============================================================================= 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 4 1.000 -31.622 -13.950 14.824 -99.200 -91.000 HIS 8 0.900 -21.811 -6.206 16.395 -99.200 -91.000 TYR 15 0.840 -21.318 -13.748 21.828 -99.200 -91.000 TYR 33 0.840 -25.533 -22.249 15.615 -99.200 -91.000 PHE 37 1.000 -11.988 -18.009 19.139 -99.200 -91.000 HIS 51 0.900 -4.196 -18.840 6.777 -99.200 -91.000 HIS 55 0.900 -5.097 -23.900 7.209 -99.200 -91.000 TYR 60 0.840 -8.609 -30.286 16.454 -99.200 -91.000 HIS 63 0.900 -15.160 -32.741 19.274 -99.200 -91.000 TYR 78 0.840 -21.449 -17.398 9.037 -99.200 -91.000 PHE 92 1.000 -16.227 -21.845 19.945 -99.200 -91.000 HIS 102 0.900 -2.983 -29.462 15.880 -99.200 -91.000 TYR 117 0.840 3.764 -21.618 1.367 -99.200 -91.000 HIS 120 0.900 -1.464 -21.179 8.536 -99.200 -91.000 HIS 128 0.900 -6.049 -15.035 20.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1innB1 VAL 7 HA 0.07 -0.06 0.20 -0.75 4.13 3.59 1innB1 VAL 7 HB 0.56 -0.01 -0.10 -0.04 2.12 2.53 1innB1 VAL 7 HG13 0.09 -0.11 -0.21 -0.04 0.97 0.70 1innB1 VAL 7 HG23 0.13 0.00 0.01 -0.04 0.95 1.05 1innB1 GLU 8 H -0.01 0.08 0.11 -0.55 8.60 8.23 1innB1 GLU 8 HA -0.09 0.16 0.50 -0.75 4.29 4.11 1innB1 GLU 8 HB2 -0.05 0.02 0.00 -0.04 2.09 2.02 1innB1 GLU 8 HB3 -0.03 0.00 0.08 -0.04 1.99 2.01 1innB1 GLU 8 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.34 1innB1 GLU 8 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.26 1innB1 SER 9 H -0.07 0.01 -0.14 -0.55 8.46 7.71 1innB1 SER 9 HA -0.30 0.39 0.74 -0.75 4.49 4.57 1innB1 SER 9 HB2 -0.06 0.06 -0.19 -0.04 3.95 3.72 1innB1 SER 9 HB3 -0.03 -0.11 0.04 -0.04 3.93 3.79 1innB1 PHE 10 H -0.66 0.50 0.10 -0.55 8.34 7.72 1innB1 PHE 10 HA 0.00 -0.02 0.34 -0.75 4.62 4.19 1innB1 PHE 10 HB2 -0.01 -0.00 -0.08 -0.04 3.15 3.02 1innB1 PHE 10 HB3 -0.01 -0.05 -0.06 -0.04 3.06 2.89 1innB1 PHE 10 HD2 -0.02 -0.03 -0.07 -0.04 7.28 7.12 1innB1 PHE 10 HE2 -0.04 0.15 -0.11 -0.04 7.38 7.34 1innB1 PHE 10 HZ -0.04 -0.03 -0.12 -0.04 7.32 7.09 1innB1 ASP 11 H 0.15 0.10 0.11 -0.55 8.40 8.21 1innB1 ASP 11 HA 0.09 0.15 0.53 -0.75 4.63 4.65 1innB1 ASP 11 HB2 0.07 -0.01 0.21 -0.04 2.71 2.94 1innB1 ASP 11 HB3 0.06 -0.18 0.20 -0.04 2.70 2.74 1innB1 LEU 12 H 0.11 0.34 0.14 -0.55 8.37 8.41 1innB1 LEU 12 HA 0.04 0.18 0.44 -0.75 4.35 4.26 1innB1 LEU 12 HB2 0.03 0.05 -0.06 -0.04 1.64 1.62 1innB1 LEU 12 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.60 1innB1 LEU 12 HG -0.20 -0.03 -0.63 -0.04 1.64 0.74 1innB1 LEU 12 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.84 1innB1 LEU 12 HD23 -0.27 0.00 -0.13 -0.04 0.89 0.45 1innB1 ASP 13 H 0.02 0.69 0.25 -0.55 8.40 8.81 1innB1 ASP 13 HA 0.12 0.06 0.60 -0.75 4.63 4.65 1innB1 ASP 13 HB2 0.04 0.08 -0.15 -0.04 2.71 2.64 1innB1 ASP 13 HB3 0.02 0.01 0.14 -0.04 2.70 2.84 1innB1 HIS 14 H 0.37 0.24 0.13 -0.55 8.41 8.61 1innB1 HIS 14 HA 0.07 0.09 0.38 -0.75 4.63 4.41 1innB1 HIS 14 HB2 0.04 0.00 0.05 -0.04 3.26 3.32 1innB1 HIS 14 HB3 0.06 0.03 0.08 -0.04 3.20 3.32 1innB1 HIS 14 HD2 0.06 -0.02 0.00 -0.04 6.97 6.97 1innB1 HIS 14 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 1innB1 THR 15 H 0.10 0.02 -0.37 -0.55 8.28 7.49 1innB1 THR 15 HA 0.08 0.25 0.68 -0.75 4.39 4.65 1innB1 THR 15 HB 0.04 0.05 0.11 -0.04 4.32 4.48 1innB1 THR 15 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.18 1innB1 LYS 16 H 0.04 0.25 -0.28 -0.55 8.42 7.88 1innB1 LYS 16 HA 0.02 0.23 0.85 -0.75 4.32 4.66 1innB1 LYS 16 HB2 -0.00 0.06 0.04 -0.04 1.87 1.93 1innB1 LYS 16 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1innB1 LYS 16 HG2 0.03 -0.17 -0.16 -0.04 1.46 1.12 1innB1 LYS 16 HG3 0.01 0.00 -0.05 -0.04 1.46 1.38 1innB1 LYS 16 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1innB1 LYS 16 HD3 0.02 0.09 -0.19 -0.04 1.68 1.55 1innB1 LYS 16 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 1innB1 LYS 16 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1innB1 VAL 17 H 0.03 0.04 -0.12 -0.55 8.24 7.65 1innB1 VAL 17 HA -0.07 0.10 0.47 -0.75 4.13 3.88 1innB1 VAL 17 HB -0.05 -0.04 -0.06 -0.04 2.12 1.93 1innB1 VAL 17 HG13 -0.11 0.02 -0.04 -0.04 0.97 0.80 1innB1 VAL 17 HG23 0.18 0.01 -0.15 -0.04 0.95 0.95 1innB1 LYS 18 H 0.02 0.14 -0.05 -0.55 8.42 7.99 1innB1 LYS 18 HA 0.10 0.15 0.78 -0.75 4.32 4.59 1innB1 LYS 18 HB2 0.06 -0.03 0.10 -0.04 1.87 1.96 1innB1 LYS 18 HB3 0.06 0.08 -0.02 -0.04 1.79 1.88 1innB1 LYS 18 HG2 0.01 -0.05 -0.26 -0.04 1.46 1.11 1innB1 LYS 18 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.33 1innB1 LYS 18 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.59 1innB1 LYS 18 HD3 0.04 0.26 -0.29 -0.04 1.68 1.65 1innB1 LYS 18 HE2 0.01 0.14 -0.09 -0.04 2.99 3.01 1innB1 LYS 18 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.82 1innB1 ALA 19 H 0.15 0.08 -0.08 -0.55 8.40 8.00 1innB1 ALA 19 HA 0.16 -0.01 0.23 -0.75 4.34 3.96 1innB1 ALA 19 HB3 0.05 0.01 -0.40 -0.04 1.41 1.03 1innB1 PRO 20 HA -0.07 0.02 0.24 -0.51 4.44 4.13 1innB1 PRO 20 HB2 -0.06 -0.04 0.02 -0.04 2.28 2.16 1innB1 PRO 20 HB3 -0.04 0.11 0.17 -0.04 2.02 2.23 1innB1 PRO 20 HG2 -0.00 0.13 -0.11 -0.04 2.03 2.00 1innB1 PRO 20 HG3 -0.04 -0.01 0.05 -0.04 2.03 1.99 1innB1 PRO 20 HD2 0.03 0.19 0.43 -0.04 3.68 4.30 1innB1 PRO 20 HD3 0.02 0.01 -0.04 -0.04 3.65 3.61 1innB1 TYR 21 H -0.25 0.39 0.30 -0.55 8.29 8.19 1innB1 TYR 21 HA 0.06 0.03 0.73 -0.75 4.56 4.63 1innB1 TYR 21 HB2 0.04 -0.03 0.17 -0.04 3.06 3.21 1innB1 TYR 21 HB3 0.04 0.29 -0.21 -0.04 2.98 3.06 1innB1 TYR 21 HD2 0.04 0.14 -0.74 -0.04 7.15 6.55 1innB1 TYR 21 HE2 0.03 -0.02 -0.22 -0.04 6.85 6.60 1innB1 VAL 22 H 0.28 0.57 0.45 -0.55 8.24 8.99 1innB1 VAL 22 HA 0.14 0.22 0.95 -0.75 4.13 4.69 1innB1 VAL 22 HB 0.12 0.00 0.08 -0.04 2.12 2.28 1innB1 VAL 22 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1innB1 VAL 22 HG23 0.11 0.01 -0.13 -0.04 0.95 0.90 1innB1 ARG 23 H 0.24 0.40 0.24 -0.55 8.46 8.80 1innB1 ARG 23 HA 0.12 0.14 0.85 -0.75 4.34 4.71 1innB1 ARG 23 HB2 -0.07 0.02 -0.16 -0.04 1.90 1.65 1innB1 ARG 23 HB3 0.27 -0.04 0.01 -0.04 1.80 1.99 1innB1 ARG 23 HG2 0.11 0.11 -0.46 -0.04 1.67 1.38 1innB1 ARG 23 HG3 0.00 0.17 -0.06 -0.04 1.67 1.74 1innB1 ARG 23 HD2 -0.00 -0.08 -0.22 -0.04 3.22 2.87 1innB1 ARG 23 HD3 -0.20 0.01 -0.23 -0.04 3.22 2.75 1innB1 LEU 24 H 0.13 0.15 0.15 -0.55 8.37 8.26 1innB1 LEU 24 HA -0.27 0.17 0.68 -0.75 4.35 4.17 1innB1 LEU 24 HB2 0.08 -0.09 0.15 -0.04 1.64 1.73 1innB1 LEU 24 HB3 0.15 -0.00 0.20 -0.04 1.64 1.94 1innB1 LEU 24 HG -0.05 -0.02 -0.11 -0.04 1.64 1.42 1innB1 LEU 24 HD13 -0.41 0.02 0.07 -0.04 0.93 0.57 1innB1 LEU 24 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.95 1innB1 ALA 25 H -0.24 0.72 0.42 -0.55 8.40 8.75 1innB1 ALA 25 HA -0.05 0.08 0.63 -0.75 4.34 4.25 1innB1 ALA 25 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.19 1innB1 GLY 26 H -0.39 0.24 0.14 -0.55 8.43 7.87 1innB1 GLY 26 HA2 -1.14 0.06 0.21 -0.51 4.01 2.63 1innB1 GLY 26 HA3 -0.51 0.40 0.34 -0.51 4.01 3.74 1innB1 VAL 27 H -0.16 0.67 0.32 -0.55 8.24 8.52 1innB1 VAL 27 HA -0.10 0.24 1.03 -0.75 4.13 4.55 1innB1 VAL 27 HB 0.01 0.02 0.06 -0.04 2.12 2.17 1innB1 VAL 27 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 1innB1 VAL 27 HG23 -0.01 -0.03 -0.16 -0.04 0.95 0.71 1innB1 LYS 28 H -0.04 0.67 0.35 -0.55 8.42 8.85 1innB1 LYS 28 HA -0.02 0.14 0.93 -0.75 4.32 4.61 1innB1 LYS 28 HB2 -0.03 0.02 0.00 -0.04 1.87 1.82 1innB1 LYS 28 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1innB1 LYS 28 HG2 -0.01 0.09 -0.03 -0.04 1.46 1.47 1innB1 LYS 28 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1innB1 LYS 28 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1innB1 LYS 28 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1innB1 LYS 28 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1innB1 LYS 28 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1innB1 THR 29 H -0.00 0.15 0.14 -0.55 8.28 8.02 1innB1 THR 29 HA 0.00 0.24 0.87 -0.75 4.39 4.75 1innB1 THR 29 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1innB1 THR 29 HG23 0.01 0.08 -0.09 -0.04 1.22 1.17 1innB1 THR 30 H 0.00 0.65 0.17 -0.55 8.28 8.55 1innB1 THR 30 HA 0.00 0.20 0.60 -0.75 4.39 4.43 1innB1 THR 30 HB 0.00 0.03 0.10 -0.04 4.32 4.41 1innB1 THR 30 HG23 0.00 0.05 -0.18 -0.04 1.22 1.05 1innB1 PRO 31 HA 0.00 0.13 0.41 -0.51 4.44 4.46 1innB1 PRO 31 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 1innB1 PRO 31 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1innB1 PRO 31 HG2 0.00 0.04 0.08 -0.04 2.03 2.12 1innB1 PRO 31 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 1innB1 PRO 31 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 1innB1 PRO 31 HD3 0.00 0.19 0.22 -0.04 3.65 4.01 1innB1 LYS 32 H 0.00 0.04 -0.25 -0.55 8.42 7.66 1innB1 LYS 32 HA 0.00 0.19 0.65 -0.75 4.32 4.41 1innB1 LYS 32 HB2 0.00 -0.07 0.02 -0.04 1.87 1.79 1innB1 LYS 32 HB3 0.00 0.04 0.09 -0.04 1.79 1.89 1innB1 LYS 32 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.34 1innB1 LYS 32 HG3 0.00 0.02 0.00 -0.04 1.46 1.44 1innB1 LYS 32 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1innB1 LYS 32 HD3 0.00 0.09 -0.04 -0.04 1.68 1.69 1innB1 LYS 32 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1innB1 LYS 32 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.87 1innB1 GLY 33 H 0.00 0.41 -0.33 -0.55 8.43 7.97 1innB1 GLY 33 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 1innB1 GLY 33 HA3 0.01 0.17 0.80 -0.51 4.01 4.47 1innB1 ASP 34 H 0.01 -0.10 -0.12 -0.55 8.40 7.64 1innB1 ASP 34 HA 0.01 0.17 0.60 -0.75 4.63 4.65 1innB1 ASP 34 HB2 0.01 -0.09 0.03 -0.04 2.71 2.62 1innB1 ASP 34 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1innB1 GLN 35 H 0.01 0.15 0.16 -0.55 8.47 8.25 1innB1 GLN 35 HA 0.00 0.32 1.11 -0.75 4.36 5.04 1innB1 GLN 35 HB2 0.01 -0.09 -0.17 -0.04 2.15 1.86 1innB1 GLN 35 HB3 0.00 0.08 -0.12 -0.04 2.02 1.94 1innB1 GLN 35 HG2 0.01 0.04 -0.16 -0.04 2.40 2.25 1innB1 GLN 35 HG3 0.01 -0.00 -0.42 -0.04 2.39 1.94 1innB1 GLN 35 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1innB1 GLN 35 HE22 0.01 0.03 -0.09 -0.04 7.69 7.60 1innB1 ILE 36 H -0.01 0.64 0.33 -0.55 8.25 8.66 1innB1 ILE 36 HA 0.00 0.26 1.07 -0.75 4.18 4.76 1innB1 ILE 36 HB -0.01 -0.09 0.18 -0.04 1.89 1.92 1innB1 ILE 36 HG12 0.00 -0.06 -0.19 -0.04 1.49 1.20 1innB1 ILE 36 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.08 1innB1 ILE 36 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 1innB1 ILE 36 HD13 0.01 0.04 -0.10 -0.04 0.88 0.79 1innB1 SER 37 H -0.00 0.67 0.34 -0.55 8.46 8.92 1innB1 SER 37 HA -0.16 0.16 1.05 -0.75 4.49 4.78 1innB1 SER 37 HB2 0.06 0.05 0.02 -0.04 3.95 4.04 1innB1 SER 37 HB3 -0.42 -0.08 0.01 -0.04 3.93 3.39 1innB1 LYS 38 H -0.36 0.68 0.42 -0.55 8.42 8.59 1innB1 LYS 38 HA -0.31 0.22 1.02 -0.75 4.32 4.49 1innB1 LYS 38 HB2 -0.24 -0.12 0.04 -0.04 1.87 1.51 1innB1 LYS 38 HB3 -0.24 0.05 0.03 -0.04 1.79 1.59 1innB1 LYS 38 HG2 -0.02 0.03 -0.15 -0.04 1.46 1.28 1innB1 LYS 38 HG3 -0.13 0.02 -0.21 -0.04 1.46 1.10 1innB1 LYS 38 HD2 -0.08 0.12 -0.09 -0.04 1.69 1.59 1innB1 LYS 38 HD3 0.18 -0.02 -0.07 -0.04 1.68 1.72 1innB1 LYS 38 HE2 0.04 -0.04 -0.09 -0.04 2.99 2.85 1innB1 LYS 38 HE3 -0.05 -0.04 -0.11 -0.04 2.99 2.75 1innB1 TYR 39 H -0.30 0.34 0.27 -0.55 8.29 8.05 1innB1 TYR 39 HA -0.09 0.17 1.28 -0.75 4.56 5.16 1innB1 TYR 39 HB2 -0.18 0.08 -0.01 -0.04 3.06 2.92 1innB1 TYR 39 HB3 -0.10 -0.01 -0.10 -0.04 2.98 2.73 1innB1 TYR 39 HD2 -0.07 0.05 -0.25 -0.04 7.15 6.84 1innB1 TYR 39 HE2 -0.02 -0.03 -0.18 -0.04 6.85 6.58 1innB1 ASP 40 H 0.11 0.71 0.32 -0.55 8.40 9.00 1innB1 ASP 40 HA 0.05 0.13 0.67 -0.75 4.63 4.73 1innB1 ASP 40 HB2 0.11 0.01 -0.01 -0.04 2.71 2.78 1innB1 ASP 40 HB3 0.20 0.02 0.17 -0.04 2.70 3.05 1innB1 LEU 41 H -0.04 0.31 0.09 -0.55 8.37 8.17 1innB1 LEU 41 HA -0.20 0.20 0.88 -0.75 4.35 4.48 1innB1 LEU 41 HB2 -0.20 0.01 0.25 -0.04 1.64 1.65 1innB1 LEU 41 HB3 -1.08 0.03 0.06 -0.04 1.64 0.62 1innB1 LEU 41 HG -0.21 -0.01 -0.13 -0.04 1.64 1.25 1innB1 LEU 41 HD13 -0.47 0.03 -0.03 -0.04 0.93 0.41 1innB1 LEU 41 HD23 -0.48 -0.01 -0.11 -0.04 0.89 0.25 1innB1 ARG 42 H -0.31 0.50 0.08 -0.55 8.46 8.19 1innB1 ARG 42 HA -0.04 0.02 0.60 -0.75 4.34 4.17 1innB1 ARG 42 HB2 -1.35 0.01 -0.04 -0.04 1.90 0.49 1innB1 ARG 42 HB3 -0.99 -0.13 0.04 -0.04 1.80 0.68 1innB1 ARG 42 HG2 -0.29 -0.01 -0.16 -0.04 1.67 1.16 1innB1 ARG 42 HG3 -0.12 0.15 -0.06 -0.04 1.67 1.60 1innB1 ARG 42 HD2 -0.13 -0.06 -0.20 -0.04 3.22 2.79 1innB1 ARG 42 HD3 0.13 -0.02 -0.13 -0.04 3.22 3.16 1innB1 PHE 43 H 0.28 0.43 0.49 -0.55 8.34 8.99 1innB1 PHE 43 HA 0.04 0.12 0.70 -0.75 4.62 4.72 1innB1 PHE 43 HB2 -0.02 0.05 0.01 -0.04 3.15 3.16 1innB1 PHE 43 HB3 0.02 -0.03 -0.12 -0.04 3.06 2.89 1innB1 PHE 43 HD2 0.08 0.04 -0.09 -0.04 7.28 7.27 1innB1 PHE 43 HE2 0.19 0.00 -0.14 -0.04 7.38 7.39 1innB1 PHE 43 HZ 0.19 0.01 -0.08 -0.04 7.32 7.40 1innB1 LEU 44 H 0.12 0.52 0.25 -0.55 8.37 8.71 1innB1 LEU 44 HA 0.09 0.22 0.88 -0.75 4.35 4.78 1innB1 LEU 44 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.59 1innB1 LEU 44 HB3 0.07 0.04 -0.10 -0.04 1.64 1.61 1innB1 LEU 44 HG 0.07 -0.07 -0.17 -0.04 1.64 1.42 1innB1 LEU 44 HD13 0.02 -0.01 -0.30 -0.04 0.93 0.60 1innB1 LEU 44 HD23 0.17 0.05 -0.22 -0.04 0.89 0.85 1innB1 GLN 45 H 0.07 0.15 0.04 -0.55 8.47 8.17 1innB1 GLN 45 HA 0.09 0.05 0.34 -0.75 4.36 4.09 1innB1 GLN 45 HB2 0.07 0.03 0.08 -0.04 2.15 2.29 1innB1 GLN 45 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 1innB1 GLN 45 HG2 0.06 -0.02 -0.03 -0.04 2.40 2.37 1innB1 GLN 45 HG3 0.07 0.14 -0.16 -0.04 2.39 2.41 1innB1 GLN 45 HE21 0.10 0.43 -0.08 -0.04 6.97 7.38 1innB1 GLN 45 HE22 0.08 0.01 -0.02 -0.04 7.69 7.73 1innB1 PRO 46 HA 0.10 -0.06 0.43 -0.51 4.44 4.39 1innB1 PRO 46 HB2 0.15 0.16 0.11 -0.04 2.28 2.66 1innB1 PRO 46 HB3 0.24 -0.07 0.08 -0.04 2.02 2.22 1innB1 PRO 46 HG2 0.16 0.04 0.11 -0.04 2.03 2.29 1innB1 PRO 46 HG3 0.17 -0.01 0.08 -0.04 2.03 2.23 1innB1 PRO 46 HD2 0.13 0.14 0.15 -0.04 3.68 4.05 1innB1 PRO 46 HD3 0.11 0.19 0.18 -0.04 3.65 4.10 1innB1 ASN 47 H 0.05 0.10 0.19 -0.55 8.53 8.33 1innB1 ASN 47 HA 0.02 -0.04 0.35 -0.75 4.76 4.34 1innB1 ASN 47 HB2 0.04 0.23 -0.12 -0.04 2.88 2.99 1innB1 ASN 47 HB3 0.02 -0.03 0.20 -0.04 2.79 2.94 1innB1 ASN 47 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 1innB1 ASN 47 HD22 0.04 0.09 -0.27 -0.04 7.74 7.56 1innB1 GLN 48 H 0.04 0.40 -0.07 -0.55 8.47 8.29 1innB1 GLN 48 HA 0.03 0.15 0.85 -0.75 4.36 4.63 1innB1 GLN 48 HB2 0.05 0.02 -0.01 -0.04 2.15 2.17 1innB1 GLN 48 HB3 0.04 -0.07 0.14 -0.04 2.02 2.09 1innB1 GLN 48 HG2 0.05 0.19 -0.44 -0.04 2.40 2.15 1innB1 GLN 48 HG3 0.04 -0.06 -0.09 -0.04 2.39 2.24 1innB1 GLN 48 HE21 0.03 -0.11 -0.06 -0.04 6.97 6.79 1innB1 GLN 48 HE22 0.05 0.38 -0.16 -0.04 7.69 7.92 1innB1 GLY 49 H 0.03 0.04 -0.03 -0.55 8.43 7.92 1innB1 GLY 49 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 1innB1 GLY 49 HA3 0.04 0.21 0.75 -0.51 4.01 4.49 1innB1 ALA 50 H 0.02 0.20 0.16 -0.55 8.40 8.23 1innB1 ALA 50 HA -0.01 0.22 0.78 -0.75 4.34 4.57 1innB1 ALA 50 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.33 1innB1 ILE 51 H -0.10 0.79 0.31 -0.55 8.25 8.70 1innB1 ILE 51 HA -0.13 0.03 0.61 -0.75 4.18 3.93 1innB1 ILE 51 HB -0.22 0.03 0.10 -0.04 1.89 1.76 1innB1 ILE 51 HG12 -0.79 -0.01 -0.05 -0.04 1.49 0.59 1innB1 ILE 51 HG13 -0.25 0.05 0.03 -0.04 1.21 1.00 1innB1 ILE 51 HG23 -0.34 0.02 -0.17 -0.04 0.93 0.40 1innB1 ILE 51 HD13 -0.56 -0.01 -0.17 -0.04 0.88 0.09 1innB1 ASP 52 H 0.04 0.09 0.15 -0.55 8.40 8.14 1innB1 ASP 52 HA -0.01 0.16 0.38 -0.75 4.63 4.41 1innB1 ASP 52 HB2 0.04 0.11 0.15 -0.04 2.71 2.97 1innB1 ASP 52 HB3 0.04 -0.13 0.12 -0.04 2.70 2.69 1innB1 PRO 53 HA -0.05 0.13 0.39 -0.51 4.44 4.41 1innB1 PRO 53 HB2 -0.04 -0.01 0.06 -0.04 2.28 2.24 1innB1 PRO 53 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 1innB1 PRO 53 HG2 -0.03 0.05 0.08 -0.04 2.03 2.08 1innB1 PRO 53 HG3 -0.04 0.13 0.09 -0.04 2.03 2.17 1innB1 PRO 53 HD2 -0.02 0.05 0.19 -0.04 3.68 3.87 1innB1 PRO 53 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 1innB1 ALA 54 H -0.01 0.10 -0.23 -0.55 8.40 7.70 1innB1 ALA 54 HA -0.03 0.34 0.36 -0.75 4.34 4.26 1innB1 ALA 54 HB3 -0.01 -0.01 -0.25 -0.04 1.41 1.11 1innB1 ALA 55 H 0.01 0.10 -0.25 -0.55 8.40 7.72 1innB1 ALA 55 HA 0.05 0.06 0.45 -0.75 4.34 4.14 1innB1 ALA 55 HB3 0.10 0.04 -0.01 -0.04 1.41 1.49 1innB1 ILE 56 H -0.03 0.51 -0.26 -0.55 8.25 7.92 1innB1 ILE 56 HA -0.10 0.07 0.45 -0.75 4.18 3.85 1innB1 ILE 56 HB -0.11 0.08 -0.07 -0.04 1.89 1.75 1innB1 ILE 56 HG12 -0.11 0.00 0.03 -0.04 1.49 1.37 1innB1 ILE 56 HG13 -0.25 -0.02 -0.02 -0.04 1.21 0.87 1innB1 ILE 56 HG23 -0.05 0.03 -0.13 -0.04 0.93 0.75 1innB1 ILE 56 HD13 -0.13 0.04 0.00 -0.04 0.88 0.75 1innB1 HIS 57 H 0.05 0.38 -0.27 -0.55 8.41 8.02 1innB1 HIS 57 HA -0.02 0.06 0.51 -0.75 4.63 4.43 1innB1 HIS 57 HB2 -0.15 0.08 0.21 -0.04 3.26 3.36 1innB1 HIS 57 HB3 -0.30 0.15 0.29 -0.04 3.20 3.30 1innB1 HIS 57 HD2 0.14 -0.02 0.10 -0.04 6.97 7.15 1innB1 HIS 57 HE1 -0.08 -0.03 -0.13 -0.04 7.75 7.47 1innB1 THR 58 H 0.01 0.43 -0.11 -0.55 8.28 8.07 1innB1 THR 58 HA 0.05 0.07 0.45 -0.75 4.39 4.21 1innB1 THR 58 HB 0.06 0.14 0.10 -0.04 4.32 4.57 1innB1 THR 58 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1innB1 LEU 59 H 0.05 0.43 -0.22 -0.55 8.37 8.08 1innB1 LEU 59 HA 0.10 0.01 0.37 -0.75 4.35 4.08 1innB1 LEU 59 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 1innB1 LEU 59 HB3 0.03 0.01 -0.07 -0.04 1.64 1.58 1innB1 LEU 59 HG 0.06 0.01 0.09 -0.04 1.64 1.75 1innB1 LEU 59 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 1innB1 LEU 59 HD23 0.24 0.03 -0.00 -0.04 0.89 1.12 1innB1 GLU 60 H 0.10 0.41 -0.35 -0.55 8.60 8.22 1innB1 GLU 60 HA 0.09 0.05 0.36 -0.75 4.29 4.04 1innB1 GLU 60 HB2 0.10 0.03 0.12 -0.04 2.09 2.30 1innB1 GLU 60 HB3 0.24 0.13 0.21 -0.04 1.99 2.53 1innB1 GLU 60 HG2 0.08 -0.01 -0.13 -0.04 2.34 2.24 1innB1 GLU 60 HG3 0.07 0.07 0.07 -0.04 2.34 2.52 1innB1 HIS 61 H 0.30 0.40 -0.12 -0.55 8.41 8.46 1innB1 HIS 61 HA 0.01 0.02 0.35 -0.75 4.63 4.26 1innB1 HIS 61 HB2 -0.02 0.03 0.18 -0.04 3.26 3.40 1innB1 HIS 61 HB3 -0.08 0.04 -0.05 -0.04 3.20 3.07 1innB1 HIS 61 HD2 0.13 0.10 0.06 -0.04 6.97 7.22 1innB1 HIS 61 HE1 0.06 0.14 -0.12 -0.04 7.75 7.78 1innB1 LEU 62 H 0.07 0.54 -0.14 -0.55 8.37 8.30 1innB1 LEU 62 HA -0.20 0.03 0.51 -0.75 4.35 3.93 1innB1 LEU 62 HB2 0.08 0.04 0.14 -0.04 1.64 1.86 1innB1 LEU 62 HB3 0.12 -0.03 0.01 -0.04 1.64 1.70 1innB1 LEU 62 HG -0.09 0.08 0.07 -0.04 1.64 1.66 1innB1 LEU 62 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 1innB1 LEU 62 HD23 -0.61 -0.01 0.02 -0.04 0.89 0.25 1innB1 LEU 63 H 0.11 0.75 0.00 -0.55 8.37 8.69 1innB1 LEU 63 HA 0.23 -0.05 0.43 -0.75 4.35 4.20 1innB1 LEU 63 HB2 0.15 0.13 0.05 -0.04 1.64 1.93 1innB1 LEU 63 HB3 0.19 -0.03 -0.03 -0.04 1.64 1.73 1innB1 LEU 63 HG 0.24 -0.00 0.05 -0.04 1.64 1.89 1innB1 LEU 63 HD13 0.39 -0.02 -0.11 -0.04 0.93 1.15 1innB1 LEU 63 HD23 0.31 -0.02 -0.10 -0.04 0.89 1.04 1innB1 ALA 64 H 0.03 0.51 -0.29 -0.55 8.40 8.11 1innB1 ALA 64 HA 0.03 0.00 0.36 -0.75 4.34 3.97 1innB1 ALA 64 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1innB1 GLY 65 H -0.09 0.24 -0.35 -0.55 8.43 7.69 1innB1 GLY 65 HA2 -0.06 0.05 0.56 -0.51 4.01 4.06 1innB1 GLY 65 HA3 -0.17 -0.05 0.29 -0.51 4.01 3.57 1innB1 TYR 66 H -0.10 0.61 0.10 -0.55 8.29 8.35 1innB1 TYR 66 HA 0.03 -0.02 0.23 -0.75 4.56 4.04 1innB1 TYR 66 HB2 0.11 0.07 0.11 -0.04 3.06 3.31 1innB1 TYR 66 HB3 0.17 -0.10 0.17 -0.04 2.98 3.18 1innB1 TYR 66 HD2 0.06 -0.02 -0.10 -0.04 7.15 7.05 1innB1 TYR 66 HE2 0.09 -0.03 -0.11 -0.04 6.85 6.77 1innB1 ARG 68 HA 0.02 0.02 0.40 -0.75 4.34 4.04 1innB1 ARG 68 HB2 0.00 0.14 0.13 -0.04 1.90 2.13 1innB1 ARG 68 HB3 0.00 -0.14 0.09 -0.04 1.80 1.71 1innB1 ARG 68 HG2 0.02 -0.12 0.12 -0.04 1.67 1.64 1innB1 ARG 68 HG3 0.02 0.28 0.18 -0.04 1.67 2.11 1innB1 ARG 68 HD2 -0.00 0.04 0.06 -0.04 3.22 3.28 1innB1 ARG 68 HD3 0.00 -0.12 0.06 -0.04 3.22 3.12 1innB1 ASP 69 H 0.00 0.45 -1.43 -0.55 8.40 6.88 1innB1 ASP 69 HA -0.09 -0.02 0.48 -0.75 4.63 4.24 1innB1 ASP 69 HB2 -0.27 0.19 0.10 -0.04 2.71 2.70 1innB1 ASP 69 HB3 -0.36 -0.13 0.04 -0.04 2.70 2.21 1innB1 HIS 70 H 0.02 0.28 0.16 -0.55 8.41 8.32 1innB1 HIS 70 HA 0.03 0.18 0.98 -0.75 4.63 5.06 1innB1 HIS 70 HB2 0.04 0.08 0.05 -0.04 3.26 3.40 1innB1 HIS 70 HB3 0.02 -0.09 0.16 -0.04 3.20 3.24 1innB1 HIS 70 HD2 0.07 0.13 -0.01 -0.04 6.97 7.12 1innB1 HIS 70 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 1innB1 LEU 71 H 0.05 0.29 -0.15 -0.55 8.37 8.01 1innB1 LEU 71 HA 0.04 0.07 0.81 -0.75 4.35 4.51 1innB1 LEU 71 HB2 0.04 -0.01 -0.32 -0.04 1.64 1.32 1innB1 LEU 71 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 1innB1 LEU 71 HG 0.00 0.22 -0.19 -0.04 1.64 1.63 1innB1 LEU 71 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1innB1 LEU 71 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 1innB1 GLU 72 H 0.02 0.09 0.11 -0.55 8.60 8.27 1innB1 GLU 72 HA 0.01 0.18 0.70 -0.75 4.29 4.43 1innB1 GLU 72 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1innB1 GLU 72 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1innB1 GLU 72 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 1innB1 GLU 72 HG3 0.02 0.01 -0.02 -0.04 2.34 2.30 1innB1 GLY 73 H 0.01 0.12 0.19 -0.55 8.43 8.21 1innB1 GLY 73 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 1innB1 GLY 73 HA3 0.02 0.18 0.49 -0.51 4.01 4.19 1innB1 VAL 74 H 0.02 0.13 -0.20 -0.55 8.24 7.64 1innB1 VAL 74 HA 0.02 0.12 0.59 -0.75 4.13 4.10 1innB1 VAL 74 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 1innB1 VAL 74 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1innB1 VAL 74 HG23 0.02 0.03 -0.11 -0.04 0.95 0.84 1innB1 VAL 75 H 0.03 0.82 0.49 -0.55 8.24 9.03 1innB1 VAL 75 HA 0.02 0.07 0.81 -0.75 4.13 4.28 1innB1 VAL 75 HB 0.04 0.11 0.04 -0.04 2.12 2.26 1innB1 VAL 75 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.84 1innB1 VAL 75 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1innB1 ASP 76 H 0.04 0.48 0.29 -0.55 8.40 8.66 1innB1 ASP 76 HA 0.04 0.05 0.54 -0.75 4.63 4.50 1innB1 ASP 76 HB2 0.06 0.05 -0.26 -0.04 2.71 2.52 1innB1 ASP 76 HB3 0.14 -0.00 -0.07 -0.04 2.70 2.72 1innB1 VAL 77 H 0.05 0.22 0.11 -0.55 8.24 8.07 1innB1 VAL 77 HA 0.06 0.31 0.89 -0.75 4.13 4.63 1innB1 VAL 77 HB 0.05 -0.07 0.12 -0.04 2.12 2.18 1innB1 VAL 77 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 1innB1 VAL 77 HG23 0.03 0.02 -0.18 -0.04 0.95 0.77 1innB1 SER 78 H 0.14 0.84 0.21 -0.55 8.46 9.10 1innB1 SER 78 HA 0.06 0.13 0.93 -0.75 4.49 4.84 1innB1 SER 78 HB2 0.10 -0.01 -0.01 -0.04 3.95 3.99 1innB1 SER 78 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 1innB1 PRO 79 HA -0.01 0.22 0.35 -0.51 4.44 4.49 1innB1 PRO 79 HB2 -0.04 -0.03 0.07 -0.04 2.28 2.24 1innB1 PRO 79 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 1innB1 PRO 79 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1innB1 PRO 79 HG3 -0.01 -0.00 0.02 -0.04 2.03 2.00 1innB1 PRO 79 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1innB1 PRO 79 HD3 0.04 0.13 0.12 -0.04 3.65 3.90 1innB1 GLY 81 HA2 -0.04 0.01 0.15 -0.51 4.01 3.63 1innB1 GLY 81 HA3 -0.03 0.00 0.22 -0.51 4.01 3.70 1innB1 CYS 82 H -0.00 0.22 0.17 -0.55 8.50 8.33 1innB1 CYS 82 HA -0.01 0.13 0.54 -0.75 4.58 4.48 1innB1 CYS 82 HB2 0.01 -0.02 0.13 -0.04 2.97 3.05 1innB1 CYS 82 HB3 0.00 0.02 0.10 -0.04 2.97 3.06 1innB1 ARG 83 H -0.03 0.19 -0.22 -0.55 8.46 7.85 1innB1 ARG 83 HA -0.07 0.06 0.32 -0.75 4.34 3.90 1innB1 ARG 83 HB2 -0.04 0.13 -0.23 -0.04 1.90 1.72 1innB1 ARG 83 HB3 -0.07 0.01 0.25 -0.04 1.80 1.95 1innB1 ARG 83 HG2 -0.06 -0.04 -0.02 -0.04 1.67 1.50 1innB1 ARG 83 HG3 -0.05 0.06 -0.18 -0.04 1.67 1.46 1innB1 ARG 83 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.04 1innB1 ARG 83 HD3 -0.04 0.08 -0.08 -0.04 3.22 3.15 1innB1 THR 84 H -0.01 0.07 -0.21 -0.55 8.28 7.58 1innB1 THR 84 HA -0.04 0.19 0.96 -0.75 4.39 4.75 1innB1 THR 84 HB 0.04 0.12 0.06 -0.04 4.32 4.50 1innB1 THR 84 HG23 0.02 0.06 -0.07 -0.04 1.22 1.20 1innB1 GLY 85 H -0.06 0.17 -0.07 -0.55 8.43 7.92 1innB1 GLY 85 HA2 -0.02 0.10 0.34 -0.51 4.01 3.93 1innB1 GLY 85 HA3 0.07 0.16 0.37 -0.51 4.01 4.10 1innB1 TYR 87 HA 0.01 0.08 0.29 -0.75 4.56 4.18 1innB1 TYR 87 HB2 -0.00 -0.09 -0.00 -0.04 3.06 2.92 1innB1 TYR 87 HB3 -0.00 0.07 0.10 -0.04 2.98 3.10 1innB1 TYR 87 HD2 -0.01 -0.05 -0.12 -0.04 7.15 6.94 1innB1 TYR 87 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 1innB1 ALA 89 HA -0.11 0.04 0.47 -0.75 4.34 3.98 1innB1 ALA 89 HB3 0.08 -0.04 0.04 -0.04 1.41 1.45 1innB1 VAL 90 H 0.03 0.65 0.36 -0.55 8.24 8.73 1innB1 VAL 90 HA 0.04 0.21 1.09 -0.75 4.13 4.72 1innB1 VAL 90 HB 0.19 -0.10 -0.02 -0.04 2.12 2.15 1innB1 VAL 90 HG13 0.05 0.02 -0.26 -0.04 0.97 0.73 1innB1 VAL 90 HG23 0.06 -0.01 -0.25 -0.04 0.95 0.72 1innB1 ILE 91 H 0.03 0.83 0.37 -0.55 8.25 8.93 1innB1 ILE 91 HA 0.02 0.08 0.84 -0.75 4.18 4.36 1innB1 ILE 91 HB 0.02 -0.04 0.27 -0.04 1.89 2.10 1innB1 ILE 91 HG12 0.02 -0.04 0.03 -0.04 1.49 1.45 1innB1 ILE 91 HG13 0.02 0.12 0.06 -0.04 1.21 1.37 1innB1 ILE 91 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.84 1innB1 ILE 91 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1innB1 GLY 92 H 0.03 0.62 0.37 -0.55 8.43 8.89 1innB1 GLY 92 HA2 0.03 -0.11 0.36 -0.51 4.01 3.77 1innB1 GLY 92 HA3 0.04 0.20 0.70 -0.51 4.01 4.44 1innB1 GLU 93 H 0.03 0.06 0.11 -0.55 8.60 8.26 1innB1 GLU 93 HA 0.03 0.05 0.39 -0.75 4.29 4.01 1innB1 GLU 93 HB2 0.04 0.02 -0.03 -0.04 2.09 2.08 1innB1 GLU 93 HB3 0.03 0.05 0.10 -0.04 1.99 2.12 1innB1 GLU 93 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1innB1 GLU 93 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 1innB1 PRO 94 HA 0.14 0.04 0.39 -0.51 4.44 4.50 1innB1 PRO 94 HB2 0.06 -0.01 0.08 -0.04 2.28 2.36 1innB1 PRO 94 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1innB1 PRO 94 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 1innB1 PRO 94 HG3 -0.00 0.09 0.06 -0.04 2.03 2.13 1innB1 PRO 94 HD2 0.03 0.07 0.19 -0.04 3.68 3.94 1innB1 PRO 94 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 1innB1 ASP 95 H 0.32 0.16 -0.02 -0.55 8.40 8.31 1innB1 ASP 95 HA 0.07 0.10 0.59 -0.75 4.63 4.64 1innB1 ASP 95 HB2 0.06 0.18 -0.24 -0.04 2.71 2.67 1innB1 ASP 95 HB3 0.05 0.07 0.06 -0.04 2.70 2.83 1innB1 GLU 96 H 0.13 0.20 0.00 -0.55 8.60 8.39 1innB1 GLU 96 HA 0.08 0.08 0.32 -0.75 4.29 4.02 1innB1 GLU 96 HB2 0.08 -0.00 0.06 -0.04 2.09 2.19 1innB1 GLU 96 HB3 0.09 0.10 -0.04 -0.04 1.99 2.10 1innB1 GLU 96 HG2 0.28 -0.00 -0.03 -0.04 2.34 2.55 1innB1 GLU 96 HG3 0.21 -0.06 0.05 -0.04 2.34 2.50 1innB1 GLN 97 H 0.03 0.03 -0.20 -0.55 8.47 7.80 1innB1 GLN 97 HA 0.01 0.12 0.41 -0.75 4.36 4.15 1innB1 GLN 97 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 1innB1 GLN 97 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1innB1 GLN 97 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1innB1 GLN 97 HG3 0.00 0.07 -0.17 -0.04 2.39 2.25 1innB1 GLN 97 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1innB1 GLN 97 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1innB1 GLY 98 H 0.00 -0.01 -0.20 -0.55 8.43 7.67 1innB1 GLY 98 HA2 -0.01 0.06 0.42 -0.51 4.01 3.98 1innB1 GLY 98 HA3 -0.01 0.00 0.27 -0.51 4.01 3.76 1innB1 VAL 99 H -0.10 0.43 -0.25 -0.55 8.24 7.76 1innB1 VAL 99 HA -0.14 0.06 0.25 -0.75 4.13 3.55 1innB1 VAL 99 HB -0.40 0.02 0.04 -0.04 2.12 1.74 1innB1 VAL 99 HG13 -0.51 -0.01 -0.03 -0.04 0.97 0.38 1innB1 VAL 99 HG23 -0.74 0.02 -0.11 -0.04 0.95 0.08 1innB1 LYS 101 HA -0.03 -0.10 0.34 -0.75 4.32 3.77 1innB1 LYS 101 HB2 -0.01 0.10 0.08 -0.04 1.87 1.99 1innB1 LYS 101 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.68 1innB1 LYS 101 HG2 -0.01 0.26 0.13 -0.04 1.46 1.81 1innB1 LYS 101 HG3 -0.01 -0.07 0.02 -0.04 1.46 1.36 1innB1 LYS 101 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1innB1 LYS 101 HD3 -0.02 -0.04 0.09 -0.04 1.68 1.67 1innB1 LYS 101 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1innB1 LYS 101 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1innB1 ALA 102 H -0.00 0.59 -0.91 -0.55 8.40 7.53 1innB1 ALA 102 HA -0.02 0.01 0.44 -0.75 4.34 4.01 1innB1 ALA 102 HB3 0.05 0.02 -0.03 -0.04 1.41 1.40 1innB1 PHE 103 H 0.14 0.78 0.28 -0.55 8.34 8.99 1innB1 PHE 103 HA -0.02 0.04 0.38 -0.75 4.62 4.28 1innB1 PHE 103 HB2 -0.06 0.07 0.07 -0.04 3.15 3.19 1innB1 PHE 103 HB3 -0.07 -0.01 -0.06 -0.04 3.06 2.89 1innB1 PHE 103 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.12 1innB1 PHE 103 HE2 -0.05 0.04 -0.13 -0.04 7.38 7.19 1innB1 PHE 103 HZ -0.47 -0.00 -0.17 -0.04 7.32 6.64 1innB1 GLU 104 H -0.03 0.19 -0.33 -0.55 8.60 7.89 1innB1 GLU 104 HA -0.30 0.03 0.37 -0.75 4.29 3.64 1innB1 GLU 104 HB2 -0.10 -0.01 0.05 -0.04 2.09 1.99 1innB1 GLU 104 HB3 -0.10 0.21 0.13 -0.04 1.99 2.19 1innB1 GLU 104 HG2 -0.13 -0.02 -0.20 -0.04 2.34 1.96 1innB1 GLU 104 HG3 -0.14 -0.03 0.02 -0.04 2.34 2.15 1innB1 ALA 105 H -0.18 0.60 -0.11 -0.55 8.40 8.16 1innB1 ALA 105 HA -0.25 -0.02 0.42 -0.75 4.34 3.74 1innB1 ALA 105 HB3 -0.70 0.04 0.12 -0.04 1.41 0.83 1innB1 ALA 106 H -0.09 0.64 -0.12 -0.55 8.40 8.28 1innB1 ALA 106 HA 0.07 0.00 0.47 -0.75 4.34 4.13 1innB1 ALA 106 HB3 0.25 0.03 0.10 -0.04 1.41 1.75 1innB1 LEU 107 H -0.18 0.59 -0.26 -0.55 8.37 7.97 1innB1 LEU 107 HA -0.07 -0.01 0.53 -0.75 4.35 4.05 1innB1 LEU 107 HB2 -0.34 0.15 0.17 -0.04 1.64 1.57 1innB1 LEU 107 HB3 -0.25 -0.04 0.03 -0.04 1.64 1.34 1innB1 LEU 107 HG -0.73 0.13 0.01 -0.04 1.64 1.01 1innB1 LEU 107 HD13 -1.13 -0.02 -0.12 -0.04 0.93 -0.39 1innB1 LEU 107 HD23 -0.25 -0.03 0.02 -0.04 0.89 0.58 1innB1 LYS 108 H -0.16 0.52 -0.17 -0.55 8.42 8.05 1innB1 LYS 108 HA -0.10 0.01 0.46 -0.75 4.32 3.94 1innB1 LYS 108 HB2 -0.14 0.16 0.17 -0.04 1.87 2.02 1innB1 LYS 108 HB3 -0.09 -0.07 0.01 -0.04 1.79 1.59 1innB1 LYS 108 HG2 -0.09 -0.06 0.02 -0.04 1.46 1.29 1innB1 LYS 108 HG3 -0.13 0.21 0.06 -0.04 1.46 1.56 1innB1 LYS 108 HD2 -0.11 0.01 -0.01 -0.04 1.69 1.53 1innB1 LYS 108 HD3 -0.08 -0.05 -0.01 -0.04 1.68 1.50 1innB1 LYS 108 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1innB1 LYS 108 HE3 -0.11 0.03 -0.08 -0.04 2.99 2.79 1innB1 ASP 109 H -0.21 0.49 -0.17 -0.55 8.40 7.96 1innB1 ASP 109 HA -0.26 -0.00 0.36 -0.75 4.63 3.97 1innB1 ASP 109 HB2 -0.88 0.16 0.15 -0.04 2.71 2.10 1innB1 ASP 109 HB3 -2.07 -0.06 -0.02 -0.04 2.70 0.51 1innB1 THR 110 H -0.13 0.46 -0.28 -0.55 8.28 7.79 1innB1 THR 110 HA 0.23 0.00 0.43 -0.75 4.39 4.29 1innB1 THR 110 HB 0.07 0.09 0.17 -0.04 4.32 4.61 1innB1 THR 110 HG23 0.15 -0.03 -0.13 -0.04 1.22 1.17 1innB1 ALA 111 H -0.02 0.65 -0.08 -0.55 8.40 8.41 1innB1 ALA 111 HA 0.04 0.02 0.48 -0.75 4.34 4.13 1innB1 ALA 111 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 1innB1 GLY 112 H -0.01 0.43 -0.40 -0.55 8.43 7.91 1innB1 GLY 112 HA2 0.01 0.07 0.57 -0.51 4.01 4.15 1innB1 GLY 112 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 1innB1 HIS 113 H 0.17 0.43 -0.46 -0.55 8.41 8.00 1innB1 HIS 113 HA 0.09 -0.03 0.53 -0.75 4.63 4.46 1innB1 HIS 113 HB2 0.23 0.15 0.17 -0.04 3.26 3.77 1innB1 HIS 113 HB3 0.12 0.03 0.24 -0.04 3.20 3.54 1innB1 HIS 113 HD2 0.05 -0.00 -0.18 -0.04 6.97 6.80 1innB1 HIS 113 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1innB1 ASP 114 H -0.12 0.22 0.26 -0.55 8.40 8.21 1innB1 ASP 114 HA 0.02 0.19 0.86 -0.75 4.63 4.95 1innB1 ASP 114 HB2 -0.01 -0.08 0.17 -0.04 2.71 2.75 1innB1 ASP 114 HB3 -0.00 0.03 -0.03 -0.04 2.70 2.66 1innB1 GLN 115 H -0.53 0.07 -0.14 -0.55 8.47 7.33 1innB1 GLN 115 HA -0.07 0.13 0.76 -0.75 4.36 4.43 1innB1 GLN 115 HB2 -0.25 0.10 0.00 -0.04 2.15 1.96 1innB1 GLN 115 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.02 1innB1 GLN 115 HG2 -0.10 -0.00 0.00 -0.04 2.40 2.26 1innB1 GLN 115 HG3 -0.16 -0.08 -0.12 -0.04 2.39 1.99 1innB1 GLN 115 HE21 -0.20 0.12 0.05 -0.04 6.97 6.90 1innB1 GLN 115 HE22 -0.27 -0.28 0.15 -0.04 7.69 7.25 1innB1 PRO 116 HA 0.05 0.00 0.40 -0.51 4.44 4.39 1innB1 PRO 116 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 1innB1 PRO 116 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1innB1 PRO 116 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1innB1 PRO 116 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1innB1 PRO 116 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1innB1 PRO 116 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 1innB1 ILE 117 H -0.01 0.01 0.12 -0.55 8.25 7.83 1innB1 ILE 117 HA -0.05 0.17 0.45 -0.75 4.18 4.00 1innB1 ILE 117 HB -0.25 -0.08 0.10 -0.04 1.89 1.61 1innB1 ILE 117 HG12 -0.07 0.09 0.04 -0.04 1.49 1.50 1innB1 ILE 117 HG13 -0.04 -0.04 0.10 -0.04 1.21 1.19 1innB1 ILE 117 HG23 -0.28 0.07 -0.08 -0.04 0.93 0.60 1innB1 ILE 117 HD13 -0.14 -0.05 -0.00 -0.04 0.88 0.64 1innB1 PRO 118 HA 0.01 -0.02 0.37 -0.51 4.44 4.29 1innB1 PRO 118 HB2 -0.04 0.08 -0.03 -0.04 2.28 2.25 1innB1 PRO 118 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.03 1innB1 PRO 118 HG2 -0.12 0.08 0.05 -0.04 2.03 1.99 1innB1 PRO 118 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 1innB1 PRO 118 HD2 -0.12 0.08 0.06 -0.04 3.68 3.66 1innB1 PRO 118 HD3 -0.17 0.17 0.23 -0.04 3.65 3.84 1innB1 GLY 119 H 0.01 0.08 0.11 -0.55 8.43 8.09 1innB1 GLY 119 HA2 0.02 -0.04 0.25 -0.51 4.01 3.73 1innB1 GLY 119 HA3 0.05 0.14 0.29 -0.51 4.01 3.98 1innB1 VAL 120 H -0.02 0.26 -0.26 -0.55 8.24 7.66 1innB1 VAL 120 HA 0.03 0.14 0.87 -0.75 4.13 4.43 1innB1 VAL 120 HB -0.15 0.02 0.13 -0.04 2.12 2.08 1innB1 VAL 120 HG13 -0.07 -0.04 -0.06 -0.04 0.97 0.76 1innB1 VAL 120 HG23 -0.70 0.04 -0.21 -0.04 0.95 0.04 1innB1 SER 121 H 0.07 0.47 0.20 -0.55 8.46 8.65 1innB1 SER 121 HA -0.31 0.12 0.40 -0.75 4.49 3.95 1innB1 SER 121 HB2 -0.15 -0.05 0.15 -0.04 3.95 3.86 1innB1 SER 121 HB3 -0.08 0.27 -0.09 -0.04 3.93 3.98 1innB1 GLU 122 H -0.51 0.20 0.16 -0.55 8.60 7.90 1innB1 GLU 122 HA 0.12 0.13 0.47 -0.75 4.29 4.25 1innB1 GLU 122 HB2 -0.30 -0.00 0.13 -0.04 2.09 1.87 1innB1 GLU 122 HB3 -0.19 -0.03 0.14 -0.04 1.99 1.87 1innB1 GLU 122 HG2 0.01 0.05 -0.18 -0.04 2.34 2.19 1innB1 GLU 122 HG3 0.11 0.03 0.06 -0.04 2.34 2.50 1innB1 LEU 123 H -0.08 -0.04 -0.24 -0.55 8.37 7.46 1innB1 LEU 123 HA 0.00 0.19 0.56 -0.75 4.35 4.34 1innB1 LEU 123 HB2 -0.03 -0.05 0.02 -0.04 1.64 1.53 1innB1 LEU 123 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.63 1innB1 LEU 123 HG -0.04 -0.10 -0.02 -0.04 1.64 1.44 1innB1 LEU 123 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1innB1 LEU 123 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1innB1 GLU 124 H 0.01 -0.02 -0.24 -0.55 8.60 7.81 1innB1 GLU 124 HA 0.02 0.25 0.89 -0.75 4.29 4.70 1innB1 GLU 124 HB2 0.04 0.08 -0.10 -0.04 2.09 2.06 1innB1 GLU 124 HB3 0.01 0.04 0.11 -0.04 1.99 2.12 1innB1 GLU 124 HG2 -0.00 0.07 -0.11 -0.04 2.34 2.26 1innB1 GLU 124 HG3 -0.01 -0.18 -0.20 -0.04 2.34 1.92 1innB1 CYS 125 H 0.11 0.36 -0.01 -0.55 8.50 8.41 1innB1 CYS 125 HA 0.19 0.17 0.91 -0.75 4.58 5.09 1innB1 CYS 125 HB2 0.37 0.41 0.01 -0.04 2.97 3.72 1innB1 CYS 125 HB3 0.26 -0.12 0.19 -0.04 2.97 3.26 1innB1 GLY 126 H 0.17 0.22 0.11 -0.55 8.43 8.38 1innB1 GLY 126 HA2 0.09 0.14 0.46 -0.51 4.01 4.19 1innB1 GLY 126 HA3 0.06 0.06 0.33 -0.51 4.01 3.95 1innB1 ASN 127 H 0.24 0.10 -0.46 -0.55 8.53 7.87 1innB1 ASN 127 HA -0.01 0.11 0.51 -0.75 4.76 4.62 1innB1 ASN 127 HB2 -0.06 0.10 -0.21 -0.04 2.88 2.67 1innB1 ASN 127 HB3 -0.04 0.04 0.14 -0.04 2.79 2.88 1innB1 ASN 127 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.90 1innB1 ASN 127 HD22 -0.12 0.05 0.01 -0.04 7.74 7.63 1innB1 TYR 128 H 0.20 0.29 -0.11 -0.55 8.29 8.13 1innB1 TYR 128 HA 0.22 0.14 0.26 -0.75 4.56 4.43 1innB1 TYR 128 HB2 0.05 -0.00 -0.10 -0.04 3.06 2.97 1innB1 TYR 128 HB3 0.09 0.19 -0.14 -0.04 2.98 3.08 1innB1 TYR 128 HD2 0.04 0.12 -0.23 -0.04 7.15 7.04 1innB1 TYR 128 HE2 0.02 0.05 -0.05 -0.04 6.85 6.83 1innB1 ARG 129 H -0.35 0.05 -0.47 -0.55 8.46 7.14 1innB1 ARG 129 HA -0.03 0.16 0.58 -0.75 4.34 4.29 1innB1 ARG 129 HB2 -0.21 0.01 -0.03 -0.04 1.90 1.63 1innB1 ARG 129 HB3 -0.11 0.02 0.08 -0.04 1.80 1.75 1innB1 ARG 129 HG2 -0.30 0.03 -0.05 -0.04 1.67 1.31 1innB1 ARG 129 HG3 -0.94 -0.07 -0.06 -0.04 1.67 0.56 1innB1 ARG 129 HD2 -0.18 0.02 -0.02 -0.04 3.22 3.00 1innB1 ARG 129 HD3 -0.10 0.01 -0.00 -0.04 3.22 3.09 1innB1 ASP 130 H 0.01 0.45 -0.32 -0.55 8.40 7.99 1innB1 ASP 130 HA -0.02 0.15 0.82 -0.75 4.63 4.83 1innB1 ASP 130 HB2 -0.05 -0.06 -0.02 -0.04 2.71 2.54 1innB1 ASP 130 HB3 -0.00 0.12 0.19 -0.04 2.70 2.97 1innB1 HIS 131 H 0.06 0.33 -0.02 -0.55 8.41 8.24 1innB1 HIS 131 HA -0.07 0.29 0.88 -0.75 4.63 4.98 1innB1 HIS 131 HB2 -0.07 0.05 -0.08 -0.04 3.26 3.11 1innB1 HIS 131 HB3 -0.11 -0.10 -0.03 -0.04 3.20 2.92 1innB1 HIS 131 HD2 -0.11 0.07 -0.27 -0.04 6.97 6.62 1innB1 HIS 131 HE1 -1.77 0.10 -0.18 -0.04 7.75 5.86 1innB1 ASP 132 H 0.08 0.26 -0.07 -0.55 8.40 8.12 1innB1 ASP 132 HA 0.05 0.13 0.53 -0.75 4.63 4.58 1innB1 ASP 132 HB2 0.03 0.14 -0.24 -0.04 2.71 2.60 1innB1 ASP 132 HB3 0.05 -0.06 -0.04 -0.04 2.70 2.61 1innB1 LEU 133 H 0.04 0.22 0.08 -0.55 8.37 8.16 1innB1 LEU 133 HA 0.05 0.12 0.47 -0.75 4.35 4.23 1innB1 LEU 133 HB2 0.03 0.01 0.12 -0.04 1.64 1.75 1innB1 LEU 133 HB3 0.04 -0.05 0.12 -0.04 1.64 1.71 1innB1 LEU 133 HG 0.08 0.01 -0.19 -0.04 1.64 1.50 1innB1 LEU 133 HD13 0.09 0.02 0.07 -0.04 0.93 1.07 1innB1 LEU 133 HD23 0.13 0.05 -0.04 -0.04 0.89 0.99 1innB1 ALA 134 H 0.04 0.08 -0.04 -0.55 8.40 7.92 1innB1 ALA 134 HA 0.03 0.18 0.41 -0.75 4.34 4.21 1innB1 ALA 134 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1innB1 ALA 135 H 0.04 0.03 -0.26 -0.55 8.40 7.67 1innB1 ALA 135 HA -0.02 0.09 0.41 -0.75 4.34 4.06 1innB1 ALA 135 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1innB1 ALA 136 H 0.09 0.40 -0.09 -0.55 8.40 8.25 1innB1 ALA 136 HA 0.20 0.02 0.43 -0.75 4.34 4.23 1innB1 ALA 136 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1innB1 ARG 137 H 0.08 0.64 -0.04 -0.55 8.46 8.58 1innB1 ARG 137 HA 0.09 0.08 0.29 -0.75 4.34 4.04 1innB1 ARG 137 HB2 0.05 -0.01 0.18 -0.04 1.90 2.09 1innB1 ARG 137 HB3 0.05 0.07 0.09 -0.04 1.80 1.97 1innB1 ARG 137 HG2 0.11 0.31 0.14 -0.04 1.67 2.18 1innB1 ARG 137 HG3 0.09 -0.03 0.12 -0.04 1.67 1.81 1innB1 ARG 137 HD2 0.11 0.20 0.02 -0.04 3.22 3.51 1innB1 ARG 137 HD3 0.06 -0.20 -0.06 -0.04 3.22 2.99 1innB1 GLN 138 H 0.02 0.46 -0.15 -0.55 8.47 8.25 1innB1 GLN 138 HA -0.01 0.05 0.50 -0.75 4.36 4.15 1innB1 GLN 138 HB2 -0.03 0.05 0.12 -0.04 2.15 2.24 1innB1 GLN 138 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 1innB1 GLN 138 HG2 -0.07 -0.04 -0.01 -0.04 2.40 2.25 1innB1 GLN 138 HG3 -0.10 -0.01 -0.09 -0.04 2.39 2.15 1innB1 GLN 138 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1innB1 GLN 138 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.62 1innB1 HIS 139 H 0.08 0.51 -0.20 -0.55 8.41 8.26 1innB1 HIS 139 HA 0.11 0.01 0.47 -0.75 4.63 4.47 1innB1 HIS 139 HB2 0.14 0.15 0.18 -0.04 3.26 3.69 1innB1 HIS 139 HB3 0.33 -0.03 -0.04 -0.04 3.20 3.42 1innB1 HIS 139 HD2 0.03 -0.04 -0.18 -0.04 6.97 6.73 1innB1 HIS 139 HE1 0.04 0.03 -0.05 -0.04 7.75 7.72 1innB1 ALA 140 H 0.18 0.47 -0.22 -0.55 8.40 8.29 1innB1 ALA 140 HA 0.01 0.02 0.46 -0.75 4.34 4.07 1innB1 ALA 140 HB3 0.06 0.07 0.10 -0.04 1.41 1.60 1innB1 ARG 141 H 0.03 0.42 -0.14 -0.55 8.46 8.22 1innB1 ARG 141 HA -0.04 0.02 0.45 -0.75 4.34 4.03 1innB1 ARG 141 HB2 -0.00 0.14 0.18 -0.04 1.90 2.18 1innB1 ARG 141 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 1innB1 ARG 141 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1innB1 ARG 141 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.64 1innB1 ARG 141 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1innB1 ARG 141 HD3 -0.01 0.03 0.00 -0.04 3.22 3.19 1innB1 ASP 142 H 0.02 0.54 -0.21 -0.55 8.40 8.20 1innB1 ASP 142 HA -0.01 -0.00 0.43 -0.75 4.63 4.30 1innB1 ASP 142 HB2 0.08 0.14 0.14 -0.04 2.71 3.03 1innB1 ASP 142 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.67 1innB1 VAL 143 H -0.04 0.42 -0.19 -0.55 8.24 7.89 1innB1 VAL 143 HA -0.08 0.10 0.48 -0.75 4.13 3.88 1innB1 VAL 143 HB -0.32 0.08 0.13 -0.04 2.12 1.97 1innB1 VAL 143 HG13 -0.34 -0.01 -0.19 -0.04 0.97 0.39 1innB1 VAL 143 HG23 -0.37 0.06 0.07 -0.04 0.95 0.67 1innB1 LEU 144 H -0.12 0.49 -0.15 -0.55 8.37 8.04 1innB1 LEU 144 HA -0.12 -0.03 0.39 -0.75 4.35 3.83 1innB1 LEU 144 HB2 -0.08 0.09 0.12 -0.04 1.64 1.73 1innB1 LEU 144 HB3 -0.09 -0.06 0.00 -0.04 1.64 1.46 1innB1 LEU 144 HG -0.18 0.13 0.04 -0.04 1.64 1.60 1innB1 LEU 144 HD13 -0.10 -0.03 -0.19 -0.04 0.93 0.56 1innB1 LEU 144 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.67 1innB1 ASP 145 H -0.05 0.51 -0.20 -0.55 8.40 8.11 1innB1 ASP 145 HA -0.03 -0.03 0.41 -0.75 4.63 4.22 1innB1 ASP 145 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 1innB1 ASP 145 HB3 -0.02 -0.08 0.01 -0.04 2.70 2.57 1innB1 GLN 146 H -0.03 0.50 -0.16 -0.55 8.47 8.23 1innB1 GLN 146 HA -0.01 -0.05 0.50 -0.75 4.36 4.04 1innB1 GLN 146 HB2 -0.02 0.08 0.20 -0.04 2.15 2.37 1innB1 GLN 146 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1innB1 GLN 146 HG2 0.01 -0.09 0.05 -0.04 2.40 2.33 1innB1 GLN 146 HG3 0.00 -0.06 0.06 -0.04 2.39 2.35 1innB1 GLN 146 HE21 0.05 -0.09 -0.08 -0.04 6.97 6.81 1innB1 GLN 146 HE22 0.02 -0.07 -0.01 -0.04 7.69 7.60 1innB1 GLY 147 H -0.05 0.50 -0.16 -0.55 8.43 8.16 1innB1 GLY 147 HA2 -0.05 -0.09 0.37 -0.51 4.01 3.74 1innB1 GLY 147 HA3 -0.02 0.10 0.65 -0.51 4.01 4.23 1innB1 LEU 148 H -0.05 0.01 0.10 -0.55 8.37 7.88 1innB1 LEU 148 HA 0.02 0.30 0.50 -0.75 4.35 4.41 1innB1 LEU 148 HB2 -0.03 -0.05 0.00 -0.04 1.64 1.52 1innB1 LEU 148 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.54 1innB1 LEU 148 HG -0.15 0.02 -0.16 -0.04 1.64 1.31 1innB1 LEU 148 HD13 -0.23 -0.01 -0.18 -0.04 0.93 0.47 1innB1 LEU 148 HD23 0.03 0.02 -0.26 -0.04 0.89 0.64 1innB1 LYS 149 H 0.10 0.29 0.29 -0.55 8.42 8.54 1innB1 LYS 149 HA 0.04 0.05 0.56 -0.75 4.32 4.22 1innB1 LYS 149 HB2 0.03 -0.07 0.05 -0.04 1.87 1.85 1innB1 LYS 149 HB3 0.04 0.15 -0.18 -0.04 1.79 1.75 1innB1 LYS 149 HG2 0.12 0.17 0.08 -0.04 1.46 1.79 1innB1 LYS 149 HG3 0.07 -0.13 -0.40 -0.04 1.46 0.96 1innB1 LYS 149 HD2 0.06 -0.02 -0.07 -0.04 1.69 1.62 1innB1 LYS 149 HD3 0.03 -0.10 -0.08 -0.04 1.68 1.49 1innB1 LYS 149 HE2 0.04 -0.11 -0.09 -0.04 2.99 2.79 1innB1 LYS 149 HE3 0.05 0.05 -0.17 -0.04 2.99 2.88 1innB1 VAL 150 H 0.04 0.15 0.14 -0.55 8.24 8.02 1innB1 VAL 150 HA 0.08 0.23 0.87 -0.75 4.13 4.56 1innB1 VAL 150 HB 0.02 -0.03 0.16 -0.04 2.12 2.22 1innB1 VAL 150 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.80 1innB1 VAL 150 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.85 1innB1 GLN 151 H 0.00 0.54 0.30 -0.55 8.47 8.76 1innB1 GLN 151 HA -0.13 0.08 0.62 -0.75 4.36 4.18 1innB1 GLN 151 HB2 -0.61 0.08 -0.04 -0.04 2.15 1.54 1innB1 GLN 151 HB3 -0.71 -0.03 -0.02 -0.04 2.02 1.22 1innB1 GLN 151 HG2 -1.25 -0.09 -0.13 -0.04 2.40 0.89 1innB1 GLN 151 HG3 -0.41 0.19 -0.41 -0.04 2.39 1.72 1innB1 GLN 151 HE21 -0.11 0.03 0.01 -0.04 6.97 6.85 1innB1 GLN 151 HE22 -0.17 0.54 0.05 -0.04 7.69 8.07 1innB1 GLU 152 H -0.10 0.13 0.14 -0.55 8.60 8.23 1innB1 GLU 152 HA -0.06 0.06 0.53 -0.75 4.29 4.06 1innB1 GLU 152 HB2 -0.07 0.02 -0.11 -0.04 2.09 1.89 1innB1 GLU 152 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.94 1innB1 GLU 152 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.28 1innB1 GLU 152 HG3 -0.04 0.04 0.02 -0.04 2.34 2.32 1innB1 THR 153 H -0.09 0.11 0.12 -0.55 8.28 7.88 1innB1 THR 153 HA -0.06 0.14 0.62 -0.75 4.39 4.34 1innB1 THR 153 HB -0.19 -0.04 0.11 -0.04 4.32 4.16 1innB1 THR 153 HG23 0.03 -0.03 -0.38 -0.04 1.22 0.79 1innB1 ILE 154 H -0.05 0.22 0.08 -0.55 8.25 7.94 1innB1 ILE 154 HA -0.04 0.12 0.75 -0.75 4.18 4.25 1innB1 ILE 154 HB -0.03 -0.05 0.14 -0.04 1.89 1.92 1innB1 ILE 154 HG12 -0.06 0.09 -0.17 -0.04 1.49 1.31 1innB1 ILE 154 HG13 -0.03 0.07 -0.07 -0.04 1.21 1.13 1innB1 ILE 154 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1innB1 ILE 154 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.62 1innB1 LEU 155 H -0.03 0.15 0.08 -0.55 8.37 8.02 1innB1 LEU 155 HA 0.02 0.42 0.64 -0.75 4.35 4.67 1innB1 LEU 155 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 1innB1 LEU 155 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 1innB1 LEU 155 HG -0.07 0.04 -0.10 -0.04 1.64 1.47 1innB1 LEU 155 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 1innB1 LEU 155 HD23 0.03 0.02 -0.11 -0.04 0.89 0.78 1innB1 LEU 156 H 0.04 0.41 0.11 -0.55 8.37 8.38 1innB1 LEU 156 HA 0.03 0.11 0.26 -0.75 4.35 4.00 1innB1 LEU 156 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 1innB1 LEU 156 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 1innB1 LEU 156 HG 0.07 0.01 -0.31 -0.04 1.64 1.36 1innB1 LEU 156 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.88 1innB1 LEU 156 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88