============================================================================= 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 -17.840 -4.596 2.404 -99.200 -91.000 TRP6 4 1.020 -16.681 -2.775 3.342 -99.200 -91.000 PHE 31 1.000 -0.257 4.153 2.544 -99.200 -91.000 TYR 40 0.840 -5.694 5.928 7.098 -99.200 -91.000 PHE 48 1.000 10.898 1.693 -12.159 -99.200 -91.000 HIS 62 0.900 0.440 21.512 4.368 -99.200 -91.000 TRP 67 1.040 -0.152 16.098 2.625 -99.200 -91.000 TRP6 67 1.020 -0.600 16.723 0.395 -99.200 -91.000 HIS 76 0.900 6.100 15.220 -0.115 -99.200 -91.000 PHE 77 1.000 2.238 9.019 -4.108 -99.200 -91.000 TYR 80 0.840 -7.803 11.205 5.888 -99.200 -91.000 PHE 83 1.000 -7.515 15.233 -5.710 -99.200 -91.000 TYR 90 0.840 1.765 8.211 -9.737 -99.200 -91.000 TYR 95 0.840 -11.419 1.320 -4.048 -99.200 -91.000 HIS 125 0.900 2.805 -11.900 7.798 -99.200 -91.000 HIS 126 0.900 9.543 -14.088 4.932 -99.200 -91.000 HIS 127 0.900 6.399 -11.380 13.096 -99.200 -91.000 HIS 128 0.900 12.610 -17.615 11.851 -99.200 -91.000 HIS 129 0.900 6.272 -18.394 14.899 -99.200 -91.000 HIS 130 0.900 11.188 -17.283 20.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzaA19 MET 1 HA -0.19 -0.09 0.07 -0.75 4.52 3.56 2jzaA19 MET 1 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 2jzaA19 MET 1 HB3 -0.03 0.02 0.05 -0.04 2.03 2.03 2jzaA19 MET 1 HG2 -0.26 0.00 -0.01 -0.04 2.63 2.32 2jzaA19 MET 1 HG3 -0.13 0.01 -0.01 -0.04 2.56 2.39 2jzaA19 MET 1 HE3 -0.27 -0.00 -0.05 -0.04 2.10 1.73 2jzaA19 SER 2 H 0.65 0.07 -0.02 -0.55 8.46 8.61 2jzaA19 SER 2 HA 0.12 0.26 0.98 -0.75 4.49 5.09 2jzaA19 SER 2 HB2 0.08 0.03 0.05 -0.04 3.95 4.06 2jzaA19 SER 2 HB3 0.11 0.06 0.01 -0.04 3.93 4.08 2jzaA19 GLN 3 H 0.10 0.12 0.06 -0.55 8.47 8.20 2jzaA19 GLN 3 HA -0.03 0.24 0.87 -0.75 4.36 4.69 2jzaA19 GLN 3 HB2 -0.24 -0.05 0.20 -0.04 2.15 2.01 2jzaA19 GLN 3 HB3 -0.19 0.19 0.26 -0.04 2.02 2.24 2jzaA19 GLN 3 HG2 -0.05 0.05 -0.02 -0.04 2.40 2.34 2jzaA19 GLN 3 HG3 -0.03 -0.08 -0.03 -0.04 2.39 2.22 2jzaA19 GLN 3 HE21 -0.07 -0.03 0.04 -0.04 6.97 6.87 2jzaA19 GLN 3 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.58 2jzaA19 TRP 4 H 0.21 0.41 -0.40 -0.55 7.97 7.64 2jzaA19 TRP 4 HA -0.04 0.32 1.03 -0.75 4.62 5.17 2jzaA19 TRP 4 HB2 -0.02 0.01 -0.11 -0.04 3.23 3.07 2jzaA19 TRP 4 HB3 -0.02 -0.03 -0.16 -0.04 3.23 2.99 2jzaA19 TRP 4 HD1 -0.01 -0.37 -0.15 -0.04 7.22 6.65 2jzaA19 TRP 4 HE1 -0.00 0.03 -0.06 -0.04 10.20 10.12 2jzaA19 TRP 4 HE3 -0.01 -0.07 -0.69 -0.04 7.59 6.77 2jzaA19 TRP 4 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.35 2jzaA19 TRP 4 HZ3 0.01 0.07 -0.23 -0.04 7.13 6.94 2jzaA19 TRP 4 HH2 0.01 -0.02 -0.17 -0.04 7.19 6.97 2jzaA19 THR 5 H 0.13 0.82 0.31 -0.55 8.28 8.99 2jzaA19 THR 5 HA 0.07 0.18 0.98 -0.75 4.39 4.85 2jzaA19 THR 5 HB -0.00 -0.02 0.04 -0.04 4.32 4.30 2jzaA19 THR 5 HG23 0.01 0.03 -0.04 -0.04 1.22 1.17 2jzaA19 THR 6 H 0.05 0.17 0.10 -0.55 8.28 8.05 2jzaA19 THR 6 HA 0.05 0.20 0.68 -0.75 4.39 4.56 2jzaA19 THR 6 HB 0.02 0.03 0.11 -0.04 4.32 4.43 2jzaA19 THR 6 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 2jzaA19 VAL 7 H 0.04 0.54 0.32 -0.55 8.24 8.58 2jzaA19 VAL 7 HA 0.01 0.11 0.49 -0.75 4.13 3.99 2jzaA19 VAL 7 HB 0.01 -0.15 0.10 -0.04 2.12 2.04 2jzaA19 VAL 7 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2jzaA19 VAL 7 HG23 0.05 0.02 -0.07 -0.04 0.95 0.90 2jzaA19 CYS 8 H -0.01 0.02 -0.08 -0.55 8.50 7.88 2jzaA19 CYS 8 HA -0.03 0.13 0.31 -0.75 4.58 4.23 2jzaA19 CYS 8 HB2 -0.11 0.00 0.08 -0.04 2.97 2.90 2jzaA19 CYS 8 HB3 -0.06 0.23 0.17 -0.04 2.97 3.27 2jzaA19 LYS 9 H -0.07 0.31 0.15 -0.55 8.42 8.25 2jzaA19 LYS 9 HA -0.04 0.06 0.93 -0.75 4.32 4.52 2jzaA19 LYS 9 HB2 -0.08 -0.08 -0.04 -0.04 1.87 1.63 2jzaA19 LYS 9 HB3 -0.05 0.05 0.22 -0.04 1.79 1.97 2jzaA19 LYS 9 HG2 -0.04 0.12 -0.13 -0.04 1.46 1.37 2jzaA19 LYS 9 HG3 -0.08 -0.05 -0.41 -0.04 1.46 0.88 2jzaA19 LYS 9 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 2jzaA19 LYS 9 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.58 2jzaA19 LYS 9 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2jzaA19 LYS 9 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 2jzaA19 LEU 10 H -0.03 0.88 0.33 -0.55 8.37 9.00 2jzaA19 LEU 10 HA -0.02 0.16 0.69 -0.75 4.35 4.42 2jzaA19 LEU 10 HB2 -0.02 -0.02 -0.17 -0.04 1.64 1.38 2jzaA19 LEU 10 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.65 2jzaA19 LEU 10 HG -0.02 0.08 -0.28 -0.04 1.64 1.37 2jzaA19 LEU 10 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.57 2jzaA19 LEU 10 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.75 2jzaA19 ASP 11 H -0.03 0.11 0.18 -0.55 8.40 8.12 2jzaA19 ASP 11 HA -0.02 0.24 0.34 -0.75 4.63 4.44 2jzaA19 ASP 11 HB2 -0.01 0.02 0.09 -0.04 2.71 2.76 2jzaA19 ASP 11 HB3 -0.02 -0.07 0.13 -0.04 2.70 2.70 2jzaA19 ASP 12 H -0.05 -0.07 -0.25 -0.55 8.40 7.49 2jzaA19 ASP 12 HA -0.03 0.13 0.26 -0.75 4.63 4.24 2jzaA19 ASP 12 HB2 -0.08 -0.06 0.02 -0.04 2.71 2.56 2jzaA19 ASP 12 HB3 -0.17 -0.03 -0.12 -0.04 2.70 2.34 2jzaA19 ILE 13 H -0.05 0.09 -0.92 -0.55 8.25 6.82 2jzaA19 ILE 13 HA -0.02 0.02 0.67 -0.75 4.18 4.10 2jzaA19 ILE 13 HB -0.02 0.20 0.01 -0.04 1.89 2.04 2jzaA19 ILE 13 HG12 -0.06 -0.04 -0.13 -0.04 1.49 1.21 2jzaA19 ILE 13 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.08 2jzaA19 ILE 13 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 2jzaA19 ILE 13 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2jzaA19 LEU 14 H -0.01 0.05 0.06 -0.55 8.37 7.92 2jzaA19 LEU 14 HA -0.04 0.12 0.33 -0.75 4.35 3.99 2jzaA19 LEU 14 HB2 -0.02 -0.10 0.06 -0.04 1.64 1.53 2jzaA19 LEU 14 HB3 -0.02 0.09 -0.03 -0.04 1.64 1.64 2jzaA19 LEU 14 HG -0.10 -0.00 0.05 -0.04 1.64 1.55 2jzaA19 LEU 14 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 2jzaA19 LEU 14 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.55 2jzaA19 PRO 15 HA 0.02 0.09 0.45 -0.51 4.44 4.49 2jzaA19 PRO 15 HB2 0.02 -0.06 -0.18 -0.04 2.28 2.02 2jzaA19 PRO 15 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 2jzaA19 PRO 15 HG2 0.01 -0.03 0.06 -0.04 2.03 2.04 2jzaA19 PRO 15 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2jzaA19 PRO 15 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.83 2jzaA19 PRO 15 HD3 -0.01 0.29 0.23 -0.04 3.65 4.12 2jzaA19 GLY 16 H 0.04 0.57 0.22 -0.55 8.43 8.71 2jzaA19 GLY 16 HA2 0.05 0.05 0.39 -0.51 4.01 4.00 2jzaA19 GLY 16 HA3 0.03 0.03 0.65 -0.51 4.01 4.21 2jzaA19 THR 17 H 0.03 0.38 0.19 -0.55 8.28 8.32 2jzaA19 THR 17 HA -0.01 0.13 0.75 -0.75 4.39 4.50 2jzaA19 THR 17 HB -0.01 0.05 -0.10 -0.04 4.32 4.21 2jzaA19 THR 17 HG23 -0.02 -0.09 0.01 -0.04 1.22 1.07 2jzaA19 GLY 18 H -0.07 0.18 0.00 -0.55 8.43 7.99 2jzaA19 GLY 18 HA2 -0.14 0.57 0.60 -0.51 4.01 4.52 2jzaA19 GLY 18 HA3 -0.34 -0.05 0.16 -0.51 4.01 3.26 2jzaA19 VAL 19 H -0.09 0.32 0.19 -0.55 8.24 8.11 2jzaA19 VAL 19 HA -0.08 0.13 1.05 -0.75 4.13 4.47 2jzaA19 VAL 19 HB -0.02 0.07 0.05 -0.04 2.12 2.18 2jzaA19 VAL 19 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 2jzaA19 VAL 19 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 2jzaA19 CYS 20 H -0.04 0.05 0.20 -0.55 8.50 8.16 2jzaA19 CYS 20 HA -0.03 0.34 0.64 -0.75 4.58 4.78 2jzaA19 CYS 20 HB2 -0.01 0.10 -0.07 -0.04 2.97 2.95 2jzaA19 CYS 20 HB3 -0.03 -0.12 -0.07 -0.04 2.97 2.71 2jzaA19 ALA 21 H -0.01 0.73 0.40 -0.55 8.40 8.97 2jzaA19 ALA 21 HA 0.00 0.19 0.84 -0.75 4.34 4.61 2jzaA19 ALA 21 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2jzaA19 LEU 22 H 0.00 0.19 0.18 -0.55 8.37 8.20 2jzaA19 LEU 22 HA 0.00 0.09 0.66 -0.75 4.35 4.35 2jzaA19 LEU 22 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 2jzaA19 LEU 22 HB3 0.00 0.00 0.21 -0.04 1.64 1.81 2jzaA19 LEU 22 HG 0.01 0.10 0.06 -0.04 1.64 1.76 2jzaA19 LEU 22 HD13 0.00 -0.01 -0.32 -0.04 0.93 0.55 2jzaA19 LEU 22 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 2jzaA19 VAL 23 H -0.00 0.26 0.19 -0.55 8.24 8.14 2jzaA19 VAL 23 HA -0.00 0.22 0.78 -0.75 4.13 4.37 2jzaA19 VAL 23 HB -0.01 0.52 0.14 -0.04 2.12 2.73 2jzaA19 VAL 23 HG13 -0.03 -0.06 -0.02 -0.04 0.97 0.82 2jzaA19 VAL 23 HG23 0.00 0.00 -0.24 -0.04 0.95 0.67 2jzaA19 GLU 24 H -0.01 0.17 0.10 -0.55 8.60 8.30 2jzaA19 GLU 24 HA -0.01 0.09 0.23 -0.75 4.29 3.85 2jzaA19 GLU 24 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.05 2jzaA19 GLU 24 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2jzaA19 GLU 24 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 2jzaA19 GLU 24 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.38 2jzaA19 GLN 25 H -0.02 0.02 -0.25 -0.55 8.47 7.67 2jzaA19 GLN 25 HA -0.01 0.24 0.67 -0.75 4.36 4.51 2jzaA19 GLN 25 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.10 2jzaA19 GLN 25 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.90 2jzaA19 GLN 25 HG2 -0.05 -0.05 -0.01 -0.04 2.40 2.25 2jzaA19 GLN 25 HG3 -0.04 0.04 -0.19 -0.04 2.39 2.15 2jzaA19 GLN 25 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.85 2jzaA19 GLN 25 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.57 2jzaA19 GLN 26 H -0.01 0.23 -0.24 -0.55 8.47 7.91 2jzaA19 GLN 26 HA 0.00 0.09 0.56 -0.75 4.36 4.26 2jzaA19 GLN 26 HB2 0.00 0.11 -0.34 -0.04 2.15 1.89 2jzaA19 GLN 26 HB3 -0.00 -0.09 -0.21 -0.04 2.02 1.68 2jzaA19 GLN 26 HG2 0.03 0.27 -0.16 -0.04 2.40 2.50 2jzaA19 GLN 26 HG3 0.02 -0.01 0.08 -0.04 2.39 2.44 2jzaA19 GLN 26 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 2jzaA19 GLN 26 HE22 0.04 0.03 0.01 -0.04 7.69 7.72 2jzaA19 GLN 27 H 0.01 0.12 0.11 -0.55 8.47 8.16 2jzaA19 GLN 27 HA 0.00 0.25 0.82 -0.75 4.36 4.68 2jzaA19 GLN 27 HB2 0.00 -0.10 0.03 -0.04 2.15 2.04 2jzaA19 GLN 27 HB3 -0.00 0.00 -0.05 -0.04 2.02 1.93 2jzaA19 GLN 27 HG2 0.00 0.08 -0.01 -0.04 2.40 2.44 2jzaA19 GLN 27 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 2jzaA19 GLN 27 HE21 -0.00 0.03 -0.11 -0.04 6.97 6.85 2jzaA19 GLN 27 HE22 -0.00 0.12 0.04 -0.04 7.69 7.80 2jzaA19 ILE 28 H 0.01 0.45 0.21 -0.55 8.25 8.37 2jzaA19 ILE 28 HA 0.04 0.17 0.87 -0.75 4.18 4.50 2jzaA19 ILE 28 HB 0.03 0.02 -0.23 -0.04 1.89 1.68 2jzaA19 ILE 28 HG12 0.08 -0.00 -0.40 -0.04 1.49 1.12 2jzaA19 ILE 28 HG13 0.09 0.03 -0.36 -0.04 1.21 0.93 2jzaA19 ILE 28 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 2jzaA19 ILE 28 HD13 0.07 0.06 -0.30 -0.04 0.88 0.67 2jzaA19 ALA 29 H 0.05 0.60 0.26 -0.55 8.40 8.77 2jzaA19 ALA 29 HA -0.06 0.24 0.65 -0.75 4.34 4.42 2jzaA19 ALA 29 HB3 -0.10 0.00 -0.05 -0.04 1.41 1.22 2jzaA19 VAL 30 H -0.07 0.49 0.17 -0.55 8.24 8.29 2jzaA19 VAL 30 HA 0.13 0.17 0.76 -0.75 4.13 4.43 2jzaA19 VAL 30 HB -0.00 -0.03 0.16 -0.04 2.12 2.20 2jzaA19 VAL 30 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 2jzaA19 VAL 30 HG23 0.02 0.02 -0.15 -0.04 0.95 0.81 2jzaA19 PHE 31 H 0.45 0.86 0.20 -0.55 8.34 9.30 2jzaA19 PHE 31 HA 0.06 0.14 0.67 -0.75 4.62 4.75 2jzaA19 PHE 31 HB2 0.24 -0.05 0.29 -0.04 3.15 3.59 2jzaA19 PHE 31 HB3 0.15 -0.00 0.02 -0.04 3.06 3.18 2jzaA19 PHE 31 HD2 0.06 0.21 0.05 -0.04 7.28 7.57 2jzaA19 PHE 31 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2jzaA19 PHE 31 HZ -0.10 0.01 -0.15 -0.04 7.32 7.04 2jzaA19 ARG 32 H 0.09 0.90 0.35 -0.55 8.46 9.25 2jzaA19 ARG 32 HA 0.12 0.16 0.91 -0.75 4.34 4.78 2jzaA19 ARG 32 HB2 0.04 -0.04 -0.05 -0.04 1.90 1.81 2jzaA19 ARG 32 HB3 0.04 -0.00 0.22 -0.04 1.80 2.01 2jzaA19 ARG 32 HG2 0.04 0.07 0.11 -0.04 1.67 1.84 2jzaA19 ARG 32 HG3 0.03 0.11 0.13 -0.04 1.67 1.90 2jzaA19 ARG 32 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.07 2jzaA19 ARG 32 HD3 0.01 -0.00 -0.17 -0.04 3.22 3.01 2jzaA19 PRO 33 HA 0.13 0.11 0.36 -0.51 4.44 4.52 2jzaA19 PRO 33 HB2 0.14 0.01 -0.05 -0.04 2.28 2.33 2jzaA19 PRO 33 HB3 0.16 0.03 0.04 -0.04 2.02 2.20 2jzaA19 PRO 33 HG2 0.26 0.01 -0.03 -0.04 2.03 2.23 2jzaA19 PRO 33 HG3 0.28 0.03 -0.06 -0.04 2.03 2.24 2jzaA19 PRO 33 HD2 0.17 0.07 0.09 -0.04 3.68 3.97 2jzaA19 PRO 33 HD3 0.29 0.25 -0.44 -0.04 3.65 3.71 2jzaA19 ARG 34 H 0.09 0.14 -0.09 -0.55 8.46 8.04 2jzaA19 ARG 34 HA 0.05 0.29 0.94 -0.75 4.34 4.87 2jzaA19 ARG 34 HB2 0.05 -0.04 0.02 -0.04 1.90 1.88 2jzaA19 ARG 34 HB3 0.04 -0.06 0.13 -0.04 1.80 1.88 2jzaA19 ARG 34 HG2 0.07 0.13 -0.17 -0.04 1.67 1.64 2jzaA19 ARG 34 HG3 0.09 -0.06 -0.18 -0.04 1.67 1.48 2jzaA19 ARG 34 HD2 0.05 0.02 -0.02 -0.04 3.22 3.22 2jzaA19 ARG 34 HD3 0.07 0.02 -0.06 -0.04 3.22 3.21 2jzaA19 ASN 35 H 0.03 0.14 0.11 -0.55 8.53 8.26 2jzaA19 ASN 35 HA 0.02 0.23 0.60 -0.75 4.76 4.86 2jzaA19 ASN 35 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 2jzaA19 ASN 35 HB3 0.02 0.04 0.21 -0.04 2.79 3.01 2jzaA19 ASN 35 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 2jzaA19 ASN 35 HD22 0.02 0.04 -0.00 -0.04 7.74 7.75 2jzaA19 ASP 36 H 0.02 0.01 -0.67 -0.55 8.40 7.21 2jzaA19 ASP 36 HA 0.00 0.16 0.50 -0.75 4.63 4.54 2jzaA19 ASP 36 HB2 0.00 0.04 0.00 -0.04 2.71 2.71 2jzaA19 ASP 36 HB3 -0.01 -0.11 0.13 -0.04 2.70 2.66 2jzaA19 GLU 37 H -0.02 0.11 0.08 -0.55 8.60 8.23 2jzaA19 GLU 37 HA -0.02 0.23 0.59 -0.75 4.29 4.34 2jzaA19 GLU 37 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.12 2jzaA19 GLU 37 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 2jzaA19 GLU 37 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.28 2jzaA19 GLU 37 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.21 2jzaA19 GLN 38 H -0.04 0.17 -0.58 -0.55 8.47 7.48 2jzaA19 GLN 38 HA -0.09 0.18 0.80 -0.75 4.36 4.50 2jzaA19 GLN 38 HB2 -0.22 0.07 0.00 -0.04 2.15 1.96 2jzaA19 GLN 38 HB3 -0.10 0.06 -0.03 -0.04 2.02 1.90 2jzaA19 GLN 38 HG2 -0.07 0.03 -0.07 -0.04 2.40 2.25 2jzaA19 GLN 38 HG3 -0.05 -0.19 -0.12 -0.04 2.39 2.00 2jzaA19 GLN 38 HE21 -0.09 0.03 -0.10 -0.04 6.97 6.77 2jzaA19 GLN 38 HE22 0.05 -0.03 -0.11 -0.04 7.69 7.56 2jzaA19 VAL 39 H -0.17 0.21 0.15 -0.55 8.24 7.89 2jzaA19 VAL 39 HA -0.05 0.27 0.79 -0.75 4.13 4.39 2jzaA19 VAL 39 HB 0.05 -0.03 -0.15 -0.04 2.12 1.94 2jzaA19 VAL 39 HG13 0.00 0.01 -0.26 -0.04 0.97 0.68 2jzaA19 VAL 39 HG23 -0.01 -0.04 -0.21 -0.04 0.95 0.65 2jzaA19 TYR 40 H 0.21 0.84 0.20 -0.55 8.29 8.99 2jzaA19 TYR 40 HA 0.08 0.19 0.92 -0.75 4.56 4.99 2jzaA19 TYR 40 HB2 0.11 -0.02 0.21 -0.04 3.06 3.32 2jzaA19 TYR 40 HB3 -0.01 0.05 0.01 -0.04 2.98 2.98 2jzaA19 TYR 40 HD2 0.04 0.06 -0.06 -0.04 7.15 7.15 2jzaA19 TYR 40 HE2 -0.07 0.00 -0.06 -0.04 6.85 6.69 2jzaA19 ALA 41 H 0.14 0.21 -0.10 -0.55 8.40 8.11 2jzaA19 ALA 41 HA 0.18 0.36 0.95 -0.75 4.34 5.09 2jzaA19 ALA 41 HB3 0.10 -0.02 -0.07 -0.04 1.41 1.38 2jzaA19 ILE 42 H 0.23 0.68 0.31 -0.55 8.25 8.92 2jzaA19 ILE 42 HA 0.15 0.14 0.93 -0.75 4.18 4.66 2jzaA19 ILE 42 HB 0.01 0.15 0.07 -0.04 1.89 2.08 2jzaA19 ILE 42 HG12 0.29 0.06 -0.07 -0.04 1.49 1.73 2jzaA19 ILE 42 HG13 0.17 -0.13 -0.50 -0.04 1.21 0.70 2jzaA19 ILE 42 HG23 0.09 0.01 -0.28 -0.04 0.93 0.71 2jzaA19 ILE 42 HD13 -0.13 0.06 -0.12 -0.04 0.88 0.64 2jzaA19 SER 43 H 0.06 0.60 0.24 -0.55 8.46 8.81 2jzaA19 SER 43 HA 0.07 0.09 0.74 -0.75 4.49 4.63 2jzaA19 SER 43 HB2 0.01 -0.12 0.35 -0.04 3.95 4.16 2jzaA19 SER 43 HB3 0.06 0.02 0.15 -0.04 3.93 4.11 2jzaA19 ASN 44 H 0.04 0.28 0.04 -0.55 8.53 8.34 2jzaA19 ASN 44 HA -0.10 0.21 0.73 -0.75 4.76 4.85 2jzaA19 ASN 44 HB2 0.14 0.08 -0.28 -0.04 2.88 2.79 2jzaA19 ASN 44 HB3 0.15 -0.02 0.02 -0.04 2.79 2.89 2jzaA19 ASN 44 HD21 -0.22 0.07 -0.09 -0.04 7.03 6.75 2jzaA19 ASN 44 HD22 -0.61 0.02 -0.13 -0.04 7.74 6.98 2jzaA19 ILE 45 H -0.04 0.27 -0.12 -0.55 8.25 7.82 2jzaA19 ILE 45 HA -0.06 0.11 0.77 -0.75 4.18 4.24 2jzaA19 ILE 45 HB 0.00 0.04 -0.08 -0.04 1.89 1.80 2jzaA19 ILE 45 HG12 -0.00 -0.10 -0.28 -0.04 1.49 1.06 2jzaA19 ILE 45 HG13 -0.00 0.09 -0.26 -0.04 1.21 1.00 2jzaA19 ILE 45 HG23 -0.01 -0.01 -0.34 -0.04 0.93 0.53 2jzaA19 ILE 45 HD13 -0.03 0.05 -0.50 -0.04 0.88 0.35 2jzaA19 ASP 46 H -0.03 0.56 0.23 -0.55 8.40 8.61 2jzaA19 ASP 46 HA 0.03 0.31 0.94 -0.75 4.63 5.16 2jzaA19 ASP 46 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 2jzaA19 ASP 46 HB3 0.03 -0.02 0.25 -0.04 2.70 2.92 2jzaA19 PRO 47 HA 0.05 0.10 0.32 -0.51 4.44 4.40 2jzaA19 PRO 47 HB2 0.11 0.06 -0.02 -0.04 2.28 2.38 2jzaA19 PRO 47 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 2jzaA19 PRO 47 HG2 0.12 0.08 0.07 -0.04 2.03 2.25 2jzaA19 PRO 47 HG3 0.08 0.08 0.04 -0.04 2.03 2.19 2jzaA19 PRO 47 HD2 0.17 0.08 0.20 -0.04 3.68 4.09 2jzaA19 PRO 47 HD3 0.10 0.41 0.33 -0.04 3.65 4.45 2jzaA19 PHE 48 H 0.22 0.00 -0.52 -0.55 8.34 7.49 2jzaA19 PHE 48 HA 0.02 0.20 0.55 -0.75 4.62 4.64 2jzaA19 PHE 48 HB2 0.05 0.02 0.03 -0.04 3.15 3.20 2jzaA19 PHE 48 HB3 0.04 -0.07 -0.00 -0.04 3.06 2.98 2jzaA19 PHE 48 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.18 2jzaA19 PHE 48 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2jzaA19 PHE 48 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2jzaA19 ALA 49 H 0.07 0.17 -0.12 -0.55 8.40 7.98 2jzaA19 ALA 49 HA -0.18 0.29 0.90 -0.75 4.34 4.59 2jzaA19 ALA 49 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 2jzaA19 GLN 50 H 0.00 0.26 0.15 -0.55 8.47 8.34 2jzaA19 GLN 50 HA -0.00 -0.01 0.26 -0.75 4.36 3.85 2jzaA19 GLN 50 HB2 -0.03 0.23 -0.02 -0.04 2.15 2.29 2jzaA19 GLN 50 HB3 -0.01 -0.02 0.22 -0.04 2.02 2.16 2jzaA19 GLN 50 HG2 -0.02 0.01 -0.03 -0.04 2.40 2.32 2jzaA19 GLN 50 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 2jzaA19 GLN 50 HE21 -0.02 0.09 -0.37 -0.04 6.97 6.63 2jzaA19 GLN 50 HE22 -0.10 0.09 -0.34 -0.04 7.69 7.30 2jzaA19 ALA 51 H -0.01 0.12 -0.05 -0.55 8.40 7.91 2jzaA19 ALA 51 HA -0.02 0.21 0.73 -0.75 4.34 4.51 2jzaA19 ALA 51 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.31 2jzaA19 SER 52 H -0.05 0.21 0.15 -0.55 8.46 8.21 2jzaA19 SER 52 HA -0.10 0.21 0.71 -0.75 4.49 4.57 2jzaA19 SER 52 HB2 -0.22 0.00 0.11 -0.04 3.95 3.80 2jzaA19 SER 52 HB3 -0.12 0.05 -0.06 -0.04 3.93 3.76 2jzaA19 VAL 53 H -0.04 0.50 -0.25 -0.55 8.24 7.90 2jzaA19 VAL 53 HA -0.03 0.21 0.48 -0.75 4.13 4.04 2jzaA19 VAL 53 HB 0.02 0.01 0.15 -0.04 2.12 2.26 2jzaA19 VAL 53 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 2jzaA19 VAL 53 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 2jzaA19 LEU 54 H -0.11 0.06 -0.60 -0.55 8.37 7.17 2jzaA19 LEU 54 HA -0.00 0.10 0.74 -0.75 4.35 4.44 2jzaA19 LEU 54 HB2 -0.34 0.09 -0.20 -0.04 1.64 1.15 2jzaA19 LEU 54 HB3 -0.75 0.04 -0.00 -0.04 1.64 0.89 2jzaA19 LEU 54 HG -0.15 -0.12 -0.22 -0.04 1.64 1.11 2jzaA19 LEU 54 HD13 -0.56 0.02 -0.21 -0.04 0.93 0.13 2jzaA19 LEU 54 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 2jzaA19 SER 55 H -0.13 0.27 -0.35 -0.55 8.46 7.69 2jzaA19 SER 55 HA -0.25 0.16 0.58 -0.75 4.49 4.22 2jzaA19 SER 55 HB2 -0.60 -0.03 -0.07 -0.04 3.95 3.21 2jzaA19 SER 55 HB3 -0.37 0.30 0.13 -0.04 3.93 3.95 2jzaA19 ARG 56 H -0.11 0.25 0.06 -0.55 8.46 8.10 2jzaA19 ARG 56 HA -0.03 0.16 0.50 -0.75 4.34 4.22 2jzaA19 ARG 56 HB2 -0.07 -0.01 0.18 -0.04 1.90 1.96 2jzaA19 ARG 56 HB3 -0.03 -0.05 0.23 -0.04 1.80 1.91 2jzaA19 ARG 56 HG2 0.00 0.02 0.10 -0.04 1.67 1.76 2jzaA19 ARG 56 HG3 -0.01 0.09 0.10 -0.04 1.67 1.81 2jzaA19 ARG 56 HD2 -0.00 0.05 0.06 -0.04 3.22 3.28 2jzaA19 ARG 56 HD3 -0.02 -0.06 0.06 -0.04 3.22 3.17 2jzaA19 GLY 57 H 0.07 0.52 -0.50 -0.55 8.43 7.97 2jzaA19 GLY 57 HA2 0.05 0.17 0.80 -0.51 4.01 4.52 2jzaA19 GLY 57 HA3 0.09 0.10 0.02 -0.51 4.01 3.71 2jzaA19 ILE 58 H 0.08 0.52 0.20 -0.55 8.25 8.50 2jzaA19 ILE 58 HA 0.08 0.17 0.81 -0.75 4.18 4.49 2jzaA19 ILE 58 HB 0.09 -0.05 0.14 -0.04 1.89 2.02 2jzaA19 ILE 58 HG12 0.05 0.03 -0.01 -0.04 1.49 1.52 2jzaA19 ILE 58 HG13 0.05 -0.00 -0.01 -0.04 1.21 1.21 2jzaA19 ILE 58 HG23 0.08 0.00 -0.17 -0.04 0.93 0.80 2jzaA19 ILE 58 HD13 0.05 0.03 -0.10 -0.04 0.88 0.81 2jzaA19 VAL 59 H 0.10 0.23 0.11 -0.55 8.24 8.13 2jzaA19 VAL 59 HA 0.16 0.13 0.63 -0.75 4.13 4.30 2jzaA19 VAL 59 HB 0.11 0.02 0.18 -0.04 2.12 2.39 2jzaA19 VAL 59 HG13 0.11 -0.02 -0.19 -0.04 0.97 0.83 2jzaA19 VAL 59 HG23 0.15 0.02 -0.06 -0.04 0.95 1.02 2jzaA19 ALA 60 H 0.20 0.77 0.35 -0.55 8.40 9.17 2jzaA19 ALA 60 HA 0.11 0.12 0.89 -0.75 4.34 4.71 2jzaA19 ALA 60 HB3 0.11 0.01 0.01 -0.04 1.41 1.50 2jzaA19 GLU 61 H 0.10 0.15 0.15 -0.55 8.60 8.46 2jzaA19 GLU 61 HA 0.24 0.22 0.87 -0.75 4.29 4.87 2jzaA19 GLU 61 HB2 0.11 0.05 -0.15 -0.04 2.09 2.06 2jzaA19 GLU 61 HB3 0.11 0.01 -0.05 -0.04 1.99 2.01 2jzaA19 GLU 61 HG2 0.06 -0.05 -0.15 -0.04 2.34 2.16 2jzaA19 GLU 61 HG3 0.05 0.03 -0.12 -0.04 2.34 2.26 2jzaA19 HIS 62 H 0.32 0.63 0.04 -0.55 8.41 8.86 2jzaA19 HIS 62 HA -0.01 0.16 0.76 -0.75 4.63 4.79 2jzaA19 HIS 62 HB2 -0.32 0.08 -0.17 -0.04 3.26 2.81 2jzaA19 HIS 62 HB3 0.33 -0.08 0.07 -0.04 3.20 3.48 2jzaA19 HIS 62 HD2 0.11 -0.05 -0.08 -0.04 6.97 6.90 2jzaA19 HIS 62 HE1 -0.15 0.02 -0.03 -0.04 7.75 7.55 2jzaA19 GLN 63 H -0.18 0.24 -0.03 -0.55 8.47 7.95 2jzaA19 GLN 63 HA -0.10 0.06 0.38 -0.75 4.36 3.95 2jzaA19 GLN 63 HB2 0.00 0.10 0.33 -0.04 2.15 2.54 2jzaA19 GLN 63 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 2jzaA19 GLN 63 HG2 -0.21 0.03 0.00 -0.04 2.40 2.18 2jzaA19 GLN 63 HG3 -0.62 -0.06 -0.29 -0.04 2.39 1.37 2jzaA19 GLN 63 HE21 -0.07 -0.01 -0.06 -0.04 6.97 6.79 2jzaA19 GLN 63 HE22 0.05 0.01 -0.03 -0.04 7.69 7.68 2jzaA19 ASP 64 H 0.10 0.43 0.13 -0.55 8.40 8.51 2jzaA19 ASP 64 HA 0.06 0.12 0.45 -0.75 4.63 4.52 2jzaA19 ASP 64 HB2 0.04 0.11 -0.13 -0.04 2.71 2.69 2jzaA19 ASP 64 HB3 0.07 -0.04 -0.04 -0.04 2.70 2.66 2jzaA19 ASP 65 H 0.16 0.13 0.24 -0.55 8.40 8.39 2jzaA19 ASP 65 HA 0.11 0.15 0.53 -0.75 4.63 4.67 2jzaA19 ASP 65 HB2 0.07 0.04 0.14 -0.04 2.71 2.92 2jzaA19 ASP 65 HB3 0.19 0.02 0.02 -0.04 2.70 2.89 2jzaA19 LEU 66 H -0.14 0.10 0.16 -0.55 8.37 7.94 2jzaA19 LEU 66 HA 0.20 0.25 0.91 -0.75 4.35 4.96 2jzaA19 LEU 66 HB2 -0.02 -0.12 0.13 -0.04 1.64 1.59 2jzaA19 LEU 66 HB3 0.05 0.07 -0.12 -0.04 1.64 1.60 2jzaA19 LEU 66 HG 0.13 0.01 -0.27 -0.04 1.64 1.48 2jzaA19 LEU 66 HD13 0.09 0.00 -0.07 -0.04 0.93 0.91 2jzaA19 LEU 66 HD23 0.12 0.04 -0.23 -0.04 0.89 0.78 2jzaA19 TRP 67 H 0.43 0.93 0.30 -0.55 7.97 9.08 2jzaA19 TRP 67 HA 0.01 0.26 0.92 -0.75 4.62 5.06 2jzaA19 TRP 67 HB2 0.03 0.08 0.04 -0.04 3.23 3.34 2jzaA19 TRP 67 HB3 0.06 -0.07 -0.17 -0.04 3.23 3.01 2jzaA19 TRP 67 HD1 0.02 0.07 -0.26 -0.04 7.22 7.01 2jzaA19 TRP 67 HE1 0.02 0.01 -0.11 -0.04 10.20 10.08 2jzaA19 TRP 67 HE3 -0.02 -0.03 -0.38 -0.04 7.59 7.11 2jzaA19 TRP 67 HZ2 -0.13 0.02 -0.09 -0.04 7.44 7.20 2jzaA19 TRP 67 HZ3 -0.07 -0.02 -0.28 -0.04 7.13 6.72 2jzaA19 TRP 67 HH2 -0.12 0.05 -0.14 -0.04 7.19 6.94 2jzaA19 VAL 68 H 0.20 0.70 0.32 -0.55 8.24 8.91 2jzaA19 VAL 68 HA 0.22 0.26 0.85 -0.75 4.13 4.70 2jzaA19 VAL 68 HB 0.22 -0.04 -0.02 -0.04 2.12 2.24 2jzaA19 VAL 68 HG13 0.34 0.04 0.10 -0.04 0.97 1.41 2jzaA19 VAL 68 HG23 0.29 0.02 -0.30 -0.04 0.95 0.92 2jzaA19 ALA 69 H 0.17 0.75 0.25 -0.55 8.40 9.01 2jzaA19 ALA 69 HA -0.11 0.25 0.77 -0.75 4.34 4.50 2jzaA19 ALA 69 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 2jzaA19 SER 70 H 0.08 0.68 0.15 -0.55 8.46 8.83 2jzaA19 SER 70 HA 0.09 0.15 0.27 -0.75 4.49 4.24 2jzaA19 SER 70 HB2 0.24 0.12 0.18 -0.04 3.95 4.45 2jzaA19 SER 70 HB3 0.11 -0.35 0.19 -0.04 3.93 3.83 2jzaA19 PRO 71 HA 0.02 0.14 0.54 -0.51 4.44 4.63 2jzaA19 PRO 71 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 2jzaA19 PRO 71 HB3 0.02 0.09 0.17 -0.04 2.02 2.26 2jzaA19 PRO 71 HG2 0.02 -0.07 0.12 -0.04 2.03 2.06 2jzaA19 PRO 71 HG3 0.02 0.26 0.11 -0.04 2.03 2.37 2jzaA19 PRO 71 HD2 0.03 0.35 0.21 -0.04 3.68 4.24 2jzaA19 PRO 71 HD3 0.04 0.21 -0.04 -0.04 3.65 3.81 2jzaA19 LEU 72 H 0.04 0.07 -0.08 -0.55 8.37 7.85 2jzaA19 LEU 72 HA 0.04 0.27 0.76 -0.75 4.35 4.67 2jzaA19 LEU 72 HB2 0.06 -0.09 0.10 -0.04 1.64 1.67 2jzaA19 LEU 72 HB3 0.08 0.04 -0.02 -0.04 1.64 1.70 2jzaA19 LEU 72 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 2jzaA19 LEU 72 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2jzaA19 LEU 72 HD23 0.04 0.05 -0.08 -0.04 0.89 0.86 2jzaA19 LYS 73 H 0.05 0.01 0.04 -0.55 8.42 7.97 2jzaA19 LYS 73 HA 0.02 0.24 0.64 -0.75 4.32 4.47 2jzaA19 LYS 73 HB2 0.10 -0.05 0.09 -0.04 1.87 1.96 2jzaA19 LYS 73 HB3 0.07 0.00 0.03 -0.04 1.79 1.85 2jzaA19 LYS 73 HG2 0.09 -0.01 -0.01 -0.04 1.46 1.48 2jzaA19 LYS 73 HG3 0.03 0.09 -0.00 -0.04 1.46 1.54 2jzaA19 LYS 73 HD2 0.07 -0.09 -0.23 -0.04 1.69 1.39 2jzaA19 LYS 73 HD3 0.08 -0.05 -0.06 -0.04 1.68 1.61 2jzaA19 LYS 73 HE2 -0.05 0.09 -0.09 -0.04 2.99 2.90 2jzaA19 LYS 73 HE3 0.22 -0.01 -0.09 -0.04 2.99 3.07 2jzaA19 LYS 74 H 0.02 -0.05 -0.36 -0.55 8.42 7.47 2jzaA19 LYS 74 HA -0.06 0.45 0.22 -0.75 4.32 4.17 2jzaA19 LYS 74 HB2 -0.01 0.05 -0.38 -0.04 1.87 1.48 2jzaA19 LYS 74 HB3 -0.03 0.11 -0.02 -0.04 1.79 1.80 2jzaA19 LYS 74 HG2 -0.07 -0.08 0.13 -0.04 1.46 1.40 2jzaA19 LYS 74 HG3 -0.04 0.05 0.01 -0.04 1.46 1.44 2jzaA19 LYS 74 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 2jzaA19 LYS 74 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2jzaA19 LYS 74 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2jzaA19 LYS 74 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jzaA19 GLN 75 H -0.01 -0.10 -0.36 -0.55 8.47 7.45 2jzaA19 GLN 75 HA -0.20 0.17 0.75 -0.75 4.36 4.33 2jzaA19 GLN 75 HB2 -0.08 0.13 -0.04 -0.04 2.15 2.12 2jzaA19 GLN 75 HB3 -0.19 -0.03 -0.01 -0.04 2.02 1.74 2jzaA19 GLN 75 HG2 -0.98 0.12 -0.13 -0.04 2.40 1.36 2jzaA19 GLN 75 HG3 -0.22 -0.16 0.17 -0.04 2.39 2.14 2jzaA19 GLN 75 HE21 0.05 0.09 -0.01 -0.04 6.97 7.05 2jzaA19 GLN 75 HE22 0.41 0.04 0.03 -0.04 7.69 8.12 2jzaA19 HIS 76 H -0.14 -0.00 0.23 -0.55 8.41 7.95 2jzaA19 HIS 76 HA 0.08 0.54 0.86 -0.75 4.63 5.36 2jzaA19 HIS 76 HB2 0.03 -0.16 0.16 -0.04 3.26 3.26 2jzaA19 HIS 76 HB3 0.31 0.03 -0.11 -0.04 3.20 3.39 2jzaA19 HIS 76 HD2 0.06 0.07 -0.25 -0.04 6.97 6.81 2jzaA19 HIS 76 HE1 -0.07 0.04 -0.02 -0.04 7.75 7.66 2jzaA19 PHE 77 H 0.32 0.69 0.33 -0.55 8.34 9.13 2jzaA19 PHE 77 HA 0.06 0.12 1.07 -0.75 4.62 5.13 2jzaA19 PHE 77 HB2 0.02 0.04 0.09 -0.04 3.15 3.26 2jzaA19 PHE 77 HB3 -0.06 0.12 -0.00 -0.04 3.06 3.08 2jzaA19 PHE 77 HD2 -0.00 0.14 -0.03 -0.04 7.28 7.34 2jzaA19 PHE 77 HE2 -0.28 -0.05 -0.03 -0.04 7.38 6.98 2jzaA19 PHE 77 HZ -0.42 -0.03 -0.06 -0.04 7.32 6.77 2jzaA19 ARG 78 H -0.17 0.56 0.22 -0.55 8.46 8.51 2jzaA19 ARG 78 HA -0.71 0.16 0.69 -0.75 4.34 3.72 2jzaA19 ARG 78 HB2 -0.31 -0.26 0.19 -0.04 1.90 1.48 2jzaA19 ARG 78 HB3 -0.58 -0.04 0.06 -0.04 1.80 1.20 2jzaA19 ARG 78 HG2 -0.78 0.13 -0.05 -0.04 1.67 0.93 2jzaA19 ARG 78 HG3 -0.43 -0.07 0.01 -0.04 1.67 1.14 2jzaA19 ARG 78 HD2 -2.41 0.03 -0.10 -0.04 3.22 0.70 2jzaA19 ARG 78 HD3 -2.12 0.04 -0.11 -0.04 3.22 0.99 2jzaA19 LEU 79 H -0.44 0.44 0.33 -0.55 8.37 8.15 2jzaA19 LEU 79 HA -0.58 0.14 0.39 -0.75 4.35 3.55 2jzaA19 LEU 79 HB2 -0.40 -0.13 0.22 -0.04 1.64 1.29 2jzaA19 LEU 79 HB3 -0.79 0.04 0.01 -0.04 1.64 0.86 2jzaA19 LEU 79 HG -0.22 0.24 -0.02 -0.04 1.64 1.60 2jzaA19 LEU 79 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.66 2jzaA19 LEU 79 HD23 -0.55 0.00 -0.08 -0.04 0.89 0.22 2jzaA19 TYR 80 H -0.44 0.08 0.06 -0.55 8.29 7.44 2jzaA19 TYR 80 HA -0.18 0.26 0.63 -0.75 4.56 4.51 2jzaA19 TYR 80 HB2 0.02 0.08 0.18 -0.04 3.06 3.30 2jzaA19 TYR 80 HB3 -0.29 0.00 0.02 -0.04 2.98 2.68 2jzaA19 TYR 80 HD2 -0.25 0.01 0.06 -0.04 7.15 6.93 2jzaA19 TYR 80 HE2 -0.06 0.01 0.02 -0.04 6.85 6.77 2jzaA19 ASP 81 H -0.35 0.06 -0.81 -0.55 8.40 6.76 2jzaA19 ASP 81 HA -0.17 0.29 0.95 -0.75 4.63 4.95 2jzaA19 ASP 81 HB2 -0.43 0.04 -0.06 -0.04 2.71 2.22 2jzaA19 ASP 81 HB3 -0.38 -0.16 0.07 -0.04 2.70 2.19 2jzaA19 GLY 82 H -0.21 0.03 0.02 -0.55 8.43 7.73 2jzaA19 GLY 82 HA2 -0.14 0.04 0.22 -0.51 4.01 3.62 2jzaA19 GLY 82 HA3 -0.20 0.43 0.92 -0.51 4.01 4.65 2jzaA19 PHE 83 H 0.02 -0.00 -0.00 -0.55 8.34 7.80 2jzaA19 PHE 83 HA -0.01 0.13 0.57 -0.75 4.62 4.55 2jzaA19 PHE 83 HB2 -0.17 -0.07 0.08 -0.04 3.15 2.94 2jzaA19 PHE 83 HB3 -0.04 0.09 0.07 -0.04 3.06 3.14 2jzaA19 PHE 83 HD2 -0.06 -0.04 0.02 -0.04 7.28 7.17 2jzaA19 PHE 83 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.33 2jzaA19 PHE 83 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2jzaA19 CYS 84 H 0.26 0.22 0.23 -0.55 8.50 8.66 2jzaA19 CYS 84 HA 0.07 0.21 1.05 -0.75 4.58 5.16 2jzaA19 CYS 84 HB2 0.15 -0.01 -0.25 -0.04 2.97 2.83 2jzaA19 CYS 84 HB3 -0.09 -0.05 0.02 -0.04 2.97 2.81 2jzaA19 LEU 85 H 0.08 0.53 0.26 -0.55 8.37 8.69 2jzaA19 LEU 85 HA 0.18 0.18 0.62 -0.75 4.35 4.57 2jzaA19 LEU 85 HB2 0.30 0.04 0.08 -0.04 1.64 2.02 2jzaA19 LEU 85 HB3 0.08 -0.17 0.25 -0.04 1.64 1.76 2jzaA19 LEU 85 HG -0.23 0.02 -0.01 -0.04 1.64 1.38 2jzaA19 LEU 85 HD13 -0.74 0.00 -0.03 -0.04 0.93 0.12 2jzaA19 LEU 85 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.61 2jzaA19 GLU 86 H -0.01 0.00 0.18 -0.55 8.60 8.23 2jzaA19 GLU 86 HA 0.00 0.13 0.36 -0.75 4.29 4.04 2jzaA19 GLU 86 HB2 -0.04 -0.12 0.19 -0.04 2.09 2.07 2jzaA19 GLU 86 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 2jzaA19 GLU 86 HG2 -0.01 0.15 0.06 -0.04 2.34 2.50 2jzaA19 GLU 86 HG3 0.01 0.06 0.07 -0.04 2.34 2.43 2jzaA19 ASP 87 H 0.02 0.03 -0.13 -0.55 8.40 7.78 2jzaA19 ASP 87 HA 0.05 0.27 0.93 -0.75 4.63 5.12 2jzaA19 ASP 87 HB2 0.24 -0.03 0.12 -0.04 2.71 3.00 2jzaA19 ASP 87 HB3 0.06 -0.05 0.03 -0.04 2.70 2.71 2jzaA19 GLY 88 H 0.06 0.33 -0.03 -0.55 8.43 8.24 2jzaA19 GLY 88 HA2 0.15 -0.01 0.45 -0.51 4.01 4.09 2jzaA19 GLY 88 HA3 0.12 0.14 0.35 -0.51 4.01 4.11 2jzaA19 ALA 89 H 0.01 0.12 -0.90 -0.55 8.40 7.08 2jzaA19 ALA 89 HA -0.05 0.19 0.52 -0.75 4.34 4.24 2jzaA19 ALA 89 HB3 -0.20 0.01 -0.00 -0.04 1.41 1.17 2jzaA19 TYR 90 H 0.13 0.07 -0.16 -0.55 8.29 7.77 2jzaA19 TYR 90 HA 0.04 0.15 0.55 -0.75 4.56 4.54 2jzaA19 TYR 90 HB2 0.20 -0.08 0.14 -0.04 3.06 3.28 2jzaA19 TYR 90 HB3 0.09 0.04 -0.03 -0.04 2.98 3.04 2jzaA19 TYR 90 HD2 0.12 0.15 0.07 -0.04 7.15 7.45 2jzaA19 TYR 90 HE2 0.09 -0.03 0.01 -0.04 6.85 6.88 2jzaA19 SER 91 H 0.17 -0.07 -0.03 -0.55 8.46 7.97 2jzaA19 SER 91 HA -0.14 0.10 0.36 -0.75 4.49 4.06 2jzaA19 SER 91 HB2 -0.29 0.00 0.07 -0.04 3.95 3.69 2jzaA19 SER 91 HB3 -0.18 -0.03 -0.02 -0.04 3.93 3.66 2jzaA19 VAL 92 H -0.01 0.30 0.13 -0.55 8.24 8.11 2jzaA19 VAL 92 HA -0.03 0.09 0.29 -0.75 4.13 3.73 2jzaA19 VAL 92 HB -0.06 0.25 0.12 -0.04 2.12 2.40 2jzaA19 VAL 92 HG13 -0.03 -0.06 0.00 -0.04 0.97 0.85 2jzaA19 VAL 92 HG23 -0.07 0.01 -0.10 -0.04 0.95 0.75 2jzaA19 ALA 93 H -0.10 0.13 0.21 -0.55 8.40 8.10 2jzaA19 ALA 93 HA -0.29 0.21 0.80 -0.75 4.34 4.31 2jzaA19 ALA 93 HB3 -0.48 0.00 0.10 -0.04 1.41 1.00 2jzaA19 ALA 94 H -0.25 0.33 0.03 -0.55 8.40 7.96 2jzaA19 ALA 94 HA -0.08 0.04 0.84 -0.75 4.34 4.38 2jzaA19 ALA 94 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.25 2jzaA19 TYR 95 H -0.05 0.13 0.02 -0.55 8.29 7.84 2jzaA19 TYR 95 HA -0.03 0.07 0.44 -0.75 4.56 4.29 2jzaA19 TYR 95 HB2 -0.03 0.03 0.09 -0.04 3.06 3.11 2jzaA19 TYR 95 HB3 -0.11 0.04 0.24 -0.04 2.98 3.11 2jzaA19 TYR 95 HD2 -0.06 0.00 0.03 -0.04 7.15 7.08 2jzaA19 TYR 95 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.74 2jzaA19 ASP 96 H 0.09 0.09 0.22 -0.55 8.40 8.25 2jzaA19 ASP 96 HA 0.14 0.16 0.69 -0.75 4.63 4.86 2jzaA19 ASP 96 HB2 0.11 0.04 0.12 -0.04 2.71 2.94 2jzaA19 ASP 96 HB3 0.08 -0.06 0.13 -0.04 2.70 2.81 2jzaA19 THR 97 H 0.16 0.23 0.23 -0.55 8.28 8.35 2jzaA19 THR 97 HA 0.30 0.28 1.12 -0.75 4.39 5.34 2jzaA19 THR 97 HB 0.09 -0.03 -0.05 -0.04 4.32 4.29 2jzaA19 THR 97 HG23 0.13 -0.05 -0.14 -0.04 1.22 1.12 2jzaA19 GLN 98 H 0.22 0.84 0.36 -0.55 8.47 9.35 2jzaA19 GLN 98 HA -0.00 0.20 1.05 -0.75 4.36 4.85 2jzaA19 GLN 98 HB2 -0.17 0.02 -0.02 -0.04 2.15 1.93 2jzaA19 GLN 98 HB3 -0.13 0.03 -0.08 -0.04 2.02 1.80 2jzaA19 GLN 98 HG2 -0.36 0.08 0.04 -0.04 2.40 2.12 2jzaA19 GLN 98 HG3 -0.26 -0.13 -0.00 -0.04 2.39 1.96 2jzaA19 GLN 98 HE21 -1.60 0.09 -0.08 -0.04 6.97 5.34 2jzaA19 GLN 98 HE22 -2.29 -0.06 -0.13 -0.04 7.69 5.18 2jzaA19 VAL 99 H -0.05 0.24 0.10 -0.55 8.24 7.99 2jzaA19 VAL 99 HA -0.04 0.18 1.05 -0.75 4.13 4.56 2jzaA19 VAL 99 HB -0.04 0.02 0.25 -0.04 2.12 2.31 2jzaA19 VAL 99 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.88 2jzaA19 VAL 99 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.80 2jzaA19 THR 100 H -0.08 0.20 0.04 -0.55 8.28 7.90 2jzaA19 THR 100 HA -0.08 0.17 0.67 -0.75 4.39 4.40 2jzaA19 THR 100 HB -0.15 -0.01 -0.00 -0.04 4.32 4.11 2jzaA19 THR 100 HG23 -0.09 0.00 -0.07 -0.04 1.22 1.01 2jzaA19 ASN 101 H -0.05 0.14 0.03 -0.55 8.53 8.11 2jzaA19 ASN 101 HA -0.04 0.24 0.65 -0.75 4.76 4.86 2jzaA19 ASN 101 HB2 -0.04 -0.02 0.02 -0.04 2.88 2.80 2jzaA19 ASN 101 HB3 -0.03 -0.26 0.24 -0.04 2.79 2.70 2jzaA19 ASN 101 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.85 2jzaA19 ASN 101 HD22 -0.04 0.05 -0.04 -0.04 7.74 7.67 2jzaA19 GLY 102 H -0.03 0.19 0.15 -0.55 8.43 8.20 2jzaA19 GLY 102 HA2 -0.03 0.16 0.54 -0.51 4.01 4.17 2jzaA19 GLY 102 HA3 -0.02 0.05 0.39 -0.51 4.01 3.92 2jzaA19 ASN 103 H -0.03 -0.01 -0.53 -0.55 8.53 7.42 2jzaA19 ASN 103 HA -0.03 0.01 0.96 -0.75 4.76 4.95 2jzaA19 ASN 103 HB2 -0.02 -0.06 -0.02 -0.04 2.88 2.73 2jzaA19 ASN 103 HB3 -0.01 0.09 0.02 -0.04 2.79 2.85 2jzaA19 ASN 103 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2jzaA19 ASN 103 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.63 2jzaA19 VAL 104 H -0.01 0.12 -0.14 -0.55 8.24 7.66 2jzaA19 VAL 104 HA 0.00 0.28 0.87 -0.75 4.13 4.52 2jzaA19 VAL 104 HB 0.02 -0.13 -0.04 -0.04 2.12 1.93 2jzaA19 VAL 104 HG13 0.04 0.02 -0.29 -0.04 0.97 0.70 2jzaA19 VAL 104 HG23 -0.01 0.00 -0.39 -0.04 0.95 0.51 2jzaA19 GLN 105 H 0.03 0.75 0.33 -0.55 8.47 9.04 2jzaA19 GLN 105 HA 0.14 0.16 0.78 -0.75 4.36 4.68 2jzaA19 GLN 105 HB2 -0.06 0.05 0.15 -0.04 2.15 2.24 2jzaA19 GLN 105 HB3 0.22 0.01 -0.11 -0.04 2.02 2.10 2jzaA19 GLN 105 HG2 -0.00 -0.07 -0.31 -0.04 2.40 1.98 2jzaA19 GLN 105 HG3 -0.10 0.02 -0.10 -0.04 2.39 2.16 2jzaA19 GLN 105 HE21 -0.03 0.00 -0.12 -0.04 6.97 6.79 2jzaA19 GLN 105 HE22 0.05 0.06 -0.14 -0.04 7.69 7.61 2jzaA19 ILE 106 H 0.20 0.56 0.24 -0.55 8.25 8.70 2jzaA19 ILE 106 HA 0.27 0.32 1.12 -0.75 4.18 5.14 2jzaA19 ILE 106 HB 0.04 0.08 -0.02 -0.04 1.89 1.95 2jzaA19 ILE 106 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 2jzaA19 ILE 106 HG13 0.06 0.28 0.21 -0.04 1.21 1.72 2jzaA19 ILE 106 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.79 2jzaA19 ILE 106 HD13 -0.09 -0.03 -0.33 -0.04 0.88 0.39 2jzaA19 SER 107 H -0.27 0.59 0.28 -0.55 8.46 8.51 2jzaA19 SER 107 HA -1.05 0.25 0.95 -0.75 4.49 3.89 2jzaA19 SER 107 HB2 -2.44 -0.01 0.07 -0.04 3.95 1.53 2jzaA19 SER 107 HB3 -0.62 -0.13 0.22 -0.04 3.93 3.36 2jzaA19 ILE 108 H -0.45 0.65 0.24 -0.55 8.25 8.15 2jzaA19 ILE 108 HA -0.60 0.10 0.89 -0.75 4.18 3.81 2jzaA19 ILE 108 HB -0.22 -0.09 0.03 -0.04 1.89 1.56 2jzaA19 ILE 108 HG12 -0.19 0.07 -0.18 -0.04 1.49 1.15 2jzaA19 ILE 108 HG13 -0.19 0.01 0.16 -0.04 1.21 1.15 2jzaA19 ILE 108 HG23 -0.20 0.00 -0.12 -0.04 0.93 0.57 2jzaA19 ILE 108 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 2jzaA19 ALA 109 H -0.57 0.25 0.04 -0.55 8.40 7.57 2jzaA19 ALA 109 HA -0.15 0.19 0.76 -0.75 4.34 4.39 2jzaA19 ALA 109 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2jzaA19 ASP 110 H -0.20 -0.05 -0.50 -0.55 8.40 7.10 2jzaA19 ASP 110 HA -0.07 -0.13 0.31 -0.75 4.63 3.98 2jzaA19 ASP 110 HB2 -0.05 -0.01 -0.16 -0.04 2.71 2.45 2jzaA19 ASP 110 HB3 -0.02 0.27 0.23 -0.04 2.70 3.14 2jzaA19 SER 111 H -0.01 -0.01 0.07 -0.55 8.46 7.97 2jzaA19 SER 111 HA 0.11 0.24 0.69 -0.75 4.49 4.78 2jzaA19 SER 111 HB2 0.04 -0.20 0.18 -0.04 3.95 3.93 2jzaA19 SER 111 HB3 0.09 0.11 0.05 -0.04 3.93 4.14 2jzaA19 ASP 112 H 0.02 -0.02 0.13 -0.55 8.40 7.99 2jzaA19 ASP 112 HA 0.01 0.13 0.28 -0.75 4.63 4.29 2jzaA19 ASP 112 HB2 0.01 0.23 -0.10 -0.04 2.71 2.81 2jzaA19 ASP 112 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 2jzaA19 VAL 113 H -0.00 -0.01 0.12 -0.55 8.24 7.81 2jzaA19 VAL 113 HA 0.00 0.12 0.34 -0.75 4.13 3.84 2jzaA19 VAL 113 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2jzaA19 VAL 113 HG13 -0.02 -0.03 0.03 -0.04 0.97 0.91 2jzaA19 VAL 113 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.79 2jzaA19 ALA 114 H 0.00 0.20 0.18 -0.55 8.40 8.23 2jzaA19 ALA 114 HA -0.00 0.15 0.84 -0.75 4.34 4.58 2jzaA19 ALA 114 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2jzaA19 VAL 115 H -0.00 0.17 -0.01 -0.55 8.24 7.85 2jzaA19 VAL 115 HA -0.00 0.05 0.30 -0.75 4.13 3.72 2jzaA19 VAL 115 HB -0.01 -0.01 0.20 -0.04 2.12 2.26 2jzaA19 VAL 115 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2jzaA19 VAL 115 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 2jzaA19 ASP 116 H -0.00 0.24 0.34 -0.55 8.40 8.43 2jzaA19 ASP 116 HA -0.00 0.18 0.80 -0.75 4.63 4.85 2jzaA19 ASP 116 HB2 0.00 0.06 0.01 -0.04 2.71 2.73 2jzaA19 ASP 116 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 2jzaA19 ASN 117 H 0.00 0.15 0.12 -0.55 8.53 8.26 2jzaA19 ASN 117 HA -0.00 0.18 0.89 -0.75 4.76 5.08 2jzaA19 ASN 117 HB2 -0.00 0.00 0.10 -0.04 2.88 2.94 2jzaA19 ASN 117 HB3 -0.00 0.02 0.11 -0.04 2.79 2.88 2jzaA19 ASN 117 HD21 0.00 -0.02 0.12 -0.04 7.03 7.09 2jzaA19 ASN 117 HD22 0.00 0.03 0.07 -0.04 7.74 7.79 2jzaA19 SER 118 H -0.00 0.27 0.11 -0.55 8.46 8.29 2jzaA19 SER 118 HA 0.00 0.15 0.71 -0.75 4.49 4.60 2jzaA19 SER 118 HB2 -0.00 0.08 0.01 -0.04 3.95 3.99 2jzaA19 SER 118 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2jzaA19 GLN 119 H -0.00 -0.09 -0.51 -0.55 8.47 7.33 2jzaA19 GLN 119 HA -0.00 0.02 0.28 -0.75 4.36 3.91 2jzaA19 GLN 119 HB2 -0.00 0.28 0.11 -0.04 2.15 2.50 2jzaA19 GLN 119 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.89 2jzaA19 GLN 119 HG2 -0.00 -0.01 -0.26 -0.04 2.40 2.09 2jzaA19 GLN 119 HG3 -0.00 0.01 -0.11 -0.04 2.39 2.25 2jzaA19 GLN 119 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 2jzaA19 GLN 119 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2jzaA19 PRO 120 HA 0.00 0.08 0.49 -0.51 4.44 4.51 2jzaA19 PRO 120 HB2 0.00 0.03 0.18 -0.04 2.28 2.45 2jzaA19 PRO 120 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 2jzaA19 PRO 120 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2jzaA19 PRO 120 HG3 0.00 0.03 0.04 -0.04 2.03 2.05 2jzaA19 PRO 120 HD2 0.00 0.13 0.12 -0.04 3.68 3.89 2jzaA19 PRO 120 HD3 0.00 0.01 0.13 -0.04 3.65 3.75 2jzaA19 LEU 121 H 0.00 0.31 0.15 -0.55 8.37 8.29 2jzaA19 LEU 121 HA 0.01 0.17 0.64 -0.75 4.35 4.42 2jzaA19 LEU 121 HB2 0.01 -0.01 0.18 -0.04 1.64 1.78 2jzaA19 LEU 121 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 2jzaA19 LEU 121 HG 0.00 0.24 -0.11 -0.04 1.64 1.73 2jzaA19 LEU 121 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2jzaA19 LEU 121 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 2jzaA19 PRO 122 HA 0.02 0.16 0.64 -0.51 4.44 4.75 2jzaA19 PRO 122 HB2 0.02 -0.02 0.15 -0.04 2.28 2.39 2jzaA19 PRO 122 HB3 0.01 0.02 0.00 -0.04 2.02 2.02 2jzaA19 PRO 122 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 2jzaA19 PRO 122 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 2jzaA19 PRO 122 HD2 0.01 0.05 0.06 -0.04 3.68 3.76 2jzaA19 PRO 122 HD3 0.01 0.54 0.36 -0.04 3.65 4.52 2jzaA19 LEU 123 H 0.03 0.30 -0.25 -0.55 8.37 7.90 2jzaA19 LEU 123 HA 0.04 0.06 0.61 -0.75 4.35 4.30 2jzaA19 LEU 123 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 2jzaA19 LEU 123 HB3 0.07 0.04 -0.05 -0.04 1.64 1.65 2jzaA19 LEU 123 HG 0.03 0.02 0.00 -0.04 1.64 1.65 2jzaA19 LEU 123 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2jzaA19 LEU 123 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 2jzaA19 GLU 124 H 0.06 0.16 0.19 -0.55 8.60 8.47 2jzaA19 GLU 124 HA 0.10 0.06 0.43 -0.75 4.29 4.12 2jzaA19 GLU 124 HB2 0.05 0.07 0.08 -0.04 2.09 2.25 2jzaA19 GLU 124 HB3 0.06 -0.02 0.13 -0.04 1.99 2.13 2jzaA19 GLU 124 HG2 0.12 -0.04 -0.35 -0.04 2.34 2.03 2jzaA19 GLU 124 HG3 0.09 -0.01 -0.07 -0.04 2.34 2.32 2jzaA19 HIS 125 H 0.19 0.17 0.12 -0.55 8.41 8.34 2jzaA19 HIS 125 HA 0.04 0.13 0.51 -0.75 4.63 4.55 2jzaA19 HIS 125 HB2 0.03 0.05 0.12 -0.04 3.26 3.42 2jzaA19 HIS 125 HB3 0.04 -0.03 0.21 -0.04 3.20 3.38 2jzaA19 HIS 125 HD2 0.04 -0.05 0.07 -0.04 6.97 6.98 2jzaA19 HIS 125 HE1 -0.09 0.02 0.03 -0.04 7.75 7.67 2jzaA19 HIS 126 H 0.16 0.59 0.04 -0.55 8.41 8.66 2jzaA19 HIS 126 HA 0.01 0.07 0.44 -0.75 4.63 4.40 2jzaA19 HIS 126 HB2 0.03 -0.02 0.05 -0.04 3.26 3.27 2jzaA19 HIS 126 HB3 0.02 -0.01 0.01 -0.04 3.20 3.17 2jzaA19 HIS 126 HD2 -0.00 -0.03 0.08 -0.04 6.97 6.97 2jzaA19 HIS 126 HE1 -0.00 -0.01 0.05 -0.04 7.75 7.74 2jzaA19 HIS 127 H 0.01 0.47 0.12 -0.55 8.41 8.45 2jzaA19 HIS 127 HA -0.16 0.14 0.90 -0.75 4.63 4.76 2jzaA19 HIS 127 HB2 -0.37 0.02 -0.00 -0.04 3.26 2.87 2jzaA19 HIS 127 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.29 2jzaA19 HIS 127 HD2 -0.07 -0.01 0.02 -0.04 6.97 6.87 2jzaA19 HIS 127 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65 2jzaA19 HIS 128 H 0.01 0.21 -0.05 -0.55 8.41 8.03 2jzaA19 HIS 128 HA -0.17 -0.02 0.23 -0.75 4.63 3.92 2jzaA19 HIS 128 HB2 -0.06 0.02 0.09 -0.04 3.26 3.26 2jzaA19 HIS 128 HB3 -0.13 -0.00 0.06 -0.04 3.20 3.08 2jzaA19 HIS 128 HD2 -0.14 -0.02 -0.12 -0.04 6.97 6.64 2jzaA19 HIS 128 HE1 -0.07 -0.02 -0.00 -0.04 7.75 7.61 2jzaA19 HIS 129 H -0.76 0.14 0.22 -0.55 8.41 7.46 2jzaA19 HIS 129 HA -0.27 0.19 0.80 -0.75 4.63 4.60 2jzaA19 HIS 129 HB2 -0.07 -0.17 0.14 -0.04 3.26 3.12 2jzaA19 HIS 129 HB3 -0.17 0.15 -0.08 -0.04 3.20 3.06 2jzaA19 HIS 129 HD2 -0.05 0.34 0.07 -0.04 6.97 7.28 2jzaA19 HIS 129 HE1 -0.03 0.00 -0.05 -0.04 7.75 7.63 2jzaA19 HIS 130 H 0.07 0.15 0.06 -0.55 8.41 8.14 2jzaA19 HIS 130 HA -0.03 0.17 0.47 -0.75 4.63 4.50 2jzaA19 HIS 130 HB2 0.05 0.01 0.10 -0.04 3.26 3.38 2jzaA19 HIS 130 HB3 0.02 0.03 0.08 -0.04 3.20 3.28 2jzaA19 HIS 130 HD2 0.02 0.01 0.04 -0.04 6.97 6.99 2jzaA19 HIS 130 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70