============================================================================= 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 81.716 121.358 -4.909 -99.200 -91.000 TYR 5 0.840 78.397 118.206 -4.661 -99.200 -91.000 TYR 18 0.840 72.744 104.672 1.894 -99.200 -91.000 PHE 31 1.000 68.222 94.558 14.715 -99.200 -91.000 PHE 42 1.000 58.381 90.127 25.157 -99.200 -91.000 PHE 48 1.000 67.486 86.177 20.483 -99.200 -91.000 TYR 63 0.840 57.352 98.179 10.631 -99.200 -91.000 PHE 68 1.000 62.000 106.148 7.950 -99.200 -91.000 HIS 77 0.900 46.955 113.925 0.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pyoA1 LYS 37 HA -0.01 -0.05 0.23 -0.75 4.32 3.73 2pyoA1 LYS 37 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 2pyoA1 LYS 37 HB3 -0.03 0.06 0.00 -0.04 1.79 1.78 2pyoA1 LYS 37 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2pyoA1 LYS 37 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2pyoA1 LYS 37 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 2pyoA1 LYS 37 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2pyoA1 LYS 37 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2pyoA1 LYS 37 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2pyoA1 PRO 38 HA 0.01 0.07 0.47 -0.51 4.44 4.48 2pyoA1 PRO 38 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.17 2pyoA1 PRO 38 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 2pyoA1 PRO 38 HG2 -0.00 0.01 0.04 -0.04 2.03 2.03 2pyoA1 PRO 38 HG3 -0.00 0.04 0.03 -0.04 2.03 2.07 2pyoA1 PRO 38 HD2 -0.01 0.06 0.12 -0.04 3.68 3.80 2pyoA1 PRO 38 HD3 -0.01 0.14 0.14 -0.04 3.65 3.88 2pyoA1 HIS 39 H 0.07 0.09 0.13 -0.55 8.41 8.16 2pyoA1 HIS 39 HA -0.10 0.20 0.79 -0.75 4.63 4.77 2pyoA1 HIS 39 HB2 -0.09 0.05 0.04 -0.04 3.26 3.22 2pyoA1 HIS 39 HB3 -0.10 -0.04 0.17 -0.04 3.20 3.18 2pyoA1 HIS 39 HD2 -0.14 0.03 -0.04 -0.04 6.97 6.77 2pyoA1 HIS 39 HE1 -2.43 -0.08 -0.18 -0.04 7.75 5.02 2pyoA1 ARG 40 H -0.37 0.29 0.15 -0.55 8.46 7.97 2pyoA1 ARG 40 HA -0.08 0.14 0.99 -0.75 4.34 4.64 2pyoA1 ARG 40 HB2 -0.11 0.01 0.04 -0.04 1.90 1.80 2pyoA1 ARG 40 HB3 -0.05 0.08 -0.07 -0.04 1.80 1.72 2pyoA1 ARG 40 HG2 -0.01 0.00 -0.07 -0.04 1.67 1.55 2pyoA1 ARG 40 HG3 -0.04 -0.00 -0.37 -0.04 1.67 1.22 2pyoA1 ARG 40 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2pyoA1 ARG 40 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 2pyoA1 TYR 41 H 0.06 0.12 0.12 -0.55 8.29 8.03 2pyoA1 TYR 41 HA -0.06 0.10 0.60 -0.75 4.56 4.45 2pyoA1 TYR 41 HB2 0.04 -0.03 0.11 -0.04 3.06 3.14 2pyoA1 TYR 41 HB3 0.02 -0.04 0.03 -0.04 2.98 2.95 2pyoA1 TYR 41 HD2 0.08 -0.01 0.02 -0.04 7.15 7.20 2pyoA1 TYR 41 HE2 0.08 0.02 -0.03 -0.04 6.85 6.89 2pyoA1 ARG 42 H 0.12 0.10 0.15 -0.55 8.46 8.28 2pyoA1 ARG 42 HA 0.02 0.19 0.50 -0.75 4.34 4.30 2pyoA1 ARG 42 HB2 0.04 -0.07 0.04 -0.04 1.90 1.87 2pyoA1 ARG 42 HB3 0.02 0.09 0.09 -0.04 1.80 1.96 2pyoA1 ARG 42 HG2 -0.01 0.08 0.02 -0.04 1.67 1.73 2pyoA1 ARG 42 HG3 0.03 -0.06 0.13 -0.04 1.67 1.73 2pyoA1 ARG 42 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 2pyoA1 ARG 42 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 2pyoA1 PRO 43 HA 0.02 -0.05 0.44 -0.51 4.44 4.35 2pyoA1 PRO 43 HB2 0.01 0.04 0.14 -0.04 2.28 2.43 2pyoA1 PRO 43 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 2pyoA1 PRO 43 HG2 0.01 0.07 0.11 -0.04 2.03 2.17 2pyoA1 PRO 43 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 2pyoA1 PRO 43 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 2pyoA1 PRO 43 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 2pyoA1 GLY 44 H 0.01 0.06 0.19 -0.55 8.43 8.14 2pyoA1 GLY 44 HA2 -0.00 0.00 0.40 -0.51 4.01 3.91 2pyoA1 GLY 44 HA3 0.00 0.32 0.87 -0.51 4.01 4.69 2pyoA1 THR 45 H 0.02 0.63 -0.23 -0.55 8.28 8.15 2pyoA1 THR 45 HA -0.03 0.10 0.38 -0.75 4.39 4.10 2pyoA1 THR 45 HB 0.04 0.02 0.11 -0.04 4.32 4.44 2pyoA1 THR 45 HG23 -0.12 0.01 -0.11 -0.04 1.22 0.95 2pyoA1 VAL 46 H -0.02 0.18 -0.04 -0.55 8.24 7.82 2pyoA1 VAL 46 HA -0.13 0.13 0.48 -0.75 4.13 3.85 2pyoA1 VAL 46 HB 0.00 -0.04 0.03 -0.04 2.12 2.07 2pyoA1 VAL 46 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2pyoA1 VAL 46 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2pyoA1 ALA 47 H -0.01 -0.03 -0.39 -0.55 8.40 7.43 2pyoA1 ALA 47 HA -0.00 0.06 0.37 -0.75 4.34 4.02 2pyoA1 ALA 47 HB3 -0.01 0.07 0.12 -0.04 1.41 1.55 2pyoA1 LEU 48 H -0.02 0.78 0.03 -0.55 8.37 8.60 2pyoA1 LEU 48 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 2pyoA1 LEU 48 HB2 -0.03 0.11 0.15 -0.04 1.64 1.82 2pyoA1 LEU 48 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 2pyoA1 LEU 48 HG -0.01 0.09 0.07 -0.04 1.64 1.75 2pyoA1 LEU 48 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2pyoA1 LEU 48 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2pyoA1 ARG 49 H -0.06 0.29 -0.57 -0.55 8.46 7.57 2pyoA1 ARG 49 HA -0.07 0.01 0.42 -0.75 4.34 3.95 2pyoA1 ARG 49 HB2 -0.13 0.07 0.19 -0.04 1.90 1.99 2pyoA1 ARG 49 HB3 -0.09 0.13 0.19 -0.04 1.80 1.98 2pyoA1 ARG 49 HG2 -0.10 -0.02 -0.03 -0.04 1.67 1.48 2pyoA1 ARG 49 HG3 -0.10 -0.02 0.08 -0.04 1.67 1.59 2pyoA1 ARG 49 HD2 -0.14 -0.00 -0.00 -0.04 3.22 3.04 2pyoA1 ARG 49 HD3 -0.22 0.00 -0.01 -0.04 3.22 2.96 2pyoA1 GLU 50 H -0.02 0.58 -0.04 -0.55 8.60 8.57 2pyoA1 GLU 50 HA -0.07 -0.02 0.43 -0.75 4.29 3.88 2pyoA1 GLU 50 HB2 0.05 0.18 0.25 -0.04 2.09 2.53 2pyoA1 GLU 50 HB3 0.22 -0.05 -0.02 -0.04 1.99 2.10 2pyoA1 GLU 50 HG2 0.17 -0.03 0.03 -0.04 2.34 2.47 2pyoA1 GLU 50 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2pyoA1 ILE 51 H 0.01 0.52 -0.04 -0.55 8.25 8.19 2pyoA1 ILE 51 HA 0.06 0.01 0.40 -0.75 4.18 3.89 2pyoA1 ILE 51 HB -0.00 0.11 0.17 -0.04 1.89 2.12 2pyoA1 ILE 51 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 2pyoA1 ILE 51 HG13 -0.00 0.09 -0.04 -0.04 1.21 1.22 2pyoA1 ILE 51 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 2pyoA1 ILE 51 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2pyoA1 ARG 52 H -0.02 0.54 -0.14 -0.55 8.46 8.28 2pyoA1 ARG 52 HA -0.02 0.00 0.35 -0.75 4.34 3.91 2pyoA1 ARG 52 HB2 -0.05 0.15 0.16 -0.04 1.90 2.11 2pyoA1 ARG 52 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.70 2pyoA1 ARG 52 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 2pyoA1 ARG 52 HG3 -0.03 0.30 0.15 -0.04 1.67 2.05 2pyoA1 ARG 52 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.12 2pyoA1 ARG 52 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 2pyoA1 ARG 53 H -0.12 0.41 -0.19 -0.55 8.46 8.01 2pyoA1 ARG 53 HA -0.15 0.03 0.46 -0.75 4.34 3.92 2pyoA1 ARG 53 HB2 -0.23 -0.00 0.11 -0.04 1.90 1.74 2pyoA1 ARG 53 HB3 -0.44 0.05 0.20 -0.04 1.80 1.57 2pyoA1 ARG 53 HG2 -0.67 -0.00 -0.29 -0.04 1.67 0.67 2pyoA1 ARG 53 HG3 -0.28 -0.04 0.01 -0.04 1.67 1.32 2pyoA1 ARG 53 HD2 -0.99 0.00 -0.03 -0.04 3.22 2.17 2pyoA1 ARG 53 HD3 -0.36 -0.04 -0.03 -0.04 3.22 2.74 2pyoA1 TYR 54 H -0.08 0.71 0.04 -0.55 8.29 8.41 2pyoA1 TYR 54 HA -0.02 0.03 0.64 -0.75 4.56 4.45 2pyoA1 TYR 54 HB2 -0.03 0.07 0.09 -0.04 3.06 3.15 2pyoA1 TYR 54 HB3 -0.02 -0.03 0.07 -0.04 2.98 2.96 2pyoA1 TYR 54 HD2 -0.03 0.07 -0.03 -0.04 7.15 7.12 2pyoA1 TYR 54 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.72 2pyoA1 GLN 55 H 0.03 0.54 -0.17 -0.55 8.47 8.33 2pyoA1 GLN 55 HA 0.04 0.09 0.64 -0.75 4.36 4.38 2pyoA1 GLN 55 HB2 0.01 0.05 0.04 -0.04 2.15 2.21 2pyoA1 GLN 55 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 2pyoA1 GLN 55 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.33 2pyoA1 GLN 55 HG3 0.03 0.29 0.05 -0.04 2.39 2.72 2pyoA1 GLN 55 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 2pyoA1 GLN 55 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 2pyoA1 LYS 56 H -0.01 0.22 -0.42 -0.55 8.42 7.65 2pyoA1 LYS 56 HA -0.01 0.09 0.68 -0.75 4.32 4.33 2pyoA1 LYS 56 HB2 -0.03 0.15 0.15 -0.04 1.87 2.10 2pyoA1 LYS 56 HB3 -0.05 0.05 0.12 -0.04 1.79 1.87 2pyoA1 LYS 56 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 2pyoA1 LYS 56 HG3 -0.02 -0.01 0.15 -0.04 1.46 1.55 2pyoA1 LYS 56 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 2pyoA1 LYS 56 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2pyoA1 LYS 56 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.92 2pyoA1 LYS 56 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 2pyoA1 SER 57 H 0.01 0.15 -0.20 -0.55 8.46 7.88 2pyoA1 SER 57 HA 0.00 0.15 0.82 -0.75 4.49 4.71 2pyoA1 SER 57 HB2 0.02 -0.31 0.19 -0.04 3.95 3.81 2pyoA1 SER 57 HB3 -0.01 0.04 0.07 -0.04 3.93 3.98 2pyoA1 THR 58 H 0.02 -0.08 0.20 -0.55 8.28 7.87 2pyoA1 THR 58 HA 0.02 0.28 0.84 -0.75 4.39 4.78 2pyoA1 THR 58 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 2pyoA1 THR 58 HG23 0.01 0.02 -0.24 -0.04 1.22 0.97 2pyoA1 GLU 59 H 0.03 -0.12 0.13 -0.55 8.60 8.10 2pyoA1 GLU 59 HA 0.01 -0.01 0.41 -0.75 4.29 3.94 2pyoA1 GLU 59 HB2 0.03 0.11 0.03 -0.04 2.09 2.21 2pyoA1 GLU 59 HB3 0.03 -0.03 0.13 -0.04 1.99 2.07 2pyoA1 GLU 59 HG2 0.07 -0.13 0.03 -0.04 2.34 2.27 2pyoA1 GLU 59 HG3 0.08 0.07 -0.26 -0.04 2.34 2.19 2pyoA1 LEU 60 H -0.01 0.03 0.18 -0.55 8.37 8.03 2pyoA1 LEU 60 HA -0.04 0.11 0.55 -0.75 4.35 4.22 2pyoA1 LEU 60 HB2 -0.04 -0.04 0.16 -0.04 1.64 1.67 2pyoA1 LEU 60 HB3 -0.09 -0.02 0.05 -0.04 1.64 1.54 2pyoA1 LEU 60 HG -0.04 0.02 0.06 -0.04 1.64 1.65 2pyoA1 LEU 60 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.82 2pyoA1 LEU 60 HD23 -0.09 0.02 -0.02 -0.04 0.89 0.76 2pyoA1 LEU 61 H -0.06 0.10 0.16 -0.55 8.37 8.01 2pyoA1 LEU 61 HA -0.05 0.25 0.85 -0.75 4.35 4.65 2pyoA1 LEU 61 HB2 -0.08 -0.03 0.03 -0.04 1.64 1.52 2pyoA1 LEU 61 HB3 -0.16 -0.02 0.08 -0.04 1.64 1.50 2pyoA1 LEU 61 HG -0.04 0.12 -0.16 -0.04 1.64 1.52 2pyoA1 LEU 61 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 2pyoA1 LEU 61 HD23 -0.06 0.02 -0.19 -0.04 0.89 0.61 2pyoA1 ILE 62 H -0.08 0.05 -0.01 -0.55 8.25 7.67 2pyoA1 ILE 62 HA -0.01 0.19 0.84 -0.75 4.18 4.44 2pyoA1 ILE 62 HB -0.13 -0.03 0.02 -0.04 1.89 1.71 2pyoA1 ILE 62 HG12 0.02 0.07 -0.05 -0.04 1.49 1.49 2pyoA1 ILE 62 HG13 -0.04 -0.09 -0.12 -0.04 1.21 0.92 2pyoA1 ILE 62 HG23 0.12 0.04 -0.07 -0.04 0.93 0.99 2pyoA1 ILE 62 HD13 0.04 0.01 -0.04 -0.04 0.88 0.86 2pyoA1 ARG 63 H 0.02 0.15 0.08 -0.55 8.46 8.16 2pyoA1 ARG 63 HA 0.01 0.08 0.43 -0.75 4.34 4.11 2pyoA1 ARG 63 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 2pyoA1 ARG 63 HB3 0.02 -0.03 0.02 -0.04 1.80 1.77 2pyoA1 ARG 63 HG2 0.01 0.03 0.02 -0.04 1.67 1.70 2pyoA1 ARG 63 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 2pyoA1 ARG 63 HD2 0.01 0.06 0.03 -0.04 3.22 3.28 2pyoA1 ARG 63 HD3 0.02 -0.03 0.06 -0.04 3.22 3.23 2pyoA1 LYS 64 H 0.02 0.17 0.17 -0.55 8.42 8.22 2pyoA1 LYS 64 HA 0.06 0.10 0.32 -0.75 4.32 4.04 2pyoA1 LYS 64 HB2 0.03 -0.10 0.19 -0.04 1.87 1.95 2pyoA1 LYS 64 HB3 0.04 0.03 0.03 -0.04 1.79 1.84 2pyoA1 LYS 64 HG2 0.00 0.02 0.16 -0.04 1.46 1.60 2pyoA1 LYS 64 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 2pyoA1 LYS 64 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 2pyoA1 LYS 64 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 2pyoA1 LYS 64 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 2pyoA1 LYS 64 HE3 -0.02 0.04 0.05 -0.04 2.99 3.01 2pyoA1 LEU 65 H 0.03 0.12 -0.01 -0.55 8.37 7.97 2pyoA1 LEU 65 HA 0.02 0.03 0.37 -0.75 4.35 4.02 2pyoA1 LEU 65 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 2pyoA1 LEU 65 HB3 0.02 0.05 0.09 -0.04 1.64 1.75 2pyoA1 LEU 65 HG 0.00 0.01 -0.21 -0.04 1.64 1.40 2pyoA1 LEU 65 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2pyoA1 LEU 65 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2pyoA1 PRO 66 HA 0.00 0.05 0.39 -0.51 4.44 4.37 2pyoA1 PRO 66 HB2 0.06 0.09 0.01 -0.04 2.28 2.41 2pyoA1 PRO 66 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 2pyoA1 PRO 66 HG2 0.03 0.02 0.03 -0.04 2.03 2.06 2pyoA1 PRO 66 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 2pyoA1 PRO 66 HD2 0.05 0.18 -0.57 -0.04 3.68 3.30 2pyoA1 PRO 66 HD3 0.03 0.02 0.01 -0.04 3.65 3.67 2pyoA1 PHE 67 H 0.17 0.47 -0.41 -0.55 8.34 8.02 2pyoA1 PHE 67 HA -0.03 0.01 0.43 -0.75 4.62 4.28 2pyoA1 PHE 67 HB2 -0.01 0.02 -0.01 -0.04 3.15 3.10 2pyoA1 PHE 67 HB3 -0.03 0.15 0.15 -0.04 3.06 3.30 2pyoA1 PHE 67 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 2pyoA1 PHE 67 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 2pyoA1 PHE 67 HZ -0.01 0.07 -0.24 -0.04 7.32 7.10 2pyoA1 GLN 68 H 0.09 0.73 0.15 -0.55 8.47 8.90 2pyoA1 GLN 68 HA -0.16 -0.03 0.42 -0.75 4.36 3.84 2pyoA1 GLN 68 HB2 0.03 -0.01 0.07 -0.04 2.15 2.19 2pyoA1 GLN 68 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 2pyoA1 GLN 68 HG2 -0.09 0.02 -0.14 -0.04 2.40 2.16 2pyoA1 GLN 68 HG3 -0.15 -0.06 0.07 -0.04 2.39 2.22 2pyoA1 GLN 68 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2pyoA1 GLN 68 HE22 0.03 0.02 -0.03 -0.04 7.69 7.66 2pyoA1 ARG 69 H -0.06 0.70 -0.22 -0.55 8.46 8.32 2pyoA1 ARG 69 HA -0.08 -0.01 0.39 -0.75 4.34 3.88 2pyoA1 ARG 69 HB2 -0.05 0.15 0.13 -0.04 1.90 2.09 2pyoA1 ARG 69 HB3 -0.05 -0.02 -0.03 -0.04 1.80 1.65 2pyoA1 ARG 69 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.57 2pyoA1 ARG 69 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.56 2pyoA1 ARG 69 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.15 2pyoA1 ARG 69 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2pyoA1 LEU 70 H -0.18 0.43 -0.18 -0.55 8.37 7.89 2pyoA1 LEU 70 HA -0.13 0.00 0.41 -0.75 4.35 3.88 2pyoA1 LEU 70 HB2 -0.15 0.04 0.16 -0.04 1.64 1.65 2pyoA1 LEU 70 HB3 -0.42 0.14 0.23 -0.04 1.64 1.54 2pyoA1 LEU 70 HG -0.19 -0.02 -0.17 -0.04 1.64 1.22 2pyoA1 LEU 70 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 2pyoA1 LEU 70 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.72 2pyoA1 VAL 71 H -0.46 0.56 -0.01 -0.55 8.24 7.77 2pyoA1 VAL 71 HA -0.25 0.00 0.35 -0.75 4.13 3.48 2pyoA1 VAL 71 HB -0.45 0.10 0.19 -0.04 2.12 1.92 2pyoA1 VAL 71 HG13 -0.58 -0.02 -0.15 -0.04 0.97 0.18 2pyoA1 VAL 71 HG23 -0.54 0.04 0.03 -0.04 0.95 0.44 2pyoA1 ARG 72 H -0.28 0.52 -0.10 -0.55 8.46 8.04 2pyoA1 ARG 72 HA -0.03 -0.03 0.33 -0.75 4.34 3.85 2pyoA1 ARG 72 HB2 -0.09 0.12 0.12 -0.04 1.90 2.01 2pyoA1 ARG 72 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 2pyoA1 ARG 72 HG2 -0.09 -0.05 0.00 -0.04 1.67 1.50 2pyoA1 ARG 72 HG3 -0.32 0.07 0.10 -0.04 1.67 1.47 2pyoA1 ARG 72 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.06 2pyoA1 ARG 72 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2pyoA1 GLU 73 H -0.10 0.55 -0.18 -0.55 8.60 8.32 2pyoA1 GLU 73 HA -0.05 -0.02 0.46 -0.75 4.29 3.92 2pyoA1 GLU 73 HB2 -0.07 -0.01 0.14 -0.04 2.09 2.12 2pyoA1 GLU 73 HB3 -0.09 0.17 0.25 -0.04 1.99 2.27 2pyoA1 GLU 73 HG2 -0.08 0.01 -0.30 -0.04 2.34 1.94 2pyoA1 GLU 73 HG3 -0.06 -0.05 0.01 -0.04 2.34 2.20 2pyoA1 ILE 74 H -0.09 0.63 0.01 -0.55 8.25 8.25 2pyoA1 ILE 74 HA -0.15 -0.00 0.40 -0.75 4.18 3.67 2pyoA1 ILE 74 HB -0.05 0.12 0.18 -0.04 1.89 2.10 2pyoA1 ILE 74 HG12 -0.07 -0.03 0.03 -0.04 1.49 1.39 2pyoA1 ILE 74 HG13 -0.08 0.02 0.05 -0.04 1.21 1.16 2pyoA1 ILE 74 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 2pyoA1 ILE 74 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.72 2pyoA1 ALA 75 H 0.03 0.69 -0.03 -0.55 8.40 8.54 2pyoA1 ALA 75 HA 0.28 -0.01 0.41 -0.75 4.34 4.26 2pyoA1 ALA 75 HB3 0.32 -0.00 0.06 -0.04 1.41 1.75 2pyoA1 GLN 76 H 0.01 0.60 -0.19 -0.55 8.47 8.34 2pyoA1 GLN 76 HA 0.02 0.15 0.39 -0.75 4.36 4.17 2pyoA1 GLN 76 HB2 0.00 0.07 0.20 -0.04 2.15 2.38 2pyoA1 GLN 76 HB3 -0.05 0.26 0.18 -0.04 2.02 2.36 2pyoA1 GLN 76 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 2pyoA1 GLN 76 HG3 -0.03 0.00 -0.05 -0.04 2.39 2.27 2pyoA1 GLN 76 HE21 0.02 -0.30 0.16 -0.04 6.97 6.82 2pyoA1 GLN 76 HE22 0.02 0.13 0.09 -0.04 7.69 7.90 2pyoA1 ASP 77 H -0.23 0.40 -0.51 -0.55 8.40 7.51 2pyoA1 ASP 77 HA -0.14 0.04 0.55 -0.75 4.63 4.32 2pyoA1 ASP 77 HB2 -0.59 0.22 0.13 -0.04 2.71 2.43 2pyoA1 ASP 77 HB3 -0.41 -0.06 0.03 -0.04 2.70 2.21 2pyoA1 PHE 78 H -0.11 0.59 -0.04 -0.55 8.34 8.22 2pyoA1 PHE 78 HA -0.00 0.11 0.82 -0.75 4.62 4.79 2pyoA1 PHE 78 HB2 0.01 0.08 0.14 -0.04 3.15 3.33 2pyoA1 PHE 78 HB3 -0.00 -0.08 0.07 -0.04 3.06 3.01 2pyoA1 PHE 78 HD2 0.01 0.00 0.00 -0.04 7.28 7.25 2pyoA1 PHE 78 HE2 -0.00 -0.05 -0.05 -0.04 7.38 7.24 2pyoA1 PHE 78 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.21 2pyoA1 LYS 79 H 0.09 0.52 0.06 -0.55 8.42 8.54 2pyoA1 LYS 79 HA 0.05 0.05 0.49 -0.75 4.32 4.15 2pyoA1 LYS 79 HB2 0.06 0.09 -0.19 -0.04 1.87 1.79 2pyoA1 LYS 79 HB3 0.05 -0.06 -0.07 -0.04 1.79 1.66 2pyoA1 LYS 79 HG2 0.01 0.15 -0.16 -0.04 1.46 1.41 2pyoA1 LYS 79 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 2pyoA1 LYS 79 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2pyoA1 LYS 79 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.48 2pyoA1 LYS 79 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2pyoA1 LYS 79 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.96 2pyoA1 THR 80 H 0.02 0.11 0.09 -0.55 8.28 7.95 2pyoA1 THR 80 HA 0.02 0.19 0.88 -0.75 4.39 4.72 2pyoA1 THR 80 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 2pyoA1 THR 80 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 2pyoA1 ASP 81 H 0.02 0.13 0.17 -0.55 8.40 8.17 2pyoA1 ASP 81 HA 0.02 0.02 0.34 -0.75 4.63 4.26 2pyoA1 ASP 81 HB2 0.01 -0.04 -0.00 -0.04 2.71 2.63 2pyoA1 ASP 81 HB3 0.01 0.11 0.12 -0.04 2.70 2.90 2pyoA1 LEU 82 H 0.04 0.08 -0.11 -0.55 8.37 7.83 2pyoA1 LEU 82 HA -0.03 0.14 0.62 -0.75 4.35 4.32 2pyoA1 LEU 82 HB2 0.07 -0.01 -0.03 -0.04 1.64 1.63 2pyoA1 LEU 82 HB3 -0.16 0.04 -0.12 -0.04 1.64 1.36 2pyoA1 LEU 82 HG -0.00 0.06 -0.36 -0.04 1.64 1.30 2pyoA1 LEU 82 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2pyoA1 LEU 82 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 2pyoA1 ARG 83 H -0.09 0.17 0.18 -0.55 8.46 8.17 2pyoA1 ARG 83 HA 0.09 0.19 0.87 -0.75 4.34 4.74 2pyoA1 ARG 83 HB2 -0.02 -0.02 0.03 -0.04 1.90 1.85 2pyoA1 ARG 83 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 2pyoA1 ARG 83 HG2 0.03 0.07 -0.15 -0.04 1.67 1.57 2pyoA1 ARG 83 HG3 0.00 0.07 -0.12 -0.04 1.67 1.58 2pyoA1 ARG 83 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 2pyoA1 ARG 83 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2pyoA1 PHE 84 H 0.20 0.24 0.11 -0.55 8.34 8.34 2pyoA1 PHE 84 HA 0.01 0.18 0.93 -0.75 4.62 4.99 2pyoA1 PHE 84 HB2 0.01 -0.01 0.02 -0.04 3.15 3.14 2pyoA1 PHE 84 HB3 0.02 0.03 -0.06 -0.04 3.06 3.01 2pyoA1 PHE 84 HD2 0.02 -0.06 -0.22 -0.04 7.28 6.98 2pyoA1 PHE 84 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 2pyoA1 PHE 84 HZ 0.02 0.04 -0.11 -0.04 7.32 7.24 2pyoA1 GLN 85 H 0.08 0.14 0.15 -0.55 8.47 8.29 2pyoA1 GLN 85 HA 0.06 0.16 0.53 -0.75 4.36 4.36 2pyoA1 GLN 85 HB2 0.07 -0.14 0.15 -0.04 2.15 2.19 2pyoA1 GLN 85 HB3 0.05 -0.05 0.16 -0.04 2.02 2.14 2pyoA1 GLN 85 HG2 0.02 0.08 0.06 -0.04 2.40 2.52 2pyoA1 GLN 85 HG3 0.01 0.04 0.09 -0.04 2.39 2.49 2pyoA1 GLN 85 HE21 0.01 0.05 0.02 -0.04 6.97 7.00 2pyoA1 GLN 85 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2pyoA1 SER 86 H 0.06 0.21 0.20 -0.55 8.46 8.38 2pyoA1 SER 86 HA 0.07 0.14 0.42 -0.75 4.49 4.37 2pyoA1 SER 86 HB2 0.04 0.04 0.09 -0.04 3.95 4.07 2pyoA1 SER 86 HB3 0.04 0.07 0.15 -0.04 3.93 4.15 2pyoA1 SER 87 H 0.05 0.06 -0.18 -0.55 8.46 7.85 2pyoA1 SER 87 HA 0.04 0.15 0.49 -0.75 4.49 4.42 2pyoA1 SER 87 HB2 0.03 0.07 0.02 -0.04 3.95 4.04 2pyoA1 SER 87 HB3 0.03 0.06 0.07 -0.04 3.93 4.04 2pyoA1 ALA 88 H 0.10 0.08 -0.30 -0.55 8.40 7.73 2pyoA1 ALA 88 HA 0.09 0.10 0.42 -0.75 4.34 4.20 2pyoA1 ALA 88 HB3 0.19 0.05 0.11 -0.04 1.41 1.72 2pyoA1 VAL 89 H 0.15 0.39 -0.16 -0.55 8.24 8.07 2pyoA1 VAL 89 HA 0.07 0.04 0.32 -0.75 4.13 3.81 2pyoA1 VAL 89 HB 0.06 0.12 0.03 -0.04 2.12 2.29 2pyoA1 VAL 89 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.95 2pyoA1 VAL 89 HG23 -0.10 0.04 0.01 -0.04 0.95 0.86 2pyoA1 MET 90 H 0.07 0.21 -0.64 -0.55 8.47 7.57 2pyoA1 MET 90 HA 0.02 0.03 0.58 -0.75 4.52 4.40 2pyoA1 MET 90 HB2 0.04 0.05 0.21 -0.04 2.15 2.40 2pyoA1 MET 90 HB3 0.01 -0.02 0.02 -0.04 2.03 2.00 2pyoA1 MET 90 HG2 0.03 0.18 0.04 -0.04 2.63 2.84 2pyoA1 MET 90 HG3 0.02 -0.03 0.01 -0.04 2.56 2.52 2pyoA1 MET 90 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.07 2pyoA1 ALA 91 H 0.06 0.57 0.05 -0.55 8.40 8.54 2pyoA1 ALA 91 HA 0.03 0.03 0.51 -0.75 4.34 4.16 2pyoA1 ALA 91 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 2pyoA1 LEU 92 H 0.11 0.56 -0.10 -0.55 8.37 8.38 2pyoA1 LEU 92 HA 0.10 0.03 0.35 -0.75 4.35 4.08 2pyoA1 LEU 92 HB2 0.22 0.10 0.10 -0.04 1.64 2.01 2pyoA1 LEU 92 HB3 0.23 -0.02 0.00 -0.04 1.64 1.81 2pyoA1 LEU 92 HG 0.14 0.04 0.01 -0.04 1.64 1.78 2pyoA1 LEU 92 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 2pyoA1 LEU 92 HD23 0.09 0.00 -0.01 -0.04 0.89 0.94 2pyoA1 GLN 93 H 0.05 0.38 -0.32 -0.55 8.47 8.03 2pyoA1 GLN 93 HA -0.56 0.04 0.48 -0.75 4.36 3.56 2pyoA1 GLN 93 HB2 -0.40 0.12 0.14 -0.04 2.15 1.97 2pyoA1 GLN 93 HB3 -0.26 0.05 0.08 -0.04 2.02 1.85 2pyoA1 GLN 93 HG2 -0.61 -0.07 0.05 -0.04 2.40 1.73 2pyoA1 GLN 93 HG3 -2.41 -0.01 0.04 -0.04 2.39 -0.03 2pyoA1 GLN 93 HE21 -0.16 0.29 -0.06 -0.04 6.97 7.00 2pyoA1 GLN 93 HE22 -0.29 -0.18 0.01 -0.04 7.69 7.19 2pyoA1 GLU 94 H -0.04 0.56 -0.10 -0.55 8.60 8.47 2pyoA1 GLU 94 HA -0.05 0.02 0.48 -0.75 4.29 3.98 2pyoA1 GLU 94 HB2 -0.00 0.11 0.23 -0.04 2.09 2.39 2pyoA1 GLU 94 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2pyoA1 GLU 94 HG2 -0.03 0.03 0.12 -0.04 2.34 2.42 2pyoA1 GLU 94 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2pyoA1 ALA 95 H 0.02 0.60 -0.12 -0.55 8.40 8.36 2pyoA1 ALA 95 HA 0.04 0.05 0.51 -0.75 4.34 4.19 2pyoA1 ALA 95 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2pyoA1 SER 96 H 0.05 0.55 -0.11 -0.55 8.46 8.40 2pyoA1 SER 96 HA 0.13 0.04 0.39 -0.75 4.49 4.29 2pyoA1 SER 96 HB2 0.02 0.04 0.19 -0.04 3.95 4.15 2pyoA1 SER 96 HB3 0.19 -0.07 0.02 -0.04 3.93 4.03 2pyoA1 GLU 97 H -0.02 0.56 -0.11 -0.55 8.60 8.48 2pyoA1 GLU 97 HA 0.03 0.01 0.55 -0.75 4.29 4.13 2pyoA1 GLU 97 HB2 -0.04 0.14 0.15 -0.04 2.09 2.30 2pyoA1 GLU 97 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2pyoA1 GLU 97 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.21 2pyoA1 GLU 97 HG3 -0.18 0.31 0.16 -0.04 2.34 2.60 2pyoA1 ALA 98 H 0.03 0.47 -0.17 -0.55 8.40 8.19 2pyoA1 ALA 98 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2pyoA1 ALA 98 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 2pyoA1 TYR 99 H 0.16 0.57 -0.28 -0.55 8.29 8.19 2pyoA1 TYR 99 HA -0.01 0.00 0.35 -0.75 4.56 4.15 2pyoA1 TYR 99 HB2 -0.00 0.01 0.11 -0.04 3.06 3.14 2pyoA1 TYR 99 HB3 -0.00 0.12 0.22 -0.04 2.98 3.28 2pyoA1 TYR 99 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.11 2pyoA1 TYR 99 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.72 2pyoA1 LEU 100 H 0.06 0.58 -0.04 -0.55 8.37 8.42 2pyoA1 LEU 100 HA -0.46 0.00 0.38 -0.75 4.35 3.51 2pyoA1 LEU 100 HB2 0.04 0.04 0.20 -0.04 1.64 1.87 2pyoA1 LEU 100 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.52 2pyoA1 LEU 100 HG 0.15 0.18 0.11 -0.04 1.64 2.04 2pyoA1 LEU 100 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.93 2pyoA1 LEU 100 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.69 2pyoA1 VAL 101 H 0.01 0.76 -0.03 -0.55 8.24 8.44 2pyoA1 VAL 101 HA 0.18 -0.04 0.39 -0.75 4.13 3.90 2pyoA1 VAL 101 HB 0.02 0.14 0.19 -0.04 2.12 2.43 2pyoA1 VAL 101 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2pyoA1 VAL 101 HG23 0.04 0.02 0.06 -0.04 0.95 1.03 2pyoA1 GLY 102 H -0.05 0.71 -0.14 -0.55 8.43 8.40 2pyoA1 GLY 102 HA2 -0.02 -0.02 0.40 -0.51 4.01 3.86 2pyoA1 GLY 102 HA3 -0.06 0.09 0.34 -0.51 4.01 3.88 2pyoA1 LEU 103 H -0.30 0.50 -0.28 -0.55 8.37 7.75 2pyoA1 LEU 103 HA -0.20 0.00 0.45 -0.75 4.35 3.84 2pyoA1 LEU 103 HB2 -0.66 0.05 0.09 -0.04 1.64 1.08 2pyoA1 LEU 103 HB3 -0.59 0.12 0.18 -0.04 1.64 1.31 2pyoA1 LEU 103 HG -0.36 -0.07 -0.14 -0.04 1.64 1.04 2pyoA1 LEU 103 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.76 2pyoA1 LEU 103 HD23 -0.30 -0.00 -0.03 -0.04 0.89 0.52 2pyoA1 PHE 104 H -0.10 0.64 -0.04 -0.55 8.34 8.29 2pyoA1 PHE 104 HA -0.05 -0.04 0.50 -0.75 4.62 4.27 2pyoA1 PHE 104 HB2 -0.06 0.17 0.19 -0.04 3.15 3.41 2pyoA1 PHE 104 HB3 -0.04 -0.05 0.01 -0.04 3.06 2.94 2pyoA1 PHE 104 HD2 -0.05 -0.03 -0.08 -0.04 7.28 7.08 2pyoA1 PHE 104 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 2pyoA1 PHE 104 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 2pyoA1 GLU 105 H 0.05 0.53 -0.21 -0.55 8.60 8.42 2pyoA1 GLU 105 HA 0.05 0.01 0.41 -0.75 4.29 4.01 2pyoA1 GLU 105 HB2 0.01 0.18 0.18 -0.04 2.09 2.42 2pyoA1 GLU 105 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 2pyoA1 GLU 105 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2pyoA1 GLU 105 HG3 0.04 0.07 0.04 -0.04 2.34 2.45 2pyoA1 ASP 106 H -0.02 0.46 -0.09 -0.55 8.40 8.21 2pyoA1 ASP 106 HA -0.01 0.04 0.49 -0.75 4.63 4.40 2pyoA1 ASP 106 HB2 -0.05 0.09 0.14 -0.04 2.71 2.85 2pyoA1 ASP 106 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.62 2pyoA1 THR 107 H -0.00 0.62 -0.17 -0.55 8.28 8.18 2pyoA1 THR 107 HA 0.01 0.06 0.35 -0.75 4.39 4.06 2pyoA1 THR 107 HB 0.12 0.13 0.12 -0.04 4.32 4.64 2pyoA1 THR 107 HG23 0.07 -0.07 -0.22 -0.04 1.22 0.96 2pyoA1 ASN 108 H 0.06 0.59 -0.27 -0.55 8.53 8.36 2pyoA1 ASN 108 HA 0.04 -0.05 0.33 -0.75 4.76 4.33 2pyoA1 ASN 108 HB2 0.05 0.18 0.16 -0.04 2.88 3.23 2pyoA1 ASN 108 HB3 0.03 0.12 0.11 -0.04 2.79 3.01 2pyoA1 ASN 108 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 2pyoA1 ASN 108 HD22 0.02 0.04 -0.01 -0.04 7.74 7.74 2pyoA1 LEU 109 H 0.02 0.44 -0.24 -0.55 8.37 8.04 2pyoA1 LEU 109 HA 0.03 0.03 0.40 -0.75 4.35 4.05 2pyoA1 LEU 109 HB2 0.00 0.17 0.16 -0.04 1.64 1.93 2pyoA1 LEU 109 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 2pyoA1 LEU 109 HG 0.01 0.16 0.08 -0.04 1.64 1.85 2pyoA1 LEU 109 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2pyoA1 LEU 109 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2pyoA1 CYS 110 H 0.02 0.41 -0.31 -0.55 8.50 8.07 2pyoA1 CYS 110 HA 0.03 0.06 0.50 -0.75 4.58 4.42 2pyoA1 CYS 110 HB2 0.02 0.07 0.18 -0.04 2.97 3.20 2pyoA1 CYS 110 HB3 0.02 -0.08 0.06 -0.04 2.97 2.93 2pyoA1 ALA 111 H 0.04 0.51 -0.20 -0.55 8.40 8.21 2pyoA1 ALA 111 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 2pyoA1 ALA 111 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 2pyoA1 ILE 112 H 0.04 0.53 -0.17 -0.55 8.25 8.11 2pyoA1 ILE 112 HA 0.02 0.22 0.48 -0.75 4.18 4.14 2pyoA1 ILE 112 HB 0.04 0.08 0.12 -0.04 1.89 2.09 2pyoA1 ILE 112 HG12 0.02 0.04 0.06 -0.04 1.49 1.57 2pyoA1 ILE 112 HG13 0.03 0.10 0.06 -0.04 1.21 1.36 2pyoA1 ILE 112 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.88 2pyoA1 ILE 112 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.77 2pyoA1 HIS 113 H 0.14 0.36 -0.35 -0.55 8.41 8.01 2pyoA1 HIS 113 HA 0.00 0.03 0.47 -0.75 4.63 4.38 2pyoA1 HIS 113 HB2 0.00 0.08 0.15 -0.04 3.26 3.46 2pyoA1 HIS 113 HB3 0.00 0.11 0.11 -0.04 3.20 3.38 2pyoA1 HIS 113 HD2 0.00 -0.01 -0.11 -0.04 6.97 6.81 2pyoA1 HIS 113 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 2pyoA1 ALA 114 H 0.07 0.31 -0.49 -0.55 8.40 7.74 2pyoA1 ALA 114 HA -0.03 0.09 0.60 -0.75 4.34 4.24 2pyoA1 ALA 114 HB3 0.04 0.00 0.11 -0.04 1.41 1.51 2pyoA1 LYS 115 H -0.02 0.40 -0.78 -0.55 8.42 7.47 2pyoA1 LYS 115 HA -0.01 0.08 0.31 -0.75 4.32 3.95 2pyoA1 LYS 115 HB2 -0.02 0.18 0.08 -0.04 1.87 2.06 2pyoA1 LYS 115 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.86 2pyoA1 LYS 115 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 2pyoA1 LYS 115 HG3 -0.07 0.08 -0.20 -0.04 1.46 1.23 2pyoA1 LYS 115 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.59 2pyoA1 LYS 115 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 2pyoA1 LYS 115 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 2pyoA1 LYS 115 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2pyoA1 ARG 116 H 0.01 0.47 -0.05 -0.55 8.46 8.34 2pyoA1 ARG 116 HA 0.00 0.19 0.89 -0.75 4.34 4.66 2pyoA1 ARG 116 HB2 0.02 0.17 0.00 -0.04 1.90 2.04 2pyoA1 ARG 116 HB3 0.01 -0.33 0.14 -0.04 1.80 1.59 2pyoA1 ARG 116 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 2pyoA1 ARG 116 HG3 0.01 0.20 -0.23 -0.04 1.67 1.60 2pyoA1 ARG 116 HD2 0.01 -0.03 0.04 -0.04 3.22 3.21 2pyoA1 ARG 116 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 2pyoA1 VAL 117 H 0.01 -0.00 0.16 -0.55 8.24 7.86 2pyoA1 VAL 117 HA 0.01 0.22 0.74 -0.75 4.13 4.34 2pyoA1 VAL 117 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 2pyoA1 VAL 117 HG13 0.00 0.02 -0.23 -0.04 0.97 0.72 2pyoA1 VAL 117 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2pyoA1 THR 118 H 0.01 -0.03 0.11 -0.55 8.28 7.82 2pyoA1 THR 118 HA 0.00 0.18 0.87 -0.75 4.39 4.68 2pyoA1 THR 118 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2pyoA1 THR 118 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 2pyoA1 ILE 119 H 0.01 0.15 0.09 -0.55 8.25 7.95 2pyoA1 ILE 119 HA 0.04 0.09 0.52 -0.75 4.18 4.07 2pyoA1 ILE 119 HB 0.08 -0.00 -0.06 -0.04 1.89 1.87 2pyoA1 ILE 119 HG12 0.00 -0.00 0.08 -0.04 1.49 1.53 2pyoA1 ILE 119 HG13 0.05 -0.02 -0.04 -0.04 1.21 1.17 2pyoA1 ILE 119 HG23 0.05 0.04 -0.11 -0.04 0.93 0.86 2pyoA1 ILE 119 HD13 0.15 0.01 -0.07 -0.04 0.88 0.93 2pyoA1 MET 120 H 0.04 0.12 0.21 -0.55 8.47 8.29 2pyoA1 MET 120 HA 0.03 0.31 0.95 -0.75 4.52 5.06 2pyoA1 MET 120 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 2pyoA1 MET 120 HB3 0.02 -0.01 0.14 -0.04 2.03 2.14 2pyoA1 MET 120 HG2 0.02 0.06 -0.07 -0.04 2.63 2.59 2pyoA1 MET 120 HG3 0.02 0.08 -0.47 -0.04 2.56 2.16 2pyoA1 MET 120 HE3 0.01 0.03 -0.02 -0.04 2.10 2.07 2pyoA1 PRO 121 HA 0.02 0.08 0.45 -0.51 4.44 4.49 2pyoA1 PRO 121 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 2pyoA1 PRO 121 HB3 0.02 0.08 0.09 -0.04 2.02 2.16 2pyoA1 PRO 121 HG2 0.02 0.09 0.09 -0.04 2.03 2.19 2pyoA1 PRO 121 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2pyoA1 PRO 121 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 2pyoA1 PRO 121 HD3 0.03 0.21 0.24 -0.04 3.65 4.08 2pyoA1 LYS 122 H 0.02 0.17 -0.18 -0.55 8.42 7.87 2pyoA1 LYS 122 HA 0.01 0.10 0.44 -0.75 4.32 4.12 2pyoA1 LYS 122 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 2pyoA1 LYS 122 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 2pyoA1 LYS 122 HG2 0.02 -0.10 0.00 -0.04 1.46 1.34 2pyoA1 LYS 122 HG3 0.02 0.05 -0.16 -0.04 1.46 1.33 2pyoA1 LYS 122 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 2pyoA1 LYS 122 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2pyoA1 LYS 122 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 2pyoA1 LYS 122 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 2pyoA1 ASP 123 H 0.02 0.28 -0.37 -0.55 8.40 7.78 2pyoA1 ASP 123 HA 0.02 0.11 0.45 -0.75 4.63 4.45 2pyoA1 ASP 123 HB2 0.04 0.12 0.17 -0.04 2.71 2.99 2pyoA1 ASP 123 HB3 0.03 0.13 0.08 -0.04 2.70 2.90 2pyoA1 ILE 124 H 0.01 0.32 -0.06 -0.55 8.25 7.98 2pyoA1 ILE 124 HA -0.04 0.05 0.42 -0.75 4.18 3.86 2pyoA1 ILE 124 HB -0.01 0.11 0.15 -0.04 1.89 2.10 2pyoA1 ILE 124 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 2pyoA1 ILE 124 HG13 0.03 0.02 -0.04 -0.04 1.21 1.19 2pyoA1 ILE 124 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.71 2pyoA1 ILE 124 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 2pyoA1 GLN 125 H 0.00 0.48 -0.20 -0.55 8.47 8.20 2pyoA1 GLN 125 HA -0.00 0.03 0.39 -0.75 4.36 4.03 2pyoA1 GLN 125 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 2pyoA1 GLN 125 HB3 0.00 0.00 -0.02 -0.04 2.02 1.97 2pyoA1 GLN 125 HG2 0.00 0.00 -0.00 -0.04 2.40 2.37 2pyoA1 GLN 125 HG3 0.00 -0.01 0.00 -0.04 2.39 2.34 2pyoA1 GLN 125 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 2pyoA1 GLN 125 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 2pyoA1 LEU 126 H 0.00 0.60 -0.08 -0.55 8.37 8.34 2pyoA1 LEU 126 HA -0.00 0.00 0.39 -0.75 4.35 3.98 2pyoA1 LEU 126 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2pyoA1 LEU 126 HB3 -0.00 0.07 0.18 -0.04 1.64 1.85 2pyoA1 LEU 126 HG -0.03 -0.01 -0.23 -0.04 1.64 1.33 2pyoA1 LEU 126 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2pyoA1 LEU 126 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2pyoA1 ALA 127 H -0.02 0.53 -0.24 -0.55 8.40 8.14 2pyoA1 ALA 127 HA -0.02 0.03 0.38 -0.75 4.34 3.97 2pyoA1 ALA 127 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 2pyoA1 ARG 128 H -0.02 0.60 -0.11 -0.55 8.46 8.37 2pyoA1 ARG 128 HA 0.00 0.03 0.48 -0.75 4.34 4.10 2pyoA1 ARG 128 HB2 -0.00 0.12 0.14 -0.04 1.90 2.12 2pyoA1 ARG 128 HB3 0.02 -0.09 0.00 -0.04 1.80 1.68 2pyoA1 ARG 128 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 2pyoA1 ARG 128 HG3 -0.03 0.26 0.10 -0.04 1.67 1.96 2pyoA1 ARG 128 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 2pyoA1 ARG 128 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 2pyoA1 ARG 129 H -0.00 0.61 -0.17 -0.55 8.46 8.34 2pyoA1 ARG 129 HA 0.00 -0.16 0.40 -0.75 4.34 3.83 2pyoA1 ARG 129 HB2 0.00 -0.01 0.03 -0.04 1.90 1.89 2pyoA1 ARG 129 HB3 -0.00 0.14 0.18 -0.04 1.80 2.08 2pyoA1 ARG 129 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.56 2pyoA1 ARG 129 HG3 -0.00 0.05 -0.27 -0.04 1.67 1.40 2pyoA1 ARG 129 HD2 0.00 -0.10 -0.01 -0.04 3.22 3.06 2pyoA1 ARG 129 HD3 0.00 0.03 -0.10 -0.04 3.22 3.11 2pyoA1 ILE 130 H -0.01 0.61 -0.05 -0.55 8.25 8.25 2pyoA1 ILE 130 HA -0.01 0.04 0.49 -0.75 4.18 3.95 2pyoA1 ILE 130 HB -0.02 0.09 0.15 -0.04 1.89 2.07 2pyoA1 ILE 130 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 2pyoA1 ILE 130 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.11 2pyoA1 ILE 130 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2pyoA1 ILE 130 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.76 2pyoA1 ARG 131 H -0.00 0.37 -0.29 -0.55 8.46 7.99 2pyoA1 ARG 131 HA 0.00 0.08 0.52 -0.75 4.34 4.18 2pyoA1 ARG 131 HB2 0.01 -0.00 0.15 -0.04 1.90 2.02 2pyoA1 ARG 131 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 2pyoA1 ARG 131 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 2pyoA1 ARG 131 HG3 -0.01 0.11 0.05 -0.04 1.67 1.78 2pyoA1 ARG 131 HD2 -0.00 -0.03 -0.09 -0.04 3.22 3.05 2pyoA1 ARG 131 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2pyoA1 GLY 132 H 0.00 0.29 -0.41 -0.55 8.43 7.77 2pyoA1 GLY 132 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 2pyoA1 GLY 132 HA3 0.01 0.15 0.63 -0.51 4.01 4.29 2pyoA1 GLU 133 H 0.02 0.36 0.01 -0.55 8.60 8.44 2pyoA1 GLU 133 HA 0.01 0.16 0.58 -0.75 4.29 4.29 2pyoA1 GLU 133 HB2 0.04 -0.05 0.11 -0.04 2.09 2.15 2pyoA1 GLU 133 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 2pyoA1 GLU 133 HG2 0.05 0.02 -0.05 -0.04 2.34 2.32 2pyoA1 GLU 133 HG3 0.05 0.03 -0.13 -0.04 2.34 2.25 2pyoA1 ARG 134 H 0.01 0.19 -0.12 -0.55 8.46 7.98 2pyoA1 ARG 134 HA 0.01 0.15 0.61 -0.75 4.34 4.36 2pyoA1 ARG 134 HB2 0.01 -0.04 -0.11 -0.04 1.90 1.72 2pyoA1 ARG 134 HB3 0.01 -0.06 -0.26 -0.04 1.80 1.45 2pyoA1 ARG 134 HG2 0.00 0.01 -0.16 -0.04 1.67 1.48 2pyoA1 ARG 134 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 2pyoA1 ARG 134 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 2pyoA1 ARG 134 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2pyoA1 ALA 135 H 0.01 -0.07 -0.26 -0.55 8.40 7.52 2pyoA1 ALA 135 HA 0.00 0.14 0.43 -0.75 4.34 4.16 2pyoA1 ALA 135 HB3 0.00 0.02 0.07 -0.04 1.41 1.47