============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 18 0.900 42.928 0.723 -17.808 -99.200 -91.000 PHE 20 1.000 38.623 7.939 -25.303 -99.200 -91.000 TYR 21 0.840 45.015 5.285 -18.794 -99.200 -91.000 HIS 28 0.900 50.199 13.289 -22.698 -99.200 -91.000 TRP 29 1.040 53.137 9.176 -23.538 -99.200 -91.000 TRP6 29 1.020 52.920 6.875 -22.982 -99.200 -91.000 PHE 36 1.000 53.652 19.468 -28.606 -99.200 -91.000 PHE 37 1.000 54.351 24.395 -26.601 -99.200 -91.000 HIS 40 0.900 52.243 16.837 -24.315 -99.200 -91.000 TYR 47 0.840 46.628 10.904 -19.907 -99.200 -91.000 TYR 49 0.840 39.668 15.872 -15.643 -99.200 -91.000 TYR 66 0.840 28.617 -9.487 -10.536 -99.200 -91.000 PHE 70 1.000 44.319 -7.883 -11.730 -99.200 -91.000 TYR 72 0.840 47.187 -5.453 -18.758 -99.200 -91.000 PHE 75 1.000 41.083 -4.186 -18.999 -99.200 -91.000 PHE 80 1.000 30.457 -2.529 -30.272 -99.200 -91.000 PHE 92 1.000 44.081 11.123 -37.405 -99.200 -91.000 PHE 111 1.000 20.174 6.064 -25.382 -99.200 -91.000 TYR 123 0.840 15.622 4.053 -8.137 -99.200 -91.000 HIS 139 0.900 35.627 15.533 -21.000 -99.200 -91.000 TRP 141 1.040 30.609 21.626 -26.944 -99.200 -91.000 TRP6 141 1.020 31.466 22.581 -24.963 -99.200 -91.000 HIS 143 0.900 38.055 16.169 -27.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pybB1 ASP 11 HA -0.01 -0.01 0.19 -0.75 4.63 4.05 2pybB1 ASP 11 HB2 0.00 -0.04 -0.11 -0.04 2.71 2.52 2pybB1 ASP 11 HB3 -0.01 0.01 0.04 -0.04 2.70 2.69 2pybB1 ASP 12 H 0.02 0.13 0.07 -0.55 8.40 8.07 2pybB1 ASP 12 HA 0.04 -0.07 0.33 -0.75 4.63 4.17 2pybB1 ASP 12 HB2 0.02 -0.00 0.16 -0.04 2.71 2.84 2pybB1 ASP 12 HB3 0.02 0.09 0.12 -0.04 2.70 2.89 2pybB1 LEU 13 H 0.04 0.04 0.18 -0.55 8.37 8.09 2pybB1 LEU 13 HA 0.03 -0.11 0.39 -0.75 4.35 3.90 2pybB1 LEU 13 HB2 0.08 0.19 -0.58 -0.04 1.64 1.29 2pybB1 LEU 13 HB3 0.08 -0.00 0.28 -0.04 1.64 1.96 2pybB1 LEU 13 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2pybB1 LEU 13 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 2pybB1 LEU 13 HD23 -0.01 -0.05 -0.00 -0.04 0.89 0.79 2pybB1 ASP 14 H 0.06 0.01 0.11 -0.55 8.40 8.04 2pybB1 ASP 14 HA 0.18 0.22 0.76 -0.75 4.63 5.03 2pybB1 ASP 14 HB2 0.21 0.17 0.01 -0.04 2.71 3.06 2pybB1 ASP 14 HB3 0.08 -0.05 0.07 -0.04 2.70 2.76 2pybB1 ALA 15 H 0.02 -0.08 0.11 -0.55 8.40 7.90 2pybB1 ALA 15 HA -0.00 0.15 0.33 -0.75 4.34 4.06 2pybB1 ALA 15 HB3 -0.01 0.03 0.16 -0.04 1.41 1.55 2pybB1 ILE 16 H -0.03 0.16 -0.00 -0.55 8.25 7.83 2pybB1 ILE 16 HA -0.04 0.10 0.36 -0.75 4.18 3.85 2pybB1 ILE 16 HB -0.04 0.03 -0.05 -0.04 1.89 1.80 2pybB1 ILE 16 HG12 -0.02 -0.11 0.08 -0.04 1.49 1.39 2pybB1 ILE 16 HG13 -0.03 0.06 -0.06 -0.04 1.21 1.14 2pybB1 ILE 16 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 2pybB1 ILE 16 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.69 2pybB1 GLN 17 H -0.13 0.05 -1.06 -0.55 8.47 6.78 2pybB1 GLN 17 HA -0.23 0.06 0.43 -0.75 4.36 3.86 2pybB1 GLN 17 HB2 -0.43 0.14 0.01 -0.04 2.15 1.83 2pybB1 GLN 17 HB3 -0.70 0.07 0.11 -0.04 2.02 1.46 2pybB1 GLN 17 HG2 -0.60 -0.00 0.07 -0.04 2.40 1.83 2pybB1 GLN 17 HG3 -3.08 0.05 0.07 -0.04 2.39 -0.62 2pybB1 GLN 17 HE21 -0.11 -0.04 0.06 -0.04 6.97 6.84 2pybB1 GLN 17 HE22 -0.19 0.04 0.06 -0.04 7.69 7.56 2pybB1 LEU 18 H -0.11 0.86 0.12 -0.55 8.37 8.70 2pybB1 LEU 18 HA -0.04 0.03 0.46 -0.75 4.35 4.06 2pybB1 LEU 18 HB2 0.00 0.14 0.20 -0.04 1.64 1.94 2pybB1 LEU 18 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2pybB1 LEU 18 HG 0.01 -0.04 0.10 -0.04 1.64 1.67 2pybB1 LEU 18 HD13 0.07 -0.00 0.05 -0.04 0.93 1.00 2pybB1 LEU 18 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2pybB1 LYS 19 H -0.06 0.18 -0.68 -0.55 8.42 7.32 2pybB1 LYS 19 HA -0.01 0.15 0.63 -0.75 4.32 4.33 2pybB1 LYS 19 HB2 -0.03 0.12 0.04 -0.04 1.87 1.96 2pybB1 LYS 19 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.71 2pybB1 LYS 19 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 2pybB1 LYS 19 HG3 -0.02 0.12 -0.04 -0.04 1.46 1.47 2pybB1 LYS 19 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 2pybB1 LYS 19 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 2pybB1 LYS 19 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2pybB1 LYS 19 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2pybB1 LEU 20 H -0.06 0.44 -0.18 -0.55 8.37 8.03 2pybB1 LEU 20 HA -0.00 -0.00 0.49 -0.75 4.35 4.08 2pybB1 LEU 20 HB2 -0.07 0.31 0.27 -0.04 1.64 2.11 2pybB1 LEU 20 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 2pybB1 LEU 20 HG -0.02 0.00 0.09 -0.04 1.64 1.67 2pybB1 LEU 20 HD13 -0.04 0.11 0.05 -0.04 0.93 1.01 2pybB1 LEU 20 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.75 2pybB1 GLN 21 H -0.01 0.34 -0.28 -0.55 8.47 7.97 2pybB1 GLN 21 HA 0.07 0.02 0.35 -0.75 4.36 4.04 2pybB1 GLN 21 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 2pybB1 GLN 21 HB3 0.01 0.04 0.10 -0.04 2.02 2.14 2pybB1 GLN 21 HG2 0.02 0.07 -0.21 -0.04 2.40 2.23 2pybB1 GLN 21 HG3 0.02 -0.06 -0.21 -0.04 2.39 2.11 2pybB1 GLN 21 HE21 0.02 -0.02 0.03 -0.04 6.97 6.95 2pybB1 GLN 21 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 2pybB1 GLU 22 H 0.02 0.16 -0.73 -0.55 8.60 7.51 2pybB1 GLU 22 HA 0.05 0.10 0.39 -0.75 4.29 4.08 2pybB1 GLU 22 HB2 0.02 0.38 0.26 -0.04 2.09 2.70 2pybB1 GLU 22 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 2pybB1 GLU 22 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2pybB1 GLU 22 HG3 -0.01 -0.01 0.23 -0.04 2.34 2.51 2pybB1 LEU 23 H 0.04 0.39 -0.03 -0.55 8.37 8.23 2pybB1 LEU 23 HA 0.06 0.01 0.55 -0.75 4.35 4.22 2pybB1 LEU 23 HB2 0.04 -0.00 0.11 -0.04 1.64 1.74 2pybB1 LEU 23 HB3 0.03 0.09 0.16 -0.04 1.64 1.88 2pybB1 LEU 23 HG 0.04 -0.04 -0.08 -0.04 1.64 1.52 2pybB1 LEU 23 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2pybB1 LEU 23 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2pybB1 LEU 24 H 0.06 1.23 0.20 -0.55 8.37 9.31 2pybB1 LEU 24 HA 0.07 -0.02 0.31 -0.75 4.35 3.95 2pybB1 LEU 24 HB2 0.08 0.02 -0.01 -0.04 1.64 1.68 2pybB1 LEU 24 HB3 0.13 -0.05 0.11 -0.04 1.64 1.78 2pybB1 LEU 24 HG 0.19 -0.01 0.06 -0.04 1.64 1.83 2pybB1 LEU 24 HD13 0.11 -0.00 -0.03 -0.04 0.93 0.96 2pybB1 LEU 24 HD23 0.36 0.02 -0.18 -0.04 0.89 1.05 2pybB1 ALA 25 H 0.16 0.34 -0.83 -0.55 8.40 7.52 2pybB1 ALA 25 HA 0.53 0.05 0.60 -0.75 4.34 4.77 2pybB1 ALA 25 HB3 0.24 0.04 0.14 -0.04 1.41 1.79 2pybB1 SER 26 H 0.11 0.44 0.06 -0.55 8.46 8.53 2pybB1 SER 26 HA 0.10 0.07 0.55 -0.75 4.49 4.46 2pybB1 SER 26 HB2 0.07 0.06 0.12 -0.04 3.95 4.15 2pybB1 SER 26 HB3 0.07 -0.04 0.12 -0.04 3.93 4.04 2pybB1 LEU 27 H 0.05 0.45 -0.46 -0.55 8.37 7.87 2pybB1 LEU 27 HA 0.10 0.06 0.57 -0.75 4.35 4.33 2pybB1 LEU 27 HB2 0.01 0.22 0.00 -0.04 1.64 1.83 2pybB1 LEU 27 HB3 -0.08 0.03 -0.06 -0.04 1.64 1.50 2pybB1 LEU 27 HG 0.04 -0.00 -0.02 -0.04 1.64 1.61 2pybB1 LEU 27 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 2pybB1 LEU 27 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 2pybB1 HIS 28 H -0.06 0.40 -0.10 -0.55 8.41 8.10 2pybB1 HIS 28 HA -0.02 0.08 0.51 -0.75 4.63 4.45 2pybB1 HIS 28 HB2 -0.75 0.18 0.18 -0.04 3.26 2.84 2pybB1 HIS 28 HB3 -0.58 -0.00 0.02 -0.04 3.20 2.60 2pybB1 HIS 28 HD2 -0.21 0.07 0.03 -0.04 6.97 6.82 2pybB1 HIS 28 HE1 -0.31 0.00 0.02 -0.04 7.75 7.41 2pybB1 ILE 29 H 0.08 0.14 -0.71 -0.55 8.25 7.22 2pybB1 ILE 29 HA 0.06 0.11 0.55 -0.75 4.18 4.15 2pybB1 ILE 29 HB 0.10 0.04 0.02 -0.04 1.89 2.01 2pybB1 ILE 29 HG12 0.09 -0.07 -0.11 -0.04 1.49 1.36 2pybB1 ILE 29 HG13 0.10 0.23 0.00 -0.04 1.21 1.50 2pybB1 ILE 29 HG23 0.08 0.07 -0.34 -0.04 0.93 0.70 2pybB1 ILE 29 HD13 0.11 0.01 -0.05 -0.04 0.88 0.91 2pybB1 PHE 30 H 0.22 0.32 -0.18 -0.55 8.34 8.15 2pybB1 PHE 30 HA -0.02 0.05 0.44 -0.75 4.62 4.34 2pybB1 PHE 30 HB2 0.00 0.09 0.12 -0.04 3.15 3.32 2pybB1 PHE 30 HB3 0.02 0.12 0.13 -0.04 3.06 3.29 2pybB1 PHE 30 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 2pybB1 PHE 30 HE2 -0.06 0.04 -0.09 -0.04 7.38 7.24 2pybB1 PHE 30 HZ -0.13 0.09 -0.02 -0.04 7.32 7.21 2pybB1 TYR 31 H 0.18 0.19 -0.49 -0.55 8.29 7.62 2pybB1 TYR 31 HA -0.17 0.03 0.36 -0.75 4.56 4.02 2pybB1 TYR 31 HB2 -0.10 0.14 0.11 -0.04 3.06 3.17 2pybB1 TYR 31 HB3 0.06 0.11 0.14 -0.04 2.98 3.24 2pybB1 TYR 31 HD2 0.07 0.00 0.03 -0.04 7.15 7.21 2pybB1 TYR 31 HE2 -0.01 0.08 -0.02 -0.04 6.85 6.86 2pybB1 SER 32 H -0.01 0.43 -0.14 -0.55 8.46 8.19 2pybB1 SER 32 HA -0.65 0.02 0.31 -0.75 4.49 3.42 2pybB1 SER 32 HB2 -0.07 0.08 0.06 -0.04 3.95 3.97 2pybB1 SER 32 HB3 -0.16 0.02 0.03 -0.04 3.93 3.78 2pybB1 ASN 33 H -0.15 0.26 -0.73 -0.55 8.53 7.36 2pybB1 ASN 33 HA -0.10 0.09 0.56 -0.75 4.76 4.56 2pybB1 ASN 33 HB2 -0.06 0.05 0.11 -0.04 2.88 2.95 2pybB1 ASN 33 HB3 -0.03 -0.07 0.04 -0.04 2.79 2.69 2pybB1 ASN 33 HD21 0.01 -0.08 0.03 -0.04 7.03 6.95 2pybB1 ASN 33 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 2pybB1 LEU 34 H -0.35 0.59 -0.12 -0.55 8.37 7.95 2pybB1 LEU 34 HA -0.25 -0.02 0.45 -0.75 4.35 3.78 2pybB1 LEU 34 HB2 -0.39 0.43 0.37 -0.04 1.64 2.01 2pybB1 LEU 34 HB3 -0.12 -0.09 0.09 -0.04 1.64 1.48 2pybB1 LEU 34 HG -1.12 0.18 0.15 -0.04 1.64 0.81 2pybB1 LEU 34 HD13 -0.42 -0.05 -0.09 -0.04 0.93 0.33 2pybB1 LEU 34 HD23 -0.44 -0.02 0.09 -0.04 0.89 0.48 2pybB1 ARG 35 H -0.66 0.45 -0.14 -0.55 8.46 7.55 2pybB1 ARG 35 HA -0.84 0.03 0.36 -0.75 4.34 3.13 2pybB1 ARG 35 HB2 -1.00 0.03 0.01 -0.04 1.90 0.89 2pybB1 ARG 35 HB3 -1.85 0.01 0.11 -0.04 1.80 0.03 2pybB1 ARG 35 HG2 -1.79 -0.01 -0.02 -0.04 1.67 -0.19 2pybB1 ARG 35 HG3 -1.58 0.04 -0.03 -0.04 1.67 0.06 2pybB1 ARG 35 HD2 -1.35 0.00 -0.07 -0.04 3.22 1.77 2pybB1 ARG 35 HD3 -1.29 -0.03 -0.11 -0.04 3.22 1.75 2pybB1 GLY 36 H -0.29 0.18 -1.35 -0.55 8.43 6.43 2pybB1 GLY 36 HA2 -0.01 0.12 0.87 -0.51 4.01 4.48 2pybB1 GLY 36 HA3 -0.07 0.10 0.32 -0.51 4.01 3.84 2pybB1 ILE 37 H -0.10 0.48 0.25 -0.55 8.25 8.34 2pybB1 ILE 37 HA 0.05 0.02 0.46 -0.75 4.18 3.96 2pybB1 ILE 37 HB -0.03 0.08 0.29 -0.04 1.89 2.19 2pybB1 ILE 37 HG12 0.06 -0.01 0.07 -0.04 1.49 1.57 2pybB1 ILE 37 HG13 -0.02 0.12 0.03 -0.04 1.21 1.30 2pybB1 ILE 37 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.91 2pybB1 ILE 37 HD13 -0.03 -0.03 0.00 -0.04 0.88 0.79 2pybB1 HIS 38 H 0.01 0.71 0.07 -0.55 8.41 8.65 2pybB1 HIS 38 HA 0.08 0.03 0.31 -0.75 4.63 4.30 2pybB1 HIS 38 HB2 -0.02 -0.04 -0.00 -0.04 3.26 3.17 2pybB1 HIS 38 HB3 -0.34 -0.06 0.01 -0.04 3.20 2.77 2pybB1 HIS 38 HD2 -0.17 -0.08 0.09 -0.04 6.97 6.78 2pybB1 HIS 38 HE1 0.15 -0.03 -0.01 -0.04 7.75 7.81 2pybB1 TRP 39 H 0.11 0.11 -0.67 -0.55 7.97 6.97 2pybB1 TRP 39 HA -0.05 0.18 0.86 -0.75 4.62 4.86 2pybB1 TRP 39 HB2 0.00 0.06 0.11 -0.04 3.23 3.36 2pybB1 TRP 39 HB3 -0.00 -0.04 0.01 -0.04 3.23 3.16 2pybB1 TRP 39 HD1 0.05 0.07 -0.15 -0.04 7.22 7.15 2pybB1 TRP 39 HE1 0.15 -0.05 -0.03 -0.04 10.20 10.23 2pybB1 TRP 39 HE3 -0.03 -0.03 0.09 -0.04 7.59 7.57 2pybB1 TRP 39 HZ2 -0.03 -0.05 0.00 -0.04 7.44 7.33 2pybB1 TRP 39 HZ3 -0.06 -0.06 0.01 -0.04 7.13 6.98 2pybB1 TRP 39 HH2 -0.06 -0.06 0.00 -0.04 7.19 7.03 2pybB1 ASN 40 H 0.18 0.40 -0.01 -0.55 8.53 8.55 2pybB1 ASN 40 HA 0.09 0.16 0.74 -0.75 4.76 4.99 2pybB1 ASN 40 HB2 0.09 0.00 -0.04 -0.04 2.88 2.89 2pybB1 ASN 40 HB3 0.07 -0.03 -0.01 -0.04 2.79 2.77 2pybB1 ASN 40 HD21 0.13 -0.07 0.02 -0.04 7.03 7.07 2pybB1 ASN 40 HD22 0.09 0.02 -0.02 -0.04 7.74 7.79 2pybB1 ILE 41 H 0.10 0.44 -0.02 -0.55 8.25 8.22 2pybB1 ILE 41 HA 0.06 -0.12 0.26 -0.75 4.18 3.63 2pybB1 ILE 41 HB 0.15 -0.18 -0.19 -0.04 1.89 1.63 2pybB1 ILE 41 HG12 0.10 0.26 -0.05 -0.04 1.49 1.76 2pybB1 ILE 41 HG13 0.15 0.01 -0.28 -0.04 1.21 1.04 2pybB1 ILE 41 HG23 0.06 0.05 0.02 -0.04 0.93 1.02 2pybB1 ILE 41 HD13 0.09 0.02 -0.10 -0.04 0.88 0.84 2pybB1 LYS 42 H 0.03 -0.01 -0.05 -0.55 8.42 7.84 2pybB1 LYS 42 HA -0.09 0.11 0.57 -0.75 4.32 4.15 2pybB1 LYS 42 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.86 2pybB1 LYS 42 HB3 -0.09 -0.06 0.13 -0.04 1.79 1.72 2pybB1 LYS 42 HG2 -0.14 -0.08 0.10 -0.04 1.46 1.31 2pybB1 LYS 42 HG3 -0.02 0.65 -0.45 -0.04 1.46 1.60 2pybB1 LYS 42 HD2 -0.06 -0.11 0.01 -0.04 1.69 1.49 2pybB1 LYS 42 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 2pybB1 LYS 42 HE2 0.00 0.31 -0.07 -0.04 2.99 3.19 2pybB1 LYS 42 HE3 -0.01 -0.12 -0.05 -0.04 2.99 2.76 2pybB1 ASP 43 H 0.09 0.24 0.11 -0.55 8.40 8.29 2pybB1 ASP 43 HA -0.03 0.24 0.84 -0.75 4.63 4.92 2pybB1 ASP 43 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 2pybB1 ASP 43 HB3 0.02 -0.17 0.01 -0.04 2.70 2.52 2pybB1 THR 44 H -0.01 0.15 0.19 -0.55 8.28 8.05 2pybB1 THR 44 HA -0.00 0.18 0.49 -0.75 4.39 4.30 2pybB1 THR 44 HB 0.00 -0.04 0.14 -0.04 4.32 4.38 2pybB1 THR 44 HG23 0.01 0.03 -0.00 -0.04 1.22 1.21 2pybB1 ASN 45 H 0.02 0.07 0.05 -0.55 8.53 8.12 2pybB1 ASN 45 HA 0.05 0.13 0.37 -0.75 4.76 4.55 2pybB1 ASN 45 HB2 0.01 -0.03 -0.02 -0.04 2.88 2.79 2pybB1 ASN 45 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 2pybB1 ASN 45 HD21 -0.02 0.09 0.06 -0.04 7.03 7.11 2pybB1 ASN 45 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 2pybB1 PHE 46 H 0.10 -0.06 -0.67 -0.55 8.34 7.16 2pybB1 PHE 46 HA -0.07 -0.03 0.14 -0.75 4.62 3.91 2pybB1 PHE 46 HB2 -0.18 0.39 0.04 -0.04 3.15 3.37 2pybB1 PHE 46 HB3 -0.31 -0.04 0.01 -0.04 3.06 2.68 2pybB1 PHE 46 HD2 -0.76 -0.13 -0.08 -0.04 7.28 6.26 2pybB1 PHE 46 HE2 -0.40 0.12 -0.09 -0.04 7.38 6.97 2pybB1 PHE 46 HZ -0.49 0.05 -0.06 -0.04 7.32 6.78 2pybB1 PHE 47 H 0.00 0.22 0.16 -0.55 8.34 8.17 2pybB1 PHE 47 HA -0.28 0.06 0.40 -0.75 4.62 4.04 2pybB1 PHE 47 HB2 0.05 0.08 0.20 -0.04 3.15 3.43 2pybB1 PHE 47 HB3 0.01 0.00 0.01 -0.04 3.06 3.04 2pybB1 PHE 47 HD2 0.09 0.02 0.07 -0.04 7.28 7.42 2pybB1 PHE 47 HE2 0.12 0.01 0.02 -0.04 7.38 7.50 2pybB1 PHE 47 HZ 0.09 0.01 0.02 -0.04 7.32 7.39 2pybB1 VAL 48 H 0.09 0.41 -0.19 -0.55 8.24 8.01 2pybB1 VAL 48 HA 0.00 0.10 0.64 -0.75 4.13 4.12 2pybB1 VAL 48 HB 0.01 0.01 0.09 -0.04 2.12 2.19 2pybB1 VAL 48 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 2pybB1 VAL 48 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2pybB1 ILE 49 H -0.03 0.11 -0.22 -0.55 8.25 7.55 2pybB1 ILE 49 HA -0.05 0.02 0.33 -0.75 4.18 3.72 2pybB1 ILE 49 HB -0.03 -0.04 0.01 -0.04 1.89 1.79 2pybB1 ILE 49 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 2pybB1 ILE 49 HG13 0.00 0.03 0.14 -0.04 1.21 1.33 2pybB1 ILE 49 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.59 2pybB1 ILE 49 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 2pybB1 HIS 50 H -0.09 0.16 -1.14 -0.55 8.41 6.79 2pybB1 HIS 50 HA -0.13 0.14 0.71 -0.75 4.63 4.59 2pybB1 HIS 50 HB2 -0.95 -0.04 -0.21 -0.04 3.26 2.01 2pybB1 HIS 50 HB3 -0.47 0.09 -0.07 -0.04 3.20 2.71 2pybB1 HIS 50 HD2 -0.06 -0.03 -0.06 -0.04 6.97 6.77 2pybB1 HIS 50 HE1 -0.45 0.09 0.06 -0.04 7.75 7.41 2pybB1 LYS 51 H -0.06 0.36 0.07 -0.55 8.42 8.22 2pybB1 LYS 51 HA -0.15 0.10 0.66 -0.75 4.32 4.18 2pybB1 LYS 51 HB2 -0.06 0.05 0.31 -0.04 1.87 2.13 2pybB1 LYS 51 HB3 -0.07 -0.05 0.09 -0.04 1.79 1.71 2pybB1 LYS 51 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.43 2pybB1 LYS 51 HG3 0.01 0.14 0.15 -0.04 1.46 1.72 2pybB1 LYS 51 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 2pybB1 LYS 51 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 2pybB1 LYS 51 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 2pybB1 LYS 51 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.95 2pybB1 LYS 52 H -0.09 0.70 0.17 -0.55 8.42 8.64 2pybB1 LYS 52 HA -0.18 0.06 0.37 -0.75 4.32 3.82 2pybB1 LYS 52 HB2 -0.12 0.02 0.03 -0.04 1.87 1.76 2pybB1 LYS 52 HB3 -0.09 0.00 -0.02 -0.04 1.79 1.64 2pybB1 LYS 52 HG2 -0.16 0.02 -0.08 -0.04 1.46 1.19 2pybB1 LYS 52 HG3 -0.06 0.01 -0.27 -0.04 1.46 1.10 2pybB1 LYS 52 HD2 -0.18 -0.05 0.04 -0.04 1.69 1.46 2pybB1 LYS 52 HD3 -0.14 0.01 -0.02 -0.04 1.68 1.50 2pybB1 LYS 52 HE2 -0.13 0.02 -0.04 -0.04 2.99 2.79 2pybB1 LYS 52 HE3 0.07 0.00 -0.02 -0.04 2.99 2.99 2pybB1 THR 53 H -0.09 0.23 -0.51 -0.55 8.28 7.36 2pybB1 THR 53 HA -0.10 0.11 0.57 -0.75 4.39 4.21 2pybB1 THR 53 HB 0.08 0.09 0.00 -0.04 4.32 4.45 2pybB1 THR 53 HG23 -0.01 -0.04 0.03 -0.04 1.22 1.16 2pybB1 GLN 54 H -0.29 0.26 -0.35 -0.55 8.47 7.54 2pybB1 GLN 54 HA -1.91 0.02 0.37 -0.75 4.36 2.09 2pybB1 GLN 54 HB2 -0.79 0.13 0.15 -0.04 2.15 1.60 2pybB1 GLN 54 HB3 -0.40 0.29 0.20 -0.04 2.02 2.07 2pybB1 GLN 54 HG2 -0.44 -0.04 -0.25 -0.04 2.40 1.62 2pybB1 GLN 54 HG3 -0.60 -0.05 0.02 -0.04 2.39 1.72 2pybB1 GLN 54 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 2pybB1 GLN 54 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.54 2pybB1 LYS 55 H -0.37 0.41 -0.24 -0.55 8.42 7.67 2pybB1 LYS 55 HA -0.31 0.03 0.35 -0.75 4.32 3.64 2pybB1 LYS 55 HB2 -0.26 0.14 0.05 -0.04 1.87 1.76 2pybB1 LYS 55 HB3 -0.32 0.11 0.01 -0.04 1.79 1.55 2pybB1 LYS 55 HG2 -0.75 -0.02 0.07 -0.04 1.46 0.72 2pybB1 LYS 55 HG3 -0.32 -0.01 0.05 -0.04 1.46 1.13 2pybB1 LYS 55 HD2 -0.18 -0.01 -0.01 -0.04 1.69 1.45 2pybB1 LYS 55 HD3 -0.16 -0.01 -0.05 -0.04 1.68 1.42 2pybB1 LYS 55 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.78 2pybB1 LYS 55 HE3 -0.18 -0.03 -0.02 -0.04 2.99 2.72 2pybB1 LEU 56 H -0.42 0.32 -0.96 -0.55 8.37 6.76 2pybB1 LEU 56 HA -0.35 0.15 0.80 -0.75 4.35 4.21 2pybB1 LEU 56 HB2 -0.23 0.19 0.23 -0.04 1.64 1.78 2pybB1 LEU 56 HB3 -0.23 -0.03 0.11 -0.04 1.64 1.45 2pybB1 LEU 56 HG -0.32 0.03 0.03 -0.04 1.64 1.34 2pybB1 LEU 56 HD13 -0.16 0.01 0.06 -0.04 0.93 0.79 2pybB1 LEU 56 HD23 -0.17 -0.03 -0.00 -0.04 0.89 0.64 2pybB1 TYR 57 H -0.23 0.58 0.16 -0.55 8.29 8.25 2pybB1 TYR 57 HA -0.04 0.03 0.43 -0.75 4.56 4.22 2pybB1 TYR 57 HB2 -0.21 0.01 0.13 -0.04 3.06 2.94 2pybB1 TYR 57 HB3 -0.32 0.01 0.14 -0.04 2.98 2.77 2pybB1 TYR 57 HD2 -0.17 -0.03 -0.69 -0.04 7.15 6.22 2pybB1 TYR 57 HE2 -0.58 -0.00 -0.09 -0.04 6.85 6.13 2pybB1 GLU 58 H -0.22 0.23 -0.63 -0.55 8.60 7.44 2pybB1 GLU 58 HA 0.24 0.10 0.59 -0.75 4.29 4.46 2pybB1 GLU 58 HB2 -0.33 0.45 0.14 -0.04 2.09 2.31 2pybB1 GLU 58 HB3 0.16 -0.01 -0.05 -0.04 1.99 2.05 2pybB1 GLU 58 HG2 0.07 -0.05 -0.05 -0.04 2.34 2.28 2pybB1 GLU 58 HG3 0.08 -0.02 0.05 -0.04 2.34 2.41 2pybB1 TYR 59 H 0.22 0.24 -0.40 -0.55 8.29 7.80 2pybB1 TYR 59 HA 0.00 0.08 0.65 -0.75 4.56 4.54 2pybB1 TYR 59 HB2 -0.08 0.18 0.23 -0.04 3.06 3.36 2pybB1 TYR 59 HB3 0.06 -0.07 0.06 -0.04 2.98 2.98 2pybB1 TYR 59 HD2 0.03 -0.16 -0.11 -0.04 7.15 6.87 2pybB1 TYR 59 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.77 2pybB1 ILE 60 H 0.13 0.48 0.01 -0.55 8.25 8.32 2pybB1 ILE 60 HA 0.09 0.12 0.81 -0.75 4.18 4.45 2pybB1 ILE 60 HB 0.13 -0.04 0.10 -0.04 1.89 2.04 2pybB1 ILE 60 HG12 0.08 -0.01 -0.13 -0.04 1.49 1.39 2pybB1 ILE 60 HG13 0.12 0.13 0.17 -0.04 1.21 1.59 2pybB1 ILE 60 HG23 0.20 0.02 -0.04 -0.04 0.93 1.07 2pybB1 ILE 60 HD13 0.20 0.02 -0.26 -0.04 0.88 0.80 2pybB1 GLU 61 H 0.07 0.10 -0.83 -0.55 8.60 7.40 2pybB1 GLU 61 HA -0.27 0.09 0.50 -0.75 4.29 3.86 2pybB1 GLU 61 HB2 0.04 0.22 0.18 -0.04 2.09 2.49 2pybB1 GLU 61 HB3 0.04 0.29 0.07 -0.04 1.99 2.36 2pybB1 GLU 61 HG2 -0.05 -0.02 -0.23 -0.04 2.34 2.00 2pybB1 GLU 61 HG3 -0.17 -0.08 -0.01 -0.04 2.34 2.04 2pybB1 LYS 62 H -0.03 0.24 -0.23 -0.55 8.42 7.84 2pybB1 LYS 62 HA -0.06 0.08 0.48 -0.75 4.32 4.07 2pybB1 LYS 62 HB2 -0.08 0.12 0.08 -0.04 1.87 1.94 2pybB1 LYS 62 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.70 2pybB1 LYS 62 HG2 -0.07 -0.02 0.04 -0.04 1.46 1.37 2pybB1 LYS 62 HG3 -0.07 0.05 0.06 -0.04 1.46 1.45 2pybB1 LYS 62 HD2 -0.16 0.00 0.02 -0.04 1.69 1.51 2pybB1 LYS 62 HD3 -0.29 0.05 0.08 -0.04 1.68 1.48 2pybB1 LYS 62 HE2 -0.14 -0.01 0.01 -0.04 2.99 2.81 2pybB1 LYS 62 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.83 2pybB1 ILE 63 H -0.02 0.15 -0.60 -0.55 8.25 7.23 2pybB1 ILE 63 HA -0.00 0.08 0.52 -0.75 4.18 4.02 2pybB1 ILE 63 HB 0.03 0.07 0.08 -0.04 1.89 2.02 2pybB1 ILE 63 HG12 0.06 0.45 0.22 -0.04 1.49 2.17 2pybB1 ILE 63 HG13 0.08 -0.04 0.07 -0.04 1.21 1.28 2pybB1 ILE 63 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 2pybB1 ILE 63 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2pybB1 ILE 64 H -0.09 0.29 -0.51 -0.55 8.25 7.39 2pybB1 ILE 64 HA -0.07 0.03 0.42 -0.75 4.18 3.81 2pybB1 ILE 64 HB -0.27 0.20 0.14 -0.04 1.89 1.92 2pybB1 ILE 64 HG12 -0.18 -0.10 -0.03 -0.04 1.49 1.13 2pybB1 ILE 64 HG13 -0.17 0.38 0.09 -0.04 1.21 1.47 2pybB1 ILE 64 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.41 2pybB1 ILE 64 HD13 -0.76 0.00 -0.19 -0.04 0.88 -0.11 2pybB1 ASP 65 H -0.07 0.31 -0.21 -0.55 8.40 7.89 2pybB1 ASP 65 HA -0.01 0.12 0.55 -0.75 4.63 4.53 2pybB1 ASP 65 HB2 -0.04 0.05 0.08 -0.04 2.71 2.76 2pybB1 ASP 65 HB3 -0.04 0.04 0.14 -0.04 2.70 2.80 2pybB1 ILE 66 H -0.02 0.42 -0.11 -0.55 8.25 7.99 2pybB1 ILE 66 HA -0.00 0.06 0.38 -0.75 4.18 3.87 2pybB1 ILE 66 HB -0.00 -0.01 -0.02 -0.04 1.89 1.82 2pybB1 ILE 66 HG12 -0.02 0.10 0.17 -0.04 1.49 1.71 2pybB1 ILE 66 HG13 -0.00 0.02 0.02 -0.04 1.21 1.21 2pybB1 ILE 66 HG23 -0.01 0.02 0.06 -0.04 0.93 0.95 2pybB1 ILE 66 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 2pybB1 VAL 67 H -0.00 0.51 -0.26 -0.55 8.24 7.93 2pybB1 VAL 67 HA 0.01 -0.03 0.35 -0.75 4.13 3.71 2pybB1 VAL 67 HB 0.00 0.15 0.16 -0.04 2.12 2.38 2pybB1 VAL 67 HG13 0.02 -0.04 -0.13 -0.04 0.97 0.79 2pybB1 VAL 67 HG23 0.01 -0.02 0.07 -0.04 0.95 0.97 2pybB1 ALA 68 H 0.01 0.29 -0.75 -0.55 8.40 7.41 2pybB1 ALA 68 HA 0.05 -0.03 0.51 -0.75 4.34 4.11 2pybB1 ALA 68 HB3 0.05 0.08 0.17 -0.04 1.41 1.67 2pybB1 GLU 69 H 0.02 0.44 -0.06 -0.55 8.60 8.45 2pybB1 GLU 69 HA 0.03 -0.00 0.48 -0.75 4.29 4.04 2pybB1 GLU 69 HB2 0.01 0.04 0.16 -0.04 2.09 2.25 2pybB1 GLU 69 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2pybB1 GLU 69 HG2 0.01 -0.02 0.00 -0.04 2.34 2.30 2pybB1 GLU 69 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 2pybB1 ARG 70 H 0.01 0.41 -0.38 -0.55 8.46 7.95 2pybB1 ARG 70 HA 0.01 0.05 0.44 -0.75 4.34 4.09 2pybB1 ARG 70 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 2pybB1 ARG 70 HB3 -0.00 0.22 0.13 -0.04 1.80 2.12 2pybB1 ARG 70 HG2 -0.02 -0.03 -0.07 -0.04 1.67 1.51 2pybB1 ARG 70 HG3 -0.02 -0.00 -0.30 -0.04 1.67 1.31 2pybB1 ARG 70 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2pybB1 ARG 70 HD3 -0.01 -0.11 -0.01 -0.04 3.22 3.05 2pybB1 SER 71 H 0.02 0.30 -0.25 -0.55 8.46 7.97 2pybB1 SER 71 HA -0.02 -0.05 0.39 -0.75 4.49 4.06 2pybB1 SER 71 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 2pybB1 SER 71 HB3 0.05 0.50 0.26 -0.04 3.93 4.69 2pybB1 ARG 72 H 0.05 0.21 -0.06 -0.55 8.46 8.10 2pybB1 ARG 72 HA 0.07 0.34 0.21 -0.75 4.34 4.21 2pybB1 ARG 72 HB2 0.04 -0.02 0.08 -0.04 1.90 1.94 2pybB1 ARG 72 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 2pybB1 ARG 72 HG2 0.06 -0.06 0.15 -0.04 1.67 1.78 2pybB1 ARG 72 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 2pybB1 ARG 72 HD2 0.04 -0.06 0.05 -0.04 3.22 3.21 2pybB1 ARG 72 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 2pybB1 MET 73 H 0.03 0.20 -0.88 -0.55 8.47 7.27 2pybB1 MET 73 HA 0.02 -0.04 0.35 -0.75 4.52 4.10 2pybB1 MET 73 HB2 0.02 0.30 0.22 -0.04 2.15 2.65 2pybB1 MET 73 HB3 0.02 -0.12 -0.02 -0.04 2.03 1.86 2pybB1 MET 73 HG2 0.02 0.54 0.22 -0.04 2.63 3.36 2pybB1 MET 73 HG3 0.01 -0.16 0.03 -0.04 2.56 2.40 2pybB1 MET 73 HE3 0.01 -0.03 -0.06 -0.04 2.10 1.98 2pybB1 LEU 74 H 0.05 0.41 -0.00 -0.55 8.37 8.27 2pybB1 LEU 74 HA 0.05 0.00 0.51 -0.75 4.35 4.15 2pybB1 LEU 74 HB2 0.16 -0.26 0.30 -0.04 1.64 1.80 2pybB1 LEU 74 HB3 0.09 -0.01 0.12 -0.04 1.64 1.80 2pybB1 LEU 74 HG 0.01 0.35 0.20 -0.04 1.64 2.16 2pybB1 LEU 74 HD13 -0.07 -0.05 0.04 -0.04 0.93 0.82 2pybB1 LEU 74 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.82 2pybB1 GLY 75 H 0.21 -0.25 0.19 -0.55 8.43 8.03 2pybB1 GLY 75 HA2 0.04 0.17 0.45 -0.51 4.01 4.16 2pybB1 GLY 75 HA3 0.04 -0.01 0.27 -0.51 4.01 3.80 2pybB1 TYR 76 H 0.43 -0.16 0.14 -0.55 8.29 8.16 2pybB1 TYR 76 HA 0.00 0.07 0.37 -0.75 4.56 4.26 2pybB1 TYR 76 HB2 0.01 -0.01 0.04 -0.04 3.06 3.06 2pybB1 TYR 76 HB3 0.01 -0.01 -0.11 -0.04 2.98 2.83 2pybB1 TYR 76 HD2 0.00 -0.07 0.05 -0.04 7.15 7.09 2pybB1 TYR 76 HE2 -0.00 0.09 -0.01 -0.04 6.85 6.89 2pybB1 ASP 77 H 0.06 0.15 0.10 -0.55 8.40 8.17 2pybB1 ASP 77 HA 0.07 0.14 0.87 -0.75 4.63 4.96 2pybB1 ASP 77 HB2 0.01 -0.06 0.19 -0.04 2.71 2.81 2pybB1 ASP 77 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 2pybB1 SER 78 H 0.08 0.15 0.06 -0.55 8.46 8.21 2pybB1 SER 78 HA 0.08 -0.03 0.32 -0.75 4.49 4.12 2pybB1 SER 78 HB2 0.08 0.09 0.18 -0.04 3.95 4.26 2pybB1 SER 78 HB3 0.09 -0.01 0.06 -0.04 3.93 4.03 2pybB1 GLU 79 H 0.06 0.10 0.21 -0.55 8.60 8.41 2pybB1 GLU 79 HA -0.06 0.18 0.84 -0.75 4.29 4.49 2pybB1 GLU 79 HB2 -0.11 0.08 0.08 -0.04 2.09 2.10 2pybB1 GLU 79 HB3 -0.11 0.04 0.09 -0.04 1.99 1.97 2pybB1 GLU 79 HG2 -0.43 0.15 -0.00 -0.04 2.34 2.02 2pybB1 GLU 79 HG3 -0.44 -0.77 0.28 -0.04 2.34 1.36 2pybB1 PHE 80 H -0.51 -0.17 0.24 -0.55 8.34 7.35 2pybB1 PHE 80 HA 0.06 0.17 0.53 -0.75 4.62 4.63 2pybB1 PHE 80 HB2 -0.02 0.01 0.10 -0.04 3.15 3.20 2pybB1 PHE 80 HB3 0.01 0.11 -0.18 -0.04 3.06 2.96 2pybB1 PHE 80 HD2 -0.09 0.03 -0.20 -0.04 7.28 6.98 2pybB1 PHE 80 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.28 2pybB1 PHE 80 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 2pybB1 ARG 81 H -0.66 -0.15 0.19 -0.55 8.46 7.29 2pybB1 ARG 81 HA -0.58 0.14 0.56 -0.75 4.34 3.72 2pybB1 ARG 81 HB2 -0.48 0.02 0.16 -0.04 1.90 1.57 2pybB1 ARG 81 HB3 -0.33 -0.18 -0.02 -0.04 1.80 1.23 2pybB1 ARG 81 HG2 -0.35 0.04 0.11 -0.04 1.67 1.43 2pybB1 ARG 81 HG3 -0.58 0.05 0.07 -0.04 1.67 1.18 2pybB1 ARG 81 HD2 -0.18 -0.11 0.04 -0.04 3.22 2.94 2pybB1 ARG 81 HD3 -0.17 0.08 0.04 -0.04 3.22 3.12 2pybB1 TYR 82 H -0.25 0.15 0.21 -0.55 8.29 7.85 2pybB1 TYR 82 HA 0.25 0.21 0.56 -0.75 4.56 4.83 2pybB1 TYR 82 HB2 0.05 -0.01 0.09 -0.04 3.06 3.15 2pybB1 TYR 82 HB3 0.12 0.03 0.04 -0.04 2.98 3.13 2pybB1 TYR 82 HD2 0.18 -0.02 0.03 -0.04 7.15 7.29 2pybB1 TYR 82 HE2 0.06 0.01 0.01 -0.04 6.85 6.89 2pybB1 SER 83 H -0.00 0.08 0.05 -0.55 8.46 8.04 2pybB1 SER 83 HA 0.05 0.13 0.39 -0.75 4.49 4.30 2pybB1 SER 83 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 2pybB1 SER 83 HB3 -0.07 -0.06 0.06 -0.04 3.93 3.82 2pybB1 GLU 84 H -0.21 0.02 -0.63 -0.55 8.60 7.23 2pybB1 GLU 84 HA -0.07 0.17 0.49 -0.75 4.29 4.13 2pybB1 GLU 84 HB2 -0.21 -0.08 -0.03 -0.04 2.09 1.74 2pybB1 GLU 84 HB3 -0.39 0.07 -0.01 -0.04 1.99 1.63 2pybB1 GLU 84 HG2 -0.11 0.02 0.11 -0.04 2.34 2.33 2pybB1 GLU 84 HG3 -0.08 0.03 0.00 -0.04 2.34 2.26 2pybB1 PHE 85 H 0.10 0.49 -0.58 -0.55 8.34 7.80 2pybB1 PHE 85 HA 0.07 0.16 0.93 -0.75 4.62 5.02 2pybB1 PHE 85 HB2 0.13 0.05 0.20 -0.04 3.15 3.49 2pybB1 PHE 85 HB3 0.12 0.02 0.03 -0.04 3.06 3.20 2pybB1 PHE 85 HD2 0.12 -0.10 0.05 -0.04 7.28 7.31 2pybB1 PHE 85 HE2 -0.03 0.03 -0.20 -0.04 7.38 7.14 2pybB1 PHE 85 HZ 0.13 0.02 -0.08 -0.04 7.32 7.35 2pybB1 MET 86 H 0.22 0.43 0.14 -0.55 8.47 8.71 2pybB1 MET 86 HA 0.13 0.11 0.43 -0.75 4.52 4.44 2pybB1 MET 86 HB2 0.08 0.01 0.22 -0.04 2.15 2.42 2pybB1 MET 86 HB3 0.12 -0.02 0.12 -0.04 2.03 2.21 2pybB1 MET 86 HG2 0.14 0.19 0.11 -0.04 2.63 3.03 2pybB1 MET 86 HG3 0.08 0.05 0.02 -0.04 2.56 2.67 2pybB1 MET 86 HE3 0.04 0.00 0.02 -0.04 2.10 2.13 2pybB1 LYS 87 H 0.12 0.01 -1.25 -0.55 8.42 6.74 2pybB1 LYS 87 HA 0.06 0.15 0.69 -0.75 4.32 4.46 2pybB1 LYS 87 HB2 0.04 0.11 -0.24 -0.04 1.87 1.75 2pybB1 LYS 87 HB3 0.03 -0.10 -0.01 -0.04 1.79 1.66 2pybB1 LYS 87 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 2pybB1 LYS 87 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 2pybB1 LYS 87 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 2pybB1 LYS 87 HD3 -0.00 -0.00 -0.08 -0.04 1.68 1.55 2pybB1 LYS 87 HE2 -0.00 -0.02 -0.13 -0.04 2.99 2.79 2pybB1 LYS 87 HE3 -0.00 0.01 -0.16 -0.04 2.99 2.80 2pybB1 LYS 88 H 0.08 -0.03 -0.24 -0.55 8.42 7.68 2pybB1 LYS 88 HA 0.04 0.10 0.45 -0.75 4.32 4.15 2pybB1 LYS 88 HB2 0.12 0.06 0.10 -0.04 1.87 2.10 2pybB1 LYS 88 HB3 0.05 -0.02 0.01 -0.04 1.79 1.79 2pybB1 LYS 88 HG2 0.01 -0.18 -0.06 -0.04 1.46 1.19 2pybB1 LYS 88 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 2pybB1 LYS 88 HD2 0.00 0.03 -0.10 -0.04 1.69 1.58 2pybB1 LYS 88 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.53 2pybB1 LYS 88 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2pybB1 LYS 88 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2pybB1 SER 89 H 0.15 0.33 0.02 -0.55 8.46 8.41 2pybB1 SER 89 HA 0.14 0.02 0.37 -0.75 4.49 4.27 2pybB1 SER 89 HB2 0.16 0.04 -0.17 -0.04 3.95 3.94 2pybB1 SER 89 HB3 0.13 0.11 0.07 -0.04 3.93 4.19 2pybB1 PHE 90 H 0.21 0.09 0.15 -0.55 8.34 8.24 2pybB1 PHE 90 HA 0.02 0.21 0.67 -0.75 4.62 4.77 2pybB1 PHE 90 HB2 0.02 0.04 0.09 -0.04 3.15 3.26 2pybB1 PHE 90 HB3 0.00 -0.08 0.12 -0.04 3.06 3.07 2pybB1 PHE 90 HD2 0.01 0.03 0.05 -0.04 7.28 7.32 2pybB1 PHE 90 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2pybB1 PHE 90 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 2pybB1 ILE 91 H 0.12 0.26 -0.45 -0.55 8.25 7.63 2pybB1 ILE 91 HA -0.04 0.11 0.73 -0.75 4.18 4.23 2pybB1 ILE 91 HB 0.06 -0.08 0.05 -0.04 1.89 1.88 2pybB1 ILE 91 HG12 -0.09 0.07 0.07 -0.04 1.49 1.50 2pybB1 ILE 91 HG13 0.01 -0.12 -0.56 -0.04 1.21 0.50 2pybB1 ILE 91 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 2pybB1 ILE 91 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.76 2pybB1 LYS 92 H -0.01 0.14 0.10 -0.55 8.42 8.10 2pybB1 LYS 92 HA 0.04 0.18 0.83 -0.75 4.32 4.62 2pybB1 LYS 92 HB2 -0.00 0.02 0.01 -0.04 1.87 1.86 2pybB1 LYS 92 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 2pybB1 LYS 92 HG2 0.05 0.08 -0.26 -0.04 1.46 1.29 2pybB1 LYS 92 HG3 0.01 -0.05 -0.15 -0.04 1.46 1.22 2pybB1 LYS 92 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.60 2pybB1 LYS 92 HD3 0.02 0.01 -0.04 -0.04 1.68 1.64 2pybB1 LYS 92 HE2 0.06 0.06 -0.09 -0.04 2.99 2.98 2pybB1 LYS 92 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 2pybB1 GLU 93 H 0.03 0.09 0.11 -0.55 8.60 8.28 2pybB1 GLU 93 HA 0.02 0.08 0.39 -0.75 4.29 4.02 2pybB1 GLU 93 HB2 0.01 -0.01 -0.05 -0.04 2.09 2.00 2pybB1 GLU 93 HB3 0.01 0.08 0.07 -0.04 1.99 2.11 2pybB1 GLU 93 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 2pybB1 GLU 93 HG3 0.04 -0.05 0.09 -0.04 2.34 2.38 2pybB1 LEU 94 H 0.00 0.17 0.19 -0.55 8.37 8.18 2pybB1 LEU 94 HA -0.03 0.08 0.80 -0.75 4.35 4.45 2pybB1 LEU 94 HB2 0.00 0.14 0.09 -0.04 1.64 1.83 2pybB1 LEU 94 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.61 2pybB1 LEU 94 HG 0.00 -0.04 0.08 -0.04 1.64 1.64 2pybB1 LEU 94 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2pybB1 LEU 94 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 2pybB1 ASP 95 H -0.03 0.06 0.13 -0.55 8.40 8.01 2pybB1 ASP 95 HA 0.00 0.12 0.38 -0.75 4.63 4.38 2pybB1 ASP 95 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 2pybB1 ASP 95 HB3 -0.02 -0.05 0.07 -0.04 2.70 2.67 2pybB1 ILE 96 H 0.02 0.16 0.08 -0.55 8.25 7.96 2pybB1 ILE 96 HA 0.04 0.19 0.57 -0.75 4.18 4.23 2pybB1 ILE 96 HB 0.03 0.05 0.13 -0.04 1.89 2.06 2pybB1 ILE 96 HG12 0.02 -0.07 0.08 -0.04 1.49 1.49 2pybB1 ILE 96 HG13 0.02 0.02 0.03 -0.04 1.21 1.24 2pybB1 ILE 96 HG23 0.04 0.01 0.07 -0.04 0.93 1.01 2pybB1 ILE 96 HD13 0.03 0.01 -0.18 -0.04 0.88 0.69 2pybB1 GLU 97 H 0.03 -0.02 -1.08 -0.55 8.60 6.99 2pybB1 GLU 97 HA 0.07 -0.04 0.17 -0.75 4.29 3.74 2pybB1 GLU 97 HB2 0.45 -0.16 0.19 -0.04 2.09 2.52 2pybB1 GLU 97 HB3 0.17 0.04 -0.08 -0.04 1.99 2.09 2pybB1 GLU 97 HG2 0.09 0.21 -0.74 -0.04 2.34 1.87 2pybB1 GLU 97 HG3 0.12 -0.05 -0.21 -0.04 2.34 2.16 2pybB1 SER 98 H 0.30 -0.10 0.22 -0.55 8.46 8.34 2pybB1 SER 98 HA 0.08 0.17 0.63 -0.75 4.49 4.61 2pybB1 SER 98 HB2 0.14 -0.00 -0.14 -0.04 3.95 3.91 2pybB1 SER 98 HB3 0.23 -0.01 -0.00 -0.04 3.93 4.10 2pybB1 THR 99 H 0.14 0.06 0.23 -0.55 8.28 8.17 2pybB1 THR 99 HA -0.05 0.18 0.45 -0.75 4.39 4.22 2pybB1 THR 99 HB -0.32 0.08 -0.01 -0.04 4.32 4.04 2pybB1 THR 99 HG23 -0.10 -0.09 0.20 -0.04 1.22 1.19 2pybB1 SER 100 H -0.16 0.10 0.14 -0.55 8.46 7.98 2pybB1 SER 100 HA -0.08 0.15 0.61 -0.75 4.49 4.41 2pybB1 SER 100 HB2 -0.09 -0.09 0.18 -0.04 3.95 3.90 2pybB1 SER 100 HB3 -0.06 0.05 -0.00 -0.04 3.93 3.87 2pybB1 ASN 101 H -0.29 -0.02 0.08 -0.55 8.53 7.76 2pybB1 ASN 101 HA -0.18 0.20 0.67 -0.75 4.76 4.70 2pybB1 ASN 101 HB2 -0.09 -0.01 0.05 -0.04 2.88 2.80 2pybB1 ASN 101 HB3 -0.10 0.02 0.05 -0.04 2.79 2.73 2pybB1 ASN 101 HD21 -0.08 0.01 -0.05 -0.04 7.03 6.87 2pybB1 ASN 101 HD22 -0.07 0.04 -0.10 -0.04 7.74 7.58 2pybB1 PHE 102 H 0.02 0.21 -0.00 -0.55 8.34 8.02 2pybB1 PHE 102 HA 0.01 0.02 0.61 -0.75 4.62 4.50 2pybB1 PHE 102 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 2pybB1 PHE 102 HB3 0.01 0.07 0.02 -0.04 3.06 3.11 2pybB1 PHE 102 HD2 0.01 -0.07 -0.08 -0.04 7.28 7.10 2pybB1 PHE 102 HE2 0.01 -0.07 -0.02 -0.04 7.38 7.26 2pybB1 PHE 102 HZ 0.01 -0.13 0.07 -0.04 7.32 7.24 2pybB1 LEU 103 H 0.07 0.08 0.06 -0.55 8.37 8.04 2pybB1 LEU 103 HA 0.05 0.06 0.36 -0.75 4.35 4.07 2pybB1 LEU 103 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 2pybB1 LEU 103 HB3 0.04 0.01 0.03 -0.04 1.64 1.68 2pybB1 LEU 103 HG 0.02 0.02 0.05 -0.04 1.64 1.69 2pybB1 LEU 103 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2pybB1 LEU 103 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2pybB1 PRO 104 HA 0.03 0.11 0.54 -0.51 4.44 4.61 2pybB1 PRO 104 HB2 0.02 -0.04 -0.00 -0.04 2.28 2.21 2pybB1 PRO 104 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 2pybB1 PRO 104 HG2 0.06 0.14 -0.14 -0.04 2.03 2.04 2pybB1 PRO 104 HG3 0.06 0.02 -0.03 -0.04 2.03 2.04 2pybB1 PRO 104 HD2 0.17 -0.11 -0.22 -0.04 3.68 3.47 2pybB1 PRO 104 HD3 0.08 0.08 0.01 -0.04 3.65 3.78 2pybB1 SER 105 H 0.01 0.06 0.10 -0.55 8.46 8.08 2pybB1 SER 105 HA 0.01 0.06 0.31 -0.75 4.49 4.12 2pybB1 SER 105 HB2 -0.00 0.03 0.15 -0.04 3.95 4.08 2pybB1 SER 105 HB3 -0.01 -0.08 0.17 -0.04 3.93 3.97 2pybB1 MET 106 H -0.03 0.04 -0.01 -0.55 8.47 7.93 2pybB1 MET 106 HA -0.03 -0.02 0.53 -0.75 4.52 4.25 2pybB1 MET 106 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.11 2pybB1 MET 106 HB3 -0.05 0.01 0.14 -0.04 2.03 2.09 2pybB1 MET 106 HG2 -0.07 -0.03 0.08 -0.04 2.63 2.57 2pybB1 MET 106 HG3 -0.14 0.01 0.06 -0.04 2.56 2.46 2pybB1 MET 106 HE3 -0.14 -0.00 -0.01 -0.04 2.10 1.90 2pybB1 GLU 107 H 0.01 0.04 0.27 -0.55 8.60 8.37 2pybB1 GLU 107 HA 0.11 0.28 0.85 -0.75 4.29 4.78 2pybB1 GLU 107 HB2 0.06 -0.16 0.17 -0.04 2.09 2.12 2pybB1 GLU 107 HB3 0.13 -0.06 0.22 -0.04 1.99 2.24 2pybB1 GLU 107 HG2 0.12 0.41 0.01 -0.04 2.34 2.83 2pybB1 GLU 107 HG3 0.06 0.31 -0.28 -0.04 2.34 2.38 2pybB1 SER 108 H -0.03 0.23 -0.17 -0.55 8.46 7.95 2pybB1 SER 108 HA 0.02 0.15 0.19 -0.75 4.49 4.10 2pybB1 SER 108 HB2 0.06 0.06 -0.08 -0.04 3.95 3.95 2pybB1 SER 108 HB3 -0.04 0.06 0.01 -0.04 3.93 3.92 2pybB1 ILE 109 H 0.13 0.17 0.09 -0.55 8.25 8.09 2pybB1 ILE 109 HA 0.05 -0.00 0.43 -0.75 4.18 3.90 2pybB1 ILE 109 HB 0.12 -0.03 0.15 -0.04 1.89 2.09 2pybB1 ILE 109 HG12 0.16 0.14 0.14 -0.04 1.49 1.89 2pybB1 ILE 109 HG13 0.17 0.01 -0.27 -0.04 1.21 1.07 2pybB1 ILE 109 HG23 0.16 0.00 0.10 -0.04 0.93 1.15 2pybB1 ILE 109 HD13 0.12 0.00 -0.01 -0.04 0.88 0.94 2pybB1 VAL 110 H 0.07 0.70 -0.58 -0.55 8.24 7.87 2pybB1 VAL 110 HA 0.02 0.18 0.86 -0.75 4.13 4.43 2pybB1 VAL 110 HB 0.06 -0.07 0.06 -0.04 2.12 2.13 2pybB1 VAL 110 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 2pybB1 VAL 110 HG23 0.12 0.01 -0.14 -0.04 0.95 0.90 2pybB1 CYS 111 H 0.02 -0.08 -0.52 -0.55 8.50 7.38 2pybB1 CYS 111 HA -0.04 0.13 0.61 -0.75 4.58 4.53 2pybB1 CYS 111 HB2 -0.02 -0.22 0.23 -0.04 2.97 2.92 2pybB1 CYS 111 HB3 -0.05 0.08 0.21 -0.04 2.97 3.17 2pybB1 SER 112 H -0.11 0.14 -0.07 -0.55 8.46 7.87 2pybB1 SER 112 HA -0.17 0.18 0.88 -0.75 4.49 4.62 2pybB1 SER 112 HB2 -0.19 0.07 -0.06 -0.04 3.95 3.73 2pybB1 SER 112 HB3 -0.60 -0.04 -0.07 -0.04 3.93 3.18 2pybB1 LEU 113 H -0.24 0.27 0.14 -0.55 8.37 8.00 2pybB1 LEU 113 HA -0.36 0.09 0.54 -0.75 4.35 3.87 2pybB1 LEU 113 HB2 -0.07 0.07 0.09 -0.04 1.64 1.69 2pybB1 LEU 113 HB3 -0.05 0.02 0.03 -0.04 1.64 1.60 2pybB1 LEU 113 HG -0.13 -0.01 0.03 -0.04 1.64 1.48 2pybB1 LEU 113 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 2pybB1 LEU 113 HD23 0.08 -0.01 0.00 -0.04 0.89 0.93 2pybB1 THR 114 H -0.11 0.04 -0.01 -0.55 8.28 7.65 2pybB1 THR 114 HA -0.04 0.11 0.27 -0.75 4.39 3.98 2pybB1 THR 114 HB -0.07 -0.08 -0.01 -0.04 4.32 4.12 2pybB1 THR 114 HG23 -0.05 0.02 -0.15 -0.04 1.22 1.01 2pybB1 GLU 115 H -0.12 0.17 -0.43 -0.55 8.60 7.67 2pybB1 GLU 115 HA -0.06 0.13 0.60 -0.75 4.29 4.20 2pybB1 GLU 115 HB2 -0.14 0.00 0.02 -0.04 2.09 1.93 2pybB1 GLU 115 HB3 -0.13 0.09 0.03 -0.04 1.99 1.94 2pybB1 GLU 115 HG2 -0.14 0.01 -0.03 -0.04 2.34 2.14 2pybB1 GLU 115 HG3 -0.10 -0.06 0.08 -0.04 2.34 2.23 2pybB1 ILE 116 H -0.09 0.33 -0.07 -0.55 8.25 7.87 2pybB1 ILE 116 HA 0.03 0.01 0.43 -0.75 4.18 3.89 2pybB1 ILE 116 HB -0.01 -0.04 0.07 -0.04 1.89 1.88 2pybB1 ILE 116 HG12 -0.06 0.01 -0.01 -0.04 1.49 1.38 2pybB1 ILE 116 HG13 -0.05 0.16 -0.03 -0.04 1.21 1.25 2pybB1 ILE 116 HG23 -0.15 0.05 0.10 -0.04 0.93 0.89 2pybB1 ILE 116 HD13 0.02 -0.03 -0.42 -0.04 0.88 0.41 2pybB1 LEU 117 H -0.02 0.44 -0.38 -0.55 8.37 7.86 2pybB1 LEU 117 HA 0.05 -0.01 0.35 -0.75 4.35 3.99 2pybB1 LEU 117 HB2 -0.01 0.23 0.01 -0.04 1.64 1.83 2pybB1 LEU 117 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.58 2pybB1 LEU 117 HG 0.00 0.09 -0.04 -0.04 1.64 1.65 2pybB1 LEU 117 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.75 2pybB1 LEU 117 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2pybB1 LYS 118 H 0.01 0.25 -0.47 -0.55 8.42 7.65 2pybB1 LYS 118 HA 0.02 0.04 0.46 -0.75 4.32 4.08 2pybB1 LYS 118 HB2 0.03 0.21 0.26 -0.04 1.87 2.33 2pybB1 LYS 118 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 2pybB1 LYS 118 HG2 -0.06 0.13 0.12 -0.04 1.46 1.61 2pybB1 LYS 118 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.40 2pybB1 LYS 118 HD2 -0.26 -0.02 -0.01 -0.04 1.69 1.35 2pybB1 LYS 118 HD3 -0.15 0.01 -0.00 -0.04 1.68 1.50 2pybB1 LYS 118 HE2 -0.07 0.00 0.00 -0.04 2.99 2.88 2pybB1 LYS 118 HE3 -0.09 -0.02 0.00 -0.04 2.99 2.84 2pybB1 ASN 119 H 0.09 0.56 0.09 -0.55 8.53 8.72 2pybB1 ASN 119 HA 0.10 0.02 0.35 -0.75 4.76 4.48 2pybB1 ASN 119 HB2 0.07 0.04 0.22 -0.04 2.88 3.16 2pybB1 ASN 119 HB3 0.08 -0.03 0.01 -0.04 2.79 2.80 2pybB1 ASN 119 HD21 0.26 0.03 -0.05 -0.04 7.03 7.22 2pybB1 ASN 119 HD22 0.11 -0.03 -0.02 -0.04 7.74 7.76 2pybB1 ILE 120 H 0.07 0.66 -0.09 -0.55 8.25 8.35 2pybB1 ILE 120 HA 0.04 -0.08 0.34 -0.75 4.18 3.72 2pybB1 ILE 120 HB 0.04 -0.04 0.06 -0.04 1.89 1.90 2pybB1 ILE 120 HG12 0.03 0.03 -0.13 -0.04 1.49 1.37 2pybB1 ILE 120 HG13 0.03 0.08 -0.42 -0.04 1.21 0.86 2pybB1 ILE 120 HG23 0.07 0.32 0.08 -0.04 0.93 1.36 2pybB1 ILE 120 HD13 0.00 -0.07 -0.01 -0.04 0.88 0.75 2pybB1 PHE 121 H 0.20 0.52 -0.34 -0.55 8.34 8.17 2pybB1 PHE 121 HA -0.00 -0.09 0.34 -0.75 4.62 4.11 2pybB1 PHE 121 HB2 0.01 0.22 0.24 -0.04 3.15 3.57 2pybB1 PHE 121 HB3 0.01 0.15 0.31 -0.04 3.06 3.49 2pybB1 PHE 121 HD2 0.00 0.01 -0.08 -0.04 7.28 7.17 2pybB1 PHE 121 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.29 2pybB1 PHE 121 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 2pybB1 GLY 122 H 0.26 0.93 -0.07 -0.55 8.43 9.00 2pybB1 GLY 122 HA2 0.11 -0.07 0.33 -0.51 4.01 3.87 2pybB1 GLY 122 HA3 0.11 0.01 0.32 -0.51 4.01 3.94 2pybB1 MET 123 H 0.04 0.66 0.06 -0.55 8.47 8.68 2pybB1 MET 123 HA -0.01 -0.09 0.34 -0.75 4.52 4.02 2pybB1 MET 123 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 2pybB1 MET 123 HB3 -0.00 0.00 0.24 -0.04 2.03 2.23 2pybB1 MET 123 HG2 -0.02 -0.09 -0.17 -0.04 2.63 2.31 2pybB1 MET 123 HG3 -0.02 -0.04 0.00 -0.04 2.56 2.46 2pybB1 MET 123 HE3 0.00 -0.01 -0.23 -0.04 2.10 1.82 2pybB1 ARG 124 H -0.04 0.48 0.06 -0.55 8.46 8.41 2pybB1 ARG 124 HA -0.06 -0.16 0.32 -0.75 4.34 3.69 2pybB1 ARG 124 HB2 -0.19 0.19 0.06 -0.04 1.90 1.92 2pybB1 ARG 124 HB3 -0.11 -0.09 0.03 -0.04 1.80 1.59 2pybB1 ARG 124 HG2 -0.04 -0.18 -0.01 -0.04 1.67 1.40 2pybB1 ARG 124 HG3 -0.05 0.45 -0.06 -0.04 1.67 1.97 2pybB1 ARG 124 HD2 -0.06 -0.06 -0.03 -0.04 3.22 3.03 2pybB1 ARG 124 HD3 -0.02 -0.05 -0.15 -0.04 3.22 2.96 2pybB1 LYS 125 H -0.14 0.54 -0.27 -0.55 8.42 7.99 2pybB1 LYS 125 HA -0.11 0.01 0.46 -0.75 4.32 3.93 2pybB1 LYS 125 HB2 -0.15 0.07 0.16 -0.04 1.87 1.91 2pybB1 LYS 125 HB3 -0.06 0.06 0.18 -0.04 1.79 1.93 2pybB1 LYS 125 HG2 -0.05 -0.03 -0.09 -0.04 1.46 1.24 2pybB1 LYS 125 HG3 -0.09 -0.01 0.05 -0.04 1.46 1.37 2pybB1 LYS 125 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2pybB1 LYS 125 HD3 -0.03 0.02 0.01 -0.04 1.68 1.65 2pybB1 LYS 125 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2pybB1 LYS 125 HE3 -0.02 -0.03 -0.12 -0.04 2.99 2.77 2pybB1 LEU 126 H -0.04 0.69 0.20 -0.55 8.37 8.66 2pybB1 LEU 126 HA -0.02 0.04 0.42 -0.75 4.35 4.04 2pybB1 LEU 126 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 2pybB1 LEU 126 HB3 -0.02 0.10 0.11 -0.04 1.64 1.78 2pybB1 LEU 126 HG -0.02 -0.16 -0.10 -0.04 1.64 1.33 2pybB1 LEU 126 HD13 -0.01 -0.03 0.13 -0.04 0.93 0.99 2pybB1 LEU 126 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2pybB1 ILE 127 H -0.04 0.38 -0.55 -0.55 8.25 7.49 2pybB1 ILE 127 HA -0.01 -0.01 0.56 -0.75 4.18 3.96 2pybB1 ILE 127 HB -0.04 0.25 0.02 -0.04 1.89 2.07 2pybB1 ILE 127 HG12 -0.02 -0.05 -0.10 -0.04 1.49 1.28 2pybB1 ILE 127 HG13 -0.03 0.10 -0.34 -0.04 1.21 0.90 2pybB1 ILE 127 HG23 0.00 -0.08 0.03 -0.04 0.93 0.84 2pybB1 ILE 127 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.69 2pybB1 ASP 128 H -0.06 0.57 -0.07 -0.55 8.40 8.29 2pybB1 ASP 128 HA -0.11 -0.05 0.48 -0.75 4.63 4.18 2pybB1 ASP 128 HB2 -0.11 -0.00 0.06 -0.04 2.71 2.61 2pybB1 ASP 128 HB3 -0.09 0.08 0.33 -0.04 2.70 2.99 2pybB1 THR 129 H -0.01 -0.13 -1.51 -0.55 8.28 6.08 2pybB1 THR 129 HA -0.01 0.17 0.77 -0.75 4.39 4.57 2pybB1 THR 129 HB -0.00 -0.05 0.01 -0.04 4.32 4.24 2pybB1 THR 129 HG23 -0.02 0.11 -0.20 -0.04 1.22 1.07 2pybB1 ALA 130 H 0.01 0.66 0.21 -0.55 8.40 8.72 2pybB1 ALA 130 HA 0.02 0.08 0.35 -0.75 4.34 4.03 2pybB1 ALA 130 HB3 0.01 -0.03 0.18 -0.04 1.41 1.53 2pybB1 GLY 131 H 0.08 0.09 -0.78 -0.55 8.43 7.27 2pybB1 GLY 131 HA2 0.32 0.01 0.28 -0.51 4.01 4.11 2pybB1 GLY 131 HA3 0.09 0.13 0.54 -0.51 4.01 4.27 2pybB1 ASP 132 H 0.15 0.34 -0.04 -0.55 8.40 8.30 2pybB1 ASP 132 HA 0.07 0.26 0.84 -0.75 4.63 5.04 2pybB1 ASP 132 HB2 0.03 0.11 -0.07 -0.04 2.71 2.74 2pybB1 ASP 132 HB3 0.04 -0.07 0.23 -0.04 2.70 2.86 2pybB1 TYR 133 H 0.43 0.31 -0.12 -0.55 8.29 8.36 2pybB1 TYR 133 HA -0.01 0.08 0.37 -0.75 4.56 4.24 2pybB1 TYR 133 HB2 -0.01 0.04 0.01 -0.04 3.06 3.06 2pybB1 TYR 133 HB3 -0.01 0.05 0.03 -0.04 2.98 3.00 2pybB1 TYR 133 HD2 -0.01 -0.12 -0.04 -0.04 7.15 6.93 2pybB1 TYR 133 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.82 2pybB1 GLY 134 H 0.09 0.10 -0.38 -0.55 8.43 7.70 2pybB1 GLY 134 HA2 0.05 0.13 0.42 -0.51 4.01 4.10 2pybB1 GLY 134 HA3 0.03 0.11 0.23 -0.51 4.01 3.87 2pybB1 THR 135 H 0.04 0.22 -0.22 -0.55 8.28 7.78 2pybB1 THR 135 HA 0.01 0.12 0.47 -0.75 4.39 4.24 2pybB1 THR 135 HB 0.01 0.11 0.20 -0.04 4.32 4.61 2pybB1 THR 135 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.03 2pybB1 ALA 136 H 0.01 0.46 0.02 -0.55 8.40 8.34 2pybB1 ALA 136 HA -0.02 -0.06 0.43 -0.75 4.34 3.94 2pybB1 ALA 136 HB3 -0.05 0.04 0.03 -0.04 1.41 1.38 2pybB1 ASN 137 H 0.02 0.44 -0.44 -0.55 8.53 8.00 2pybB1 ASN 137 HA -0.00 0.02 0.29 -0.75 4.76 4.32 2pybB1 ASN 137 HB2 0.04 0.09 0.12 -0.04 2.88 3.08 2pybB1 ASN 137 HB3 0.03 0.10 0.08 -0.04 2.79 2.96 2pybB1 ASN 137 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2pybB1 ASN 137 HD22 0.02 0.03 -0.07 -0.04 7.74 7.68 2pybB1 ILE 138 H 0.01 0.31 -0.38 -0.55 8.25 7.63 2pybB1 ILE 138 HA 0.01 0.18 0.88 -0.75 4.18 4.50 2pybB1 ILE 138 HB 0.01 -0.05 0.01 -0.04 1.89 1.81 2pybB1 ILE 138 HG12 0.01 0.02 0.05 -0.04 1.49 1.53 2pybB1 ILE 138 HG13 0.01 0.19 0.24 -0.04 1.21 1.61 2pybB1 ILE 138 HG23 0.01 0.01 -0.08 -0.04 0.93 0.82 2pybB1 ILE 138 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 2pybB1 MET 139 H 0.00 0.78 0.18 -0.55 8.47 8.88 2pybB1 MET 139 HA 0.01 0.05 0.47 -0.75 4.52 4.29 2pybB1 MET 139 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 2pybB1 MET 139 HB3 -0.01 -0.02 -0.00 -0.04 2.03 1.96 2pybB1 MET 139 HG2 -0.00 0.08 0.02 -0.04 2.63 2.69 2pybB1 MET 139 HG3 -0.01 -0.06 -0.05 -0.04 2.56 2.41 2pybB1 MET 139 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2pybB1 ASP 140 H -0.01 0.61 0.06 -0.55 8.40 8.51 2pybB1 ASP 140 HA 0.00 -0.04 0.41 -0.75 4.63 4.25 2pybB1 ASP 140 HB2 -0.03 -0.06 0.09 -0.04 2.71 2.67 2pybB1 ASP 140 HB3 -0.02 0.32 0.08 -0.04 2.70 3.03 2pybB1 ASP 141 H 0.01 0.21 -1.40 -0.55 8.40 6.66 2pybB1 ASP 141 HA 0.01 0.09 0.63 -0.75 4.63 4.60 2pybB1 ASP 141 HB2 0.01 0.41 0.33 -0.04 2.71 3.42 2pybB1 ASP 141 HB3 0.01 0.15 0.19 -0.04 2.70 3.01 2pybB1 ILE 142 H 0.02 0.60 -0.02 -0.55 8.25 8.29 2pybB1 ILE 142 HA 0.04 0.06 0.51 -0.75 4.18 4.04 2pybB1 ILE 142 HB 0.03 0.10 0.12 -0.04 1.89 2.09 2pybB1 ILE 142 HG12 0.02 0.30 0.33 -0.04 1.49 2.09 2pybB1 ILE 142 HG13 0.02 -0.08 0.07 -0.04 1.21 1.18 2pybB1 ILE 142 HG23 0.06 -0.04 0.00 -0.04 0.93 0.91 2pybB1 ILE 142 HD13 0.02 -0.06 -0.04 -0.04 0.88 0.76 2pybB1 MET 143 H 0.03 0.25 -0.15 -0.55 8.47 8.05 2pybB1 MET 143 HA 0.05 0.04 0.43 -0.75 4.52 4.29 2pybB1 MET 143 HB2 0.03 0.09 0.02 -0.04 2.15 2.25 2pybB1 MET 143 HB3 0.05 0.02 -0.02 -0.04 2.03 2.05 2pybB1 MET 143 HG2 0.05 -0.03 -0.04 -0.04 2.63 2.57 2pybB1 MET 143 HG3 0.03 0.04 -0.03 -0.04 2.56 2.56 2pybB1 MET 143 HE3 0.15 0.04 0.08 -0.04 2.10 2.33 2pybB1 SER 144 H 0.02 0.27 -0.40 -0.55 8.46 7.80 2pybB1 SER 144 HA 0.01 0.03 0.36 -0.75 4.49 4.14 2pybB1 SER 144 HB2 0.01 0.18 0.10 -0.04 3.95 4.20 2pybB1 SER 144 HB3 0.00 -0.01 0.02 -0.04 3.93 3.89 2pybB1 ASP 145 H 0.03 0.30 -0.27 -0.55 8.40 7.91 2pybB1 ASP 145 HA 0.01 0.01 0.32 -0.75 4.63 4.22 2pybB1 ASP 145 HB2 0.06 0.11 0.27 -0.04 2.71 3.10 2pybB1 ASP 145 HB3 0.09 0.11 0.36 -0.04 2.70 3.21 2pybB1 LEU 146 H 0.09 0.78 0.12 -0.55 8.37 8.82 2pybB1 LEU 146 HA 0.25 -0.04 0.31 -0.75 4.35 4.12 2pybB1 LEU 146 HB2 0.06 0.02 0.03 -0.04 1.64 1.72 2pybB1 LEU 146 HB3 0.09 -0.09 0.07 -0.04 1.64 1.67 2pybB1 LEU 146 HG 0.09 0.43 0.17 -0.04 1.64 2.28 2pybB1 LEU 146 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 2pybB1 LEU 146 HD23 0.21 -0.03 -0.02 -0.04 0.89 1.00 2pybB1 GLU 147 H 0.04 0.82 -0.41 -0.55 8.60 8.52 2pybB1 GLU 147 HA 0.08 -0.07 0.41 -0.75 4.29 3.95 2pybB1 GLU 147 HB2 0.03 0.14 0.22 -0.04 2.09 2.45 2pybB1 GLU 147 HB3 0.05 -0.09 0.03 -0.04 1.99 1.93 2pybB1 GLU 147 HG2 0.05 -0.08 0.02 -0.04 2.34 2.29 2pybB1 GLU 147 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 2pybB1 LYS 148 H 0.01 0.65 0.01 -0.55 8.42 8.54 2pybB1 LYS 148 HA 0.37 -0.00 0.46 -0.75 4.32 4.39 2pybB1 LYS 148 HB2 -0.13 0.14 0.11 -0.04 1.87 1.94 2pybB1 LYS 148 HB3 0.31 -0.07 0.02 -0.04 1.79 2.01 2pybB1 LYS 148 HG2 0.07 -0.06 0.06 -0.04 1.46 1.49 2pybB1 LYS 148 HG3 0.01 0.19 0.11 -0.04 1.46 1.73 2pybB1 LYS 148 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 2pybB1 LYS 148 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 2pybB1 LYS 148 HE2 0.28 -0.01 -0.02 -0.04 2.99 3.20 2pybB1 LYS 148 HE3 0.37 -0.02 0.01 -0.04 2.99 3.30 2pybB1 HIS 149 H 0.02 0.37 -0.25 -0.55 8.41 8.00 2pybB1 HIS 149 HA 0.13 0.03 0.49 -0.75 4.63 4.53 2pybB1 HIS 149 HB2 0.09 0.10 0.07 -0.04 3.26 3.49 2pybB1 HIS 149 HB3 0.10 -0.03 0.11 -0.04 3.20 3.33 2pybB1 HIS 149 HD2 0.11 -0.07 -0.18 -0.04 6.97 6.78 2pybB1 HIS 149 HE1 -0.05 0.00 -0.02 -0.04 7.75 7.63 2pybB1 LEU 150 H 0.20 0.40 -0.49 -0.55 8.37 7.93 2pybB1 LEU 150 HA 0.11 0.03 0.64 -0.75 4.35 4.38 2pybB1 LEU 150 HB2 0.08 -0.08 0.08 -0.04 1.64 1.68 2pybB1 LEU 150 HB3 0.14 0.39 0.32 -0.04 1.64 2.44 2pybB1 LEU 150 HG 0.06 -0.06 0.00 -0.04 1.64 1.60 2pybB1 LEU 150 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2pybB1 LEU 150 HD23 0.13 0.02 -0.19 -0.04 0.89 0.81 2pybB1 TRP 151 H 0.33 0.50 0.14 -0.55 7.97 8.39 2pybB1 TRP 151 HA 0.03 0.02 0.26 -0.75 4.62 4.18 2pybB1 TRP 151 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 2pybB1 TRP 151 HB3 0.02 0.04 0.24 -0.04 3.23 3.48 2pybB1 TRP 151 HD1 0.01 -0.01 -0.12 -0.04 7.22 7.06 2pybB1 TRP 151 HE1 -0.00 -0.02 -0.11 -0.04 10.20 10.03 2pybB1 TRP 151 HE3 -0.01 0.02 0.14 -0.04 7.59 7.70 2pybB1 TRP 151 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2pybB1 TRP 151 HZ3 -0.02 -0.02 -0.00 -0.04 7.13 7.05 2pybB1 TRP 151 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 2pybB1 MET 152 H -0.17 0.72 -0.10 -0.55 8.47 8.37 2pybB1 MET 152 HA -1.45 -0.02 0.28 -0.75 4.52 2.58 2pybB1 MET 152 HB2 -0.18 0.01 0.08 -0.04 2.15 2.02 2pybB1 MET 152 HB3 -0.52 -0.06 -0.02 -0.04 2.03 1.39 2pybB1 MET 152 HG2 -1.55 -0.07 0.04 -0.04 2.63 1.00 2pybB1 MET 152 HG3 -0.16 0.34 0.04 -0.04 2.56 2.73 2pybB1 MET 152 HE3 0.18 -0.01 -0.09 -0.04 2.10 2.14 2pybB1 HIS 153 H 0.10 0.32 -0.40 -0.55 8.41 7.88 2pybB1 HIS 153 HA -0.11 -0.02 0.44 -0.75 4.63 4.19 2pybB1 HIS 153 HB2 -0.00 0.15 0.31 -0.04 3.26 3.68 2pybB1 HIS 153 HB3 -0.01 -0.12 0.00 -0.04 3.20 3.03 2pybB1 HIS 153 HD2 -0.01 -0.13 -0.02 -0.04 6.97 6.78 2pybB1 HIS 153 HE1 -0.07 -0.06 0.04 -0.04 7.75 7.62 2pybB1 LYS 154 H 0.07 0.59 0.04 -0.55 8.42 8.56 2pybB1 LYS 154 HA 0.04 -0.06 0.41 -0.75 4.32 3.95 2pybB1 LYS 154 HB2 0.08 0.06 0.01 -0.04 1.87 1.98 2pybB1 LYS 154 HB3 0.05 0.24 0.25 -0.04 1.79 2.29 2pybB1 LYS 154 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 2pybB1 LYS 154 HG3 0.07 0.02 0.08 -0.04 1.46 1.59 2pybB1 LYS 154 HD2 0.07 0.01 -0.07 -0.04 1.69 1.66 2pybB1 LYS 154 HD3 0.05 0.08 0.02 -0.04 1.68 1.78 2pybB1 LYS 154 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.89 2pybB1 LYS 154 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2pybB1 ALA 155 H -0.13 0.30 -1.39 -0.55 8.40 6.64 2pybB1 ALA 155 HA -0.01 0.05 0.64 -0.75 4.34 4.27 2pybB1 ALA 155 HB3 -0.20 0.08 -0.01 -0.04 1.41 1.24 2pybB1 LEU 156 H -0.09 0.94 0.29 -0.55 8.37 8.96 2pybB1 LEU 156 HA -0.09 0.04 0.59 -0.75 4.35 4.14 2pybB1 LEU 156 HB2 -0.06 0.17 0.22 -0.04 1.64 1.93 2pybB1 LEU 156 HB3 -0.06 -0.13 0.10 -0.04 1.64 1.50 2pybB1 LEU 156 HG -0.25 0.16 0.07 -0.04 1.64 1.57 2pybB1 LEU 156 HD13 -0.22 -0.04 0.01 -0.04 0.93 0.64 2pybB1 LEU 156 HD23 -0.13 -0.03 0.02 -0.04 0.89 0.71 2pybB1 LEU 157 H -0.02 0.05 -0.43 -0.55 8.37 7.42 2pybB1 LEU 157 HA -0.00 0.11 0.74 -0.75 4.35 4.44 2pybB1 LEU 157 HB2 0.02 -0.06 0.18 -0.04 1.64 1.73 2pybB1 LEU 157 HB3 0.02 0.01 0.02 -0.04 1.64 1.64 2pybB1 LEU 157 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 2pybB1 LEU 157 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 2pybB1 LEU 157 HD23 0.01 0.03 -0.26 -0.04 0.89 0.63 2pybB1 GLU 158 H 0.02 0.30 0.10 -0.55 8.60 8.47 2pybB1 GLU 158 HA 0.02 0.03 0.42 -0.75 4.29 4.01 2pybB1 GLU 158 HB2 0.02 -0.06 -0.37 -0.04 2.09 1.64 2pybB1 GLU 158 HB3 0.02 -0.02 -0.15 -0.04 1.99 1.81 2pybB1 GLU 158 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2pybB1 GLU 158 HG3 0.02 -0.11 0.08 -0.04 2.34 2.28 2pybB1 ASN 159 H 0.04 0.03 0.12 -0.55 8.53 8.17 2pybB1 ASN 159 HA 0.07 0.16 0.35 -0.75 4.76 4.59 2pybB1 ASN 159 HB2 0.06 0.08 0.18 -0.04 2.88 3.16 2pybB1 ASN 159 HB3 0.07 0.03 0.15 -0.04 2.79 3.00 2pybB1 ASN 159 HD21 0.03 -0.00 0.05 -0.04 7.03 7.07 2pybB1 ASN 159 HD22 0.04 0.04 0.08 -0.04 7.74 7.85 2pybB1 CYS 160 H 0.03 0.08 0.13 -0.55 8.50 8.20 2pybB1 CYS 160 HA 0.02 -0.01 0.27 -0.75 4.58 4.11 2pybB1 CYS 160 HB2 0.02 0.20 -0.19 -0.04 2.97 2.96 2pybB1 CYS 160 HB3 0.02 -0.04 0.38 -0.04 2.97 3.28 2pybB1 ASP 161 H 0.01 0.13 0.06 -0.55 8.40 8.06 2pybB1 ASP 161 HA 0.00 0.03 0.16 -0.75 4.63 4.06 2pybB1 ASP 161 HB2 0.01 0.00 0.06 -0.04 2.71 2.74 2pybB1 ASP 161 HB3 0.02 0.07 -0.11 -0.04 2.70 2.65