============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 55 0.840 41.710 42.158 -1.286 -99.200 -91.000 HIS 60 0.900 27.792 35.777 0.398 -99.200 -91.000 PHE 76 1.000 26.393 32.031 12.798 -99.200 -91.000 TYR 80 0.840 25.341 27.722 8.665 -99.200 -91.000 PHE 101 1.000 36.336 46.439 40.648 -99.200 -91.000 TRP 109 1.040 31.372 42.309 35.045 -99.200 -91.000 TRP6 109 1.020 33.702 42.049 35.399 -99.200 -91.000 PHE 121 1.000 28.145 29.225 24.487 -99.200 -91.000 TRP 136 1.040 41.610 21.968 7.230 -99.200 -91.000 TRP6 136 1.020 40.993 24.266 7.145 -99.200 -91.000 PHE 148 1.000 47.915 36.401 27.361 -99.200 -91.000 TYR 157 0.840 39.634 44.708 25.724 -99.200 -91.000 PHE 167 1.000 35.353 30.187 23.369 -99.200 -91.000 PHE 189 1.000 50.089 49.149 24.156 -99.200 -91.000 TYR 206 0.840 48.980 53.796 25.672 -99.200 -91.000 PHE 215 1.000 51.154 53.320 18.905 -99.200 -91.000 PHE 227 1.000 51.713 30.297 11.537 -99.200 -91.000 TYR 235 0.840 51.716 18.290 16.381 -99.200 -91.000 HIS 242 0.900 51.157 36.566 24.156 -99.200 -91.000 PHE 248 1.000 52.868 38.693 28.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pnfB1 MET 1 HA 0.02 -0.07 0.21 -0.75 4.52 3.93 2pnfB1 MET 1 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 2pnfB1 MET 1 HB3 0.02 -0.03 0.09 -0.04 2.03 2.07 2pnfB1 MET 1 HG2 0.04 -0.03 -0.05 -0.04 2.63 2.55 2pnfB1 MET 1 HG3 0.04 -0.01 -0.26 -0.04 2.56 2.29 2pnfB1 MET 1 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.08 2pnfB1 GLU 2 H 0.02 0.15 0.12 -0.55 8.60 8.34 2pnfB1 GLU 2 HA 0.02 0.13 0.74 -0.75 4.29 4.43 2pnfB1 GLU 2 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 2pnfB1 GLU 2 HB3 0.01 -0.03 0.03 -0.04 1.99 1.97 2pnfB1 GLU 2 HG2 0.01 0.05 -0.17 -0.04 2.34 2.19 2pnfB1 GLU 2 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2pnfB1 ILE 3 H 0.03 0.23 0.11 -0.55 8.25 8.07 2pnfB1 ILE 3 HA 0.04 0.11 0.88 -0.75 4.18 4.46 2pnfB1 ILE 3 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 2pnfB1 ILE 3 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.46 2pnfB1 ILE 3 HG13 0.06 -0.00 -0.18 -0.04 1.21 1.05 2pnfB1 ILE 3 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 2pnfB1 ILE 3 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 2pnfB1 LYS 4 H 0.01 0.24 0.11 -0.55 8.42 8.22 2pnfB1 LYS 4 HA 0.00 0.37 1.09 -0.75 4.32 5.03 2pnfB1 LYS 4 HB2 -0.00 -0.00 -0.11 -0.04 1.87 1.71 2pnfB1 LYS 4 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2pnfB1 LYS 4 HG2 -0.03 -0.06 -0.15 -0.04 1.46 1.19 2pnfB1 LYS 4 HG3 -0.01 0.13 0.15 -0.04 1.46 1.69 2pnfB1 LYS 4 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 2pnfB1 LYS 4 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 2pnfB1 LYS 4 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2pnfB1 LYS 4 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 2pnfB1 LEU 5 H -0.01 0.85 0.23 -0.55 8.37 8.89 2pnfB1 LEU 5 HA -0.05 0.22 0.76 -0.75 4.35 4.52 2pnfB1 LEU 5 HB2 -0.01 -0.02 -0.23 -0.04 1.64 1.34 2pnfB1 LEU 5 HB3 -0.00 -0.07 0.00 -0.04 1.64 1.53 2pnfB1 LEU 5 HG 0.02 -0.06 -0.43 -0.04 1.64 1.13 2pnfB1 LEU 5 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.78 2pnfB1 LEU 5 HD23 0.06 0.07 -0.14 -0.04 0.89 0.84 2pnfB1 GLN 6 H -0.03 0.06 -0.01 -0.55 8.47 7.94 2pnfB1 GLN 6 HA -0.03 0.31 0.46 -0.75 4.36 4.35 2pnfB1 GLN 6 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.16 2pnfB1 GLN 6 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 2pnfB1 GLN 6 HG2 -0.01 0.12 0.16 -0.04 2.40 2.63 2pnfB1 GLN 6 HG3 -0.01 -0.01 0.11 -0.04 2.39 2.44 2pnfB1 GLN 6 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.92 2pnfB1 GLN 6 HE22 0.00 0.07 0.04 -0.04 7.69 7.76 2pnfB1 GLY 7 H -0.03 0.18 0.27 -0.55 8.43 8.31 2pnfB1 GLY 7 HA2 -0.03 -0.05 0.38 -0.51 4.01 3.80 2pnfB1 GLY 7 HA3 -0.06 0.13 0.61 -0.51 4.01 4.18 2pnfB1 LYS 8 H -0.05 0.59 -0.15 -0.55 8.42 8.26 2pnfB1 LYS 8 HA -0.05 0.13 0.73 -0.75 4.32 4.37 2pnfB1 LYS 8 HB2 -0.02 0.07 0.04 -0.04 1.87 1.92 2pnfB1 LYS 8 HB3 0.01 -0.09 -0.00 -0.04 1.79 1.67 2pnfB1 LYS 8 HG2 -0.19 0.04 -0.22 -0.04 1.46 1.04 2pnfB1 LYS 8 HG3 -0.16 -0.00 -0.04 -0.04 1.46 1.22 2pnfB1 LYS 8 HD2 -0.27 -0.03 -0.06 -0.04 1.69 1.29 2pnfB1 LYS 8 HD3 -0.32 -0.00 -0.06 -0.04 1.68 1.25 2pnfB1 LYS 8 HE2 -0.89 0.03 -0.04 -0.04 2.99 2.05 2pnfB1 LYS 8 HE3 -2.15 0.03 -0.06 -0.04 2.99 0.76 2pnfB1 VAL 9 H 0.04 0.14 0.23 -0.55 8.24 8.11 2pnfB1 VAL 9 HA 0.02 0.23 0.92 -0.75 4.13 4.56 2pnfB1 VAL 9 HB 0.05 -0.01 0.31 -0.04 2.12 2.43 2pnfB1 VAL 9 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.68 2pnfB1 VAL 9 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 2pnfB1 SER 10 H 0.02 0.75 0.23 -0.55 8.46 8.92 2pnfB1 SER 10 HA 0.05 0.28 1.08 -0.75 4.49 5.15 2pnfB1 SER 10 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2pnfB1 SER 10 HB3 0.03 -0.04 -0.15 -0.04 3.93 3.73 2pnfB1 LEU 11 H 0.04 0.75 0.40 -0.55 8.37 9.01 2pnfB1 LEU 11 HA -0.01 0.13 0.92 -0.75 4.35 4.63 2pnfB1 LEU 11 HB2 -0.01 0.03 0.00 -0.04 1.64 1.62 2pnfB1 LEU 11 HB3 0.05 0.04 0.21 -0.04 1.64 1.89 2pnfB1 LEU 11 HG 0.01 -0.10 -0.32 -0.04 1.64 1.18 2pnfB1 LEU 11 HD13 -0.11 0.02 -0.15 -0.04 0.93 0.66 2pnfB1 LEU 11 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 2pnfB1 VAL 12 H -0.01 0.67 0.25 -0.55 8.24 8.59 2pnfB1 VAL 12 HA 0.01 0.21 1.03 -0.75 4.13 4.63 2pnfB1 VAL 12 HB -0.01 -0.03 0.14 -0.04 2.12 2.19 2pnfB1 VAL 12 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 2pnfB1 VAL 12 HG23 0.00 0.01 -0.28 -0.04 0.95 0.64 2pnfB1 THR 13 H 0.01 0.47 0.28 -0.55 8.28 8.49 2pnfB1 THR 13 HA -0.02 0.07 0.59 -0.75 4.39 4.28 2pnfB1 THR 13 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 2pnfB1 THR 13 HG23 0.02 0.06 -0.05 -0.04 1.22 1.20 2pnfB1 GLY 14 H -0.01 0.12 0.15 -0.55 8.43 8.14 2pnfB1 GLY 14 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.86 2pnfB1 GLY 14 HA3 -0.00 0.01 0.41 -0.51 4.01 3.92 2pnfB1 SER 15 H -0.01 0.35 0.14 -0.55 8.46 8.39 2pnfB1 SER 15 HA 0.00 0.07 0.66 -0.75 4.49 4.47 2pnfB1 SER 15 HB2 -0.00 0.03 -0.03 -0.04 3.95 3.91 2pnfB1 SER 15 HB3 -0.00 0.09 -0.25 -0.04 3.93 3.73 2pnfB1 THR 16 H -0.00 0.08 -0.10 -0.55 8.28 7.71 2pnfB1 THR 16 HA 0.00 0.21 0.57 -0.75 4.39 4.41 2pnfB1 THR 16 HB -0.00 0.05 0.02 -0.04 4.32 4.35 2pnfB1 THR 16 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.02 2pnfB1 ARG 17 H 0.00 0.18 -0.17 -0.55 8.46 7.92 2pnfB1 ARG 17 HA 0.01 0.21 0.43 -0.75 4.34 4.24 2pnfB1 ARG 17 HB2 -0.00 -0.13 0.16 -0.04 1.90 1.89 2pnfB1 ARG 17 HB3 -0.00 0.22 -0.07 -0.04 1.80 1.91 2pnfB1 ARG 17 HG2 -0.00 -0.12 -0.19 -0.04 1.67 1.31 2pnfB1 ARG 17 HG3 -0.01 -0.02 -0.20 -0.04 1.67 1.41 2pnfB1 ARG 17 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2pnfB1 ARG 17 HD3 -0.00 0.07 -0.08 -0.04 3.22 3.17 2pnfB1 GLY 18 H 0.00 0.17 0.15 -0.55 8.43 8.21 2pnfB1 GLY 18 HA2 -0.00 0.03 0.39 -0.51 4.01 3.92 2pnfB1 GLY 18 HA3 -0.00 0.05 0.43 -0.51 4.01 3.97 2pnfB1 ILE 19 H 0.00 0.18 0.22 -0.55 8.25 8.11 2pnfB1 ILE 19 HA 0.01 0.03 0.45 -0.75 4.18 3.92 2pnfB1 ILE 19 HB 0.01 0.05 0.16 -0.04 1.89 2.07 2pnfB1 ILE 19 HG12 0.02 -0.00 0.04 -0.04 1.49 1.51 2pnfB1 ILE 19 HG13 0.01 -0.12 0.04 -0.04 1.21 1.09 2pnfB1 ILE 19 HG23 0.02 0.04 -0.11 -0.04 0.93 0.83 2pnfB1 ILE 19 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 2pnfB1 GLY 20 H 0.01 0.14 0.00 -0.55 8.43 8.04 2pnfB1 GLY 20 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 2pnfB1 GLY 20 HA3 0.00 0.32 0.29 -0.51 4.01 4.12 2pnfB1 ARG 21 H 0.01 0.29 -0.51 -0.55 8.46 7.69 2pnfB1 ARG 21 HA 0.01 0.22 0.43 -0.75 4.34 4.25 2pnfB1 ARG 21 HB2 0.01 -0.07 -0.46 -0.04 1.90 1.33 2pnfB1 ARG 21 HB3 0.01 -0.02 -0.24 -0.04 1.80 1.51 2pnfB1 ARG 21 HG2 0.03 -0.02 -0.33 -0.04 1.67 1.31 2pnfB1 ARG 21 HG3 0.02 0.08 -0.04 -0.04 1.67 1.69 2pnfB1 ARG 21 HD2 0.01 0.15 -0.16 -0.04 3.22 3.18 2pnfB1 ARG 21 HD3 0.02 -0.10 -0.09 -0.04 3.22 3.01 2pnfB1 ALA 22 H 0.01 0.40 -0.27 -0.55 8.40 8.00 2pnfB1 ALA 22 HA 0.02 0.05 0.36 -0.75 4.34 4.02 2pnfB1 ALA 22 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 2pnfB1 ILE 23 H 0.01 0.60 -0.21 -0.55 8.25 8.10 2pnfB1 ILE 23 HA 0.00 0.00 0.45 -0.75 4.18 3.88 2pnfB1 ILE 23 HB 0.00 0.10 0.11 -0.04 1.89 2.06 2pnfB1 ILE 23 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.39 2pnfB1 ILE 23 HG13 0.01 0.05 0.00 -0.04 1.21 1.23 2pnfB1 ILE 23 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 2pnfB1 ILE 23 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.66 2pnfB1 ALA 24 H -0.01 0.53 -0.12 -0.55 8.40 8.25 2pnfB1 ALA 24 HA -0.03 0.03 0.31 -0.75 4.34 3.91 2pnfB1 ALA 24 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2pnfB1 GLU 25 H -0.03 0.56 -0.22 -0.55 8.60 8.37 2pnfB1 GLU 25 HA -0.21 0.06 0.41 -0.75 4.29 3.79 2pnfB1 GLU 25 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2pnfB1 GLU 25 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 2pnfB1 GLU 25 HG2 0.14 -0.01 -0.02 -0.04 2.34 2.41 2pnfB1 GLU 25 HG3 0.06 0.16 -0.02 -0.04 2.34 2.50 2pnfB1 LYS 26 H -0.07 0.49 -0.28 -0.55 8.42 8.01 2pnfB1 LYS 26 HA -0.10 0.02 0.36 -0.75 4.32 3.85 2pnfB1 LYS 26 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.81 2pnfB1 LYS 26 HB3 -0.02 0.10 0.13 -0.04 1.79 1.95 2pnfB1 LYS 26 HG2 0.01 -0.05 -0.40 -0.04 1.46 0.98 2pnfB1 LYS 26 HG3 -0.01 0.04 -0.29 -0.04 1.46 1.16 2pnfB1 LYS 26 HD2 0.02 0.01 -0.08 -0.04 1.69 1.59 2pnfB1 LYS 26 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2pnfB1 LYS 26 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2pnfB1 LYS 26 HE3 0.02 -0.05 -0.09 -0.04 2.99 2.84 2pnfB1 LEU 27 H -0.07 0.57 -0.14 -0.55 8.37 8.18 2pnfB1 LEU 27 HA -0.03 0.04 0.33 -0.75 4.35 3.93 2pnfB1 LEU 27 HB2 -0.04 0.08 0.01 -0.04 1.64 1.64 2pnfB1 LEU 27 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.47 2pnfB1 LEU 27 HG -0.01 0.14 -0.04 -0.04 1.64 1.69 2pnfB1 LEU 27 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 2pnfB1 LEU 27 HD23 0.02 -0.00 -0.17 -0.04 0.89 0.70 2pnfB1 ALA 28 H -0.19 0.51 -0.28 -0.55 8.40 7.89 2pnfB1 ALA 28 HA -0.11 0.26 0.41 -0.75 4.34 4.14 2pnfB1 ALA 28 HB3 -0.29 -0.00 0.02 -0.04 1.41 1.09 2pnfB1 SER 29 H -0.41 0.48 -0.29 -0.55 8.46 7.69 2pnfB1 SER 29 HA -0.09 0.07 0.40 -0.75 4.49 4.11 2pnfB1 SER 29 HB2 0.05 -0.07 0.12 -0.04 3.95 4.01 2pnfB1 SER 29 HB3 -0.35 0.02 0.11 -0.04 3.93 3.66 2pnfB1 ALA 30 H -0.09 0.29 -0.57 -0.55 8.40 7.49 2pnfB1 ALA 30 HA -0.00 0.17 0.72 -0.75 4.34 4.47 2pnfB1 ALA 30 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 2pnfB1 GLY 31 H -0.04 0.49 -0.51 -0.55 8.43 7.82 2pnfB1 GLY 31 HA2 -0.01 0.11 0.24 -0.51 4.01 3.85 2pnfB1 GLY 31 HA3 -0.01 -0.03 0.64 -0.51 4.01 4.10 2pnfB1 SER 32 H -0.04 0.44 -0.06 -0.55 8.46 8.25 2pnfB1 SER 32 HA -0.02 0.21 0.44 -0.75 4.49 4.36 2pnfB1 SER 32 HB2 -0.01 -0.04 -0.08 -0.04 3.95 3.78 2pnfB1 SER 32 HB3 -0.03 -0.13 -0.36 -0.04 3.93 3.37 2pnfB1 THR 33 H -0.01 0.59 0.38 -0.55 8.28 8.69 2pnfB1 THR 33 HA -0.03 0.18 0.72 -0.75 4.39 4.51 2pnfB1 THR 33 HB 0.01 0.03 0.29 -0.04 4.32 4.61 2pnfB1 THR 33 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 2pnfB1 VAL 34 H -0.04 0.44 0.34 -0.55 8.24 8.42 2pnfB1 VAL 34 HA -0.00 0.30 1.12 -0.75 4.13 4.79 2pnfB1 VAL 34 HB -0.02 -0.08 -0.00 -0.04 2.12 1.97 2pnfB1 VAL 34 HG13 -0.04 0.10 -0.28 -0.04 0.97 0.70 2pnfB1 VAL 34 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 2pnfB1 ILE 35 H -0.00 0.60 0.36 -0.55 8.25 8.65 2pnfB1 ILE 35 HA 0.03 0.25 0.98 -0.75 4.18 4.68 2pnfB1 ILE 35 HB -0.04 -0.13 0.17 -0.04 1.89 1.85 2pnfB1 ILE 35 HG12 0.07 0.04 -0.14 -0.04 1.49 1.41 2pnfB1 ILE 35 HG13 0.03 -0.00 -0.41 -0.04 1.21 0.79 2pnfB1 ILE 35 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 2pnfB1 ILE 35 HD13 -0.08 -0.01 -0.20 -0.04 0.88 0.55 2pnfB1 ILE 36 H -0.00 0.75 0.37 -0.55 8.25 8.82 2pnfB1 ILE 36 HA -0.02 0.15 0.76 -0.75 4.18 4.32 2pnfB1 ILE 36 HB -0.01 0.01 0.12 -0.04 1.89 1.97 2pnfB1 ILE 36 HG12 -0.01 0.09 -0.11 -0.04 1.49 1.42 2pnfB1 ILE 36 HG13 -0.00 -0.02 -0.19 -0.04 1.21 0.95 2pnfB1 ILE 36 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.64 2pnfB1 ILE 36 HD13 -0.01 0.04 -0.18 -0.04 0.88 0.69 2pnfB1 THR 37 H -0.02 0.20 0.31 -0.55 8.28 8.22 2pnfB1 THR 37 HA -0.04 0.46 1.07 -0.75 4.39 5.12 2pnfB1 THR 37 HB -0.06 0.07 0.06 -0.04 4.32 4.36 2pnfB1 THR 37 HG23 -0.09 0.09 -0.28 -0.04 1.22 0.90 2pnfB1 GLY 38 H -0.03 0.53 0.33 -0.55 8.43 8.73 2pnfB1 GLY 38 HA2 -0.01 0.05 0.57 -0.51 4.01 4.12 2pnfB1 GLY 38 HA3 -0.01 0.04 0.37 -0.51 4.01 3.89 2pnfB1 THR 39 H -0.01 0.18 0.18 -0.55 8.28 8.08 2pnfB1 THR 39 HA -0.01 0.12 0.42 -0.75 4.39 4.16 2pnfB1 THR 39 HB -0.00 0.04 0.11 -0.04 4.32 4.43 2pnfB1 THR 39 HG23 -0.00 -0.00 0.10 -0.04 1.22 1.28 2pnfB1 SER 40 H -0.01 0.04 -0.31 -0.55 8.46 7.63 2pnfB1 SER 40 HA -0.01 0.28 0.93 -0.75 4.49 4.93 2pnfB1 SER 40 HB2 -0.00 0.14 0.01 -0.04 3.95 4.06 2pnfB1 SER 40 HB3 -0.01 -0.02 0.13 -0.04 3.93 4.00 2pnfB1 GLY 41 H -0.01 0.31 0.08 -0.55 8.43 8.26 2pnfB1 GLY 41 HA2 -0.01 0.09 0.12 -0.51 4.01 3.70 2pnfB1 GLY 41 HA3 -0.01 0.15 0.27 -0.51 4.01 3.91 2pnfB1 GLU 42 H -0.01 0.08 -0.21 -0.55 8.60 7.91 2pnfB1 GLU 42 HA -0.00 0.18 0.37 -0.75 4.29 4.08 2pnfB1 GLU 42 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 2pnfB1 GLU 42 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 2pnfB1 GLU 42 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.25 2pnfB1 GLU 42 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 2pnfB1 ARG 43 H -0.00 0.02 -0.33 -0.55 8.46 7.59 2pnfB1 ARG 43 HA -0.00 0.13 0.42 -0.75 4.34 4.14 2pnfB1 ARG 43 HB2 -0.00 -0.00 0.07 -0.04 1.90 1.92 2pnfB1 ARG 43 HB3 -0.01 0.04 0.09 -0.04 1.80 1.89 2pnfB1 ARG 43 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2pnfB1 ARG 43 HG3 -0.00 -0.01 -0.18 -0.04 1.67 1.44 2pnfB1 ARG 43 HD2 -0.00 -0.02 0.13 -0.04 3.22 3.28 2pnfB1 ARG 43 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2pnfB1 ALA 44 H -0.01 0.45 -0.23 -0.55 8.40 8.07 2pnfB1 ALA 44 HA -0.01 0.02 0.29 -0.75 4.34 3.89 2pnfB1 ALA 44 HB3 -0.01 0.02 -0.17 -0.04 1.41 1.20 2pnfB1 LYS 45 H -0.00 0.56 -0.24 -0.55 8.42 8.18 2pnfB1 LYS 45 HA 0.00 0.01 0.50 -0.75 4.32 4.08 2pnfB1 LYS 45 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2pnfB1 LYS 45 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 2pnfB1 LYS 45 HG2 0.01 0.02 0.12 -0.04 1.46 1.57 2pnfB1 LYS 45 HG3 -0.00 0.07 -0.02 -0.04 1.46 1.47 2pnfB1 LYS 45 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 2pnfB1 LYS 45 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2pnfB1 LYS 45 HE2 -0.01 -0.14 -0.04 -0.04 2.99 2.76 2pnfB1 LYS 45 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2pnfB1 ALA 46 H -0.00 0.35 -0.31 -0.55 8.40 7.89 2pnfB1 ALA 46 HA -0.00 0.08 0.46 -0.75 4.34 4.13 2pnfB1 ALA 46 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2pnfB1 VAL 47 H 0.00 0.51 -0.10 -0.55 8.24 8.09 2pnfB1 VAL 47 HA 0.01 0.03 0.42 -0.75 4.13 3.83 2pnfB1 VAL 47 HB 0.00 0.02 0.10 -0.04 2.12 2.20 2pnfB1 VAL 47 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 2pnfB1 VAL 47 HG23 0.00 0.03 0.12 -0.04 0.95 1.06 2pnfB1 ALA 48 H -0.00 0.52 -0.28 -0.55 8.40 8.10 2pnfB1 ALA 48 HA -0.00 0.02 0.28 -0.75 4.34 3.88 2pnfB1 ALA 48 HB3 -0.01 0.03 -0.23 -0.04 1.41 1.15 2pnfB1 GLU 49 H -0.00 0.42 -0.38 -0.55 8.60 8.09 2pnfB1 GLU 49 HA -0.01 0.06 0.43 -0.75 4.29 4.02 2pnfB1 GLU 49 HB2 -0.01 0.03 0.13 -0.04 2.09 2.21 2pnfB1 GLU 49 HB3 -0.00 0.10 0.18 -0.04 1.99 2.23 2pnfB1 GLU 49 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.14 2pnfB1 GLU 49 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.34 2pnfB1 GLU 50 H 0.00 0.47 -0.09 -0.55 8.60 8.44 2pnfB1 GLU 50 HA -0.01 0.03 0.40 -0.75 4.29 3.96 2pnfB1 GLU 50 HB2 0.01 0.06 0.12 -0.04 2.09 2.25 2pnfB1 GLU 50 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2pnfB1 GLU 50 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2pnfB1 GLU 50 HG3 0.00 0.28 0.09 -0.04 2.34 2.67 2pnfB1 ILE 51 H 0.03 0.57 -0.15 -0.55 8.25 8.16 2pnfB1 ILE 51 HA 0.16 -0.00 0.47 -0.75 4.18 4.06 2pnfB1 ILE 51 HB 0.04 0.12 0.08 -0.04 1.89 2.10 2pnfB1 ILE 51 HG12 0.14 -0.05 -0.03 -0.04 1.49 1.51 2pnfB1 ILE 51 HG13 0.06 0.05 0.02 -0.04 1.21 1.29 2pnfB1 ILE 51 HG23 0.12 -0.00 -0.18 -0.04 0.93 0.82 2pnfB1 ILE 51 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 2pnfB1 ALA 52 H 0.02 0.59 -0.16 -0.55 8.40 8.30 2pnfB1 ALA 52 HA 0.04 0.01 0.46 -0.75 4.34 4.09 2pnfB1 ALA 52 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 2pnfB1 ASN 53 H -0.00 0.48 -0.18 -0.55 8.53 8.28 2pnfB1 ASN 53 HA -0.02 0.06 0.46 -0.75 4.76 4.51 2pnfB1 ASN 53 HB2 -0.02 0.05 0.16 -0.04 2.88 3.02 2pnfB1 ASN 53 HB3 -0.03 -0.05 0.00 -0.04 2.79 2.67 2pnfB1 ASN 53 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 2pnfB1 ASN 53 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 2pnfB1 LYS 54 H -0.05 0.43 -0.14 -0.55 8.42 8.11 2pnfB1 LYS 54 HA -0.18 0.04 0.52 -0.75 4.32 3.95 2pnfB1 LYS 54 HB2 -0.16 -0.04 0.12 -0.04 1.87 1.74 2pnfB1 LYS 54 HB3 -0.27 0.04 0.18 -0.04 1.79 1.70 2pnfB1 LYS 54 HG2 -1.19 0.05 -0.20 -0.04 1.46 0.08 2pnfB1 LYS 54 HG3 -0.35 -0.04 0.04 -0.04 1.46 1.07 2pnfB1 LYS 54 HD2 -0.14 -0.05 -0.02 -0.04 1.69 1.44 2pnfB1 LYS 54 HD3 -0.20 -0.01 -0.04 -0.04 1.68 1.39 2pnfB1 LYS 54 HE2 -0.23 0.03 -0.05 -0.04 2.99 2.70 2pnfB1 LYS 54 HE3 -0.18 0.00 -0.02 -0.04 2.99 2.75 2pnfB1 TYR 55 H 0.03 0.46 -0.07 -0.55 8.29 8.16 2pnfB1 TYR 55 HA -0.01 0.19 0.88 -0.75 4.56 4.87 2pnfB1 TYR 55 HB2 -0.01 0.00 -0.06 -0.04 3.06 2.95 2pnfB1 TYR 55 HB3 -0.01 0.09 -0.08 -0.04 2.98 2.94 2pnfB1 TYR 55 HD2 -0.00 0.11 0.01 -0.04 7.15 7.23 2pnfB1 TYR 55 HE2 0.00 -0.07 -0.02 -0.04 6.85 6.72 2pnfB1 GLY 56 H 0.04 0.36 -0.09 -0.55 8.43 8.20 2pnfB1 GLY 56 HA2 0.01 0.07 0.35 -0.51 4.01 3.93 2pnfB1 GLY 56 HA3 0.02 0.01 0.41 -0.51 4.01 3.95 2pnfB1 VAL 57 H 0.07 0.03 -0.09 -0.55 8.24 7.69 2pnfB1 VAL 57 HA 0.00 0.21 0.90 -0.75 4.13 4.49 2pnfB1 VAL 57 HB -0.02 0.05 -0.01 -0.04 2.12 2.10 2pnfB1 VAL 57 HG13 0.02 0.03 -0.17 -0.04 0.97 0.81 2pnfB1 VAL 57 HG23 0.01 -0.04 -0.24 -0.04 0.95 0.64 2pnfB1 LYS 58 H -0.03 0.16 0.16 -0.55 8.42 8.15 2pnfB1 LYS 58 HA -0.11 0.05 0.53 -0.75 4.32 4.04 2pnfB1 LYS 58 HB2 -0.03 0.03 0.15 -0.04 1.87 1.98 2pnfB1 LYS 58 HB3 -0.04 -0.03 0.24 -0.04 1.79 1.92 2pnfB1 LYS 58 HG2 -0.14 -0.02 -0.15 -0.04 1.46 1.11 2pnfB1 LYS 58 HG3 -0.11 0.01 0.03 -0.04 1.46 1.36 2pnfB1 LYS 58 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 2pnfB1 LYS 58 HD3 0.04 -0.02 0.04 -0.04 1.68 1.69 2pnfB1 LYS 58 HE2 0.12 -0.01 0.02 -0.04 2.99 3.08 2pnfB1 LYS 58 HE3 0.07 -0.02 0.04 -0.04 2.99 3.05 2pnfB1 ALA 59 H -0.24 0.25 0.27 -0.55 8.40 8.14 2pnfB1 ALA 59 HA -0.18 0.31 0.91 -0.75 4.34 4.62 2pnfB1 ALA 59 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.26 2pnfB1 HIS 60 H -0.05 0.58 0.40 -0.55 8.41 8.79 2pnfB1 HIS 60 HA -0.02 0.15 0.91 -0.75 4.63 4.91 2pnfB1 HIS 60 HB2 -0.05 -0.05 0.03 -0.04 3.26 3.15 2pnfB1 HIS 60 HB3 -0.05 0.01 -0.03 -0.04 3.20 3.09 2pnfB1 HIS 60 HD2 -0.04 -0.00 -0.20 -0.04 6.97 6.69 2pnfB1 HIS 60 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 2pnfB1 GLY 61 H 0.06 0.23 0.17 -0.55 8.43 8.35 2pnfB1 GLY 61 HA2 0.00 0.27 0.99 -0.51 4.01 4.76 2pnfB1 GLY 61 HA3 0.00 -0.04 -0.21 -0.51 4.01 3.25 2pnfB1 VAL 62 H -0.04 0.64 0.33 -0.55 8.24 8.63 2pnfB1 VAL 62 HA -0.04 0.18 0.90 -0.75 4.13 4.42 2pnfB1 VAL 62 HB -0.09 0.03 0.07 -0.04 2.12 2.08 2pnfB1 VAL 62 HG13 -0.09 0.03 -0.27 -0.04 0.97 0.59 2pnfB1 VAL 62 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.58 2pnfB1 GLU 63 H -0.03 0.19 0.16 -0.55 8.60 8.37 2pnfB1 GLU 63 HA -0.02 0.11 0.51 -0.75 4.29 4.14 2pnfB1 GLU 63 HB2 -0.02 -0.19 0.13 -0.04 2.09 1.97 2pnfB1 GLU 63 HB3 -0.02 0.08 0.14 -0.04 1.99 2.15 2pnfB1 GLU 63 HG2 -0.01 -0.04 -0.21 -0.04 2.34 2.04 2pnfB1 GLU 63 HG3 -0.01 0.08 -0.17 -0.04 2.34 2.21 2pnfB1 MET 64 H -0.02 0.57 0.13 -0.55 8.47 8.60 2pnfB1 MET 64 HA -0.02 0.16 0.51 -0.75 4.52 4.41 2pnfB1 MET 64 HB2 -0.07 0.11 -0.34 -0.04 2.15 1.80 2pnfB1 MET 64 HB3 -0.03 -0.15 -0.00 -0.04 2.03 1.81 2pnfB1 MET 64 HG2 0.01 -0.07 -0.31 -0.04 2.63 2.22 2pnfB1 MET 64 HG3 -0.02 0.11 -0.09 -0.04 2.56 2.52 2pnfB1 MET 64 HE3 -0.40 0.04 -0.13 -0.04 2.10 1.57 2pnfB1 ASN 65 H 0.00 0.21 -0.00 -0.55 8.53 8.19 2pnfB1 ASN 65 HA 0.00 0.15 0.94 -0.75 4.76 5.09 2pnfB1 ASN 65 HB2 0.00 0.09 0.07 -0.04 2.88 3.00 2pnfB1 ASN 65 HB3 0.01 -0.02 0.21 -0.04 2.79 2.94 2pnfB1 ASN 65 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 2pnfB1 ASN 65 HD22 0.00 0.07 0.06 -0.04 7.74 7.82 2pnfB1 LEU 66 H 0.00 0.20 0.04 -0.55 8.37 8.06 2pnfB1 LEU 66 HA 0.03 0.15 0.21 -0.75 4.35 3.98 2pnfB1 LEU 66 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 2pnfB1 LEU 66 HB3 0.00 0.10 0.03 -0.04 1.64 1.73 2pnfB1 LEU 66 HG 0.03 0.08 -0.04 -0.04 1.64 1.67 2pnfB1 LEU 66 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2pnfB1 LEU 66 HD23 -0.00 0.04 -0.17 -0.04 0.89 0.71 2pnfB1 LEU 67 H 0.01 -0.03 -0.46 -0.55 8.37 7.33 2pnfB1 LEU 67 HA 0.01 0.14 0.36 -0.75 4.35 4.10 2pnfB1 LEU 67 HB2 0.00 -0.07 0.03 -0.04 1.64 1.56 2pnfB1 LEU 67 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 2pnfB1 LEU 67 HG 0.01 0.03 0.01 -0.04 1.64 1.64 2pnfB1 LEU 67 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 2pnfB1 LEU 67 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2pnfB1 SER 68 H 0.02 0.38 -0.28 -0.55 8.46 8.03 2pnfB1 SER 68 HA 0.02 0.24 1.04 -0.75 4.49 5.03 2pnfB1 SER 68 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 2pnfB1 SER 68 HB3 0.02 0.02 0.19 -0.04 3.93 4.11 2pnfB1 GLU 69 H 0.03 0.27 0.15 -0.55 8.60 8.50 2pnfB1 GLU 69 HA 0.04 0.12 0.35 -0.75 4.29 4.05 2pnfB1 GLU 69 HB2 0.04 0.09 0.09 -0.04 2.09 2.27 2pnfB1 GLU 69 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 2pnfB1 GLU 69 HG2 0.03 -0.02 -0.27 -0.04 2.34 2.04 2pnfB1 GLU 69 HG3 0.04 0.02 0.05 -0.04 2.34 2.40 2pnfB1 GLU 70 H 0.03 0.06 -0.20 -0.55 8.60 7.94 2pnfB1 GLU 70 HA 0.03 0.15 0.43 -0.75 4.29 4.15 2pnfB1 GLU 70 HB2 0.02 -0.08 0.06 -0.04 2.09 2.05 2pnfB1 GLU 70 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 2pnfB1 GLU 70 HG2 0.02 0.06 0.01 -0.04 2.34 2.38 2pnfB1 GLU 70 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 2pnfB1 SER 71 H 0.03 0.04 -0.20 -0.55 8.46 7.77 2pnfB1 SER 71 HA 0.02 0.07 0.38 -0.75 4.49 4.21 2pnfB1 SER 71 HB2 0.01 -0.01 0.15 -0.04 3.95 4.05 2pnfB1 SER 71 HB3 0.02 0.32 0.25 -0.04 3.93 4.49 2pnfB1 ILE 72 H 0.05 0.53 -0.14 -0.55 8.25 8.14 2pnfB1 ILE 72 HA 0.09 -0.03 0.32 -0.75 4.18 3.81 2pnfB1 ILE 72 HB 0.08 0.10 0.10 -0.04 1.89 2.13 2pnfB1 ILE 72 HG12 0.09 -0.09 -0.13 -0.04 1.49 1.31 2pnfB1 ILE 72 HG13 0.05 0.15 -0.05 -0.04 1.21 1.33 2pnfB1 ILE 72 HG23 0.23 0.00 -0.24 -0.04 0.93 0.88 2pnfB1 ILE 72 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.80 2pnfB1 ASN 73 H 0.08 0.58 -0.09 -0.55 8.53 8.56 2pnfB1 ASN 73 HA 0.17 0.05 0.43 -0.75 4.76 4.66 2pnfB1 ASN 73 HB2 0.05 0.05 0.14 -0.04 2.88 3.08 2pnfB1 ASN 73 HB3 0.06 -0.01 -0.01 -0.04 2.79 2.80 2pnfB1 ASN 73 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 2pnfB1 ASN 73 HD22 0.03 -0.04 -0.02 -0.04 7.74 7.67 2pnfB1 LYS 74 H 0.05 0.55 -0.16 -0.55 8.42 8.31 2pnfB1 LYS 74 HA 0.04 0.05 0.50 -0.75 4.32 4.16 2pnfB1 LYS 74 HB2 0.02 0.08 0.19 -0.04 1.87 2.13 2pnfB1 LYS 74 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 2pnfB1 LYS 74 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 2pnfB1 LYS 74 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 2pnfB1 LYS 74 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.56 2pnfB1 LYS 74 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 2pnfB1 LYS 74 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2pnfB1 LYS 74 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 2pnfB1 ALA 75 H 0.02 0.57 -0.10 -0.55 8.40 8.34 2pnfB1 ALA 75 HA -0.08 -0.02 0.50 -0.75 4.34 3.99 2pnfB1 ALA 75 HB3 -0.14 0.05 0.11 -0.04 1.41 1.39 2pnfB1 PHE 76 H 0.15 0.57 -0.07 -0.55 8.34 8.43 2pnfB1 PHE 76 HA -0.07 -0.00 0.41 -0.75 4.62 4.20 2pnfB1 PHE 76 HB2 0.06 0.07 0.13 -0.04 3.15 3.37 2pnfB1 PHE 76 HB3 0.19 0.04 0.01 -0.04 3.06 3.26 2pnfB1 PHE 76 HD2 -0.01 0.07 -0.04 -0.04 7.28 7.26 2pnfB1 PHE 76 HE2 -0.03 -0.05 -0.12 -0.04 7.38 7.14 2pnfB1 PHE 76 HZ -0.01 0.01 -0.07 -0.04 7.32 7.20 2pnfB1 GLU 77 H 0.12 0.41 -0.30 -0.55 8.60 8.29 2pnfB1 GLU 77 HA 0.16 0.05 0.42 -0.75 4.29 4.17 2pnfB1 GLU 77 HB2 0.08 0.05 0.13 -0.04 2.09 2.31 2pnfB1 GLU 77 HB3 0.05 0.07 0.17 -0.04 1.99 2.24 2pnfB1 GLU 77 HG2 0.04 0.01 -0.13 -0.04 2.34 2.22 2pnfB1 GLU 77 HG3 0.06 -0.00 0.02 -0.04 2.34 2.38 2pnfB1 GLU 78 H -0.01 0.40 -0.22 -0.55 8.60 8.24 2pnfB1 GLU 78 HA -0.02 0.04 0.41 -0.75 4.29 3.95 2pnfB1 GLU 78 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 2pnfB1 GLU 78 HB3 -0.08 0.10 0.19 -0.04 1.99 2.16 2pnfB1 GLU 78 HG2 -0.10 0.02 -0.21 -0.04 2.34 2.01 2pnfB1 GLU 78 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 2pnfB1 ILE 79 H -0.16 0.60 -0.06 -0.55 8.25 8.08 2pnfB1 ILE 79 HA -0.23 -0.01 0.33 -0.75 4.18 3.51 2pnfB1 ILE 79 HB -0.41 0.06 0.12 -0.04 1.89 1.61 2pnfB1 ILE 79 HG12 -0.27 -0.05 -0.09 -0.04 1.49 1.04 2pnfB1 ILE 79 HG13 -0.29 0.06 -0.03 -0.04 1.21 0.91 2pnfB1 ILE 79 HG23 -0.49 0.00 -0.25 -0.04 0.93 0.14 2pnfB1 ILE 79 HD13 -0.71 -0.04 -0.21 -0.04 0.88 -0.12 2pnfB1 TYR 80 H -0.00 0.63 -0.16 -0.55 8.29 8.21 2pnfB1 TYR 80 HA 0.01 0.17 0.46 -0.75 4.56 4.45 2pnfB1 TYR 80 HB2 0.04 0.07 0.12 -0.04 3.06 3.25 2pnfB1 TYR 80 HB3 0.03 -0.01 0.13 -0.04 2.98 3.08 2pnfB1 TYR 80 HD2 0.10 0.15 -0.04 -0.04 7.15 7.32 2pnfB1 TYR 80 HE2 0.13 -0.06 0.06 -0.04 6.85 6.94 2pnfB1 ASN 81 H -0.00 0.35 -0.66 -0.55 8.53 7.67 2pnfB1 ASN 81 HA 0.03 0.10 0.70 -0.75 4.76 4.83 2pnfB1 ASN 81 HB2 -0.01 0.14 0.15 -0.04 2.88 3.12 2pnfB1 ASN 81 HB3 -0.01 -0.10 0.10 -0.04 2.79 2.74 2pnfB1 ASN 81 HD21 0.02 -0.10 -0.03 -0.04 7.03 6.88 2pnfB1 ASN 81 HD22 0.01 -0.06 -0.06 -0.04 7.74 7.60 2pnfB1 LEU 82 H -0.10 0.39 -0.19 -0.55 8.37 7.93 2pnfB1 LEU 82 HA -0.12 0.15 0.94 -0.75 4.35 4.57 2pnfB1 LEU 82 HB2 -0.37 0.08 0.09 -0.04 1.64 1.40 2pnfB1 LEU 82 HB3 -0.81 -0.09 -0.01 -0.04 1.64 0.69 2pnfB1 LEU 82 HG -0.17 0.11 -0.17 -0.04 1.64 1.37 2pnfB1 LEU 82 HD13 -0.33 -0.05 -0.12 -0.04 0.93 0.39 2pnfB1 LEU 82 HD23 -0.14 0.00 -0.01 -0.04 0.89 0.70 2pnfB1 VAL 83 H -0.07 0.42 0.12 -0.55 8.24 8.17 2pnfB1 VAL 83 HA 0.01 0.09 0.79 -0.75 4.13 4.27 2pnfB1 VAL 83 HB -0.11 -0.03 -0.23 -0.04 2.12 1.71 2pnfB1 VAL 83 HG13 -0.07 -0.05 -0.25 -0.04 0.97 0.55 2pnfB1 VAL 83 HG23 0.05 0.00 -0.03 -0.04 0.95 0.93 2pnfB1 ASP 84 H 0.04 0.15 0.13 -0.55 8.40 8.17 2pnfB1 ASP 84 HA 0.08 0.10 0.48 -0.75 4.63 4.54 2pnfB1 ASP 84 HB2 0.04 -0.00 0.11 -0.04 2.71 2.82 2pnfB1 ASP 84 HB3 0.05 0.01 0.14 -0.04 2.70 2.85 2pnfB1 GLY 85 H 0.08 0.19 -0.11 -0.55 8.43 8.04 2pnfB1 GLY 85 HA2 0.39 0.06 0.25 -0.51 4.01 4.21 2pnfB1 GLY 85 HA3 0.21 0.08 0.37 -0.51 4.01 4.16 2pnfB1 ILE 86 H 0.20 0.15 0.13 -0.55 8.25 8.18 2pnfB1 ILE 86 HA 0.08 0.14 0.86 -0.75 4.18 4.50 2pnfB1 ILE 86 HB 0.15 0.12 0.16 -0.04 1.89 2.27 2pnfB1 ILE 86 HG12 0.01 0.01 -0.19 -0.04 1.49 1.27 2pnfB1 ILE 86 HG13 -0.03 -0.10 -0.33 -0.04 1.21 0.72 2pnfB1 ILE 86 HG23 0.09 -0.00 -0.22 -0.04 0.93 0.76 2pnfB1 ILE 86 HD13 0.11 -0.00 -0.07 -0.04 0.88 0.87 2pnfB1 ASP 87 H 0.11 0.46 0.40 -0.55 8.40 8.82 2pnfB1 ASP 87 HA 0.23 0.20 0.84 -0.75 4.63 5.14 2pnfB1 ASP 87 HB2 0.18 -0.03 0.13 -0.04 2.71 2.96 2pnfB1 ASP 87 HB3 0.38 0.08 0.05 -0.04 2.70 3.17 2pnfB1 ILE 88 H 0.12 0.39 0.37 -0.55 8.25 8.59 2pnfB1 ILE 88 HA 0.08 0.34 1.06 -0.75 4.18 4.90 2pnfB1 ILE 88 HB 0.11 -0.07 0.06 -0.04 1.89 1.95 2pnfB1 ILE 88 HG12 0.18 0.08 -0.00 -0.04 1.49 1.70 2pnfB1 ILE 88 HG13 0.40 -0.01 -0.43 -0.04 1.21 1.13 2pnfB1 ILE 88 HG23 0.05 -0.02 -0.26 -0.04 0.93 0.67 2pnfB1 ILE 88 HD13 0.19 0.01 -0.12 -0.04 0.88 0.92 2pnfB1 LEU 89 H 0.03 0.74 0.39 -0.55 8.37 8.98 2pnfB1 LEU 89 HA 0.05 0.16 1.10 -0.75 4.35 4.91 2pnfB1 LEU 89 HB2 0.07 0.04 -0.05 -0.04 1.64 1.66 2pnfB1 LEU 89 HB3 0.04 0.04 0.14 -0.04 1.64 1.83 2pnfB1 LEU 89 HG 0.06 -0.10 -0.39 -0.04 1.64 1.16 2pnfB1 LEU 89 HD13 0.08 0.01 -0.09 -0.04 0.93 0.89 2pnfB1 LEU 89 HD23 0.08 0.01 -0.16 -0.04 0.89 0.78 2pnfB1 VAL 90 H 0.03 0.78 0.36 -0.55 8.24 8.86 2pnfB1 VAL 90 HA 0.02 0.29 1.10 -0.75 4.13 4.79 2pnfB1 VAL 90 HB 0.01 -0.10 0.21 -0.04 2.12 2.21 2pnfB1 VAL 90 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 2pnfB1 VAL 90 HG23 0.02 0.02 -0.18 -0.04 0.95 0.76 2pnfB1 ASN 91 H 0.03 0.72 0.21 -0.55 8.53 8.94 2pnfB1 ASN 91 HA 0.02 -0.04 0.72 -0.75 4.76 4.70 2pnfB1 ASN 91 HB2 0.02 0.03 0.24 -0.04 2.88 3.13 2pnfB1 ASN 91 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 2pnfB1 ASN 91 HD21 0.12 0.04 -0.09 -0.04 7.03 7.05 2pnfB1 ASN 91 HD22 0.12 0.02 -0.11 -0.04 7.74 7.73 2pnfB1 ASN 92 H 0.01 0.15 0.22 -0.55 8.53 8.36 2pnfB1 ASN 92 HA 0.01 0.20 0.88 -0.75 4.76 5.09 2pnfB1 ASN 92 HB2 0.01 -0.02 -0.08 -0.04 2.88 2.75 2pnfB1 ASN 92 HB3 0.01 0.30 0.11 -0.04 2.79 3.17 2pnfB1 ASN 92 HD21 0.01 -0.24 0.07 -0.04 7.03 6.82 2pnfB1 ASN 92 HD22 0.00 0.30 -0.02 -0.04 7.74 7.99 2pnfB1 ALA 93 H 0.00 -0.06 -0.01 -0.55 8.40 7.78 2pnfB1 ALA 93 HA 0.00 0.01 0.34 -0.75 4.34 3.94 2pnfB1 ALA 93 HB3 -0.00 -0.05 -0.07 -0.04 1.41 1.26 2pnfB1 GLY 94 H 0.01 0.21 0.26 -0.55 8.43 8.36 2pnfB1 GLY 94 HA2 0.00 0.00 0.33 -0.51 4.01 3.84 2pnfB1 GLY 94 HA3 0.04 0.19 0.36 -0.51 4.01 4.09 2pnfB1 ILE 95 H 0.04 0.24 0.20 -0.55 8.25 8.18 2pnfB1 ILE 95 HA 0.01 0.22 0.97 -0.75 4.18 4.63 2pnfB1 ILE 95 HB -0.00 0.10 0.10 -0.04 1.89 2.04 2pnfB1 ILE 95 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.34 2pnfB1 ILE 95 HG13 0.00 -0.01 -0.14 -0.04 1.21 1.03 2pnfB1 ILE 95 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2pnfB1 ILE 95 HD13 -0.01 0.03 -0.25 -0.04 0.88 0.60 2pnfB1 THR 96 H -0.04 0.25 0.23 -0.55 8.28 8.17 2pnfB1 THR 96 HA 0.01 0.16 0.77 -0.75 4.39 4.57 2pnfB1 THR 96 HB -0.17 -0.05 0.06 -0.04 4.32 4.11 2pnfB1 THR 96 HG23 -0.66 0.02 -0.10 -0.04 1.22 0.44 2pnfB1 ARG 97 H -0.00 0.17 -0.09 -0.55 8.46 7.98 2pnfB1 ARG 97 HA -0.01 0.14 0.57 -0.75 4.34 4.30 2pnfB1 ARG 97 HB2 0.02 0.07 0.19 -0.04 1.90 2.14 2pnfB1 ARG 97 HB3 0.02 -0.02 0.16 -0.04 1.80 1.92 2pnfB1 ARG 97 HG2 -0.00 -0.06 -0.40 -0.04 1.67 1.16 2pnfB1 ARG 97 HG3 0.01 -0.00 -0.00 -0.04 1.67 1.63 2pnfB1 ARG 97 HD2 0.00 -0.03 0.05 -0.04 3.22 3.21 2pnfB1 ARG 97 HD3 -0.01 0.13 0.24 -0.04 3.22 3.55 2pnfB1 ASP 98 H -0.02 0.14 0.01 -0.55 8.40 7.97 2pnfB1 ASP 98 HA 0.03 0.10 0.58 -0.75 4.63 4.58 2pnfB1 ASP 98 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.76 2pnfB1 ASP 98 HB3 0.01 0.08 0.02 -0.04 2.70 2.76 2pnfB1 LYS 99 H 0.06 0.50 0.37 -0.55 8.42 8.80 2pnfB1 LYS 99 HA 0.03 0.10 0.62 -0.75 4.32 4.32 2pnfB1 LYS 99 HB2 0.06 -0.08 -0.09 -0.04 1.87 1.71 2pnfB1 LYS 99 HB3 0.03 0.10 -0.21 -0.04 1.79 1.66 2pnfB1 LYS 99 HG2 0.03 0.09 -0.57 -0.04 1.46 0.96 2pnfB1 LYS 99 HG3 0.02 -0.13 -0.07 -0.04 1.46 1.25 2pnfB1 LYS 99 HD2 0.01 0.07 0.04 -0.04 1.69 1.77 2pnfB1 LYS 99 HD3 0.02 0.04 0.18 -0.04 1.68 1.87 2pnfB1 LYS 99 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2pnfB1 LYS 99 HE3 0.01 -0.06 0.04 -0.04 2.99 2.93 2pnfB1 LEU 100 H 0.04 0.19 0.13 -0.55 8.37 8.19 2pnfB1 LEU 100 HA 0.10 -0.03 0.62 -0.75 4.35 4.28 2pnfB1 LEU 100 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 2pnfB1 LEU 100 HB3 0.08 -0.03 0.09 -0.04 1.64 1.74 2pnfB1 LEU 100 HG 0.04 0.03 0.07 -0.04 1.64 1.74 2pnfB1 LEU 100 HD13 0.04 0.04 0.02 -0.04 0.93 0.98 2pnfB1 LEU 100 HD23 0.06 -0.00 0.05 -0.04 0.89 0.95 2pnfB1 PHE 101 H 0.24 0.12 0.22 -0.55 8.34 8.37 2pnfB1 PHE 101 HA 0.05 0.08 0.32 -0.75 4.62 4.32 2pnfB1 PHE 101 HB2 0.04 -0.04 0.19 -0.04 3.15 3.30 2pnfB1 PHE 101 HB3 0.02 0.01 0.14 -0.04 3.06 3.19 2pnfB1 PHE 101 HD2 0.02 -0.05 -0.05 -0.04 7.28 7.16 2pnfB1 PHE 101 HE2 -0.13 0.03 -0.03 -0.04 7.38 7.20 2pnfB1 PHE 101 HZ -0.17 0.04 -0.02 -0.04 7.32 7.13 2pnfB1 LEU 102 H 0.15 0.05 -0.15 -0.55 8.37 7.87 2pnfB1 LEU 102 HA -0.04 0.14 0.41 -0.75 4.35 4.10 2pnfB1 LEU 102 HB2 0.05 -0.06 0.02 -0.04 1.64 1.61 2pnfB1 LEU 102 HB3 0.02 0.08 0.05 -0.04 1.64 1.75 2pnfB1 LEU 102 HG 0.18 -0.09 0.03 -0.04 1.64 1.72 2pnfB1 LEU 102 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 2pnfB1 LEU 102 HD23 0.06 0.03 0.03 -0.04 0.89 0.97 2pnfB1 ARG 103 H -0.01 0.33 -0.61 -0.55 8.46 7.62 2pnfB1 ARG 103 HA -0.03 0.23 0.85 -0.75 4.34 4.63 2pnfB1 ARG 103 HB2 0.01 -0.06 0.05 -0.04 1.90 1.86 2pnfB1 ARG 103 HB3 -0.00 0.01 0.17 -0.04 1.80 1.93 2pnfB1 ARG 103 HG2 0.02 -0.14 -0.10 -0.04 1.67 1.40 2pnfB1 ARG 103 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2pnfB1 ARG 103 HD2 -0.00 0.12 -0.41 -0.04 3.22 2.88 2pnfB1 ARG 103 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 2pnfB1 MET 104 H -0.14 0.45 -0.20 -0.55 8.47 8.03 2pnfB1 MET 104 HA -0.01 0.02 0.65 -0.75 4.52 4.43 2pnfB1 MET 104 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.00 2pnfB1 MET 104 HB3 -0.23 0.09 0.12 -0.04 2.03 1.97 2pnfB1 MET 104 HG2 0.09 0.12 -0.21 -0.04 2.63 2.58 2pnfB1 MET 104 HG3 0.09 -0.02 -0.05 -0.04 2.56 2.54 2pnfB1 MET 104 HE3 0.19 -0.07 -0.04 -0.04 2.10 2.14 2pnfB1 SER 105 H 0.01 0.08 0.21 -0.55 8.46 8.20 2pnfB1 SER 105 HA -0.04 0.25 0.60 -0.75 4.49 4.55 2pnfB1 SER 105 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 2pnfB1 SER 105 HB3 -0.00 0.18 0.13 -0.04 3.93 4.19 2pnfB1 LEU 106 H -0.01 0.24 0.19 -0.55 8.37 8.24 2pnfB1 LEU 106 HA 0.04 0.13 0.47 -0.75 4.35 4.24 2pnfB1 LEU 106 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 2pnfB1 LEU 106 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 2pnfB1 LEU 106 HG 0.07 -0.06 -0.07 -0.04 1.64 1.55 2pnfB1 LEU 106 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 2pnfB1 LEU 106 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 2pnfB1 LEU 107 H 0.04 0.13 -0.11 -0.55 8.37 7.88 2pnfB1 LEU 107 HA 0.06 0.10 0.53 -0.75 4.35 4.29 2pnfB1 LEU 107 HB2 0.03 0.06 0.08 -0.04 1.64 1.77 2pnfB1 LEU 107 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 2pnfB1 LEU 107 HG 0.02 -0.02 -0.14 -0.04 1.64 1.46 2pnfB1 LEU 107 HD13 0.02 0.00 0.02 -0.04 0.93 0.94 2pnfB1 LEU 107 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2pnfB1 ASP 108 H 0.06 0.06 -0.28 -0.55 8.40 7.69 2pnfB1 ASP 108 HA 0.04 0.04 0.37 -0.75 4.63 4.33 2pnfB1 ASP 108 HB2 0.08 0.14 0.11 -0.04 2.71 3.01 2pnfB1 ASP 108 HB3 0.08 0.10 -0.00 -0.04 2.70 2.83 2pnfB1 TRP 109 H 0.25 0.41 -0.34 -0.55 7.97 7.73 2pnfB1 TRP 109 HA 0.02 0.02 0.62 -0.75 4.62 4.53 2pnfB1 TRP 109 HB2 -0.01 0.00 0.03 -0.04 3.23 3.21 2pnfB1 TRP 109 HB3 -0.02 0.09 0.18 -0.04 3.23 3.45 2pnfB1 TRP 109 HD1 -0.00 0.02 -0.15 -0.04 7.22 7.05 2pnfB1 TRP 109 HE1 0.01 0.03 -0.06 -0.04 10.20 10.14 2pnfB1 TRP 109 HE3 0.07 -0.07 -0.04 -0.04 7.59 7.51 2pnfB1 TRP 109 HZ2 0.02 0.05 -0.03 -0.04 7.44 7.44 2pnfB1 TRP 109 HZ3 0.13 -0.05 -0.29 -0.04 7.13 6.88 2pnfB1 TRP 109 HH2 0.04 0.05 -0.02 -0.04 7.19 7.22 2pnfB1 GLU 110 H 0.24 0.82 0.16 -0.55 8.60 9.27 2pnfB1 GLU 110 HA 0.03 0.03 0.29 -0.75 4.29 3.89 2pnfB1 GLU 110 HB2 0.09 -0.01 0.12 -0.04 2.09 2.25 2pnfB1 GLU 110 HB3 0.07 -0.02 0.03 -0.04 1.99 2.04 2pnfB1 GLU 110 HG2 0.28 -0.01 0.04 -0.04 2.34 2.61 2pnfB1 GLU 110 HG3 0.24 0.16 0.12 -0.04 2.34 2.82 2pnfB1 GLU 111 H 0.02 0.62 -0.16 -0.55 8.60 8.54 2pnfB1 GLU 111 HA -0.01 0.04 0.45 -0.75 4.29 4.01 2pnfB1 GLU 111 HB2 0.01 0.11 0.11 -0.04 2.09 2.29 2pnfB1 GLU 111 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 2pnfB1 GLU 111 HG2 -0.01 -0.07 -0.07 -0.04 2.34 2.14 2pnfB1 GLU 111 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2pnfB1 VAL 112 H -0.08 0.35 -0.29 -0.55 8.24 7.67 2pnfB1 VAL 112 HA -0.06 -0.02 0.39 -0.75 4.13 3.69 2pnfB1 VAL 112 HB -0.21 0.19 0.12 -0.04 2.12 2.18 2pnfB1 VAL 112 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.60 2pnfB1 VAL 112 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 2pnfB1 LEU 113 H -0.33 0.50 -0.12 -0.55 8.37 7.88 2pnfB1 LEU 113 HA -0.26 0.05 0.53 -0.75 4.35 3.91 2pnfB1 LEU 113 HB2 -0.31 0.08 0.12 -0.04 1.64 1.49 2pnfB1 LEU 113 HB3 -0.17 -0.01 -0.04 -0.04 1.64 1.38 2pnfB1 LEU 113 HG -0.36 -0.01 0.01 -0.04 1.64 1.24 2pnfB1 LEU 113 HD13 -1.37 0.01 -0.02 -0.04 0.93 -0.48 2pnfB1 LEU 113 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 2pnfB1 LYS 114 H -0.09 0.60 -0.16 -0.55 8.42 8.21 2pnfB1 LYS 114 HA -0.04 -0.00 0.38 -0.75 4.32 3.90 2pnfB1 LYS 114 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 2pnfB1 LYS 114 HB3 -0.02 0.00 0.15 -0.04 1.79 1.88 2pnfB1 LYS 114 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2pnfB1 LYS 114 HG3 0.00 -0.06 0.10 -0.04 1.46 1.46 2pnfB1 LYS 114 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2pnfB1 LYS 114 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2pnfB1 LYS 114 HE2 0.02 -0.04 0.05 -0.04 2.99 2.97 2pnfB1 LYS 114 HE3 0.02 0.27 0.13 -0.04 2.99 3.36 2pnfB1 VAL 115 H -0.06 0.53 -0.19 -0.55 8.24 7.98 2pnfB1 VAL 115 HA -0.02 0.09 0.39 -0.75 4.13 3.84 2pnfB1 VAL 115 HB -0.03 0.06 0.13 -0.04 2.12 2.23 2pnfB1 VAL 115 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.62 2pnfB1 VAL 115 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2pnfB1 ASN 116 H -0.09 0.54 0.02 -0.55 8.53 8.45 2pnfB1 ASN 116 HA -0.08 0.13 0.31 -0.75 4.76 4.37 2pnfB1 ASN 116 HB2 -0.15 0.08 0.16 -0.04 2.88 2.92 2pnfB1 ASN 116 HB3 -0.16 0.04 0.06 -0.04 2.79 2.69 2pnfB1 ASN 116 HD21 0.14 0.37 0.22 -0.04 7.03 7.73 2pnfB1 ASN 116 HD22 -0.14 -0.03 0.08 -0.04 7.74 7.61 2pnfB1 LEU 117 H -0.13 0.42 -0.09 -0.55 8.37 8.03 2pnfB1 LEU 117 HA -0.23 0.23 0.92 -0.75 4.35 4.51 2pnfB1 LEU 117 HB2 -0.13 0.08 0.17 -0.04 1.64 1.72 2pnfB1 LEU 117 HB3 -0.14 0.00 -0.01 -0.04 1.64 1.45 2pnfB1 LEU 117 HG -0.19 -0.08 -0.03 -0.04 1.64 1.30 2pnfB1 LEU 117 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.73 2pnfB1 LEU 117 HD23 -0.19 0.07 -0.07 -0.04 0.89 0.66 2pnfB1 THR 118 H -0.07 0.39 0.11 -0.55 8.28 8.16 2pnfB1 THR 118 HA 0.05 0.04 0.40 -0.75 4.39 4.14 2pnfB1 THR 118 HB -0.00 0.22 0.26 -0.04 4.32 4.75 2pnfB1 THR 118 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.23 2pnfB1 GLY 119 H -0.02 0.41 -0.10 -0.55 8.43 8.18 2pnfB1 GLY 119 HA2 0.04 0.01 0.44 -0.51 4.01 3.99 2pnfB1 GLY 119 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2pnfB1 THR 120 H -0.07 0.24 -0.49 -0.55 8.28 7.41 2pnfB1 THR 120 HA -0.04 -0.05 0.39 -0.75 4.39 3.94 2pnfB1 THR 120 HB -0.30 0.15 0.04 -0.04 4.32 4.17 2pnfB1 THR 120 HG23 -0.29 -0.03 -0.09 -0.04 1.22 0.78 2pnfB1 PHE 121 H 0.04 0.55 -0.23 -0.55 8.34 8.14 2pnfB1 PHE 121 HA 0.15 0.03 0.45 -0.75 4.62 4.48 2pnfB1 PHE 121 HB2 -0.00 0.01 0.09 -0.04 3.15 3.20 2pnfB1 PHE 121 HB3 -0.03 0.13 0.23 -0.04 3.06 3.36 2pnfB1 PHE 121 HD2 0.12 0.02 -0.00 -0.04 7.28 7.37 2pnfB1 PHE 121 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.32 2pnfB1 PHE 121 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 2pnfB1 LEU 122 H 0.08 0.60 -0.06 -0.55 8.37 8.45 2pnfB1 LEU 122 HA -0.41 0.03 0.38 -0.75 4.35 3.59 2pnfB1 LEU 122 HB2 0.02 0.07 0.12 -0.04 1.64 1.82 2pnfB1 LEU 122 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 2pnfB1 LEU 122 HG 0.23 0.13 0.08 -0.04 1.64 2.03 2pnfB1 LEU 122 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 2pnfB1 LEU 122 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2pnfB1 VAL 123 H 0.00 0.60 -0.16 -0.55 8.24 8.14 2pnfB1 VAL 123 HA 0.12 -0.01 0.34 -0.75 4.13 3.83 2pnfB1 VAL 123 HB 0.06 0.11 0.09 -0.04 2.12 2.34 2pnfB1 VAL 123 HG13 0.20 -0.02 -0.19 -0.04 0.97 0.92 2pnfB1 VAL 123 HG23 0.13 0.01 -0.02 -0.04 0.95 1.03 2pnfB1 THR 124 H -0.01 0.52 -0.29 -0.55 8.28 7.95 2pnfB1 THR 124 HA 0.03 0.01 0.35 -0.75 4.39 4.03 2pnfB1 THR 124 HB 0.14 0.10 0.13 -0.04 4.32 4.65 2pnfB1 THR 124 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.10 2pnfB1 GLN 125 H -0.25 0.63 -0.03 -0.55 8.47 8.28 2pnfB1 GLN 125 HA -0.16 0.02 0.37 -0.75 4.36 3.84 2pnfB1 GLN 125 HB2 -0.39 0.07 0.12 -0.04 2.15 1.91 2pnfB1 GLN 125 HB3 -0.25 -0.04 -0.02 -0.04 2.02 1.66 2pnfB1 GLN 125 HG2 -0.28 -0.02 0.03 -0.04 2.40 2.10 2pnfB1 GLN 125 HG3 -0.91 0.16 0.02 -0.04 2.39 1.62 2pnfB1 GLN 125 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 2pnfB1 GLN 125 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 2pnfB1 ASN 126 H -0.35 0.41 -0.42 -0.55 8.53 7.62 2pnfB1 ASN 126 HA -0.32 0.06 0.49 -0.75 4.76 4.24 2pnfB1 ASN 126 HB2 -1.21 0.12 0.09 -0.04 2.88 1.83 2pnfB1 ASN 126 HB3 -2.20 -0.06 0.02 -0.04 2.79 0.51 2pnfB1 ASN 126 HD21 -0.17 -0.12 -0.06 -0.04 7.03 6.65 2pnfB1 ASN 126 HD22 -0.32 0.34 -0.05 -0.04 7.74 7.68 2pnfB1 SER 127 H -0.14 0.48 -0.34 -0.55 8.46 7.92 2pnfB1 SER 127 HA 0.19 0.11 0.79 -0.75 4.49 4.82 2pnfB1 SER 127 HB2 0.06 0.06 0.01 -0.04 3.95 4.04 2pnfB1 SER 127 HB3 0.14 -0.08 0.05 -0.04 3.93 3.99 2pnfB1 LEU 128 H -0.04 0.30 -0.18 -0.55 8.37 7.91 2pnfB1 LEU 128 HA 0.02 0.17 0.52 -0.75 4.35 4.30 2pnfB1 LEU 128 HB2 -0.05 0.07 0.06 -0.04 1.64 1.69 2pnfB1 LEU 128 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 2pnfB1 LEU 128 HG -0.04 0.21 -0.03 -0.04 1.64 1.74 2pnfB1 LEU 128 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 2pnfB1 LEU 128 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 2pnfB1 ARG 129 H -0.00 0.17 -0.17 -0.55 8.46 7.90 2pnfB1 ARG 129 HA -0.02 0.04 0.31 -0.75 4.34 3.92 2pnfB1 ARG 129 HB2 -0.09 0.03 0.10 -0.04 1.90 1.90 2pnfB1 ARG 129 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.80 2pnfB1 ARG 129 HG2 -0.05 0.03 -0.11 -0.04 1.67 1.50 2pnfB1 ARG 129 HG3 -0.06 -0.02 0.04 -0.04 1.67 1.59 2pnfB1 ARG 129 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 2pnfB1 ARG 129 HD3 -0.21 -0.00 0.03 -0.04 3.22 2.99 2pnfB1 LYS 130 H 0.09 0.10 -0.07 -0.55 8.42 7.99 2pnfB1 LYS 130 HA 0.05 0.06 0.47 -0.75 4.32 4.15 2pnfB1 LYS 130 HB2 0.12 -0.04 0.06 -0.04 1.87 1.97 2pnfB1 LYS 130 HB3 0.12 0.16 -0.01 -0.04 1.79 2.02 2pnfB1 LYS 130 HG2 0.09 0.09 -0.19 -0.04 1.46 1.41 2pnfB1 LYS 130 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.45 2pnfB1 LYS 130 HD2 0.09 -0.03 -0.34 -0.04 1.69 1.37 2pnfB1 LYS 130 HD3 0.09 -0.01 -0.45 -0.04 1.68 1.27 2pnfB1 LYS 130 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 2pnfB1 LYS 130 HE3 0.04 -0.05 -0.11 -0.04 2.99 2.83 2pnfB1 MET 131 H 0.08 0.13 -0.15 -0.55 8.47 7.99 2pnfB1 MET 131 HA 0.14 0.31 0.52 -0.75 4.52 4.73 2pnfB1 MET 131 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 2pnfB1 MET 131 HB3 0.02 -0.04 -0.10 -0.04 2.03 1.86 2pnfB1 MET 131 HG2 0.13 0.09 0.28 -0.04 2.63 3.08 2pnfB1 MET 131 HG3 0.09 0.14 0.19 -0.04 2.56 2.94 2pnfB1 MET 131 HE3 0.06 0.01 -0.35 -0.04 2.10 1.78 2pnfB1 ILE 132 H 0.02 0.55 -0.08 -0.55 8.25 8.19 2pnfB1 ILE 132 HA 0.01 0.10 0.46 -0.75 4.18 3.99 2pnfB1 ILE 132 HB -0.00 0.05 0.09 -0.04 1.89 1.98 2pnfB1 ILE 132 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 2pnfB1 ILE 132 HG13 -0.01 0.04 -0.00 -0.04 1.21 1.19 2pnfB1 ILE 132 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 2pnfB1 ILE 132 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.70 2pnfB1 LYS 133 H 0.02 0.45 -0.05 -0.55 8.42 8.29 2pnfB1 LYS 133 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 2pnfB1 LYS 133 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 2pnfB1 LYS 133 HB3 0.03 0.07 0.16 -0.04 1.79 2.01 2pnfB1 LYS 133 HG2 0.02 0.04 -0.12 -0.04 1.46 1.35 2pnfB1 LYS 133 HG3 0.01 -0.06 0.06 -0.04 1.46 1.42 2pnfB1 LYS 133 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 2pnfB1 LYS 133 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2pnfB1 LYS 133 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2pnfB1 LYS 133 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 2pnfB1 GLN 134 H 0.06 0.47 -0.25 -0.55 8.47 8.21 2pnfB1 GLN 134 HA 0.05 0.08 0.70 -0.75 4.36 4.44 2pnfB1 GLN 134 HB2 0.06 -0.09 0.11 -0.04 2.15 2.19 2pnfB1 GLN 134 HB3 0.06 -0.08 0.06 -0.04 2.02 2.02 2pnfB1 GLN 134 HG2 0.15 0.22 0.15 -0.04 2.40 2.88 2pnfB1 GLN 134 HG3 0.22 -0.04 -0.19 -0.04 2.39 2.34 2pnfB1 GLN 134 HE21 0.20 -0.20 -0.07 -0.04 6.97 6.85 2pnfB1 GLN 134 HE22 0.37 0.58 0.11 -0.04 7.69 8.70 2pnfB1 ARG 135 H 0.07 0.30 -0.27 -0.55 8.46 8.01 2pnfB1 ARG 135 HA 0.05 0.25 0.43 -0.75 4.34 4.32 2pnfB1 ARG 135 HB2 0.07 0.04 -0.08 -0.04 1.90 1.90 2pnfB1 ARG 135 HB3 0.06 -0.08 0.17 -0.04 1.80 1.91 2pnfB1 ARG 135 HG2 0.02 0.00 0.10 -0.04 1.67 1.75 2pnfB1 ARG 135 HG3 0.04 0.10 -0.10 -0.04 1.67 1.66 2pnfB1 ARG 135 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 2pnfB1 ARG 135 HD3 0.03 -0.05 0.02 -0.04 3.22 3.17 2pnfB1 TRP 136 H 0.18 0.43 -0.02 -0.55 7.97 8.01 2pnfB1 TRP 136 HA -0.00 0.22 0.55 -0.75 4.62 4.63 2pnfB1 TRP 136 HB2 -0.00 0.14 -0.09 -0.04 3.23 3.23 2pnfB1 TRP 136 HB3 0.00 -0.11 -0.02 -0.04 3.23 3.06 2pnfB1 TRP 136 HD1 -0.00 0.02 0.10 -0.04 7.22 7.30 2pnfB1 TRP 136 HE1 -0.01 -0.06 -0.02 -0.04 10.20 10.06 2pnfB1 TRP 136 HE3 0.00 -0.01 -0.44 -0.04 7.59 7.10 2pnfB1 TRP 136 HZ2 -0.02 0.05 -0.10 -0.04 7.44 7.32 2pnfB1 TRP 136 HZ3 -0.00 -0.07 -0.13 -0.04 7.13 6.88 2pnfB1 TRP 136 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 2pnfB1 GLY 137 H -0.81 0.42 0.33 -0.55 8.43 7.83 2pnfB1 GLY 137 HA2 -0.02 0.22 0.58 -0.51 4.01 4.27 2pnfB1 GLY 137 HA3 -0.09 -0.05 0.43 -0.51 4.01 3.78 2pnfB1 ARG 138 H -0.15 0.47 0.37 -0.55 8.46 8.59 2pnfB1 ARG 138 HA -0.30 0.32 1.07 -0.75 4.34 4.68 2pnfB1 ARG 138 HB2 -0.12 -0.13 0.15 -0.04 1.90 1.75 2pnfB1 ARG 138 HB3 -0.17 0.01 -0.03 -0.04 1.80 1.57 2pnfB1 ARG 138 HG2 -1.17 -0.08 -0.25 -0.04 1.67 0.12 2pnfB1 ARG 138 HG3 -0.22 0.02 0.04 -0.04 1.67 1.47 2pnfB1 ARG 138 HD2 -0.31 0.16 0.08 -0.04 3.22 3.11 2pnfB1 ARG 138 HD3 -0.50 0.07 0.21 -0.04 3.22 2.97 2pnfB1 ILE 139 H -0.11 0.78 0.37 -0.55 8.25 8.74 2pnfB1 ILE 139 HA -0.01 0.19 1.07 -0.75 4.18 4.68 2pnfB1 ILE 139 HB -0.04 -0.00 0.13 -0.04 1.89 1.93 2pnfB1 ILE 139 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2pnfB1 ILE 139 HG13 -0.05 0.01 -0.43 -0.04 1.21 0.70 2pnfB1 ILE 139 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 2pnfB1 ILE 139 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.64 2pnfB1 VAL 140 H 0.01 0.66 0.38 -0.55 8.24 8.74 2pnfB1 VAL 140 HA -0.00 0.31 1.06 -0.75 4.13 4.75 2pnfB1 VAL 140 HB 0.01 -0.10 0.09 -0.04 2.12 2.08 2pnfB1 VAL 140 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 2pnfB1 VAL 140 HG23 -0.03 0.04 -0.27 -0.04 0.95 0.65 2pnfB1 ASN 141 H 0.03 0.69 0.42 -0.55 8.53 9.13 2pnfB1 ASN 141 HA 0.03 0.09 0.94 -0.75 4.76 5.07 2pnfB1 ASN 141 HB2 0.07 -0.02 0.13 -0.04 2.88 3.02 2pnfB1 ASN 141 HB3 0.03 0.03 -0.03 -0.04 2.79 2.79 2pnfB1 ASN 141 HD21 0.27 0.00 -0.14 -0.04 7.03 7.12 2pnfB1 ASN 141 HD22 0.18 0.00 -0.09 -0.04 7.74 7.79 2pnfB1 ILE 142 H 0.00 0.65 0.28 -0.55 8.25 8.63 2pnfB1 ILE 142 HA 0.01 0.10 0.81 -0.75 4.18 4.35 2pnfB1 ILE 142 HB 0.01 0.08 0.32 -0.04 1.89 2.26 2pnfB1 ILE 142 HG12 0.01 0.06 -0.22 -0.04 1.49 1.30 2pnfB1 ILE 142 HG13 0.02 -0.11 -0.06 -0.04 1.21 1.02 2pnfB1 ILE 142 HG23 0.03 0.01 0.01 -0.04 0.93 0.93 2pnfB1 ILE 142 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.63 2pnfB1 SER 143 H 0.01 0.55 0.30 -0.55 8.46 8.77 2pnfB1 SER 143 HA -0.06 0.13 0.69 -0.75 4.49 4.50 2pnfB1 SER 143 HB2 0.03 0.05 -0.03 -0.04 3.95 3.95 2pnfB1 SER 143 HB3 0.08 -0.02 -0.02 -0.04 3.93 3.93 2pnfB1 SER 144 H 0.10 0.27 0.15 -0.55 8.46 8.43 2pnfB1 SER 144 HA 0.08 0.23 0.51 -0.75 4.49 4.56 2pnfB1 SER 144 HB2 0.16 0.26 0.02 -0.04 3.95 4.35 2pnfB1 SER 144 HB3 0.04 -0.09 -0.13 -0.04 3.93 3.71 2pnfB1 VAL 145 H 0.07 0.80 0.13 -0.55 8.24 8.69 2pnfB1 VAL 145 HA 0.05 0.09 0.37 -0.75 4.13 3.89 2pnfB1 VAL 145 HB -0.02 0.07 -0.01 -0.04 2.12 2.12 2pnfB1 VAL 145 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.85 2pnfB1 VAL 145 HG23 -0.11 0.00 -0.05 -0.04 0.95 0.76 2pnfB1 VAL 146 H 0.13 0.11 -0.39 -0.55 8.24 7.55 2pnfB1 VAL 146 HA 0.06 0.16 0.29 -0.75 4.13 3.88 2pnfB1 VAL 146 HB 0.12 -0.03 -0.16 -0.04 2.12 2.01 2pnfB1 VAL 146 HG13 0.17 0.03 -0.10 -0.04 0.97 1.03 2pnfB1 VAL 146 HG23 0.27 -0.00 -0.22 -0.04 0.95 0.95 2pnfB1 GLY 147 H 0.06 0.46 -0.36 -0.55 8.43 8.04 2pnfB1 GLY 147 HA2 -0.12 0.12 0.53 -0.51 4.01 4.03 2pnfB1 GLY 147 HA3 -0.18 0.00 0.11 -0.51 4.01 3.43 2pnfB1 PHE 148 H 0.11 0.34 -0.43 -0.55 8.34 7.81 2pnfB1 PHE 148 HA -0.14 0.21 0.83 -0.75 4.62 4.77 2pnfB1 PHE 148 HB2 -0.77 0.07 0.13 -0.04 3.15 2.54 2pnfB1 PHE 148 HB3 -0.95 0.00 -0.01 -0.04 3.06 2.06 2pnfB1 PHE 148 HD2 0.02 0.05 -0.03 -0.04 7.28 7.28 2pnfB1 PHE 148 HE2 0.06 -0.03 -0.09 -0.04 7.38 7.28 2pnfB1 PHE 148 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.17 2pnfB1 THR 149 H -0.09 0.26 0.14 -0.55 8.28 8.04 2pnfB1 THR 149 HA -0.01 0.14 0.67 -0.75 4.39 4.44 2pnfB1 THR 149 HB 0.04 -0.01 0.08 -0.04 4.32 4.40 2pnfB1 THR 149 HG23 -0.13 0.01 -0.01 -0.04 1.22 1.04 2pnfB1 GLY 150 H -0.01 0.20 -0.11 -0.55 8.43 7.97 2pnfB1 GLY 150 HA2 0.02 0.05 0.31 -0.51 4.01 3.89 2pnfB1 GLY 150 HA3 0.03 0.11 0.57 -0.51 4.01 4.20 2pnfB1 ASN 151 H 0.07 0.17 0.03 -0.55 8.53 8.25 2pnfB1 ASN 151 HA 0.09 0.16 0.47 -0.75 4.76 4.73 2pnfB1 ASN 151 HB2 0.11 0.11 -0.28 -0.04 2.88 2.78 2pnfB1 ASN 151 HB3 0.10 -0.12 -0.08 -0.04 2.79 2.65 2pnfB1 ASN 151 HD21 0.06 0.02 -0.06 -0.04 7.03 7.01 2pnfB1 ASN 151 HD22 0.06 -0.11 -0.11 -0.04 7.74 7.54 2pnfB1 VAL 152 H 0.08 0.23 0.09 -0.55 8.24 8.09 2pnfB1 VAL 152 HA 0.07 0.00 0.50 -0.75 4.13 3.95 2pnfB1 VAL 152 HB 0.07 0.05 0.11 -0.04 2.12 2.31 2pnfB1 VAL 152 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.92 2pnfB1 VAL 152 HG23 0.05 0.03 0.05 -0.04 0.95 1.05 2pnfB1 GLY 153 H 0.09 0.08 0.22 -0.55 8.43 8.28 2pnfB1 GLY 153 HA2 0.08 0.02 0.10 -0.51 4.01 3.70 2pnfB1 GLY 153 HA3 0.06 0.18 0.42 -0.51 4.01 4.15 2pnfB1 GLN 154 H 0.10 0.42 -0.42 -0.55 8.47 8.03 2pnfB1 GLN 154 HA 0.11 0.13 0.96 -0.75 4.36 4.80 2pnfB1 GLN 154 HB2 0.11 0.16 -0.06 -0.04 2.15 2.31 2pnfB1 GLN 154 HB3 0.17 -0.16 0.13 -0.04 2.02 2.12 2pnfB1 GLN 154 HG2 -0.00 0.00 -0.17 -0.04 2.40 2.18 2pnfB1 GLN 154 HG3 0.03 0.15 -0.38 -0.04 2.39 2.15 2pnfB1 GLN 154 HE21 -0.40 0.04 -0.06 -0.04 6.97 6.51 2pnfB1 GLN 154 HE22 -0.24 -0.06 -0.05 -0.04 7.69 7.30 2pnfB1 VAL 155 H 0.19 0.16 -0.02 -0.55 8.24 8.03 2pnfB1 VAL 155 HA 0.15 0.13 0.39 -0.75 4.13 4.05 2pnfB1 VAL 155 HB 0.45 -0.00 0.12 -0.04 2.12 2.64 2pnfB1 VAL 155 HG13 0.30 0.04 -0.04 -0.04 0.97 1.22 2pnfB1 VAL 155 HG23 0.11 -0.01 0.10 -0.04 0.95 1.11 2pnfB1 ASN 156 H 0.25 0.10 -0.17 -0.55 8.53 8.16 2pnfB1 ASN 156 HA -0.29 0.14 0.45 -0.75 4.76 4.31 2pnfB1 ASN 156 HB2 -0.23 0.06 0.04 -0.04 2.88 2.70 2pnfB1 ASN 156 HB3 0.23 0.02 0.06 -0.04 2.79 3.06 2pnfB1 ASN 156 HD21 0.06 0.50 0.12 -0.04 7.03 7.67 2pnfB1 ASN 156 HD22 0.06 0.30 -0.05 -0.04 7.74 8.01 2pnfB1 TYR 157 H 0.15 0.04 -0.15 -0.55 8.29 7.77 2pnfB1 TYR 157 HA -0.11 0.11 0.38 -0.75 4.56 4.19 2pnfB1 TYR 157 HB2 -0.04 -0.09 0.13 -0.04 3.06 3.02 2pnfB1 TYR 157 HB3 -0.01 0.03 0.10 -0.04 2.98 3.05 2pnfB1 TYR 157 HD2 -0.03 0.08 -0.05 -0.04 7.15 7.10 2pnfB1 TYR 157 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 2pnfB1 SER 158 H 0.12 0.66 -0.10 -0.55 8.46 8.60 2pnfB1 SER 158 HA -0.07 -0.05 0.20 -0.75 4.49 3.81 2pnfB1 SER 158 HB2 0.08 -0.08 0.01 -0.04 3.95 3.93 2pnfB1 SER 158 HB3 0.06 0.05 0.08 -0.04 3.93 4.08 2pnfB1 THR 159 H -0.03 0.42 -0.30 -0.55 8.28 7.82 2pnfB1 THR 159 HA -0.04 0.06 0.50 -0.75 4.39 4.16 2pnfB1 THR 159 HB -0.26 0.12 0.20 -0.04 4.32 4.34 2pnfB1 THR 159 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.13 2pnfB1 THR 160 H -0.25 0.43 -0.15 -0.55 8.28 7.77 2pnfB1 THR 160 HA -0.20 0.04 0.44 -0.75 4.39 3.91 2pnfB1 THR 160 HB -0.23 -0.03 -0.02 -0.04 4.32 4.01 2pnfB1 THR 160 HG23 -0.30 0.08 -0.06 -0.04 1.22 0.90 2pnfB1 LYS 161 H -0.35 0.51 -0.07 -0.55 8.42 7.96 2pnfB1 LYS 161 HA -0.23 0.12 0.46 -0.75 4.32 3.92 2pnfB1 LYS 161 HB2 -0.27 -0.00 0.06 -0.04 1.87 1.62 2pnfB1 LYS 161 HB3 -0.16 -0.14 0.07 -0.04 1.79 1.52 2pnfB1 LYS 161 HG2 -1.21 0.11 -0.05 -0.04 1.46 0.27 2pnfB1 LYS 161 HG3 -0.55 -0.08 -0.17 -0.04 1.46 0.62 2pnfB1 LYS 161 HD2 -0.19 -0.02 0.03 -0.04 1.69 1.47 2pnfB1 LYS 161 HD3 -0.33 -0.01 -0.17 -0.04 1.68 1.14 2pnfB1 LYS 161 HE2 -0.43 -0.09 -0.04 -0.04 2.99 2.38 2pnfB1 LYS 161 HE3 -0.18 -0.06 -0.10 -0.04 2.99 2.61 2pnfB1 ALA 162 H -0.19 0.55 -0.14 -0.55 8.40 8.07 2pnfB1 ALA 162 HA -0.36 0.05 0.52 -0.75 4.34 3.80 2pnfB1 ALA 162 HB3 -0.18 0.06 0.17 -0.04 1.41 1.42 2pnfB1 GLY 163 H -0.14 0.60 -0.09 -0.55 8.43 8.26 2pnfB1 GLY 163 HA2 -0.05 -0.01 0.47 -0.51 4.01 3.90 2pnfB1 GLY 163 HA3 -0.09 0.06 0.33 -0.51 4.01 3.81 2pnfB1 LEU 164 H -0.12 0.51 -0.30 -0.55 8.37 7.91 2pnfB1 LEU 164 HA -0.03 0.00 0.41 -0.75 4.35 3.98 2pnfB1 LEU 164 HB2 -0.08 0.12 0.05 -0.04 1.64 1.69 2pnfB1 LEU 164 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.47 2pnfB1 LEU 164 HG -0.17 0.15 0.04 -0.04 1.64 1.62 2pnfB1 LEU 164 HD13 -0.12 -0.03 -0.04 -0.04 0.93 0.70 2pnfB1 LEU 164 HD23 -0.28 0.02 0.04 -0.04 0.89 0.63 2pnfB1 ILE 165 H -0.06 0.41 -0.55 -0.55 8.25 7.50 2pnfB1 ILE 165 HA 0.05 0.05 0.47 -0.75 4.18 4.00 2pnfB1 ILE 165 HB -0.10 0.16 0.12 -0.04 1.89 2.03 2pnfB1 ILE 165 HG12 -0.21 0.18 0.14 -0.04 1.49 1.56 2pnfB1 ILE 165 HG13 -0.26 -0.04 -0.01 -0.04 1.21 0.86 2pnfB1 ILE 165 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 2pnfB1 ILE 165 HD13 0.13 -0.05 -0.16 -0.04 0.88 0.77 2pnfB1 GLY 166 H -0.01 0.34 -0.01 -0.55 8.43 8.20 2pnfB1 GLY 166 HA2 0.01 0.05 0.45 -0.51 4.01 4.02 2pnfB1 GLY 166 HA3 0.02 0.05 0.31 -0.51 4.01 3.87 2pnfB1 PHE 167 H 0.17 0.55 -0.18 -0.55 8.34 8.32 2pnfB1 PHE 167 HA -0.01 0.00 0.40 -0.75 4.62 4.26 2pnfB1 PHE 167 HB2 -0.02 0.00 0.05 -0.04 3.15 3.15 2pnfB1 PHE 167 HB3 -0.02 0.13 0.11 -0.04 3.06 3.25 2pnfB1 PHE 167 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 2pnfB1 PHE 167 HE2 0.12 -0.02 -0.08 -0.04 7.38 7.36 2pnfB1 PHE 167 HZ 0.04 0.03 -0.10 -0.04 7.32 7.26 2pnfB1 THR 168 H 0.17 0.50 -0.31 -0.55 8.28 8.09 2pnfB1 THR 168 HA -0.03 0.00 0.25 -0.75 4.39 3.86 2pnfB1 THR 168 HB 0.05 0.10 0.11 -0.04 4.32 4.55 2pnfB1 THR 168 HG23 0.01 -0.03 -0.37 -0.04 1.22 0.79 2pnfB1 LYS 169 H 0.01 0.59 -0.13 -0.55 8.42 8.34 2pnfB1 LYS 169 HA -0.03 0.03 0.39 -0.75 4.32 3.96 2pnfB1 LYS 169 HB2 -0.00 0.01 0.17 -0.04 1.87 2.01 2pnfB1 LYS 169 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.76 2pnfB1 LYS 169 HG2 0.01 0.20 0.10 -0.04 1.46 1.72 2pnfB1 LYS 169 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 2pnfB1 LYS 169 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.58 2pnfB1 LYS 169 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 2pnfB1 LYS 169 HE2 0.08 -0.08 -0.02 -0.04 2.99 2.93 2pnfB1 LYS 169 HE3 0.07 -0.07 0.01 -0.04 2.99 2.96 2pnfB1 SER 170 H -0.05 0.57 -0.14 -0.55 8.46 8.30 2pnfB1 SER 170 HA -0.05 0.03 0.50 -0.75 4.49 4.21 2pnfB1 SER 170 HB2 -0.08 0.08 0.14 -0.04 3.95 4.04 2pnfB1 SER 170 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 2pnfB1 LEU 171 H -0.23 0.70 -0.07 -0.55 8.37 8.22 2pnfB1 LEU 171 HA -0.18 -0.00 0.43 -0.75 4.35 3.84 2pnfB1 LEU 171 HB2 -0.62 0.01 0.09 -0.04 1.64 1.08 2pnfB1 LEU 171 HB3 -0.34 0.06 0.06 -0.04 1.64 1.38 2pnfB1 LEU 171 HG -0.18 0.03 -0.13 -0.04 1.64 1.31 2pnfB1 LEU 171 HD13 -0.17 -0.02 -0.01 -0.04 0.93 0.69 2pnfB1 LEU 171 HD23 -0.33 -0.02 -0.10 -0.04 0.89 0.40 2pnfB1 ALA 172 H -0.12 0.55 -0.19 -0.55 8.40 8.10 2pnfB1 ALA 172 HA -0.10 0.03 0.43 -0.75 4.34 3.95 2pnfB1 ALA 172 HB3 -0.08 0.05 0.17 -0.04 1.41 1.52 2pnfB1 LYS 173 H -0.07 0.39 -0.20 -0.55 8.42 7.99 2pnfB1 LYS 173 HA -0.06 0.03 0.47 -0.75 4.32 4.01 2pnfB1 LYS 173 HB2 -0.05 0.11 0.19 -0.04 1.87 2.08 2pnfB1 LYS 173 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 2pnfB1 LYS 173 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 2pnfB1 LYS 173 HG3 -0.05 0.25 0.15 -0.04 1.46 1.78 2pnfB1 LYS 173 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2pnfB1 LYS 173 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 2pnfB1 LYS 173 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 2pnfB1 LYS 173 HE3 -0.02 0.03 0.01 -0.04 2.99 2.96 2pnfB1 GLU 174 H -0.07 0.41 -0.11 -0.55 8.60 8.28 2pnfB1 GLU 174 HA -0.04 0.02 0.51 -0.75 4.29 4.03 2pnfB1 GLU 174 HB2 -0.08 0.07 0.16 -0.04 2.09 2.20 2pnfB1 GLU 174 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 2pnfB1 GLU 174 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.27 2pnfB1 GLU 174 HG3 -0.05 0.09 0.06 -0.04 2.34 2.40 2pnfB1 LEU 175 H -0.08 0.52 -0.18 -0.55 8.37 8.08 2pnfB1 LEU 175 HA -0.05 0.15 0.81 -0.75 4.35 4.51 2pnfB1 LEU 175 HB2 -0.09 0.18 0.01 -0.04 1.64 1.69 2pnfB1 LEU 175 HB3 -0.07 -0.09 0.05 -0.04 1.64 1.49 2pnfB1 LEU 175 HG -0.09 0.10 -0.02 -0.04 1.64 1.59 2pnfB1 LEU 175 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.63 2pnfB1 LEU 175 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.63 2pnfB1 ALA 176 H -0.06 0.35 -0.19 -0.55 8.40 7.95 2pnfB1 ALA 176 HA -0.08 0.03 0.36 -0.75 4.34 3.89 2pnfB1 ALA 176 HB3 -0.06 0.04 0.10 -0.04 1.41 1.44 2pnfB1 PRO 177 HA -0.01 0.05 0.42 -0.51 4.44 4.38 2pnfB1 PRO 177 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.23 2pnfB1 PRO 177 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 2pnfB1 PRO 177 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 2pnfB1 PRO 177 HG3 -0.02 -0.03 0.03 -0.04 2.03 1.98 2pnfB1 PRO 177 HD2 -0.04 0.26 -0.29 -0.04 3.68 3.57 2pnfB1 PRO 177 HD3 -0.04 0.18 0.04 -0.04 3.65 3.79 2pnfB1 ARG 178 H -0.03 0.41 -0.52 -0.55 8.46 7.77 2pnfB1 ARG 178 HA -0.01 0.15 0.81 -0.75 4.34 4.55 2pnfB1 ARG 178 HB2 -0.03 0.09 0.08 -0.04 1.90 1.99 2pnfB1 ARG 178 HB3 -0.01 0.01 0.16 -0.04 1.80 1.92 2pnfB1 ARG 178 HG2 -0.02 -0.07 -0.14 -0.04 1.67 1.40 2pnfB1 ARG 178 HG3 -0.02 -0.07 0.01 -0.04 1.67 1.55 2pnfB1 ARG 178 HD2 0.00 0.15 0.09 -0.04 3.22 3.42 2pnfB1 ARG 178 HD3 0.00 0.06 0.05 -0.04 3.22 3.29 2pnfB1 ASN 179 H -0.04 0.52 -0.29 -0.55 8.53 8.18 2pnfB1 ASN 179 HA -0.07 0.02 0.26 -0.75 4.76 4.23 2pnfB1 ASN 179 HB2 0.01 -0.07 -0.15 -0.04 2.88 2.62 2pnfB1 ASN 179 HB3 0.00 0.31 -0.04 -0.04 2.79 3.02 2pnfB1 ASN 179 HD21 0.07 -0.13 0.13 -0.04 7.03 7.06 2pnfB1 ASN 179 HD22 0.11 0.44 0.26 -0.04 7.74 8.51 2pnfB1 VAL 180 H -0.09 0.33 -0.31 -0.55 8.24 7.62 2pnfB1 VAL 180 HA -0.24 0.19 0.78 -0.75 4.13 4.10 2pnfB1 VAL 180 HB -0.09 -0.04 -0.04 -0.04 2.12 1.91 2pnfB1 VAL 180 HG13 -0.11 -0.05 -0.32 -0.04 0.97 0.45 2pnfB1 VAL 180 HG23 -0.05 0.03 -0.42 -0.04 0.95 0.47 2pnfB1 LEU 181 H -0.32 0.61 0.25 -0.55 8.37 8.36 2pnfB1 LEU 181 HA -0.15 0.05 0.69 -0.75 4.35 4.18 2pnfB1 LEU 181 HB2 -0.24 -0.02 0.15 -0.04 1.64 1.49 2pnfB1 LEU 181 HB3 -0.16 0.11 0.13 -0.04 1.64 1.68 2pnfB1 LEU 181 HG -0.34 0.10 0.02 -0.04 1.64 1.38 2pnfB1 LEU 181 HD13 -0.18 0.04 -0.01 -0.04 0.93 0.73 2pnfB1 LEU 181 HD23 -0.14 -0.03 -0.32 -0.04 0.89 0.36 2pnfB1 VAL 182 H -0.11 0.14 0.26 -0.55 8.24 7.97 2pnfB1 VAL 182 HA -0.07 0.28 1.01 -0.75 4.13 4.59 2pnfB1 VAL 182 HB -0.09 -0.05 0.18 -0.04 2.12 2.12 2pnfB1 VAL 182 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.76 2pnfB1 VAL 182 HG23 -0.11 0.04 -0.33 -0.04 0.95 0.51 2pnfB1 ASN 183 H -0.04 0.67 0.44 -0.55 8.53 9.06 2pnfB1 ASN 183 HA -0.02 0.11 0.93 -0.75 4.76 5.02 2pnfB1 ASN 183 HB2 -0.04 0.04 -0.00 -0.04 2.88 2.83 2pnfB1 ASN 183 HB3 -0.01 0.03 0.10 -0.04 2.79 2.87 2pnfB1 ASN 183 HD21 -0.11 0.52 -0.20 -0.04 7.03 7.20 2pnfB1 ASN 183 HD22 -0.11 0.05 -0.17 -0.04 7.74 7.48 2pnfB1 ALA 184 H 0.01 0.67 0.43 -0.55 8.40 8.96 2pnfB1 ALA 184 HA 0.02 0.16 1.05 -0.75 4.34 4.82 2pnfB1 ALA 184 HB3 0.04 -0.02 -0.01 -0.04 1.41 1.38 2pnfB1 VAL 185 H 0.01 0.63 0.33 -0.55 8.24 8.65 2pnfB1 VAL 185 HA -0.03 0.26 0.93 -0.75 4.13 4.54 2pnfB1 VAL 185 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 2pnfB1 VAL 185 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 2pnfB1 VAL 185 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 2pnfB1 ALA 186 H -0.12 0.69 0.10 -0.55 8.40 8.52 2pnfB1 ALA 186 HA 0.01 0.14 0.59 -0.75 4.34 4.32 2pnfB1 ALA 186 HB3 -0.20 -0.01 -0.19 -0.04 1.41 0.96 2pnfB1 PRO 187 HA 0.02 0.21 0.56 -0.51 4.44 4.72 2pnfB1 PRO 187 HB2 0.05 0.07 -0.03 -0.04 2.28 2.33 2pnfB1 PRO 187 HB3 0.04 -0.02 0.04 -0.04 2.02 2.04 2pnfB1 PRO 187 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 2pnfB1 PRO 187 HG3 0.03 0.01 -0.05 -0.04 2.03 1.98 2pnfB1 PRO 187 HD2 0.05 0.23 0.07 -0.04 3.68 3.99 2pnfB1 PRO 187 HD3 0.02 0.37 -0.23 -0.04 3.65 3.77 2pnfB1 GLY 188 H 0.02 0.43 0.19 -0.55 8.43 8.52 2pnfB1 GLY 188 HA2 -0.10 0.06 0.68 -0.51 4.01 4.14 2pnfB1 GLY 188 HA3 -0.13 0.01 0.45 -0.51 4.01 3.83 2pnfB1 PHE 189 H -0.07 0.22 0.12 -0.55 8.34 8.06 2pnfB1 PHE 189 HA -0.08 0.10 0.67 -0.75 4.62 4.55 2pnfB1 PHE 189 HB2 0.29 0.04 0.14 -0.04 3.15 3.58 2pnfB1 PHE 189 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.99 2pnfB1 PHE 189 HD2 0.07 0.07 -0.23 -0.04 7.28 7.15 2pnfB1 PHE 189 HE2 0.05 0.05 -0.04 -0.04 7.38 7.40 2pnfB1 PHE 189 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 2pnfB1 ILE 190 H 0.04 0.23 0.13 -0.55 8.25 8.10 2pnfB1 ILE 190 HA 0.09 0.17 0.88 -0.75 4.18 4.57 2pnfB1 ILE 190 HB 0.01 -0.05 -0.03 -0.04 1.89 1.78 2pnfB1 ILE 190 HG12 0.06 0.09 -0.33 -0.04 1.49 1.27 2pnfB1 ILE 190 HG13 0.04 0.01 -0.14 -0.04 1.21 1.08 2pnfB1 ILE 190 HG23 0.03 0.02 -0.46 -0.04 0.93 0.48 2pnfB1 ILE 190 HD13 0.07 0.03 -0.29 -0.04 0.88 0.65 2pnfB1 GLU 191 H 0.05 0.68 0.19 -0.55 8.60 8.97 2pnfB1 GLU 191 HA -0.20 0.03 0.54 -0.75 4.29 3.90 2pnfB1 GLU 191 HB2 0.14 0.01 0.04 -0.04 2.09 2.23 2pnfB1 GLU 191 HB3 0.07 -0.00 0.13 -0.04 1.99 2.15 2pnfB1 GLU 191 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.17 2pnfB1 GLU 191 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.25 2pnfB1 THR 192 H -0.09 0.14 0.25 -0.55 8.28 8.03 2pnfB1 THR 192 HA -0.01 0.26 0.85 -0.75 4.39 4.73 2pnfB1 THR 192 HB -0.02 -0.15 0.24 -0.04 4.32 4.35 2pnfB1 THR 192 HG23 -0.02 0.05 -0.21 -0.04 1.22 1.00 2pnfB1 ASP 193 H -0.02 0.15 0.20 -0.55 8.40 8.19 2pnfB1 ASP 193 HA -0.01 0.20 0.55 -0.75 4.63 4.61 2pnfB1 ASP 193 HB2 -0.01 0.07 0.05 -0.04 2.71 2.78 2pnfB1 ASP 193 HB3 -0.00 0.11 0.14 -0.04 2.70 2.90 2pnfB1 MET 194 H -0.04 0.01 -0.22 -0.55 8.47 7.68 2pnfB1 MET 194 HA -0.03 0.15 0.43 -0.75 4.52 4.31 2pnfB1 MET 194 HB2 -0.06 -0.05 0.01 -0.04 2.15 2.01 2pnfB1 MET 194 HB3 -0.06 0.07 0.01 -0.04 2.03 2.01 2pnfB1 MET 194 HG2 -0.04 0.06 0.04 -0.04 2.63 2.66 2pnfB1 MET 194 HG3 -0.03 -0.08 0.03 -0.04 2.56 2.44 2pnfB1 MET 194 HE3 -0.04 -0.02 0.03 -0.04 2.10 2.03 2pnfB1 THR 195 H -0.06 0.27 -0.57 -0.55 8.28 7.37 2pnfB1 THR 195 HA -0.10 0.13 0.52 -0.75 4.39 4.20 2pnfB1 THR 195 HB -0.08 0.21 0.10 -0.04 4.32 4.52 2pnfB1 THR 195 HG23 -0.22 0.01 -0.05 -0.04 1.22 0.92 2pnfB1 ALA 196 H -0.02 0.21 -0.21 -0.55 8.40 7.83 2pnfB1 ALA 196 HA 0.01 0.12 0.38 -0.75 4.34 4.09 2pnfB1 ALA 196 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2pnfB1 VAL 197 H -0.02 0.16 -0.60 -0.55 8.24 7.23 2pnfB1 VAL 197 HA -0.01 0.12 0.49 -0.75 4.13 3.98 2pnfB1 VAL 197 HB -0.01 -0.02 0.11 -0.04 2.12 2.15 2pnfB1 VAL 197 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 2pnfB1 VAL 197 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.78 2pnfB1 LEU 198 H -0.01 0.43 -0.45 -0.55 8.37 7.80 2pnfB1 LEU 198 HA 0.00 0.05 0.71 -0.75 4.35 4.36 2pnfB1 LEU 198 HB2 0.02 0.14 0.02 -0.04 1.64 1.78 2pnfB1 LEU 198 HB3 0.03 -0.12 0.01 -0.04 1.64 1.53 2pnfB1 LEU 198 HG -0.03 0.02 -0.00 -0.04 1.64 1.59 2pnfB1 LEU 198 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2pnfB1 LEU 198 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2pnfB1 SER 199 H 0.00 0.05 0.13 -0.55 8.46 8.10 2pnfB1 SER 199 HA 0.01 0.20 0.38 -0.75 4.49 4.32 2pnfB1 SER 199 HB2 -0.01 -0.53 0.15 -0.04 3.95 3.53 2pnfB1 SER 199 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.03 2pnfB1 GLU 200 H 0.02 0.24 0.20 -0.55 8.60 8.51 2pnfB1 GLU 200 HA 0.05 0.15 0.41 -0.75 4.29 4.15 2pnfB1 GLU 200 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 2pnfB1 GLU 200 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 2pnfB1 GLU 200 HG2 0.02 -0.01 0.12 -0.04 2.34 2.44 2pnfB1 GLU 200 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 2pnfB1 GLU 201 H 0.01 -0.01 -0.25 -0.55 8.60 7.79 2pnfB1 GLU 201 HA -0.01 0.15 0.36 -0.75 4.29 4.03 2pnfB1 GLU 201 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2pnfB1 GLU 201 HB3 -0.02 -0.16 0.12 -0.04 1.99 1.89 2pnfB1 GLU 201 HG2 -0.03 0.02 -0.16 -0.04 2.34 2.12 2pnfB1 GLU 201 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.33 2pnfB1 ILE 202 H -0.02 0.04 -0.09 -0.55 8.25 7.63 2pnfB1 ILE 202 HA -0.14 0.11 0.45 -0.75 4.18 3.85 2pnfB1 ILE 202 HB -0.03 -0.08 0.12 -0.04 1.89 1.86 2pnfB1 ILE 202 HG12 -0.06 -0.05 -0.00 -0.04 1.49 1.33 2pnfB1 ILE 202 HG13 -0.06 0.03 0.05 -0.04 1.21 1.19 2pnfB1 ILE 202 HG23 -0.17 0.02 -0.06 -0.04 0.93 0.68 2pnfB1 ILE 202 HD13 -0.16 0.02 0.02 -0.04 0.88 0.72 2pnfB1 LYS 203 H 0.06 0.37 -0.57 -0.55 8.42 7.71 2pnfB1 LYS 203 HA 0.40 0.05 0.58 -0.75 4.32 4.60 2pnfB1 LYS 203 HB2 0.17 0.10 0.07 -0.04 1.87 2.16 2pnfB1 LYS 203 HB3 0.52 -0.04 -0.04 -0.04 1.79 2.19 2pnfB1 LYS 203 HG2 0.15 -0.10 -0.09 -0.04 1.46 1.38 2pnfB1 LYS 203 HG3 0.10 0.42 -0.15 -0.04 1.46 1.79 2pnfB1 LYS 203 HD2 0.23 -0.04 -0.07 -0.04 1.69 1.77 2pnfB1 LYS 203 HD3 0.12 -0.07 -0.11 -0.04 1.68 1.58 2pnfB1 LYS 203 HE2 0.04 0.25 -0.14 -0.04 2.99 3.10 2pnfB1 LYS 203 HE3 0.07 -0.10 -0.39 -0.04 2.99 2.52 2pnfB1 GLN 204 H 0.04 0.57 -0.04 -0.55 8.47 8.49 2pnfB1 GLN 204 HA -0.03 0.05 0.39 -0.75 4.36 4.02 2pnfB1 GLN 204 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 2pnfB1 GLN 204 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.97 2pnfB1 GLN 204 HG2 0.01 0.21 0.12 -0.04 2.40 2.70 2pnfB1 GLN 204 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.32 2pnfB1 GLN 204 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 2pnfB1 GLN 204 HE22 0.01 -0.03 0.01 -0.04 7.69 7.65 2pnfB1 LYS 205 H -0.04 0.18 -0.55 -0.55 8.42 7.45 2pnfB1 LYS 205 HA -0.03 0.09 0.36 -0.75 4.32 3.98 2pnfB1 LYS 205 HB2 -0.13 0.01 0.07 -0.04 1.87 1.78 2pnfB1 LYS 205 HB3 -0.32 0.17 0.12 -0.04 1.79 1.72 2pnfB1 LYS 205 HG2 -0.12 0.01 -0.46 -0.04 1.46 0.86 2pnfB1 LYS 205 HG3 -0.09 0.00 -0.04 -0.04 1.46 1.29 2pnfB1 LYS 205 HD2 -0.26 -0.05 -0.01 -0.04 1.69 1.33 2pnfB1 LYS 205 HD3 -0.67 0.01 -0.04 -0.04 1.68 0.94 2pnfB1 LYS 205 HE2 -0.06 0.03 -0.07 -0.04 2.99 2.86 2pnfB1 LYS 205 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.80 2pnfB1 TYR 206 H -0.11 0.41 -0.08 -0.55 8.29 7.97 2pnfB1 TYR 206 HA 0.14 0.01 0.39 -0.75 4.56 4.34 2pnfB1 TYR 206 HB2 0.25 0.12 0.17 -0.04 3.06 3.56 2pnfB1 TYR 206 HB3 0.15 -0.06 -0.05 -0.04 2.98 2.98 2pnfB1 TYR 206 HD2 -0.05 -0.00 0.03 -0.04 7.15 7.08 2pnfB1 TYR 206 HE2 -0.11 -0.03 -0.02 -0.04 6.85 6.64 2pnfB1 LYS 207 H 0.11 0.55 -0.37 -0.55 8.42 8.15 2pnfB1 LYS 207 HA 0.01 -0.05 0.24 -0.75 4.32 3.76 2pnfB1 LYS 207 HB2 -0.10 0.14 0.03 -0.04 1.87 1.91 2pnfB1 LYS 207 HB3 -0.12 0.05 -0.13 -0.04 1.79 1.56 2pnfB1 LYS 207 HG2 -0.70 -0.13 -0.21 -0.04 1.46 0.38 2pnfB1 LYS 207 HG3 -0.83 0.06 -0.08 -0.04 1.46 0.58 2pnfB1 LYS 207 HD2 -0.18 0.02 -0.04 -0.04 1.69 1.46 2pnfB1 LYS 207 HD3 -0.25 0.23 -0.04 -0.04 1.68 1.57 2pnfB1 LYS 207 HE2 -0.62 -0.14 -0.04 -0.04 2.99 2.15 2pnfB1 LYS 207 HE3 -0.26 -0.04 -0.19 -0.04 2.99 2.46 2pnfB1 GLU 208 H 0.07 0.48 -0.56 -0.55 8.60 8.04 2pnfB1 GLU 208 HA 0.03 0.02 0.38 -0.75 4.29 3.96 2pnfB1 GLU 208 HB2 0.02 -0.08 0.14 -0.04 2.09 2.13 2pnfB1 GLU 208 HB3 0.05 0.53 0.26 -0.04 1.99 2.79 2pnfB1 GLU 208 HG2 0.04 -0.08 -0.05 -0.04 2.34 2.21 2pnfB1 GLU 208 HG3 0.06 0.02 -0.43 -0.04 2.34 1.95 2pnfB1 GLN 209 H 0.20 0.43 -0.34 -0.55 8.47 8.22 2pnfB1 GLN 209 HA 0.09 0.10 0.51 -0.75 4.36 4.31 2pnfB1 GLN 209 HB2 0.34 0.10 0.08 -0.04 2.15 2.63 2pnfB1 GLN 209 HB3 0.13 -0.06 0.12 -0.04 2.02 2.17 2pnfB1 GLN 209 HG2 0.15 0.00 -0.01 -0.04 2.40 2.51 2pnfB1 GLN 209 HG3 0.23 0.03 -0.00 -0.04 2.39 2.61 2pnfB1 GLN 209 HE21 0.24 -0.06 -0.00 -0.04 6.97 7.11 2pnfB1 GLN 209 HE22 0.16 0.05 0.01 -0.04 7.69 7.87 2pnfB1 ILE 210 H 0.08 0.52 -0.43 -0.55 8.25 7.87 2pnfB1 ILE 210 HA 0.01 0.17 0.84 -0.75 4.18 4.44 2pnfB1 ILE 210 HB 0.02 0.04 0.14 -0.04 1.89 2.05 2pnfB1 ILE 210 HG12 0.01 -0.04 -0.10 -0.04 1.49 1.32 2pnfB1 ILE 210 HG13 0.21 0.14 -0.05 -0.04 1.21 1.48 2pnfB1 ILE 210 HG23 0.01 0.01 -0.03 -0.04 0.93 0.89 2pnfB1 ILE 210 HD13 0.29 -0.03 -0.14 -0.04 0.88 0.95 2pnfB1 PRO 211 HA -0.00 0.09 0.39 -0.51 4.44 4.40 2pnfB1 PRO 211 HB2 -0.01 0.05 0.15 -0.04 2.28 2.42 2pnfB1 PRO 211 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2pnfB1 PRO 211 HG2 -0.02 0.17 0.06 -0.04 2.03 2.20 2pnfB1 PRO 211 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 2pnfB1 PRO 211 HD2 -0.01 -0.00 -0.11 -0.04 3.68 3.51 2pnfB1 PRO 211 HD3 -0.00 0.39 0.13 -0.04 3.65 4.13 2pnfB1 LEU 212 H -0.01 0.33 -0.02 -0.55 8.37 8.12 2pnfB1 LEU 212 HA -0.01 0.09 0.52 -0.75 4.35 4.20 2pnfB1 LEU 212 HB2 0.00 -0.04 0.10 -0.04 1.64 1.67 2pnfB1 LEU 212 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 2pnfB1 LEU 212 HG -0.01 0.10 0.06 -0.04 1.64 1.75 2pnfB1 LEU 212 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 2pnfB1 LEU 212 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 2pnfB1 GLY 213 H -0.01 0.45 -0.54 -0.55 8.43 7.78 2pnfB1 GLY 213 HA2 -0.03 0.17 0.29 -0.51 4.01 3.93 2pnfB1 GLY 213 HA3 -0.03 0.04 0.35 -0.51 4.01 3.86 2pnfB1 ARG 214 H -0.03 0.14 -0.26 -0.55 8.46 7.76 2pnfB1 ARG 214 HA -0.19 0.08 0.67 -0.75 4.34 4.16 2pnfB1 ARG 214 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.86 2pnfB1 ARG 214 HB3 -0.03 0.12 -0.26 -0.04 1.80 1.59 2pnfB1 ARG 214 HG2 0.00 0.02 -0.21 -0.04 1.67 1.44 2pnfB1 ARG 214 HG3 0.03 0.01 -0.38 -0.04 1.67 1.29 2pnfB1 ARG 214 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 2pnfB1 ARG 214 HD3 0.01 0.05 -0.07 -0.04 3.22 3.17 2pnfB1 PHE 215 H -0.08 0.09 0.10 -0.55 8.34 7.90 2pnfB1 PHE 215 HA 0.10 0.17 0.60 -0.75 4.62 4.74 2pnfB1 PHE 215 HB2 0.06 -0.04 0.03 -0.04 3.15 3.16 2pnfB1 PHE 215 HB3 0.07 -0.05 0.02 -0.04 3.06 3.06 2pnfB1 PHE 215 HD2 0.13 0.05 -0.07 -0.04 7.28 7.35 2pnfB1 PHE 215 HE2 0.11 -0.02 -0.12 -0.04 7.38 7.31 2pnfB1 PHE 215 HZ 0.13 0.00 0.05 -0.04 7.32 7.46 2pnfB1 GLY 216 H 0.22 0.41 0.30 -0.55 8.43 8.81 2pnfB1 GLY 216 HA2 0.09 0.21 0.74 -0.51 4.01 4.54 2pnfB1 GLY 216 HA3 0.09 -0.00 0.28 -0.51 4.01 3.87 2pnfB1 SER 217 H 0.06 0.12 0.15 -0.55 8.46 8.25 2pnfB1 SER 217 HA 0.06 0.29 0.85 -0.75 4.49 4.93 2pnfB1 SER 217 HB2 0.04 0.07 0.16 -0.04 3.95 4.18 2pnfB1 SER 217 HB3 0.05 0.13 0.08 -0.04 3.93 4.16 2pnfB1 PRO 218 HA 0.03 0.07 0.44 -0.51 4.44 4.47 2pnfB1 PRO 218 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 2pnfB1 PRO 218 HB3 0.02 -0.01 -0.06 -0.04 2.02 1.93 2pnfB1 PRO 218 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2pnfB1 PRO 218 HG3 0.01 -0.01 -0.07 -0.04 2.03 1.92 2pnfB1 PRO 218 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 2pnfB1 PRO 218 HD3 0.03 0.41 0.26 -0.04 3.65 4.31 2pnfB1 GLU 219 H 0.03 0.17 -0.15 -0.55 8.60 8.11 2pnfB1 GLU 219 HA 0.03 0.12 0.38 -0.75 4.29 4.06 2pnfB1 GLU 219 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2pnfB1 GLU 219 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 2pnfB1 GLU 219 HG2 0.03 0.02 -0.18 -0.04 2.34 2.17 2pnfB1 GLU 219 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2pnfB1 GLU 220 H 0.03 0.07 -0.36 -0.55 8.60 7.80 2pnfB1 GLU 220 HA 0.03 0.14 0.45 -0.75 4.29 4.15 2pnfB1 GLU 220 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 2pnfB1 GLU 220 HB3 0.03 0.04 -0.01 -0.04 1.99 2.00 2pnfB1 GLU 220 HG2 0.02 0.10 0.01 -0.04 2.34 2.43 2pnfB1 GLU 220 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 2pnfB1 VAL 221 H 0.03 0.28 -0.29 -0.55 8.24 7.72 2pnfB1 VAL 221 HA 0.03 0.09 0.57 -0.75 4.13 4.07 2pnfB1 VAL 221 HB 0.03 0.10 0.12 -0.04 2.12 2.33 2pnfB1 VAL 221 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 2pnfB1 VAL 221 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 2pnfB1 ALA 222 H 0.03 0.52 -0.06 -0.55 8.40 8.34 2pnfB1 ALA 222 HA 0.02 0.00 0.32 -0.75 4.34 3.93 2pnfB1 ALA 222 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 2pnfB1 ASN 223 H 0.03 0.48 -0.35 -0.55 8.53 8.15 2pnfB1 ASN 223 HA 0.05 0.07 0.35 -0.75 4.76 4.47 2pnfB1 ASN 223 HB2 0.03 0.07 0.07 -0.04 2.88 3.01 2pnfB1 ASN 223 HB3 0.04 0.00 -0.06 -0.04 2.79 2.72 2pnfB1 ASN 223 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.91 2pnfB1 ASN 223 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.62 2pnfB1 VAL 224 H 0.05 0.31 -0.43 -0.55 8.24 7.62 2pnfB1 VAL 224 HA 0.15 0.07 0.45 -0.75 4.13 4.04 2pnfB1 VAL 224 HB 0.06 0.09 0.06 -0.04 2.12 2.29 2pnfB1 VAL 224 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 2pnfB1 VAL 224 HG23 0.03 0.04 0.01 -0.04 0.95 0.99 2pnfB1 VAL 225 H 0.06 0.37 -0.18 -0.55 8.24 7.94 2pnfB1 VAL 225 HA 0.04 0.03 0.32 -0.75 4.13 3.77 2pnfB1 VAL 225 HB 0.03 0.14 0.08 -0.04 2.12 2.33 2pnfB1 VAL 225 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2pnfB1 VAL 225 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 2pnfB1 LEU 226 H 0.06 0.52 -0.26 -0.55 8.37 8.15 2pnfB1 LEU 226 HA 0.04 0.03 0.22 -0.75 4.35 3.89 2pnfB1 LEU 226 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.57 2pnfB1 LEU 226 HB3 0.07 0.12 0.06 -0.04 1.64 1.85 2pnfB1 LEU 226 HG 0.07 -0.01 -0.33 -0.04 1.64 1.33 2pnfB1 LEU 226 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 2pnfB1 LEU 226 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 2pnfB1 PHE 227 H 0.20 0.44 -0.29 -0.55 8.34 8.14 2pnfB1 PHE 227 HA 0.03 -0.03 0.34 -0.75 4.62 4.20 2pnfB1 PHE 227 HB2 0.02 -0.02 0.06 -0.04 3.15 3.17 2pnfB1 PHE 227 HB3 0.01 0.11 0.15 -0.04 3.06 3.29 2pnfB1 PHE 227 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.17 2pnfB1 PHE 227 HE2 0.02 0.01 -0.17 -0.04 7.38 7.20 2pnfB1 PHE 227 HZ 0.02 0.03 -0.11 -0.04 7.32 7.22 2pnfB1 LEU 228 H 0.01 0.47 -0.25 -0.55 8.37 8.05 2pnfB1 LEU 228 HA -0.53 0.02 0.32 -0.75 4.35 3.41 2pnfB1 LEU 228 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 2pnfB1 LEU 228 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.43 2pnfB1 LEU 228 HG 0.08 0.06 -0.03 -0.04 1.64 1.72 2pnfB1 LEU 228 HD13 0.03 -0.05 -0.19 -0.04 0.93 0.68 2pnfB1 LEU 228 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.65 2pnfB1 CYS 229 H -0.04 0.34 -0.51 -0.55 8.50 7.74 2pnfB1 CYS 229 HA -0.02 0.11 0.64 -0.75 4.58 4.55 2pnfB1 CYS 229 HB2 0.05 0.06 -0.01 -0.04 2.97 3.03 2pnfB1 CYS 229 HB3 0.13 -0.06 0.01 -0.04 2.97 3.01 2pnfB1 SER 230 H -0.08 0.39 -0.36 -0.55 8.46 7.86 2pnfB1 SER 230 HA 0.11 0.18 0.62 -0.75 4.49 4.65 2pnfB1 SER 230 HB2 0.07 -0.13 0.15 -0.04 3.95 4.00 2pnfB1 SER 230 HB3 0.06 0.14 0.04 -0.04 3.93 4.12 2pnfB1 GLU 231 H 0.08 0.16 0.17 -0.55 8.60 8.46 2pnfB1 GLU 231 HA 0.13 0.20 0.51 -0.75 4.29 4.38 2pnfB1 GLU 231 HB2 0.07 -0.02 0.13 -0.04 2.09 2.23 2pnfB1 GLU 231 HB3 0.08 -0.00 0.13 -0.04 1.99 2.15 2pnfB1 GLU 231 HG2 0.09 0.01 0.08 -0.04 2.34 2.48 2pnfB1 GLU 231 HG3 0.06 0.00 0.07 -0.04 2.34 2.43 2pnfB1 LEU 232 H 0.06 0.06 -0.34 -0.55 8.37 7.60 2pnfB1 LEU 232 HA 0.10 0.12 0.53 -0.75 4.35 4.35 2pnfB1 LEU 232 HB2 0.29 0.07 -0.05 -0.04 1.64 1.91 2pnfB1 LEU 232 HB3 0.35 -0.01 0.06 -0.04 1.64 2.00 2pnfB1 LEU 232 HG 0.13 -0.05 -0.01 -0.04 1.64 1.67 2pnfB1 LEU 232 HD13 0.19 0.00 -0.04 -0.04 0.93 1.04 2pnfB1 LEU 232 HD23 0.09 0.01 -0.06 -0.04 0.89 0.90 2pnfB1 ALA 233 H -0.14 0.44 -0.46 -0.55 8.40 7.70 2pnfB1 ALA 233 HA -0.12 0.09 0.76 -0.75 4.34 4.32 2pnfB1 ALA 233 HB3 -0.74 0.05 0.01 -0.04 1.41 0.69 2pnfB1 SER 234 H 0.02 0.26 -0.37 -0.55 8.46 7.83 2pnfB1 SER 234 HA -0.03 0.18 0.27 -0.75 4.49 4.15 2pnfB1 SER 234 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 2pnfB1 SER 234 HB3 0.08 0.04 0.12 -0.04 3.93 4.13 2pnfB1 TYR 235 H 0.13 0.05 -0.36 -0.55 8.29 7.56 2pnfB1 TYR 235 HA -0.02 0.28 0.90 -0.75 4.56 4.97 2pnfB1 TYR 235 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.97 2pnfB1 TYR 235 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 2pnfB1 TYR 235 HD2 0.00 0.05 0.04 -0.04 7.15 7.20 2pnfB1 TYR 235 HE2 0.00 -0.01 0.02 -0.04 6.85 6.81 2pnfB1 ILE 236 H -0.03 0.52 -0.23 -0.55 8.25 7.96 2pnfB1 ILE 236 HA -0.08 0.13 0.85 -0.75 4.18 4.33 2pnfB1 ILE 236 HB -0.07 0.16 0.13 -0.04 1.89 2.06 2pnfB1 ILE 236 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 2pnfB1 ILE 236 HG13 0.07 -0.10 -0.18 -0.04 1.21 0.96 2pnfB1 ILE 236 HG23 -0.00 -0.04 -0.20 -0.04 0.93 0.66 2pnfB1 ILE 236 HD13 0.19 -0.01 -0.05 -0.04 0.88 0.97 2pnfB1 THR 237 H -0.12 0.35 0.15 -0.55 8.28 8.11 2pnfB1 THR 237 HA -0.09 0.08 0.42 -0.75 4.39 4.05 2pnfB1 THR 237 HB -0.13 0.18 -0.17 -0.04 4.32 4.16 2pnfB1 THR 237 HG23 -0.14 0.01 -0.14 -0.04 1.22 0.91 2pnfB1 GLY 238 H -0.06 0.77 0.36 -0.55 8.43 8.94 2pnfB1 GLY 238 HA2 -0.04 0.07 0.29 -0.51 4.01 3.82 2pnfB1 GLY 238 HA3 -0.05 0.07 0.53 -0.51 4.01 4.05 2pnfB1 GLU 239 H -0.02 0.09 -0.09 -0.55 8.60 8.03 2pnfB1 GLU 239 HA 0.02 0.20 0.87 -0.75 4.29 4.63 2pnfB1 GLU 239 HB2 0.00 0.09 -0.13 -0.04 2.09 2.01 2pnfB1 GLU 239 HB3 -0.00 -0.03 -0.12 -0.04 1.99 1.80 2pnfB1 GLU 239 HG2 0.05 -0.00 -0.13 -0.04 2.34 2.22 2pnfB1 GLU 239 HG3 0.03 -0.04 -0.47 -0.04 2.34 1.82 2pnfB1 VAL 240 H 0.04 0.23 0.16 -0.55 8.24 8.12 2pnfB1 VAL 240 HA -0.01 0.20 0.95 -0.75 4.13 4.51 2pnfB1 VAL 240 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2pnfB1 VAL 240 HG13 -0.36 -0.03 -0.33 -0.04 0.97 0.21 2pnfB1 VAL 240 HG23 0.19 0.01 -0.13 -0.04 0.95 0.98 2pnfB1 ILE 241 H -0.05 0.71 0.26 -0.55 8.25 8.62 2pnfB1 ILE 241 HA 0.01 0.20 1.00 -0.75 4.18 4.64 2pnfB1 ILE 241 HB 0.04 -0.02 0.11 -0.04 1.89 1.97 2pnfB1 ILE 241 HG12 0.08 0.05 -0.13 -0.04 1.49 1.45 2pnfB1 ILE 241 HG13 0.07 0.02 -0.22 -0.04 1.21 1.03 2pnfB1 ILE 241 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.76 2pnfB1 ILE 241 HD13 0.26 0.01 -0.09 -0.04 0.88 1.02 2pnfB1 HIS 242 H 0.11 0.24 0.07 -0.55 8.41 8.28 2pnfB1 HIS 242 HA -0.06 0.12 0.64 -0.75 4.63 4.57 2pnfB1 HIS 242 HB2 -0.05 0.03 0.11 -0.04 3.26 3.31 2pnfB1 HIS 242 HB3 -0.04 -0.03 -0.04 -0.04 3.20 3.05 2pnfB1 HIS 242 HD2 -0.09 0.09 -0.04 -0.04 6.97 6.89 2pnfB1 HIS 242 HE1 -2.58 -0.00 -0.08 -0.04 7.75 5.04 2pnfB1 VAL 243 H 0.03 0.56 -0.01 -0.55 8.24 8.27 2pnfB1 VAL 243 HA 0.02 0.16 0.75 -0.75 4.13 4.32 2pnfB1 VAL 243 HB 0.02 -0.08 0.07 -0.04 2.12 2.09 2pnfB1 VAL 243 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2pnfB1 VAL 243 HG23 0.02 0.06 -0.32 -0.04 0.95 0.67 2pnfB1 ASN 244 H 0.02 0.18 0.00 -0.55 8.53 8.18 2pnfB1 ASN 244 HA -0.01 0.12 0.99 -0.75 4.76 5.11 2pnfB1 ASN 244 HB2 -0.10 0.01 0.19 -0.04 2.88 2.94 2pnfB1 ASN 244 HB3 -0.01 0.10 -0.25 -0.04 2.79 2.59 2pnfB1 ASN 244 HD21 0.05 0.58 -0.07 -0.04 7.03 7.55 2pnfB1 ASN 244 HD22 0.10 0.01 -0.12 -0.04 7.74 7.70 2pnfB1 GLY 245 H 0.01 0.13 0.08 -0.55 8.43 8.10 2pnfB1 GLY 245 HA2 0.00 0.11 0.34 -0.51 4.01 3.94 2pnfB1 GLY 245 HA3 0.00 0.13 0.33 -0.51 4.01 3.96 2pnfB1 GLY 246 H -0.02 -0.07 -0.30 -0.55 8.43 7.50 2pnfB1 GLY 246 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 2pnfB1 GLY 246 HA3 -0.03 0.21 0.64 -0.51 4.01 4.32 2pnfB1 MET 247 H -0.04 0.15 -0.15 -0.55 8.47 7.89 2pnfB1 MET 247 HA -0.01 0.30 0.66 -0.75 4.52 4.71 2pnfB1 MET 247 HB2 -0.05 0.06 0.13 -0.04 2.15 2.24 2pnfB1 MET 247 HB3 -0.08 0.05 0.08 -0.04 2.03 2.04 2pnfB1 MET 247 HG2 -0.12 -0.01 0.11 -0.04 2.63 2.57 2pnfB1 MET 247 HG3 -0.05 -0.01 -0.21 -0.04 2.56 2.25 2pnfB1 MET 247 HE3 -0.18 0.01 -0.07 -0.04 2.10 1.82 2pnfB1 PHE 248 H 0.01 0.04 -0.29 -0.55 8.34 7.54 2pnfB1 PHE 248 HA -0.11 0.29 0.43 -0.75 4.62 4.48 2pnfB1 PHE 248 HB2 -0.09 0.11 -0.22 -0.04 3.15 2.91 2pnfB1 PHE 248 HB3 -0.18 -0.12 -0.06 -0.04 3.06 2.66 2pnfB1 PHE 248 HD2 -0.46 -0.00 -0.00 -0.04 7.28 6.78 2pnfB1 PHE 248 HE2 -0.21 0.03 -0.04 -0.04 7.38 7.12 2pnfB1 PHE 248 HZ 0.11 0.04 -0.02 -0.04 7.32 7.41