============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 19.759 0.660 -3.492 -99.200 -91.000 HIS 10 0.900 15.601 -10.278 16.959 -99.200 -91.000 PHE 13 1.000 3.893 -15.730 13.216 -99.200 -91.000 PHE 29 1.000 -3.903 -2.765 19.914 -99.200 -91.000 HIS 36 0.900 -7.426 -1.517 13.749 -99.200 -91.000 HIS 47 0.900 -15.037 -5.150 17.623 -99.200 -91.000 PHE 62 1.000 -14.043 -0.611 9.420 -99.200 -91.000 TYR 64 0.840 -14.260 -5.020 7.676 -99.200 -91.000 HIS 71 0.900 -8.107 -12.960 2.056 -99.200 -91.000 TRP 75 1.040 -8.518 -10.953 10.067 -99.200 -91.000 TRP6 75 1.020 -6.711 -10.433 8.701 -99.200 -91.000 PHE 83 1.000 -3.747 -6.313 6.800 -99.200 -91.000 PHE 98 1.000 1.246 -0.332 11.113 -99.200 -91.000 TYR 113 0.840 -1.943 -6.525 24.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m97X1 MET 1 HA 0.01 -0.09 0.20 -0.75 4.52 3.89 3m97X1 MET 1 HB2 -0.01 0.00 -0.06 -0.04 2.15 2.04 3m97X1 MET 1 HB3 -0.02 -0.08 0.01 -0.04 2.03 1.90 3m97X1 MET 1 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 3m97X1 MET 1 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 3m97X1 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 3m97X1 GLY 2 H -0.04 0.02 0.05 -0.55 8.43 7.92 3m97X1 GLY 2 HA2 -0.15 -0.02 0.29 -0.51 4.01 3.62 3m97X1 GLY 2 HA3 -0.04 0.17 0.57 -0.51 4.01 4.20 3m97X1 HIS 3 H -0.03 0.14 0.04 -0.55 8.41 8.01 3m97X1 HIS 3 HA -0.00 0.21 0.79 -0.75 4.63 4.88 3m97X1 HIS 3 HB2 -0.00 -0.02 0.17 -0.04 3.26 3.37 3m97X1 HIS 3 HB3 -0.00 0.00 0.19 -0.04 3.20 3.35 3m97X1 HIS 3 HD2 -0.00 0.18 -0.26 -0.04 6.97 6.85 3m97X1 HIS 3 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 3m97X1 GLY 4 H 0.06 0.31 -0.44 -0.55 8.43 7.81 3m97X1 GLY 4 HA2 0.03 0.15 0.64 -0.51 4.01 4.32 3m97X1 GLY 4 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 3m97X1 ALA 5 H 0.01 0.11 0.11 -0.55 8.40 8.08 3m97X1 ALA 5 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3m97X1 ALA 5 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 3m97X1 GLU 6 H 0.01 -0.01 0.24 -0.55 8.60 8.29 3m97X1 GLU 6 HA 0.01 0.25 0.84 -0.75 4.29 4.63 3m97X1 GLU 6 HB2 0.01 -0.03 0.03 -0.04 2.09 2.07 3m97X1 GLU 6 HB3 0.01 -0.02 0.10 -0.04 1.99 2.05 3m97X1 GLU 6 HG2 0.01 0.04 -0.10 -0.04 2.34 2.24 3m97X1 GLU 6 HG3 0.01 0.10 -0.61 -0.04 2.34 1.80 3m97X1 GLY 7 H 0.01 -0.06 0.14 -0.55 8.43 7.97 3m97X1 GLY 7 HA2 0.01 0.13 0.37 -0.51 4.01 4.00 3m97X1 GLY 7 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 3m97X1 GLU 8 H 0.00 0.26 0.19 -0.55 8.60 8.51 3m97X1 GLU 8 HA 0.02 0.10 0.59 -0.75 4.29 4.25 3m97X1 GLU 8 HB2 0.04 0.22 0.02 -0.04 2.09 2.32 3m97X1 GLU 8 HB3 0.03 0.06 0.16 -0.04 1.99 2.19 3m97X1 GLU 8 HG2 0.07 0.09 0.00 -0.04 2.34 2.47 3m97X1 GLU 8 HG3 0.06 -0.17 -0.20 -0.04 2.34 1.98 3m97X1 GLU 9 H -0.11 0.15 0.09 -0.55 8.60 8.18 3m97X1 GLU 9 HA -0.11 0.27 0.75 -0.75 4.29 4.45 3m97X1 GLU 9 HB2 -0.19 0.06 0.11 -0.04 2.09 2.02 3m97X1 GLU 9 HB3 -0.15 -0.00 -0.02 -0.04 1.99 1.78 3m97X1 GLU 9 HG2 -0.50 -0.07 0.03 -0.04 2.34 1.76 3m97X1 GLU 9 HG3 -1.11 0.04 -0.24 -0.04 2.34 0.99 3m97X1 HIS 10 H -0.03 -0.00 -0.08 -0.55 8.41 7.75 3m97X1 HIS 10 HA 0.01 0.26 0.73 -0.75 4.63 4.88 3m97X1 HIS 10 HB2 0.02 -0.11 0.06 -0.04 3.26 3.19 3m97X1 HIS 10 HB3 0.01 0.07 0.15 -0.04 3.20 3.39 3m97X1 HIS 10 HD2 0.00 0.09 -0.04 -0.04 6.97 6.98 3m97X1 HIS 10 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 3m97X1 ALA 11 H 0.02 0.14 -0.46 -0.55 8.40 7.56 3m97X1 ALA 11 HA 0.06 0.13 0.31 -0.75 4.34 4.09 3m97X1 ALA 11 HB3 0.03 0.03 -0.02 -0.04 1.41 1.42 3m97X1 ASP 34 HA 0.07 -0.03 0.27 -0.75 4.63 4.20 3m97X1 ASP 34 HB2 0.03 0.10 0.08 -0.04 2.71 2.89 3m97X1 ASP 34 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 3m97X1 PHE 35 H 0.21 0.16 0.14 -0.55 8.34 8.29 3m97X1 PHE 35 HA 0.03 0.15 0.33 -0.75 4.62 4.37 3m97X1 PHE 35 HB2 0.04 0.09 0.07 -0.04 3.15 3.31 3m97X1 PHE 35 HB3 0.03 -0.02 0.10 -0.04 3.06 3.13 3m97X1 PHE 35 HD2 0.04 0.00 -0.12 -0.04 7.28 7.16 3m97X1 PHE 35 HE2 0.04 -0.03 -0.17 -0.04 7.38 7.18 3m97X1 PHE 35 HZ 0.04 0.06 -0.12 -0.04 7.32 7.26 3m97X1 ALA 36 H 0.12 0.08 -0.09 -0.55 8.40 7.96 3m97X1 ALA 36 HA -0.07 0.07 0.31 -0.75 4.34 3.90 3m97X1 ALA 36 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 3m97X1 THR 37 H -0.03 0.09 -0.43 -0.55 8.28 7.36 3m97X1 THR 37 HA -0.05 0.06 0.47 -0.75 4.39 4.12 3m97X1 THR 37 HB -0.01 0.18 0.05 -0.04 4.32 4.49 3m97X1 THR 37 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 3m97X1 VAL 38 H -0.13 0.38 -0.11 -0.55 8.24 7.83 3m97X1 VAL 38 HA -0.08 0.07 0.42 -0.75 4.13 3.78 3m97X1 VAL 38 HB -0.32 0.05 0.14 -0.04 2.12 1.95 3m97X1 VAL 38 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 3m97X1 VAL 38 HG23 0.00 0.09 0.07 -0.04 0.95 1.08 3m97X1 LEU 39 H -0.57 0.65 -0.02 -0.55 8.37 7.89 3m97X1 LEU 39 HA -0.23 -0.04 0.38 -0.75 4.35 3.72 3m97X1 LEU 39 HB2 -0.80 -0.05 0.05 -0.04 1.64 0.80 3m97X1 LEU 39 HB3 -0.31 0.08 0.07 -0.04 1.64 1.43 3m97X1 LEU 39 HG -0.07 0.06 -0.26 -0.04 1.64 1.32 3m97X1 LEU 39 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 3m97X1 LEU 39 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 3m97X1 ALA 40 H -0.12 0.46 -0.26 -0.55 8.40 7.93 3m97X1 ALA 40 HA -0.05 0.03 0.60 -0.75 4.34 4.17 3m97X1 ALA 40 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 3m97X1 SER 41 H -0.07 0.36 -0.37 -0.55 8.46 7.84 3m97X1 SER 41 HA -0.03 0.22 0.97 -0.75 4.49 4.90 3m97X1 SER 41 HB2 -0.03 0.05 0.11 -0.04 3.95 4.04 3m97X1 SER 41 HB3 -0.02 -0.07 0.19 -0.04 3.93 3.99 3m97X1 ALA 42 H -0.05 0.40 -0.38 -0.55 8.40 7.82 3m97X1 ALA 42 HA -0.04 0.03 0.36 -0.75 4.34 3.94 3m97X1 ALA 42 HB3 -0.04 -0.03 -0.05 -0.04 1.41 1.25 3m97X1 ASP 43 H -0.01 0.09 0.13 -0.55 8.40 8.06 3m97X1 ASP 43 HA -0.01 0.28 0.87 -0.75 4.63 5.02 3m97X1 ASP 43 HB2 -0.02 0.17 0.01 -0.04 2.71 2.83 3m97X1 ASP 43 HB3 -0.02 -0.06 0.24 -0.04 2.70 2.81 3m97X1 PRO 44 HA 0.08 0.13 0.26 -0.51 4.44 4.39 3m97X1 PRO 44 HB2 0.11 0.05 -0.03 -0.04 2.28 2.37 3m97X1 PRO 44 HB3 0.07 0.12 -0.16 -0.04 2.02 2.01 3m97X1 PRO 44 HG2 0.03 -0.02 0.08 -0.04 2.03 2.08 3m97X1 PRO 44 HG3 0.02 0.13 0.02 -0.04 2.03 2.16 3m97X1 PRO 44 HD2 0.01 0.13 0.23 -0.04 3.68 4.00 3m97X1 PRO 44 HD3 0.01 0.28 -0.05 -0.04 3.65 3.85 3m97X1 ALA 45 H 0.00 0.18 -0.12 -0.55 8.40 7.91 3m97X1 ALA 45 HA -0.05 0.14 0.62 -0.75 4.34 4.30 3m97X1 ALA 45 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3m97X1 ALA 46 H -0.03 0.16 -0.22 -0.55 8.40 7.77 3m97X1 ALA 46 HA -0.05 0.09 0.59 -0.75 4.34 4.22 3m97X1 ALA 46 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 3m97X1 GLY 47 H -0.03 0.41 -0.19 -0.55 8.43 8.08 3m97X1 GLY 47 HA2 -0.01 -0.05 0.03 -0.51 4.01 3.47 3m97X1 GLY 47 HA3 0.03 0.30 -0.07 -0.51 4.01 3.76 3m97X1 GLU 48 H -0.31 0.49 -0.18 -0.55 8.60 8.05 3m97X1 GLU 48 HA -1.69 0.02 0.47 -0.75 4.29 2.34 3m97X1 GLU 48 HB2 -0.55 0.02 0.14 -0.04 2.09 1.67 3m97X1 GLU 48 HB3 -0.26 0.18 0.17 -0.04 1.99 2.04 3m97X1 GLU 48 HG2 -0.17 -0.01 -0.16 -0.04 2.34 1.96 3m97X1 GLU 48 HG3 -0.32 -0.02 0.04 -0.04 2.34 2.00 3m97X1 LYS 49 H -0.15 0.35 -0.36 -0.55 8.42 7.71 3m97X1 LYS 49 HA -0.06 0.06 0.58 -0.75 4.32 4.15 3m97X1 LYS 49 HB2 -0.05 0.14 0.18 -0.04 1.87 2.09 3m97X1 LYS 49 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.66 3m97X1 LYS 49 HG2 -0.07 0.06 0.03 -0.04 1.46 1.43 3m97X1 LYS 49 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 3m97X1 LYS 49 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3m97X1 LYS 49 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 3m97X1 LYS 49 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 3m97X1 LYS 49 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 3m97X1 VAL 50 H -0.05 0.47 0.02 -0.55 8.24 8.13 3m97X1 VAL 50 HA 0.00 -0.00 0.46 -0.75 4.13 3.84 3m97X1 VAL 50 HB 0.03 0.14 0.16 -0.04 2.12 2.40 3m97X1 VAL 50 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 3m97X1 VAL 50 HG23 0.01 0.05 0.04 -0.04 0.95 1.00 3m97X1 PHE 51 H 0.05 0.55 -0.36 -0.55 8.34 8.03 3m97X1 PHE 51 HA -0.05 0.00 0.21 -0.75 4.62 4.03 3m97X1 PHE 51 HB2 0.01 0.08 0.06 -0.04 3.15 3.26 3m97X1 PHE 51 HB3 -0.07 0.16 0.01 -0.04 3.06 3.12 3m97X1 PHE 51 HD2 0.04 0.02 -0.11 -0.04 7.28 7.20 3m97X1 PHE 51 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.20 3m97X1 PHE 51 HZ 0.03 0.01 -0.36 -0.04 7.32 6.96 3m97X1 GLY 52 H 0.01 0.42 -0.44 -0.55 8.43 7.87 3m97X1 GLY 52 HA2 -0.04 -0.01 0.57 -0.51 4.01 4.02 3m97X1 GLY 52 HA3 -0.03 0.10 0.31 -0.51 4.01 3.88 3m97X1 LYS 53 H -0.10 0.64 -0.25 -0.55 8.42 8.16 3m97X1 LYS 53 HA -0.04 0.03 0.52 -0.75 4.32 4.08 3m97X1 LYS 53 HB2 -0.07 0.12 0.03 -0.04 1.87 1.90 3m97X1 LYS 53 HB3 0.14 -0.06 0.12 -0.04 1.79 1.95 3m97X1 LYS 53 HG2 0.07 -0.04 0.05 -0.04 1.46 1.50 3m97X1 LYS 53 HG3 0.01 0.03 0.07 -0.04 1.46 1.54 3m97X1 LYS 53 HD2 0.10 0.03 0.05 -0.04 1.69 1.84 3m97X1 LYS 53 HD3 0.22 -0.01 0.04 -0.04 1.68 1.88 3m97X1 LYS 53 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3m97X1 LYS 53 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 3m97X1 CYS 54 H -0.46 0.65 -0.36 -0.55 8.50 7.78 3m97X1 CYS 54 HA -0.34 0.17 0.89 -0.75 4.58 4.55 3m97X1 CYS 54 HB2 -1.42 0.16 0.03 -0.04 2.97 1.69 3m97X1 CYS 54 HB3 -0.44 -0.06 0.06 -0.04 2.97 2.48 3m97X1 LYS 55 H -0.33 0.27 -0.00 -0.55 8.42 7.81 3m97X1 LYS 55 HA -0.13 0.37 0.26 -0.75 4.32 4.06 3m97X1 LYS 55 HB2 -0.07 0.07 0.17 -0.04 1.87 2.00 3m97X1 LYS 55 HB3 0.00 -0.04 0.09 -0.04 1.79 1.81 3m97X1 LYS 55 HG2 0.19 -0.02 0.03 -0.04 1.46 1.62 3m97X1 LYS 55 HG3 -0.19 0.18 0.07 -0.04 1.46 1.48 3m97X1 LYS 55 HD2 0.02 0.02 0.08 -0.04 1.69 1.77 3m97X1 LYS 55 HD3 0.08 -0.04 0.03 -0.04 1.68 1.71 3m97X1 LYS 55 HE2 0.31 -0.03 -0.04 -0.04 2.99 3.19 3m97X1 LYS 55 HE3 0.20 0.01 -0.14 -0.04 2.99 3.01 3m97X1 ALA 56 H -0.11 0.15 -0.38 -0.55 8.40 7.51 3m97X1 ALA 56 HA -0.04 0.04 0.22 -0.75 4.34 3.81 3m97X1 ALA 56 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 3m97X1 CYS 57 H -0.14 0.35 -0.35 -0.55 8.50 7.82 3m97X1 CYS 57 HA -0.13 0.12 0.90 -0.75 4.58 4.72 3m97X1 CYS 57 HB2 -0.34 0.10 -0.04 -0.04 2.97 2.65 3m97X1 CYS 57 HB3 -0.35 -0.08 -0.07 -0.04 2.97 2.43 3m97X1 HIS 58 H -0.07 0.39 0.05 -0.55 8.41 8.24 3m97X1 HIS 58 HA -0.02 0.22 0.74 -0.75 4.63 4.82 3m97X1 HIS 58 HB2 -0.13 -0.02 -0.04 -0.04 3.26 3.04 3m97X1 HIS 58 HB3 0.08 0.01 -0.08 -0.04 3.20 3.16 3m97X1 HIS 58 HD2 -0.23 -0.00 -0.05 -0.04 6.97 6.65 3m97X1 HIS 58 HE1 -0.18 -0.05 -0.05 -0.04 7.75 7.43 3m97X1 LYS 59 H 0.16 0.26 0.09 -0.55 8.42 8.37 3m97X1 LYS 59 HA 0.20 0.26 0.89 -0.75 4.32 4.92 3m97X1 LYS 59 HB2 0.10 0.10 0.06 -0.04 1.87 2.09 3m97X1 LYS 59 HB3 0.08 -0.17 0.14 -0.04 1.79 1.81 3m97X1 LYS 59 HG2 0.06 0.07 -0.27 -0.04 1.46 1.29 3m97X1 LYS 59 HG3 0.05 -0.03 -0.12 -0.04 1.46 1.33 3m97X1 LYS 59 HD2 0.07 -0.07 -0.02 -0.04 1.69 1.62 3m97X1 LYS 59 HD3 0.09 0.17 -0.29 -0.04 1.68 1.61 3m97X1 LYS 59 HE2 0.02 0.03 -0.27 -0.04 2.99 2.72 3m97X1 LYS 59 HE3 0.03 -0.06 -0.12 -0.04 2.99 2.80 3m97X1 LEU 60 H 0.09 0.20 0.17 -0.55 8.37 8.29 3m97X1 LEU 60 HA 0.01 0.05 0.89 -0.75 4.35 4.55 3m97X1 LEU 60 HB2 -0.05 0.03 0.10 -0.04 1.64 1.68 3m97X1 LEU 60 HB3 -0.15 0.07 0.20 -0.04 1.64 1.72 3m97X1 LEU 60 HG -0.09 -0.05 -0.38 -0.04 1.64 1.07 3m97X1 LEU 60 HD13 -0.69 0.02 -0.06 -0.04 0.93 0.16 3m97X1 LEU 60 HD23 -0.39 0.00 -0.14 -0.04 0.89 0.33 3m97X1 ASP 61 H 0.04 0.03 -0.04 -0.55 8.40 7.88 3m97X1 ASP 61 HA -0.02 0.26 0.65 -0.75 4.63 4.76 3m97X1 ASP 61 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 3m97X1 ASP 61 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 3m97X1 GLY 62 H -0.02 0.08 -0.26 -0.55 8.43 7.69 3m97X1 GLY 62 HA2 -0.69 0.07 0.23 -0.51 4.01 3.11 3m97X1 GLY 62 HA3 -0.25 0.16 0.43 -0.51 4.01 3.84 3m97X1 ASN 63 H 0.00 -0.08 -0.34 -0.55 8.53 7.56 3m97X1 ASN 63 HA 0.00 0.18 0.55 -0.75 4.76 4.73 3m97X1 ASN 63 HB2 0.03 -0.13 0.02 -0.04 2.88 2.75 3m97X1 ASN 63 HB3 0.03 0.13 -0.06 -0.04 2.79 2.85 3m97X1 ASN 63 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.97 3m97X1 ASN 63 HD22 0.01 0.04 0.04 -0.04 7.74 7.78 3m97X1 ASP 64 H 0.07 0.20 0.20 -0.55 8.40 8.32 3m97X1 ASP 64 HA 0.11 0.15 0.90 -0.75 4.63 5.03 3m97X1 ASP 64 HB2 0.13 0.01 0.06 -0.04 2.71 2.86 3m97X1 ASP 64 HB3 0.22 0.07 -0.06 -0.04 2.70 2.90 3m97X1 GLY 65 H 0.07 0.69 0.03 -0.55 8.43 8.66 3m97X1 GLY 65 HA2 0.05 0.15 0.78 -0.51 4.01 4.48 3m97X1 GLY 65 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 3m97X1 VAL 66 H -0.01 0.16 0.19 -0.55 8.24 8.03 3m97X1 VAL 66 HA 0.05 0.02 0.46 -0.75 4.13 3.90 3m97X1 VAL 66 HB -0.08 0.00 0.19 -0.04 2.12 2.20 3m97X1 VAL 66 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3m97X1 VAL 66 HG23 -0.01 -0.01 0.10 -0.04 0.95 0.99 3m97X1 GLY 67 H -0.20 0.60 0.08 -0.55 8.43 8.37 3m97X1 GLY 67 HA2 -0.30 0.14 0.71 -0.51 4.01 4.05 3m97X1 GLY 67 HA3 -0.60 -0.02 0.18 -0.51 4.01 3.06 3m97X1 PRO 68 HA -0.16 0.01 0.31 -0.51 4.44 4.09 3m97X1 PRO 68 HB2 -0.26 0.14 -0.02 -0.04 2.28 2.11 3m97X1 PRO 68 HB3 -0.55 -0.01 0.02 -0.04 2.02 1.44 3m97X1 PRO 68 HG2 -0.18 0.07 -0.02 -0.04 2.03 1.86 3m97X1 PRO 68 HG3 -0.29 -0.04 0.01 -0.04 2.03 1.67 3m97X1 PRO 68 HD2 -0.25 0.07 0.14 -0.04 3.68 3.59 3m97X1 PRO 68 HD3 -2.01 0.14 0.08 -0.04 3.65 1.82 3m97X1 HIS 69 H 0.18 0.07 0.03 -0.55 8.41 8.14 3m97X1 HIS 69 HA 0.06 -0.01 0.60 -0.75 4.63 4.53 3m97X1 HIS 69 HB2 0.02 -0.25 -0.03 -0.04 3.26 2.97 3m97X1 HIS 69 HB3 0.02 0.20 -0.33 -0.04 3.20 3.06 3m97X1 HIS 69 HD2 -0.01 0.25 -0.14 -0.04 6.97 7.03 3m97X1 HIS 69 HE1 0.05 -0.06 -0.02 -0.04 7.75 7.68 3m97X1 LEU 70 H 0.09 0.56 0.33 -0.55 8.37 8.80 3m97X1 LEU 70 HA -0.17 0.22 0.83 -0.75 4.35 4.47 3m97X1 LEU 70 HB2 0.03 0.01 0.00 -0.04 1.64 1.64 3m97X1 LEU 70 HB3 -0.14 -0.08 0.09 -0.04 1.64 1.47 3m97X1 LEU 70 HG -0.25 0.17 -0.19 -0.04 1.64 1.33 3m97X1 LEU 70 HD13 -0.48 -0.02 -0.09 -0.04 0.93 0.30 3m97X1 LEU 70 HD23 -0.41 0.01 -0.09 -0.04 0.89 0.36 3m97X1 ASN 71 H 0.08 -0.02 0.06 -0.55 8.53 8.11 3m97X1 ASN 71 HA -0.11 0.21 0.60 -0.75 4.76 4.71 3m97X1 ASN 71 HB2 -0.03 0.32 -0.02 -0.04 2.88 3.10 3m97X1 ASN 71 HB3 -0.06 0.01 0.17 -0.04 2.79 2.88 3m97X1 ASN 71 HD21 -0.06 -0.11 -0.14 -0.04 7.03 6.67 3m97X1 ASN 71 HD22 0.00 0.28 -0.15 -0.04 7.74 7.83 3m97X1 GLY 72 H -0.07 0.55 0.44 -0.55 8.43 8.80 3m97X1 GLY 72 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.73 3m97X1 GLY 72 HA3 0.02 0.04 0.42 -0.51 4.01 3.97 3m97X1 VAL 73 H -0.08 0.50 -0.14 -0.55 8.24 7.96 3m97X1 VAL 73 HA -0.04 0.06 0.22 -0.75 4.13 3.61 3m97X1 VAL 73 HB -0.20 0.08 0.03 -0.04 2.12 1.99 3m97X1 VAL 73 HG13 -0.18 0.01 -0.07 -0.04 0.97 0.69 3m97X1 VAL 73 HG23 -0.40 -0.03 -0.04 -0.04 0.95 0.44 3m97X1 VAL 74 H -0.04 0.09 -0.24 -0.55 8.24 7.50 3m97X1 VAL 74 HA 0.06 0.17 0.53 -0.75 4.13 4.14 3m97X1 VAL 74 HB -0.00 0.04 0.03 -0.04 2.12 2.14 3m97X1 VAL 74 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 3m97X1 VAL 74 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.77 3m97X1 GLY 75 H 0.12 0.65 0.19 -0.55 8.43 8.85 3m97X1 GLY 75 HA2 0.06 -0.12 0.15 -0.51 4.01 3.58 3m97X1 GLY 75 HA3 0.04 0.12 0.54 -0.51 4.01 4.20 3m97X1 ARG 76 H 0.12 0.64 -0.28 -0.55 8.46 8.38 3m97X1 ARG 76 HA 0.05 0.04 0.49 -0.75 4.34 4.17 3m97X1 ARG 76 HB2 0.06 0.30 0.06 -0.04 1.90 2.27 3m97X1 ARG 76 HB3 0.17 -0.05 0.03 -0.04 1.80 1.92 3m97X1 ARG 76 HG2 0.07 0.07 -0.07 -0.04 1.67 1.69 3m97X1 ARG 76 HG3 0.05 -0.05 0.01 -0.04 1.67 1.64 3m97X1 ARG 76 HD2 0.02 -0.07 -0.13 -0.04 3.22 3.00 3m97X1 ARG 76 HD3 0.00 0.13 -0.24 -0.04 3.22 3.07 3m97X1 THR 77 H 0.02 0.11 0.12 -0.55 8.28 7.98 3m97X1 THR 77 HA -0.07 0.09 0.54 -0.75 4.39 4.19 3m97X1 THR 77 HB -0.01 -0.08 -0.05 -0.04 4.32 4.14 3m97X1 THR 77 HG23 -0.07 0.09 -0.09 -0.04 1.22 1.11 3m97X1 VAL 78 H -0.28 0.57 0.22 -0.55 8.24 8.20 3m97X1 VAL 78 HA -0.24 -0.07 0.35 -0.75 4.13 3.43 3m97X1 VAL 78 HB -0.37 0.05 -0.10 -0.04 2.12 1.66 3m97X1 VAL 78 HG13 -0.46 0.01 -0.11 -0.04 0.97 0.37 3m97X1 VAL 78 HG23 -1.37 -0.01 -0.32 -0.04 0.95 -0.78 3m97X1 ALA 79 H -0.10 0.06 0.14 -0.55 8.40 7.95 3m97X1 ALA 79 HA -1.98 -0.07 0.23 -0.75 4.34 1.76 3m97X1 ALA 79 HB3 -0.47 0.05 -0.11 -0.04 1.41 0.84 3m97X1 GLY 80 H -0.06 0.07 -0.02 -0.55 8.43 7.88 3m97X1 GLY 80 HA2 0.00 0.15 0.19 -0.51 4.01 3.83 3m97X1 GLY 80 HA3 0.02 0.04 0.07 -0.51 4.01 3.63 3m97X1 VAL 81 H 0.35 0.00 -0.06 -0.55 8.24 7.98 3m97X1 VAL 81 HA 0.15 0.02 0.21 -0.75 4.13 3.76 3m97X1 VAL 81 HB 0.21 -0.06 0.07 -0.04 2.12 2.30 3m97X1 VAL 81 HG13 0.22 0.01 -0.20 -0.04 0.97 0.97 3m97X1 VAL 81 HG23 -0.15 0.01 -0.03 -0.04 0.95 0.74 3m97X1 ASP 82 H 0.15 0.09 0.21 -0.55 8.40 8.31 3m97X1 ASP 82 HA 0.13 0.06 0.25 -0.75 4.63 4.31 3m97X1 ASP 82 HB2 0.10 -0.01 0.10 -0.04 2.71 2.86 3m97X1 ASP 82 HB3 0.08 -0.01 0.04 -0.04 2.70 2.76 3m97X1 GLY 83 H 0.10 0.14 0.15 -0.55 8.43 8.28 3m97X1 GLY 83 HA2 0.05 -0.02 0.34 -0.51 4.01 3.86 3m97X1 GLY 83 HA3 0.07 0.10 0.43 -0.51 4.01 4.09 3m97X1 PHE 84 H 0.21 0.45 -0.43 -0.55 8.34 8.02 3m97X1 PHE 84 HA -0.08 0.14 0.71 -0.75 4.62 4.64 3m97X1 PHE 84 HB2 -0.09 -0.01 -0.09 -0.04 3.15 2.91 3m97X1 PHE 84 HB3 -0.31 0.01 -0.01 -0.04 3.06 2.72 3m97X1 PHE 84 HD2 -0.95 -0.04 -0.32 -0.04 7.28 5.92 3m97X1 PHE 84 HE2 -0.23 0.08 -0.29 -0.04 7.38 6.90 3m97X1 PHE 84 HZ -0.11 0.17 0.08 -0.04 7.32 7.41 3m97X1 ASN 85 H -0.98 0.19 0.07 -0.55 8.53 7.26 3m97X1 ASN 85 HA -0.15 0.11 0.60 -0.75 4.76 4.57 3m97X1 ASN 85 HB2 -0.27 0.02 0.09 -0.04 2.88 2.68 3m97X1 ASN 85 HB3 -0.36 -0.01 0.21 -0.04 2.79 2.58 3m97X1 ASN 85 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 3m97X1 ASN 85 HD22 -0.11 -0.01 0.01 -0.04 7.74 7.59 3m97X1 TYR 86 H 0.18 0.31 0.13 -0.55 8.29 8.36 3m97X1 TYR 86 HA 0.28 0.02 0.52 -0.75 4.56 4.62 3m97X1 TYR 86 HB2 0.11 0.06 0.04 -0.04 3.06 3.23 3m97X1 TYR 86 HB3 0.14 -0.06 -0.04 -0.04 2.98 2.98 3m97X1 TYR 86 HD2 0.19 0.04 -0.00 -0.04 7.15 7.34 3m97X1 TYR 86 HE2 0.09 0.09 -0.12 -0.04 6.85 6.88 3m97X1 SER 87 H 0.26 0.03 0.17 -0.55 8.46 8.38 3m97X1 SER 87 HA 0.09 0.13 0.45 -0.75 4.49 4.41 3m97X1 SER 87 HB2 0.10 0.19 0.13 -0.04 3.95 4.33 3m97X1 SER 87 HB3 0.14 -0.06 0.21 -0.04 3.93 4.18 3m97X1 ASP 88 H 0.06 0.16 0.16 -0.55 8.40 8.24 3m97X1 ASP 88 HA 0.05 0.09 0.36 -0.75 4.63 4.38 3m97X1 ASP 88 HB2 0.04 0.03 0.15 -0.04 2.71 2.89 3m97X1 ASP 88 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 3m97X1 PRO 89 HA 0.03 0.10 0.34 -0.51 4.44 4.41 3m97X1 PRO 89 HB2 0.09 -0.00 -0.22 -0.04 2.28 2.11 3m97X1 PRO 89 HB3 0.06 0.09 0.01 -0.04 2.02 2.14 3m97X1 PRO 89 HG2 0.10 -0.06 -0.38 -0.04 2.03 1.64 3m97X1 PRO 89 HG3 0.07 0.25 -0.05 -0.04 2.03 2.26 3m97X1 PRO 89 HD2 0.08 -0.06 -0.07 -0.04 3.68 3.60 3m97X1 PRO 89 HD3 0.05 0.12 0.07 -0.04 3.65 3.86 3m97X1 MET 90 H 0.10 0.07 -0.41 -0.55 8.47 7.68 3m97X1 MET 90 HA 0.01 0.10 0.41 -0.75 4.52 4.28 3m97X1 MET 90 HB2 0.15 -0.09 0.06 -0.04 2.15 2.23 3m97X1 MET 90 HB3 0.18 0.06 0.01 -0.04 2.03 2.24 3m97X1 MET 90 HG2 0.22 -0.04 -0.00 -0.04 2.63 2.77 3m97X1 MET 90 HG3 -0.09 0.01 -0.06 -0.04 2.56 2.37 3m97X1 MET 90 HE3 -0.16 -0.01 -0.01 -0.04 2.10 1.87 3m97X1 LYS 91 H 0.06 0.58 -0.16 -0.55 8.42 8.35 3m97X1 LYS 91 HA -0.07 0.06 0.30 -0.75 4.32 3.86 3m97X1 LYS 91 HB2 0.08 0.01 0.01 -0.04 1.87 1.93 3m97X1 LYS 91 HB3 0.04 0.06 0.09 -0.04 1.79 1.94 3m97X1 LYS 91 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.22 3m97X1 LYS 91 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 3m97X1 LYS 91 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.61 3m97X1 LYS 91 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.59 3m97X1 LYS 91 HE2 0.09 0.00 -0.01 -0.04 2.99 3.03 3m97X1 LYS 91 HE3 0.09 0.10 -0.07 -0.04 2.99 3.07 3m97X1 ALA 92 H 0.01 0.35 -0.38 -0.55 8.40 7.84 3m97X1 ALA 92 HA -0.03 0.06 0.30 -0.75 4.34 3.92 3m97X1 ALA 92 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 3m97X1 HIS 93 H 0.01 0.34 -0.56 -0.55 8.41 7.65 3m97X1 HIS 93 HA -0.10 -0.03 0.19 -0.75 4.63 3.94 3m97X1 HIS 93 HB2 -0.14 0.10 0.16 -0.04 3.26 3.34 3m97X1 HIS 93 HB3 -0.24 -0.01 0.08 -0.04 3.20 2.99 3m97X1 HIS 93 HD2 -0.10 -0.01 -0.00 -0.04 6.97 6.82 3m97X1 HIS 93 HE1 -0.18 -0.11 -0.03 -0.04 7.75 7.38 3m97X1 GLY 94 H -0.05 0.15 -0.10 -0.55 8.43 7.88 3m97X1 GLY 94 HA2 -0.07 -0.00 0.36 -0.51 4.01 3.78 3m97X1 GLY 94 HA3 -0.08 0.13 0.60 -0.51 4.01 4.15 3m97X1 GLY 95 H -0.07 0.05 0.16 -0.55 8.43 8.02 3m97X1 GLY 95 HA2 -0.08 -0.02 0.37 -0.51 4.01 3.77 3m97X1 GLY 95 HA3 -0.10 0.12 0.56 -0.51 4.01 4.07 3m97X1 ASP 96 H -0.16 0.20 0.23 -0.55 8.40 8.13 3m97X1 ASP 96 HA -0.18 0.23 0.79 -0.75 4.63 4.72 3m97X1 ASP 96 HB2 -0.04 -0.12 -0.08 -0.04 2.71 2.42 3m97X1 ASP 96 HB3 -0.00 0.06 -0.34 -0.04 2.70 2.37 3m97X1 TRP 97 H 0.10 0.76 0.04 -0.55 7.97 8.33 3m97X1 TRP 97 HA -0.08 0.07 0.63 -0.75 4.62 4.49 3m97X1 TRP 97 HB2 -0.07 0.25 0.28 -0.04 3.23 3.65 3m97X1 TRP 97 HB3 -0.06 -0.06 0.10 -0.04 3.23 3.17 3m97X1 TRP 97 HD1 -0.11 0.15 -0.18 -0.04 7.22 7.04 3m97X1 TRP 97 HE1 -0.19 -0.14 -0.00 -0.04 10.20 9.82 3m97X1 TRP 97 HE3 -0.08 -0.07 -0.24 -0.04 7.59 7.16 3m97X1 TRP 97 HZ2 -0.49 -0.03 -0.05 -0.04 7.44 6.83 3m97X1 TRP 97 HZ3 -0.09 0.12 -0.27 -0.04 7.13 6.85 3m97X1 TRP 97 HH2 -1.20 0.00 -0.07 -0.04 7.19 5.88 3m97X1 THR 98 H 0.05 0.44 0.06 -0.55 8.28 8.28 3m97X1 THR 98 HA 0.09 0.17 0.64 -0.75 4.39 4.53 3m97X1 THR 98 HB 0.06 0.02 0.16 -0.04 4.32 4.52 3m97X1 THR 98 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 3m97X1 PRO 99 HA 0.13 0.13 0.49 -0.51 4.44 4.68 3m97X1 PRO 99 HB2 0.25 -0.02 0.08 -0.04 2.28 2.54 3m97X1 PRO 99 HB3 0.26 0.07 0.07 -0.04 2.02 2.38 3m97X1 PRO 99 HG2 0.10 0.08 0.06 -0.04 2.03 2.22 3m97X1 PRO 99 HG3 0.09 0.11 0.04 -0.04 2.03 2.24 3m97X1 PRO 99 HD2 0.08 0.09 0.21 -0.04 3.68 4.02 3m97X1 PRO 99 HD3 0.08 0.20 0.17 -0.04 3.65 4.06 3m97X1 GLU 100 H 0.09 0.13 -0.18 -0.55 8.60 8.09 3m97X1 GLU 100 HA -0.19 0.06 0.31 -0.75 4.29 3.71 3m97X1 GLU 100 HB2 0.08 -0.01 0.04 -0.04 2.09 2.16 3m97X1 GLU 100 HB3 0.04 -0.01 0.03 -0.04 1.99 2.00 3m97X1 GLU 100 HG2 0.02 0.04 -0.05 -0.04 2.34 2.32 3m97X1 GLU 100 HG3 -0.01 0.06 -0.27 -0.04 2.34 2.08 3m97X1 ALA 101 H 0.06 0.03 -0.17 -0.55 8.40 7.77 3m97X1 ALA 101 HA 0.05 0.09 0.66 -0.75 4.34 4.39 3m97X1 ALA 101 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 3m97X1 LEU 102 H 0.21 0.60 -0.30 -0.55 8.37 8.35 3m97X1 LEU 102 HA 0.24 0.03 0.18 -0.75 4.35 4.04 3m97X1 LEU 102 HB2 0.08 0.06 0.04 -0.04 1.64 1.78 3m97X1 LEU 102 HB3 -0.01 -0.04 -0.13 -0.04 1.64 1.42 3m97X1 LEU 102 HG 0.28 0.02 -0.15 -0.04 1.64 1.75 3m97X1 LEU 102 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 3m97X1 LEU 102 HD23 -0.61 -0.00 -0.10 -0.04 0.89 0.14 3m97X1 GLN 103 H -0.13 0.61 -0.05 -0.55 8.47 8.35 3m97X1 GLN 103 HA -0.06 0.04 0.55 -0.75 4.36 4.14 3m97X1 GLN 103 HB2 -0.43 -0.05 0.05 -0.04 2.15 1.69 3m97X1 GLN 103 HB3 -0.64 0.00 0.04 -0.04 2.02 1.38 3m97X1 GLN 103 HG2 -2.50 -0.13 -0.05 -0.04 2.40 -0.32 3m97X1 GLN 103 HG3 -0.55 0.21 0.16 -0.04 2.39 2.17 3m97X1 GLN 103 HE21 -0.11 0.01 -0.06 -0.04 6.97 6.76 3m97X1 GLN 103 HE22 -0.29 -0.07 -0.01 -0.04 7.69 7.27 3m97X1 GLU 104 H -0.02 0.45 -0.30 -0.55 8.60 8.19 3m97X1 GLU 104 HA -0.01 0.01 0.15 -0.75 4.29 3.69 3m97X1 GLU 104 HB2 0.09 0.10 0.19 -0.04 2.09 2.43 3m97X1 GLU 104 HB3 0.07 -0.00 -0.04 -0.04 1.99 1.97 3m97X1 GLU 104 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 3m97X1 GLU 104 HG3 -0.05 0.04 0.06 -0.04 2.34 2.35 3m97X1 PHE 105 H 0.32 0.64 -0.06 -0.55 8.34 8.68 3m97X1 PHE 105 HA 0.10 0.01 0.29 -0.75 4.62 4.27 3m97X1 PHE 105 HB2 0.42 0.01 0.06 -0.04 3.15 3.59 3m97X1 PHE 105 HB3 0.18 0.09 0.10 -0.04 3.06 3.39 3m97X1 PHE 105 HD2 -0.05 0.01 -0.06 -0.04 7.28 7.15 3m97X1 PHE 105 HE2 0.04 0.03 -0.02 -0.04 7.38 7.38 3m97X1 PHE 105 HZ 0.13 -0.07 -0.03 -0.04 7.32 7.32 3m97X1 LEU 106 H 0.08 0.53 -0.24 -0.55 8.37 8.20 3m97X1 LEU 106 HA -0.20 0.01 0.26 -0.75 4.35 3.66 3m97X1 LEU 106 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 3m97X1 LEU 106 HB3 0.03 -0.12 0.04 -0.04 1.64 1.55 3m97X1 LEU 106 HG 0.02 0.14 0.02 -0.04 1.64 1.78 3m97X1 LEU 106 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3m97X1 LEU 106 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.61 3m97X1 THR 107 H -0.00 0.42 -0.46 -0.55 8.28 7.69 3m97X1 THR 107 HA -0.00 0.05 0.34 -0.75 4.39 4.02 3m97X1 THR 107 HB 0.01 0.15 0.09 -0.04 4.32 4.52 3m97X1 THR 107 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.05 3m97X1 ASN 108 H -0.04 0.33 -0.33 -0.55 8.53 7.94 3m97X1 ASN 108 HA -0.09 0.27 0.42 -0.75 4.76 4.60 3m97X1 ASN 108 HB2 -0.03 0.15 -0.17 -0.04 2.88 2.79 3m97X1 ASN 108 HB3 -0.01 -0.09 0.10 -0.04 2.79 2.75 3m97X1 ASN 108 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 3m97X1 ASN 108 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 3m97X1 PRO 109 HA -0.33 0.07 0.44 -0.51 4.44 4.11 3m97X1 PRO 109 HB2 -0.08 0.09 0.12 -0.04 2.28 2.36 3m97X1 PRO 109 HB3 -0.46 -0.06 0.04 -0.04 2.02 1.49 3m97X1 PRO 109 HG2 -0.01 0.01 -0.07 -0.04 2.03 1.92 3m97X1 PRO 109 HG3 -0.66 0.04 -0.07 -0.04 2.03 1.29 3m97X1 PRO 109 HD2 -0.13 0.25 -0.17 -0.04 3.68 3.58 3m97X1 PRO 109 HD3 -0.15 0.17 -0.18 -0.04 3.65 3.45 3m97X1 LYS 110 H -0.02 0.22 -0.12 -0.55 8.42 7.94 3m97X1 LYS 110 HA 0.09 0.11 0.41 -0.75 4.32 4.18 3m97X1 LYS 110 HB2 0.00 0.01 0.01 -0.04 1.87 1.84 3m97X1 LYS 110 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 3m97X1 LYS 110 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 3m97X1 LYS 110 HG3 0.03 -0.02 0.01 -0.04 1.46 1.43 3m97X1 LYS 110 HD2 0.08 0.01 -0.02 -0.04 1.69 1.72 3m97X1 LYS 110 HD3 0.06 -0.10 -0.06 -0.04 1.68 1.54 3m97X1 LYS 110 HE2 0.09 0.89 0.01 -0.04 2.99 3.94 3m97X1 LYS 110 HE3 0.04 -0.17 0.07 -0.04 2.99 2.89 3m97X1 ALA 111 H 0.02 0.22 -0.35 -0.55 8.40 7.75 3m97X1 ALA 111 HA 0.04 0.10 0.78 -0.75 4.34 4.51 3m97X1 ALA 111 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 3m97X1 VAL 112 H 0.09 0.44 -0.04 -0.55 8.24 8.18 3m97X1 VAL 112 HA 0.10 0.08 0.47 -0.75 4.13 4.02 3m97X1 VAL 112 HB 0.23 0.05 0.07 -0.04 2.12 2.43 3m97X1 VAL 112 HG13 0.20 -0.04 -0.20 -0.04 0.97 0.88 3m97X1 VAL 112 HG23 0.07 0.08 -0.04 -0.04 0.95 1.02 3m97X1 VAL 113 H 0.25 0.66 -0.06 -0.55 8.24 8.54 3m97X1 VAL 113 HA 0.14 0.19 0.71 -0.75 4.13 4.41 3m97X1 VAL 113 HB 0.33 -0.04 0.13 -0.04 2.12 2.51 3m97X1 VAL 113 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.79 3m97X1 VAL 113 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.82 3m97X1 LYS 114 H 0.09 0.19 -0.15 -0.55 8.42 8.00 3m97X1 LYS 114 HA 0.08 0.24 0.48 -0.75 4.32 4.37 3m97X1 LYS 114 HB2 0.05 -0.03 0.09 -0.04 1.87 1.93 3m97X1 LYS 114 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 3m97X1 LYS 114 HG2 0.04 0.04 0.08 -0.04 1.46 1.59 3m97X1 LYS 114 HG3 0.06 0.16 -0.02 -0.04 1.46 1.63 3m97X1 LYS 114 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 3m97X1 LYS 114 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 3m97X1 LYS 114 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 3m97X1 LYS 114 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 3m97X1 GLY 115 H 0.07 0.19 0.24 -0.55 8.43 8.39 3m97X1 GLY 115 HA2 0.06 0.02 0.31 -0.51 4.01 3.90 3m97X1 GLY 115 HA3 0.06 0.04 0.66 -0.51 4.01 4.26 3m97X1 THR 116 H 0.14 0.66 -0.06 -0.55 8.28 8.47 3m97X1 THR 116 HA 0.16 -0.08 0.50 -0.75 4.39 4.22 3m97X1 THR 116 HB 0.28 0.12 0.10 -0.04 4.32 4.78 3m97X1 THR 116 HG23 0.24 0.04 -0.12 -0.04 1.22 1.34 3m97X1 LYS 117 H 0.17 0.04 0.18 -0.55 8.42 8.26 3m97X1 LYS 117 HA 0.09 0.19 0.51 -0.75 4.32 4.36 3m97X1 LYS 117 HB2 0.14 -0.03 0.12 -0.04 1.87 2.07 3m97X1 LYS 117 HB3 0.09 0.04 0.17 -0.04 1.79 2.04 3m97X1 LYS 117 HG2 0.07 0.05 0.01 -0.04 1.46 1.55 3m97X1 LYS 117 HG3 0.10 -0.07 0.07 -0.04 1.46 1.53 3m97X1 LYS 117 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 3m97X1 LYS 117 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 3m97X1 LYS 117 HE2 0.02 0.16 -0.08 -0.04 2.99 3.04 3m97X1 LYS 117 HE3 0.13 -0.27 0.10 -0.04 2.99 2.91 3m97X1 MET 118 H 0.21 -0.01 -0.28 -0.55 8.47 7.85 3m97X1 MET 118 HA 0.13 0.08 0.53 -0.75 4.52 4.50 3m97X1 MET 118 HB2 0.28 -0.01 0.02 -0.04 2.15 2.40 3m97X1 MET 118 HB3 0.30 -0.02 0.08 -0.04 2.03 2.35 3m97X1 MET 118 HG2 0.16 -0.03 -0.28 -0.04 2.63 2.44 3m97X1 MET 118 HG3 0.14 0.04 -0.17 -0.04 2.56 2.53 3m97X1 MET 118 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.81 3m97X1 ALA 119 H 0.09 0.22 0.08 -0.55 8.40 8.24 3m97X1 ALA 119 HA 0.07 0.13 0.68 -0.75 4.34 4.47 3m97X1 ALA 119 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 3m97X1 PHE 120 H 0.11 0.49 -0.01 -0.55 8.34 8.37 3m97X1 PHE 120 HA -0.03 0.13 0.53 -0.75 4.62 4.48 3m97X1 PHE 120 HB2 -0.03 0.07 -0.14 -0.04 3.15 3.01 3m97X1 PHE 120 HB3 -0.08 -0.01 -0.07 -0.04 3.06 2.86 3m97X1 PHE 120 HD2 -0.10 0.06 -0.03 -0.04 7.28 7.17 3m97X1 PHE 120 HE2 -0.07 0.02 -0.08 -0.04 7.38 7.21 3m97X1 PHE 120 HZ -0.05 0.01 -0.11 -0.04 7.32 7.13 3m97X1 ALA 121 H -0.71 0.15 0.11 -0.55 8.40 7.41 3m97X1 ALA 121 HA -0.22 0.04 0.25 -0.75 4.34 3.65 3m97X1 ALA 121 HB3 -0.29 0.01 0.08 -0.04 1.41 1.18 3m97X1 GLY 122 H -1.53 -0.00 -0.09 -0.55 8.43 6.26 3m97X1 GLY 122 HA2 -0.06 0.11 0.21 -0.51 4.01 3.76 3m97X1 GLY 122 HA3 -0.16 0.34 0.77 -0.51 4.01 4.45 3m97X1 LEU 123 H 0.03 0.86 0.16 -0.55 8.37 8.87 3m97X1 LEU 123 HA 0.03 0.10 0.81 -0.75 4.35 4.53 3m97X1 LEU 123 HB2 0.08 0.05 0.06 -0.04 1.64 1.79 3m97X1 LEU 123 HB3 0.07 -0.13 -0.02 -0.04 1.64 1.52 3m97X1 LEU 123 HG 0.34 0.01 -0.22 -0.04 1.64 1.72 3m97X1 LEU 123 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 3m97X1 LEU 123 HD23 0.19 0.03 -0.04 -0.04 0.89 1.02 3m97X1 PRO 124 HA 0.01 0.18 0.43 -0.51 4.44 4.54 3m97X1 PRO 124 HB2 0.01 0.01 0.00 -0.04 2.28 2.25 3m97X1 PRO 124 HB3 -0.02 0.12 0.08 -0.04 2.02 2.16 3m97X1 PRO 124 HG2 -0.00 -0.09 0.04 -0.04 2.03 1.94 3m97X1 PRO 124 HG3 -0.03 0.06 0.03 -0.04 2.03 2.05 3m97X1 PRO 124 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 3m97X1 PRO 124 HD3 -0.07 0.25 -0.25 -0.04 3.65 3.54 3m97X1 LYS 125 H 0.03 0.10 -0.22 -0.55 8.42 7.78 3m97X1 LYS 125 HA 0.07 0.12 0.47 -0.75 4.32 4.22 3m97X1 LYS 125 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 3m97X1 LYS 125 HB3 0.05 -0.10 0.01 -0.04 1.79 1.71 3m97X1 LYS 125 HG2 0.06 0.04 0.00 -0.04 1.46 1.52 3m97X1 LYS 125 HG3 0.03 0.05 0.01 -0.04 1.46 1.52 3m97X1 LYS 125 HD2 0.02 0.06 0.01 -0.04 1.69 1.75 3m97X1 LYS 125 HD3 0.02 -0.07 0.00 -0.04 1.68 1.59 3m97X1 LYS 125 HE2 0.04 0.04 -0.01 -0.04 2.99 3.03 3m97X1 LYS 125 HE3 0.02 0.03 -0.01 -0.04 2.99 3.00 3m97X1 ILE 126 H 0.09 0.17 0.21 -0.55 8.25 8.17 3m97X1 ILE 126 HA 0.13 0.17 0.19 -0.75 4.18 3.92 3m97X1 ILE 126 HB 0.11 0.12 0.09 -0.04 1.89 2.16 3m97X1 ILE 126 HG12 0.25 -0.07 -0.03 -0.04 1.49 1.60 3m97X1 ILE 126 HG13 0.25 0.05 0.04 -0.04 1.21 1.52 3m97X1 ILE 126 HG23 0.11 -0.01 -0.06 -0.04 0.93 0.92 3m97X1 ILE 126 HD13 0.19 0.01 -0.07 -0.04 0.88 0.97 3m97X1 GLU 127 H 0.05 0.06 -0.15 -0.55 8.60 8.02 3m97X1 GLU 127 HA 0.01 0.10 0.41 -0.75 4.29 4.06 3m97X1 GLU 127 HB2 -0.09 0.05 0.04 -0.04 2.09 2.05 3m97X1 GLU 127 HB3 -0.09 0.04 0.05 -0.04 1.99 1.95 3m97X1 GLU 127 HG2 -0.08 0.03 -0.26 -0.04 2.34 1.99 3m97X1 GLU 127 HG3 -0.24 0.06 -0.06 -0.04 2.34 2.06 3m97X1 ASP 128 H 0.04 0.19 -0.36 -0.55 8.40 7.72 3m97X1 ASP 128 HA 0.02 0.03 0.51 -0.75 4.63 4.43 3m97X1 ASP 128 HB2 0.05 0.17 0.05 -0.04 2.71 2.94 3m97X1 ASP 128 HB3 0.05 0.03 -0.10 -0.04 2.70 2.64 3m97X1 ARG 129 H 0.09 0.48 -0.13 -0.55 8.46 8.35 3m97X1 ARG 129 HA 0.10 0.05 0.53 -0.75 4.34 4.27 3m97X1 ARG 129 HB2 0.22 0.08 0.11 -0.04 1.90 2.26 3m97X1 ARG 129 HB3 0.10 -0.06 -0.01 -0.04 1.80 1.80 3m97X1 ARG 129 HG2 0.07 -0.08 -0.01 -0.04 1.67 1.60 3m97X1 ARG 129 HG3 0.08 0.17 -0.04 -0.04 1.67 1.84 3m97X1 ARG 129 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3m97X1 ARG 129 HD3 0.03 0.25 -0.14 -0.04 3.22 3.32 3m97X1 ALA 130 H 0.19 0.57 -0.08 -0.55 8.40 8.53 3m97X1 ALA 130 HA 0.26 0.03 0.30 -0.75 4.34 4.17 3m97X1 ALA 130 HB3 -0.13 0.01 -0.06 -0.04 1.41 1.19 3m97X1 ASN 131 H 0.05 0.66 -0.17 -0.55 8.53 8.52 3m97X1 ASN 131 HA 0.02 -0.05 0.27 -0.75 4.76 4.25 3m97X1 ASN 131 HB2 0.02 0.11 0.13 -0.04 2.88 3.10 3m97X1 ASN 131 HB3 0.01 -0.07 -0.02 -0.04 2.79 2.66 3m97X1 ASN 131 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.92 3m97X1 ASN 131 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 3m97X1 LEU 132 H 0.07 0.69 -0.17 -0.55 8.37 8.41 3m97X1 LEU 132 HA 0.13 -0.01 0.51 -0.75 4.35 4.22 3m97X1 LEU 132 HB2 0.08 -0.02 0.11 -0.04 1.64 1.77 3m97X1 LEU 132 HB3 0.09 0.14 0.18 -0.04 1.64 2.01 3m97X1 LEU 132 HG 0.10 -0.01 -0.30 -0.04 1.64 1.39 3m97X1 LEU 132 HD13 0.29 -0.02 -0.05 -0.04 0.93 1.10 3m97X1 LEU 132 HD23 0.04 0.00 -0.11 -0.04 0.89 0.77 3m97X1 ILE 133 H 0.12 0.63 -0.19 -0.55 8.25 8.26 3m97X1 ILE 133 HA 0.06 0.00 0.36 -0.75 4.18 3.85 3m97X1 ILE 133 HB 0.22 0.08 0.14 -0.04 1.89 2.28 3m97X1 ILE 133 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.43 3m97X1 ILE 133 HG13 0.09 0.01 -0.03 -0.04 1.21 1.24 3m97X1 ILE 133 HG23 0.13 -0.03 -0.03 -0.04 0.93 0.96 3m97X1 ILE 133 HD13 0.16 0.00 -0.14 -0.04 0.88 0.86 3m97X1 ALA 134 H 0.07 0.51 -0.25 -0.55 8.40 8.19 3m97X1 ALA 134 HA 0.03 0.02 0.16 -0.75 4.34 3.79 3m97X1 ALA 134 HB3 0.03 0.03 -0.01 -0.04 1.41 1.41 3m97X1 TYR 135 H 0.17 0.48 -0.18 -0.55 8.29 8.21 3m97X1 TYR 135 HA -0.04 -0.00 0.53 -0.75 4.56 4.29 3m97X1 TYR 135 HB2 -0.02 -0.01 0.13 -0.04 3.06 3.12 3m97X1 TYR 135 HB3 -0.03 0.20 0.10 -0.04 2.98 3.20 3m97X1 TYR 135 HD2 -0.11 0.02 -0.07 -0.04 7.15 6.95 3m97X1 TYR 135 HE2 -0.36 -0.01 -0.04 -0.04 6.85 6.40 3m97X1 LEU 136 H 0.02 0.57 -0.13 -0.55 8.37 8.28 3m97X1 LEU 136 HA -0.40 0.02 0.28 -0.75 4.35 3.50 3m97X1 LEU 136 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 3m97X1 LEU 136 HB3 -0.14 -0.05 0.05 -0.04 1.64 1.46 3m97X1 LEU 136 HG 0.03 0.11 -0.03 -0.04 1.64 1.71 3m97X1 LEU 136 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3m97X1 LEU 136 HD23 -0.33 0.00 -0.07 -0.04 0.89 0.44 3m97X1 GLU 137 H -0.05 0.60 -0.20 -0.55 8.60 8.40 3m97X1 GLU 137 HA -0.05 -0.03 0.41 -0.75 4.29 3.86 3m97X1 GLU 137 HB2 -0.02 0.22 0.08 -0.04 2.09 2.33 3m97X1 GLU 137 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.88 3m97X1 GLU 137 HG2 0.00 -0.08 0.02 -0.04 2.34 2.25 3m97X1 GLU 137 HG3 0.01 0.20 -0.00 -0.04 2.34 2.51 3m97X1 GLY 138 H -0.16 0.51 -0.44 -0.55 8.43 7.80 3m97X1 GLY 138 HA2 -0.08 0.07 0.64 -0.51 4.01 4.14 3m97X1 GLY 138 HA3 -0.11 -0.01 0.33 -0.51 4.01 3.71 3m97X1 GLN 139 H -0.23 0.53 -0.34 -0.55 8.47 7.87 3m97X1 GLN 139 HA -0.19 0.15 0.88 -0.75 4.36 4.45 3m97X1 GLN 139 HB2 -0.35 0.04 0.28 -0.04 2.15 2.07 3m97X1 GLN 139 HB3 -0.27 -0.04 0.19 -0.04 2.02 1.86 3m97X1 GLN 139 HG2 -0.81 0.16 -0.12 -0.04 2.40 1.59 3m97X1 GLN 139 HG3 -0.91 -0.07 -0.06 -0.04 2.39 1.31 3m97X1 GLN 139 HE21 -0.13 -0.04 -0.04 -0.04 6.97 6.73 3m97X1 GLN 139 HE22 -0.46 0.01 -0.11 -0.04 7.69 7.08 3m97X1 GLN 140 H -0.09 0.24 -0.30 -0.55 8.47 7.78 3m97X1 GLN 140 HA -0.05 0.06 0.58 -0.75 4.36 4.19 3m97X1 GLN 140 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.11 3m97X1 GLN 140 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 3m97X1 GLN 140 HG2 -0.05 0.16 -0.11 -0.04 2.40 2.36 3m97X1 GLN 140 HG3 -0.06 -0.02 -0.10 -0.04 2.39 2.17 3m97X1 GLN 140 HE21 -0.02 -0.05 0.02 -0.04 6.97 6.87 3m97X1 GLN 140 HE22 -0.03 0.01 0.03 -0.04 7.69 7.65