============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 -56.162 -32.125 76.407 -99.200 -91.000 TYR 5 0.840 -52.476 -31.637 73.034 -99.200 -91.000 TYR 18 0.840 -46.447 -26.162 59.192 -99.200 -91.000 PHE 31 1.000 -41.247 -13.491 49.030 -99.200 -91.000 PHE 42 1.000 -31.487 -3.115 44.511 -99.200 -91.000 PHE 48 1.000 -40.868 -7.572 40.842 -99.200 -91.000 TYR 63 0.840 -30.602 -17.960 52.789 -99.200 -91.000 PHE 68 1.000 -35.529 -20.389 60.631 -99.200 -91.000 HIS 77 0.900 -20.594 -27.843 68.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mgqA1 LYS 37 HA -0.00 -0.05 0.13 -0.75 4.32 3.64 3mgqA1 LYS 37 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.81 3mgqA1 LYS 37 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 3mgqA1 LYS 37 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.46 3mgqA1 LYS 37 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 3mgqA1 LYS 37 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3mgqA1 LYS 37 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3mgqA1 LYS 37 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3mgqA1 LYS 37 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 3mgqA1 PRO 38 HA 0.01 0.14 0.72 -0.51 4.44 4.79 3mgqA1 PRO 38 HB2 -0.02 -0.03 -0.08 -0.04 2.28 2.11 3mgqA1 PRO 38 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 3mgqA1 PRO 38 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.95 3mgqA1 PRO 38 HG3 -0.01 0.01 0.02 -0.04 2.03 2.00 3mgqA1 PRO 38 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 3mgqA1 PRO 38 HD3 -0.01 0.12 0.09 -0.04 3.65 3.80 3mgqA1 HIS 39 H 0.05 0.16 0.05 -0.55 8.41 8.13 3mgqA1 HIS 39 HA -0.10 0.22 0.94 -0.75 4.63 4.94 3mgqA1 HIS 39 HB2 -0.09 0.03 -0.03 -0.04 3.26 3.14 3mgqA1 HIS 39 HB3 -0.12 -0.04 0.13 -0.04 3.20 3.13 3mgqA1 HIS 39 HD2 -0.10 0.03 -0.03 -0.04 6.97 6.83 3mgqA1 HIS 39 HE1 -0.90 -0.05 -0.13 -0.04 7.75 6.62 3mgqA1 ARG 40 H -0.32 0.28 0.02 -0.55 8.46 7.88 3mgqA1 ARG 40 HA -0.07 0.13 0.92 -0.75 4.34 4.56 3mgqA1 ARG 40 HB2 -0.11 0.01 0.03 -0.04 1.90 1.80 3mgqA1 ARG 40 HB3 -0.05 0.09 -0.10 -0.04 1.80 1.70 3mgqA1 ARG 40 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 3mgqA1 ARG 40 HG3 -0.04 -0.04 -0.22 -0.04 1.67 1.33 3mgqA1 ARG 40 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 3mgqA1 ARG 40 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 3mgqA1 TYR 41 H 0.08 0.12 0.10 -0.55 8.29 8.04 3mgqA1 TYR 41 HA -0.03 0.13 0.76 -0.75 4.56 4.67 3mgqA1 TYR 41 HB2 0.02 -0.05 0.09 -0.04 3.06 3.09 3mgqA1 TYR 41 HB3 0.02 -0.01 0.05 -0.04 2.98 3.00 3mgqA1 TYR 41 HD2 0.06 -0.01 0.02 -0.04 7.15 7.19 3mgqA1 TYR 41 HE2 0.08 0.02 -0.03 -0.04 6.85 6.89 3mgqA1 ARG 42 H 0.12 0.10 0.13 -0.55 8.46 8.25 3mgqA1 ARG 42 HA 0.03 0.15 0.46 -0.75 4.34 4.23 3mgqA1 ARG 42 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 3mgqA1 ARG 42 HB3 0.02 0.11 0.09 -0.04 1.80 1.98 3mgqA1 ARG 42 HG2 0.02 -0.03 0.09 -0.04 1.67 1.71 3mgqA1 ARG 42 HG3 0.02 0.01 0.05 -0.04 1.67 1.72 3mgqA1 ARG 42 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 3mgqA1 ARG 42 HD3 0.00 0.01 0.04 -0.04 3.22 3.24 3mgqA1 PRO 43 HA 0.03 -0.04 0.56 -0.51 4.44 4.48 3mgqA1 PRO 43 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 3mgqA1 PRO 43 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 3mgqA1 PRO 43 HG2 0.01 0.07 0.11 -0.04 2.03 2.17 3mgqA1 PRO 43 HG3 0.01 0.07 0.11 -0.04 2.03 2.19 3mgqA1 PRO 43 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 3mgqA1 PRO 43 HD3 0.02 0.17 0.24 -0.04 3.65 4.03 3mgqA1 GLY 44 H 0.01 0.06 0.20 -0.55 8.43 8.15 3mgqA1 GLY 44 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 3mgqA1 GLY 44 HA3 0.00 0.30 0.76 -0.51 4.01 4.56 3mgqA1 THR 45 H 0.01 0.51 -0.20 -0.55 8.28 8.06 3mgqA1 THR 45 HA -0.03 0.13 0.41 -0.75 4.39 4.15 3mgqA1 THR 45 HB 0.01 0.04 0.10 -0.04 4.32 4.42 3mgqA1 THR 45 HG23 -0.08 0.01 -0.05 -0.04 1.22 1.05 3mgqA1 VAL 46 H -0.04 0.15 0.02 -0.55 8.24 7.82 3mgqA1 VAL 46 HA -0.14 0.14 0.51 -0.75 4.13 3.89 3mgqA1 VAL 46 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 3mgqA1 VAL 46 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 3mgqA1 VAL 46 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 3mgqA1 ALA 47 H -0.02 -0.06 -0.32 -0.55 8.40 7.46 3mgqA1 ALA 47 HA -0.01 0.07 0.40 -0.75 4.34 4.06 3mgqA1 ALA 47 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 3mgqA1 LEU 48 H -0.02 0.69 -0.04 -0.55 8.37 8.45 3mgqA1 LEU 48 HA -0.01 0.01 0.41 -0.75 4.35 4.01 3mgqA1 LEU 48 HB2 -0.03 0.14 0.24 -0.04 1.64 1.95 3mgqA1 LEU 48 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 3mgqA1 LEU 48 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 3mgqA1 LEU 48 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 3mgqA1 LEU 48 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.87 3mgqA1 ARG 49 H -0.06 0.38 -0.34 -0.55 8.46 7.89 3mgqA1 ARG 49 HA -0.06 0.02 0.39 -0.75 4.34 3.94 3mgqA1 ARG 49 HB2 -0.12 0.12 0.18 -0.04 1.90 2.05 3mgqA1 ARG 49 HB3 -0.09 0.12 0.16 -0.04 1.80 1.94 3mgqA1 ARG 49 HG2 -0.10 -0.01 -0.07 -0.04 1.67 1.45 3mgqA1 ARG 49 HG3 -0.09 -0.02 0.06 -0.04 1.67 1.58 3mgqA1 ARG 49 HD2 -0.11 -0.00 -0.00 -0.04 3.22 3.06 3mgqA1 ARG 49 HD3 -0.15 0.02 0.01 -0.04 3.22 3.06 3mgqA1 GLU 50 H -0.02 0.60 -0.10 -0.55 8.60 8.54 3mgqA1 GLU 50 HA -0.06 0.01 0.52 -0.75 4.29 4.01 3mgqA1 GLU 50 HB2 0.05 0.16 0.23 -0.04 2.09 2.49 3mgqA1 GLU 50 HB3 0.22 -0.05 0.02 -0.04 1.99 2.15 3mgqA1 GLU 50 HG2 0.10 -0.04 0.04 -0.04 2.34 2.40 3mgqA1 GLU 50 HG3 0.01 0.10 0.05 -0.04 2.34 2.46 3mgqA1 ILE 51 H 0.02 0.54 -0.06 -0.55 8.25 8.20 3mgqA1 ILE 51 HA 0.07 -0.00 0.37 -0.75 4.18 3.87 3mgqA1 ILE 51 HB 0.00 0.16 0.19 -0.04 1.89 2.20 3mgqA1 ILE 51 HG12 0.00 -0.03 0.01 -0.04 1.49 1.44 3mgqA1 ILE 51 HG13 0.01 0.11 0.05 -0.04 1.21 1.33 3mgqA1 ILE 51 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 3mgqA1 ILE 51 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 3mgqA1 ARG 52 H -0.02 0.52 -0.14 -0.55 8.46 8.27 3mgqA1 ARG 52 HA -0.02 0.01 0.31 -0.75 4.34 3.89 3mgqA1 ARG 52 HB2 -0.04 0.12 0.16 -0.04 1.90 2.09 3mgqA1 ARG 52 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 3mgqA1 ARG 52 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.62 3mgqA1 ARG 52 HG3 -0.02 0.09 0.07 -0.04 1.67 1.77 3mgqA1 ARG 52 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3mgqA1 ARG 52 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 3mgqA1 ARG 53 H -0.10 0.38 -0.30 -0.55 8.46 7.89 3mgqA1 ARG 53 HA -0.15 0.01 0.47 -0.75 4.34 3.93 3mgqA1 ARG 53 HB2 -0.22 0.05 0.16 -0.04 1.90 1.85 3mgqA1 ARG 53 HB3 -0.46 0.09 0.25 -0.04 1.80 1.64 3mgqA1 ARG 53 HG2 -0.59 -0.02 -0.18 -0.04 1.67 0.84 3mgqA1 ARG 53 HG3 -0.25 -0.04 0.03 -0.04 1.67 1.38 3mgqA1 ARG 53 HD2 -0.24 -0.01 0.00 -0.04 3.22 2.93 3mgqA1 ARG 53 HD3 -0.63 -0.00 0.01 -0.04 3.22 2.56 3mgqA1 TYR 54 H -0.06 0.76 0.07 -0.55 8.29 8.51 3mgqA1 TYR 54 HA -0.02 -0.00 0.35 -0.75 4.56 4.13 3mgqA1 TYR 54 HB2 -0.03 0.06 0.09 -0.04 3.06 3.14 3mgqA1 TYR 54 HB3 -0.02 -0.03 0.06 -0.04 2.98 2.95 3mgqA1 TYR 54 HD2 -0.03 0.05 -0.04 -0.04 7.15 7.09 3mgqA1 TYR 54 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 3mgqA1 GLN 55 H 0.04 0.57 -0.19 -0.55 8.47 8.34 3mgqA1 GLN 55 HA 0.04 0.10 0.64 -0.75 4.36 4.39 3mgqA1 GLN 55 HB2 0.01 0.07 0.05 -0.04 2.15 2.24 3mgqA1 GLN 55 HB3 0.02 -0.05 0.08 -0.04 2.02 2.02 3mgqA1 GLN 55 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 3mgqA1 GLN 55 HG3 0.04 0.06 0.02 -0.04 2.39 2.46 3mgqA1 GLN 55 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3mgqA1 GLN 55 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 3mgqA1 LYS 56 H -0.01 0.33 -0.34 -0.55 8.42 7.84 3mgqA1 LYS 56 HA -0.01 0.06 0.58 -0.75 4.32 4.21 3mgqA1 LYS 56 HB2 -0.04 0.32 0.24 -0.04 1.87 2.35 3mgqA1 LYS 56 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.68 3mgqA1 LYS 56 HG2 -0.02 -0.07 0.09 -0.04 1.46 1.42 3mgqA1 LYS 56 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3mgqA1 LYS 56 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 3mgqA1 LYS 56 HD3 -0.03 0.07 0.02 -0.04 1.68 1.70 3mgqA1 LYS 56 HE2 -0.05 0.04 0.01 -0.04 2.99 2.94 3mgqA1 LYS 56 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 3mgqA1 SER 57 H 0.01 0.20 -0.23 -0.55 8.46 7.89 3mgqA1 SER 57 HA 0.00 0.16 0.84 -0.75 4.49 4.74 3mgqA1 SER 57 HB2 0.02 -0.27 0.17 -0.04 3.95 3.83 3mgqA1 SER 57 HB3 -0.02 0.03 0.01 -0.04 3.93 3.90 3mgqA1 THR 58 H 0.02 -0.01 0.17 -0.55 8.28 7.91 3mgqA1 THR 58 HA 0.02 0.29 0.85 -0.75 4.39 4.80 3mgqA1 THR 58 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 3mgqA1 THR 58 HG23 0.01 0.03 -0.20 -0.04 1.22 1.01 3mgqA1 GLU 59 H 0.03 -0.01 0.09 -0.55 8.60 8.16 3mgqA1 GLU 59 HA 0.01 0.01 0.49 -0.75 4.29 4.04 3mgqA1 GLU 59 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 3mgqA1 GLU 59 HB3 0.02 -0.06 0.14 -0.04 1.99 2.05 3mgqA1 GLU 59 HG2 0.05 0.27 -0.25 -0.04 2.34 2.37 3mgqA1 GLU 59 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 3mgqA1 LEU 60 H -0.01 0.02 0.18 -0.55 8.37 8.02 3mgqA1 LEU 60 HA -0.03 0.10 0.53 -0.75 4.35 4.20 3mgqA1 LEU 60 HB2 -0.05 -0.02 0.13 -0.04 1.64 1.66 3mgqA1 LEU 60 HB3 -0.09 -0.05 0.10 -0.04 1.64 1.56 3mgqA1 LEU 60 HG -0.04 0.02 0.10 -0.04 1.64 1.67 3mgqA1 LEU 60 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 3mgqA1 LEU 60 HD23 -0.06 0.03 -0.04 -0.04 0.89 0.77 3mgqA1 LEU 61 H -0.05 -0.01 0.17 -0.55 8.37 7.94 3mgqA1 LEU 61 HA -0.04 0.25 0.84 -0.75 4.35 4.65 3mgqA1 LEU 61 HB2 -0.08 -0.05 0.02 -0.04 1.64 1.50 3mgqA1 LEU 61 HB3 -0.16 -0.02 0.05 -0.04 1.64 1.47 3mgqA1 LEU 61 HG -0.03 0.09 -0.16 -0.04 1.64 1.49 3mgqA1 LEU 61 HD13 -0.17 0.00 -0.04 -0.04 0.93 0.68 3mgqA1 LEU 61 HD23 0.00 0.04 -0.22 -0.04 0.89 0.67 3mgqA1 ILE 62 H -0.06 -0.04 0.09 -0.55 8.25 7.69 3mgqA1 ILE 62 HA -0.00 0.19 0.87 -0.75 4.18 4.49 3mgqA1 ILE 62 HB -0.05 -0.03 0.00 -0.04 1.89 1.77 3mgqA1 ILE 62 HG12 0.04 0.07 -0.02 -0.04 1.49 1.53 3mgqA1 ILE 62 HG13 -0.00 -0.09 -0.03 -0.04 1.21 1.04 3mgqA1 ILE 62 HG23 0.12 0.05 -0.02 -0.04 0.93 1.04 3mgqA1 ILE 62 HD13 0.12 0.01 -0.03 -0.04 0.88 0.94 3mgqA1 ARG 63 H 0.02 0.14 0.09 -0.55 8.46 8.16 3mgqA1 ARG 63 HA 0.01 0.13 0.50 -0.75 4.34 4.23 3mgqA1 ARG 63 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 3mgqA1 ARG 63 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 3mgqA1 ARG 63 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 3mgqA1 ARG 63 HG3 0.01 0.03 -0.04 -0.04 1.67 1.62 3mgqA1 ARG 63 HD2 0.01 0.07 0.03 -0.04 3.22 3.28 3mgqA1 ARG 63 HD3 0.02 -0.05 0.05 -0.04 3.22 3.20 3mgqA1 LYS 64 H 0.01 0.18 0.15 -0.55 8.42 8.21 3mgqA1 LYS 64 HA 0.03 0.07 0.20 -0.75 4.32 3.86 3mgqA1 LYS 64 HB2 0.01 0.04 0.18 -0.04 1.87 2.06 3mgqA1 LYS 64 HB3 0.02 0.01 0.10 -0.04 1.79 1.87 3mgqA1 LYS 64 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 3mgqA1 LYS 64 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 3mgqA1 LYS 64 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 3mgqA1 LYS 64 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3mgqA1 LYS 64 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3mgqA1 LYS 64 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 3mgqA1 LEU 65 H 0.03 0.10 -0.10 -0.55 8.37 7.85 3mgqA1 LEU 65 HA 0.03 0.06 0.34 -0.75 4.35 4.02 3mgqA1 LEU 65 HB2 0.02 0.01 0.07 -0.04 1.64 1.69 3mgqA1 LEU 65 HB3 0.02 0.04 0.09 -0.04 1.64 1.74 3mgqA1 LEU 65 HG 0.01 -0.01 -0.25 -0.04 1.64 1.34 3mgqA1 LEU 65 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 3mgqA1 LEU 65 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3mgqA1 PRO 66 HA 0.00 0.07 0.49 -0.51 4.44 4.49 3mgqA1 PRO 66 HB2 0.06 0.06 -0.01 -0.04 2.28 2.34 3mgqA1 PRO 66 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3mgqA1 PRO 66 HG2 0.03 0.01 0.06 -0.04 2.03 2.10 3mgqA1 PRO 66 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 3mgqA1 PRO 66 HD2 0.05 0.28 -0.31 -0.04 3.68 3.65 3mgqA1 PRO 66 HD3 0.02 0.05 0.05 -0.04 3.65 3.73 3mgqA1 PHE 67 H 0.16 0.40 -0.32 -0.55 8.34 8.03 3mgqA1 PHE 67 HA -0.03 0.04 0.37 -0.75 4.62 4.25 3mgqA1 PHE 67 HB2 -0.02 0.00 -0.04 -0.04 3.15 3.06 3mgqA1 PHE 67 HB3 -0.03 0.11 0.03 -0.04 3.06 3.13 3mgqA1 PHE 67 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.06 3mgqA1 PHE 67 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.23 3mgqA1 PHE 67 HZ -0.01 0.14 -0.18 -0.04 7.32 7.23 3mgqA1 GLN 68 H 0.11 0.53 -0.02 -0.55 8.47 8.55 3mgqA1 GLN 68 HA -0.08 -0.02 0.36 -0.75 4.36 3.85 3mgqA1 GLN 68 HB2 0.03 0.08 0.13 -0.04 2.15 2.35 3mgqA1 GLN 68 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 3mgqA1 GLN 68 HG2 -0.11 -0.01 -0.03 -0.04 2.40 2.22 3mgqA1 GLN 68 HG3 -0.07 -0.05 0.03 -0.04 2.39 2.26 3mgqA1 GLN 68 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 3mgqA1 GLN 68 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 3mgqA1 ARG 69 H -0.04 0.67 -0.03 -0.55 8.46 8.51 3mgqA1 ARG 69 HA -0.07 -0.01 0.43 -0.75 4.34 3.94 3mgqA1 ARG 69 HB2 -0.05 0.11 0.18 -0.04 1.90 2.10 3mgqA1 ARG 69 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.68 3mgqA1 ARG 69 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 3mgqA1 ARG 69 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 3mgqA1 ARG 69 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 3mgqA1 ARG 69 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3mgqA1 LEU 70 H -0.15 0.56 -0.13 -0.55 8.37 8.11 3mgqA1 LEU 70 HA -0.12 -0.01 0.38 -0.75 4.35 3.84 3mgqA1 LEU 70 HB2 -0.14 0.03 0.14 -0.04 1.64 1.63 3mgqA1 LEU 70 HB3 -0.36 0.12 0.16 -0.04 1.64 1.52 3mgqA1 LEU 70 HG -0.18 -0.02 -0.12 -0.04 1.64 1.27 3mgqA1 LEU 70 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 3mgqA1 LEU 70 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.65 3mgqA1 VAL 71 H -0.37 0.60 -0.08 -0.55 8.24 7.84 3mgqA1 VAL 71 HA -0.25 0.02 0.46 -0.75 4.13 3.61 3mgqA1 VAL 71 HB -0.39 0.12 0.17 -0.04 2.12 1.97 3mgqA1 VAL 71 HG13 -0.55 -0.02 -0.14 -0.04 0.97 0.22 3mgqA1 VAL 71 HG23 -0.54 0.02 -0.01 -0.04 0.95 0.38 3mgqA1 ARG 72 H -0.23 0.60 -0.07 -0.55 8.46 8.21 3mgqA1 ARG 72 HA 0.03 0.00 0.40 -0.75 4.34 4.02 3mgqA1 ARG 72 HB2 -0.07 0.13 0.18 -0.04 1.90 2.09 3mgqA1 ARG 72 HB3 0.02 -0.04 0.03 -0.04 1.80 1.76 3mgqA1 ARG 72 HG2 0.05 -0.02 -0.02 -0.04 1.67 1.64 3mgqA1 ARG 72 HG3 -0.31 0.03 0.03 -0.04 1.67 1.39 3mgqA1 ARG 72 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.08 3mgqA1 ARG 72 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 3mgqA1 GLU 73 H -0.09 0.66 -0.05 -0.55 8.60 8.57 3mgqA1 GLU 73 HA -0.05 -0.00 0.41 -0.75 4.29 3.90 3mgqA1 GLU 73 HB2 -0.06 0.00 0.08 -0.04 2.09 2.07 3mgqA1 GLU 73 HB3 -0.08 0.06 0.16 -0.04 1.99 2.09 3mgqA1 GLU 73 HG2 -0.07 -0.00 -0.07 -0.04 2.34 2.16 3mgqA1 GLU 73 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 3mgqA1 ILE 74 H -0.09 0.61 -0.11 -0.55 8.25 8.11 3mgqA1 ILE 74 HA -0.15 0.01 0.38 -0.75 4.18 3.67 3mgqA1 ILE 74 HB -0.06 0.10 0.17 -0.04 1.89 2.06 3mgqA1 ILE 74 HG12 -0.07 -0.04 0.03 -0.04 1.49 1.37 3mgqA1 ILE 74 HG13 -0.09 -0.04 0.05 -0.04 1.21 1.09 3mgqA1 ILE 74 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3mgqA1 ILE 74 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.70 3mgqA1 ALA 75 H 0.02 0.54 -0.10 -0.55 8.40 8.31 3mgqA1 ALA 75 HA 0.20 0.02 0.46 -0.75 4.34 4.27 3mgqA1 ALA 75 HB3 0.30 0.00 0.08 -0.04 1.41 1.75 3mgqA1 GLN 76 H -0.02 0.47 -0.26 -0.55 8.47 8.12 3mgqA1 GLN 76 HA 0.01 0.18 0.38 -0.75 4.36 4.18 3mgqA1 GLN 76 HB2 -0.00 0.08 0.17 -0.04 2.15 2.35 3mgqA1 GLN 76 HB3 -0.05 0.18 0.13 -0.04 2.02 2.23 3mgqA1 GLN 76 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 3mgqA1 GLN 76 HG3 -0.03 0.00 -0.10 -0.04 2.39 2.22 3mgqA1 GLN 76 HE21 0.00 -0.20 0.12 -0.04 6.97 6.85 3mgqA1 GLN 76 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 3mgqA1 ASP 77 H -0.24 0.33 -0.36 -0.55 8.40 7.58 3mgqA1 ASP 77 HA -0.13 0.05 0.55 -0.75 4.63 4.35 3mgqA1 ASP 77 HB2 -0.62 0.11 0.03 -0.04 2.71 2.19 3mgqA1 ASP 77 HB3 -0.24 -0.06 0.12 -0.04 2.70 2.49 3mgqA1 PHE 78 H -0.12 0.59 -0.28 -0.55 8.34 7.98 3mgqA1 PHE 78 HA -0.00 0.16 1.00 -0.75 4.62 5.03 3mgqA1 PHE 78 HB2 0.01 0.10 0.11 -0.04 3.15 3.33 3mgqA1 PHE 78 HB3 -0.00 -0.08 0.08 -0.04 3.06 3.02 3mgqA1 PHE 78 HD2 0.01 0.01 0.00 -0.04 7.28 7.26 3mgqA1 PHE 78 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.23 3mgqA1 PHE 78 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.20 3mgqA1 LYS 79 H 0.07 0.36 0.01 -0.55 8.42 8.30 3mgqA1 LYS 79 HA 0.04 -0.01 0.42 -0.75 4.32 4.02 3mgqA1 LYS 79 HB2 0.06 0.18 -0.09 -0.04 1.87 1.98 3mgqA1 LYS 79 HB3 0.04 -0.06 -0.10 -0.04 1.79 1.63 3mgqA1 LYS 79 HG2 0.00 0.09 -0.18 -0.04 1.46 1.33 3mgqA1 LYS 79 HG3 0.01 -0.08 0.09 -0.04 1.46 1.44 3mgqA1 LYS 79 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 3mgqA1 LYS 79 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 3mgqA1 LYS 79 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.85 3mgqA1 LYS 79 HE3 -0.02 0.07 -0.04 -0.04 2.99 2.96 3mgqA1 THR 80 H 0.01 0.10 0.12 -0.55 8.28 7.96 3mgqA1 THR 80 HA 0.01 0.12 0.51 -0.75 4.39 4.27 3mgqA1 THR 80 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 3mgqA1 THR 80 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.20 3mgqA1 ASP 81 H 0.01 0.10 0.16 -0.55 8.40 8.12 3mgqA1 ASP 81 HA 0.02 0.00 0.36 -0.75 4.63 4.25 3mgqA1 ASP 81 HB2 0.00 -0.04 -0.02 -0.04 2.71 2.61 3mgqA1 ASP 81 HB3 0.00 0.11 0.11 -0.04 2.70 2.88 3mgqA1 LEU 82 H 0.03 0.10 0.01 -0.55 8.37 7.97 3mgqA1 LEU 82 HA -0.05 0.18 0.87 -0.75 4.35 4.60 3mgqA1 LEU 82 HB2 0.03 0.00 -0.04 -0.04 1.64 1.59 3mgqA1 LEU 82 HB3 -0.20 0.00 -0.14 -0.04 1.64 1.26 3mgqA1 LEU 82 HG -0.03 0.09 -0.41 -0.04 1.64 1.25 3mgqA1 LEU 82 HD13 -0.01 0.04 -0.12 -0.04 0.93 0.81 3mgqA1 LEU 82 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.70 3mgqA1 ARG 83 H -0.11 0.20 0.15 -0.55 8.46 8.15 3mgqA1 ARG 83 HA 0.10 0.17 0.80 -0.75 4.34 4.66 3mgqA1 ARG 83 HB2 -0.03 0.00 -0.00 -0.04 1.90 1.83 3mgqA1 ARG 83 HB3 0.03 -0.05 0.04 -0.04 1.80 1.78 3mgqA1 ARG 83 HG2 0.03 0.04 -0.12 -0.04 1.67 1.58 3mgqA1 ARG 83 HG3 0.00 0.02 -0.33 -0.04 1.67 1.32 3mgqA1 ARG 83 HD2 0.00 0.04 -0.07 -0.04 3.22 3.15 3mgqA1 ARG 83 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3mgqA1 PHE 84 H 0.19 0.22 0.08 -0.55 8.34 8.29 3mgqA1 PHE 84 HA 0.02 0.18 0.90 -0.75 4.62 4.96 3mgqA1 PHE 84 HB2 0.02 -0.03 0.01 -0.04 3.15 3.12 3mgqA1 PHE 84 HB3 0.03 0.02 -0.14 -0.04 3.06 2.93 3mgqA1 PHE 84 HD2 0.02 -0.05 -0.22 -0.04 7.28 7.00 3mgqA1 PHE 84 HE2 0.02 0.03 -0.13 -0.04 7.38 7.26 3mgqA1 PHE 84 HZ 0.03 0.06 -0.12 -0.04 7.32 7.25 3mgqA1 GLN 85 H 0.07 0.18 0.12 -0.55 8.47 8.29 3mgqA1 GLN 85 HA 0.06 0.12 0.55 -0.75 4.36 4.34 3mgqA1 GLN 85 HB2 0.07 -0.10 0.12 -0.04 2.15 2.20 3mgqA1 GLN 85 HB3 0.05 -0.04 0.10 -0.04 2.02 2.08 3mgqA1 GLN 85 HG2 0.02 0.06 0.07 -0.04 2.40 2.51 3mgqA1 GLN 85 HG3 0.02 0.05 0.10 -0.04 2.39 2.52 3mgqA1 GLN 85 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 3mgqA1 GLN 85 HE22 0.01 0.03 0.02 -0.04 7.69 7.70 3mgqA1 SER 86 H 0.06 0.20 0.22 -0.55 8.46 8.39 3mgqA1 SER 86 HA 0.07 0.13 0.33 -0.75 4.49 4.27 3mgqA1 SER 86 HB2 0.04 0.06 0.13 -0.04 3.95 4.13 3mgqA1 SER 86 HB3 0.04 0.04 0.20 -0.04 3.93 4.17 3mgqA1 SER 87 H 0.05 0.09 -0.14 -0.55 8.46 7.91 3mgqA1 SER 87 HA 0.03 0.10 0.59 -0.75 4.49 4.46 3mgqA1 SER 87 HB2 0.03 0.07 0.08 -0.04 3.95 4.08 3mgqA1 SER 87 HB3 0.03 0.03 0.09 -0.04 3.93 4.03 3mgqA1 ALA 88 H 0.09 0.16 -0.38 -0.55 8.40 7.72 3mgqA1 ALA 88 HA 0.09 0.09 0.54 -0.75 4.34 4.31 3mgqA1 ALA 88 HB3 0.18 0.05 0.08 -0.04 1.41 1.67 3mgqA1 VAL 89 H 0.11 0.31 -0.20 -0.55 8.24 7.91 3mgqA1 VAL 89 HA 0.08 0.11 0.59 -0.75 4.13 4.15 3mgqA1 VAL 89 HB 0.04 0.08 0.11 -0.04 2.12 2.31 3mgqA1 VAL 89 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 3mgqA1 VAL 89 HG23 -0.13 0.02 -0.04 -0.04 0.95 0.75 3mgqA1 MET 90 H 0.04 0.49 -0.03 -0.55 8.47 8.43 3mgqA1 MET 90 HA -0.03 -0.00 0.42 -0.75 4.52 4.15 3mgqA1 MET 90 HB2 0.02 0.04 0.23 -0.04 2.15 2.40 3mgqA1 MET 90 HB3 -0.00 0.01 0.03 -0.04 2.03 2.03 3mgqA1 MET 90 HG2 0.01 0.14 0.08 -0.04 2.63 2.82 3mgqA1 MET 90 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 3mgqA1 MET 90 HE3 -0.02 0.01 0.03 -0.04 2.10 2.08 3mgqA1 ALA 91 H 0.04 0.61 -0.21 -0.55 8.40 8.28 3mgqA1 ALA 91 HA 0.01 0.00 0.34 -0.75 4.34 3.94 3mgqA1 ALA 91 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 3mgqA1 LEU 92 H 0.09 0.43 -0.19 -0.55 8.37 8.15 3mgqA1 LEU 92 HA 0.09 -0.00 0.35 -0.75 4.35 4.04 3mgqA1 LEU 92 HB2 0.22 0.11 0.18 -0.04 1.64 2.11 3mgqA1 LEU 92 HB3 0.32 -0.05 0.01 -0.04 1.64 1.88 3mgqA1 LEU 92 HG 0.11 -0.00 0.09 -0.04 1.64 1.79 3mgqA1 LEU 92 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 3mgqA1 LEU 92 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 3mgqA1 GLN 93 H -0.07 0.52 -0.34 -0.55 8.47 8.03 3mgqA1 GLN 93 HA -0.82 0.03 0.55 -0.75 4.36 3.37 3mgqA1 GLN 93 HB2 -0.59 0.05 0.06 -0.04 2.15 1.63 3mgqA1 GLN 93 HB3 -0.28 0.05 0.16 -0.04 2.02 1.91 3mgqA1 GLN 93 HG2 -0.40 -0.06 -0.03 -0.04 2.40 1.87 3mgqA1 GLN 93 HG3 -1.29 -0.03 0.05 -0.04 2.39 1.08 3mgqA1 GLN 93 HE21 -0.12 0.15 -0.24 -0.04 6.97 6.72 3mgqA1 GLN 93 HE22 -0.20 -0.19 -0.03 -0.04 7.69 7.23 3mgqA1 GLU 94 H -0.08 0.64 0.13 -0.55 8.60 8.74 3mgqA1 GLU 94 HA -0.05 -0.02 0.44 -0.75 4.29 3.90 3mgqA1 GLU 94 HB2 -0.01 0.17 0.19 -0.04 2.09 2.40 3mgqA1 GLU 94 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 3mgqA1 GLU 94 HG2 -0.05 0.05 0.11 -0.04 2.34 2.41 3mgqA1 GLU 94 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.24 3mgqA1 ALA 95 H 0.00 0.54 -0.24 -0.55 8.40 8.16 3mgqA1 ALA 95 HA 0.03 0.06 0.47 -0.75 4.34 4.15 3mgqA1 ALA 95 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 3mgqA1 SER 96 H 0.03 0.44 -0.20 -0.55 8.46 8.19 3mgqA1 SER 96 HA 0.10 0.04 0.43 -0.75 4.49 4.32 3mgqA1 SER 96 HB2 0.06 0.06 0.30 -0.04 3.95 4.32 3mgqA1 SER 96 HB3 0.21 -0.10 0.04 -0.04 3.93 4.04 3mgqA1 GLU 97 H -0.02 0.78 0.04 -0.55 8.60 8.85 3mgqA1 GLU 97 HA 0.06 -0.00 0.47 -0.75 4.29 4.06 3mgqA1 GLU 97 HB2 -0.04 0.11 0.14 -0.04 2.09 2.26 3mgqA1 GLU 97 HB3 -0.00 -0.00 0.04 -0.04 1.99 1.98 3mgqA1 GLU 97 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.30 3mgqA1 GLU 97 HG3 -0.14 0.14 0.10 -0.04 2.34 2.40 3mgqA1 ALA 98 H 0.03 0.53 -0.09 -0.55 8.40 8.32 3mgqA1 ALA 98 HA 0.03 0.02 0.52 -0.75 4.34 4.15 3mgqA1 ALA 98 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 3mgqA1 TYR 99 H 0.17 0.42 -0.45 -0.55 8.29 7.87 3mgqA1 TYR 99 HA -0.01 -0.00 0.24 -0.75 4.56 4.04 3mgqA1 TYR 99 HB2 0.00 0.03 0.12 -0.04 3.06 3.17 3mgqA1 TYR 99 HB3 0.01 0.17 0.22 -0.04 2.98 3.34 3mgqA1 TYR 99 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 3mgqA1 TYR 99 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.73 3mgqA1 LEU 100 H 0.10 0.39 -0.10 -0.55 8.37 8.22 3mgqA1 LEU 100 HA -0.32 0.03 0.45 -0.75 4.35 3.75 3mgqA1 LEU 100 HB2 0.10 0.05 0.18 -0.04 1.64 1.92 3mgqA1 LEU 100 HB3 0.08 -0.06 0.00 -0.04 1.64 1.63 3mgqA1 LEU 100 HG 0.22 0.18 0.05 -0.04 1.64 2.04 3mgqA1 LEU 100 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.97 3mgqA1 LEU 100 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 3mgqA1 VAL 101 H 0.05 0.66 0.02 -0.55 8.24 8.43 3mgqA1 VAL 101 HA 0.20 -0.03 0.48 -0.75 4.13 4.03 3mgqA1 VAL 101 HB 0.03 0.16 0.19 -0.04 2.12 2.46 3mgqA1 VAL 101 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 3mgqA1 VAL 101 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 3mgqA1 ALA 102 H -0.06 0.61 -0.17 -0.55 8.40 8.23 3mgqA1 ALA 102 HA -0.03 0.00 0.37 -0.75 4.34 3.93 3mgqA1 ALA 102 HB3 -0.07 0.03 0.10 -0.04 1.41 1.42 3mgqA1 LEU 103 H -0.33 0.49 -0.17 -0.55 8.37 7.82 3mgqA1 LEU 103 HA -0.24 -0.01 0.48 -0.75 4.35 3.82 3mgqA1 LEU 103 HB2 -0.69 0.09 0.15 -0.04 1.64 1.14 3mgqA1 LEU 103 HB3 -0.58 0.10 0.21 -0.04 1.64 1.33 3mgqA1 LEU 103 HG -0.38 -0.08 -0.09 -0.04 1.64 1.05 3mgqA1 LEU 103 HD13 -0.20 -0.00 0.04 -0.04 0.93 0.72 3mgqA1 LEU 103 HD23 -0.29 -0.00 -0.02 -0.04 0.89 0.54 3mgqA1 PHE 104 H -0.18 0.78 -0.04 -0.55 8.34 8.34 3mgqA1 PHE 104 HA -0.04 -0.06 0.60 -0.75 4.62 4.36 3mgqA1 PHE 104 HB2 -0.04 0.16 0.17 -0.04 3.15 3.39 3mgqA1 PHE 104 HB3 -0.03 -0.07 0.03 -0.04 3.06 2.95 3mgqA1 PHE 104 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.09 3mgqA1 PHE 104 HE2 -0.02 -0.04 -0.07 -0.04 7.38 7.21 3mgqA1 PHE 104 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 3mgqA1 GLU 105 H 0.06 0.59 -0.08 -0.55 8.60 8.62 3mgqA1 GLU 105 HA 0.04 -0.01 0.44 -0.75 4.29 4.00 3mgqA1 GLU 105 HB2 -0.01 0.21 0.23 -0.04 2.09 2.49 3mgqA1 GLU 105 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.90 3mgqA1 GLU 105 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 3mgqA1 GLU 105 HG3 0.03 0.01 0.05 -0.04 2.34 2.40 3mgqA1 ASP 106 H -0.04 0.55 -0.11 -0.55 8.40 8.25 3mgqA1 ASP 106 HA -0.02 0.02 0.34 -0.75 4.63 4.21 3mgqA1 ASP 106 HB2 -0.08 0.08 0.12 -0.04 2.71 2.80 3mgqA1 ASP 106 HB3 -0.05 -0.06 0.01 -0.04 2.70 2.56 3mgqA1 THR 107 H -0.02 0.71 -0.12 -0.55 8.28 8.30 3mgqA1 THR 107 HA -0.01 -0.02 0.33 -0.75 4.39 3.94 3mgqA1 THR 107 HB 0.10 0.13 0.20 -0.04 4.32 4.70 3mgqA1 THR 107 HG23 0.07 -0.07 -0.09 -0.04 1.22 1.09 3mgqA1 ASN 108 H 0.05 0.70 -0.26 -0.55 8.53 8.47 3mgqA1 ASN 108 HA 0.04 -0.08 0.27 -0.75 4.76 4.24 3mgqA1 ASN 108 HB2 0.06 0.21 0.15 -0.04 2.88 3.25 3mgqA1 ASN 108 HB3 0.03 0.08 0.08 -0.04 2.79 2.94 3mgqA1 ASN 108 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 3mgqA1 ASN 108 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 3mgqA1 LEU 109 H 0.02 0.49 -0.06 -0.55 8.37 8.27 3mgqA1 LEU 109 HA 0.03 0.01 0.51 -0.75 4.35 4.14 3mgqA1 LEU 109 HB2 -0.01 0.14 0.14 -0.04 1.64 1.88 3mgqA1 LEU 109 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.60 3mgqA1 LEU 109 HG 0.01 0.14 0.09 -0.04 1.64 1.84 3mgqA1 LEU 109 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3mgqA1 LEU 109 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 3mgqA1 CYS 110 H 0.01 0.45 -0.36 -0.55 8.50 8.05 3mgqA1 CYS 110 HA 0.02 0.04 0.41 -0.75 4.58 4.30 3mgqA1 CYS 110 HB2 0.01 0.09 0.21 -0.04 2.97 3.24 3mgqA1 CYS 110 HB3 0.02 -0.08 0.06 -0.04 2.97 2.93 3mgqA1 ALA 111 H 0.04 0.48 -0.03 -0.55 8.40 8.34 3mgqA1 ALA 111 HA 0.04 -0.01 0.45 -0.75 4.34 4.07 3mgqA1 ALA 111 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.28 3mgqA1 ILE 112 H 0.04 0.58 -0.12 -0.55 8.25 8.20 3mgqA1 ILE 112 HA 0.03 0.21 0.31 -0.75 4.18 3.98 3mgqA1 ILE 112 HB 0.04 0.08 0.18 -0.04 1.89 2.15 3mgqA1 ILE 112 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 3mgqA1 ILE 112 HG13 0.02 0.00 0.05 -0.04 1.21 1.25 3mgqA1 ILE 112 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.80 3mgqA1 ILE 112 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 3mgqA1 HIS 113 H 0.14 0.54 -0.20 -0.55 8.41 8.34 3mgqA1 HIS 113 HA 0.00 -0.01 0.45 -0.75 4.63 4.32 3mgqA1 HIS 113 HB2 0.00 0.07 0.13 -0.04 3.26 3.43 3mgqA1 HIS 113 HB3 0.00 0.14 0.09 -0.04 3.20 3.39 3mgqA1 HIS 113 HD2 0.00 -0.00 -0.10 -0.04 6.97 6.83 3mgqA1 HIS 113 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 3mgqA1 ALA 114 H 0.07 0.44 -0.38 -0.55 8.40 7.99 3mgqA1 ALA 114 HA -0.03 0.09 0.73 -0.75 4.34 4.37 3mgqA1 ALA 114 HB3 0.03 -0.02 0.15 -0.04 1.41 1.53 3mgqA1 LYS 115 H -0.02 0.55 -0.51 -0.55 8.42 7.89 3mgqA1 LYS 115 HA -0.01 0.08 0.33 -0.75 4.32 3.97 3mgqA1 LYS 115 HB2 -0.02 0.13 0.04 -0.04 1.87 1.99 3mgqA1 LYS 115 HB3 -0.02 -0.09 0.20 -0.04 1.79 1.84 3mgqA1 LYS 115 HG2 -0.04 0.04 -0.00 -0.04 1.46 1.41 3mgqA1 LYS 115 HG3 -0.06 0.03 -0.23 -0.04 1.46 1.16 3mgqA1 LYS 115 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3mgqA1 LYS 115 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 3mgqA1 LYS 115 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 3mgqA1 LYS 115 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3mgqA1 ARG 116 H 0.01 0.43 -0.33 -0.55 8.46 8.02 3mgqA1 ARG 116 HA 0.01 0.18 0.89 -0.75 4.34 4.66 3mgqA1 ARG 116 HB2 0.02 0.09 -0.01 -0.04 1.90 1.95 3mgqA1 ARG 116 HB3 0.01 -0.29 0.10 -0.04 1.80 1.57 3mgqA1 ARG 116 HG2 0.01 -0.03 0.03 -0.04 1.67 1.63 3mgqA1 ARG 116 HG3 0.01 0.19 -0.15 -0.04 1.67 1.68 3mgqA1 ARG 116 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3mgqA1 ARG 116 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3mgqA1 VAL 117 H 0.01 0.11 0.11 -0.55 8.24 7.91 3mgqA1 VAL 117 HA 0.01 0.24 0.74 -0.75 4.13 4.37 3mgqA1 VAL 117 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 3mgqA1 VAL 117 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 3mgqA1 VAL 117 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.83 3mgqA1 THR 118 H 0.01 0.10 0.03 -0.55 8.28 7.87 3mgqA1 THR 118 HA 0.01 0.17 0.90 -0.75 4.39 4.72 3mgqA1 THR 118 HB 0.01 -0.01 0.05 -0.04 4.32 4.34 3mgqA1 THR 118 HG23 0.01 0.06 -0.02 -0.04 1.22 1.23 3mgqA1 ILE 119 H 0.02 0.14 0.09 -0.55 8.25 7.94 3mgqA1 ILE 119 HA 0.04 0.08 0.51 -0.75 4.18 4.06 3mgqA1 ILE 119 HB 0.09 -0.03 0.00 -0.04 1.89 1.92 3mgqA1 ILE 119 HG12 0.02 0.00 0.07 -0.04 1.49 1.54 3mgqA1 ILE 119 HG13 0.06 -0.01 -0.08 -0.04 1.21 1.14 3mgqA1 ILE 119 HG23 0.07 0.03 -0.11 -0.04 0.93 0.88 3mgqA1 ILE 119 HD13 0.15 0.01 -0.05 -0.04 0.88 0.95 3mgqA1 MET 120 H 0.04 0.14 0.24 -0.55 8.47 8.34 3mgqA1 MET 120 HA 0.03 0.28 0.80 -0.75 4.52 4.87 3mgqA1 MET 120 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 3mgqA1 MET 120 HB3 0.02 -0.02 0.09 -0.04 2.03 2.08 3mgqA1 MET 120 HG2 0.02 0.06 -0.03 -0.04 2.63 2.64 3mgqA1 MET 120 HG3 0.02 0.12 -0.54 -0.04 2.56 2.11 3mgqA1 MET 120 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3mgqA1 PRO 121 HA 0.02 0.06 0.34 -0.51 4.44 4.35 3mgqA1 PRO 121 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 3mgqA1 PRO 121 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 3mgqA1 PRO 121 HG2 0.02 0.09 0.08 -0.04 2.03 2.18 3mgqA1 PRO 121 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 3mgqA1 PRO 121 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 3mgqA1 PRO 121 HD3 0.03 0.19 0.22 -0.04 3.65 4.04 3mgqA1 LYS 122 H 0.02 0.12 -0.33 -0.55 8.42 7.68 3mgqA1 LYS 122 HA 0.01 0.11 0.45 -0.75 4.32 4.14 3mgqA1 LYS 122 HB2 0.01 0.06 0.06 -0.04 1.87 1.95 3mgqA1 LYS 122 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 3mgqA1 LYS 122 HG2 0.02 -0.10 -0.01 -0.04 1.46 1.33 3mgqA1 LYS 122 HG3 0.02 0.05 -0.15 -0.04 1.46 1.34 3mgqA1 LYS 122 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 3mgqA1 LYS 122 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 3mgqA1 LYS 122 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 3mgqA1 LYS 122 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 3mgqA1 ASP 123 H 0.02 0.32 -0.17 -0.55 8.40 8.02 3mgqA1 ASP 123 HA 0.01 0.11 0.49 -0.75 4.63 4.48 3mgqA1 ASP 123 HB2 0.03 -0.03 0.25 -0.04 2.71 2.91 3mgqA1 ASP 123 HB3 0.02 0.18 0.16 -0.04 2.70 3.02 3mgqA1 ILE 124 H 0.01 0.29 0.00 -0.55 8.25 8.00 3mgqA1 ILE 124 HA -0.05 0.04 0.37 -0.75 4.18 3.78 3mgqA1 ILE 124 HB -0.01 0.09 0.08 -0.04 1.89 2.00 3mgqA1 ILE 124 HG12 -0.07 0.01 0.00 -0.04 1.49 1.39 3mgqA1 ILE 124 HG13 0.02 -0.02 -0.03 -0.04 1.21 1.14 3mgqA1 ILE 124 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.72 3mgqA1 ILE 124 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 3mgqA1 GLN 125 H -0.00 0.43 -0.43 -0.55 8.47 7.92 3mgqA1 GLN 125 HA -0.00 -0.01 0.32 -0.75 4.36 3.91 3mgqA1 GLN 125 HB2 0.00 0.07 0.20 -0.04 2.15 2.39 3mgqA1 GLN 125 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.92 3mgqA1 GLN 125 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 3mgqA1 GLN 125 HG3 0.00 0.01 0.04 -0.04 2.39 2.41 3mgqA1 GLN 125 HE21 0.01 -0.04 -0.12 -0.04 6.97 6.78 3mgqA1 GLN 125 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 3mgqA1 LEU 126 H -0.00 0.53 -0.10 -0.55 8.37 8.25 3mgqA1 LEU 126 HA -0.01 0.01 0.52 -0.75 4.35 4.12 3mgqA1 LEU 126 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 3mgqA1 LEU 126 HB3 -0.00 0.08 0.21 -0.04 1.64 1.88 3mgqA1 LEU 126 HG -0.02 -0.02 -0.16 -0.04 1.64 1.39 3mgqA1 LEU 126 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 3mgqA1 LEU 126 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 3mgqA1 ALA 127 H -0.02 0.63 -0.04 -0.55 8.40 8.42 3mgqA1 ALA 127 HA -0.03 0.04 0.49 -0.75 4.34 4.08 3mgqA1 ALA 127 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 3mgqA1 ARG 128 H -0.02 0.59 -0.15 -0.55 8.46 8.32 3mgqA1 ARG 128 HA -0.00 0.03 0.24 -0.75 4.34 3.85 3mgqA1 ARG 128 HB2 -0.00 0.12 0.11 -0.04 1.90 2.09 3mgqA1 ARG 128 HB3 0.02 -0.10 0.02 -0.04 1.80 1.70 3mgqA1 ARG 128 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.61 3mgqA1 ARG 128 HG3 -0.04 0.16 0.07 -0.04 1.67 1.82 3mgqA1 ARG 128 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.10 3mgqA1 ARG 128 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 3mgqA1 ARG 129 H -0.01 0.48 -0.22 -0.55 8.46 8.16 3mgqA1 ARG 129 HA 0.00 -0.19 0.52 -0.75 4.34 3.92 3mgqA1 ARG 129 HB2 -0.00 -0.00 0.10 -0.04 1.90 1.95 3mgqA1 ARG 129 HB3 -0.01 0.13 0.23 -0.04 1.80 2.12 3mgqA1 ARG 129 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.62 3mgqA1 ARG 129 HG3 -0.01 0.05 -0.12 -0.04 1.67 1.55 3mgqA1 ARG 129 HD2 -0.00 -0.10 0.07 -0.04 3.22 3.15 3mgqA1 ARG 129 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 3mgqA1 ILE 130 H -0.01 0.59 -0.01 -0.55 8.25 8.27 3mgqA1 ILE 130 HA -0.01 0.03 0.45 -0.75 4.18 3.89 3mgqA1 ILE 130 HB -0.03 0.11 0.18 -0.04 1.89 2.11 3mgqA1 ILE 130 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.43 3mgqA1 ILE 130 HG13 -0.02 -0.00 0.11 -0.04 1.21 1.26 3mgqA1 ILE 130 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.80 3mgqA1 ILE 130 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 3mgqA1 ARG 131 H -0.01 0.60 -0.15 -0.55 8.46 8.35 3mgqA1 ARG 131 HA -0.00 0.03 0.42 -0.75 4.34 4.03 3mgqA1 ARG 131 HB2 0.00 0.00 0.09 -0.04 1.90 1.95 3mgqA1 ARG 131 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.72 3mgqA1 ARG 131 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.61 3mgqA1 ARG 131 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 3mgqA1 ARG 131 HD2 -0.04 -0.04 -0.19 -0.04 3.22 2.90 3mgqA1 ARG 131 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 3mgqA1 GLY 132 H 0.00 0.30 -0.60 -0.55 8.43 7.58 3mgqA1 GLY 132 HA2 0.00 -0.06 0.32 -0.51 4.01 3.76 3mgqA1 GLY 132 HA3 0.01 0.12 0.66 -0.51 4.01 4.28 3mgqA1 GLU 133 H 0.02 0.51 0.11 -0.55 8.60 8.69 3mgqA1 GLU 133 HA 0.02 0.19 0.75 -0.75 4.29 4.50 3mgqA1 GLU 133 HB2 0.04 -0.05 0.10 -0.04 2.09 2.14 3mgqA1 GLU 133 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.94 3mgqA1 GLU 133 HG2 0.06 0.01 -0.03 -0.04 2.34 2.34 3mgqA1 GLU 133 HG3 0.05 0.05 -0.19 -0.04 2.34 2.21 3mgqA1 ARG 134 H 0.01 0.15 -0.09 -0.55 8.46 7.98 3mgqA1 ARG 134 HA 0.01 0.18 0.72 -0.75 4.34 4.49 3mgqA1 ARG 134 HB2 0.00 -0.06 -0.06 -0.04 1.90 1.74 3mgqA1 ARG 134 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 3mgqA1 ARG 134 HG2 0.01 0.05 -0.13 -0.04 1.67 1.56 3mgqA1 ARG 134 HG3 0.01 -0.11 -0.16 -0.04 1.67 1.37 3mgqA1 ARG 134 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 3mgqA1 ARG 134 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3mgqA1 ALA 135 H 0.00 -0.03 -0.12 -0.55 8.40 7.70 3mgqA1 ALA 135 HA 0.00 0.14 0.42 -0.75 4.34 4.15 3mgqA1 ALA 135 HB3 0.00 0.02 0.07 -0.04 1.41 1.46