============================================================================= 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 -17.917 -4.566 3.997 -99.200 -91.000 TRP6 4 1.020 -16.514 -2.755 4.554 -99.200 -91.000 PHE 31 1.000 -1.278 3.874 2.583 -99.200 -91.000 TYR 40 0.840 -7.031 6.051 6.718 -99.200 -91.000 PHE 48 1.000 10.610 2.362 -13.213 -99.200 -91.000 HIS 62 0.900 3.306 19.824 2.773 -99.200 -91.000 TRP 67 1.040 -0.475 16.123 3.170 -99.200 -91.000 TRP6 67 1.020 -1.534 16.325 1.075 -99.200 -91.000 HIS 76 0.900 5.640 16.454 -0.379 -99.200 -91.000 PHE 77 1.000 1.891 9.631 -4.637 -99.200 -91.000 TYR 80 0.840 -10.696 9.335 3.284 -99.200 -91.000 PHE 83 1.000 -6.822 14.021 -6.726 -99.200 -91.000 TYR 90 0.840 2.665 6.798 -10.045 -99.200 -91.000 TYR 95 0.840 -10.230 -0.582 -4.164 -99.200 -91.000 HIS 125 0.900 0.665 -22.432 -7.894 -99.200 -91.000 HIS 126 0.900 9.106 -28.423 -8.186 -99.200 -91.000 HIS 127 0.900 4.161 -23.560 -3.132 -99.200 -91.000 HIS 128 0.900 9.165 -31.999 -1.044 -99.200 -91.000 HIS 129 0.900 4.159 -29.692 5.004 -99.200 -91.000 HIS 130 0.900 11.194 -30.403 3.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzaA4 MET 1 HA 0.17 -0.17 0.20 -0.75 4.52 3.96 2jzaA4 MET 1 HB2 0.17 0.06 -0.07 -0.04 2.15 2.27 2jzaA4 MET 1 HB3 0.06 -0.04 0.02 -0.04 2.03 2.03 2jzaA4 MET 1 HG2 0.04 -0.03 0.05 -0.04 2.63 2.65 2jzaA4 MET 1 HG3 0.07 0.04 0.08 -0.04 2.56 2.71 2jzaA4 MET 1 HE3 0.07 0.07 -0.02 -0.04 2.10 2.18 2jzaA4 SER 2 H 0.38 0.04 0.06 -0.55 8.46 8.39 2jzaA4 SER 2 HA 0.09 0.19 0.67 -0.75 4.49 4.69 2jzaA4 SER 2 HB2 0.14 -0.18 0.18 -0.04 3.95 4.05 2jzaA4 SER 2 HB3 0.06 0.05 0.05 -0.04 3.93 4.05 2jzaA4 GLN 3 H 0.00 0.04 0.05 -0.55 8.47 8.01 2jzaA4 GLN 3 HA 0.00 0.32 0.72 -0.75 4.36 4.65 2jzaA4 GLN 3 HB2 -0.13 -0.02 0.02 -0.04 2.15 1.98 2jzaA4 GLN 3 HB3 -0.05 0.11 0.08 -0.04 2.02 2.12 2jzaA4 GLN 3 HG2 -0.08 0.00 -0.07 -0.04 2.40 2.21 2jzaA4 GLN 3 HG3 -0.05 -0.06 -0.21 -0.04 2.39 2.03 2jzaA4 GLN 3 HE21 -0.10 0.03 -0.05 -0.04 6.97 6.80 2jzaA4 GLN 3 HE22 -0.22 -0.00 -0.05 -0.04 7.69 7.38 2jzaA4 TRP 4 H 0.27 -0.01 -0.18 -0.55 7.97 7.50 2jzaA4 TRP 4 HA -0.00 0.20 0.48 -0.75 4.62 4.54 2jzaA4 TRP 4 HB2 -0.00 -0.01 0.06 -0.04 3.23 3.23 2jzaA4 TRP 4 HB3 -0.01 0.02 -0.13 -0.04 3.23 3.08 2jzaA4 TRP 4 HD1 0.00 -0.24 0.07 -0.04 7.22 7.01 2jzaA4 TRP 4 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 2jzaA4 TRP 4 HE3 -0.00 -0.02 -0.45 -0.04 7.59 7.09 2jzaA4 TRP 4 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.33 2jzaA4 TRP 4 HZ3 0.01 -0.04 -0.36 -0.04 7.13 6.70 2jzaA4 TRP 4 HH2 0.01 0.01 -0.27 -0.04 7.19 6.90 2jzaA4 THR 5 H 0.06 0.81 0.45 -0.55 8.28 9.05 2jzaA4 THR 5 HA 0.06 0.14 0.77 -0.75 4.39 4.61 2jzaA4 THR 5 HB -0.02 -0.06 0.08 -0.04 4.32 4.28 2jzaA4 THR 5 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 2jzaA4 THR 6 H 0.04 0.17 0.14 -0.55 8.28 8.07 2jzaA4 THR 6 HA 0.05 0.09 0.59 -0.75 4.39 4.36 2jzaA4 THR 6 HB 0.01 0.04 0.06 -0.04 4.32 4.39 2jzaA4 THR 6 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 2jzaA4 VAL 7 H 0.02 0.64 0.33 -0.55 8.24 8.67 2jzaA4 VAL 7 HA -0.02 0.18 0.84 -0.75 4.13 4.38 2jzaA4 VAL 7 HB -0.01 -0.10 0.22 -0.04 2.12 2.20 2jzaA4 VAL 7 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.77 2jzaA4 VAL 7 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.82 2jzaA4 CYS 8 H -0.00 0.20 0.25 -0.55 8.50 8.40 2jzaA4 CYS 8 HA -0.01 0.18 0.63 -0.75 4.58 4.63 2jzaA4 CYS 8 HB2 -0.01 0.04 -0.05 -0.04 2.97 2.90 2jzaA4 CYS 8 HB3 -0.01 -0.13 0.15 -0.04 2.97 2.93 2jzaA4 LYS 9 H -0.01 0.14 0.17 -0.55 8.42 8.17 2jzaA4 LYS 9 HA -0.01 0.25 0.80 -0.75 4.32 4.61 2jzaA4 LYS 9 HB2 -0.01 -0.39 0.16 -0.04 1.87 1.59 2jzaA4 LYS 9 HB3 -0.01 0.06 0.26 -0.04 1.79 2.06 2jzaA4 LYS 9 HG2 -0.01 0.09 0.03 -0.04 1.46 1.53 2jzaA4 LYS 9 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.51 2jzaA4 LYS 9 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 2jzaA4 LYS 9 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2jzaA4 LYS 9 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2jzaA4 LYS 9 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jzaA4 LEU 10 H -0.01 0.72 0.29 -0.55 8.37 8.82 2jzaA4 LEU 10 HA -0.00 0.16 0.63 -0.75 4.35 4.38 2jzaA4 LEU 10 HB2 -0.01 -0.05 -0.05 -0.04 1.64 1.49 2jzaA4 LEU 10 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 2jzaA4 LEU 10 HG -0.00 0.08 -0.06 -0.04 1.64 1.62 2jzaA4 LEU 10 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.86 2jzaA4 LEU 10 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 2jzaA4 ASP 11 H -0.01 -0.01 -0.07 -0.55 8.40 7.76 2jzaA4 ASP 11 HA -0.00 0.28 0.56 -0.75 4.63 4.71 2jzaA4 ASP 11 HB2 -0.00 0.03 0.03 -0.04 2.71 2.73 2jzaA4 ASP 11 HB3 -0.01 -0.07 0.08 -0.04 2.70 2.66 2jzaA4 ASP 12 H -0.00 -0.11 -0.28 -0.55 8.40 7.46 2jzaA4 ASP 12 HA -0.00 0.13 0.41 -0.75 4.63 4.42 2jzaA4 ASP 12 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 2jzaA4 ASP 12 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.73 2jzaA4 ILE 13 H 0.00 0.08 -0.65 -0.55 8.25 7.13 2jzaA4 ILE 13 HA 0.00 0.06 0.76 -0.75 4.18 4.24 2jzaA4 ILE 13 HB 0.01 0.08 0.03 -0.04 1.89 1.97 2jzaA4 ILE 13 HG12 -0.01 -0.04 -0.14 -0.04 1.49 1.27 2jzaA4 ILE 13 HG13 -0.00 0.12 -0.08 -0.04 1.21 1.20 2jzaA4 ILE 13 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2jzaA4 ILE 13 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.69 2jzaA4 LEU 14 H 0.01 0.08 0.01 -0.55 8.37 7.93 2jzaA4 LEU 14 HA 0.01 0.13 0.26 -0.75 4.35 4.00 2jzaA4 LEU 14 HB2 0.01 -0.07 -0.04 -0.04 1.64 1.50 2jzaA4 LEU 14 HB3 0.01 0.08 -0.02 -0.04 1.64 1.68 2jzaA4 LEU 14 HG 0.01 0.03 -0.02 -0.04 1.64 1.61 2jzaA4 LEU 14 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2jzaA4 LEU 14 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 2jzaA4 PRO 15 HA 0.03 0.14 0.43 -0.51 4.44 4.54 2jzaA4 PRO 15 HB2 0.02 -0.05 0.08 -0.04 2.28 2.29 2jzaA4 PRO 15 HB3 0.02 0.06 -0.07 -0.04 2.02 1.99 2jzaA4 PRO 15 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 2jzaA4 PRO 15 HG3 0.02 0.10 0.12 -0.04 2.03 2.22 2jzaA4 PRO 15 HD2 0.01 0.03 0.18 -0.04 3.68 3.87 2jzaA4 PRO 15 HD3 0.01 0.18 0.20 -0.04 3.65 4.01 2jzaA4 GLY 16 H 0.05 0.73 0.49 -0.55 8.43 9.16 2jzaA4 GLY 16 HA2 0.04 -0.06 0.44 -0.51 4.01 3.92 2jzaA4 GLY 16 HA3 0.03 0.10 0.88 -0.51 4.01 4.51 2jzaA4 THR 17 H 0.05 0.49 0.32 -0.55 8.28 8.59 2jzaA4 THR 17 HA 0.04 0.19 0.88 -0.75 4.39 4.74 2jzaA4 THR 17 HB 0.02 -0.22 0.11 -0.04 4.32 4.19 2jzaA4 THR 17 HG23 0.02 0.00 -0.29 -0.04 1.22 0.91 2jzaA4 GLY 18 H 0.03 0.12 -0.01 -0.55 8.43 8.02 2jzaA4 GLY 18 HA2 0.02 0.57 0.50 -0.51 4.01 4.59 2jzaA4 GLY 18 HA3 0.12 0.02 0.40 -0.51 4.01 4.04 2jzaA4 VAL 19 H -0.04 0.29 0.22 -0.55 8.24 8.16 2jzaA4 VAL 19 HA -0.02 0.18 1.00 -0.75 4.13 4.53 2jzaA4 VAL 19 HB -0.02 0.05 -0.02 -0.04 2.12 2.09 2jzaA4 VAL 19 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2jzaA4 VAL 19 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.85 2jzaA4 CYS 20 H -0.04 0.07 0.11 -0.55 8.50 8.09 2jzaA4 CYS 20 HA -0.08 0.14 0.07 -0.75 4.58 3.95 2jzaA4 CYS 20 HB2 -0.05 0.06 -0.23 -0.04 2.97 2.71 2jzaA4 CYS 20 HB3 -0.06 -0.05 -0.20 -0.04 2.97 2.62 2jzaA4 ALA 21 H -0.08 0.83 0.25 -0.55 8.40 8.86 2jzaA4 ALA 21 HA -0.04 0.08 0.63 -0.75 4.34 4.25 2jzaA4 ALA 21 HB3 -0.05 0.02 0.04 -0.04 1.41 1.37 2jzaA4 LEU 22 H -0.04 0.16 0.11 -0.55 8.37 8.06 2jzaA4 LEU 22 HA -0.05 0.12 0.50 -0.75 4.35 4.17 2jzaA4 LEU 22 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2jzaA4 LEU 22 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.67 2jzaA4 LEU 22 HG -0.02 0.12 -0.12 -0.04 1.64 1.58 2jzaA4 LEU 22 HD13 -0.03 0.01 -0.40 -0.04 0.93 0.47 2jzaA4 LEU 22 HD23 -0.03 0.03 -0.34 -0.04 0.89 0.51 2jzaA4 VAL 23 H -0.07 0.83 0.27 -0.55 8.24 8.72 2jzaA4 VAL 23 HA -0.05 0.17 0.90 -0.75 4.13 4.40 2jzaA4 VAL 23 HB -0.13 -0.02 0.15 -0.04 2.12 2.08 2jzaA4 VAL 23 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.74 2jzaA4 VAL 23 HG23 -0.07 0.03 -0.25 -0.04 0.95 0.62 2jzaA4 GLU 24 H -0.04 0.24 0.00 -0.55 8.60 8.26 2jzaA4 GLU 24 HA -0.03 0.06 0.39 -0.75 4.29 3.96 2jzaA4 GLU 24 HB2 -0.05 0.04 0.19 -0.04 2.09 2.23 2jzaA4 GLU 24 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2jzaA4 GLU 24 HG2 -0.05 -0.07 -0.26 -0.04 2.34 1.91 2jzaA4 GLU 24 HG3 -0.04 0.03 -0.06 -0.04 2.34 2.23 2jzaA4 GLN 25 H -0.05 0.29 0.48 -0.55 8.47 8.65 2jzaA4 GLN 25 HA -0.02 0.29 0.78 -0.75 4.36 4.66 2jzaA4 GLN 25 HB2 -0.01 -0.05 0.15 -0.04 2.15 2.20 2jzaA4 GLN 25 HB3 -0.02 0.07 -0.03 -0.04 2.02 2.00 2jzaA4 GLN 25 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.34 2jzaA4 GLN 25 HG3 -0.02 -0.03 -0.17 -0.04 2.39 2.13 2jzaA4 GLN 25 HE21 0.00 0.24 0.13 -0.04 6.97 7.31 2jzaA4 GLN 25 HE22 0.00 -0.09 0.03 -0.04 7.69 7.60 2jzaA4 GLN 26 H -0.06 0.51 0.17 -0.55 8.47 8.54 2jzaA4 GLN 26 HA -0.03 0.15 0.86 -0.75 4.36 4.58 2jzaA4 GLN 26 HB2 -0.15 0.07 0.14 -0.04 2.15 2.16 2jzaA4 GLN 26 HB3 -0.09 -0.03 -0.09 -0.04 2.02 1.77 2jzaA4 GLN 26 HG2 -0.04 -0.07 -0.14 -0.04 2.40 2.10 2jzaA4 GLN 26 HG3 -0.07 -0.01 -0.02 -0.04 2.39 2.25 2jzaA4 GLN 26 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2jzaA4 GLN 26 HE22 0.01 0.02 -0.08 -0.04 7.69 7.60 2jzaA4 GLN 27 H -0.04 0.18 0.05 -0.55 8.47 8.11 2jzaA4 GLN 27 HA -0.06 0.29 0.65 -0.75 4.36 4.49 2jzaA4 GLN 27 HB2 -0.04 -0.04 0.00 -0.04 2.15 2.03 2jzaA4 GLN 27 HB3 -0.05 -0.09 -0.24 -0.04 2.02 1.59 2jzaA4 GLN 27 HG2 -0.04 0.06 -0.27 -0.04 2.40 2.11 2jzaA4 GLN 27 HG3 -0.03 0.04 -0.19 -0.04 2.39 2.17 2jzaA4 GLN 27 HE21 -0.03 -0.04 -0.09 -0.04 6.97 6.77 2jzaA4 GLN 27 HE22 -0.03 0.19 -0.01 -0.04 7.69 7.80 2jzaA4 ILE 28 H -0.08 0.85 0.08 -0.55 8.25 8.54 2jzaA4 ILE 28 HA -0.07 0.07 0.58 -0.75 4.18 4.01 2jzaA4 ILE 28 HB -0.11 0.05 0.01 -0.04 1.89 1.79 2jzaA4 ILE 28 HG12 -0.20 -0.06 -0.37 -0.04 1.49 0.82 2jzaA4 ILE 28 HG13 -0.16 0.11 -0.39 -0.04 1.21 0.72 2jzaA4 ILE 28 HG23 -0.08 -0.04 -0.56 -0.04 0.93 0.21 2jzaA4 ILE 28 HD13 -0.33 0.01 -0.15 -0.04 0.88 0.36 2jzaA4 ALA 29 H -0.14 0.40 0.20 -0.55 8.40 8.31 2jzaA4 ALA 29 HA -0.18 0.23 0.27 -0.75 4.34 3.91 2jzaA4 ALA 29 HB3 -0.25 -0.02 -0.06 -0.04 1.41 1.04 2jzaA4 VAL 30 H -0.19 0.49 0.25 -0.55 8.24 8.24 2jzaA4 VAL 30 HA -0.25 0.17 0.94 -0.75 4.13 4.23 2jzaA4 VAL 30 HB -0.06 -0.06 0.15 -0.04 2.12 2.11 2jzaA4 VAL 30 HG13 -0.02 0.00 -0.25 -0.04 0.97 0.67 2jzaA4 VAL 30 HG23 -0.08 0.03 -0.06 -0.04 0.95 0.81 2jzaA4 PHE 31 H -0.27 0.82 0.36 -0.55 8.34 8.69 2jzaA4 PHE 31 HA 0.04 0.10 0.62 -0.75 4.62 4.63 2jzaA4 PHE 31 HB2 0.13 -0.06 0.23 -0.04 3.15 3.41 2jzaA4 PHE 31 HB3 0.06 -0.01 0.07 -0.04 3.06 3.14 2jzaA4 PHE 31 HD2 0.08 0.00 0.01 -0.04 7.28 7.32 2jzaA4 PHE 31 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.23 2jzaA4 PHE 31 HZ -0.03 -0.05 -0.04 -0.04 7.32 7.17 2jzaA4 ARG 32 H 0.15 0.72 0.30 -0.55 8.46 9.08 2jzaA4 ARG 32 HA 0.11 0.13 0.88 -0.75 4.34 4.71 2jzaA4 ARG 32 HB2 0.05 -0.05 -0.20 -0.04 1.90 1.66 2jzaA4 ARG 32 HB3 0.05 0.03 0.18 -0.04 1.80 2.03 2jzaA4 ARG 32 HG2 0.05 -0.04 -0.05 -0.04 1.67 1.58 2jzaA4 ARG 32 HG3 0.03 0.18 -0.19 -0.04 1.67 1.65 2jzaA4 ARG 32 HD2 0.04 0.01 -0.15 -0.04 3.22 3.08 2jzaA4 ARG 32 HD3 0.06 -0.15 -0.17 -0.04 3.22 2.91 2jzaA4 PRO 33 HA 0.06 0.12 0.71 -0.51 4.44 4.82 2jzaA4 PRO 33 HB2 0.05 0.01 -0.04 -0.04 2.28 2.25 2jzaA4 PRO 33 HB3 0.05 0.06 0.07 -0.04 2.02 2.17 2jzaA4 PRO 33 HG2 0.07 -0.00 -0.00 -0.04 2.03 2.05 2jzaA4 PRO 33 HG3 0.08 0.04 -0.02 -0.04 2.03 2.09 2jzaA4 PRO 33 HD2 0.12 -0.03 0.11 -0.04 3.68 3.84 2jzaA4 PRO 33 HD3 0.18 0.15 -0.49 -0.04 3.65 3.45 2jzaA4 ARG 34 H 0.07 0.09 0.03 -0.55 8.46 8.10 2jzaA4 ARG 34 HA 0.04 0.20 0.61 -0.75 4.34 4.44 2jzaA4 ARG 34 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 2jzaA4 ARG 34 HB3 0.04 -0.14 0.18 -0.04 1.80 1.83 2jzaA4 ARG 34 HG2 0.04 0.07 -0.02 -0.04 1.67 1.72 2jzaA4 ARG 34 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 2jzaA4 ARG 34 HD2 0.06 -0.02 0.00 -0.04 3.22 3.22 2jzaA4 ARG 34 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 2jzaA4 ASN 35 H 0.03 0.10 0.13 -0.55 8.53 8.25 2jzaA4 ASN 35 HA 0.02 0.31 0.87 -0.75 4.76 5.21 2jzaA4 ASN 35 HB2 0.02 -0.06 0.10 -0.04 2.88 2.90 2jzaA4 ASN 35 HB3 0.01 0.02 0.22 -0.04 2.79 3.00 2jzaA4 ASN 35 HD21 0.01 -0.03 0.05 -0.04 7.03 7.02 2jzaA4 ASN 35 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2jzaA4 ASP 36 H 0.03 -0.06 -0.23 -0.55 8.40 7.59 2jzaA4 ASP 36 HA 0.01 0.17 0.50 -0.75 4.63 4.55 2jzaA4 ASP 36 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 2jzaA4 ASP 36 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 2jzaA4 GLU 37 H -0.00 0.03 0.15 -0.55 8.60 8.24 2jzaA4 GLU 37 HA -0.01 0.32 0.87 -0.75 4.29 4.72 2jzaA4 GLU 37 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2jzaA4 GLU 37 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 2jzaA4 GLU 37 HG2 -0.01 0.10 -0.10 -0.04 2.34 2.29 2jzaA4 GLU 37 HG3 -0.01 -0.05 -0.23 -0.04 2.34 2.01 2jzaA4 GLN 38 H -0.01 -0.12 0.04 -0.55 8.47 7.84 2jzaA4 GLN 38 HA -0.07 0.11 0.67 -0.75 4.36 4.31 2jzaA4 GLN 38 HB2 -0.11 0.07 0.04 -0.04 2.15 2.10 2jzaA4 GLN 38 HB3 -0.04 0.00 0.11 -0.04 2.02 2.05 2jzaA4 GLN 38 HG2 0.04 0.02 0.01 -0.04 2.40 2.43 2jzaA4 GLN 38 HG3 0.02 -0.15 0.07 -0.04 2.39 2.28 2jzaA4 GLN 38 HE21 0.23 0.01 -0.07 -0.04 6.97 7.09 2jzaA4 GLN 38 HE22 0.30 0.01 -0.12 -0.04 7.69 7.84 2jzaA4 VAL 39 H -0.20 0.19 0.16 -0.55 8.24 7.84 2jzaA4 VAL 39 HA 0.01 0.26 0.72 -0.75 4.13 4.37 2jzaA4 VAL 39 HB -0.00 -0.04 -0.13 -0.04 2.12 1.90 2jzaA4 VAL 39 HG13 -0.01 0.04 -0.32 -0.04 0.97 0.64 2jzaA4 VAL 39 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.65 2jzaA4 TYR 40 H 0.16 0.37 0.04 -0.55 8.29 8.32 2jzaA4 TYR 40 HA 0.15 0.14 0.70 -0.75 4.56 4.80 2jzaA4 TYR 40 HB2 0.32 0.04 0.15 -0.04 3.06 3.52 2jzaA4 TYR 40 HB3 0.43 0.00 0.04 -0.04 2.98 3.42 2jzaA4 TYR 40 HD2 0.17 0.02 -0.08 -0.04 7.15 7.22 2jzaA4 TYR 40 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 2jzaA4 ALA 41 H 0.13 0.22 -0.03 -0.55 8.40 8.18 2jzaA4 ALA 41 HA -0.17 0.41 1.08 -0.75 4.34 4.91 2jzaA4 ALA 41 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.22 2jzaA4 ILE 42 H -0.19 0.58 0.21 -0.55 8.25 8.30 2jzaA4 ILE 42 HA 0.21 0.10 0.82 -0.75 4.18 4.56 2jzaA4 ILE 42 HB 0.10 0.41 0.22 -0.04 1.89 2.59 2jzaA4 ILE 42 HG12 0.33 -0.01 0.00 -0.04 1.49 1.78 2jzaA4 ILE 42 HG13 0.14 -0.17 -0.23 -0.04 1.21 0.91 2jzaA4 ILE 42 HG23 0.20 -0.08 -0.09 -0.04 0.93 0.92 2jzaA4 ILE 42 HD13 0.21 0.06 0.01 -0.04 0.88 1.12 2jzaA4 SER 43 H 0.19 0.18 -0.08 -0.55 8.46 8.21 2jzaA4 SER 43 HA -0.00 0.18 0.69 -0.75 4.49 4.61 2jzaA4 SER 43 HB2 0.11 -0.10 0.23 -0.04 3.95 4.14 2jzaA4 SER 43 HB3 0.04 0.06 0.18 -0.04 3.93 4.17 2jzaA4 ASN 44 H -0.04 0.56 -0.12 -0.55 8.53 8.39 2jzaA4 ASN 44 HA -0.06 0.14 0.79 -0.75 4.76 4.88 2jzaA4 ASN 44 HB2 0.22 0.06 -0.03 -0.04 2.88 3.09 2jzaA4 ASN 44 HB3 0.22 -0.01 0.12 -0.04 2.79 3.09 2jzaA4 ASN 44 HD21 0.39 0.02 -0.11 -0.04 7.03 7.29 2jzaA4 ASN 44 HD22 -0.13 0.04 -0.07 -0.04 7.74 7.54 2jzaA4 ILE 45 H -0.14 0.41 -0.11 -0.55 8.25 7.86 2jzaA4 ILE 45 HA -0.12 0.06 0.83 -0.75 4.18 4.19 2jzaA4 ILE 45 HB -0.10 0.07 -0.13 -0.04 1.89 1.69 2jzaA4 ILE 45 HG12 -0.07 -0.12 -0.46 -0.04 1.49 0.81 2jzaA4 ILE 45 HG13 -0.06 0.12 -0.26 -0.04 1.21 0.97 2jzaA4 ILE 45 HG23 -0.07 0.00 -0.42 -0.04 0.93 0.40 2jzaA4 ILE 45 HD13 -0.08 0.04 -0.44 -0.04 0.88 0.36 2jzaA4 ASP 46 H -0.13 0.21 0.20 -0.55 8.40 8.13 2jzaA4 ASP 46 HA -0.47 0.28 0.84 -0.75 4.63 4.53 2jzaA4 ASP 46 HB2 -0.08 0.04 0.10 -0.04 2.71 2.73 2jzaA4 ASP 46 HB3 -0.02 -0.00 0.28 -0.04 2.70 2.91 2jzaA4 PRO 47 HA -0.02 0.10 0.34 -0.51 4.44 4.35 2jzaA4 PRO 47 HB2 0.06 0.07 0.08 -0.04 2.28 2.44 2jzaA4 PRO 47 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 2jzaA4 PRO 47 HG2 0.19 0.04 0.01 -0.04 2.03 2.22 2jzaA4 PRO 47 HG3 0.06 0.12 0.08 -0.04 2.03 2.24 2jzaA4 PRO 47 HD2 -0.24 0.04 0.24 -0.04 3.68 3.67 2jzaA4 PRO 47 HD3 -0.46 0.38 0.30 -0.04 3.65 3.83 2jzaA4 PHE 48 H 0.18 -0.04 -0.53 -0.55 8.34 7.39 2jzaA4 PHE 48 HA 0.03 0.23 0.65 -0.75 4.62 4.78 2jzaA4 PHE 48 HB2 0.09 0.01 0.02 -0.04 3.15 3.24 2jzaA4 PHE 48 HB3 0.06 -0.06 -0.01 -0.04 3.06 3.01 2jzaA4 PHE 48 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.18 2jzaA4 PHE 48 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 2jzaA4 PHE 48 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 2jzaA4 ALA 49 H 0.11 -0.03 -0.07 -0.55 8.40 7.87 2jzaA4 ALA 49 HA -0.04 0.28 0.86 -0.75 4.34 4.68 2jzaA4 ALA 49 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 2jzaA4 GLN 50 H 0.00 0.18 0.10 -0.55 8.47 8.21 2jzaA4 GLN 50 HA -0.03 0.02 0.24 -0.75 4.36 3.84 2jzaA4 GLN 50 HB2 -0.03 0.22 -0.06 -0.04 2.15 2.23 2jzaA4 GLN 50 HB3 -0.03 -0.05 0.14 -0.04 2.02 2.04 2jzaA4 GLN 50 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.27 2jzaA4 GLN 50 HG3 -0.05 0.02 -0.50 -0.04 2.39 1.83 2jzaA4 GLN 50 HE21 -0.06 0.10 -0.08 -0.04 6.97 6.90 2jzaA4 GLN 50 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.54 2jzaA4 ALA 51 H -0.02 0.14 -0.04 -0.55 8.40 7.93 2jzaA4 ALA 51 HA -0.03 0.17 0.60 -0.75 4.34 4.33 2jzaA4 ALA 51 HB3 -0.01 0.04 -0.12 -0.04 1.41 1.28 2jzaA4 SER 52 H -0.02 0.18 0.10 -0.55 8.46 8.16 2jzaA4 SER 52 HA -0.04 0.09 0.61 -0.75 4.49 4.40 2jzaA4 SER 52 HB2 0.00 0.09 0.01 -0.04 3.95 4.02 2jzaA4 SER 52 HB3 -0.05 -0.01 -0.09 -0.04 3.93 3.74 2jzaA4 VAL 53 H -0.02 0.45 0.27 -0.55 8.24 8.39 2jzaA4 VAL 53 HA 0.02 0.28 0.83 -0.75 4.13 4.51 2jzaA4 VAL 53 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 2jzaA4 VAL 53 HG13 0.03 0.04 -0.10 -0.04 0.97 0.89 2jzaA4 VAL 53 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2jzaA4 LEU 54 H -0.03 0.13 -0.03 -0.55 8.37 7.89 2jzaA4 LEU 54 HA -0.04 0.09 0.51 -0.75 4.35 4.15 2jzaA4 LEU 54 HB2 -0.14 0.22 -0.06 -0.04 1.64 1.62 2jzaA4 LEU 54 HB3 -0.40 0.03 0.04 -0.04 1.64 1.28 2jzaA4 LEU 54 HG -0.19 -0.15 -0.06 -0.04 1.64 1.21 2jzaA4 LEU 54 HD13 -0.64 0.02 -0.37 -0.04 0.93 -0.11 2jzaA4 LEU 54 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.53 2jzaA4 SER 55 H 0.06 0.08 -0.81 -0.55 8.46 7.24 2jzaA4 SER 55 HA 0.10 0.17 0.69 -0.75 4.49 4.69 2jzaA4 SER 55 HB2 0.31 0.05 0.04 -0.04 3.95 4.30 2jzaA4 SER 55 HB3 0.61 -0.01 -0.18 -0.04 3.93 4.31 2jzaA4 ARG 56 H 0.05 0.11 -0.29 -0.55 8.46 7.78 2jzaA4 ARG 56 HA 0.05 0.28 0.79 -0.75 4.34 4.71 2jzaA4 ARG 56 HB2 0.04 -0.04 0.14 -0.04 1.90 1.99 2jzaA4 ARG 56 HB3 0.04 0.03 0.20 -0.04 1.80 2.03 2jzaA4 ARG 56 HG2 0.04 0.07 -0.04 -0.04 1.67 1.69 2jzaA4 ARG 56 HG3 0.04 0.05 0.02 -0.04 1.67 1.74 2jzaA4 ARG 56 HD2 0.03 -0.13 0.06 -0.04 3.22 3.14 2jzaA4 ARG 56 HD3 0.03 0.01 0.03 -0.04 3.22 3.24 2jzaA4 GLY 57 H 0.05 -0.03 -0.52 -0.55 8.43 7.39 2jzaA4 GLY 57 HA2 0.05 0.20 0.77 -0.51 4.01 4.51 2jzaA4 GLY 57 HA3 0.06 0.15 0.20 -0.51 4.01 3.91 2jzaA4 ILE 58 H 0.06 0.51 0.17 -0.55 8.25 8.44 2jzaA4 ILE 58 HA 0.05 0.16 0.63 -0.75 4.18 4.27 2jzaA4 ILE 58 HB 0.08 -0.06 0.20 -0.04 1.89 2.07 2jzaA4 ILE 58 HG12 0.04 0.06 -0.03 -0.04 1.49 1.52 2jzaA4 ILE 58 HG13 0.05 0.00 0.02 -0.04 1.21 1.24 2jzaA4 ILE 58 HG23 0.07 0.00 -0.19 -0.04 0.93 0.77 2jzaA4 ILE 58 HD13 0.04 0.00 -0.01 -0.04 0.88 0.88 2jzaA4 VAL 59 H 0.05 0.31 0.10 -0.55 8.24 8.15 2jzaA4 VAL 59 HA 0.06 0.02 0.53 -0.75 4.13 3.99 2jzaA4 VAL 59 HB 0.04 0.02 0.17 -0.04 2.12 2.31 2jzaA4 VAL 59 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2jzaA4 VAL 59 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 2jzaA4 ALA 60 H 0.14 0.68 0.40 -0.55 8.40 9.08 2jzaA4 ALA 60 HA 0.09 0.14 0.72 -0.75 4.34 4.54 2jzaA4 ALA 60 HB3 0.13 0.01 -0.03 -0.04 1.41 1.48 2jzaA4 GLU 61 H 0.09 0.19 0.13 -0.55 8.60 8.47 2jzaA4 GLU 61 HA 0.19 0.19 1.05 -0.75 4.29 4.97 2jzaA4 GLU 61 HB2 0.06 -0.02 0.23 -0.04 2.09 2.32 2jzaA4 GLU 61 HB3 0.08 0.10 0.11 -0.04 1.99 2.23 2jzaA4 GLU 61 HG2 0.07 0.04 -0.01 -0.04 2.34 2.39 2jzaA4 GLU 61 HG3 0.07 -0.05 -0.12 -0.04 2.34 2.20 2jzaA4 HIS 62 H 0.42 0.16 0.14 -0.55 8.41 8.58 2jzaA4 HIS 62 HA -0.09 0.15 0.44 -0.75 4.63 4.37 2jzaA4 HIS 62 HB2 -0.24 0.03 -0.06 -0.04 3.26 2.95 2jzaA4 HIS 62 HB3 -0.77 -0.11 -0.00 -0.04 3.20 2.28 2jzaA4 HIS 62 HD2 -0.88 -0.04 -0.20 -0.04 6.97 5.81 2jzaA4 HIS 62 HE1 -0.32 0.02 -0.03 -0.04 7.75 7.37 2jzaA4 GLN 63 H 0.30 -0.03 0.02 -0.55 8.47 8.21 2jzaA4 GLN 63 HA -0.05 0.29 0.72 -0.75 4.36 4.56 2jzaA4 GLN 63 HB2 0.40 -0.04 -0.00 -0.04 2.15 2.47 2jzaA4 GLN 63 HB3 0.11 -0.08 0.16 -0.04 2.02 2.16 2jzaA4 GLN 63 HG2 -0.13 -0.08 -0.37 -0.04 2.40 1.78 2jzaA4 GLN 63 HG3 0.01 0.01 -0.08 -0.04 2.39 2.30 2jzaA4 GLN 63 HE21 -0.45 0.42 -0.05 -0.04 6.97 6.85 2jzaA4 GLN 63 HE22 -0.23 -0.03 0.03 -0.04 7.69 7.42 2jzaA4 ASP 64 H 0.11 0.16 0.05 -0.55 8.40 8.17 2jzaA4 ASP 64 HA 0.07 0.20 0.70 -0.75 4.63 4.85 2jzaA4 ASP 64 HB2 0.04 0.01 0.11 -0.04 2.71 2.84 2jzaA4 ASP 64 HB3 0.07 -0.01 0.17 -0.04 2.70 2.89 2jzaA4 ASP 65 H 0.21 0.41 -0.79 -0.55 8.40 7.69 2jzaA4 ASP 65 HA 0.02 0.19 0.61 -0.75 4.63 4.69 2jzaA4 ASP 65 HB2 0.14 0.06 -0.42 -0.04 2.71 2.45 2jzaA4 ASP 65 HB3 0.17 -0.05 -0.19 -0.04 2.70 2.59 2jzaA4 LEU 66 H -0.28 0.16 0.11 -0.55 8.37 7.82 2jzaA4 LEU 66 HA 0.07 0.28 0.89 -0.75 4.35 4.83 2jzaA4 LEU 66 HB2 -0.20 -0.09 0.16 -0.04 1.64 1.47 2jzaA4 LEU 66 HB3 -0.09 0.06 -0.06 -0.04 1.64 1.51 2jzaA4 LEU 66 HG -0.04 -0.06 -0.18 -0.04 1.64 1.31 2jzaA4 LEU 66 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.80 2jzaA4 LEU 66 HD23 0.03 0.05 -0.18 -0.04 0.89 0.75 2jzaA4 TRP 67 H 0.29 0.81 0.35 -0.55 7.97 8.86 2jzaA4 TRP 67 HA -0.01 0.22 1.08 -0.75 4.62 5.16 2jzaA4 TRP 67 HB2 -0.03 0.04 0.06 -0.04 3.23 3.25 2jzaA4 TRP 67 HB3 -0.04 -0.01 -0.13 -0.04 3.23 3.01 2jzaA4 TRP 67 HD1 0.05 -0.02 -0.20 -0.04 7.22 7.02 2jzaA4 TRP 67 HE1 0.04 -0.06 -0.21 -0.04 10.20 9.94 2jzaA4 TRP 67 HE3 -0.04 0.00 -0.44 -0.04 7.59 7.07 2jzaA4 TRP 67 HZ2 0.02 0.03 -0.10 -0.04 7.44 7.35 2jzaA4 TRP 67 HZ3 -0.01 -0.12 -0.10 -0.04 7.13 6.86 2jzaA4 TRP 67 HH2 -0.01 0.07 -0.06 -0.04 7.19 7.15 2jzaA4 VAL 68 H 0.15 0.68 0.34 -0.55 8.24 8.86 2jzaA4 VAL 68 HA 0.11 0.19 0.75 -0.75 4.13 4.43 2jzaA4 VAL 68 HB 0.06 -0.04 -0.25 -0.04 2.12 1.84 2jzaA4 VAL 68 HG13 -0.10 0.00 -0.12 -0.04 0.97 0.71 2jzaA4 VAL 68 HG23 0.07 0.08 0.12 -0.04 0.95 1.18 2jzaA4 ALA 69 H 0.14 0.84 0.20 -0.55 8.40 9.03 2jzaA4 ALA 69 HA 0.06 0.14 0.71 -0.75 4.34 4.49 2jzaA4 ALA 69 HB3 0.09 -0.00 0.09 -0.04 1.41 1.55 2jzaA4 SER 70 H 0.12 0.60 0.11 -0.55 8.46 8.74 2jzaA4 SER 70 HA 0.08 0.09 0.34 -0.75 4.49 4.24 2jzaA4 SER 70 HB2 0.14 -0.19 0.14 -0.04 3.95 4.00 2jzaA4 SER 70 HB3 0.10 -0.11 0.04 -0.04 3.93 3.92 2jzaA4 PRO 71 HA 0.03 0.14 0.36 -0.51 4.44 4.46 2jzaA4 PRO 71 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2jzaA4 PRO 71 HB3 0.03 0.10 0.12 -0.04 2.02 2.23 2jzaA4 PRO 71 HG2 0.04 -0.07 0.10 -0.04 2.03 2.05 2jzaA4 PRO 71 HG3 0.04 0.27 -0.12 -0.04 2.03 2.18 2jzaA4 PRO 71 HD2 0.05 0.17 0.23 -0.04 3.68 4.09 2jzaA4 PRO 71 HD3 0.05 0.11 0.05 -0.04 3.65 3.82 2jzaA4 LEU 72 H 0.04 0.06 -0.07 -0.55 8.37 7.85 2jzaA4 LEU 72 HA 0.03 0.23 0.59 -0.75 4.35 4.45 2jzaA4 LEU 72 HB2 0.05 0.03 0.04 -0.04 1.64 1.72 2jzaA4 LEU 72 HB3 0.06 -0.11 0.05 -0.04 1.64 1.59 2jzaA4 LEU 72 HG 0.04 0.03 -0.16 -0.04 1.64 1.50 2jzaA4 LEU 72 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 2jzaA4 LEU 72 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 2jzaA4 LYS 73 H 0.07 -0.06 -0.13 -0.55 8.42 7.74 2jzaA4 LYS 73 HA 0.04 0.18 0.41 -0.75 4.32 4.19 2jzaA4 LYS 73 HB2 0.19 -0.06 -0.01 -0.04 1.87 1.96 2jzaA4 LYS 73 HB3 0.16 0.05 0.03 -0.04 1.79 1.99 2jzaA4 LYS 73 HG2 0.11 -0.09 -0.01 -0.04 1.46 1.43 2jzaA4 LYS 73 HG3 0.24 0.01 -0.05 -0.04 1.46 1.62 2jzaA4 LYS 73 HD2 0.07 0.06 -0.23 -0.04 1.69 1.56 2jzaA4 LYS 73 HD3 0.13 -0.07 -0.06 -0.04 1.68 1.64 2jzaA4 LYS 73 HE2 0.44 -0.03 -0.03 -0.04 2.99 3.33 2jzaA4 LYS 73 HE3 0.10 0.06 -0.02 -0.04 2.99 3.09 2jzaA4 LYS 74 H 0.03 0.11 -0.37 -0.55 8.42 7.63 2jzaA4 LYS 74 HA -0.04 0.23 0.21 -0.75 4.32 3.98 2jzaA4 LYS 74 HB2 -0.03 0.17 -0.18 -0.04 1.87 1.80 2jzaA4 LYS 74 HB3 -0.05 -0.07 0.13 -0.04 1.79 1.77 2jzaA4 LYS 74 HG2 -0.01 0.04 -0.08 -0.04 1.46 1.37 2jzaA4 LYS 74 HG3 -0.00 0.05 -0.53 -0.04 1.46 0.94 2jzaA4 LYS 74 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.54 2jzaA4 LYS 74 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 2jzaA4 LYS 74 HE2 0.00 0.08 -0.00 -0.04 2.99 3.03 2jzaA4 LYS 74 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2jzaA4 GLN 75 H 0.03 -0.07 -0.42 -0.55 8.47 7.47 2jzaA4 GLN 75 HA -0.23 0.24 0.91 -0.75 4.36 4.53 2jzaA4 GLN 75 HB2 -0.16 -0.02 0.10 -0.04 2.15 2.03 2jzaA4 GLN 75 HB3 -0.07 0.12 -0.06 -0.04 2.02 1.97 2jzaA4 GLN 75 HG2 0.15 -0.07 -0.16 -0.04 2.40 2.29 2jzaA4 GLN 75 HG3 0.16 -0.01 -0.24 -0.04 2.39 2.27 2jzaA4 GLN 75 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 2jzaA4 GLN 75 HE22 0.27 -0.04 -0.06 -0.04 7.69 7.82 2jzaA4 HIS 76 H -0.15 0.14 0.14 -0.55 8.41 8.00 2jzaA4 HIS 76 HA 0.10 0.34 0.69 -0.75 4.63 5.01 2jzaA4 HIS 76 HB2 -0.17 -0.06 -0.01 -0.04 3.26 2.98 2jzaA4 HIS 76 HB3 0.04 -0.00 -0.14 -0.04 3.20 3.04 2jzaA4 HIS 76 HD2 -0.01 0.04 -0.26 -0.04 6.97 6.69 2jzaA4 HIS 76 HE1 -0.11 0.04 -0.03 -0.04 7.75 7.60 2jzaA4 PHE 77 H 0.38 0.62 0.31 -0.55 8.34 9.10 2jzaA4 PHE 77 HA 0.22 0.22 0.86 -0.75 4.62 5.16 2jzaA4 PHE 77 HB2 0.06 0.05 0.09 -0.04 3.15 3.31 2jzaA4 PHE 77 HB3 0.04 0.05 -0.08 -0.04 3.06 3.02 2jzaA4 PHE 77 HD2 0.09 0.09 -0.20 -0.04 7.28 7.21 2jzaA4 PHE 77 HE2 0.16 -0.09 -0.08 -0.04 7.38 7.33 2jzaA4 PHE 77 HZ 0.43 -0.03 -0.09 -0.04 7.32 7.59 2jzaA4 ARG 78 H 0.14 0.47 0.16 -0.55 8.46 8.68 2jzaA4 ARG 78 HA -0.53 0.24 0.99 -0.75 4.34 4.28 2jzaA4 ARG 78 HB2 -1.48 0.00 -0.01 -0.04 1.90 0.38 2jzaA4 ARG 78 HB3 -0.34 -0.14 0.05 -0.04 1.80 1.34 2jzaA4 ARG 78 HG2 -0.53 -0.07 -0.35 -0.04 1.67 0.69 2jzaA4 ARG 78 HG3 -1.44 0.06 -0.02 -0.04 1.67 0.22 2jzaA4 ARG 78 HD2 -1.22 -0.02 -0.08 -0.04 3.22 1.86 2jzaA4 ARG 78 HD3 -0.34 -0.00 -0.09 -0.04 3.22 2.75 2jzaA4 LEU 79 H -0.39 0.39 0.22 -0.55 8.37 8.04 2jzaA4 LEU 79 HA -0.33 0.08 0.30 -0.75 4.35 3.64 2jzaA4 LEU 79 HB2 -0.44 -0.08 0.18 -0.04 1.64 1.26 2jzaA4 LEU 79 HB3 -0.47 0.04 0.03 -0.04 1.64 1.20 2jzaA4 LEU 79 HG -0.36 0.09 0.08 -0.04 1.64 1.40 2jzaA4 LEU 79 HD13 -0.28 0.00 -0.02 -0.04 0.93 0.59 2jzaA4 LEU 79 HD23 -1.05 0.00 -0.04 -0.04 0.89 -0.24 2jzaA4 TYR 80 H -0.24 0.10 -0.06 -0.55 8.29 7.55 2jzaA4 TYR 80 HA -0.06 0.21 0.83 -0.75 4.56 4.79 2jzaA4 TYR 80 HB2 -0.35 -0.00 0.06 -0.04 3.06 2.73 2jzaA4 TYR 80 HB3 -0.18 -0.02 0.21 -0.04 2.98 2.95 2jzaA4 TYR 80 HD2 0.14 -0.01 0.04 -0.04 7.15 7.28 2jzaA4 TYR 80 HE2 0.09 0.01 -0.01 -0.04 6.85 6.90 2jzaA4 ASP 81 H -0.13 0.40 -0.26 -0.55 8.40 7.86 2jzaA4 ASP 81 HA -0.13 0.10 0.36 -0.75 4.63 4.21 2jzaA4 ASP 81 HB2 -0.13 0.25 -0.06 -0.04 2.71 2.72 2jzaA4 ASP 81 HB3 -0.11 -0.13 -0.07 -0.04 2.70 2.36 2jzaA4 GLY 82 H -0.01 0.44 0.10 -0.55 8.43 8.40 2jzaA4 GLY 82 HA2 0.04 0.03 0.34 -0.51 4.01 3.92 2jzaA4 GLY 82 HA3 -0.10 0.35 0.70 -0.51 4.01 4.45 2jzaA4 PHE 83 H 0.26 0.05 -0.24 -0.55 8.34 7.86 2jzaA4 PHE 83 HA 0.07 0.13 0.67 -0.75 4.62 4.73 2jzaA4 PHE 83 HB2 0.08 -0.03 0.03 -0.04 3.15 3.18 2jzaA4 PHE 83 HB3 0.05 0.06 0.03 -0.04 3.06 3.16 2jzaA4 PHE 83 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 2jzaA4 PHE 83 HE2 -0.00 0.04 -0.03 -0.04 7.38 7.35 2jzaA4 PHE 83 HZ 0.00 0.02 -0.02 -0.04 7.32 7.27 2jzaA4 CYS 84 H 0.14 0.29 0.09 -0.55 8.50 8.47 2jzaA4 CYS 84 HA -0.47 0.30 0.73 -0.75 4.58 4.40 2jzaA4 CYS 84 HB2 -0.16 0.00 -0.03 -0.04 2.97 2.74 2jzaA4 CYS 84 HB3 -0.62 0.07 0.14 -0.04 2.97 2.52 2jzaA4 LEU 85 H 0.35 0.16 -0.66 -0.55 8.37 7.67 2jzaA4 LEU 85 HA 0.20 0.02 0.25 -0.75 4.35 4.07 2jzaA4 LEU 85 HB2 -0.27 -0.04 -0.17 -0.04 1.64 1.12 2jzaA4 LEU 85 HB3 -0.11 0.07 0.11 -0.04 1.64 1.66 2jzaA4 LEU 85 HG -0.33 0.06 -0.12 -0.04 1.64 1.21 2jzaA4 LEU 85 HD13 -1.13 -0.00 -0.10 -0.04 0.93 -0.34 2jzaA4 LEU 85 HD23 -0.93 -0.00 -0.05 -0.04 0.89 -0.13 2jzaA4 GLU 86 H -0.08 0.27 0.47 -0.55 8.60 8.71 2jzaA4 GLU 86 HA -0.05 0.20 0.85 -0.75 4.29 4.54 2jzaA4 GLU 86 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 2jzaA4 GLU 86 HB3 -0.05 0.02 0.09 -0.04 1.99 2.01 2jzaA4 GLU 86 HG2 -0.09 0.06 -0.08 -0.04 2.34 2.18 2jzaA4 GLU 86 HG3 -0.17 -0.10 -0.12 -0.04 2.34 1.90 2jzaA4 ASP 87 H -0.06 0.43 0.16 -0.55 8.40 8.38 2jzaA4 ASP 87 HA -0.04 0.21 0.68 -0.75 4.63 4.72 2jzaA4 ASP 87 HB2 -0.14 0.03 0.17 -0.04 2.71 2.73 2jzaA4 ASP 87 HB3 -0.09 -0.09 0.15 -0.04 2.70 2.62 2jzaA4 GLY 88 H -0.04 0.20 0.02 -0.55 8.43 8.06 2jzaA4 GLY 88 HA2 0.04 0.04 0.61 -0.51 4.01 4.18 2jzaA4 GLY 88 HA3 0.03 0.13 0.33 -0.51 4.01 3.99 2jzaA4 ALA 89 H -0.08 0.05 -0.00 -0.55 8.40 7.82 2jzaA4 ALA 89 HA -0.15 0.23 0.63 -0.75 4.34 4.30 2jzaA4 ALA 89 HB3 -0.28 0.00 0.05 -0.04 1.41 1.14 2jzaA4 TYR 90 H 0.08 -0.15 -0.05 -0.55 8.29 7.63 2jzaA4 TYR 90 HA 0.06 0.30 0.94 -0.75 4.56 5.10 2jzaA4 TYR 90 HB2 0.39 -0.14 0.06 -0.04 3.06 3.33 2jzaA4 TYR 90 HB3 0.11 0.09 -0.09 -0.04 2.98 3.04 2jzaA4 TYR 90 HD2 0.25 0.02 0.01 -0.04 7.15 7.39 2jzaA4 TYR 90 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.86 2jzaA4 SER 91 H 0.29 -0.07 0.11 -0.55 8.46 8.25 2jzaA4 SER 91 HA -0.11 0.30 0.46 -0.75 4.49 4.39 2jzaA4 SER 91 HB2 -0.10 0.26 0.33 -0.04 3.95 4.40 2jzaA4 SER 91 HB3 -0.50 0.03 0.07 -0.04 3.93 3.49 2jzaA4 VAL 92 H 0.04 0.29 0.22 -0.55 8.24 8.24 2jzaA4 VAL 92 HA -0.01 0.15 0.36 -0.75 4.13 3.87 2jzaA4 VAL 92 HB -0.01 0.27 0.17 -0.04 2.12 2.50 2jzaA4 VAL 92 HG13 -0.04 -0.06 0.05 -0.04 0.97 0.88 2jzaA4 VAL 92 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2jzaA4 ALA 93 H -0.02 0.22 0.19 -0.55 8.40 8.24 2jzaA4 ALA 93 HA -0.14 0.22 0.62 -0.75 4.34 4.29 2jzaA4 ALA 93 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.35 2jzaA4 ALA 94 H -0.35 0.25 0.12 -0.55 8.40 7.88 2jzaA4 ALA 94 HA -0.01 0.03 0.85 -0.75 4.34 4.46 2jzaA4 ALA 94 HB3 -0.10 0.04 -0.08 -0.04 1.41 1.22 2jzaA4 TYR 95 H 0.17 0.20 0.21 -0.55 8.29 8.32 2jzaA4 TYR 95 HA -0.04 0.21 1.00 -0.75 4.56 4.97 2jzaA4 TYR 95 HB2 -0.02 0.11 0.06 -0.04 3.06 3.17 2jzaA4 TYR 95 HB3 -0.07 0.03 0.08 -0.04 2.98 2.98 2jzaA4 TYR 95 HD2 -0.05 0.10 0.04 -0.04 7.15 7.19 2jzaA4 TYR 95 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.72 2jzaA4 ASP 96 H 0.00 0.18 0.23 -0.55 8.40 8.26 2jzaA4 ASP 96 HA 0.12 0.11 0.70 -0.75 4.63 4.80 2jzaA4 ASP 96 HB2 -0.29 -0.06 0.22 -0.04 2.71 2.54 2jzaA4 ASP 96 HB3 0.02 0.06 0.00 -0.04 2.70 2.74 2jzaA4 THR 97 H 0.18 0.20 0.29 -0.55 8.28 8.40 2jzaA4 THR 97 HA 0.35 0.45 1.16 -0.75 4.39 5.59 2jzaA4 THR 97 HB 0.10 -0.01 -0.07 -0.04 4.32 4.29 2jzaA4 THR 97 HG23 0.11 -0.01 -0.14 -0.04 1.22 1.13 2jzaA4 GLN 98 H 0.27 0.66 0.35 -0.55 8.47 9.21 2jzaA4 GLN 98 HA -0.01 0.11 0.65 -0.75 4.36 4.35 2jzaA4 GLN 98 HB2 -0.07 0.08 -0.17 -0.04 2.15 1.95 2jzaA4 GLN 98 HB3 -0.62 -0.04 -0.06 -0.04 2.02 1.26 2jzaA4 GLN 98 HG2 -0.23 0.02 -0.36 -0.04 2.40 1.80 2jzaA4 GLN 98 HG3 -0.13 0.01 0.07 -0.04 2.39 2.30 2jzaA4 GLN 98 HE21 -0.21 0.12 -0.11 -0.04 6.97 6.73 2jzaA4 GLN 98 HE22 -0.25 -0.01 -0.04 -0.04 7.69 7.35 2jzaA4 VAL 99 H -0.08 0.21 0.13 -0.55 8.24 7.95 2jzaA4 VAL 99 HA -0.06 0.45 1.04 -0.75 4.13 4.81 2jzaA4 VAL 99 HB -0.05 0.04 0.17 -0.04 2.12 2.24 2jzaA4 VAL 99 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.61 2jzaA4 VAL 99 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 2jzaA4 THR 100 H -0.10 0.38 0.17 -0.55 8.28 8.17 2jzaA4 THR 100 HA -0.14 0.21 0.71 -0.75 4.39 4.41 2jzaA4 THR 100 HB -0.13 -0.09 0.13 -0.04 4.32 4.19 2jzaA4 THR 100 HG23 -0.16 0.02 -0.07 -0.04 1.22 0.97 2jzaA4 ASN 101 H -0.07 0.08 0.09 -0.55 8.53 8.08 2jzaA4 ASN 101 HA -0.05 0.29 0.91 -0.75 4.76 5.16 2jzaA4 ASN 101 HB2 -0.04 -0.02 0.15 -0.04 2.88 2.93 2jzaA4 ASN 101 HB3 -0.03 0.05 0.17 -0.04 2.79 2.93 2jzaA4 ASN 101 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 2jzaA4 ASN 101 HD22 -0.05 0.04 -0.04 -0.04 7.74 7.65 2jzaA4 GLY 102 H -0.04 0.29 -0.28 -0.55 8.43 7.84 2jzaA4 GLY 102 HA2 -0.03 0.06 0.29 -0.51 4.01 3.83 2jzaA4 GLY 102 HA3 -0.02 0.16 0.55 -0.51 4.01 4.19 2jzaA4 ASN 103 H -0.04 -0.12 -0.53 -0.55 8.53 7.29 2jzaA4 ASN 103 HA -0.01 0.20 0.90 -0.75 4.76 5.09 2jzaA4 ASN 103 HB2 -0.01 0.09 -0.10 -0.04 2.88 2.82 2jzaA4 ASN 103 HB3 -0.02 0.09 -0.14 -0.04 2.79 2.68 2jzaA4 ASN 103 HD21 -0.01 0.07 -0.14 -0.04 7.03 6.91 2jzaA4 ASN 103 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.60 2jzaA4 VAL 104 H -0.00 0.82 0.29 -0.55 8.24 8.79 2jzaA4 VAL 104 HA 0.00 0.20 0.83 -0.75 4.13 4.42 2jzaA4 VAL 104 HB 0.01 -0.10 0.13 -0.04 2.12 2.11 2jzaA4 VAL 104 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.71 2jzaA4 VAL 104 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.63 2jzaA4 GLN 105 H 0.06 0.80 0.37 -0.55 8.47 9.14 2jzaA4 GLN 105 HA 0.13 0.36 1.00 -0.75 4.36 5.09 2jzaA4 GLN 105 HB2 0.20 -0.04 0.06 -0.04 2.15 2.33 2jzaA4 GLN 105 HB3 0.42 -0.01 -0.21 -0.04 2.02 2.18 2jzaA4 GLN 105 HG2 0.07 0.02 -0.35 -0.04 2.40 2.10 2jzaA4 GLN 105 HG3 -0.01 -0.05 -0.23 -0.04 2.39 2.06 2jzaA4 GLN 105 HE21 -0.05 0.04 -0.07 -0.04 6.97 6.85 2jzaA4 GLN 105 HE22 -0.00 -0.01 -0.13 -0.04 7.69 7.51 2jzaA4 ILE 106 H 0.12 0.67 0.32 -0.55 8.25 8.81 2jzaA4 ILE 106 HA 0.13 0.34 1.04 -0.75 4.18 4.94 2jzaA4 ILE 106 HB -0.04 -0.00 -0.06 -0.04 1.89 1.75 2jzaA4 ILE 106 HG12 -0.15 -0.04 -0.43 -0.04 1.49 0.83 2jzaA4 ILE 106 HG13 -0.23 0.00 -0.16 -0.04 1.21 0.79 2jzaA4 ILE 106 HG23 0.00 0.00 -0.20 -0.04 0.93 0.69 2jzaA4 ILE 106 HD13 -0.04 0.05 -0.00 -0.04 0.88 0.84 2jzaA4 SER 107 H -0.18 0.44 0.20 -0.55 8.46 8.37 2jzaA4 SER 107 HA -0.49 0.16 0.63 -0.75 4.49 4.03 2jzaA4 SER 107 HB2 -0.32 -0.16 0.30 -0.04 3.95 3.73 2jzaA4 SER 107 HB3 -0.53 -0.00 -0.00 -0.04 3.93 3.36 2jzaA4 ILE 108 H -0.15 0.58 0.26 -0.55 8.25 8.39 2jzaA4 ILE 108 HA -0.04 0.09 0.89 -0.75 4.18 4.36 2jzaA4 ILE 108 HB -0.07 0.05 0.21 -0.04 1.89 2.03 2jzaA4 ILE 108 HG12 -0.14 -0.00 -0.13 -0.04 1.49 1.17 2jzaA4 ILE 108 HG13 -0.13 -0.00 -0.04 -0.04 1.21 1.00 2jzaA4 ILE 108 HG23 -0.06 -0.00 -0.09 -0.04 0.93 0.74 2jzaA4 ILE 108 HD13 -0.37 0.01 -0.12 -0.04 0.88 0.36 2jzaA4 ALA 109 H 0.03 0.20 0.07 -0.55 8.40 8.15 2jzaA4 ALA 109 HA -0.05 0.10 0.67 -0.75 4.34 4.31 2jzaA4 ALA 109 HB3 -0.03 0.00 0.05 -0.04 1.41 1.38 2jzaA4 ASP 110 H -0.02 0.08 0.15 -0.55 8.40 8.07 2jzaA4 ASP 110 HA -0.01 0.10 0.53 -0.75 4.63 4.50 2jzaA4 ASP 110 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 2jzaA4 ASP 110 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2jzaA4 SER 111 H -0.00 0.12 0.02 -0.55 8.46 8.05 2jzaA4 SER 111 HA -0.00 0.14 0.64 -0.75 4.49 4.51 2jzaA4 SER 111 HB2 0.01 -0.08 0.12 -0.04 3.95 3.96 2jzaA4 SER 111 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2jzaA4 ASP 112 H 0.00 0.31 0.12 -0.55 8.40 8.29 2jzaA4 ASP 112 HA 0.00 0.08 0.32 -0.75 4.63 4.27 2jzaA4 ASP 112 HB2 -0.00 0.25 -0.16 -0.04 2.71 2.75 2jzaA4 ASP 112 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 2jzaA4 VAL 113 H 0.00 0.15 0.11 -0.55 8.24 7.95 2jzaA4 VAL 113 HA 0.00 0.04 0.31 -0.75 4.13 3.73 2jzaA4 VAL 113 HB 0.01 0.17 0.09 -0.04 2.12 2.34 2jzaA4 VAL 113 HG13 0.00 -0.00 0.04 -0.04 0.97 0.98 2jzaA4 VAL 113 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 2jzaA4 ALA 114 H -0.00 0.03 -0.11 -0.55 8.40 7.77 2jzaA4 ALA 114 HA -0.00 0.17 0.58 -0.75 4.34 4.34 2jzaA4 ALA 114 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.45 2jzaA4 VAL 115 H -0.00 0.45 0.22 -0.55 8.24 8.36 2jzaA4 VAL 115 HA -0.00 0.17 0.86 -0.75 4.13 4.40 2jzaA4 VAL 115 HB -0.00 -0.03 -0.00 -0.04 2.12 2.05 2jzaA4 VAL 115 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.67 2jzaA4 VAL 115 HG23 -0.00 0.06 -0.07 -0.04 0.95 0.90 2jzaA4 ASP 116 H -0.00 0.16 0.07 -0.55 8.40 8.09 2jzaA4 ASP 116 HA -0.01 0.25 0.92 -0.75 4.63 5.03 2jzaA4 ASP 116 HB2 -0.00 0.04 -0.06 -0.04 2.71 2.65 2jzaA4 ASP 116 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.73 2jzaA4 ASN 117 H -0.01 0.41 0.10 -0.55 8.53 8.49 2jzaA4 ASN 117 HA -0.01 0.06 0.52 -0.75 4.76 4.57 2jzaA4 ASN 117 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.84 2jzaA4 ASN 117 HB3 -0.01 0.02 -0.24 -0.04 2.79 2.52 2jzaA4 ASN 117 HD21 -0.01 -0.14 -0.25 -0.04 7.03 6.59 2jzaA4 ASN 117 HD22 -0.01 0.11 -0.03 -0.04 7.74 7.77 2jzaA4 SER 118 H -0.01 0.07 0.03 -0.55 8.46 8.00 2jzaA4 SER 118 HA -0.01 -0.05 0.35 -0.75 4.49 4.02 2jzaA4 SER 118 HB2 -0.02 0.25 0.04 -0.04 3.95 4.18 2jzaA4 SER 118 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.81 2jzaA4 GLN 119 H -0.00 0.02 0.04 -0.55 8.47 7.98 2jzaA4 GLN 119 HA 0.01 0.01 0.34 -0.75 4.36 3.97 2jzaA4 GLN 119 HB2 -0.01 0.21 0.02 -0.04 2.15 2.33 2jzaA4 GLN 119 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2jzaA4 GLN 119 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 2jzaA4 GLN 119 HG3 -0.01 -0.09 -0.21 -0.04 2.39 2.04 2jzaA4 GLN 119 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 2jzaA4 GLN 119 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 2jzaA4 PRO 120 HA 0.01 0.12 0.34 -0.51 4.44 4.40 2jzaA4 PRO 120 HB2 0.00 0.03 -0.13 -0.04 2.28 2.14 2jzaA4 PRO 120 HB3 0.00 0.02 -0.08 -0.04 2.02 1.91 2jzaA4 PRO 120 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2jzaA4 PRO 120 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 2jzaA4 PRO 120 HD2 0.02 0.09 0.16 -0.04 3.68 3.90 2jzaA4 PRO 120 HD3 0.00 -0.02 0.02 -0.04 3.65 3.61 2jzaA4 LEU 121 H 0.02 0.12 0.02 -0.55 8.37 7.99 2jzaA4 LEU 121 HA 0.17 0.24 0.94 -0.75 4.35 4.95 2jzaA4 LEU 121 HB2 0.04 -0.06 0.17 -0.04 1.64 1.75 2jzaA4 LEU 121 HB3 0.11 0.05 0.04 -0.04 1.64 1.80 2jzaA4 LEU 121 HG 0.03 0.08 -0.19 -0.04 1.64 1.52 2jzaA4 LEU 121 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 2jzaA4 LEU 121 HD23 0.03 0.05 -0.14 -0.04 0.89 0.79 2jzaA4 PRO 122 HA -0.05 0.07 0.58 -0.51 4.44 4.53 2jzaA4 PRO 122 HB2 -0.17 -0.10 0.07 -0.04 2.28 2.04 2jzaA4 PRO 122 HB3 -0.10 -0.00 0.07 -0.04 2.02 1.95 2jzaA4 PRO 122 HG2 -0.60 0.24 -0.05 -0.04 2.03 1.57 2jzaA4 PRO 122 HG3 -0.18 -0.01 0.01 -0.04 2.03 1.81 2jzaA4 PRO 122 HD2 -0.00 0.17 0.13 -0.04 3.68 3.94 2jzaA4 PRO 122 HD3 -0.03 0.08 -0.28 -0.04 3.65 3.38 2jzaA4 LEU 123 H -0.08 0.06 0.12 -0.55 8.37 7.94 2jzaA4 LEU 123 HA -0.01 0.13 0.43 -0.75 4.35 4.15 2jzaA4 LEU 123 HB2 -0.03 0.01 0.12 -0.04 1.64 1.71 2jzaA4 LEU 123 HB3 -0.05 -0.08 0.15 -0.04 1.64 1.63 2jzaA4 LEU 123 HG -0.02 0.01 -0.22 -0.04 1.64 1.36 2jzaA4 LEU 123 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2jzaA4 LEU 123 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 2jzaA4 GLU 124 H -0.13 -0.00 -0.02 -0.55 8.60 7.90 2jzaA4 GLU 124 HA -0.05 0.14 0.57 -0.75 4.29 4.20 2jzaA4 GLU 124 HB2 -0.07 0.02 -0.06 -0.04 2.09 1.94 2jzaA4 GLU 124 HB3 -0.06 0.01 0.02 -0.04 1.99 1.91 2jzaA4 GLU 124 HG2 -0.10 -0.08 0.10 -0.04 2.34 2.22 2jzaA4 GLU 124 HG3 -0.13 0.02 0.01 -0.04 2.34 2.20 2jzaA4 HIS 125 H 0.02 0.24 0.15 -0.55 8.41 8.27 2jzaA4 HIS 125 HA -0.06 0.11 0.61 -0.75 4.63 4.54 2jzaA4 HIS 125 HB2 -0.25 -0.01 0.08 -0.04 3.26 3.04 2jzaA4 HIS 125 HB3 -0.50 -0.01 -0.07 -0.04 3.20 2.58 2jzaA4 HIS 125 HD2 -0.11 -0.06 0.00 -0.04 6.97 6.75 2jzaA4 HIS 125 HE1 -0.05 0.06 -0.08 -0.04 7.75 7.63 2jzaA4 HIS 126 H 0.14 0.18 -0.01 -0.55 8.41 8.18 2jzaA4 HIS 126 HA 0.05 0.14 0.56 -0.75 4.63 4.63 2jzaA4 HIS 126 HB2 0.02 -0.02 0.09 -0.04 3.26 3.31 2jzaA4 HIS 126 HB3 0.06 0.00 0.21 -0.04 3.20 3.43 2jzaA4 HIS 126 HD2 0.04 0.12 -0.10 -0.04 6.97 7.00 2jzaA4 HIS 126 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2jzaA4 HIS 127 H 0.21 0.61 0.13 -0.55 8.41 8.82 2jzaA4 HIS 127 HA 0.02 0.17 0.86 -0.75 4.63 4.92 2jzaA4 HIS 127 HB2 0.06 0.06 0.04 -0.04 3.26 3.38 2jzaA4 HIS 127 HB3 0.03 -0.04 -0.03 -0.04 3.20 3.11 2jzaA4 HIS 127 HD2 0.04 0.12 -0.33 -0.04 6.97 6.75 2jzaA4 HIS 127 HE1 -0.09 0.02 -0.04 -0.04 7.75 7.60 2jzaA4 HIS 128 H 0.04 0.20 0.05 -0.55 8.41 8.15 2jzaA4 HIS 128 HA 0.03 0.12 0.77 -0.75 4.63 4.79 2jzaA4 HIS 128 HB2 -0.02 0.05 -0.23 -0.04 3.26 3.02 2jzaA4 HIS 128 HB3 -0.13 -0.03 0.04 -0.04 3.20 3.04 2jzaA4 HIS 128 HD2 0.03 -0.01 0.07 -0.04 6.97 7.02 2jzaA4 HIS 128 HE1 0.07 -0.05 -0.06 -0.04 7.75 7.67 2jzaA4 HIS 129 H -0.10 0.16 0.09 -0.55 8.41 8.02 2jzaA4 HIS 129 HA -0.27 0.09 0.68 -0.75 4.63 4.38 2jzaA4 HIS 129 HB2 -0.09 0.00 0.06 -0.04 3.26 3.19 2jzaA4 HIS 129 HB3 -0.13 0.06 0.05 -0.04 3.20 3.13 2jzaA4 HIS 129 HD2 -0.06 0.02 0.01 -0.04 6.97 6.90 2jzaA4 HIS 129 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2jzaA4 HIS 130 H -0.67 0.11 0.08 -0.55 8.41 7.38 2jzaA4 HIS 130 HA -0.18 0.26 0.71 -0.75 4.63 4.66 2jzaA4 HIS 130 HB2 -0.22 -0.00 0.10 -0.04 3.26 3.10 2jzaA4 HIS 130 HB3 -0.10 0.02 0.07 -0.04 3.20 3.15 2jzaA4 HIS 130 HD2 -0.12 -0.01 0.01 -0.04 6.97 6.81 2jzaA4 HIS 130 HE1 0.09 -0.01 -0.06 -0.04 7.75 7.74