============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 4.928 17.659 1.066 -99.200 -91.000 TYR 21 0.840 1.670 25.475 -1.180 -99.200 -91.000 TYR 24 0.840 -4.013 27.522 0.860 -99.200 -91.000 TYR 27 0.840 -8.759 18.255 5.487 -99.200 -91.000 TRP 30 1.040 -1.241 19.383 14.595 -99.200 -91.000 TRP6 30 1.020 -2.949 20.377 15.888 -99.200 -91.000 PHE 45 1.000 -9.717 14.560 2.326 -99.200 -91.000 HIS 47 0.900 1.410 15.062 1.745 -99.200 -91.000 TYR 51 0.840 2.877 12.163 4.537 -99.200 -91.000 TYR 64 0.840 10.937 11.660 -0.152 -99.200 -91.000 TYR 66 0.840 13.044 14.792 -5.062 -99.200 -91.000 PHE 96 1.000 0.758 21.511 -2.062 -99.200 -91.000 TYR 103 0.840 -1.182 29.979 -2.102 -99.200 -91.000 TYR 107 0.840 -9.390 29.795 1.211 -99.200 -91.000 TYR 110 0.840 -10.247 28.854 6.620 -99.200 -91.000 PHE 113 1.000 -14.204 30.244 13.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pycA1 SER 1 HA 0.05 0.12 -0.20 -0.75 4.49 3.71 2pycA1 SER 1 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 2pycA1 SER 1 HB3 -0.03 0.12 -0.43 -0.04 3.93 3.56 2pycA1 LEU 2 H 0.11 0.67 0.26 -0.55 8.37 8.86 2pycA1 LEU 2 HA 0.32 0.07 0.41 -0.75 4.35 4.39 2pycA1 LEU 2 HB2 0.18 0.05 0.21 -0.04 1.64 2.04 2pycA1 LEU 2 HB3 0.12 -0.02 0.16 -0.04 1.64 1.87 2pycA1 LEU 2 HG 0.16 -0.07 -0.11 -0.04 1.64 1.58 2pycA1 LEU 2 HD13 0.33 0.00 0.02 -0.04 0.93 1.24 2pycA1 LEU 2 HD23 0.14 0.00 0.00 -0.04 0.89 0.99 2pycA1 LEU 3 H 0.08 0.18 -0.09 -0.55 8.37 7.98 2pycA1 LEU 3 HA 0.07 0.05 0.49 -0.75 4.35 4.21 2pycA1 LEU 3 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 2pycA1 LEU 3 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 2pycA1 LEU 3 HG 0.05 -0.01 0.05 -0.04 1.64 1.68 2pycA1 LEU 3 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2pycA1 LEU 3 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 2pycA1 GLU 4 H 0.04 0.21 -0.27 -0.55 8.60 8.04 2pycA1 GLU 4 HA 0.08 0.01 0.48 -0.75 4.29 4.11 2pycA1 GLU 4 HB2 -0.17 0.32 0.11 -0.04 2.09 2.31 2pycA1 GLU 4 HB3 -0.08 -0.03 0.00 -0.04 1.99 1.85 2pycA1 GLU 4 HG2 -0.07 -0.02 0.05 -0.04 2.34 2.26 2pycA1 GLU 4 HG3 -0.06 -0.12 0.02 -0.04 2.34 2.13 2pycA1 PHE 5 H 0.30 0.67 -0.10 -0.55 8.34 8.67 2pycA1 PHE 5 HA 0.14 0.00 0.43 -0.75 4.62 4.43 2pycA1 PHE 5 HB2 0.24 0.12 0.07 -0.04 3.15 3.53 2pycA1 PHE 5 HB3 0.15 0.10 0.15 -0.04 3.06 3.41 2pycA1 PHE 5 HD2 0.09 -0.02 0.01 -0.04 7.28 7.33 2pycA1 PHE 5 HE2 -0.19 0.03 -0.02 -0.04 7.38 7.16 2pycA1 PHE 5 HZ -0.60 -0.00 -0.07 -0.04 7.32 6.61 2pycA1 GLY 6 H 0.12 0.52 -0.24 -0.55 8.43 8.29 2pycA1 GLY 6 HA2 -0.16 -0.04 0.34 -0.51 4.01 3.64 2pycA1 GLY 6 HA3 -0.00 0.04 0.34 -0.51 4.01 3.87 2pycA1 LYS 7 H 0.07 0.51 -0.13 -0.55 8.42 8.31 2pycA1 LYS 7 HA 0.04 -0.01 0.45 -0.75 4.32 4.04 2pycA1 LYS 7 HB2 0.06 -0.01 0.12 -0.04 1.87 1.99 2pycA1 LYS 7 HB3 0.11 0.12 0.19 -0.04 1.79 2.17 2pycA1 LYS 7 HG2 0.12 0.02 -0.19 -0.04 1.46 1.37 2pycA1 LYS 7 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 2pycA1 LYS 7 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2pycA1 LYS 7 HD3 0.06 0.01 -0.00 -0.04 1.68 1.71 2pycA1 LYS 7 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2pycA1 LYS 7 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2pycA1 MET 8 H 0.14 0.66 -0.10 -0.55 8.47 8.62 2pycA1 MET 8 HA 0.14 -0.00 0.37 -0.75 4.52 4.28 2pycA1 MET 8 HB2 0.12 0.06 0.07 -0.04 2.15 2.36 2pycA1 MET 8 HB3 0.15 0.11 0.11 -0.04 2.03 2.35 2pycA1 MET 8 HG2 -0.01 -0.03 -0.13 -0.04 2.63 2.42 2pycA1 MET 8 HG3 -0.18 -0.03 -0.02 -0.04 2.56 2.29 2pycA1 MET 8 HE3 -0.55 0.00 -0.11 -0.04 2.10 1.40 2pycA1 ILE 9 H -0.07 0.62 -0.14 -0.55 8.25 8.10 2pycA1 ILE 9 HA -0.04 0.01 0.48 -0.75 4.18 3.87 2pycA1 ILE 9 HB -0.20 0.10 0.17 -0.04 1.89 1.92 2pycA1 ILE 9 HG12 -0.18 -0.04 -0.02 -0.04 1.49 1.21 2pycA1 ILE 9 HG13 -0.49 0.14 0.05 -0.04 1.21 0.86 2pycA1 ILE 9 HG23 -0.24 0.00 -0.17 -0.04 0.93 0.48 2pycA1 ILE 9 HD13 -1.04 -0.04 -0.13 -0.04 0.88 -0.37 2pycA1 LEU 10 H -0.02 0.50 -0.08 -0.55 8.37 8.22 2pycA1 LEU 10 HA 0.00 0.11 0.37 -0.75 4.35 4.07 2pycA1 LEU 10 HB2 -0.00 -0.09 0.08 -0.04 1.64 1.59 2pycA1 LEU 10 HB3 0.02 0.09 0.17 -0.04 1.64 1.88 2pycA1 LEU 10 HG 0.01 0.03 -0.30 -0.04 1.64 1.35 2pycA1 LEU 10 HD13 -0.00 -0.06 -0.36 -0.04 0.93 0.46 2pycA1 LEU 10 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2pycA1 GLU 11 H 0.04 0.66 -0.09 -0.55 8.60 8.66 2pycA1 GLU 11 HA 0.04 -0.02 0.34 -0.75 4.29 3.89 2pycA1 GLU 11 HB2 0.09 0.12 0.14 -0.04 2.09 2.40 2pycA1 GLU 11 HB3 0.08 -0.03 -0.06 -0.04 1.99 1.94 2pycA1 GLU 11 HG2 0.06 -0.06 -0.00 -0.04 2.34 2.30 2pycA1 GLU 11 HG3 0.08 0.11 0.02 -0.04 2.34 2.51 2pycA1 GLU 12 H 0.03 0.48 -0.22 -0.55 8.60 8.34 2pycA1 GLU 12 HA 0.03 0.03 0.44 -0.75 4.29 4.03 2pycA1 GLU 12 HB2 0.02 0.05 0.21 -0.04 2.09 2.33 2pycA1 GLU 12 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 2pycA1 GLU 12 HG2 0.02 0.11 0.02 -0.04 2.34 2.45 2pycA1 GLU 12 HG3 0.00 -0.14 -0.19 -0.04 2.34 1.97 2pycA1 THR 13 H 0.01 0.55 -0.00 -0.55 8.28 8.29 2pycA1 THR 13 HA 0.02 0.20 0.69 -0.75 4.39 4.54 2pycA1 THR 13 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 2pycA1 THR 13 HG23 0.05 0.00 -0.11 -0.04 1.22 1.12 2pycA1 GLY 14 H 0.01 0.64 0.05 -0.55 8.43 8.58 2pycA1 GLY 14 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 2pycA1 GLY 14 HA3 -0.01 0.07 0.52 -0.51 4.01 4.07 2pycA1 LYS 16 H -0.01 0.07 -0.46 -0.55 8.42 7.47 2pycA1 LYS 16 HA -0.07 0.13 0.73 -0.75 4.32 4.35 2pycA1 LYS 16 HB2 0.00 -0.01 -0.10 -0.04 1.87 1.72 2pycA1 LYS 16 HB3 -0.17 -0.00 -0.19 -0.04 1.79 1.38 2pycA1 LYS 16 HG2 -0.24 -0.01 -0.06 -0.04 1.46 1.10 2pycA1 LYS 16 HG3 -0.17 0.12 -0.15 -0.04 1.46 1.21 2pycA1 LYS 16 HD2 -0.47 -0.00 -0.10 -0.04 1.69 1.08 2pycA1 LYS 16 HD3 -0.88 -0.04 -0.09 -0.04 1.68 0.63 2pycA1 LYS 16 HE2 -0.39 0.07 -0.03 -0.04 2.99 2.60 2pycA1 LYS 16 HE3 -1.44 -0.04 -0.04 -0.04 2.99 1.43 2pycA1 LEU 17 H -0.04 0.16 0.06 -0.55 8.37 8.00 2pycA1 LEU 17 HA -0.01 0.06 0.46 -0.75 4.35 4.11 2pycA1 LEU 17 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.55 2pycA1 LEU 17 HB3 -0.00 0.18 -0.04 -0.04 1.64 1.73 2pycA1 LEU 17 HG -0.02 0.03 0.02 -0.04 1.64 1.63 2pycA1 LEU 17 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2pycA1 LEU 17 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 2pycA1 ALA 18 H -0.01 0.21 0.15 -0.55 8.40 8.21 2pycA1 ALA 18 HA 0.09 0.07 0.22 -0.75 4.34 3.97 2pycA1 ALA 18 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2pycA1 ILE 19 H 0.01 0.17 -0.08 -0.55 8.25 7.80 2pycA1 ILE 19 HA 0.04 0.04 0.78 -0.75 4.18 4.29 2pycA1 ILE 19 HB 0.02 0.01 0.11 -0.04 1.89 2.00 2pycA1 ILE 19 HG12 0.06 0.05 -0.02 -0.04 1.49 1.54 2pycA1 ILE 19 HG13 0.04 -0.11 -0.09 -0.04 1.21 1.01 2pycA1 ILE 19 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 2pycA1 ILE 19 HD13 0.04 0.02 -0.01 -0.04 0.88 0.89 2pycA1 PRO 20 HA 0.04 -0.02 0.31 -0.51 4.44 4.25 2pycA1 PRO 20 HB2 0.03 0.04 0.06 -0.04 2.28 2.37 2pycA1 PRO 20 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 2pycA1 PRO 20 HG2 0.00 0.05 -0.14 -0.04 2.03 1.91 2pycA1 PRO 20 HG3 0.01 0.05 0.01 -0.04 2.03 2.05 2pycA1 PRO 20 HD2 -0.02 0.06 0.03 -0.04 3.68 3.71 2pycA1 PRO 20 HD3 0.00 0.16 0.50 -0.04 3.65 4.27 2pycA1 SER 21 H -0.04 0.51 -0.19 -0.55 8.46 8.20 2pycA1 SER 21 HA -0.03 0.05 0.32 -0.75 4.49 4.07 2pycA1 SER 21 HB2 -0.22 0.23 -0.10 -0.04 3.95 3.81 2pycA1 SER 21 HB3 -0.67 -0.04 -0.10 -0.04 3.93 3.08 2pycA1 TYR 22 H 0.02 0.62 0.05 -0.55 8.29 8.43 2pycA1 TYR 22 HA -0.04 0.23 1.09 -0.75 4.56 5.08 2pycA1 TYR 22 HB2 -0.26 0.02 0.06 -0.04 3.06 2.84 2pycA1 TYR 22 HB3 -0.31 -0.02 0.01 -0.04 2.98 2.62 2pycA1 TYR 22 HD2 -0.51 -0.02 -0.14 -0.04 7.15 6.44 2pycA1 TYR 22 HE2 -0.40 -0.02 -0.12 -0.04 6.85 6.27 2pycA1 SER 23 H 0.09 0.18 0.03 -0.55 8.46 8.22 2pycA1 SER 23 HA 0.15 0.08 0.07 -0.75 4.49 4.04 2pycA1 SER 23 HB2 0.11 0.00 0.08 -0.04 3.95 4.10 2pycA1 SER 23 HB3 0.09 -0.03 0.01 -0.04 3.93 3.96 2pycA1 SER 24 H 0.15 0.08 -0.43 -0.55 8.46 7.70 2pycA1 SER 24 HA 0.16 0.33 0.76 -0.75 4.49 4.99 2pycA1 SER 24 HB2 0.11 0.03 0.21 -0.04 3.95 4.27 2pycA1 SER 24 HB3 0.11 0.01 -0.07 -0.04 3.93 3.93 2pycA1 TYR 25 H 0.26 0.37 -0.14 -0.55 8.29 8.22 2pycA1 TYR 25 HA 0.05 0.26 0.67 -0.75 4.56 4.79 2pycA1 TYR 25 HB2 0.00 0.08 0.02 -0.04 3.06 3.12 2pycA1 TYR 25 HB3 0.09 -0.00 0.13 -0.04 2.98 3.15 2pycA1 TYR 25 HD2 -0.11 0.02 -0.20 -0.04 7.15 6.82 2pycA1 TYR 25 HE2 -0.70 -0.12 -0.07 -0.04 6.85 5.92 2pycA1 GLY 26 H -0.34 0.62 0.34 -0.55 8.43 8.51 2pycA1 GLY 26 HA2 -0.59 0.07 0.39 -0.51 4.01 3.37 2pycA1 GLY 26 HA3 -0.27 -0.23 0.44 -0.51 4.01 3.44 2pycA1 CYS 27 H -0.12 -0.10 0.20 -0.55 8.50 7.94 2pycA1 CYS 27 HA -0.09 0.22 0.64 -0.75 4.58 4.60 2pycA1 CYS 27 HB2 -0.19 -0.09 -0.10 -0.04 2.97 2.54 2pycA1 CYS 27 HB3 -0.38 0.27 0.07 -0.04 2.97 2.89 2pycA1 TYR 28 H 0.16 -0.12 0.05 -0.55 8.29 7.83 2pycA1 TYR 28 HA 0.08 0.53 1.29 -0.75 4.56 5.71 2pycA1 TYR 28 HB2 0.15 -0.04 -0.03 -0.04 3.06 3.10 2pycA1 TYR 28 HB3 0.12 0.05 -0.20 -0.04 2.98 2.91 2pycA1 TYR 28 HD2 0.07 -0.04 -0.09 -0.04 7.15 7.04 2pycA1 TYR 28 HE2 0.06 0.10 -0.39 -0.04 6.85 6.58 2pycA1 CYS 29 H 0.22 0.38 -0.02 -0.55 8.50 8.54 2pycA1 CYS 29 HA 0.26 0.09 0.82 -0.75 4.58 5.00 2pycA1 CYS 29 HB2 0.30 -0.13 0.23 -0.04 2.97 3.33 2pycA1 CYS 29 HB3 0.25 0.12 0.11 -0.04 2.97 3.41 2pycA1 GLY 30 H 0.24 0.10 0.14 -0.55 8.43 8.36 2pycA1 GLY 30 HA2 0.23 -0.12 0.31 -0.51 4.01 3.92 2pycA1 GLY 30 HA3 0.22 0.43 0.91 -0.51 4.01 5.06 2pycA1 TRP 31 H 0.36 0.10 0.13 -0.55 7.97 8.01 2pycA1 TRP 31 HA 0.10 -0.04 0.29 -0.75 4.62 4.22 2pycA1 TRP 31 HB2 0.07 -0.04 0.14 -0.04 3.23 3.36 2pycA1 TRP 31 HB3 0.06 -0.03 0.14 -0.04 3.23 3.36 2pycA1 TRP 31 HD1 0.06 -0.01 -0.03 -0.04 7.22 7.20 2pycA1 TRP 31 HE1 0.04 -0.02 -0.05 -0.04 10.20 10.13 2pycA1 TRP 31 HE3 0.04 0.02 0.01 -0.04 7.59 7.62 2pycA1 TRP 31 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 2pycA1 TRP 31 HZ3 0.03 -0.01 -0.01 -0.04 7.13 7.10 2pycA1 TRP 31 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.15 2pycA1 GLY 32 H -0.08 0.01 -0.09 -0.55 8.43 7.72 2pycA1 GLY 32 HA2 -0.56 0.14 0.60 -0.51 4.01 3.68 2pycA1 GLY 32 HA3 -0.77 -0.11 0.32 -0.51 4.01 2.94 2pycA1 GLY 33 H -0.27 0.06 0.02 -0.55 8.43 7.70 2pycA1 GLY 33 HA2 -0.48 0.38 0.48 -0.51 4.01 3.89 2pycA1 GLY 33 HA3 0.09 0.05 0.42 -0.51 4.01 4.06 2pycA1 LYS 34 H -0.51 0.43 0.18 -0.55 8.42 7.97 2pycA1 LYS 34 HA 0.10 0.07 0.42 -0.75 4.32 4.15 2pycA1 LYS 34 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.95 2pycA1 LYS 34 HB3 -0.06 0.01 0.01 -0.04 1.79 1.71 2pycA1 LYS 34 HG2 -0.12 -0.10 -0.03 -0.04 1.46 1.18 2pycA1 LYS 34 HG3 -0.07 0.22 -0.21 -0.04 1.46 1.36 2pycA1 LYS 34 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 2pycA1 LYS 34 HD3 -0.04 -0.08 -0.03 -0.04 1.68 1.49 2pycA1 LYS 34 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.83 2pycA1 LYS 34 HE3 -0.01 0.18 0.00 -0.04 2.99 3.11 2pycA1 GLY 35 H 0.08 0.06 0.02 -0.55 8.43 8.04 2pycA1 GLY 35 HA2 0.03 0.20 -0.34 -0.51 4.01 3.40 2pycA1 GLY 35 HA3 -0.01 0.08 -0.07 -0.51 4.01 3.51 2pycA1 THR 36 H 0.01 0.63 0.05 -0.55 8.28 8.41 2pycA1 THR 36 HA -0.02 0.10 0.51 -0.75 4.39 4.22 2pycA1 THR 36 HB -0.03 0.03 0.15 -0.04 4.32 4.43 2pycA1 THR 36 HG23 -0.06 0.04 -0.08 -0.04 1.22 1.07 2pycA1 PRO 37 HA 0.08 -0.11 0.43 -0.51 4.44 4.33 2pycA1 PRO 37 HB2 -0.07 0.01 -0.08 -0.04 2.28 2.10 2pycA1 PRO 37 HB3 0.08 -0.12 -0.29 -0.04 2.02 1.65 2pycA1 PRO 37 HG2 -0.44 0.02 -0.02 -0.04 2.03 1.55 2pycA1 PRO 37 HG3 0.07 0.06 -0.11 -0.04 2.03 2.01 2pycA1 PRO 37 HD2 -0.18 0.09 0.14 -0.04 3.68 3.69 2pycA1 PRO 37 HD3 0.60 0.41 -0.27 -0.04 3.65 4.36 2pycA1 LYS 38 H -0.21 -0.06 0.20 -0.55 8.42 7.79 2pycA1 LYS 38 HA -0.30 0.21 0.48 -0.75 4.32 3.96 2pycA1 LYS 38 HB2 -0.88 -0.17 0.20 -0.04 1.87 0.99 2pycA1 LYS 38 HB3 -1.57 0.04 0.06 -0.04 1.79 0.27 2pycA1 LYS 38 HG2 -0.56 0.01 0.12 -0.04 1.46 0.99 2pycA1 LYS 38 HG3 -1.32 -0.04 0.11 -0.04 1.46 0.16 2pycA1 LYS 38 HD2 -1.07 0.03 0.01 -0.04 1.69 0.63 2pycA1 LYS 38 HD3 -0.54 -0.02 0.06 -0.04 1.68 1.14 2pycA1 LYS 38 HE2 -0.21 0.06 -0.06 -0.04 2.99 2.74 2pycA1 LYS 38 HE3 -0.14 0.08 -0.00 -0.04 2.99 2.88 2pycA1 ASP 39 H -0.13 0.01 0.01 -0.55 8.40 7.74 2pycA1 ASP 39 HA -0.03 0.28 0.54 -0.75 4.63 4.66 2pycA1 ASP 39 HB2 0.06 0.00 0.16 -0.04 2.71 2.89 2pycA1 ASP 39 HB3 0.01 0.19 -0.21 -0.04 2.70 2.65 2pycA1 ALA 40 H 0.04 0.27 0.11 -0.55 8.40 8.27 2pycA1 ALA 40 HA 0.03 0.08 0.32 -0.75 4.34 4.01 2pycA1 ALA 40 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 2pycA1 THR 41 H 0.12 0.13 -0.22 -0.55 8.28 7.76 2pycA1 THR 41 HA 0.22 0.14 0.38 -0.75 4.39 4.39 2pycA1 THR 41 HB 0.05 -0.09 0.03 -0.04 4.32 4.27 2pycA1 THR 41 HG23 -0.18 0.02 -0.15 -0.04 1.22 0.86 2pycA1 ASP 42 H 0.17 0.08 -0.20 -0.55 8.40 7.89 2pycA1 ASP 42 HA 0.27 0.11 0.40 -0.75 4.63 4.65 2pycA1 ASP 42 HB2 0.06 -0.01 0.16 -0.04 2.71 2.89 2pycA1 ASP 42 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 2pycA1 ARG 43 H 0.07 0.48 -0.25 -0.55 8.46 8.21 2pycA1 ARG 43 HA 0.05 0.03 0.49 -0.75 4.34 4.15 2pycA1 ARG 43 HB2 0.02 0.13 0.08 -0.04 1.90 2.09 2pycA1 ARG 43 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 2pycA1 ARG 43 HG2 -0.11 0.00 -0.05 -0.04 1.67 1.47 2pycA1 ARG 43 HG3 -0.03 0.02 -0.23 -0.04 1.67 1.39 2pycA1 ARG 43 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.07 2pycA1 ARG 43 HD3 -0.09 0.04 -0.10 -0.04 3.22 3.04 2pycA1 CYS 44 H 0.09 0.45 -0.22 -0.55 8.50 8.26 2pycA1 CYS 44 HA -0.06 0.01 0.42 -0.75 4.58 4.20 2pycA1 CYS 44 HB2 0.09 0.22 0.13 -0.04 2.97 3.37 2pycA1 CYS 44 HB3 -0.50 -0.04 0.01 -0.04 2.97 2.41 2pycA1 CYS 45 H 0.20 0.31 -0.27 -0.55 8.50 8.19 2pycA1 CYS 45 HA 0.14 0.02 0.46 -0.75 4.58 4.45 2pycA1 CYS 45 HB2 0.30 0.01 -0.07 -0.04 2.97 3.17 2pycA1 CYS 45 HB3 0.28 0.32 -0.36 -0.04 2.97 3.16 2pycA1 PHE 46 H 0.18 0.47 -0.09 -0.55 8.34 8.35 2pycA1 PHE 46 HA -0.40 0.09 0.45 -0.75 4.62 4.01 2pycA1 PHE 46 HB2 -0.57 -0.01 0.06 -0.04 3.15 2.58 2pycA1 PHE 46 HB3 -0.21 0.05 0.16 -0.04 3.06 3.03 2pycA1 PHE 46 HD2 -1.05 0.02 -0.16 -0.04 7.28 6.05 2pycA1 PHE 46 HE2 -0.18 0.01 -0.13 -0.04 7.38 7.04 2pycA1 PHE 46 HZ -0.12 0.17 -0.52 -0.04 7.32 6.81 2pycA1 VAL 47 H 0.09 0.66 -0.10 -0.55 8.24 8.33 2pycA1 VAL 47 HA -0.15 -0.02 0.42 -0.75 4.13 3.63 2pycA1 VAL 47 HB -0.02 0.12 0.13 -0.04 2.12 2.30 2pycA1 VAL 47 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.77 2pycA1 VAL 47 HG23 0.09 0.01 0.03 -0.04 0.95 1.04 2pycA1 HIS 48 H -0.01 0.53 -0.23 -0.55 8.41 8.15 2pycA1 HIS 48 HA -0.28 -0.02 0.41 -0.75 4.63 3.99 2pycA1 HIS 48 HB2 -0.22 0.06 0.13 -0.04 3.26 3.20 2pycA1 HIS 48 HB3 -0.16 0.12 0.17 -0.04 3.20 3.29 2pycA1 HIS 48 HD2 -0.44 0.24 -0.16 -0.04 6.97 6.57 2pycA1 HIS 48 HE1 -0.77 -0.02 -0.08 -0.04 7.75 6.83 2pycA1 ASP 49 H -0.15 0.67 -0.16 -0.55 8.40 8.22 2pycA1 ASP 49 HA -0.23 -0.01 0.44 -0.75 4.63 4.08 2pycA1 ASP 49 HB2 -0.27 0.15 0.22 -0.04 2.71 2.76 2pycA1 ASP 49 HB3 -0.13 -0.08 -0.01 -0.04 2.70 2.43 2pycA1 CYS 50 H -0.40 0.57 -0.14 -0.55 8.50 7.99 2pycA1 CYS 50 HA -0.23 0.00 0.41 -0.75 4.58 4.01 2pycA1 CYS 50 HB2 -0.27 0.17 0.16 -0.04 2.97 3.00 2pycA1 CYS 50 HB3 -0.19 -0.10 0.01 -0.04 2.97 2.65 2pycA1 CYS 51 H -0.23 0.58 -0.22 -0.55 8.50 8.09 2pycA1 CYS 51 HA -0.10 -0.02 0.39 -0.75 4.58 4.10 2pycA1 CYS 51 HB2 -0.17 0.12 0.14 -0.04 2.97 3.02 2pycA1 CYS 51 HB3 -0.30 0.10 0.18 -0.04 2.97 2.91 2pycA1 TYR 52 H -0.22 0.61 -0.05 -0.55 8.29 8.08 2pycA1 TYR 52 HA -0.17 -0.02 0.45 -0.75 4.56 4.06 2pycA1 TYR 52 HB2 -0.21 0.18 0.17 -0.04 3.06 3.15 2pycA1 TYR 52 HB3 -0.13 -0.04 -0.03 -0.04 2.98 2.74 2pycA1 TYR 52 HD2 -0.20 -0.00 -0.06 -0.04 7.15 6.85 2pycA1 TYR 52 HE2 -0.11 -0.02 -0.06 -0.04 6.85 6.62 2pycA1 GLY 53 H -0.05 0.52 -0.29 -0.55 8.43 8.06 2pycA1 GLY 53 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2pycA1 GLY 53 HA3 -0.06 0.03 0.30 -0.51 4.01 3.77 2pycA1 ASN 54 H -0.05 0.41 -0.45 -0.55 8.53 7.89 2pycA1 ASN 54 HA -0.04 0.02 0.58 -0.75 4.76 4.57 2pycA1 ASN 54 HB2 -0.05 0.01 0.11 -0.04 2.88 2.90 2pycA1 ASN 54 HB3 -0.05 0.22 0.08 -0.04 2.79 3.00 2pycA1 ASN 54 HD21 -0.03 -0.09 0.02 -0.04 7.03 6.89 2pycA1 ASN 54 HD22 -0.04 0.05 -0.05 -0.04 7.74 7.67 2pycA1 LEU 55 H -0.04 0.56 -0.55 -0.55 8.37 7.80 2pycA1 LEU 55 HA -0.04 0.09 0.79 -0.75 4.35 4.44 2pycA1 LEU 55 HB2 -0.09 0.12 0.22 -0.04 1.64 1.86 2pycA1 LEU 55 HB3 -0.07 -0.19 0.06 -0.04 1.64 1.41 2pycA1 LEU 55 HG -0.04 0.24 -0.11 -0.04 1.64 1.70 2pycA1 LEU 55 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 2pycA1 LEU 55 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.65 2pycA1 PRO 56 HA -0.02 0.11 0.24 -0.51 4.44 4.26 2pycA1 PRO 56 HB2 -0.02 -0.09 0.11 -0.04 2.28 2.24 2pycA1 PRO 56 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 2pycA1 PRO 56 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 2pycA1 PRO 56 HG3 -0.02 0.08 0.06 -0.04 2.03 2.12 2pycA1 PRO 56 HD2 -0.03 0.28 -0.35 -0.04 3.68 3.54 2pycA1 PRO 56 HD3 -0.03 0.43 -0.25 -0.04 3.65 3.75 2pycA1 ASP 59 H -0.03 0.11 -0.06 -0.55 8.40 7.88 2pycA1 ASP 59 HA -0.02 0.16 0.57 -0.75 4.63 4.59 2pycA1 ASP 59 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.69 2pycA1 ASP 59 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.77 2pycA1 CYS 61 H -0.05 0.56 -0.29 -0.55 8.50 8.18 2pycA1 CYS 61 HA -0.04 0.05 0.81 -0.75 4.58 4.65 2pycA1 CYS 61 HB2 -0.10 0.20 0.04 -0.04 2.97 3.08 2pycA1 CYS 61 HB3 -0.07 -0.13 0.06 -0.04 2.97 2.78 2pycA1 ASN 67 H -0.06 0.06 0.02 -0.55 8.53 8.01 2pycA1 ASN 67 HA -0.07 0.30 0.87 -0.75 4.76 5.09 2pycA1 ASN 67 HB2 -0.03 -0.06 0.19 -0.04 2.88 2.94 2pycA1 ASN 67 HB3 -0.02 -0.07 0.14 -0.04 2.79 2.80 2pycA1 ASN 67 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.96 2pycA1 ASN 67 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 2pycA1 PRO 68 HA -0.21 0.10 0.29 -0.51 4.44 4.11 2pycA1 PRO 68 HB2 -1.04 0.04 -0.05 -0.04 2.28 1.20 2pycA1 PRO 68 HB3 -1.43 0.05 0.06 -0.04 2.02 0.65 2pycA1 PRO 68 HG2 -0.74 0.12 0.04 -0.04 2.03 1.40 2pycA1 PRO 68 HG3 -0.54 0.03 0.02 -0.04 2.03 1.50 2pycA1 PRO 68 HD2 -0.20 0.13 0.10 -0.04 3.68 3.67 2pycA1 PRO 68 HD3 -0.19 0.29 -0.50 -0.04 3.65 3.21 2pycA1 LYS 69 H -0.07 0.12 -0.28 -0.55 8.42 7.64 2pycA1 LYS 69 HA 0.09 0.09 0.50 -0.75 4.32 4.25 2pycA1 LYS 69 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 2pycA1 LYS 69 HB3 0.07 -0.02 0.02 -0.04 1.79 1.81 2pycA1 LYS 69 HG2 0.16 0.00 0.02 -0.04 1.46 1.60 2pycA1 LYS 69 HG3 0.08 0.02 -0.00 -0.04 1.46 1.52 2pycA1 LYS 69 HD2 0.09 0.04 0.00 -0.04 1.69 1.78 2pycA1 LYS 69 HD3 0.09 -0.03 -0.00 -0.04 1.68 1.70 2pycA1 LYS 69 HE2 0.16 -0.00 -0.00 -0.04 2.99 3.10 2pycA1 LYS 69 HE3 0.17 -0.04 -0.00 -0.04 2.99 3.08 2pycA1 SER 70 H -0.01 0.21 -0.12 -0.55 8.46 8.00 2pycA1 SER 70 HA 0.02 0.15 0.98 -0.75 4.49 4.89 2pycA1 SER 70 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 2pycA1 SER 70 HB3 0.02 -0.02 -0.06 -0.04 3.93 3.83 2pycA1 ASP 71 H -0.01 0.47 0.17 -0.55 8.40 8.48 2pycA1 ASP 71 HA 0.00 -0.01 0.48 -0.75 4.63 4.35 2pycA1 ASP 71 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.76 2pycA1 ASP 71 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 2pycA1 ARG 72 H -0.00 0.06 0.24 -0.55 8.46 8.20 2pycA1 ARG 72 HA -0.14 0.27 0.77 -0.75 4.34 4.48 2pycA1 ARG 72 HB2 -0.02 -0.08 0.15 -0.04 1.90 1.91 2pycA1 ARG 72 HB3 -0.07 0.05 0.01 -0.04 1.80 1.75 2pycA1 ARG 72 HG2 -0.06 0.02 -0.01 -0.04 1.67 1.58 2pycA1 ARG 72 HG3 -0.02 0.07 0.08 -0.04 1.67 1.76 2pycA1 ARG 72 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 2pycA1 ARG 72 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 2pycA1 TYR 73 H -0.57 0.26 0.20 -0.55 8.29 7.62 2pycA1 TYR 73 HA 0.04 0.11 0.87 -0.75 4.56 4.83 2pycA1 TYR 73 HB2 0.06 0.03 0.05 -0.04 3.06 3.17 2pycA1 TYR 73 HB3 0.03 -0.01 -0.02 -0.04 2.98 2.93 2pycA1 TYR 73 HD2 0.12 0.01 -0.33 -0.04 7.15 6.92 2pycA1 TYR 73 HE2 0.08 0.04 -0.14 -0.04 6.85 6.79 2pycA1 LYS 74 H 0.22 0.20 0.12 -0.55 8.42 8.41 2pycA1 LYS 74 HA 0.12 0.21 0.97 -0.75 4.32 4.87 2pycA1 LYS 74 HB2 0.08 -0.02 0.01 -0.04 1.87 1.91 2pycA1 LYS 74 HB3 0.04 0.05 0.02 -0.04 1.79 1.86 2pycA1 LYS 74 HG2 0.05 -0.07 -0.25 -0.04 1.46 1.15 2pycA1 LYS 74 HG3 0.03 0.01 -0.06 -0.04 1.46 1.40 2pycA1 LYS 74 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2pycA1 LYS 74 HD3 -0.01 0.10 -0.03 -0.04 1.68 1.71 2pycA1 LYS 74 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 2pycA1 LYS 74 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2pycA1 TYR 75 H -0.02 0.33 0.22 -0.55 8.29 8.26 2pycA1 TYR 75 HA 0.07 0.11 0.69 -0.75 4.56 4.67 2pycA1 TYR 75 HB2 0.06 0.06 -0.08 -0.04 3.06 3.06 2pycA1 TYR 75 HB3 0.13 -0.02 -0.13 -0.04 2.98 2.91 2pycA1 TYR 75 HD2 0.21 0.05 -0.22 -0.04 7.15 7.15 2pycA1 TYR 75 HE2 0.11 0.02 -0.11 -0.04 6.85 6.83 2pycA1 LYS 76 H 0.17 0.59 0.29 -0.55 8.42 8.91 2pycA1 LYS 76 HA -0.07 0.18 0.83 -0.75 4.32 4.51 2pycA1 LYS 76 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2pycA1 LYS 76 HB3 -0.00 0.00 -0.05 -0.04 1.79 1.70 2pycA1 LYS 76 HG2 0.05 0.05 -0.04 -0.04 1.46 1.49 2pycA1 LYS 76 HG3 0.05 -0.01 -0.26 -0.04 1.46 1.20 2pycA1 LYS 76 HD2 0.02 0.04 -0.10 -0.04 1.69 1.61 2pycA1 LYS 76 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.56 2pycA1 LYS 76 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 2pycA1 LYS 76 HE3 0.03 -0.00 -0.12 -0.04 2.99 2.86 2pycA1 ARG 77 H 0.03 0.17 0.15 -0.55 8.46 8.25 2pycA1 ARG 77 HA 0.09 0.41 0.95 -0.75 4.34 5.04 2pycA1 ARG 77 HB2 0.04 -0.11 0.09 -0.04 1.90 1.88 2pycA1 ARG 77 HB3 0.05 0.23 -0.13 -0.04 1.80 1.91 2pycA1 ARG 77 HG2 0.13 -0.11 -0.37 -0.04 1.67 1.27 2pycA1 ARG 77 HG3 0.07 -0.03 -0.11 -0.04 1.67 1.55 2pycA1 ARG 77 HD2 0.08 0.03 -0.19 -0.04 3.22 3.10 2pycA1 ARG 77 HD3 0.12 0.08 -0.35 -0.04 3.22 3.03 2pycA1 VAL 78 H 0.04 0.74 0.14 -0.55 8.24 8.61 2pycA1 VAL 78 HA 0.02 0.07 0.87 -0.75 4.13 4.34 2pycA1 VAL 78 HB 0.02 0.02 0.10 -0.04 2.12 2.22 2pycA1 VAL 78 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.88 2pycA1 VAL 78 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 2pycA1 ASN 79 H 0.02 0.15 -0.01 -0.55 8.53 8.15 2pycA1 ASN 79 HA 0.02 0.04 0.28 -0.75 4.76 4.35 2pycA1 ASN 79 HB2 0.01 0.24 0.16 -0.04 2.88 3.25 2pycA1 ASN 79 HB3 0.01 -0.09 0.23 -0.04 2.79 2.91 2pycA1 ASN 79 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2pycA1 ASN 79 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2pycA1 GLY 80 H 0.02 0.10 0.09 -0.55 8.43 8.10 2pycA1 GLY 80 HA2 0.03 0.05 0.11 -0.51 4.01 3.70 2pycA1 GLY 80 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 2pycA1 ALA 81 H 0.02 0.36 -0.70 -0.55 8.40 7.54 2pycA1 ALA 81 HA 0.02 0.08 0.53 -0.75 4.34 4.22 2pycA1 ALA 81 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2pycA1 ILE 82 H 0.02 0.12 0.17 -0.55 8.25 8.02 2pycA1 ILE 82 HA 0.13 0.25 0.70 -0.75 4.18 4.50 2pycA1 ILE 82 HB -0.03 -0.04 0.16 -0.04 1.89 1.93 2pycA1 ILE 82 HG12 0.06 0.04 -0.05 -0.04 1.49 1.50 2pycA1 ILE 82 HG13 0.02 0.04 0.04 -0.04 1.21 1.27 2pycA1 ILE 82 HG23 -0.12 -0.02 -0.18 -0.04 0.93 0.57 2pycA1 ILE 82 HD13 -0.10 0.00 -0.01 -0.04 0.88 0.73 2pycA1 VAL 83 H 0.14 0.68 0.25 -0.55 8.24 8.77 2pycA1 VAL 83 HA 0.03 0.15 0.88 -0.75 4.13 4.44 2pycA1 VAL 83 HB 0.06 -0.08 0.02 -0.04 2.12 2.08 2pycA1 VAL 83 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 2pycA1 VAL 83 HG23 0.03 0.02 -0.24 -0.04 0.95 0.73 2pycA1 CYS 84 H 0.01 0.16 0.03 -0.55 8.50 8.16 2pycA1 CYS 84 HA 0.12 0.07 0.69 -0.75 4.58 4.70 2pycA1 CYS 84 HB2 -0.03 -0.03 0.10 -0.04 2.97 2.98 2pycA1 CYS 84 HB3 -0.03 0.08 0.03 -0.04 2.97 3.01 2pycA1 GLU 85 H 0.13 0.62 0.36 -0.55 8.60 9.16 2pycA1 GLU 85 HA 0.04 0.11 0.67 -0.75 4.29 4.36 2pycA1 GLU 85 HB2 0.08 -0.00 -0.14 -0.04 2.09 1.99 2pycA1 GLU 85 HB3 0.04 0.00 -0.02 -0.04 1.99 1.98 2pycA1 GLU 85 HG2 0.04 0.00 -0.09 -0.04 2.34 2.25 2pycA1 GLU 85 HG3 0.07 0.07 -0.20 -0.04 2.34 2.24 2pycA1 LYS 86 H 0.03 0.10 0.10 -0.55 8.42 8.10 2pycA1 LYS 86 HA 0.02 0.05 0.36 -0.75 4.32 3.99 2pycA1 LYS 86 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2pycA1 LYS 86 HB3 0.02 -0.02 0.15 -0.04 1.79 1.90 2pycA1 LYS 86 HG2 0.01 0.09 -0.04 -0.04 1.46 1.48 2pycA1 LYS 86 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2pycA1 LYS 86 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2pycA1 LYS 86 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2pycA1 LYS 86 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2pycA1 LYS 86 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2pycA1 GLY 88 H 0.03 0.13 0.12 -0.55 8.43 8.16 2pycA1 GLY 88 HA2 0.03 0.14 0.49 -0.51 4.01 4.15 2pycA1 GLY 88 HA3 0.05 -0.04 0.46 -0.51 4.01 3.97 2pycA1 THR 89 H 0.03 0.12 0.17 -0.55 8.28 8.05 2pycA1 THR 89 HA 0.01 0.21 0.60 -0.75 4.39 4.46 2pycA1 THR 89 HB 0.00 -0.01 0.20 -0.04 4.32 4.47 2pycA1 THR 89 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 2pycA1 SER 90 H -0.00 0.20 0.19 -0.55 8.46 8.29 2pycA1 SER 90 HA -0.01 0.13 0.38 -0.75 4.49 4.24 2pycA1 SER 90 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2pycA1 SER 90 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 2pycA1 CYS 91 H -0.01 0.09 -0.09 -0.55 8.50 7.95 2pycA1 CYS 91 HA -0.03 0.14 0.38 -0.75 4.58 4.32 2pycA1 CYS 91 HB2 -0.01 -0.06 0.08 -0.04 2.97 2.94 2pycA1 CYS 91 HB3 -0.02 0.02 -0.08 -0.04 2.97 2.85 2pycA1 GLU 92 H 0.01 -0.00 -0.31 -0.55 8.60 7.75 2pycA1 GLU 92 HA 0.08 0.10 0.33 -0.75 4.29 4.05 2pycA1 GLU 92 HB2 0.05 -0.05 0.15 -0.04 2.09 2.20 2pycA1 GLU 92 HB3 0.12 0.04 0.01 -0.04 1.99 2.12 2pycA1 GLU 92 HG2 0.10 0.28 -0.12 -0.04 2.34 2.56 2pycA1 GLU 92 HG3 0.05 -0.12 0.00 -0.04 2.34 2.22 2pycA1 ASN 93 H 0.00 0.54 -0.20 -0.55 8.53 8.32 2pycA1 ASN 93 HA -0.03 0.06 0.35 -0.75 4.76 4.38 2pycA1 ASN 93 HB2 -0.02 0.09 0.10 -0.04 2.88 3.01 2pycA1 ASN 93 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 2pycA1 ASN 93 HD21 0.00 0.06 -0.11 -0.04 7.03 6.94 2pycA1 ASN 93 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 2pycA1 ARG 94 H -0.04 0.51 -0.17 -0.55 8.46 8.21 2pycA1 ARG 94 HA -0.06 0.03 0.42 -0.75 4.34 3.97 2pycA1 ARG 94 HB2 -0.05 0.04 0.10 -0.04 1.90 1.95 2pycA1 ARG 94 HB3 -0.05 0.02 -0.01 -0.04 1.80 1.72 2pycA1 ARG 94 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.57 2pycA1 ARG 94 HG3 -0.03 0.03 0.06 -0.04 1.67 1.69 2pycA1 ARG 94 HD2 -0.03 -0.08 -0.07 -0.04 3.22 3.00 2pycA1 ARG 94 HD3 -0.03 -0.05 -0.13 -0.04 3.22 2.97 2pycA1 ILE 95 H -0.06 0.68 -0.06 -0.55 8.25 8.26 2pycA1 ILE 95 HA -0.05 0.04 0.51 -0.75 4.18 3.92 2pycA1 ILE 95 HB 0.02 0.06 0.11 -0.04 1.89 2.04 2pycA1 ILE 95 HG12 -0.22 -0.02 0.00 -0.04 1.49 1.21 2pycA1 ILE 95 HG13 -0.08 0.10 0.06 -0.04 1.21 1.24 2pycA1 ILE 95 HG23 0.05 0.01 -0.09 -0.04 0.93 0.87 2pycA1 ILE 95 HD13 -0.04 -0.05 -0.24 -0.04 0.88 0.51 2pycA1 CYS 96 H -0.27 0.64 -0.17 -0.55 8.50 8.14 2pycA1 CYS 96 HA -1.14 -0.01 0.30 -0.75 4.58 2.98 2pycA1 CYS 96 HB2 -0.73 0.02 0.08 -0.04 2.97 2.30 2pycA1 CYS 96 HB3 -0.28 0.14 0.14 -0.04 2.97 2.94 2pycA1 GLU 97 H -0.16 0.49 -0.22 -0.55 8.60 8.16 2pycA1 GLU 97 HA -0.13 -0.03 0.42 -0.75 4.29 3.80 2pycA1 GLU 97 HB2 -0.08 0.12 0.13 -0.04 2.09 2.22 2pycA1 GLU 97 HB3 -0.08 -0.04 0.03 -0.04 1.99 1.86 2pycA1 GLU 97 HG2 -0.09 0.17 0.08 -0.04 2.34 2.47 2pycA1 GLU 97 HG3 -0.06 -0.03 0.00 -0.04 2.34 2.21 2pycA1 CYS 98 H -0.10 0.52 -0.18 -0.55 8.50 8.20 2pycA1 CYS 98 HA -0.09 0.01 0.53 -0.75 4.58 4.27 2pycA1 CYS 98 HB2 0.03 0.14 0.15 -0.04 2.97 3.25 2pycA1 CYS 98 HB3 -0.26 -0.05 0.00 -0.04 2.97 2.63 2pycA1 ASP 99 H -0.13 0.60 -0.10 -0.55 8.40 8.22 2pycA1 ASP 99 HA -0.36 0.01 0.43 -0.75 4.63 3.95 2pycA1 ASP 99 HB2 -0.17 0.10 0.12 -0.04 2.71 2.72 2pycA1 ASP 99 HB3 0.11 -0.07 -0.03 -0.04 2.70 2.67 2pycA1 LYS 100 H -0.17 0.79 -0.01 -0.55 8.42 8.47 2pycA1 LYS 100 HA -0.11 -0.02 0.40 -0.75 4.32 3.84 2pycA1 LYS 100 HB2 -0.17 -0.02 0.06 -0.04 1.87 1.70 2pycA1 LYS 100 HB3 -0.12 0.10 0.16 -0.04 1.79 1.89 2pycA1 LYS 100 HG2 -0.07 0.00 -0.29 -0.04 1.46 1.06 2pycA1 LYS 100 HG3 -0.08 -0.07 0.01 -0.04 1.46 1.28 2pycA1 LYS 100 HD2 -0.07 -0.05 -0.08 -0.04 1.69 1.44 2pycA1 LYS 100 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 2pycA1 LYS 100 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.85 2pycA1 LYS 100 HE3 -0.03 -0.04 0.08 -0.04 2.99 2.97 2pycA1 ALA 101 H -0.10 0.57 -0.21 -0.55 8.40 8.11 2pycA1 ALA 101 HA -0.09 -0.01 0.41 -0.75 4.34 3.89 2pycA1 ALA 101 HB3 -0.08 0.04 0.11 -0.04 1.41 1.44 2pycA1 ALA 102 H -0.13 0.49 -0.21 -0.55 8.40 8.01 2pycA1 ALA 102 HA -0.40 -0.00 0.34 -0.75 4.34 3.53 2pycA1 ALA 102 HB3 -0.37 0.02 0.09 -0.04 1.41 1.11 2pycA1 ALA 103 H -0.07 0.64 -0.09 -0.55 8.40 8.34 2pycA1 ALA 103 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 2pycA1 ALA 103 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 2pycA1 ILE 104 H -0.09 0.62 -0.09 -0.55 8.25 8.14 2pycA1 ILE 104 HA -0.03 0.03 0.49 -0.75 4.18 3.91 2pycA1 ILE 104 HB -0.07 0.14 0.17 -0.04 1.89 2.08 2pycA1 ILE 104 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.44 2pycA1 ILE 104 HG13 -0.05 0.05 0.09 -0.04 1.21 1.26 2pycA1 ILE 104 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2pycA1 ILE 104 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.74 2pycA1 CYS 105 H -0.18 0.61 -0.17 -0.55 8.50 8.21 2pycA1 CYS 105 HA -0.06 -0.03 0.42 -0.75 4.58 4.16 2pycA1 CYS 105 HB2 -0.15 0.10 0.13 -0.04 2.97 3.00 2pycA1 CYS 105 HB3 -0.37 0.11 0.20 -0.04 2.97 2.87 2pycA1 PHE 106 H -0.33 0.69 -0.09 -0.55 8.34 8.05 2pycA1 PHE 106 HA -0.04 -0.06 0.38 -0.75 4.62 4.14 2pycA1 PHE 106 HB2 -0.23 0.16 0.14 -0.04 3.15 3.18 2pycA1 PHE 106 HB3 -0.24 -0.07 -0.03 -0.04 3.06 2.68 2pycA1 PHE 106 HD2 -0.32 -0.05 -0.03 -0.04 7.28 6.84 2pycA1 PHE 106 HE2 -0.31 0.01 -0.07 -0.04 7.38 6.97 2pycA1 PHE 106 HZ -0.15 -0.01 -0.09 -0.04 7.32 7.04 2pycA1 ARG 107 H 0.06 0.53 -0.22 -0.55 8.46 8.28 2pycA1 ARG 107 HA 0.07 0.01 0.40 -0.75 4.34 4.06 2pycA1 ARG 107 HB2 0.03 0.02 0.06 -0.04 1.90 1.98 2pycA1 ARG 107 HB3 0.02 0.11 0.19 -0.04 1.80 2.08 2pycA1 ARG 107 HG2 0.02 -0.03 0.01 -0.04 1.67 1.62 2pycA1 ARG 107 HG3 0.02 -0.06 -0.21 -0.04 1.67 1.38 2pycA1 ARG 107 HD2 0.03 -0.10 0.11 -0.04 3.22 3.22 2pycA1 ARG 107 HD3 0.02 0.39 0.08 -0.04 3.22 3.67 2pycA1 GLN 108 H 0.02 0.58 -0.14 -0.55 8.47 8.38 2pycA1 GLN 108 HA 0.03 0.02 0.46 -0.75 4.36 4.11 2pycA1 GLN 108 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 2pycA1 GLN 108 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 2pycA1 GLN 108 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 2pycA1 GLN 108 HG3 0.01 -0.03 0.12 -0.04 2.39 2.45 2pycA1 GLN 108 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 2pycA1 GLN 108 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 2pycA1 ASN 109 H 0.09 0.43 -0.58 -0.55 8.53 7.92 2pycA1 ASN 109 HA 0.07 0.15 0.85 -0.75 4.76 5.08 2pycA1 ASN 109 HB2 0.13 0.18 -0.01 -0.04 2.88 3.14 2pycA1 ASN 109 HB3 0.11 -0.24 0.06 -0.04 2.79 2.68 2pycA1 ASN 109 HD21 0.02 -0.05 -0.10 -0.04 7.03 6.86 2pycA1 ASN 109 HD22 0.04 0.32 -0.08 -0.04 7.74 7.99 2pycA1 LEU 110 H 0.09 0.46 -0.14 -0.55 8.37 8.22 2pycA1 LEU 110 HA 0.13 0.00 0.46 -0.75 4.35 4.19 2pycA1 LEU 110 HB2 0.05 0.11 0.15 -0.04 1.64 1.90 2pycA1 LEU 110 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 2pycA1 LEU 110 HG 0.08 0.17 0.10 -0.04 1.64 1.95 2pycA1 LEU 110 HD13 0.01 0.01 0.10 -0.04 0.93 1.01 2pycA1 LEU 110 HD23 -0.01 -0.04 0.03 -0.04 0.89 0.82 2pycA1 ASN 111 H 0.07 0.17 -0.33 -0.55 8.53 7.89 2pycA1 ASN 111 HA 0.05 0.10 0.43 -0.75 4.76 4.60 2pycA1 ASN 111 HB2 0.04 -0.01 0.11 -0.04 2.88 2.99 2pycA1 ASN 111 HB3 0.04 0.02 0.08 -0.04 2.79 2.89 2pycA1 ASN 111 HD21 0.03 -0.00 -0.00 -0.04 7.03 7.02 2pycA1 ASN 111 HD22 0.03 -0.02 0.01 -0.04 7.74 7.71 2pycA1 THR 112 H 0.11 0.38 -0.42 -0.55 8.28 7.80 2pycA1 THR 112 HA 0.09 0.26 0.91 -0.75 4.39 4.89 2pycA1 THR 112 HB 0.09 -0.06 0.17 -0.04 4.32 4.48 2pycA1 THR 112 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.11 2pycA1 TYR 113 H 0.22 0.26 -0.05 -0.55 8.29 8.17 2pycA1 TYR 113 HA 0.15 -0.11 0.50 -0.75 4.56 4.34 2pycA1 TYR 113 HB2 0.01 0.02 0.15 -0.04 3.06 3.20 2pycA1 TYR 113 HB3 0.02 0.14 0.15 -0.04 2.98 3.24 2pycA1 TYR 113 HD2 -0.14 -0.02 -0.23 -0.04 7.15 6.71 2pycA1 TYR 113 HE2 -0.63 0.02 -0.12 -0.04 6.85 6.08 2pycA1 SER 114 H -0.09 0.11 0.17 -0.55 8.46 8.10 2pycA1 SER 114 HA 0.03 0.21 0.95 -0.75 4.49 4.92 2pycA1 SER 114 HB2 -0.08 -0.05 0.14 -0.04 3.95 3.91 2pycA1 SER 114 HB3 -0.24 -0.10 0.02 -0.04 3.93 3.58 2pycA1 LYS 115 H 0.04 0.26 0.12 -0.55 8.42 8.29 2pycA1 LYS 115 HA 0.07 0.09 0.35 -0.75 4.32 4.07 2pycA1 LYS 115 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 2pycA1 LYS 115 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 2pycA1 LYS 115 HG2 0.20 0.02 0.03 -0.04 1.46 1.66 2pycA1 LYS 115 HG3 0.18 0.01 0.05 -0.04 1.46 1.66 2pycA1 LYS 115 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2pycA1 LYS 115 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2pycA1 LYS 115 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2pycA1 LYS 115 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 2pycA1 LYS 116 H -0.19 0.04 -0.33 -0.55 8.42 7.39 2pycA1 LYS 116 HA -0.12 0.12 0.43 -0.75 4.32 3.99 2pycA1 LYS 116 HB2 -0.21 0.05 0.11 -0.04 1.87 1.77 2pycA1 LYS 116 HB3 -0.20 -0.03 0.08 -0.04 1.79 1.60 2pycA1 LYS 116 HG2 -0.60 -0.10 -0.07 -0.04 1.46 0.65 2pycA1 LYS 116 HG3 -1.13 0.06 -0.30 -0.04 1.46 0.04 2pycA1 LYS 116 HD2 -0.29 0.02 -0.02 -0.04 1.69 1.37 2pycA1 LYS 116 HD3 -0.24 -0.01 -0.00 -0.04 1.68 1.39 2pycA1 LYS 116 HE2 -0.37 -0.01 -0.02 -0.04 2.99 2.55 2pycA1 LYS 116 HE3 -0.82 0.01 -0.04 -0.04 2.99 2.09 2pycA1 TYR 117 H -0.36 0.47 -0.38 -0.55 8.29 7.47 2pycA1 TYR 117 HA -0.21 0.22 0.85 -0.75 4.56 4.66 2pycA1 TYR 117 HB2 -1.37 0.11 0.12 -0.04 3.06 1.88 2pycA1 TYR 117 HB3 -1.07 -0.23 0.22 -0.04 2.98 1.87 2pycA1 TYR 117 HD2 -0.45 0.03 0.04 -0.04 7.15 6.73 2pycA1 TYR 117 HE2 -0.17 0.05 -0.03 -0.04 6.85 6.65 2pycA1 MET 118 H -0.11 0.43 -0.11 -0.55 8.47 8.14 2pycA1 MET 118 HA 0.04 0.00 0.51 -0.75 4.52 4.32 2pycA1 MET 118 HB2 0.03 0.13 0.13 -0.04 2.15 2.40 2pycA1 MET 118 HB3 0.06 -0.02 -0.04 -0.04 2.03 1.98 2pycA1 MET 118 HG2 0.17 0.09 0.02 -0.04 2.63 2.87 2pycA1 MET 118 HG3 0.13 -0.09 0.06 -0.04 2.56 2.62 2pycA1 MET 118 HE3 0.06 0.02 0.06 -0.04 2.10 2.20 2pycA1 LEU 119 H 0.08 0.14 0.11 -0.55 8.37 8.16 2pycA1 LEU 119 HA 0.08 0.00 0.34 -0.75 4.35 4.02 2pycA1 LEU 119 HB2 0.04 0.19 0.01 -0.04 1.64 1.84 2pycA1 LEU 119 HB3 0.04 -0.06 0.18 -0.04 1.64 1.76 2pycA1 LEU 119 HG 0.05 -0.06 -0.18 -0.04 1.64 1.40 2pycA1 LEU 119 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 2pycA1 LEU 119 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 2pycA1 TYR 120 H 0.16 0.33 -0.11 -0.55 8.29 8.12 2pycA1 TYR 120 HA -0.00 0.09 0.32 -0.75 4.56 4.22 2pycA1 TYR 120 HB2 -0.05 0.08 0.18 -0.04 3.06 3.22 2pycA1 TYR 120 HB3 -0.04 0.17 0.01 -0.04 2.98 3.08 2pycA1 TYR 120 HD2 -0.01 0.10 -0.15 -0.04 7.15 7.04 2pycA1 TYR 120 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.66 2pycA1 PRO 121 HA 0.01 0.05 0.54 -0.51 4.44 4.54 2pycA1 PRO 121 HB2 0.21 -0.14 -0.01 -0.04 2.28 2.30 2pycA1 PRO 121 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 2pycA1 PRO 121 HG2 -0.52 -0.05 0.10 -0.04 2.03 1.51 2pycA1 PRO 121 HG3 -0.08 0.05 0.10 -0.04 2.03 2.06 2pycA1 PRO 121 HD2 -0.90 0.06 0.21 -0.04 3.68 3.01 2pycA1 PRO 121 HD3 -0.16 0.28 0.23 -0.04 3.65 3.96 2pycA1 ASP 122 H 0.08 0.14 0.17 -0.55 8.40 8.24 2pycA1 ASP 122 HA 0.03 0.17 0.23 -0.75 4.63 4.30 2pycA1 ASP 122 HB2 0.12 0.05 0.11 -0.04 2.71 2.95 2pycA1 ASP 122 HB3 0.12 -0.06 0.09 -0.04 2.70 2.81 2pycA1 PHE 124 H 0.37 0.07 -0.22 -0.55 8.34 8.01 2pycA1 PHE 124 HA -0.02 0.10 0.29 -0.75 4.62 4.24 2pycA1 PHE 124 HB2 -0.02 0.02 0.07 -0.04 3.15 3.18 2pycA1 PHE 124 HB3 -0.02 -0.04 0.06 -0.04 3.06 3.01 2pycA1 PHE 124 HD2 -0.05 -0.06 -0.08 -0.04 7.28 7.06 2pycA1 PHE 124 HE2 -0.06 0.00 -0.04 -0.04 7.38 7.24 2pycA1 PHE 124 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 2pycA1 LEU 125 H -0.52 0.39 -0.52 -0.55 8.37 7.17 2pycA1 LEU 125 HA -0.49 0.08 0.55 -0.75 4.35 3.74 2pycA1 LEU 125 HB2 -0.76 0.20 0.03 -0.04 1.64 1.07 2pycA1 LEU 125 HB3 -0.23 -0.04 0.12 -0.04 1.64 1.45 2pycA1 LEU 125 HG -1.67 -0.08 -0.07 -0.04 1.64 -0.23 2pycA1 LEU 125 HD13 -0.43 0.00 0.02 -0.04 0.93 0.49 2pycA1 LEU 125 HD23 -0.43 0.00 -0.01 -0.04 0.89 0.41 2pycA1 CYS 126 H -0.09 0.44 -0.48 -0.55 8.50 7.82 2pycA1 CYS 126 HA 0.01 0.09 0.58 -0.75 4.58 4.50 2pycA1 CYS 126 HB2 -0.04 0.13 0.14 -0.04 2.97 3.15 2pycA1 CYS 126 HB3 -0.09 0.20 -0.03 -0.04 2.97 3.01 2pycA1 LYS 127 H -0.02 0.44 0.08 -0.55 8.42 8.36 2pycA1 LYS 127 HA -0.01 0.12 0.60 -0.75 4.32 4.28 2pycA1 LYS 127 HB2 -0.03 0.07 -0.04 -0.04 1.87 1.83 2pycA1 LYS 127 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.75 2pycA1 LYS 127 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 2pycA1 LYS 127 HG3 0.00 -0.10 0.05 -0.04 1.46 1.37 2pycA1 LYS 127 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 2pycA1 LYS 127 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 2pycA1 LYS 127 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2pycA1 LYS 127 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 2pycA1 GLY 128 H 0.00 0.11 0.17 -0.55 8.43 8.17 2pycA1 GLY 128 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2pycA1 GLY 128 HA3 -0.00 0.17 0.75 -0.51 4.01 4.41 2pycA1 GLU 129 H -0.00 0.25 0.15 -0.55 8.60 8.45 2pycA1 GLU 129 HA 0.05 0.11 0.54 -0.75 4.29 4.24 2pycA1 GLU 129 HB2 0.01 -0.07 -0.11 -0.04 2.09 1.88 2pycA1 GLU 129 HB3 0.03 0.01 -0.08 -0.04 1.99 1.91 2pycA1 GLU 129 HG2 0.03 0.08 -0.09 -0.04 2.34 2.31 2pycA1 GLU 129 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 2pycA1 LEU 130 H 0.08 0.30 0.09 -0.55 8.37 8.30 2pycA1 LEU 130 HA -0.03 0.03 0.61 -0.75 4.35 4.20 2pycA1 LEU 130 HB2 -0.16 0.03 -0.37 -0.04 1.64 1.09 2pycA1 LEU 130 HB3 -0.17 0.03 -0.06 -0.04 1.64 1.40 2pycA1 LEU 130 HG -0.40 0.19 -0.01 -0.04 1.64 1.39 2pycA1 LEU 130 HD13 -0.16 -0.03 0.10 -0.04 0.93 0.80 2pycA1 LEU 130 HD23 -1.12 -0.02 -0.03 -0.04 0.89 -0.33 2pycA1 LYS 131 H 0.04 0.11 0.12 -0.55 8.42 8.13 2pycA1 LYS 131 HA 0.09 0.15 0.74 -0.75 4.32 4.55 2pycA1 LYS 131 HB2 0.03 0.00 0.06 -0.04 1.87 1.93 2pycA1 LYS 131 HB3 0.04 -0.00 0.09 -0.04 1.79 1.87 2pycA1 LYS 131 HG2 0.03 0.05 -0.02 -0.04 1.46 1.49 2pycA1 LYS 131 HG3 0.03 -0.06 -0.13 -0.04 1.46 1.27 2pycA1 LYS 131 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 2pycA1 LYS 131 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 2pycA1 LYS 131 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2pycA1 LYS 131 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 2pycA1 CYS 133 H 0.03 0.08 0.02 -0.55 8.50 8.09 2pycA1 CYS 133 HA 0.12 0.22 0.09 -0.75 4.58 4.25 2pycA1 CYS 133 HB2 -0.05 -0.02 0.09 -0.04 2.97 2.95 2pycA1 CYS 133 HB3 -0.08 0.04 0.05 -0.04 2.97 2.93