============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 4 1.040 -17.420 -4.070 3.135 -99.200 -91.000 TRP6 4 1.020 -15.797 -2.406 3.515 -99.200 -91.000 PHE 31 1.000 0.872 3.704 3.117 -99.200 -91.000 TYR 40 0.840 -5.144 6.381 7.767 -99.200 -91.000 PHE 48 1.000 9.926 -0.898 -14.142 -99.200 -91.000 HIS 62 0.900 0.027 21.338 5.144 -99.200 -91.000 TRP 67 1.040 -0.357 16.022 2.929 -99.200 -91.000 TRP6 67 1.020 -0.908 16.703 0.739 -99.200 -91.000 HIS 76 0.900 5.319 16.085 1.355 -99.200 -91.000 PHE 77 1.000 2.859 9.917 -4.858 -99.200 -91.000 TYR 80 0.840 -9.650 12.217 3.963 -99.200 -91.000 PHE 83 1.000 -8.020 14.860 -5.336 -99.200 -91.000 TYR 90 0.840 4.568 8.479 -10.399 -99.200 -91.000 TYR 95 0.840 -10.329 0.342 -4.791 -99.200 -91.000 HIS 125 0.900 -18.896 -31.291 -2.043 -99.200 -91.000 HIS 126 0.900 -21.483 -24.893 -1.134 -99.200 -91.000 HIS 127 0.900 -26.225 -31.761 -7.264 -99.200 -91.000 HIS 128 0.900 -28.001 -28.384 -0.063 -99.200 -91.000 HIS 129 0.900 -30.171 -34.801 -5.592 -99.200 -91.000 HIS 130 0.900 -32.017 -33.388 1.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzaA2 MET 1 HA 0.65 -0.13 0.15 -0.75 4.52 4.44 2jzaA2 MET 1 HB2 0.05 0.01 0.10 -0.04 2.15 2.26 2jzaA2 MET 1 HB3 0.14 0.06 0.03 -0.04 2.03 2.22 2jzaA2 MET 1 HG2 -0.22 -0.03 -0.04 -0.04 2.63 2.31 2jzaA2 MET 1 HG3 -0.18 -0.01 -0.00 -0.04 2.56 2.33 2jzaA2 MET 1 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 2jzaA2 SER 2 H 0.32 0.04 0.09 -0.55 8.46 8.37 2jzaA2 SER 2 HA 0.08 0.26 0.95 -0.75 4.49 5.03 2jzaA2 SER 2 HB2 0.07 0.05 0.04 -0.04 3.95 4.07 2jzaA2 SER 2 HB3 0.05 -0.08 0.13 -0.04 3.93 3.99 2jzaA2 GLN 3 H -0.03 0.04 0.09 -0.55 8.47 8.02 2jzaA2 GLN 3 HA -0.05 0.28 0.78 -0.75 4.36 4.61 2jzaA2 GLN 3 HB2 -0.29 -0.04 0.08 -0.04 2.15 1.86 2jzaA2 GLN 3 HB3 -0.18 0.02 0.21 -0.04 2.02 2.03 2jzaA2 GLN 3 HG2 -0.06 0.09 -0.05 -0.04 2.40 2.34 2jzaA2 GLN 3 HG3 -0.06 -0.08 -0.12 -0.04 2.39 2.09 2jzaA2 GLN 3 HE21 -0.08 -0.04 -0.01 -0.04 6.97 6.80 2jzaA2 GLN 3 HE22 -0.06 0.00 -0.02 -0.04 7.69 7.57 2jzaA2 TRP 4 H 0.20 0.08 -0.48 -0.55 7.97 7.22 2jzaA2 TRP 4 HA -0.00 0.36 0.73 -0.75 4.62 4.96 2jzaA2 TRP 4 HB2 -0.00 -0.01 -0.01 -0.04 3.23 3.16 2jzaA2 TRP 4 HB3 -0.00 0.02 -0.18 -0.04 3.23 3.02 2jzaA2 TRP 4 HD1 0.00 -0.21 0.03 -0.04 7.22 7.00 2jzaA2 TRP 4 HE1 0.00 0.02 -0.05 -0.04 10.20 10.13 2jzaA2 TRP 4 HE3 0.00 0.01 -0.64 -0.04 7.59 6.92 2jzaA2 TRP 4 HZ2 0.01 -0.00 -0.11 -0.04 7.44 7.30 2jzaA2 TRP 4 HZ3 0.01 0.01 -0.38 -0.04 7.13 6.72 2jzaA2 TRP 4 HH2 0.01 -0.02 -0.31 -0.04 7.19 6.83 2jzaA2 THR 5 H 0.11 0.62 0.27 -0.55 8.28 8.74 2jzaA2 THR 5 HA 0.08 0.16 0.86 -0.75 4.39 4.73 2jzaA2 THR 5 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 2jzaA2 THR 5 HG23 0.01 0.03 -0.11 -0.04 1.22 1.10 2jzaA2 THR 6 H 0.06 0.18 0.09 -0.55 8.28 8.06 2jzaA2 THR 6 HA 0.05 0.04 0.46 -0.75 4.39 4.19 2jzaA2 THR 6 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2jzaA2 THR 6 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.99 2jzaA2 VAL 7 H 0.04 0.58 0.37 -0.55 8.24 8.68 2jzaA2 VAL 7 HA 0.01 0.11 0.64 -0.75 4.13 4.14 2jzaA2 VAL 7 HB 0.02 -0.07 0.26 -0.04 2.12 2.30 2jzaA2 VAL 7 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2jzaA2 VAL 7 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2jzaA2 CYS 8 H 0.01 0.26 0.26 -0.55 8.50 8.49 2jzaA2 CYS 8 HA 0.00 0.19 0.74 -0.75 4.58 4.76 2jzaA2 CYS 8 HB2 -0.00 -0.01 -0.07 -0.04 2.97 2.85 2jzaA2 CYS 8 HB3 -0.00 -0.02 0.12 -0.04 2.97 3.02 2jzaA2 LYS 9 H -0.00 0.16 0.17 -0.55 8.42 8.20 2jzaA2 LYS 9 HA -0.00 0.35 1.02 -0.75 4.32 4.93 2jzaA2 LYS 9 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.94 2jzaA2 LYS 9 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 2jzaA2 LYS 9 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.43 2jzaA2 LYS 9 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2jzaA2 LYS 9 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2jzaA2 LYS 9 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2jzaA2 LYS 9 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.92 2jzaA2 LYS 9 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2jzaA2 LEU 10 H -0.00 0.61 0.29 -0.55 8.37 8.73 2jzaA2 LEU 10 HA 0.00 0.10 0.38 -0.75 4.35 4.07 2jzaA2 LEU 10 HB2 -0.00 -0.04 -0.00 -0.04 1.64 1.56 2jzaA2 LEU 10 HB3 -0.01 0.00 0.05 -0.04 1.64 1.65 2jzaA2 LEU 10 HG 0.00 0.09 -0.10 -0.04 1.64 1.60 2jzaA2 LEU 10 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2jzaA2 LEU 10 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2jzaA2 ASP 11 H -0.00 0.03 -0.20 -0.55 8.40 7.67 2jzaA2 ASP 11 HA -0.00 0.16 0.37 -0.75 4.63 4.40 2jzaA2 ASP 11 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 2jzaA2 ASP 11 HB3 -0.00 -0.07 0.03 -0.04 2.70 2.62 2jzaA2 ASP 12 H -0.00 0.12 -0.41 -0.55 8.40 7.56 2jzaA2 ASP 12 HA -0.00 0.15 0.53 -0.75 4.63 4.55 2jzaA2 ASP 12 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.63 2jzaA2 ASP 12 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 2jzaA2 ILE 13 H -0.00 0.10 -0.57 -0.55 8.25 7.22 2jzaA2 ILE 13 HA -0.01 -0.02 0.59 -0.75 4.18 3.98 2jzaA2 ILE 13 HB 0.00 0.12 0.14 -0.04 1.89 2.12 2jzaA2 ILE 13 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.31 2jzaA2 ILE 13 HG13 -0.00 0.21 -0.04 -0.04 1.21 1.34 2jzaA2 ILE 13 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 2jzaA2 ILE 13 HD13 0.00 -0.04 -0.16 -0.04 0.88 0.64 2jzaA2 LEU 14 H -0.01 0.06 0.13 -0.55 8.37 8.00 2jzaA2 LEU 14 HA 0.00 0.11 0.23 -0.75 4.35 3.93 2jzaA2 LEU 14 HB2 -0.01 -0.13 0.02 -0.04 1.64 1.49 2jzaA2 LEU 14 HB3 0.00 0.10 -0.10 -0.04 1.64 1.60 2jzaA2 LEU 14 HG -0.00 0.05 0.01 -0.04 1.64 1.66 2jzaA2 LEU 14 HD13 -0.01 0.00 0.11 -0.04 0.93 0.99 2jzaA2 LEU 14 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2jzaA2 PRO 15 HA 0.03 0.13 0.55 -0.51 4.44 4.63 2jzaA2 PRO 15 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 2jzaA2 PRO 15 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 2jzaA2 PRO 15 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 2jzaA2 PRO 15 HG3 0.01 0.13 0.10 -0.04 2.03 2.24 2jzaA2 PRO 15 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 2jzaA2 PRO 15 HD3 0.01 0.20 0.16 -0.04 3.65 3.97 2jzaA2 GLY 16 H 0.05 0.64 0.32 -0.55 8.43 8.90 2jzaA2 GLY 16 HA2 0.06 -0.00 0.36 -0.51 4.01 3.92 2jzaA2 GLY 16 HA3 0.04 0.10 0.79 -0.51 4.01 4.42 2jzaA2 THR 17 H 0.04 0.24 0.16 -0.55 8.28 8.18 2jzaA2 THR 17 HA -0.01 0.19 0.79 -0.75 4.39 4.61 2jzaA2 THR 17 HB -0.05 -0.26 0.10 -0.04 4.32 4.06 2jzaA2 THR 17 HG23 -0.01 0.01 -0.34 -0.04 1.22 0.84 2jzaA2 GLY 18 H -0.14 0.12 -0.04 -0.55 8.43 7.83 2jzaA2 GLY 18 HA2 -0.35 0.49 0.21 -0.51 4.01 3.85 2jzaA2 GLY 18 HA3 -0.89 0.02 0.37 -0.51 4.01 2.99 2jzaA2 VAL 19 H -0.21 0.33 0.15 -0.55 8.24 7.95 2jzaA2 VAL 19 HA -0.21 0.17 0.90 -0.75 4.13 4.24 2jzaA2 VAL 19 HB -0.08 -0.03 0.11 -0.04 2.12 2.08 2jzaA2 VAL 19 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 2jzaA2 VAL 19 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 2jzaA2 CYS 20 H -0.08 0.02 0.15 -0.55 8.50 8.04 2jzaA2 CYS 20 HA -0.04 0.20 0.03 -0.75 4.58 4.02 2jzaA2 CYS 20 HB2 -0.02 0.06 -0.25 -0.04 2.97 2.71 2jzaA2 CYS 20 HB3 -0.03 0.05 -0.18 -0.04 2.97 2.77 2jzaA2 ALA 21 H -0.03 0.77 0.39 -0.55 8.40 8.99 2jzaA2 ALA 21 HA -0.03 0.14 0.81 -0.75 4.34 4.51 2jzaA2 ALA 21 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2jzaA2 LEU 22 H -0.02 0.17 0.07 -0.55 8.37 8.04 2jzaA2 LEU 22 HA -0.03 0.18 0.57 -0.75 4.35 4.31 2jzaA2 LEU 22 HB2 -0.02 0.01 -0.06 -0.04 1.64 1.53 2jzaA2 LEU 22 HB3 -0.02 -0.00 0.10 -0.04 1.64 1.68 2jzaA2 LEU 22 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 2jzaA2 LEU 22 HD13 -0.02 0.01 -0.49 -0.04 0.93 0.39 2jzaA2 LEU 22 HD23 -0.03 0.02 -0.35 -0.04 0.89 0.49 2jzaA2 VAL 23 H -0.05 0.76 0.15 -0.55 8.24 8.55 2jzaA2 VAL 23 HA -0.03 0.18 0.90 -0.75 4.13 4.42 2jzaA2 VAL 23 HB -0.08 0.02 0.10 -0.04 2.12 2.12 2jzaA2 VAL 23 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.75 2jzaA2 VAL 23 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 2jzaA2 GLU 24 H -0.03 0.23 0.01 -0.55 8.60 8.27 2jzaA2 GLU 24 HA -0.03 0.06 0.35 -0.75 4.29 3.92 2jzaA2 GLU 24 HB2 -0.05 0.11 0.34 -0.04 2.09 2.45 2jzaA2 GLU 24 HB3 -0.04 0.05 0.09 -0.04 1.99 2.05 2jzaA2 GLU 24 HG2 -0.04 -0.05 -0.19 -0.04 2.34 2.02 2jzaA2 GLU 24 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.23 2jzaA2 GLN 25 H -0.05 0.18 0.29 -0.55 8.47 8.35 2jzaA2 GLN 25 HA -0.03 0.08 0.02 -0.75 4.36 3.68 2jzaA2 GLN 25 HB2 -0.02 -0.03 0.17 -0.04 2.15 2.23 2jzaA2 GLN 25 HB3 -0.02 0.15 0.09 -0.04 2.02 2.19 2jzaA2 GLN 25 HG2 -0.02 0.08 0.02 -0.04 2.40 2.44 2jzaA2 GLN 25 HG3 -0.03 -0.06 -0.14 -0.04 2.39 2.13 2jzaA2 GLN 25 HE21 -0.04 -0.05 -0.13 -0.04 6.97 6.71 2jzaA2 GLN 25 HE22 -0.03 0.11 -0.10 -0.04 7.69 7.63 2jzaA2 GLN 26 H -0.06 0.61 0.24 -0.55 8.47 8.72 2jzaA2 GLN 26 HA -0.05 0.14 0.88 -0.75 4.36 4.58 2jzaA2 GLN 26 HB2 -0.15 0.08 0.16 -0.04 2.15 2.20 2jzaA2 GLN 26 HB3 -0.19 0.02 -0.04 -0.04 2.02 1.77 2jzaA2 GLN 26 HG2 -0.08 -0.08 -0.07 -0.04 2.40 2.13 2jzaA2 GLN 26 HG3 -0.15 -0.05 -0.06 -0.04 2.39 2.09 2jzaA2 GLN 26 HE21 -0.09 0.01 0.01 -0.04 6.97 6.86 2jzaA2 GLN 26 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2jzaA2 GLN 27 H -0.03 0.17 0.09 -0.55 8.47 8.15 2jzaA2 GLN 27 HA -0.04 0.48 0.91 -0.75 4.36 4.95 2jzaA2 GLN 27 HB2 -0.01 -0.05 -0.02 -0.04 2.15 2.04 2jzaA2 GLN 27 HB3 -0.01 -0.07 -0.21 -0.04 2.02 1.68 2jzaA2 GLN 27 HG2 -0.02 0.04 -0.34 -0.04 2.40 2.04 2jzaA2 GLN 27 HG3 -0.02 -0.01 -0.33 -0.04 2.39 1.98 2jzaA2 GLN 27 HE21 -0.02 -0.05 -0.17 -0.04 6.97 6.69 2jzaA2 GLN 27 HE22 -0.01 0.64 -0.01 -0.04 7.69 8.27 2jzaA2 ILE 28 H -0.03 0.54 0.21 -0.55 8.25 8.42 2jzaA2 ILE 28 HA 0.04 0.14 0.66 -0.75 4.18 4.27 2jzaA2 ILE 28 HB 0.05 -0.00 -0.28 -0.04 1.89 1.61 2jzaA2 ILE 28 HG12 -0.06 0.02 -0.16 -0.04 1.49 1.25 2jzaA2 ILE 28 HG13 -0.06 0.04 -0.15 -0.04 1.21 1.00 2jzaA2 ILE 28 HG23 0.01 0.00 -0.29 -0.04 0.93 0.61 2jzaA2 ILE 28 HD13 -0.00 -0.04 -0.01 -0.04 0.88 0.78 2jzaA2 ALA 29 H 0.08 0.67 0.23 -0.55 8.40 8.84 2jzaA2 ALA 29 HA -0.07 0.23 0.14 -0.75 4.34 3.89 2jzaA2 ALA 29 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.34 2jzaA2 VAL 30 H -0.09 0.64 0.26 -0.55 8.24 8.50 2jzaA2 VAL 30 HA 0.12 0.16 0.64 -0.75 4.13 4.29 2jzaA2 VAL 30 HB -0.02 -0.02 0.15 -0.04 2.12 2.20 2jzaA2 VAL 30 HG13 0.05 -0.00 -0.26 -0.04 0.97 0.71 2jzaA2 VAL 30 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 2jzaA2 PHE 31 H 0.40 0.93 0.35 -0.55 8.34 9.46 2jzaA2 PHE 31 HA 0.06 0.17 0.89 -0.75 4.62 4.98 2jzaA2 PHE 31 HB2 0.17 0.03 0.27 -0.04 3.15 3.57 2jzaA2 PHE 31 HB3 0.10 0.01 0.02 -0.04 3.06 3.15 2jzaA2 PHE 31 HD2 0.05 0.20 -0.01 -0.04 7.28 7.48 2jzaA2 PHE 31 HE2 -0.00 -0.04 -0.08 -0.04 7.38 7.22 2jzaA2 PHE 31 HZ -0.04 -0.06 -0.13 -0.04 7.32 7.05 2jzaA2 ARG 32 H 0.10 0.66 0.16 -0.55 8.46 8.83 2jzaA2 ARG 32 HA 0.14 0.21 0.84 -0.75 4.34 4.78 2jzaA2 ARG 32 HB2 0.05 -0.04 -0.10 -0.04 1.90 1.77 2jzaA2 ARG 32 HB3 0.05 0.01 0.21 -0.04 1.80 2.02 2jzaA2 ARG 32 HG2 0.06 0.13 0.04 -0.04 1.67 1.85 2jzaA2 ARG 32 HG3 0.05 -0.02 -0.09 -0.04 1.67 1.56 2jzaA2 ARG 32 HD2 0.02 -0.08 -0.11 -0.04 3.22 3.02 2jzaA2 ARG 32 HD3 0.02 0.01 -0.24 -0.04 3.22 2.98 2jzaA2 PRO 33 HA 0.12 0.10 0.41 -0.51 4.44 4.56 2jzaA2 PRO 33 HB2 0.12 0.02 -0.10 -0.04 2.28 2.27 2jzaA2 PRO 33 HB3 0.12 0.02 0.02 -0.04 2.02 2.14 2jzaA2 PRO 33 HG2 0.19 0.02 -0.06 -0.04 2.03 2.15 2jzaA2 PRO 33 HG3 0.22 -0.00 -0.08 -0.04 2.03 2.12 2jzaA2 PRO 33 HD2 0.26 0.17 0.10 -0.04 3.68 4.16 2jzaA2 PRO 33 HD3 0.33 0.21 -0.56 -0.04 3.65 3.60 2jzaA2 ARG 34 H 0.12 0.18 -0.18 -0.55 8.46 8.03 2jzaA2 ARG 34 HA 0.06 0.21 0.88 -0.75 4.34 4.74 2jzaA2 ARG 34 HB2 0.07 0.07 0.01 -0.04 1.90 2.02 2jzaA2 ARG 34 HB3 0.05 -0.11 0.07 -0.04 1.80 1.78 2jzaA2 ARG 34 HG2 0.08 0.06 -0.05 -0.04 1.67 1.72 2jzaA2 ARG 34 HG3 0.13 0.00 -0.12 -0.04 1.67 1.64 2jzaA2 ARG 34 HD2 0.09 0.00 -0.00 -0.04 3.22 3.27 2jzaA2 ARG 34 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.21 2jzaA2 ASN 35 H 0.04 0.16 0.11 -0.55 8.53 8.29 2jzaA2 ASN 35 HA 0.03 0.20 0.61 -0.75 4.76 4.84 2jzaA2 ASN 35 HB2 0.02 -0.06 0.08 -0.04 2.88 2.89 2jzaA2 ASN 35 HB3 0.02 0.03 0.17 -0.04 2.79 2.96 2jzaA2 ASN 35 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 2jzaA2 ASN 35 HD22 0.02 0.04 -0.00 -0.04 7.74 7.76 2jzaA2 ASP 36 H 0.03 -0.16 -0.71 -0.55 8.40 7.02 2jzaA2 ASP 36 HA 0.01 0.20 0.61 -0.75 4.63 4.70 2jzaA2 ASP 36 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 2jzaA2 ASP 36 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2jzaA2 GLU 37 H 0.00 0.08 0.10 -0.55 8.60 8.23 2jzaA2 GLU 37 HA -0.00 0.30 0.66 -0.75 4.29 4.49 2jzaA2 GLU 37 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.05 2jzaA2 GLU 37 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 2jzaA2 GLU 37 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 2jzaA2 GLU 37 HG3 -0.00 -0.04 -0.23 -0.04 2.34 2.03 2jzaA2 GLN 38 H -0.01 -0.05 -0.14 -0.55 8.47 7.72 2jzaA2 GLN 38 HA -0.10 0.07 0.60 -0.75 4.36 4.18 2jzaA2 GLN 38 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.13 2jzaA2 GLN 38 HB3 0.00 -0.05 0.13 -0.04 2.02 2.06 2jzaA2 GLN 38 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 2jzaA2 GLN 38 HG3 -0.34 0.08 -0.20 -0.04 2.39 1.89 2jzaA2 GLN 38 HE21 -0.41 0.26 0.02 -0.04 6.97 6.80 2jzaA2 GLN 38 HE22 -0.17 -0.04 0.05 -0.04 7.69 7.49 2jzaA2 VAL 39 H -0.14 0.15 0.22 -0.55 8.24 7.92 2jzaA2 VAL 39 HA 0.01 0.31 0.89 -0.75 4.13 4.58 2jzaA2 VAL 39 HB 0.04 -0.04 -0.10 -0.04 2.12 1.98 2jzaA2 VAL 39 HG13 0.01 0.04 -0.22 -0.04 0.97 0.76 2jzaA2 VAL 39 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 2jzaA2 TYR 40 H 0.21 0.70 0.20 -0.55 8.29 8.85 2jzaA2 TYR 40 HA 0.07 0.15 0.82 -0.75 4.56 4.84 2jzaA2 TYR 40 HB2 0.13 -0.05 0.21 -0.04 3.06 3.31 2jzaA2 TYR 40 HB3 0.03 0.05 0.06 -0.04 2.98 3.08 2jzaA2 TYR 40 HD2 0.04 0.05 -0.07 -0.04 7.15 7.13 2jzaA2 TYR 40 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.75 2jzaA2 ALA 41 H 0.13 0.21 -0.01 -0.55 8.40 8.19 2jzaA2 ALA 41 HA 0.18 0.36 0.86 -0.75 4.34 4.99 2jzaA2 ALA 41 HB3 0.10 -0.01 -0.08 -0.04 1.41 1.38 2jzaA2 ILE 42 H 0.26 0.59 0.25 -0.55 8.25 8.79 2jzaA2 ILE 42 HA 0.13 0.07 1.05 -0.75 4.18 4.67 2jzaA2 ILE 42 HB 0.06 0.38 0.16 -0.04 1.89 2.46 2jzaA2 ILE 42 HG12 0.24 0.08 0.03 -0.04 1.49 1.81 2jzaA2 ILE 42 HG13 0.21 -0.19 -0.22 -0.04 1.21 0.96 2jzaA2 ILE 42 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.70 2jzaA2 ILE 42 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.61 2jzaA2 SER 43 H 0.11 0.71 0.06 -0.55 8.46 8.78 2jzaA2 SER 43 HA 0.11 0.12 0.57 -0.75 4.49 4.54 2jzaA2 SER 43 HB2 0.09 -0.18 0.27 -0.04 3.95 4.09 2jzaA2 SER 43 HB3 0.12 0.06 0.16 -0.04 3.93 4.23 2jzaA2 ASN 44 H 0.13 0.48 -0.09 -0.55 8.53 8.49 2jzaA2 ASN 44 HA 0.06 0.13 0.78 -0.75 4.76 4.98 2jzaA2 ASN 44 HB2 0.22 0.06 -0.07 -0.04 2.88 3.05 2jzaA2 ASN 44 HB3 0.23 -0.02 0.09 -0.04 2.79 3.06 2jzaA2 ASN 44 HD21 0.20 0.03 -0.16 -0.04 7.03 7.05 2jzaA2 ASN 44 HD22 0.01 0.23 -0.49 -0.04 7.74 7.44 2jzaA2 ILE 45 H 0.03 0.40 0.07 -0.55 8.25 8.20 2jzaA2 ILE 45 HA -0.01 0.20 0.73 -0.75 4.18 4.35 2jzaA2 ILE 45 HB 0.04 0.06 -0.14 -0.04 1.89 1.81 2jzaA2 ILE 45 HG12 0.02 -0.01 -0.48 -0.04 1.49 0.98 2jzaA2 ILE 45 HG13 0.05 -0.17 -0.78 -0.04 1.21 0.26 2jzaA2 ILE 45 HG23 0.02 0.05 -0.10 -0.04 0.93 0.85 2jzaA2 ILE 45 HD13 0.03 0.14 -0.09 -0.04 0.88 0.92 2jzaA2 ASP 46 H -0.01 0.47 0.39 -0.55 8.40 8.71 2jzaA2 ASP 46 HA -0.01 0.28 0.94 -0.75 4.63 5.09 2jzaA2 ASP 46 HB2 0.03 0.10 0.14 -0.04 2.71 2.94 2jzaA2 ASP 46 HB3 -0.04 -0.03 0.15 -0.04 2.70 2.74 2jzaA2 PRO 47 HA 0.08 0.17 0.42 -0.51 4.44 4.59 2jzaA2 PRO 47 HB2 0.14 0.05 0.11 -0.04 2.28 2.54 2jzaA2 PRO 47 HB3 0.11 0.09 0.11 -0.04 2.02 2.28 2jzaA2 PRO 47 HG2 0.26 0.06 0.06 -0.04 2.03 2.36 2jzaA2 PRO 47 HG3 0.21 0.13 0.08 -0.04 2.03 2.40 2jzaA2 PRO 47 HD2 0.20 0.09 0.14 -0.04 3.68 4.06 2jzaA2 PRO 47 HD3 0.12 0.16 0.31 -0.04 3.65 4.20 2jzaA2 PHE 48 H 0.19 -0.14 -0.65 -0.55 8.34 7.19 2jzaA2 PHE 48 HA 0.03 0.28 0.83 -0.75 4.62 5.01 2jzaA2 PHE 48 HB2 0.04 0.02 -0.01 -0.04 3.15 3.16 2jzaA2 PHE 48 HB3 0.02 -0.13 0.08 -0.04 3.06 2.99 2jzaA2 PHE 48 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 2jzaA2 PHE 48 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2jzaA2 PHE 48 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2jzaA2 ALA 49 H 0.17 -0.11 0.06 -0.55 8.40 7.97 2jzaA2 ALA 49 HA -0.11 0.30 0.84 -0.75 4.34 4.62 2jzaA2 ALA 49 HB3 0.08 0.00 -0.03 -0.04 1.41 1.42 2jzaA2 GLN 50 H 0.05 -0.09 0.00 -0.55 8.47 7.88 2jzaA2 GLN 50 HA 0.02 0.19 0.44 -0.75 4.36 4.25 2jzaA2 GLN 50 HB2 -0.01 0.22 -0.07 -0.04 2.15 2.24 2jzaA2 GLN 50 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 2jzaA2 GLN 50 HG2 -0.01 -0.06 -0.35 -0.04 2.40 1.94 2jzaA2 GLN 50 HG3 -0.01 0.04 -0.15 -0.04 2.39 2.22 2jzaA2 GLN 50 HE21 0.04 0.17 0.14 -0.04 6.97 7.28 2jzaA2 GLN 50 HE22 0.04 -0.04 -0.13 -0.04 7.69 7.52 2jzaA2 ALA 51 H 0.01 0.02 0.26 -0.55 8.40 8.14 2jzaA2 ALA 51 HA -0.02 0.22 0.43 -0.75 4.34 4.22 2jzaA2 ALA 51 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.38 2jzaA2 SER 52 H -0.04 0.21 0.13 -0.55 8.46 8.21 2jzaA2 SER 52 HA -0.04 0.25 0.77 -0.75 4.49 4.72 2jzaA2 SER 52 HB2 -0.08 -0.05 0.16 -0.04 3.95 3.93 2jzaA2 SER 52 HB3 -0.12 0.04 0.38 -0.04 3.93 4.19 2jzaA2 VAL 53 H -0.05 0.36 -0.23 -0.55 8.24 7.77 2jzaA2 VAL 53 HA -0.05 0.21 0.70 -0.75 4.13 4.24 2jzaA2 VAL 53 HB -0.04 0.07 0.10 -0.04 2.12 2.21 2jzaA2 VAL 53 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2jzaA2 VAL 53 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 2jzaA2 LEU 54 H -0.12 0.09 -0.25 -0.55 8.37 7.55 2jzaA2 LEU 54 HA -0.23 0.11 0.56 -0.75 4.35 4.04 2jzaA2 LEU 54 HB2 -0.29 0.02 -0.14 -0.04 1.64 1.19 2jzaA2 LEU 54 HB3 -0.78 0.01 0.06 -0.04 1.64 0.90 2jzaA2 LEU 54 HG -0.25 -0.10 -0.14 -0.04 1.64 1.11 2jzaA2 LEU 54 HD13 -0.40 0.02 -0.08 -0.04 0.93 0.42 2jzaA2 LEU 54 HD23 -0.43 0.01 -0.06 -0.04 0.89 0.37 2jzaA2 SER 55 H -0.05 0.08 -0.89 -0.55 8.46 7.05 2jzaA2 SER 55 HA 0.23 0.12 0.51 -0.75 4.49 4.59 2jzaA2 SER 55 HB2 -0.06 0.01 0.04 -0.04 3.95 3.90 2jzaA2 SER 55 HB3 -0.05 0.06 0.17 -0.04 3.93 4.07 2jzaA2 ARG 56 H -0.01 0.16 -0.01 -0.55 8.46 8.05 2jzaA2 ARG 56 HA -0.00 0.04 0.33 -0.75 4.34 3.95 2jzaA2 ARG 56 HB2 -0.02 -0.11 -0.20 -0.04 1.90 1.53 2jzaA2 ARG 56 HB3 0.02 0.34 0.14 -0.04 1.80 2.26 2jzaA2 ARG 56 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 2jzaA2 ARG 56 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 2jzaA2 ARG 56 HD2 -0.01 -0.16 -0.45 -0.04 3.22 2.55 2jzaA2 ARG 56 HD3 0.00 0.13 -0.11 -0.04 3.22 3.20 2jzaA2 GLY 57 H 0.08 -0.00 -1.20 -0.55 8.43 6.76 2jzaA2 GLY 57 HA2 0.09 -0.00 0.11 -0.51 4.01 3.70 2jzaA2 GLY 57 HA3 0.04 0.15 0.47 -0.51 4.01 4.16 2jzaA2 ILE 58 H 0.07 0.26 -0.36 -0.55 8.25 7.67 2jzaA2 ILE 58 HA 0.06 0.15 0.71 -0.75 4.18 4.35 2jzaA2 ILE 58 HB 0.04 0.12 0.18 -0.04 1.89 2.19 2jzaA2 ILE 58 HG12 0.03 0.11 -0.20 -0.04 1.49 1.38 2jzaA2 ILE 58 HG13 0.02 -0.02 -0.06 -0.04 1.21 1.11 2jzaA2 ILE 58 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 2jzaA2 ILE 58 HD13 0.03 0.02 -0.13 -0.04 0.88 0.75 2jzaA2 VAL 59 H 0.07 0.32 0.09 -0.55 8.24 8.17 2jzaA2 VAL 59 HA 0.06 0.05 0.81 -0.75 4.13 4.29 2jzaA2 VAL 59 HB 0.07 0.05 0.14 -0.04 2.12 2.34 2jzaA2 VAL 59 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 2jzaA2 VAL 59 HG23 0.10 0.01 -0.18 -0.04 0.95 0.84 2jzaA2 ALA 60 H 0.15 0.46 0.20 -0.55 8.40 8.66 2jzaA2 ALA 60 HA 0.10 0.17 0.73 -0.75 4.34 4.59 2jzaA2 ALA 60 HB3 0.24 0.03 0.02 -0.04 1.41 1.65 2jzaA2 GLU 61 H 0.06 0.26 0.14 -0.55 8.60 8.52 2jzaA2 GLU 61 HA 0.18 0.11 1.04 -0.75 4.29 4.86 2jzaA2 GLU 61 HB2 0.07 0.04 -0.17 -0.04 2.09 1.99 2jzaA2 GLU 61 HB3 0.05 0.03 0.05 -0.04 1.99 2.07 2jzaA2 GLU 61 HG2 0.08 -0.10 -0.36 -0.04 2.34 1.92 2jzaA2 GLU 61 HG3 0.09 0.01 -0.16 -0.04 2.34 2.24 2jzaA2 HIS 62 H 0.34 0.50 0.21 -0.55 8.41 8.91 2jzaA2 HIS 62 HA -0.12 0.17 0.71 -0.75 4.63 4.63 2jzaA2 HIS 62 HB2 -0.08 -0.02 0.04 -0.04 3.26 3.16 2jzaA2 HIS 62 HB3 0.16 -0.17 0.12 -0.04 3.20 3.27 2jzaA2 HIS 62 HD2 -0.70 -0.02 -0.02 -0.04 6.97 6.19 2jzaA2 HIS 62 HE1 -0.07 0.02 -0.01 -0.04 7.75 7.64 2jzaA2 GLN 63 H 0.20 0.10 -0.01 -0.55 8.47 8.21 2jzaA2 GLN 63 HA 0.05 0.14 0.30 -0.75 4.36 4.09 2jzaA2 GLN 63 HB2 0.09 0.32 0.11 -0.04 2.15 2.63 2jzaA2 GLN 63 HB3 0.14 -0.24 0.05 -0.04 2.02 1.92 2jzaA2 GLN 63 HG2 0.04 -0.00 -0.16 -0.04 2.40 2.24 2jzaA2 GLN 63 HG3 0.03 0.05 0.05 -0.04 2.39 2.48 2jzaA2 GLN 63 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.89 2jzaA2 GLN 63 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2jzaA2 ASP 64 H 0.10 0.12 0.14 -0.55 8.40 8.22 2jzaA2 ASP 64 HA 0.04 0.26 0.84 -0.75 4.63 5.01 2jzaA2 ASP 64 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 2jzaA2 ASP 64 HB3 -0.00 0.04 0.10 -0.04 2.70 2.80 2jzaA2 ASP 65 H 0.14 -0.13 0.09 -0.55 8.40 7.95 2jzaA2 ASP 65 HA -0.06 0.27 0.87 -0.75 4.63 4.95 2jzaA2 ASP 65 HB2 0.01 0.05 -0.01 -0.04 2.71 2.72 2jzaA2 ASP 65 HB3 0.40 -0.05 0.02 -0.04 2.70 3.03 2jzaA2 LEU 66 H -0.16 0.18 0.15 -0.55 8.37 8.00 2jzaA2 LEU 66 HA 0.15 0.25 0.98 -0.75 4.35 4.99 2jzaA2 LEU 66 HB2 -0.21 -0.07 0.06 -0.04 1.64 1.39 2jzaA2 LEU 66 HB3 -0.10 0.09 -0.07 -0.04 1.64 1.52 2jzaA2 LEU 66 HG -0.02 -0.03 -0.26 -0.04 1.64 1.30 2jzaA2 LEU 66 HD13 -0.10 0.02 -0.10 -0.04 0.93 0.71 2jzaA2 LEU 66 HD23 0.05 0.03 -0.20 -0.04 0.89 0.74 2jzaA2 TRP 67 H 0.32 0.93 0.21 -0.55 7.97 8.88 2jzaA2 TRP 67 HA 0.03 -0.10 1.06 -0.75 4.62 4.85 2jzaA2 TRP 67 HB2 0.07 0.07 -0.04 -0.04 3.23 3.30 2jzaA2 TRP 67 HB3 0.19 -0.08 -0.06 -0.04 3.23 3.25 2jzaA2 TRP 67 HD1 0.01 0.01 -0.40 -0.04 7.22 6.80 2jzaA2 TRP 67 HE1 -0.07 -0.04 -0.16 -0.04 10.20 9.88 2jzaA2 TRP 67 HE3 0.14 -0.16 -0.33 -0.04 7.59 7.20 2jzaA2 TRP 67 HZ2 -0.15 0.00 -0.06 -0.04 7.44 7.19 2jzaA2 TRP 67 HZ3 0.05 -0.02 -0.20 -0.04 7.13 6.92 2jzaA2 TRP 67 HH2 -0.02 0.10 -0.12 -0.04 7.19 7.11 2jzaA2 VAL 68 H 0.06 0.01 0.09 -0.55 8.24 7.85 2jzaA2 VAL 68 HA 0.06 0.28 0.82 -0.75 4.13 4.53 2jzaA2 VAL 68 HB -0.31 -0.01 0.02 -0.04 2.12 1.78 2jzaA2 VAL 68 HG13 -0.02 -0.04 -0.06 -0.04 0.97 0.81 2jzaA2 VAL 68 HG23 0.05 0.04 -0.03 -0.04 0.95 0.98 2jzaA2 ALA 69 H 0.08 0.67 0.29 -0.55 8.40 8.89 2jzaA2 ALA 69 HA 0.02 0.24 0.79 -0.75 4.34 4.64 2jzaA2 ALA 69 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 2jzaA2 SER 70 H 0.05 0.48 0.15 -0.55 8.46 8.59 2jzaA2 SER 70 HA -0.09 0.20 0.22 -0.75 4.49 4.07 2jzaA2 SER 70 HB2 0.02 -0.16 0.10 -0.04 3.95 3.87 2jzaA2 SER 70 HB3 -0.18 -0.04 0.10 -0.04 3.93 3.77 2jzaA2 PRO 71 HA -0.02 0.15 0.31 -0.51 4.44 4.38 2jzaA2 PRO 71 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 2jzaA2 PRO 71 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2jzaA2 PRO 71 HG2 -0.05 -0.03 0.01 -0.04 2.03 1.92 2jzaA2 PRO 71 HG3 -0.04 0.09 0.13 -0.04 2.03 2.16 2jzaA2 PRO 71 HD2 -0.10 -0.02 0.21 -0.04 3.68 3.73 2jzaA2 PRO 71 HD3 -0.06 0.14 0.06 -0.04 3.65 3.76 2jzaA2 LEU 72 H -0.02 -0.01 -0.51 -0.55 8.37 7.28 2jzaA2 LEU 72 HA 0.00 0.15 0.40 -0.75 4.35 4.15 2jzaA2 LEU 72 HB2 0.06 -0.14 0.10 -0.04 1.64 1.62 2jzaA2 LEU 72 HB3 0.07 0.08 0.00 -0.04 1.64 1.75 2jzaA2 LEU 72 HG 0.00 0.07 -0.01 -0.04 1.64 1.66 2jzaA2 LEU 72 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.74 2jzaA2 LEU 72 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 2jzaA2 LYS 73 H 0.06 -0.01 -0.01 -0.55 8.42 7.91 2jzaA2 LYS 73 HA 0.02 0.32 0.82 -0.75 4.32 4.72 2jzaA2 LYS 73 HB2 0.06 -0.09 0.03 -0.04 1.87 1.84 2jzaA2 LYS 73 HB3 0.03 0.06 0.14 -0.04 1.79 1.98 2jzaA2 LYS 73 HG2 0.03 0.12 -0.09 -0.04 1.46 1.48 2jzaA2 LYS 73 HG3 0.06 -0.13 -0.26 -0.04 1.46 1.09 2jzaA2 LYS 73 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.67 2jzaA2 LYS 73 HD3 0.04 0.04 0.00 -0.04 1.68 1.71 2jzaA2 LYS 73 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2jzaA2 LYS 73 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.93 2jzaA2 LYS 74 H 0.00 0.19 -0.34 -0.55 8.42 7.71 2jzaA2 LYS 74 HA -0.05 0.28 0.19 -0.75 4.32 3.98 2jzaA2 LYS 74 HB2 -0.02 0.01 -0.17 -0.04 1.87 1.65 2jzaA2 LYS 74 HB3 -0.04 0.12 0.09 -0.04 1.79 1.92 2jzaA2 LYS 74 HG2 -0.12 -0.06 0.09 -0.04 1.46 1.34 2jzaA2 LYS 74 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.37 2jzaA2 LYS 74 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2jzaA2 LYS 74 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jzaA2 LYS 74 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2jzaA2 LYS 74 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2jzaA2 GLN 75 H 0.04 -0.09 -0.27 -0.55 8.47 7.61 2jzaA2 GLN 75 HA -0.03 0.15 0.47 -0.75 4.36 4.20 2jzaA2 GLN 75 HB2 0.12 -0.08 -0.16 -0.04 2.15 1.99 2jzaA2 GLN 75 HB3 0.09 0.15 -0.09 -0.04 2.02 2.13 2jzaA2 GLN 75 HG2 0.19 -0.17 0.03 -0.04 2.40 2.41 2jzaA2 GLN 75 HG3 0.66 -0.01 -0.06 -0.04 2.39 2.93 2jzaA2 GLN 75 HE21 0.34 0.08 -0.01 -0.04 6.97 7.33 2jzaA2 GLN 75 HE22 0.21 -0.15 0.01 -0.04 7.69 7.71 2jzaA2 HIS 76 H 0.16 0.05 0.23 -0.55 8.41 8.29 2jzaA2 HIS 76 HA 0.33 0.51 0.72 -0.75 4.63 5.44 2jzaA2 HIS 76 HB2 0.11 -0.12 0.21 -0.04 3.26 3.42 2jzaA2 HIS 76 HB3 0.56 -0.07 -0.03 -0.04 3.20 3.62 2jzaA2 HIS 76 HD2 0.14 0.07 -0.21 -0.04 6.97 6.93 2jzaA2 HIS 76 HE1 -0.07 0.04 0.02 -0.04 7.75 7.70 2jzaA2 PHE 77 H 0.53 0.80 0.34 -0.55 8.34 9.46 2jzaA2 PHE 77 HA 0.19 0.04 0.73 -0.75 4.62 4.82 2jzaA2 PHE 77 HB2 0.05 0.09 0.08 -0.04 3.15 3.32 2jzaA2 PHE 77 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 2jzaA2 PHE 77 HD2 0.07 0.06 -0.11 -0.04 7.28 7.25 2jzaA2 PHE 77 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.34 2jzaA2 PHE 77 HZ -0.07 -0.00 -0.00 -0.04 7.32 7.20 2jzaA2 ARG 78 H 0.33 -0.04 0.05 -0.55 8.46 8.24 2jzaA2 ARG 78 HA -0.51 0.10 0.62 -0.75 4.34 3.79 2jzaA2 ARG 78 HB2 -2.06 0.05 -0.13 -0.04 1.90 -0.28 2jzaA2 ARG 78 HB3 -0.42 0.33 -0.05 -0.04 1.80 1.61 2jzaA2 ARG 78 HG2 -0.33 -0.33 -0.07 -0.04 1.67 0.91 2jzaA2 ARG 78 HG3 -0.82 0.05 0.09 -0.04 1.67 0.95 2jzaA2 ARG 78 HD2 -0.99 -0.01 -0.01 -0.04 3.22 2.17 2jzaA2 ARG 78 HD3 -0.64 0.38 0.06 -0.04 3.22 2.98 2jzaA2 LEU 79 H -0.34 0.81 0.31 -0.55 8.37 8.61 2jzaA2 LEU 79 HA -0.24 0.19 0.45 -0.75 4.35 4.00 2jzaA2 LEU 79 HB2 -0.40 0.03 -0.02 -0.04 1.64 1.21 2jzaA2 LEU 79 HB3 -0.50 0.07 0.08 -0.04 1.64 1.25 2jzaA2 LEU 79 HG -0.28 -0.28 -0.20 -0.04 1.64 0.84 2jzaA2 LEU 79 HD13 -0.37 0.02 -0.15 -0.04 0.93 0.40 2jzaA2 LEU 79 HD23 -0.85 0.04 -0.11 -0.04 0.89 -0.07 2jzaA2 TYR 80 H -0.16 0.01 -0.28 -0.55 8.29 7.30 2jzaA2 TYR 80 HA -0.08 0.22 0.60 -0.75 4.56 4.54 2jzaA2 TYR 80 HB2 -0.20 -0.07 0.08 -0.04 3.06 2.82 2jzaA2 TYR 80 HB3 -0.17 -0.03 0.02 -0.04 2.98 2.77 2jzaA2 TYR 80 HD2 -0.02 -0.02 -0.04 -0.04 7.15 7.03 2jzaA2 TYR 80 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 2jzaA2 ASP 81 H -0.06 0.01 -0.29 -0.55 8.40 7.51 2jzaA2 ASP 81 HA -0.10 0.16 0.47 -0.75 4.63 4.40 2jzaA2 ASP 81 HB2 -0.06 0.06 -0.05 -0.04 2.71 2.63 2jzaA2 ASP 81 HB3 0.01 0.16 -0.02 -0.04 2.70 2.81 2jzaA2 GLY 82 H -0.07 -0.21 0.16 -0.55 8.43 7.75 2jzaA2 GLY 82 HA2 -0.04 0.10 0.29 -0.51 4.01 3.84 2jzaA2 GLY 82 HA3 -0.15 0.58 0.50 -0.51 4.01 4.44 2jzaA2 PHE 83 H -0.02 -0.26 0.17 -0.55 8.34 7.68 2jzaA2 PHE 83 HA -0.01 0.15 0.87 -0.75 4.62 4.87 2jzaA2 PHE 83 HB2 -0.08 -0.11 0.21 -0.04 3.15 3.13 2jzaA2 PHE 83 HB3 0.01 0.10 0.08 -0.04 3.06 3.20 2jzaA2 PHE 83 HD2 -0.01 -0.02 0.04 -0.04 7.28 7.25 2jzaA2 PHE 83 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.33 2jzaA2 PHE 83 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2jzaA2 CYS 84 H 0.03 0.21 0.22 -0.55 8.50 8.41 2jzaA2 CYS 84 HA 0.26 0.03 0.35 -0.75 4.58 4.46 2jzaA2 CYS 84 HB2 -0.14 0.34 0.14 -0.04 2.97 3.27 2jzaA2 CYS 84 HB3 -0.25 -0.04 0.19 -0.04 2.97 2.83 2jzaA2 LEU 85 H 0.43 0.64 0.34 -0.55 8.37 9.23 2jzaA2 LEU 85 HA 0.17 0.22 0.72 -0.75 4.35 4.70 2jzaA2 LEU 85 HB2 -0.54 0.01 0.10 -0.04 1.64 1.16 2jzaA2 LEU 85 HB3 0.02 -0.20 0.29 -0.04 1.64 1.70 2jzaA2 LEU 85 HG -0.08 0.03 -0.13 -0.04 1.64 1.42 2jzaA2 LEU 85 HD13 -0.16 0.02 0.02 -0.04 0.93 0.77 2jzaA2 LEU 85 HD23 -0.45 -0.00 0.01 -0.04 0.89 0.40 2jzaA2 GLU 86 H 0.11 0.01 0.22 -0.55 8.60 8.40 2jzaA2 GLU 86 HA 0.03 0.23 0.57 -0.75 4.29 4.36 2jzaA2 GLU 86 HB2 0.06 -0.17 0.09 -0.04 2.09 2.03 2jzaA2 GLU 86 HB3 0.04 0.06 0.14 -0.04 1.99 2.19 2jzaA2 GLU 86 HG2 0.04 0.12 0.03 -0.04 2.34 2.49 2jzaA2 GLU 86 HG3 0.04 0.07 -0.01 -0.04 2.34 2.40 2jzaA2 ASP 87 H -0.02 0.08 -0.51 -0.55 8.40 7.40 2jzaA2 ASP 87 HA -0.03 0.18 0.96 -0.75 4.63 4.97 2jzaA2 ASP 87 HB2 -0.27 0.03 -0.05 -0.04 2.71 2.37 2jzaA2 ASP 87 HB3 -0.60 0.03 0.03 -0.04 2.70 2.13 2jzaA2 GLY 88 H -0.04 0.15 0.12 -0.55 8.43 8.11 2jzaA2 GLY 88 HA2 -0.02 0.22 0.56 -0.51 4.01 4.26 2jzaA2 GLY 88 HA3 -0.01 0.10 0.33 -0.51 4.01 3.91 2jzaA2 ALA 89 H -0.08 -0.17 0.12 -0.55 8.40 7.72 2jzaA2 ALA 89 HA -0.11 0.30 0.87 -0.75 4.34 4.65 2jzaA2 ALA 89 HB3 -0.28 0.00 0.05 -0.04 1.41 1.14 2jzaA2 TYR 90 H -0.03 -0.20 0.07 -0.55 8.29 7.59 2jzaA2 TYR 90 HA 0.07 0.24 0.77 -0.75 4.56 4.88 2jzaA2 TYR 90 HB2 0.23 -0.18 0.17 -0.04 3.06 3.24 2jzaA2 TYR 90 HB3 0.29 0.11 0.01 -0.04 2.98 3.35 2jzaA2 TYR 90 HD2 0.16 0.01 0.05 -0.04 7.15 7.33 2jzaA2 TYR 90 HE2 0.11 0.01 0.00 -0.04 6.85 6.92 2jzaA2 SER 91 H 0.06 -0.12 0.04 -0.55 8.46 7.89 2jzaA2 SER 91 HA -0.03 0.04 0.50 -0.75 4.49 4.24 2jzaA2 SER 91 HB2 -0.02 0.21 0.09 -0.04 3.95 4.19 2jzaA2 SER 91 HB3 -0.12 0.11 0.09 -0.04 3.93 3.97 2jzaA2 VAL 92 H 0.17 0.00 0.20 -0.55 8.24 8.07 2jzaA2 VAL 92 HA 0.10 0.14 0.54 -0.75 4.13 4.17 2jzaA2 VAL 92 HB 0.09 0.09 -0.00 -0.04 2.12 2.26 2jzaA2 VAL 92 HG13 0.23 -0.06 0.07 -0.04 0.97 1.17 2jzaA2 VAL 92 HG23 0.11 0.03 -0.05 -0.04 0.95 0.99 2jzaA2 ALA 93 H 0.04 0.19 0.28 -0.55 8.40 8.36 2jzaA2 ALA 93 HA -0.10 0.27 0.93 -0.75 4.34 4.68 2jzaA2 ALA 93 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 2jzaA2 ALA 94 H -0.19 0.22 0.15 -0.55 8.40 8.03 2jzaA2 ALA 94 HA 0.02 -0.05 0.99 -0.75 4.34 4.54 2jzaA2 ALA 94 HB3 -0.08 0.06 -0.05 -0.04 1.41 1.30 2jzaA2 TYR 95 H 0.17 0.21 0.25 -0.55 8.29 8.37 2jzaA2 TYR 95 HA -0.05 0.14 0.97 -0.75 4.56 4.86 2jzaA2 TYR 95 HB2 -0.02 -0.01 0.09 -0.04 3.06 3.08 2jzaA2 TYR 95 HB3 -0.08 0.08 0.15 -0.04 2.98 3.09 2jzaA2 TYR 95 HD2 -0.06 -0.03 0.02 -0.04 7.15 7.04 2jzaA2 TYR 95 HE2 -0.05 0.01 0.05 -0.04 6.85 6.82 2jzaA2 ASP 96 H 0.03 0.10 0.21 -0.55 8.40 8.19 2jzaA2 ASP 96 HA 0.11 0.10 0.55 -0.75 4.63 4.63 2jzaA2 ASP 96 HB2 -0.18 -0.06 0.15 -0.04 2.71 2.58 2jzaA2 ASP 96 HB3 0.36 0.06 0.03 -0.04 2.70 3.10 2jzaA2 THR 97 H 0.24 0.21 0.30 -0.55 8.28 8.48 2jzaA2 THR 97 HA 0.50 0.29 1.03 -0.75 4.39 5.47 2jzaA2 THR 97 HB 0.09 -0.02 -0.01 -0.04 4.32 4.34 2jzaA2 THR 97 HG23 0.11 -0.03 -0.10 -0.04 1.22 1.16 2jzaA2 GLN 98 H 0.14 0.68 0.37 -0.55 8.47 9.12 2jzaA2 GLN 98 HA -0.08 0.08 0.51 -0.75 4.36 4.11 2jzaA2 GLN 98 HB2 -0.33 -0.01 0.00 -0.04 2.15 1.77 2jzaA2 GLN 98 HB3 -0.46 0.11 -0.05 -0.04 2.02 1.58 2jzaA2 GLN 98 HG2 -1.12 0.04 -0.15 -0.04 2.40 1.14 2jzaA2 GLN 98 HG3 -0.43 -0.06 -0.11 -0.04 2.39 1.75 2jzaA2 GLN 98 HE21 -0.87 0.05 -0.08 -0.04 6.97 6.03 2jzaA2 GLN 98 HE22 -0.64 -0.03 -0.11 -0.04 7.69 6.87 2jzaA2 VAL 99 H -0.09 0.20 0.09 -0.55 8.24 7.89 2jzaA2 VAL 99 HA -0.05 0.38 0.94 -0.75 4.13 4.65 2jzaA2 VAL 99 HB -0.05 -0.01 0.13 -0.04 2.12 2.15 2jzaA2 VAL 99 HG13 -0.03 -0.03 -0.46 -0.04 0.97 0.42 2jzaA2 VAL 99 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.82 2jzaA2 THR 100 H -0.08 0.62 0.11 -0.55 8.28 8.38 2jzaA2 THR 100 HA -0.09 0.14 0.76 -0.75 4.39 4.45 2jzaA2 THR 100 HB -0.06 -0.04 0.25 -0.04 4.32 4.43 2jzaA2 THR 100 HG23 -0.07 0.01 -0.00 -0.04 1.22 1.12 2jzaA2 ASN 101 H -0.05 0.45 0.02 -0.55 8.53 8.40 2jzaA2 ASN 101 HA -0.03 0.07 0.38 -0.75 4.76 4.42 2jzaA2 ASN 101 HB2 -0.03 0.16 0.05 -0.04 2.88 3.02 2jzaA2 ASN 101 HB3 -0.02 0.02 0.02 -0.04 2.79 2.77 2jzaA2 ASN 101 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2jzaA2 ASN 101 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2jzaA2 GLY 102 H -0.03 0.55 0.31 -0.55 8.43 8.72 2jzaA2 GLY 102 HA2 -0.02 0.19 0.66 -0.51 4.01 4.33 2jzaA2 GLY 102 HA3 -0.01 0.02 0.33 -0.51 4.01 3.83 2jzaA2 ASN 103 H -0.03 0.31 -0.08 -0.55 8.53 8.19 2jzaA2 ASN 103 HA -0.01 0.18 0.84 -0.75 4.76 5.02 2jzaA2 ASN 103 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.00 2jzaA2 ASN 103 HB3 -0.00 0.04 -0.06 -0.04 2.79 2.73 2jzaA2 ASN 103 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 2jzaA2 ASN 103 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 2jzaA2 VAL 104 H 0.00 0.67 0.34 -0.55 8.24 8.71 2jzaA2 VAL 104 HA 0.01 0.16 0.79 -0.75 4.13 4.33 2jzaA2 VAL 104 HB 0.02 -0.06 0.19 -0.04 2.12 2.22 2jzaA2 VAL 104 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 2jzaA2 VAL 104 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 2jzaA2 GLN 105 H 0.05 0.75 0.42 -0.55 8.47 9.15 2jzaA2 GLN 105 HA 0.12 0.27 1.09 -0.75 4.36 5.08 2jzaA2 GLN 105 HB2 0.05 -0.00 0.03 -0.04 2.15 2.19 2jzaA2 GLN 105 HB3 0.29 0.00 -0.26 -0.04 2.02 2.01 2jzaA2 GLN 105 HG2 0.07 -0.04 -0.34 -0.04 2.40 2.04 2jzaA2 GLN 105 HG3 0.01 -0.02 -0.49 -0.04 2.39 1.85 2jzaA2 GLN 105 HE21 0.00 0.03 -0.08 -0.04 6.97 6.88 2jzaA2 GLN 105 HE22 0.02 -0.05 -0.12 -0.04 7.69 7.50 2jzaA2 ILE 106 H 0.16 0.40 0.27 -0.55 8.25 8.54 2jzaA2 ILE 106 HA 0.30 0.30 1.10 -0.75 4.18 5.13 2jzaA2 ILE 106 HB -0.01 0.06 0.04 -0.04 1.89 1.93 2jzaA2 ILE 106 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 2jzaA2 ILE 106 HG13 0.03 0.02 0.07 -0.04 1.21 1.29 2jzaA2 ILE 106 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 2jzaA2 ILE 106 HD13 -0.11 -0.01 -0.36 -0.04 0.88 0.35 2jzaA2 SER 107 H -0.19 0.48 0.23 -0.55 8.46 8.44 2jzaA2 SER 107 HA -0.50 0.41 0.98 -0.75 4.49 4.64 2jzaA2 SER 107 HB2 -0.32 -0.10 0.18 -0.04 3.95 3.67 2jzaA2 SER 107 HB3 -0.52 0.01 -0.02 -0.04 3.93 3.35 2jzaA2 ILE 108 H -0.21 0.48 0.21 -0.55 8.25 8.18 2jzaA2 ILE 108 HA -0.31 0.11 0.83 -0.75 4.18 4.05 2jzaA2 ILE 108 HB -0.11 -0.01 0.01 -0.04 1.89 1.74 2jzaA2 ILE 108 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.34 2jzaA2 ILE 108 HG13 -0.12 0.07 0.11 -0.04 1.21 1.24 2jzaA2 ILE 108 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.63 2jzaA2 ILE 108 HD13 -0.08 -0.01 0.12 -0.04 0.88 0.87 2jzaA2 ALA 109 H -0.09 0.25 0.03 -0.55 8.40 8.04 2jzaA2 ALA 109 HA -0.01 0.19 0.87 -0.75 4.34 4.63 2jzaA2 ALA 109 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 2jzaA2 ASP 110 H -0.01 0.34 -0.01 -0.55 8.40 8.17 2jzaA2 ASP 110 HA 0.04 0.09 0.50 -0.75 4.63 4.51 2jzaA2 ASP 110 HB2 0.06 0.08 -0.22 -0.04 2.71 2.59 2jzaA2 ASP 110 HB3 -0.01 0.04 -0.09 -0.04 2.70 2.61 2jzaA2 SER 111 H 0.01 0.17 0.12 -0.55 8.46 8.22 2jzaA2 SER 111 HA -0.00 0.20 0.64 -0.75 4.49 4.56 2jzaA2 SER 111 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2jzaA2 SER 111 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 2jzaA2 ASP 112 H 0.00 0.00 -0.18 -0.55 8.40 7.68 2jzaA2 ASP 112 HA -0.00 0.16 0.62 -0.75 4.63 4.65 2jzaA2 ASP 112 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 2jzaA2 ASP 112 HB3 0.01 0.00 0.15 -0.04 2.70 2.82 2jzaA2 VAL 113 H -0.01 0.33 0.12 -0.55 8.24 8.13 2jzaA2 VAL 113 HA -0.02 0.12 0.85 -0.75 4.13 4.33 2jzaA2 VAL 113 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2jzaA2 VAL 113 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2jzaA2 VAL 113 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 2jzaA2 ALA 114 H -0.01 0.15 0.07 -0.55 8.40 8.06 2jzaA2 ALA 114 HA -0.01 0.10 0.70 -0.75 4.34 4.38 2jzaA2 ALA 114 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 2jzaA2 VAL 115 H -0.01 0.09 0.14 -0.55 8.24 7.90 2jzaA2 VAL 115 HA -0.01 0.07 0.50 -0.75 4.13 3.93 2jzaA2 VAL 115 HB -0.01 -0.02 0.10 -0.04 2.12 2.14 2jzaA2 VAL 115 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.83 2jzaA2 VAL 115 HG23 -0.01 0.01 0.06 -0.04 0.95 0.96 2jzaA2 ASP 116 H -0.01 0.22 0.22 -0.55 8.40 8.28 2jzaA2 ASP 116 HA -0.01 0.15 0.80 -0.75 4.63 4.82 2jzaA2 ASP 116 HB2 -0.02 0.13 -0.15 -0.04 2.71 2.63 2jzaA2 ASP 116 HB3 -0.01 0.02 0.04 -0.04 2.70 2.70 2jzaA2 ASN 117 H -0.01 0.16 0.11 -0.55 8.53 8.23 2jzaA2 ASN 117 HA -0.01 0.20 0.61 -0.75 4.76 4.81 2jzaA2 ASN 117 HB2 -0.01 0.03 0.12 -0.04 2.88 2.98 2jzaA2 ASN 117 HB3 -0.01 0.05 -0.16 -0.04 2.79 2.63 2jzaA2 ASN 117 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2jzaA2 ASN 117 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 2jzaA2 SER 118 H -0.01 0.07 0.06 -0.55 8.46 8.03 2jzaA2 SER 118 HA -0.01 0.06 0.34 -0.75 4.49 4.12 2jzaA2 SER 118 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.00 2jzaA2 SER 118 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 2jzaA2 GLN 119 H -0.01 0.09 -0.06 -0.55 8.47 7.94 2jzaA2 GLN 119 HA -0.01 0.22 0.81 -0.75 4.36 4.63 2jzaA2 GLN 119 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 2jzaA2 GLN 119 HB3 -0.01 -0.02 -0.18 -0.04 2.02 1.77 2jzaA2 GLN 119 HG2 -0.01 -0.13 -0.07 -0.04 2.40 2.15 2jzaA2 GLN 119 HG3 -0.01 0.10 -0.37 -0.04 2.39 2.08 2jzaA2 GLN 119 HE21 -0.01 0.30 -0.05 -0.04 6.97 7.17 2jzaA2 GLN 119 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.56 2jzaA2 PRO 120 HA -0.01 0.03 0.61 -0.51 4.44 4.57 2jzaA2 PRO 120 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 2jzaA2 PRO 120 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2jzaA2 PRO 120 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2jzaA2 PRO 120 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2jzaA2 PRO 120 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 2jzaA2 PRO 120 HD3 -0.01 0.16 0.19 -0.04 3.65 3.96 2jzaA2 LEU 121 H -0.01 0.07 0.14 -0.55 8.37 8.02 2jzaA2 LEU 121 HA -0.01 0.10 0.46 -0.75 4.35 4.15 2jzaA2 LEU 121 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 2jzaA2 LEU 121 HB3 -0.01 0.05 0.09 -0.04 1.64 1.72 2jzaA2 LEU 121 HG -0.01 -0.01 0.09 -0.04 1.64 1.67 2jzaA2 LEU 121 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 2jzaA2 LEU 121 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 2jzaA2 PRO 122 HA -0.01 0.02 0.35 -0.51 4.44 4.29 2jzaA2 PRO 122 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.19 2jzaA2 PRO 122 HB3 -0.01 0.03 0.04 -0.04 2.02 2.03 2jzaA2 PRO 122 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2jzaA2 PRO 122 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2jzaA2 PRO 122 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2jzaA2 PRO 122 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 2jzaA2 LEU 123 H -0.01 0.10 0.12 -0.55 8.37 8.03 2jzaA2 LEU 123 HA -0.01 0.12 0.44 -0.75 4.35 4.16 2jzaA2 LEU 123 HB2 0.01 0.04 0.11 -0.04 1.64 1.75 2jzaA2 LEU 123 HB3 0.02 -0.04 0.20 -0.04 1.64 1.78 2jzaA2 LEU 123 HG 0.10 -0.04 -0.24 -0.04 1.64 1.42 2jzaA2 LEU 123 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 2jzaA2 LEU 123 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2jzaA2 GLU 124 H -0.05 0.34 0.28 -0.55 8.60 8.63 2jzaA2 GLU 124 HA -0.30 0.11 0.93 -0.75 4.29 4.27 2jzaA2 GLU 124 HB2 -0.17 0.05 0.00 -0.04 2.09 1.93 2jzaA2 GLU 124 HB3 -0.10 0.05 0.16 -0.04 1.99 2.06 2jzaA2 GLU 124 HG2 -0.25 -0.15 -0.19 -0.04 2.34 1.71 2jzaA2 GLU 124 HG3 -0.93 -0.01 0.06 -0.04 2.34 1.42 2jzaA2 HIS 125 H -0.46 0.19 0.05 -0.55 8.41 7.64 2jzaA2 HIS 125 HA -0.05 0.25 0.69 -0.75 4.63 4.76 2jzaA2 HIS 125 HB2 -0.02 0.01 0.15 -0.04 3.26 3.36 2jzaA2 HIS 125 HB3 -0.05 0.05 -0.10 -0.04 3.20 3.05 2jzaA2 HIS 125 HD2 -0.05 0.07 -0.14 -0.04 6.97 6.80 2jzaA2 HIS 125 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2jzaA2 HIS 126 H -0.22 0.09 -0.12 -0.55 8.41 7.61 2jzaA2 HIS 126 HA -0.06 0.01 0.43 -0.75 4.63 4.25 2jzaA2 HIS 126 HB2 0.01 0.02 0.14 -0.04 3.26 3.39 2jzaA2 HIS 126 HB3 0.05 0.02 0.01 -0.04 3.20 3.24 2jzaA2 HIS 126 HD2 -0.14 0.02 -0.02 -0.04 6.97 6.78 2jzaA2 HIS 126 HE1 -0.03 0.03 0.00 -0.04 7.75 7.71 2jzaA2 HIS 127 H 0.09 0.19 0.17 -0.55 8.41 8.31 2jzaA2 HIS 127 HA 0.03 0.07 0.69 -0.75 4.63 4.67 2jzaA2 HIS 127 HB2 0.01 0.06 -0.28 -0.04 3.26 3.01 2jzaA2 HIS 127 HB3 -0.02 0.04 0.09 -0.04 3.20 3.26 2jzaA2 HIS 127 HD2 -0.04 0.01 0.02 -0.04 6.97 6.91 2jzaA2 HIS 127 HE1 -0.08 -0.03 -0.07 -0.04 7.75 7.53 2jzaA2 HIS 128 H -0.01 0.17 0.10 -0.55 8.41 8.13 2jzaA2 HIS 128 HA -0.31 0.15 0.87 -0.75 4.63 4.58 2jzaA2 HIS 128 HB2 -0.15 0.00 0.05 -0.04 3.26 3.12 2jzaA2 HIS 128 HB3 -0.21 -0.02 0.02 -0.04 3.20 2.95 2jzaA2 HIS 128 HD2 -0.09 -0.08 -0.16 -0.04 6.97 6.60 2jzaA2 HIS 128 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.60 2jzaA2 HIS 129 H -0.23 0.16 0.20 -0.55 8.41 7.99 2jzaA2 HIS 129 HA -0.07 0.23 0.83 -0.75 4.63 4.86 2jzaA2 HIS 129 HB2 0.01 -0.01 0.08 -0.04 3.26 3.30 2jzaA2 HIS 129 HB3 0.03 0.01 0.08 -0.04 3.20 3.28 2jzaA2 HIS 129 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 2jzaA2 HIS 129 HE1 0.06 0.01 -0.04 -0.04 7.75 7.74 2jzaA2 HIS 130 H -0.18 0.05 0.06 -0.55 8.41 7.79 2jzaA2 HIS 130 HA 0.05 0.24 0.37 -0.75 4.63 4.53 2jzaA2 HIS 130 HB2 0.04 0.04 0.07 -0.04 3.26 3.37 2jzaA2 HIS 130 HB3 0.05 0.10 -0.10 -0.04 3.20 3.21 2jzaA2 HIS 130 HD2 0.06 0.02 0.03 -0.04 6.97 7.04 2jzaA2 HIS 130 HE1 0.03 0.03 0.01 -0.04 7.75 7.77