============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 3 0.840 9.023 26.603 17.854 -99.200 -91.000 HIS 20 0.900 12.736 4.136 30.974 -99.200 -91.000 PHE 25 1.000 9.994 17.291 20.338 -99.200 -91.000 TYR 27 0.840 8.571 20.113 15.013 -99.200 -91.000 HIS 36 0.900 20.008 15.380 14.134 -99.200 -91.000 TYR 38 0.840 20.950 18.290 19.749 -99.200 -91.000 TRP 39 1.040 16.171 15.209 27.263 -99.200 -91.000 TRP6 39 1.020 14.759 16.547 28.618 -99.200 -91.000 PHE 40 1.000 22.199 21.113 25.154 -99.200 -91.000 TRP 53 1.040 25.581 17.910 18.226 -99.200 -91.000 TRP6 53 1.020 25.377 19.861 19.546 -99.200 -91.000 PHE 63 1.000 21.016 11.990 33.323 -99.200 -91.000 HIS 64 0.900 21.441 5.663 27.570 -99.200 -91.000 TYR 89 0.840 19.569 17.200 34.147 -99.200 -91.000 PHE 90 1.000 18.210 23.822 27.945 -99.200 -91.000 PHE 91 1.000 13.912 17.328 23.245 -99.200 -91.000 TRP 100 1.040 11.449 26.543 21.273 -99.200 -91.000 TRP6 100 1.020 10.872 28.759 20.667 -99.200 -91.000 TYR 102 0.840 10.488 22.628 22.890 -99.200 -91.000 TYR 104 0.840 10.530 30.572 29.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o7sA1 LYS 24 HA 0.04 -0.01 0.17 -0.75 4.32 3.76 1o7sA1 LYS 24 HB2 0.13 -0.01 0.14 -0.04 1.87 2.08 1o7sA1 LYS 24 HB3 0.02 -0.05 0.16 -0.04 1.79 1.87 1o7sA1 LYS 24 HG2 0.09 0.01 0.06 -0.04 1.46 1.58 1o7sA1 LYS 24 HG3 0.17 0.01 0.07 -0.04 1.46 1.67 1o7sA1 LYS 24 HD2 0.23 0.01 0.05 -0.04 1.69 1.94 1o7sA1 LYS 24 HD3 0.10 0.00 0.04 -0.04 1.68 1.78 1o7sA1 LYS 24 HE2 0.10 -0.01 0.03 -0.04 2.99 3.08 1o7sA1 LYS 24 HE3 0.18 0.00 0.04 -0.04 2.99 3.17 1o7sA1 ASP 25 H -0.15 0.12 0.06 -0.55 8.40 7.88 1o7sA1 ASP 25 HA -0.11 0.17 0.61 -0.75 4.63 4.55 1o7sA1 ASP 25 HB2 -0.32 -0.01 0.10 -0.04 2.71 2.44 1o7sA1 ASP 25 HB3 -0.20 -0.01 0.10 -0.04 2.70 2.55 1o7sA1 TYR 26 H -0.12 0.24 -0.71 -0.55 8.29 7.15 1o7sA1 TYR 26 HA -0.11 0.31 0.92 -0.75 4.56 4.93 1o7sA1 TYR 26 HB2 -1.20 0.03 0.04 -0.04 3.06 1.89 1o7sA1 TYR 26 HB3 -1.14 -0.01 -0.06 -0.04 2.98 1.73 1o7sA1 TYR 26 HD2 -0.69 0.03 -0.02 -0.04 7.15 6.43 1o7sA1 TYR 26 HE2 -0.10 -0.02 -0.06 -0.04 6.85 6.63 1o7sA1 SER 27 H 0.33 0.51 0.28 -0.55 8.46 9.04 1o7sA1 SER 27 HA 0.35 0.11 0.61 -0.75 4.49 4.81 1o7sA1 SER 27 HB2 0.13 -0.01 -0.00 -0.04 3.95 4.02 1o7sA1 SER 27 HB3 0.10 0.10 -0.31 -0.04 3.93 3.78 1o7sA1 LEU 28 H 0.22 0.31 0.18 -0.55 8.37 8.53 1o7sA1 LEU 28 HA -0.01 0.20 1.02 -0.75 4.35 4.81 1o7sA1 LEU 28 HB2 -0.42 -0.03 -0.10 -0.04 1.64 1.05 1o7sA1 LEU 28 HB3 0.15 -0.01 0.10 -0.04 1.64 1.84 1o7sA1 LEU 28 HG -0.07 0.12 -0.00 -0.04 1.64 1.64 1o7sA1 LEU 28 HD13 -0.29 -0.02 -0.05 -0.04 0.93 0.53 1o7sA1 LEU 28 HD23 0.14 0.02 -0.22 -0.04 0.89 0.79 1o7sA1 THR 29 H 0.04 0.70 0.31 -0.55 8.28 8.78 1o7sA1 THR 29 HA 0.08 0.19 1.06 -0.75 4.39 4.96 1o7sA1 THR 29 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 1o7sA1 THR 29 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 1o7sA1 MET 30 H 0.09 0.34 0.16 -0.55 8.47 8.52 1o7sA1 MET 30 HA 0.06 0.06 0.63 -0.75 4.52 4.52 1o7sA1 MET 30 HB2 0.12 -0.01 -0.12 -0.04 2.15 2.09 1o7sA1 MET 30 HB3 0.16 0.03 -0.18 -0.04 2.03 2.00 1o7sA1 MET 30 HG2 0.11 0.33 -0.15 -0.04 2.63 2.88 1o7sA1 MET 30 HG3 0.08 0.12 0.07 -0.04 2.56 2.78 1o7sA1 MET 30 HE3 0.37 0.03 -0.19 -0.04 2.10 2.28 1o7sA1 GLN 31 H 0.05 0.12 0.15 -0.55 8.47 8.25 1o7sA1 GLN 31 HA 0.05 0.02 0.51 -0.75 4.36 4.19 1o7sA1 GLN 31 HB2 0.03 -0.04 0.18 -0.04 2.15 2.28 1o7sA1 GLN 31 HB3 0.03 -0.00 0.18 -0.04 2.02 2.19 1o7sA1 GLN 31 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 1o7sA1 GLN 31 HG3 0.02 0.04 -0.23 -0.04 2.39 2.18 1o7sA1 GLN 31 HE21 -0.01 -0.07 0.11 -0.04 6.97 6.95 1o7sA1 GLN 31 HE22 -0.00 0.54 0.22 -0.04 7.69 8.41 1o7sA1 SER 32 H 0.06 0.06 0.24 -0.55 8.46 8.27 1o7sA1 SER 32 HA 0.11 0.39 0.67 -0.75 4.49 4.90 1o7sA1 SER 32 HB2 0.06 -0.07 0.09 -0.04 3.95 3.99 1o7sA1 SER 32 HB3 0.08 0.02 0.13 -0.04 3.93 4.13 1o7sA1 SER 33 H 0.05 0.09 0.02 -0.55 8.46 8.06 1o7sA1 SER 33 HA 0.06 0.00 1.03 -0.75 4.49 4.83 1o7sA1 SER 33 HB2 0.03 0.00 -0.02 -0.04 3.95 3.93 1o7sA1 SER 33 HB3 0.04 0.00 0.00 -0.04 3.93 3.93 1o7sA1 VAL 34 H 0.02 0.74 0.37 -0.55 8.24 8.82 1o7sA1 VAL 34 HA -0.01 0.10 0.65 -0.75 4.13 4.12 1o7sA1 VAL 34 HB -0.04 0.04 -0.14 -0.04 2.12 1.94 1o7sA1 VAL 34 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 1o7sA1 VAL 34 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.78 1o7sA1 THR 35 H -0.01 0.24 0.13 -0.55 8.28 8.09 1o7sA1 THR 35 HA 0.00 0.30 1.06 -0.75 4.39 5.00 1o7sA1 THR 35 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1o7sA1 THR 35 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.96 1o7sA1 VAL 36 H -0.01 0.65 0.27 -0.55 8.24 8.60 1o7sA1 VAL 36 HA -0.02 0.16 0.76 -0.75 4.13 4.27 1o7sA1 VAL 36 HB -0.04 0.02 -0.01 -0.04 2.12 2.05 1o7sA1 VAL 36 HG13 -0.06 -0.01 -0.33 -0.04 0.97 0.54 1o7sA1 VAL 36 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 1o7sA1 GLN 37 H -0.02 0.15 0.13 -0.55 8.47 8.18 1o7sA1 GLN 37 HA -0.00 0.05 0.74 -0.75 4.36 4.39 1o7sA1 GLN 37 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 1o7sA1 GLN 37 HB3 -0.00 0.11 0.07 -0.04 2.02 2.15 1o7sA1 GLN 37 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 1o7sA1 GLN 37 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 1o7sA1 GLN 37 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 1o7sA1 GLN 37 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1o7sA1 GLU 38 H 0.00 0.62 0.10 -0.55 8.60 8.78 1o7sA1 GLU 38 HA 0.01 0.06 0.25 -0.75 4.29 3.86 1o7sA1 GLU 38 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1o7sA1 GLU 38 HB3 0.01 -0.02 0.10 -0.04 1.99 2.03 1o7sA1 GLU 38 HG2 0.01 0.08 -0.06 -0.04 2.34 2.32 1o7sA1 GLU 38 HG3 0.02 -0.05 0.14 -0.04 2.34 2.41 1o7sA1 GLY 39 H 0.00 0.62 0.17 -0.55 8.43 8.67 1o7sA1 GLY 39 HA2 0.00 0.01 0.29 -0.51 4.01 3.79 1o7sA1 GLY 39 HA3 -0.00 0.11 0.54 -0.51 4.01 4.15 1o7sA1 MET 40 H -0.02 0.50 -0.19 -0.55 8.47 8.22 1o7sA1 MET 40 HA -0.03 0.11 0.60 -0.75 4.52 4.45 1o7sA1 MET 40 HB2 -0.03 0.01 0.03 -0.04 2.15 2.12 1o7sA1 MET 40 HB3 -0.05 0.10 0.14 -0.04 2.03 2.19 1o7sA1 MET 40 HG2 -0.03 0.01 0.06 -0.04 2.63 2.63 1o7sA1 MET 40 HG3 -0.02 0.10 -0.03 -0.04 2.56 2.56 1o7sA1 MET 40 HE3 -0.04 0.03 0.09 -0.04 2.10 2.14 1o7sA1 CYS 41 H -0.06 0.19 0.26 -0.55 8.50 8.35 1o7sA1 CYS 41 HA -0.07 0.31 0.95 -0.75 4.58 5.02 1o7sA1 CYS 41 HB2 -0.06 0.10 0.21 -0.04 2.97 3.18 1o7sA1 CYS 41 HB3 -0.04 -0.09 0.13 -0.04 2.97 2.93 1o7sA1 VAL 42 H -0.09 0.66 0.37 -0.55 8.24 8.63 1o7sA1 VAL 42 HA -0.12 0.07 0.52 -0.75 4.13 3.85 1o7sA1 VAL 42 HB -0.09 0.10 -0.20 -0.04 2.12 1.89 1o7sA1 VAL 42 HG13 -0.15 -0.01 -0.22 -0.04 0.97 0.55 1o7sA1 VAL 42 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.78 1o7sA1 HIS 43 H -0.03 0.25 0.17 -0.55 8.41 8.24 1o7sA1 HIS 43 HA -0.13 0.25 0.99 -0.75 4.63 4.98 1o7sA1 HIS 43 HB2 -0.06 -0.02 0.12 -0.04 3.26 3.26 1o7sA1 HIS 43 HB3 -0.06 0.01 -0.06 -0.04 3.20 3.05 1o7sA1 HIS 43 HD2 -0.04 0.00 -0.06 -0.04 6.97 6.83 1o7sA1 HIS 43 HE1 -0.04 0.03 -0.10 -0.04 7.75 7.59 1o7sA1 VAL 44 H -0.11 0.79 0.24 -0.55 8.24 8.61 1o7sA1 VAL 44 HA -0.04 0.12 0.93 -0.75 4.13 4.39 1o7sA1 VAL 44 HB -0.21 -0.04 0.14 -0.04 2.12 1.97 1o7sA1 VAL 44 HG13 -0.05 0.04 -0.13 -0.04 0.97 0.79 1o7sA1 VAL 44 HG23 -0.15 -0.00 -0.19 -0.04 0.95 0.57 1o7sA1 ARG 45 H -0.00 0.15 0.11 -0.55 8.46 8.17 1o7sA1 ARG 45 HA 0.00 -0.02 0.47 -0.75 4.34 4.04 1o7sA1 CYS 46 H 0.02 0.15 0.23 -0.55 8.50 8.36 1o7sA1 CYS 46 HA 0.06 0.35 0.76 -0.75 4.58 4.99 1o7sA1 CYS 46 HB2 0.15 0.14 -0.44 -0.04 2.97 2.77 1o7sA1 CYS 46 HB3 0.10 -0.22 -0.55 -0.04 2.97 2.26 1o7sA1 SER 47 H 0.03 0.52 0.34 -0.55 8.46 8.81 1o7sA1 SER 47 HA 0.04 0.20 0.88 -0.75 4.49 4.85 1o7sA1 SER 47 HB2 -0.06 0.19 0.23 -0.04 3.95 4.26 1o7sA1 SER 47 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.80 1o7sA1 PHE 48 H -0.24 0.60 0.30 -0.55 8.34 8.46 1o7sA1 PHE 48 HA -0.11 0.13 0.90 -0.75 4.62 4.78 1o7sA1 PHE 48 HB2 -0.39 0.13 0.16 -0.04 3.15 3.01 1o7sA1 PHE 48 HB3 -0.39 -0.07 -0.13 -0.04 3.06 2.42 1o7sA1 PHE 48 HD2 0.06 -0.03 -0.37 -0.04 7.28 6.90 1o7sA1 PHE 48 HE2 0.08 0.01 -0.40 -0.04 7.38 7.03 1o7sA1 PHE 48 HZ 0.19 0.05 -0.07 -0.04 7.32 7.44 1o7sA1 SER 49 H 0.21 0.64 0.40 -0.55 8.46 9.16 1o7sA1 SER 49 HA -0.20 0.11 0.68 -0.75 4.49 4.33 1o7sA1 SER 49 HB2 -0.19 0.03 0.07 -0.04 3.95 3.82 1o7sA1 SER 49 HB3 -0.13 0.03 -0.10 -0.04 3.93 3.69 1o7sA1 TYR 50 H -0.57 0.32 0.21 -0.55 8.29 7.70 1o7sA1 TYR 50 HA -0.57 0.20 0.62 -0.75 4.56 4.05 1o7sA1 TYR 50 HB2 -0.19 0.06 -0.07 -0.04 3.06 2.82 1o7sA1 TYR 50 HB3 0.22 0.01 -0.21 -0.04 2.98 2.96 1o7sA1 TYR 50 HD2 0.09 0.06 -0.39 -0.04 7.15 6.86 1o7sA1 TYR 50 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.71 1o7sA1 PRO 51 HA -0.22 0.02 0.44 -0.51 4.44 4.17 1o7sA1 PRO 51 HB2 -0.09 0.03 0.15 -0.04 2.28 2.33 1o7sA1 PRO 51 HB3 -0.14 0.02 0.10 -0.04 2.02 1.96 1o7sA1 PRO 51 HG2 -0.39 0.03 0.06 -0.04 2.03 1.69 1o7sA1 PRO 51 HG3 -0.46 -0.07 0.06 -0.04 2.03 1.52 1o7sA1 PRO 51 HD2 -0.74 0.11 0.08 -0.04 3.68 3.09 1o7sA1 PRO 51 HD3 -1.72 0.14 -0.03 -0.04 3.65 2.00 1o7sA1 VAL 52 H -0.21 0.10 0.21 -0.55 8.24 7.79 1o7sA1 VAL 52 HA 0.04 0.29 0.84 -0.75 4.13 4.54 1o7sA1 VAL 52 HB -0.39 0.06 -0.02 -0.04 2.12 1.73 1o7sA1 VAL 52 HG13 -0.19 -0.00 0.10 -0.04 0.97 0.83 1o7sA1 VAL 52 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 1o7sA1 THR 56 HA 0.01 -0.13 0.24 -0.75 4.39 3.75 1o7sA1 THR 56 HB 0.01 0.01 0.13 -0.04 4.32 4.44 1o7sA1 THR 56 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.10 1o7sA1 ASP 57 H 0.03 0.15 -0.13 -0.55 8.40 7.90 1o7sA1 ASP 57 HA 0.03 0.02 0.44 -0.75 4.63 4.37 1o7sA1 SER 58 H 0.02 0.07 0.03 -0.55 8.46 8.03 1o7sA1 SER 58 HA 0.03 0.09 0.41 -0.75 4.49 4.27 1o7sA1 SER 58 HB2 0.01 0.04 0.16 -0.04 3.95 4.12 1o7sA1 SER 58 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 1o7sA1 ASP 59 H 0.01 -0.01 0.07 -0.55 8.40 7.93 1o7sA1 ASP 59 HA 0.00 -0.02 0.38 -0.75 4.63 4.25 1o7sA1 ASP 59 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1o7sA1 ASP 59 HB3 0.02 -0.08 -0.01 -0.04 2.70 2.59 1o7sA1 PRO 60 HA -0.08 -0.02 0.44 -0.51 4.44 4.27 1o7sA1 PRO 60 HB2 -0.37 0.08 -0.06 -0.04 2.28 1.90 1o7sA1 PRO 60 HB3 -0.08 -0.01 0.12 -0.04 2.02 2.01 1o7sA1 PRO 60 HG2 -0.15 0.04 0.06 -0.04 2.03 1.94 1o7sA1 PRO 60 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 1o7sA1 PRO 60 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1o7sA1 PRO 60 HD3 -0.01 0.09 0.21 -0.04 3.65 3.89 1o7sA1 VAL 61 H -0.08 0.06 0.19 -0.55 8.24 7.86 1o7sA1 VAL 61 HA -0.09 0.29 0.92 -0.75 4.13 4.51 1o7sA1 VAL 61 HB 0.06 -0.20 -0.15 -0.04 2.12 1.79 1o7sA1 VAL 61 HG13 0.13 0.02 -0.19 -0.04 0.97 0.89 1o7sA1 VAL 61 HG23 0.06 0.03 0.00 -0.04 0.95 1.01 1o7sA1 HIS 62 H -0.05 0.88 0.40 -0.55 8.41 9.09 1o7sA1 HIS 62 HA -0.17 0.13 1.01 -0.75 4.63 4.84 1o7sA1 HIS 62 HB2 -0.08 0.04 0.10 -0.04 3.26 3.28 1o7sA1 HIS 62 HB3 -0.58 -0.02 -0.04 -0.04 3.20 2.52 1o7sA1 HIS 62 HD2 -0.10 0.04 -0.12 -0.04 6.97 6.74 1o7sA1 HIS 62 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.71 1o7sA1 GLY 63 H -0.28 0.08 0.24 -0.55 8.43 7.93 1o7sA1 GLY 63 HA2 -0.58 0.40 1.13 -0.51 4.01 4.45 1o7sA1 GLY 63 HA3 -0.08 0.01 0.32 -0.51 4.01 3.75 1o7sA1 TYR 64 H -0.98 0.51 0.37 -0.55 8.29 7.64 1o7sA1 TYR 64 HA -0.34 0.23 1.04 -0.75 4.56 4.75 1o7sA1 TYR 64 HB2 -0.41 -0.07 0.02 -0.04 3.06 2.56 1o7sA1 TYR 64 HB3 -0.85 0.07 0.02 -0.04 2.98 2.17 1o7sA1 TYR 64 HD2 -0.61 0.06 -0.17 -0.04 7.15 6.39 1o7sA1 TYR 64 HE2 -1.15 0.01 -0.17 -0.04 6.85 5.51 1o7sA1 TRP 65 H 0.01 0.65 0.33 -0.55 7.97 8.41 1o7sA1 TRP 65 HA -0.03 0.28 1.07 -0.75 4.62 5.19 1o7sA1 TRP 65 HB2 -0.01 -0.07 0.07 -0.04 3.23 3.17 1o7sA1 TRP 65 HB3 0.06 0.02 -0.09 -0.04 3.23 3.18 1o7sA1 TRP 65 HD1 0.09 -0.07 -0.23 -0.04 7.22 6.97 1o7sA1 TRP 65 HE1 -0.07 0.38 -0.12 -0.04 10.20 10.35 1o7sA1 TRP 65 HE3 0.17 0.06 -0.26 -0.04 7.59 7.52 1o7sA1 TRP 65 HZ2 -0.14 0.05 -0.13 -0.04 7.44 7.18 1o7sA1 TRP 65 HZ3 0.22 0.09 -0.38 -0.04 7.13 7.02 1o7sA1 TRP 65 HH2 0.06 0.06 -0.12 -0.04 7.19 7.15 1o7sA1 PHE 66 H -0.05 0.75 0.32 -0.55 8.34 8.80 1o7sA1 PHE 66 HA -0.02 0.04 0.98 -0.75 4.62 4.86 1o7sA1 PHE 66 HB2 -1.39 -0.05 -0.07 -0.04 3.15 1.60 1o7sA1 PHE 66 HB3 -0.26 0.20 -0.17 -0.04 3.06 2.80 1o7sA1 PHE 66 HD2 -0.33 0.07 -0.27 -0.04 7.28 6.71 1o7sA1 PHE 66 HE2 -0.17 0.13 -0.15 -0.04 7.38 7.16 1o7sA1 PHE 66 HZ -0.43 -0.02 -0.08 -0.04 7.32 6.76 1o7sA1 ARG 67 H 0.11 0.19 0.04 -0.55 8.46 8.25 1o7sA1 ARG 67 HA -0.43 0.17 0.81 -0.75 4.34 4.13 1o7sA1 ARG 67 HB2 -0.19 -0.05 0.06 -0.04 1.90 1.67 1o7sA1 ARG 67 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.79 1o7sA1 ARG 67 HG2 -0.16 0.21 -0.11 -0.04 1.67 1.57 1o7sA1 ARG 67 HG3 -0.52 0.03 0.07 -0.04 1.67 1.21 1o7sA1 ARG 67 HD2 -0.07 -0.08 0.03 -0.04 3.22 3.07 1o7sA1 ARG 67 HD3 -0.09 0.01 0.02 -0.04 3.22 3.12 1o7sA1 ALA 68 H -0.04 0.70 0.19 -0.55 8.40 8.71 1o7sA1 ALA 68 HA 0.29 0.14 0.35 -0.75 4.34 4.38 1o7sA1 ALA 68 HB3 0.15 -0.02 -0.04 -0.04 1.41 1.46 1o7sA1 LYS 75 HA 0.07 -0.05 0.13 -0.75 4.32 3.71 1o7sA1 LYS 75 HB2 0.05 0.00 0.12 -0.04 1.87 2.00 1o7sA1 LYS 75 HB3 0.09 -0.01 0.20 -0.04 1.79 2.03 1o7sA1 LYS 75 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 1o7sA1 LYS 75 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 1o7sA1 LYS 75 HD2 0.05 -0.11 0.10 -0.04 1.69 1.69 1o7sA1 LYS 75 HD3 0.06 0.15 -0.07 -0.04 1.68 1.77 1o7sA1 LYS 75 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1o7sA1 LYS 75 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1o7sA1 ALA 76 H 0.11 -0.01 0.09 -0.55 8.40 8.04 1o7sA1 ALA 76 HA 0.29 0.14 0.64 -0.75 4.34 4.66 1o7sA1 ALA 76 HB3 0.09 0.02 -0.08 -0.04 1.41 1.40 1o7sA1 PRO 77 HA -0.63 0.05 0.53 -0.51 4.44 3.88 1o7sA1 PRO 77 HB2 -0.37 0.04 0.05 -0.04 2.28 1.96 1o7sA1 PRO 77 HB3 -1.25 -0.01 0.03 -0.04 2.02 0.74 1o7sA1 PRO 77 HG2 0.06 0.00 -0.10 -0.04 2.03 1.95 1o7sA1 PRO 77 HG3 0.05 -0.00 -0.03 -0.04 2.03 2.00 1o7sA1 PRO 77 HD2 0.35 0.28 0.26 -0.04 3.68 4.53 1o7sA1 PRO 77 HD3 0.51 0.15 0.18 -0.04 3.65 4.45 1o7sA1 VAL 78 H -0.11 0.43 0.34 -0.55 8.24 8.35 1o7sA1 VAL 78 HA -0.08 -0.01 0.75 -0.75 4.13 4.03 1o7sA1 VAL 78 HB -0.36 -0.03 0.03 -0.04 2.12 1.72 1o7sA1 VAL 78 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.90 1o7sA1 VAL 78 HG23 0.15 0.03 -0.23 -0.04 0.95 0.86 1o7sA1 ALA 79 H -0.02 0.34 0.08 -0.55 8.40 8.25 1o7sA1 ALA 79 HA 0.02 0.18 0.53 -0.75 4.34 4.32 1o7sA1 ALA 79 HB3 0.13 -0.03 -0.27 -0.04 1.41 1.21 1o7sA1 THR 80 H 0.03 0.35 0.20 -0.55 8.28 8.30 1o7sA1 THR 80 HA -0.16 0.19 0.66 -0.75 4.39 4.33 1o7sA1 THR 80 HB -0.13 0.08 -0.06 -0.04 4.32 4.17 1o7sA1 THR 80 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 1o7sA1 ASN 81 H -0.22 0.30 0.28 -0.55 8.53 8.35 1o7sA1 ASN 81 HA 0.00 0.24 1.01 -0.75 4.76 5.26 1o7sA1 ASN 81 HB2 0.03 0.01 0.26 -0.04 2.88 3.15 1o7sA1 ASN 81 HB3 0.02 0.07 0.17 -0.04 2.79 3.00 1o7sA1 ASN 81 HD21 0.03 0.30 0.22 -0.04 7.03 7.54 1o7sA1 ASN 81 HD22 0.04 -0.03 0.14 -0.04 7.74 7.86 1o7sA1 ASN 82 H -0.23 0.10 -0.14 -0.55 8.53 7.71 1o7sA1 ASN 82 HA -0.13 0.21 0.81 -0.75 4.76 4.90 1o7sA1 ASN 82 HB2 -0.70 -0.00 0.06 -0.04 2.88 2.19 1o7sA1 ASN 82 HB3 -0.29 0.02 0.15 -0.04 2.79 2.64 1o7sA1 ASN 82 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 1o7sA1 ASN 82 HD22 -0.28 0.03 -0.05 -0.04 7.74 7.39 1o7sA1 PRO 83 HA 0.07 0.15 0.35 -0.51 4.44 4.51 1o7sA1 PRO 83 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 1o7sA1 PRO 83 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 1o7sA1 PRO 83 HG2 0.06 0.00 0.03 -0.04 2.03 2.08 1o7sA1 PRO 83 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 1o7sA1 PRO 83 HD2 0.04 0.04 0.27 -0.04 3.68 3.99 1o7sA1 PRO 83 HD3 0.05 0.34 0.19 -0.04 3.65 4.19 1o7sA1 ALA 84 H 0.13 0.02 -0.56 -0.55 8.40 7.45 1o7sA1 ALA 84 HA 0.07 0.16 0.56 -0.75 4.34 4.38 1o7sA1 ALA 84 HB3 0.12 -0.01 0.01 -0.04 1.41 1.49 1o7sA1 TRP 85 H 0.36 0.43 -0.26 -0.55 7.97 7.95 1o7sA1 TRP 85 HA 0.01 0.14 1.01 -0.75 4.62 5.03 1o7sA1 TRP 85 HB2 0.08 0.05 0.08 -0.04 3.23 3.40 1o7sA1 TRP 85 HB3 0.05 0.13 -0.08 -0.04 3.23 3.29 1o7sA1 TRP 85 HD1 0.02 -0.17 -0.27 -0.04 7.22 6.75 1o7sA1 TRP 85 HE1 0.04 -0.02 -0.09 -0.04 10.20 10.08 1o7sA1 TRP 85 HE3 0.02 0.10 0.03 -0.04 7.59 7.69 1o7sA1 TRP 85 HZ2 -0.14 -0.02 -0.06 -0.04 7.44 7.18 1o7sA1 TRP 85 HZ3 0.07 0.10 0.01 -0.04 7.13 7.27 1o7sA1 TRP 85 HH2 -0.16 -0.00 -0.05 -0.04 7.19 6.94 1o7sA1 ALA 86 H 0.06 0.09 0.11 -0.55 8.40 8.12 1o7sA1 ALA 86 HA 0.09 0.09 0.58 -0.75 4.34 4.34 1o7sA1 ALA 86 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1o7sA1 VAL 87 H 0.06 0.08 0.12 -0.55 8.24 7.95 1o7sA1 VAL 87 HA 0.07 0.33 0.82 -0.75 4.13 4.60 1o7sA1 VAL 87 HB -0.01 0.11 -0.02 -0.04 2.12 2.17 1o7sA1 VAL 87 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 1o7sA1 VAL 87 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.87 1o7sA1 GLN 88 H -0.01 0.60 0.09 -0.55 8.47 8.61 1o7sA1 GLN 88 HA 0.01 0.01 0.51 -0.75 4.36 4.13 1o7sA1 GLN 88 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.11 1o7sA1 GLN 88 HB3 -0.04 -0.15 0.04 -0.04 2.02 1.82 1o7sA1 GLN 88 HG2 0.02 0.21 -0.23 -0.04 2.40 2.36 1o7sA1 GLN 88 HG3 -0.00 -0.03 -0.06 -0.04 2.39 2.25 1o7sA1 GLN 88 HE21 0.01 0.01 0.08 -0.04 6.97 7.02 1o7sA1 GLN 88 HE22 -0.01 -0.15 0.10 -0.04 7.69 7.58 1o7sA1 GLU 89 H -0.01 0.14 0.20 -0.55 8.60 8.38 1o7sA1 GLU 89 HA -0.01 0.15 0.48 -0.75 4.29 4.16 1o7sA1 GLU 89 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1o7sA1 GLU 89 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 1o7sA1 GLU 89 HG2 0.00 -0.00 0.12 -0.04 2.34 2.42 1o7sA1 GLU 89 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 1o7sA1 GLU 90 H -0.03 0.05 -0.12 -0.55 8.60 7.95 1o7sA1 GLU 90 HA -0.02 0.12 0.41 -0.75 4.29 4.05 1o7sA1 GLU 90 HB2 -0.07 0.00 0.01 -0.04 2.09 1.99 1o7sA1 GLU 90 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 1o7sA1 GLU 90 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1o7sA1 GLU 90 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 1o7sA1 THR 91 H -0.11 0.12 -0.34 -0.55 8.28 7.40 1o7sA1 THR 91 HA -0.10 0.22 0.76 -0.75 4.39 4.51 1o7sA1 THR 91 HB -0.68 -0.06 0.12 -0.04 4.32 3.66 1o7sA1 THR 91 HG23 -0.67 -0.01 -0.14 -0.04 1.22 0.35 1o7sA1 ARG 92 H -0.04 0.17 -0.36 -0.55 8.46 7.67 1o7sA1 ARG 92 HA -0.03 0.02 0.42 -0.75 4.34 3.99 1o7sA1 ARG 92 HB2 -0.01 0.09 0.16 -0.04 1.90 2.10 1o7sA1 ARG 92 HB3 -0.00 0.05 0.08 -0.04 1.80 1.88 1o7sA1 ARG 92 HG2 0.02 -0.01 -0.14 -0.04 1.67 1.50 1o7sA1 ARG 92 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1o7sA1 ARG 92 HD2 0.01 0.02 -0.04 -0.04 3.22 3.18 1o7sA1 ARG 92 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 1o7sA1 ASP 93 H -0.03 0.14 0.22 -0.55 8.40 8.18 1o7sA1 ASP 93 HA 0.11 -0.00 0.34 -0.75 4.63 4.32 1o7sA1 ASP 93 HB2 0.04 0.24 0.10 -0.04 2.71 3.06 1o7sA1 ASP 93 HB3 0.09 -0.05 0.17 -0.04 2.70 2.87 1o7sA1 ARG 94 H -0.04 0.43 -0.34 -0.55 8.46 7.96 1o7sA1 ARG 94 HA 0.06 0.15 0.98 -0.75 4.34 4.77 1o7sA1 ARG 94 HB2 0.16 0.02 -0.01 -0.04 1.90 2.03 1o7sA1 ARG 94 HB3 0.09 0.11 0.08 -0.04 1.80 2.03 1o7sA1 ARG 94 HG2 0.05 -0.06 -0.14 -0.04 1.67 1.48 1o7sA1 ARG 94 HG3 0.05 0.09 -0.32 -0.04 1.67 1.45 1o7sA1 ARG 94 HD2 0.06 0.18 0.01 -0.04 3.22 3.42 1o7sA1 ARG 94 HD3 0.04 -0.09 -0.04 -0.04 3.22 3.09 1o7sA1 PHE 95 H 0.05 0.43 0.24 -0.55 8.34 8.51 1o7sA1 PHE 95 HA -0.21 0.28 1.04 -0.75 4.62 4.98 1o7sA1 PHE 95 HB2 -0.17 0.12 0.12 -0.04 3.15 3.18 1o7sA1 PHE 95 HB3 -0.20 -0.07 -0.17 -0.04 3.06 2.58 1o7sA1 PHE 95 HD2 -0.24 -0.04 -0.17 -0.04 7.28 6.79 1o7sA1 PHE 95 HE2 -0.57 -0.01 -0.11 -0.04 7.38 6.65 1o7sA1 PHE 95 HZ -0.20 0.05 -0.09 -0.04 7.32 7.04 1o7sA1 HIS 96 H -0.11 0.57 0.29 -0.55 8.41 8.62 1o7sA1 HIS 96 HA 0.03 0.16 0.83 -0.75 4.63 4.90 1o7sA1 HIS 96 HB2 -0.06 -0.08 -0.09 -0.04 3.26 2.99 1o7sA1 HIS 96 HB3 -0.02 0.07 -0.19 -0.04 3.20 3.01 1o7sA1 HIS 96 HD2 0.02 -0.00 0.00 -0.04 6.97 6.95 1o7sA1 HIS 96 HE1 0.02 0.23 -0.32 -0.04 7.75 7.64 1o7sA1 LEU 97 H 0.14 0.19 0.01 -0.55 8.37 8.16 1o7sA1 LEU 97 HA 0.17 0.12 0.58 -0.75 4.35 4.47 1o7sA1 LEU 97 HB2 0.29 -0.06 -0.17 -0.04 1.64 1.66 1o7sA1 LEU 97 HB3 0.12 -0.01 -0.02 -0.04 1.64 1.70 1o7sA1 LEU 97 HG 0.13 0.26 -0.15 -0.04 1.64 1.83 1o7sA1 LEU 97 HD13 0.32 0.02 -0.21 -0.04 0.93 1.02 1o7sA1 LEU 97 HD23 0.12 -0.05 -0.12 -0.04 0.89 0.80 1o7sA1 LEU 98 H -0.02 0.35 0.20 -0.55 8.37 8.36 1o7sA1 LEU 98 HA -0.03 0.08 0.39 -0.75 4.35 4.04 1o7sA1 LEU 98 HB2 -0.19 -0.05 -0.08 -0.04 1.64 1.27 1o7sA1 LEU 98 HB3 -0.18 0.01 -0.15 -0.04 1.64 1.29 1o7sA1 LEU 98 HG -0.13 -0.01 -0.35 -0.04 1.64 1.11 1o7sA1 LEU 98 HD13 -0.11 0.00 -0.04 -0.04 0.93 0.74 1o7sA1 LEU 98 HD23 -0.60 -0.02 -0.14 -0.04 0.89 0.09 1o7sA1 GLY 99 H 0.02 0.43 -0.08 -0.55 8.43 8.26 1o7sA1 GLY 99 HA2 0.00 0.04 0.41 -0.51 4.01 3.96 1o7sA1 GLY 99 HA3 0.03 -0.19 0.02 -0.51 4.01 3.36 1o7sA1 ASP 100 H 0.03 0.08 0.10 -0.55 8.40 8.07 1o7sA1 ASP 100 HA 0.06 0.27 0.78 -0.75 4.63 4.98 1o7sA1 ASP 100 HB2 0.02 0.11 0.08 -0.04 2.71 2.88 1o7sA1 ASP 100 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 1o7sA1 PRO 101 HA 0.48 0.05 0.28 -0.51 4.44 4.74 1o7sA1 PRO 101 HB2 0.16 0.13 -0.22 -0.04 2.28 2.31 1o7sA1 PRO 101 HB3 0.37 0.03 -0.15 -0.04 2.02 2.23 1o7sA1 PRO 101 HG2 0.07 -0.10 0.07 -0.04 2.03 2.04 1o7sA1 PRO 101 HG3 0.21 0.09 0.01 -0.04 2.03 2.30 1o7sA1 PRO 101 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 1o7sA1 PRO 101 HD3 0.10 0.46 0.33 -0.04 3.65 4.50 1o7sA1 GLN 102 H 0.08 0.11 -0.38 -0.55 8.47 7.73 1o7sA1 GLN 102 HA 0.07 0.10 0.42 -0.75 4.36 4.20 1o7sA1 GLN 102 HB2 0.03 0.01 0.12 -0.04 2.15 2.26 1o7sA1 GLN 102 HB3 0.03 0.01 -0.02 -0.04 2.02 1.99 1o7sA1 GLN 102 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 1o7sA1 GLN 102 HG3 0.02 0.04 0.08 -0.04 2.39 2.50 1o7sA1 GLN 102 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.79 1o7sA1 GLN 102 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1o7sA1 THR 103 H 0.04 0.48 -0.35 -0.55 8.28 7.91 1o7sA1 THR 103 HA -0.03 0.21 0.85 -0.75 4.39 4.67 1o7sA1 THR 103 HB -0.03 0.00 0.18 -0.04 4.32 4.43 1o7sA1 THR 103 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1o7sA1 LYS 104 H -0.04 0.53 -0.38 -0.55 8.42 7.97 1o7sA1 LYS 104 HA -1.04 0.05 0.26 -0.75 4.32 2.83 1o7sA1 LYS 104 HB2 -0.26 0.13 0.04 -0.04 1.87 1.74 1o7sA1 LYS 104 HB3 -0.59 0.31 0.34 -0.04 1.79 1.81 1o7sA1 LYS 104 HG2 -0.26 0.02 -0.02 -0.04 1.46 1.16 1o7sA1 LYS 104 HG3 -0.17 -0.03 -0.27 -0.04 1.46 0.94 1o7sA1 LYS 104 HD2 -0.24 -0.03 0.02 -0.04 1.69 1.40 1o7sA1 LYS 104 HD3 -0.35 0.06 0.18 -0.04 1.68 1.53 1o7sA1 LYS 104 HE2 -0.56 0.01 0.01 -0.04 2.99 2.41 1o7sA1 LYS 104 HE3 -0.24 0.01 0.00 -0.04 2.99 2.72 1o7sA1 ASN 105 H 0.09 0.30 -0.32 -0.55 8.53 8.06 1o7sA1 ASN 105 HA 0.04 0.24 0.94 -0.75 4.76 5.22 1o7sA1 ASN 105 HB2 0.01 0.14 -0.07 -0.04 2.88 2.92 1o7sA1 ASN 105 HB3 0.05 -0.22 -0.02 -0.04 2.79 2.55 1o7sA1 ASN 105 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 1o7sA1 ASN 105 HD22 -0.01 0.07 0.03 -0.04 7.74 7.78 1o7sA1 CYS 106 H 0.03 0.50 -0.10 -0.55 8.50 8.38 1o7sA1 CYS 106 HA -0.19 0.22 0.62 -0.75 4.58 4.47 1o7sA1 CYS 106 HB2 -0.99 -0.00 -0.03 -0.04 2.97 1.91 1o7sA1 CYS 106 HB3 -2.10 0.02 -0.23 -0.04 2.97 0.63 1o7sA1 THR 107 H 0.03 0.06 -0.08 -0.55 8.28 7.74 1o7sA1 THR 107 HA 0.03 0.22 0.38 -0.75 4.39 4.27 1o7sA1 THR 107 HB -0.03 -0.08 0.03 -0.04 4.32 4.19 1o7sA1 THR 107 HG23 -0.09 0.03 -0.36 -0.04 1.22 0.76 1o7sA1 LEU 108 H -0.14 0.46 0.30 -0.55 8.37 8.44 1o7sA1 LEU 108 HA -0.21 0.19 1.00 -0.75 4.35 4.58 1o7sA1 LEU 108 HB2 -1.13 0.09 -0.00 -0.04 1.64 0.56 1o7sA1 LEU 108 HB3 -0.60 -0.03 0.12 -0.04 1.64 1.08 1o7sA1 LEU 108 HG -0.63 -0.02 -0.35 -0.04 1.64 0.60 1o7sA1 LEU 108 HD13 -0.64 0.04 -0.11 -0.04 0.93 0.17 1o7sA1 LEU 108 HD23 -1.10 -0.00 -0.16 -0.04 0.89 -0.41 1o7sA1 SER 109 H -0.20 0.70 0.42 -0.55 8.46 8.83 1o7sA1 SER 109 HA -0.11 0.00 1.20 -0.75 4.49 4.83 1o7sA1 SER 109 HB2 0.06 0.00 0.03 -0.04 3.95 4.00 1o7sA1 SER 109 HB3 -0.45 0.00 -0.02 -0.04 3.93 3.42 1o7sA1 ILE 110 H -0.14 0.67 0.36 -0.55 8.25 8.59 1o7sA1 ILE 110 HA -0.49 0.35 1.00 -0.75 4.18 4.27 1o7sA1 ILE 110 HB -0.37 -0.08 0.04 -0.04 1.89 1.44 1o7sA1 ILE 110 HG12 -2.45 0.05 -0.10 -0.04 1.49 -1.05 1o7sA1 ILE 110 HG13 -0.92 -0.09 -0.56 -0.04 1.21 -0.39 1o7sA1 ILE 110 HG23 -0.36 0.01 -0.23 -0.04 0.93 0.31 1o7sA1 ILE 110 HD13 -0.60 -0.01 -0.19 -0.04 0.88 0.04 1o7sA1 ARG 111 H -0.07 0.61 0.24 -0.55 8.46 8.69 1o7sA1 ARG 111 HA -0.04 0.08 0.90 -0.75 4.34 4.53 1o7sA1 ARG 111 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1o7sA1 ARG 111 HB3 0.02 0.00 0.01 -0.04 1.80 1.79 1o7sA1 ARG 111 HG2 0.09 0.09 0.04 -0.04 1.67 1.85 1o7sA1 ARG 111 HG3 0.05 0.00 0.02 -0.04 1.67 1.70 1o7sA1 ARG 111 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 1o7sA1 ARG 111 HD3 0.06 -0.07 -0.03 -0.04 3.22 3.13 1o7sA1 ASP 112 H -0.01 0.14 -0.06 -0.55 8.40 7.92 1o7sA1 ASP 112 HA -0.00 0.10 0.25 -0.75 4.63 4.22 1o7sA1 ASP 112 HB2 0.01 0.00 -0.03 -0.04 2.71 2.65 1o7sA1 ASP 112 HB3 0.03 0.00 -0.07 -0.04 2.70 2.62 1o7sA1 ALA 113 H -0.02 0.54 -0.25 -0.55 8.40 8.13 1o7sA1 ALA 113 HA 0.03 0.07 0.16 -0.75 4.34 3.85 1o7sA1 ALA 113 HB3 -0.02 -0.00 -0.14 -0.04 1.41 1.21 1o7sA1 ARG 114 H 0.08 0.18 0.14 -0.55 8.46 8.31 1o7sA1 ARG 114 HA 0.03 0.18 0.94 -0.75 4.34 4.73 1o7sA1 ARG 114 HB2 0.06 -0.01 0.05 -0.04 1.90 1.95 1o7sA1 ARG 114 HB3 0.03 -0.10 0.08 -0.04 1.80 1.77 1o7sA1 ARG 114 HG2 0.03 0.01 -0.03 -0.04 1.67 1.63 1o7sA1 ARG 114 HG3 0.05 0.24 -0.07 -0.04 1.67 1.85 1o7sA1 ARG 114 HD2 0.04 0.07 0.02 -0.04 3.22 3.30 1o7sA1 ARG 114 HD3 0.02 -0.09 0.02 -0.04 3.22 3.13 1o7sA1 MET 115 H 0.03 0.20 0.15 -0.55 8.47 8.30 1o7sA1 MET 115 HA 0.04 0.08 0.34 -0.75 4.52 4.22 1o7sA1 MET 115 HB2 0.02 -0.02 0.12 -0.04 2.15 2.24 1o7sA1 MET 115 HB3 0.02 0.06 0.05 -0.04 2.03 2.13 1o7sA1 MET 115 HG2 0.02 -0.04 0.12 -0.04 2.63 2.69 1o7sA1 MET 115 HG3 0.02 0.03 0.06 -0.04 2.56 2.63 1o7sA1 MET 115 HE3 0.02 0.01 0.09 -0.04 2.10 2.18 1o7sA1 SER 116 H 0.03 0.05 -0.23 -0.55 8.46 7.76 1o7sA1 SER 116 HA 0.03 0.12 0.43 -0.75 4.49 4.32 1o7sA1 SER 116 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 1o7sA1 SER 116 HB3 0.02 -0.02 0.08 -0.04 3.93 3.96 1o7sA1 ASP 117 H 0.08 0.48 -0.49 -0.55 8.40 7.93 1o7sA1 ASP 117 HA 0.14 0.07 0.40 -0.75 4.63 4.48 1o7sA1 ASP 117 HB2 0.16 0.07 -0.06 -0.04 2.71 2.84 1o7sA1 ASP 117 HB3 0.39 -0.03 -0.05 -0.04 2.70 2.96 1o7sA1 ALA 118 H 0.09 0.34 -0.25 -0.55 8.40 8.03 1o7sA1 ALA 118 HA 0.15 0.06 0.31 -0.75 4.34 4.10 1o7sA1 ALA 118 HB3 0.06 -0.04 0.17 -0.04 1.41 1.56 1o7sA1 GLY 119 H 0.17 0.42 0.44 -0.55 8.43 8.91 1o7sA1 GLY 119 HA2 0.04 -0.04 0.34 -0.51 4.01 3.84 1o7sA1 GLY 119 HA3 -0.02 0.20 0.71 -0.51 4.01 4.39 1o7sA1 ARG 120 H -0.07 0.20 0.24 -0.55 8.46 8.28 1o7sA1 ARG 120 HA 0.18 0.37 1.11 -0.75 4.34 5.25 1o7sA1 ARG 120 HB2 0.03 -0.01 0.14 -0.04 1.90 2.03 1o7sA1 ARG 120 HB3 0.12 0.01 0.01 -0.04 1.80 1.90 1o7sA1 ARG 120 HG2 0.10 0.01 -0.09 -0.04 1.67 1.65 1o7sA1 ARG 120 HG3 0.06 -0.07 -0.10 -0.04 1.67 1.52 1o7sA1 ARG 120 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 1o7sA1 ARG 120 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.19 1o7sA1 TYR 121 H 0.38 0.46 0.38 -0.55 8.29 8.97 1o7sA1 TYR 121 HA 0.28 0.24 1.06 -0.75 4.56 5.38 1o7sA1 TYR 121 HB2 0.19 -0.04 0.05 -0.04 3.06 3.22 1o7sA1 TYR 121 HB3 0.41 0.01 -0.05 -0.04 2.98 3.31 1o7sA1 TYR 121 HD2 0.13 0.04 -0.29 -0.04 7.15 6.99 1o7sA1 TYR 121 HE2 -0.03 0.03 -0.16 -0.04 6.85 6.66 1o7sA1 PHE 122 H 0.23 0.55 0.28 -0.55 8.34 8.84 1o7sA1 PHE 122 HA 0.37 0.20 0.86 -0.75 4.62 5.30 1o7sA1 PHE 122 HB2 0.11 0.14 -0.12 -0.04 3.15 3.24 1o7sA1 PHE 122 HB3 0.14 -0.03 -0.23 -0.04 3.06 2.90 1o7sA1 PHE 122 HD2 0.05 0.03 -0.31 -0.04 7.28 7.00 1o7sA1 PHE 122 HE2 -0.11 0.03 -0.20 -0.04 7.38 7.05 1o7sA1 PHE 122 HZ -0.39 0.05 -0.12 -0.04 7.32 6.83 1o7sA1 PHE 123 H 0.08 0.22 0.17 -0.55 8.34 8.25 1o7sA1 PHE 123 HA -0.91 0.34 1.03 -0.75 4.62 4.32 1o7sA1 PHE 123 HB2 -2.27 0.01 -0.00 -0.04 3.15 0.84 1o7sA1 PHE 123 HB3 -0.59 -0.03 0.06 -0.04 3.06 2.46 1o7sA1 PHE 123 HD2 -1.30 -0.02 -0.22 -0.04 7.28 5.70 1o7sA1 PHE 123 HE2 -1.16 -0.03 -0.19 -0.04 7.38 5.96 1o7sA1 PHE 123 HZ -0.49 -0.03 -0.11 -0.04 7.32 6.65 1o7sA1 ARG 124 H -1.10 0.56 0.42 -0.55 8.46 7.79 1o7sA1 ARG 124 HA -0.04 0.24 1.06 -0.75 4.34 4.84 1o7sA1 ARG 124 HB2 0.07 -0.05 -0.09 -0.04 1.90 1.79 1o7sA1 ARG 124 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 1o7sA1 ARG 124 HG2 -0.04 0.09 -0.33 -0.04 1.67 1.35 1o7sA1 ARG 124 HG3 -0.07 -0.05 -0.18 -0.04 1.67 1.32 1o7sA1 ARG 124 HD2 -0.15 -0.02 -0.12 -0.04 3.22 2.89 1o7sA1 ARG 124 HD3 -0.27 -0.03 -0.15 -0.04 3.22 2.73 1o7sA1 MET 125 H 0.01 0.57 0.34 -0.55 8.47 8.84 1o7sA1 MET 125 HA -0.28 0.33 1.11 -0.75 4.52 4.92 1o7sA1 MET 125 HB2 0.07 0.00 -0.01 -0.04 2.15 2.17 1o7sA1 MET 125 HB3 -0.11 0.00 -0.10 -0.04 2.03 1.78 1o7sA1 MET 125 HG2 0.55 0.00 -0.16 -0.04 2.63 2.98 1o7sA1 MET 125 HG3 0.29 0.00 0.06 -0.04 2.56 2.87 1o7sA1 MET 125 HE3 -0.48 -0.01 -0.25 -0.04 2.10 1.32 1o7sA1 GLU 126 H 0.00 0.51 0.31 -0.55 8.60 8.87 1o7sA1 GLU 126 HA 0.06 0.31 0.82 -0.75 4.29 4.73 1o7sA1 GLU 126 HB2 0.23 -0.09 0.08 -0.04 2.09 2.26 1o7sA1 GLU 126 HB3 0.15 0.04 -0.02 -0.04 1.99 2.12 1o7sA1 GLU 126 HG2 0.07 0.04 0.03 -0.04 2.34 2.45 1o7sA1 GLU 126 HG3 0.12 -0.04 -0.44 -0.04 2.34 1.94 1o7sA1 LYS 127 H 0.03 0.87 0.10 -0.55 8.42 8.86 1o7sA1 LYS 127 HA -0.02 0.25 0.77 -0.75 4.32 4.56 1o7sA1 LYS 127 HB2 -0.11 -0.06 -0.07 -0.04 1.87 1.59 1o7sA1 LYS 127 HB3 -0.09 -0.08 0.11 -0.04 1.79 1.70 1o7sA1 LYS 127 HG2 0.03 -0.04 -0.16 -0.04 1.46 1.24 1o7sA1 LYS 127 HG3 -0.01 0.18 -0.08 -0.04 1.46 1.51 1o7sA1 LYS 127 HD2 0.05 -0.13 -0.01 -0.04 1.69 1.57 1o7sA1 LYS 127 HD3 0.13 -0.10 0.02 -0.04 1.68 1.69 1o7sA1 LYS 127 HE2 0.07 0.42 0.30 -0.04 2.99 3.74 1o7sA1 LYS 127 HE3 0.04 0.41 0.14 -0.04 2.99 3.54 1o7sA1 GLY 128 H 0.04 0.17 0.06 -0.55 8.43 8.15 1o7sA1 GLY 128 HA2 0.05 0.01 0.32 -0.51 4.01 3.88 1o7sA1 GLY 128 HA3 0.05 0.04 0.46 -0.51 4.01 4.05 1o7sA1 ASN 129 H 0.06 0.13 0.23 -0.55 8.53 8.40 1o7sA1 ASN 129 HA 0.06 0.11 0.53 -0.75 4.76 4.71 1o7sA1 ILE 130 H 0.07 0.62 -0.13 -0.55 8.25 8.27 1o7sA1 ILE 130 HA 0.15 0.05 0.59 -0.75 4.18 4.22 1o7sA1 ILE 130 HB 0.02 -0.06 0.13 -0.04 1.89 1.94 1o7sA1 ILE 130 HG12 0.14 -0.02 0.02 -0.04 1.49 1.58 1o7sA1 ILE 130 HG13 0.09 -0.03 0.15 -0.04 1.21 1.38 1o7sA1 ILE 130 HG23 0.24 -0.00 -0.12 -0.04 0.93 1.00 1o7sA1 ILE 130 HD13 0.17 0.01 0.02 -0.04 0.88 1.04 1o7sA1 LYS 131 H 0.15 0.26 0.22 -0.55 8.42 8.50 1o7sA1 LYS 131 HA 0.08 0.26 0.91 -0.75 4.32 4.82 1o7sA1 LYS 131 HB2 0.05 0.05 -0.24 -0.04 1.87 1.70 1o7sA1 LYS 131 HB3 0.04 -0.02 0.05 -0.04 1.79 1.81 1o7sA1 LYS 131 HG2 -0.02 0.00 0.03 -0.04 1.46 1.43 1o7sA1 LYS 131 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1o7sA1 LYS 131 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 1o7sA1 LYS 131 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.56 1o7sA1 LYS 131 HE2 -0.11 0.01 -0.22 -0.04 2.99 2.64 1o7sA1 LYS 131 HE3 -0.17 -0.06 -0.27 -0.04 2.99 2.45 1o7sA1 TRP 132 H 0.07 0.53 0.23 -0.55 7.97 8.25 1o7sA1 TRP 132 HA -0.28 0.03 0.61 -0.75 4.62 4.23 1o7sA1 TRP 132 HB2 -0.51 0.16 -0.39 -0.04 3.23 2.44 1o7sA1 TRP 132 HB3 -0.24 -0.06 -0.12 -0.04 3.23 2.77 1o7sA1 TRP 132 HD1 -1.79 -0.11 -0.58 -0.04 7.22 4.70 1o7sA1 TRP 132 HE1 -0.36 -0.08 -0.13 -0.04 10.20 9.59 1o7sA1 TRP 132 HE3 -0.80 0.13 0.13 -0.04 7.59 7.01 1o7sA1 TRP 132 HZ2 -0.03 0.00 0.02 -0.04 7.44 7.38 1o7sA1 TRP 132 HZ3 -0.27 -0.02 0.06 -0.04 7.13 6.86 1o7sA1 TRP 132 HH2 -0.07 0.03 0.04 -0.04 7.19 7.14 1o7sA1 ASN 133 H -0.88 0.19 0.16 -0.55 8.53 7.46 1o7sA1 ASN 133 HA -0.03 0.18 0.82 -0.75 4.76 4.98 1o7sA1 ASN 133 HB2 -0.54 -0.02 0.16 -0.04 2.88 2.43 1o7sA1 ASN 133 HB3 -0.34 0.01 -0.06 -0.04 2.79 2.36 1o7sA1 ASN 133 HD21 -0.23 0.04 -0.04 -0.04 7.03 6.76 1o7sA1 ASN 133 HD22 -0.36 -0.01 0.01 -0.04 7.74 7.33 1o7sA1 TYR 134 H 0.39 0.80 0.23 -0.55 8.29 9.17 1o7sA1 TYR 134 HA 0.36 0.14 0.67 -0.75 4.56 4.97 1o7sA1 TYR 134 HB2 0.24 0.02 0.22 -0.04 3.06 3.50 1o7sA1 TYR 134 HB3 0.29 -0.05 0.11 -0.04 2.98 3.29 1o7sA1 TYR 134 HD2 0.31 0.07 -0.19 -0.04 7.15 7.29 1o7sA1 TYR 134 HE2 0.23 -0.04 -0.15 -0.04 6.85 6.85 1o7sA1 LYS 135 H -0.26 0.45 -0.20 -0.55 8.42 7.86 1o7sA1 LYS 135 HA -0.28 0.09 0.30 -0.75 4.32 3.67 1o7sA1 TYR 136 H 0.14 0.08 -0.46 -0.55 8.29 7.50 1o7sA1 TYR 136 HA 0.07 0.22 0.90 -0.75 4.56 4.99 1o7sA1 TYR 136 HB2 0.16 0.02 0.03 -0.04 3.06 3.22 1o7sA1 TYR 136 HB3 0.10 0.02 0.15 -0.04 2.98 3.21 1o7sA1 TYR 136 HD2 0.07 0.02 0.01 -0.04 7.15 7.21 1o7sA1 TYR 136 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.77 1o7sA1 ASP 137 H 0.22 0.31 -0.29 -0.55 8.40 8.10 1o7sA1 ASP 137 HA 0.20 0.20 0.87 -0.75 4.63 5.15 1o7sA1 ASP 137 HB2 0.28 -0.05 0.14 -0.04 2.71 3.04 1o7sA1 ASP 137 HB3 0.20 0.04 0.13 -0.04 2.70 3.03 1o7sA1 GLN 138 H 0.17 0.10 -0.20 -0.55 8.47 7.99 1o7sA1 GLN 138 HA 0.35 0.20 0.67 -0.75 4.36 4.82 1o7sA1 GLN 138 HB2 0.15 -0.03 0.01 -0.04 2.15 2.23 1o7sA1 GLN 138 HB3 0.22 -0.05 0.01 -0.04 2.02 2.16 1o7sA1 GLN 138 HG2 0.28 -0.00 -0.18 -0.04 2.40 2.46 1o7sA1 GLN 138 HG3 0.09 0.01 -0.19 -0.04 2.39 2.26 1o7sA1 GLN 138 HE21 -0.12 -0.07 -0.00 -0.04 6.97 6.73 1o7sA1 GLN 138 HE22 -0.21 0.18 0.08 -0.04 7.69 7.70 1o7sA1 LEU 139 H 0.39 0.61 0.38 -0.55 8.37 9.20 1o7sA1 LEU 139 HA 0.17 0.33 0.93 -0.75 4.35 5.01 1o7sA1 LEU 139 HB2 0.18 0.09 -0.05 -0.04 1.64 1.81 1o7sA1 LEU 139 HB3 0.20 -0.05 0.09 -0.04 1.64 1.83 1o7sA1 LEU 139 HG 0.05 -0.05 -0.57 -0.04 1.64 1.03 1o7sA1 LEU 139 HD13 0.02 0.00 -0.36 -0.04 0.93 0.55 1o7sA1 LEU 139 HD23 -0.26 -0.02 -0.17 -0.04 0.89 0.40 1o7sA1 SER 140 H 0.11 0.76 0.33 -0.55 8.46 9.11 1o7sA1 SER 140 HA 0.15 0.00 0.84 -0.75 4.49 4.73 1o7sA1 SER 140 HB2 0.08 0.00 0.26 -0.04 3.95 4.25 1o7sA1 SER 140 HB3 0.08 0.00 -0.00 -0.04 3.93 3.97 1o7sA1 VAL 141 H 0.21 0.86 0.38 -0.55 8.24 9.14 1o7sA1 VAL 141 HA 0.04 0.15 0.89 -0.75 4.13 4.46 1o7sA1 VAL 141 HB 0.30 0.13 0.14 -0.04 2.12 2.65 1o7sA1 VAL 141 HG13 0.04 -0.03 -0.33 -0.04 0.97 0.60 1o7sA1 VAL 141 HG23 -0.08 -0.00 -0.20 -0.04 0.95 0.62 1o7sA1 ASN 142 H 0.03 0.69 0.39 -0.55 8.53 9.09 1o7sA1 ASN 142 HA 0.05 0.14 0.89 -0.75 4.76 5.09 1o7sA1 ASN 142 HB2 0.02 -0.06 0.15 -0.04 2.88 2.96 1o7sA1 ASN 142 HB3 0.03 0.01 -0.01 -0.04 2.79 2.77 1o7sA1 ASN 142 HD21 0.04 -0.03 -0.16 -0.04 7.03 6.84 1o7sA1 ASN 142 HD22 0.03 0.04 -0.16 -0.04 7.74 7.61 1o7sA1 VAL 143 H 0.04 0.29 0.15 -0.55 8.24 8.17 1o7sA1 VAL 143 HA 0.01 0.35 0.82 -0.75 4.13 4.56 1o7sA1 VAL 143 HB 0.04 0.00 -0.02 -0.04 2.12 2.10 1o7sA1 VAL 143 HG13 0.02 -0.02 -0.52 -0.04 0.97 0.41 1o7sA1 VAL 143 HG23 0.05 0.02 -0.41 -0.04 0.95 0.57 1o7sA1 THR 144 H 0.01 0.50 0.22 -0.55 8.28 8.46 1o7sA1 THR 144 HA 0.01 0.29 0.85 -0.75 4.39 4.79 1o7sA1 THR 144 HB 0.01 0.04 0.00 -0.04 4.32 4.33 1o7sA1 THR 144 HG23 0.01 0.03 -0.34 -0.04 1.22 0.88