============================================================================= 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 -17.883 -3.877 3.454 -99.200 -91.000 TRP6 4 1.020 -16.754 -1.811 3.456 -99.200 -91.000 PHE 31 1.000 -0.034 4.094 2.463 -99.200 -91.000 TYR 40 0.840 -5.224 6.474 6.615 -99.200 -91.000 PHE 48 1.000 12.125 0.353 -12.202 -99.200 -91.000 HIS 62 0.900 2.358 18.774 2.692 -99.200 -91.000 TRP 67 1.040 -0.877 15.219 3.670 -99.200 -91.000 TRP6 67 1.020 -1.199 16.195 1.548 -99.200 -91.000 HIS 76 0.900 5.118 15.811 0.634 -99.200 -91.000 PHE 77 1.000 1.675 9.472 -4.081 -99.200 -91.000 TYR 80 0.840 -10.709 7.892 3.595 -99.200 -91.000 PHE 83 1.000 -4.359 16.231 -2.650 -99.200 -91.000 TYR 90 0.840 2.830 7.683 -9.632 -99.200 -91.000 TYR 95 0.840 -10.664 0.443 -4.807 -99.200 -91.000 HIS 125 0.900 24.136 -11.848 -7.622 -99.200 -91.000 HIS 126 0.900 26.888 -19.169 -10.091 -99.200 -91.000 HIS 127 0.900 30.632 -20.600 -3.315 -99.200 -91.000 HIS 128 0.900 30.626 -15.582 -9.490 -99.200 -91.000 HIS 129 0.900 39.137 -17.917 -5.212 -99.200 -91.000 HIS 130 0.900 35.196 -23.090 -2.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzaA1 MET 1 HA 0.07 -0.17 0.16 -0.75 4.52 3.83 2jzaA1 MET 1 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.06 2jzaA1 MET 1 HB3 0.03 0.01 0.09 -0.04 2.03 2.12 2jzaA1 MET 1 HG2 0.14 0.03 -0.32 -0.04 2.63 2.44 2jzaA1 MET 1 HG3 0.17 0.00 -0.05 -0.04 2.56 2.64 2jzaA1 MET 1 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 2jzaA1 SER 2 H 0.63 -0.02 0.04 -0.55 8.46 8.57 2jzaA1 SER 2 HA 0.12 0.30 0.98 -0.75 4.49 5.12 2jzaA1 SER 2 HB2 0.15 0.08 -0.03 -0.04 3.95 4.11 2jzaA1 SER 2 HB3 0.21 -0.16 0.16 -0.04 3.93 4.11 2jzaA1 GLN 3 H 0.10 0.10 0.10 -0.55 8.47 8.23 2jzaA1 GLN 3 HA -0.04 0.28 0.76 -0.75 4.36 4.60 2jzaA1 GLN 3 HB2 -0.20 0.04 0.16 -0.04 2.15 2.11 2jzaA1 GLN 3 HB3 -0.10 0.05 0.01 -0.04 2.02 1.94 2jzaA1 GLN 3 HG2 -0.20 -0.05 0.04 -0.04 2.40 2.15 2jzaA1 GLN 3 HG3 -0.72 -0.04 -0.12 -0.04 2.39 1.47 2jzaA1 GLN 3 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 2jzaA1 GLN 3 HE22 -0.08 0.03 -0.03 -0.04 7.69 7.57 2jzaA1 TRP 4 H 0.29 0.07 -0.50 -0.55 7.97 7.28 2jzaA1 TRP 4 HA -0.01 0.36 0.66 -0.75 4.62 4.88 2jzaA1 TRP 4 HB2 -0.00 -0.01 0.00 -0.04 3.23 3.18 2jzaA1 TRP 4 HB3 0.00 0.02 -0.23 -0.04 3.23 2.98 2jzaA1 TRP 4 HD1 0.00 -0.58 0.08 -0.04 7.22 6.68 2jzaA1 TRP 4 HE1 0.01 0.05 -0.04 -0.04 10.20 10.18 2jzaA1 TRP 4 HE3 0.02 0.02 -0.54 -0.04 7.59 7.04 2jzaA1 TRP 4 HZ2 0.02 0.02 -0.08 -0.04 7.44 7.37 2jzaA1 TRP 4 HZ3 0.04 0.03 -0.66 -0.04 7.13 6.51 2jzaA1 TRP 4 HH2 0.04 0.00 -0.17 -0.04 7.19 7.03 2jzaA1 THR 5 H 0.06 0.57 0.33 -0.55 8.28 8.69 2jzaA1 THR 5 HA 0.06 0.15 0.77 -0.75 4.39 4.62 2jzaA1 THR 5 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 2jzaA1 THR 5 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 2jzaA1 THR 6 H 0.04 0.15 0.12 -0.55 8.28 8.04 2jzaA1 THR 6 HA 0.05 0.08 0.45 -0.75 4.39 4.23 2jzaA1 THR 6 HB 0.02 0.03 0.00 -0.04 4.32 4.33 2jzaA1 THR 6 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 2jzaA1 VAL 7 H 0.04 0.70 0.39 -0.55 8.24 8.82 2jzaA1 VAL 7 HA 0.01 0.11 0.71 -0.75 4.13 4.21 2jzaA1 VAL 7 HB 0.03 -0.08 0.17 -0.04 2.12 2.20 2jzaA1 VAL 7 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 2jzaA1 VAL 7 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2jzaA1 CYS 8 H 0.02 0.22 0.21 -0.55 8.50 8.40 2jzaA1 CYS 8 HA 0.01 0.15 0.53 -0.75 4.58 4.51 2jzaA1 CYS 8 HB2 0.01 0.02 -0.11 -0.04 2.97 2.84 2jzaA1 CYS 8 HB3 0.00 -0.06 0.11 -0.04 2.97 2.98 2jzaA1 LYS 9 H 0.00 0.15 0.13 -0.55 8.42 8.16 2jzaA1 LYS 9 HA 0.00 0.14 0.78 -0.75 4.32 4.48 2jzaA1 LYS 9 HB2 0.00 -0.09 0.11 -0.04 1.87 1.85 2jzaA1 LYS 9 HB3 0.00 0.03 0.15 -0.04 1.79 1.92 2jzaA1 LYS 9 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 2jzaA1 LYS 9 HG3 0.00 0.00 0.08 -0.04 1.46 1.51 2jzaA1 LYS 9 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2jzaA1 LYS 9 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 2jzaA1 LYS 9 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2jzaA1 LYS 9 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2jzaA1 LEU 10 H 0.00 0.67 0.42 -0.55 8.37 8.92 2jzaA1 LEU 10 HA 0.01 0.10 0.39 -0.75 4.35 4.09 2jzaA1 LEU 10 HB2 -0.00 -0.07 0.00 -0.04 1.64 1.53 2jzaA1 LEU 10 HB3 -0.00 -0.02 0.15 -0.04 1.64 1.73 2jzaA1 LEU 10 HG 0.00 0.08 -0.20 -0.04 1.64 1.49 2jzaA1 LEU 10 HD13 0.00 0.06 -0.00 -0.04 0.93 0.96 2jzaA1 LEU 10 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 2jzaA1 ASP 11 H 0.00 0.03 -0.10 -0.55 8.40 7.79 2jzaA1 ASP 11 HA 0.00 0.20 0.28 -0.75 4.63 4.36 2jzaA1 ASP 11 HB2 0.00 -0.00 0.08 -0.04 2.71 2.74 2jzaA1 ASP 11 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 2jzaA1 ASP 12 H 0.00 -0.03 -0.36 -0.55 8.40 7.46 2jzaA1 ASP 12 HA 0.00 0.08 0.38 -0.75 4.63 4.34 2jzaA1 ASP 12 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 2jzaA1 ASP 12 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2jzaA1 ILE 13 H 0.01 0.18 -0.78 -0.55 8.25 7.10 2jzaA1 ILE 13 HA 0.00 -0.01 0.70 -0.75 4.18 4.12 2jzaA1 ILE 13 HB 0.02 0.17 0.09 -0.04 1.89 2.12 2jzaA1 ILE 13 HG12 0.01 0.23 -0.05 -0.04 1.49 1.64 2jzaA1 ILE 13 HG13 0.01 -0.08 -0.10 -0.04 1.21 1.00 2jzaA1 ILE 13 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 2jzaA1 ILE 13 HD13 -0.00 -0.03 -0.13 -0.04 0.88 0.67 2jzaA1 LEU 14 H 0.00 0.06 0.07 -0.55 8.37 7.96 2jzaA1 LEU 14 HA 0.01 0.12 0.40 -0.75 4.35 4.12 2jzaA1 LEU 14 HB2 0.01 -0.09 0.04 -0.04 1.64 1.55 2jzaA1 LEU 14 HB3 0.01 0.09 -0.03 -0.04 1.64 1.66 2jzaA1 LEU 14 HG 0.00 0.04 0.03 -0.04 1.64 1.67 2jzaA1 LEU 14 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 2jzaA1 LEU 14 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2jzaA1 PRO 15 HA 0.04 0.09 0.23 -0.51 4.44 4.29 2jzaA1 PRO 15 HB2 0.03 -0.01 0.00 -0.04 2.28 2.25 2jzaA1 PRO 15 HB3 0.03 -0.09 -0.17 -0.04 2.02 1.75 2jzaA1 PRO 15 HG2 0.02 -0.05 0.04 -0.04 2.03 2.00 2jzaA1 PRO 15 HG3 0.02 0.08 -0.03 -0.04 2.03 2.06 2jzaA1 PRO 15 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 2jzaA1 PRO 15 HD3 0.02 0.26 0.22 -0.04 3.65 4.11 2jzaA1 GLY 16 H 0.06 0.62 0.31 -0.55 8.43 8.88 2jzaA1 GLY 16 HA2 0.07 -0.04 0.47 -0.51 4.01 4.00 2jzaA1 GLY 16 HA3 0.04 0.01 0.65 -0.51 4.01 4.20 2jzaA1 THR 17 H 0.05 0.34 0.24 -0.55 8.28 8.36 2jzaA1 THR 17 HA 0.01 0.15 0.81 -0.75 4.39 4.61 2jzaA1 THR 17 HB 0.00 0.03 -0.06 -0.04 4.32 4.25 2jzaA1 THR 17 HG23 -0.01 -0.09 0.06 -0.04 1.22 1.13 2jzaA1 GLY 18 H -0.05 0.15 0.07 -0.55 8.43 8.05 2jzaA1 GLY 18 HA2 -0.07 0.10 0.48 -0.51 4.01 4.01 2jzaA1 GLY 18 HA3 -0.20 0.07 0.32 -0.51 4.01 3.68 2jzaA1 VAL 19 H -0.07 0.24 0.21 -0.55 8.24 8.07 2jzaA1 VAL 19 HA -0.09 0.14 1.00 -0.75 4.13 4.42 2jzaA1 VAL 19 HB -0.04 0.01 0.15 -0.04 2.12 2.20 2jzaA1 VAL 19 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 2jzaA1 VAL 19 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.83 2jzaA1 CYS 20 H -0.06 0.01 0.20 -0.55 8.50 8.10 2jzaA1 CYS 20 HA -0.05 0.35 0.69 -0.75 4.58 4.81 2jzaA1 CYS 20 HB2 -0.03 0.05 -0.17 -0.04 2.97 2.78 2jzaA1 CYS 20 HB3 -0.05 -0.06 -0.15 -0.04 2.97 2.67 2jzaA1 ALA 21 H -0.02 0.64 0.35 -0.55 8.40 8.81 2jzaA1 ALA 21 HA -0.02 0.16 0.77 -0.75 4.34 4.50 2jzaA1 ALA 21 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 2jzaA1 LEU 22 H -0.02 0.19 0.06 -0.55 8.37 8.05 2jzaA1 LEU 22 HA -0.02 0.07 0.50 -0.75 4.35 4.14 2jzaA1 LEU 22 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.64 2jzaA1 LEU 22 HB3 -0.02 0.01 0.16 -0.04 1.64 1.75 2jzaA1 LEU 22 HG -0.02 0.01 -0.08 -0.04 1.64 1.51 2jzaA1 LEU 22 HD13 -0.02 0.01 -0.43 -0.04 0.93 0.45 2jzaA1 LEU 22 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.59 2jzaA1 VAL 23 H -0.03 0.55 0.23 -0.55 8.24 8.44 2jzaA1 VAL 23 HA -0.03 0.15 0.75 -0.75 4.13 4.25 2jzaA1 VAL 23 HB -0.06 0.05 0.20 -0.04 2.12 2.27 2jzaA1 VAL 23 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 2jzaA1 VAL 23 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.86 2jzaA1 GLU 24 H -0.03 0.33 0.03 -0.55 8.60 8.38 2jzaA1 GLU 24 HA -0.03 0.06 0.35 -0.75 4.29 3.92 2jzaA1 GLU 24 HB2 -0.06 0.04 0.02 -0.04 2.09 2.05 2jzaA1 GLU 24 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 2jzaA1 GLU 24 HG2 -0.04 -0.04 -0.21 -0.04 2.34 2.02 2jzaA1 GLU 24 HG3 -0.04 0.02 -0.06 -0.04 2.34 2.22 2jzaA1 GLN 25 H -0.06 0.37 0.49 -0.55 8.47 8.72 2jzaA1 GLN 25 HA -0.03 0.22 0.86 -0.75 4.36 4.65 2jzaA1 GLN 25 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.08 2jzaA1 GLN 25 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.89 2jzaA1 GLN 25 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.28 2jzaA1 GLN 25 HG3 -0.03 0.10 -0.09 -0.04 2.39 2.33 2jzaA1 GLN 25 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 2jzaA1 GLN 25 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.59 2jzaA1 GLN 26 H -0.06 0.49 0.16 -0.55 8.47 8.50 2jzaA1 GLN 26 HA -0.03 0.19 0.93 -0.75 4.36 4.70 2jzaA1 GLN 26 HB2 -0.13 0.01 0.01 -0.04 2.15 2.00 2jzaA1 GLN 26 HB3 -0.04 0.07 -0.01 -0.04 2.02 2.00 2jzaA1 GLN 26 HG2 -0.02 0.16 -0.11 -0.04 2.40 2.38 2jzaA1 GLN 26 HG3 -0.07 -0.13 -0.34 -0.04 2.39 1.81 2jzaA1 GLN 26 HE21 -0.33 0.04 -0.09 -0.04 6.97 6.55 2jzaA1 GLN 26 HE22 -0.65 0.07 -0.12 -0.04 7.69 6.96 2jzaA1 GLN 27 H -0.02 0.15 0.12 -0.55 8.47 8.18 2jzaA1 GLN 27 HA -0.02 0.26 0.85 -0.75 4.36 4.69 2jzaA1 GLN 27 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.12 2jzaA1 GLN 27 HB3 -0.02 -0.03 -0.15 -0.04 2.02 1.78 2jzaA1 GLN 27 HG2 -0.02 -0.00 -0.20 -0.04 2.40 2.14 2jzaA1 GLN 27 HG3 -0.01 0.01 -0.08 -0.04 2.39 2.27 2jzaA1 GLN 27 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 2jzaA1 GLN 27 HE22 -0.01 0.23 0.02 -0.04 7.69 7.89 2jzaA1 ILE 28 H -0.02 0.58 0.33 -0.55 8.25 8.59 2jzaA1 ILE 28 HA 0.02 0.17 0.81 -0.75 4.18 4.42 2jzaA1 ILE 28 HB -0.01 -0.01 0.01 -0.04 1.89 1.84 2jzaA1 ILE 28 HG12 -0.00 0.01 -0.32 -0.04 1.49 1.13 2jzaA1 ILE 28 HG13 -0.05 0.01 -0.58 -0.04 1.21 0.54 2jzaA1 ILE 28 HG23 0.06 0.00 -0.43 -0.04 0.93 0.52 2jzaA1 ILE 28 HD13 -0.11 0.00 -0.16 -0.04 0.88 0.58 2jzaA1 ALA 29 H 0.01 0.72 0.31 -0.55 8.40 8.89 2jzaA1 ALA 29 HA -0.08 0.32 0.77 -0.75 4.34 4.59 2jzaA1 ALA 29 HB3 -0.19 -0.01 -0.10 -0.04 1.41 1.06 2jzaA1 VAL 30 H -0.10 0.33 0.08 -0.55 8.24 8.00 2jzaA1 VAL 30 HA 0.10 0.25 0.88 -0.75 4.13 4.61 2jzaA1 VAL 30 HB -0.00 -0.02 0.13 -0.04 2.12 2.18 2jzaA1 VAL 30 HG13 0.06 -0.00 -0.31 -0.04 0.97 0.68 2jzaA1 VAL 30 HG23 0.03 0.00 -0.20 -0.04 0.95 0.73 2jzaA1 PHE 31 H 0.40 0.81 0.26 -0.55 8.34 9.25 2jzaA1 PHE 31 HA 0.06 0.19 0.57 -0.75 4.62 4.69 2jzaA1 PHE 31 HB2 0.23 -0.12 0.21 -0.04 3.15 3.44 2jzaA1 PHE 31 HB3 0.10 0.02 -0.06 -0.04 3.06 3.08 2jzaA1 PHE 31 HD2 0.06 0.23 0.03 -0.04 7.28 7.55 2jzaA1 PHE 31 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.26 2jzaA1 PHE 31 HZ -0.13 -0.02 -0.15 -0.04 7.32 6.98 2jzaA1 ARG 32 H 0.12 0.90 0.37 -0.55 8.46 9.30 2jzaA1 ARG 32 HA 0.14 0.15 1.00 -0.75 4.34 4.87 2jzaA1 ARG 32 HB2 0.06 -0.04 -0.10 -0.04 1.90 1.78 2jzaA1 ARG 32 HB3 0.06 0.06 0.03 -0.04 1.80 1.91 2jzaA1 ARG 32 HG2 0.05 0.03 -0.21 -0.04 1.67 1.50 2jzaA1 ARG 32 HG3 0.05 -0.06 -0.06 -0.04 1.67 1.56 2jzaA1 ARG 32 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.08 2jzaA1 ARG 32 HD3 0.03 0.05 -0.28 -0.04 3.22 2.98 2jzaA1 PRO 33 HA 0.12 0.10 0.50 -0.51 4.44 4.65 2jzaA1 PRO 33 HB2 0.11 -0.03 0.06 -0.04 2.28 2.39 2jzaA1 PRO 33 HB3 0.12 0.02 0.03 -0.04 2.02 2.15 2jzaA1 PRO 33 HG2 0.27 0.05 0.05 -0.04 2.03 2.36 2jzaA1 PRO 33 HG3 0.28 -0.00 -0.05 -0.04 2.03 2.22 2jzaA1 PRO 33 HD2 0.12 0.16 0.21 -0.04 3.68 4.13 2jzaA1 PRO 33 HD3 0.26 0.30 0.01 -0.04 3.65 4.18 2jzaA1 ARG 34 H 0.07 0.18 0.05 -0.55 8.46 8.20 2jzaA1 ARG 34 HA 0.04 0.28 0.88 -0.75 4.34 4.78 2jzaA1 ARG 34 HB2 0.04 -0.03 0.05 -0.04 1.90 1.91 2jzaA1 ARG 34 HB3 0.03 -0.10 0.16 -0.04 1.80 1.85 2jzaA1 ARG 34 HG2 0.04 0.09 -0.04 -0.04 1.67 1.72 2jzaA1 ARG 34 HG3 0.06 -0.04 -0.27 -0.04 1.67 1.38 2jzaA1 ARG 34 HD2 0.04 0.04 -0.03 -0.04 3.22 3.22 2jzaA1 ARG 34 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2jzaA1 ASN 35 H 0.02 0.14 0.12 -0.55 8.53 8.27 2jzaA1 ASN 35 HA 0.02 0.25 0.53 -0.75 4.76 4.81 2jzaA1 ASN 35 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 2jzaA1 ASN 35 HB3 0.01 -0.05 0.07 -0.04 2.79 2.78 2jzaA1 ASN 35 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 2jzaA1 ASN 35 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2jzaA1 ASP 36 H 0.02 -0.11 -0.86 -0.55 8.40 6.90 2jzaA1 ASP 36 HA -0.00 0.11 0.46 -0.75 4.63 4.44 2jzaA1 ASP 36 HB2 0.01 -0.00 0.03 -0.04 2.71 2.71 2jzaA1 ASP 36 HB3 0.00 0.11 -0.06 -0.04 2.70 2.72 2jzaA1 GLU 37 H -0.02 0.07 0.12 -0.55 8.60 8.22 2jzaA1 GLU 37 HA -0.01 0.23 0.61 -0.75 4.29 4.37 2jzaA1 GLU 37 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.04 2jzaA1 GLU 37 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 2jzaA1 GLU 37 HG2 -0.02 0.06 -0.07 -0.04 2.34 2.27 2jzaA1 GLU 37 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2jzaA1 GLN 38 H -0.04 -0.07 -0.06 -0.55 8.47 7.76 2jzaA1 GLN 38 HA -0.12 0.08 0.51 -0.75 4.36 4.08 2jzaA1 GLN 38 HB2 -0.07 -0.05 0.16 -0.04 2.15 2.14 2jzaA1 GLN 38 HB3 -0.19 0.07 0.03 -0.04 2.02 1.90 2jzaA1 GLN 38 HG2 -0.09 0.05 0.01 -0.04 2.40 2.33 2jzaA1 GLN 38 HG3 -0.06 -0.10 0.06 -0.04 2.39 2.25 2jzaA1 GLN 38 HE21 -0.03 -0.06 0.04 -0.04 6.97 6.88 2jzaA1 GLN 38 HE22 -0.03 0.02 0.02 -0.04 7.69 7.65 2jzaA1 VAL 39 H -0.11 0.20 0.23 -0.55 8.24 8.00 2jzaA1 VAL 39 HA -0.03 0.23 0.90 -0.75 4.13 4.47 2jzaA1 VAL 39 HB 0.09 0.09 -0.06 -0.04 2.12 2.20 2jzaA1 VAL 39 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 2jzaA1 VAL 39 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 2jzaA1 TYR 40 H 0.27 0.72 0.16 -0.55 8.29 8.89 2jzaA1 TYR 40 HA 0.16 0.17 0.92 -0.75 4.56 5.05 2jzaA1 TYR 40 HB2 0.16 -0.02 0.17 -0.04 3.06 3.33 2jzaA1 TYR 40 HB3 0.07 0.07 -0.08 -0.04 2.98 3.00 2jzaA1 TYR 40 HD2 0.14 0.09 -0.16 -0.04 7.15 7.18 2jzaA1 TYR 40 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.73 2jzaA1 ALA 41 H 0.19 0.22 -0.03 -0.55 8.40 8.23 2jzaA1 ALA 41 HA 0.18 0.40 1.03 -0.75 4.34 5.19 2jzaA1 ALA 41 HB3 0.11 -0.01 -0.08 -0.04 1.41 1.38 2jzaA1 ILE 42 H 0.23 0.58 0.26 -0.55 8.25 8.77 2jzaA1 ILE 42 HA 0.19 0.12 0.98 -0.75 4.18 4.71 2jzaA1 ILE 42 HB 0.07 0.29 0.18 -0.04 1.89 2.39 2jzaA1 ILE 42 HG12 0.39 0.02 -0.10 -0.04 1.49 1.75 2jzaA1 ILE 42 HG13 0.22 -0.13 -0.40 -0.04 1.21 0.86 2jzaA1 ILE 42 HG23 0.12 -0.01 -0.22 -0.04 0.93 0.78 2jzaA1 ILE 42 HD13 -0.02 0.08 -0.17 -0.04 0.88 0.73 2jzaA1 SER 43 H 0.13 0.64 0.27 -0.55 8.46 8.96 2jzaA1 SER 43 HA 0.05 0.13 0.85 -0.75 4.49 4.76 2jzaA1 SER 43 HB2 0.10 -0.06 0.36 -0.04 3.95 4.30 2jzaA1 SER 43 HB3 0.06 0.00 0.18 -0.04 3.93 4.13 2jzaA1 ASN 44 H 0.01 0.28 -0.02 -0.55 8.53 8.26 2jzaA1 ASN 44 HA -0.12 0.21 0.85 -0.75 4.76 4.94 2jzaA1 ASN 44 HB2 0.04 0.06 -0.22 -0.04 2.88 2.72 2jzaA1 ASN 44 HB3 0.06 -0.02 0.01 -0.04 2.79 2.80 2jzaA1 ASN 44 HD21 0.52 0.00 -0.27 -0.04 7.03 7.24 2jzaA1 ASN 44 HD22 -0.22 0.16 -0.29 -0.04 7.74 7.35 2jzaA1 ILE 45 H -0.07 0.31 -0.08 -0.55 8.25 7.86 2jzaA1 ILE 45 HA -0.03 0.15 0.80 -0.75 4.18 4.35 2jzaA1 ILE 45 HB -0.01 0.04 -0.11 -0.04 1.89 1.77 2jzaA1 ILE 45 HG12 -0.02 -0.08 -0.39 -0.04 1.49 0.96 2jzaA1 ILE 45 HG13 -0.01 0.05 -0.24 -0.04 1.21 0.96 2jzaA1 ILE 45 HG23 -0.00 0.02 -0.36 -0.04 0.93 0.55 2jzaA1 ILE 45 HD13 -0.04 0.05 -0.46 -0.04 0.88 0.38 2jzaA1 ASP 46 H 0.02 0.34 0.23 -0.55 8.40 8.45 2jzaA1 ASP 46 HA 0.16 0.32 0.89 -0.75 4.63 5.25 2jzaA1 ASP 46 HB2 0.11 0.00 0.08 -0.04 2.71 2.86 2jzaA1 ASP 46 HB3 0.11 -0.10 0.21 -0.04 2.70 2.88 2jzaA1 PRO 47 HA 0.07 0.10 0.28 -0.51 4.44 4.38 2jzaA1 PRO 47 HB2 0.13 0.05 -0.02 -0.04 2.28 2.41 2jzaA1 PRO 47 HB3 0.09 0.07 0.10 -0.04 2.02 2.24 2jzaA1 PRO 47 HG2 0.18 0.08 0.08 -0.04 2.03 2.32 2jzaA1 PRO 47 HG3 0.11 0.10 0.08 -0.04 2.03 2.27 2jzaA1 PRO 47 HD2 0.22 0.08 0.20 -0.04 3.68 4.14 2jzaA1 PRO 47 HD3 0.20 0.32 0.36 -0.04 3.65 4.49 2jzaA1 PHE 48 H 0.22 -0.00 -0.55 -0.55 8.34 7.46 2jzaA1 PHE 48 HA 0.02 0.24 0.73 -0.75 4.62 4.87 2jzaA1 PHE 48 HB2 0.03 0.01 0.01 -0.04 3.15 3.15 2jzaA1 PHE 48 HB3 0.03 -0.05 -0.01 -0.04 3.06 2.98 2jzaA1 PHE 48 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.20 2jzaA1 PHE 48 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 2jzaA1 PHE 48 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2jzaA1 ALA 49 H 0.08 0.23 -0.09 -0.55 8.40 8.08 2jzaA1 ALA 49 HA -0.10 0.30 0.91 -0.75 4.34 4.69 2jzaA1 ALA 49 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 2jzaA1 GLN 50 H 0.02 0.47 0.23 -0.55 8.47 8.64 2jzaA1 GLN 50 HA 0.00 0.02 0.24 -0.75 4.36 3.87 2jzaA1 GLN 50 HB2 -0.03 0.27 0.05 -0.04 2.15 2.39 2jzaA1 GLN 50 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.07 2jzaA1 GLN 50 HG2 -0.04 -0.01 -0.48 -0.04 2.40 1.83 2jzaA1 GLN 50 HG3 -0.03 0.01 -0.13 -0.04 2.39 2.20 2jzaA1 GLN 50 HE21 -0.01 0.11 -0.08 -0.04 6.97 6.95 2jzaA1 GLN 50 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2jzaA1 ALA 51 H 0.00 -0.01 -0.34 -0.55 8.40 7.51 2jzaA1 ALA 51 HA -0.02 0.24 0.83 -0.75 4.34 4.64 2jzaA1 ALA 51 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 2jzaA1 SER 52 H -0.05 0.19 0.14 -0.55 8.46 8.20 2jzaA1 SER 52 HA -0.08 0.28 0.54 -0.75 4.49 4.48 2jzaA1 SER 52 HB2 -0.21 0.07 0.11 -0.04 3.95 3.88 2jzaA1 SER 52 HB3 -0.12 0.00 -0.05 -0.04 3.93 3.72 2jzaA1 VAL 53 H -0.01 0.47 -0.42 -0.55 8.24 7.72 2jzaA1 VAL 53 HA -0.00 0.19 0.38 -0.75 4.13 3.95 2jzaA1 VAL 53 HB 0.04 0.07 0.06 -0.04 2.12 2.25 2jzaA1 VAL 53 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 2jzaA1 VAL 53 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 2jzaA1 LEU 54 H -0.02 0.11 -0.23 -0.55 8.37 7.68 2jzaA1 LEU 54 HA 0.04 0.09 0.54 -0.75 4.35 4.27 2jzaA1 LEU 54 HB2 -0.11 0.11 -0.22 -0.04 1.64 1.38 2jzaA1 LEU 54 HB3 -0.22 0.05 -0.03 -0.04 1.64 1.40 2jzaA1 LEU 54 HG 0.06 -0.12 -0.09 -0.04 1.64 1.44 2jzaA1 LEU 54 HD13 0.05 0.02 -0.26 -0.04 0.93 0.71 2jzaA1 LEU 54 HD23 0.18 0.01 -0.05 -0.04 0.89 0.98 2jzaA1 SER 55 H -0.08 0.24 -0.64 -0.55 8.46 7.43 2jzaA1 SER 55 HA 0.10 0.15 0.65 -0.75 4.49 4.64 2jzaA1 SER 55 HB2 -0.36 0.22 0.01 -0.04 3.95 3.78 2jzaA1 SER 55 HB3 -1.29 -0.02 -0.09 -0.04 3.93 2.49 2jzaA1 ARG 56 H -0.03 0.08 -0.18 -0.55 8.46 7.78 2jzaA1 ARG 56 HA -0.01 0.19 0.65 -0.75 4.34 4.42 2jzaA1 ARG 56 HB2 -0.04 0.03 0.12 -0.04 1.90 1.97 2jzaA1 ARG 56 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 2jzaA1 ARG 56 HG2 0.01 0.04 0.21 -0.04 1.67 1.89 2jzaA1 ARG 56 HG3 -0.01 0.01 0.14 -0.04 1.67 1.76 2jzaA1 ARG 56 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.15 2jzaA1 ARG 56 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 2jzaA1 GLY 57 H 0.08 -0.02 -0.97 -0.55 8.43 6.97 2jzaA1 GLY 57 HA2 0.06 0.09 0.51 -0.51 4.01 4.15 2jzaA1 GLY 57 HA3 0.09 0.10 0.22 -0.51 4.01 3.91 2jzaA1 ILE 58 H 0.06 0.50 0.14 -0.55 8.25 8.40 2jzaA1 ILE 58 HA 0.05 0.19 0.68 -0.75 4.18 4.34 2jzaA1 ILE 58 HB 0.02 -0.08 0.19 -0.04 1.89 1.98 2jzaA1 ILE 58 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 2jzaA1 ILE 58 HG13 0.04 0.07 -0.07 -0.04 1.21 1.21 2jzaA1 ILE 58 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 2jzaA1 ILE 58 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 2jzaA1 VAL 59 H 0.07 0.34 0.13 -0.55 8.24 8.23 2jzaA1 VAL 59 HA 0.07 0.20 0.86 -0.75 4.13 4.51 2jzaA1 VAL 59 HB 0.09 0.04 0.18 -0.04 2.12 2.39 2jzaA1 VAL 59 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 2jzaA1 VAL 59 HG23 0.19 0.03 -0.16 -0.04 0.95 0.97 2jzaA1 ALA 60 H 0.06 0.68 0.36 -0.55 8.40 8.96 2jzaA1 ALA 60 HA 0.05 0.14 0.68 -0.75 4.34 4.46 2jzaA1 ALA 60 HB3 0.02 0.01 -0.13 -0.04 1.41 1.27 2jzaA1 GLU 61 H 0.05 0.19 0.10 -0.55 8.60 8.39 2jzaA1 GLU 61 HA 0.18 0.24 0.88 -0.75 4.29 4.83 2jzaA1 GLU 61 HB2 0.08 0.00 -0.03 -0.04 2.09 2.09 2jzaA1 GLU 61 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 2jzaA1 GLU 61 HG2 0.03 -0.11 -0.58 -0.04 2.34 1.64 2jzaA1 GLU 61 HG3 0.12 0.04 -0.37 -0.04 2.34 2.09 2jzaA1 HIS 62 H 0.05 0.19 0.18 -0.55 8.41 8.28 2jzaA1 HIS 62 HA -0.25 0.20 0.51 -0.75 4.63 4.34 2jzaA1 HIS 62 HB2 -0.70 0.04 -0.04 -0.04 3.26 2.52 2jzaA1 HIS 62 HB3 -2.38 -0.11 0.05 -0.04 3.20 0.72 2jzaA1 HIS 62 HD2 -1.01 -0.07 -0.18 -0.04 6.97 5.66 2jzaA1 HIS 62 HE1 -0.32 0.01 -0.01 -0.04 7.75 7.38 2jzaA1 GLN 63 H -0.05 -0.08 -0.05 -0.55 8.47 7.74 2jzaA1 GLN 63 HA -0.15 0.25 0.71 -0.75 4.36 4.41 2jzaA1 GLN 63 HB2 -0.15 0.11 -0.21 -0.04 2.15 1.87 2jzaA1 GLN 63 HB3 0.12 -0.21 0.09 -0.04 2.02 1.97 2jzaA1 GLN 63 HG2 0.04 0.01 -0.22 -0.04 2.40 2.19 2jzaA1 GLN 63 HG3 -0.05 0.06 0.02 -0.04 2.39 2.39 2jzaA1 GLN 63 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2jzaA1 GLN 63 HE22 0.06 0.00 -0.02 -0.04 7.69 7.69 2jzaA1 ASP 64 H 0.23 -0.11 0.21 -0.55 8.40 8.18 2jzaA1 ASP 64 HA 0.08 0.27 0.88 -0.75 4.63 5.12 2jzaA1 ASP 64 HB2 0.09 0.08 -0.09 -0.04 2.71 2.75 2jzaA1 ASP 64 HB3 0.17 -0.05 0.03 -0.04 2.70 2.81 2jzaA1 ASP 65 H 0.42 -0.24 0.20 -0.55 8.40 8.23 2jzaA1 ASP 65 HA 0.15 0.32 0.83 -0.75 4.63 5.17 2jzaA1 ASP 65 HB2 0.23 0.01 -0.03 -0.04 2.71 2.87 2jzaA1 ASP 65 HB3 0.16 0.01 -0.02 -0.04 2.70 2.81 2jzaA1 LEU 66 H 0.03 0.14 0.14 -0.55 8.37 8.13 2jzaA1 LEU 66 HA 0.17 0.22 0.70 -0.75 4.35 4.69 2jzaA1 LEU 66 HB2 -0.21 -0.09 0.16 -0.04 1.64 1.46 2jzaA1 LEU 66 HB3 -0.07 0.11 -0.04 -0.04 1.64 1.61 2jzaA1 LEU 66 HG 0.08 -0.06 -0.03 -0.04 1.64 1.59 2jzaA1 LEU 66 HD13 0.19 0.01 -0.04 -0.04 0.93 1.05 2jzaA1 LEU 66 HD23 0.09 0.03 -0.19 -0.04 0.89 0.78 2jzaA1 TRP 67 H 0.30 0.79 0.43 -0.55 7.97 8.95 2jzaA1 TRP 67 HA -0.14 0.13 1.10 -0.75 4.62 4.95 2jzaA1 TRP 67 HB2 -0.05 0.06 -0.00 -0.04 3.23 3.19 2jzaA1 TRP 67 HB3 -0.15 0.04 -0.19 -0.04 3.23 2.89 2jzaA1 TRP 67 HD1 0.03 0.19 -0.51 -0.04 7.22 6.88 2jzaA1 TRP 67 HE1 0.11 -0.18 -0.05 -0.04 10.20 10.04 2jzaA1 TRP 67 HE3 -0.26 -0.01 -0.48 -0.04 7.59 6.79 2jzaA1 TRP 67 HZ2 0.20 -0.01 -0.03 -0.04 7.44 7.56 2jzaA1 TRP 67 HZ3 -0.63 -0.04 0.10 -0.04 7.13 6.52 2jzaA1 TRP 67 HH2 0.12 0.13 0.00 -0.04 7.19 7.40 2jzaA1 VAL 68 H 0.07 0.76 0.28 -0.55 8.24 8.79 2jzaA1 VAL 68 HA 0.06 0.34 0.99 -0.75 4.13 4.76 2jzaA1 VAL 68 HB -0.01 -0.02 -0.10 -0.04 2.12 1.94 2jzaA1 VAL 68 HG13 0.09 0.01 0.04 -0.04 0.97 1.06 2jzaA1 VAL 68 HG23 0.22 0.02 -0.37 -0.04 0.95 0.78 2jzaA1 ALA 69 H 0.01 0.84 0.17 -0.55 8.40 8.87 2jzaA1 ALA 69 HA -0.03 0.14 0.76 -0.75 4.34 4.45 2jzaA1 ALA 69 HB3 -0.10 -0.00 0.07 -0.04 1.41 1.33 2jzaA1 SER 70 H 0.26 0.52 0.04 -0.55 8.46 8.73 2jzaA1 SER 70 HA 0.18 0.15 0.44 -0.75 4.49 4.52 2jzaA1 SER 70 HB2 0.62 0.18 0.06 -0.04 3.95 4.77 2jzaA1 SER 70 HB3 0.27 -0.11 0.02 -0.04 3.93 4.07 2jzaA1 PRO 71 HA 0.07 0.15 0.42 -0.51 4.44 4.56 2jzaA1 PRO 71 HB2 0.05 0.03 -0.03 -0.04 2.28 2.30 2jzaA1 PRO 71 HB3 0.05 0.09 0.11 -0.04 2.02 2.22 2jzaA1 PRO 71 HG2 0.07 -0.09 0.06 -0.04 2.03 2.03 2jzaA1 PRO 71 HG3 0.06 0.18 0.04 -0.04 2.03 2.27 2jzaA1 PRO 71 HD2 0.11 -0.03 0.25 -0.04 3.68 3.97 2jzaA1 PRO 71 HD3 0.09 0.21 0.25 -0.04 3.65 4.16 2jzaA1 LEU 72 H 0.09 -0.01 -0.16 -0.55 8.37 7.74 2jzaA1 LEU 72 HA 0.03 0.27 0.72 -0.75 4.35 4.61 2jzaA1 LEU 72 HB2 0.06 -0.12 0.09 -0.04 1.64 1.62 2jzaA1 LEU 72 HB3 0.01 0.06 -0.02 -0.04 1.64 1.64 2jzaA1 LEU 72 HG 0.06 -0.03 -0.08 -0.04 1.64 1.55 2jzaA1 LEU 72 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.92 2jzaA1 LEU 72 HD23 0.03 0.05 -0.11 -0.04 0.89 0.82 2jzaA1 LYS 73 H 0.11 -0.03 0.00 -0.55 8.42 7.95 2jzaA1 LYS 73 HA -0.01 0.20 0.41 -0.75 4.32 4.17 2jzaA1 LYS 73 HB2 0.20 -0.03 0.08 -0.04 1.87 2.08 2jzaA1 LYS 73 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 2jzaA1 LYS 73 HG2 -0.37 0.04 0.01 -0.04 1.46 1.10 2jzaA1 LYS 73 HG3 -0.18 0.07 0.01 -0.04 1.46 1.32 2jzaA1 LYS 73 HD2 -0.00 -0.10 -0.21 -0.04 1.69 1.34 2jzaA1 LYS 73 HD3 0.08 -0.04 0.00 -0.04 1.68 1.68 2jzaA1 LYS 73 HE2 -0.13 0.07 -0.05 -0.04 2.99 2.84 2jzaA1 LYS 73 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2jzaA1 LYS 74 H 0.12 -0.06 -0.35 -0.55 8.42 7.58 2jzaA1 LYS 74 HA 0.12 0.37 0.27 -0.75 4.32 4.33 2jzaA1 LYS 74 HB2 0.04 0.08 -0.31 -0.04 1.87 1.63 2jzaA1 LYS 74 HB3 0.02 0.17 -0.13 -0.04 1.79 1.80 2jzaA1 LYS 74 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.35 2jzaA1 LYS 74 HG3 0.01 -0.07 -0.11 -0.04 1.46 1.25 2jzaA1 LYS 74 HD2 0.10 -0.06 -0.02 -0.04 1.69 1.68 2jzaA1 LYS 74 HD3 0.15 0.01 0.07 -0.04 1.68 1.86 2jzaA1 LYS 74 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.92 2jzaA1 LYS 74 HE3 0.07 -0.04 -0.04 -0.04 2.99 2.94 2jzaA1 GLN 75 H 0.04 0.25 -0.88 -0.55 8.47 7.33 2jzaA1 GLN 75 HA -0.10 0.03 0.35 -0.75 4.36 3.89 2jzaA1 GLN 75 HB2 -0.20 -0.05 -0.06 -0.04 2.15 1.81 2jzaA1 GLN 75 HB3 -0.45 -0.06 -0.13 -0.04 2.02 1.34 2jzaA1 GLN 75 HG2 -0.06 0.17 0.04 -0.04 2.40 2.52 2jzaA1 GLN 75 HG3 -0.07 -0.02 -0.00 -0.04 2.39 2.25 2jzaA1 GLN 75 HE21 -0.07 0.08 -0.03 -0.04 6.97 6.91 2jzaA1 GLN 75 HE22 -0.09 -0.04 0.02 -0.04 7.69 7.54 2jzaA1 HIS 76 H -0.11 0.06 0.03 -0.55 8.41 7.84 2jzaA1 HIS 76 HA 0.05 0.32 0.82 -0.75 4.63 5.07 2jzaA1 HIS 76 HB2 -0.24 -0.10 0.18 -0.04 3.26 3.07 2jzaA1 HIS 76 HB3 0.09 -0.03 -0.06 -0.04 3.20 3.16 2jzaA1 HIS 76 HD2 -0.01 0.34 -0.25 -0.04 6.97 7.01 2jzaA1 HIS 76 HE1 0.08 0.02 -0.05 -0.04 7.75 7.76 2jzaA1 PHE 77 H 0.29 0.65 0.24 -0.55 8.34 8.98 2jzaA1 PHE 77 HA -0.23 0.34 0.66 -0.75 4.62 4.63 2jzaA1 PHE 77 HB2 -0.10 -0.00 0.09 -0.04 3.15 3.10 2jzaA1 PHE 77 HB3 -0.16 0.03 -0.14 -0.04 3.06 2.74 2jzaA1 PHE 77 HD2 -0.01 0.17 -0.06 -0.04 7.28 7.34 2jzaA1 PHE 77 HE2 0.03 0.13 -0.06 -0.04 7.38 7.43 2jzaA1 PHE 77 HZ 0.44 -0.04 -0.07 -0.04 7.32 7.61 2jzaA1 ARG 78 H -0.69 0.40 0.20 -0.55 8.46 7.82 2jzaA1 ARG 78 HA -1.03 0.18 0.89 -0.75 4.34 3.63 2jzaA1 ARG 78 HB2 -2.14 0.08 0.09 -0.04 1.90 -0.11 2jzaA1 ARG 78 HB3 -0.49 -0.12 0.17 -0.04 1.80 1.32 2jzaA1 ARG 78 HG2 -0.42 -0.12 -0.10 -0.04 1.67 0.99 2jzaA1 ARG 78 HG3 -1.09 0.09 -0.01 -0.04 1.67 0.62 2jzaA1 ARG 78 HD2 -0.14 -0.03 -0.03 -0.04 3.22 2.98 2jzaA1 ARG 78 HD3 -0.48 0.03 -0.03 -0.04 3.22 2.70 2jzaA1 LEU 79 H -0.53 0.66 0.33 -0.55 8.37 8.28 2jzaA1 LEU 79 HA -0.59 0.08 0.04 -0.75 4.35 3.13 2jzaA1 LEU 79 HB2 -1.13 -0.07 0.11 -0.04 1.64 0.52 2jzaA1 LEU 79 HB3 -1.12 0.03 -0.05 -0.04 1.64 0.45 2jzaA1 LEU 79 HG -0.47 0.15 -0.26 -0.04 1.64 1.02 2jzaA1 LEU 79 HD13 -0.46 0.00 -0.13 -0.04 0.93 0.30 2jzaA1 LEU 79 HD23 -1.01 0.01 -0.15 -0.04 0.89 -0.31 2jzaA1 TYR 80 H -0.22 0.06 -0.11 -0.55 8.29 7.48 2jzaA1 TYR 80 HA 0.06 0.19 0.46 -0.75 4.56 4.51 2jzaA1 TYR 80 HB2 0.35 -0.01 0.03 -0.04 3.06 3.38 2jzaA1 TYR 80 HB3 0.02 -0.04 0.00 -0.04 2.98 2.92 2jzaA1 TYR 80 HD2 0.13 -0.01 -0.03 -0.04 7.15 7.20 2jzaA1 TYR 80 HE2 0.05 -0.01 0.03 -0.04 6.85 6.88 2jzaA1 ASP 81 H -0.15 0.28 -0.53 -0.55 8.40 7.45 2jzaA1 ASP 81 HA -0.12 0.22 0.75 -0.75 4.63 4.73 2jzaA1 ASP 81 HB2 -0.06 -0.05 -0.02 -0.04 2.71 2.54 2jzaA1 ASP 81 HB3 0.03 -0.09 0.17 -0.04 2.70 2.77 2jzaA1 GLY 82 H -0.09 0.47 0.14 -0.55 8.43 8.40 2jzaA1 GLY 82 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 2jzaA1 GLY 82 HA3 -0.02 0.33 0.76 -0.51 4.01 4.57 2jzaA1 PHE 83 H 0.27 0.04 -0.19 -0.55 8.34 7.91 2jzaA1 PHE 83 HA -0.03 0.09 0.47 -0.75 4.62 4.39 2jzaA1 PHE 83 HB2 -0.03 -0.00 -0.02 -0.04 3.15 3.05 2jzaA1 PHE 83 HB3 -0.07 0.07 -0.00 -0.04 3.06 3.02 2jzaA1 PHE 83 HD2 -0.11 -0.03 -0.19 -0.04 7.28 6.91 2jzaA1 PHE 83 HE2 -0.15 0.08 -0.12 -0.04 7.38 7.15 2jzaA1 PHE 83 HZ 0.40 0.02 -0.04 -0.04 7.32 7.66 2jzaA1 CYS 84 H -0.04 0.09 -0.11 -0.55 8.50 7.89 2jzaA1 CYS 84 HA -0.57 0.29 0.44 -0.75 4.58 3.98 2jzaA1 CYS 84 HB2 -0.15 0.10 0.14 -0.04 2.97 3.01 2jzaA1 CYS 84 HB3 -0.47 -0.03 -0.11 -0.04 2.97 2.32 2jzaA1 LEU 85 H -0.40 0.71 0.16 -0.55 8.37 8.30 2jzaA1 LEU 85 HA -0.04 0.06 0.40 -0.75 4.35 4.01 2jzaA1 LEU 85 HB2 -0.20 -0.22 0.04 -0.04 1.64 1.22 2jzaA1 LEU 85 HB3 -0.14 0.02 0.00 -0.04 1.64 1.48 2jzaA1 LEU 85 HG -0.11 0.03 -0.15 -0.04 1.64 1.37 2jzaA1 LEU 85 HD13 -0.43 0.01 0.01 -0.04 0.93 0.48 2jzaA1 LEU 85 HD23 -0.22 0.01 0.00 -0.04 0.89 0.65 2jzaA1 GLU 86 H -0.04 0.30 0.47 -0.55 8.60 8.79 2jzaA1 GLU 86 HA 0.23 0.19 0.85 -0.75 4.29 4.81 2jzaA1 GLU 86 HB2 0.02 -0.02 -0.04 -0.04 2.09 2.01 2jzaA1 GLU 86 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 2jzaA1 GLU 86 HG2 0.09 0.05 0.05 -0.04 2.34 2.49 2jzaA1 GLU 86 HG3 0.04 -0.00 -0.00 -0.04 2.34 2.33 2jzaA1 ASP 87 H 0.01 0.10 0.24 -0.55 8.40 8.21 2jzaA1 ASP 87 HA 0.06 0.16 0.82 -0.75 4.63 4.91 2jzaA1 ASP 87 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 2jzaA1 ASP 87 HB3 0.00 -0.00 0.22 -0.04 2.70 2.89 2jzaA1 GLY 88 H 0.08 0.27 0.12 -0.55 8.43 8.36 2jzaA1 GLY 88 HA2 0.05 -0.00 0.56 -0.51 4.01 4.11 2jzaA1 GLY 88 HA3 0.09 0.08 0.42 -0.51 4.01 4.10 2jzaA1 ALA 89 H 0.05 0.56 0.05 -0.55 8.40 8.51 2jzaA1 ALA 89 HA 0.07 0.20 0.75 -0.75 4.34 4.60 2jzaA1 ALA 89 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2jzaA1 TYR 90 H 0.14 -0.05 -0.27 -0.55 8.29 7.56 2jzaA1 TYR 90 HA 0.08 0.21 0.59 -0.75 4.56 4.68 2jzaA1 TYR 90 HB2 0.06 0.04 -0.28 -0.04 3.06 2.84 2jzaA1 TYR 90 HB3 0.09 -0.05 -0.01 -0.04 2.98 2.96 2jzaA1 TYR 90 HD2 0.30 0.04 0.05 -0.04 7.15 7.49 2jzaA1 TYR 90 HE2 0.13 -0.04 0.01 -0.04 6.85 6.91 2jzaA1 SER 91 H 0.09 0.09 -0.12 -0.55 8.46 7.98 2jzaA1 SER 91 HA 0.12 0.20 0.41 -0.75 4.49 4.46 2jzaA1 SER 91 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 2jzaA1 SER 91 HB3 0.05 0.09 -0.09 -0.04 3.93 3.95 2jzaA1 VAL 92 H 0.06 0.32 0.24 -0.55 8.24 8.32 2jzaA1 VAL 92 HA -0.08 0.18 0.84 -0.75 4.13 4.31 2jzaA1 VAL 92 HB -0.08 0.35 0.29 -0.04 2.12 2.65 2jzaA1 VAL 92 HG13 -0.24 -0.01 0.02 -0.04 0.97 0.69 2jzaA1 VAL 92 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.73 2jzaA1 ALA 93 H -0.04 0.36 0.26 -0.55 8.40 8.43 2jzaA1 ALA 93 HA -0.15 0.18 0.81 -0.75 4.34 4.42 2jzaA1 ALA 93 HB3 -0.12 -0.00 0.10 -0.04 1.41 1.35 2jzaA1 ALA 94 H -0.27 0.24 0.12 -0.55 8.40 7.95 2jzaA1 ALA 94 HA -0.06 0.06 0.95 -0.75 4.34 4.54 2jzaA1 ALA 94 HB3 -0.22 0.03 -0.10 -0.04 1.41 1.08 2jzaA1 TYR 95 H 0.13 0.14 0.18 -0.55 8.29 8.19 2jzaA1 TYR 95 HA -0.05 0.14 0.88 -0.75 4.56 4.78 2jzaA1 TYR 95 HB2 -0.00 0.05 0.09 -0.04 3.06 3.16 2jzaA1 TYR 95 HB3 -0.05 0.06 0.17 -0.04 2.98 3.12 2jzaA1 TYR 95 HD2 -0.05 0.01 0.05 -0.04 7.15 7.12 2jzaA1 TYR 95 HE2 -0.04 0.10 0.04 -0.04 6.85 6.91 2jzaA1 ASP 96 H 0.12 0.10 0.24 -0.55 8.40 8.31 2jzaA1 ASP 96 HA 0.26 0.16 0.63 -0.75 4.63 4.93 2jzaA1 ASP 96 HB2 0.18 0.04 0.13 -0.04 2.71 3.02 2jzaA1 ASP 96 HB3 0.23 -0.06 0.11 -0.04 2.70 2.94 2jzaA1 THR 97 H 0.32 0.20 0.26 -0.55 8.28 8.52 2jzaA1 THR 97 HA 0.44 0.25 1.15 -0.75 4.39 5.47 2jzaA1 THR 97 HB 0.12 0.02 0.02 -0.04 4.32 4.44 2jzaA1 THR 97 HG23 0.18 -0.02 -0.19 -0.04 1.22 1.15 2jzaA1 GLN 98 H 0.14 0.79 0.39 -0.55 8.47 9.24 2jzaA1 GLN 98 HA -0.14 0.17 0.73 -0.75 4.36 4.35 2jzaA1 GLN 98 HB2 -0.40 0.03 0.04 -0.04 2.15 1.78 2jzaA1 GLN 98 HB3 -0.84 0.03 -0.11 -0.04 2.02 1.06 2jzaA1 GLN 98 HG2 -0.64 -0.03 -0.15 -0.04 2.40 1.55 2jzaA1 GLN 98 HG3 -0.23 -0.08 -0.24 -0.04 2.39 1.80 2jzaA1 GLN 98 HE21 -0.59 0.13 -0.05 -0.04 6.97 6.42 2jzaA1 GLN 98 HE22 -0.62 -0.09 -0.12 -0.04 7.69 6.82 2jzaA1 VAL 99 H -0.13 0.22 0.10 -0.55 8.24 7.89 2jzaA1 VAL 99 HA -0.04 0.27 1.08 -0.75 4.13 4.68 2jzaA1 VAL 99 HB -0.06 0.01 0.12 -0.04 2.12 2.14 2jzaA1 VAL 99 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 2jzaA1 VAL 99 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.69 2jzaA1 THR 100 H -0.05 0.37 0.12 -0.55 8.28 8.17 2jzaA1 THR 100 HA -0.08 0.14 0.55 -0.75 4.39 4.25 2jzaA1 THR 100 HB -0.06 0.04 0.03 -0.04 4.32 4.29 2jzaA1 THR 100 HG23 -0.01 -0.09 0.06 -0.04 1.22 1.13 2jzaA1 ASN 101 H -0.02 0.12 0.02 -0.55 8.53 8.10 2jzaA1 ASN 101 HA -0.02 0.19 0.69 -0.75 4.76 4.86 2jzaA1 ASN 101 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 2jzaA1 ASN 101 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2jzaA1 ASN 101 HD21 -0.02 -0.10 -0.22 -0.04 7.03 6.65 2jzaA1 ASN 101 HD22 -0.02 0.04 -0.10 -0.04 7.74 7.62 2jzaA1 GLY 102 H -0.02 0.25 -0.05 -0.55 8.43 8.06 2jzaA1 GLY 102 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2jzaA1 GLY 102 HA3 -0.01 0.13 0.41 -0.51 4.01 4.03 2jzaA1 ASN 103 H -0.01 -0.04 -0.66 -0.55 8.53 7.27 2jzaA1 ASN 103 HA 0.00 0.14 1.06 -0.75 4.76 5.21 2jzaA1 ASN 103 HB2 -0.00 -0.09 -0.03 -0.04 2.88 2.72 2jzaA1 ASN 103 HB3 0.01 0.08 -0.08 -0.04 2.79 2.75 2jzaA1 ASN 103 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2jzaA1 ASN 103 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 2jzaA1 VAL 104 H 0.01 0.43 0.25 -0.55 8.24 8.38 2jzaA1 VAL 104 HA 0.01 0.23 0.95 -0.75 4.13 4.57 2jzaA1 VAL 104 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 2jzaA1 VAL 104 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 2jzaA1 VAL 104 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 2jzaA1 GLN 105 H 0.06 0.88 0.45 -0.55 8.47 9.31 2jzaA1 GLN 105 HA 0.11 0.24 1.00 -0.75 4.36 4.96 2jzaA1 GLN 105 HB2 0.18 -0.06 -0.13 -0.04 2.15 2.09 2jzaA1 GLN 105 HB3 0.22 0.03 -0.55 -0.04 2.02 1.67 2jzaA1 GLN 105 HG2 0.06 -0.03 -0.45 -0.04 2.40 1.94 2jzaA1 GLN 105 HG3 0.03 -0.04 -0.28 -0.04 2.39 2.06 2jzaA1 GLN 105 HE21 0.07 -0.12 -0.21 -0.04 6.97 6.67 2jzaA1 GLN 105 HE22 0.07 0.07 -0.08 -0.04 7.69 7.70 2jzaA1 ILE 106 H 0.15 0.61 0.28 -0.55 8.25 8.74 2jzaA1 ILE 106 HA 0.35 0.28 1.13 -0.75 4.18 5.18 2jzaA1 ILE 106 HB 0.07 0.10 0.00 -0.04 1.89 2.03 2jzaA1 ILE 106 HG12 -0.11 -0.08 -0.50 -0.04 1.49 0.77 2jzaA1 ILE 106 HG13 -0.09 0.01 -0.17 -0.04 1.21 0.92 2jzaA1 ILE 106 HG23 0.10 -0.00 -0.21 -0.04 0.93 0.78 2jzaA1 ILE 106 HD13 -0.00 0.03 0.02 -0.04 0.88 0.89 2jzaA1 SER 107 H -0.15 0.64 0.22 -0.55 8.46 8.62 2jzaA1 SER 107 HA -0.82 0.18 0.71 -0.75 4.49 3.81 2jzaA1 SER 107 HB2 -1.94 -0.00 0.04 -0.04 3.95 2.01 2jzaA1 SER 107 HB3 -0.46 -0.06 0.24 -0.04 3.93 3.61 2jzaA1 ILE 108 H -0.27 0.49 0.24 -0.55 8.25 8.16 2jzaA1 ILE 108 HA -0.33 0.07 0.38 -0.75 4.18 3.55 2jzaA1 ILE 108 HB -0.16 -0.05 0.05 -0.04 1.89 1.68 2jzaA1 ILE 108 HG12 -0.13 0.15 0.19 -0.04 1.49 1.66 2jzaA1 ILE 108 HG13 -0.14 -0.02 0.25 -0.04 1.21 1.26 2jzaA1 ILE 108 HG23 -0.14 0.02 -0.05 -0.04 0.93 0.72 2jzaA1 ILE 108 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.77 2jzaA1 ALA 109 H -0.20 0.45 0.21 -0.55 8.40 8.31 2jzaA1 ALA 109 HA -0.07 0.16 0.91 -0.75 4.34 4.58 2jzaA1 ALA 109 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2jzaA1 ASP 110 H -0.07 0.23 -0.08 -0.55 8.40 7.93 2jzaA1 ASP 110 HA -0.06 -0.03 0.31 -0.75 4.63 4.09 2jzaA1 ASP 110 HB2 -0.03 -0.01 -0.13 -0.04 2.71 2.50 2jzaA1 ASP 110 HB3 -0.06 -0.00 -0.00 -0.04 2.70 2.59 2jzaA1 SER 111 H 0.06 0.03 0.15 -0.55 8.46 8.15 2jzaA1 SER 111 HA 0.03 0.21 0.78 -0.75 4.49 4.76 2jzaA1 SER 111 HB2 0.10 -0.07 0.15 -0.04 3.95 4.08 2jzaA1 SER 111 HB3 0.04 0.01 0.03 -0.04 3.93 3.97 2jzaA1 ASP 112 H 0.04 0.08 0.07 -0.55 8.40 8.05 2jzaA1 ASP 112 HA 0.01 0.19 0.83 -0.75 4.63 4.91 2jzaA1 ASP 112 HB2 0.02 0.03 -0.13 -0.04 2.71 2.59 2jzaA1 ASP 112 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 2jzaA1 VAL 113 H 0.00 0.22 0.03 -0.55 8.24 7.94 2jzaA1 VAL 113 HA -0.00 0.18 0.89 -0.75 4.13 4.44 2jzaA1 VAL 113 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2jzaA1 VAL 113 HG13 -0.01 0.06 -0.05 -0.04 0.97 0.93 2jzaA1 VAL 113 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 2jzaA1 ALA 114 H -0.00 0.22 0.19 -0.55 8.40 8.26 2jzaA1 ALA 114 HA 0.00 0.18 0.90 -0.75 4.34 4.67 2jzaA1 ALA 114 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 2jzaA1 VAL 115 H 0.00 0.10 0.13 -0.55 8.24 7.93 2jzaA1 VAL 115 HA -0.00 0.12 0.67 -0.75 4.13 4.16 2jzaA1 VAL 115 HB -0.00 -0.02 0.07 -0.04 2.12 2.14 2jzaA1 VAL 115 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2jzaA1 VAL 115 HG23 -0.00 0.05 0.04 -0.04 0.95 0.99 2jzaA1 ASP 116 H -0.01 0.09 0.14 -0.55 8.40 8.08 2jzaA1 ASP 116 HA -0.01 0.05 0.43 -0.75 4.63 4.35 2jzaA1 ASP 116 HB2 -0.01 0.01 0.10 -0.04 2.71 2.78 2jzaA1 ASP 116 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.70 2jzaA1 ASN 117 H -0.01 0.08 0.16 -0.55 8.53 8.22 2jzaA1 ASN 117 HA -0.00 0.11 0.40 -0.75 4.76 4.51 2jzaA1 ASN 117 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.82 2jzaA1 ASN 117 HB3 -0.01 0.04 0.06 -0.04 2.79 2.84 2jzaA1 ASN 117 HD21 -0.01 -0.00 0.08 -0.04 7.03 7.05 2jzaA1 ASN 117 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 2jzaA1 SER 118 H -0.00 0.16 0.04 -0.55 8.46 8.12 2jzaA1 SER 118 HA -0.01 0.22 0.93 -0.75 4.49 4.88 2jzaA1 SER 118 HB2 -0.00 0.03 0.03 -0.04 3.95 3.96 2jzaA1 SER 118 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.07 2jzaA1 GLN 119 H -0.01 0.24 -0.25 -0.55 8.47 7.89 2jzaA1 GLN 119 HA -0.01 0.19 0.79 -0.75 4.36 4.57 2jzaA1 GLN 119 HB2 -0.02 -0.07 -0.05 -0.04 2.15 1.97 2jzaA1 GLN 119 HB3 -0.03 0.09 -0.18 -0.04 2.02 1.87 2jzaA1 GLN 119 HG2 -0.05 0.01 -0.05 -0.04 2.40 2.27 2jzaA1 GLN 119 HG3 -0.03 0.06 0.03 -0.04 2.39 2.41 2jzaA1 GLN 119 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.88 2jzaA1 GLN 119 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 2jzaA1 PRO 120 HA -0.01 -0.01 0.47 -0.51 4.44 4.38 2jzaA1 PRO 120 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 2jzaA1 PRO 120 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2jzaA1 PRO 120 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2jzaA1 PRO 120 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2jzaA1 PRO 120 HD2 -0.02 0.08 0.18 -0.04 3.68 3.89 2jzaA1 PRO 120 HD3 -0.01 0.19 0.25 -0.04 3.65 4.03 2jzaA1 LEU 121 H -0.01 0.04 0.17 -0.55 8.37 8.03 2jzaA1 LEU 121 HA -0.01 0.08 0.31 -0.75 4.35 3.97 2jzaA1 LEU 121 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.61 2jzaA1 LEU 121 HB3 -0.00 0.05 0.10 -0.04 1.64 1.75 2jzaA1 LEU 121 HG -0.01 0.01 0.11 -0.04 1.64 1.71 2jzaA1 LEU 121 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2jzaA1 LEU 121 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 2jzaA1 PRO 122 HA 0.02 0.02 0.40 -0.51 4.44 4.37 2jzaA1 PRO 122 HB2 0.02 -0.02 0.05 -0.04 2.28 2.28 2jzaA1 PRO 122 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 2jzaA1 PRO 122 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2jzaA1 PRO 122 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 2jzaA1 PRO 122 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2jzaA1 PRO 122 HD3 -0.01 0.15 0.17 -0.04 3.65 3.93 2jzaA1 LEU 123 H 0.03 0.12 0.18 -0.55 8.37 8.15 2jzaA1 LEU 123 HA 0.02 0.11 0.81 -0.75 4.35 4.53 2jzaA1 LEU 123 HB2 -0.00 0.08 0.05 -0.04 1.64 1.72 2jzaA1 LEU 123 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.64 2jzaA1 LEU 123 HG -0.02 0.16 -0.19 -0.04 1.64 1.55 2jzaA1 LEU 123 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2jzaA1 LEU 123 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 2jzaA1 GLU 124 H 0.04 0.14 0.12 -0.55 8.60 8.35 2jzaA1 GLU 124 HA 0.11 0.05 0.44 -0.75 4.29 4.13 2jzaA1 GLU 124 HB2 0.06 -0.02 0.08 -0.04 2.09 2.17 2jzaA1 GLU 124 HB3 0.07 0.02 -0.10 -0.04 1.99 1.95 2jzaA1 GLU 124 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.33 2jzaA1 GLU 124 HG3 0.04 0.02 -0.03 -0.04 2.34 2.33 2jzaA1 HIS 125 H 0.24 0.14 0.12 -0.55 8.41 8.36 2jzaA1 HIS 125 HA -0.07 0.13 0.72 -0.75 4.63 4.65 2jzaA1 HIS 125 HB2 -0.00 -0.04 0.19 -0.04 3.26 3.37 2jzaA1 HIS 125 HB3 -0.02 0.03 0.00 -0.04 3.20 3.17 2jzaA1 HIS 125 HD2 0.00 0.09 0.06 -0.04 6.97 7.07 2jzaA1 HIS 125 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2jzaA1 HIS 126 H -0.18 0.25 0.07 -0.55 8.41 8.01 2jzaA1 HIS 126 HA 0.03 0.01 0.52 -0.75 4.63 4.44 2jzaA1 HIS 126 HB2 -0.08 0.05 -0.01 -0.04 3.26 3.17 2jzaA1 HIS 126 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.16 2jzaA1 HIS 126 HD2 -0.05 0.10 0.08 -0.04 6.97 7.06 2jzaA1 HIS 126 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2jzaA1 HIS 127 H 0.28 0.07 0.16 -0.55 8.41 8.37 2jzaA1 HIS 127 HA -0.09 0.02 0.29 -0.75 4.63 4.09 2jzaA1 HIS 127 HB2 -0.07 0.11 -0.01 -0.04 3.26 3.25 2jzaA1 HIS 127 HB3 -0.05 0.00 0.12 -0.04 3.20 3.23 2jzaA1 HIS 127 HD2 -0.05 -0.07 0.09 -0.04 6.97 6.90 2jzaA1 HIS 127 HE1 -0.50 -0.03 -0.07 -0.04 7.75 7.10 2jzaA1 HIS 128 H 0.06 0.12 0.18 -0.55 8.41 8.23 2jzaA1 HIS 128 HA -0.06 0.08 0.84 -0.75 4.63 4.74 2jzaA1 HIS 128 HB2 0.01 -0.02 0.18 -0.04 3.26 3.40 2jzaA1 HIS 128 HB3 0.01 -0.03 0.05 -0.04 3.20 3.18 2jzaA1 HIS 128 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.88 2jzaA1 HIS 128 HE1 -0.16 -0.06 -0.02 -0.04 7.75 7.48 2jzaA1 HIS 129 H -0.00 0.12 0.08 -0.55 8.41 8.06 2jzaA1 HIS 129 HA 0.03 -0.03 0.35 -0.75 4.63 4.23 2jzaA1 HIS 129 HB2 0.05 -0.03 -0.10 -0.04 3.26 3.14 2jzaA1 HIS 129 HB3 0.05 0.27 0.16 -0.04 3.20 3.63 2jzaA1 HIS 129 HD2 0.05 -0.01 0.04 -0.04 6.97 7.01 2jzaA1 HIS 129 HE1 0.05 0.04 -0.02 -0.04 7.75 7.77 2jzaA1 HIS 130 H -0.44 0.13 0.02 -0.55 8.41 7.57 2jzaA1 HIS 130 HA -0.00 0.25 0.62 -0.75 4.63 4.74 2jzaA1 HIS 130 HB2 -0.22 -0.01 0.08 -0.04 3.26 3.07 2jzaA1 HIS 130 HB3 -0.07 0.03 0.06 -0.04 3.20 3.18 2jzaA1 HIS 130 HD2 -0.10 -0.05 -0.04 -0.04 6.97 6.73 2jzaA1 HIS 130 HE1 0.12 0.01 -0.03 -0.04 7.75 7.80