============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 15 0.900 68.817 8.284 58.165 -99.200 -91.000 PHE 20 1.000 64.500 -0.844 57.492 -99.200 -91.000 TYR 21 0.840 65.520 8.019 61.281 -99.200 -91.000 HIS 22 0.900 61.486 6.336 67.338 -99.200 -91.000 PHE 25 1.000 67.323 13.881 74.836 -99.200 -91.000 HIS 35 0.900 72.738 22.533 75.493 -99.200 -91.000 TYR 40 0.840 66.850 2.667 70.501 -99.200 -91.000 TYR 41 0.840 71.495 3.782 60.580 -99.200 -91.000 HIS 50 0.900 73.383 3.731 49.944 -99.200 -91.000 TRP 51 1.040 80.963 6.586 50.685 -99.200 -91.000 TRP6 51 1.020 82.601 6.769 52.389 -99.200 -91.000 HIS 52 0.900 75.672 9.328 56.386 -99.200 -91.000 TRP 61 1.040 78.082 6.038 63.603 -99.200 -91.000 TRP6 61 1.020 76.940 4.520 62.195 -99.200 -91.000 HIS 62 0.900 77.129 5.929 71.496 -99.200 -91.000 TYR 63 0.840 77.504 -4.452 69.161 -99.200 -91.000 TYR 64 0.840 72.652 1.118 71.529 -99.200 -91.000 HIS 72 0.900 84.005 1.335 55.344 -99.200 -91.000 PHE 83 1.000 88.417 4.389 62.847 -99.200 -91.000 TRP 104 1.040 82.512 13.477 52.264 -99.200 -91.000 TRP6 104 1.020 80.296 13.589 51.455 -99.200 -91.000 PHE 113 1.000 70.260 -8.289 64.438 -99.200 -91.000 PHE 124 1.000 70.578 14.455 61.382 -99.200 -91.000 PHE 126 1.000 66.713 14.072 58.268 -99.200 -91.000 PHE 129 1.000 71.601 12.962 55.850 -99.200 -91.000 TRP 135 1.040 82.006 11.099 45.674 -99.200 -91.000 TRP6 135 1.020 82.621 10.894 47.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znpA1 ASP 4 HA 0.07 -0.02 0.05 -0.75 4.63 3.98 1znpA1 ASP 4 HB2 0.05 -0.02 0.02 -0.04 2.71 2.72 1znpA1 ASP 4 HB3 0.03 -0.01 0.02 -0.04 2.70 2.71 1znpA1 SER 6 HA -0.04 -0.01 0.23 -0.75 4.49 3.91 1znpA1 SER 6 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.89 1znpA1 SER 6 HB3 -0.03 0.14 0.05 -0.04 3.93 4.05 1znpA1 ALA 7 H -0.16 0.17 0.11 -0.55 8.40 7.97 1znpA1 ALA 7 HA -0.51 0.09 0.38 -0.75 4.34 3.54 1znpA1 ALA 7 HB3 -0.12 0.04 0.07 -0.04 1.41 1.35 1znpA1 GLN 8 H -0.15 0.10 -0.16 -0.55 8.47 7.72 1znpA1 GLN 8 HA -0.22 0.10 0.39 -0.75 4.36 3.89 1znpA1 GLN 8 HB2 -0.10 -0.03 0.06 -0.04 2.15 2.04 1znpA1 GLN 8 HB3 -0.10 0.07 -0.08 -0.04 2.02 1.87 1znpA1 GLN 8 HG2 -0.13 -0.03 0.00 -0.04 2.40 2.20 1znpA1 GLN 8 HG3 -0.08 0.04 0.01 -0.04 2.39 2.31 1znpA1 GLN 8 HE21 -0.14 0.05 -0.03 -0.04 6.97 6.82 1znpA1 GLN 8 HE22 -0.15 -0.01 -0.03 -0.04 7.69 7.46 1znpA1 ALA 9 H -0.17 0.21 -0.40 -0.55 8.40 7.50 1znpA1 ALA 9 HA -0.11 0.07 0.48 -0.75 4.34 4.02 1znpA1 ALA 9 HB3 -0.11 0.07 0.07 -0.04 1.41 1.39 1znpA1 ILE 10 H -0.26 0.41 -0.16 -0.55 8.25 7.69 1znpA1 ILE 10 HA -0.18 0.06 0.38 -0.75 4.18 3.69 1znpA1 ILE 10 HB -0.31 0.07 0.12 -0.04 1.89 1.73 1znpA1 ILE 10 HG12 -0.24 -0.01 -0.06 -0.04 1.49 1.14 1znpA1 ILE 10 HG13 -0.36 0.19 -0.01 -0.04 1.21 0.98 1znpA1 ILE 10 HG23 -0.18 -0.01 -0.19 -0.04 0.93 0.50 1znpA1 ILE 10 HD13 -0.70 -0.04 -0.15 -0.04 0.88 -0.04 1znpA1 ILE 11 H -0.23 0.72 -0.01 -0.55 8.25 8.19 1znpA1 ILE 11 HA -0.14 -0.03 0.29 -0.75 4.18 3.54 1znpA1 ILE 11 HB -0.26 0.01 0.10 -0.04 1.89 1.70 1znpA1 ILE 11 HG12 -0.42 -0.05 -0.08 -0.04 1.49 0.90 1znpA1 ILE 11 HG13 -0.37 0.14 -0.00 -0.04 1.21 0.94 1znpA1 ILE 11 HG23 -0.21 0.02 -0.21 -0.04 0.93 0.49 1znpA1 ILE 11 HD13 -1.12 -0.02 -0.14 -0.04 0.88 -0.45 1znpA1 ARG 12 H -0.14 0.40 -0.42 -0.55 8.46 7.74 1znpA1 ARG 12 HA -0.09 0.06 0.48 -0.75 4.34 4.03 1znpA1 ARG 12 HB2 -0.09 -0.04 0.10 -0.04 1.90 1.84 1znpA1 ARG 12 HB3 -0.10 0.08 0.20 -0.04 1.80 1.94 1znpA1 ARG 12 HG2 -0.06 -0.06 -0.02 -0.04 1.67 1.48 1znpA1 ARG 12 HG3 -0.07 0.04 -0.27 -0.04 1.67 1.33 1znpA1 ARG 12 HD2 -0.06 0.03 0.12 -0.04 3.22 3.26 1znpA1 ARG 12 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.10 1znpA1 GLU 13 H -0.12 0.65 -0.04 -0.55 8.60 8.55 1znpA1 GLU 13 HA -0.08 0.01 0.40 -0.75 4.29 3.87 1znpA1 GLU 13 HB2 -0.10 -0.00 0.13 -0.04 2.09 2.08 1znpA1 GLU 13 HB3 -0.13 0.01 0.15 -0.04 1.99 1.99 1znpA1 GLU 13 HG2 -0.09 -0.05 -0.04 -0.04 2.34 2.11 1znpA1 GLU 13 HG3 -0.10 0.01 -0.22 -0.04 2.34 1.99 1znpA1 LEU 14 H -0.13 0.66 -0.15 -0.55 8.37 8.21 1znpA1 LEU 14 HA -0.11 0.15 0.72 -0.75 4.35 4.36 1znpA1 LEU 14 HB2 -0.12 0.05 -0.04 -0.04 1.64 1.48 1znpA1 LEU 14 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.52 1znpA1 LEU 14 HG -0.22 -0.01 -0.09 -0.04 1.64 1.27 1znpA1 LEU 14 HD13 -0.64 -0.03 -0.08 -0.04 0.93 0.14 1znpA1 LEU 14 HD23 -0.19 0.02 -0.08 -0.04 0.89 0.59 1znpA1 GLY 15 H -0.11 0.29 -0.42 -0.55 8.43 7.65 1znpA1 GLY 15 HA2 -0.09 0.04 0.31 -0.51 4.01 3.76 1znpA1 GLY 15 HA3 -0.19 -0.01 0.43 -0.51 4.01 3.73 1znpA1 LEU 16 H -0.05 0.26 -0.04 -0.55 8.37 8.00 1znpA1 LEU 16 HA 0.08 0.21 0.29 -0.75 4.35 4.17 1znpA1 LEU 16 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.57 1znpA1 LEU 16 HB3 0.20 -0.08 -0.21 -0.04 1.64 1.50 1znpA1 LEU 16 HG 0.19 -0.00 -0.47 -0.04 1.64 1.31 1znpA1 LEU 16 HD13 0.10 0.01 -0.36 -0.04 0.93 0.64 1znpA1 LEU 16 HD23 -0.00 -0.02 -0.29 -0.04 0.89 0.54 1znpA1 GLU 17 H 0.11 0.59 0.42 -0.55 8.60 9.17 1znpA1 GLU 17 HA 0.19 0.14 0.82 -0.75 4.29 4.69 1znpA1 GLU 17 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 1znpA1 GLU 17 HB3 0.07 0.00 0.10 -0.04 1.99 2.12 1znpA1 GLU 17 HG2 0.02 0.13 -0.43 -0.04 2.34 2.03 1znpA1 GLU 17 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.24 1znpA1 PRO 18 HA -0.33 0.29 0.67 -0.51 4.44 4.56 1znpA1 PRO 18 HB2 -0.10 0.07 -0.02 -0.04 2.28 2.18 1znpA1 PRO 18 HB3 -0.26 -0.03 0.11 -0.04 2.02 1.80 1znpA1 PRO 18 HG2 0.03 0.02 0.10 -0.04 2.03 2.13 1znpA1 PRO 18 HG3 0.04 0.01 0.08 -0.04 2.03 2.11 1znpA1 PRO 18 HD2 0.12 0.10 0.24 -0.04 3.68 4.09 1znpA1 PRO 18 HD3 0.24 0.10 0.17 -0.04 3.65 4.12 1znpA1 HIS 19 H 0.06 0.65 0.09 -0.55 8.41 8.66 1znpA1 HIS 19 HA 0.04 0.17 0.66 -0.75 4.63 4.74 1znpA1 HIS 19 HB2 0.14 -0.02 -0.18 -0.04 3.26 3.16 1znpA1 HIS 19 HB3 0.12 0.20 -0.16 -0.04 3.20 3.32 1znpA1 HIS 19 HD2 -2.06 -0.02 -0.10 -0.04 6.97 4.74 1znpA1 HIS 19 HE1 -0.48 0.03 -0.08 -0.04 7.75 7.17 1znpA1 PRO 20 HA -0.05 0.09 0.39 -0.51 4.44 4.36 1znpA1 PRO 20 HB2 -0.11 0.02 -0.00 -0.04 2.28 2.15 1znpA1 PRO 20 HB3 -0.06 0.03 0.07 -0.04 2.02 2.03 1znpA1 PRO 20 HG2 -0.52 0.00 0.05 -0.04 2.03 1.53 1znpA1 PRO 20 HG3 -0.30 0.06 0.05 -0.04 2.03 1.80 1znpA1 PRO 20 HD2 -1.80 0.06 0.15 -0.04 3.68 2.05 1znpA1 PRO 20 HD3 -0.54 0.20 0.20 -0.04 3.65 3.47 1znpA1 GLU 21 H 0.71 0.05 -0.40 -0.55 8.60 8.41 1znpA1 GLU 21 HA 0.21 0.18 0.60 -0.75 4.29 4.53 1znpA1 GLU 21 HB2 0.09 0.12 0.06 -0.04 2.09 2.31 1znpA1 GLU 21 HB3 0.27 -0.06 -0.05 -0.04 1.99 2.11 1znpA1 GLU 21 HG2 -0.01 -0.06 -0.11 -0.04 2.34 2.12 1znpA1 GLU 21 HG3 0.11 0.04 -0.23 -0.04 2.34 2.22 1znpA1 GLY 22 H 0.15 0.41 -0.38 -0.55 8.43 8.07 1znpA1 GLY 22 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 1znpA1 GLY 22 HA3 0.19 0.32 0.96 -0.51 4.01 4.96 1znpA1 GLY 23 H -0.11 0.03 0.15 -0.55 8.43 7.95 1znpA1 GLY 23 HA2 -0.09 -0.00 0.42 -0.51 4.01 3.83 1znpA1 GLY 23 HA3 -0.17 0.18 0.63 -0.51 4.01 4.14 1znpA1 PHE 24 H 0.06 0.47 0.35 -0.55 8.34 8.67 1znpA1 PHE 24 HA 0.19 0.24 0.77 -0.75 4.62 5.07 1znpA1 PHE 24 HB2 0.00 -0.06 -0.05 -0.04 3.15 3.00 1znpA1 PHE 24 HB3 0.05 0.01 -0.25 -0.04 3.06 2.83 1znpA1 PHE 24 HD2 0.01 0.06 -0.20 -0.04 7.28 7.11 1znpA1 PHE 24 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 1znpA1 PHE 24 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1znpA1 TYR 25 H 0.39 0.78 0.38 -0.55 8.29 9.29 1znpA1 TYR 25 HA 0.24 0.19 0.75 -0.75 4.56 4.99 1znpA1 TYR 25 HB2 0.25 0.12 0.20 -0.04 3.06 3.58 1znpA1 TYR 25 HB3 0.43 -0.06 -0.36 -0.04 2.98 2.95 1znpA1 TYR 25 HD2 0.13 0.07 -0.17 -0.04 7.15 7.14 1znpA1 TYR 25 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.74 1znpA1 HIS 26 H 0.20 0.46 0.29 -0.55 8.41 8.81 1znpA1 HIS 26 HA -0.44 0.09 0.65 -0.75 4.63 4.18 1znpA1 HIS 26 HB2 -0.05 0.19 -0.18 -0.04 3.26 3.19 1znpA1 HIS 26 HB3 0.10 -0.12 -0.05 -0.04 3.20 3.09 1znpA1 HIS 26 HD2 0.07 -0.17 -0.23 -0.04 6.97 6.60 1znpA1 HIS 26 HE1 -0.02 -0.10 0.05 -0.04 7.75 7.64 1znpA1 GLN 27 H -0.52 0.17 0.17 -0.55 8.47 7.75 1znpA1 GLN 27 HA -0.11 0.10 0.83 -0.75 4.36 4.43 1znpA1 GLN 27 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.23 1znpA1 GLN 27 HB3 -0.19 0.01 0.17 -0.04 2.02 1.97 1znpA1 GLN 27 HG2 -0.09 -0.12 -0.12 -0.04 2.40 2.03 1znpA1 GLN 27 HG3 -0.04 0.13 0.20 -0.04 2.39 2.65 1znpA1 GLN 27 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.89 1znpA1 GLN 27 HE22 -0.07 -0.07 -0.18 -0.04 7.69 7.34 1znpA1 THR 28 H -0.12 0.34 0.27 -0.55 8.28 8.22 1znpA1 THR 28 HA -0.06 0.24 0.87 -0.75 4.39 4.68 1znpA1 THR 28 HB -0.11 -0.01 0.06 -0.04 4.32 4.22 1znpA1 THR 28 HG23 -0.36 0.04 -0.12 -0.04 1.22 0.74 1znpA1 PHE 29 H 0.01 0.23 0.16 -0.55 8.34 8.19 1znpA1 PHE 29 HA -0.05 0.09 0.46 -0.75 4.62 4.38 1znpA1 PHE 29 HB2 -0.06 0.26 -0.16 -0.04 3.15 3.15 1znpA1 PHE 29 HB3 -0.07 -0.13 -0.15 -0.04 3.06 2.68 1znpA1 PHE 29 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 1znpA1 PHE 29 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.22 1znpA1 PHE 29 HZ 0.01 -0.08 -0.04 -0.04 7.32 7.17 1znpA1 ARG 30 H -0.66 0.29 0.10 -0.55 8.46 7.63 1znpA1 ARG 30 HA -0.44 0.26 0.84 -0.75 4.34 4.25 1znpA1 ARG 30 HB2 -0.16 -0.03 0.01 -0.04 1.90 1.68 1znpA1 ARG 30 HB3 -0.21 -0.08 0.07 -0.04 1.80 1.54 1znpA1 ARG 30 HG2 -0.20 0.10 -0.29 -0.04 1.67 1.24 1znpA1 ARG 30 HG3 -0.15 0.19 0.09 -0.04 1.67 1.76 1znpA1 ARG 30 HD2 -0.08 -0.13 -0.05 -0.04 3.22 2.91 1znpA1 ARG 30 HD3 -0.08 0.23 -0.08 -0.04 3.22 3.26 1znpA1 ASP 31 H -0.54 0.56 0.25 -0.55 8.40 8.12 1znpA1 ASP 31 HA -0.33 -0.04 0.52 -0.75 4.63 4.03 1znpA1 ASP 31 HB2 0.02 0.08 0.18 -0.04 2.71 2.94 1znpA1 ASP 31 HB3 -0.07 -0.03 0.26 -0.04 2.70 2.82 1znpA1 LYS 32 H -0.03 0.07 0.24 -0.55 8.42 8.15 1znpA1 LYS 32 HA -0.09 0.20 0.47 -0.75 4.32 4.14 1znpA1 LYS 32 HB2 -0.00 -0.07 0.07 -0.04 1.87 1.83 1znpA1 LYS 32 HB3 -0.03 0.00 0.11 -0.04 1.79 1.83 1znpA1 LYS 32 HG2 0.02 -0.04 0.14 -0.04 1.46 1.53 1znpA1 LYS 32 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1znpA1 LYS 32 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1znpA1 LYS 32 HD3 -0.10 0.15 -0.11 -0.04 1.68 1.58 1znpA1 LYS 32 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 1znpA1 LYS 32 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 1znpA1 ALA 33 H -0.03 -0.06 -0.14 -0.55 8.40 7.62 1znpA1 ALA 33 HA -0.11 0.10 0.65 -0.75 4.34 4.23 1znpA1 ALA 33 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 1znpA1 GLY 34 H -0.28 0.07 0.16 -0.55 8.43 7.84 1znpA1 GLY 34 HA2 -0.40 0.01 0.29 -0.51 4.01 3.40 1znpA1 GLY 34 HA3 -0.93 0.12 0.56 -0.51 4.01 3.24 1znpA1 GLY 35 H -0.13 0.01 0.09 -0.55 8.43 7.85 1znpA1 GLY 35 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 1znpA1 GLY 35 HA3 -0.07 0.10 0.54 -0.51 4.01 4.07 1znpA1 GLU 36 H -0.05 0.11 0.16 -0.55 8.60 8.28 1znpA1 GLU 36 HA -0.06 0.18 0.57 -0.75 4.29 4.23 1znpA1 GLU 36 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 1znpA1 GLU 36 HB3 -0.04 0.05 0.00 -0.04 1.99 1.97 1znpA1 GLU 36 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.29 1znpA1 GLU 36 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 1znpA1 ARG 37 H -0.06 -0.00 -0.04 -0.55 8.46 7.80 1znpA1 ARG 37 HA -0.05 0.08 0.58 -0.75 4.34 4.20 1znpA1 ARG 37 HB2 -0.04 0.05 0.11 -0.04 1.90 1.97 1znpA1 ARG 37 HB3 -0.05 0.19 0.08 -0.04 1.80 1.99 1znpA1 ARG 37 HG2 -0.06 -0.03 -0.07 -0.04 1.67 1.47 1znpA1 ARG 37 HG3 -0.05 -0.20 -0.01 -0.04 1.67 1.38 1znpA1 ARG 37 HD2 -0.06 -0.14 -0.04 -0.04 3.22 2.95 1znpA1 ARG 37 HD3 -0.04 -0.00 0.02 -0.04 3.22 3.15 1znpA1 GLY 38 H -0.10 -0.07 -0.58 -0.55 8.43 7.13 1znpA1 GLY 38 HA2 -0.16 0.16 0.01 -0.51 4.01 3.50 1znpA1 GLY 38 HA3 -0.13 0.08 0.53 -0.51 4.01 3.98 1znpA1 HIS 39 H -0.15 0.50 0.27 -0.55 8.41 8.49 1znpA1 HIS 39 HA 0.01 0.01 0.39 -0.75 4.63 4.28 1znpA1 HIS 39 HB2 0.04 -0.08 0.07 -0.04 3.26 3.25 1znpA1 HIS 39 HB3 0.04 -0.03 0.01 -0.04 3.20 3.16 1znpA1 HIS 39 HD2 0.03 -0.04 -0.09 -0.04 6.97 6.83 1znpA1 HIS 39 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1znpA1 SER 40 H 0.04 -0.00 -0.22 -0.55 8.46 7.73 1znpA1 SER 40 HA 0.06 0.52 0.65 -0.75 4.49 4.97 1znpA1 SER 40 HB2 0.11 -0.03 0.11 -0.04 3.95 4.09 1znpA1 SER 40 HB3 0.12 0.05 -0.20 -0.04 3.93 3.86 1znpA1 THR 41 H 0.07 0.52 0.43 -0.55 8.28 8.75 1znpA1 THR 41 HA -0.04 0.21 0.86 -0.75 4.39 4.67 1znpA1 THR 41 HB -0.01 0.11 0.33 -0.04 4.32 4.72 1znpA1 THR 41 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 1znpA1 ALA 42 H 0.07 0.49 0.44 -0.55 8.40 8.86 1znpA1 ALA 42 HA 0.01 0.34 1.04 -0.75 4.34 4.97 1znpA1 ALA 42 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.37 1znpA1 ILE 43 H -0.06 0.26 0.36 -0.55 8.25 8.27 1znpA1 ILE 43 HA -0.07 0.09 0.96 -0.75 4.18 4.41 1znpA1 ILE 43 HB -0.11 0.01 -0.17 -0.04 1.89 1.58 1znpA1 ILE 43 HG12 0.22 -0.02 -0.13 -0.04 1.49 1.52 1znpA1 ILE 43 HG13 0.03 0.02 0.10 -0.04 1.21 1.33 1znpA1 ILE 43 HG23 -0.01 0.03 -0.33 -0.04 0.93 0.59 1znpA1 ILE 43 HD13 -0.08 0.06 -0.11 -0.04 0.88 0.70 1znpA1 TYR 44 H 0.15 0.62 0.40 -0.55 8.29 8.91 1znpA1 TYR 44 HA 0.18 0.21 0.93 -0.75 4.56 5.13 1znpA1 TYR 44 HB2 0.15 0.05 0.18 -0.04 3.06 3.40 1znpA1 TYR 44 HB3 0.12 -0.01 -0.01 -0.04 2.98 3.05 1znpA1 TYR 44 HD2 0.19 0.11 0.03 -0.04 7.15 7.44 1znpA1 TYR 44 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 1znpA1 TYR 45 H 0.29 0.73 0.35 -0.55 8.29 9.12 1znpA1 TYR 45 HA 0.15 0.30 0.98 -0.75 4.56 5.24 1znpA1 TYR 45 HB2 -0.13 -0.03 -0.32 -0.04 3.06 2.54 1znpA1 TYR 45 HB3 -0.18 -0.06 -0.14 -0.04 2.98 2.56 1znpA1 TYR 45 HD2 -0.08 -0.03 -0.17 -0.04 7.15 6.83 1znpA1 TYR 45 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 1znpA1 LEU 46 H -0.36 0.59 0.34 -0.55 8.37 8.40 1znpA1 LEU 46 HA -0.03 0.37 1.16 -0.75 4.35 5.09 1znpA1 LEU 46 HB2 0.02 -0.01 -0.16 -0.04 1.64 1.44 1znpA1 LEU 46 HB3 0.05 -0.04 0.02 -0.04 1.64 1.62 1znpA1 LEU 46 HG 0.10 0.11 -0.01 -0.04 1.64 1.80 1znpA1 LEU 46 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.60 1znpA1 LEU 46 HD23 0.04 -0.03 -0.38 -0.04 0.89 0.47 1znpA1 LEU 47 H 0.06 0.42 0.35 -0.55 8.37 8.65 1znpA1 LEU 47 HA 0.04 0.18 0.94 -0.75 4.35 4.76 1znpA1 LEU 47 HB2 0.11 -0.11 0.01 -0.04 1.64 1.61 1znpA1 LEU 47 HB3 0.09 0.21 0.12 -0.04 1.64 2.02 1znpA1 LEU 47 HG -0.02 -0.06 -0.35 -0.04 1.64 1.17 1znpA1 LEU 47 HD13 0.27 -0.01 -0.27 -0.04 0.93 0.88 1znpA1 LEU 47 HD23 0.08 0.03 -0.31 -0.04 0.89 0.66 1znpA1 GLU 48 H 0.13 0.43 0.26 -0.55 8.60 8.87 1znpA1 GLU 48 HA 0.17 0.20 1.01 -0.75 4.29 4.91 1znpA1 GLU 48 HB2 0.12 0.08 0.05 -0.04 2.09 2.29 1znpA1 GLU 48 HB3 0.12 0.05 0.30 -0.04 1.99 2.42 1znpA1 GLU 48 HG2 0.10 -0.02 -0.22 -0.04 2.34 2.16 1znpA1 GLU 48 HG3 0.21 -0.01 -0.05 -0.04 2.34 2.44 1znpA1 LYS 49 H 0.09 0.27 0.27 -0.55 8.42 8.50 1znpA1 LYS 49 HA 0.05 0.09 0.37 -0.75 4.32 4.09 1znpA1 LYS 49 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 1znpA1 LYS 49 HB3 0.05 -0.08 0.13 -0.04 1.79 1.85 1znpA1 LYS 49 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.35 1znpA1 LYS 49 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.32 1znpA1 LYS 49 HD2 0.03 0.01 0.05 -0.04 1.69 1.75 1znpA1 LYS 49 HD3 0.02 0.04 -0.10 -0.04 1.68 1.60 1znpA1 LYS 49 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 1znpA1 LYS 49 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1znpA1 GLY 50 H 0.05 0.17 0.10 -0.55 8.43 8.20 1znpA1 GLY 50 HA2 0.04 -0.00 0.39 -0.51 4.01 3.94 1znpA1 GLY 50 HA3 0.06 0.11 0.72 -0.51 4.01 4.39 1znpA1 VAL 51 H 0.09 0.27 -0.16 -0.55 8.24 7.89 1znpA1 VAL 51 HA 0.10 0.02 0.49 -0.75 4.13 3.99 1znpA1 VAL 51 HB 0.10 -0.01 0.12 -0.04 2.12 2.28 1znpA1 VAL 51 HG13 0.12 0.01 0.08 -0.04 0.97 1.13 1znpA1 VAL 51 HG23 0.17 -0.07 0.12 -0.04 0.95 1.13 1znpA1 ARG 52 H 0.09 0.13 0.32 -0.55 8.46 8.45 1znpA1 ARG 52 HA 0.09 0.07 0.86 -0.75 4.34 4.60 1znpA1 ARG 52 HB2 -0.00 0.23 0.34 -0.04 1.90 2.42 1znpA1 ARG 52 HB3 0.01 -0.03 0.11 -0.04 1.80 1.86 1znpA1 ARG 52 HG2 -0.06 -0.08 0.10 -0.04 1.67 1.59 1znpA1 ARG 52 HG3 -0.23 0.05 -0.21 -0.04 1.67 1.23 1znpA1 ARG 52 HD2 -0.11 0.01 -0.01 -0.04 3.22 3.07 1znpA1 ARG 52 HD3 -0.04 0.02 0.07 -0.04 3.22 3.23 1znpA1 SER 53 H 0.10 0.71 0.30 -0.55 8.46 9.03 1znpA1 SER 53 HA 0.31 0.27 0.78 -0.75 4.49 5.10 1znpA1 SER 53 HB2 0.49 -0.05 -0.11 -0.04 3.95 4.25 1znpA1 SER 53 HB3 0.27 -0.21 0.21 -0.04 3.93 4.15 1znpA1 HIS 54 H 0.50 0.70 0.28 -0.55 8.41 9.35 1znpA1 HIS 54 HA 0.07 -0.03 0.49 -0.75 4.63 4.42 1znpA1 HIS 54 HB2 0.21 0.07 0.13 -0.04 3.26 3.63 1znpA1 HIS 54 HB3 0.24 0.03 0.11 -0.04 3.20 3.53 1znpA1 HIS 54 HD2 0.15 -0.04 0.05 -0.04 6.97 7.08 1znpA1 HIS 54 HE1 0.07 -0.08 0.03 -0.04 7.75 7.72 1znpA1 TRP 55 H 0.41 0.04 0.15 -0.55 7.97 8.02 1znpA1 TRP 55 HA 0.32 0.20 0.44 -0.75 4.62 4.83 1znpA1 TRP 55 HB2 0.24 0.02 0.09 -0.04 3.23 3.54 1znpA1 TRP 55 HB3 0.21 -0.02 -0.06 -0.04 3.23 3.32 1znpA1 TRP 55 HD1 0.17 0.09 0.03 -0.04 7.22 7.46 1znpA1 TRP 55 HE1 -0.08 -0.00 0.03 -0.04 10.20 10.10 1znpA1 TRP 55 HE3 0.34 0.02 -0.23 -0.04 7.59 7.68 1znpA1 TRP 55 HZ2 -0.15 -0.02 -0.08 -0.04 7.44 7.15 1znpA1 TRP 55 HZ3 0.20 0.07 -0.46 -0.04 7.13 6.89 1znpA1 TRP 55 HH2 0.03 -0.05 -0.26 -0.04 7.19 6.86 1znpA1 HIS 56 H 0.45 0.44 0.50 -0.55 8.41 9.25 1znpA1 HIS 56 HA 0.39 0.24 0.88 -0.75 4.63 5.38 1znpA1 HIS 56 HB2 -0.41 -0.10 0.10 -0.04 3.26 2.81 1znpA1 HIS 56 HB3 0.14 0.11 -0.32 -0.04 3.20 3.09 1znpA1 HIS 56 HD2 0.17 -0.09 -0.26 -0.04 6.97 6.75 1znpA1 HIS 56 HE1 0.26 -0.11 -0.19 -0.04 7.75 7.67 1znpA1 ARG 57 H -0.27 0.56 0.29 -0.55 8.46 8.48 1znpA1 ARG 57 HA -0.20 0.17 0.63 -0.75 4.34 4.19 1znpA1 ARG 57 HB2 -0.43 -0.01 -0.37 -0.04 1.90 1.05 1znpA1 ARG 57 HB3 -0.80 0.02 -0.47 -0.04 1.80 0.51 1znpA1 ARG 57 HG2 -0.91 0.05 -0.08 -0.04 1.67 0.69 1znpA1 ARG 57 HG3 -0.51 -0.10 -0.36 -0.04 1.67 0.66 1znpA1 ARG 57 HD2 -0.78 0.12 -0.19 -0.04 3.22 2.33 1znpA1 ARG 57 HD3 -2.39 0.00 -0.24 -0.04 3.22 0.55 1znpA1 VAL 58 H -0.05 0.28 0.11 -0.55 8.24 8.04 1znpA1 VAL 58 HA 0.03 0.35 0.91 -0.75 4.13 4.67 1znpA1 VAL 58 HB 0.08 0.10 0.21 -0.04 2.12 2.46 1znpA1 VAL 58 HG13 0.05 -0.05 -0.09 -0.04 0.97 0.84 1znpA1 VAL 58 HG23 0.35 0.00 -0.10 -0.04 0.95 1.15 1znpA1 THR 59 H -0.11 0.52 0.10 -0.55 8.28 8.24 1znpA1 THR 59 HA -0.15 0.04 0.32 -0.75 4.39 3.85 1znpA1 THR 59 HB -0.10 0.00 0.01 -0.04 4.32 4.19 1znpA1 THR 59 HG23 -0.15 0.04 -0.11 -0.04 1.22 0.95 1znpA1 ASP 60 H -0.07 0.12 -0.15 -0.55 8.40 7.75 1znpA1 ASP 60 HA -0.04 0.24 0.96 -0.75 4.63 5.04 1znpA1 ASP 60 HB2 -0.03 0.01 0.18 -0.04 2.71 2.82 1znpA1 ASP 60 HB3 -0.04 0.03 -0.09 -0.04 2.70 2.55 1znpA1 ALA 61 H -0.02 0.35 -0.10 -0.55 8.40 8.09 1znpA1 ALA 61 HA 0.01 0.10 0.64 -0.75 4.34 4.34 1znpA1 ALA 61 HB3 0.02 0.03 -0.24 -0.04 1.41 1.18 1znpA1 VAL 62 H 0.03 0.12 0.18 -0.55 8.24 8.03 1znpA1 VAL 62 HA 0.05 0.22 0.58 -0.75 4.13 4.22 1znpA1 VAL 62 HB 0.04 -0.07 0.17 -0.04 2.12 2.22 1znpA1 VAL 62 HG13 0.05 0.04 -0.25 -0.04 0.97 0.77 1znpA1 VAL 62 HG23 0.02 -0.04 0.05 -0.04 0.95 0.95 1znpA1 GLU 63 H 0.10 0.60 0.27 -0.55 8.60 9.01 1znpA1 GLU 63 HA 0.09 0.29 1.09 -0.75 4.29 5.00 1znpA1 GLU 63 HB2 0.13 -0.03 -0.12 -0.04 2.09 2.03 1znpA1 GLU 63 HB3 0.20 0.04 0.11 -0.04 1.99 2.30 1znpA1 GLU 63 HG2 0.13 -0.03 -0.33 -0.04 2.34 2.08 1znpA1 GLU 63 HG3 -0.03 -0.02 -0.19 -0.04 2.34 2.06 1znpA1 VAL 64 H 0.09 0.62 0.34 -0.55 8.24 8.74 1znpA1 VAL 64 HA 0.10 0.23 1.22 -0.75 4.13 4.92 1znpA1 VAL 64 HB 0.12 -0.04 0.15 -0.04 2.12 2.31 1znpA1 VAL 64 HG13 -0.29 0.01 -0.20 -0.04 0.97 0.44 1znpA1 VAL 64 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 1znpA1 TRP 65 H 0.24 0.61 0.35 -0.55 7.97 8.63 1znpA1 TRP 65 HA -0.04 0.26 0.92 -0.75 4.62 5.01 1znpA1 TRP 65 HB2 -0.07 -0.02 0.12 -0.04 3.23 3.22 1znpA1 TRP 65 HB3 -0.03 0.00 -0.06 -0.04 3.23 3.10 1znpA1 TRP 65 HD1 -0.03 -0.01 -0.22 -0.04 7.22 6.92 1znpA1 TRP 65 HE1 0.00 0.03 -0.16 -0.04 10.20 10.03 1znpA1 TRP 65 HE3 0.06 -0.01 -0.15 -0.04 7.59 7.45 1znpA1 TRP 65 HZ2 0.02 0.05 -0.20 -0.04 7.44 7.28 1znpA1 TRP 65 HZ3 0.21 -0.02 -0.20 -0.04 7.13 7.07 1znpA1 TRP 65 HH2 0.17 0.01 -0.20 -0.04 7.19 7.13 1znpA1 HIS 66 H 0.08 0.59 0.38 -0.55 8.41 8.92 1znpA1 HIS 66 HA 0.05 0.39 1.09 -0.75 4.63 5.40 1znpA1 HIS 66 HB2 -0.34 -0.14 0.12 -0.04 3.26 2.86 1znpA1 HIS 66 HB3 -0.04 0.07 0.03 -0.04 3.20 3.21 1znpA1 HIS 66 HD2 -0.05 0.16 -0.33 -0.04 6.97 6.70 1znpA1 HIS 66 HE1 0.05 -0.03 -0.11 -0.04 7.75 7.62 1znpA1 TYR 67 H 0.20 0.58 0.28 -0.55 8.29 8.79 1znpA1 TYR 67 HA -0.00 0.09 0.66 -0.75 4.56 4.55 1znpA1 TYR 67 HB2 0.05 -0.01 -0.11 -0.04 3.06 2.95 1znpA1 TYR 67 HB3 0.05 -0.02 0.10 -0.04 2.98 3.07 1znpA1 TYR 67 HD2 0.07 0.02 -0.23 -0.04 7.15 6.97 1znpA1 TYR 67 HE2 0.04 0.14 -0.37 -0.04 6.85 6.62 1znpA1 TYR 68 H -0.52 0.45 0.41 -0.55 8.29 8.08 1znpA1 TYR 68 HA -0.14 0.21 1.09 -0.75 4.56 4.98 1znpA1 TYR 68 HB2 -0.11 0.07 -0.00 -0.04 3.06 2.97 1znpA1 TYR 68 HB3 -0.08 -0.05 -0.04 -0.04 2.98 2.77 1znpA1 TYR 68 HD2 0.06 0.06 -0.21 -0.04 7.15 7.03 1znpA1 TYR 68 HE2 0.17 0.02 -0.14 -0.04 6.85 6.86 1znpA1 ALA 69 H -0.43 0.40 0.39 -0.55 8.40 8.20 1znpA1 ALA 69 HA -0.09 0.14 0.64 -0.75 4.34 4.28 1znpA1 ALA 69 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 1znpA1 GLY 70 H 0.05 0.11 0.18 -0.55 8.43 8.22 1znpA1 GLY 70 HA2 -0.56 -0.05 0.40 -0.51 4.01 3.29 1znpA1 GLY 70 HA3 -0.49 0.22 0.78 -0.51 4.01 4.01 1znpA1 ALA 71 H -0.30 0.26 0.35 -0.55 8.40 8.16 1znpA1 ALA 71 HA -0.03 0.08 0.49 -0.75 4.34 4.12 1znpA1 ALA 71 HB3 -0.07 -0.04 0.04 -0.04 1.41 1.30 1znpA1 PRO 72 HA 0.03 0.20 0.59 -0.51 4.44 4.75 1znpA1 PRO 72 HB2 -0.05 0.08 -0.06 -0.04 2.28 2.21 1znpA1 PRO 72 HB3 -0.12 -0.10 0.03 -0.04 2.02 1.80 1znpA1 PRO 72 HG2 -0.03 0.01 -0.05 -0.04 2.03 1.92 1znpA1 PRO 72 HG3 -0.05 0.03 -0.00 -0.04 2.03 1.97 1znpA1 PRO 72 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 1znpA1 PRO 72 HD3 -0.06 0.11 0.14 -0.04 3.65 3.81 1znpA1 ILE 73 H 0.02 0.71 0.35 -0.55 8.25 8.79 1znpA1 ILE 73 HA 0.01 0.16 1.02 -0.75 4.18 4.62 1znpA1 ILE 73 HB 0.12 0.01 -0.01 -0.04 1.89 1.97 1znpA1 ILE 73 HG12 0.09 0.08 -0.34 -0.04 1.49 1.28 1znpA1 ILE 73 HG13 0.13 0.04 -0.28 -0.04 1.21 1.06 1znpA1 ILE 73 HG23 -0.09 -0.02 -0.35 -0.04 0.93 0.43 1znpA1 ILE 73 HD13 0.30 -0.01 -0.21 -0.04 0.88 0.92 1znpA1 ALA 74 H -0.08 0.60 0.25 -0.55 8.40 8.62 1znpA1 ALA 74 HA -0.19 0.19 0.90 -0.75 4.34 4.49 1znpA1 ALA 74 HB3 -0.14 -0.00 0.04 -0.04 1.41 1.26 1znpA1 LEU 75 H -0.30 0.73 0.30 -0.55 8.37 8.56 1znpA1 LEU 75 HA -0.53 0.21 0.98 -0.75 4.35 4.27 1znpA1 LEU 75 HB2 -0.44 -0.06 -0.04 -0.04 1.64 1.06 1znpA1 LEU 75 HB3 -0.20 -0.05 0.13 -0.04 1.64 1.48 1znpA1 LEU 75 HG -0.39 0.05 -0.21 -0.04 1.64 1.04 1znpA1 LEU 75 HD13 -1.36 0.04 -0.09 -0.04 0.93 -0.52 1znpA1 LEU 75 HD23 -0.64 -0.02 -0.13 -0.04 0.89 0.06 1znpA1 HIS 76 H -0.37 0.80 0.40 -0.55 8.41 8.70 1znpA1 HIS 76 HA -0.11 0.27 1.12 -0.75 4.63 5.15 1znpA1 HIS 76 HB2 -0.49 -0.03 0.10 -0.04 3.26 2.80 1znpA1 HIS 76 HB3 0.06 0.01 -0.02 -0.04 3.20 3.20 1znpA1 HIS 76 HD2 -0.37 0.02 -0.27 -0.04 6.97 6.31 1znpA1 HIS 76 HE1 -0.09 -0.03 -0.15 -0.04 7.75 7.44 1znpA1 LEU 77 H 0.09 0.70 0.41 -0.55 8.37 9.02 1znpA1 LEU 77 HA 0.29 0.45 1.13 -0.75 4.35 5.46 1znpA1 LEU 77 HB2 0.18 -0.12 0.08 -0.04 1.64 1.74 1znpA1 LEU 77 HB3 0.18 0.01 0.02 -0.04 1.64 1.81 1znpA1 LEU 77 HG 0.26 -0.03 -0.20 -0.04 1.64 1.63 1znpA1 LEU 77 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 1znpA1 LEU 77 HD23 0.01 0.05 -0.37 -0.04 0.89 0.53 1znpA1 SER 78 H 0.35 0.74 0.12 -0.55 8.46 9.13 1znpA1 SER 78 HA 0.15 0.25 0.90 -0.75 4.49 5.03 1znpA1 SER 78 HB2 0.09 0.06 -0.22 -0.04 3.95 3.84 1znpA1 SER 78 HB3 0.19 0.02 0.06 -0.04 3.93 4.15 1znpA1 GLN 79 H 0.12 0.17 0.11 -0.55 8.47 8.33 1znpA1 GLN 79 HA 0.11 0.12 0.54 -0.75 4.36 4.37 1znpA1 GLN 79 HB2 0.08 0.02 0.11 -0.04 2.15 2.32 1znpA1 GLN 79 HB3 0.07 -0.10 0.15 -0.04 2.02 2.11 1znpA1 GLN 79 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 1znpA1 GLN 79 HG3 0.04 0.03 -0.17 -0.04 2.39 2.25 1znpA1 GLN 79 HE21 -0.02 0.27 -0.33 -0.04 6.97 6.85 1znpA1 GLN 79 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.55 1znpA1 ASP 80 H 0.10 0.02 0.08 -0.55 8.40 8.04 1znpA1 ASP 80 HA 0.11 0.30 0.72 -0.75 4.63 5.01 1znpA1 ASP 80 HB2 0.06 0.08 0.14 -0.04 2.71 2.95 1znpA1 ASP 80 HB3 0.06 0.02 0.08 -0.04 2.70 2.81 1znpA1 GLY 81 H 0.21 0.08 -0.43 -0.55 8.43 7.75 1znpA1 GLY 81 HA2 0.16 0.09 0.22 -0.51 4.01 3.97 1znpA1 GLY 81 HA3 0.22 0.21 0.60 -0.51 4.01 4.53 1znpA1 ARG 82 H 0.03 -0.13 -0.23 -0.55 8.46 7.58 1znpA1 ARG 82 HA -0.13 0.21 0.69 -0.75 4.34 4.36 1znpA1 ARG 82 HB2 -0.02 0.07 -0.19 -0.04 1.90 1.72 1znpA1 ARG 82 HB3 -0.01 -0.12 0.03 -0.04 1.80 1.66 1znpA1 ARG 82 HG2 -0.04 -0.00 -0.05 -0.04 1.67 1.54 1znpA1 ARG 82 HG3 -0.05 -0.00 -0.19 -0.04 1.67 1.39 1znpA1 ARG 82 HD2 -0.12 0.09 -0.04 -0.04 3.22 3.11 1znpA1 ARG 82 HD3 -0.10 -0.04 0.05 -0.04 3.22 3.08 1znpA1 GLU 83 H 0.01 -0.02 0.10 -0.55 8.60 8.14 1znpA1 GLU 83 HA -0.02 0.12 0.51 -0.75 4.29 4.15 1znpA1 GLU 83 HB2 0.03 -0.15 0.17 -0.04 2.09 2.09 1znpA1 GLU 83 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 1znpA1 GLU 83 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1znpA1 GLU 83 HG3 -0.00 0.07 0.05 -0.04 2.34 2.41 1znpA1 VAL 84 H -0.01 0.21 0.23 -0.55 8.24 8.12 1znpA1 VAL 84 HA 0.07 0.34 1.06 -0.75 4.13 4.84 1znpA1 VAL 84 HB 0.02 0.02 -0.19 -0.04 2.12 1.93 1znpA1 VAL 84 HG13 -0.03 0.01 0.00 -0.04 0.97 0.91 1znpA1 VAL 84 HG23 0.18 -0.00 -0.19 -0.04 0.95 0.89 1znpA1 GLN 85 H 0.03 0.72 0.41 -0.55 8.47 9.09 1znpA1 GLN 85 HA -0.15 0.14 0.90 -0.75 4.36 4.50 1znpA1 GLN 85 HB2 -0.17 -0.01 0.06 -0.04 2.15 1.99 1znpA1 GLN 85 HB3 -0.45 0.02 0.05 -0.04 2.02 1.59 1znpA1 GLN 85 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.32 1znpA1 GLN 85 HG3 -0.01 -0.05 -0.47 -0.04 2.39 1.81 1znpA1 GLN 85 HE21 0.10 -0.06 -0.08 -0.04 6.97 6.89 1znpA1 GLN 85 HE22 0.06 -0.01 -0.21 -0.04 7.69 7.50 1znpA1 THR 86 H -0.40 0.21 0.17 -0.55 8.28 7.71 1znpA1 THR 86 HA -0.31 0.39 1.18 -0.75 4.39 4.89 1znpA1 THR 86 HB -0.09 -0.04 0.08 -0.04 4.32 4.22 1znpA1 THR 86 HG23 -0.15 -0.00 -0.24 -0.04 1.22 0.78 1znpA1 PHE 87 H -0.24 0.73 0.35 -0.55 8.34 8.62 1znpA1 PHE 87 HA -0.07 0.18 1.01 -0.75 4.62 4.99 1znpA1 PHE 87 HB2 -0.14 -0.03 0.03 -0.04 3.15 2.97 1znpA1 PHE 87 HB3 -0.08 0.06 -0.01 -0.04 3.06 2.98 1znpA1 PHE 87 HD2 -0.07 0.05 -0.07 -0.04 7.28 7.15 1znpA1 PHE 87 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1znpA1 PHE 87 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 1znpA1 THR 88 H 0.06 0.26 0.19 -0.55 8.28 8.24 1znpA1 THR 88 HA -0.05 0.27 0.92 -0.75 4.39 4.78 1znpA1 THR 88 HB -0.01 0.11 0.16 -0.04 4.32 4.53 1znpA1 THR 88 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 1znpA1 LEU 89 H -0.04 0.63 0.28 -0.55 8.37 8.69 1znpA1 LEU 89 HA -0.01 0.37 0.75 -0.75 4.35 4.71 1znpA1 LEU 89 HB2 -0.03 0.00 -0.05 -0.04 1.64 1.53 1znpA1 LEU 89 HB3 0.03 -0.09 0.12 -0.04 1.64 1.67 1znpA1 LEU 89 HG 0.20 -0.04 -0.31 -0.04 1.64 1.45 1znpA1 LEU 89 HD13 0.08 0.12 -0.26 -0.04 0.93 0.82 1znpA1 LEU 89 HD23 0.29 -0.02 -0.24 -0.04 0.89 0.89 1znpA1 GLY 90 H -0.07 0.51 -0.06 -0.55 8.43 8.26 1znpA1 GLY 90 HA2 -0.66 0.11 0.30 -0.51 4.01 3.25 1znpA1 GLY 90 HA3 -0.29 0.02 0.25 -0.51 4.01 3.47 1znpA1 PRO 91 HA -0.12 0.19 0.66 -0.51 4.44 4.67 1znpA1 PRO 91 HB2 -0.05 0.01 0.03 -0.04 2.28 2.23 1znpA1 PRO 91 HB3 -0.09 0.09 -0.00 -0.04 2.02 1.98 1znpA1 PRO 91 HG2 -0.18 -0.00 -0.04 -0.04 2.03 1.77 1znpA1 PRO 91 HG3 -0.18 0.11 -0.02 -0.04 2.03 1.90 1znpA1 PRO 91 HD2 -0.54 0.10 0.12 -0.04 3.68 3.32 1znpA1 PRO 91 HD3 -2.13 0.19 0.01 -0.04 3.65 1.68 1znpA1 ALA 92 H -0.15 0.15 -0.20 -0.55 8.40 7.65 1znpA1 ALA 92 HA -0.05 0.10 0.47 -0.75 4.34 4.11 1znpA1 ALA 92 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 1znpA1 ILE 93 H -0.03 0.68 0.21 -0.55 8.25 8.57 1znpA1 ILE 93 HA -0.02 0.40 0.34 -0.75 4.18 4.14 1znpA1 ILE 93 HB -0.01 0.13 0.17 -0.04 1.89 2.13 1znpA1 ILE 93 HG12 -0.00 -0.04 0.08 -0.04 1.49 1.49 1znpA1 ILE 93 HG13 -0.01 -0.02 0.17 -0.04 1.21 1.31 1znpA1 ILE 93 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.77 1znpA1 ILE 93 HD13 -0.01 0.13 0.13 -0.04 0.88 1.09 1znpA1 LEU 94 H -0.02 0.06 -0.36 -0.55 8.37 7.51 1znpA1 LEU 94 HA -0.01 0.20 0.76 -0.75 4.35 4.56 1znpA1 LEU 94 HB2 -0.01 0.00 0.00 -0.04 1.64 1.59 1znpA1 LEU 94 HB3 -0.01 0.02 0.16 -0.04 1.64 1.77 1znpA1 LEU 94 HG -0.01 -0.06 -0.02 -0.04 1.64 1.52 1znpA1 LEU 94 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1znpA1 LEU 94 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.78 1znpA1 GLU 95 H -0.02 0.45 -0.25 -0.55 8.60 8.24 1znpA1 GLU 95 HA -0.01 0.20 0.84 -0.75 4.29 4.57 1znpA1 GLU 95 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 1znpA1 GLU 95 HB3 -0.02 0.01 0.15 -0.04 1.99 2.09 1znpA1 GLU 95 HG2 -0.01 0.09 -0.18 -0.04 2.34 2.20 1znpA1 GLU 95 HG3 -0.02 -0.22 -0.40 -0.04 2.34 1.67 1znpA1 GLY 96 H -0.01 0.19 -0.14 -0.55 8.43 7.93 1znpA1 GLY 96 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 1znpA1 GLY 96 HA3 -0.00 0.12 0.60 -0.51 4.01 4.21 1znpA1 GLU 97 H -0.02 0.14 -0.16 -0.55 8.60 8.01 1znpA1 GLU 97 HA -0.02 0.35 0.89 -0.75 4.29 4.76 1znpA1 GLU 97 HB2 -0.06 0.16 -0.37 -0.04 2.09 1.78 1znpA1 GLU 97 HB3 -0.09 -0.00 -0.55 -0.04 1.99 1.31 1znpA1 GLU 97 HG2 -0.07 0.06 -0.37 -0.04 2.34 1.92 1znpA1 GLU 97 HG3 -0.04 0.08 -0.31 -0.04 2.34 2.02 1znpA1 ARG 98 H -0.03 0.49 0.29 -0.55 8.46 8.66 1znpA1 ARG 98 HA -0.02 0.14 0.76 -0.75 4.34 4.47 1znpA1 ARG 98 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.89 1znpA1 ARG 98 HB3 -0.05 0.04 0.13 -0.04 1.80 1.89 1znpA1 ARG 98 HG2 -0.02 0.01 -0.46 -0.04 1.67 1.16 1znpA1 ARG 98 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.51 1znpA1 ARG 98 HD2 -0.03 -0.05 0.10 -0.04 3.22 3.21 1znpA1 ARG 98 HD3 -0.02 0.09 0.26 -0.04 3.22 3.51 1znpA1 PRO 99 HA 0.08 -0.01 0.59 -0.51 4.44 4.58 1znpA1 PRO 99 HB2 0.18 0.03 0.13 -0.04 2.28 2.58 1znpA1 PRO 99 HB3 0.07 0.01 -0.09 -0.04 2.02 1.97 1znpA1 PRO 99 HG2 0.07 0.03 -0.00 -0.04 2.03 2.08 1znpA1 PRO 99 HG3 0.06 0.02 0.07 -0.04 2.03 2.15 1znpA1 PRO 99 HD2 0.01 0.09 0.26 -0.04 3.68 3.99 1znpA1 PRO 99 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 1znpA1 GLN 100 H -0.01 0.16 -0.38 -0.55 8.47 7.69 1znpA1 GLN 100 HA -0.07 0.46 0.95 -0.75 4.36 4.95 1znpA1 GLN 100 HB2 0.04 -0.01 -0.15 -0.04 2.15 1.99 1znpA1 GLN 100 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1znpA1 GLN 100 HG2 -0.10 -0.03 -0.17 -0.04 2.40 2.06 1znpA1 GLN 100 HG3 -0.21 0.09 0.01 -0.04 2.39 2.24 1znpA1 GLN 100 HE21 0.10 -0.03 -0.05 -0.04 6.97 6.96 1znpA1 GLN 100 HE22 0.20 0.04 -0.05 -0.04 7.69 7.83 1znpA1 VAL 101 H -0.06 0.50 0.23 -0.55 8.24 8.36 1znpA1 VAL 101 HA -0.16 0.11 0.72 -0.75 4.13 4.04 1znpA1 VAL 101 HB -0.18 0.08 -0.10 -0.04 2.12 1.88 1znpA1 VAL 101 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 1znpA1 VAL 101 HG23 -0.22 -0.01 -0.24 -0.04 0.95 0.44 1znpA1 ILE 102 H -0.14 0.17 0.09 -0.55 8.25 7.82 1znpA1 ILE 102 HA 0.02 0.18 0.92 -0.75 4.18 4.55 1znpA1 ILE 102 HB -0.05 -0.02 0.15 -0.04 1.89 1.93 1znpA1 ILE 102 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.38 1znpA1 ILE 102 HG13 -0.01 0.03 -0.13 -0.04 1.21 1.06 1znpA1 ILE 102 HG23 0.01 -0.00 -0.31 -0.04 0.93 0.59 1znpA1 ILE 102 HD13 -0.07 -0.05 -0.11 -0.04 0.88 0.61 1znpA1 VAL 103 H 0.11 0.65 0.36 -0.55 8.24 8.82 1znpA1 VAL 103 HA 0.06 0.09 0.66 -0.75 4.13 4.19 1znpA1 VAL 103 HB 0.17 -0.06 0.26 -0.04 2.12 2.45 1znpA1 VAL 103 HG13 0.09 0.05 -0.05 -0.04 0.97 1.02 1znpA1 VAL 103 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 1znpA1 PRO 104 HA 0.03 -0.03 0.45 -0.51 4.44 4.38 1znpA1 PRO 104 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 1znpA1 PRO 104 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1znpA1 PRO 104 HG2 0.05 0.03 0.00 -0.04 2.03 2.07 1znpA1 PRO 104 HG3 0.05 -0.01 0.06 -0.04 2.03 2.09 1znpA1 PRO 104 HD2 0.07 0.04 0.27 -0.04 3.68 4.03 1znpA1 PRO 104 HD3 0.04 0.27 0.25 -0.04 3.65 4.17 1znpA1 ALA 105 H 0.01 0.02 0.08 -0.55 8.40 7.97 1znpA1 ALA 105 HA -0.00 0.28 0.40 -0.75 4.34 4.27 1znpA1 ALA 105 HB3 -0.01 -0.03 -0.16 -0.04 1.41 1.17 1znpA1 ASN 106 H -0.06 0.61 0.27 -0.55 8.53 8.79 1znpA1 ASN 106 HA -0.19 -0.04 0.13 -0.75 4.76 3.90 1znpA1 ASN 106 HB2 -0.09 0.21 -0.02 -0.04 2.88 2.94 1znpA1 ASN 106 HB3 -0.08 0.08 0.08 -0.04 2.79 2.83 1znpA1 ASN 106 HD21 -0.12 -0.05 0.04 -0.04 7.03 6.85 1znpA1 ASN 106 HD22 -0.08 -0.02 0.04 -0.04 7.74 7.64 1znpA1 CYS 107 H -0.06 0.25 -0.41 -0.55 8.50 7.74 1znpA1 CYS 107 HA -0.04 0.19 0.84 -0.75 4.58 4.82 1znpA1 CYS 107 HB2 0.04 -0.06 -0.11 -0.04 2.97 2.80 1znpA1 CYS 107 HB3 0.04 0.19 -0.01 -0.04 2.97 3.15 1znpA1 TRP 108 H 0.19 0.45 0.25 -0.55 7.97 8.31 1znpA1 TRP 108 HA 0.08 0.15 0.40 -0.75 4.62 4.50 1znpA1 TRP 108 HB2 0.11 0.03 0.21 -0.04 3.23 3.54 1znpA1 TRP 108 HB3 0.27 -0.02 -0.02 -0.04 3.23 3.42 1znpA1 TRP 108 HD1 0.04 -0.03 -0.06 -0.04 7.22 7.14 1znpA1 TRP 108 HE1 -0.10 -0.02 -0.09 -0.04 10.20 9.95 1znpA1 TRP 108 HE3 0.11 0.01 -0.15 -0.04 7.59 7.52 1znpA1 TRP 108 HZ2 -0.37 -0.05 -0.10 -0.04 7.44 6.87 1znpA1 TRP 108 HZ3 -0.12 0.27 -0.15 -0.04 7.13 7.08 1znpA1 TRP 108 HH2 -0.35 -0.04 -0.32 -0.04 7.19 6.44 1znpA1 GLN 109 H 0.44 0.58 0.47 -0.55 8.47 9.41 1znpA1 GLN 109 HA 0.31 0.32 0.95 -0.75 4.36 5.18 1znpA1 GLN 109 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.06 1znpA1 GLN 109 HB3 0.08 0.02 -0.13 -0.04 2.02 1.95 1znpA1 GLN 109 HG2 -0.23 0.18 0.11 -0.04 2.40 2.42 1znpA1 GLN 109 HG3 -0.60 -0.02 -0.07 -0.04 2.39 1.67 1znpA1 GLN 109 HE21 0.25 -0.08 -0.06 -0.04 6.97 7.04 1znpA1 GLN 109 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 1znpA1 SER 110 H -0.25 0.51 0.39 -0.55 8.46 8.56 1znpA1 SER 110 HA -0.03 0.26 0.50 -0.75 4.49 4.47 1znpA1 SER 110 HB2 -0.66 0.17 0.10 -0.04 3.95 3.52 1znpA1 SER 110 HB3 -1.16 -0.03 -0.20 -0.04 3.93 2.50 1znpA1 ALA 111 H -0.03 0.56 0.35 -0.55 8.40 8.73 1znpA1 ALA 111 HA -0.21 0.32 0.87 -0.75 4.34 4.57 1znpA1 ALA 111 HB3 -0.19 -0.03 -0.08 -0.04 1.41 1.08 1znpA1 GLU 112 H -0.06 0.44 0.30 -0.55 8.60 8.73 1znpA1 GLU 112 HA 0.06 0.04 0.62 -0.75 4.29 4.26 1znpA1 GLU 112 HB2 0.02 0.06 0.05 -0.04 2.09 2.18 1znpA1 GLU 112 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 1znpA1 GLU 112 HG2 -0.00 -0.12 0.04 -0.04 2.34 2.21 1znpA1 GLU 112 HG3 0.03 0.04 -0.12 -0.04 2.34 2.24 1znpA1 SER 113 H 0.06 0.21 0.01 -0.55 8.46 8.19 1znpA1 SER 113 HA 0.06 0.16 0.54 -0.75 4.49 4.49 1znpA1 SER 113 HB2 0.09 0.01 -0.22 -0.04 3.95 3.79 1znpA1 SER 113 HB3 0.07 0.10 -0.36 -0.04 3.93 3.69 1znpA1 LEU 114 H 0.01 0.60 0.12 -0.55 8.37 8.56 1znpA1 LEU 114 HA 0.00 0.18 0.72 -0.75 4.35 4.50 1znpA1 LEU 114 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.59 1znpA1 LEU 114 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.65 1znpA1 LEU 114 HG -0.01 0.03 -0.25 -0.04 1.64 1.36 1znpA1 LEU 114 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1znpA1 LEU 114 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 1znpA1 GLY 115 H -0.00 0.05 -0.39 -0.55 8.43 7.54 1znpA1 GLY 115 HA2 -0.01 0.22 0.64 -0.51 4.01 4.35 1znpA1 GLY 115 HA3 -0.05 -0.06 0.37 -0.51 4.01 3.76 1znpA1 ASP 116 H -0.06 0.14 0.20 -0.55 8.40 8.13 1znpA1 ASP 116 HA 0.06 0.09 0.60 -0.75 4.63 4.63 1znpA1 ASP 116 HB2 0.03 -0.00 0.19 -0.04 2.71 2.89 1znpA1 ASP 116 HB3 0.17 -0.01 0.12 -0.04 2.70 2.93 1znpA1 PHE 117 H -0.24 0.12 0.12 -0.55 8.34 7.79 1znpA1 PHE 117 HA 0.04 0.31 0.59 -0.75 4.62 4.80 1znpA1 PHE 117 HB2 0.01 0.11 0.14 -0.04 3.15 3.37 1znpA1 PHE 117 HB3 0.01 0.02 -0.11 -0.04 3.06 2.94 1znpA1 PHE 117 HD2 0.00 -0.01 -0.32 -0.04 7.28 6.91 1znpA1 PHE 117 HE2 -0.01 0.02 -0.15 -0.04 7.38 7.21 1znpA1 PHE 117 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 1znpA1 THR 118 H 0.26 0.54 0.29 -0.55 8.28 8.83 1znpA1 THR 118 HA 0.09 0.27 0.95 -0.75 4.39 4.94 1znpA1 THR 118 HB 0.16 -0.13 0.03 -0.04 4.32 4.34 1znpA1 THR 118 HG23 0.21 0.02 -0.18 -0.04 1.22 1.22 1znpA1 LEU 119 H 0.16 0.54 0.26 -0.55 8.37 8.78 1znpA1 LEU 119 HA 0.11 0.20 0.91 -0.75 4.35 4.82 1znpA1 LEU 119 HB2 0.15 -0.06 0.04 -0.04 1.64 1.72 1znpA1 LEU 119 HB3 0.10 -0.12 0.16 -0.04 1.64 1.74 1znpA1 LEU 119 HG -0.06 -0.03 -0.05 -0.04 1.64 1.46 1znpA1 LEU 119 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1znpA1 LEU 119 HD23 0.12 0.05 -0.01 -0.04 0.89 1.00 1znpA1 VAL 120 H 0.13 0.88 0.46 -0.55 8.24 9.17 1znpA1 VAL 120 HA -0.26 0.15 1.13 -0.75 4.13 4.40 1znpA1 VAL 120 HB 0.04 0.07 0.16 -0.04 2.12 2.34 1znpA1 VAL 120 HG13 0.25 -0.04 -0.31 -0.04 0.97 0.83 1znpA1 VAL 120 HG23 0.11 0.02 -0.21 -0.04 0.95 0.83 1znpA1 GLY 121 H -0.39 0.63 0.45 -0.55 8.43 8.57 1znpA1 GLY 121 HA2 0.14 0.38 1.12 -0.51 4.01 5.14 1znpA1 GLY 121 HA3 0.02 -0.02 0.40 -0.51 4.01 3.90 1znpA1 CYS 122 H -0.06 0.39 0.30 -0.55 8.50 8.58 1znpA1 CYS 122 HA -0.12 0.40 0.98 -0.75 4.58 5.09 1znpA1 CYS 122 HB2 -0.35 -0.05 -0.04 -0.04 2.97 2.49 1znpA1 CYS 122 HB3 -0.39 -0.01 -0.14 -0.04 2.97 2.39 1znpA1 THR 123 H 0.11 0.57 0.30 -0.55 8.28 8.71 1znpA1 THR 123 HA 0.04 0.36 1.21 -0.75 4.39 5.24 1znpA1 THR 123 HB 0.09 0.04 0.03 -0.04 4.32 4.44 1znpA1 THR 123 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1znpA1 VAL 124 H 0.05 0.48 0.22 -0.55 8.24 8.44 1znpA1 VAL 124 HA 0.08 0.37 0.92 -0.75 4.13 4.74 1znpA1 VAL 124 HB 0.12 -0.15 0.15 -0.04 2.12 2.20 1znpA1 VAL 124 HG13 0.14 -0.00 -0.33 -0.04 0.97 0.73 1znpA1 VAL 124 HG23 0.07 0.01 -0.21 -0.04 0.95 0.79 1znpA1 SER 125 H 0.07 0.42 0.22 -0.55 8.46 8.62 1znpA1 SER 125 HA 0.07 0.04 0.57 -0.75 4.49 4.42 1znpA1 SER 125 HB2 0.06 -0.04 0.14 -0.04 3.95 4.07 1znpA1 SER 125 HB3 0.05 -0.05 0.29 -0.04 3.93 4.17 1znpA1 PRO 126 HA 0.04 0.09 0.35 -0.51 4.44 4.41 1znpA1 PRO 126 HB2 0.00 0.08 -0.00 -0.04 2.28 2.32 1znpA1 PRO 126 HB3 0.01 -0.00 0.19 -0.04 2.02 2.18 1znpA1 PRO 126 HG2 0.02 -0.11 0.41 -0.04 2.03 2.30 1znpA1 PRO 126 HG3 0.02 0.02 0.20 -0.04 2.03 2.23 1znpA1 PRO 126 HD2 0.04 0.00 0.24 -0.04 3.68 3.92 1znpA1 PRO 126 HD3 0.04 0.08 0.29 -0.04 3.65 4.01 1znpA1 GLY 127 H 0.05 -0.18 -1.47 -0.55 8.43 6.29 1znpA1 GLY 127 HA2 0.03 -0.10 0.16 -0.51 4.01 3.59 1znpA1 GLY 127 HA3 -0.01 0.31 0.41 -0.51 4.01 4.21 1znpA1 PHE 128 H 0.14 0.07 0.05 -0.55 8.34 8.04 1znpA1 PHE 128 HA -0.06 0.01 0.22 -0.75 4.62 4.03 1znpA1 PHE 128 HB2 -0.08 -0.04 0.02 -0.04 3.15 3.00 1znpA1 PHE 128 HB3 -0.12 0.03 0.02 -0.04 3.06 2.95 1znpA1 PHE 128 HD2 -0.20 0.00 -0.25 -0.04 7.28 6.79 1znpA1 PHE 128 HE2 -1.06 0.00 -0.16 -0.04 7.38 6.12 1znpA1 PHE 128 HZ -0.89 0.02 -0.15 -0.04 7.32 6.25 1znpA1 ALA 129 H -1.19 0.21 0.07 -0.55 8.40 6.93 1znpA1 ALA 129 HA -0.24 0.13 0.66 -0.75 4.34 4.13 1znpA1 ALA 129 HB3 -0.17 0.04 -0.04 -0.04 1.41 1.20 1znpA1 PHE 130 H 0.00 0.25 0.10 -0.55 8.34 8.14 1znpA1 PHE 130 HA -0.09 0.10 0.39 -0.75 4.62 4.26 1znpA1 PHE 130 HB2 -0.03 0.00 0.11 -0.04 3.15 3.19 1znpA1 PHE 130 HB3 -0.01 0.07 0.08 -0.04 3.06 3.16 1znpA1 PHE 130 HD2 -0.14 0.01 0.04 -0.04 7.28 7.15 1znpA1 PHE 130 HE2 -0.42 0.02 -0.02 -0.04 7.38 6.92 1znpA1 PHE 130 HZ -0.54 0.02 -0.02 -0.04 7.32 6.74 1znpA1 SER 131 H -0.03 0.04 -0.47 -0.55 8.46 7.45 1znpA1 SER 131 HA 0.04 0.13 0.50 -0.75 4.49 4.41 1znpA1 SER 131 HB2 -0.02 0.03 0.06 -0.04 3.95 3.97 1znpA1 SER 131 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 1znpA1 SER 132 H -0.16 0.58 -0.50 -0.55 8.46 7.84 1znpA1 SER 132 HA -0.07 0.17 0.76 -0.75 4.49 4.60 1znpA1 SER 132 HB2 -0.26 0.08 0.10 -0.04 3.95 3.84 1znpA1 SER 132 HB3 -0.12 -0.25 0.18 -0.04 3.93 3.70 1znpA1 PHE 133 H 0.11 0.46 -0.16 -0.55 8.34 8.19 1znpA1 PHE 133 HA 0.02 0.23 0.99 -0.75 4.62 5.10 1znpA1 PHE 133 HB2 -0.10 -0.11 -0.03 -0.04 3.15 2.87 1znpA1 PHE 133 HB3 0.18 0.14 0.22 -0.04 3.06 3.55 1znpA1 PHE 133 HD2 0.35 -0.01 -0.12 -0.04 7.28 7.45 1znpA1 PHE 133 HE2 0.13 0.02 -0.13 -0.04 7.38 7.35 1znpA1 PHE 133 HZ 0.06 0.02 -0.14 -0.04 7.32 7.22 1znpA1 VAL 134 H -0.50 0.51 0.22 -0.55 8.24 7.92 1znpA1 VAL 134 HA -0.06 0.22 0.65 -0.75 4.13 4.18 1znpA1 VAL 134 HB -0.29 -0.01 -0.00 -0.04 2.12 1.78 1znpA1 VAL 134 HG13 -0.01 0.02 0.00 -0.04 0.97 0.94 1znpA1 VAL 134 HG23 -0.09 -0.01 -0.33 -0.04 0.95 0.48 1znpA1 ALA 136 HA -0.33 -0.13 0.15 -0.75 4.34 3.27 1znpA1 ALA 136 HB3 -0.82 -0.03 -0.06 -0.04 1.41 0.46 1znpA1 GLU 137 H -0.24 0.01 0.08 -0.55 8.60 7.90 1znpA1 GLU 137 HA 0.04 0.08 0.49 -0.75 4.29 4.15 1znpA1 GLU 137 HB2 0.08 -0.02 0.05 -0.04 2.09 2.16 1znpA1 GLU 137 HB3 0.05 0.02 0.11 -0.04 1.99 2.12 1znpA1 GLU 137 HG2 -0.16 -0.04 0.12 -0.04 2.34 2.22 1znpA1 GLU 137 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.32 1znpA1 PRO 138 HA 0.25 0.07 0.45 -0.51 4.44 4.70 1znpA1 PRO 138 HB2 0.13 -0.01 0.03 -0.04 2.28 2.40 1znpA1 PRO 138 HB3 0.14 0.06 0.16 -0.04 2.02 2.33 1znpA1 PRO 138 HG2 0.09 -0.01 0.10 -0.04 2.03 2.16 1znpA1 PRO 138 HG3 0.07 0.02 0.10 -0.04 2.03 2.18 1znpA1 PRO 138 HD2 0.07 0.01 0.26 -0.04 3.68 3.97 1znpA1 PRO 138 HD3 0.09 0.19 0.25 -0.04 3.65 4.14 1znpA1 GLY 139 H 0.22 0.15 0.14 -0.55 8.43 8.41 1znpA1 GLY 139 HA2 0.11 -0.04 0.37 -0.51 4.01 3.94 1znpA1 GLY 139 HA3 0.10 0.09 0.63 -0.51 4.01 4.32 1znpA1 TRP 140 H 0.28 0.45 -0.67 -0.55 7.97 7.48 1znpA1 TRP 140 HA -0.11 -0.02 0.32 -0.75 4.62 4.06 1znpA1 TRP 140 HB2 -0.11 -0.04 0.05 -0.04 3.23 3.09 1znpA1 TRP 140 HB3 -0.15 0.09 -0.04 -0.04 3.23 3.09 1znpA1 TRP 140 HD1 -0.17 -0.04 0.01 -0.04 7.22 6.98 1znpA1 TRP 140 HE1 -0.26 0.00 -0.02 -0.04 10.20 9.88 1znpA1 TRP 140 HE3 -0.78 0.02 -0.44 -0.04 7.59 6.35 1znpA1 TRP 140 HZ2 -0.57 0.00 -0.02 -0.04 7.44 6.81 1znpA1 TRP 140 HZ3 -1.86 -0.03 -0.15 -0.04 7.13 5.05 1znpA1 TRP 140 HH2 -1.41 -0.07 -0.06 -0.04 7.19 5.61 1znpA1 SER 141 H -1.56 0.30 0.16 -0.55 8.46 6.82 1znpA1 SER 141 HA -1.16 0.09 0.52 -0.75 4.49 3.18 1znpA1 SER 141 HB2 -0.43 -0.05 -0.05 -0.04 3.95 3.38 1znpA1 SER 141 HB3 -0.46 0.04 -0.02 -0.04 3.93 3.44 1znpA1 PRO 142 HA -1.15 0.08 0.46 -0.51 4.44 3.33 1znpA1 PRO 142 HB2 -0.37 0.06 -0.38 -0.04 2.28 1.54 1znpA1 PRO 142 HB3 -0.51 -0.12 -0.17 -0.04 2.02 1.18 1znpA1 PRO 142 HG2 -0.45 0.02 -0.04 -0.04 2.03 1.52 1znpA1 PRO 142 HG3 -0.62 0.00 -0.12 -0.04 2.03 1.24 1znpA1 PRO 142 HD2 -1.10 0.09 0.14 -0.04 3.68 2.77 1znpA1 PRO 142 HD3 -2.18 0.11 0.02 -0.04 3.65 1.56 1znpA1 GLY 143 H -0.32 0.37 0.29 -0.55 8.43 8.22 1znpA1 GLY 143 HA2 -0.17 -0.06 0.24 -0.51 4.01 3.51 1znpA1 GLY 143 HA3 -0.27 0.21 0.76 -0.51 4.01 4.20