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.55 1auyB1 LYS 32 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1auyB1 LYS 32 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1auyB1 GLN 33 H 0.03 0.54 0.29 -0.55 8.47 8.79 1auyB1 GLN 33 HA 0.05 0.17 0.83 -0.75 4.36 4.65 1auyB1 GLN 33 HB2 0.05 -0.06 0.08 -0.04 2.15 2.18 1auyB1 GLN 33 HB3 0.08 0.09 0.04 -0.04 2.02 2.19 1auyB1 GLN 33 HG2 0.02 -0.02 -0.44 -0.04 2.40 1.91 1auyB1 GLN 33 HG3 0.06 0.01 -0.09 -0.04 2.39 2.33 1auyB1 GLN 33 HE21 0.06 -0.03 0.03 -0.04 6.97 6.98 1auyB1 GLN 33 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.68 1auyB1 PRO 34 HA 0.01 0.20 0.93 -0.51 4.44 5.07 1auyB1 PRO 34 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 1auyB1 PRO 34 HB3 0.03 -0.01 0.08 -0.04 2.02 2.07 1auyB1 PRO 34 HG2 0.04 0.02 -0.01 -0.04 2.03 2.04 1auyB1 PRO 34 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1auyB1 PRO 34 HD2 0.05 0.11 0.25 -0.04 3.68 4.05 1auyB1 PRO 34 HD3 0.04 0.14 0.09 -0.04 3.65 3.88 1auyB1 PHE 35 H -0.35 0.52 0.42 -0.55 8.34 8.37 1auyB1 PHE 35 HA -0.02 0.11 0.60 -0.75 4.62 4.56 1auyB1 PHE 35 HB2 -0.03 -0.07 -0.03 -0.04 3.15 2.98 1auyB1 PHE 35 HB3 -0.02 0.15 -0.40 -0.04 3.06 2.75 1auyB1 PHE 35 HD2 -0.06 0.03 -0.35 -0.04 7.28 6.87 1auyB1 PHE 35 HE2 -0.07 0.03 -0.28 -0.04 7.38 7.02 1auyB1 PHE 35 HZ -0.08 0.03 -0.23 -0.04 7.32 6.99 1auyB1 GLN 36 H 0.13 0.26 0.12 -0.55 8.47 8.44 1auyB1 GLN 36 HA -0.15 0.24 0.85 -0.75 4.36 4.54 1auyB1 GLN 36 HB2 -0.09 0.02 -0.07 -0.04 2.15 1.97 1auyB1 GLN 36 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1auyB1 GLN 36 HG2 -0.01 -0.03 -0.44 -0.04 2.40 1.87 1auyB1 GLN 36 HG3 -0.06 -0.02 -0.18 -0.04 2.39 2.08 1auyB1 GLN 36 HE21 0.03 0.03 -0.09 -0.04 6.97 6.91 1auyB1 GLN 36 HE22 0.08 -0.03 -0.12 -0.04 7.69 7.57 1auyB1 SER 37 H 0.11 0.71 0.31 -0.55 8.46 9.04 1auyB1 SER 37 HA 0.06 0.23 1.10 -0.75 4.49 5.12 1auyB1 SER 37 HB2 0.04 0.03 0.13 -0.04 3.95 4.11 1auyB1 SER 37 HB3 0.09 -0.10 -0.02 -0.04 3.93 3.87 1auyB1 GLU 38 H 0.04 0.16 0.17 -0.55 8.60 8.42 1auyB1 GLU 38 HA -0.05 0.09 0.70 -0.75 4.29 4.27 1auyB1 GLU 38 HB2 0.10 -0.00 0.16 -0.04 2.09 2.30 1auyB1 GLU 38 HB3 0.07 0.00 -0.05 -0.04 1.99 1.97 1auyB1 GLU 38 HG2 -0.14 0.01 -0.03 -0.04 2.34 2.15 1auyB1 GLU 38 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 1auyB1 VAL 39 H -0.05 0.84 0.51 -0.55 8.24 8.99 1auyB1 VAL 39 HA 0.02 0.16 0.98 -0.75 4.13 4.53 1auyB1 VAL 39 HB -0.01 0.10 -0.01 -0.04 2.12 2.16 1auyB1 VAL 39 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 1auyB1 VAL 39 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.79 1auyB1 LEU 40 H -0.10 0.23 0.26 -0.55 8.37 8.21 1auyB1 LEU 40 HA 0.07 0.11 0.60 -0.75 4.35 4.38 1auyB1 LEU 40 HB2 -0.02 -0.03 -0.58 -0.04 1.64 0.97 1auyB1 LEU 40 HB3 -0.02 -0.06 -0.12 -0.04 1.64 1.40 1auyB1 LEU 40 HG 0.02 0.13 0.04 -0.04 1.64 1.79 1auyB1 LEU 40 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.65 1auyB1 LEU 40 HD23 0.04 -0.06 -0.17 -0.04 0.89 0.66 1auyB1 PHE 41 H 0.22 0.25 0.02 -0.55 8.34 8.28 1auyB1 PHE 41 HA 0.00 0.17 0.99 -0.75 4.62 5.02 1auyB1 PHE 41 HB2 -0.01 0.01 0.18 -0.04 3.15 3.29 1auyB1 PHE 41 HB3 -0.01 0.01 0.15 -0.04 3.06 3.17 1auyB1 PHE 41 HD2 -0.01 -0.01 -0.09 -0.04 7.28 7.13 1auyB1 PHE 41 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1auyB1 PHE 41 HZ -0.02 0.01 -0.03 -0.04 7.32 7.25 1auyB1 ALA 42 H 0.01 0.37 -0.01 -0.55 8.40 8.22 1auyB1 ALA 42 HA 0.05 0.19 0.87 -0.75 4.34 4.70 1auyB1 ALA 42 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1auyB1 GLY 43 H 0.02 0.20 0.09 -0.55 8.43 8.19 1auyB1 GLY 43 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 1auyB1 GLY 43 HA3 0.01 -0.12 0.98 -0.51 4.01 4.36 1auyB1 THR 44 H -0.00 0.10 -0.06 -0.55 8.28 7.76 1auyB1 THR 44 HA -0.07 0.28 0.64 -0.75 4.39 4.48 1auyB1 THR 44 HB -0.04 0.06 -0.01 -0.04 4.32 4.28 1auyB1 THR 44 HG23 -0.08 0.07 -0.46 -0.04 1.22 0.71 1auyB1 LYS 45 H -0.00 0.07 -0.11 -0.55 8.42 7.82 1auyB1 LYS 45 HA -0.00 0.12 0.39 -0.75 4.32 4.08 1auyB1 LYS 45 HB2 -0.00 0.01 0.11 -0.04 1.87 1.96 1auyB1 LYS 45 HB3 -0.01 0.20 -0.06 -0.04 1.79 1.88 1auyB1 LYS 45 HG2 -0.00 -0.18 -0.17 -0.04 1.46 1.07 1auyB1 LYS 45 HG3 0.00 0.16 -0.23 -0.04 1.46 1.35 1auyB1 LYS 45 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 1auyB1 LYS 45 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 1auyB1 LYS 45 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1auyB1 LYS 45 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.85 1auyB1 ASP 46 H 0.00 0.17 0.13 -0.55 8.40 8.15 1auyB1 ASP 46 HA 0.01 0.07 0.39 -0.75 4.63 4.34 1auyB1 ASP 46 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 1auyB1 ASP 46 HB3 0.00 0.07 0.13 -0.04 2.70 2.86 1auyB1 ALA 47 H 0.00 0.60 0.41 -0.55 8.40 8.87 1auyB1 ALA 47 HA -0.00 0.05 0.49 -0.75 4.34 4.13 1auyB1 ALA 47 HB3 0.01 0.03 -0.04 -0.04 1.41 1.36 1auyB1 GLU 48 H -0.01 0.23 0.22 -0.55 8.60 8.50 1auyB1 GLU 48 HA -0.02 0.19 0.95 -0.75 4.29 4.65 1auyB1 GLU 48 HB2 -0.02 0.12 0.25 -0.04 2.09 2.39 1auyB1 GLU 48 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 1auyB1 GLU 48 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 1auyB1 GLU 48 HG3 -0.01 0.03 -0.08 -0.04 2.34 2.24 1auyB1 ALA 49 H -0.03 0.86 0.44 -0.55 8.40 9.12 1auyB1 ALA 49 HA -0.01 0.16 0.74 -0.75 4.34 4.47 1auyB1 ALA 49 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.34 1auyB1 SER 50 H -0.02 0.17 -0.02 -0.55 8.46 8.05 1auyB1 SER 50 HA -0.04 0.27 0.82 -0.75 4.49 4.79 1auyB1 SER 50 HB2 -0.02 -0.03 -0.17 -0.04 3.95 3.69 1auyB1 SER 50 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.01 1auyB1 LEU 51 H -0.04 0.23 0.13 -0.55 8.37 8.15 1auyB1 LEU 51 HA 0.00 0.11 0.67 -0.75 4.35 4.38 1auyB1 LEU 51 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 1auyB1 LEU 51 HB3 0.02 0.00 -0.08 -0.04 1.64 1.54 1auyB1 LEU 51 HG 0.00 -0.00 -0.01 -0.04 1.64 1.59 1auyB1 LEU 51 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1auyB1 LEU 51 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.74 1auyB1 THR 52 H 0.02 0.22 0.10 -0.55 8.28 8.07 1auyB1 THR 52 HA 0.06 0.22 0.89 -0.75 4.39 4.81 1auyB1 THR 52 HB 0.02 -0.04 0.21 -0.04 4.32 4.47 1auyB1 THR 52 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.16 1auyB1 ILE 53 H 0.13 0.36 0.05 -0.55 8.25 8.23 1auyB1 ILE 53 HA 0.08 -0.07 0.26 -0.75 4.18 3.69 1auyB1 ILE 53 HB 0.12 0.14 0.01 -0.04 1.89 2.12 1auyB1 ILE 53 HG12 0.31 0.04 -0.18 -0.04 1.49 1.62 1auyB1 ILE 53 HG13 0.38 0.01 -0.15 -0.04 1.21 1.40 1auyB1 ILE 53 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.87 1auyB1 ILE 53 HD13 0.26 -0.03 -0.11 -0.04 0.88 0.96 1auyB1 ALA 54 H 0.05 0.16 -0.40 -0.55 8.40 7.66 1auyB1 ALA 54 HA -0.01 0.04 0.32 -0.75 4.34 3.94 1auyB1 ALA 54 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1auyB1 ASN 55 H 0.00 0.71 -0.29 -0.55 8.53 8.41 1auyB1 ASN 55 HA -0.03 0.28 0.95 -0.75 4.76 5.20 1auyB1 ASN 55 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.86 1auyB1 ASN 55 HB3 -0.02 -0.05 0.12 -0.04 2.79 2.80 1auyB1 ASN 55 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1auyB1 ASN 55 HD22 0.00 -0.04 0.02 -0.04 7.74 7.69 1auyB1 ILE 56 H -0.03 0.39 -0.08 -0.55 8.25 7.98 1auyB1 ILE 56 HA -0.02 0.08 0.55 -0.75 4.18 4.04 1auyB1 ILE 56 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 1auyB1 ILE 56 HG12 -0.08 0.40 0.13 -0.04 1.49 1.90 1auyB1 ILE 56 HG13 -0.16 -0.30 -0.08 -0.04 1.21 0.63 1auyB1 ILE 56 HG23 0.02 0.02 -0.06 -0.04 0.93 0.88 1auyB1 ILE 56 HD13 0.10 -0.00 -0.04 -0.04 0.88 0.89 1auyB1 ASP 57 H -0.02 0.16 0.17 -0.55 8.40 8.16 1auyB1 ASP 57 HA -0.04 0.13 0.44 -0.75 4.63 4.40 1auyB1 ASP 57 HB2 -0.02 0.04 0.03 -0.04 2.71 2.73 1auyB1 ASP 57 HB3 -0.01 0.08 0.17 -0.04 2.70 2.89 1auyB1 SER 58 H -0.07 0.07 -0.16 -0.55 8.46 7.75 1auyB1 SER 58 HA -0.07 0.08 0.33 -0.75 4.49 4.08 1auyB1 SER 58 HB2 -0.30 -0.03 -0.06 -0.04 3.95 3.52 1auyB1 SER 58 HB3 -0.07 0.07 -0.08 -0.04 3.93 3.80 1auyB1 VAL 59 H -0.38 0.05 -0.25 -0.55 8.24 7.11 1auyB1 VAL 59 HA -0.40 -0.01 0.26 -0.75 4.13 3.22 1auyB1 VAL 59 HB -0.21 0.13 -0.03 -0.04 2.12 1.97 1auyB1 VAL 59 HG13 -0.12 0.02 -0.15 -0.04 0.97 0.67 1auyB1 VAL 59 HG23 -0.66 -0.05 -0.08 -0.04 0.95 0.13 1auyB1 SER 60 H -0.13 0.46 -0.49 -0.55 8.46 7.76 1auyB1 SER 60 HA -0.08 0.13 0.43 -0.75 4.49 4.22 1auyB1 SER 60 HB2 -0.06 0.07 -0.11 -0.04 3.95 3.80 1auyB1 SER 60 HB3 -0.07 0.00 0.10 -0.04 3.93 3.92 1auyB1 THR 61 H -0.07 0.69 0.13 -0.55 8.28 8.48 1auyB1 THR 61 HA -0.09 0.01 0.28 -0.75 4.39 3.83 1auyB1 THR 61 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 1auyB1 THR 61 HG23 -0.04 0.10 0.08 -0.04 1.22 1.32 1auyB1 LEU 62 H -0.07 0.68 -0.38 -0.55 8.37 8.05 1auyB1 LEU 62 HA 0.06 0.01 0.40 -0.75 4.35 4.07 1auyB1 LEU 62 HB2 -0.08 0.10 0.02 -0.04 1.64 1.65 1auyB1 LEU 62 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.47 1auyB1 LEU 62 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1auyB1 LEU 62 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 1auyB1 LEU 62 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1auyB1 THR 63 H -0.03 0.51 -0.18 -0.55 8.28 8.03 1auyB1 THR 63 HA 0.20 0.04 0.50 -0.75 4.39 4.38 1auyB1 THR 63 HB 0.04 -0.06 0.05 -0.04 4.32 4.30 1auyB1 THR 63 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.13 1auyB1 THR 64 H -0.12 0.31 -0.47 -0.55 8.28 7.46 1auyB1 THR 64 HA -0.17 0.10 0.28 -0.75 4.39 3.84 1auyB1 THR 64 HB -0.36 -0.06 0.05 -0.04 4.32 3.91 1auyB1 THR 64 HG23 -0.21 0.06 -0.01 -0.04 1.22 1.02 1auyB1 PHE 65 H -0.17 0.16 -0.20 -0.55 8.34 7.58 1auyB1 PHE 65 HA -0.19 0.27 0.82 -0.75 4.62 4.77 1auyB1 PHE 65 HB2 -0.48 0.02 0.01 -0.04 3.15 2.66 1auyB1 PHE 65 HB3 -0.39 -0.06 0.14 -0.04 3.06 2.71 1auyB1 PHE 65 HD2 -0.09 0.08 -0.03 -0.04 7.28 7.20 1auyB1 PHE 65 HE2 -0.04 0.00 -0.15 -0.04 7.38 7.16 1auyB1 PHE 65 HZ -0.03 0.00 0.03 -0.04 7.32 7.28 1auyB1 TYR 66 H 0.02 0.41 -0.45 -0.55 8.29 7.72 1auyB1 TYR 66 HA 0.05 0.11 0.76 -0.75 4.56 4.72 1auyB1 TYR 66 HB2 0.00 0.05 -0.06 -0.04 3.06 3.01 1auyB1 TYR 66 HB3 0.00 0.03 0.03 -0.04 2.98 3.00 1auyB1 TYR 66 HD2 0.07 0.00 -0.24 -0.04 7.15 6.93 1auyB1 TYR 66 HE2 0.09 0.03 -0.11 -0.04 6.85 6.82 1auyB1 ARG 67 H 0.09 0.61 0.23 -0.55 8.46 8.84 1auyB1 ARG 67 HA -0.11 0.16 0.82 -0.75 4.34 4.45 1auyB1 ARG 67 HB2 -0.05 0.08 -0.06 -0.04 1.90 1.83 1auyB1 ARG 67 HB3 -0.23 -0.02 0.05 -0.04 1.80 1.56 1auyB1 ARG 67 HG2 -0.37 -0.10 -0.03 -0.04 1.67 1.12 1auyB1 ARG 67 HG3 -0.19 0.03 0.10 -0.04 1.67 1.56 1auyB1 ARG 67 HD2 -0.06 -0.07 0.00 -0.04 3.22 3.06 1auyB1 ARG 67 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1auyB1 HIS 68 H 0.01 0.25 0.19 -0.55 8.41 8.32 1auyB1 HIS 68 HA -0.05 0.40 0.79 -0.75 4.63 5.01 1auyB1 HIS 68 HB2 -0.81 -0.02 0.10 -0.04 3.26 2.50 1auyB1 HIS 68 HB3 -0.19 -0.04 0.04 -0.04 3.20 2.97 1auyB1 HIS 68 HD2 -0.17 0.15 -0.02 -0.04 6.97 6.89 1auyB1 HIS 68 HE1 0.06 -0.06 -0.02 -0.04 7.75 7.68 1auyB1 ALA 69 H 0.06 0.69 0.35 -0.55 8.40 8.95 1auyB1 ALA 69 HA -0.01 0.26 0.98 -0.75 4.34 4.81 1auyB1 ALA 69 HB3 0.01 0.00 -0.13 -0.04 1.41 1.25 1auyB1 SER 70 H 0.02 0.59 0.36 -0.55 8.46 8.88 1auyB1 SER 70 HA 0.02 0.08 1.14 -0.75 4.49 4.98 1auyB1 SER 70 HB2 0.03 0.03 0.06 -0.04 3.95 4.04 1auyB1 SER 70 HB3 0.02 0.10 -0.13 -0.04 3.93 3.88 1auyB1 LEU 71 H 0.02 0.60 0.33 -0.55 8.37 8.77 1auyB1 LEU 71 HA 0.07 0.13 0.76 -0.75 4.35 4.55 1auyB1 LEU 71 HB2 0.01 0.00 0.19 -0.04 1.64 1.80 1auyB1 LEU 71 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 1auyB1 LEU 71 HG 0.04 0.01 0.02 -0.04 1.64 1.66 1auyB1 LEU 71 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.88 1auyB1 LEU 71 HD23 0.17 0.02 -0.06 -0.04 0.89 0.97 1auyB1 GLU 72 H 0.05 0.74 0.50 -0.55 8.60 9.35 1auyB1 GLU 72 HA 0.01 0.19 0.93 -0.75 4.29 4.67 1auyB1 GLU 72 HB2 0.04 0.03 0.06 -0.04 2.09 2.17 1auyB1 GLU 72 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 1auyB1 GLU 72 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 1auyB1 GLU 72 HG3 0.03 0.03 -0.14 -0.04 2.34 2.21 1auyB1 SER 73 H 0.06 0.24 0.36 -0.55 8.46 8.58 1auyB1 SER 73 HA 0.07 0.15 0.58 -0.75 4.49 4.54 1auyB1 SER 73 HB2 0.32 0.00 0.04 -0.04 3.95 4.28 1auyB1 SER 73 HB3 0.10 0.14 -0.07 -0.04 3.93 4.06 1auyB1 LEU 74 H 0.23 0.27 0.11 -0.55 8.37 8.43 1auyB1 LEU 74 HA -0.20 0.32 0.83 -0.75 4.35 4.55 1auyB1 LEU 74 HB2 -0.02 0.13 -0.28 -0.04 1.64 1.43 1auyB1 LEU 74 HB3 -0.17 -0.05 -0.01 -0.04 1.64 1.37 1auyB1 LEU 74 HG 0.05 -0.00 -0.06 -0.04 1.64 1.58 1auyB1 LEU 74 HD13 -0.37 -0.02 -0.17 -0.04 0.93 0.33 1auyB1 LEU 74 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 1auyB1 TRP 75 H -0.48 0.70 0.39 -0.55 7.97 8.03 1auyB1 TRP 75 HA 0.03 0.06 0.73 -0.75 4.62 4.69 1auyB1 TRP 75 HB2 0.07 0.05 -0.14 -0.04 3.23 3.17 1auyB1 TRP 75 HB3 -0.04 -0.03 -0.01 -0.04 3.23 3.11 1auyB1 TRP 75 HD1 0.01 0.11 -0.44 -0.04 7.22 6.87 1auyB1 TRP 75 HE1 -0.03 0.03 -0.16 -0.04 10.20 10.00 1auyB1 TRP 75 HE3 -0.10 -0.20 -0.31 -0.04 7.59 6.94 1auyB1 TRP 75 HZ2 -0.06 0.03 -0.12 -0.04 7.44 7.26 1auyB1 TRP 75 HZ3 -0.10 -0.06 -0.21 -0.04 7.13 6.72 1auyB1 TRP 75 HH2 -0.09 0.02 -0.15 -0.04 7.19 6.93 1auyB1 VAL 76 H 0.65 0.58 0.20 -0.55 8.24 9.12 1auyB1 VAL 76 HA 0.14 0.22 1.09 -0.75 4.13 4.82 1auyB1 VAL 76 HB 0.17 -0.04 0.00 -0.04 2.12 2.21 1auyB1 VAL 76 HG13 0.19 0.08 0.04 -0.04 0.97 1.23 1auyB1 VAL 76 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.80 1auyB1 THR 77 H 0.05 0.63 0.28 -0.55 8.28 8.69 1auyB1 THR 77 HA 0.02 0.39 1.08 -0.75 4.39 5.13 1auyB1 THR 77 HB 0.22 -0.00 -0.11 -0.04 4.32 4.39 1auyB1 THR 77 HG23 0.13 -0.04 -0.10 -0.04 1.22 1.16 1auyB1 ILE 78 H -0.13 0.60 0.28 -0.55 8.25 8.45 1auyB1 ILE 78 HA -0.05 0.08 0.78 -0.75 4.18 4.24 1auyB1 ILE 78 HB -0.13 -0.06 0.20 -0.04 1.89 1.85 1auyB1 ILE 78 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.30 1auyB1 ILE 78 HG13 -0.06 -0.01 -0.09 -0.04 1.21 1.01 1auyB1 ILE 78 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 1auyB1 ILE 78 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 1auyB1 HIS 79 H 0.09 0.61 0.29 -0.55 8.41 8.86 1auyB1 HIS 79 HA -0.02 0.19 0.95 -0.75 4.63 5.00 1auyB1 HIS 79 HB2 -0.05 -0.13 0.28 -0.04 3.26 3.32 1auyB1 HIS 79 HB3 -0.02 0.08 0.03 -0.04 3.20 3.25 1auyB1 HIS 79 HD2 -0.07 0.26 0.14 -0.04 6.97 7.26 1auyB1 HIS 79 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.64 1auyB1 PRO 80 HA 0.04 0.17 0.56 -0.51 4.44 4.69 1auyB1 PRO 80 HB2 0.03 0.11 0.01 -0.04 2.28 2.39 1auyB1 PRO 80 HB3 0.03 -0.05 0.09 -0.04 2.02 2.05 1auyB1 PRO 80 HG2 -0.00 -0.02 -0.20 -0.04 2.03 1.76 1auyB1 PRO 80 HG3 -0.00 -0.05 -0.08 -0.04 2.03 1.85 1auyB1 PRO 80 HD2 0.02 0.19 0.05 -0.04 3.68 3.89 1auyB1 PRO 80 HD3 -0.03 0.25 0.06 -0.04 3.65 3.90 1auyB1 THR 81 H 0.05 0.51 0.30 -0.55 8.28 8.59 1auyB1 THR 81 HA 0.04 0.24 0.84 -0.75 4.39 4.76 1auyB1 THR 81 HB 0.05 -0.14 0.15 -0.04 4.32 4.34 1auyB1 THR 81 HG23 0.05 0.04 -0.28 -0.04 1.22 0.98 1auyB1 LEU 82 H 0.04 0.18 0.14 -0.55 8.37 8.19 1auyB1 LEU 82 HA 0.05 0.14 0.39 -0.75 4.35 4.17 1auyB1 LEU 82 HB2 0.04 0.04 0.11 -0.04 1.64 1.78 1auyB1 LEU 82 HB3 0.04 0.01 0.13 -0.04 1.64 1.77 1auyB1 LEU 82 HG 0.05 0.05 -0.31 -0.04 1.64 1.40 1auyB1 LEU 82 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1auyB1 LEU 82 HD23 0.04 -0.06 0.05 -0.04 0.89 0.88 1auyB1 GLN 83 H 0.06 0.09 -0.30 -0.55 8.47 7.78 1auyB1 GLN 83 HA 0.18 0.13 0.56 -0.75 4.36 4.47 1auyB1 GLN 83 HB2 0.03 0.01 -0.09 -0.04 2.15 2.06 1auyB1 GLN 83 HB3 0.03 0.06 -0.22 -0.04 2.02 1.85 1auyB1 GLN 83 HG2 -0.12 -0.10 -0.09 -0.04 2.40 2.06 1auyB1 GLN 83 HG3 -0.17 0.03 0.04 -0.04 2.39 2.24 1auyB1 GLN 83 HE21 0.05 0.02 -0.09 -0.04 6.97 6.90 1auyB1 GLN 83 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.53 1auyB1 ALA 84 H 0.08 0.38 -0.39 -0.55 8.40 7.93 1auyB1 ALA 84 HA 0.13 0.16 0.32 -0.75 4.34 4.19 1auyB1 ALA 84 HB3 0.06 0.09 0.12 -0.04 1.41 1.64 1auyB1 PRO 85 HA 0.02 -0.08 0.24 -0.51 4.44 4.11 1auyB1 PRO 85 HB2 0.01 0.05 -0.02 -0.04 2.28 2.29 1auyB1 PRO 85 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1auyB1 PRO 85 HG2 0.03 0.06 0.03 -0.04 2.03 2.11 1auyB1 PRO 85 HG3 0.03 0.05 -0.01 -0.04 2.03 2.05 1auyB1 PRO 85 HD2 0.07 0.33 -0.16 -0.04 3.68 3.88 1auyB1 PRO 85 HD3 0.06 0.25 0.07 -0.04 3.65 3.98 1auyB1 THR 86 H 0.07 0.22 -0.57 -0.55 8.28 7.45 1auyB1 THR 86 HA -0.17 0.07 0.57 -0.75 4.39 4.11 1auyB1 THR 86 HB -0.14 0.12 -0.06 -0.04 4.32 4.21 1auyB1 THR 86 HG23 -0.39 -0.01 0.06 -0.04 1.22 0.84 1auyB1 PHE 87 H 0.17 0.22 -0.20 -0.55 8.34 7.98 1auyB1 PHE 87 HA 0.01 0.17 0.86 -0.75 4.62 4.91 1auyB1 PHE 87 HB2 0.02 -0.02 0.16 -0.04 3.15 3.26 1auyB1 PHE 87 HB3 0.01 -0.02 0.13 -0.04 3.06 3.14 1auyB1 PHE 87 HD2 0.01 0.16 0.01 -0.04 7.28 7.42 1auyB1 PHE 87 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 1auyB1 PHE 87 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.24 1auyB1 PRO 88 HA 0.06 0.25 0.38 -0.51 4.44 4.62 1auyB1 PRO 88 HB2 0.04 -0.07 -0.07 -0.04 2.28 2.13 1auyB1 PRO 88 HB3 0.03 0.09 -0.14 -0.04 2.02 1.96 1auyB1 PRO 88 HG2 -0.00 -0.03 -0.01 -0.04 2.03 1.95 1auyB1 PRO 88 HG3 0.01 0.00 -0.20 -0.04 2.03 1.80 1auyB1 PRO 88 HD2 0.00 0.08 0.07 -0.04 3.68 3.79 1auyB1 PRO 88 HD3 -0.04 0.12 -0.35 -0.04 3.65 3.34 1auyB1 THR 89 H 0.06 0.82 0.30 -0.55 8.28 8.90 1auyB1 THR 89 HA 0.05 0.18 0.99 -0.75 4.39 4.86 1auyB1 THR 89 HB 0.05 -0.10 0.02 -0.04 4.32 4.25 1auyB1 THR 89 HG23 0.04 0.00 -0.14 -0.04 1.22 1.07 1auyB1 THR 90 H 0.03 0.41 0.24 -0.55 8.28 8.42 1auyB1 THR 90 HA 0.04 0.24 0.88 -0.75 4.39 4.79 1auyB1 THR 90 HB 0.01 -0.06 0.19 -0.04 4.32 4.41 1auyB1 THR 90 HG23 -0.01 -0.01 -0.16 -0.04 1.22 0.99 1auyB1 VAL 91 H 0.07 0.76 0.41 -0.55 8.24 8.93 1auyB1 VAL 91 HA 0.03 0.32 1.09 -0.75 4.13 4.81 1auyB1 VAL 91 HB 0.18 -0.07 0.16 -0.04 2.12 2.35 1auyB1 VAL 91 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 1auyB1 VAL 91 HG23 0.05 0.01 -0.22 -0.04 0.95 0.75 1auyB1 GLY 92 H -0.02 0.69 0.36 -0.55 8.43 8.92 1auyB1 GLY 92 HA2 -0.18 0.21 1.12 -0.51 4.01 4.65 1auyB1 GLY 92 HA3 -0.09 -0.04 0.36 -0.51 4.01 3.73 1auyB1 VAL 93 H -0.18 0.94 0.48 -0.55 8.24 8.92 1auyB1 VAL 93 HA -0.14 0.30 1.07 -0.75 4.13 4.61 1auyB1 VAL 93 HB 0.10 0.02 0.05 -0.04 2.12 2.24 1auyB1 VAL 93 HG13 -0.21 -0.02 -0.09 -0.04 0.97 0.60 1auyB1 VAL 93 HG23 0.18 0.00 -0.30 -0.04 0.95 0.79 1auyB1 CYS 94 H -0.28 0.35 0.24 -0.55 8.50 8.27 1auyB1 CYS 94 HA -0.07 0.10 0.54 -0.75 4.58 4.40 1auyB1 CYS 94 HB2 -0.07 0.05 -0.01 -0.04 2.97 2.90 1auyB1 CYS 94 HB3 -0.07 -0.03 -0.01 -0.04 2.97 2.82 1auyB1 TRP 95 H 0.21 0.18 0.12 -0.55 7.97 7.94 1auyB1 TRP 95 HA 0.03 0.22 0.96 -0.75 4.62 5.08 1auyB1 TRP 95 HB2 0.04 0.01 0.14 -0.04 3.23 3.38 1auyB1 TRP 95 HB3 0.04 0.02 -0.05 -0.04 3.23 3.20 1auyB1 TRP 95 HD1 0.05 0.04 -0.05 -0.04 7.22 7.23 1auyB1 TRP 95 HE1 0.09 0.32 -0.24 -0.04 10.20 10.34 1auyB1 TRP 95 HE3 0.04 0.12 -0.20 -0.04 7.59 7.51 1auyB1 TRP 95 HZ2 0.08 -0.08 -0.12 -0.04 7.44 7.28 1auyB1 TRP 95 HZ3 0.04 -0.05 -0.23 -0.04 7.13 6.85 1auyB1 TRP 95 HH2 0.02 -0.01 -0.23 -0.04 7.19 6.94 1auyB1 VAL 96 H 0.24 0.71 0.36 -0.55 8.24 9.00 1auyB1 VAL 96 HA 0.15 0.16 0.77 -0.75 4.13 4.45 1auyB1 VAL 96 HB 0.08 0.02 0.10 -0.04 2.12 2.28 1auyB1 VAL 96 HG13 0.08 -0.05 -0.32 -0.04 0.97 0.64 1auyB1 VAL 96 HG23 0.06 0.04 -0.18 -0.04 0.95 0.83 1auyB1 PRO 97 HA 0.08 0.19 0.41 -0.51 4.44 4.60 1auyB1 PRO 97 HB2 0.05 -0.19 0.01 -0.04 2.28 2.12 1auyB1 PRO 97 HB3 0.05 0.09 0.16 -0.04 2.02 2.29 1auyB1 PRO 97 HG2 0.05 0.04 0.08 -0.04 2.03 2.15 1auyB1 PRO 97 HG3 0.06 0.22 0.07 -0.04 2.03 2.35 1auyB1 PRO 97 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 1auyB1 PRO 97 HD3 0.09 0.15 0.22 -0.04 3.65 4.07 1auyB1 ALA 98 H 0.07 0.55 0.09 -0.55 8.40 8.56 1auyB1 ALA 98 HA 0.06 0.03 0.31 -0.75 4.34 3.99 1auyB1 ALA 98 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 1auyB1 GLN 99 H 0.05 -0.05 -0.21 -0.55 8.47 7.72 1auyB1 GLN 99 HA 0.03 0.09 0.44 -0.75 4.36 4.17 1auyB1 GLN 99 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1auyB1 GLN 99 HB3 0.04 0.09 0.05 -0.04 2.02 2.16 1auyB1 GLN 99 HG2 0.05 -0.06 -0.05 -0.04 2.40 2.29 1auyB1 GLN 99 HG3 0.04 0.01 -0.12 -0.04 2.39 2.28 1auyB1 GLN 99 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 1auyB1 GLN 99 HE22 0.03 0.06 -0.04 -0.04 7.69 7.70 1auyB1 SER 100 H 0.05 0.29 -0.33 -0.55 8.46 7.91 1auyB1 SER 100 HA 0.03 0.04 0.50 -0.75 4.49 4.31 1auyB1 SER 100 HB2 0.05 -0.04 0.11 -0.04 3.95 4.03 1auyB1 SER 100 HB3 0.05 0.12 0.08 -0.04 3.93 4.14 1auyB1 PRO 101 HA 0.02 0.18 0.44 -0.51 4.44 4.56 1auyB1 PRO 101 HB2 0.01 -0.05 0.14 -0.04 2.28 2.34 1auyB1 PRO 101 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1auyB1 PRO 101 HG2 0.02 -0.02 -0.10 -0.04 2.03 1.89 1auyB1 PRO 101 HG3 0.02 -0.00 0.05 -0.04 2.03 2.05 1auyB1 PRO 101 HD2 0.03 0.00 0.21 -0.04 3.68 3.87 1auyB1 PRO 101 HD3 0.02 0.29 0.28 -0.04 3.65 4.21 1auyB1 VAL 102 H 0.02 0.10 -0.72 -0.55 8.24 7.09 1auyB1 VAL 102 HA 0.01 0.06 0.55 -0.75 4.13 3.99 1auyB1 VAL 102 HB 0.02 0.04 -0.09 -0.04 2.12 2.04 1auyB1 VAL 102 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.64 1auyB1 VAL 102 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 1auyB1 THR 103 H 0.00 0.10 0.12 -0.55 8.28 7.95 1auyB1 THR 103 HA -0.01 0.31 0.79 -0.75 4.39 4.73 1auyB1 THR 103 HB -0.00 0.14 0.01 -0.04 4.32 4.42 1auyB1 THR 103 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.17 1auyB1 PRO 104 HA -0.04 0.06 0.24 -0.51 4.44 4.19 1auyB1 PRO 104 HB2 -0.03 -0.01 -0.02 -0.04 2.28 2.18 1auyB1 PRO 104 HB3 -0.04 0.14 0.03 -0.04 2.02 2.11 1auyB1 PRO 104 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.99 1auyB1 PRO 104 HG3 -0.02 0.12 0.05 -0.04 2.03 2.14 1auyB1 PRO 104 HD2 -0.01 0.11 0.19 -0.04 3.68 3.92 1auyB1 PRO 104 HD3 -0.02 0.23 0.14 -0.04 3.65 3.95 1auyB1 ALA 105 H -0.01 0.10 -0.46 -0.55 8.40 7.47 1auyB1 ALA 105 HA -0.02 0.08 0.35 -0.75 4.34 4.00 1auyB1 ALA 105 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1auyB1 GLN 106 H -0.01 0.93 -0.36 -0.55 8.47 8.49 1auyB1 GLN 106 HA -0.01 0.20 0.76 -0.75 4.36 4.56 1auyB1 GLN 106 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 1auyB1 GLN 106 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 1auyB1 GLN 106 HG2 -0.00 0.05 -0.10 -0.04 2.40 2.31 1auyB1 GLN 106 HG3 -0.00 -0.10 -0.17 -0.04 2.39 2.08 1auyB1 GLN 106 HE21 0.01 0.06 -0.03 -0.04 6.97 6.97 1auyB1 GLN 106 HE22 0.00 0.00 -0.05 -0.04 7.69 7.61 1auyB1 ILE 107 H -0.03 0.46 -0.31 -0.55 8.25 7.83 1auyB1 ILE 107 HA -0.03 0.03 0.35 -0.75 4.18 3.78 1auyB1 ILE 107 HB -0.06 0.03 -0.01 -0.04 1.89 1.81 1auyB1 ILE 107 HG12 -0.06 -0.03 -0.14 -0.04 1.49 1.22 1auyB1 ILE 107 HG13 -0.04 0.02 -0.01 -0.04 1.21 1.14 1auyB1 ILE 107 HG23 -0.09 -0.00 -0.28 -0.04 0.93 0.51 1auyB1 ILE 107 HD13 -0.08 -0.02 -0.34 -0.04 0.88 0.40 1auyB1 THR 108 H -0.04 0.14 -0.27 -0.55 8.28 7.57 1auyB1 THR 108 HA -0.05 0.23 0.31 -0.75 4.39 4.13 1auyB1 THR 108 HB -0.03 0.02 0.10 -0.04 4.32 4.37 1auyB1 THR 108 HG23 -0.06 -0.00 -0.08 -0.04 1.22 1.03 1auyB1 LYS 109 H -0.01 0.43 -0.88 -0.55 8.42 7.40 1auyB1 LYS 109 HA 0.01 0.16 0.80 -0.75 4.32 4.54 1auyB1 LYS 109 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 1auyB1 LYS 109 HB3 0.01 -0.06 0.08 -0.04 1.79 1.79 1auyB1 LYS 109 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1auyB1 LYS 109 HG3 -0.00 -0.04 -0.22 -0.04 1.46 1.15 1auyB1 LYS 109 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1auyB1 LYS 109 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 1auyB1 LYS 109 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.91 1auyB1 LYS 109 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1auyB1 THR 110 H 0.00 0.46 -0.04 -0.55 8.28 8.15 1auyB1 THR 110 HA 0.06 0.07 0.85 -0.75 4.39 4.62 1auyB1 THR 110 HB 0.01 0.06 0.16 -0.04 4.32 4.51 1auyB1 THR 110 HG23 0.06 -0.05 -0.13 -0.04 1.22 1.06 1auyB1 TYR 111 H 0.18 0.11 0.12 -0.55 8.29 8.14 1auyB1 TYR 111 HA 0.01 0.06 0.20 -0.75 4.56 4.07 1auyB1 TYR 111 HB2 0.02 -0.01 0.11 -0.04 3.06 3.14 1auyB1 TYR 111 HB3 0.03 -0.09 0.11 -0.04 2.98 2.98 1auyB1 TYR 111 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 1auyB1 TYR 111 HE2 0.02 0.02 -0.31 -0.04 6.85 6.54 1auyB1 GLY 112 H 0.08 0.00 -0.02 -0.55 8.43 7.95 1auyB1 GLY 112 HA2 -0.28 0.07 0.67 -0.51 4.01 3.95 1auyB1 GLY 112 HA3 -0.01 -0.04 0.39 -0.51 4.01 3.84 1auyB1 GLY 113 H -0.02 -0.06 -0.07 -0.55 8.43 7.74 1auyB1 GLY 113 HA2 -0.07 -0.02 0.52 -0.51 4.01 3.93 1auyB1 GLY 113 HA3 -0.06 0.19 0.33 -0.51 4.01 3.96 1auyB1 GLN 114 H -0.15 0.55 0.39 -0.55 8.47 8.72 1auyB1 GLN 114 HA -0.21 0.15 0.82 -0.75 4.36 4.36 1auyB1 GLN 114 HB2 -0.51 -0.05 0.06 -0.04 2.15 1.60 1auyB1 GLN 114 HB3 -0.16 0.14 0.05 -0.04 2.02 2.02 1auyB1 GLN 114 HG2 -0.06 0.04 -0.01 -0.04 2.40 2.33 1auyB1 GLN 114 HG3 -0.18 -0.12 0.02 -0.04 2.39 2.07 1auyB1 GLN 114 HE21 0.20 0.26 -0.31 -0.04 6.97 7.08 1auyB1 GLN 114 HE22 0.19 -0.15 -0.09 -0.04 7.69 7.60 1auyB1 ILE 115 H -0.37 0.28 0.22 -0.55 8.25 7.83 1auyB1 ILE 115 HA -0.44 0.24 1.09 -0.75 4.18 4.31 1auyB1 ILE 115 HB -0.13 -0.01 -0.11 -0.04 1.89 1.60 1auyB1 ILE 115 HG12 -0.15 -0.01 0.09 -0.04 1.49 1.38 1auyB1 ILE 115 HG13 -0.11 0.01 -0.18 -0.04 1.21 0.88 1auyB1 ILE 115 HG23 -0.13 -0.01 -0.23 -0.04 0.93 0.52 1auyB1 ILE 115 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.69 1auyB1 PHE 116 H -0.10 0.76 0.35 -0.55 8.34 8.80 1auyB1 PHE 116 HA -0.01 0.20 0.98 -0.75 4.62 5.04 1auyB1 PHE 116 HB2 -0.01 -0.03 0.03 -0.04 3.15 3.10 1auyB1 PHE 116 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.01 1auyB1 PHE 116 HD2 -0.02 0.05 -0.05 -0.04 7.28 7.22 1auyB1 PHE 116 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 1auyB1 PHE 116 HZ 0.01 0.11 -0.07 -0.04 7.32 7.32 1auyB1 CYS 117 H 0.14 0.18 0.08 -0.55 8.50 8.35 1auyB1 CYS 117 HA 0.06 0.21 0.81 -0.75 4.58 4.92 1auyB1 CYS 117 HB2 0.04 -0.02 0.01 -0.04 2.97 2.96 1auyB1 CYS 117 HB3 0.05 -0.04 0.19 -0.04 2.97 3.12 1auyB1 ILE 118 H 0.08 0.37 0.06 -0.55 8.25 8.22 1auyB1 ILE 118 HA 0.03 -0.04 0.53 -0.75 4.18 3.95 1auyB1 ILE 118 HB 0.05 0.10 0.10 -0.04 1.89 2.11 1auyB1 ILE 118 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.33 1auyB1 ILE 118 HG13 -0.01 0.01 -0.02 -0.04 1.21 1.14 1auyB1 ILE 118 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 1auyB1 ILE 118 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.78 1auyB1 GLY 119 H 0.02 -0.04 0.15 -0.55 8.43 8.01 1auyB1 GLY 119 HA2 0.03 -0.06 0.17 -0.51 4.01 3.64 1auyB1 GLY 119 HA3 0.05 0.25 0.48 -0.51 4.01 4.28 1auyB1 GLY 120 H 0.02 0.23 0.01 -0.55 8.43 8.14 1auyB1 GLY 120 HA2 -0.01 0.13 0.47 -0.51 4.01 4.09 1auyB1 GLY 120 HA3 0.00 0.14 0.82 -0.51 4.01 4.46 1auyB1 ALA 121 H -0.02 0.30 0.25 -0.55 8.40 8.38 1auyB1 ALA 121 HA -0.00 0.11 0.48 -0.75 4.34 4.17 1auyB1 ALA 121 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1auyB1 ILE 122 H -0.01 0.00 -0.34 -0.55 8.25 7.36 1auyB1 ILE 122 HA -0.00 0.10 0.54 -0.75 4.18 4.06 1auyB1 ILE 122 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 1auyB1 ILE 122 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 1auyB1 ILE 122 HG13 -0.00 0.02 0.08 -0.04 1.21 1.26 1auyB1 ILE 122 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1auyB1 ILE 122 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1auyB1 GLN 123 H 0.00 0.32 -0.56 -0.55 8.47 7.69 1auyB1 GLN 123 HA 0.00 0.23 0.84 -0.75 4.36 4.68 1auyB1 GLN 123 HB2 0.01 -0.10 0.12 -0.04 2.15 2.14 1auyB1 GLN 123 HB3 0.01 -0.04 -0.07 -0.04 2.02 1.87 1auyB1 GLN 123 HG2 0.01 0.53 -0.21 -0.04 2.40 2.69 1auyB1 GLN 123 HG3 0.01 0.19 -0.29 -0.04 2.39 2.26 1auyB1 GLN 123 HE21 0.01 -0.04 0.09 -0.04 6.97 6.98 1auyB1 GLN 123 HE22 0.01 0.08 0.09 -0.04 7.69 7.84 1auyB1 THR 124 H 0.00 0.06 0.11 -0.55 8.28 7.90 1auyB1 THR 124 HA -0.00 0.31 0.85 -0.75 4.39 4.80 1auyB1 THR 124 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 1auyB1 THR 124 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 1auyB1 LEU 125 H -0.00 0.03 0.06 -0.55 8.37 7.91 1auyB1 LEU 125 HA -0.00 -0.06 0.31 -0.75 4.35 3.85 1auyB1 LEU 125 HB2 0.01 0.30 -0.12 -0.04 1.64 1.78 1auyB1 LEU 125 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 1auyB1 LEU 125 HG 0.01 0.13 -0.35 -0.04 1.64 1.39 1auyB1 LEU 125 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.82 1auyB1 LEU 125 HD23 0.02 -0.05 -0.14 -0.04 0.89 0.68 1auyB1 SER 126 H -0.02 -0.02 -0.32 -0.55 8.46 7.54 1auyB1 SER 126 HA -0.01 0.17 0.63 -0.75 4.49 4.53 1auyB1 SER 126 HB2 -0.04 -0.08 -0.13 -0.04 3.95 3.66 1auyB1 SER 126 HB3 -0.03 0.01 -0.14 -0.04 3.93 3.72 1auyB1 PRO 127 HA -0.12 0.29 0.59 -0.51 4.44 4.69 1auyB1 PRO 127 HB2 -0.07 -0.06 0.12 -0.04 2.28 2.24 1auyB1 PRO 127 HB3 -0.17 0.00 0.04 -0.04 2.02 1.85 1auyB1 PRO 127 HG2 0.02 0.08 0.14 -0.04 2.03 2.22 1auyB1 PRO 127 HG3 0.02 0.04 0.13 -0.04 2.03 2.18 1auyB1 PRO 127 HD2 -0.02 0.13 -0.04 -0.04 3.68 3.71 1auyB1 PRO 127 HD3 -0.00 0.16 0.24 -0.04 3.65 4.00 1auyB1 LEU 128 H -0.16 0.49 0.39 -0.55 8.37 8.54 1auyB1 LEU 128 HA -0.16 0.18 0.80 -0.75 4.35 4.41 1auyB1 LEU 128 HB2 -0.22 0.03 0.19 -0.04 1.64 1.60 1auyB1 LEU 128 HB3 -0.32 -0.08 -0.10 -0.04 1.64 1.10 1auyB1 LEU 128 HG -0.30 0.01 -0.05 -0.04 1.64 1.25 1auyB1 LEU 128 HD13 -1.23 -0.01 -0.11 -0.04 0.93 -0.45 1auyB1 LEU 128 HD23 -0.24 0.01 -0.15 -0.04 0.89 0.47 1auyB1 ILE 129 H -0.10 0.43 0.29 -0.55 8.25 8.32 1auyB1 ILE 129 HA 0.07 0.32 1.26 -0.75 4.18 5.08 1auyB1 ILE 129 HB -0.07 0.02 0.14 -0.04 1.89 1.94 1auyB1 ILE 129 HG12 0.10 -0.01 -0.20 -0.04 1.49 1.35 1auyB1 ILE 129 HG13 -0.05 -0.00 -0.55 -0.04 1.21 0.57 1auyB1 ILE 129 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.63 1auyB1 ILE 129 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 1auyB1 VAL 130 H 0.23 0.72 0.20 -0.55 8.24 8.84 1auyB1 VAL 130 HA 0.18 0.21 0.95 -0.75 4.13 4.72 1auyB1 VAL 130 HB 0.33 -0.11 0.16 -0.04 2.12 2.46 1auyB1 VAL 130 HG13 0.39 0.06 -0.03 -0.04 0.97 1.34 1auyB1 VAL 130 HG23 0.19 0.05 -0.15 -0.04 0.95 1.01 1auyB1 LYS 131 H 0.11 0.17 -0.03 -0.55 8.42 8.12 1auyB1 LYS 131 HA 0.27 -0.04 0.72 -0.75 4.32 4.52 1auyB1 LYS 131 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.90 1auyB1 LYS 131 HB3 -0.04 0.08 -0.01 -0.04 1.79 1.77 1auyB1 LYS 131 HG2 -0.08 -0.01 -0.02 -0.04 1.46 1.31 1auyB1 LYS 131 HG3 -0.21 -0.02 -0.05 -0.04 1.46 1.14 1auyB1 LYS 131 HD2 -0.22 0.02 -0.03 -0.04 1.69 1.42 1auyB1 LYS 131 HD3 -0.17 0.02 -0.02 -0.04 1.68 1.47 1auyB1 LYS 131 HE2 -0.38 0.02 -0.04 -0.04 2.99 2.55 1auyB1 LYS 131 HE3 -0.67 -0.04 -0.06 -0.04 2.99 2.18 1auyB1 CYS 132 H -0.34 0.49 0.43 -0.55 8.50 8.53 1auyB1 CYS 132 HA -1.32 0.15 0.61 -0.75 4.58 3.26 1auyB1 CYS 132 HB2 -3.80 -0.03 -0.02 -0.04 2.97 -0.92 1auyB1 CYS 132 HB3 -0.98 0.13 0.12 -0.04 2.97 2.20 1auyB1 PRO 133 HA -0.09 0.07 0.51 -0.51 4.44 4.42 1auyB1 PRO 133 HB2 -0.01 -0.05 0.19 -0.04 2.28 2.38 1auyB1 PRO 133 HB3 -0.01 0.12 0.12 -0.04 2.02 2.20 1auyB1 PRO 133 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 1auyB1 PRO 133 HG3 0.06 0.15 0.08 -0.04 2.03 2.28 1auyB1 PRO 133 HD2 -0.18 0.04 0.16 -0.04 3.68 3.65 1auyB1 PRO 133 HD3 -0.02 0.23 0.22 -0.04 3.65 4.05 1auyB1 LEU 134 H -0.14 0.54 0.24 -0.55 8.37 8.46 1auyB1 LEU 134 HA -0.11 0.01 0.25 -0.75 4.35 3.75 1auyB1 LEU 134 HB2 -0.07 0.01 0.04 -0.04 1.64 1.58 1auyB1 LEU 134 HB3 -0.06 0.06 -0.15 -0.04 1.64 1.45 1auyB1 LEU 134 HG -0.17 0.07 -0.04 -0.04 1.64 1.46 1auyB1 LEU 134 HD13 -0.04 0.03 -0.30 -0.04 0.93 0.59 1auyB1 LEU 134 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.65 1auyB1 GLU 135 H -0.05 0.01 -0.45 -0.55 8.60 7.57 1auyB1 GLU 135 HA -0.03 0.07 0.43 -0.75 4.29 4.02 1auyB1 GLU 135 HB2 -0.01 0.05 -0.09 -0.04 2.09 1.99 1auyB1 GLU 135 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 1auyB1 GLU 135 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 1auyB1 GLU 135 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.28 1auyB1 MET 136 H -0.02 0.46 -0.27 -0.55 8.47 8.10 1auyB1 MET 136 HA 0.01 0.23 0.75 -0.75 4.52 4.76 1auyB1 MET 136 HB2 0.03 0.06 0.08 -0.04 2.15 2.29 1auyB1 MET 136 HB3 0.05 -0.04 0.12 -0.04 2.03 2.12 1auyB1 MET 136 HG2 0.03 0.11 0.07 -0.04 2.63 2.81 1auyB1 MET 136 HG3 0.02 -0.16 0.04 -0.04 2.56 2.41 1auyB1 MET 136 HE3 0.12 0.06 0.03 -0.04 2.10 2.27 1auyB1 MET 137 H -0.03 0.02 -0.34 -0.55 8.47 7.58 1auyB1 MET 137 HA 0.02 0.13 0.60 -0.75 4.52 4.52 1auyB1 MET 137 HB2 -0.04 0.03 -0.16 -0.04 2.15 1.94 1auyB1 MET 137 HB3 0.01 -0.07 -0.02 -0.04 2.03 1.90 1auyB1 MET 137 HG2 -0.06 0.08 -0.24 -0.04 2.63 2.37 1auyB1 MET 137 HG3 -0.06 -0.09 -0.19 -0.04 2.56 2.18 1auyB1 MET 137 HE3 0.11 -0.01 -0.39 -0.04 2.10 1.78 1auyB1 GLN 138 H -0.01 0.30 0.06 -0.55 8.47 8.27 1auyB1 GLN 138 HA -0.10 0.16 0.72 -0.75 4.36 4.39 1auyB1 GLN 138 HB2 -0.03 0.09 -0.12 -0.04 2.15 2.04 1auyB1 GLN 138 HB3 -0.05 -0.10 -0.21 -0.04 2.02 1.62 1auyB1 GLN 138 HG2 -0.17 0.09 0.03 -0.04 2.40 2.30 1auyB1 GLN 138 HG3 -0.17 -0.18 -0.01 -0.04 2.39 1.99 1auyB1 GLN 138 HE21 -1.88 -0.06 0.04 -0.04 6.97 5.03 1auyB1 GLN 138 HE22 -1.68 -0.01 0.07 -0.04 7.69 6.02 1auyB1 PRO 139 HA -0.03 0.02 0.46 -0.51 4.44 4.38 1auyB1 PRO 139 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 1auyB1 PRO 139 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 1auyB1 PRO 139 HG2 -0.08 -0.07 0.01 -0.04 2.03 1.85 1auyB1 PRO 139 HG3 -0.05 0.08 0.02 -0.04 2.03 2.03 1auyB1 PRO 139 HD2 -0.11 0.09 0.23 -0.04 3.68 3.85 1auyB1 PRO 139 HD3 -0.06 0.38 0.01 -0.04 3.65 3.94 1auyB1 ARG 140 H -0.13 0.09 -0.29 -0.55 8.46 7.57 1auyB1 ARG 140 HA 0.02 0.09 0.65 -0.75 4.34 4.34 1auyB1 ARG 140 HB2 -0.36 -0.04 0.11 -0.04 1.90 1.57 1auyB1 ARG 140 HB3 0.18 0.01 -0.01 -0.04 1.80 1.93 1auyB1 ARG 140 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.54 1auyB1 ARG 140 HG3 -0.28 -0.02 0.01 -0.04 1.67 1.34 1auyB1 ARG 140 HD2 0.25 -0.02 -0.05 -0.04 3.22 3.37 1auyB1 ARG 140 HD3 0.09 0.05 -0.05 -0.04 3.22 3.27 1auyB1 VAL 141 H 0.04 0.36 0.55 -0.55 8.24 8.64 1auyB1 VAL 141 HA 0.05 0.07 0.69 -0.75 4.13 4.19 1auyB1 VAL 141 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 1auyB1 VAL 141 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1auyB1 VAL 141 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.89 1auyB1 LYS 142 H 0.08 0.32 0.05 -0.55 8.42 8.31 1auyB1 LYS 142 HA 0.03 0.08 0.54 -0.75 4.32 4.21 1auyB1 LYS 142 HB2 0.00 0.14 -0.08 -0.04 1.87 1.89 1auyB1 LYS 142 HB3 0.01 -0.17 -0.03 -0.04 1.79 1.57 1auyB1 LYS 142 HG2 -0.05 0.09 -0.51 -0.04 1.46 0.94 1auyB1 LYS 142 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 1auyB1 LYS 142 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.52 1auyB1 LYS 142 HD3 0.00 -0.03 -0.18 -0.04 1.68 1.43 1auyB1 LYS 142 HE2 -0.05 0.22 0.11 -0.04 2.99 3.22 1auyB1 LYS 142 HE3 -0.06 -0.10 0.00 -0.04 2.99 2.79 1auyB1 ASP 143 H 0.00 0.27 0.19 -0.55 8.40 8.32 1auyB1 ASP 143 HA 0.03 0.23 0.94 -0.75 4.63 5.08 1auyB1 ASP 143 HB2 0.31 -0.04 -0.17 -0.04 2.71 2.76 1auyB1 ASP 143 HB3 -0.01 -0.09 0.14 -0.04 2.70 2.71 1auyB1 SER 144 H 0.05 0.10 0.20 -0.55 8.46 8.25 1auyB1 SER 144 HA -0.08 0.20 0.64 -0.75 4.49 4.49 1auyB1 SER 144 HB2 0.02 -0.05 0.02 -0.04 3.95 3.91 1auyB1 SER 144 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.02 1auyB1 ILE 145 H -0.15 0.03 -0.13 -0.55 8.25 7.45 1auyB1 ILE 145 HA -0.13 0.22 0.74 -0.75 4.18 4.25 1auyB1 ILE 145 HB -0.24 0.01 0.04 -0.04 1.89 1.66 1auyB1 ILE 145 HG12 -0.43 -0.09 0.01 -0.04 1.49 0.94 1auyB1 ILE 145 HG13 -1.14 -0.00 -0.39 -0.04 1.21 -0.36 1auyB1 ILE 145 HG23 -0.08 0.00 -0.14 -0.04 0.93 0.67 1auyB1 ILE 145 HD13 -0.19 -0.02 -0.05 -0.04 0.88 0.58 1auyB1 GLN 146 H -0.16 0.18 0.06 -0.55 8.47 8.00 1auyB1 GLN 146 HA -0.10 0.19 0.85 -0.75 4.36 4.54 1auyB1 GLN 146 HB2 -0.06 0.03 0.01 -0.04 2.15 2.09 1auyB1 GLN 146 HB3 -0.06 -0.05 0.17 -0.04 2.02 2.04 1auyB1 GLN 146 HG2 -0.01 -0.04 -0.07 -0.04 2.40 2.24 1auyB1 GLN 146 HG3 0.00 0.15 -0.20 -0.04 2.39 2.30 1auyB1 GLN 146 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1auyB1 GLN 146 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.56 1auyB1 TYR 147 H 0.02 0.22 0.07 -0.55 8.29 8.05 1auyB1 TYR 147 HA 0.01 0.09 0.56 -0.75 4.56 4.47 1auyB1 TYR 147 HB2 0.02 0.09 0.07 -0.04 3.06 3.20 1auyB1 TYR 147 HB3 0.02 -0.10 0.09 -0.04 2.98 2.94 1auyB1 TYR 147 HD2 0.02 0.08 0.01 -0.04 7.15 7.21 1auyB1 TYR 147 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.79 1auyB1 LEU 148 H 0.14 0.13 0.18 -0.55 8.37 8.28 1auyB1 LEU 148 HA 0.06 0.22 0.60 -0.75 4.35 4.48 1auyB1 LEU 148 HB2 0.06 -0.01 0.03 -0.04 1.64 1.69 1auyB1 LEU 148 HB3 0.04 0.05 0.12 -0.04 1.64 1.81 1auyB1 LEU 148 HG 0.06 -0.04 0.10 -0.04 1.64 1.72 1auyB1 LEU 148 HD13 0.03 0.00 0.02 -0.04 0.93 0.95 1auyB1 LEU 148 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 1auyB1 ASP 149 H 0.11 0.05 -0.19 -0.55 8.40 7.82 1auyB1 ASP 149 HA 0.06 0.09 1.17 -0.75 4.63 5.20 1auyB1 ASP 149 HB2 0.03 0.08 0.20 -0.04 2.71 2.97 1auyB1 ASP 149 HB3 0.04 0.03 0.00 -0.04 2.70 2.74 1auyB1 SER 150 H 0.08 0.18 -0.19 -0.55 8.46 7.99 1auyB1 SER 150 HA 0.03 0.43 0.54 -0.75 4.49 4.73 1auyB1 SER 150 HB2 0.07 0.16 0.12 -0.04 3.95 4.25 1auyB1 SER 150 HB3 0.07 -0.02 0.09 -0.04 3.93 4.02 1auyB1 PRO 151 HA 0.12 0.18 0.54 -0.51 4.44 4.77 1auyB1 PRO 151 HB2 0.16 -0.02 -0.11 -0.04 2.28 2.28 1auyB1 PRO 151 HB3 0.02 0.03 -0.02 -0.04 2.02 2.00 1auyB1 PRO 151 HG2 0.08 -0.09 0.05 -0.04 2.03 2.02 1auyB1 PRO 151 HG3 -0.00 0.03 -0.02 -0.04 2.03 2.01 1auyB1 PRO 151 HD2 0.03 0.13 0.19 -0.04 3.68 3.99 1auyB1 PRO 151 HD3 0.01 0.15 0.03 -0.04 3.65 3.79 1auyB1 LYS 152 H 0.22 0.66 0.32 -0.55 8.42 9.07 1auyB1 LYS 152 HA 0.13 -0.05 0.96 -0.75 4.32 4.61 1auyB1 LYS 152 HB2 0.08 -0.07 -0.14 -0.04 1.87 1.69 1auyB1 LYS 152 HB3 0.10 0.19 -0.17 -0.04 1.79 1.87 1auyB1 LYS 152 HG2 0.03 0.02 -0.37 -0.04 1.46 1.10 1auyB1 LYS 152 HG3 0.04 -0.06 -0.21 -0.04 1.46 1.20 1auyB1 LYS 152 HD2 0.05 0.05 -0.20 -0.04 1.69 1.56 1auyB1 LYS 152 HD3 0.02 -0.06 -0.20 -0.04 1.68 1.40 1auyB1 LYS 152 HE2 0.03 -0.11 -0.08 -0.04 2.99 2.79 1auyB1 LYS 152 HE3 0.04 0.06 0.05 -0.04 2.99 3.09 1auyB1 LEU 153 H 0.05 0.61 0.26 -0.55 8.37 8.74 1auyB1 LEU 153 HA -0.38 0.16 0.86 -0.75 4.35 4.24 1auyB1 LEU 153 HB2 -0.11 -0.06 -0.01 -0.04 1.64 1.42 1auyB1 LEU 153 HB3 -0.17 -0.12 0.01 -0.04 1.64 1.31 1auyB1 LEU 153 HG -1.58 -0.00 -0.11 -0.04 1.64 -0.09 1auyB1 LEU 153 HD13 -0.21 -0.02 -0.15 -0.04 0.93 0.51 1auyB1 LEU 153 HD23 -0.70 0.01 -0.21 -0.04 0.89 -0.04 1auyB1 LEU 154 H -0.28 0.49 0.26 -0.55 8.37 8.29 1auyB1 LEU 154 HA -0.09 0.21 0.91 -0.75 4.35 4.62 1auyB1 LEU 154 HB2 -0.10 0.23 0.17 -0.04 1.64 1.90 1auyB1 LEU 154 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.39 1auyB1 LEU 154 HG -0.04 -0.08 -0.20 -0.04 1.64 1.28 1auyB1 LEU 154 HD13 -0.02 0.07 -0.25 -0.04 0.93 0.69 1auyB1 LEU 154 HD23 -0.01 0.00 -0.40 -0.04 0.89 0.44 1auyB1 ILE 155 H -0.08 0.44 0.22 -0.55 8.25 8.28 1auyB1 ILE 155 HA -0.10 0.45 1.24 -0.75 4.18 5.01 1auyB1 ILE 155 HB -0.06 -0.11 0.03 -0.04 1.89 1.71 1auyB1 ILE 155 HG12 -0.13 0.12 -0.08 -0.04 1.49 1.36 1auyB1 ILE 155 HG13 -0.16 -0.10 -0.41 -0.04 1.21 0.51 1auyB1 ILE 155 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 1auyB1 ILE 155 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.60 1auyB1 SER 156 H -0.04 0.54 0.33 -0.55 8.46 8.74 1auyB1 SER 156 HA -0.02 0.14 0.97 -0.75 4.49 4.82 1auyB1 SER 156 HB2 -0.03 0.01 0.00 -0.04 3.95 3.89 1auyB1 SER 156 HB3 -0.05 -0.00 -0.11 -0.04 3.93 3.73 1auyB1 ILE 157 H -0.01 0.77 0.43 -0.55 8.25 8.89 1auyB1 ILE 157 HA 0.01 0.39 1.06 -0.75 4.18 4.88 1auyB1 ILE 157 HB 0.00 0.05 0.18 -0.04 1.89 2.09 1auyB1 ILE 157 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.34 1auyB1 ILE 157 HG13 0.01 0.18 -0.14 -0.04 1.21 1.21 1auyB1 ILE 157 HG23 0.01 -0.06 -0.21 -0.04 0.93 0.63 1auyB1 ILE 157 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.58 1auyB1 THR 158 H 0.01 0.63 0.19 -0.55 8.28 8.56 1auyB1 THR 158 HA 0.01 0.03 0.84 -0.75 4.39 4.51 1auyB1 THR 158 HB 0.01 0.08 0.09 -0.04 4.32 4.46 1auyB1 THR 158 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 1auyB1 ALA 159 H 0.01 0.02 -0.13 -0.55 8.40 7.76 1auyB1 ALA 159 HA 0.03 0.17 0.78 -0.75 4.34 4.57 1auyB1 ALA 159 HB3 0.01 -0.01 -0.28 -0.04 1.41 1.09 1auyB1 GLN 160 H 0.07 0.21 0.09 -0.55 8.47 8.30 1auyB1 GLN 160 HA 0.06 0.07 0.36 -0.75 4.36 4.10 1auyB1 GLN 160 HB2 0.19 0.11 0.10 -0.04 2.15 2.50 1auyB1 GLN 160 HB3 0.20 0.06 -0.16 -0.04 2.02 2.09 1auyB1 GLN 160 HG2 0.17 0.07 0.04 -0.04 2.40 2.64 1auyB1 GLN 160 HG3 0.10 -0.16 0.00 -0.04 2.39 2.29 1auyB1 GLN 160 HE21 0.03 -0.03 0.01 -0.04 6.97 6.93 1auyB1 GLN 160 HE22 0.03 -0.06 0.05 -0.04 7.69 7.67 1auyB1 PRO 161 HA 0.03 0.05 0.44 -0.51 4.44 4.45 1auyB1 PRO 161 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1auyB1 PRO 161 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 1auyB1 PRO 161 HG2 0.04 -0.05 0.09 -0.04 2.03 2.07 1auyB1 PRO 161 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1auyB1 PRO 161 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 1auyB1 PRO 161 HD3 0.03 0.14 0.16 -0.04 3.65 3.94 1auyB1 THR 162 H 0.08 0.12 -0.27 -0.55 8.28 7.66 1auyB1 THR 162 HA 0.05 0.10 0.76 -0.75 4.39 4.55 1auyB1 THR 162 HB 0.10 0.05 0.08 -0.04 4.32 4.52 1auyB1 THR 162 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.18 1auyB1 ALA 163 H 0.02 0.19 -0.15 -0.55 8.40 7.91 1auyB1 ALA 163 HA -0.01 0.06 0.31 -0.75 4.34 3.94 1auyB1 ALA 163 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 1auyB1 PRO 164 HA -1.46 0.09 0.50 -0.51 4.44 3.06 1auyB1 PRO 164 HB2 -0.70 -0.05 0.04 -0.04 2.28 1.53 1auyB1 PRO 164 HB3 -2.24 0.04 0.10 -0.04 2.02 -0.13 1auyB1 PRO 164 HG2 -0.27 -0.05 -0.21 -0.04 2.03 1.46 1auyB1 PRO 164 HG3 -0.24 -0.04 -0.07 -0.04 2.03 1.64 1auyB1 PRO 164 HD2 -0.15 0.08 0.26 -0.04 3.68 3.83 1auyB1 PRO 164 HD3 -0.21 0.09 0.19 -0.04 3.65 3.68 1auyB1 PRO 165 HA -0.09 0.09 0.39 -0.51 4.44 4.32 1auyB1 PRO 165 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.14 1auyB1 PRO 165 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1auyB1 PRO 165 HG2 -0.07 -0.04 0.02 -0.04 2.03 1.90 1auyB1 PRO 165 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1auyB1 PRO 165 HD2 -0.47 0.11 0.22 -0.04 3.68 3.49 1auyB1 PRO 165 HD3 -0.09 0.16 0.19 -0.04 3.65 3.87 1auyB1 ALA 166 H -0.18 0.17 -0.29 -0.55 8.40 7.55 1auyB1 ALA 166 HA -0.05 0.17 0.67 -0.75 4.34 4.38 1auyB1 ALA 166 HB3 -0.02 -0.02 -0.09 -0.04 1.41 1.24 1auyB1 SER 167 H 0.02 0.09 0.03 -0.55 8.46 8.05 1auyB1 SER 167 HA 0.00 -0.03 0.18 -0.75 4.49 3.89 1auyB1 SER 167 HB2 0.15 -0.07 -0.15 -0.04 3.95 3.83 1auyB1 SER 167 HB3 0.11 0.16 -0.34 -0.04 3.93 3.82 1auyB1 THR 168 H 0.02 0.24 0.38 -0.55 8.28 8.37 1auyB1 THR 168 HA 0.05 -0.05 0.55 -0.75 4.39 4.18 1auyB1 THR 168 HB 0.07 -0.04 -0.04 -0.04 4.32 4.28 1auyB1 THR 168 HG23 0.07 0.09 -0.09 -0.04 1.22 1.25 1auyB1 CYS 169 H 0.04 0.44 -0.07 -0.55 8.50 8.36 1auyB1 CYS 169 HA 0.03 0.23 0.47 -0.75 4.58 4.56 1auyB1 CYS 169 HB2 0.02 0.00 -0.27 -0.04 2.97 2.69 1auyB1 CYS 169 HB3 0.03 0.10 -0.23 -0.04 2.97 2.82 1auyB1 ILE 170 H -0.01 0.47 0.22 -0.55 8.25 8.38 1auyB1 ILE 170 HA -0.40 0.12 0.93 -0.75 4.18 4.07 1auyB1 ILE 170 HB -0.23 0.02 0.12 -0.04 1.89 1.77 1auyB1 ILE 170 HG12 -0.32 -0.01 0.00 -0.04 1.49 1.12 1auyB1 ILE 170 HG13 -0.06 -0.02 -0.02 -0.04 1.21 1.07 1auyB1 ILE 170 HG23 -0.79 -0.01 -0.06 -0.04 0.93 0.02 1auyB1 ILE 170 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 1auyB1 ILE 171 H -0.24 0.70 0.40 -0.55 8.25 8.55 1auyB1 ILE 171 HA 0.05 0.31 1.11 -0.75 4.18 4.89 1auyB1 ILE 171 HB -0.06 -0.09 0.17 -0.04 1.89 1.88 1auyB1 ILE 171 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.33 1auyB1 ILE 171 HG13 -0.03 -0.01 -0.34 -0.04 1.21 0.79 1auyB1 ILE 171 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.64 1auyB1 ILE 171 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 1auyB1 THR 172 H 0.14 0.52 0.31 -0.55 8.28 8.70 1auyB1 THR 172 HA -0.01 0.16 1.26 -0.75 4.39 5.04 1auyB1 THR 172 HB -0.00 0.03 -0.04 -0.04 4.32 4.26 1auyB1 THR 172 HG23 -0.11 -0.03 -0.20 -0.04 1.22 0.84 1auyB1 VAL 173 H 0.01 0.61 0.34 -0.55 8.24 8.65 1auyB1 VAL 173 HA -0.07 0.27 1.07 -0.75 4.13 4.65 1auyB1 VAL 173 HB 0.10 -0.07 0.14 -0.04 2.12 2.25 1auyB1 VAL 173 HG13 0.21 0.01 -0.16 -0.04 0.97 0.99 1auyB1 VAL 173 HG23 0.10 -0.00 -0.12 -0.04 0.95 0.88 1auyB1 SER 174 H -0.74 0.47 0.29 -0.55 8.46 7.93 1auyB1 SER 174 HA -0.84 0.32 1.19 -0.75 4.49 4.41 1auyB1 SER 174 HB2 -1.62 -0.05 0.03 -0.04 3.95 2.28 1auyB1 SER 174 HB3 -0.79 0.06 0.14 -0.04 3.93 3.29 1auyB1 GLY 175 H -1.41 0.60 0.44 -0.55 8.43 7.51 1auyB1 GLY 175 HA2 -0.52 -0.03 0.22 -0.51 4.01 3.16 1auyB1 GLY 175 HA3 -0.56 0.15 0.51 -0.51 4.01 3.60 1auyB1 THR 176 H -0.00 0.38 0.33 -0.55 8.28 8.45 1auyB1 THR 176 HA 0.06 0.28 1.09 -0.75 4.39 5.07 1auyB1 THR 176 HB 0.06 -0.09 0.08 -0.04 4.32 4.33 1auyB1 THR 176 HG23 0.05 0.01 -0.28 -0.04 1.22 0.96 1auyB1 LEU 177 H 0.14 0.65 0.31 -0.55 8.37 8.93 1auyB1 LEU 177 HA 0.07 0.27 0.98 -0.75 4.35 4.92 1auyB1 LEU 177 HB2 0.06 0.01 0.10 -0.04 1.64 1.77 1auyB1 LEU 177 HB3 0.01 0.04 -0.10 -0.04 1.64 1.55 1auyB1 LEU 177 HG 0.22 -0.11 -0.22 -0.04 1.64 1.50 1auyB1 LEU 177 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.68 1auyB1 LEU 177 HD23 0.02 0.01 -0.21 -0.04 0.89 0.67 1auyB1 SER 178 H 0.02 0.65 0.33 -0.55 8.46 8.91 1auyB1 SER 178 HA -0.01 0.26 1.01 -0.75 4.49 4.99 1auyB1 SER 178 HB2 0.02 -0.05 -0.00 -0.04 3.95 3.87 1auyB1 SER 178 HB3 0.03 -0.03 0.19 -0.04 3.93 4.07 1auyB1 MET 179 H -0.12 0.58 0.29 -0.55 8.47 8.67 1auyB1 MET 179 HA -0.09 0.31 1.22 -0.75 4.52 5.21 1auyB1 MET 179 HB2 -0.78 -0.06 -0.04 -0.04 2.15 1.23 1auyB1 MET 179 HB3 -0.39 0.07 0.11 -0.04 2.03 1.78 1auyB1 MET 179 HG2 -0.07 0.01 -0.10 -0.04 2.63 2.43 1auyB1 MET 179 HG3 -0.11 -0.18 -0.52 -0.04 2.56 1.71 1auyB1 MET 179 HE3 -0.21 -0.02 -0.18 -0.04 2.10 1.65 1auyB1 HIS 180 H -0.11 0.62 0.37 -0.55 8.41 8.75 1auyB1 HIS 180 HA 0.11 0.03 0.47 -0.75 4.63 4.49 1auyB1 HIS 180 HB2 0.06 0.17 0.17 -0.04 3.26 3.62 1auyB1 HIS 180 HB3 0.00 0.07 -0.07 -0.04 3.20 3.16 1auyB1 HIS 180 HD2 -0.01 -0.01 -0.27 -0.04 6.97 6.63 1auyB1 HIS 180 HE1 -0.51 -0.02 -0.09 -0.04 7.75 7.08 1auyB1 SER 181 H 0.34 0.20 0.17 -0.55 8.46 8.61 1auyB1 SER 181 HA 0.23 0.05 0.42 -0.75 4.49 4.43 1auyB1 SER 181 HB2 0.45 0.16 0.42 -0.04 3.95 4.94 1auyB1 SER 181 HB3 0.27 0.04 0.11 -0.04 3.93 4.31 1auyB1 PRO 182 HA -0.07 0.35 0.55 -0.51 4.44 4.77 1auyB1 PRO 182 HB2 -0.04 0.04 -0.05 -0.04 2.28 2.20 1auyB1 PRO 182 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.03 1auyB1 PRO 182 HG2 0.04 0.02 0.08 -0.04 2.03 2.12 1auyB1 PRO 182 HG3 0.04 0.00 0.07 -0.04 2.03 2.10 1auyB1 PRO 182 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 1auyB1 PRO 182 HD3 0.16 0.07 0.19 -0.04 3.65 4.03 1auyB1 LEU 183 H -0.05 0.63 -0.12 -0.55 8.37 8.29 1auyB1 LEU 183 HA -0.00 0.05 0.66 -0.75 4.35 4.30 1auyB1 LEU 183 HB2 -0.03 0.07 -0.50 -0.04 1.64 1.14 1auyB1 LEU 183 HB3 -0.02 0.08 -0.09 -0.04 1.64 1.57 1auyB1 LEU 183 HG -0.03 -0.08 -0.02 -0.04 1.64 1.47 1auyB1 LEU 183 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.83 1auyB1 LEU 183 HD23 -0.02 0.00 -0.39 -0.04 0.89 0.45 1auyB1 ILE 184 H 0.01 0.14 0.07 -0.55 8.25 7.91 1auyB1 ILE 184 HA 0.02 0.05 0.55 -0.75 4.18 4.04 1auyB1 ILE 184 HB 0.01 -0.02 0.17 -0.04 1.89 2.00 1auyB1 ILE 184 HG12 0.00 0.02 -0.07 -0.04 1.49 1.41 1auyB1 ILE 184 HG13 0.01 0.05 0.05 -0.04 1.21 1.27 1auyB1 ILE 184 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1auyB1 ILE 184 HD13 0.00 -0.01 0.01 -0.04 0.88 0.83 1auyB1 THR 185 H 0.07 0.23 0.19 -0.55 8.28 8.23 1auyB1 THR 185 HA 0.03 0.10 0.57 -0.75 4.39 4.33 1auyB1 THR 185 HB 0.01 0.11 -0.28 -0.04 4.32 4.13 1auyB1 THR 185 HG23 0.16 0.07 -0.22 -0.04 1.22 1.18 1auyB1 ASP 186 H 0.05 0.18 0.13 -0.55 8.40 8.21 1auyB1 ASP 186 HA 0.05 0.07 0.74 -0.75 4.63 4.74 1auyB1 ASP 186 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1auyB1 ASP 186 HB3 0.03 0.07 0.19 -0.04 2.70 2.95 1auyB1 THR 187 H 0.04 0.18 0.15 -0.55 8.28 8.10 1auyB1 THR 187 HA 0.26 0.29 0.81 -0.75 4.39 4.98 1auyB1 THR 187 HB -0.13 0.01 0.12 -0.04 4.32 4.27 1auyB1 THR 187 HG23 -0.47 0.02 -0.06 -0.04 1.22 0.67 1auyB1 SER 188 H 0.05 0.02 -0.15 -0.55 8.46 7.83 1auyB1 SER 188 HA 0.01 0.05 0.44 -0.75 4.49 4.24 1auyB1 SER 188 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 1auyB1 SER 188 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 1auyB1 THR 189 H 0.07 0.23 -0.49 -0.55 8.28 7.55 1auyB1 THR 189 HA 0.06 0.22 0.34 -0.75 4.39 4.26 1auyB1 THR 189 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 1auyB1 THR 189 HG23 0.02 0.06 -0.11 -0.04 1.22 1.14