============================================================================= 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 4 1.000 5.735 9.784 6.796 -99.200 -91.000 HIS 8 0.900 -6.535 -1.014 -2.298 -99.200 -91.000 PHE 10 1.000 -11.367 -3.124 -7.816 -99.200 -91.000 HIS 13 0.900 -16.801 2.780 -13.606 -99.200 -91.000 TYR 19 0.840 -22.334 3.058 -23.451 -99.200 -91.000 HIS 30 0.900 -10.770 0.002 -27.022 -99.200 -91.000 HIS 37 0.900 -26.610 5.062 -13.271 -99.200 -91.000 HIS 45 0.900 -15.467 7.322 -10.805 -99.200 -91.000 PHE 64 1.000 -17.423 13.537 -3.662 -99.200 -91.000 TRP 71 1.040 -22.675 15.348 -4.688 -99.200 -91.000 TRP6 71 1.020 -20.919 16.934 -4.479 -99.200 -91.000 PHE 79 1.000 -17.788 12.945 -8.102 -99.200 -91.000 TYR 92 0.840 -2.630 13.672 7.510 -99.200 -91.000 HIS 111 0.900 -3.453 7.994 -25.673 -99.200 -91.000 HIS 137 0.900 -7.511 -10.058 -15.528 -99.200 -91.000 HIS 152 0.900 -6.336 -3.038 -7.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pmpA1 THR 1 HA 0.04 -0.07 0.20 -0.75 4.39 3.81 2pmpA1 THR 1 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 2pmpA1 THR 1 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.01 2pmpA1 LEU 2 H 0.12 0.11 0.08 -0.55 8.37 8.13 2pmpA1 LEU 2 HA 0.05 0.11 0.44 -0.75 4.35 4.19 2pmpA1 LEU 2 HB2 0.14 0.02 0.07 -0.04 1.64 1.84 2pmpA1 LEU 2 HB3 0.10 0.04 0.09 -0.04 1.64 1.83 2pmpA1 LEU 2 HG 0.06 -0.04 0.01 -0.04 1.64 1.63 2pmpA1 LEU 2 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 2pmpA1 LEU 2 HD23 0.05 -0.01 0.03 -0.04 0.89 0.93 2pmpA1 PRO 3 HA -0.21 0.11 0.50 -0.51 4.44 4.33 2pmpA1 PRO 3 HB2 -0.63 -0.01 0.03 -0.04 2.28 1.62 2pmpA1 PRO 3 HB3 -0.18 0.04 0.15 -0.04 2.02 1.98 2pmpA1 PRO 3 HG2 0.16 -0.02 0.13 -0.04 2.03 2.25 2pmpA1 PRO 3 HG3 0.04 0.02 0.12 -0.04 2.03 2.16 2pmpA1 PRO 3 HD2 0.07 0.05 0.27 -0.04 3.68 4.03 2pmpA1 PRO 3 HD3 0.01 0.24 0.28 -0.04 3.65 4.13 2pmpA1 PHE 4 H 0.14 0.14 -0.07 -0.55 8.34 8.00 2pmpA1 PHE 4 HA 0.13 0.40 0.98 -0.75 4.62 5.37 2pmpA1 PHE 4 HB2 0.04 -0.07 0.03 -0.04 3.15 3.11 2pmpA1 PHE 4 HB3 0.04 -0.01 0.02 -0.04 3.06 3.06 2pmpA1 PHE 4 HD2 0.04 0.03 -0.03 -0.04 7.28 7.28 2pmpA1 PHE 4 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 2pmpA1 PHE 4 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.25 2pmpA1 ARG 5 H 0.16 0.53 0.24 -0.55 8.46 8.84 2pmpA1 ARG 5 HA 0.03 0.08 0.80 -0.75 4.34 4.50 2pmpA1 ARG 5 HB2 -0.33 -0.07 -0.05 -0.04 1.90 1.41 2pmpA1 ARG 5 HB3 -0.16 0.16 -0.05 -0.04 1.80 1.70 2pmpA1 ARG 5 HG2 -0.06 -0.01 0.11 -0.04 1.67 1.67 2pmpA1 ARG 5 HG3 -0.03 -0.00 -0.27 -0.04 1.67 1.32 2pmpA1 ARG 5 HD2 -0.98 -0.05 -0.14 -0.04 3.22 2.02 2pmpA1 ARG 5 HD3 -0.33 0.26 -0.02 -0.04 3.22 3.10 2pmpA1 ILE 6 H 0.02 0.18 0.20 -0.55 8.25 8.09 2pmpA1 ILE 6 HA 0.03 0.24 0.96 -0.75 4.18 4.65 2pmpA1 ILE 6 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 2pmpA1 ILE 6 HG12 0.03 0.02 -0.03 -0.04 1.49 1.48 2pmpA1 ILE 6 HG13 0.02 0.06 0.11 -0.04 1.21 1.36 2pmpA1 ILE 6 HG23 0.02 -0.01 0.00 -0.04 0.93 0.90 2pmpA1 ILE 6 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2pmpA1 GLY 7 H 0.03 0.61 0.43 -0.55 8.43 8.95 2pmpA1 GLY 7 HA2 0.04 0.20 0.85 -0.51 4.01 4.59 2pmpA1 GLY 7 HA3 0.02 0.15 0.35 -0.51 4.01 4.03 2pmpA1 HIS 8 H 0.11 0.29 0.20 -0.55 8.41 8.46 2pmpA1 HIS 8 HA 0.05 0.35 1.04 -0.75 4.63 5.32 2pmpA1 HIS 8 HB2 0.04 0.02 0.03 -0.04 3.26 3.30 2pmpA1 HIS 8 HB3 0.03 -0.02 0.10 -0.04 3.20 3.28 2pmpA1 HIS 8 HD2 0.11 -0.01 -0.01 -0.04 6.97 7.02 2pmpA1 HIS 8 HE1 0.15 -0.06 -0.14 -0.04 7.75 7.66 2pmpA1 GLY 9 H -0.24 0.67 0.38 -0.55 8.43 8.69 2pmpA1 GLY 9 HA2 -0.16 0.17 0.76 -0.51 4.01 4.27 2pmpA1 GLY 9 HA3 -0.14 0.20 0.43 -0.51 4.01 3.98 2pmpA1 PHE 10 H -0.07 0.28 0.21 -0.55 8.34 8.21 2pmpA1 PHE 10 HA -0.38 0.33 0.94 -0.75 4.62 4.75 2pmpA1 PHE 10 HB2 -0.16 0.03 0.02 -0.04 3.15 3.00 2pmpA1 PHE 10 HB3 -0.10 -0.03 0.07 -0.04 3.06 2.96 2pmpA1 PHE 10 HD2 -0.66 0.01 -0.07 -0.04 7.28 6.52 2pmpA1 PHE 10 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.10 2pmpA1 PHE 10 HZ -0.08 -0.04 -0.11 -0.04 7.32 7.05 2pmpA1 ASP 11 H -0.90 0.61 0.38 -0.55 8.40 7.94 2pmpA1 ASP 11 HA -0.57 0.13 0.53 -0.75 4.63 3.96 2pmpA1 ASP 11 HB2 -0.23 -0.00 -0.18 -0.04 2.71 2.26 2pmpA1 ASP 11 HB3 -0.32 -0.00 0.02 -0.04 2.70 2.36 2pmpA1 LEU 12 H -0.51 0.29 0.21 -0.55 8.37 7.81 2pmpA1 LEU 12 HA -0.35 0.30 1.01 -0.75 4.35 4.56 2pmpA1 LEU 12 HB2 -0.22 -0.01 -0.09 -0.04 1.64 1.28 2pmpA1 LEU 12 HB3 -0.12 -0.02 0.06 -0.04 1.64 1.52 2pmpA1 LEU 12 HG -0.08 0.13 -0.02 -0.04 1.64 1.62 2pmpA1 LEU 12 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2pmpA1 LEU 12 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.62 2pmpA1 HIS 13 H -0.09 0.68 0.39 -0.55 8.41 8.84 2pmpA1 HIS 13 HA -0.06 0.14 0.76 -0.75 4.63 4.71 2pmpA1 HIS 13 HB2 -0.07 -0.02 0.06 -0.04 3.26 3.19 2pmpA1 HIS 13 HB3 -0.06 0.15 0.01 -0.04 3.20 3.26 2pmpA1 HIS 13 HD2 -0.11 0.00 -0.20 -0.04 6.97 6.62 2pmpA1 HIS 13 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.71 2pmpA1 ARG 14 H 0.06 0.16 0.18 -0.55 8.46 8.31 2pmpA1 ARG 14 HA 0.00 0.19 0.80 -0.75 4.34 4.58 2pmpA1 ARG 14 HB2 -0.03 0.03 0.22 -0.04 1.90 2.08 2pmpA1 ARG 14 HB3 -0.03 0.10 0.01 -0.04 1.80 1.83 2pmpA1 ARG 14 HG2 -0.01 0.08 0.11 -0.04 1.67 1.81 2pmpA1 ARG 14 HG3 -0.00 -0.09 0.07 -0.04 1.67 1.61 2pmpA1 ARG 14 HD2 -0.01 0.05 0.04 -0.04 3.22 3.26 2pmpA1 ARG 14 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.16 2pmpA1 LEU 15 H 0.01 0.50 -0.18 -0.55 8.37 8.15 2pmpA1 LEU 15 HA -0.00 0.28 0.67 -0.75 4.35 4.54 2pmpA1 LEU 15 HB2 0.04 0.03 -0.26 -0.04 1.64 1.41 2pmpA1 LEU 15 HB3 0.07 0.02 -0.22 -0.04 1.64 1.46 2pmpA1 LEU 15 HG 0.02 -0.15 -0.47 -0.04 1.64 1.00 2pmpA1 LEU 15 HD13 0.05 -0.00 -0.24 -0.04 0.93 0.71 2pmpA1 LEU 15 HD23 0.04 0.02 -0.36 -0.04 0.89 0.54 2pmpA1 GLU 16 H 0.03 0.66 0.27 -0.55 8.60 9.01 2pmpA1 GLU 16 HA 0.06 0.20 0.84 -0.75 4.29 4.63 2pmpA1 GLU 16 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.02 2pmpA1 GLU 16 HB3 0.17 0.07 0.08 -0.04 1.99 2.27 2pmpA1 GLU 16 HG2 -0.05 -0.09 -0.40 -0.04 2.34 1.75 2pmpA1 GLU 16 HG3 -0.02 -0.03 -0.05 -0.04 2.34 2.20 2pmpA1 PRO 17 HA 0.03 0.24 0.67 -0.51 4.44 4.87 2pmpA1 PRO 17 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 2pmpA1 PRO 17 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 2pmpA1 PRO 17 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 2pmpA1 PRO 17 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 2pmpA1 PRO 17 HD2 0.09 0.08 0.21 -0.04 3.68 4.03 2pmpA1 PRO 17 HD3 0.06 0.15 0.26 -0.04 3.65 4.07 2pmpA1 GLY 18 H -0.01 0.35 0.18 -0.55 8.43 8.41 2pmpA1 GLY 18 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 2pmpA1 GLY 18 HA3 -0.14 0.06 0.37 -0.51 4.01 3.79 2pmpA1 TYR 19 H 0.16 0.12 -0.30 -0.55 8.29 7.73 2pmpA1 TYR 19 HA -0.01 0.19 0.73 -0.75 4.56 4.72 2pmpA1 TYR 19 HB2 -0.00 -0.01 -0.33 -0.04 3.06 2.67 2pmpA1 TYR 19 HB3 -0.01 0.21 -0.28 -0.04 2.98 2.85 2pmpA1 TYR 19 HD2 -0.00 0.06 -0.20 -0.04 7.15 6.97 2pmpA1 TYR 19 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.74 2pmpA1 PRO 20 HA 0.03 0.07 0.54 -0.51 4.44 4.58 2pmpA1 PRO 20 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 2pmpA1 PRO 20 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 2pmpA1 PRO 20 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 2pmpA1 PRO 20 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2pmpA1 PRO 20 HD2 0.21 0.23 0.18 -0.04 3.68 4.26 2pmpA1 PRO 20 HD3 0.13 0.17 0.19 -0.04 3.65 4.09 2pmpA1 LEU 21 H 0.02 0.27 0.15 -0.55 8.37 8.26 2pmpA1 LEU 21 HA -0.01 0.03 0.85 -0.75 4.35 4.47 2pmpA1 LEU 21 HB2 0.06 0.18 0.16 -0.04 1.64 2.00 2pmpA1 LEU 21 HB3 0.01 0.30 0.30 -0.04 1.64 2.21 2pmpA1 LEU 21 HG -0.05 -0.10 -0.17 -0.04 1.64 1.28 2pmpA1 LEU 21 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2pmpA1 LEU 21 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.76 2pmpA1 ILE 22 H -0.04 0.27 -0.04 -0.55 8.25 7.88 2pmpA1 ILE 22 HA -0.05 0.39 0.79 -0.75 4.18 4.55 2pmpA1 ILE 22 HB -0.06 -0.01 -0.04 -0.04 1.89 1.75 2pmpA1 ILE 22 HG12 -0.03 0.06 -0.29 -0.04 1.49 1.19 2pmpA1 ILE 22 HG13 -0.02 -0.01 -0.34 -0.04 1.21 0.79 2pmpA1 ILE 22 HG23 -0.05 -0.06 -0.41 -0.04 0.93 0.37 2pmpA1 ILE 22 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 2pmpA1 ILE 23 H -0.06 0.85 0.10 -0.55 8.25 8.59 2pmpA1 ILE 23 HA -0.07 -0.03 0.91 -0.75 4.18 4.24 2pmpA1 ILE 23 HB -0.06 0.10 0.02 -0.04 1.89 1.92 2pmpA1 ILE 23 HG12 -0.06 -0.02 -0.21 -0.04 1.49 1.16 2pmpA1 ILE 23 HG13 -0.07 -0.00 -0.51 -0.04 1.21 0.59 2pmpA1 ILE 23 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2pmpA1 ILE 23 HD13 -0.06 0.03 -0.14 -0.04 0.88 0.66 2pmpA1 GLY 24 H -0.06 -0.02 0.02 -0.55 8.43 7.82 2pmpA1 GLY 24 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.66 2pmpA1 GLY 24 HA3 -0.03 0.17 0.35 -0.51 4.01 4.00 2pmpA1 GLY 25 H -0.05 -0.03 -0.40 -0.55 8.43 7.41 2pmpA1 GLY 25 HA2 -0.04 -0.07 0.18 -0.51 4.01 3.57 2pmpA1 GLY 25 HA3 -0.03 0.21 0.46 -0.51 4.01 4.14 2pmpA1 ILE 26 H -0.04 0.31 -0.62 -0.55 8.25 7.36 2pmpA1 ILE 26 HA -0.02 0.12 0.53 -0.75 4.18 4.06 2pmpA1 ILE 26 HB -0.03 0.07 0.02 -0.04 1.89 1.90 2pmpA1 ILE 26 HG12 -0.01 0.08 -0.18 -0.04 1.49 1.34 2pmpA1 ILE 26 HG13 0.01 -0.02 -0.28 -0.04 1.21 0.88 2pmpA1 ILE 26 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.77 2pmpA1 ILE 26 HD13 0.00 0.02 -0.15 -0.04 0.88 0.71 2pmpA1 VAL 27 H -0.03 0.15 0.17 -0.55 8.24 7.98 2pmpA1 VAL 27 HA -0.05 0.16 0.74 -0.75 4.13 4.23 2pmpA1 VAL 27 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 2pmpA1 VAL 27 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.73 2pmpA1 VAL 27 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 2pmpA1 ILE 28 H -0.07 0.76 0.33 -0.55 8.25 8.71 2pmpA1 ILE 28 HA -0.24 0.14 0.79 -0.75 4.18 4.11 2pmpA1 ILE 28 HB -0.14 -0.02 0.06 -0.04 1.89 1.75 2pmpA1 ILE 28 HG12 -0.81 -0.01 -0.06 -0.04 1.49 0.57 2pmpA1 ILE 28 HG13 -0.32 0.06 -0.60 -0.04 1.21 0.31 2pmpA1 ILE 28 HG23 -0.21 0.01 -0.11 -0.04 0.93 0.58 2pmpA1 ILE 28 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 2pmpA1 PRO 29 HA 0.02 0.09 0.70 -0.51 4.44 4.75 2pmpA1 PRO 29 HB2 0.04 0.01 -0.06 -0.04 2.28 2.22 2pmpA1 PRO 29 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2pmpA1 PRO 29 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 2pmpA1 PRO 29 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 2pmpA1 PRO 29 HD2 -0.05 0.09 0.21 -0.04 3.68 3.88 2pmpA1 PRO 29 HD3 -0.02 0.14 0.01 -0.04 3.65 3.74 2pmpA1 HIS 30 H 0.07 0.29 0.19 -0.55 8.41 8.41 2pmpA1 HIS 30 HA 0.01 -0.00 0.55 -0.75 4.63 4.43 2pmpA1 HIS 30 HB2 -0.01 0.14 -0.35 -0.04 3.26 3.00 2pmpA1 HIS 30 HB3 -0.00 0.24 -0.03 -0.04 3.20 3.36 2pmpA1 HIS 30 HD2 0.01 0.25 -0.03 -0.04 6.97 7.15 2pmpA1 HIS 30 HE1 0.02 -0.04 -0.10 -0.04 7.75 7.58 2pmpA1 ASP 31 H -0.50 0.13 0.12 -0.55 8.40 7.60 2pmpA1 ASP 31 HA -0.12 0.07 0.47 -0.75 4.63 4.30 2pmpA1 ASP 31 HB2 -0.13 0.02 0.13 -0.04 2.71 2.68 2pmpA1 ASP 31 HB3 -0.14 -0.01 0.12 -0.04 2.70 2.64 2pmpA1 ARG 32 H -0.42 0.13 -0.41 -0.55 8.46 7.20 2pmpA1 ARG 32 HA 0.03 0.08 0.70 -0.75 4.34 4.39 2pmpA1 ARG 32 HB2 0.12 -0.02 -0.16 -0.04 1.90 1.80 2pmpA1 ARG 32 HB3 0.07 0.01 -0.28 -0.04 1.80 1.56 2pmpA1 ARG 32 HG2 -0.00 0.00 -0.33 -0.04 1.67 1.30 2pmpA1 ARG 32 HG3 -0.13 -0.20 -0.55 -0.04 1.67 0.76 2pmpA1 ARG 32 HD2 0.01 -0.07 -0.10 -0.04 3.22 3.01 2pmpA1 ARG 32 HD3 0.08 0.03 -0.06 -0.04 3.22 3.22 2pmpA1 GLY 33 H 0.14 0.56 0.21 -0.55 8.43 8.79 2pmpA1 GLY 33 HA2 0.08 0.05 0.40 -0.51 4.01 4.03 2pmpA1 GLY 33 HA3 0.10 0.15 -0.38 -0.51 4.01 3.37 2pmpA1 CYS 34 H 0.00 0.56 0.20 -0.55 8.50 8.72 2pmpA1 CYS 34 HA -0.08 0.32 0.45 -0.75 4.58 4.53 2pmpA1 CYS 34 HB2 -0.12 0.05 0.16 -0.04 2.97 3.02 2pmpA1 CYS 34 HB3 -0.24 -0.10 -0.06 -0.04 2.97 2.53 2pmpA1 GLU 35 H -0.23 0.44 0.24 -0.55 8.60 8.50 2pmpA1 GLU 35 HA -0.71 0.13 0.77 -0.75 4.29 3.72 2pmpA1 GLU 35 HB2 -0.82 0.03 0.06 -0.04 2.09 1.31 2pmpA1 GLU 35 HB3 -0.28 -0.06 0.18 -0.04 1.99 1.79 2pmpA1 GLU 35 HG2 -0.20 -0.03 -0.14 -0.04 2.34 1.93 2pmpA1 GLU 35 HG3 -0.65 0.05 0.01 -0.04 2.34 1.70 2pmpA1 ALA 36 H -0.11 0.42 0.09 -0.55 8.40 8.25 2pmpA1 ALA 36 HA 0.01 0.11 0.68 -0.75 4.34 4.38 2pmpA1 ALA 36 HB3 -0.18 -0.03 -0.13 -0.04 1.41 1.03 2pmpA1 HIS 37 H 0.14 0.04 0.18 -0.55 8.41 8.22 2pmpA1 HIS 37 HA 0.02 0.19 0.79 -0.75 4.63 4.87 2pmpA1 HIS 37 HB2 0.03 -0.09 0.14 -0.04 3.26 3.30 2pmpA1 HIS 37 HB3 0.04 0.07 0.09 -0.04 3.20 3.35 2pmpA1 HIS 37 HD2 -0.00 -0.06 -0.28 -0.04 6.97 6.58 2pmpA1 HIS 37 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2pmpA1 SER 38 H 0.11 -0.09 0.04 -0.55 8.46 7.98 2pmpA1 SER 38 HA 0.15 0.22 0.54 -0.75 4.49 4.65 2pmpA1 SER 38 HB2 0.33 -0.17 0.15 -0.04 3.95 4.22 2pmpA1 SER 38 HB3 0.13 0.12 0.10 -0.04 3.93 4.24 2pmpA1 ASP 39 H 0.11 0.10 0.07 -0.55 8.40 8.14 2pmpA1 ASP 39 HA 0.00 0.33 0.71 -0.75 4.63 4.92 2pmpA1 ASP 39 HB2 -0.02 0.07 0.12 -0.04 2.71 2.84 2pmpA1 ASP 39 HB3 0.00 0.11 0.08 -0.04 2.70 2.86 2pmpA1 GLY 40 H -0.00 -0.04 -0.23 -0.55 8.43 7.60 2pmpA1 GLY 40 HA2 -0.67 0.01 0.10 -0.51 4.01 2.94 2pmpA1 GLY 40 HA3 -0.30 0.25 0.14 -0.51 4.01 3.59 2pmpA1 ASP 41 H -0.31 -0.02 -0.20 -0.55 8.40 7.32 2pmpA1 ASP 41 HA -0.16 0.39 0.31 -0.75 4.63 4.42 2pmpA1 ASP 41 HB2 -0.14 0.10 -0.05 -0.04 2.71 2.57 2pmpA1 ASP 41 HB3 -0.28 -0.08 0.15 -0.04 2.70 2.45 2pmpA1 VAL 42 H -0.07 0.46 0.32 -0.55 8.24 8.39 2pmpA1 VAL 42 HA -0.08 0.04 0.09 -0.75 4.13 3.42 2pmpA1 VAL 42 HB 0.07 0.17 0.03 -0.04 2.12 2.35 2pmpA1 VAL 42 HG13 -0.08 -0.00 -0.28 -0.04 0.97 0.57 2pmpA1 VAL 42 HG23 -0.25 0.04 -0.28 -0.04 0.95 0.42 2pmpA1 LEU 43 H -0.10 0.05 -0.22 -0.55 8.37 7.55 2pmpA1 LEU 43 HA -0.07 0.17 0.32 -0.75 4.35 4.01 2pmpA1 LEU 43 HB2 -0.05 0.10 -0.02 -0.04 1.64 1.62 2pmpA1 LEU 43 HB3 -0.06 -0.25 0.04 -0.04 1.64 1.33 2pmpA1 LEU 43 HG -0.03 0.01 -0.33 -0.04 1.64 1.25 2pmpA1 LEU 43 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 2pmpA1 LEU 43 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.68 2pmpA1 LEU 44 H -0.11 -0.02 -0.17 -0.55 8.37 7.53 2pmpA1 LEU 44 HA -0.01 0.15 0.41 -0.75 4.35 4.14 2pmpA1 LEU 44 HB2 -0.09 -0.10 0.08 -0.04 1.64 1.48 2pmpA1 LEU 44 HB3 0.03 0.06 -0.09 -0.04 1.64 1.60 2pmpA1 LEU 44 HG -0.00 0.12 -0.13 -0.04 1.64 1.59 2pmpA1 LEU 44 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.76 2pmpA1 LEU 44 HD23 -0.04 -0.05 -0.22 -0.04 0.89 0.55 2pmpA1 HIS 45 H -0.15 0.56 -0.14 -0.55 8.41 8.13 2pmpA1 HIS 45 HA -0.03 0.05 0.33 -0.75 4.63 4.22 2pmpA1 HIS 45 HB2 -0.06 0.09 -0.06 -0.04 3.26 3.19 2pmpA1 HIS 45 HB3 -0.07 0.01 -0.04 -0.04 3.20 3.05 2pmpA1 HIS 45 HD2 0.09 -0.02 -0.10 -0.04 6.97 6.89 2pmpA1 HIS 45 HE1 0.08 -0.10 -0.08 -0.04 7.75 7.61 2pmpA1 CYS 46 H -0.03 0.36 -0.42 -0.55 8.50 7.87 2pmpA1 CYS 46 HA -0.06 0.11 0.60 -0.75 4.58 4.47 2pmpA1 CYS 46 HB2 -0.17 -0.10 -0.39 -0.04 2.97 2.28 2pmpA1 CYS 46 HB3 -0.16 0.16 -0.09 -0.04 2.97 2.83 2pmpA1 VAL 47 H -0.02 0.48 -0.18 -0.55 8.24 7.97 2pmpA1 VAL 47 HA -0.01 0.05 0.53 -0.75 4.13 3.95 2pmpA1 VAL 47 HB 0.00 0.07 0.12 -0.04 2.12 2.27 2pmpA1 VAL 47 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 2pmpA1 VAL 47 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 2pmpA1 VAL 48 H 0.02 0.50 -0.17 -0.55 8.24 8.04 2pmpA1 VAL 48 HA 0.03 0.08 0.36 -0.75 4.13 3.85 2pmpA1 VAL 48 HB 0.02 0.06 0.10 -0.04 2.12 2.26 2pmpA1 VAL 48 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.85 2pmpA1 VAL 48 HG23 0.05 0.06 -0.13 -0.04 0.95 0.89 2pmpA1 ASP 49 H -0.01 0.37 -0.25 -0.55 8.40 7.96 2pmpA1 ASP 49 HA -0.02 0.01 0.43 -0.75 4.63 4.29 2pmpA1 ASP 49 HB2 -0.05 0.12 0.21 -0.04 2.71 2.95 2pmpA1 ASP 49 HB3 -0.04 0.06 0.07 -0.04 2.70 2.75 2pmpA1 ALA 50 H -0.02 0.34 -0.43 -0.55 8.40 7.74 2pmpA1 ALA 50 HA -0.01 0.08 0.17 -0.75 4.34 3.83 2pmpA1 ALA 50 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 2pmpA1 ILE 51 H 0.00 0.53 -0.15 -0.55 8.25 8.09 2pmpA1 ILE 51 HA -0.00 0.03 0.34 -0.75 4.18 3.80 2pmpA1 ILE 51 HB 0.02 0.07 0.12 -0.04 1.89 2.06 2pmpA1 ILE 51 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.37 2pmpA1 ILE 51 HG13 0.02 0.04 -0.02 -0.04 1.21 1.20 2pmpA1 ILE 51 HG23 0.02 0.01 -0.26 -0.04 0.93 0.65 2pmpA1 ILE 51 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.68 2pmpA1 LEU 52 H 0.01 0.61 -0.04 -0.55 8.37 8.40 2pmpA1 LEU 52 HA -0.01 0.04 0.33 -0.75 4.35 3.95 2pmpA1 LEU 52 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.71 2pmpA1 LEU 52 HB3 -0.03 0.11 -0.14 -0.04 1.64 1.55 2pmpA1 LEU 52 HG -0.04 0.16 -0.04 -0.04 1.64 1.67 2pmpA1 LEU 52 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2pmpA1 LEU 52 HD23 0.00 -0.08 -0.19 -0.04 0.89 0.58 2pmpA1 GLY 53 H -0.01 0.33 -0.50 -0.55 8.43 7.70 2pmpA1 GLY 53 HA2 -0.01 0.05 0.44 -0.51 4.01 3.98 2pmpA1 GLY 53 HA3 0.00 0.06 0.34 -0.51 4.01 3.91 2pmpA1 ALA 54 H -0.02 0.56 -0.07 -0.55 8.40 8.33 2pmpA1 ALA 54 HA -0.03 0.26 0.43 -0.75 4.34 4.24 2pmpA1 ALA 54 HB3 -0.05 -0.02 -0.16 -0.04 1.41 1.14 2pmpA1 LEU 55 H -0.06 0.35 -0.35 -0.55 8.37 7.77 2pmpA1 LEU 55 HA -0.16 0.11 0.51 -0.75 4.35 4.05 2pmpA1 LEU 55 HB2 -0.04 0.01 -0.00 -0.04 1.64 1.56 2pmpA1 LEU 55 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.55 2pmpA1 LEU 55 HG -0.09 0.05 -0.08 -0.04 1.64 1.48 2pmpA1 LEU 55 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.66 2pmpA1 LEU 55 HD23 -0.18 0.00 -0.11 -0.04 0.89 0.57 2pmpA1 GLY 56 H -0.03 0.22 -0.20 -0.55 8.43 7.87 2pmpA1 GLY 56 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.77 2pmpA1 GLY 56 HA3 -0.02 0.04 0.46 -0.51 4.01 3.97 2pmpA1 LEU 57 H -0.03 0.41 0.01 -0.55 8.37 8.21 2pmpA1 LEU 57 HA -0.03 0.13 0.67 -0.75 4.35 4.37 2pmpA1 LEU 57 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 2pmpA1 LEU 57 HB3 -0.05 -0.00 0.06 -0.04 1.64 1.61 2pmpA1 LEU 57 HG -0.02 0.04 -0.23 -0.04 1.64 1.39 2pmpA1 LEU 57 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 2pmpA1 LEU 57 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2pmpA1 PRO 58 HA -0.05 0.03 0.48 -0.51 4.44 4.40 2pmpA1 PRO 58 HB2 -0.11 -0.01 -0.11 -0.04 2.28 2.02 2pmpA1 PRO 58 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.95 2pmpA1 PRO 58 HG2 -0.07 0.05 0.02 -0.04 2.03 1.99 2pmpA1 PRO 58 HG3 -0.04 0.05 0.06 -0.04 2.03 2.05 2pmpA1 PRO 58 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 2pmpA1 PRO 58 HD3 -0.04 0.19 0.19 -0.04 3.65 3.95 2pmpA1 ASP 59 H -0.06 0.03 0.15 -0.55 8.40 7.96 2pmpA1 ASP 59 HA -0.05 0.25 0.34 -0.75 4.63 4.41 2pmpA1 ASP 59 HB2 -0.05 -0.09 0.19 -0.04 2.71 2.72 2pmpA1 ASP 59 HB3 -0.04 0.17 0.10 -0.04 2.70 2.89 2pmpA1 ILE 60 H -0.07 0.18 0.14 -0.55 8.25 7.95 2pmpA1 ILE 60 HA -0.00 0.13 0.29 -0.75 4.18 3.84 2pmpA1 ILE 60 HB -0.08 0.04 0.10 -0.04 1.89 1.91 2pmpA1 ILE 60 HG12 -0.46 0.03 -0.05 -0.04 1.49 0.97 2pmpA1 ILE 60 HG13 -0.17 0.04 0.02 -0.04 1.21 1.06 2pmpA1 ILE 60 HG23 -0.16 0.01 0.01 -0.04 0.93 0.74 2pmpA1 ILE 60 HD13 -0.33 -0.00 0.01 -0.04 0.88 0.52 2pmpA1 GLY 61 H -0.11 0.05 -0.21 -0.55 8.43 7.62 2pmpA1 GLY 61 HA2 -0.13 0.14 0.31 -0.51 4.01 3.82 2pmpA1 GLY 61 HA3 -0.09 0.02 0.20 -0.51 4.01 3.63 2pmpA1 GLN 62 H -0.11 0.09 -0.36 -0.55 8.47 7.54 2pmpA1 GLN 62 HA -0.07 0.12 0.54 -0.75 4.36 4.20 2pmpA1 GLN 62 HB2 -0.09 -0.04 0.08 -0.04 2.15 2.06 2pmpA1 GLN 62 HB3 -0.08 0.08 -0.04 -0.04 2.02 1.95 2pmpA1 GLN 62 HG2 -0.04 0.07 -0.00 -0.04 2.40 2.38 2pmpA1 GLN 62 HG3 -0.05 -0.11 -0.04 -0.04 2.39 2.15 2pmpA1 GLN 62 HE21 -0.03 0.04 0.01 -0.04 6.97 6.96 2pmpA1 GLN 62 HE22 -0.03 0.02 0.00 -0.04 7.69 7.64 2pmpA1 ILE 63 H -0.25 0.51 -0.12 -0.55 8.25 7.83 2pmpA1 ILE 63 HA -0.30 0.08 0.47 -0.75 4.18 3.67 2pmpA1 ILE 63 HB -0.74 -0.03 -0.05 -0.04 1.89 1.04 2pmpA1 ILE 63 HG12 -0.25 -0.02 -0.05 -0.04 1.49 1.13 2pmpA1 ILE 63 HG13 -0.23 0.03 -0.23 -0.04 1.21 0.74 2pmpA1 ILE 63 HG23 -1.60 -0.01 -0.20 -0.04 0.93 -0.92 2pmpA1 ILE 63 HD13 -0.21 -0.02 -0.09 -0.04 0.88 0.53 2pmpA1 PHE 64 H -0.37 0.41 -0.28 -0.55 8.34 7.54 2pmpA1 PHE 64 HA -1.05 0.17 0.82 -0.75 4.62 3.81 2pmpA1 PHE 64 HB2 -0.95 0.03 0.18 -0.04 3.15 2.37 2pmpA1 PHE 64 HB3 -1.16 -0.13 0.09 -0.04 3.06 1.82 2pmpA1 PHE 64 HD2 -1.66 0.03 -0.01 -0.04 7.28 5.59 2pmpA1 PHE 64 HE2 -0.29 0.00 -0.07 -0.04 7.38 6.98 2pmpA1 PHE 64 HZ -0.08 0.03 -0.06 -0.04 7.32 7.17 2pmpA1 PRO 65 HA 0.00 0.04 0.33 -0.51 4.44 4.31 2pmpA1 PRO 65 HB2 0.08 -0.03 -0.10 -0.04 2.28 2.19 2pmpA1 PRO 65 HB3 0.02 0.15 0.09 -0.04 2.02 2.23 2pmpA1 PRO 65 HG2 0.22 0.07 -0.07 -0.04 2.03 2.21 2pmpA1 PRO 65 HG3 0.09 0.06 -0.03 -0.04 2.03 2.11 2pmpA1 PRO 65 HD2 0.30 0.08 -0.01 -0.04 3.68 4.02 2pmpA1 PRO 65 HD3 -0.04 0.27 -0.71 -0.04 3.65 3.13 2pmpA1 ASP 66 H 0.06 0.13 0.12 -0.55 8.40 8.16 2pmpA1 ASP 66 HA 0.14 0.00 0.59 -0.75 4.63 4.61 2pmpA1 ASP 66 HB2 0.07 0.02 0.24 -0.04 2.71 2.99 2pmpA1 ASP 66 HB3 0.10 0.00 0.09 -0.04 2.70 2.86 2pmpA1 SER 67 H 0.17 0.16 -0.04 -0.55 8.46 8.21 2pmpA1 SER 67 HA 0.07 -0.04 0.36 -0.75 4.49 4.12 2pmpA1 SER 67 HB2 0.06 0.17 0.28 -0.04 3.95 4.42 2pmpA1 SER 67 HB3 0.09 -0.04 -0.39 -0.04 3.93 3.55 2pmpA1 ASP 68 H 0.03 0.12 0.03 -0.55 8.40 8.03 2pmpA1 ASP 68 HA -0.04 -0.11 0.18 -0.75 4.63 3.91 2pmpA1 ASP 68 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.71 2pmpA1 ASP 68 HB3 -0.07 0.17 -0.14 -0.04 2.70 2.61 2pmpA1 PRO 69 HA -0.15 0.18 -0.02 -0.51 4.44 3.94 2pmpA1 PRO 69 HB2 -0.64 -0.04 0.12 -0.04 2.28 1.68 2pmpA1 PRO 69 HB3 -0.16 0.05 0.11 -0.04 2.02 1.98 2pmpA1 PRO 69 HG2 0.27 0.09 0.13 -0.04 2.03 2.48 2pmpA1 PRO 69 HG3 0.06 0.07 0.13 -0.04 2.03 2.24 2pmpA1 PRO 69 HD2 -0.16 -0.09 0.27 -0.04 3.68 3.66 2pmpA1 PRO 69 HD3 0.13 0.34 0.00 -0.04 3.65 4.08 2pmpA1 LYS 70 H -1.19 0.09 0.19 -0.55 8.42 6.97 2pmpA1 LYS 70 HA -0.29 0.18 0.73 -0.75 4.32 4.19 2pmpA1 LYS 70 HB2 -1.02 -0.01 -0.05 -0.04 1.87 0.75 2pmpA1 LYS 70 HB3 -0.34 -0.02 0.15 -0.04 1.79 1.54 2pmpA1 LYS 70 HG2 -0.23 0.11 -0.06 -0.04 1.46 1.24 2pmpA1 LYS 70 HG3 -0.36 -0.04 -0.45 -0.04 1.46 0.57 2pmpA1 LYS 70 HD2 -0.23 -0.02 -0.05 -0.04 1.69 1.35 2pmpA1 LYS 70 HD3 -0.15 -0.02 -0.01 -0.04 1.68 1.46 2pmpA1 LYS 70 HE2 -0.11 0.02 -0.04 -0.04 2.99 2.83 2pmpA1 LYS 70 HE3 -0.13 0.01 -0.06 -0.04 2.99 2.77 2pmpA1 TRP 71 H -0.27 0.06 0.06 -0.55 7.97 7.27 2pmpA1 TRP 71 HA 0.11 0.15 0.60 -0.75 4.62 4.73 2pmpA1 TRP 71 HB2 0.18 0.16 0.11 -0.04 3.23 3.63 2pmpA1 TRP 71 HB3 0.35 -0.04 0.09 -0.04 3.23 3.59 2pmpA1 TRP 71 HD1 0.12 0.34 -0.02 -0.04 7.22 7.62 2pmpA1 TRP 71 HE1 0.07 0.19 0.13 -0.04 10.20 10.55 2pmpA1 TRP 71 HE3 0.20 -0.03 -0.17 -0.04 7.59 7.56 2pmpA1 TRP 71 HZ2 0.09 0.11 0.03 -0.04 7.44 7.62 2pmpA1 TRP 71 HZ3 0.20 -0.00 -0.09 -0.04 7.13 7.20 2pmpA1 TRP 71 HH2 0.24 0.03 -0.04 -0.04 7.19 7.38 2pmpA1 LYS 72 H 0.44 0.21 0.04 -0.55 8.42 8.57 2pmpA1 LYS 72 HA 0.20 0.04 0.34 -0.75 4.32 4.14 2pmpA1 LYS 72 HB2 0.10 0.22 0.33 -0.04 1.87 2.48 2pmpA1 LYS 72 HB3 0.09 0.02 -0.00 -0.04 1.79 1.86 2pmpA1 LYS 72 HG2 0.13 -0.04 -0.09 -0.04 1.46 1.42 2pmpA1 LYS 72 HG3 0.16 -0.12 -0.57 -0.04 1.46 0.88 2pmpA1 LYS 72 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.55 2pmpA1 LYS 72 HD3 0.05 0.07 -0.06 -0.04 1.68 1.70 2pmpA1 LYS 72 HE2 0.05 0.04 -0.05 -0.04 2.99 2.99 2pmpA1 LYS 72 HE3 0.07 -0.06 -0.09 -0.04 2.99 2.87 2pmpA1 GLY 73 H 0.12 0.38 -0.30 -0.55 8.43 8.08 2pmpA1 GLY 73 HA2 0.07 0.26 0.70 -0.51 4.01 4.53 2pmpA1 GLY 73 HA3 0.05 0.04 0.31 -0.51 4.01 3.89 2pmpA1 ALA 74 H 0.15 -0.02 -0.25 -0.55 8.40 7.73 2pmpA1 ALA 74 HA -0.04 0.10 0.60 -0.75 4.34 4.24 2pmpA1 ALA 74 HB3 -0.16 0.02 0.04 -0.04 1.41 1.27 2pmpA1 ALA 75 H -0.10 0.19 0.18 -0.55 8.40 8.12 2pmpA1 ALA 75 HA -0.08 0.08 0.60 -0.75 4.34 4.19 2pmpA1 ALA 75 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 2pmpA1 SER 76 H -0.07 0.15 0.12 -0.55 8.46 8.12 2pmpA1 SER 76 HA -0.18 0.15 0.28 -0.75 4.49 3.98 2pmpA1 SER 76 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 2pmpA1 SER 76 HB3 0.09 0.02 -0.03 -0.04 3.93 3.96 2pmpA1 SER 77 H -0.10 0.07 -0.30 -0.55 8.46 7.58 2pmpA1 SER 77 HA -0.05 0.09 0.47 -0.75 4.49 4.25 2pmpA1 SER 77 HB2 -0.04 0.13 -0.04 -0.04 3.95 3.95 2pmpA1 SER 77 HB3 -0.05 0.03 0.03 -0.04 3.93 3.91 2pmpA1 VAL 78 H -0.25 0.33 -0.29 -0.55 8.24 7.48 2pmpA1 VAL 78 HA -0.07 0.08 0.35 -0.75 4.13 3.74 2pmpA1 VAL 78 HB -0.61 0.09 0.03 -0.04 2.12 1.59 2pmpA1 VAL 78 HG13 0.15 0.02 -0.11 -0.04 0.97 0.98 2pmpA1 VAL 78 HG23 -0.09 -0.01 0.07 -0.04 0.95 0.87 2pmpA1 PHE 79 H -0.60 0.16 -0.32 -0.55 8.34 7.03 2pmpA1 PHE 79 HA -0.81 0.12 0.49 -0.75 4.62 3.66 2pmpA1 PHE 79 HB2 -0.31 0.05 0.03 -0.04 3.15 2.88 2pmpA1 PHE 79 HB3 -0.77 0.01 -0.00 -0.04 3.06 2.25 2pmpA1 PHE 79 HD2 -1.18 -0.02 -0.08 -0.04 7.28 5.96 2pmpA1 PHE 79 HE2 -0.36 -0.03 -0.07 -0.04 7.38 6.88 2pmpA1 PHE 79 HZ -0.09 -0.06 -0.05 -0.04 7.32 7.07 2pmpA1 ILE 80 H -0.02 0.39 -0.09 -0.55 8.25 7.98 2pmpA1 ILE 80 HA 0.04 0.01 0.47 -0.75 4.18 3.95 2pmpA1 ILE 80 HB -0.01 0.07 0.14 -0.04 1.89 2.06 2pmpA1 ILE 80 HG12 0.03 0.01 -0.03 -0.04 1.49 1.45 2pmpA1 ILE 80 HG13 0.00 -0.07 -0.07 -0.04 1.21 1.04 2pmpA1 ILE 80 HG23 0.02 0.03 -0.28 -0.04 0.93 0.66 2pmpA1 ILE 80 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2pmpA1 LYS 81 H 0.00 0.51 -0.13 -0.55 8.42 8.25 2pmpA1 LYS 81 HA 0.04 0.15 0.42 -0.75 4.32 4.18 2pmpA1 LYS 81 HB2 0.04 0.02 0.11 -0.04 1.87 1.99 2pmpA1 LYS 81 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 2pmpA1 LYS 81 HG2 -0.00 0.10 0.05 -0.04 1.46 1.57 2pmpA1 LYS 81 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.33 2pmpA1 LYS 81 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 2pmpA1 LYS 81 HD3 0.02 0.21 0.04 -0.04 1.68 1.90 2pmpA1 LYS 81 HE2 0.00 -0.11 -0.00 -0.04 2.99 2.85 2pmpA1 LYS 81 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.88 2pmpA1 GLU 82 H 0.11 0.45 -0.12 -0.55 8.60 8.50 2pmpA1 GLU 82 HA 0.15 0.04 0.50 -0.75 4.29 4.23 2pmpA1 GLU 82 HB2 0.33 0.02 0.11 -0.04 2.09 2.51 2pmpA1 GLU 82 HB3 0.43 0.04 0.10 -0.04 1.99 2.52 2pmpA1 GLU 82 HG2 0.34 0.00 -0.04 -0.04 2.34 2.60 2pmpA1 GLU 82 HG3 0.19 -0.00 -0.16 -0.04 2.34 2.33 2pmpA1 ALA 83 H 0.15 0.43 -0.30 -0.55 8.40 8.13 2pmpA1 ALA 83 HA 0.10 0.04 0.48 -0.75 4.34 4.22 2pmpA1 ALA 83 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 2pmpA1 VAL 84 H 0.07 0.55 -0.08 -0.55 8.24 8.22 2pmpA1 VAL 84 HA 0.05 0.02 0.52 -0.75 4.13 3.96 2pmpA1 VAL 84 HB 0.04 0.02 0.09 -0.04 2.12 2.23 2pmpA1 VAL 84 HG13 0.04 0.02 0.08 -0.04 0.97 1.07 2pmpA1 VAL 84 HG23 0.04 0.04 0.08 -0.04 0.95 1.08 2pmpA1 ARG 85 H 0.07 0.46 -0.21 -0.55 8.46 8.22 2pmpA1 ARG 85 HA 0.05 0.05 0.58 -0.75 4.34 4.26 2pmpA1 ARG 85 HB2 0.07 0.07 0.13 -0.04 1.90 2.13 2pmpA1 ARG 85 HB3 0.08 0.10 0.14 -0.04 1.80 2.08 2pmpA1 ARG 85 HG2 0.05 -0.02 -0.12 -0.04 1.67 1.55 2pmpA1 ARG 85 HG3 0.05 -0.02 0.05 -0.04 1.67 1.71 2pmpA1 ARG 85 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 2pmpA1 ARG 85 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.22 2pmpA1 LEU 86 H 0.07 0.48 -0.12 -0.55 8.37 8.25 2pmpA1 LEU 86 HA 0.05 0.03 0.42 -0.75 4.35 4.08 2pmpA1 LEU 86 HB2 0.04 0.10 0.11 -0.04 1.64 1.84 2pmpA1 LEU 86 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 2pmpA1 LEU 86 HG 0.06 0.08 0.07 -0.04 1.64 1.81 2pmpA1 LEU 86 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 2pmpA1 LEU 86 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2pmpA1 MET 87 H 0.06 0.37 -0.31 -0.55 8.47 8.03 2pmpA1 MET 87 HA 0.07 0.05 0.43 -0.75 4.52 4.33 2pmpA1 MET 87 HB2 0.05 0.02 0.03 -0.04 2.15 2.20 2pmpA1 MET 87 HB3 0.06 0.10 0.12 -0.04 2.03 2.27 2pmpA1 MET 87 HG2 0.13 0.11 -0.41 -0.04 2.63 2.41 2pmpA1 MET 87 HG3 0.06 -0.03 -0.16 -0.04 2.56 2.39 2pmpA1 MET 87 HE3 0.06 0.02 0.00 -0.04 2.10 2.14 2pmpA1 ASP 88 H 0.06 0.50 -0.14 -0.55 8.40 8.27 2pmpA1 ASP 88 HA 0.05 0.17 0.51 -0.75 4.63 4.61 2pmpA1 ASP 88 HB2 0.04 0.13 0.23 -0.04 2.71 3.07 2pmpA1 ASP 88 HB3 0.04 0.06 0.24 -0.04 2.70 3.01 2pmpA1 GLU 89 H 0.05 0.57 -0.10 -0.55 8.60 8.57 2pmpA1 GLU 89 HA 0.02 0.02 0.38 -0.75 4.29 3.96 2pmpA1 GLU 89 HB2 0.03 -0.08 0.11 -0.04 2.09 2.11 2pmpA1 GLU 89 HB3 0.04 0.09 0.13 -0.04 1.99 2.20 2pmpA1 GLU 89 HG2 0.04 0.16 -0.02 -0.04 2.34 2.48 2pmpA1 GLU 89 HG3 0.03 -0.01 -0.24 -0.04 2.34 2.08 2pmpA1 ALA 90 H 0.08 0.28 -0.60 -0.55 8.40 7.62 2pmpA1 ALA 90 HA 0.07 0.04 0.66 -0.75 4.34 4.35 2pmpA1 ALA 90 HB3 0.16 0.02 0.09 -0.04 1.41 1.64 2pmpA1 GLY 91 H 0.05 0.36 -0.22 -0.55 8.43 8.08 2pmpA1 GLY 91 HA2 -0.07 0.02 0.29 -0.51 4.01 3.75 2pmpA1 GLY 91 HA3 -0.15 0.08 0.57 -0.51 4.01 3.99 2pmpA1 TYR 92 H 0.13 0.46 0.17 -0.55 8.29 8.50 2pmpA1 TYR 92 HA -0.01 0.23 1.02 -0.75 4.56 5.04 2pmpA1 TYR 92 HB2 0.01 0.00 -0.09 -0.04 3.06 2.94 2pmpA1 TYR 92 HB3 0.01 -0.04 -0.10 -0.04 2.98 2.81 2pmpA1 TYR 92 HD2 -0.01 -0.06 -0.60 -0.04 7.15 6.45 2pmpA1 TYR 92 HE2 -0.02 0.03 -0.24 -0.04 6.85 6.58 2pmpA1 GLU 93 H 0.13 0.88 0.30 -0.55 8.60 9.37 2pmpA1 GLU 93 HA 0.07 0.14 0.54 -0.75 4.29 4.29 2pmpA1 GLU 93 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 2pmpA1 GLU 93 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2pmpA1 GLU 93 HG2 0.03 0.17 -0.15 -0.04 2.34 2.36 2pmpA1 GLU 93 HG3 0.05 0.04 -0.35 -0.04 2.34 2.04 2pmpA1 ILE 94 H 0.06 0.18 0.09 -0.55 8.25 8.03 2pmpA1 ILE 94 HA 0.07 0.05 0.62 -0.75 4.18 4.17 2pmpA1 ILE 94 HB 0.04 0.00 0.06 -0.04 1.89 1.96 2pmpA1 ILE 94 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.37 2pmpA1 ILE 94 HG13 0.05 -0.00 -0.08 -0.04 1.21 1.14 2pmpA1 ILE 94 HG23 0.04 0.01 -0.38 -0.04 0.93 0.56 2pmpA1 ILE 94 HD13 0.03 0.01 -0.11 -0.04 0.88 0.76 2pmpA1 GLY 95 H 0.09 0.43 0.47 -0.55 8.43 8.88 2pmpA1 GLY 95 HA2 0.09 0.07 0.75 -0.51 4.01 4.41 2pmpA1 GLY 95 HA3 0.12 0.01 0.35 -0.51 4.01 3.98 2pmpA1 ASN 96 H 0.06 0.33 0.35 -0.55 8.53 8.72 2pmpA1 ASN 96 HA 0.04 0.19 0.17 -0.75 4.76 4.41 2pmpA1 ASN 96 HB2 0.02 0.11 0.28 -0.04 2.88 3.25 2pmpA1 ASN 96 HB3 0.03 0.11 0.10 -0.04 2.79 2.99 2pmpA1 ASN 96 HD21 0.01 -0.07 -0.15 -0.04 7.03 6.78 2pmpA1 ASN 96 HD22 0.02 0.08 -0.12 -0.04 7.74 7.67 2pmpA1 LEU 97 H 0.03 0.71 0.37 -0.55 8.37 8.93 2pmpA1 LEU 97 HA 0.03 0.16 0.98 -0.75 4.35 4.76 2pmpA1 LEU 97 HB2 0.03 0.01 -0.13 -0.04 1.64 1.51 2pmpA1 LEU 97 HB3 0.02 -0.02 0.21 -0.04 1.64 1.80 2pmpA1 LEU 97 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 2pmpA1 LEU 97 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 2pmpA1 LEU 97 HD23 0.02 -0.03 -0.27 -0.04 0.89 0.57 2pmpA1 ASP 98 H 0.03 0.77 0.32 -0.55 8.40 8.97 2pmpA1 ASP 98 HA 0.02 0.16 0.77 -0.75 4.63 4.83 2pmpA1 ASP 98 HB2 0.02 0.02 -0.09 -0.04 2.71 2.63 2pmpA1 ASP 98 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 2pmpA1 ALA 99 H 0.02 0.69 0.24 -0.55 8.40 8.81 2pmpA1 ALA 99 HA 0.04 0.22 1.08 -0.75 4.34 4.93 2pmpA1 ALA 99 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 2pmpA1 THR 100 H 0.08 0.83 0.38 -0.55 8.28 9.02 2pmpA1 THR 100 HA 0.04 0.15 0.93 -0.75 4.39 4.76 2pmpA1 THR 100 HB 0.12 -0.08 0.11 -0.04 4.32 4.44 2pmpA1 THR 100 HG23 0.06 0.00 -0.21 -0.04 1.22 1.03 2pmpA1 LEU 101 H 0.03 0.75 0.36 -0.55 8.37 8.96 2pmpA1 LEU 101 HA 0.01 0.18 1.07 -0.75 4.35 4.86 2pmpA1 LEU 101 HB2 0.00 -0.05 0.07 -0.04 1.64 1.62 2pmpA1 LEU 101 HB3 0.01 -0.04 0.21 -0.04 1.64 1.79 2pmpA1 LEU 101 HG -0.01 0.12 -0.10 -0.04 1.64 1.60 2pmpA1 LEU 101 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2pmpA1 LEU 101 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 2pmpA1 ILE 102 H 0.03 0.74 0.32 -0.55 8.25 8.79 2pmpA1 ILE 102 HA 0.07 0.32 1.02 -0.75 4.18 4.83 2pmpA1 ILE 102 HB 0.08 -0.12 0.14 -0.04 1.89 1.94 2pmpA1 ILE 102 HG12 0.15 0.07 -0.15 -0.04 1.49 1.51 2pmpA1 ILE 102 HG13 0.14 -0.06 -0.44 -0.04 1.21 0.81 2pmpA1 ILE 102 HG23 0.16 0.02 -0.26 -0.04 0.93 0.81 2pmpA1 ILE 102 HD13 0.28 -0.01 -0.13 -0.04 0.88 0.97 2pmpA1 LEU 103 H 0.04 0.82 0.26 -0.55 8.37 8.94 2pmpA1 LEU 103 HA 0.00 0.13 0.91 -0.75 4.35 4.63 2pmpA1 LEU 103 HB2 -0.02 -0.03 -0.36 -0.04 1.64 1.19 2pmpA1 LEU 103 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.45 2pmpA1 LEU 103 HG -0.07 -0.01 -0.45 -0.04 1.64 1.07 2pmpA1 LEU 103 HD13 -0.05 0.00 0.07 -0.04 0.93 0.91 2pmpA1 LEU 103 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.56 2pmpA1 GLN 104 H 0.02 0.30 0.23 -0.55 8.47 8.48 2pmpA1 GLN 104 HA 0.04 -0.16 0.54 -0.75 4.36 4.02 2pmpA1 GLN 104 HB2 0.05 0.13 0.28 -0.04 2.15 2.57 2pmpA1 GLN 104 HB3 0.04 0.06 0.16 -0.04 2.02 2.24 2pmpA1 GLN 104 HG2 0.05 0.30 0.08 -0.04 2.40 2.79 2pmpA1 GLN 104 HG3 0.04 0.01 -0.07 -0.04 2.39 2.33 2pmpA1 GLN 104 HE21 0.04 -0.13 0.11 -0.04 6.97 6.95 2pmpA1 GLN 104 HE22 0.04 0.11 0.07 -0.04 7.69 7.87 2pmpA1 ARG 105 H -0.03 0.36 0.06 -0.55 8.46 8.29 2pmpA1 ARG 105 HA -0.04 0.02 0.52 -0.75 4.34 4.09 2pmpA1 ARG 105 HB2 0.10 0.00 -0.05 -0.04 1.90 1.91 2pmpA1 ARG 105 HB3 0.09 -0.00 0.01 -0.04 1.80 1.86 2pmpA1 ARG 105 HG2 0.04 -0.01 0.05 -0.04 1.67 1.71 2pmpA1 ARG 105 HG3 0.05 0.01 -0.38 -0.04 1.67 1.30 2pmpA1 ARG 105 HD2 0.09 -0.02 -0.00 -0.04 3.22 3.24 2pmpA1 ARG 105 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 2pmpA1 PRO 106 HA -0.05 0.05 0.35 -0.51 4.44 4.27 2pmpA1 PRO 106 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 2pmpA1 PRO 106 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2pmpA1 PRO 106 HG2 -0.12 0.04 -0.19 -0.04 2.03 1.71 2pmpA1 PRO 106 HG3 -0.14 0.23 0.01 -0.04 2.03 2.09 2pmpA1 PRO 106 HD2 -0.33 0.06 0.17 -0.04 3.68 3.54 2pmpA1 PRO 106 HD3 -1.25 0.11 0.16 -0.04 3.65 2.64 2pmpA1 LYS 107 H 0.01 0.12 0.12 -0.55 8.42 8.12 2pmpA1 LYS 107 HA 0.01 0.05 0.48 -0.75 4.32 4.10 2pmpA1 LYS 107 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 2pmpA1 LYS 107 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 2pmpA1 LYS 107 HG2 0.01 -0.10 -0.02 -0.04 1.46 1.31 2pmpA1 LYS 107 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 2pmpA1 LYS 107 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 2pmpA1 LYS 107 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 2pmpA1 LYS 107 HE2 0.00 0.04 0.02 -0.04 2.99 3.02 2pmpA1 LYS 107 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2pmpA1 ILE 108 H 0.02 0.14 0.15 -0.55 8.25 8.01 2pmpA1 ILE 108 HA 0.12 0.20 0.59 -0.75 4.18 4.33 2pmpA1 ILE 108 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 2pmpA1 ILE 108 HG12 -0.01 0.09 -0.10 -0.04 1.49 1.43 2pmpA1 ILE 108 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.01 2pmpA1 ILE 108 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.68 2pmpA1 ILE 108 HD13 -0.03 0.02 -0.25 -0.04 0.88 0.57 2pmpA1 SER 109 H 0.02 0.06 -0.02 -0.55 8.46 7.98 2pmpA1 SER 109 HA 0.01 0.04 0.20 -0.75 4.49 3.99 2pmpA1 SER 109 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 2pmpA1 SER 109 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2pmpA1 PRO 110 HA -0.10 0.08 0.50 -0.51 4.44 4.41 2pmpA1 PRO 110 HB2 -0.53 0.09 -0.08 -0.04 2.28 1.71 2pmpA1 PRO 110 HB3 -0.20 0.04 0.08 -0.04 2.02 1.90 2pmpA1 PRO 110 HG2 -0.07 0.08 -0.01 -0.04 2.03 1.99 2pmpA1 PRO 110 HG3 -0.07 0.03 0.02 -0.04 2.03 1.97 2pmpA1 PRO 110 HD2 0.01 0.25 -0.46 -0.04 3.68 3.43 2pmpA1 PRO 110 HD3 -0.01 -0.03 -0.04 -0.04 3.65 3.53 2pmpA1 HIS 111 H 0.01 0.53 -0.33 -0.55 8.41 8.08 2pmpA1 HIS 111 HA -0.00 0.13 0.74 -0.75 4.63 4.75 2pmpA1 HIS 111 HB2 -0.01 0.12 0.03 -0.04 3.26 3.36 2pmpA1 HIS 111 HB3 -0.01 -0.05 0.08 -0.04 3.20 3.18 2pmpA1 HIS 111 HD2 -0.01 0.14 0.02 -0.04 6.97 7.07 2pmpA1 HIS 111 HE1 0.00 0.01 0.01 -0.04 7.75 7.72 2pmpA1 LYS 112 H 0.02 0.44 -0.25 -0.55 8.42 8.07 2pmpA1 LYS 112 HA 0.04 0.02 0.14 -0.75 4.32 3.76 2pmpA1 LYS 112 HB2 0.02 -0.01 0.08 -0.04 1.87 1.93 2pmpA1 LYS 112 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 2pmpA1 LYS 112 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 2pmpA1 LYS 112 HG3 0.02 -0.07 -0.00 -0.04 1.46 1.36 2pmpA1 LYS 112 HD2 0.02 -0.08 -0.10 -0.04 1.69 1.49 2pmpA1 LYS 112 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2pmpA1 LYS 112 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 2pmpA1 LYS 112 HE3 0.01 0.15 0.15 -0.04 2.99 3.26 2pmpA1 GLU 113 H 0.01 0.20 -0.06 -0.55 8.60 8.20 2pmpA1 GLU 113 HA 0.01 0.09 0.49 -0.75 4.29 4.13 2pmpA1 GLU 113 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2pmpA1 GLU 113 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 2pmpA1 GLU 113 HG2 -0.00 0.01 0.07 -0.04 2.34 2.37 2pmpA1 GLU 113 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2pmpA1 THR 114 H 0.02 0.13 -0.24 -0.55 8.28 7.65 2pmpA1 THR 114 HA 0.02 0.04 0.47 -0.75 4.39 4.16 2pmpA1 THR 114 HB 0.07 0.17 0.09 -0.04 4.32 4.61 2pmpA1 THR 114 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.19 2pmpA1 ILE 115 H 0.04 0.47 -0.23 -0.55 8.25 7.98 2pmpA1 ILE 115 HA 0.01 0.07 0.43 -0.75 4.18 3.93 2pmpA1 ILE 115 HB 0.02 0.10 0.08 -0.04 1.89 2.05 2pmpA1 ILE 115 HG12 -0.01 0.14 -0.02 -0.04 1.49 1.56 2pmpA1 ILE 115 HG13 0.03 0.02 -0.02 -0.04 1.21 1.20 2pmpA1 ILE 115 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.67 2pmpA1 ILE 115 HD13 0.03 -0.03 -0.22 -0.04 0.88 0.62 2pmpA1 ARG 116 H 0.01 0.65 0.04 -0.55 8.46 8.61 2pmpA1 ARG 116 HA 0.01 -0.03 0.31 -0.75 4.34 3.88 2pmpA1 ARG 116 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 2pmpA1 ARG 116 HB3 0.01 0.02 0.21 -0.04 1.80 1.99 2pmpA1 ARG 116 HG2 0.01 -0.12 -0.01 -0.04 1.67 1.51 2pmpA1 ARG 116 HG3 0.01 0.17 0.11 -0.04 1.67 1.92 2pmpA1 ARG 116 HD2 0.01 -0.09 0.01 -0.04 3.22 3.10 2pmpA1 ARG 116 HD3 0.01 0.29 0.13 -0.04 3.22 3.61 2pmpA1 SER 117 H 0.01 0.61 -0.14 -0.55 8.46 8.39 2pmpA1 SER 117 HA 0.01 0.01 0.48 -0.75 4.49 4.23 2pmpA1 SER 117 HB2 0.01 0.08 0.13 -0.04 3.95 4.13 2pmpA1 SER 117 HB3 0.01 -0.04 0.05 -0.04 3.93 3.90 2pmpA1 ASN 118 H 0.01 0.49 -0.16 -0.55 8.53 8.31 2pmpA1 ASN 118 HA 0.00 0.02 0.56 -0.75 4.76 4.59 2pmpA1 ASN 118 HB2 0.00 0.04 0.15 -0.04 2.88 3.02 2pmpA1 ASN 118 HB3 -0.00 0.18 0.21 -0.04 2.79 3.13 2pmpA1 ASN 118 HD21 -0.02 -0.15 -0.04 -0.04 7.03 6.78 2pmpA1 ASN 118 HD22 -0.01 0.49 0.16 -0.04 7.74 8.33 2pmpA1 LEU 119 H 0.00 0.70 0.01 -0.55 8.37 8.54 2pmpA1 LEU 119 HA -0.00 -0.05 0.42 -0.75 4.35 3.96 2pmpA1 LEU 119 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.61 2pmpA1 LEU 119 HB3 0.00 0.12 0.06 -0.04 1.64 1.78 2pmpA1 LEU 119 HG 0.01 0.05 -0.24 -0.04 1.64 1.41 2pmpA1 LEU 119 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 2pmpA1 LEU 119 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2pmpA1 SER 120 H 0.01 0.66 -0.16 -0.55 8.46 8.43 2pmpA1 SER 120 HA 0.01 -0.05 0.39 -0.75 4.49 4.09 2pmpA1 SER 120 HB2 0.01 0.06 0.18 -0.04 3.95 4.15 2pmpA1 SER 120 HB3 0.01 0.15 -0.07 -0.04 3.93 3.98 2pmpA1 LYS 121 H 0.01 0.62 -0.10 -0.55 8.42 8.40 2pmpA1 LYS 121 HA 0.01 0.02 0.44 -0.75 4.32 4.04 2pmpA1 LYS 121 HB2 0.01 -0.02 0.14 -0.04 1.87 1.95 2pmpA1 LYS 121 HB3 0.00 0.11 0.25 -0.04 1.79 2.11 2pmpA1 LYS 121 HG2 0.00 0.01 -0.31 -0.04 1.46 1.12 2pmpA1 LYS 121 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 2pmpA1 LYS 121 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2pmpA1 LYS 121 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2pmpA1 LYS 121 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2pmpA1 LYS 121 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2pmpA1 LEU 122 H 0.00 0.48 -0.22 -0.55 8.37 8.09 2pmpA1 LEU 122 HA 0.01 0.04 0.41 -0.75 4.35 4.06 2pmpA1 LEU 122 HB2 0.00 0.08 0.07 -0.04 1.64 1.75 2pmpA1 LEU 122 HB3 0.00 -0.10 -0.01 -0.04 1.64 1.49 2pmpA1 LEU 122 HG -0.00 0.17 0.03 -0.04 1.64 1.80 2pmpA1 LEU 122 HD13 -0.02 -0.05 -0.12 -0.04 0.93 0.70 2pmpA1 LEU 122 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2pmpA1 LEU 123 H 0.01 0.45 -0.17 -0.55 8.37 8.11 2pmpA1 LEU 123 HA 0.02 0.05 0.53 -0.75 4.35 4.20 2pmpA1 LEU 123 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 2pmpA1 LEU 123 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 2pmpA1 LEU 123 HG 0.01 0.08 -0.03 -0.04 1.64 1.67 2pmpA1 LEU 123 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.71 2pmpA1 LEU 123 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.77 2pmpA1 GLY 124 H 0.02 0.35 -0.34 -0.55 8.43 7.91 2pmpA1 GLY 124 HA2 0.02 0.03 0.29 -0.51 4.01 3.83 2pmpA1 GLY 124 HA3 0.02 0.04 0.54 -0.51 4.01 4.10 2pmpA1 ALA 125 H 0.02 0.38 0.05 -0.55 8.40 8.31 2pmpA1 ALA 125 HA 0.02 0.19 0.81 -0.75 4.34 4.60 2pmpA1 ALA 125 HB3 0.02 -0.00 -0.10 -0.04 1.41 1.29 2pmpA1 ASP 126 H 0.02 0.17 0.11 -0.55 8.40 8.15 2pmpA1 ASP 126 HA 0.01 0.20 0.64 -0.75 4.63 4.73 2pmpA1 ASP 126 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 2pmpA1 ASP 126 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 2pmpA1 PRO 127 HA 0.01 0.10 0.42 -0.51 4.44 4.47 2pmpA1 PRO 127 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2pmpA1 PRO 127 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2pmpA1 PRO 127 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2pmpA1 PRO 127 HG3 0.01 0.07 0.09 -0.04 2.03 2.17 2pmpA1 PRO 127 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2pmpA1 PRO 127 HD3 0.01 0.24 0.27 -0.04 3.65 4.13 2pmpA1 SER 128 H 0.01 0.06 -0.42 -0.55 8.46 7.57 2pmpA1 SER 128 HA 0.01 0.12 0.48 -0.75 4.49 4.35 2pmpA1 SER 128 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 2pmpA1 SER 128 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2pmpA1 VAL 129 H 0.02 0.45 -0.30 -0.55 8.24 7.86 2pmpA1 VAL 129 HA 0.02 0.19 0.87 -0.75 4.13 4.46 2pmpA1 VAL 129 HB 0.03 0.19 0.26 -0.04 2.12 2.56 2pmpA1 VAL 129 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2pmpA1 VAL 129 HG23 0.03 0.03 -0.10 -0.04 0.95 0.87 2pmpA1 VAL 130 H 0.02 0.28 -0.13 -0.55 8.24 7.85 2pmpA1 VAL 130 HA 0.02 0.09 0.91 -0.75 4.13 4.39 2pmpA1 VAL 130 HB 0.01 0.01 0.12 -0.04 2.12 2.22 2pmpA1 VAL 130 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 2pmpA1 VAL 130 HG23 0.02 0.01 -0.22 -0.04 0.95 0.71 2pmpA1 ASN 131 H 0.02 0.57 0.24 -0.55 8.53 8.81 2pmpA1 ASN 131 HA 0.01 0.17 0.98 -0.75 4.76 5.17 2pmpA1 ASN 131 HB2 0.01 0.05 -0.14 -0.04 2.88 2.76 2pmpA1 ASN 131 HB3 0.02 0.03 0.13 -0.04 2.79 2.93 2pmpA1 ASN 131 HD21 0.01 -0.01 -0.16 -0.04 7.03 6.84 2pmpA1 ASN 131 HD22 0.02 -0.05 -0.18 -0.04 7.74 7.49 2pmpA1 LEU 132 H 0.01 0.34 0.22 -0.55 8.37 8.40 2pmpA1 LEU 132 HA 0.02 0.21 0.83 -0.75 4.35 4.66 2pmpA1 LEU 132 HB2 0.01 0.01 -0.11 -0.04 1.64 1.50 2pmpA1 LEU 132 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 2pmpA1 LEU 132 HG 0.01 -0.04 -0.10 -0.04 1.64 1.47 2pmpA1 LEU 132 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2pmpA1 LEU 132 HD23 0.01 0.04 -0.40 -0.04 0.89 0.50 2pmpA1 LYS 133 H 0.02 0.59 0.37 -0.55 8.42 8.85 2pmpA1 LYS 133 HA 0.02 0.12 0.60 -0.75 4.32 4.30 2pmpA1 LYS 133 HB2 0.02 -0.01 0.20 -0.04 1.87 2.03 2pmpA1 LYS 133 HB3 0.02 0.04 0.02 -0.04 1.79 1.82 2pmpA1 LYS 133 HG2 0.03 0.08 0.12 -0.04 1.46 1.65 2pmpA1 LYS 133 HG3 0.02 -0.00 -0.19 -0.04 1.46 1.25 2pmpA1 LYS 133 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 2pmpA1 LYS 133 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2pmpA1 LYS 133 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2pmpA1 LYS 133 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 2pmpA1 ALA 134 H 0.02 0.22 0.23 -0.55 8.40 8.31 2pmpA1 ALA 134 HA 0.03 0.32 1.09 -0.75 4.34 5.02 2pmpA1 ALA 134 HB3 0.01 -0.01 0.01 -0.04 1.41 1.39 2pmpA1 LYS 135 H 0.04 0.64 0.44 -0.55 8.42 8.98 2pmpA1 LYS 135 HA 0.03 0.05 0.84 -0.75 4.32 4.48 2pmpA1 LYS 135 HB2 0.04 -0.06 -0.23 -0.04 1.87 1.59 2pmpA1 LYS 135 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 2pmpA1 LYS 135 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.42 2pmpA1 LYS 135 HG3 0.02 -0.00 0.14 -0.04 1.46 1.58 2pmpA1 LYS 135 HD2 0.02 0.13 0.21 -0.04 1.69 2.01 2pmpA1 LYS 135 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 2pmpA1 LYS 135 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2pmpA1 LYS 135 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 2pmpA1 THR 136 H 0.03 0.08 0.17 -0.55 8.28 8.01 2pmpA1 THR 136 HA 0.05 0.31 0.54 -0.75 4.39 4.54 2pmpA1 THR 136 HB 0.05 -0.12 0.26 -0.04 4.32 4.47 2pmpA1 THR 136 HG23 0.02 0.08 0.14 -0.04 1.22 1.42 2pmpA1 HIS 137 H 0.13 0.14 0.03 -0.55 8.41 8.16 2pmpA1 HIS 137 HA 0.02 0.26 0.65 -0.75 4.63 4.81 2pmpA1 HIS 137 HB2 0.03 0.02 -0.29 -0.04 3.26 2.99 2pmpA1 HIS 137 HB3 0.03 -0.04 -0.09 -0.04 3.20 3.05 2pmpA1 HIS 137 HD2 0.05 0.06 -0.07 -0.04 6.97 6.97 2pmpA1 HIS 137 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.62 2pmpA1 GLU 138 H 0.03 0.08 -0.02 -0.55 8.60 8.14 2pmpA1 GLU 138 HA 0.01 0.06 0.33 -0.75 4.29 3.93 2pmpA1 GLU 138 HB2 -0.08 0.09 -0.29 -0.04 2.09 1.78 2pmpA1 GLU 138 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 2pmpA1 GLU 138 HG2 -0.04 -0.07 -0.14 -0.04 2.34 2.06 2pmpA1 GLU 138 HG3 -0.06 0.05 -0.09 -0.04 2.34 2.20 2pmpA1 LYS 139 H 0.06 -0.03 -0.20 -0.55 8.42 7.70 2pmpA1 LYS 139 HA 0.06 0.25 0.22 -0.75 4.32 4.09 2pmpA1 LYS 139 HB2 0.03 0.13 -0.31 -0.04 1.87 1.68 2pmpA1 LYS 139 HB3 0.03 0.00 0.14 -0.04 1.79 1.92 2pmpA1 LYS 139 HG2 0.03 0.08 0.04 -0.04 1.46 1.56 2pmpA1 LYS 139 HG3 0.03 -0.11 -0.01 -0.04 1.46 1.33 2pmpA1 LYS 139 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 2pmpA1 LYS 139 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 2pmpA1 LYS 139 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2pmpA1 LYS 139 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 2pmpA1 VAL 140 H 0.11 0.41 -0.30 -0.55 8.24 7.91 2pmpA1 VAL 140 HA 0.06 0.18 0.91 -0.75 4.13 4.53 2pmpA1 VAL 140 HB 0.06 -0.08 0.05 -0.04 2.12 2.11 2pmpA1 VAL 140 HG13 0.02 0.06 -0.07 -0.04 0.97 0.94 2pmpA1 VAL 140 HG23 0.02 0.02 -0.04 -0.04 0.95 0.90 2pmpA1 ASP 141 H 0.07 0.15 0.12 -0.55 8.40 8.19 2pmpA1 ASP 141 HA 0.04 0.10 0.31 -0.75 4.63 4.33 2pmpA1 ASP 141 HB2 0.08 0.08 0.07 -0.04 2.71 2.89 2pmpA1 ASP 141 HB3 0.02 -0.08 0.19 -0.04 2.70 2.80 2pmpA1 SER 142 H -0.01 0.18 0.12 -0.55 8.46 8.20 2pmpA1 SER 142 HA 0.00 0.14 0.34 -0.75 4.49 4.22 2pmpA1 SER 142 HB2 -0.01 0.09 -0.06 -0.04 3.95 3.93 2pmpA1 SER 142 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2pmpA1 LEU 143 H -0.16 0.10 -0.18 -0.55 8.37 7.58 2pmpA1 LEU 143 HA -0.06 0.18 0.35 -0.75 4.35 4.06 2pmpA1 LEU 143 HB2 -0.77 0.02 0.04 -0.04 1.64 0.89 2pmpA1 LEU 143 HB3 -0.18 0.01 -0.15 -0.04 1.64 1.28 2pmpA1 LEU 143 HG -0.15 -0.07 -0.10 -0.04 1.64 1.27 2pmpA1 LEU 143 HD13 -0.22 0.01 -0.07 -0.04 0.93 0.61 2pmpA1 LEU 143 HD23 -0.05 0.06 -0.30 -0.04 0.89 0.55 2pmpA1 GLY 144 H 0.03 0.43 -0.17 -0.55 8.43 8.18 2pmpA1 GLY 144 HA2 0.11 -0.19 0.42 -0.51 4.01 3.84 2pmpA1 GLY 144 HA3 0.14 0.15 0.03 -0.51 4.01 3.83 2pmpA1 GLU 145 H 0.03 0.35 -0.50 -0.55 8.60 7.94 2pmpA1 GLU 145 HA 0.04 0.12 0.54 -0.75 4.29 4.23 2pmpA1 GLU 145 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 2pmpA1 GLU 145 HB3 0.03 -0.00 0.09 -0.04 1.99 2.06 2pmpA1 GLU 145 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 2pmpA1 GLU 145 HG3 0.04 0.03 -0.26 -0.04 2.34 2.11 2pmpA1 ASN 146 H 0.03 0.23 -0.70 -0.55 8.53 7.55 2pmpA1 ASN 146 HA 0.04 0.05 0.38 -0.75 4.76 4.47 2pmpA1 ASN 146 HB2 0.07 -0.04 -0.24 -0.04 2.88 2.63 2pmpA1 ASN 146 HB3 0.07 0.13 0.12 -0.04 2.79 3.07 2pmpA1 ASN 146 HD21 0.81 0.01 -0.06 -0.04 7.03 7.75 2pmpA1 ASN 146 HD22 0.20 0.00 -0.03 -0.04 7.74 7.87 2pmpA1 ARG 147 H 0.02 0.60 -0.07 -0.55 8.46 8.45 2pmpA1 ARG 147 HA 0.02 0.33 0.84 -0.75 4.34 4.78 2pmpA1 ARG 147 HB2 0.01 -0.10 0.09 -0.04 1.90 1.85 2pmpA1 ARG 147 HB3 0.01 -0.05 0.17 -0.04 1.80 1.89 2pmpA1 ARG 147 HG2 0.02 0.09 -0.03 -0.04 1.67 1.72 2pmpA1 ARG 147 HG3 0.02 0.08 -0.17 -0.04 1.67 1.56 2pmpA1 ARG 147 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 2pmpA1 ARG 147 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 2pmpA1 SER 148 H 0.00 0.27 -0.06 -0.55 8.46 8.13 2pmpA1 SER 148 HA 0.00 0.12 0.55 -0.75 4.49 4.41 2pmpA1 SER 148 HB2 -0.02 0.06 0.02 -0.04 3.95 3.97 2pmpA1 SER 148 HB3 -0.01 0.09 -0.14 -0.04 3.93 3.83 2pmpA1 ILE 149 H -0.01 0.62 0.32 -0.55 8.25 8.63 2pmpA1 ILE 149 HA -0.03 0.26 0.84 -0.75 4.18 4.51 2pmpA1 ILE 149 HB -0.01 0.07 -0.06 -0.04 1.89 1.84 2pmpA1 ILE 149 HG12 -0.04 -0.04 -0.14 -0.04 1.49 1.23 2pmpA1 ILE 149 HG13 -0.03 0.14 0.07 -0.04 1.21 1.35 2pmpA1 ILE 149 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.86 2pmpA1 ILE 149 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.71 2pmpA1 ALA 150 H -0.04 0.58 0.39 -0.55 8.40 8.79 2pmpA1 ALA 150 HA -0.27 0.27 1.20 -0.75 4.34 4.78 2pmpA1 ALA 150 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2pmpA1 ALA 151 H -0.44 0.67 0.41 -0.55 8.40 8.50 2pmpA1 ALA 151 HA -0.03 0.30 0.88 -0.75 4.34 4.74 2pmpA1 ALA 151 HB3 -0.11 -0.00 -0.13 -0.04 1.41 1.12 2pmpA1 HIS 152 H 0.16 0.66 0.38 -0.55 8.41 9.06 2pmpA1 HIS 152 HA 0.02 0.35 0.98 -0.75 4.63 5.22 2pmpA1 HIS 152 HB2 0.10 -0.06 0.18 -0.04 3.26 3.44 2pmpA1 HIS 152 HB3 0.14 0.06 0.06 -0.04 3.20 3.42 2pmpA1 HIS 152 HD2 0.19 -0.03 -0.12 -0.04 6.97 6.97 2pmpA1 HIS 152 HE1 0.07 0.00 -0.03 -0.04 7.75 7.75 2pmpA1 THR 153 H -0.07 0.66 0.29 -0.55 8.28 8.60 2pmpA1 THR 153 HA 0.05 0.23 0.76 -0.75 4.39 4.67 2pmpA1 THR 153 HB -0.04 0.01 -0.04 -0.04 4.32 4.20 2pmpA1 THR 153 HG23 0.01 -0.01 -0.29 -0.04 1.22 0.89 2pmpA1 VAL 154 H 0.07 0.55 0.28 -0.55 8.24 8.59 2pmpA1 VAL 154 HA 0.10 0.36 0.95 -0.75 4.13 4.79 2pmpA1 VAL 154 HB 0.07 0.06 0.10 -0.04 2.12 2.31 2pmpA1 VAL 154 HG13 0.15 -0.02 0.03 -0.04 0.97 1.10 2pmpA1 VAL 154 HG23 0.04 0.01 0.07 -0.04 0.95 1.04 2pmpA1 ILE 155 H 0.05 0.61 0.30 -0.55 8.25 8.66 2pmpA1 ILE 155 HA 0.03 0.23 1.04 -0.75 4.18 4.73 2pmpA1 ILE 155 HB 0.02 -0.10 -0.18 -0.04 1.89 1.59 2pmpA1 ILE 155 HG12 0.03 0.04 -0.20 -0.04 1.49 1.33 2pmpA1 ILE 155 HG13 0.03 0.08 0.02 -0.04 1.21 1.30 2pmpA1 ILE 155 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.70 2pmpA1 ILE 155 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.69 2pmpA1 LEU 156 H 0.04 0.65 0.34 -0.55 8.37 8.85 2pmpA1 LEU 156 HA 0.06 0.23 0.90 -0.75 4.35 4.79 2pmpA1 LEU 156 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2pmpA1 LEU 156 HB3 0.06 -0.13 0.23 -0.04 1.64 1.75 2pmpA1 LEU 156 HG 0.19 0.09 -0.15 -0.04 1.64 1.73 2pmpA1 LEU 156 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2pmpA1 LEU 156 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2pmpA1 LEU 157 H 0.06 0.84 0.30 -0.55 8.37 9.03 2pmpA1 LEU 157 HA 0.10 0.02 1.02 -0.75 4.35 4.74 2pmpA1 LEU 157 HB2 -0.10 -0.00 0.06 -0.04 1.64 1.56 2pmpA1 LEU 157 HB3 0.07 0.10 -0.03 -0.04 1.64 1.74 2pmpA1 LEU 157 HG -0.02 0.00 -0.12 -0.04 1.64 1.46 2pmpA1 LEU 157 HD13 -0.11 0.01 -0.17 -0.04 0.93 0.62 2pmpA1 LEU 157 HD23 0.04 -0.03 -0.23 -0.04 0.89 0.63 2pmpA1 MET 158 H 0.16 0.72 0.31 -0.55 8.47 9.11 2pmpA1 MET 158 HA 0.03 0.28 1.06 -0.75 4.52 5.14 2pmpA1 MET 158 HB2 0.08 -0.05 -0.05 -0.04 2.15 2.09 2pmpA1 MET 158 HB3 -0.02 0.16 -0.06 -0.04 2.03 2.07 2pmpA1 MET 158 HG2 0.10 0.06 0.04 -0.04 2.63 2.79 2pmpA1 MET 158 HG3 0.29 -0.11 -0.19 -0.04 2.56 2.51 2pmpA1 MET 158 HE3 0.26 -0.02 -0.02 -0.04 2.10 2.29 2pmpA1 LYS 159 H -0.15 0.63 0.29 -0.55 8.42 8.64 2pmpA1 LYS 159 HA -0.66 0.22 0.69 -0.75 4.32 3.81 2pmpA1 LYS 159 HB2 -0.28 0.13 0.18 -0.04 1.87 1.85 2pmpA1 LYS 159 HB3 -0.24 -0.12 0.16 -0.04 1.79 1.54 2pmpA1 LYS 159 HG2 -0.21 -0.09 -0.07 -0.04 1.46 1.05 2pmpA1 LYS 159 HG3 -0.28 0.10 -0.01 -0.04 1.46 1.23 2pmpA1 LYS 159 HD2 -1.02 0.02 0.00 -0.04 1.69 0.66 2pmpA1 LYS 159 HD3 -0.27 -0.06 -0.14 -0.04 1.68 1.17 2pmpA1 LYS 159 HE2 -0.19 -0.10 0.01 -0.04 2.99 2.66 2pmpA1 LYS 159 HE3 -0.32 0.08 0.14 -0.04 2.99 2.85 2pmpA1 LYS 160 H -0.23 0.63 0.15 -0.55 8.42 8.41 2pmpA1 LYS 160 HA -0.06 0.05 0.18 -0.75 4.32 3.73 2pmpA1 LYS 160 HB2 -0.10 0.07 0.01 -0.04 1.87 1.81 2pmpA1 LYS 160 HB3 -0.05 -0.06 0.00 -0.04 1.79 1.64 2pmpA1 LYS 160 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2pmpA1 LYS 160 HG3 -0.04 0.01 -0.40 -0.04 1.46 0.98 2pmpA1 LYS 160 HD2 -0.00 0.12 -0.11 -0.04 1.69 1.66 2pmpA1 LYS 160 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.54 2pmpA1 LYS 160 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2pmpA1 LYS 160 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88