============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 9 1.000 8.490 13.350 -14.395 -99.200 -91.000 PHE 18 1.000 6.785 6.246 -37.411 -99.200 -91.000 PHE 30 1.000 9.413 1.709 -18.845 -99.200 -91.000 TYR 37 0.840 13.553 1.122 -14.028 -99.200 -91.000 PHE 39 1.000 2.970 1.069 -8.470 -99.200 -91.000 PHE 46 1.000 1.757 13.681 -26.390 -99.200 -91.000 TYR 50 0.840 -2.223 21.386 -33.611 -99.200 -91.000 PHE 54 1.000 0.726 8.448 -26.630 -99.200 -91.000 HIS 56 0.900 -7.191 2.628 -29.814 -99.200 -91.000 PHE 75 1.000 -4.533 9.070 -24.687 -99.200 -91.000 TYR 84 0.840 -8.262 6.550 -19.976 -99.200 -91.000 PHE 96 1.000 -4.342 15.873 -15.145 -99.200 -91.000 PHE 98 1.000 2.112 21.717 -8.543 -99.200 -91.000 TYR 109 0.840 8.146 14.892 -9.204 -99.200 -91.000 HIS 116 0.900 10.715 8.568 -28.165 -99.200 -91.000 HIS 144 0.900 13.323 19.682 -36.067 -99.200 -91.000 PHE 152 1.000 22.219 14.895 -26.642 -99.200 -91.000 TYR 157 0.840 28.656 5.841 -31.042 -99.200 -91.000 TRP 159 1.040 24.332 9.547 -21.347 -99.200 -91.000 TRP6 159 1.020 24.702 11.669 -20.294 -99.200 -91.000 PHE 183 1.000 26.637 24.387 -21.364 -99.200 -91.000 HIS 187 0.900 20.389 26.529 -24.334 -99.200 -91.000 PHE 191 1.000 18.088 30.933 -29.099 -99.200 -91.000 TYR 200 0.840 5.231 37.452 -34.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzcA9 GLY 24 H 0.06 0.04 0.05 -0.55 8.43 8.04 2jzcA9 GLY 24 HA2 0.02 -0.04 0.10 -0.51 4.01 3.57 2jzcA9 GLY 24 HA3 0.02 -0.16 0.20 -0.51 4.01 3.56 2jzcA9 ILE 25 H 0.02 0.08 0.09 -0.55 8.25 7.89 2jzcA9 ILE 25 HA 0.02 0.10 0.42 -0.75 4.18 3.96 2jzcA9 ILE 25 HB 0.04 -0.05 0.12 -0.04 1.89 1.96 2jzcA9 ILE 25 HG12 0.02 0.03 0.04 -0.04 1.49 1.53 2jzcA9 ILE 25 HG13 0.02 -0.08 0.11 -0.04 1.21 1.22 2jzcA9 ILE 25 HG23 0.02 0.02 -0.03 -0.04 0.93 0.90 2jzcA9 ILE 25 HD13 0.03 0.01 0.03 -0.04 0.88 0.90 2jzcA9 ILE 26 H 0.04 -0.17 -0.01 -0.55 8.25 7.56 2jzcA9 ILE 26 HA 0.03 0.21 0.71 -0.75 4.18 4.38 2jzcA9 ILE 26 HB 0.08 0.04 0.01 -0.04 1.89 1.98 2jzcA9 ILE 26 HG12 0.04 0.11 -0.15 -0.04 1.49 1.44 2jzcA9 ILE 26 HG13 0.05 -0.19 -0.33 -0.04 1.21 0.69 2jzcA9 ILE 26 HG23 0.05 0.02 0.07 -0.04 0.93 1.03 2jzcA9 ILE 26 HD13 0.05 0.00 -0.02 -0.04 0.88 0.87 2jzcA9 GLU 27 H 0.02 -0.28 -0.01 -0.55 8.60 7.79 2jzcA9 GLU 27 HA -0.05 0.15 0.44 -0.75 4.29 4.08 2jzcA9 GLU 27 HB2 -0.04 -0.06 0.12 -0.04 2.09 2.07 2jzcA9 GLU 27 HB3 -0.13 -0.01 -0.16 -0.04 1.99 1.65 2jzcA9 GLU 27 HG2 -0.19 0.25 0.11 -0.04 2.34 2.46 2jzcA9 GLU 27 HG3 -0.01 -0.23 0.11 -0.04 2.34 2.17 2jzcA9 GLU 28 H 0.01 0.34 0.26 -0.55 8.60 8.66 2jzcA9 GLU 28 HA 0.08 0.13 0.58 -0.75 4.29 4.32 2jzcA9 GLU 28 HB2 0.04 -0.06 0.20 -0.04 2.09 2.23 2jzcA9 GLU 28 HB3 0.05 0.00 0.00 -0.04 1.99 2.01 2jzcA9 GLU 28 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 2jzcA9 GLU 28 HG3 0.03 0.19 -0.16 -0.04 2.34 2.36 2jzcA9 LYS 29 H 0.03 0.14 0.09 -0.55 8.42 8.13 2jzcA9 LYS 29 HA 0.06 0.05 0.48 -0.75 4.32 4.16 2jzcA9 LYS 29 HB2 0.03 0.03 0.15 -0.04 1.87 2.04 2jzcA9 LYS 29 HB3 0.02 -0.00 -0.08 -0.04 1.79 1.69 2jzcA9 LYS 29 HG2 0.06 0.05 0.02 -0.04 1.46 1.54 2jzcA9 LYS 29 HG3 0.05 0.04 -0.00 -0.04 1.46 1.51 2jzcA9 LYS 29 HD2 0.06 -0.06 -0.12 -0.04 1.69 1.52 2jzcA9 LYS 29 HD3 0.04 0.00 0.08 -0.04 1.68 1.77 2jzcA9 LYS 29 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2jzcA9 LYS 29 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 2jzcA9 ALA 30 H -0.02 0.18 0.20 -0.55 8.40 8.22 2jzcA9 ALA 30 HA -0.31 0.10 0.76 -0.75 4.34 4.14 2jzcA9 ALA 30 HB3 -0.63 -0.00 -0.07 -0.04 1.41 0.66 2jzcA9 LEU 31 H -0.32 0.40 0.23 -0.55 8.37 8.13 2jzcA9 LEU 31 HA -0.12 0.30 0.71 -0.75 4.35 4.48 2jzcA9 LEU 31 HB2 -0.19 -0.00 0.19 -0.04 1.64 1.60 2jzcA9 LEU 31 HB3 -0.16 -0.04 -0.08 -0.04 1.64 1.32 2jzcA9 LEU 31 HG -0.12 0.04 -0.17 -0.04 1.64 1.35 2jzcA9 LEU 31 HD13 -0.19 -0.01 -0.24 -0.04 0.93 0.45 2jzcA9 LEU 31 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.50 2jzcA9 PHE 32 H 0.14 0.59 0.37 -0.55 8.34 8.89 2jzcA9 PHE 32 HA -0.14 0.10 0.70 -0.75 4.62 4.52 2jzcA9 PHE 32 HB2 -0.08 -0.06 0.19 -0.04 3.15 3.17 2jzcA9 PHE 32 HB3 -0.10 -0.04 -0.04 -0.04 3.06 2.85 2jzcA9 PHE 32 HD2 -0.12 0.14 0.05 -0.04 7.28 7.31 2jzcA9 PHE 32 HE2 -0.21 -0.01 -0.01 -0.04 7.38 7.10 2jzcA9 PHE 32 HZ -1.11 0.04 -0.06 -0.04 7.32 6.16 2jzcA9 VAL 33 H -0.08 0.75 0.38 -0.55 8.24 8.74 2jzcA9 VAL 33 HA -0.02 0.26 1.02 -0.75 4.13 4.64 2jzcA9 VAL 33 HB -0.15 0.04 -0.08 -0.04 2.12 1.89 2jzcA9 VAL 33 HG13 -0.14 0.01 0.05 -0.04 0.97 0.84 2jzcA9 VAL 33 HG23 0.02 -0.04 -0.14 -0.04 0.95 0.76 2jzcA9 THR 34 H 0.05 0.57 0.31 -0.55 8.28 8.65 2jzcA9 THR 34 HA -0.14 0.23 0.84 -0.75 4.39 4.56 2jzcA9 THR 34 HB -0.07 0.12 -0.27 -0.04 4.32 4.05 2jzcA9 THR 34 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.12 2jzcA9 CYS 35 H 0.08 0.37 0.27 -0.55 8.50 8.67 2jzcA9 CYS 35 HA 0.05 0.03 0.65 -0.75 4.58 4.56 2jzcA9 CYS 35 HB2 0.34 0.13 0.04 -0.04 2.97 3.44 2jzcA9 CYS 35 HB3 0.05 0.01 0.04 -0.04 2.97 3.02 2jzcA9 GLY 36 H 0.21 0.09 0.08 -0.55 8.43 8.26 2jzcA9 GLY 36 HA2 0.13 -0.14 0.41 -0.51 4.01 3.91 2jzcA9 GLY 36 HA3 0.11 0.08 0.62 -0.51 4.01 4.32 2jzcA9 ALA 37 H 0.10 0.14 0.14 -0.55 8.40 8.23 2jzcA9 ALA 37 HA 0.07 0.05 0.39 -0.75 4.34 4.10 2jzcA9 ALA 37 HB3 0.06 -0.01 0.17 -0.04 1.41 1.59 2jzcA9 THR 38 H 0.03 0.04 0.12 -0.55 8.28 7.92 2jzcA9 THR 38 HA -0.05 0.05 0.30 -0.75 4.39 3.92 2jzcA9 THR 38 HB 0.00 0.08 0.11 -0.04 4.32 4.47 2jzcA9 THR 38 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.17 2jzcA9 VAL 39 H -0.06 0.13 0.02 -0.55 8.24 7.78 2jzcA9 VAL 39 HA 0.04 0.21 0.71 -0.75 4.13 4.33 2jzcA9 VAL 39 HB 0.05 -0.14 0.19 -0.04 2.12 2.19 2jzcA9 VAL 39 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.96 2jzcA9 VAL 39 HG23 0.10 0.07 -0.27 -0.04 0.95 0.81 2jzcA9 PRO 40 HA -0.25 0.16 0.55 -0.51 4.44 4.40 2jzcA9 PRO 40 HB2 -0.60 0.09 0.16 -0.04 2.28 1.89 2jzcA9 PRO 40 HB3 -0.22 0.05 0.09 -0.04 2.02 1.90 2jzcA9 PRO 40 HG2 -0.15 0.03 -0.01 -0.04 2.03 1.86 2jzcA9 PRO 40 HG3 -0.06 0.03 0.02 -0.04 2.03 1.98 2jzcA9 PRO 40 HD2 0.12 0.13 0.05 -0.04 3.68 3.94 2jzcA9 PRO 40 HD3 -0.01 0.08 -0.22 -0.04 3.65 3.46 2jzcA9 PHE 41 H -0.02 0.03 -0.80 -0.55 8.34 7.00 2jzcA9 PHE 41 HA -0.05 0.22 0.72 -0.75 4.62 4.76 2jzcA9 PHE 41 HB2 -0.04 0.01 0.08 -0.04 3.15 3.16 2jzcA9 PHE 41 HB3 -0.03 -0.07 0.16 -0.04 3.06 3.08 2jzcA9 PHE 41 HD2 -0.02 -0.05 -0.03 -0.04 7.28 7.14 2jzcA9 PHE 41 HE2 -0.01 -0.05 -0.00 -0.04 7.38 7.28 2jzcA9 PHE 41 HZ -0.01 0.06 -0.02 -0.04 7.32 7.31 2jzcA9 PRO 42 HA -0.21 0.10 0.44 -0.51 4.44 4.26 2jzcA9 PRO 42 HB2 -0.28 0.02 0.05 -0.04 2.28 2.03 2jzcA9 PRO 42 HB3 -0.23 -0.03 0.17 -0.04 2.02 1.89 2jzcA9 PRO 42 HG2 -0.12 0.09 0.02 -0.04 2.03 1.98 2jzcA9 PRO 42 HG3 -0.14 0.09 0.06 -0.04 2.03 1.99 2jzcA9 PRO 42 HD2 -0.12 0.23 -0.02 -0.04 3.68 3.73 2jzcA9 PRO 42 HD3 -0.13 0.24 -0.05 -0.04 3.65 3.67 2jzcA9 LYS 43 H -0.01 0.13 -0.34 -0.55 8.42 7.64 2jzcA9 LYS 43 HA -0.06 0.15 0.51 -0.75 4.32 4.17 2jzcA9 LYS 43 HB2 0.04 -0.00 0.02 -0.04 1.87 1.89 2jzcA9 LYS 43 HB3 0.00 0.08 0.00 -0.04 1.79 1.84 2jzcA9 LYS 43 HG2 -0.03 0.04 -0.03 -0.04 1.46 1.40 2jzcA9 LYS 43 HG3 -0.04 -0.09 -0.01 -0.04 1.46 1.28 2jzcA9 LYS 43 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2jzcA9 LYS 43 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 2jzcA9 LYS 43 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 2jzcA9 LYS 43 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 2jzcA9 LEU 44 H 0.06 0.10 -0.26 -0.55 8.37 7.73 2jzcA9 LEU 44 HA 0.02 0.16 0.50 -0.75 4.35 4.28 2jzcA9 LEU 44 HB2 0.04 -0.03 0.09 -0.04 1.64 1.70 2jzcA9 LEU 44 HB3 0.05 0.06 0.10 -0.04 1.64 1.81 2jzcA9 LEU 44 HG 0.03 0.03 -0.03 -0.04 1.64 1.63 2jzcA9 LEU 44 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 2jzcA9 LEU 44 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 2jzcA9 VAL 45 H 0.00 0.29 -0.10 -0.55 8.24 7.88 2jzcA9 VAL 45 HA 0.08 0.11 0.34 -0.75 4.13 3.91 2jzcA9 VAL 45 HB -0.09 0.03 0.01 -0.04 2.12 2.03 2jzcA9 VAL 45 HG13 0.19 0.01 -0.08 -0.04 0.97 1.05 2jzcA9 VAL 45 HG23 -0.01 0.05 0.03 -0.04 0.95 0.97 2jzcA9 SER 46 H -0.06 0.17 -0.68 -0.55 8.46 7.34 2jzcA9 SER 46 HA -0.06 0.05 0.20 -0.75 4.49 3.93 2jzcA9 SER 46 HB2 -0.05 -0.02 -0.04 -0.04 3.95 3.80 2jzcA9 SER 46 HB3 -0.09 0.09 0.10 -0.04 3.93 3.99 2jzcA9 CYS 47 H 0.02 0.37 -0.48 -0.55 8.50 7.86 2jzcA9 CYS 47 HA 0.05 -0.06 0.27 -0.75 4.58 4.09 2jzcA9 CYS 47 HB2 0.04 0.03 0.11 -0.04 2.97 3.11 2jzcA9 CYS 47 HB3 0.06 0.11 0.00 -0.04 2.97 3.10 2jzcA9 VAL 48 H 0.03 0.48 -0.65 -0.55 8.24 7.55 2jzcA9 VAL 48 HA 0.04 0.10 0.60 -0.75 4.13 4.12 2jzcA9 VAL 48 HB -0.06 0.10 0.00 -0.04 2.12 2.12 2jzcA9 VAL 48 HG13 -0.53 -0.00 -0.06 -0.04 0.97 0.34 2jzcA9 VAL 48 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.83 2jzcA9 LEU 49 H -0.01 0.26 -0.08 -0.55 8.37 8.00 2jzcA9 LEU 49 HA -0.02 0.20 0.73 -0.75 4.35 4.51 2jzcA9 LEU 49 HB2 0.02 -0.02 -0.11 -0.04 1.64 1.49 2jzcA9 LEU 49 HB3 0.02 -0.10 0.02 -0.04 1.64 1.54 2jzcA9 LEU 49 HG -0.01 0.10 -0.05 -0.04 1.64 1.64 2jzcA9 LEU 49 HD13 0.20 -0.03 -0.09 -0.04 0.93 0.97 2jzcA9 LEU 49 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2jzcA9 SER 50 H 0.07 0.11 -0.25 -0.55 8.46 7.84 2jzcA9 SER 50 HA 0.02 0.20 0.70 -0.75 4.49 4.66 2jzcA9 SER 50 HB2 0.01 -0.02 -0.22 -0.04 3.95 3.68 2jzcA9 SER 50 HB3 0.05 -0.02 -0.04 -0.04 3.93 3.88 2jzcA9 ASP 51 H 0.04 0.18 0.11 -0.55 8.40 8.17 2jzcA9 ASP 51 HA 0.05 0.15 0.43 -0.75 4.63 4.51 2jzcA9 ASP 51 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 2jzcA9 ASP 51 HB3 0.03 0.06 0.02 -0.04 2.70 2.77 2jzcA9 GLU 52 H 0.06 0.04 -0.17 -0.55 8.60 7.99 2jzcA9 GLU 52 HA 0.04 0.10 0.38 -0.75 4.29 4.05 2jzcA9 GLU 52 HB2 0.10 0.13 0.10 -0.04 2.09 2.38 2jzcA9 GLU 52 HB3 0.06 0.05 -0.00 -0.04 1.99 2.07 2jzcA9 GLU 52 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 2jzcA9 GLU 52 HG3 0.04 -0.11 0.06 -0.04 2.34 2.29 2jzcA9 PHE 53 H 0.21 0.11 -0.29 -0.55 8.34 7.81 2jzcA9 PHE 53 HA 0.04 0.08 0.42 -0.75 4.62 4.41 2jzcA9 PHE 53 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.08 2jzcA9 PHE 53 HB3 0.01 0.08 -0.12 -0.04 3.06 2.99 2jzcA9 PHE 53 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 2jzcA9 PHE 53 HE2 -0.12 -0.02 -0.06 -0.04 7.38 7.15 2jzcA9 PHE 53 HZ -0.25 0.02 -0.07 -0.04 7.32 6.97 2jzcA9 CYS 54 H 0.17 0.27 -0.35 -0.55 8.50 8.04 2jzcA9 CYS 54 HA 0.15 0.07 0.32 -0.75 4.58 4.36 2jzcA9 CYS 54 HB2 0.10 0.14 0.03 -0.04 2.97 3.19 2jzcA9 CYS 54 HB3 0.07 0.03 0.07 -0.04 2.97 3.10 2jzcA9 GLN 55 H 0.05 0.46 -0.28 -0.55 8.47 8.15 2jzcA9 GLN 55 HA 0.03 0.07 0.49 -0.75 4.36 4.20 2jzcA9 GLN 55 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 2jzcA9 GLN 55 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2jzcA9 GLN 55 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.32 2jzcA9 GLN 55 HG3 -0.00 0.00 -0.12 -0.04 2.39 2.22 2jzcA9 GLN 55 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 2jzcA9 GLN 55 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2jzcA9 GLU 56 H -0.03 0.37 -0.13 -0.55 8.60 8.26 2jzcA9 GLU 56 HA -0.05 0.04 0.45 -0.75 4.29 3.97 2jzcA9 GLU 56 HB2 -0.29 0.05 0.13 -0.04 2.09 1.94 2jzcA9 GLU 56 HB3 -0.13 -0.02 0.03 -0.04 1.99 1.83 2jzcA9 GLU 56 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.23 2jzcA9 GLU 56 HG3 -0.05 0.11 0.11 -0.04 2.34 2.48 2jzcA9 LEU 57 H -0.02 0.54 -0.39 -0.55 8.37 7.95 2jzcA9 LEU 57 HA 0.07 0.01 0.37 -0.75 4.35 4.04 2jzcA9 LEU 57 HB2 0.16 0.07 0.04 -0.04 1.64 1.87 2jzcA9 LEU 57 HB3 0.13 0.23 0.14 -0.04 1.64 2.11 2jzcA9 LEU 57 HG 0.12 -0.10 -0.19 -0.04 1.64 1.43 2jzcA9 LEU 57 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 2jzcA9 LEU 57 HD23 0.07 0.03 -0.05 -0.04 0.89 0.90 2jzcA9 ILE 58 H 0.08 0.38 -0.24 -0.55 8.25 7.92 2jzcA9 ILE 58 HA 0.16 -0.07 0.43 -0.75 4.18 3.94 2jzcA9 ILE 58 HB 0.04 0.21 0.15 -0.04 1.89 2.25 2jzcA9 ILE 58 HG12 0.02 -0.02 0.07 -0.04 1.49 1.51 2jzcA9 ILE 58 HG13 0.06 -0.02 0.07 -0.04 1.21 1.28 2jzcA9 ILE 58 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2jzcA9 ILE 58 HD13 0.13 0.01 0.12 -0.04 0.88 1.10 2jzcA9 GLN 59 H 0.02 0.24 -0.54 -0.55 8.47 7.64 2jzcA9 GLN 59 HA -0.05 0.02 0.39 -0.75 4.36 3.97 2jzcA9 GLN 59 HB2 -0.08 -0.06 0.16 -0.04 2.15 2.12 2jzcA9 GLN 59 HB3 -0.22 0.10 0.07 -0.04 2.02 1.93 2jzcA9 GLN 59 HG2 -0.09 -0.04 0.06 -0.04 2.40 2.29 2jzcA9 GLN 59 HG3 -0.14 -0.05 0.02 -0.04 2.39 2.17 2jzcA9 GLN 59 HE21 -0.40 -0.02 -0.10 -0.04 6.97 6.41 2jzcA9 GLN 59 HE22 -0.29 0.01 -0.08 -0.04 7.69 7.29 2jzcA9 TYR 60 H 0.15 0.37 -0.24 -0.55 8.29 8.01 2jzcA9 TYR 60 HA -0.02 0.06 0.47 -0.75 4.56 4.31 2jzcA9 TYR 60 HB2 -0.03 0.10 0.13 -0.04 3.06 3.22 2jzcA9 TYR 60 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.90 2jzcA9 TYR 60 HD2 -0.09 0.08 -0.02 -0.04 7.15 7.08 2jzcA9 TYR 60 HE2 -0.16 -0.02 -0.09 -0.04 6.85 6.54 2jzcA9 GLY 61 H 0.11 0.18 -0.46 -0.55 8.43 7.71 2jzcA9 GLY 61 HA2 0.08 0.05 0.25 -0.51 4.01 3.88 2jzcA9 GLY 61 HA3 0.08 0.13 0.73 -0.51 4.01 4.44 2jzcA9 PHE 62 H 0.18 0.10 0.06 -0.55 8.34 8.14 2jzcA9 PHE 62 HA 0.03 -0.08 0.20 -0.75 4.62 4.02 2jzcA9 PHE 62 HB2 0.02 -0.04 0.01 -0.04 3.15 3.10 2jzcA9 PHE 62 HB3 0.01 0.09 -0.08 -0.04 3.06 3.04 2jzcA9 PHE 62 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 2jzcA9 PHE 62 HE2 0.01 -0.12 -0.21 -0.04 7.38 7.01 2jzcA9 PHE 62 HZ 0.00 -0.07 -0.05 -0.04 7.32 7.17 2jzcA9 VAL 63 H -0.24 0.01 -0.13 -0.55 8.24 7.33 2jzcA9 VAL 63 HA -0.23 0.16 0.79 -0.75 4.13 4.09 2jzcA9 VAL 63 HB -0.17 0.07 0.00 -0.04 2.12 1.99 2jzcA9 VAL 63 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 2jzcA9 VAL 63 HG23 -0.10 -0.01 0.01 -0.04 0.95 0.81 2jzcA9 ARG 64 H -0.26 0.31 0.18 -0.55 8.46 8.14 2jzcA9 ARG 64 HA -0.30 0.01 0.48 -0.75 4.34 3.77 2jzcA9 ARG 64 HB2 -0.26 0.20 -0.23 -0.04 1.90 1.57 2jzcA9 ARG 64 HB3 -0.33 -0.01 -0.19 -0.04 1.80 1.23 2jzcA9 ARG 64 HG2 -0.31 -0.02 -0.33 -0.04 1.67 0.97 2jzcA9 ARG 64 HG3 -0.21 -0.04 0.03 -0.04 1.67 1.40 2jzcA9 ARG 64 HD2 -0.27 0.02 -0.14 -0.04 3.22 2.79 2jzcA9 ARG 64 HD3 -0.20 -0.02 -0.11 -0.04 3.22 2.85 2jzcA9 LEU 65 H -0.21 0.20 0.14 -0.55 8.37 7.94 2jzcA9 LEU 65 HA -0.30 0.30 0.93 -0.75 4.35 4.52 2jzcA9 LEU 65 HB2 -0.12 -0.05 -0.04 -0.04 1.64 1.39 2jzcA9 LEU 65 HB3 -0.11 0.12 0.20 -0.04 1.64 1.81 2jzcA9 LEU 65 HG -0.21 0.04 -0.10 -0.04 1.64 1.32 2jzcA9 LEU 65 HD13 -0.35 0.02 0.03 -0.04 0.93 0.60 2jzcA9 LEU 65 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 2jzcA9 ILE 66 H -0.38 0.38 0.13 -0.55 8.25 7.84 2jzcA9 ILE 66 HA -0.18 0.10 0.89 -0.75 4.18 4.23 2jzcA9 ILE 66 HB -0.23 -0.08 0.03 -0.04 1.89 1.57 2jzcA9 ILE 66 HG12 -0.20 0.03 -0.13 -0.04 1.49 1.15 2jzcA9 ILE 66 HG13 -0.27 0.02 -0.25 -0.04 1.21 0.67 2jzcA9 ILE 66 HG23 -0.04 0.03 -0.19 -0.04 0.93 0.69 2jzcA9 ILE 66 HD13 -1.00 -0.02 -0.33 -0.04 0.88 -0.51 2jzcA9 ILE 67 H -0.14 0.34 0.27 -0.55 8.25 8.18 2jzcA9 ILE 67 HA -0.20 0.36 1.04 -0.75 4.18 4.62 2jzcA9 ILE 67 HB -0.07 -0.00 -0.05 -0.04 1.89 1.72 2jzcA9 ILE 67 HG12 -0.33 -0.10 -0.07 -0.04 1.49 0.96 2jzcA9 ILE 67 HG13 -0.72 0.04 -0.16 -0.04 1.21 0.34 2jzcA9 ILE 67 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 2jzcA9 ILE 67 HD13 -0.22 -0.02 0.08 -0.04 0.88 0.68 2jzcA9 GLN 68 H -0.50 0.33 0.38 -0.55 8.47 8.13 2jzcA9 GLN 68 HA -0.60 0.14 0.52 -0.75 4.36 3.66 2jzcA9 GLN 68 HB2 -0.12 -0.09 0.23 -0.04 2.15 2.12 2jzcA9 GLN 68 HB3 -0.15 0.29 -0.12 -0.04 2.02 2.01 2jzcA9 GLN 68 HG2 -0.13 0.04 -0.27 -0.04 2.40 2.00 2jzcA9 GLN 68 HG3 -0.12 -0.10 -0.25 -0.04 2.39 1.87 2jzcA9 GLN 68 HE21 -0.03 0.05 -0.01 -0.04 6.97 6.94 2jzcA9 GLN 68 HE22 -0.01 -0.01 -0.08 -0.04 7.69 7.54 2jzcA9 PHE 69 H -0.09 0.32 0.21 -0.55 8.34 8.23 2jzcA9 PHE 69 HA -0.00 -0.18 0.83 -0.75 4.62 4.52 2jzcA9 PHE 69 HB2 -0.01 0.21 0.08 -0.04 3.15 3.39 2jzcA9 PHE 69 HB3 0.00 0.20 0.32 -0.04 3.06 3.54 2jzcA9 PHE 69 HD2 -0.04 -0.06 0.04 -0.04 7.28 7.18 2jzcA9 PHE 69 HE2 -0.15 -0.02 -0.06 -0.04 7.38 7.11 2jzcA9 PHE 69 HZ -1.14 -0.04 -0.12 -0.04 7.32 5.97 2jzcA9 GLY 70 H 0.19 0.23 0.29 -0.55 8.43 8.60 2jzcA9 GLY 70 HA2 0.07 0.03 0.44 -0.51 4.01 4.04 2jzcA9 GLY 70 HA3 0.09 -0.03 0.32 -0.51 4.01 3.88 2jzcA9 ARG 71 H 0.14 0.23 -0.11 -0.55 8.46 8.17 2jzcA9 ARG 71 HA 0.08 0.18 0.80 -0.75 4.34 4.65 2jzcA9 ARG 71 HB2 0.10 -0.08 0.04 -0.04 1.90 1.92 2jzcA9 ARG 71 HB3 0.09 -0.04 0.08 -0.04 1.80 1.89 2jzcA9 ARG 71 HG2 0.05 0.14 -0.05 -0.04 1.67 1.78 2jzcA9 ARG 71 HG3 0.07 -0.14 -0.44 -0.04 1.67 1.12 2jzcA9 ARG 71 HD2 0.03 0.06 -0.02 -0.04 3.22 3.25 2jzcA9 ARG 71 HD3 0.05 -0.08 -0.02 -0.04 3.22 3.13 2jzcA9 ASN 72 H 0.08 0.19 0.13 -0.55 8.53 8.38 2jzcA9 ASN 72 HA 0.10 0.12 0.33 -0.75 4.76 4.55 2jzcA9 ASN 72 HB2 0.05 0.08 -0.10 -0.04 2.88 2.87 2jzcA9 ASN 72 HB3 0.06 0.02 0.10 -0.04 2.79 2.92 2jzcA9 ASN 72 HD21 0.04 0.01 0.10 -0.04 7.03 7.14 2jzcA9 ASN 72 HD22 0.05 0.04 0.07 -0.04 7.74 7.86 2jzcA9 TYR 73 H 0.16 0.00 -0.20 -0.55 8.29 7.71 2jzcA9 TYR 73 HA -0.02 0.11 0.39 -0.75 4.56 4.29 2jzcA9 TYR 73 HB2 -0.01 0.05 0.09 -0.04 3.06 3.15 2jzcA9 TYR 73 HB3 -0.01 -0.09 0.04 -0.04 2.98 2.88 2jzcA9 TYR 73 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.94 2jzcA9 TYR 73 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 2jzcA9 SER 74 H 0.13 -0.00 -0.32 -0.55 8.46 7.73 2jzcA9 SER 74 HA -0.09 -0.02 0.44 -0.75 4.49 4.06 2jzcA9 SER 74 HB2 -0.04 -0.01 -0.35 -0.04 3.95 3.51 2jzcA9 SER 74 HB3 0.09 -0.07 0.00 -0.04 3.93 3.91 2jzcA9 SER 75 H -0.31 0.20 0.05 -0.55 8.46 7.86 2jzcA9 SER 75 HA -1.48 -0.03 0.39 -0.75 4.49 2.61 2jzcA9 SER 75 HB2 -0.21 0.03 -0.04 -0.04 3.95 3.68 2jzcA9 SER 75 HB3 -0.32 0.21 -0.20 -0.04 3.93 3.58 2jzcA9 GLU 76 H -0.31 0.03 0.03 -0.55 8.60 7.81 2jzcA9 GLU 76 HA -0.08 0.19 0.59 -0.75 4.29 4.23 2jzcA9 GLU 76 HB2 -0.02 -0.11 0.26 -0.04 2.09 2.18 2jzcA9 GLU 76 HB3 -0.07 0.04 0.06 -0.04 1.99 1.98 2jzcA9 GLU 76 HG2 -0.09 0.04 -0.01 -0.04 2.34 2.24 2jzcA9 GLU 76 HG3 -0.11 0.11 -0.01 -0.04 2.34 2.29 2jzcA9 PHE 77 H 0.19 0.02 0.09 -0.55 8.34 8.09 2jzcA9 PHE 77 HA -0.17 -0.12 0.37 -0.75 4.62 3.95 2jzcA9 PHE 77 HB2 0.13 0.15 -0.41 -0.04 3.15 2.97 2jzcA9 PHE 77 HB3 -0.97 -0.01 -0.01 -0.04 3.06 2.04 2jzcA9 PHE 77 HD2 -0.06 -0.08 -0.02 -0.04 7.28 7.08 2jzcA9 PHE 77 HE2 0.15 0.01 -0.05 -0.04 7.38 7.45 2jzcA9 PHE 77 HZ 0.06 0.03 -0.07 -0.04 7.32 7.30 2jzcA9 GLU 78 H -0.23 -0.00 0.03 -0.55 8.60 7.85 2jzcA9 GLU 78 HA -0.22 0.15 0.33 -0.75 4.29 3.80 2jzcA9 GLU 78 HB2 -0.66 0.09 -0.02 -0.04 2.09 1.46 2jzcA9 GLU 78 HB3 -0.28 0.06 0.06 -0.04 1.99 1.78 2jzcA9 GLU 78 HG2 -0.20 -0.04 0.09 -0.04 2.34 2.15 2jzcA9 GLU 78 HG3 -0.17 -0.22 0.06 -0.04 2.34 1.97 2jzcA9 HIS 79 H -0.06 0.01 -0.13 -0.55 8.41 7.69 2jzcA9 HIS 79 HA -0.36 0.16 0.35 -0.75 4.63 4.03 2jzcA9 HIS 79 HB2 -0.08 -0.10 0.14 -0.04 3.26 3.18 2jzcA9 HIS 79 HB3 -0.07 0.32 0.02 -0.04 3.20 3.43 2jzcA9 HIS 79 HD2 -0.03 0.08 -0.06 -0.04 6.97 6.92 2jzcA9 HIS 79 HE1 -0.07 0.02 -0.05 -0.04 7.75 7.61 2jzcA9 LEU 80 H -0.34 0.22 0.01 -0.55 8.37 7.70 2jzcA9 LEU 80 HA -0.12 0.10 0.42 -0.75 4.35 3.99 2jzcA9 LEU 80 HB2 -0.14 -0.00 0.07 -0.04 1.64 1.53 2jzcA9 LEU 80 HB3 -0.08 0.17 -0.05 -0.04 1.64 1.63 2jzcA9 LEU 80 HG -0.21 0.05 0.01 -0.04 1.64 1.44 2jzcA9 LEU 80 HD13 -0.48 -0.03 -0.02 -0.04 0.93 0.36 2jzcA9 LEU 80 HD23 -0.44 0.04 -0.05 -0.04 0.89 0.41 2jzcA9 VAL 81 H -0.09 0.09 -0.17 -0.55 8.24 7.52 2jzcA9 VAL 81 HA 0.01 0.15 0.30 -0.75 4.13 3.83 2jzcA9 VAL 81 HB -0.06 0.03 -0.10 -0.04 2.12 1.95 2jzcA9 VAL 81 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 2jzcA9 VAL 81 HG23 -0.55 0.01 -0.09 -0.04 0.95 0.27 2jzcA9 GLN 82 H -0.11 0.05 -0.33 -0.55 8.47 7.54 2jzcA9 GLN 82 HA -0.01 0.13 0.43 -0.75 4.36 4.15 2jzcA9 GLN 82 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2jzcA9 GLN 82 HB3 -0.22 0.06 0.03 -0.04 2.02 1.85 2jzcA9 GLN 82 HG2 0.04 0.03 0.03 -0.04 2.40 2.46 2jzcA9 GLN 82 HG3 0.02 0.01 -0.00 -0.04 2.39 2.37 2jzcA9 GLN 82 HE21 0.02 0.03 0.04 -0.04 6.97 7.01 2jzcA9 GLN 82 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 2jzcA9 GLU 83 H -0.26 0.43 -0.11 -0.55 8.60 8.11 2jzcA9 GLU 83 HA -0.20 0.05 0.37 -0.75 4.29 3.76 2jzcA9 GLU 83 HB2 -0.16 0.02 0.17 -0.04 2.09 2.08 2jzcA9 GLU 83 HB3 -0.13 -0.02 -0.00 -0.04 1.99 1.80 2jzcA9 GLU 83 HG2 -0.92 0.08 0.07 -0.04 2.34 1.53 2jzcA9 GLU 83 HG3 -0.19 -0.13 -0.04 -0.04 2.34 1.94 2jzcA9 ARG 84 H -0.07 0.46 -0.25 -0.55 8.46 8.05 2jzcA9 ARG 84 HA -0.02 0.03 0.46 -0.75 4.34 4.05 2jzcA9 ARG 84 HB2 -0.02 0.04 0.08 -0.04 1.90 1.97 2jzcA9 ARG 84 HB3 0.01 0.01 -0.07 -0.04 1.80 1.72 2jzcA9 ARG 84 HG2 0.03 -0.02 -0.09 -0.04 1.67 1.55 2jzcA9 ARG 84 HG3 0.01 0.03 0.07 -0.04 1.67 1.75 2jzcA9 ARG 84 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2jzcA9 ARG 84 HD3 0.02 -0.10 -0.07 -0.04 3.22 3.03 2jzcA9 GLY 85 H -0.03 0.09 -0.63 -0.55 8.43 7.32 2jzcA9 GLY 85 HA2 0.01 0.06 0.37 -0.51 4.01 3.95 2jzcA9 GLY 85 HA3 0.01 0.04 0.63 -0.51 4.01 4.18 2jzcA9 GLY 86 H 0.05 0.58 0.21 -0.55 8.43 8.72 2jzcA9 GLY 86 HA2 0.10 0.06 0.62 -0.51 4.01 4.28 2jzcA9 GLY 86 HA3 0.15 -0.14 0.24 -0.51 4.01 3.75 2jzcA9 GLN 87 H 0.16 0.66 0.36 -0.55 8.47 9.10 2jzcA9 GLN 87 HA 0.10 0.11 0.89 -0.75 4.36 4.70 2jzcA9 GLN 87 HB2 0.05 -0.09 0.12 -0.04 2.15 2.19 2jzcA9 GLN 87 HB3 0.03 0.07 0.04 -0.04 2.02 2.11 2jzcA9 GLN 87 HG2 0.05 0.03 -0.08 -0.04 2.40 2.36 2jzcA9 GLN 87 HG3 0.06 -0.01 -0.27 -0.04 2.39 2.13 2jzcA9 GLN 87 HE21 0.02 -0.03 0.00 -0.04 6.97 6.93 2jzcA9 GLN 87 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 2jzcA9 ARG 88 H 0.02 0.12 0.14 -0.55 8.46 8.18 2jzcA9 ARG 88 HA -1.03 0.10 0.56 -0.75 4.34 3.22 2jzcA9 ARG 88 HB2 -0.32 0.11 0.13 -0.04 1.90 1.77 2jzcA9 ARG 88 HB3 -0.18 -0.05 0.13 -0.04 1.80 1.65 2jzcA9 ARG 88 HG2 -0.01 -0.06 0.12 -0.04 1.67 1.68 2jzcA9 ARG 88 HG3 -0.08 0.03 -0.16 -0.04 1.67 1.43 2jzcA9 ARG 88 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2jzcA9 ARG 88 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.18 2jzcA9 GLU 89 H -0.36 0.31 0.30 -0.55 8.60 8.31 2jzcA9 GLU 89 HA -0.07 0.12 0.74 -0.75 4.29 4.33 2jzcA9 GLU 89 HB2 -0.07 0.07 -0.02 -0.04 2.09 2.03 2jzcA9 GLU 89 HB3 -0.03 -0.12 0.12 -0.04 1.99 1.92 2jzcA9 GLU 89 HG2 -0.09 0.04 -0.47 -0.04 2.34 1.79 2jzcA9 GLU 89 HG3 -0.02 -0.05 -0.19 -0.04 2.34 2.04 2jzcA9 SER 90 H -0.03 0.08 0.12 -0.55 8.46 8.08 2jzcA9 SER 90 HA -0.03 0.05 0.40 -0.75 4.49 4.16 2jzcA9 SER 90 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 2jzcA9 SER 90 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2jzcA9 GLN 91 H -0.03 0.22 0.19 -0.55 8.47 8.30 2jzcA9 GLN 91 HA -0.05 0.02 0.60 -0.75 4.36 4.17 2jzcA9 GLN 91 HB2 -0.05 0.05 -0.22 -0.04 2.15 1.88 2jzcA9 GLN 91 HB3 -0.05 0.00 -0.04 -0.04 2.02 1.89 2jzcA9 GLN 91 HG2 -0.06 0.12 0.00 -0.04 2.40 2.43 2jzcA9 GLN 91 HG3 -0.08 0.01 -0.14 -0.04 2.39 2.13 2jzcA9 GLN 91 HE21 -0.23 -0.11 0.06 -0.04 6.97 6.65 2jzcA9 GLN 91 HE22 -0.53 -0.10 -0.08 -0.04 7.69 6.94 2jzcA9 LYS 92 H -0.10 0.09 0.08 -0.55 8.42 7.94 2jzcA9 LYS 92 HA -0.04 0.09 0.55 -0.75 4.32 4.17 2jzcA9 LYS 92 HB2 -0.10 -0.11 0.21 -0.04 1.87 1.83 2jzcA9 LYS 92 HB3 -0.05 0.02 0.03 -0.04 1.79 1.75 2jzcA9 LYS 92 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.37 2jzcA9 LYS 92 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.33 2jzcA9 LYS 92 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 2jzcA9 LYS 92 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.60 2jzcA9 LYS 92 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2jzcA9 LYS 92 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2jzcA9 ILE 93 H -0.09 -0.01 0.10 -0.55 8.25 7.70 2jzcA9 ILE 93 HA -0.04 0.02 0.38 -0.75 4.18 3.78 2jzcA9 ILE 93 HB -0.05 0.01 0.05 -0.04 1.89 1.86 2jzcA9 ILE 93 HG12 -0.13 -0.07 0.02 -0.04 1.49 1.28 2jzcA9 ILE 93 HG13 -0.10 -0.06 0.06 -0.04 1.21 1.06 2jzcA9 ILE 93 HG23 -0.07 -0.03 0.05 -0.04 0.93 0.84 2jzcA9 ILE 93 HD13 -0.06 0.05 -0.16 -0.04 0.88 0.67 2jzcA9 PRO 94 HA -0.01 0.08 0.31 -0.51 4.44 4.30 2jzcA9 PRO 94 HB2 -0.01 -0.04 -0.03 -0.04 2.28 2.17 2jzcA9 PRO 94 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 2jzcA9 PRO 94 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2jzcA9 PRO 94 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 2jzcA9 PRO 94 HD2 -0.02 0.07 0.17 -0.04 3.68 3.85 2jzcA9 PRO 94 HD3 -0.02 0.16 0.20 -0.04 3.65 3.94 2jzcA9 ILE 95 H 0.01 0.07 0.14 -0.55 8.25 7.92 2jzcA9 ILE 95 HA 0.03 0.19 0.40 -0.75 4.18 4.04 2jzcA9 ILE 95 HB 0.04 0.04 0.13 -0.04 1.89 2.06 2jzcA9 ILE 95 HG12 0.10 -0.03 0.03 -0.04 1.49 1.54 2jzcA9 ILE 95 HG13 0.10 0.03 -0.21 -0.04 1.21 1.08 2jzcA9 ILE 95 HG23 0.04 -0.07 0.08 -0.04 0.93 0.94 2jzcA9 ILE 95 HD13 0.16 0.00 0.04 -0.04 0.88 1.04 2jzcA9 ASP 96 H 0.02 0.01 -0.15 -0.55 8.40 7.73 2jzcA9 ASP 96 HA 0.01 0.01 0.27 -0.75 4.63 4.16 2jzcA9 ASP 96 HB2 -0.01 0.23 -0.22 -0.04 2.71 2.67 2jzcA9 ASP 96 HB3 -0.00 0.03 0.11 -0.04 2.70 2.79 2jzcA9 GLN 97 H 0.05 0.03 -0.14 -0.55 8.47 7.86 2jzcA9 GLN 97 HA 0.08 0.01 0.34 -0.75 4.36 4.04 2jzcA9 GLN 97 HB2 0.04 -0.02 -0.00 -0.04 2.15 2.12 2jzcA9 GLN 97 HB3 0.07 -0.02 0.07 -0.04 2.02 2.09 2jzcA9 GLN 97 HG2 0.03 -0.00 0.06 -0.04 2.40 2.44 2jzcA9 GLN 97 HG3 0.11 0.15 -0.01 -0.04 2.39 2.60 2jzcA9 GLN 97 HE21 0.04 0.15 0.01 -0.04 6.97 7.13 2jzcA9 GLN 97 HE22 0.03 -0.05 0.01 -0.04 7.69 7.65 2jzcA9 PHE 98 H 0.16 0.11 0.44 -0.55 8.34 8.49 2jzcA9 PHE 98 HA 0.07 0.11 0.77 -0.75 4.62 4.82 2jzcA9 PHE 98 HB2 0.04 0.06 0.04 -0.04 3.15 3.25 2jzcA9 PHE 98 HB3 0.05 0.13 0.18 -0.04 3.06 3.38 2jzcA9 PHE 98 HD2 0.04 0.08 0.01 -0.04 7.28 7.37 2jzcA9 PHE 98 HE2 -0.09 -0.06 -0.07 -0.04 7.38 7.11 2jzcA9 PHE 98 HZ 0.17 -0.02 -0.10 -0.04 7.32 7.33 2jzcA9 GLY 99 H 0.03 0.77 0.10 -0.55 8.43 8.78 2jzcA9 GLY 99 HA2 -0.03 0.14 0.30 -0.51 4.01 3.91 2jzcA9 GLY 99 HA3 -0.09 -0.14 0.44 -0.51 4.01 3.71 2jzcA9 CYS 100 H 0.05 0.08 -0.06 -0.55 8.50 8.02 2jzcA9 CYS 100 HA -0.02 0.13 0.41 -0.75 4.58 4.35 2jzcA9 CYS 100 HB2 -0.08 0.01 0.08 -0.04 2.97 2.94 2jzcA9 CYS 100 HB3 0.02 0.08 0.15 -0.04 2.97 3.18 2jzcA9 GLY 101 H -0.10 0.28 0.19 -0.55 8.43 8.26 2jzcA9 GLY 101 HA2 -0.08 0.03 0.25 -0.51 4.01 3.70 2jzcA9 GLY 101 HA3 -0.08 0.02 0.40 -0.51 4.01 3.84 2jzcA9 ASP 102 H -0.02 0.37 -1.11 -0.55 8.40 7.10 2jzcA9 ASP 102 HA -0.00 -0.01 0.52 -0.75 4.63 4.39 2jzcA9 ASP 102 HB2 -0.02 0.01 -0.09 -0.04 2.71 2.56 2jzcA9 ASP 102 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.54 2jzcA9 THR 103 H 0.03 0.04 0.00 -0.55 8.28 7.81 2jzcA9 THR 103 HA 0.03 0.07 0.44 -0.75 4.39 4.18 2jzcA9 THR 103 HB 0.09 0.18 -0.10 -0.04 4.32 4.45 2jzcA9 THR 103 HG23 0.13 -0.02 0.06 -0.04 1.22 1.35 2jzcA9 ALA 104 H -0.02 0.22 0.21 -0.55 8.40 8.26 2jzcA9 ALA 104 HA -0.22 -0.01 0.44 -0.75 4.34 3.79 2jzcA9 ALA 104 HB3 -0.21 0.05 -0.02 -0.04 1.41 1.19 2jzcA9 ARG 105 H 0.21 -0.02 0.23 -0.55 8.46 8.33 2jzcA9 ARG 105 HA 0.04 0.28 0.82 -0.75 4.34 4.72 2jzcA9 ARG 105 HB2 0.07 -0.01 0.01 -0.04 1.90 1.92 2jzcA9 ARG 105 HB3 -0.16 0.14 -0.18 -0.04 1.80 1.56 2jzcA9 ARG 105 HG2 -0.14 -0.11 0.09 -0.04 1.67 1.47 2jzcA9 ARG 105 HG3 -0.06 -0.14 -0.10 -0.04 1.67 1.33 2jzcA9 ARG 105 HD2 -1.09 -0.05 -0.12 -0.04 3.22 1.91 2jzcA9 ARG 105 HD3 -1.48 0.34 -0.10 -0.04 3.22 1.94 2jzcA9 GLN 106 H 0.06 0.24 0.12 -0.55 8.47 8.35 2jzcA9 GLN 106 HA 0.12 0.26 0.86 -0.75 4.36 4.85 2jzcA9 GLN 106 HB2 0.23 0.04 -0.13 -0.04 2.15 2.26 2jzcA9 GLN 106 HB3 0.03 0.04 0.03 -0.04 2.02 2.09 2jzcA9 GLN 106 HG2 0.01 -0.01 -0.22 -0.04 2.40 2.14 2jzcA9 GLN 106 HG3 0.03 0.02 0.07 -0.04 2.39 2.46 2jzcA9 GLN 106 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 2jzcA9 GLN 106 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 2jzcA9 TYR 107 H 0.20 0.67 0.38 -0.55 8.29 8.98 2jzcA9 TYR 107 HA 0.05 0.32 0.81 -0.75 4.56 4.98 2jzcA9 TYR 107 HB2 0.11 -0.03 -0.02 -0.04 3.06 3.08 2jzcA9 TYR 107 HB3 0.09 -0.04 -0.09 -0.04 2.98 2.90 2jzcA9 TYR 107 HD2 0.06 -0.06 -0.40 -0.04 7.15 6.71 2jzcA9 TYR 107 HE2 0.04 0.03 -0.06 -0.04 6.85 6.81 2jzcA9 VAL 108 H 0.16 0.44 0.30 -0.55 8.24 8.58 2jzcA9 VAL 108 HA 0.10 0.26 0.96 -0.75 4.13 4.70 2jzcA9 VAL 108 HB 0.05 0.07 0.05 -0.04 2.12 2.25 2jzcA9 VAL 108 HG13 0.07 0.03 -0.01 -0.04 0.97 1.01 2jzcA9 VAL 108 HG23 0.04 0.02 -0.20 -0.04 0.95 0.76 2jzcA9 LEU 109 H 0.09 0.36 0.24 -0.55 8.37 8.52 2jzcA9 LEU 109 HA 0.08 0.17 0.72 -0.75 4.35 4.56 2jzcA9 LEU 109 HB2 0.09 -0.04 0.04 -0.04 1.64 1.68 2jzcA9 LEU 109 HB3 0.07 0.06 -0.13 -0.04 1.64 1.60 2jzcA9 LEU 109 HG 0.08 0.04 -0.16 -0.04 1.64 1.56 2jzcA9 LEU 109 HD13 0.06 0.02 -0.17 -0.04 0.93 0.80 2jzcA9 LEU 109 HD23 0.10 0.05 -0.35 -0.04 0.89 0.65 2jzcA9 MET 110 H 0.05 0.31 0.09 -0.55 8.47 8.37 2jzcA9 MET 110 HA 0.03 0.13 0.39 -0.75 4.52 4.31 2jzcA9 MET 110 HB2 0.03 -0.09 -0.10 -0.04 2.15 1.95 2jzcA9 MET 110 HB3 0.01 0.07 0.05 -0.04 2.03 2.12 2jzcA9 MET 110 HG2 0.04 -0.06 -0.09 -0.04 2.63 2.48 2jzcA9 MET 110 HG3 0.02 0.02 -0.06 -0.04 2.56 2.49 2jzcA9 MET 110 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2jzcA9 ASN 111 H 0.02 0.12 0.28 -0.55 8.53 8.41 2jzcA9 ASN 111 HA 0.02 0.10 0.51 -0.75 4.76 4.63 2jzcA9 ASN 111 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 2jzcA9 ASN 111 HB3 0.00 0.11 -0.13 -0.04 2.79 2.73 2jzcA9 ASN 111 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2jzcA9 ASN 111 HD22 -0.03 0.00 -0.00 -0.04 7.74 7.67 2jzcA9 GLY 112 H 0.05 0.18 0.04 -0.55 8.43 8.16 2jzcA9 GLY 112 HA2 0.11 -0.02 0.31 -0.51 4.01 3.90 2jzcA9 GLY 112 HA3 0.05 0.15 0.50 -0.51 4.01 4.20 2jzcA9 LYS 113 H 0.07 0.30 0.01 -0.55 8.42 8.25 2jzcA9 LYS 113 HA 0.03 0.21 0.61 -0.75 4.32 4.41 2jzcA9 LYS 113 HB2 0.06 -0.04 -0.10 -0.04 1.87 1.75 2jzcA9 LYS 113 HB3 0.06 0.03 0.05 -0.04 1.79 1.89 2jzcA9 LYS 113 HG2 -0.06 0.12 -0.14 -0.04 1.46 1.35 2jzcA9 LYS 113 HG3 0.00 -0.19 -0.15 -0.04 1.46 1.07 2jzcA9 LYS 113 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 2jzcA9 LYS 113 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 2jzcA9 LYS 113 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2jzcA9 LYS 113 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.92 2jzcA9 LEU 114 H 0.17 0.02 -0.14 -0.55 8.37 7.87 2jzcA9 LEU 114 HA 0.14 0.09 0.39 -0.75 4.35 4.21 2jzcA9 LEU 114 HB2 0.12 0.02 -0.45 -0.04 1.64 1.29 2jzcA9 LEU 114 HB3 0.09 -0.07 -0.14 -0.04 1.64 1.48 2jzcA9 LEU 114 HG 0.12 0.10 0.09 -0.04 1.64 1.91 2jzcA9 LEU 114 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 2jzcA9 LEU 114 HD23 0.02 -0.06 -0.04 -0.04 0.89 0.77 2jzcA9 LYS 115 H -0.02 0.14 0.12 -0.55 8.42 8.11 2jzcA9 LYS 115 HA 0.04 0.17 0.89 -0.75 4.32 4.66 2jzcA9 LYS 115 HB2 -0.11 -0.12 0.18 -0.04 1.87 1.77 2jzcA9 LYS 115 HB3 -0.06 0.04 0.04 -0.04 1.79 1.77 2jzcA9 LYS 115 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2jzcA9 LYS 115 HG3 -0.00 -0.05 -0.11 -0.04 1.46 1.26 2jzcA9 LYS 115 HD2 -0.15 0.05 0.05 -0.04 1.69 1.61 2jzcA9 LYS 115 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.57 2jzcA9 LYS 115 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 2jzcA9 LYS 115 HE3 0.04 0.07 -0.02 -0.04 2.99 3.04 2jzcA9 VAL 116 H 0.05 0.41 0.25 -0.55 8.24 8.40 2jzcA9 VAL 116 HA 0.00 0.20 0.83 -0.75 4.13 4.41 2jzcA9 VAL 116 HB 0.18 -0.08 0.06 -0.04 2.12 2.25 2jzcA9 VAL 116 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.94 2jzcA9 VAL 116 HG23 0.09 0.03 -0.38 -0.04 0.95 0.65 2jzcA9 ILE 117 H -0.06 0.25 0.22 -0.55 8.25 8.11 2jzcA9 ILE 117 HA 0.01 0.22 0.88 -0.75 4.18 4.53 2jzcA9 ILE 117 HB -0.49 0.17 0.16 -0.04 1.89 1.69 2jzcA9 ILE 117 HG12 -0.15 -0.08 -0.03 -0.04 1.49 1.19 2jzcA9 ILE 117 HG13 -0.19 -0.04 0.19 -0.04 1.21 1.12 2jzcA9 ILE 117 HG23 -0.12 0.01 0.01 -0.04 0.93 0.79 2jzcA9 ILE 117 HD13 -0.28 0.05 0.03 -0.04 0.88 0.64 2jzcA9 GLY 118 H 0.07 0.23 0.24 -0.55 8.43 8.41 2jzcA9 GLY 118 HA2 -0.10 0.27 0.59 -0.51 4.01 4.27 2jzcA9 GLY 118 HA3 -0.00 -0.09 0.35 -0.51 4.01 3.76 2jzcA9 PHE 119 H 0.18 0.03 -0.06 -0.55 8.34 7.94 2jzcA9 PHE 119 HA -0.02 0.16 0.77 -0.75 4.62 4.77 2jzcA9 PHE 119 HB2 -0.01 0.00 0.08 -0.04 3.15 3.19 2jzcA9 PHE 119 HB3 -0.02 0.13 -0.21 -0.04 3.06 2.93 2jzcA9 PHE 119 HD2 -0.01 -0.13 -0.03 -0.04 7.28 7.08 2jzcA9 PHE 119 HE2 0.00 0.06 -0.13 -0.04 7.38 7.27 2jzcA9 PHE 119 HZ 0.00 0.02 -0.08 -0.04 7.32 7.22 2jzcA9 ASP 120 H 0.12 0.26 0.13 -0.55 8.40 8.37 2jzcA9 ASP 120 HA -0.23 0.04 0.40 -0.75 4.63 4.08 2jzcA9 ASP 120 HB2 -0.11 0.15 -0.25 -0.04 2.71 2.46 2jzcA9 ASP 120 HB3 0.03 0.05 -0.18 -0.04 2.70 2.56 2jzcA9 PHE 121 H 0.20 0.10 0.08 -0.55 8.34 8.16 2jzcA9 PHE 121 HA 0.07 0.02 0.36 -0.75 4.62 4.32 2jzcA9 PHE 121 HB2 0.05 0.00 0.09 -0.04 3.15 3.26 2jzcA9 PHE 121 HB3 0.09 0.06 0.02 -0.04 3.06 3.19 2jzcA9 PHE 121 HD2 0.05 0.04 -0.06 -0.04 7.28 7.27 2jzcA9 PHE 121 HE2 0.01 0.04 0.01 -0.04 7.38 7.39 2jzcA9 PHE 121 HZ 0.01 0.03 0.02 -0.04 7.32 7.33 2jzcA9 SER 122 H -2.00 0.05 0.09 -0.55 8.46 6.05 2jzcA9 SER 122 HA -0.60 -0.06 0.39 -0.75 4.49 3.47 2jzcA9 SER 122 HB2 -0.07 -0.02 -0.09 -0.04 3.95 3.73 2jzcA9 SER 122 HB3 0.01 0.13 -0.18 -0.04 3.93 3.85 2jzcA9 THR 123 H -0.23 0.00 0.07 -0.55 8.28 7.58 2jzcA9 THR 123 HA -0.05 0.09 0.29 -0.75 4.39 3.97 2jzcA9 THR 123 HB -0.07 0.01 0.05 -0.04 4.32 4.26 2jzcA9 THR 123 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22 2jzcA9 LYS 124 H -0.02 0.09 0.11 -0.55 8.42 8.05 2jzcA9 LYS 124 HA -0.01 -0.02 0.46 -0.75 4.32 4.00 2jzcA9 LYS 124 HB2 -0.02 0.02 -0.20 -0.04 1.87 1.62 2jzcA9 LYS 124 HB3 -0.03 0.15 0.25 -0.04 1.79 2.12 2jzcA9 LYS 124 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.47 2jzcA9 LYS 124 HG3 -0.01 -0.22 0.00 -0.04 1.46 1.19 2jzcA9 LYS 124 HD2 0.00 -0.00 0.08 -0.04 1.69 1.73 2jzcA9 LYS 124 HD3 -0.00 0.06 0.01 -0.04 1.68 1.70 2jzcA9 LYS 124 HE2 0.02 -0.06 0.04 -0.04 2.99 2.94 2jzcA9 LYS 124 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 2jzcA9 MET 125 H -0.01 0.18 0.14 -0.55 8.47 8.23 2jzcA9 MET 125 HA -0.05 0.17 0.31 -0.75 4.52 4.20 2jzcA9 MET 125 HB2 -0.04 0.03 -0.04 -0.04 2.15 2.06 2jzcA9 MET 125 HB3 -0.02 0.09 0.07 -0.04 2.03 2.14 2jzcA9 MET 125 HG2 0.01 0.03 -0.02 -0.04 2.63 2.61 2jzcA9 MET 125 HG3 0.00 -0.14 0.10 -0.04 2.56 2.48 2jzcA9 MET 125 HE3 0.03 -0.01 -0.13 -0.04 2.10 1.94 2jzcA9 GLN 126 H -0.02 0.04 -0.33 -0.55 8.47 7.62 2jzcA9 GLN 126 HA -0.03 0.05 0.32 -0.75 4.36 3.94 2jzcA9 GLN 126 HB2 0.01 -0.06 0.03 -0.04 2.15 2.08 2jzcA9 GLN 126 HB3 -0.01 0.04 -0.03 -0.04 2.02 1.98 2jzcA9 GLN 126 HG2 -0.01 0.06 -0.12 -0.04 2.40 2.29 2jzcA9 GLN 126 HG3 0.00 0.00 0.03 -0.04 2.39 2.39 2jzcA9 GLN 126 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2jzcA9 GLN 126 HE22 0.04 0.00 -0.03 -0.04 7.69 7.67 2jzcA9 SER 127 H -0.04 0.43 -0.35 -0.55 8.46 7.95 2jzcA9 SER 127 HA -0.03 0.05 0.51 -0.75 4.49 4.26 2jzcA9 SER 127 HB2 -0.05 0.44 0.06 -0.04 3.95 4.36 2jzcA9 SER 127 HB3 -0.04 -0.08 0.02 -0.04 3.93 3.79 2jzcA9 ILE 128 H -0.07 0.30 -0.15 -0.55 8.25 7.78 2jzcA9 ILE 128 HA 0.02 0.07 0.36 -0.75 4.18 3.87 2jzcA9 ILE 128 HB -0.23 -0.01 0.08 -0.04 1.89 1.68 2jzcA9 ILE 128 HG12 0.01 0.28 0.03 -0.04 1.49 1.76 2jzcA9 ILE 128 HG13 -0.05 0.08 -0.11 -0.04 1.21 1.09 2jzcA9 ILE 128 HG23 -0.16 -0.02 -0.11 -0.04 0.93 0.59 2jzcA9 ILE 128 HD13 0.00 -0.08 -0.15 -0.04 0.88 0.61 2jzcA9 ILE 129 H -0.18 0.44 -0.19 -0.55 8.25 7.76 2jzcA9 ILE 129 HA -0.38 -0.02 0.35 -0.75 4.18 3.38 2jzcA9 ILE 129 HB -0.09 0.09 0.05 -0.04 1.89 1.90 2jzcA9 ILE 129 HG12 -0.23 -0.03 -0.05 -0.04 1.49 1.15 2jzcA9 ILE 129 HG13 -0.21 0.18 0.03 -0.04 1.21 1.16 2jzcA9 ILE 129 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.68 2jzcA9 ILE 129 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.71 2jzcA9 ARG 130 H -0.06 0.23 -0.30 -0.55 8.46 7.77 2jzcA9 ARG 130 HA -0.02 0.06 0.28 -0.75 4.34 3.90 2jzcA9 ARG 130 HB2 -0.03 0.09 0.10 -0.04 1.90 2.03 2jzcA9 ARG 130 HB3 -0.02 0.00 -0.04 -0.04 1.80 1.70 2jzcA9 ARG 130 HG2 -0.03 -0.08 0.04 -0.04 1.67 1.55 2jzcA9 ARG 130 HG3 -0.02 0.02 0.07 -0.04 1.67 1.69 2jzcA9 ARG 130 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 2jzcA9 ARG 130 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 2jzcA9 ASP 131 H -0.02 0.43 -0.25 -0.55 8.40 8.01 2jzcA9 ASP 131 HA -0.07 -0.03 0.31 -0.75 4.63 4.09 2jzcA9 ASP 131 HB2 0.01 -0.01 0.08 -0.04 2.71 2.76 2jzcA9 ASP 131 HB3 0.05 0.11 0.11 -0.04 2.70 2.93 2jzcA9 TYR 132 H 0.10 0.30 -0.33 -0.55 8.29 7.81 2jzcA9 TYR 132 HA 0.04 0.13 0.73 -0.75 4.56 4.71 2jzcA9 TYR 132 HB2 -0.01 -0.03 0.21 -0.04 3.06 3.18 2jzcA9 TYR 132 HB3 0.17 -0.09 0.09 -0.04 2.98 3.11 2jzcA9 TYR 132 HD2 0.05 0.16 0.04 -0.04 7.15 7.36 2jzcA9 TYR 132 HE2 0.10 0.01 -0.03 -0.04 6.85 6.89 2jzcA9 SER 133 H 0.09 0.10 0.21 -0.55 8.46 8.32 2jzcA9 SER 133 HA 0.02 -0.10 0.24 -0.75 4.49 3.89 2jzcA9 SER 133 HB2 0.01 -0.12 0.08 -0.04 3.95 3.89 2jzcA9 SER 133 HB3 0.01 0.13 -0.32 -0.04 3.93 3.71 2jzcA9 ASP 134 H 0.18 -0.06 -0.08 -0.55 8.40 7.89 2jzcA9 ASP 134 HA 0.08 0.20 0.60 -0.75 4.63 4.75 2jzcA9 ASP 134 HB2 0.16 0.00 0.25 -0.04 2.71 3.08 2jzcA9 ASP 134 HB3 0.08 -0.03 0.03 -0.04 2.70 2.74 2jzcA9 LEU 135 H 0.15 0.19 0.16 -0.55 8.37 8.32 2jzcA9 LEU 135 HA 0.01 0.20 0.46 -0.75 4.35 4.26 2jzcA9 LEU 135 HB2 0.01 0.22 -0.22 -0.04 1.64 1.61 2jzcA9 LEU 135 HB3 -0.01 -0.10 -0.17 -0.04 1.64 1.32 2jzcA9 LEU 135 HG -0.02 -0.10 -0.26 -0.04 1.64 1.22 2jzcA9 LEU 135 HD13 -0.07 -0.04 -0.03 -0.04 0.93 0.75 2jzcA9 LEU 135 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.68 2jzcA9 VAL 136 H -0.00 0.37 0.18 -0.55 8.24 8.23 2jzcA9 VAL 136 HA 0.10 0.18 0.91 -0.75 4.13 4.57 2jzcA9 VAL 136 HB 0.04 0.01 -0.10 -0.04 2.12 2.04 2jzcA9 VAL 136 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 2jzcA9 VAL 136 HG23 0.03 -0.02 -0.19 -0.04 0.95 0.73 2jzcA9 ILE 137 H 0.01 0.90 0.38 -0.55 8.25 8.99 2jzcA9 ILE 137 HA -0.05 0.26 0.94 -0.75 4.18 4.58 2jzcA9 ILE 137 HB -0.07 -0.07 0.14 -0.04 1.89 1.85 2jzcA9 ILE 137 HG12 -0.04 0.08 -0.13 -0.04 1.49 1.36 2jzcA9 ILE 137 HG13 -0.04 -0.05 -0.41 -0.04 1.21 0.66 2jzcA9 ILE 137 HG23 -0.13 0.02 -0.09 -0.04 0.93 0.69 2jzcA9 ILE 137 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.63 2jzcA9 SER 138 H -0.05 0.42 0.20 -0.55 8.46 8.48 2jzcA9 SER 138 HA 0.09 0.32 0.93 -0.75 4.49 5.08 2jzcA9 SER 138 HB2 0.05 -0.25 0.07 -0.04 3.95 3.78 2jzcA9 SER 138 HB3 0.03 0.12 -0.22 -0.04 3.93 3.82 2jzcA9 HIS 139 H 0.32 0.31 0.25 -0.55 8.41 8.75 2jzcA9 HIS 139 HA 0.01 0.25 0.67 -0.75 4.63 4.80 2jzcA9 HIS 139 HB2 0.05 0.00 0.17 -0.04 3.26 3.45 2jzcA9 HIS 139 HB3 0.03 0.08 0.12 -0.04 3.20 3.39 2jzcA9 HIS 139 HD2 0.04 0.16 0.06 -0.04 6.97 7.19 2jzcA9 HIS 139 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.65 2jzcA9 ALA 140 H 0.13 -0.01 -0.02 -0.55 8.40 7.95 2jzcA9 ALA 140 HA -0.01 0.14 0.34 -0.75 4.34 4.05 2jzcA9 ALA 140 HB3 0.08 0.06 -0.08 -0.04 1.41 1.43 2jzcA9 GLY 141 H 0.04 0.13 -0.04 -0.55 8.43 8.01 2jzcA9 GLY 141 HA2 0.06 0.11 0.41 -0.51 4.01 4.09 2jzcA9 GLY 141 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 2jzcA9 THR 142 H -0.00 0.14 -0.30 -0.55 8.28 7.57 2jzcA9 THR 142 HA 0.02 0.12 0.24 -0.75 4.39 4.02 2jzcA9 THR 142 HB 0.03 0.10 0.17 -0.04 4.32 4.59 2jzcA9 THR 142 HG23 0.05 0.04 -0.33 -0.04 1.22 0.94 2jzcA9 GLY 143 H 0.06 0.90 0.39 -0.55 8.43 9.23 2jzcA9 GLY 143 HA2 0.14 0.07 0.42 -0.51 4.01 4.13 2jzcA9 GLY 143 HA3 0.08 0.13 0.31 -0.51 4.01 4.02 2jzcA9 SER 144 H 0.05 0.03 -0.53 -0.55 8.46 7.48 2jzcA9 SER 144 HA 0.03 0.17 0.37 -0.75 4.49 4.30 2jzcA9 SER 144 HB2 0.03 -0.14 -0.12 -0.04 3.95 3.68 2jzcA9 SER 144 HB3 0.01 0.13 -0.13 -0.04 3.93 3.91 2jzcA9 ILE 145 H 0.07 -0.07 -0.54 -0.55 8.25 7.17 2jzcA9 ILE 145 HA 0.08 0.17 0.35 -0.75 4.18 4.02 2jzcA9 ILE 145 HB 0.17 0.08 -0.04 -0.04 1.89 2.05 2jzcA9 ILE 145 HG12 0.03 0.16 -0.10 -0.04 1.49 1.53 2jzcA9 ILE 145 HG13 0.02 -0.31 -0.11 -0.04 1.21 0.77 2jzcA9 ILE 145 HG23 0.34 0.05 -0.12 -0.04 0.93 1.16 2jzcA9 ILE 145 HD13 -0.19 0.03 -0.11 -0.04 0.88 0.57 2jzcA9 LEU 146 H 0.13 0.20 -0.46 -0.55 8.37 7.69 2jzcA9 LEU 146 HA 0.18 0.04 0.32 -0.75 4.35 4.14 2jzcA9 LEU 146 HB2 0.18 -0.06 0.12 -0.04 1.64 1.84 2jzcA9 LEU 146 HB3 0.09 0.12 0.08 -0.04 1.64 1.89 2jzcA9 LEU 146 HG 0.05 0.07 -0.21 -0.04 1.64 1.51 2jzcA9 LEU 146 HD13 0.22 -0.01 0.02 -0.04 0.93 1.12 2jzcA9 LEU 146 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 2jzcA9 ASP 147 H 0.06 0.20 -0.31 -0.55 8.40 7.80 2jzcA9 ASP 147 HA 0.04 0.09 0.41 -0.75 4.63 4.40 2jzcA9 ASP 147 HB2 0.01 -0.02 0.07 -0.04 2.71 2.72 2jzcA9 ASP 147 HB3 0.01 0.04 0.02 -0.04 2.70 2.72 2jzcA9 SER 148 H 0.04 0.12 -0.28 -0.55 8.46 7.79 2jzcA9 SER 148 HA -0.01 0.09 0.30 -0.75 4.49 4.12 2jzcA9 SER 148 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 2jzcA9 SER 148 HB3 -0.07 0.14 0.02 -0.04 3.93 3.99 2jzcA9 LEU 149 H 0.11 0.20 -0.71 -0.55 8.37 7.43 2jzcA9 LEU 149 HA 0.27 0.10 0.52 -0.75 4.35 4.48 2jzcA9 LEU 149 HB2 0.21 -0.03 0.08 -0.04 1.64 1.85 2jzcA9 LEU 149 HB3 0.16 0.05 0.12 -0.04 1.64 1.93 2jzcA9 LEU 149 HG 0.27 -0.04 0.01 -0.04 1.64 1.84 2jzcA9 LEU 149 HD13 -0.07 -0.06 0.01 -0.04 0.93 0.76 2jzcA9 LEU 149 HD23 0.15 0.05 -0.02 -0.04 0.89 1.03 2jzcA9 ARG 150 H 0.11 0.29 0.07 -0.55 8.46 8.38 2jzcA9 ARG 150 HA 0.13 0.29 0.60 -0.75 4.34 4.61 2jzcA9 ARG 150 HB2 0.06 0.01 0.12 -0.04 1.90 2.04 2jzcA9 ARG 150 HB3 0.06 -0.05 0.08 -0.04 1.80 1.85 2jzcA9 ARG 150 HG2 0.25 0.07 0.06 -0.04 1.67 2.01 2jzcA9 ARG 150 HG3 0.17 0.07 0.14 -0.04 1.67 2.01 2jzcA9 ARG 150 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2jzcA9 ARG 150 HD3 0.07 -0.08 -0.01 -0.04 3.22 3.17 2jzcA9 LEU 151 H 0.06 0.35 -0.29 -0.55 8.37 7.95 2jzcA9 LEU 151 HA 0.03 0.04 0.45 -0.75 4.35 4.12 2jzcA9 LEU 151 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 2jzcA9 LEU 151 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 2jzcA9 LEU 151 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 2jzcA9 LEU 151 HD13 0.00 -0.05 -0.28 -0.04 0.93 0.57 2jzcA9 LEU 151 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2jzcA9 ASN 152 H 0.09 0.21 -0.80 -0.55 8.53 7.49 2jzcA9 ASN 152 HA 0.17 0.05 0.25 -0.75 4.76 4.48 2jzcA9 ASN 152 HB2 0.06 0.13 -0.10 -0.04 2.88 2.93 2jzcA9 ASN 152 HB3 0.10 -0.08 0.15 -0.04 2.79 2.92 2jzcA9 ASN 152 HD21 0.05 -0.01 -0.27 -0.04 7.03 6.77 2jzcA9 ASN 152 HD22 0.07 -0.10 0.02 -0.04 7.74 7.68 2jzcA9 LYS 153 H -0.03 0.09 -0.43 -0.55 8.42 7.49 2jzcA9 LYS 153 HA -0.03 0.17 0.85 -0.75 4.32 4.56 2jzcA9 LYS 153 HB2 -0.04 -0.15 -0.04 -0.04 1.87 1.60 2jzcA9 LYS 153 HB3 -0.05 0.08 0.02 -0.04 1.79 1.80 2jzcA9 LYS 153 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 2jzcA9 LYS 153 HG3 0.01 0.20 -0.12 -0.04 1.46 1.50 2jzcA9 LYS 153 HD2 0.01 -0.13 0.05 -0.04 1.69 1.57 2jzcA9 LYS 153 HD3 0.01 0.12 0.14 -0.04 1.68 1.91 2jzcA9 LYS 153 HE2 0.02 -0.10 0.07 -0.04 2.99 2.94 2jzcA9 LYS 153 HE3 0.02 -0.06 0.06 -0.04 2.99 2.96 2jzcA9 PRO 154 HA -0.33 0.14 0.38 -0.51 4.44 4.11 2jzcA9 PRO 154 HB2 -0.08 -0.08 0.02 -0.04 2.28 2.10 2jzcA9 PRO 154 HB3 -0.09 -0.01 -0.04 -0.04 2.02 1.84 2jzcA9 PRO 154 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.03 2jzcA9 PRO 154 HG3 -0.02 0.13 0.07 -0.04 2.03 2.17 2jzcA9 PRO 154 HD2 -0.04 0.11 0.24 -0.04 3.68 3.96 2jzcA9 PRO 154 HD3 -0.03 0.18 0.23 -0.04 3.65 3.99 2jzcA9 LEU 155 H -0.79 0.22 0.17 -0.55 8.37 7.43 2jzcA9 LEU 155 HA -0.23 0.04 0.66 -0.75 4.35 4.07 2jzcA9 LEU 155 HB2 -0.43 0.32 -0.21 -0.04 1.64 1.28 2jzcA9 LEU 155 HB3 -0.81 -0.03 0.04 -0.04 1.64 0.80 2jzcA9 LEU 155 HG 0.00 -0.06 -0.10 -0.04 1.64 1.45 2jzcA9 LEU 155 HD13 0.09 -0.05 -0.35 -0.04 0.93 0.58 2jzcA9 LEU 155 HD23 -0.05 -0.02 0.09 -0.04 0.89 0.87 2jzcA9 ILE 156 H -0.09 0.24 0.11 -0.55 8.25 7.96 2jzcA9 ILE 156 HA 0.05 0.19 0.81 -0.75 4.18 4.47 2jzcA9 ILE 156 HB -0.01 -0.09 -0.07 -0.04 1.89 1.68 2jzcA9 ILE 156 HG12 -0.04 0.00 -0.07 -0.04 1.49 1.34 2jzcA9 ILE 156 HG13 0.02 0.01 -0.18 -0.04 1.21 1.02 2jzcA9 ILE 156 HG23 0.05 0.04 -0.21 -0.04 0.93 0.78 2jzcA9 ILE 156 HD13 -0.08 0.07 -0.41 -0.04 0.88 0.42 2jzcA9 VAL 157 H 0.11 0.37 0.10 -0.55 8.24 8.27 2jzcA9 VAL 157 HA -0.06 0.15 0.80 -0.75 4.13 4.27 2jzcA9 VAL 157 HB 0.05 0.06 0.32 -0.04 2.12 2.51 2jzcA9 VAL 157 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.59 2jzcA9 VAL 157 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2jzcA9 CYS 158 H -0.22 0.16 0.01 -0.55 8.50 7.91 2jzcA9 CYS 158 HA -0.07 0.28 0.55 -0.75 4.58 4.58 2jzcA9 CYS 158 HB2 -1.08 -0.13 0.07 -0.04 2.97 1.80 2jzcA9 CYS 158 HB3 -0.23 -0.03 -0.00 -0.04 2.97 2.67 2jzcA9 VAL 159 H 0.00 0.48 0.19 -0.55 8.24 8.37 2jzcA9 VAL 159 HA 0.02 0.15 0.69 -0.75 4.13 4.24 2jzcA9 VAL 159 HB 0.03 -0.10 -0.07 -0.04 2.12 1.94 2jzcA9 VAL 159 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 2jzcA9 VAL 159 HG23 0.03 0.06 -0.01 -0.04 0.95 0.99 2jzcA9 ASN 160 H 0.02 0.25 0.20 -0.55 8.53 8.47 2jzcA9 ASN 160 HA -0.02 0.17 0.76 -0.75 4.76 4.91 2jzcA9 ASN 160 HB2 -0.00 0.08 -0.05 -0.04 2.88 2.86 2jzcA9 ASN 160 HB3 -0.12 -0.13 0.06 -0.04 2.79 2.56 2jzcA9 ASN 160 HD21 0.07 -0.05 -0.10 -0.04 7.03 6.91 2jzcA9 ASN 160 HD22 0.29 0.00 -0.13 -0.04 7.74 7.86 2jzcA9 ASP 161 H -0.10 0.14 0.09 -0.55 8.40 7.99 2jzcA9 ASP 161 HA -0.02 0.20 0.66 -0.75 4.63 4.71 2jzcA9 ASP 161 HB2 -0.03 0.05 0.17 -0.04 2.71 2.86 2jzcA9 ASP 161 HB3 -0.03 0.02 0.04 -0.04 2.70 2.69 2jzcA9 SER 162 H -0.06 -0.01 -0.46 -0.55 8.46 7.39 2jzcA9 SER 162 HA 0.02 0.23 0.46 -0.75 4.49 4.45 2jzcA9 SER 162 HB2 -0.01 0.16 -0.19 -0.04 3.95 3.86 2jzcA9 SER 162 HB3 -0.14 -0.06 0.00 -0.04 3.93 3.69 2jzcA9 LEU 163 H 0.21 0.09 0.04 -0.55 8.37 8.16 2jzcA9 LEU 163 HA 0.15 -0.08 0.38 -0.75 4.35 4.04 2jzcA9 LEU 163 HB2 0.06 -0.09 -0.31 -0.04 1.64 1.26 2jzcA9 LEU 163 HB3 0.06 0.10 0.16 -0.04 1.64 1.93 2jzcA9 LEU 163 HG 0.13 -0.07 0.01 -0.04 1.64 1.66 2jzcA9 LEU 163 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2jzcA9 LEU 163 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 2jzcA9 MET 164 H 0.04 0.04 0.06 -0.55 8.47 8.05 2jzcA9 MET 164 HA -0.06 0.03 0.34 -0.75 4.52 4.08 2jzcA9 MET 164 HB2 0.00 0.03 -0.30 -0.04 2.15 1.84 2jzcA9 MET 164 HB3 -0.09 -0.09 0.13 -0.04 2.03 1.95 2jzcA9 MET 164 HG2 -0.16 0.05 0.09 -0.04 2.63 2.57 2jzcA9 MET 164 HG3 -0.45 -0.19 0.21 -0.04 2.56 2.09 2jzcA9 MET 164 HE3 0.06 0.03 0.07 -0.04 2.10 2.22 2jzcA9 ASP 165 H -0.26 0.09 0.15 -0.55 8.40 7.83 2jzcA9 ASP 165 HA -0.06 0.13 0.39 -0.75 4.63 4.34 2jzcA9 ASP 165 HB2 -0.25 -0.17 0.21 -0.04 2.71 2.45 2jzcA9 ASP 165 HB3 -0.07 0.12 0.04 -0.04 2.70 2.75 2jzcA9 ASN 166 H -0.18 -0.11 0.11 -0.55 8.53 7.80 2jzcA9 ASN 166 HA 0.02 0.24 0.51 -0.75 4.76 4.78 2jzcA9 ASN 166 HB2 0.05 0.00 0.13 -0.04 2.88 3.02 2jzcA9 ASN 166 HB3 0.02 0.17 -0.15 -0.04 2.79 2.79 2jzcA9 ASN 166 HD21 0.08 -0.01 -0.08 -0.04 7.03 6.97 2jzcA9 ASN 166 HD22 0.12 0.04 -0.09 -0.04 7.74 7.77 2jzcA9 HIS 167 H -0.07 -0.04 0.12 -0.55 8.41 7.87 2jzcA9 HIS 167 HA 0.01 0.11 0.48 -0.75 4.63 4.47 2jzcA9 HIS 167 HB2 0.02 0.03 0.11 -0.04 3.26 3.38 2jzcA9 HIS 167 HB3 0.01 0.09 0.09 -0.04 3.20 3.35 2jzcA9 HIS 167 HD2 0.01 -0.03 -0.07 -0.04 6.97 6.84 2jzcA9 HIS 167 HE1 0.00 0.08 0.06 -0.04 7.75 7.84 2jzcA9 GLN 168 H 0.08 0.20 -0.21 -0.55 8.47 7.99 2jzcA9 GLN 168 HA 0.05 0.07 0.42 -0.75 4.36 4.15 2jzcA9 GLN 168 HB2 0.05 0.17 0.21 -0.04 2.15 2.55 2jzcA9 GLN 168 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 2jzcA9 GLN 168 HG2 0.03 -0.03 0.01 -0.04 2.40 2.36 2jzcA9 GLN 168 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 2jzcA9 GLN 168 HE21 0.03 -0.26 0.28 -0.04 6.97 6.99 2jzcA9 GLN 168 HE22 0.09 0.35 0.25 -0.04 7.69 8.34 2jzcA9 GLN 169 H 0.05 0.16 -0.39 -0.55 8.47 7.73 2jzcA9 GLN 169 HA 0.02 0.11 0.61 -0.75 4.36 4.35 2jzcA9 GLN 169 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 2jzcA9 GLN 169 HB3 0.03 0.10 0.07 -0.04 2.02 2.18 2jzcA9 GLN 169 HG2 0.02 0.04 0.01 -0.04 2.40 2.42 2jzcA9 GLN 169 HG3 0.02 -0.07 -0.00 -0.04 2.39 2.29 2jzcA9 GLN 169 HE21 0.01 0.02 0.01 -0.04 6.97 6.98 2jzcA9 GLN 169 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2jzcA9 GLN 170 H 0.06 0.32 -0.14 -0.55 8.47 8.16 2jzcA9 GLN 170 HA 0.03 0.06 0.44 -0.75 4.36 4.14 2jzcA9 GLN 170 HB2 0.05 0.06 0.12 -0.04 2.15 2.34 2jzcA9 GLN 170 HB3 0.03 0.03 0.19 -0.04 2.02 2.23 2jzcA9 GLN 170 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.32 2jzcA9 GLN 170 HG3 0.02 -0.04 -0.15 -0.04 2.39 2.18 2jzcA9 GLN 170 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2jzcA9 GLN 170 HE22 0.02 0.04 -0.02 -0.04 7.69 7.68 2jzcA9 ILE 171 H 0.00 0.61 -0.00 -0.55 8.25 8.31 2jzcA9 ILE 171 HA -0.06 0.00 0.36 -0.75 4.18 3.73 2jzcA9 ILE 171 HB -0.29 -0.05 -0.02 -0.04 1.89 1.50 2jzcA9 ILE 171 HG12 -0.02 -0.08 0.16 -0.04 1.49 1.51 2jzcA9 ILE 171 HG13 -0.04 -0.03 0.10 -0.04 1.21 1.20 2jzcA9 ILE 171 HG23 -0.03 0.00 -0.00 -0.04 0.93 0.86 2jzcA9 ILE 171 HD13 -0.12 0.00 -0.10 -0.04 0.88 0.62 2jzcA9 ALA 172 H -0.04 0.22 -0.45 -0.55 8.40 7.58 2jzcA9 ALA 172 HA -0.03 0.08 0.49 -0.75 4.34 4.12 2jzcA9 ALA 172 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2jzcA9 ASP 173 H 0.02 0.67 0.06 -0.55 8.40 8.61 2jzcA9 ASP 173 HA -0.01 -0.00 0.38 -0.75 4.63 4.24 2jzcA9 ASP 173 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 2jzcA9 ASP 173 HB3 0.02 -0.02 0.20 -0.04 2.70 2.86 2jzcA9 LYS 174 H 0.07 0.60 -0.14 -0.55 8.42 8.40 2jzcA9 LYS 174 HA 0.03 0.04 0.39 -0.75 4.32 4.03 2jzcA9 LYS 174 HB2 0.19 0.12 0.07 -0.04 1.87 2.21 2jzcA9 LYS 174 HB3 0.11 -0.08 0.02 -0.04 1.79 1.81 2jzcA9 LYS 174 HG2 0.04 -0.01 0.10 -0.04 1.46 1.56 2jzcA9 LYS 174 HG3 0.05 -0.10 -0.00 -0.04 1.46 1.38 2jzcA9 LYS 174 HD2 0.03 -0.06 0.02 -0.04 1.69 1.63 2jzcA9 LYS 174 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2jzcA9 LYS 174 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2jzcA9 LYS 174 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2jzcA9 PHE 175 H 0.29 0.22 -0.66 -0.55 8.34 7.64 2jzcA9 PHE 175 HA -0.04 0.07 0.56 -0.75 4.62 4.45 2jzcA9 PHE 175 HB2 0.02 0.17 0.34 -0.04 3.15 3.63 2jzcA9 PHE 175 HB3 0.02 -0.16 -0.01 -0.04 3.06 2.87 2jzcA9 PHE 175 HD2 0.10 -0.06 -0.08 -0.04 7.28 7.20 2jzcA9 PHE 175 HE2 0.15 -0.03 -0.05 -0.04 7.38 7.41 2jzcA9 PHE 175 HZ 0.12 -0.05 -0.09 -0.04 7.32 7.25 2jzcA9 VAL 176 H 0.08 0.93 0.14 -0.55 8.24 8.85 2jzcA9 VAL 176 HA -0.19 -0.19 0.45 -0.75 4.13 3.44 2jzcA9 VAL 176 HB -0.16 0.12 0.06 -0.04 2.12 2.10 2jzcA9 VAL 176 HG13 -0.90 -0.01 0.05 -0.04 0.97 0.07 2jzcA9 VAL 176 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 2jzcA9 GLU 177 H -0.05 0.36 -0.60 -0.55 8.60 7.77 2jzcA9 GLU 177 HA -0.09 -0.01 0.32 -0.75 4.29 3.76 2jzcA9 GLU 177 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 2jzcA9 GLU 177 HB3 -0.05 0.15 0.10 -0.04 1.99 2.14 2jzcA9 GLU 177 HG2 -0.06 0.03 -0.19 -0.04 2.34 2.09 2jzcA9 GLU 177 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.23 2jzcA9 LEU 178 H -0.11 0.29 -0.21 -0.55 8.37 7.79 2jzcA9 LEU 178 HA -0.10 0.02 0.40 -0.75 4.35 3.91 2jzcA9 LEU 178 HB2 -0.20 0.05 0.06 -0.04 1.64 1.50 2jzcA9 LEU 178 HB3 -0.17 -0.02 0.08 -0.04 1.64 1.50 2jzcA9 LEU 178 HG -0.16 0.13 0.16 -0.04 1.64 1.73 2jzcA9 LEU 178 HD13 -0.28 -0.03 0.07 -0.04 0.93 0.64 2jzcA9 LEU 178 HD23 -0.12 -0.02 -0.01 -0.04 0.89 0.69 2jzcA9 GLY 179 H -0.15 0.02 -0.60 -0.55 8.43 7.15 2jzcA9 GLY 179 HA2 -0.11 0.04 0.31 -0.51 4.01 3.74 2jzcA9 GLY 179 HA3 -0.03 0.15 0.77 -0.51 4.01 4.39 2jzcA9 TYR 180 H -0.45 0.25 0.22 -0.55 8.29 7.75 2jzcA9 TYR 180 HA 0.01 -0.11 0.31 -0.75 4.56 4.01 2jzcA9 TYR 180 HB2 -0.02 0.16 -0.10 -0.04 3.06 3.05 2jzcA9 TYR 180 HB3 0.01 0.00 0.16 -0.04 2.98 3.11 2jzcA9 TYR 180 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 2jzcA9 TYR 180 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2jzcA9 VAL 181 H -0.10 0.03 -0.50 -0.55 8.24 7.12 2jzcA9 VAL 181 HA -0.45 0.17 0.28 -0.75 4.13 3.37 2jzcA9 VAL 181 HB -0.39 0.04 0.01 -0.04 2.12 1.74 2jzcA9 VAL 181 HG13 -0.07 -0.04 -0.11 -0.04 0.97 0.71 2jzcA9 VAL 181 HG23 -0.89 0.01 -0.11 -0.04 0.95 -0.08 2jzcA9 TRP 182 H 0.19 -0.05 -0.26 -0.55 7.97 7.29 2jzcA9 TRP 182 HA 0.11 0.22 0.50 -0.75 4.62 4.69 2jzcA9 TRP 182 HB2 0.23 -0.15 0.00 -0.04 3.23 3.28 2jzcA9 TRP 182 HB3 0.14 0.09 0.23 -0.04 3.23 3.64 2jzcA9 TRP 182 HD1 0.07 -0.11 0.20 -0.04 7.22 7.34 2jzcA9 TRP 182 HE1 0.04 0.16 0.08 -0.04 10.20 10.44 2jzcA9 TRP 182 HE3 0.08 -0.16 -0.08 -0.04 7.59 7.39 2jzcA9 TRP 182 HZ2 0.02 0.08 0.12 -0.04 7.44 7.63 2jzcA9 TRP 182 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 2jzcA9 TRP 182 HH2 0.01 0.07 -0.00 -0.04 7.19 7.22 2jzcA9 SER 183 H 0.25 0.30 -0.09 -0.55 8.46 8.36 2jzcA9 SER 183 HA 0.15 0.16 0.88 -0.75 4.49 4.92 2jzcA9 SER 183 HB2 0.14 -0.03 0.00 -0.04 3.95 4.02 2jzcA9 SER 183 HB3 0.21 0.01 0.09 -0.04 3.93 4.20 2jzcA9 CYS 184 H 0.08 0.48 0.21 -0.55 8.50 8.73 2jzcA9 CYS 184 HA 0.08 0.01 0.57 -0.75 4.58 4.48 2jzcA9 CYS 184 HB2 0.11 0.16 -0.18 -0.04 2.97 3.02 2jzcA9 CYS 184 HB3 0.08 -0.02 -0.12 -0.04 2.97 2.87 2jzcA9 ALA 185 H 0.05 0.10 0.12 -0.55 8.40 8.12 2jzcA9 ALA 185 HA 0.02 0.13 0.75 -0.75 4.34 4.49 2jzcA9 ALA 185 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2jzcA9 PRO 186 HA 0.04 0.10 0.32 -0.51 4.44 4.39 2jzcA9 PRO 186 HB2 0.06 0.02 0.08 -0.04 2.28 2.40 2jzcA9 PRO 186 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 2jzcA9 PRO 186 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 2jzcA9 PRO 186 HG3 0.10 -0.01 -0.03 -0.04 2.03 2.05 2jzcA9 PRO 186 HD2 0.02 0.24 0.18 -0.04 3.68 4.08 2jzcA9 PRO 186 HD3 0.02 0.05 0.05 -0.04 3.65 3.73 2jzcA9 THR 187 H 0.04 0.41 0.30 -0.55 8.28 8.48 2jzcA9 THR 187 HA 0.03 0.18 0.78 -0.75 4.39 4.63 2jzcA9 THR 187 HB 0.02 -0.12 0.05 -0.04 4.32 4.24 2jzcA9 THR 187 HG23 0.02 -0.02 0.04 -0.04 1.22 1.22 2jzcA9 GLU 188 H 0.03 0.20 0.13 -0.55 8.60 8.40 2jzcA9 GLU 188 HA 0.04 0.12 0.33 -0.75 4.29 4.03 2jzcA9 GLU 188 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 2jzcA9 GLU 188 HB3 0.02 -0.07 0.15 -0.04 1.99 2.04 2jzcA9 GLU 188 HG2 0.01 0.04 -0.18 -0.04 2.34 2.18 2jzcA9 GLU 188 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2jzcA9 THR 189 H 0.02 0.06 -0.09 -0.55 8.28 7.72 2jzcA9 THR 189 HA 0.02 0.17 0.50 -0.75 4.39 4.32 2jzcA9 THR 189 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 2jzcA9 THR 189 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 2jzcA9 GLY 190 H 0.02 -0.03 -0.19 -0.55 8.43 7.69 2jzcA9 GLY 190 HA2 0.03 0.07 0.39 -0.51 4.01 3.99 2jzcA9 GLY 190 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 2jzcA9 LEU 191 H 0.04 0.73 -0.15 -0.55 8.37 8.45 2jzcA9 LEU 191 HA 0.06 0.02 0.25 -0.75 4.35 3.92 2jzcA9 LEU 191 HB2 0.06 0.10 0.04 -0.04 1.64 1.80 2jzcA9 LEU 191 HB3 0.07 0.07 -0.05 -0.04 1.64 1.68 2jzcA9 LEU 191 HG 0.15 0.00 -0.11 -0.04 1.64 1.64 2jzcA9 LEU 191 HD13 0.11 0.01 -0.11 -0.04 0.93 0.89 2jzcA9 LEU 191 HD23 0.06 -0.03 -0.13 -0.04 0.89 0.75 2jzcA9 ILE 192 H 0.04 0.26 -0.38 -0.55 8.25 7.62 2jzcA9 ILE 192 HA 0.03 0.06 0.39 -0.75 4.18 3.91 2jzcA9 ILE 192 HB 0.02 0.12 0.16 -0.04 1.89 2.15 2jzcA9 ILE 192 HG12 0.01 -0.01 0.03 -0.04 1.49 1.47 2jzcA9 ILE 192 HG13 0.02 0.16 0.16 -0.04 1.21 1.51 2jzcA9 ILE 192 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 2jzcA9 ILE 192 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2jzcA9 ALA 193 H 0.03 0.38 -0.12 -0.55 8.40 8.16 2jzcA9 ALA 193 HA 0.04 0.04 0.40 -0.75 4.34 4.06 2jzcA9 ALA 193 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 2jzcA9 GLY 194 H 0.06 0.67 -0.04 -0.55 8.43 8.57 2jzcA9 GLY 194 HA2 0.13 0.04 0.30 -0.51 4.01 3.97 2jzcA9 GLY 194 HA3 0.09 -0.00 0.20 -0.51 4.01 3.78 2jzcA9 LEU 195 H 0.06 0.44 -0.41 -0.55 8.37 7.91 2jzcA9 LEU 195 HA 0.05 0.01 0.38 -0.75 4.35 4.03 2jzcA9 LEU 195 HB2 0.08 0.12 0.11 -0.04 1.64 1.90 2jzcA9 LEU 195 HB3 0.05 0.05 0.05 -0.04 1.64 1.75 2jzcA9 LEU 195 HG 0.14 -0.03 -0.06 -0.04 1.64 1.65 2jzcA9 LEU 195 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 2jzcA9 LEU 195 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.86 2jzcA9 ARG 196 H 0.05 0.65 -0.03 -0.55 8.46 8.58 2jzcA9 ARG 196 HA 0.04 0.06 0.33 -0.75 4.34 4.02 2jzcA9 ARG 196 HB2 0.03 0.03 0.11 -0.04 1.90 2.03 2jzcA9 ARG 196 HB3 0.04 0.02 0.12 -0.04 1.80 1.94 2jzcA9 ARG 196 HG2 0.02 -0.07 -0.05 -0.04 1.67 1.53 2jzcA9 ARG 196 HG3 0.04 0.05 -0.08 -0.04 1.67 1.63 2jzcA9 ARG 196 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2jzcA9 ARG 196 HD3 0.02 0.04 0.01 -0.04 3.22 3.24 2jzcA9 ALA 197 H 0.09 0.73 -0.10 -0.55 8.40 8.58 2jzcA9 ALA 197 HA 0.11 -0.01 0.38 -0.75 4.34 4.07 2jzcA9 ALA 197 HB3 0.17 0.01 0.09 -0.04 1.41 1.63 2jzcA9 SER 198 H 0.17 0.49 -0.08 -0.55 8.46 8.49 2jzcA9 SER 198 HA 0.48 0.15 0.53 -0.75 4.49 4.90 2jzcA9 SER 198 HB2 -0.43 -0.36 0.22 -0.04 3.95 3.34 2jzcA9 SER 198 HB3 -0.07 0.10 0.16 -0.04 3.93 4.09 2jzcA9 GLN 199 H 0.09 0.27 -0.70 -0.55 8.47 7.58 2jzcA9 GLN 199 HA 0.05 0.12 0.76 -0.75 4.36 4.53 2jzcA9 GLN 199 HB2 0.04 0.00 0.04 -0.04 2.15 2.19 2jzcA9 GLN 199 HB3 0.04 -0.04 0.12 -0.04 2.02 2.10 2jzcA9 GLN 199 HG2 0.02 -0.09 0.05 -0.04 2.40 2.35 2jzcA9 GLN 199 HG3 0.03 -0.01 0.16 -0.04 2.39 2.53 2jzcA9 GLN 199 HE21 0.03 -0.03 0.04 -0.04 6.97 6.97 2jzcA9 GLN 199 HE22 0.02 0.01 0.05 -0.04 7.69 7.74 2jzcA9 THR 200 H 0.12 0.19 -0.29 -0.55 8.28 7.76 2jzcA9 THR 200 HA 0.05 0.03 0.71 -0.75 4.39 4.43 2jzcA9 THR 200 HB 0.07 0.03 0.09 -0.04 4.32 4.47 2jzcA9 THR 200 HG23 0.04 -0.06 0.00 -0.04 1.22 1.16 2jzcA9 GLU 201 H 0.16 0.46 0.27 -0.55 8.60 8.94 2jzcA9 GLU 201 HA 0.08 0.06 0.72 -0.75 4.29 4.40 2jzcA9 GLU 201 HB2 0.04 -0.01 0.04 -0.04 2.09 2.11 2jzcA9 GLU 201 HB3 0.05 0.00 -0.08 -0.04 1.99 1.92 2jzcA9 GLU 201 HG2 0.11 0.04 0.09 -0.04 2.34 2.54 2jzcA9 GLU 201 HG3 0.12 0.06 -0.05 -0.04 2.34 2.43 2jzcA9 LYS 202 H 0.09 0.16 0.19 -0.55 8.42 8.30 2jzcA9 LYS 202 HA 0.42 0.15 0.85 -0.75 4.32 4.98 2jzcA9 LYS 202 HB2 0.12 -0.07 0.07 -0.04 1.87 1.95 2jzcA9 LYS 202 HB3 0.23 0.08 0.04 -0.04 1.79 2.09 2jzcA9 LYS 202 HG2 0.15 -0.15 -0.40 -0.04 1.46 1.02 2jzcA9 LYS 202 HG3 0.13 0.02 -0.05 -0.04 1.46 1.51 2jzcA9 LYS 202 HD2 0.26 0.03 -0.12 -0.04 1.69 1.82 2jzcA9 LYS 202 HD3 0.41 0.18 -0.00 -0.04 1.68 2.23 2jzcA9 LYS 202 HE2 0.11 -0.09 -0.08 -0.04 2.99 2.89 2jzcA9 LYS 202 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 2jzcA9 LEU 203 H -0.04 0.15 0.08 -0.55 8.37 8.01 2jzcA9 LEU 203 HA -0.15 0.13 0.65 -0.75 4.35 4.22 2jzcA9 LEU 203 HB2 -0.85 0.05 0.08 -0.04 1.64 0.88 2jzcA9 LEU 203 HB3 -0.39 0.11 0.10 -0.04 1.64 1.42 2jzcA9 LEU 203 HG -0.21 -0.06 0.14 -0.04 1.64 1.46 2jzcA9 LEU 203 HD13 -0.32 0.03 -0.05 -0.04 0.93 0.54 2jzcA9 LEU 203 HD23 -0.35 -0.02 0.04 -0.04 0.89 0.52 2jzcA9 LYS 204 H -0.14 0.03 0.12 -0.55 8.42 7.86 2jzcA9 LYS 204 HA -0.01 0.15 0.45 -0.75 4.32 4.16 2jzcA9 LYS 204 HB2 -0.08 -0.07 0.02 -0.04 1.87 1.69 2jzcA9 LYS 204 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.69 2jzcA9 LYS 204 HG2 -0.03 0.06 0.01 -0.04 1.46 1.46 2jzcA9 LYS 204 HG3 -0.08 -0.03 0.07 -0.04 1.46 1.37 2jzcA9 LYS 204 HD2 -0.08 -0.04 0.02 -0.04 1.69 1.55 2jzcA9 LYS 204 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.62 2jzcA9 LYS 204 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 2jzcA9 LYS 204 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 2jzcA9 PRO 205 HA 0.11 0.18 0.38 -0.51 4.44 4.60 2jzcA9 PRO 205 HB2 0.11 -0.06 0.06 -0.04 2.28 2.34 2jzcA9 PRO 205 HB3 0.08 0.10 0.10 -0.04 2.02 2.26 2jzcA9 PRO 205 HG2 0.05 -0.01 0.09 -0.04 2.03 2.12 2jzcA9 PRO 205 HG3 0.06 0.11 0.10 -0.04 2.03 2.26 2jzcA9 PRO 205 HD2 0.04 0.02 0.17 -0.04 3.68 3.87 2jzcA9 PRO 205 HD3 0.04 0.20 0.23 -0.04 3.65 4.07 2jzcA9 PHE 206 H 0.13 0.08 -0.27 -0.55 8.34 7.72 2jzcA9 PHE 206 HA 0.01 0.15 0.67 -0.75 4.62 4.70 2jzcA9 PHE 206 HB2 0.01 0.04 -0.15 -0.04 3.15 3.01 2jzcA9 PHE 206 HB3 0.00 -0.04 0.10 -0.04 3.06 3.09 2jzcA9 PHE 206 HD2 0.01 0.01 -0.00 -0.04 7.28 7.25 2jzcA9 PHE 206 HE2 0.02 -0.11 -0.06 -0.04 7.38 7.19 2jzcA9 PHE 206 HZ 0.08 -0.14 -0.21 -0.04 7.32 7.01 2jzcA9 PRO 207 HA -0.16 0.12 0.55 -0.51 4.44 4.43 2jzcA9 PRO 207 HB2 -0.21 -0.00 0.05 -0.04 2.28 2.07 2jzcA9 PRO 207 HB3 -0.17 0.03 0.08 -0.04 2.02 1.92 2jzcA9 PRO 207 HG2 -0.29 -0.13 0.14 -0.04 2.03 1.71 2jzcA9 PRO 207 HG3 -0.23 0.12 0.07 -0.04 2.03 1.94 2jzcA9 PRO 207 HD2 -0.27 0.05 0.10 -0.04 3.68 3.53 2jzcA9 PRO 207 HD3 -0.09 0.47 -0.23 -0.04 3.65 3.75 2jzcA9 VAL 208 H -0.37 0.13 0.10 -0.55 8.24 7.55 2jzcA9 VAL 208 HA -0.20 0.08 0.45 -0.75 4.13 3.71 2jzcA9 VAL 208 HB -0.20 0.01 0.11 -0.04 2.12 2.00 2jzcA9 VAL 208 HG13 -0.03 -0.06 0.03 -0.04 0.97 0.87 2jzcA9 VAL 208 HG23 -0.18 0.04 0.06 -0.04 0.95 0.83 2jzcA9 SER 209 H -0.09 0.12 0.13 -0.55 8.46 8.07 2jzcA9 SER 209 HA 0.16 0.24 0.43 -0.75 4.49 4.57 2jzcA9 SER 209 HB2 0.03 -0.08 0.07 -0.04 3.95 3.92 2jzcA9 SER 209 HB3 0.09 0.04 0.15 -0.04 3.93 4.18 2jzcA9 HIS 210 H -0.01 0.15 -1.06 -0.55 8.41 6.94 2jzcA9 HIS 210 HA 0.11 -0.07 0.23 -0.75 4.63 4.15 2jzcA9 HIS 210 HB2 0.41 0.09 -0.08 -0.04 3.26 3.64 2jzcA9 HIS 210 HB3 0.21 0.22 -0.06 -0.04 3.20 3.52 2jzcA9 HIS 210 HD2 0.15 -0.06 -0.04 -0.04 6.97 6.98 2jzcA9 HIS 210 HE1 0.13 0.04 -0.01 -0.04 7.75 7.86 2jzcA9 ASN 211 H 0.03 0.05 -0.09 -0.55 8.53 7.97 2jzcA9 ASN 211 HA -0.02 0.22 0.78 -0.75 4.76 4.98 2jzcA9 ASN 211 HB2 0.01 0.00 0.01 -0.04 2.88 2.86 2jzcA9 ASN 211 HB3 0.03 0.01 -0.00 -0.04 2.79 2.78 2jzcA9 ASN 211 HD21 -0.02 0.01 -0.13 -0.04 7.03 6.86 2jzcA9 ASN 211 HD22 0.01 0.09 -0.12 -0.04 7.74 7.67 2jzcA9 PRO 212 HA 0.01 0.11 0.33 -0.51 4.44 4.38 2jzcA9 PRO 212 HB2 0.11 0.00 -0.01 -0.04 2.28 2.35 2jzcA9 PRO 212 HB3 0.07 0.07 -0.01 -0.04 2.02 2.11 2jzcA9 PRO 212 HG2 0.15 0.13 0.04 -0.04 2.03 2.30 2jzcA9 PRO 212 HG3 0.07 0.11 0.04 -0.04 2.03 2.21 2jzcA9 PRO 212 HD2 0.08 0.08 0.11 -0.04 3.68 3.92 2jzcA9 PRO 212 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 2jzcA9 SER 213 H 0.07 0.15 -0.25 -0.55 8.46 7.88 2jzcA9 SER 213 HA 0.05 0.03 0.34 -0.75 4.49 4.16 2jzcA9 SER 213 HB2 0.23 0.06 -0.04 -0.04 3.95 4.16 2jzcA9 SER 213 HB3 0.21 0.03 -0.05 -0.04 3.93 4.08 2jzcA9 PHE 214 H -0.13 0.12 -0.37 -0.55 8.34 7.41 2jzcA9 PHE 214 HA -0.06 0.07 0.41 -0.75 4.62 4.28 2jzcA9 PHE 214 HB2 -0.39 0.09 0.10 -0.04 3.15 2.91 2jzcA9 PHE 214 HB3 -0.20 0.05 0.14 -0.04 3.06 3.01 2jzcA9 PHE 214 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.16 2jzcA9 PHE 214 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2jzcA9 PHE 214 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2jzcA9 GLU 215 H 0.05 0.68 -0.06 -0.55 8.60 8.72 2jzcA9 GLU 215 HA -0.07 0.03 0.35 -0.75 4.29 3.84 2jzcA9 GLU 215 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 2jzcA9 GLU 215 HB3 -0.04 0.01 0.10 -0.04 1.99 2.01 2jzcA9 GLU 215 HG2 -0.06 -0.04 -0.17 -0.04 2.34 2.03 2jzcA9 GLU 215 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2jzcA9 ARG 216 H -0.09 0.41 -0.41 -0.55 8.46 7.80 2jzcA9 ARG 216 HA -0.17 -0.01 0.46 -0.75 4.34 3.88 2jzcA9 ARG 216 HB2 -0.07 0.20 0.18 -0.04 1.90 2.17 2jzcA9 ARG 216 HB3 -0.09 -0.09 0.06 -0.04 1.80 1.64 2jzcA9 ARG 216 HG2 -0.16 0.07 0.09 -0.04 1.67 1.62 2jzcA9 ARG 216 HG3 -0.10 -0.06 0.02 -0.04 1.67 1.49 2jzcA9 ARG 216 HD2 -0.63 -0.01 0.06 -0.04 3.22 2.60 2jzcA9 ARG 216 HD3 -0.58 -0.06 0.04 -0.04 3.22 2.57 2jzcA9 LEU 217 H -0.16 0.44 -0.16 -0.55 8.37 7.94 2jzcA9 LEU 217 HA -0.09 -0.05 0.41 -0.75 4.35 3.87 2jzcA9 LEU 217 HB2 -0.14 0.03 0.21 -0.04 1.64 1.70 2jzcA9 LEU 217 HB3 -0.49 0.12 0.14 -0.04 1.64 1.37 2jzcA9 LEU 217 HG -0.09 -0.02 -0.00 -0.04 1.64 1.48 2jzcA9 LEU 217 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2jzcA9 LEU 217 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 2jzcA9 LEU 218 H -0.33 0.45 -0.27 -0.55 8.37 7.68 2jzcA9 LEU 218 HA -0.16 0.06 0.39 -0.75 4.35 3.88 2jzcA9 LEU 218 HB2 -0.14 0.16 0.10 -0.04 1.64 1.72 2jzcA9 LEU 218 HB3 -0.11 -0.02 0.08 -0.04 1.64 1.56 2jzcA9 LEU 218 HG -0.58 0.18 0.05 -0.04 1.64 1.24 2jzcA9 LEU 218 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.84 2jzcA9 LEU 218 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.45 2jzcA9 VAL 219 H -0.10 0.35 -0.45 -0.55 8.24 7.49 2jzcA9 VAL 219 HA -0.02 0.07 0.58 -0.75 4.13 4.00 2jzcA9 VAL 219 HB -0.01 0.09 0.23 -0.04 2.12 2.39 2jzcA9 VAL 219 HG13 0.08 -0.03 -0.00 -0.04 0.97 0.98 2jzcA9 VAL 219 HG23 -0.05 0.04 0.09 -0.04 0.95 0.99 2jzcA9 GLU 220 H -0.04 0.49 0.09 -0.55 8.60 8.60 2jzcA9 GLU 220 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 2jzcA9 GLU 220 HB2 -0.02 0.11 0.10 -0.04 2.09 2.24 2jzcA9 GLU 220 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 2jzcA9 GLU 220 HG2 0.03 -0.07 0.04 -0.04 2.34 2.29 2jzcA9 GLU 220 HG3 0.00 0.10 0.07 -0.04 2.34 2.47 2jzcA9 THR 221 H -0.03 0.18 -0.80 -0.55 8.28 7.07 2jzcA9 THR 221 HA 0.01 -0.00 0.40 -0.75 4.39 4.04 2jzcA9 THR 221 HB -0.01 0.18 0.14 -0.04 4.32 4.59 2jzcA9 THR 221 HG23 0.07 -0.03 0.01 -0.04 1.22 1.22 2jzcA9 ILE 222 H 0.01 0.33 -0.19 -0.55 8.25 7.85 2jzcA9 ILE 222 HA 0.01 -0.02 0.31 -0.75 4.18 3.73 2jzcA9 ILE 222 HB 0.01 -0.08 0.19 -0.04 1.89 1.97 2jzcA9 ILE 222 HG12 0.00 0.22 -0.63 -0.04 1.49 1.05 2jzcA9 ILE 222 HG13 0.04 0.10 -0.11 -0.04 1.21 1.20 2jzcA9 ILE 222 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.90 2jzcA9 ILE 222 HD13 -0.03 -0.06 -0.01 -0.04 0.88 0.75 2jzcA9 TYR 223 H 0.07 0.17 -0.59 -0.55 8.29 7.39 2jzcA9 TYR 223 HA -0.02 0.00 0.53 -0.75 4.56 4.32 2jzcA9 TYR 223 HB2 -0.02 0.14 -0.12 -0.04 3.06 3.02 2jzcA9 TYR 223 HB3 -0.02 0.05 -0.07 -0.04 2.98 2.90 2jzcA9 TYR 223 HD2 -0.01 0.06 -0.04 -0.04 7.15 7.12 2jzcA9 TYR 223 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.81 2jzcA9 SER 224 H -1.34 0.11 0.04 -0.55 8.46 6.72 2jzcA9 SER 224 HA -0.42 0.04 0.19 -0.75 4.49 3.55 2jzcA9 SER 224 HB2 -0.07 -0.01 -0.06 -0.04 3.95 3.76 2jzcA9 SER 224 HB3 0.03 0.18 -0.18 -0.04 3.93 3.91