============================================================================= 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 -17.780 -4.297 3.877 -99.200 -91.000 TRP6 4 1.020 -16.547 -2.336 4.323 -99.200 -91.000 PHE 31 1.000 -0.044 3.383 2.890 -99.200 -91.000 TYR 40 0.840 -5.057 5.226 7.310 -99.200 -91.000 PHE 48 1.000 11.545 -0.639 -12.656 -99.200 -91.000 HIS 62 0.900 0.397 20.711 5.273 -99.200 -91.000 TRP 67 1.040 -0.737 15.674 3.460 -99.200 -91.000 TRP6 67 1.020 -1.522 16.114 1.280 -99.200 -91.000 HIS 76 0.900 6.263 15.024 -2.247 -99.200 -91.000 PHE 77 1.000 0.819 9.838 -4.659 -99.200 -91.000 TYR 80 0.840 -6.367 10.502 6.029 -99.200 -91.000 PHE 83 1.000 -7.790 13.955 -5.211 -99.200 -91.000 TYR 90 0.840 3.511 7.059 -9.878 -99.200 -91.000 TYR 95 0.840 -8.978 0.331 -3.964 -99.200 -91.000 HIS 125 0.900 9.880 -24.013 11.822 -99.200 -91.000 HIS 126 0.900 12.451 -30.195 7.590 -99.200 -91.000 HIS 127 0.900 13.214 -27.926 16.464 -99.200 -91.000 HIS 128 0.900 10.276 -33.877 12.017 -99.200 -91.000 HIS 129 0.900 19.665 -31.750 15.820 -99.200 -91.000 HIS 130 0.900 19.308 -38.176 19.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzaA3 MET 1 HA 0.08 -0.08 0.20 -0.75 4.52 3.97 2jzaA3 MET 1 HB2 0.38 -0.03 0.07 -0.04 2.15 2.53 2jzaA3 MET 1 HB3 0.68 0.02 -0.08 -0.04 2.03 2.61 2jzaA3 MET 1 HG2 0.15 0.00 0.02 -0.04 2.63 2.76 2jzaA3 MET 1 HG3 0.14 -0.01 0.03 -0.04 2.56 2.67 2jzaA3 MET 1 HE3 0.08 -0.00 0.01 -0.04 2.10 2.15 2jzaA3 SER 2 H -0.07 0.11 0.06 -0.55 8.46 8.01 2jzaA3 SER 2 HA 0.19 0.20 0.83 -0.75 4.49 4.96 2jzaA3 SER 2 HB2 -0.04 0.02 -0.00 -0.04 3.95 3.88 2jzaA3 SER 2 HB3 0.01 -0.14 0.13 -0.04 3.93 3.89 2jzaA3 GLN 3 H -0.04 0.11 0.10 -0.55 8.47 8.09 2jzaA3 GLN 3 HA -0.08 0.01 0.36 -0.75 4.36 3.90 2jzaA3 GLN 3 HB2 -0.30 0.16 0.09 -0.04 2.15 2.06 2jzaA3 GLN 3 HB3 -0.15 0.13 0.17 -0.04 2.02 2.13 2jzaA3 GLN 3 HG2 -0.07 -0.00 0.02 -0.04 2.40 2.31 2jzaA3 GLN 3 HG3 -0.10 -0.11 -0.22 -0.04 2.39 1.91 2jzaA3 GLN 3 HE21 -0.05 -0.01 0.05 -0.04 6.97 6.92 2jzaA3 GLN 3 HE22 -0.05 -0.03 0.06 -0.04 7.69 7.63 2jzaA3 TRP 4 H 0.13 0.10 0.04 -0.55 7.97 7.69 2jzaA3 TRP 4 HA 0.00 0.45 0.92 -0.75 4.62 5.24 2jzaA3 TRP 4 HB2 -0.00 -0.05 -0.00 -0.04 3.23 3.13 2jzaA3 TRP 4 HB3 -0.00 -0.03 -0.19 -0.04 3.23 2.97 2jzaA3 TRP 4 HD1 -0.00 -0.09 -0.17 -0.04 7.22 6.92 2jzaA3 TRP 4 HE1 -0.00 0.56 -0.42 -0.04 10.20 10.30 2jzaA3 TRP 4 HE3 0.00 -0.05 -0.69 -0.04 7.59 6.82 2jzaA3 TRP 4 HZ2 -0.00 0.02 -0.17 -0.04 7.44 7.24 2jzaA3 TRP 4 HZ3 0.00 -0.10 -0.50 -0.04 7.13 6.49 2jzaA3 TRP 4 HH2 -0.00 0.01 -0.15 -0.04 7.19 7.00 2jzaA3 THR 5 H 0.14 0.73 0.28 -0.55 8.28 8.88 2jzaA3 THR 5 HA 0.07 0.14 0.91 -0.75 4.39 4.76 2jzaA3 THR 5 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 2jzaA3 THR 5 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2jzaA3 THR 6 H 0.05 0.15 0.12 -0.55 8.28 8.05 2jzaA3 THR 6 HA 0.04 0.15 0.65 -0.75 4.39 4.48 2jzaA3 THR 6 HB 0.02 0.01 0.11 -0.04 4.32 4.41 2jzaA3 THR 6 HG23 0.01 -0.00 -0.23 -0.04 1.22 0.95 2jzaA3 VAL 7 H 0.03 0.71 0.40 -0.55 8.24 8.82 2jzaA3 VAL 7 HA 0.00 0.07 0.53 -0.75 4.13 3.98 2jzaA3 VAL 7 HB 0.01 -0.06 0.14 -0.04 2.12 2.17 2jzaA3 VAL 7 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 2jzaA3 VAL 7 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2jzaA3 CYS 8 H 0.00 0.26 0.22 -0.55 8.50 8.44 2jzaA3 CYS 8 HA -0.00 0.10 0.37 -0.75 4.58 4.30 2jzaA3 CYS 8 HB2 -0.01 0.24 -0.30 -0.04 2.97 2.87 2jzaA3 CYS 8 HB3 -0.01 0.05 -0.11 -0.04 2.97 2.87 2jzaA3 LYS 9 H -0.01 0.16 0.16 -0.55 8.42 8.18 2jzaA3 LYS 9 HA -0.01 0.18 0.61 -0.75 4.32 4.35 2jzaA3 LYS 9 HB2 -0.01 -0.10 0.18 -0.04 1.87 1.90 2jzaA3 LYS 9 HB3 -0.01 -0.03 0.19 -0.04 1.79 1.90 2jzaA3 LYS 9 HG2 -0.01 0.06 0.05 -0.04 1.46 1.51 2jzaA3 LYS 9 HG3 -0.01 0.01 0.11 -0.04 1.46 1.53 2jzaA3 LYS 9 HD2 -0.01 0.05 0.01 -0.04 1.69 1.71 2jzaA3 LYS 9 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2jzaA3 LYS 9 HE2 -0.01 -0.12 0.04 -0.04 2.99 2.86 2jzaA3 LYS 9 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2jzaA3 LEU 10 H -0.01 0.77 0.43 -0.55 8.37 9.01 2jzaA3 LEU 10 HA -0.01 0.12 0.58 -0.75 4.35 4.28 2jzaA3 LEU 10 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 2jzaA3 LEU 10 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 2jzaA3 LEU 10 HG -0.01 0.04 0.06 -0.04 1.64 1.68 2jzaA3 LEU 10 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 2jzaA3 LEU 10 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2jzaA3 ASP 11 H -0.01 -0.06 -0.21 -0.55 8.40 7.57 2jzaA3 ASP 11 HA -0.01 0.25 0.59 -0.75 4.63 4.71 2jzaA3 ASP 11 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 2jzaA3 ASP 11 HB3 -0.01 -0.09 0.07 -0.04 2.70 2.62 2jzaA3 ASP 12 H -0.01 -0.08 -0.30 -0.55 8.40 7.46 2jzaA3 ASP 12 HA -0.01 0.15 0.45 -0.75 4.63 4.47 2jzaA3 ASP 12 HB2 -0.01 -0.08 0.09 -0.04 2.71 2.68 2jzaA3 ASP 12 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 2jzaA3 ILE 13 H -0.01 0.18 -0.36 -0.55 8.25 7.51 2jzaA3 ILE 13 HA -0.01 0.01 0.60 -0.75 4.18 4.03 2jzaA3 ILE 13 HB -0.00 0.05 0.01 -0.04 1.89 1.92 2jzaA3 ILE 13 HG12 -0.00 -0.03 -0.12 -0.04 1.49 1.29 2jzaA3 ILE 13 HG13 -0.01 0.16 -0.06 -0.04 1.21 1.26 2jzaA3 ILE 13 HG23 0.01 0.02 -0.23 -0.04 0.93 0.68 2jzaA3 ILE 13 HD13 0.00 -0.04 -0.12 -0.04 0.88 0.68 2jzaA3 LEU 14 H -0.01 0.06 0.09 -0.55 8.37 7.96 2jzaA3 LEU 14 HA -0.00 0.13 0.20 -0.75 4.35 3.92 2jzaA3 LEU 14 HB2 -0.01 -0.12 0.01 -0.04 1.64 1.47 2jzaA3 LEU 14 HB3 -0.00 0.10 0.01 -0.04 1.64 1.71 2jzaA3 LEU 14 HG -0.01 0.02 0.09 -0.04 1.64 1.69 2jzaA3 LEU 14 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.86 2jzaA3 LEU 14 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2jzaA3 PRO 15 HA 0.03 0.11 0.62 -0.51 4.44 4.69 2jzaA3 PRO 15 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 2jzaA3 PRO 15 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2jzaA3 PRO 15 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2jzaA3 PRO 15 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2jzaA3 PRO 15 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 2jzaA3 PRO 15 HD3 0.00 0.21 0.15 -0.04 3.65 3.98 2jzaA3 GLY 16 H 0.06 0.81 0.19 -0.55 8.43 8.95 2jzaA3 GLY 16 HA2 0.08 -0.02 0.25 -0.51 4.01 3.81 2jzaA3 GLY 16 HA3 0.04 0.06 0.32 -0.51 4.01 3.93 2jzaA3 THR 17 H 0.05 0.09 -0.33 -0.55 8.28 7.54 2jzaA3 THR 17 HA -0.02 0.17 0.69 -0.75 4.39 4.48 2jzaA3 THR 17 HB -0.05 -0.20 0.02 -0.04 4.32 4.05 2jzaA3 THR 17 HG23 -0.01 0.06 -0.24 -0.04 1.22 0.99 2jzaA3 GLY 18 H -0.15 0.18 -0.03 -0.55 8.43 7.88 2jzaA3 GLY 18 HA2 -0.29 0.60 0.41 -0.51 4.01 4.22 2jzaA3 GLY 18 HA3 -0.86 -0.05 0.20 -0.51 4.01 2.79 2jzaA3 VAL 19 H -0.13 0.42 0.18 -0.55 8.24 8.16 2jzaA3 VAL 19 HA -0.10 0.13 0.92 -0.75 4.13 4.31 2jzaA3 VAL 19 HB -0.05 0.09 0.02 -0.04 2.12 2.14 2jzaA3 VAL 19 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.84 2jzaA3 VAL 19 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 2jzaA3 CYS 20 H -0.06 0.06 0.20 -0.55 8.50 8.15 2jzaA3 CYS 20 HA -0.04 0.15 0.44 -0.75 4.58 4.37 2jzaA3 CYS 20 HB2 -0.03 0.10 -0.19 -0.04 2.97 2.80 2jzaA3 CYS 20 HB3 -0.04 -0.09 -0.12 -0.04 2.97 2.69 2jzaA3 ALA 21 H -0.04 0.87 0.37 -0.55 8.40 9.05 2jzaA3 ALA 21 HA -0.03 0.16 0.92 -0.75 4.34 4.64 2jzaA3 ALA 21 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 2jzaA3 LEU 22 H -0.03 0.18 0.07 -0.55 8.37 8.04 2jzaA3 LEU 22 HA -0.04 0.35 0.75 -0.75 4.35 4.66 2jzaA3 LEU 22 HB2 -0.02 0.02 0.04 -0.04 1.64 1.63 2jzaA3 LEU 22 HB3 -0.02 -0.02 0.20 -0.04 1.64 1.76 2jzaA3 LEU 22 HG -0.03 0.05 -0.20 -0.04 1.64 1.43 2jzaA3 LEU 22 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2jzaA3 LEU 22 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.62 2jzaA3 VAL 23 H -0.06 0.68 0.24 -0.55 8.24 8.56 2jzaA3 VAL 23 HA -0.03 0.16 0.93 -0.75 4.13 4.42 2jzaA3 VAL 23 HB -0.09 0.04 -0.01 -0.04 2.12 2.01 2jzaA3 VAL 23 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 2jzaA3 VAL 23 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.61 2jzaA3 GLU 24 H -0.03 0.24 0.10 -0.55 8.60 8.36 2jzaA3 GLU 24 HA -0.02 0.04 0.27 -0.75 4.29 3.82 2jzaA3 GLU 24 HB2 -0.07 -0.04 -0.47 -0.04 2.09 1.47 2jzaA3 GLU 24 HB3 -0.05 0.12 0.08 -0.04 1.99 2.10 2jzaA3 GLU 24 HG2 -0.03 0.01 -0.11 -0.04 2.34 2.17 2jzaA3 GLU 24 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.30 2jzaA3 GLN 25 H -0.03 0.01 -0.70 -0.55 8.47 7.20 2jzaA3 GLN 25 HA -0.02 0.04 0.12 -0.75 4.36 3.75 2jzaA3 GLN 25 HB2 -0.01 0.23 0.11 -0.04 2.15 2.44 2jzaA3 GLN 25 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.05 2jzaA3 GLN 25 HG2 -0.01 -0.11 -0.46 -0.04 2.40 1.78 2jzaA3 GLN 25 HG3 -0.01 -0.01 -0.13 -0.04 2.39 2.20 2jzaA3 GLN 25 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 2jzaA3 GLN 25 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 2jzaA3 GLN 26 H -0.04 0.30 -0.36 -0.55 8.47 7.82 2jzaA3 GLN 26 HA -0.02 0.15 0.77 -0.75 4.36 4.50 2jzaA3 GLN 26 HB2 -0.03 -0.03 -0.26 -0.04 2.15 1.80 2jzaA3 GLN 26 HB3 -0.06 -0.01 -0.12 -0.04 2.02 1.79 2jzaA3 GLN 26 HG2 -0.00 0.12 0.09 -0.04 2.40 2.57 2jzaA3 GLN 26 HG3 0.02 0.45 0.06 -0.04 2.39 2.88 2jzaA3 GLN 26 HE21 0.08 0.06 0.05 -0.04 6.97 7.11 2jzaA3 GLN 26 HE22 0.04 -0.05 0.08 -0.04 7.69 7.72 2jzaA3 GLN 27 H -0.02 0.18 0.09 -0.55 8.47 8.17 2jzaA3 GLN 27 HA -0.04 0.20 0.66 -0.75 4.36 4.43 2jzaA3 GLN 27 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 2jzaA3 GLN 27 HB3 -0.03 -0.08 -0.18 -0.04 2.02 1.70 2jzaA3 GLN 27 HG2 -0.02 -0.00 -0.18 -0.04 2.40 2.15 2jzaA3 GLN 27 HG3 -0.02 -0.00 -0.13 -0.04 2.39 2.20 2jzaA3 GLN 27 HE21 -0.03 0.01 -0.41 -0.04 6.97 6.49 2jzaA3 GLN 27 HE22 -0.03 -0.02 -0.38 -0.04 7.69 7.22 2jzaA3 ILE 28 H -0.05 0.64 0.27 -0.55 8.25 8.56 2jzaA3 ILE 28 HA -0.02 0.08 0.63 -0.75 4.18 4.12 2jzaA3 ILE 28 HB -0.12 0.01 -0.01 -0.04 1.89 1.73 2jzaA3 ILE 28 HG12 -0.35 0.00 -0.26 -0.04 1.49 0.84 2jzaA3 ILE 28 HG13 -0.20 -0.02 -0.71 -0.04 1.21 0.24 2jzaA3 ILE 28 HG23 -0.09 -0.02 -0.43 -0.04 0.93 0.36 2jzaA3 ILE 28 HD13 -0.60 0.01 -0.17 -0.04 0.88 0.07 2jzaA3 ALA 29 H 0.07 0.66 0.24 -0.55 8.40 8.82 2jzaA3 ALA 29 HA -0.04 0.34 0.65 -0.75 4.34 4.53 2jzaA3 ALA 29 HB3 -0.03 -0.02 -0.14 -0.04 1.41 1.18 2jzaA3 VAL 30 H -0.06 0.52 0.23 -0.55 8.24 8.38 2jzaA3 VAL 30 HA 0.19 0.31 0.97 -0.75 4.13 4.85 2jzaA3 VAL 30 HB 0.01 -0.06 0.13 -0.04 2.12 2.16 2jzaA3 VAL 30 HG13 0.06 0.00 -0.23 -0.04 0.97 0.76 2jzaA3 VAL 30 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2jzaA3 PHE 31 H 0.54 0.84 0.36 -0.55 8.34 9.53 2jzaA3 PHE 31 HA 0.09 0.34 0.93 -0.75 4.62 5.22 2jzaA3 PHE 31 HB2 0.36 -0.04 0.19 -0.04 3.15 3.61 2jzaA3 PHE 31 HB3 0.19 -0.03 0.07 -0.04 3.06 3.25 2jzaA3 PHE 31 HD2 0.08 0.24 -0.00 -0.04 7.28 7.55 2jzaA3 PHE 31 HE2 0.03 0.02 -0.03 -0.04 7.38 7.35 2jzaA3 PHE 31 HZ 0.02 -0.01 -0.15 -0.04 7.32 7.13 2jzaA3 ARG 32 H 0.17 0.59 0.25 -0.55 8.46 8.91 2jzaA3 ARG 32 HA 0.15 0.28 0.54 -0.75 4.34 4.55 2jzaA3 ARG 32 HB2 0.06 0.30 0.08 -0.04 1.90 2.29 2jzaA3 ARG 32 HB3 0.06 -0.18 0.25 -0.04 1.80 1.88 2jzaA3 ARG 32 HG2 0.02 0.05 0.03 -0.04 1.67 1.73 2jzaA3 ARG 32 HG3 0.04 -0.00 -0.27 -0.04 1.67 1.41 2jzaA3 ARG 32 HD2 0.00 -0.06 -0.10 -0.04 3.22 3.02 2jzaA3 ARG 32 HD3 0.01 0.20 -0.36 -0.04 3.22 3.03 2jzaA3 PRO 33 HA 0.13 0.05 0.26 -0.51 4.44 4.38 2jzaA3 PRO 33 HB2 0.16 0.03 -0.01 -0.04 2.28 2.42 2jzaA3 PRO 33 HB3 0.14 0.08 0.01 -0.04 2.02 2.21 2jzaA3 PRO 33 HG2 0.16 0.05 -0.03 -0.04 2.03 2.16 2jzaA3 PRO 33 HG3 0.32 0.08 -0.02 -0.04 2.03 2.36 2jzaA3 PRO 33 HD2 0.48 0.12 -0.03 -0.04 3.68 4.21 2jzaA3 PRO 33 HD3 0.47 0.05 -0.17 -0.04 3.65 3.96 2jzaA3 ARG 34 H 0.19 0.12 -0.11 -0.55 8.46 8.12 2jzaA3 ARG 34 HA 0.09 0.11 0.36 -0.75 4.34 4.14 2jzaA3 ARG 34 HB2 0.11 -0.06 -0.05 -0.04 1.90 1.86 2jzaA3 ARG 34 HB3 0.08 0.06 -0.06 -0.04 1.80 1.84 2jzaA3 ARG 34 HG2 0.11 0.05 -0.03 -0.04 1.67 1.76 2jzaA3 ARG 34 HG3 0.20 -0.05 -0.02 -0.04 1.67 1.76 2jzaA3 ARG 34 HD2 0.15 -0.05 -0.04 -0.04 3.22 3.24 2jzaA3 ARG 34 HD3 0.09 0.02 -0.03 -0.04 3.22 3.26 2jzaA3 ASN 35 H 0.08 0.02 -0.54 -0.55 8.53 7.55 2jzaA3 ASN 35 HA 0.04 0.01 0.34 -0.75 4.76 4.39 2jzaA3 ASN 35 HB2 0.04 -0.03 0.03 -0.04 2.88 2.88 2jzaA3 ASN 35 HB3 0.03 0.23 0.37 -0.04 2.79 3.38 2jzaA3 ASN 35 HD21 0.02 0.03 0.09 -0.04 7.03 7.13 2jzaA3 ASN 35 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 2jzaA3 ASP 36 H 0.01 0.23 -0.05 -0.55 8.40 8.04 2jzaA3 ASP 36 HA 0.00 0.14 0.40 -0.75 4.63 4.41 2jzaA3 ASP 36 HB2 0.02 0.36 -0.34 -0.04 2.71 2.71 2jzaA3 ASP 36 HB3 0.01 -0.22 -0.04 -0.04 2.70 2.41 2jzaA3 GLU 37 H -0.02 0.14 0.10 -0.55 8.60 8.27 2jzaA3 GLU 37 HA -0.04 0.27 0.88 -0.75 4.29 4.65 2jzaA3 GLU 37 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.06 2jzaA3 GLU 37 HB3 -0.05 -0.00 0.12 -0.04 1.99 2.01 2jzaA3 GLU 37 HG2 -0.04 0.07 0.02 -0.04 2.34 2.35 2jzaA3 GLU 37 HG3 -0.03 -0.04 -0.13 -0.04 2.34 2.11 2jzaA3 GLN 38 H -0.05 -0.04 -0.06 -0.55 8.47 7.78 2jzaA3 GLN 38 HA -0.22 0.10 0.44 -0.75 4.36 3.93 2jzaA3 GLN 38 HB2 -0.01 -0.09 0.07 -0.04 2.15 2.08 2jzaA3 GLN 38 HB3 -0.24 0.05 -0.06 -0.04 2.02 1.73 2jzaA3 GLN 38 HG2 0.07 0.03 -0.02 -0.04 2.40 2.44 2jzaA3 GLN 38 HG3 -0.06 0.06 -0.02 -0.04 2.39 2.33 2jzaA3 GLN 38 HE21 -0.05 0.06 -0.12 -0.04 6.97 6.82 2jzaA3 GLN 38 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 2jzaA3 VAL 39 H -0.27 0.24 0.26 -0.55 8.24 7.93 2jzaA3 VAL 39 HA -0.14 0.40 0.93 -0.75 4.13 4.57 2jzaA3 VAL 39 HB -0.01 -0.03 -0.06 -0.04 2.12 1.97 2jzaA3 VAL 39 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.71 2jzaA3 VAL 39 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 2jzaA3 TYR 40 H 0.15 0.54 0.18 -0.55 8.29 8.62 2jzaA3 TYR 40 HA 0.09 0.21 0.98 -0.75 4.56 5.08 2jzaA3 TYR 40 HB2 0.08 -0.13 0.19 -0.04 3.06 3.16 2jzaA3 TYR 40 HB3 -0.08 0.23 0.06 -0.04 2.98 3.14 2jzaA3 TYR 40 HD2 0.11 0.02 -0.15 -0.04 7.15 7.08 2jzaA3 TYR 40 HE2 0.08 -0.04 -0.13 -0.04 6.85 6.71 2jzaA3 ALA 41 H 0.17 0.26 0.01 -0.55 8.40 8.30 2jzaA3 ALA 41 HA 0.20 0.46 1.07 -0.75 4.34 5.33 2jzaA3 ALA 41 HB3 0.07 -0.00 -0.04 -0.04 1.41 1.40 2jzaA3 ILE 42 H 0.26 0.67 0.30 -0.55 8.25 8.94 2jzaA3 ILE 42 HA 0.41 0.11 0.88 -0.75 4.18 4.82 2jzaA3 ILE 42 HB 0.04 0.22 0.09 -0.04 1.89 2.21 2jzaA3 ILE 42 HG12 0.10 0.09 -0.03 -0.04 1.49 1.61 2jzaA3 ILE 42 HG13 0.18 -0.23 -0.11 -0.04 1.21 1.01 2jzaA3 ILE 42 HG23 0.04 -0.08 -0.17 -0.04 0.93 0.68 2jzaA3 ILE 42 HD13 -0.26 0.01 -0.14 -0.04 0.88 0.45 2jzaA3 SER 43 H 0.31 0.28 0.11 -0.55 8.46 8.62 2jzaA3 SER 43 HA 0.06 0.12 0.63 -0.75 4.49 4.55 2jzaA3 SER 43 HB2 0.14 -0.09 0.25 -0.04 3.95 4.21 2jzaA3 SER 43 HB3 0.06 0.03 0.26 -0.04 3.93 4.23 2jzaA3 ASN 44 H 0.10 0.60 -0.44 -0.55 8.53 8.25 2jzaA3 ASN 44 HA -0.13 0.14 0.63 -0.75 4.76 4.65 2jzaA3 ASN 44 HB2 0.04 0.04 -0.09 -0.04 2.88 2.84 2jzaA3 ASN 44 HB3 0.30 -0.00 0.06 -0.04 2.79 3.11 2jzaA3 ASN 44 HD21 0.14 -0.04 -0.12 -0.04 7.03 6.97 2jzaA3 ASN 44 HD22 -0.23 0.06 -0.07 -0.04 7.74 7.46 2jzaA3 ILE 45 H -0.09 0.52 -0.19 -0.55 8.25 7.93 2jzaA3 ILE 45 HA -0.03 0.05 0.72 -0.75 4.18 4.17 2jzaA3 ILE 45 HB -0.04 0.10 -0.17 -0.04 1.89 1.74 2jzaA3 ILE 45 HG12 -0.01 -0.09 -0.56 -0.04 1.49 0.79 2jzaA3 ILE 45 HG13 -0.02 0.02 -0.49 -0.04 1.21 0.68 2jzaA3 ILE 45 HG23 -0.03 0.01 -0.29 -0.04 0.93 0.59 2jzaA3 ILE 45 HD13 -0.02 0.03 -0.51 -0.04 0.88 0.34 2jzaA3 ASP 46 H -0.03 0.50 0.27 -0.55 8.40 8.59 2jzaA3 ASP 46 HA -0.11 0.16 0.57 -0.75 4.63 4.50 2jzaA3 ASP 46 HB2 0.03 0.01 0.17 -0.04 2.71 2.89 2jzaA3 ASP 46 HB3 0.03 0.00 0.31 -0.04 2.70 3.01 2jzaA3 PRO 47 HA 0.02 0.17 0.44 -0.51 4.44 4.56 2jzaA3 PRO 47 HB2 0.11 0.06 0.15 -0.04 2.28 2.56 2jzaA3 PRO 47 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 2jzaA3 PRO 47 HG2 0.22 0.04 -0.03 -0.04 2.03 2.22 2jzaA3 PRO 47 HG3 0.24 0.08 0.07 -0.04 2.03 2.38 2jzaA3 PRO 47 HD2 0.10 0.02 0.19 -0.04 3.68 3.95 2jzaA3 PRO 47 HD3 -0.29 0.23 0.28 -0.04 3.65 3.83 2jzaA3 PHE 48 H 0.18 -0.12 -0.50 -0.55 8.34 7.35 2jzaA3 PHE 48 HA 0.03 0.28 0.84 -0.75 4.62 5.01 2jzaA3 PHE 48 HB2 0.05 0.04 -0.01 -0.04 3.15 3.19 2jzaA3 PHE 48 HB3 0.03 -0.13 0.08 -0.04 3.06 3.00 2jzaA3 PHE 48 HD2 0.02 -0.02 -0.03 -0.04 7.28 7.21 2jzaA3 PHE 48 HE2 0.01 0.01 -0.04 -0.04 7.38 7.33 2jzaA3 PHE 48 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2jzaA3 ALA 49 H 0.11 -0.08 0.02 -0.55 8.40 7.91 2jzaA3 ALA 49 HA -0.24 0.30 0.82 -0.75 4.34 4.47 2jzaA3 ALA 49 HB3 -0.04 0.00 -0.03 -0.04 1.41 1.30 2jzaA3 GLN 50 H 0.00 -0.08 -0.12 -0.55 8.47 7.72 2jzaA3 GLN 50 HA -0.01 0.24 0.35 -0.75 4.36 4.18 2jzaA3 GLN 50 HB2 -0.04 0.20 -0.19 -0.04 2.15 2.08 2jzaA3 GLN 50 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.98 2jzaA3 GLN 50 HG2 -0.03 0.01 -0.15 -0.04 2.40 2.19 2jzaA3 GLN 50 HG3 -0.02 0.00 -0.09 -0.04 2.39 2.24 2jzaA3 GLN 50 HE21 -0.00 0.15 -0.03 -0.04 6.97 7.05 2jzaA3 GLN 50 HE22 -0.01 0.19 -0.72 -0.04 7.69 7.12 2jzaA3 ALA 51 H -0.00 0.13 0.18 -0.55 8.40 8.16 2jzaA3 ALA 51 HA -0.02 0.17 0.52 -0.75 4.34 4.25 2jzaA3 ALA 51 HB3 -0.00 0.06 -0.10 -0.04 1.41 1.33 2jzaA3 SER 52 H -0.04 0.21 0.14 -0.55 8.46 8.23 2jzaA3 SER 52 HA -0.03 0.14 0.83 -0.75 4.49 4.68 2jzaA3 SER 52 HB2 -0.15 0.07 0.16 -0.04 3.95 3.98 2jzaA3 SER 52 HB3 -0.09 0.03 -0.03 -0.04 3.93 3.80 2jzaA3 VAL 53 H 0.01 0.37 0.14 -0.55 8.24 8.21 2jzaA3 VAL 53 HA 0.01 0.28 0.87 -0.75 4.13 4.53 2jzaA3 VAL 53 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 2jzaA3 VAL 53 HG13 0.02 0.02 -0.12 -0.04 0.97 0.86 2jzaA3 VAL 53 HG23 0.05 0.01 -0.02 -0.04 0.95 0.94 2jzaA3 LEU 54 H 0.03 0.14 -0.17 -0.55 8.37 7.83 2jzaA3 LEU 54 HA 0.10 0.12 0.76 -0.75 4.35 4.57 2jzaA3 LEU 54 HB2 0.13 0.15 -0.08 -0.04 1.64 1.79 2jzaA3 LEU 54 HB3 0.26 0.05 0.04 -0.04 1.64 1.95 2jzaA3 LEU 54 HG 0.13 -0.05 -0.14 -0.04 1.64 1.54 2jzaA3 LEU 54 HD13 0.01 -0.05 -0.19 -0.04 0.93 0.66 2jzaA3 LEU 54 HD23 0.27 0.02 -0.12 -0.04 0.89 1.02 2jzaA3 SER 55 H 0.02 0.03 -0.50 -0.55 8.46 7.47 2jzaA3 SER 55 HA 0.36 0.23 0.72 -0.75 4.49 5.04 2jzaA3 SER 55 HB2 -0.58 0.01 -0.12 -0.04 3.95 3.22 2jzaA3 SER 55 HB3 -0.59 0.01 -0.11 -0.04 3.93 3.19 2jzaA3 ARG 56 H -0.04 0.15 -0.01 -0.55 8.46 8.01 2jzaA3 ARG 56 HA 0.03 0.20 0.41 -0.75 4.34 4.22 2jzaA3 ARG 56 HB2 0.00 0.09 0.23 -0.04 1.90 2.19 2jzaA3 ARG 56 HB3 -0.03 -0.06 0.15 -0.04 1.80 1.81 2jzaA3 ARG 56 HG2 -0.04 0.02 0.17 -0.04 1.67 1.79 2jzaA3 ARG 56 HG3 -0.00 -0.01 0.09 -0.04 1.67 1.70 2jzaA3 ARG 56 HD2 -0.01 0.04 0.09 -0.04 3.22 3.30 2jzaA3 ARG 56 HD3 -0.03 -0.02 0.08 -0.04 3.22 3.22 2jzaA3 GLY 57 H 0.07 0.48 -0.74 -0.55 8.43 7.70 2jzaA3 GLY 57 HA2 0.03 0.17 0.89 -0.51 4.01 4.59 2jzaA3 GLY 57 HA3 0.05 0.09 0.34 -0.51 4.01 3.97 2jzaA3 ILE 58 H 0.06 0.78 0.20 -0.55 8.25 8.74 2jzaA3 ILE 58 HA 0.05 0.20 0.93 -0.75 4.18 4.60 2jzaA3 ILE 58 HB 0.06 -0.09 0.10 -0.04 1.89 1.91 2jzaA3 ILE 58 HG12 0.03 0.07 -0.13 -0.04 1.49 1.42 2jzaA3 ILE 58 HG13 0.03 -0.05 -0.23 -0.04 1.21 0.92 2jzaA3 ILE 58 HG23 0.04 0.00 -0.21 -0.04 0.93 0.72 2jzaA3 ILE 58 HD13 0.03 0.00 -0.09 -0.04 0.88 0.78 2jzaA3 VAL 59 H 0.06 0.24 0.08 -0.55 8.24 8.08 2jzaA3 VAL 59 HA 0.10 0.16 0.80 -0.75 4.13 4.43 2jzaA3 VAL 59 HB 0.07 -0.00 0.16 -0.04 2.12 2.31 2jzaA3 VAL 59 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.84 2jzaA3 VAL 59 HG23 0.09 0.02 -0.06 -0.04 0.95 0.97 2jzaA3 ALA 60 H 0.13 0.58 0.17 -0.55 8.40 8.72 2jzaA3 ALA 60 HA 0.06 0.15 0.81 -0.75 4.34 4.61 2jzaA3 ALA 60 HB3 0.04 -0.02 -0.12 -0.04 1.41 1.27 2jzaA3 GLU 61 H 0.09 0.23 0.11 -0.55 8.60 8.48 2jzaA3 GLU 61 HA 0.21 0.21 0.96 -0.75 4.29 4.92 2jzaA3 GLU 61 HB2 0.10 0.02 -0.03 -0.04 2.09 2.13 2jzaA3 GLU 61 HB3 0.09 -0.02 0.11 -0.04 1.99 2.13 2jzaA3 GLU 61 HG2 0.12 -0.10 -0.43 -0.04 2.34 1.89 2jzaA3 GLU 61 HG3 0.12 0.06 -0.25 -0.04 2.34 2.23 2jzaA3 HIS 62 H 0.38 0.86 0.09 -0.55 8.41 9.20 2jzaA3 HIS 62 HA 0.03 0.19 0.81 -0.75 4.63 4.91 2jzaA3 HIS 62 HB2 0.04 0.02 -0.09 -0.04 3.26 3.19 2jzaA3 HIS 62 HB3 0.37 -0.11 0.20 -0.04 3.20 3.62 2jzaA3 HIS 62 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 2jzaA3 HIS 62 HE1 -0.11 0.02 -0.03 -0.04 7.75 7.58 2jzaA3 GLN 63 H 0.10 0.32 -0.16 -0.55 8.47 8.19 2jzaA3 GLN 63 HA 0.03 0.06 0.34 -0.75 4.36 4.05 2jzaA3 GLN 63 HB2 -0.05 0.13 0.09 -0.04 2.15 2.27 2jzaA3 GLN 63 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2jzaA3 GLN 63 HG2 -0.08 -0.03 -0.09 -0.04 2.40 2.16 2jzaA3 GLN 63 HG3 -0.07 0.02 -0.02 -0.04 2.39 2.27 2jzaA3 GLN 63 HE21 0.01 -0.01 0.06 -0.04 6.97 6.98 2jzaA3 GLN 63 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2jzaA3 ASP 64 H 0.08 0.38 0.37 -0.55 8.40 8.69 2jzaA3 ASP 64 HA 0.08 0.22 0.85 -0.75 4.63 5.02 2jzaA3 ASP 64 HB2 0.04 0.01 -0.05 -0.04 2.71 2.67 2jzaA3 ASP 64 HB3 0.06 -0.00 0.07 -0.04 2.70 2.78 2jzaA3 ASP 65 H 0.19 0.32 0.13 -0.55 8.40 8.49 2jzaA3 ASP 65 HA 0.16 0.12 0.53 -0.75 4.63 4.69 2jzaA3 ASP 65 HB2 0.28 0.03 0.13 -0.04 2.71 3.11 2jzaA3 ASP 65 HB3 0.74 -0.02 0.04 -0.04 2.70 3.42 2jzaA3 LEU 66 H -0.23 0.13 0.16 -0.55 8.37 7.89 2jzaA3 LEU 66 HA 0.10 0.24 1.01 -0.75 4.35 4.94 2jzaA3 LEU 66 HB2 -0.23 -0.09 0.16 -0.04 1.64 1.43 2jzaA3 LEU 66 HB3 -0.12 0.05 -0.03 -0.04 1.64 1.49 2jzaA3 LEU 66 HG 0.15 0.09 -0.22 -0.04 1.64 1.62 2jzaA3 LEU 66 HD13 0.16 -0.00 -0.07 -0.04 0.93 0.98 2jzaA3 LEU 66 HD23 0.10 0.03 -0.16 -0.04 0.89 0.82 2jzaA3 TRP 67 H 0.28 0.87 0.38 -0.55 7.97 8.96 2jzaA3 TRP 67 HA -0.13 0.09 1.12 -0.75 4.62 4.94 2jzaA3 TRP 67 HB2 -0.05 0.04 0.01 -0.04 3.23 3.19 2jzaA3 TRP 67 HB3 -0.04 0.02 -0.01 -0.04 3.23 3.15 2jzaA3 TRP 67 HD1 0.01 0.12 -0.30 -0.04 7.22 7.01 2jzaA3 TRP 67 HE1 0.15 -0.01 -0.12 -0.04 10.20 10.18 2jzaA3 TRP 67 HE3 -0.01 -0.00 -0.48 -0.04 7.59 7.05 2jzaA3 TRP 67 HZ2 0.10 0.01 -0.07 -0.04 7.44 7.44 2jzaA3 TRP 67 HZ3 0.05 0.07 -0.67 -0.04 7.13 6.53 2jzaA3 TRP 67 HH2 0.07 0.09 -0.12 -0.04 7.19 7.18 2jzaA3 VAL 68 H 0.22 0.84 0.40 -0.55 8.24 9.16 2jzaA3 VAL 68 HA 0.13 0.23 0.97 -0.75 4.13 4.71 2jzaA3 VAL 68 HB 0.08 -0.04 -0.15 -0.04 2.12 1.97 2jzaA3 VAL 68 HG13 0.16 -0.01 -0.09 -0.04 0.97 0.98 2jzaA3 VAL 68 HG23 0.20 -0.01 -0.15 -0.04 0.95 0.95 2jzaA3 ALA 69 H 0.10 0.77 0.30 -0.55 8.40 9.02 2jzaA3 ALA 69 HA -0.03 0.37 1.10 -0.75 4.34 5.02 2jzaA3 ALA 69 HB3 0.07 -0.00 -0.04 -0.04 1.41 1.40 2jzaA3 SER 70 H -0.06 0.56 0.20 -0.55 8.46 8.61 2jzaA3 SER 70 HA 0.05 0.19 0.60 -0.75 4.49 4.58 2jzaA3 SER 70 HB2 0.08 0.07 0.16 -0.04 3.95 4.23 2jzaA3 SER 70 HB3 -0.00 -0.33 0.18 -0.04 3.93 3.74 2jzaA3 PRO 71 HA 0.01 0.13 0.34 -0.51 4.44 4.41 2jzaA3 PRO 71 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 2jzaA3 PRO 71 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 2jzaA3 PRO 71 HG2 0.02 -0.06 0.13 -0.04 2.03 2.07 2jzaA3 PRO 71 HG3 0.02 0.19 0.06 -0.04 2.03 2.26 2jzaA3 PRO 71 HD2 0.03 0.43 0.33 -0.04 3.68 4.43 2jzaA3 PRO 71 HD3 0.03 0.10 0.16 -0.04 3.65 3.90 2jzaA3 LEU 72 H 0.01 0.03 -0.14 -0.55 8.37 7.72 2jzaA3 LEU 72 HA -0.00 0.27 0.72 -0.75 4.35 4.58 2jzaA3 LEU 72 HB2 0.02 -0.13 0.12 -0.04 1.64 1.61 2jzaA3 LEU 72 HB3 0.00 0.06 -0.00 -0.04 1.64 1.66 2jzaA3 LEU 72 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 2jzaA3 LEU 72 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2jzaA3 LEU 72 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 2jzaA3 LYS 73 H 0.02 0.00 0.02 -0.55 8.42 7.91 2jzaA3 LYS 73 HA 0.01 0.19 0.35 -0.75 4.32 4.12 2jzaA3 LYS 73 HB2 0.10 -0.11 0.00 -0.04 1.87 1.82 2jzaA3 LYS 73 HB3 0.11 0.06 0.07 -0.04 1.79 1.99 2jzaA3 LYS 73 HG2 0.04 0.06 -0.03 -0.04 1.46 1.49 2jzaA3 LYS 73 HG3 0.07 -0.04 0.04 -0.04 1.46 1.49 2jzaA3 LYS 73 HD2 0.09 -0.05 0.01 -0.04 1.69 1.70 2jzaA3 LYS 73 HD3 0.19 -0.01 -0.01 -0.04 1.68 1.81 2jzaA3 LYS 73 HE2 0.15 0.04 0.00 -0.04 2.99 3.14 2jzaA3 LYS 73 HE3 0.04 0.04 -0.02 -0.04 2.99 3.02 2jzaA3 LYS 74 H -0.03 -0.02 -0.42 -0.55 8.42 7.39 2jzaA3 LYS 74 HA -0.17 0.32 0.24 -0.75 4.32 3.96 2jzaA3 LYS 74 HB2 -0.07 0.13 -0.23 -0.04 1.87 1.66 2jzaA3 LYS 74 HB3 -0.11 -0.07 0.11 -0.04 1.79 1.68 2jzaA3 LYS 74 HG2 -0.04 0.11 -0.14 -0.04 1.46 1.35 2jzaA3 LYS 74 HG3 -0.03 0.15 -0.44 -0.04 1.46 1.10 2jzaA3 LYS 74 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 2jzaA3 LYS 74 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2jzaA3 LYS 74 HE2 -0.02 0.06 -0.07 -0.04 2.99 2.92 2jzaA3 LYS 74 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2jzaA3 GLN 75 H -0.08 -0.07 -0.29 -0.55 8.47 7.48 2jzaA3 GLN 75 HA -0.32 0.14 0.82 -0.75 4.36 4.24 2jzaA3 GLN 75 HB2 0.17 -0.06 0.06 -0.04 2.15 2.28 2jzaA3 GLN 75 HB3 -0.33 -0.01 -0.03 -0.04 2.02 1.61 2jzaA3 GLN 75 HG2 0.07 0.16 -0.11 -0.04 2.40 2.48 2jzaA3 GLN 75 HG3 0.56 -0.00 -0.01 -0.04 2.39 2.90 2jzaA3 GLN 75 HE21 -0.09 0.23 -0.04 -0.04 6.97 7.04 2jzaA3 GLN 75 HE22 -0.08 -0.15 0.10 -0.04 7.69 7.52 2jzaA3 HIS 76 H -0.38 0.07 0.18 -0.55 8.41 7.74 2jzaA3 HIS 76 HA -0.07 0.48 1.13 -0.75 4.63 5.42 2jzaA3 HIS 76 HB2 -0.15 -0.34 0.24 -0.04 3.26 2.98 2jzaA3 HIS 76 HB3 -0.07 0.10 0.00 -0.04 3.20 3.19 2jzaA3 HIS 76 HD2 -0.08 0.02 -0.13 -0.04 6.97 6.73 2jzaA3 HIS 76 HE1 -0.09 0.06 0.03 -0.04 7.75 7.71 2jzaA3 PHE 77 H 0.19 0.78 0.37 -0.55 8.34 9.13 2jzaA3 PHE 77 HA 0.26 0.37 0.96 -0.75 4.62 5.47 2jzaA3 PHE 77 HB2 0.04 0.05 -0.05 -0.04 3.15 3.15 2jzaA3 PHE 77 HB3 0.01 -0.02 0.01 -0.04 3.06 3.03 2jzaA3 PHE 77 HD2 0.13 0.16 -0.32 -0.04 7.28 7.21 2jzaA3 PHE 77 HE2 0.17 -0.08 -0.05 -0.04 7.38 7.38 2jzaA3 PHE 77 HZ 0.37 -0.11 0.02 -0.04 7.32 7.56 2jzaA3 ARG 78 H -0.03 0.27 0.17 -0.55 8.46 8.32 2jzaA3 ARG 78 HA -0.72 0.25 0.95 -0.75 4.34 4.07 2jzaA3 ARG 78 HB2 -0.51 -0.31 0.18 -0.04 1.90 1.21 2jzaA3 ARG 78 HB3 -0.92 -0.03 0.05 -0.04 1.80 0.86 2jzaA3 ARG 78 HG2 -2.26 0.06 -0.06 -0.04 1.67 -0.63 2jzaA3 ARG 78 HG3 -1.63 0.08 -0.06 -0.04 1.67 0.01 2jzaA3 ARG 78 HD2 -0.45 -0.07 -0.01 -0.04 3.22 2.65 2jzaA3 ARG 78 HD3 -0.57 0.02 -0.04 -0.04 3.22 2.59 2jzaA3 LEU 79 H -0.80 0.72 0.30 -0.55 8.37 8.05 2jzaA3 LEU 79 HA -0.69 0.10 0.31 -0.75 4.35 3.31 2jzaA3 LEU 79 HB2 -0.91 0.00 0.03 -0.04 1.64 0.73 2jzaA3 LEU 79 HB3 -0.93 -0.00 -0.03 -0.04 1.64 0.64 2jzaA3 LEU 79 HG -0.34 0.03 -0.35 -0.04 1.64 0.94 2jzaA3 LEU 79 HD13 -0.15 -0.00 -0.12 -0.04 0.93 0.61 2jzaA3 LEU 79 HD23 -0.24 0.01 -0.15 -0.04 0.89 0.47 2jzaA3 TYR 80 H -1.07 0.03 -0.28 -0.55 8.29 6.41 2jzaA3 TYR 80 HA -0.16 0.26 0.78 -0.75 4.56 4.68 2jzaA3 TYR 80 HB2 -0.03 0.05 0.17 -0.04 3.06 3.21 2jzaA3 TYR 80 HB3 -0.07 0.06 -0.11 -0.04 2.98 2.82 2jzaA3 TYR 80 HD2 -0.45 0.04 -0.13 -0.04 7.15 6.57 2jzaA3 TYR 80 HE2 -0.18 0.02 0.00 -0.04 6.85 6.66 2jzaA3 ASP 81 H -0.29 0.21 -0.36 -0.55 8.40 7.42 2jzaA3 ASP 81 HA -0.19 0.24 0.75 -0.75 4.63 4.68 2jzaA3 ASP 81 HB2 -0.20 0.13 -0.16 -0.04 2.71 2.44 2jzaA3 ASP 81 HB3 -0.39 -0.18 0.06 -0.04 2.70 2.15 2jzaA3 GLY 82 H -0.22 0.05 0.14 -0.55 8.43 7.86 2jzaA3 GLY 82 HA2 -0.13 0.01 0.23 -0.51 4.01 3.61 2jzaA3 GLY 82 HA3 -0.10 0.46 0.64 -0.51 4.01 4.50 2jzaA3 PHE 83 H -0.02 -0.00 -0.09 -0.55 8.34 7.67 2jzaA3 PHE 83 HA 0.16 0.14 0.59 -0.75 4.62 4.75 2jzaA3 PHE 83 HB2 0.03 -0.07 0.05 -0.04 3.15 3.13 2jzaA3 PHE 83 HB3 0.14 0.11 0.07 -0.04 3.06 3.34 2jzaA3 PHE 83 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 2jzaA3 PHE 83 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 2jzaA3 PHE 83 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2jzaA3 CYS 84 H 0.29 0.16 0.17 -0.55 8.50 8.57 2jzaA3 CYS 84 HA 0.21 0.31 0.69 -0.75 4.58 5.03 2jzaA3 CYS 84 HB2 0.10 0.24 -0.02 -0.04 2.97 3.25 2jzaA3 CYS 84 HB3 0.02 -0.25 0.05 -0.04 2.97 2.75 2jzaA3 LEU 85 H 0.10 0.47 0.31 -0.55 8.37 8.71 2jzaA3 LEU 85 HA -0.16 0.19 0.74 -0.75 4.35 4.37 2jzaA3 LEU 85 HB2 -0.41 0.01 -0.07 -0.04 1.64 1.12 2jzaA3 LEU 85 HB3 -0.24 -0.11 0.15 -0.04 1.64 1.39 2jzaA3 LEU 85 HG -0.57 0.04 -0.24 -0.04 1.64 0.83 2jzaA3 LEU 85 HD13 -1.58 0.01 -0.04 -0.04 0.93 -0.72 2jzaA3 LEU 85 HD23 -0.72 -0.00 -0.10 -0.04 0.89 0.02 2jzaA3 GLU 86 H -0.11 0.03 0.18 -0.55 8.60 8.15 2jzaA3 GLU 86 HA -0.13 0.27 0.83 -0.75 4.29 4.52 2jzaA3 GLU 86 HB2 -0.31 -0.02 0.08 -0.04 2.09 1.80 2jzaA3 GLU 86 HB3 -0.16 0.04 0.18 -0.04 1.99 2.01 2jzaA3 GLU 86 HG2 -0.44 -0.13 -0.30 -0.04 2.34 1.42 2jzaA3 GLU 86 HG3 -0.42 0.02 -0.04 -0.04 2.34 1.85 2jzaA3 ASP 87 H -0.02 0.07 -0.14 -0.55 8.40 7.77 2jzaA3 ASP 87 HA -0.02 0.30 0.82 -0.75 4.63 4.99 2jzaA3 ASP 87 HB2 -0.08 -0.00 0.10 -0.04 2.71 2.69 2jzaA3 ASP 87 HB3 -0.05 -0.09 0.21 -0.04 2.70 2.73 2jzaA3 GLY 88 H -0.02 0.03 0.19 -0.55 8.43 8.09 2jzaA3 GLY 88 HA2 0.03 0.08 0.26 -0.51 4.01 3.87 2jzaA3 GLY 88 HA3 -0.01 0.14 0.40 -0.51 4.01 4.04 2jzaA3 ALA 89 H -0.00 -0.13 0.16 -0.55 8.40 7.88 2jzaA3 ALA 89 HA -0.08 0.23 0.60 -0.75 4.34 4.34 2jzaA3 ALA 89 HB3 -0.26 -0.01 0.11 -0.04 1.41 1.21 2jzaA3 TYR 90 H 0.17 -0.12 0.05 -0.55 8.29 7.84 2jzaA3 TYR 90 HA 0.09 0.24 0.66 -0.75 4.56 4.80 2jzaA3 TYR 90 HB2 0.50 -0.19 0.14 -0.04 3.06 3.47 2jzaA3 TYR 90 HB3 0.05 0.12 -0.07 -0.04 2.98 3.04 2jzaA3 TYR 90 HD2 0.24 0.02 -0.01 -0.04 7.15 7.36 2jzaA3 TYR 90 HE2 0.09 -0.00 -0.01 -0.04 6.85 6.88 2jzaA3 SER 91 H 0.63 -0.09 0.01 -0.55 8.46 8.46 2jzaA3 SER 91 HA 0.31 0.07 0.42 -0.75 4.49 4.54 2jzaA3 SER 91 HB2 0.12 0.30 0.30 -0.04 3.95 4.63 2jzaA3 SER 91 HB3 0.14 0.02 0.04 -0.04 3.93 4.09 2jzaA3 VAL 92 H -0.17 0.37 0.19 -0.55 8.24 8.09 2jzaA3 VAL 92 HA -0.05 0.24 0.72 -0.75 4.13 4.28 2jzaA3 VAL 92 HB -0.12 -0.04 0.03 -0.04 2.12 1.94 2jzaA3 VAL 92 HG13 -0.32 -0.04 -0.09 -0.04 0.97 0.48 2jzaA3 VAL 92 HG23 -0.37 0.00 -0.12 -0.04 0.95 0.42 2jzaA3 ALA 93 H -0.07 0.09 0.15 -0.55 8.40 8.02 2jzaA3 ALA 93 HA -0.11 0.26 0.81 -0.75 4.34 4.54 2jzaA3 ALA 93 HB3 -0.23 0.01 0.04 -0.04 1.41 1.18 2jzaA3 ALA 94 H -0.24 0.20 0.11 -0.55 8.40 7.93 2jzaA3 ALA 94 HA -0.05 0.08 0.92 -0.75 4.34 4.54 2jzaA3 ALA 94 HB3 -0.10 0.03 -0.13 -0.04 1.41 1.17 2jzaA3 TYR 95 H 0.21 0.22 0.26 -0.55 8.29 8.42 2jzaA3 TYR 95 HA -0.04 0.08 0.81 -0.75 4.56 4.65 2jzaA3 TYR 95 HB2 0.02 0.24 0.17 -0.04 3.06 3.44 2jzaA3 TYR 95 HB3 -0.03 0.17 0.21 -0.04 2.98 3.29 2jzaA3 TYR 95 HD2 -0.02 0.05 0.16 -0.04 7.15 7.29 2jzaA3 TYR 95 HE2 -0.02 -0.03 0.04 -0.04 6.85 6.79 2jzaA3 ASP 96 H 0.05 0.26 0.33 -0.55 8.40 8.50 2jzaA3 ASP 96 HA 0.10 0.16 0.62 -0.75 4.63 4.75 2jzaA3 ASP 96 HB2 -0.05 0.03 0.18 -0.04 2.71 2.83 2jzaA3 ASP 96 HB3 -0.12 -0.05 0.08 -0.04 2.70 2.56 2jzaA3 THR 97 H 0.24 0.25 0.29 -0.55 8.28 8.51 2jzaA3 THR 97 HA 0.30 0.15 1.06 -0.75 4.39 5.14 2jzaA3 THR 97 HB 0.04 0.01 0.05 -0.04 4.32 4.38 2jzaA3 THR 97 HG23 0.11 0.01 -0.21 -0.04 1.22 1.09 2jzaA3 GLN 98 H 0.08 0.77 0.43 -0.55 8.47 9.21 2jzaA3 GLN 98 HA -0.09 0.10 0.54 -0.75 4.36 4.16 2jzaA3 GLN 98 HB2 -0.36 -0.02 0.05 -0.04 2.15 1.78 2jzaA3 GLN 98 HB3 -0.53 0.10 -0.15 -0.04 2.02 1.40 2jzaA3 GLN 98 HG2 -0.66 0.03 -0.16 -0.04 2.40 1.56 2jzaA3 GLN 98 HG3 -0.35 -0.14 -0.22 -0.04 2.39 1.64 2jzaA3 GLN 98 HE21 -1.25 0.05 -0.12 -0.04 6.97 5.61 2jzaA3 GLN 98 HE22 -1.10 -0.05 -0.19 -0.04 7.69 6.31 2jzaA3 VAL 99 H -0.12 0.22 0.07 -0.55 8.24 7.86 2jzaA3 VAL 99 HA -0.09 0.16 0.99 -0.75 4.13 4.44 2jzaA3 VAL 99 HB -0.07 -0.02 0.26 -0.04 2.12 2.25 2jzaA3 VAL 99 HG13 -0.05 0.01 0.03 -0.04 0.97 0.91 2jzaA3 VAL 99 HG23 -0.06 -0.00 -0.03 -0.04 0.95 0.82 2jzaA3 THR 100 H -0.14 0.22 -0.01 -0.55 8.28 7.80 2jzaA3 THR 100 HA -0.12 0.19 0.69 -0.75 4.39 4.39 2jzaA3 THR 100 HB -0.26 -0.01 -0.01 -0.04 4.32 4.00 2jzaA3 THR 100 HG23 -0.18 -0.00 -0.11 -0.04 1.22 0.89 2jzaA3 ASN 101 H -0.08 0.21 -0.14 -0.55 8.53 7.97 2jzaA3 ASN 101 HA -0.05 0.18 0.61 -0.75 4.76 4.75 2jzaA3 ASN 101 HB2 -0.06 0.08 -0.40 -0.04 2.88 2.46 2jzaA3 ASN 101 HB3 -0.04 -0.12 0.03 -0.04 2.79 2.62 2jzaA3 ASN 101 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 2jzaA3 ASN 101 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 2jzaA3 GLY 102 H -0.03 0.17 0.15 -0.55 8.43 8.17 2jzaA3 GLY 102 HA2 -0.03 0.17 0.61 -0.51 4.01 4.26 2jzaA3 GLY 102 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 2jzaA3 ASN 103 H -0.03 0.01 -0.26 -0.55 8.53 7.70 2jzaA3 ASN 103 HA -0.02 0.10 0.98 -0.75 4.76 5.07 2jzaA3 ASN 103 HB2 -0.01 0.10 -0.08 -0.04 2.88 2.85 2jzaA3 ASN 103 HB3 -0.01 -0.03 -0.11 -0.04 2.79 2.59 2jzaA3 ASN 103 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 2jzaA3 ASN 103 HD22 -0.02 0.05 -0.05 -0.04 7.74 7.68 2jzaA3 VAL 104 H -0.01 0.72 0.29 -0.55 8.24 8.69 2jzaA3 VAL 104 HA -0.03 0.19 0.88 -0.75 4.13 4.42 2jzaA3 VAL 104 HB 0.00 -0.09 0.07 -0.04 2.12 2.06 2jzaA3 VAL 104 HG13 0.01 0.03 -0.09 -0.04 0.97 0.87 2jzaA3 VAL 104 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 2jzaA3 GLN 105 H -0.01 0.57 0.38 -0.55 8.47 8.87 2jzaA3 GLN 105 HA 0.09 0.30 1.06 -0.75 4.36 5.06 2jzaA3 GLN 105 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.00 2jzaA3 GLN 105 HB3 0.24 0.00 -0.20 -0.04 2.02 2.03 2jzaA3 GLN 105 HG2 0.04 -0.00 -0.37 -0.04 2.40 2.03 2jzaA3 GLN 105 HG3 -0.03 -0.04 -0.39 -0.04 2.39 1.89 2jzaA3 GLN 105 HE21 -0.15 -0.06 -0.14 -0.04 6.97 6.57 2jzaA3 GLN 105 HE22 -0.10 0.03 -0.12 -0.04 7.69 7.46 2jzaA3 ILE 106 H 0.19 0.50 0.32 -0.55 8.25 8.71 2jzaA3 ILE 106 HA 0.35 0.14 1.03 -0.75 4.18 4.94 2jzaA3 ILE 106 HB 0.11 0.31 0.17 -0.04 1.89 2.44 2jzaA3 ILE 106 HG12 -0.00 -0.02 -0.46 -0.04 1.49 0.96 2jzaA3 ILE 106 HG13 -0.05 0.01 -0.14 -0.04 1.21 0.98 2jzaA3 ILE 106 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 2jzaA3 ILE 106 HD13 0.02 0.00 0.00 -0.04 0.88 0.87 2jzaA3 SER 107 H 0.05 0.68 0.11 -0.55 8.46 8.75 2jzaA3 SER 107 HA -0.48 0.53 1.12 -0.75 4.49 4.91 2jzaA3 SER 107 HB2 -1.86 -0.05 -0.10 -0.04 3.95 1.90 2jzaA3 SER 107 HB3 -0.42 -0.19 0.18 -0.04 3.93 3.46 2jzaA3 ILE 108 H -0.17 0.43 0.20 -0.55 8.25 8.16 2jzaA3 ILE 108 HA 0.13 0.14 1.00 -0.75 4.18 4.69 2jzaA3 ILE 108 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 2jzaA3 ILE 108 HG12 -0.19 0.08 -0.19 -0.04 1.49 1.14 2jzaA3 ILE 108 HG13 -0.06 -0.05 -0.45 -0.04 1.21 0.61 2jzaA3 ILE 108 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2jzaA3 ILE 108 HD13 -0.13 0.00 -0.19 -0.04 0.88 0.52 2jzaA3 ALA 109 H 0.04 0.22 0.13 -0.55 8.40 8.24 2jzaA3 ALA 109 HA -0.05 0.21 0.89 -0.75 4.34 4.65 2jzaA3 ALA 109 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 2jzaA3 ASP 110 H 0.06 0.17 -0.14 -0.55 8.40 7.94 2jzaA3 ASP 110 HA 0.02 0.03 0.43 -0.75 4.63 4.35 2jzaA3 ASP 110 HB2 0.00 0.18 -0.19 -0.04 2.71 2.66 2jzaA3 ASP 110 HB3 0.04 -0.01 -0.11 -0.04 2.70 2.58 2jzaA3 SER 111 H 0.02 0.04 0.03 -0.55 8.46 8.00 2jzaA3 SER 111 HA 0.04 0.25 0.91 -0.75 4.49 4.92 2jzaA3 SER 111 HB2 0.01 -0.19 0.08 -0.04 3.95 3.80 2jzaA3 SER 111 HB3 -0.00 0.23 -0.12 -0.04 3.93 3.99 2jzaA3 ASP 112 H 0.01 -0.02 0.07 -0.55 8.40 7.91 2jzaA3 ASP 112 HA 0.01 -0.07 0.40 -0.75 4.63 4.22 2jzaA3 ASP 112 HB2 0.02 -0.06 0.03 -0.04 2.71 2.66 2jzaA3 ASP 112 HB3 0.03 0.31 0.51 -0.04 2.70 3.51 2jzaA3 VAL 113 H 0.01 0.05 0.09 -0.55 8.24 7.83 2jzaA3 VAL 113 HA -0.00 0.12 0.27 -0.75 4.13 3.76 2jzaA3 VAL 113 HB 0.00 -0.02 0.14 -0.04 2.12 2.21 2jzaA3 VAL 113 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 2jzaA3 VAL 113 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2jzaA3 ALA 114 H -0.01 0.59 0.29 -0.55 8.40 8.72 2jzaA3 ALA 114 HA -0.00 0.11 0.90 -0.75 4.34 4.60 2jzaA3 ALA 114 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2jzaA3 VAL 115 H -0.01 0.23 -0.06 -0.55 8.24 7.86 2jzaA3 VAL 115 HA -0.01 0.12 0.62 -0.75 4.13 4.11 2jzaA3 VAL 115 HB -0.01 -0.01 -0.06 -0.04 2.12 2.01 2jzaA3 VAL 115 HG13 -0.00 0.02 0.08 -0.04 0.97 1.02 2jzaA3 VAL 115 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 2jzaA3 ASP 116 H -0.01 0.35 0.11 -0.55 8.40 8.30 2jzaA3 ASP 116 HA -0.02 0.11 0.70 -0.75 4.63 4.66 2jzaA3 ASP 116 HB2 -0.02 0.01 -0.19 -0.04 2.71 2.47 2jzaA3 ASP 116 HB3 -0.02 0.00 -0.03 -0.04 2.70 2.61 2jzaA3 ASN 117 H -0.02 0.14 0.04 -0.55 8.53 8.15 2jzaA3 ASN 117 HA -0.01 0.00 0.29 -0.75 4.76 4.29 2jzaA3 ASN 117 HB2 -0.01 0.01 0.01 -0.04 2.88 2.86 2jzaA3 ASN 117 HB3 -0.01 0.01 0.10 -0.04 2.79 2.84 2jzaA3 ASN 117 HD21 -0.01 -0.01 -0.17 -0.04 7.03 6.80 2jzaA3 ASN 117 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.67 2jzaA3 SER 118 H -0.01 0.13 0.10 -0.55 8.46 8.13 2jzaA3 SER 118 HA -0.01 0.22 0.95 -0.75 4.49 4.89 2jzaA3 SER 118 HB2 -0.01 -0.04 0.21 -0.04 3.95 4.07 2jzaA3 SER 118 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2jzaA3 GLN 119 H -0.01 0.21 -0.16 -0.55 8.47 7.96 2jzaA3 GLN 119 HA -0.01 0.11 0.58 -0.75 4.36 4.29 2jzaA3 GLN 119 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.08 2jzaA3 GLN 119 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.04 2jzaA3 GLN 119 HG2 -0.00 -0.03 -0.07 -0.04 2.40 2.25 2jzaA3 GLN 119 HG3 -0.00 0.14 -0.27 -0.04 2.39 2.21 2jzaA3 GLN 119 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2jzaA3 GLN 119 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2jzaA3 PRO 120 HA -0.00 0.02 0.37 -0.51 4.44 4.32 2jzaA3 PRO 120 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2jzaA3 PRO 120 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2jzaA3 PRO 120 HG2 -0.00 -0.00 0.13 -0.04 2.03 2.12 2jzaA3 PRO 120 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2jzaA3 PRO 120 HD2 -0.00 0.01 0.25 -0.04 3.68 3.89 2jzaA3 PRO 120 HD3 -0.00 0.30 0.31 -0.04 3.65 4.22 2jzaA3 LEU 121 H -0.01 0.12 0.20 -0.55 8.37 8.14 2jzaA3 LEU 121 HA -0.00 0.12 0.52 -0.75 4.35 4.24 2jzaA3 LEU 121 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.67 2jzaA3 LEU 121 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.63 2jzaA3 LEU 121 HG -0.01 0.12 0.10 -0.04 1.64 1.81 2jzaA3 LEU 121 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.89 2jzaA3 LEU 121 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2jzaA3 PRO 122 HA 0.01 0.01 0.41 -0.51 4.44 4.36 2jzaA3 PRO 122 HB2 0.02 -0.02 0.10 -0.04 2.28 2.34 2jzaA3 PRO 122 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 2jzaA3 PRO 122 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 2jzaA3 PRO 122 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2jzaA3 PRO 122 HD2 0.00 0.04 0.21 -0.04 3.68 3.90 2jzaA3 PRO 122 HD3 0.00 0.33 0.34 -0.04 3.65 4.28 2jzaA3 LEU 123 H 0.01 0.19 0.16 -0.55 8.37 8.18 2jzaA3 LEU 123 HA 0.01 0.16 0.93 -0.75 4.35 4.69 2jzaA3 LEU 123 HB2 -0.00 0.11 -0.14 -0.04 1.64 1.57 2jzaA3 LEU 123 HB3 0.00 -0.04 0.14 -0.04 1.64 1.71 2jzaA3 LEU 123 HG -0.02 0.03 0.00 -0.04 1.64 1.61 2jzaA3 LEU 123 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2jzaA3 LEU 123 HD23 -0.01 -0.01 -0.31 -0.04 0.89 0.52 2jzaA3 GLU 124 H 0.02 0.24 0.10 -0.55 8.60 8.42 2jzaA3 GLU 124 HA 0.05 0.20 0.94 -0.75 4.29 4.72 2jzaA3 GLU 124 HB2 0.12 -0.02 0.00 -0.04 2.09 2.15 2jzaA3 GLU 124 HB3 0.07 0.03 -0.07 -0.04 1.99 1.98 2jzaA3 GLU 124 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 2jzaA3 GLU 124 HG3 0.04 -0.03 -0.05 -0.04 2.34 2.25 2jzaA3 HIS 125 H 0.08 0.21 0.00 -0.55 8.41 8.15 2jzaA3 HIS 125 HA -0.15 0.21 0.84 -0.75 4.63 4.78 2jzaA3 HIS 125 HB2 -0.06 0.05 -0.07 -0.04 3.26 3.14 2jzaA3 HIS 125 HB3 -0.04 -0.01 0.15 -0.04 3.20 3.26 2jzaA3 HIS 125 HD2 -0.11 0.05 -0.06 -0.04 6.97 6.79 2jzaA3 HIS 125 HE1 -0.10 -0.00 -0.03 -0.04 7.75 7.57 2jzaA3 HIS 126 H -0.42 0.23 -0.09 -0.55 8.41 7.58 2jzaA3 HIS 126 HA -0.27 0.16 0.87 -0.75 4.63 4.63 2jzaA3 HIS 126 HB2 -0.21 0.02 -0.01 -0.04 3.26 3.02 2jzaA3 HIS 126 HB3 -0.05 0.01 -0.01 -0.04 3.20 3.11 2jzaA3 HIS 126 HD2 0.03 -0.07 0.00 -0.04 6.97 6.89 2jzaA3 HIS 126 HE1 0.04 0.02 0.00 -0.04 7.75 7.77 2jzaA3 HIS 127 H -0.28 0.23 0.04 -0.55 8.41 7.86 2jzaA3 HIS 127 HA -0.09 0.21 0.93 -0.75 4.63 4.92 2jzaA3 HIS 127 HB2 -0.31 0.03 -0.02 -0.04 3.26 2.91 2jzaA3 HIS 127 HB3 -0.17 0.01 0.22 -0.04 3.20 3.21 2jzaA3 HIS 127 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 2jzaA3 HIS 127 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2jzaA3 HIS 128 H 0.09 0.30 -0.30 -0.55 8.41 7.95 2jzaA3 HIS 128 HA -0.06 0.22 0.91 -0.75 4.63 4.94 2jzaA3 HIS 128 HB2 0.01 -0.00 0.10 -0.04 3.26 3.34 2jzaA3 HIS 128 HB3 -0.02 0.01 0.03 -0.04 3.20 3.19 2jzaA3 HIS 128 HD2 -0.01 0.10 -0.03 -0.04 6.97 6.99 2jzaA3 HIS 128 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 2jzaA3 HIS 129 H -0.07 0.32 -0.07 -0.55 8.41 8.05 2jzaA3 HIS 129 HA 0.03 0.13 0.85 -0.75 4.63 4.88 2jzaA3 HIS 129 HB2 -0.03 0.00 -0.15 -0.04 3.26 3.04 2jzaA3 HIS 129 HB3 -0.12 0.05 0.01 -0.04 3.20 3.09 2jzaA3 HIS 129 HD2 0.05 0.05 0.05 -0.04 6.97 7.06 2jzaA3 HIS 129 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 2jzaA3 HIS 130 H -0.31 0.14 0.01 -0.55 8.41 7.71 2jzaA3 HIS 130 HA -0.10 0.17 0.45 -0.75 4.63 4.40 2jzaA3 HIS 130 HB2 -0.13 0.02 0.03 -0.04 3.26 3.14 2jzaA3 HIS 130 HB3 -0.23 0.01 0.08 -0.04 3.20 3.02 2jzaA3 HIS 130 HD2 -0.05 0.01 0.01 -0.04 6.97 6.89 2jzaA3 HIS 130 HE1 -0.03 0.00 0.01 -0.04 7.75 7.68