============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 23 0.840 2.387 0.030 21.012 -99.200 -91.000 PHE 30 1.000 13.037 1.470 23.632 -99.200 -91.000 TYR 31 0.840 7.460 0.763 24.324 -99.200 -91.000 TYR 35 0.840 8.328 -7.933 30.964 -99.200 -91.000 TYR 42 0.840 20.169 -9.496 31.455 -99.200 -91.000 HIS 48 0.900 23.255 -16.372 23.783 -99.200 -91.000 TYR 51 0.840 17.927 -18.920 31.982 -99.200 -91.000 PHE 61 1.000 7.791 -13.831 23.165 -99.200 -91.000 PHE 66 1.000 12.928 -15.167 24.461 -99.200 -91.000 HIS 71 0.900 17.722 -12.042 14.808 -99.200 -91.000 TYR 75 0.840 11.203 -10.383 13.876 -99.200 -91.000 TYR 79 0.840 5.007 -13.008 11.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iwyA1 THR 26 HA 0.00 -0.06 0.24 -0.75 4.39 3.82 3iwyA1 THR 26 HB 0.01 -0.10 0.09 -0.04 4.32 4.28 3iwyA1 THR 26 HG23 -0.00 0.00 -0.19 -0.04 1.22 0.99 3iwyA1 LEU 27 H 0.00 0.11 0.11 -0.55 8.37 8.04 3iwyA1 LEU 27 HA 0.04 0.30 0.81 -0.75 4.35 4.74 3iwyA1 LEU 27 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 3iwyA1 LEU 27 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 3iwyA1 LEU 27 HG -0.00 -0.01 -0.11 -0.04 1.64 1.48 3iwyA1 LEU 27 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 3iwyA1 LEU 27 HD23 0.01 0.01 -0.34 -0.04 0.89 0.53 3iwyA1 VAL 28 H 0.07 0.57 0.42 -0.55 8.24 8.75 3iwyA1 VAL 28 HA 0.02 0.17 0.86 -0.75 4.13 4.43 3iwyA1 VAL 28 HB 0.06 -0.02 -0.03 -0.04 2.12 2.08 3iwyA1 VAL 28 HG13 0.04 0.01 -0.17 -0.04 0.97 0.80 3iwyA1 VAL 28 HG23 0.13 0.04 -0.22 -0.04 0.95 0.86 3iwyA1 ARG 29 H 0.04 0.18 0.12 -0.55 8.46 8.25 3iwyA1 ARG 29 HA 0.07 0.31 1.08 -0.75 4.34 5.05 3iwyA1 ARG 29 HB2 0.01 -0.06 -0.10 -0.04 1.90 1.71 3iwyA1 ARG 29 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 3iwyA1 ARG 29 HG2 0.03 0.14 -0.23 -0.04 1.67 1.57 3iwyA1 ARG 29 HG3 0.02 0.22 0.04 -0.04 1.67 1.90 3iwyA1 ARG 29 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 3iwyA1 ARG 29 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 3iwyA1 PRO 30 HA 0.06 0.16 0.50 -0.51 4.44 4.65 3iwyA1 PRO 30 HB2 0.07 0.02 -0.03 -0.04 2.28 2.30 3iwyA1 PRO 30 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.98 3iwyA1 PRO 30 HG2 0.15 0.02 -0.09 -0.04 2.03 2.06 3iwyA1 PRO 30 HG3 0.12 -0.02 -0.08 -0.04 2.03 2.00 3iwyA1 PRO 30 HD2 0.21 0.33 0.19 -0.04 3.68 4.37 3iwyA1 PRO 30 HD3 0.24 0.13 0.15 -0.04 3.65 4.13 3iwyA1 LYS 31 H 0.04 0.68 0.30 -0.55 8.42 8.88 3iwyA1 LYS 31 HA 0.02 0.13 0.55 -0.75 4.32 4.26 3iwyA1 LYS 31 HB2 0.03 0.02 0.17 -0.04 1.87 2.04 3iwyA1 LYS 31 HB3 0.02 -0.06 0.16 -0.04 1.79 1.86 3iwyA1 LYS 31 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 3iwyA1 LYS 31 HG3 0.03 -0.03 -0.19 -0.04 1.46 1.23 3iwyA1 LYS 31 HD2 0.03 0.06 0.12 -0.04 1.69 1.86 3iwyA1 LYS 31 HD3 0.02 -0.10 0.08 -0.04 1.68 1.65 3iwyA1 LYS 31 HE2 0.02 -0.12 0.03 -0.04 2.99 2.87 3iwyA1 LYS 31 HE3 0.02 0.25 -0.03 -0.04 2.99 3.20 3iwyA1 PRO 32 HA 0.01 0.11 0.40 -0.51 4.44 4.45 3iwyA1 PRO 32 HB2 0.00 -0.04 0.12 -0.04 2.28 2.32 3iwyA1 PRO 32 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 3iwyA1 PRO 32 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3iwyA1 PRO 32 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 3iwyA1 PRO 32 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 3iwyA1 PRO 32 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 3iwyA1 LEU 33 H 0.00 0.17 -0.12 -0.55 8.37 7.87 3iwyA1 LEU 33 HA -0.02 0.06 0.35 -0.75 4.35 3.98 3iwyA1 LEU 33 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 3iwyA1 LEU 33 HB3 -0.03 0.04 -0.06 -0.04 1.64 1.55 3iwyA1 LEU 33 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 3iwyA1 LEU 33 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 3iwyA1 LEU 33 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 3iwyA1 LEU 34 H -0.01 0.17 -0.18 -0.55 8.37 7.81 3iwyA1 LEU 34 HA -0.09 0.03 0.43 -0.75 4.35 3.97 3iwyA1 LEU 34 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 3iwyA1 LEU 34 HB3 0.01 0.11 0.12 -0.04 1.64 1.84 3iwyA1 LEU 34 HG -0.05 -0.02 -0.18 -0.04 1.64 1.34 3iwyA1 LEU 34 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.81 3iwyA1 LEU 34 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 3iwyA1 LEU 35 H -0.01 0.52 -0.30 -0.55 8.37 8.04 3iwyA1 LEU 35 HA -0.03 -0.01 0.32 -0.75 4.35 3.88 3iwyA1 LEU 35 HB2 0.03 0.13 -0.05 -0.04 1.64 1.70 3iwyA1 LEU 35 HB3 0.01 0.10 0.09 -0.04 1.64 1.80 3iwyA1 LEU 35 HG 0.03 -0.04 -0.16 -0.04 1.64 1.43 3iwyA1 LEU 35 HD13 0.14 0.03 0.01 -0.04 0.93 1.07 3iwyA1 LEU 35 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3iwyA1 LYS 36 H -0.03 0.60 -0.09 -0.55 8.42 8.35 3iwyA1 LYS 36 HA -0.02 0.02 0.37 -0.75 4.32 3.94 3iwyA1 LYS 36 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 3iwyA1 LYS 36 HB3 -0.04 0.09 0.10 -0.04 1.79 1.90 3iwyA1 LYS 36 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.24 3iwyA1 LYS 36 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 3iwyA1 LYS 36 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 3iwyA1 LYS 36 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3iwyA1 LYS 36 HE2 -0.02 0.03 0.00 -0.04 2.99 2.97 3iwyA1 LYS 36 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3iwyA1 LEU 37 H -0.11 0.43 -0.22 -0.55 8.37 7.93 3iwyA1 LEU 37 HA -0.14 -0.01 0.41 -0.75 4.35 3.86 3iwyA1 LEU 37 HB2 -0.28 -0.00 0.07 -0.04 1.64 1.39 3iwyA1 LEU 37 HB3 -0.23 0.16 0.14 -0.04 1.64 1.66 3iwyA1 LEU 37 HG -1.06 -0.03 -0.04 -0.04 1.64 0.47 3iwyA1 LEU 37 HD13 -0.72 -0.03 -0.10 -0.04 0.93 0.04 3iwyA1 LEU 37 HD23 -0.31 0.01 -0.28 -0.04 0.89 0.26 3iwyA1 LEU 38 H -0.15 0.59 -0.13 -0.55 8.37 8.14 3iwyA1 LEU 38 HA -0.16 -0.03 0.23 -0.75 4.35 3.64 3iwyA1 LEU 38 HB2 -0.25 0.17 0.10 -0.04 1.64 1.61 3iwyA1 LEU 38 HB3 -0.58 -0.09 -0.09 -0.04 1.64 0.84 3iwyA1 LEU 38 HG -0.18 0.20 -0.01 -0.04 1.64 1.61 3iwyA1 LEU 38 HD13 -0.54 -0.02 -0.12 -0.04 0.93 0.21 3iwyA1 LEU 38 HD23 -0.08 -0.03 -0.03 -0.04 0.89 0.71 3iwyA1 LYS 39 H -0.10 0.59 -0.14 -0.55 8.42 8.21 3iwyA1 LYS 39 HA -0.11 0.14 0.48 -0.75 4.32 4.08 3iwyA1 LYS 39 HB2 -0.03 0.08 0.12 -0.04 1.87 2.00 3iwyA1 LYS 39 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.66 3iwyA1 LYS 39 HG2 -0.01 0.28 -0.01 -0.04 1.46 1.68 3iwyA1 LYS 39 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 3iwyA1 LYS 39 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.52 3iwyA1 LYS 39 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 3iwyA1 LYS 39 HE2 0.03 0.19 0.01 -0.04 2.99 3.18 3iwyA1 LYS 39 HE3 0.05 0.04 -0.09 -0.04 2.99 2.95 3iwyA1 SER 40 H -0.02 0.51 -0.23 -0.55 8.46 8.18 3iwyA1 SER 40 HA 0.03 -0.01 0.39 -0.75 4.49 4.14 3iwyA1 SER 40 HB2 0.07 -0.09 0.13 -0.04 3.95 4.01 3iwyA1 SER 40 HB3 0.04 0.08 0.14 -0.04 3.93 4.15 3iwyA1 VAL 41 H 0.02 0.29 -0.64 -0.55 8.24 7.36 3iwyA1 VAL 41 HA 0.08 0.18 0.86 -0.75 4.13 4.50 3iwyA1 VAL 41 HB 0.17 -0.08 0.19 -0.04 2.12 2.35 3iwyA1 VAL 41 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.93 3iwyA1 VAL 41 HG23 0.16 0.04 0.05 -0.04 0.95 1.17 3iwyA1 GLY 42 H 0.01 0.72 -0.06 -0.55 8.43 8.56 3iwyA1 GLY 42 HA2 0.07 -0.02 0.29 -0.51 4.01 3.84 3iwyA1 GLY 42 HA3 0.17 0.12 0.57 -0.51 4.01 4.36 3iwyA1 ALA 43 H -0.40 0.29 -0.19 -0.55 8.40 7.56 3iwyA1 ALA 43 HA -0.02 -0.05 0.48 -0.75 4.34 4.01 3iwyA1 ALA 43 HB3 -0.85 -0.02 -0.17 -0.04 1.41 0.34 3iwyA1 GLN 44 H 0.12 -0.08 0.18 -0.55 8.47 8.15 3iwyA1 GLN 44 HA 0.04 0.34 1.10 -0.75 4.36 5.09 3iwyA1 GLN 44 HB2 0.04 0.10 -0.10 -0.04 2.15 2.15 3iwyA1 GLN 44 HB3 0.03 -0.09 0.05 -0.04 2.02 1.97 3iwyA1 GLN 44 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.35 3iwyA1 GLN 44 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 3iwyA1 GLN 44 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 3iwyA1 GLN 44 HE22 0.01 -0.07 0.06 -0.04 7.69 7.65 3iwyA1 LYS 45 H 0.01 -0.05 0.15 -0.55 8.42 7.97 3iwyA1 LYS 45 HA -0.07 0.08 0.51 -0.75 4.32 4.08 3iwyA1 LYS 45 HB2 -0.44 0.05 0.11 -0.04 1.87 1.55 3iwyA1 LYS 45 HB3 -0.30 -0.19 0.24 -0.04 1.79 1.50 3iwyA1 LYS 45 HG2 -0.09 0.01 0.11 -0.04 1.46 1.46 3iwyA1 LYS 45 HG3 -0.05 -0.04 0.13 -0.04 1.46 1.45 3iwyA1 LYS 45 HD2 -0.13 0.02 0.10 -0.04 1.69 1.63 3iwyA1 LYS 45 HD3 -0.13 0.02 0.09 -0.04 1.68 1.61 3iwyA1 LYS 45 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 3iwyA1 LYS 45 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 3iwyA1 ASP 46 H -0.14 0.05 0.17 -0.55 8.40 7.94 3iwyA1 ASP 46 HA 0.02 0.29 0.89 -0.75 4.63 5.08 3iwyA1 ASP 46 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 3iwyA1 ASP 46 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 3iwyA1 THR 47 H -0.36 0.01 0.10 -0.55 8.28 7.49 3iwyA1 THR 47 HA -0.07 0.36 0.97 -0.75 4.39 4.90 3iwyA1 THR 47 HB -0.06 0.00 -0.03 -0.04 4.32 4.19 3iwyA1 THR 47 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 3iwyA1 TYR 48 H 0.11 0.64 0.36 -0.55 8.29 8.85 3iwyA1 TYR 48 HA 0.05 0.11 0.89 -0.75 4.56 4.86 3iwyA1 TYR 48 HB2 0.08 0.03 -0.06 -0.04 3.06 3.06 3iwyA1 TYR 48 HB3 0.11 -0.09 0.08 -0.04 2.98 3.04 3iwyA1 TYR 48 HD2 0.10 0.00 -0.16 -0.04 7.15 7.05 3iwyA1 TYR 48 HE2 -0.02 0.00 -0.20 -0.04 6.85 6.60 3iwyA1 THR 49 H 0.18 0.09 0.19 -0.55 8.28 8.19 3iwyA1 THR 49 HA 0.09 0.57 0.96 -0.75 4.39 5.26 3iwyA1 THR 49 HB 0.06 0.02 0.20 -0.04 4.32 4.56 3iwyA1 THR 49 HG23 0.05 0.06 0.01 -0.04 1.22 1.30 3iwyA1 MET 50 H 0.09 0.34 0.18 -0.55 8.47 8.53 3iwyA1 MET 50 HA 0.14 0.11 0.43 -0.75 4.52 4.45 3iwyA1 MET 50 HB2 0.09 0.05 0.16 -0.04 2.15 2.40 3iwyA1 MET 50 HB3 0.17 0.02 -0.02 -0.04 2.03 2.16 3iwyA1 MET 50 HG2 0.12 0.05 -0.01 -0.04 2.63 2.74 3iwyA1 MET 50 HG3 0.13 0.04 0.01 -0.04 2.56 2.70 3iwyA1 MET 50 HE3 0.35 0.02 -0.03 -0.04 2.10 2.39 3iwyA1 LYS 51 H 0.09 0.11 -0.21 -0.55 8.42 7.85 3iwyA1 LYS 51 HA 0.08 0.11 0.33 -0.75 4.32 4.09 3iwyA1 LYS 51 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 3iwyA1 LYS 51 HB3 0.04 0.01 0.03 -0.04 1.79 1.82 3iwyA1 LYS 51 HG2 0.03 0.00 -0.02 -0.04 1.46 1.43 3iwyA1 LYS 51 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 3iwyA1 LYS 51 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 3iwyA1 LYS 51 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3iwyA1 LYS 51 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3iwyA1 LYS 51 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 3iwyA1 GLU 52 H 0.12 0.16 -0.45 -0.55 8.60 7.88 3iwyA1 GLU 52 HA 0.05 0.09 0.25 -0.75 4.29 3.93 3iwyA1 GLU 52 HB2 0.25 0.01 0.19 -0.04 2.09 2.50 3iwyA1 GLU 52 HB3 0.38 0.07 -0.00 -0.04 1.99 2.40 3iwyA1 GLU 52 HG2 0.10 0.07 0.02 -0.04 2.34 2.49 3iwyA1 GLU 52 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.29 3iwyA1 VAL 53 H 0.15 0.44 -0.09 -0.55 8.24 8.19 3iwyA1 VAL 53 HA 0.04 0.05 0.36 -0.75 4.13 3.82 3iwyA1 VAL 53 HB 0.11 0.07 0.09 -0.04 2.12 2.34 3iwyA1 VAL 53 HG13 0.05 0.00 -0.17 -0.04 0.97 0.82 3iwyA1 VAL 53 HG23 0.09 0.04 -0.09 -0.04 0.95 0.95 3iwyA1 LEU 54 H 0.10 0.52 -0.27 -0.55 8.37 8.17 3iwyA1 LEU 54 HA 0.04 0.02 0.27 -0.75 4.35 3.93 3iwyA1 LEU 54 HB2 0.08 0.06 0.09 -0.04 1.64 1.82 3iwyA1 LEU 54 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 3iwyA1 LEU 54 HG 0.08 0.16 0.06 -0.04 1.64 1.91 3iwyA1 LEU 54 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 3iwyA1 LEU 54 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 3iwyA1 PHE 55 H 0.16 0.52 -0.14 -0.55 8.34 8.33 3iwyA1 PHE 55 HA -0.06 0.01 0.50 -0.75 4.62 4.32 3iwyA1 PHE 55 HB2 -0.11 0.01 0.12 -0.04 3.15 3.13 3iwyA1 PHE 55 HB3 -0.26 0.09 0.17 -0.04 3.06 3.01 3iwyA1 PHE 55 HD2 -0.52 0.01 -0.08 -0.04 7.28 6.65 3iwyA1 PHE 55 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.18 3iwyA1 PHE 55 HZ -0.07 0.01 -0.02 -0.04 7.32 7.20 3iwyA1 TYR 56 H 0.14 0.58 -0.05 -0.55 8.29 8.41 3iwyA1 TYR 56 HA -0.06 0.07 0.52 -0.75 4.56 4.34 3iwyA1 TYR 56 HB2 -0.05 0.06 0.17 -0.04 3.06 3.20 3iwyA1 TYR 56 HB3 -0.04 0.01 0.01 -0.04 2.98 2.92 3iwyA1 TYR 56 HD2 0.00 0.09 -0.04 -0.04 7.15 7.16 3iwyA1 TYR 56 HE2 0.14 0.01 -0.07 -0.04 6.85 6.90 3iwyA1 LEU 57 H 0.09 0.74 -0.02 -0.55 8.37 8.63 3iwyA1 LEU 57 HA 0.00 -0.02 0.42 -0.75 4.35 4.00 3iwyA1 LEU 57 HB2 0.00 0.03 0.06 -0.04 1.64 1.68 3iwyA1 LEU 57 HB3 0.03 0.09 0.08 -0.04 1.64 1.81 3iwyA1 LEU 57 HG 0.05 -0.02 -0.19 -0.04 1.64 1.44 3iwyA1 LEU 57 HD13 -0.22 -0.02 -0.02 -0.04 0.93 0.63 3iwyA1 LEU 57 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 3iwyA1 GLY 58 H -0.04 0.55 -0.35 -0.55 8.43 8.05 3iwyA1 GLY 58 HA2 0.02 -0.03 0.33 -0.51 4.01 3.81 3iwyA1 GLY 58 HA3 -0.07 0.05 0.33 -0.51 4.01 3.81 3iwyA1 GLN 59 H -0.21 0.58 -0.07 -0.55 8.47 8.23 3iwyA1 GLN 59 HA -0.15 -0.03 0.50 -0.75 4.36 3.93 3iwyA1 GLN 59 HB2 -0.11 0.14 0.26 -0.04 2.15 2.39 3iwyA1 GLN 59 HB3 -0.10 -0.02 0.06 -0.04 2.02 1.91 3iwyA1 GLN 59 HG2 -0.93 0.07 0.12 -0.04 2.40 1.62 3iwyA1 GLN 59 HG3 -1.11 -0.04 -0.01 -0.04 2.39 1.20 3iwyA1 GLN 59 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.87 3iwyA1 GLN 59 HE22 -0.07 0.06 0.02 -0.04 7.69 7.66 3iwyA1 TYR 60 H 0.13 0.67 -0.07 -0.55 8.29 8.46 3iwyA1 TYR 60 HA -0.02 0.05 0.53 -0.75 4.56 4.37 3iwyA1 TYR 60 HB2 -0.02 0.09 0.04 -0.04 3.06 3.13 3iwyA1 TYR 60 HB3 -0.03 0.10 0.12 -0.04 2.98 3.13 3iwyA1 TYR 60 HD2 -0.03 0.08 -0.19 -0.04 7.15 6.97 3iwyA1 TYR 60 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 3iwyA1 ILE 61 H 0.19 0.58 -0.09 -0.55 8.25 8.39 3iwyA1 ILE 61 HA 0.06 -0.02 0.52 -0.75 4.18 3.99 3iwyA1 ILE 61 HB 0.09 0.15 0.11 -0.04 1.89 2.20 3iwyA1 ILE 61 HG12 0.19 -0.09 -0.04 -0.04 1.49 1.51 3iwyA1 ILE 61 HG13 0.20 0.22 0.07 -0.04 1.21 1.66 3iwyA1 ILE 61 HG23 0.11 -0.03 -0.16 -0.04 0.93 0.81 3iwyA1 ILE 61 HD13 0.23 -0.03 -0.13 -0.04 0.88 0.92 3iwyA1 MET 62 H 0.02 0.60 -0.12 -0.55 8.47 8.42 3iwyA1 MET 62 HA 0.24 -0.01 0.48 -0.75 4.52 4.48 3iwyA1 MET 62 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 3iwyA1 MET 62 HB3 -0.03 0.08 0.21 -0.04 2.03 2.25 3iwyA1 MET 62 HG2 0.01 0.06 -0.27 -0.04 2.63 2.39 3iwyA1 MET 62 HG3 0.06 -0.05 0.03 -0.04 2.56 2.56 3iwyA1 MET 62 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 3iwyA1 THR 63 H -0.06 0.66 -0.04 -0.55 8.28 8.30 3iwyA1 THR 63 HA -0.04 0.00 0.23 -0.75 4.39 3.83 3iwyA1 THR 63 HB -0.07 -0.05 0.04 -0.04 4.32 4.20 3iwyA1 THR 63 HG23 -0.03 0.02 0.08 -0.04 1.22 1.25 3iwyA1 LYS 64 H -0.22 0.45 -0.09 -0.55 8.42 8.00 3iwyA1 LYS 64 HA -0.15 0.06 0.55 -0.75 4.32 4.02 3iwyA1 LYS 64 HB2 -0.37 0.08 0.08 -0.04 1.87 1.62 3iwyA1 LYS 64 HB3 -0.22 -0.05 0.05 -0.04 1.79 1.53 3iwyA1 LYS 64 HG2 -0.25 -0.01 0.00 -0.04 1.46 1.16 3iwyA1 LYS 64 HG3 -0.57 0.08 0.08 -0.04 1.46 1.01 3iwyA1 LYS 64 HD2 -0.47 -0.03 0.01 -0.04 1.69 1.16 3iwyA1 LYS 64 HD3 -0.74 -0.06 -0.01 -0.04 1.68 0.84 3iwyA1 LYS 64 HE2 -0.14 0.05 0.02 -0.04 2.99 2.88 3iwyA1 LYS 64 HE3 -0.13 0.01 0.03 -0.04 2.99 2.86 3iwyA1 ARG 65 H -0.10 0.19 -0.60 -0.55 8.46 7.39 3iwyA1 ARG 65 HA -0.38 -0.02 0.38 -0.75 4.34 3.56 3iwyA1 ARG 65 HB2 -0.18 0.17 -0.22 -0.04 1.90 1.62 3iwyA1 ARG 65 HB3 -0.38 -0.10 0.22 -0.04 1.80 1.50 3iwyA1 ARG 65 HG2 -0.14 -0.11 0.05 -0.04 1.67 1.43 3iwyA1 ARG 65 HG3 -0.07 0.33 -0.04 -0.04 1.67 1.85 3iwyA1 ARG 65 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 3iwyA1 ARG 65 HD3 -0.09 0.03 -0.04 -0.04 3.22 3.07 3iwyA1 LEU 66 H -0.10 0.41 0.12 -0.55 8.37 8.25 3iwyA1 LEU 66 HA -0.09 0.20 0.48 -0.75 4.35 4.19 3iwyA1 LEU 66 HB2 0.00 -0.07 0.03 -0.04 1.64 1.56 3iwyA1 LEU 66 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.52 3iwyA1 LEU 66 HG -0.10 0.02 -0.12 -0.04 1.64 1.40 3iwyA1 LEU 66 HD13 0.14 -0.05 -0.08 -0.04 0.93 0.90 3iwyA1 LEU 66 HD23 -0.04 0.06 -0.07 -0.04 0.89 0.80 3iwyA1 TYR 67 H -0.34 0.04 -0.26 -0.55 8.29 7.18 3iwyA1 TYR 67 HA -0.26 0.10 0.69 -0.75 4.56 4.33 3iwyA1 TYR 67 HB2 -0.16 0.17 0.06 -0.04 3.06 3.09 3iwyA1 TYR 67 HB3 -0.14 -0.08 -0.01 -0.04 2.98 2.71 3iwyA1 TYR 67 HD2 -0.07 0.03 -0.39 -0.04 7.15 6.68 3iwyA1 TYR 67 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 3iwyA1 ASP 68 H -0.19 0.65 0.23 -0.55 8.40 8.54 3iwyA1 ASP 68 HA 0.09 0.09 0.60 -0.75 4.63 4.65 3iwyA1 ASP 68 HB2 -0.34 0.05 0.08 -0.04 2.71 2.46 3iwyA1 ASP 68 HB3 -0.16 0.33 0.20 -0.04 2.70 3.03 3iwyA1 GLU 69 H 0.03 0.25 0.15 -0.55 8.60 8.48 3iwyA1 GLU 69 HA 0.18 0.10 0.35 -0.75 4.29 4.17 3iwyA1 GLU 69 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 3iwyA1 GLU 69 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 3iwyA1 GLU 69 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 3iwyA1 GLU 69 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.31 3iwyA1 LYS 70 H 0.04 0.02 -0.32 -0.55 8.42 7.60 3iwyA1 LYS 70 HA 0.02 0.19 0.60 -0.75 4.32 4.38 3iwyA1 LYS 70 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 3iwyA1 LYS 70 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 3iwyA1 LYS 70 HG2 0.02 0.05 -0.09 -0.04 1.46 1.40 3iwyA1 LYS 70 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.37 3iwyA1 LYS 70 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.65 3iwyA1 LYS 70 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 3iwyA1 LYS 70 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 3iwyA1 LYS 70 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3iwyA1 GLN 71 H -0.02 0.17 -0.38 -0.55 8.47 7.69 3iwyA1 GLN 71 HA -0.04 0.12 0.69 -0.75 4.36 4.37 3iwyA1 GLN 71 HB2 -0.15 -0.02 0.17 -0.04 2.15 2.11 3iwyA1 GLN 71 HB3 -0.27 -0.06 0.12 -0.04 2.02 1.77 3iwyA1 GLN 71 HG2 -0.01 -0.03 -0.46 -0.04 2.40 1.87 3iwyA1 GLN 71 HG3 -0.02 -0.01 -0.05 -0.04 2.39 2.28 3iwyA1 GLN 71 HE21 0.04 -0.03 0.03 -0.04 6.97 6.97 3iwyA1 GLN 71 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 3iwyA1 GLN 72 H -0.03 0.18 -0.02 -0.55 8.47 8.05 3iwyA1 GLN 72 HA -0.02 0.34 0.18 -0.75 4.36 4.11 3iwyA1 GLN 72 HB2 -0.07 -0.06 0.03 -0.04 2.15 2.01 3iwyA1 GLN 72 HB3 -0.27 0.00 0.03 -0.04 2.02 1.75 3iwyA1 GLN 72 HG2 0.07 0.21 -0.09 -0.04 2.40 2.55 3iwyA1 GLN 72 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 3iwyA1 GLN 72 HE21 0.06 -0.06 0.02 -0.04 6.97 6.95 3iwyA1 GLN 72 HE22 0.08 0.35 0.12 -0.04 7.69 8.20 3iwyA1 HIS 73 H -0.13 0.03 -0.25 -0.55 8.41 7.51 3iwyA1 HIS 73 HA -0.09 0.17 0.63 -0.75 4.63 4.59 3iwyA1 HIS 73 HB2 -0.03 -0.18 0.11 -0.04 3.26 3.12 3iwyA1 HIS 73 HB3 -0.04 0.07 0.05 -0.04 3.20 3.23 3iwyA1 HIS 73 HD2 -0.03 0.00 -0.02 -0.04 6.97 6.88 3iwyA1 HIS 73 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 3iwyA1 ILE 74 H -0.48 0.51 -0.17 -0.55 8.25 7.56 3iwyA1 ILE 74 HA -0.32 0.09 0.90 -0.75 4.18 4.09 3iwyA1 ILE 74 HB -0.48 0.08 0.18 -0.04 1.89 1.63 3iwyA1 ILE 74 HG12 -0.23 -0.03 -0.04 -0.04 1.49 1.14 3iwyA1 ILE 74 HG13 -0.69 -0.11 -0.01 -0.04 1.21 0.35 3iwyA1 ILE 74 HG23 -0.56 0.00 -0.15 -0.04 0.93 0.19 3iwyA1 ILE 74 HD13 -0.11 -0.00 0.00 -0.04 0.88 0.73 3iwyA1 VAL 75 H -0.57 0.65 0.37 -0.55 8.24 8.14 3iwyA1 VAL 75 HA -0.32 0.16 0.59 -0.75 4.13 3.80 3iwyA1 VAL 75 HB -1.42 -0.06 -0.00 -0.04 2.12 0.59 3iwyA1 VAL 75 HG13 -0.12 -0.02 -0.32 -0.04 0.97 0.48 3iwyA1 VAL 75 HG23 -0.35 0.01 -0.22 -0.04 0.95 0.35 3iwyA1 TYR 76 H -0.14 0.99 0.20 -0.55 8.29 8.78 3iwyA1 TYR 76 HA -0.04 0.12 1.01 -0.75 4.56 4.90 3iwyA1 TYR 76 HB2 -0.06 0.16 0.27 -0.04 3.06 3.39 3iwyA1 TYR 76 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.01 3iwyA1 TYR 76 HD2 -0.05 0.09 0.00 -0.04 7.15 7.15 3iwyA1 TYR 76 HE2 -0.04 -0.06 -0.03 -0.04 6.85 6.68 3iwyA1 CYS 77 H 0.14 0.29 -0.21 -0.55 8.50 8.17 3iwyA1 CYS 77 HA 0.09 0.24 0.66 -0.75 4.58 4.82 3iwyA1 CYS 77 HB2 0.12 -0.21 -0.05 -0.04 2.97 2.80 3iwyA1 CYS 77 HB3 0.16 0.00 -0.23 -0.04 2.97 2.86 3iwyA1 SER 78 H 0.10 0.22 -0.09 -0.55 8.46 8.14 3iwyA1 SER 78 HA 0.06 -0.05 0.56 -0.75 4.49 4.31 3iwyA1 SER 78 HB2 0.05 0.07 0.16 -0.04 3.95 4.18 3iwyA1 SER 78 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 3iwyA1 ASN 79 H 0.03 0.08 0.15 -0.55 8.53 8.25 3iwyA1 ASN 79 HA 0.02 -0.01 0.30 -0.75 4.76 4.31 3iwyA1 ASN 79 HB2 0.01 -0.06 -0.16 -0.04 2.88 2.63 3iwyA1 ASN 79 HB3 0.01 0.19 -0.13 -0.04 2.79 2.81 3iwyA1 ASN 79 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 3iwyA1 ASN 79 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 3iwyA1 ASP 80 H 0.04 0.21 0.04 -0.55 8.40 8.14 3iwyA1 ASP 80 HA 0.05 0.15 0.79 -0.75 4.63 4.86 3iwyA1 ASP 80 HB2 0.05 0.32 -0.54 -0.04 2.71 2.50 3iwyA1 ASP 80 HB3 0.07 -0.00 -0.16 -0.04 2.70 2.57 3iwyA1 LEU 81 H 0.06 0.26 0.13 -0.55 8.37 8.27 3iwyA1 LEU 81 HA -0.01 0.06 0.46 -0.75 4.35 4.10 3iwyA1 LEU 81 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 3iwyA1 LEU 81 HB3 0.02 0.02 0.09 -0.04 1.64 1.72 3iwyA1 LEU 81 HG -0.18 -0.01 -0.27 -0.04 1.64 1.14 3iwyA1 LEU 81 HD13 -0.05 0.02 0.04 -0.04 0.93 0.90 3iwyA1 LEU 81 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.73 3iwyA1 LEU 82 H 0.01 0.14 -0.29 -0.55 8.37 7.68 3iwyA1 LEU 82 HA -0.34 0.08 0.39 -0.75 4.35 3.73 3iwyA1 LEU 82 HB2 -0.21 0.03 -0.00 -0.04 1.64 1.41 3iwyA1 LEU 82 HB3 0.05 0.04 -0.01 -0.04 1.64 1.67 3iwyA1 LEU 82 HG -0.15 0.03 -0.34 -0.04 1.64 1.15 3iwyA1 LEU 82 HD13 -1.18 -0.01 -0.01 -0.04 0.93 -0.31 3iwyA1 LEU 82 HD23 0.16 0.01 -0.14 -0.04 0.89 0.88 3iwyA1 GLY 83 H 0.03 0.23 -0.18 -0.55 8.43 7.96 3iwyA1 GLY 83 HA2 0.10 0.19 0.54 -0.51 4.01 4.33 3iwyA1 GLY 83 HA3 0.07 0.11 0.27 -0.51 4.01 3.95 3iwyA1 ASP 84 H 0.01 0.32 -0.16 -0.55 8.40 8.02 3iwyA1 ASP 84 HA 0.03 0.04 0.36 -0.75 4.63 4.30 3iwyA1 ASP 84 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 3iwyA1 ASP 84 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.65 3iwyA1 LEU 85 H -0.03 0.46 -0.13 -0.55 8.37 8.13 3iwyA1 LEU 85 HA 0.04 0.12 0.61 -0.75 4.35 4.36 3iwyA1 LEU 85 HB2 0.02 -0.06 0.02 -0.04 1.64 1.58 3iwyA1 LEU 85 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.52 3iwyA1 LEU 85 HG 0.04 0.05 -0.20 -0.04 1.64 1.48 3iwyA1 LEU 85 HD13 -0.14 -0.03 -0.17 -0.04 0.93 0.55 3iwyA1 LEU 85 HD23 -0.33 0.08 0.10 -0.04 0.89 0.70 3iwyA1 PHE 86 H 0.11 0.44 -0.11 -0.55 8.34 8.24 3iwyA1 PHE 86 HA -0.08 0.13 0.65 -0.75 4.62 4.57 3iwyA1 PHE 86 HB2 -0.06 0.24 0.15 -0.04 3.15 3.44 3iwyA1 PHE 86 HB3 -0.13 -0.08 -0.04 -0.04 3.06 2.77 3iwyA1 PHE 86 HD2 -0.44 0.01 -0.22 -0.04 7.28 6.59 3iwyA1 PHE 86 HE2 -0.47 -0.03 -0.15 -0.04 7.38 6.70 3iwyA1 PHE 86 HZ -0.21 -0.04 -0.10 -0.04 7.32 6.93 3iwyA1 GLY 87 H 0.11 0.42 -0.29 -0.55 8.43 8.13 3iwyA1 GLY 87 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 3iwyA1 GLY 87 HA3 0.04 0.06 0.39 -0.51 4.01 3.99 3iwyA1 VAL 88 H 0.14 0.21 -0.10 -0.55 8.24 7.93 3iwyA1 VAL 88 HA 0.08 0.16 0.71 -0.75 4.13 4.32 3iwyA1 VAL 88 HB 0.12 -0.03 0.09 -0.04 2.12 2.26 3iwyA1 VAL 88 HG13 0.04 0.03 -0.19 -0.04 0.97 0.81 3iwyA1 VAL 88 HG23 0.22 -0.04 -0.23 -0.04 0.95 0.85 3iwyA1 PRO 89 HA 0.12 0.17 0.39 -0.51 4.44 4.62 3iwyA1 PRO 89 HB2 0.07 -0.02 0.12 -0.04 2.28 2.42 3iwyA1 PRO 89 HB3 0.06 0.01 0.03 -0.04 2.02 2.08 3iwyA1 PRO 89 HG2 0.08 0.04 -0.09 -0.04 2.03 2.02 3iwyA1 PRO 89 HG3 0.05 0.05 0.03 -0.04 2.03 2.13 3iwyA1 PRO 89 HD2 0.10 0.12 0.17 -0.04 3.68 4.02 3iwyA1 PRO 89 HD3 0.07 0.17 0.17 -0.04 3.65 4.03 3iwyA1 SER 90 H 0.18 0.28 -0.13 -0.55 8.46 8.25 3iwyA1 SER 90 HA 0.12 0.18 0.43 -0.75 4.49 4.47 3iwyA1 SER 90 HB2 0.11 0.07 0.19 -0.04 3.95 4.29 3iwyA1 SER 90 HB3 0.23 0.05 0.05 -0.04 3.93 4.22 3iwyA1 PHE 91 H -0.20 0.62 0.36 -0.55 8.34 8.57 3iwyA1 PHE 91 HA 0.04 0.05 0.31 -0.75 4.62 4.26 3iwyA1 PHE 91 HB2 0.04 -0.08 0.13 -0.04 3.15 3.20 3iwyA1 PHE 91 HB3 0.07 0.22 0.04 -0.04 3.06 3.34 3iwyA1 PHE 91 HD2 0.11 0.01 -0.44 -0.04 7.28 6.93 3iwyA1 PHE 91 HE2 0.09 0.00 -0.23 -0.04 7.38 7.20 3iwyA1 PHE 91 HZ 0.09 0.02 -0.17 -0.04 7.32 7.23 3iwyA1 SER 92 H 0.26 0.21 0.20 -0.55 8.46 8.59 3iwyA1 SER 92 HA -0.08 0.40 1.18 -0.75 4.49 5.23 3iwyA1 SER 92 HB2 0.09 0.08 -0.07 -0.04 3.95 4.01 3iwyA1 SER 92 HB3 0.12 -0.01 0.07 -0.04 3.93 4.07 3iwyA1 VAL 93 H 0.07 0.86 0.33 -0.55 8.24 8.95 3iwyA1 VAL 93 HA 0.24 0.09 0.19 -0.75 4.13 3.90 3iwyA1 VAL 93 HB 0.10 0.00 0.11 -0.04 2.12 2.29 3iwyA1 VAL 93 HG13 0.04 0.07 -0.01 -0.04 0.97 1.03 3iwyA1 VAL 93 HG23 0.08 0.00 0.04 -0.04 0.95 1.04 3iwyA1 LYS 94 H 0.12 0.01 -0.61 -0.55 8.42 7.39 3iwyA1 LYS 94 HA 0.02 0.14 0.45 -0.75 4.32 4.19 3iwyA1 LYS 94 HB2 -0.01 -0.01 -0.00 -0.04 1.87 1.81 3iwyA1 LYS 94 HB3 -0.08 0.02 0.10 -0.04 1.79 1.78 3iwyA1 LYS 94 HG2 -0.12 0.05 -0.00 -0.04 1.46 1.34 3iwyA1 LYS 94 HG3 -0.10 -0.06 -0.06 -0.04 1.46 1.20 3iwyA1 LYS 94 HD2 -0.38 -0.02 -0.03 -0.04 1.69 1.21 3iwyA1 LYS 94 HD3 -0.21 0.03 -0.01 -0.04 1.68 1.44 3iwyA1 LYS 94 HE2 -0.32 0.03 -0.02 -0.04 2.99 2.64 3iwyA1 LYS 94 HE3 -1.25 -0.06 -0.02 -0.04 2.99 1.62 3iwyA1 GLU 95 H 0.15 0.67 -0.28 -0.55 8.60 8.59 3iwyA1 GLU 95 HA 0.03 0.11 0.44 -0.75 4.29 4.11 3iwyA1 GLU 95 HB2 0.13 0.17 0.26 -0.04 2.09 2.61 3iwyA1 GLU 95 HB3 0.04 -0.15 0.17 -0.04 1.99 2.01 3iwyA1 GLU 95 HG2 0.04 0.04 -0.00 -0.04 2.34 2.37 3iwyA1 GLU 95 HG3 0.08 -0.05 0.01 -0.04 2.34 2.34 3iwyA1 HIS 96 H 0.04 0.42 0.05 -0.55 8.41 8.38 3iwyA1 HIS 96 HA -0.03 0.11 0.19 -0.75 4.63 4.15 3iwyA1 HIS 96 HB2 0.08 -0.02 0.14 -0.04 3.26 3.42 3iwyA1 HIS 96 HB3 0.22 0.00 0.02 -0.04 3.20 3.41 3iwyA1 HIS 96 HD2 0.03 0.08 -0.18 -0.04 6.97 6.85 3iwyA1 HIS 96 HE1 0.05 -0.01 0.01 -0.04 7.75 7.75 3iwyA1 ARG 97 H 0.09 0.11 -0.07 -0.55 8.46 8.05 3iwyA1 ARG 97 HA 0.09 0.07 0.35 -0.75 4.34 4.10 3iwyA1 ARG 97 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 3iwyA1 ARG 97 HB3 0.00 -0.03 0.04 -0.04 1.80 1.78 3iwyA1 ARG 97 HG2 -0.04 0.03 -0.19 -0.04 1.67 1.43 3iwyA1 ARG 97 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 3iwyA1 ARG 97 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.19 3iwyA1 ARG 97 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 3iwyA1 LYS 98 H -0.02 0.07 -0.16 -0.55 8.42 7.76 3iwyA1 LYS 98 HA -0.11 0.08 0.55 -0.75 4.32 4.08 3iwyA1 LYS 98 HB2 -0.05 0.05 0.12 -0.04 1.87 1.94 3iwyA1 LYS 98 HB3 -0.11 0.07 0.05 -0.04 1.79 1.77 3iwyA1 LYS 98 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.33 3iwyA1 LYS 98 HG3 -0.00 0.00 0.05 -0.04 1.46 1.46 3iwyA1 LYS 98 HD2 -0.03 0.05 0.02 -0.04 1.69 1.69 3iwyA1 LYS 98 HD3 -0.06 0.02 0.03 -0.04 1.68 1.63 3iwyA1 LYS 98 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 3iwyA1 LYS 98 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3iwyA1 ILE 99 H -0.12 0.57 -0.15 -0.55 8.25 7.99 3iwyA1 ILE 99 HA -0.54 0.03 0.34 -0.75 4.18 3.26 3iwyA1 ILE 99 HB -0.21 0.11 0.09 -0.04 1.89 1.84 3iwyA1 ILE 99 HG12 -0.41 -0.02 -0.08 -0.04 1.49 0.94 3iwyA1 ILE 99 HG13 -0.14 -0.05 -0.03 -0.04 1.21 0.94 3iwyA1 ILE 99 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.41 3iwyA1 ILE 99 HD13 0.26 -0.02 -0.21 -0.04 0.88 0.87 3iwyA1 TYR 100 H -0.17 0.62 0.01 -0.55 8.29 8.21 3iwyA1 TYR 100 HA -0.16 0.02 0.51 -0.75 4.56 4.17 3iwyA1 TYR 100 HB2 -0.22 0.05 0.13 -0.04 3.06 2.98 3iwyA1 TYR 100 HB3 -0.38 -0.03 0.03 -0.04 2.98 2.55 3iwyA1 TYR 100 HD2 0.01 0.00 -0.05 -0.04 7.15 7.07 3iwyA1 TYR 100 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.72 3iwyA1 THR 101 H -0.23 0.52 -0.19 -0.55 8.28 7.83 3iwyA1 THR 101 HA -0.47 -0.02 0.35 -0.75 4.39 3.49 3iwyA1 THR 101 HB -0.18 0.07 0.19 -0.04 4.32 4.36 3iwyA1 THR 101 HG23 -0.09 -0.01 -0.01 -0.04 1.22 1.07 3iwyA1 MET 102 H -0.35 0.67 -0.04 -0.55 8.47 8.20 3iwyA1 MET 102 HA -0.24 0.06 0.46 -0.75 4.52 4.05 3iwyA1 MET 102 HB2 -1.23 0.01 0.08 -0.04 2.15 0.97 3iwyA1 MET 102 HB3 -0.92 0.00 0.11 -0.04 2.03 1.19 3iwyA1 MET 102 HG2 -0.30 0.02 0.06 -0.04 2.63 2.37 3iwyA1 MET 102 HG3 -0.40 0.21 0.08 -0.04 2.56 2.40 3iwyA1 MET 102 HE3 -0.64 -0.06 -0.23 -0.04 2.10 1.14 3iwyA1 ILE 103 H -0.25 0.35 -0.40 -0.55 8.25 7.40 3iwyA1 ILE 103 HA 0.06 0.06 0.56 -0.75 4.18 4.10 3iwyA1 ILE 103 HB 0.03 0.06 0.18 -0.04 1.89 2.12 3iwyA1 ILE 103 HG12 0.14 -0.05 -0.06 -0.04 1.49 1.47 3iwyA1 ILE 103 HG13 -0.13 0.11 -0.04 -0.04 1.21 1.11 3iwyA1 ILE 103 HG23 0.15 -0.03 -0.18 -0.04 0.93 0.83 3iwyA1 ILE 103 HD13 -0.08 -0.04 -0.13 -0.04 0.88 0.59 3iwyA1 TYR 104 H 0.17 0.81 0.14 -0.55 8.29 8.86 3iwyA1 TYR 104 HA 0.03 -0.06 0.36 -0.75 4.56 4.14 3iwyA1 TYR 104 HB2 -0.00 0.18 0.14 -0.04 3.06 3.34 3iwyA1 TYR 104 HB3 0.01 -0.03 -0.13 -0.04 2.98 2.78 3iwyA1 TYR 104 HD2 0.04 -0.02 0.02 -0.04 7.15 7.14 3iwyA1 TYR 104 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 3iwyA1 ARG 105 H 0.08 0.44 -0.40 -0.55 8.46 8.02 3iwyA1 ARG 105 HA 0.06 0.00 0.49 -0.75 4.34 4.14 3iwyA1 ARG 105 HB2 -0.01 0.17 0.10 -0.04 1.90 2.12 3iwyA1 ARG 105 HB3 0.02 -0.02 0.05 -0.04 1.80 1.80 3iwyA1 ARG 105 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 3iwyA1 ARG 105 HG3 0.03 0.01 0.05 -0.04 1.67 1.71 3iwyA1 ARG 105 HD2 -0.02 -0.09 -0.03 -0.04 3.22 3.04 3iwyA1 ARG 105 HD3 -0.05 0.06 -0.02 -0.04 3.22 3.17 3iwyA1 ASN 106 H 0.07 0.52 -0.48 -0.55 8.53 8.10 3iwyA1 ASN 106 HA 0.05 0.08 0.80 -0.75 4.76 4.94 3iwyA1 ASN 106 HB2 0.10 0.16 0.17 -0.04 2.88 3.26 3iwyA1 ASN 106 HB3 0.06 -0.25 0.21 -0.04 2.79 2.78 3iwyA1 ASN 106 HD21 0.15 0.48 -0.03 -0.04 7.03 7.59 3iwyA1 ASN 106 HD22 0.12 0.40 0.07 -0.04 7.74 8.29 3iwyA1 LEU 107 H 0.06 0.48 -0.36 -0.55 8.37 8.00 3iwyA1 LEU 107 HA 0.05 0.14 0.64 -0.75 4.35 4.43 3iwyA1 LEU 107 HB2 0.04 0.23 0.14 -0.04 1.64 2.01 3iwyA1 LEU 107 HB3 0.03 -0.09 0.05 -0.04 1.64 1.58 3iwyA1 LEU 107 HG 0.11 0.24 -0.30 -0.04 1.64 1.65 3iwyA1 LEU 107 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 3iwyA1 LEU 107 HD23 0.08 -0.01 -0.28 -0.04 0.89 0.64