============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 1 0.900 71.292 -35.024 -55.259 -99.200 -91.000 PHE 5 1.000 70.216 -34.436 -48.272 -99.200 -91.000 PHE 13 1.000 85.547 -38.771 -22.583 -99.200 -91.000 TYR 14 0.840 85.478 -34.537 -29.771 -99.200 -91.000 PHE 17 1.000 81.466 -37.659 -19.318 -99.200 -91.000 PHE 42 1.000 79.255 -26.972 -24.628 -99.200 -91.000 TYR 52 0.840 103.075 -26.840 -15.802 -99.200 -91.000 TRP 60 1.040 95.140 -25.244 -12.082 -99.200 -91.000 TRP6 60 1.020 94.778 -23.003 -11.442 -99.200 -91.000 PHE 69 1.000 92.419 -18.711 -7.453 -99.200 -91.000 TRP 72 1.040 85.856 -20.908 -17.435 -99.200 -91.000 TRP6 72 1.020 85.671 -20.632 -19.786 -99.200 -91.000 TYR 84 0.840 85.970 -46.219 -45.745 -99.200 -91.000 TYR 94 0.840 83.676 -41.629 -38.413 -99.200 -91.000 PHE 95 1.000 88.950 -39.925 -45.238 -99.200 -91.000 TYR 99 0.840 88.944 -23.961 -37.114 -99.200 -91.000 PHE 101 1.000 85.646 -22.188 -33.705 -99.200 -91.000 PHE 102 1.000 91.184 -25.265 -24.449 -99.200 -91.000 TYR 106 0.840 92.877 -18.728 -12.869 -99.200 -91.000 TYR 135 0.840 69.063 -53.076 -34.823 -99.200 -91.000 TYR 151 0.840 97.690 -35.115 -33.487 -99.200 -91.000 TYR 152 0.840 90.631 -31.461 -32.793 -99.200 -91.000 PHE 153 1.000 97.427 -31.574 -37.860 -99.200 -91.000 PHE 157 1.000 97.938 -23.333 -26.171 -99.200 -91.000 TYR 180 0.840 102.876 -23.657 -28.567 -99.200 -91.000 PHE 186 1.000 98.795 -24.431 -15.906 -99.200 -91.000 TRP 192 1.040 97.208 -38.434 -30.018 -99.200 -91.000 TRP6 192 1.020 96.785 -39.551 -32.082 -99.200 -91.000 TYR 202 0.840 62.313 -37.848 -38.176 -99.200 -91.000 PHE 204 1.000 66.458 -33.255 -43.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dzmB1 HIS 0 HA 0.01 0.01 0.24 -0.75 4.63 4.14 3dzmB1 HIS 0 HB2 0.03 -0.02 0.11 -0.04 3.26 3.34 3dzmB1 HIS 0 HB3 0.05 -0.17 0.17 -0.04 3.20 3.21 3dzmB1 HIS 0 HD2 0.01 -0.00 0.09 -0.04 6.97 7.02 3dzmB1 HIS 0 HE1 0.12 -0.03 -0.01 -0.04 7.75 7.79 3dzmB1 ALA 1 H 0.11 0.08 0.12 -0.55 8.40 8.15 3dzmB1 ALA 1 HA 0.01 -0.05 0.31 -0.75 4.34 3.85 3dzmB1 ALA 1 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 3dzmB1 ALA 2 H -0.19 -0.07 -0.21 -0.55 8.40 7.38 3dzmB1 ALA 2 HA -0.27 0.36 0.57 -0.75 4.34 4.24 3dzmB1 ALA 2 HB3 -0.52 -0.00 0.01 -0.04 1.41 0.86 3dzmB1 LYS 3 H -0.32 0.41 0.23 -0.55 8.42 8.18 3dzmB1 LYS 3 HA -0.17 0.11 0.72 -0.75 4.32 4.23 3dzmB1 LYS 3 HB2 -0.20 -0.12 0.05 -0.04 1.87 1.56 3dzmB1 LYS 3 HB3 -0.15 -0.02 0.01 -0.04 1.79 1.59 3dzmB1 LYS 3 HG2 -0.12 0.12 -0.06 -0.04 1.46 1.35 3dzmB1 LYS 3 HG3 -0.15 0.07 0.03 -0.04 1.46 1.37 3dzmB1 LYS 3 HD2 -0.10 -0.06 -0.04 -0.04 1.69 1.45 3dzmB1 LYS 3 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 3dzmB1 LYS 3 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3dzmB1 LYS 3 HE3 -0.07 -0.06 -0.01 -0.04 2.99 2.81 3dzmB1 PHE 4 H -0.11 0.25 0.24 -0.55 8.34 8.17 3dzmB1 PHE 4 HA -0.16 0.36 1.19 -0.75 4.62 5.25 3dzmB1 PHE 4 HB2 -0.87 0.09 0.16 -0.04 3.15 2.49 3dzmB1 PHE 4 HB3 -0.45 -0.03 0.06 -0.04 3.06 2.59 3dzmB1 PHE 4 HD2 -0.12 0.04 -0.06 -0.04 7.28 7.09 3dzmB1 PHE 4 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 3dzmB1 PHE 4 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 3dzmB1 SER 5 H 0.05 0.61 0.36 -0.55 8.46 8.94 3dzmB1 SER 5 HA 0.19 0.24 0.98 -0.75 4.49 5.15 3dzmB1 SER 5 HB2 0.08 -0.09 -0.14 -0.04 3.95 3.75 3dzmB1 SER 5 HB3 0.10 0.05 -0.23 -0.04 3.93 3.81 3dzmB1 VAL 6 H 0.46 0.44 0.32 -0.55 8.24 8.91 3dzmB1 VAL 6 HA 0.19 0.25 1.08 -0.75 4.13 4.90 3dzmB1 VAL 6 HB 0.16 -0.03 0.21 -0.04 2.12 2.42 3dzmB1 VAL 6 HG13 0.02 0.01 -0.03 -0.04 0.97 0.92 3dzmB1 VAL 6 HG23 -0.09 -0.00 0.05 -0.04 0.95 0.87 3dzmB1 GLU 7 H 0.09 0.82 0.38 -0.55 8.60 9.34 3dzmB1 GLU 7 HA 0.08 0.28 1.09 -0.75 4.29 4.98 3dzmB1 GLU 7 HB2 0.06 -0.04 -0.18 -0.04 2.09 1.90 3dzmB1 GLU 7 HB3 0.05 -0.02 -0.10 -0.04 1.99 1.88 3dzmB1 GLU 7 HG2 0.04 -0.02 -0.51 -0.04 2.34 1.81 3dzmB1 GLU 7 HG3 0.05 0.03 -0.30 -0.04 2.34 2.07 3dzmB1 ALA 8 H 0.05 0.58 0.33 -0.55 8.40 8.82 3dzmB1 ALA 8 HA 0.03 0.29 1.04 -0.75 4.34 4.94 3dzmB1 ALA 8 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 3dzmB1 GLY 9 H 0.04 0.63 0.34 -0.55 8.43 8.89 3dzmB1 GLY 9 HA2 0.05 0.22 0.93 -0.51 4.01 4.70 3dzmB1 GLY 9 HA3 0.05 -0.02 0.19 -0.51 4.01 3.72 3dzmB1 ALA 10 H 0.08 0.72 0.46 -0.55 8.40 9.11 3dzmB1 ALA 10 HA 0.10 0.24 1.12 -0.75 4.34 5.05 3dzmB1 ALA 10 HB3 0.09 -0.01 0.12 -0.04 1.41 1.57 3dzmB1 GLY 11 H 0.17 0.69 0.40 -0.55 8.43 9.16 3dzmB1 GLY 11 HA2 0.25 -0.04 0.38 -0.51 4.01 4.09 3dzmB1 GLY 11 HA3 0.19 0.28 1.05 -0.51 4.01 5.02 3dzmB1 PHE 12 H 0.29 0.58 0.41 -0.55 8.34 9.06 3dzmB1 PHE 12 HA -0.16 0.30 0.95 -0.75 4.62 4.96 3dzmB1 PHE 12 HB2 -0.05 -0.02 0.13 -0.04 3.15 3.17 3dzmB1 PHE 12 HB3 -0.01 -0.05 0.19 -0.04 3.06 3.15 3dzmB1 PHE 12 HD2 -0.70 0.09 -0.10 -0.04 7.28 6.52 3dzmB1 PHE 12 HE2 -0.28 0.04 0.03 -0.04 7.38 7.13 3dzmB1 PHE 12 HZ -0.12 0.08 0.02 -0.04 7.32 7.25 3dzmB1 TYR 13 H -0.61 0.74 0.13 -0.55 8.29 8.00 3dzmB1 TYR 13 HA -0.13 0.21 0.49 -0.75 4.56 4.37 3dzmB1 TYR 13 HB2 -0.05 -0.00 -0.26 -0.04 3.06 2.71 3dzmB1 TYR 13 HB3 -0.14 0.03 -0.07 -0.04 2.98 2.75 3dzmB1 TYR 13 HD2 -0.02 0.02 -0.15 -0.04 7.15 6.96 3dzmB1 TYR 13 HE2 0.06 -0.02 -0.27 -0.04 6.85 6.57 3dzmB1 GLY 14 H -0.97 0.19 0.10 -0.55 8.43 7.20 3dzmB1 GLY 14 HA2 -0.47 -0.06 0.37 -0.51 4.01 3.34 3dzmB1 GLY 14 HA3 -0.37 0.06 0.50 -0.51 4.01 3.69 3dzmB1 GLY 15 H -1.87 -0.01 0.01 -0.55 8.43 6.01 3dzmB1 GLY 15 HA2 -0.23 -0.09 0.39 -0.51 4.01 3.57 3dzmB1 GLY 15 HA3 -0.26 0.69 0.25 -0.51 4.01 4.18 3dzmB1 PHE 16 H 0.16 0.12 0.18 -0.55 8.34 8.24 3dzmB1 PHE 16 HA 0.07 0.34 1.20 -0.75 4.62 5.48 3dzmB1 PHE 16 HB2 0.11 -0.04 0.17 -0.04 3.15 3.34 3dzmB1 PHE 16 HB3 0.12 0.06 0.12 -0.04 3.06 3.32 3dzmB1 PHE 16 HD2 0.17 0.03 -0.02 -0.04 7.28 7.42 3dzmB1 PHE 16 HE2 0.19 0.01 -0.04 -0.04 7.38 7.50 3dzmB1 PHE 16 HZ 0.12 0.00 -0.03 -0.04 7.32 7.38 3dzmB1 GLY 17 H 0.23 0.59 0.38 -0.55 8.43 9.09 3dzmB1 GLY 17 HA2 0.23 -0.03 0.38 -0.51 4.01 4.07 3dzmB1 GLY 17 HA3 0.21 0.31 0.88 -0.51 4.01 4.89 3dzmB1 GLY 18 H 0.16 0.71 0.46 -0.55 8.43 9.21 3dzmB1 GLY 18 HA2 0.09 0.03 0.69 -0.51 4.01 4.31 3dzmB1 GLY 18 HA3 0.09 0.06 0.53 -0.51 4.01 4.18 3dzmB1 GLN 19 H 0.05 0.72 0.42 -0.55 8.47 9.11 3dzmB1 GLN 19 HA 0.02 0.26 1.05 -0.75 4.36 4.94 3dzmB1 GLN 19 HB2 -0.05 0.02 -0.22 -0.04 2.15 1.86 3dzmB1 GLN 19 HB3 -0.00 -0.06 -0.15 -0.04 2.02 1.77 3dzmB1 GLN 19 HG2 -0.00 -0.09 -0.45 -0.04 2.40 1.82 3dzmB1 GLN 19 HG3 -0.00 0.14 -0.29 -0.04 2.39 2.20 3dzmB1 GLN 19 HE21 -0.07 -0.01 -0.33 -0.04 6.97 6.52 3dzmB1 GLN 19 HE22 -0.03 -0.03 -0.35 -0.04 7.69 7.24 3dzmB1 LEU 20 H 0.02 0.73 0.42 -0.55 8.37 9.00 3dzmB1 LEU 20 HA 0.02 0.25 1.02 -0.75 4.35 4.90 3dzmB1 LEU 20 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 3dzmB1 LEU 20 HB3 0.01 -0.05 0.21 -0.04 1.64 1.78 3dzmB1 LEU 20 HG 0.01 0.01 0.02 -0.04 1.64 1.63 3dzmB1 LEU 20 HD13 0.01 0.06 0.17 -0.04 0.93 1.13 3dzmB1 LEU 20 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3dzmB1 ALA 21 H 0.03 0.66 0.39 -0.55 8.40 8.94 3dzmB1 ALA 21 HA 0.03 0.22 1.14 -0.75 4.34 4.98 3dzmB1 ALA 21 HB3 0.01 -0.02 -0.24 -0.04 1.41 1.12 3dzmB1 VAL 22 H 0.06 0.54 0.41 -0.55 8.24 8.71 3dzmB1 VAL 22 HA 0.17 0.34 1.14 -0.75 4.13 5.03 3dzmB1 VAL 22 HB 0.13 -0.04 0.21 -0.04 2.12 2.37 3dzmB1 VAL 22 HG13 0.32 0.01 -0.06 -0.04 0.97 1.20 3dzmB1 VAL 22 HG23 0.13 -0.01 -0.01 -0.04 0.95 1.01 3dzmB1 VAL 23 H 0.13 0.71 0.37 -0.55 8.24 8.91 3dzmB1 VAL 23 HA 0.01 0.29 1.17 -0.75 4.13 4.85 3dzmB1 VAL 23 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 3dzmB1 VAL 23 HG13 -0.05 -0.00 -0.27 -0.04 0.97 0.60 3dzmB1 VAL 23 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.63 3dzmB1 ALA 24 H -0.06 0.64 0.35 -0.55 8.40 8.78 3dzmB1 ALA 24 HA -0.47 0.38 1.10 -0.75 4.34 4.59 3dzmB1 ALA 24 HB3 -0.19 -0.02 0.05 -0.04 1.41 1.20 3dzmB1 GLU 25 H -0.37 0.67 0.31 -0.55 8.60 8.66 3dzmB1 GLU 25 HA -0.14 0.18 1.07 -0.75 4.29 4.65 3dzmB1 GLU 25 HB2 -0.16 0.00 0.02 -0.04 2.09 1.91 3dzmB1 GLU 25 HB3 -0.11 0.02 0.06 -0.04 1.99 1.92 3dzmB1 GLU 25 HG2 -0.07 0.03 -0.09 -0.04 2.34 2.16 3dzmB1 GLU 25 HG3 -0.10 -0.06 -0.38 -0.04 2.34 1.76 3dzmB1 ASP 26 H -0.10 0.22 0.25 -0.55 8.40 8.22 3dzmB1 ASP 26 HA -0.08 0.12 0.43 -0.75 4.63 4.34 3dzmB1 ASP 26 HB2 -0.14 -0.02 -0.11 -0.04 2.71 2.40 3dzmB1 ASP 26 HB3 -0.10 0.11 0.14 -0.04 2.70 2.81 3dzmB1 LEU 27 H -0.10 0.11 0.04 -0.55 8.37 7.87 3dzmB1 LEU 27 HA -0.26 0.09 0.30 -0.75 4.35 3.73 3dzmB1 LEU 27 HB2 -0.05 -0.08 0.08 -0.04 1.64 1.54 3dzmB1 LEU 27 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 3dzmB1 LEU 27 HG -0.12 0.05 -0.25 -0.04 1.64 1.28 3dzmB1 LEU 27 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.70 3dzmB1 LEU 27 HD23 -0.13 0.01 -0.14 -0.04 0.89 0.59 3dzmB1 ALA 28 H -0.04 0.00 0.06 -0.55 8.40 7.87 3dzmB1 ALA 28 HA 0.00 0.25 0.77 -0.75 4.34 4.62 3dzmB1 ALA 28 HB3 0.01 -0.03 0.09 -0.04 1.41 1.43 3dzmB1 PRO 29 HA -0.02 0.18 0.40 -0.51 4.44 4.49 3dzmB1 PRO 29 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 3dzmB1 PRO 29 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 3dzmB1 PRO 29 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 3dzmB1 PRO 29 HG3 0.01 0.13 0.09 -0.04 2.03 2.23 3dzmB1 PRO 29 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 3dzmB1 PRO 29 HD3 0.02 0.21 0.24 -0.04 3.65 4.08 3dzmB1 GLY 30 H -0.00 0.04 -0.05 -0.55 8.43 7.87 3dzmB1 GLY 30 HA2 -0.01 0.26 0.84 -0.51 4.01 4.60 3dzmB1 GLY 30 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.76 3dzmB1 LEU 31 H -0.01 0.05 -0.32 -0.55 8.37 7.55 3dzmB1 LEU 31 HA 0.01 0.19 0.41 -0.75 4.35 4.20 3dzmB1 LEU 31 HB2 0.00 -0.04 0.03 -0.04 1.64 1.59 3dzmB1 LEU 31 HB3 -0.01 -0.15 0.13 -0.04 1.64 1.58 3dzmB1 LEU 31 HG 0.01 -0.04 -0.25 -0.04 1.64 1.32 3dzmB1 LEU 31 HD13 0.01 0.04 -0.03 -0.04 0.93 0.92 3dzmB1 LEU 31 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3dzmB1 PRO 32 HA 0.01 0.11 0.58 -0.51 4.44 4.63 3dzmB1 PRO 32 HB2 0.07 0.03 0.31 -0.04 2.28 2.65 3dzmB1 PRO 32 HB3 0.03 0.10 0.11 -0.04 2.02 2.23 3dzmB1 PRO 32 HG2 0.03 0.00 0.13 -0.04 2.03 2.16 3dzmB1 PRO 32 HG3 0.02 0.12 0.14 -0.04 2.03 2.26 3dzmB1 PRO 32 HD2 0.02 0.05 0.08 -0.04 3.68 3.79 3dzmB1 PRO 32 HD3 0.01 0.16 0.30 -0.04 3.65 4.08 3dzmB1 LEU 33 H -0.00 0.41 0.05 -0.55 8.37 8.27 3dzmB1 LEU 33 HA 0.06 0.30 0.97 -0.75 4.35 4.93 3dzmB1 LEU 33 HB2 0.02 -0.11 -0.15 -0.04 1.64 1.36 3dzmB1 LEU 33 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.49 3dzmB1 LEU 33 HG 0.02 -0.06 -0.04 -0.04 1.64 1.52 3dzmB1 LEU 33 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 3dzmB1 LEU 33 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 3dzmB1 GLY 34 H 0.01 0.53 0.44 -0.55 8.43 8.86 3dzmB1 GLY 34 HA2 -0.07 0.26 0.71 -0.51 4.01 4.41 3dzmB1 GLY 34 HA3 -0.05 -0.03 0.45 -0.51 4.01 3.87 3dzmB1 VAL 35 H -0.06 0.48 0.39 -0.55 8.24 8.49 3dzmB1 VAL 35 HA -0.05 0.35 1.09 -0.75 4.13 4.77 3dzmB1 VAL 35 HB -0.03 0.07 0.15 -0.04 2.12 2.27 3dzmB1 VAL 35 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 3dzmB1 VAL 35 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 3dzmB1 ARG 36 H -0.08 0.55 0.32 -0.55 8.46 8.70 3dzmB1 ARG 36 HA -0.02 0.39 1.13 -0.75 4.34 5.08 3dzmB1 ARG 36 HB2 -0.10 -0.02 -0.10 -0.04 1.90 1.64 3dzmB1 ARG 36 HB3 -0.15 -0.07 -0.01 -0.04 1.80 1.53 3dzmB1 ARG 36 HG2 -0.04 0.01 -0.38 -0.04 1.67 1.21 3dzmB1 ARG 36 HG3 -0.02 0.07 -0.23 -0.04 1.67 1.45 3dzmB1 ARG 36 HD2 -0.06 -0.02 -0.33 -0.04 3.22 2.77 3dzmB1 ARG 36 HD3 -0.06 -0.01 -0.28 -0.04 3.22 2.83 3dzmB1 LEU 37 H 0.02 0.67 0.33 -0.55 8.37 8.85 3dzmB1 LEU 37 HA 0.00 0.33 1.13 -0.75 4.35 5.06 3dzmB1 LEU 37 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 3dzmB1 LEU 37 HB3 0.05 -0.03 0.19 -0.04 1.64 1.80 3dzmB1 LEU 37 HG 0.03 0.01 -0.19 -0.04 1.64 1.46 3dzmB1 LEU 37 HD13 0.03 0.03 0.01 -0.04 0.93 0.96 3dzmB1 LEU 37 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3dzmB1 GLY 38 H 0.01 0.61 0.35 -0.55 8.43 8.84 3dzmB1 GLY 38 HA2 0.01 0.25 1.19 -0.51 4.01 4.96 3dzmB1 GLY 38 HA3 -0.01 -0.04 0.15 -0.51 4.01 3.61 3dzmB1 VAL 39 H 0.02 0.70 0.46 -0.55 8.24 8.87 3dzmB1 VAL 39 HA 0.05 0.43 1.22 -0.75 4.13 5.07 3dzmB1 VAL 39 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 3dzmB1 VAL 39 HG13 0.03 0.01 0.10 -0.04 0.97 1.06 3dzmB1 VAL 39 HG23 0.07 0.00 -0.01 -0.04 0.95 0.97 3dzmB1 GLY 40 H 0.04 0.52 0.37 -0.55 8.43 8.82 3dzmB1 GLY 40 HA2 0.03 0.23 1.22 -0.51 4.01 4.98 3dzmB1 GLY 40 HA3 -0.06 0.00 0.30 -0.51 4.01 3.74 3dzmB1 PHE 41 H 0.16 0.63 0.39 -0.55 8.34 8.97 3dzmB1 PHE 41 HA 0.04 0.29 1.07 -0.75 4.62 5.26 3dzmB1 PHE 41 HB2 0.02 -0.02 0.02 -0.04 3.15 3.14 3dzmB1 PHE 41 HB3 0.03 -0.06 0.15 -0.04 3.06 3.14 3dzmB1 PHE 41 HD2 0.04 -0.04 -0.15 -0.04 7.28 7.09 3dzmB1 PHE 41 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.30 3dzmB1 PHE 41 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 3dzmB1 ALA 42 H -0.59 0.54 0.28 -0.55 8.40 8.09 3dzmB1 ALA 42 HA 0.03 0.14 0.57 -0.75 4.34 4.33 3dzmB1 ALA 42 HB3 -0.03 -0.01 -0.27 -0.04 1.41 1.07 3dzmB1 THR 43 H 0.08 0.48 0.29 -0.55 8.28 8.58 3dzmB1 THR 43 HA -0.02 0.16 0.77 -0.75 4.39 4.54 3dzmB1 THR 43 HB 0.14 0.01 0.24 -0.04 4.32 4.66 3dzmB1 THR 43 HG23 0.24 0.02 0.17 -0.04 1.22 1.61 3dzmB1 SER 44 H 0.04 0.43 0.26 -0.55 8.46 8.64 3dzmB1 SER 44 HA -0.02 0.06 0.71 -0.75 4.49 4.49 3dzmB1 SER 44 HB2 -0.06 0.25 -0.12 -0.04 3.95 3.98 3dzmB1 SER 44 HB3 -0.05 -0.17 -0.56 -0.04 3.93 3.11 3dzmB1 ASP 45 H 0.02 0.17 0.12 -0.55 8.40 8.16 3dzmB1 ASP 45 HA 0.05 0.01 0.54 -0.75 4.63 4.48 3dzmB1 ASP 45 HB2 0.04 0.00 0.11 -0.04 2.71 2.82 3dzmB1 ASP 45 HB3 0.02 0.10 -0.16 -0.04 2.70 2.62 3dzmB1 ALA 46 H -0.01 0.01 0.11 -0.55 8.40 7.96 3dzmB1 ALA 46 HA 0.09 0.33 0.98 -0.75 4.34 4.98 3dzmB1 ALA 46 HB3 -0.29 0.03 0.11 -0.04 1.41 1.22 3dzmB1 LEU 47 H -0.10 0.08 0.15 -0.55 8.37 7.96 3dzmB1 LEU 47 HA -0.71 0.27 0.78 -0.75 4.35 3.93 3dzmB1 LEU 47 HB2 -0.50 -0.04 0.05 -0.04 1.64 1.12 3dzmB1 LEU 47 HB3 -1.22 -0.00 -0.15 -0.04 1.64 0.22 3dzmB1 LEU 47 HG -1.56 -0.01 -0.10 -0.04 1.64 -0.07 3dzmB1 LEU 47 HD13 -1.12 0.04 -0.25 -0.04 0.93 -0.43 3dzmB1 LEU 47 HD23 -0.43 -0.01 -0.10 -0.04 0.89 0.32 3dzmB1 ASP 48 H -0.18 0.79 0.18 -0.55 8.40 8.65 3dzmB1 ASP 48 HA 0.13 0.03 0.39 -0.75 4.63 4.43 3dzmB1 ASP 48 HB2 0.05 0.19 0.07 -0.04 2.71 2.99 3dzmB1 ASP 48 HB3 0.24 -0.05 0.25 -0.04 2.70 3.10 3dzmB1 ASP 49 H 0.29 0.33 0.26 -0.55 8.40 8.73 3dzmB1 ASP 49 HA 0.54 -0.19 0.78 -0.75 4.63 5.01 3dzmB1 ASP 49 HB2 0.02 -0.11 -0.05 -0.04 2.71 2.53 3dzmB1 ASP 49 HB3 0.70 0.11 -0.03 -0.04 2.70 3.43 3dzmB1 GLY 50 H 0.12 0.25 0.06 -0.55 8.43 8.31 3dzmB1 GLY 50 HA2 0.31 -0.16 0.67 -0.51 4.01 4.32 3dzmB1 GLY 50 HA3 0.12 -0.03 0.33 -0.51 4.01 3.93 3dzmB1 TYR 51 H 0.42 0.26 0.40 -0.55 8.29 8.82 3dzmB1 TYR 51 HA 0.04 0.12 0.66 -0.75 4.56 4.63 3dzmB1 TYR 51 HB2 0.18 0.13 0.17 -0.04 3.06 3.49 3dzmB1 TYR 51 HB3 0.01 -0.07 0.20 -0.04 2.98 3.08 3dzmB1 TYR 51 HD2 -0.41 -0.05 -0.16 -0.04 7.15 6.50 3dzmB1 TYR 51 HE2 -0.21 -0.04 -0.03 -0.04 6.85 6.53 3dzmB1 ASP 52 H -0.46 0.18 0.05 -0.55 8.40 7.62 3dzmB1 ASP 52 HA -0.17 0.03 0.31 -0.75 4.63 4.04 3dzmB1 ASP 52 HB2 -0.21 0.04 0.04 -0.04 2.71 2.54 3dzmB1 ASP 52 HB3 -0.38 0.06 0.03 -0.04 2.70 2.38 3dzmB1 LEU 53 H -0.11 0.57 0.33 -0.55 8.37 8.60 3dzmB1 LEU 53 HA -0.15 0.22 0.91 -0.75 4.35 4.57 3dzmB1 LEU 53 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 3dzmB1 LEU 53 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.57 3dzmB1 LEU 53 HG -0.08 0.03 -0.28 -0.04 1.64 1.27 3dzmB1 LEU 53 HD13 0.17 -0.03 -0.24 -0.04 0.93 0.79 3dzmB1 LEU 53 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.67 3dzmB1 GLY 54 H -0.07 -0.02 0.14 -0.55 8.43 7.94 3dzmB1 GLY 54 HA2 -0.03 0.24 0.48 -0.51 4.01 4.20 3dzmB1 GLY 54 HA3 -0.03 -0.13 0.45 -0.51 4.01 3.78 3dzmB1 GLY 55 H -0.03 0.21 0.05 -0.55 8.43 8.11 3dzmB1 GLY 55 HA2 -0.02 0.19 0.32 -0.51 4.01 3.99 3dzmB1 GLY 55 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 3dzmB1 GLY 56 H -0.05 0.18 -0.12 -0.55 8.43 7.89 3dzmB1 GLY 56 HA2 -0.05 0.06 0.25 -0.51 4.01 3.76 3dzmB1 GLY 56 HA3 -0.03 0.18 0.58 -0.51 4.01 4.23 3dzmB1 THR 57 H -0.03 -0.18 -0.39 -0.55 8.28 7.13 3dzmB1 THR 57 HA -0.02 0.17 0.60 -0.75 4.39 4.39 3dzmB1 THR 57 HB -0.00 0.08 -0.04 -0.04 4.32 4.32 3dzmB1 THR 57 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.17 3dzmB1 THR 58 H -0.00 0.13 0.18 -0.55 8.28 8.04 3dzmB1 THR 58 HA 0.03 0.45 0.71 -0.75 4.39 4.82 3dzmB1 THR 58 HB 0.10 -0.27 0.16 -0.04 4.32 4.27 3dzmB1 THR 58 HG23 0.01 0.08 -0.20 -0.04 1.22 1.06 3dzmB1 TRP 59 H 0.31 0.35 0.32 -0.55 7.97 8.40 3dzmB1 TRP 59 HA 0.05 0.11 0.60 -0.75 4.62 4.63 3dzmB1 TRP 59 HB2 0.20 0.10 0.09 -0.04 3.23 3.59 3dzmB1 TRP 59 HB3 0.26 -0.01 0.17 -0.04 3.23 3.61 3dzmB1 TRP 59 HD1 0.15 0.03 -0.38 -0.04 7.22 6.98 3dzmB1 TRP 59 HE1 0.04 0.04 -0.06 -0.04 10.20 10.18 3dzmB1 TRP 59 HE3 0.06 -0.01 0.02 -0.04 7.59 7.62 3dzmB1 TRP 59 HZ2 -0.04 0.06 -0.11 -0.04 7.44 7.30 3dzmB1 TRP 59 HZ3 -0.29 0.03 -0.09 -0.04 7.13 6.74 3dzmB1 TRP 59 HH2 -1.33 0.06 -0.09 -0.04 7.19 5.78 3dzmB1 GLY 60 H 0.10 0.00 -0.00 -0.55 8.43 7.98 3dzmB1 GLY 60 HA2 -0.29 0.16 0.44 -0.51 4.01 3.81 3dzmB1 GLY 60 HA3 -0.07 0.10 0.15 -0.51 4.01 3.69 3dzmB1 ASP 61 H -0.05 -0.01 -0.39 -0.55 8.40 7.40 3dzmB1 ASP 61 HA -0.09 0.11 0.42 -0.75 4.63 4.31 3dzmB1 ASP 61 HB2 -0.03 0.12 0.17 -0.04 2.71 2.93 3dzmB1 ASP 61 HB3 -0.04 0.05 0.01 -0.04 2.70 2.68 3dzmB1 VAL 62 H -0.12 0.33 -0.11 -0.55 8.24 7.79 3dzmB1 VAL 62 HA -0.09 0.09 0.51 -0.75 4.13 3.88 3dzmB1 VAL 62 HB 0.07 0.01 0.03 -0.04 2.12 2.19 3dzmB1 VAL 62 HG13 0.09 -0.00 0.03 -0.04 0.97 1.05 3dzmB1 VAL 62 HG23 0.16 0.01 -0.20 -0.04 0.95 0.87 3dzmB1 LYS 63 H -0.70 0.60 -0.05 -0.55 8.42 7.71 3dzmB1 LYS 63 HA -0.41 -0.01 0.45 -0.75 4.32 3.60 3dzmB1 LYS 63 HB2 -1.73 -0.06 0.05 -0.04 1.87 0.08 3dzmB1 LYS 63 HB3 -1.07 0.09 0.13 -0.04 1.79 0.90 3dzmB1 LYS 63 HG2 -0.28 0.02 -0.22 -0.04 1.46 0.94 3dzmB1 LYS 63 HG3 -0.18 0.16 0.03 -0.04 1.46 1.43 3dzmB1 LYS 63 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 3dzmB1 LYS 63 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 3dzmB1 LYS 63 HE2 -0.44 -0.07 -0.07 -0.04 2.99 2.36 3dzmB1 LYS 63 HE3 -0.25 0.02 -0.01 -0.04 2.99 2.71 3dzmB1 GLU 64 H -0.29 0.27 -0.48 -0.55 8.60 7.55 3dzmB1 GLU 64 HA -0.18 0.09 0.54 -0.75 4.29 3.99 3dzmB1 GLU 64 HB2 -0.14 0.02 0.12 -0.04 2.09 2.06 3dzmB1 GLU 64 HB3 -0.14 0.18 0.22 -0.04 1.99 2.20 3dzmB1 GLU 64 HG2 -0.08 -0.05 -0.00 -0.04 2.34 2.16 3dzmB1 GLU 64 HG3 -0.10 0.04 -0.34 -0.04 2.34 1.90 3dzmB1 ALA 65 H -0.16 0.44 0.10 -0.55 8.40 8.23 3dzmB1 ALA 65 HA -0.12 0.01 0.42 -0.75 4.34 3.90 3dzmB1 ALA 65 HB3 -0.10 -0.01 0.11 -0.04 1.41 1.37 3dzmB1 GLY 66 H -0.45 0.41 -0.44 -0.55 8.43 7.41 3dzmB1 GLY 66 HA2 -0.40 0.10 0.46 -0.51 4.01 3.66 3dzmB1 GLY 66 HA3 -1.34 -0.06 0.23 -0.51 4.01 2.33 3dzmB1 LYS 67 H -0.41 0.29 -0.37 -0.55 8.42 7.37 3dzmB1 LYS 67 HA -0.19 0.08 0.35 -0.75 4.32 3.80 3dzmB1 LYS 67 HB2 -0.15 0.11 -0.26 -0.04 1.87 1.53 3dzmB1 LYS 67 HB3 -0.07 -0.05 0.21 -0.04 1.79 1.84 3dzmB1 LYS 67 HG2 -0.07 -0.08 0.07 -0.04 1.46 1.34 3dzmB1 LYS 67 HG3 -0.12 0.16 0.05 -0.04 1.46 1.50 3dzmB1 LYS 67 HD2 -0.08 0.03 -0.06 -0.04 1.69 1.54 3dzmB1 LYS 67 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 3dzmB1 LYS 67 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 3dzmB1 LYS 67 HE3 -0.07 0.05 -0.00 -0.04 2.99 2.93 3dzmB1 PHE 68 H -0.60 0.06 -0.12 -0.55 8.34 7.13 3dzmB1 PHE 68 HA 0.13 0.08 0.49 -0.75 4.62 4.57 3dzmB1 PHE 68 HB2 -0.05 -0.12 0.03 -0.04 3.15 2.97 3dzmB1 PHE 68 HB3 0.34 0.11 0.04 -0.04 3.06 3.50 3dzmB1 PHE 68 HD2 -0.08 -0.04 -0.10 -0.04 7.28 7.02 3dzmB1 PHE 68 HE2 0.05 -0.06 -0.15 -0.04 7.38 7.18 3dzmB1 PHE 68 HZ 0.07 0.01 -0.11 -0.04 7.32 7.25 3dzmB1 SER 69 H 0.34 0.32 0.30 -0.55 8.46 8.87 3dzmB1 SER 69 HA 0.19 0.15 0.90 -0.75 4.49 4.97 3dzmB1 SER 69 HB2 0.24 -0.16 0.14 -0.04 3.95 4.14 3dzmB1 SER 69 HB3 0.19 0.03 0.07 -0.04 3.93 4.18 3dzmB1 GLU 70 H 0.23 0.20 0.23 -0.55 8.60 8.71 3dzmB1 GLU 70 HA 0.35 0.29 1.22 -0.75 4.29 5.39 3dzmB1 GLU 70 HB2 0.36 -0.01 0.02 -0.04 2.09 2.42 3dzmB1 GLU 70 HB3 0.22 -0.02 0.13 -0.04 1.99 2.28 3dzmB1 GLU 70 HG2 0.07 0.10 0.08 -0.04 2.34 2.55 3dzmB1 GLU 70 HG3 0.28 -0.00 0.04 -0.04 2.34 2.61 3dzmB1 TRP 71 H -0.11 0.70 0.47 -0.55 7.97 8.49 3dzmB1 TRP 71 HA 0.07 0.15 0.86 -0.75 4.62 4.94 3dzmB1 TRP 71 HB2 0.04 0.01 0.11 -0.04 3.23 3.34 3dzmB1 TRP 71 HB3 0.06 0.01 -0.14 -0.04 3.23 3.12 3dzmB1 TRP 71 HD1 0.07 -0.02 -0.15 -0.04 7.22 7.08 3dzmB1 TRP 71 HE1 -0.04 -0.01 -0.36 -0.04 10.20 9.75 3dzmB1 TRP 71 HE3 -0.03 0.04 -0.22 -0.04 7.59 7.33 3dzmB1 TRP 71 HZ2 -0.07 0.00 -0.19 -0.04 7.44 7.14 3dzmB1 TRP 71 HZ3 -0.09 0.04 -0.22 -0.04 7.13 6.83 3dzmB1 TRP 71 HH2 -0.09 -0.00 -0.16 -0.04 7.19 6.90 3dzmB1 GLY 72 H 0.23 0.25 0.34 -0.55 8.43 8.71 3dzmB1 GLY 72 HA2 -0.47 0.16 0.80 -0.51 4.01 4.00 3dzmB1 GLY 72 HA3 -0.15 0.15 0.21 -0.51 4.01 3.71 3dzmB1 GLN 73 H -0.28 0.64 0.40 -0.55 8.47 8.69 3dzmB1 GLN 73 HA -0.16 0.18 0.72 -0.75 4.36 4.35 3dzmB1 GLN 73 HB2 -0.40 0.01 0.07 -0.04 2.15 1.78 3dzmB1 GLN 73 HB3 0.08 0.00 -0.05 -0.04 2.02 2.01 3dzmB1 GLN 73 HG2 0.30 0.04 -0.02 -0.04 2.40 2.68 3dzmB1 GLN 73 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.31 3dzmB1 GLN 73 HE21 0.30 -0.03 -0.06 -0.04 6.97 7.14 3dzmB1 GLN 73 HE22 0.34 0.00 -0.09 -0.04 7.69 7.90 3dzmB1 ASN 74 H -0.29 0.72 0.29 -0.55 8.53 8.70 3dzmB1 ASN 74 HA -0.03 0.22 0.87 -0.75 4.76 5.06 3dzmB1 ASN 74 HB2 -0.03 0.04 0.09 -0.04 2.88 2.95 3dzmB1 ASN 74 HB3 0.02 -0.05 -0.13 -0.04 2.79 2.59 3dzmB1 ASN 74 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.90 3dzmB1 ASN 74 HD22 -0.07 0.14 -0.10 -0.04 7.74 7.67 3dzmB1 VAL 75 H 0.06 0.54 0.24 -0.55 8.24 8.53 3dzmB1 VAL 75 HA 0.06 0.40 1.09 -0.75 4.13 4.93 3dzmB1 VAL 75 HB 0.17 -0.04 0.25 -0.04 2.12 2.46 3dzmB1 VAL 75 HG13 0.11 -0.00 -0.06 -0.04 0.97 0.98 3dzmB1 VAL 75 HG23 0.18 -0.01 0.02 -0.04 0.95 1.10 3dzmB1 THR 76 H 0.08 0.58 0.31 -0.55 8.28 8.70 3dzmB1 THR 76 HA 0.15 0.24 1.14 -0.75 4.39 5.17 3dzmB1 THR 76 HB -0.07 -0.08 -0.03 -0.04 4.32 4.10 3dzmB1 THR 76 HG23 0.12 0.01 -0.32 -0.04 1.22 1.00 3dzmB1 LEU 77 H 0.22 0.65 0.42 -0.55 8.37 9.12 3dzmB1 LEU 77 HA 0.10 0.34 1.16 -0.75 4.35 5.19 3dzmB1 LEU 77 HB2 0.18 -0.10 0.12 -0.04 1.64 1.79 3dzmB1 LEU 77 HB3 0.11 0.01 0.09 -0.04 1.64 1.81 3dzmB1 LEU 77 HG 0.38 0.04 0.07 -0.04 1.64 2.09 3dzmB1 LEU 77 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.03 3dzmB1 LEU 77 HD23 0.14 0.01 -0.06 -0.04 0.89 0.94 3dzmB1 SER 78 H 0.04 0.49 0.32 -0.55 8.46 8.76 3dzmB1 SER 78 HA 0.05 0.23 0.95 -0.75 4.49 4.97 3dzmB1 SER 78 HB2 -0.01 0.01 -0.35 -0.04 3.95 3.55 3dzmB1 SER 78 HB3 -0.03 -0.08 -0.07 -0.04 3.93 3.71 3dzmB1 LEU 79 H 0.02 0.71 0.28 -0.55 8.37 8.84 3dzmB1 LEU 79 HA -0.02 0.32 1.16 -0.75 4.35 5.07 3dzmB1 LEU 79 HB2 0.02 -0.02 0.03 -0.04 1.64 1.62 3dzmB1 LEU 79 HB3 0.01 -0.07 0.21 -0.04 1.64 1.75 3dzmB1 LEU 79 HG -0.04 0.01 -0.31 -0.04 1.64 1.26 3dzmB1 LEU 79 HD13 -0.00 0.05 0.01 -0.04 0.93 0.94 3dzmB1 LEU 79 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 3dzmB1 ASP 80 H -0.08 0.76 0.30 -0.55 8.40 8.83 3dzmB1 ASP 80 HA -0.11 0.23 1.03 -0.75 4.63 5.04 3dzmB1 ASP 80 HB2 -0.25 -0.10 -0.04 -0.04 2.71 2.28 3dzmB1 ASP 80 HB3 -0.29 0.06 -0.25 -0.04 2.70 2.18 3dzmB1 VAL 81 H -0.30 0.65 0.42 -0.55 8.24 8.46 3dzmB1 VAL 81 HA -0.09 0.20 1.03 -0.75 4.13 4.52 3dzmB1 VAL 81 HB -0.69 -0.01 0.31 -0.04 2.12 1.69 3dzmB1 VAL 81 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.91 3dzmB1 VAL 81 HG23 -0.24 -0.01 0.04 -0.04 0.95 0.70 3dzmB1 LEU 82 H -0.02 0.61 0.22 -0.55 8.37 8.64 3dzmB1 LEU 82 HA 0.06 0.24 0.81 -0.75 4.35 4.71 3dzmB1 LEU 82 HB2 -0.01 -0.11 0.03 -0.04 1.64 1.50 3dzmB1 LEU 82 HB3 -0.00 0.07 -0.16 -0.04 1.64 1.51 3dzmB1 LEU 82 HG -0.08 -0.04 -0.35 -0.04 1.64 1.13 3dzmB1 LEU 82 HD13 -0.06 -0.03 -0.30 -0.04 0.93 0.49 3dzmB1 LEU 82 HD23 -0.10 0.01 -0.27 -0.04 0.89 0.49 3dzmB1 TYR 83 H -0.14 0.44 0.21 -0.55 8.29 8.25 3dzmB1 TYR 83 HA 0.04 0.24 1.25 -0.75 4.56 5.34 3dzmB1 TYR 83 HB2 0.06 0.09 0.14 -0.04 3.06 3.31 3dzmB1 TYR 83 HB3 0.09 -0.07 0.07 -0.04 2.98 3.02 3dzmB1 TYR 83 HD2 0.13 0.05 -0.00 -0.04 7.15 7.29 3dzmB1 TYR 83 HE2 0.16 -0.04 -0.02 -0.04 6.85 6.90 3dzmB1 LYS 84 H 0.09 0.19 -0.04 -0.55 8.42 8.10 3dzmB1 LYS 84 HA 0.01 0.03 0.35 -0.75 4.32 3.96 3dzmB1 LYS 84 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 3dzmB1 LYS 84 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 3dzmB1 LYS 84 HG2 0.01 -0.00 -0.23 -0.04 1.46 1.21 3dzmB1 LYS 84 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.32 3dzmB1 LYS 84 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 3dzmB1 LYS 84 HD3 -0.00 -0.02 -0.27 -0.04 1.68 1.35 3dzmB1 LYS 84 HE2 -0.03 -0.01 -0.16 -0.04 2.99 2.75 3dzmB1 LYS 84 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 3dzmB1 PRO 85 HA 0.05 0.14 0.43 -0.51 4.44 4.55 3dzmB1 PRO 85 HB2 0.02 -0.01 0.28 -0.04 2.28 2.53 3dzmB1 PRO 85 HB3 0.02 0.18 0.22 -0.04 2.02 2.40 3dzmB1 PRO 85 HG2 0.01 -0.00 0.07 -0.04 2.03 2.06 3dzmB1 PRO 85 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 3dzmB1 PRO 85 HD2 0.01 0.02 0.10 -0.04 3.68 3.76 3dzmB1 PRO 85 HD3 0.00 0.21 0.07 -0.04 3.65 3.89 3dzmB1 LEU 90 HA 0.02 0.04 0.28 -0.75 4.35 3.94 3dzmB1 LEU 90 HB2 0.01 -0.03 0.03 -0.04 1.64 1.61 3dzmB1 LEU 90 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 3dzmB1 LEU 90 HG 0.02 0.01 0.08 -0.04 1.64 1.70 3dzmB1 LEU 90 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3dzmB1 LEU 90 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 3dzmB1 PRO 91 HA -0.00 0.04 0.60 -0.51 4.44 4.57 3dzmB1 PRO 91 HB2 0.13 -0.04 0.08 -0.04 2.28 2.41 3dzmB1 PRO 91 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 3dzmB1 PRO 91 HG2 0.06 -0.01 0.10 -0.04 2.03 2.13 3dzmB1 PRO 91 HG3 0.03 -0.00 0.09 -0.04 2.03 2.11 3dzmB1 PRO 91 HD2 0.04 0.12 0.22 -0.04 3.68 4.02 3dzmB1 PRO 91 HD3 0.03 0.05 0.13 -0.04 3.65 3.82 3dzmB1 VAL 92 H 0.10 0.11 -0.05 -0.55 8.24 7.85 3dzmB1 VAL 92 HA 0.14 0.16 0.81 -0.75 4.13 4.48 3dzmB1 VAL 92 HB 0.28 -0.04 0.02 -0.04 2.12 2.34 3dzmB1 VAL 92 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.97 3dzmB1 VAL 92 HG23 0.14 0.00 -0.24 -0.04 0.95 0.82 3dzmB1 GLU 93 H 0.04 0.48 0.24 -0.55 8.60 8.82 3dzmB1 GLU 93 HA 0.02 0.15 0.72 -0.75 4.29 4.43 3dzmB1 GLU 93 HB2 -0.00 0.05 0.00 -0.04 2.09 2.10 3dzmB1 GLU 93 HB3 0.00 0.05 0.20 -0.04 1.99 2.20 3dzmB1 GLU 93 HG2 0.01 -0.02 -0.52 -0.04 2.34 1.77 3dzmB1 GLU 93 HG3 0.00 0.02 -0.14 -0.04 2.34 2.19 3dzmB1 VAL 94 H 0.02 0.24 0.15 -0.55 8.24 8.10 3dzmB1 VAL 94 HA 0.03 0.31 1.16 -0.75 4.13 4.88 3dzmB1 VAL 94 HB 0.02 -0.03 -0.09 -0.04 2.12 1.98 3dzmB1 VAL 94 HG13 0.03 0.01 -0.19 -0.04 0.97 0.79 3dzmB1 VAL 94 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 3dzmB1 ALA 95 H 0.02 0.66 0.29 -0.55 8.40 8.82 3dzmB1 ALA 95 HA -0.06 0.26 0.95 -0.75 4.34 4.74 3dzmB1 ALA 95 HB3 -0.01 -0.01 -0.13 -0.04 1.41 1.22 3dzmB1 PRO 96 HA -0.19 0.19 0.95 -0.51 4.44 4.87 3dzmB1 PRO 96 HB2 -0.60 -0.01 0.05 -0.04 2.28 1.68 3dzmB1 PRO 96 HB3 -0.16 -0.02 0.19 -0.04 2.02 1.99 3dzmB1 PRO 96 HG2 -0.61 0.05 0.13 -0.04 2.03 1.56 3dzmB1 PRO 96 HG3 -0.11 -0.01 0.11 -0.04 2.03 1.98 3dzmB1 PRO 96 HD2 -0.31 0.48 0.35 -0.04 3.68 4.16 3dzmB1 PRO 96 HD3 -0.11 0.15 0.19 -0.04 3.65 3.84 3dzmB1 TYR 97 H -0.39 0.52 0.44 -0.55 8.29 8.31 3dzmB1 TYR 97 HA 0.00 0.18 0.63 -0.75 4.56 4.62 3dzmB1 TYR 97 HB2 -0.04 0.03 -0.13 -0.04 3.06 2.88 3dzmB1 TYR 97 HB3 -0.06 0.03 -0.23 -0.04 2.98 2.67 3dzmB1 TYR 97 HD2 -0.00 0.07 -0.53 -0.04 7.15 6.64 3dzmB1 TYR 97 HE2 0.03 0.01 -0.57 -0.04 6.85 6.28 3dzmB1 PHE 98 H 0.15 0.43 0.40 -0.55 8.34 8.77 3dzmB1 PHE 98 HA 0.15 0.24 0.87 -0.75 4.62 5.12 3dzmB1 PHE 98 HB2 0.09 0.07 0.32 -0.04 3.15 3.60 3dzmB1 PHE 98 HB3 0.12 -0.03 0.10 -0.04 3.06 3.21 3dzmB1 PHE 98 HD2 0.18 0.01 0.01 -0.04 7.28 7.44 3dzmB1 PHE 98 HE2 0.07 -0.00 0.00 -0.04 7.38 7.41 3dzmB1 PHE 98 HZ 0.05 -0.01 0.01 -0.04 7.32 7.32 3dzmB1 GLY 99 H 0.24 0.56 0.42 -0.55 8.43 9.10 3dzmB1 GLY 99 HA2 -0.14 -0.00 0.44 -0.51 4.01 3.79 3dzmB1 GLY 99 HA3 -0.02 0.26 0.74 -0.51 4.01 4.48 3dzmB1 VAL 100 H 0.02 0.40 0.40 -0.55 8.24 8.51 3dzmB1 VAL 100 HA 0.08 0.30 0.99 -0.75 4.13 4.74 3dzmB1 VAL 100 HB 0.08 -0.02 0.12 -0.04 2.12 2.26 3dzmB1 VAL 100 HG13 0.04 -0.01 0.10 -0.04 0.97 1.06 3dzmB1 VAL 100 HG23 0.10 0.01 0.04 -0.04 0.95 1.05 3dzmB1 ARG 101 H 0.05 0.64 0.38 -0.55 8.46 8.98 3dzmB1 ARG 101 HA 0.11 0.23 0.85 -0.75 4.34 4.77 3dzmB1 ARG 101 HB2 0.22 -0.03 -0.22 -0.04 1.90 1.83 3dzmB1 ARG 101 HB3 0.15 0.13 0.05 -0.04 1.80 2.09 3dzmB1 ARG 101 HG2 -0.23 -0.06 -0.45 -0.04 1.67 0.89 3dzmB1 ARG 101 HG3 0.02 -0.01 -0.32 -0.04 1.67 1.32 3dzmB1 ARG 101 HD2 0.05 0.28 -0.70 -0.04 3.22 2.82 3dzmB1 ARG 101 HD3 0.02 -0.02 -0.88 -0.04 3.22 2.29 3dzmB1 TYR 102 H 0.22 0.66 0.32 -0.55 8.29 8.93 3dzmB1 TYR 102 HA 0.04 0.33 1.02 -0.75 4.56 5.19 3dzmB1 TYR 102 HB2 0.02 -0.03 -0.02 -0.04 3.06 2.98 3dzmB1 TYR 102 HB3 0.02 -0.06 0.15 -0.04 2.98 3.04 3dzmB1 TYR 102 HD2 -0.29 -0.03 -0.10 -0.04 7.15 6.68 3dzmB1 TYR 102 HE2 -0.61 -0.02 -0.11 -0.04 6.85 6.07 3dzmB1 ASN 103 H -0.61 0.73 0.35 -0.55 8.53 8.46 3dzmB1 ASN 103 HA -0.07 0.25 1.22 -0.75 4.76 5.40 3dzmB1 ASN 103 HB2 -0.50 -0.03 -0.18 -0.04 2.88 2.14 3dzmB1 ASN 103 HB3 -0.68 -0.02 0.06 -0.04 2.79 2.11 3dzmB1 ASN 103 HD21 -0.09 0.02 -0.19 -0.04 7.03 6.74 3dzmB1 ASN 103 HD22 -0.30 -0.04 -0.17 -0.04 7.74 7.19 3dzmB1 PHE 104 H 0.22 0.87 0.39 -0.55 8.34 9.27 3dzmB1 PHE 104 HA -0.04 0.15 1.08 -0.75 4.62 5.05 3dzmB1 PHE 104 HB2 0.03 -0.03 0.31 -0.04 3.15 3.43 3dzmB1 PHE 104 HB3 0.03 -0.00 0.09 -0.04 3.06 3.14 3dzmB1 PHE 104 HD2 0.10 0.10 0.02 -0.04 7.28 7.46 3dzmB1 PHE 104 HE2 0.19 -0.01 -0.06 -0.04 7.38 7.46 3dzmB1 PHE 104 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 3dzmB1 PHE 105 H 0.05 0.56 0.24 -0.55 8.34 8.64 3dzmB1 PHE 105 HA -0.07 0.25 1.08 -0.75 4.62 5.12 3dzmB1 PHE 105 HB2 -0.19 -0.02 0.16 -0.04 3.15 3.06 3dzmB1 PHE 105 HB3 -0.15 0.10 0.33 -0.04 3.06 3.29 3dzmB1 PHE 105 HD2 -0.10 -0.09 -0.08 -0.04 7.28 6.97 3dzmB1 PHE 105 HE2 -0.13 0.09 -0.19 -0.04 7.38 7.11 3dzmB1 PHE 105 HZ -0.22 -0.04 -0.13 -0.04 7.32 6.89 3dzmB1 SER 106 H -0.48 0.62 0.42 -0.55 8.46 8.47 3dzmB1 SER 106 HA -0.73 0.27 0.66 -0.75 4.49 3.94 3dzmB1 SER 106 HB2 -0.05 0.02 0.17 -0.04 3.95 4.05 3dzmB1 SER 106 HB3 -0.04 -0.01 -0.07 -0.04 3.93 3.76 3dzmB1 GLY 107 H -0.73 0.67 0.42 -0.55 8.43 8.24 3dzmB1 GLY 107 HA2 -2.60 0.04 0.38 -0.51 4.01 1.32 3dzmB1 GLY 107 HA3 -1.00 0.06 0.61 -0.51 4.01 3.17 3dzmB1 GLY 108 H -0.94 0.53 0.46 -0.55 8.43 7.94 3dzmB1 GLY 108 HA2 -0.32 -0.07 0.42 -0.51 4.01 3.53 3dzmB1 GLY 108 HA3 -0.39 0.41 0.97 -0.51 4.01 4.49 3dzmB1 TYR 109 H -0.33 0.34 0.37 -0.55 8.29 8.12 3dzmB1 TYR 109 HA 0.28 0.32 1.27 -0.75 4.56 5.68 3dzmB1 TYR 109 HB2 0.36 0.15 0.02 -0.04 3.06 3.55 3dzmB1 TYR 109 HB3 0.40 -0.10 -0.11 -0.04 2.98 3.12 3dzmB1 TYR 109 HD2 -0.17 0.04 -0.17 -0.04 7.15 6.81 3dzmB1 TYR 109 HE2 -0.37 -0.01 -0.10 -0.04 6.85 6.33 3dzmB1 THR 110 H 0.39 0.43 0.35 -0.55 8.28 8.90 3dzmB1 THR 110 HA 0.08 0.18 1.11 -0.75 4.39 5.00 3dzmB1 THR 110 HB 0.11 -0.03 0.13 -0.04 4.32 4.49 3dzmB1 THR 110 HG23 0.09 -0.00 -0.03 -0.04 1.22 1.24 3dzmB1 ASP 111 H 0.14 0.36 0.17 -0.55 8.40 8.53 3dzmB1 ASP 111 HA 0.50 0.23 0.79 -0.75 4.63 5.39 3dzmB1 ASP 111 HB2 0.19 0.04 -0.10 -0.04 2.71 2.80 3dzmB1 ASP 111 HB3 0.13 0.02 0.25 -0.04 2.70 3.06 3dzmB1 PRO 112 HA 0.08 0.01 0.28 -0.51 4.44 4.30 3dzmB1 PRO 112 HB2 0.07 0.15 0.05 -0.04 2.28 2.50 3dzmB1 PRO 112 HB3 0.07 -0.05 0.12 -0.04 2.02 2.12 3dzmB1 PRO 112 HG2 0.10 0.22 0.09 -0.04 2.03 2.40 3dzmB1 PRO 112 HG3 0.14 -0.11 0.05 -0.04 2.03 2.07 3dzmB1 PRO 112 HD2 0.18 0.33 -0.00 -0.04 3.68 4.14 3dzmB1 PRO 112 HD3 0.30 0.13 0.18 -0.04 3.65 4.23 3dzmB1 GLU 113 H 0.16 -0.11 -1.06 -0.55 8.60 7.05 3dzmB1 GLU 113 HA 0.11 -0.20 0.07 -0.75 4.29 3.51 3dzmB1 GLU 113 HB2 0.07 0.02 -0.38 -0.04 2.09 1.75 3dzmB1 GLU 113 HB3 0.05 0.14 0.29 -0.04 1.99 2.42 3dzmB1 GLU 113 HG2 0.04 0.01 0.05 -0.04 2.34 2.41 3dzmB1 GLU 113 HG3 0.04 -0.03 0.14 -0.04 2.34 2.45 3dzmB1 ASP 114 H 0.00 0.09 0.11 -0.55 8.40 8.06 3dzmB1 ASP 114 HA 0.06 -0.03 0.40 -0.75 4.63 4.30 3dzmB1 ASP 114 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 3dzmB1 ASP 114 HB3 0.01 0.06 0.12 -0.04 2.70 2.85 3dzmB1 ASN 115 H 0.10 0.12 0.16 -0.55 8.53 8.36 3dzmB1 ASN 115 HA 0.08 0.02 0.22 -0.75 4.76 4.33 3dzmB1 ASN 115 HB2 0.06 -0.05 0.03 -0.04 2.88 2.88 3dzmB1 ASN 115 HB3 0.03 -0.07 -0.56 -0.04 2.79 2.15 3dzmB1 ASN 115 HD21 -0.13 0.01 0.10 -0.04 7.03 6.96 3dzmB1 ASN 115 HD22 -0.03 -0.13 -0.03 -0.04 7.74 7.50 3dzmB1 LEU 116 H 0.18 0.16 -0.07 -0.55 8.37 8.09 3dzmB1 LEU 116 HA 0.16 0.17 0.93 -0.75 4.35 4.86 3dzmB1 LEU 116 HB2 0.46 0.09 -0.18 -0.04 1.64 1.96 3dzmB1 LEU 116 HB3 0.18 -0.06 0.04 -0.04 1.64 1.75 3dzmB1 LEU 116 HG 0.06 -0.04 -0.22 -0.04 1.64 1.40 3dzmB1 LEU 116 HD13 0.15 0.00 -0.01 -0.04 0.93 1.04 3dzmB1 LEU 116 HD23 -0.30 0.00 -0.14 -0.04 0.89 0.41 3dzmB1 THR 117 H 0.08 0.14 0.00 -0.55 8.28 7.95 3dzmB1 THR 117 HA 0.05 0.03 0.21 -0.75 4.39 3.93 3dzmB1 THR 117 HB 0.04 -0.03 0.18 -0.04 4.32 4.47 3dzmB1 THR 117 HG23 0.04 0.00 0.04 -0.04 1.22 1.27 3dzmB1 ILE 118 H 0.04 0.17 0.31 -0.55 8.25 8.22 3dzmB1 ILE 118 HA 0.09 0.07 0.03 -0.75 4.18 3.61 3dzmB1 ILE 118 HB 0.04 -0.10 0.14 -0.04 1.89 1.94 3dzmB1 ILE 118 HG12 0.06 0.02 0.09 -0.04 1.49 1.62 3dzmB1 ILE 118 HG13 0.08 0.04 0.37 -0.04 1.21 1.66 3dzmB1 ILE 118 HG23 0.06 0.05 0.03 -0.04 0.93 1.04 3dzmB1 ILE 118 HD13 0.04 -0.06 -0.21 -0.04 0.88 0.61 3dzmB1 LYS 119 H 0.07 0.24 0.21 -0.55 8.42 8.38 3dzmB1 LYS 119 HA 0.02 0.07 0.22 -0.75 4.32 3.87 3dzmB1 LYS 119 HB2 -0.02 -0.04 0.30 -0.04 1.87 2.07 3dzmB1 LYS 119 HB3 0.01 -0.03 0.24 -0.04 1.79 1.97 3dzmB1 LYS 119 HG2 0.04 -0.11 -0.90 -0.04 1.46 0.44 3dzmB1 LYS 119 HG3 0.01 -0.03 -0.28 -0.04 1.46 1.13 3dzmB1 LYS 119 HD2 0.00 0.21 0.06 -0.04 1.69 1.93 3dzmB1 LYS 119 HD3 0.03 -0.14 -0.08 -0.04 1.68 1.44 3dzmB1 LYS 119 HE2 0.03 -0.03 -0.22 -0.04 2.99 2.73 3dzmB1 LYS 119 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.83 3dzmB1 ALA 120 H -0.04 0.33 0.25 -0.55 8.40 8.40 3dzmB1 ALA 120 HA -0.10 0.18 0.87 -0.75 4.34 4.54 3dzmB1 ALA 120 HB3 0.01 0.02 -0.05 -0.04 1.41 1.34 3dzmB1 GLN 121 H -0.30 0.61 0.30 -0.55 8.47 8.54 3dzmB1 GLN 121 HA -0.17 0.21 1.10 -0.75 4.36 4.75 3dzmB1 GLN 121 HB2 -0.72 -0.03 -0.07 -0.04 2.15 1.29 3dzmB1 GLN 121 HB3 -0.89 -0.10 0.20 -0.04 2.02 1.19 3dzmB1 GLN 121 HG2 -0.14 -0.04 -0.04 -0.04 2.40 2.14 3dzmB1 GLN 121 HG3 -0.17 0.05 -0.03 -0.04 2.39 2.20 3dzmB1 GLN 121 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 3dzmB1 GLN 121 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 3dzmB1 THR 122 H -0.07 0.66 0.34 -0.55 8.28 8.66 3dzmB1 THR 122 HA -0.13 0.34 1.36 -0.75 4.39 5.20 3dzmB1 THR 122 HB 0.04 -0.08 0.16 -0.04 4.32 4.40 3dzmB1 THR 122 HG23 0.06 0.02 -0.08 -0.04 1.22 1.18 3dzmB1 ILE 123 H -0.25 0.83 0.47 -0.55 8.25 8.75 3dzmB1 ILE 123 HA -0.02 0.27 1.03 -0.75 4.18 4.71 3dzmB1 ILE 123 HB -0.00 -0.01 -0.06 -0.04 1.89 1.78 3dzmB1 ILE 123 HG12 -0.17 -0.02 -0.34 -0.04 1.49 0.91 3dzmB1 ILE 123 HG13 -0.26 0.07 -0.07 -0.04 1.21 0.90 3dzmB1 ILE 123 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3dzmB1 ILE 123 HD13 -0.33 -0.01 -0.12 -0.04 0.88 0.38 3dzmB1 SER 124 H 0.12 0.31 0.35 -0.55 8.46 8.70 3dzmB1 SER 124 HA 0.04 0.41 1.07 -0.75 4.49 5.26 3dzmB1 SER 124 HB2 0.07 -0.02 0.14 -0.04 3.95 4.10 3dzmB1 SER 124 HB3 0.08 -0.03 -0.01 -0.04 3.93 3.93 3dzmB1 SER 125 H 0.24 0.69 0.35 -0.55 8.46 9.18 3dzmB1 SER 125 HA -0.07 0.19 0.73 -0.75 4.49 4.59 3dzmB1 SER 125 HB2 -0.07 -0.07 -0.09 -0.04 3.95 3.68 3dzmB1 SER 125 HB3 -0.16 -0.06 0.09 -0.04 3.93 3.76 3dzmB1 ASN 126 H -0.09 0.15 0.17 -0.55 8.53 8.21 3dzmB1 ASN 126 HA -0.37 0.38 1.21 -0.75 4.76 5.23 3dzmB1 ASN 126 HB2 -0.07 -0.05 0.19 -0.04 2.88 2.91 3dzmB1 ASN 126 HB3 -0.36 0.01 0.07 -0.04 2.79 2.48 3dzmB1 ASN 126 HD21 0.30 -0.00 -0.03 -0.04 7.03 7.26 3dzmB1 ASN 126 HD22 0.18 -0.01 0.00 -0.04 7.74 7.87 3dzmB1 GLN 127 H -0.68 0.58 0.38 -0.55 8.47 8.21 3dzmB1 GLN 127 HA -0.25 0.16 1.10 -0.75 4.36 4.62 3dzmB1 GLN 127 HB2 -0.39 -0.08 0.04 -0.04 2.15 1.67 3dzmB1 GLN 127 HB3 -0.11 0.17 0.01 -0.04 2.02 2.05 3dzmB1 GLN 127 HG2 -0.24 0.04 -0.15 -0.04 2.40 2.01 3dzmB1 GLN 127 HG3 -0.31 -0.13 -0.49 -0.04 2.39 1.43 3dzmB1 GLN 127 HE21 -0.25 0.26 -0.23 -0.04 6.97 6.71 3dzmB1 GLN 127 HE22 -0.17 0.84 -0.16 -0.04 7.69 8.15 3dzmB1 LEU 128 H -0.02 0.15 0.23 -0.55 8.37 8.19 3dzmB1 LEU 128 HA 0.09 0.25 1.07 -0.75 4.35 5.00 3dzmB1 LEU 128 HB2 0.15 -0.03 0.16 -0.04 1.64 1.88 3dzmB1 LEU 128 HB3 0.13 -0.03 0.18 -0.04 1.64 1.88 3dzmB1 LEU 128 HG 0.20 0.06 0.04 -0.04 1.64 1.90 3dzmB1 LEU 128 HD13 0.17 0.03 0.12 -0.04 0.93 1.20 3dzmB1 LEU 128 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3dzmB1 GLY 129 H 0.11 0.46 0.49 -0.55 8.43 8.94 3dzmB1 GLY 129 HA2 -0.23 0.16 1.09 -0.51 4.01 4.52 3dzmB1 GLY 129 HA3 -0.57 0.02 0.24 -0.51 4.01 3.18 3dzmB1 LEU 130 H -0.35 0.68 0.46 -0.55 8.37 8.61 3dzmB1 LEU 130 HA 0.04 0.27 1.01 -0.75 4.35 4.92 3dzmB1 LEU 130 HB2 0.03 -0.04 0.05 -0.04 1.64 1.63 3dzmB1 LEU 130 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.58 3dzmB1 LEU 130 HG 0.09 0.00 0.06 -0.04 1.64 1.76 3dzmB1 LEU 130 HD13 0.16 0.06 0.12 -0.04 0.93 1.23 3dzmB1 LEU 130 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.96 3dzmB1 GLY 131 H 0.11 0.46 0.42 -0.55 8.43 8.88 3dzmB1 GLY 131 HA2 0.06 0.15 0.87 -0.51 4.01 4.58 3dzmB1 GLY 131 HA3 0.08 0.01 0.31 -0.51 4.01 3.89 3dzmB1 LEU 132 H 0.09 0.55 0.42 -0.55 8.37 8.88 3dzmB1 LEU 132 HA 0.01 0.23 0.75 -0.75 4.35 4.59 3dzmB1 LEU 132 HB2 -0.04 0.03 0.32 -0.04 1.64 1.92 3dzmB1 LEU 132 HB3 0.11 0.02 0.26 -0.04 1.64 1.99 3dzmB1 LEU 132 HG 0.08 -0.06 -0.00 -0.04 1.64 1.62 3dzmB1 LEU 132 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3dzmB1 LEU 132 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 3dzmB1 GLY 133 H -0.57 0.50 0.45 -0.55 8.43 8.26 3dzmB1 GLY 133 HA2 -0.20 0.02 0.67 -0.51 4.01 3.99 3dzmB1 GLY 133 HA3 -0.45 0.04 0.44 -0.51 4.01 3.52 3dzmB1 VAL 134 H -0.06 0.67 0.42 -0.55 8.24 8.72 3dzmB1 VAL 134 HA -0.08 0.27 0.94 -0.75 4.13 4.51 3dzmB1 VAL 134 HB -0.01 0.03 -0.10 -0.04 2.12 2.00 3dzmB1 VAL 134 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.73 3dzmB1 VAL 134 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 3dzmB1 ARG 135 H 0.14 0.73 0.27 -0.55 8.46 9.04 3dzmB1 ARG 135 HA 0.13 0.26 1.02 -0.75 4.34 5.00 3dzmB1 ARG 135 HB2 0.13 -0.05 -0.16 -0.04 1.90 1.78 3dzmB1 ARG 135 HB3 0.12 0.06 0.04 -0.04 1.80 1.98 3dzmB1 ARG 135 HG2 0.04 -0.01 -0.38 -0.04 1.67 1.28 3dzmB1 ARG 135 HG3 0.04 0.02 -0.16 -0.04 1.67 1.53 3dzmB1 ARG 135 HD2 -0.08 -0.02 -0.24 -0.04 3.22 2.84 3dzmB1 ARG 135 HD3 -0.03 -0.00 -0.22 -0.04 3.22 2.93 3dzmB1 ALA 136 H 0.07 0.68 0.37 -0.55 8.40 8.97 3dzmB1 ALA 136 HA 0.05 0.39 1.16 -0.75 4.34 5.19 3dzmB1 ALA 136 HB3 0.06 -0.03 -0.05 -0.04 1.41 1.35 3dzmB1 ALA 137 H 0.05 0.71 0.32 -0.55 8.40 8.94 3dzmB1 ALA 137 HA 0.08 0.38 1.07 -0.75 4.34 5.11 3dzmB1 ALA 137 HB3 0.03 -0.03 -0.06 -0.04 1.41 1.31 3dzmB1 TYR 138 H 0.15 0.47 0.30 -0.55 8.29 8.67 3dzmB1 TYR 138 HA 0.01 0.22 0.92 -0.75 4.56 4.95 3dzmB1 TYR 138 HB2 0.02 -0.02 -0.11 -0.04 3.06 2.91 3dzmB1 TYR 138 HB3 0.02 -0.05 0.13 -0.04 2.98 3.04 3dzmB1 TYR 138 HD2 0.01 -0.09 -0.17 -0.04 7.15 6.87 3dzmB1 TYR 138 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.77 3dzmB1 PRO 139 HA -0.03 0.03 0.68 -0.51 4.44 4.61 3dzmB1 PRO 139 HB2 -0.19 0.04 0.02 -0.04 2.28 2.11 3dzmB1 PRO 139 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.94 3dzmB1 PRO 139 HG2 -0.17 0.08 0.07 -0.04 2.03 1.97 3dzmB1 PRO 139 HG3 -0.10 -0.00 -0.02 -0.04 2.03 1.87 3dzmB1 PRO 139 HD2 -0.63 0.16 0.25 -0.04 3.68 3.42 3dzmB1 PRO 139 HD3 -0.21 0.19 0.19 -0.04 3.65 3.78 3dzmB1 LEU 140 H 0.02 0.39 0.41 -0.55 8.37 8.64 3dzmB1 LEU 140 HA 0.12 0.17 0.82 -0.75 4.35 4.70 3dzmB1 LEU 140 HB2 0.11 -0.06 0.01 -0.04 1.64 1.66 3dzmB1 LEU 140 HB3 0.08 -0.02 0.05 -0.04 1.64 1.70 3dzmB1 LEU 140 HG 0.08 -0.02 -0.07 -0.04 1.64 1.58 3dzmB1 LEU 140 HD13 0.20 0.01 -0.06 -0.04 0.93 1.04 3dzmB1 LEU 140 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.83 3dzmB1 MET 141 H 0.04 0.44 0.37 -0.55 8.47 8.77 3dzmB1 MET 141 HA 0.03 0.17 0.65 -0.75 4.52 4.61 3dzmB1 MET 141 HB2 0.06 -0.04 0.06 -0.04 2.15 2.19 3dzmB1 MET 141 HB3 0.05 0.07 0.18 -0.04 2.03 2.28 3dzmB1 MET 141 HG2 0.04 -0.01 0.09 -0.04 2.63 2.71 3dzmB1 MET 141 HG3 0.05 0.10 -0.16 -0.04 2.56 2.51 3dzmB1 MET 141 HE3 0.05 0.00 0.01 -0.04 2.10 2.12 3dzmB1 PRO 142 HA -0.01 0.03 0.59 -0.51 4.44 4.53 3dzmB1 PRO 142 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 3dzmB1 PRO 142 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 3dzmB1 PRO 142 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 3dzmB1 PRO 142 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 3dzmB1 PRO 142 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 3dzmB1 PRO 142 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 3dzmB1 ASN 143 H -0.05 0.14 0.24 -0.55 8.53 8.31 3dzmB1 ASN 143 HA -0.13 -0.01 0.39 -0.75 4.76 4.26 3dzmB1 ASN 143 HB2 -0.10 0.21 -0.17 -0.04 2.88 2.78 3dzmB1 ASN 143 HB3 -0.56 -0.00 0.31 -0.04 2.79 2.50 3dzmB1 ASN 143 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.93 3dzmB1 ASN 143 HD22 -0.05 -0.11 -0.22 -0.04 7.74 7.31 3dzmB1 LEU 144 H 0.01 0.42 -0.42 -0.55 8.37 7.83 3dzmB1 LEU 144 HA 0.09 0.36 1.05 -0.75 4.35 5.11 3dzmB1 LEU 144 HB2 0.17 0.08 -0.14 -0.04 1.64 1.70 3dzmB1 LEU 144 HB3 0.08 -0.17 0.05 -0.04 1.64 1.57 3dzmB1 LEU 144 HG 0.09 -0.05 -0.17 -0.04 1.64 1.47 3dzmB1 LEU 144 HD13 0.15 0.06 0.02 -0.04 0.93 1.13 3dzmB1 LEU 144 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.88 3dzmB1 SER 145 H 0.06 0.53 0.29 -0.55 8.46 8.79 3dzmB1 SER 145 HA 0.07 0.17 1.00 -0.75 4.49 4.97 3dzmB1 SER 145 HB2 0.05 0.03 -0.13 -0.04 3.95 3.86 3dzmB1 SER 145 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 3dzmB1 LEU 146 H 0.13 0.76 0.40 -0.55 8.37 9.11 3dzmB1 LEU 146 HA 0.08 0.17 0.95 -0.75 4.35 4.79 3dzmB1 LEU 146 HB2 0.12 -0.00 0.15 -0.04 1.64 1.87 3dzmB1 LEU 146 HB3 0.12 -0.05 0.20 -0.04 1.64 1.87 3dzmB1 LEU 146 HG 0.05 0.10 0.04 -0.04 1.64 1.79 3dzmB1 LEU 146 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 3dzmB1 LEU 146 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 3dzmB1 VAL 147 H 0.06 0.75 0.32 -0.55 8.24 8.82 3dzmB1 VAL 147 HA 0.07 0.48 1.12 -0.75 4.13 5.04 3dzmB1 VAL 147 HB 0.05 -0.08 -0.24 -0.04 2.12 1.80 3dzmB1 VAL 147 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 3dzmB1 VAL 147 HG23 0.05 -0.02 -0.33 -0.04 0.95 0.61 3dzmB1 GLY 148 H 0.06 0.54 0.40 -0.55 8.43 8.89 3dzmB1 GLY 148 HA2 0.06 0.25 1.01 -0.51 4.01 4.82 3dzmB1 GLY 148 HA3 0.06 -0.02 0.39 -0.51 4.01 3.93 3dzmB1 ASP 149 H 0.08 0.60 0.30 -0.55 8.40 8.83 3dzmB1 ASP 149 HA 0.13 0.32 1.11 -0.75 4.63 5.43 3dzmB1 ASP 149 HB2 0.08 -0.01 -0.42 -0.04 2.71 2.32 3dzmB1 ASP 149 HB3 0.09 -0.05 -0.11 -0.04 2.70 2.59 3dzmB1 LEU 150 H 0.13 0.63 0.30 -0.55 8.37 8.88 3dzmB1 LEU 150 HA 0.11 0.41 1.12 -0.75 4.35 5.24 3dzmB1 LEU 150 HB2 0.06 -0.02 0.01 -0.04 1.64 1.65 3dzmB1 LEU 150 HB3 0.05 -0.03 0.20 -0.04 1.64 1.82 3dzmB1 LEU 150 HG 0.04 -0.00 -0.18 -0.04 1.64 1.46 3dzmB1 LEU 150 HD13 0.06 0.04 0.07 -0.04 0.93 1.06 3dzmB1 LEU 150 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3dzmB1 GLY 151 H 0.15 0.61 0.36 -0.55 8.43 9.00 3dzmB1 GLY 151 HA2 0.03 0.06 0.63 -0.51 4.01 4.22 3dzmB1 GLY 151 HA3 0.12 0.09 0.52 -0.51 4.01 4.22 3dzmB1 VAL 152 H 0.09 0.61 0.39 -0.55 8.24 8.78 3dzmB1 VAL 152 HA 0.16 0.26 1.04 -0.75 4.13 4.84 3dzmB1 VAL 152 HB 0.11 -0.04 -0.02 -0.04 2.12 2.14 3dzmB1 VAL 152 HG13 0.14 -0.01 0.07 -0.04 0.97 1.13 3dzmB1 VAL 152 HG23 0.33 0.02 -0.05 -0.04 0.95 1.21 3dzmB1 ASP 153 H 0.13 0.54 0.30 -0.55 8.40 8.83 3dzmB1 ASP 153 HA 0.00 0.18 1.20 -0.75 4.63 5.26 3dzmB1 ASP 153 HB2 0.01 -0.06 -0.11 -0.04 2.71 2.51 3dzmB1 ASP 153 HB3 -0.37 0.07 -0.11 -0.04 2.70 2.25 3dzmB1 TYR 154 H -0.28 0.83 0.44 -0.55 8.29 8.72 3dzmB1 TYR 154 HA -0.74 0.36 1.04 -0.75 4.56 4.47 3dzmB1 TYR 154 HB2 -1.28 -0.04 0.01 -0.04 3.06 1.71 3dzmB1 TYR 154 HB3 -0.71 -0.06 0.14 -0.04 2.98 2.31 3dzmB1 TYR 154 HD2 -2.10 -0.05 -0.15 -0.04 7.15 4.80 3dzmB1 TYR 154 HE2 -0.63 -0.07 -0.12 -0.04 6.85 5.99 3dzmB1 TYR 155 H -1.07 0.63 0.18 -0.55 8.29 7.49 3dzmB1 TYR 155 HA -0.55 0.16 1.11 -0.75 4.56 4.53 3dzmB1 TYR 155 HB2 -0.45 0.05 -0.27 -0.04 3.06 2.35 3dzmB1 TYR 155 HB3 -0.35 0.09 -0.15 -0.04 2.98 2.54 3dzmB1 TYR 155 HD2 -0.23 0.05 -0.46 -0.04 7.15 6.46 3dzmB1 TYR 155 HE2 -0.04 -0.03 -0.37 -0.04 6.85 6.37 3dzmB1 PHE 156 H -0.18 0.47 0.31 -0.55 8.34 8.39 3dzmB1 PHE 156 HA -0.15 0.01 0.58 -0.75 4.62 4.31 3dzmB1 PHE 156 HB2 -0.07 -0.01 0.13 -0.04 3.15 3.16 3dzmB1 PHE 156 HB3 -0.04 -0.00 0.10 -0.04 3.06 3.08 3dzmB1 PHE 156 HD2 0.02 0.09 -0.01 -0.04 7.28 7.34 3dzmB1 PHE 156 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 3dzmB1 PHE 156 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 3dzmB1 GLN 157 H 0.07 0.03 0.20 -0.55 8.47 8.23 3dzmB1 GLN 157 HA -0.08 0.11 0.39 -0.75 4.36 4.02 3dzmB1 GLN 157 HB2 0.05 -0.08 0.16 -0.04 2.15 2.24 3dzmB1 GLN 157 HB3 0.07 0.02 -0.08 -0.04 2.02 1.99 3dzmB1 GLN 157 HG2 0.20 0.05 0.03 -0.04 2.40 2.64 3dzmB1 GLN 157 HG3 0.06 0.05 0.08 -0.04 2.39 2.53 3dzmB1 GLN 157 HE21 0.15 -0.05 0.01 -0.04 6.97 7.04 3dzmB1 GLN 157 HE22 0.13 0.06 0.01 -0.04 7.69 7.85 3dzmB1 ALA 158 H -0.24 0.21 0.21 -0.55 8.40 8.03 3dzmB1 ALA 158 HA -0.13 0.11 0.92 -0.75 4.34 4.49 3dzmB1 ALA 158 HB3 -0.18 -0.02 0.14 -0.04 1.41 1.30 3dzmB1 CYS 159 H -0.11 0.07 0.24 -0.55 8.50 8.16 3dzmB1 CYS 159 HA 0.02 0.12 0.81 -0.75 4.58 4.77 3dzmB1 CYS 159 HB2 -0.04 -0.02 0.18 -0.04 2.97 3.05 3dzmB1 CYS 159 HB3 0.01 0.03 0.00 -0.04 2.97 2.98 3dzmB1 PHE 160 H 0.24 0.46 0.44 -0.55 8.34 8.93 3dzmB1 PHE 160 HA 0.02 0.40 0.99 -0.75 4.62 5.28 3dzmB1 PHE 160 HB2 0.01 -0.12 0.21 -0.04 3.15 3.21 3dzmB1 PHE 160 HB3 -0.03 -0.03 -0.01 -0.04 3.06 2.95 3dzmB1 PHE 160 HD2 -0.05 -0.04 -0.07 -0.04 7.28 7.08 3dzmB1 PHE 160 HE2 -0.46 -0.04 -0.11 -0.04 7.38 6.73 3dzmB1 PHE 160 HZ -0.26 0.08 -0.07 -0.04 7.32 7.03 3dzmB1 THR 161 H 0.14 0.67 0.36 -0.55 8.28 8.90 3dzmB1 THR 161 HA 0.08 0.21 1.30 -0.75 4.39 5.23 3dzmB1 THR 161 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 3dzmB1 THR 161 HG23 0.04 0.01 -0.16 -0.04 1.22 1.07 3dzmB1 ARG 162 H 0.04 0.48 0.30 -0.55 8.46 8.72 3dzmB1 ARG 162 HA -0.01 0.51 1.27 -0.75 4.34 5.35 3dzmB1 ARG 162 HB2 -0.01 -0.06 0.00 -0.04 1.90 1.78 3dzmB1 ARG 162 HB3 -0.01 -0.11 0.07 -0.04 1.80 1.71 3dzmB1 ARG 162 HG2 -0.06 0.31 0.03 -0.04 1.67 1.91 3dzmB1 ARG 162 HG3 -0.07 -0.06 -0.09 -0.04 1.67 1.41 3dzmB1 ARG 162 HD2 -0.04 -0.04 -0.26 -0.04 3.22 2.85 3dzmB1 ARG 162 HD3 -0.07 -0.02 -0.13 -0.04 3.22 2.97 3dzmB1 VAL 163 H -0.01 0.52 0.33 -0.55 8.24 8.53 3dzmB1 VAL 163 HA 0.00 0.34 1.20 -0.75 4.13 4.91 3dzmB1 VAL 163 HB 0.02 -0.04 0.15 -0.04 2.12 2.20 3dzmB1 VAL 163 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 3dzmB1 VAL 163 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.80 3dzmB1 GLU 164 H -0.01 0.48 0.30 -0.55 8.60 8.82 3dzmB1 GLU 164 HA -0.05 0.20 1.03 -0.75 4.29 4.71 3dzmB1 GLU 164 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 3dzmB1 GLU 164 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 3dzmB1 GLU 164 HG2 -0.02 0.07 -0.17 -0.04 2.34 2.18 3dzmB1 GLU 164 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 3dzmB1 GLU 165 H -0.04 0.47 0.40 -0.55 8.60 8.88 3dzmB1 GLU 165 HA -0.01 0.40 1.15 -0.75 4.29 5.09 3dzmB1 GLU 165 HB2 -0.01 0.00 -0.14 -0.04 2.09 1.91 3dzmB1 GLU 165 HB3 -0.01 -0.19 0.10 -0.04 1.99 1.85 3dzmB1 GLU 165 HG2 -0.00 0.08 -0.07 -0.04 2.34 2.31 3dzmB1 GLU 165 HG3 -0.00 0.05 -0.23 -0.04 2.34 2.12 3dzmB1 ASP 166 H 0.00 0.51 0.18 -0.55 8.40 8.54 3dzmB1 ASP 166 HA 0.01 0.15 0.77 -0.75 4.63 4.81 3dzmB1 ASP 166 HB2 0.01 -0.17 0.17 -0.04 2.71 2.68 3dzmB1 ASP 166 HB3 0.01 -0.18 0.15 -0.04 2.70 2.64 3dzmB1 ASP 167 H 0.02 0.15 0.31 -0.55 8.40 8.32 3dzmB1 ASP 167 HA 0.02 0.15 0.57 -0.75 4.63 4.61 3dzmB1 ASP 167 HB2 0.02 -0.11 0.24 -0.04 2.71 2.82 3dzmB1 ASP 167 HB3 0.02 0.03 -0.03 -0.04 2.70 2.67 3dzmB1 SER 168 H 0.01 0.04 -0.06 -0.55 8.46 7.90 3dzmB1 SER 168 HA 0.01 0.14 0.44 -0.75 4.49 4.32 3dzmB1 SER 168 HB2 0.01 -0.08 0.07 -0.04 3.95 3.90 3dzmB1 SER 168 HB3 0.01 0.05 0.06 -0.04 3.93 4.00 3dzmB1 GLY 169 H 0.01 0.17 -0.78 -0.55 8.43 7.29 3dzmB1 GLY 169 HA2 0.00 0.13 0.21 -0.51 4.01 3.83 3dzmB1 GLY 169 HA3 0.00 0.15 0.46 -0.51 4.01 4.11 3dzmB1 ASN 170 H 0.00 -0.06 -0.20 -0.55 8.53 7.72 3dzmB1 ASN 170 HA 0.00 0.10 0.54 -0.75 4.76 4.65 3dzmB1 ASN 170 HB2 0.00 -0.12 0.07 -0.04 2.88 2.80 3dzmB1 ASN 170 HB3 0.00 0.12 -0.02 -0.04 2.79 2.85 3dzmB1 ASN 170 HD21 0.01 0.05 -0.03 -0.04 7.03 7.01 3dzmB1 ASN 170 HD22 0.01 -0.09 0.00 -0.04 7.74 7.62 3dzmB1 LYS 171 H 0.00 0.13 0.25 -0.55 8.42 8.25 3dzmB1 LYS 171 HA -0.00 0.43 1.07 -0.75 4.32 5.07 3dzmB1 LYS 171 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 3dzmB1 LYS 171 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 3dzmB1 LYS 171 HG2 0.00 0.04 -0.06 -0.04 1.46 1.40 3dzmB1 LYS 171 HG3 -0.00 0.03 -0.14 -0.04 1.46 1.31 3dzmB1 LYS 171 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3dzmB1 LYS 171 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 3dzmB1 LYS 171 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3dzmB1 LYS 171 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 3dzmB1 SER 172 H -0.00 0.55 0.38 -0.55 8.46 8.84 3dzmB1 SER 172 HA 0.01 0.13 0.53 -0.75 4.49 4.40 3dzmB1 SER 172 HB2 0.01 -0.00 0.15 -0.04 3.95 4.06 3dzmB1 SER 172 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 3dzmB1 GLN 173 H 0.01 0.20 0.19 -0.55 8.47 8.32 3dzmB1 GLN 173 HA 0.01 0.41 1.24 -0.75 4.36 5.26 3dzmB1 GLN 173 HB2 0.01 0.00 -0.11 -0.04 2.15 2.02 3dzmB1 GLN 173 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 3dzmB1 GLN 173 HG2 0.02 -0.02 -0.28 -0.04 2.40 2.09 3dzmB1 GLN 173 HG3 0.02 0.11 0.03 -0.04 2.39 2.51 3dzmB1 GLN 173 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.88 3dzmB1 GLN 173 HE22 0.02 0.01 -0.07 -0.04 7.69 7.60 3dzmB1 SER 174 H 0.02 0.62 0.45 -0.55 8.46 9.00 3dzmB1 SER 174 HA 0.02 0.15 0.84 -0.75 4.49 4.74 3dzmB1 SER 174 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 3dzmB1 SER 174 HB3 0.01 0.03 0.07 -0.04 3.93 4.01 3dzmB1 SER 175 H 0.04 0.26 0.29 -0.55 8.46 8.50 3dzmB1 SER 175 HA 0.07 0.22 0.67 -0.75 4.49 4.70 3dzmB1 SER 175 HB2 0.07 0.06 0.15 -0.04 3.95 4.19 3dzmB1 SER 175 HB3 0.05 0.05 0.05 -0.04 3.93 4.03 3dzmB1 VAL 176 H 0.16 0.56 0.40 -0.55 8.24 8.81 3dzmB1 VAL 176 HA 0.11 0.07 0.72 -0.75 4.13 4.27 3dzmB1 VAL 176 HB 0.10 0.06 -0.10 -0.04 2.12 2.14 3dzmB1 VAL 176 HG13 0.20 0.02 -0.03 -0.04 0.97 1.12 3dzmB1 VAL 176 HG23 0.23 -0.01 -0.13 -0.04 0.95 0.99 3dzmB1 CYS 177 H 0.08 0.11 0.17 -0.55 8.50 8.31 3dzmB1 CYS 177 HA -0.00 0.25 0.98 -0.75 4.58 5.05 3dzmB1 CYS 177 HB2 -0.05 -0.03 -0.04 -0.04 2.97 2.80 3dzmB1 CYS 177 HB3 -0.10 0.15 0.09 -0.04 2.97 3.07 3dzmB1 PRO 178 HA -0.93 0.02 0.67 -0.51 4.44 3.69 3dzmB1 PRO 178 HB2 -0.27 0.04 -0.03 -0.04 2.28 1.97 3dzmB1 PRO 178 HB3 -0.63 0.04 0.04 -0.04 2.02 1.42 3dzmB1 PRO 178 HG2 -0.22 0.02 0.06 -0.04 2.03 1.85 3dzmB1 PRO 178 HG3 -0.25 0.18 -0.20 -0.04 2.03 1.72 3dzmB1 PRO 178 HD2 -0.22 0.02 0.01 -0.04 3.68 3.45 3dzmB1 PRO 178 HD3 -0.52 0.32 -0.25 -0.04 3.65 3.17 3dzmB1 GLY 179 H -0.09 0.15 -0.02 -0.55 8.43 7.92 3dzmB1 GLY 179 HA2 -0.17 0.02 0.50 -0.51 4.01 3.85 3dzmB1 GLY 179 HA3 -0.05 0.05 0.37 -0.51 4.01 3.88 3dzmB1 ASP 180 H -0.05 0.85 0.18 -0.55 8.40 8.84 3dzmB1 ASP 180 HA 0.02 0.13 0.67 -0.75 4.63 4.69 3dzmB1 ASP 180 HB2 0.11 -0.01 0.12 -0.04 2.71 2.89 3dzmB1 ASP 180 HB3 0.06 -0.12 0.19 -0.04 2.70 2.79 3dzmB1 SER 181 H 0.05 0.14 0.17 -0.55 8.46 8.27 3dzmB1 SER 181 HA 0.05 0.15 0.21 -0.75 4.49 4.14 3dzmB1 SER 181 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 3dzmB1 SER 181 HB3 0.04 -0.04 0.22 -0.04 3.93 4.11 3dzmB1 GLY 182 H 0.07 0.08 -0.02 -0.55 8.43 8.02 3dzmB1 GLY 182 HA2 0.04 0.16 0.36 -0.51 4.01 4.06 3dzmB1 GLY 182 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 3dzmB1 TYR 183 H 0.18 0.51 -0.63 -0.55 8.29 7.79 3dzmB1 TYR 183 HA 0.04 0.04 -0.04 -0.75 4.56 3.86 3dzmB1 TYR 183 HB2 0.05 -0.01 -0.05 -0.04 3.06 3.01 3dzmB1 TYR 183 HB3 0.04 0.05 0.06 -0.04 2.98 3.09 3dzmB1 TYR 183 HD2 0.10 -0.05 -0.34 -0.04 7.15 6.81 3dzmB1 TYR 183 HE2 0.10 0.10 -0.09 -0.04 6.85 6.91 3dzmB1 GLU 184 H 0.15 0.22 0.03 -0.55 8.60 8.44 3dzmB1 GLU 184 HA 0.02 0.10 0.43 -0.75 4.29 4.08 3dzmB1 GLU 184 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 3dzmB1 GLU 184 HB3 0.05 0.04 0.02 -0.04 1.99 2.07 3dzmB1 GLU 184 HG2 0.16 0.01 0.05 -0.04 2.34 2.52 3dzmB1 GLU 184 HG3 0.14 0.01 0.07 -0.04 2.34 2.52 3dzmB1 ASP 185 H -0.02 0.15 -0.48 -0.55 8.40 7.50 3dzmB1 ASP 185 HA 0.01 0.13 0.64 -0.75 4.63 4.66 3dzmB1 ASP 185 HB2 -0.01 0.07 0.09 -0.04 2.71 2.83 3dzmB1 ASP 185 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 3dzmB1 VAL 186 H -0.16 0.40 0.06 -0.55 8.24 8.00 3dzmB1 VAL 186 HA -0.27 -0.00 0.48 -0.75 4.13 3.58 3dzmB1 VAL 186 HB -0.38 0.10 0.11 -0.04 2.12 1.91 3dzmB1 VAL 186 HG13 -0.81 -0.00 -0.10 -0.04 0.97 0.02 3dzmB1 VAL 186 HG23 -0.13 0.01 0.03 -0.04 0.95 0.81 3dzmB1 ASN 187 H -0.38 0.48 -0.28 -0.55 8.53 7.80 3dzmB1 ASN 187 HA -0.35 0.08 0.33 -0.75 4.76 4.06 3dzmB1 ASN 187 HB2 -0.51 0.02 0.03 -0.04 2.88 2.38 3dzmB1 ASN 187 HB3 -0.12 0.01 -0.00 -0.04 2.79 2.64 3dzmB1 ASN 187 HD21 0.10 0.00 -0.02 -0.04 7.03 7.06 3dzmB1 ASN 187 HD22 0.11 -0.06 -0.04 -0.04 7.74 7.71 3dzmB1 LYS 188 H -0.14 0.25 -0.28 -0.55 8.42 7.69 3dzmB1 LYS 188 HA -0.02 0.05 0.53 -0.75 4.32 4.13 3dzmB1 LYS 188 HB2 0.01 0.11 0.24 -0.04 1.87 2.19 3dzmB1 LYS 188 HB3 0.16 -0.08 -0.05 -0.04 1.79 1.78 3dzmB1 LYS 188 HG2 0.07 -0.02 0.07 -0.04 1.46 1.53 3dzmB1 LYS 188 HG3 0.04 0.09 0.09 -0.04 1.46 1.64 3dzmB1 LYS 188 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 3dzmB1 LYS 188 HD3 0.15 -0.02 0.02 -0.04 1.68 1.79 3dzmB1 LYS 188 HE2 0.35 -0.01 -0.01 -0.04 2.99 3.28 3dzmB1 LYS 188 HE3 0.14 0.02 0.01 -0.04 2.99 3.13 3dzmB1 PHE 189 H -0.32 0.39 -0.08 -0.55 8.34 7.78 3dzmB1 PHE 189 HA -0.59 -0.03 0.58 -0.75 4.62 3.83 3dzmB1 PHE 189 HB2 -1.42 0.01 0.10 -0.04 3.15 1.80 3dzmB1 PHE 189 HB3 -0.60 0.06 0.18 -0.04 3.06 2.66 3dzmB1 PHE 189 HD2 -0.35 0.03 0.05 -0.04 7.28 6.97 3dzmB1 PHE 189 HE2 -0.29 -0.02 -0.12 -0.04 7.38 6.91 3dzmB1 PHE 189 HZ -1.04 -0.03 -0.08 -0.04 7.32 6.14 3dzmB1 VAL 190 H -0.43 0.73 0.07 -0.55 8.24 8.05 3dzmB1 VAL 190 HA -0.55 0.06 0.50 -0.75 4.13 3.39 3dzmB1 VAL 190 HB -0.73 0.04 0.04 -0.04 2.12 1.43 3dzmB1 VAL 190 HG13 -0.23 -0.01 -0.18 -0.04 0.97 0.51 3dzmB1 VAL 190 HG23 -0.63 -0.02 0.00 -0.04 0.95 0.25 3dzmB1 THR 191 H -0.23 0.63 0.06 -0.55 8.28 8.19 3dzmB1 THR 191 HA -0.17 0.24 0.69 -0.75 4.39 4.40 3dzmB1 THR 191 HB -0.07 -0.02 -0.03 -0.04 4.32 4.16 3dzmB1 THR 191 HG23 -0.06 0.00 -0.24 -0.04 1.22 0.88 3dzmB1 GLN 192 H -0.36 0.23 -0.24 -0.55 8.47 7.55 3dzmB1 GLN 192 HA -1.31 0.13 0.56 -0.75 4.36 2.99 3dzmB1 GLN 192 HB2 -1.29 -0.02 0.06 -0.04 2.15 0.85 3dzmB1 GLN 192 HB3 -0.81 -0.08 -0.08 -0.04 2.02 1.01 3dzmB1 GLN 192 HG2 -0.38 0.25 -0.42 -0.04 2.40 1.80 3dzmB1 GLN 192 HG3 -0.42 -0.07 -0.09 -0.04 2.39 1.77 3dzmB1 GLN 192 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.84 3dzmB1 GLN 192 HE22 -0.17 0.07 -0.13 -0.04 7.69 7.41 3dzmB1 PRO 193 HA -0.21 0.03 0.27 -0.51 4.44 4.03 3dzmB1 PRO 193 HB2 -0.63 -0.00 -0.08 -0.04 2.28 1.53 3dzmB1 PRO 193 HB3 -0.30 0.01 -0.12 -0.04 2.02 1.57 3dzmB1 PRO 193 HG2 -0.50 -0.02 -0.05 -0.04 2.03 1.41 3dzmB1 PRO 193 HG3 -0.25 0.09 -0.05 -0.04 2.03 1.78 3dzmB1 PRO 193 HD2 -0.42 0.06 0.13 -0.04 3.68 3.41 3dzmB1 PRO 193 HD3 -0.29 0.15 0.12 -0.04 3.65 3.59 3dzmB1 GLU 194 H -0.11 0.14 -0.01 -0.55 8.60 8.07 3dzmB1 GLU 194 HA -0.41 0.26 0.60 -0.75 4.29 3.99 3dzmB1 GLU 194 HB2 -0.11 0.12 0.01 -0.04 2.09 2.07 3dzmB1 GLU 194 HB3 0.00 -0.07 0.21 -0.04 1.99 2.09 3dzmB1 GLU 194 HG2 -0.11 -0.06 -0.06 -0.04 2.34 2.06 3dzmB1 GLU 194 HG3 -0.27 0.08 0.06 -0.04 2.34 2.17 3dzmB1 TRP 195 H 0.21 0.13 0.17 -0.55 7.97 7.92 3dzmB1 TRP 195 HA 0.04 0.34 1.06 -0.75 4.62 5.30 3dzmB1 TRP 195 HB2 0.03 -0.04 0.16 -0.04 3.23 3.34 3dzmB1 TRP 195 HB3 0.04 0.02 0.02 -0.04 3.23 3.27 3dzmB1 TRP 195 HD1 0.10 -0.01 0.03 -0.04 7.22 7.30 3dzmB1 TRP 195 HE1 0.08 -0.01 -0.02 -0.04 10.20 10.21 3dzmB1 TRP 195 HE3 0.06 0.08 -0.05 -0.04 7.59 7.63 3dzmB1 TRP 195 HZ2 -0.27 -0.02 -0.03 -0.04 7.44 7.09 3dzmB1 TRP 195 HZ3 -0.02 -0.00 -0.11 -0.04 7.13 6.96 3dzmB1 TRP 195 HH2 -0.16 -0.01 -0.05 -0.04 7.19 6.93 3dzmB1 VAL 196 H 0.13 0.74 0.26 -0.55 8.24 8.82 3dzmB1 VAL 196 HA -0.01 0.15 0.84 -0.75 4.13 4.35 3dzmB1 VAL 196 HB -0.19 -0.08 -0.09 -0.04 2.12 1.72 3dzmB1 VAL 196 HG13 -0.81 0.05 -0.28 -0.04 0.97 -0.10 3dzmB1 VAL 196 HG23 -0.09 0.04 -0.34 -0.04 0.95 0.52 3dzmB1 LEU 197 H 0.08 0.13 0.11 -0.55 8.37 8.14 3dzmB1 LEU 197 HA 0.13 0.22 0.96 -0.75 4.35 4.90 3dzmB1 LEU 197 HB2 0.11 0.01 0.04 -0.04 1.64 1.75 3dzmB1 LEU 197 HB3 0.23 -0.08 0.11 -0.04 1.64 1.86 3dzmB1 LEU 197 HG 0.17 0.06 -0.34 -0.04 1.64 1.48 3dzmB1 LEU 197 HD13 0.06 0.03 0.01 -0.04 0.93 0.99 3dzmB1 LEU 197 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 3dzmB1 LYS 198 H 0.17 0.91 0.37 -0.55 8.42 9.32 3dzmB1 LYS 198 HA 0.29 0.34 1.07 -0.75 4.32 5.27 3dzmB1 LYS 198 HB2 0.53 -0.00 -0.21 -0.04 1.87 2.14 3dzmB1 LYS 198 HB3 0.26 -0.03 -0.08 -0.04 1.79 1.90 3dzmB1 LYS 198 HG2 0.19 0.07 -0.60 -0.04 1.46 1.08 3dzmB1 LYS 198 HG3 0.20 0.03 -0.26 -0.04 1.46 1.39 3dzmB1 LYS 198 HD2 0.24 -0.10 -0.31 -0.04 1.69 1.48 3dzmB1 LYS 198 HD3 0.17 -0.01 -0.41 -0.04 1.68 1.39 3dzmB1 LYS 198 HE2 0.05 0.01 -0.33 -0.04 2.99 2.68 3dzmB1 LYS 198 HE3 0.24 0.01 -0.31 -0.04 2.99 2.89 3dzmB1 LEU 199 H 0.26 0.70 0.26 -0.55 8.37 9.04 3dzmB1 LEU 199 HA 0.14 0.34 1.01 -0.75 4.35 5.08 3dzmB1 LEU 199 HB2 0.12 -0.01 -0.05 -0.04 1.64 1.66 3dzmB1 LEU 199 HB3 0.17 -0.13 0.22 -0.04 1.64 1.86 3dzmB1 LEU 199 HG 0.10 0.06 -0.11 -0.04 1.64 1.65 3dzmB1 LEU 199 HD13 0.07 0.02 0.06 -0.04 0.93 1.04 3dzmB1 LEU 199 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 3dzmB1 ARG 200 H 0.12 0.67 0.32 -0.55 8.46 9.01 3dzmB1 ARG 200 HA 0.13 0.24 1.08 -0.75 4.34 5.04 3dzmB1 ARG 200 HB2 0.09 -0.06 -0.18 -0.04 1.90 1.71 3dzmB1 ARG 200 HB3 0.09 0.01 -0.25 -0.04 1.80 1.60 3dzmB1 ARG 200 HG2 0.13 0.05 -0.57 -0.04 1.67 1.24 3dzmB1 ARG 200 HG3 0.12 -0.04 -0.53 -0.04 1.67 1.18 3dzmB1 ARG 200 HD2 0.04 -0.04 -0.37 -0.04 3.22 2.81 3dzmB1 ARG 200 HD3 0.07 0.02 -0.54 -0.04 3.22 2.72 3dzmB1 LEU 201 H 0.09 0.56 0.44 -0.55 8.37 8.92 3dzmB1 LEU 201 HA 0.06 0.27 1.10 -0.75 4.35 5.03 3dzmB1 LEU 201 HB2 0.06 -0.03 0.19 -0.04 1.64 1.82 3dzmB1 LEU 201 HB3 0.05 0.04 0.19 -0.04 1.64 1.88 3dzmB1 LEU 201 HG 0.07 -0.08 -0.14 -0.04 1.64 1.46 3dzmB1 LEU 201 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 3dzmB1 LEU 201 HD23 0.05 0.02 0.09 -0.04 0.89 1.01 3dzmB1 GLY 202 H 0.06 0.62 0.43 -0.55 8.43 8.99 3dzmB1 GLY 202 HA2 0.05 0.04 0.72 -0.51 4.01 4.32 3dzmB1 GLY 202 HA3 0.05 0.13 0.51 -0.51 4.01 4.20 3dzmB1 ALA 203 H 0.05 0.50 0.43 -0.55 8.40 8.83 3dzmB1 ALA 203 HA 0.07 0.18 1.18 -0.75 4.34 5.02 3dzmB1 ALA 203 HB3 0.07 0.01 0.07 -0.04 1.41 1.51 3dzmB1 ALA 204 H 0.08 0.60 0.32 -0.55 8.40 8.85 3dzmB1 ALA 204 HA 0.11 0.28 1.19 -0.75 4.34 5.16 3dzmB1 ALA 204 HB3 0.06 -0.03 -0.08 -0.04 1.41 1.32 3dzmB1 TYR 205 H 0.23 0.75 0.36 -0.55 8.29 9.07 3dzmB1 TYR 205 HA 0.06 0.39 1.09 -0.75 4.56 5.35 3dzmB1 TYR 205 HB2 0.05 -0.03 0.01 -0.04 3.06 3.05 3dzmB1 TYR 205 HB3 0.09 -0.06 0.20 -0.04 2.98 3.17 3dzmB1 TYR 205 HD2 0.10 -0.07 -0.08 -0.04 7.15 7.05 3dzmB1 TYR 205 HE2 0.07 -0.07 -0.01 -0.04 6.85 6.80 3dzmB1 ARG 206 H -0.37 0.35 0.26 -0.55 8.46 8.15 3dzmB1 ARG 206 HA -0.05 0.18 0.92 -0.75 4.34 4.64 3dzmB1 ARG 206 HB2 -0.14 -0.07 0.10 -0.04 1.90 1.75 3dzmB1 ARG 206 HB3 -0.19 -0.04 0.12 -0.04 1.80 1.65 3dzmB1 ARG 206 HG2 -0.13 0.03 0.05 -0.04 1.67 1.57 3dzmB1 ARG 206 HG3 -0.11 0.10 -0.08 -0.04 1.67 1.54 3dzmB1 ARG 206 HD2 -0.11 -0.02 -0.07 -0.04 3.22 2.98 3dzmB1 ARG 206 HD3 -0.09 -0.04 -0.08 -0.04 3.22 2.97 3dzmB1 PHE 207 H -0.16 0.68 0.32 -0.55 8.34 8.62 3dzmB1 PHE 207 HA 0.02 0.21 0.75 -0.75 4.62 4.84 3dzmB1 PHE 207 HB2 0.14 -0.00 0.05 -0.04 3.15 3.29 3dzmB1 PHE 207 HB3 0.24 0.03 -0.18 -0.04 3.06 3.11 3dzmB1 PHE 207 HD2 0.09 -0.03 0.00 -0.04 7.28 7.30 3dzmB1 PHE 207 HE2 0.02 0.01 -0.18 -0.04 7.38 7.19 3dzmB1 PHE 207 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20