============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 4.109 11.588 2.915 -99.200 -91.000 TRP 12 1.040 11.900 1.954 11.315 -99.200 -91.000 TRP6 12 1.020 12.752 1.072 13.329 -99.200 -91.000 PHE 28 1.000 3.304 1.285 -6.696 -99.200 -91.000 PHE 29 1.000 0.528 7.713 1.679 -99.200 -91.000 PHE 33 1.000 0.027 13.520 0.954 -99.200 -91.000 PHE 44 1.000 -1.488 4.251 2.234 -99.200 -91.000 PHE 56 1.000 -0.083 -11.989 0.870 -99.200 -91.000 TRP 58 1.040 -9.096 -5.954 0.525 -99.200 -91.000 TRP6 58 1.020 -10.823 -4.772 -0.570 -99.200 -91.000 HIS 62 0.900 -11.916 -14.929 -2.313 -99.200 -91.000 HIS 80 0.900 -0.859 4.577 -9.158 -99.200 -91.000 HIS 89 0.900 -0.109 -11.644 -18.491 -99.200 -91.000 HIS 90 0.900 7.466 -12.290 -14.530 -99.200 -91.000 HIS 91 0.900 4.446 -18.962 -14.637 -99.200 -91.000 HIS 92 0.900 3.245 -11.156 -11.542 -99.200 -91.000 HIS 93 0.900 1.790 -19.706 -6.265 -99.200 -91.000 HIS 94 0.900 9.750 -19.238 -7.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr5A3 MET 1 HA -0.03 -0.01 0.17 -0.75 4.52 3.89 2jr5A3 MET 1 HB2 0.11 -0.02 0.03 -0.04 2.15 2.23 2jr5A3 MET 1 HB3 0.02 -0.04 -0.12 -0.04 2.03 1.85 2jr5A3 MET 1 HG2 0.19 0.04 0.02 -0.04 2.63 2.84 2jr5A3 MET 1 HG3 0.02 -0.00 -0.02 -0.04 2.56 2.52 2jr5A3 MET 1 HE3 -0.08 0.01 0.01 -0.04 2.10 2.00 2jr5A3 TYR 2 H -0.64 0.22 0.10 -0.55 8.29 7.42 2jr5A3 TYR 2 HA -0.04 0.12 0.90 -0.75 4.56 4.78 2jr5A3 TYR 2 HB2 -0.05 -0.06 -0.03 -0.04 3.06 2.88 2jr5A3 TYR 2 HB3 -0.06 0.12 -0.21 -0.04 2.98 2.79 2jr5A3 TYR 2 HD2 -0.25 0.03 -0.23 -0.04 7.15 6.66 2jr5A3 TYR 2 HE2 -0.93 0.02 -0.08 -0.04 6.85 5.81 2jr5A3 THR 3 H 0.08 0.08 0.17 -0.55 8.28 8.05 2jr5A3 THR 3 HA -0.01 0.32 0.88 -0.75 4.39 4.83 2jr5A3 THR 3 HB 0.01 -0.08 0.23 -0.04 4.32 4.44 2jr5A3 THR 3 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 2jr5A3 ALA 4 H 0.03 0.24 0.17 -0.55 8.40 8.29 2jr5A3 ALA 4 HA 0.06 0.14 0.44 -0.75 4.34 4.22 2jr5A3 ALA 4 HB3 0.03 0.05 0.10 -0.04 1.41 1.54 2jr5A3 GLU 5 H 0.02 0.05 -0.22 -0.55 8.60 7.90 2jr5A3 GLU 5 HA -0.00 0.15 0.42 -0.75 4.29 4.10 2jr5A3 GLU 5 HB2 0.00 -0.07 0.07 -0.04 2.09 2.06 2jr5A3 GLU 5 HB3 -0.02 0.09 0.01 -0.04 1.99 2.04 2jr5A3 GLU 5 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 2jr5A3 GLU 5 HG3 0.00 -0.10 0.07 -0.04 2.34 2.27 2jr5A3 GLN 6 H 0.04 0.01 -0.18 -0.55 8.47 7.79 2jr5A3 GLN 6 HA -0.00 0.13 0.47 -0.75 4.36 4.20 2jr5A3 GLN 6 HB2 0.12 0.03 0.13 -0.04 2.15 2.39 2jr5A3 GLN 6 HB3 0.05 0.10 0.07 -0.04 2.02 2.19 2jr5A3 GLN 6 HG2 0.03 0.07 0.04 -0.04 2.40 2.50 2jr5A3 GLN 6 HG3 0.04 -0.19 0.13 -0.04 2.39 2.33 2jr5A3 GLN 6 HE21 0.05 0.30 0.08 -0.04 6.97 7.36 2jr5A3 GLN 6 HE22 0.03 -0.12 0.05 -0.04 7.69 7.61 2jr5A3 LYS 7 H 0.06 0.48 -0.22 -0.55 8.42 8.18 2jr5A3 LYS 7 HA -0.04 0.05 0.38 -0.75 4.32 3.95 2jr5A3 LYS 7 HB2 0.06 0.05 0.12 -0.04 1.87 2.05 2jr5A3 LYS 7 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.76 2jr5A3 LYS 7 HG2 -0.10 -0.01 -0.06 -0.04 1.46 1.26 2jr5A3 LYS 7 HG3 0.22 0.18 -0.15 -0.04 1.46 1.67 2jr5A3 LYS 7 HD2 0.27 0.04 -0.12 -0.04 1.69 1.84 2jr5A3 LYS 7 HD3 0.11 -0.07 -0.13 -0.04 1.68 1.55 2jr5A3 LYS 7 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 2jr5A3 LYS 7 HE3 0.03 0.00 -0.06 -0.04 2.99 2.93 2jr5A3 ALA 8 H 0.02 0.39 -0.40 -0.55 8.40 7.86 2jr5A3 ALA 8 HA 0.11 0.03 0.45 -0.75 4.34 4.18 2jr5A3 ALA 8 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 2jr5A3 ARG 9 H -0.04 0.29 -0.28 -0.55 8.46 7.88 2jr5A3 ARG 9 HA -0.15 0.05 0.42 -0.75 4.34 3.91 2jr5A3 ARG 9 HB2 -0.04 0.16 0.14 -0.04 1.90 2.12 2jr5A3 ARG 9 HB3 -0.06 0.00 0.04 -0.04 1.80 1.74 2jr5A3 ARG 9 HG2 -0.10 0.10 0.12 -0.04 1.67 1.75 2jr5A3 ARG 9 HG3 -0.08 -0.03 0.04 -0.04 1.67 1.56 2jr5A3 ARG 9 HD2 -0.19 0.02 0.02 -0.04 3.22 3.03 2jr5A3 ARG 9 HD3 -0.34 -0.02 -0.05 -0.04 3.22 2.77 2jr5A3 ILE 10 H 0.01 0.35 -0.23 -0.55 8.25 7.83 2jr5A3 ILE 10 HA 0.01 0.08 0.42 -0.75 4.18 3.93 2jr5A3 ILE 10 HB -0.01 0.13 0.16 -0.04 1.89 2.13 2jr5A3 ILE 10 HG12 -0.06 -0.00 -0.03 -0.04 1.49 1.36 2jr5A3 ILE 10 HG13 -0.05 0.22 0.00 -0.04 1.21 1.35 2jr5A3 ILE 10 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2jr5A3 ILE 10 HD13 -0.22 -0.03 -0.11 -0.04 0.88 0.48 2jr5A3 LYS 11 H 0.11 0.65 -0.12 -0.55 8.42 8.51 2jr5A3 LYS 11 HA 0.07 -0.01 0.39 -0.75 4.32 4.02 2jr5A3 LYS 11 HB2 0.12 0.02 0.13 -0.04 1.87 2.09 2jr5A3 LYS 11 HB3 0.30 0.16 0.14 -0.04 1.79 2.35 2jr5A3 LYS 11 HG2 0.09 -0.02 0.00 -0.04 1.46 1.49 2jr5A3 LYS 11 HG3 0.04 -0.00 -0.09 -0.04 1.46 1.37 2jr5A3 LYS 11 HD2 0.04 -0.02 0.10 -0.04 1.69 1.77 2jr5A3 LYS 11 HD3 0.05 -0.01 0.02 -0.04 1.68 1.71 2jr5A3 LYS 11 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2jr5A3 LYS 11 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2jr5A3 TRP 12 H 0.44 0.39 -0.33 -0.55 7.97 7.92 2jr5A3 TRP 12 HA -0.01 0.02 0.56 -0.75 4.62 4.44 2jr5A3 TRP 12 HB2 -0.01 0.13 0.15 -0.04 3.23 3.46 2jr5A3 TRP 12 HB3 -0.01 -0.01 0.06 -0.04 3.23 3.22 2jr5A3 TRP 12 HD1 -0.01 0.13 0.06 -0.04 7.22 7.36 2jr5A3 TRP 12 HE1 -0.00 -0.05 -0.01 -0.04 10.20 10.09 2jr5A3 TRP 12 HE3 -0.01 0.04 0.02 -0.04 7.59 7.60 2jr5A3 TRP 12 HZ2 -0.00 -0.03 -0.01 -0.04 7.44 7.36 2jr5A3 TRP 12 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 2jr5A3 TRP 12 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.12 2jr5A3 ALA 13 H 0.16 0.28 -0.39 -0.55 8.40 7.91 2jr5A3 ALA 13 HA 0.06 0.13 0.45 -0.75 4.34 4.24 2jr5A3 ALA 13 HB3 0.02 0.07 0.04 -0.04 1.41 1.49 2jr5A3 CYS 14 H 0.05 0.26 -0.56 -0.55 8.50 7.71 2jr5A3 CYS 14 HA -0.01 0.02 0.49 -0.75 4.58 4.33 2jr5A3 CYS 14 HB2 -0.01 0.21 0.12 -0.04 2.97 3.25 2jr5A3 CYS 14 HB3 -0.01 -0.18 0.11 -0.04 2.97 2.85 2jr5A3 ARG 15 H -0.01 0.35 -0.45 -0.55 8.46 7.80 2jr5A3 ARG 15 HA -0.04 -0.07 0.47 -0.75 4.34 3.94 2jr5A3 ARG 15 HB2 -0.10 -0.06 0.07 -0.04 1.90 1.77 2jr5A3 ARG 15 HB3 -0.07 0.21 0.23 -0.04 1.80 2.13 2jr5A3 ARG 15 HG2 -0.05 0.06 -0.08 -0.04 1.67 1.56 2jr5A3 ARG 15 HG3 -0.07 -0.09 -0.06 -0.04 1.67 1.41 2jr5A3 ARG 15 HD2 -0.14 0.05 0.06 -0.04 3.22 3.14 2jr5A3 ARG 15 HD3 -0.10 -0.03 -0.00 -0.04 3.22 3.05 2jr5A3 ARG 16 H -0.03 0.23 -0.00 -0.55 8.46 8.11 2jr5A3 ARG 16 HA -0.02 0.29 0.90 -0.75 4.34 4.76 2jr5A3 ARG 16 HB2 -0.02 0.04 0.11 -0.04 1.90 1.98 2jr5A3 ARG 16 HB3 -0.03 -0.24 0.13 -0.04 1.80 1.62 2jr5A3 ARG 16 HG2 -0.03 0.13 0.07 -0.04 1.67 1.80 2jr5A3 ARG 16 HG3 -0.02 -0.13 0.09 -0.04 1.67 1.58 2jr5A3 ARG 16 HD2 -0.00 0.11 -0.18 -0.04 3.22 3.11 2jr5A3 ARG 16 HD3 -0.01 0.12 -0.47 -0.04 3.22 2.82 2jr5A3 GLY 17 H -0.03 0.06 0.21 -0.55 8.43 8.11 2jr5A3 GLY 17 HA2 -0.07 0.28 0.89 -0.51 4.01 4.60 2jr5A3 GLY 17 HA3 -0.09 0.01 0.33 -0.51 4.01 3.75 2jr5A3 MET 18 H -0.03 0.04 0.14 -0.55 8.47 8.07 2jr5A3 MET 18 HA -0.02 0.21 0.97 -0.75 4.52 4.93 2jr5A3 MET 18 HB2 0.01 0.09 -0.12 -0.04 2.15 2.09 2jr5A3 MET 18 HB3 0.09 0.01 0.20 -0.04 2.03 2.29 2jr5A3 MET 18 HG2 0.28 0.09 -0.01 -0.04 2.63 2.95 2jr5A3 MET 18 HG3 0.09 -0.26 -0.08 -0.04 2.56 2.27 2jr5A3 MET 18 HE3 0.18 0.01 -0.00 -0.04 2.10 2.25 2jr5A3 LEU 19 H -0.02 0.27 0.09 -0.55 8.37 8.17 2jr5A3 LEU 19 HA -0.02 0.19 0.46 -0.75 4.35 4.23 2jr5A3 LEU 19 HB2 -0.02 0.00 0.09 -0.04 1.64 1.68 2jr5A3 LEU 19 HB3 -0.02 0.04 0.03 -0.04 1.64 1.65 2jr5A3 LEU 19 HG -0.04 -0.01 -0.01 -0.04 1.64 1.55 2jr5A3 LEU 19 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 2jr5A3 LEU 19 HD23 -0.05 0.03 -0.05 -0.04 0.89 0.77 2jr5A3 GLU 20 H 0.02 0.09 -0.18 -0.55 8.60 7.97 2jr5A3 GLU 20 HA 0.01 0.11 0.37 -0.75 4.29 4.03 2jr5A3 GLU 20 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 2jr5A3 GLU 20 HB3 0.03 0.08 0.06 -0.04 1.99 2.11 2jr5A3 GLU 20 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 2jr5A3 GLU 20 HG3 0.01 -0.10 0.05 -0.04 2.34 2.27 2jr5A3 LEU 21 H 0.02 0.29 -0.58 -0.55 8.37 7.55 2jr5A3 LEU 21 HA -0.04 0.09 0.48 -0.75 4.35 4.14 2jr5A3 LEU 21 HB2 0.01 0.27 0.15 -0.04 1.64 2.03 2jr5A3 LEU 21 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 2jr5A3 LEU 21 HG 0.09 -0.08 0.03 -0.04 1.64 1.64 2jr5A3 LEU 21 HD13 0.10 -0.01 0.02 -0.04 0.93 1.00 2jr5A3 LEU 21 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2jr5A3 ASP 22 H -0.01 0.40 -0.20 -0.55 8.40 8.05 2jr5A3 ASP 22 HA -0.00 0.01 0.35 -0.75 4.63 4.23 2jr5A3 ASP 22 HB2 -0.01 0.01 0.16 -0.04 2.71 2.83 2jr5A3 ASP 22 HB3 -0.00 0.23 0.20 -0.04 2.70 3.08 2jr5A3 VAL 23 H -0.01 0.24 -0.43 -0.55 8.24 7.49 2jr5A3 VAL 23 HA 0.04 0.06 0.39 -0.75 4.13 3.86 2jr5A3 VAL 23 HB 0.01 0.12 0.06 -0.04 2.12 2.27 2jr5A3 VAL 23 HG13 0.08 -0.00 -0.02 -0.04 0.97 0.98 2jr5A3 VAL 23 HG23 0.02 0.00 0.02 -0.04 0.95 0.95 2jr5A3 VAL 24 H -0.11 0.31 -0.23 -0.55 8.24 7.66 2jr5A3 VAL 24 HA -0.76 0.15 0.62 -0.75 4.13 3.38 2jr5A3 VAL 24 HB -0.74 -0.02 0.14 -0.04 2.12 1.46 2jr5A3 VAL 24 HG13 -0.11 0.00 -0.05 -0.04 0.97 0.77 2jr5A3 VAL 24 HG23 -0.18 0.01 -0.01 -0.04 0.95 0.73 2jr5A3 ILE 25 H -0.09 0.25 -0.30 -0.55 8.25 7.57 2jr5A3 ILE 25 HA -0.02 0.17 0.90 -0.75 4.18 4.48 2jr5A3 ILE 25 HB 0.01 0.00 0.05 -0.04 1.89 1.91 2jr5A3 ILE 25 HG12 -0.07 0.21 -0.09 -0.04 1.49 1.49 2jr5A3 ILE 25 HG13 -0.04 -0.03 -0.11 -0.04 1.21 1.00 2jr5A3 ILE 25 HG23 0.12 -0.00 -0.18 -0.04 0.93 0.83 2jr5A3 ILE 25 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 2jr5A3 MET 26 H 0.06 0.36 0.10 -0.55 8.47 8.44 2jr5A3 MET 26 HA 0.14 0.03 0.20 -0.75 4.52 4.14 2jr5A3 MET 26 HB2 0.06 0.04 0.14 -0.04 2.15 2.34 2jr5A3 MET 26 HB3 0.08 0.10 0.15 -0.04 2.03 2.32 2jr5A3 MET 26 HG2 0.05 -0.04 -0.02 -0.04 2.63 2.58 2jr5A3 MET 26 HG3 0.05 0.02 -0.03 -0.04 2.56 2.55 2jr5A3 MET 26 HE3 0.06 0.02 -0.06 -0.04 2.10 2.08 2jr5A3 PRO 27 HA 0.09 0.05 0.36 -0.51 4.44 4.43 2jr5A3 PRO 27 HB2 0.23 0.07 -0.04 -0.04 2.28 2.50 2jr5A3 PRO 27 HB3 0.09 0.01 0.08 -0.04 2.02 2.15 2jr5A3 PRO 27 HG2 0.20 0.26 0.14 -0.04 2.03 2.58 2jr5A3 PRO 27 HG3 0.11 -0.02 0.08 -0.04 2.03 2.16 2jr5A3 PRO 27 HD2 0.22 0.12 -0.21 -0.04 3.68 3.76 2jr5A3 PRO 27 HD3 0.11 0.15 0.19 -0.04 3.65 4.05 2jr5A3 PHE 28 H 0.54 0.21 -0.54 -0.55 8.34 8.00 2jr5A3 PHE 28 HA -0.16 0.06 0.44 -0.75 4.62 4.20 2jr5A3 PHE 28 HB2 0.04 0.19 -0.00 -0.04 3.15 3.33 2jr5A3 PHE 28 HB3 -0.09 -0.05 0.04 -0.04 3.06 2.92 2jr5A3 PHE 28 HD2 0.03 -0.09 0.01 -0.04 7.28 7.19 2jr5A3 PHE 28 HE2 0.06 0.01 -0.08 -0.04 7.38 7.34 2jr5A3 PHE 28 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.28 2jr5A3 PHE 29 H 0.26 0.54 -0.23 -0.55 8.34 8.35 2jr5A3 PHE 29 HA -0.20 -0.01 0.45 -0.75 4.62 4.11 2jr5A3 PHE 29 HB2 -0.30 0.05 0.05 -0.04 3.15 2.91 2jr5A3 PHE 29 HB3 -0.15 0.19 0.12 -0.04 3.06 3.17 2jr5A3 PHE 29 HD2 -0.67 0.00 -0.05 -0.04 7.28 6.53 2jr5A3 PHE 29 HE2 -0.45 -0.02 -0.09 -0.04 7.38 6.78 2jr5A3 PHE 29 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2jr5A3 GLU 30 H 0.02 0.39 -0.27 -0.55 8.60 8.21 2jr5A3 GLU 30 HA -0.12 0.02 0.36 -0.75 4.29 3.79 2jr5A3 GLU 30 HB2 -0.01 0.19 0.10 -0.04 2.09 2.33 2jr5A3 GLU 30 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 2jr5A3 GLU 30 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 2jr5A3 GLU 30 HG3 0.05 0.17 0.09 -0.04 2.34 2.61 2jr5A3 GLU 31 H -0.07 0.29 -0.42 -0.55 8.60 7.85 2jr5A3 GLU 31 HA -0.04 0.07 0.56 -0.75 4.29 4.12 2jr5A3 GLU 31 HB2 -0.26 0.15 0.18 -0.04 2.09 2.11 2jr5A3 GLU 31 HB3 -0.08 -0.04 0.03 -0.04 1.99 1.87 2jr5A3 GLU 31 HG2 -0.08 -0.05 0.01 -0.04 2.34 2.18 2jr5A3 GLU 31 HG3 -0.14 0.23 0.11 -0.04 2.34 2.51 2jr5A3 CYS 32 H -0.07 0.70 0.07 -0.55 8.50 8.65 2jr5A3 CYS 32 HA 0.04 0.02 0.35 -0.75 4.58 4.24 2jr5A3 CYS 32 HB2 0.07 0.02 0.08 -0.04 2.97 3.09 2jr5A3 CYS 32 HB3 0.10 -0.07 0.01 -0.04 2.97 2.97 2jr5A3 PHE 33 H -0.12 0.66 -0.33 -0.55 8.34 7.99 2jr5A3 PHE 33 HA -0.19 -0.06 0.32 -0.75 4.62 3.93 2jr5A3 PHE 33 HB2 -1.08 -0.00 0.04 -0.04 3.15 2.07 2jr5A3 PHE 33 HB3 -0.36 0.15 0.05 -0.04 3.06 2.85 2jr5A3 PHE 33 HD2 -0.15 0.01 -0.07 -0.04 7.28 7.02 2jr5A3 PHE 33 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 2jr5A3 PHE 33 HZ -0.12 -0.02 0.00 -0.04 7.32 7.15 2jr5A3 ASP 34 H -0.05 0.36 -0.45 -0.55 8.40 7.72 2jr5A3 ASP 34 HA -0.24 0.01 0.42 -0.75 4.63 4.06 2jr5A3 ASP 34 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.74 2jr5A3 ASP 34 HB3 -0.04 0.24 0.16 -0.04 2.70 3.02 2jr5A3 SER 35 H -0.07 0.35 -0.28 -0.55 8.46 7.91 2jr5A3 SER 35 HA -0.07 0.10 0.64 -0.75 4.49 4.40 2jr5A3 SER 35 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 2jr5A3 SER 35 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.93 2jr5A3 LEU 36 H -0.16 0.27 -0.43 -0.55 8.37 7.51 2jr5A3 LEU 36 HA -0.02 0.02 0.88 -0.75 4.35 4.47 2jr5A3 LEU 36 HB2 -0.03 0.07 0.06 -0.04 1.64 1.70 2jr5A3 LEU 36 HB3 0.08 -0.14 -0.06 -0.04 1.64 1.49 2jr5A3 LEU 36 HG 0.05 0.31 -0.23 -0.04 1.64 1.72 2jr5A3 LEU 36 HD13 0.23 -0.02 -0.21 -0.04 0.93 0.89 2jr5A3 LEU 36 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 2jr5A3 THR 37 H -0.02 0.03 0.15 -0.55 8.28 7.90 2jr5A3 THR 37 HA -0.11 0.31 0.74 -0.75 4.39 4.58 2jr5A3 THR 37 HB -0.01 -0.10 0.18 -0.04 4.32 4.35 2jr5A3 THR 37 HG23 -0.03 0.06 0.02 -0.04 1.22 1.22 2jr5A3 GLU 38 H -0.01 0.22 0.17 -0.55 8.60 8.44 2jr5A3 GLU 38 HA 0.14 0.21 0.42 -0.75 4.29 4.31 2jr5A3 GLU 38 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 2jr5A3 GLU 38 HB3 0.07 0.06 0.03 -0.04 1.99 2.11 2jr5A3 GLU 38 HG2 0.02 -0.02 0.12 -0.04 2.34 2.42 2jr5A3 GLU 38 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 2jr5A3 SER 39 H 0.04 0.10 -0.16 -0.55 8.46 7.89 2jr5A3 SER 39 HA 0.05 0.12 0.43 -0.75 4.49 4.34 2jr5A3 SER 39 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2jr5A3 SER 39 HB3 0.03 0.06 0.05 -0.04 3.93 4.03 2jr5A3 GLU 40 H 0.06 0.08 -0.26 -0.55 8.60 7.93 2jr5A3 GLU 40 HA 0.09 0.04 0.42 -0.75 4.29 4.08 2jr5A3 GLU 40 HB2 0.08 0.08 0.13 -0.04 2.09 2.34 2jr5A3 GLU 40 HB3 0.11 0.05 0.03 -0.04 1.99 2.15 2jr5A3 GLU 40 HG2 0.05 0.03 0.02 -0.04 2.34 2.40 2jr5A3 GLU 40 HG3 0.04 -0.10 0.05 -0.04 2.34 2.28 2jr5A3 GLN 41 H 0.16 0.62 -0.19 -0.55 8.47 8.52 2jr5A3 GLN 41 HA 0.44 0.02 0.41 -0.75 4.36 4.48 2jr5A3 GLN 41 HB2 0.62 0.02 -0.00 -0.04 2.15 2.75 2jr5A3 GLN 41 HB3 0.27 -0.00 0.17 -0.04 2.02 2.42 2jr5A3 GLN 41 HG2 0.30 0.09 -0.01 -0.04 2.40 2.75 2jr5A3 GLN 41 HG3 0.24 -0.01 -0.42 -0.04 2.39 2.15 2jr5A3 GLN 41 HE21 0.66 -0.06 0.05 -0.04 6.97 7.58 2jr5A3 GLN 41 HE22 0.53 -0.04 -0.09 -0.04 7.69 8.05 2jr5A3 ASP 42 H 0.14 0.51 -0.28 -0.55 8.40 8.23 2jr5A3 ASP 42 HA 0.10 0.05 0.44 -0.75 4.63 4.47 2jr5A3 ASP 42 HB2 0.08 0.05 0.12 -0.04 2.71 2.91 2jr5A3 ASP 42 HB3 0.07 0.16 0.19 -0.04 2.70 3.08 2jr5A3 ASP 43 H 0.09 0.44 -0.13 -0.55 8.40 8.25 2jr5A3 ASP 43 HA 0.02 0.01 0.38 -0.75 4.63 4.28 2jr5A3 ASP 43 HB2 0.07 0.08 0.19 -0.04 2.71 3.01 2jr5A3 ASP 43 HB3 0.03 -0.04 -0.06 -0.04 2.70 2.59 2jr5A3 PHE 44 H 0.20 0.58 -0.27 -0.55 8.34 8.29 2jr5A3 PHE 44 HA -0.12 -0.01 0.42 -0.75 4.62 4.16 2jr5A3 PHE 44 HB2 0.00 0.05 0.08 -0.04 3.15 3.24 2jr5A3 PHE 44 HB3 -0.20 0.12 0.09 -0.04 3.06 3.03 2jr5A3 PHE 44 HD2 -0.45 -0.00 -0.19 -0.04 7.28 6.60 2jr5A3 PHE 44 HE2 -0.30 0.03 -0.12 -0.04 7.38 6.95 2jr5A3 PHE 44 HZ -0.12 0.03 -0.07 -0.04 7.32 7.11 2jr5A3 VAL 45 H 0.11 0.54 -0.12 -0.55 8.24 8.22 2jr5A3 VAL 45 HA -0.04 0.02 0.42 -0.75 4.13 3.78 2jr5A3 VAL 45 HB 0.04 0.09 0.15 -0.04 2.12 2.36 2jr5A3 VAL 45 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2jr5A3 VAL 45 HG23 0.08 0.08 0.03 -0.04 0.95 1.09 2jr5A3 ALA 46 H -0.01 0.60 -0.19 -0.55 8.40 8.25 2jr5A3 ALA 46 HA -0.03 0.02 0.37 -0.75 4.34 3.94 2jr5A3 ALA 46 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2jr5A3 LEU 47 H -0.15 0.35 -0.43 -0.55 8.37 7.59 2jr5A3 LEU 47 HA -0.14 -0.04 0.44 -0.75 4.35 3.85 2jr5A3 LEU 47 HB2 -0.49 0.30 0.21 -0.04 1.64 1.62 2jr5A3 LEU 47 HB3 -0.33 -0.08 0.01 -0.04 1.64 1.20 2jr5A3 LEU 47 HG -0.18 0.31 0.13 -0.04 1.64 1.85 2jr5A3 LEU 47 HD13 -0.33 -0.04 0.04 -0.04 0.93 0.55 2jr5A3 LEU 47 HD23 -0.16 -0.06 0.02 -0.04 0.89 0.65 2jr5A3 LEU 48 H -0.23 0.39 -0.14 -0.55 8.37 7.84 2jr5A3 LEU 48 HA -0.14 0.05 0.35 -0.75 4.35 3.85 2jr5A3 LEU 48 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 2jr5A3 LEU 48 HB3 -0.07 0.01 0.01 -0.04 1.64 1.55 2jr5A3 LEU 48 HG -0.42 0.13 0.02 -0.04 1.64 1.33 2jr5A3 LEU 48 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.78 2jr5A3 LEU 48 HD23 -0.19 -0.01 -0.11 -0.04 0.89 0.53 2jr5A3 GLU 49 H -0.08 0.30 -0.37 -0.55 8.60 7.91 2jr5A3 GLU 49 HA -0.02 0.05 0.54 -0.75 4.29 4.11 2jr5A3 GLU 49 HB2 -0.04 0.08 0.11 -0.04 2.09 2.21 2jr5A3 GLU 49 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.92 2jr5A3 GLU 49 HG2 -0.03 0.14 -0.03 -0.04 2.34 2.38 2jr5A3 GLU 49 HG3 -0.02 -0.11 -0.05 -0.04 2.34 2.12 2jr5A3 SER 50 H -0.07 0.24 -0.56 -0.55 8.46 7.52 2jr5A3 SER 50 HA -0.03 0.08 0.80 -0.75 4.49 4.58 2jr5A3 SER 50 HB2 -0.05 0.02 0.12 -0.04 3.95 4.01 2jr5A3 SER 50 HB3 -0.06 0.19 0.18 -0.04 3.93 4.20 2jr5A3 ASP 51 H -0.02 -0.02 0.17 -0.55 8.40 7.98 2jr5A3 ASP 51 HA -0.02 0.28 0.74 -0.75 4.63 4.87 2jr5A3 ASP 51 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 2jr5A3 ASP 51 HB3 -0.01 -0.08 0.08 -0.04 2.70 2.65 2jr5A3 ASP 52 H -0.02 0.12 0.08 -0.55 8.40 8.04 2jr5A3 ASP 52 HA 0.01 0.22 0.91 -0.75 4.63 5.00 2jr5A3 ASP 52 HB2 0.07 -0.06 0.15 -0.04 2.71 2.83 2jr5A3 ASP 52 HB3 -0.01 0.20 -0.05 -0.04 2.70 2.81 2jr5A3 PRO 53 HA 0.04 0.20 0.45 -0.51 4.44 4.61 2jr5A3 PRO 53 HB2 0.04 0.06 0.04 -0.04 2.28 2.38 2jr5A3 PRO 53 HB3 0.01 0.11 0.06 -0.04 2.02 2.16 2jr5A3 PRO 53 HG2 0.02 0.09 0.06 -0.04 2.03 2.15 2jr5A3 PRO 53 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 2jr5A3 PRO 53 HD2 0.03 -0.01 0.04 -0.04 3.68 3.70 2jr5A3 PRO 53 HD3 0.00 0.05 -0.67 -0.04 3.65 2.99 2jr5A3 ASP 54 H 0.08 0.22 0.08 -0.55 8.40 8.23 2jr5A3 ASP 54 HA 0.17 0.17 0.50 -0.75 4.63 4.72 2jr5A3 ASP 54 HB2 0.13 0.10 0.08 -0.04 2.71 2.98 2jr5A3 ASP 54 HB3 0.13 0.02 0.04 -0.04 2.70 2.85 2jr5A3 LEU 55 H 0.10 0.12 -0.26 -0.55 8.37 7.79 2jr5A3 LEU 55 HA 0.09 0.05 0.32 -0.75 4.35 4.06 2jr5A3 LEU 55 HB2 -0.03 0.06 0.06 -0.04 1.64 1.70 2jr5A3 LEU 55 HB3 0.05 0.02 -0.02 -0.04 1.64 1.65 2jr5A3 LEU 55 HG -0.10 -0.05 0.00 -0.04 1.64 1.45 2jr5A3 LEU 55 HD13 -0.15 0.03 -0.06 -0.04 0.93 0.71 2jr5A3 LEU 55 HD23 0.01 0.00 -0.21 -0.04 0.89 0.65 2jr5A3 PHE 56 H 0.24 0.26 -0.49 -0.55 8.34 7.80 2jr5A3 PHE 56 HA 0.04 0.04 0.37 -0.75 4.62 4.32 2jr5A3 PHE 56 HB2 0.02 0.21 0.20 -0.04 3.15 3.54 2jr5A3 PHE 56 HB3 0.04 0.14 0.09 -0.04 3.06 3.29 2jr5A3 PHE 56 HD2 0.02 -0.00 -0.06 -0.04 7.28 7.19 2jr5A3 PHE 56 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 2jr5A3 PHE 56 HZ 0.03 0.01 -0.01 -0.04 7.32 7.30 2jr5A3 ALA 57 H 0.24 0.23 -0.60 -0.55 8.40 7.72 2jr5A3 ALA 57 HA 0.04 0.11 0.34 -0.75 4.34 4.07 2jr5A3 ALA 57 HB3 0.08 0.06 -0.04 -0.04 1.41 1.48 2jr5A3 TRP 58 H 0.38 0.44 -0.19 -0.55 7.97 8.05 2jr5A3 TRP 58 HA -0.00 -0.09 0.58 -0.75 4.62 4.36 2jr5A3 TRP 58 HB2 -0.01 0.16 0.15 -0.04 3.23 3.48 2jr5A3 TRP 58 HB3 -0.01 0.03 -0.03 -0.04 3.23 3.18 2jr5A3 TRP 58 HD1 0.01 0.47 -0.10 -0.04 7.22 7.56 2jr5A3 TRP 58 HE1 0.01 -0.12 -0.26 -0.04 10.20 9.79 2jr5A3 TRP 58 HE3 0.00 0.06 -0.03 -0.04 7.59 7.58 2jr5A3 TRP 58 HZ2 0.01 -0.41 -0.02 -0.04 7.44 6.97 2jr5A3 TRP 58 HZ3 0.01 0.04 -0.05 -0.04 7.13 7.09 2jr5A3 TRP 58 HH2 0.01 0.02 -0.06 -0.04 7.19 7.12 2jr5A3 VAL 59 H 0.09 0.37 -0.23 -0.55 8.24 7.92 2jr5A3 VAL 59 HA 0.02 0.07 0.44 -0.75 4.13 3.91 2jr5A3 VAL 59 HB -0.26 0.14 0.08 -0.04 2.12 2.04 2jr5A3 VAL 59 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.76 2jr5A3 VAL 59 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 2jr5A3 MET 60 H -0.12 0.18 -0.39 -0.55 8.47 7.60 2jr5A3 MET 60 HA -0.10 0.13 0.65 -0.75 4.52 4.45 2jr5A3 MET 60 HB2 -0.07 0.00 0.03 -0.04 2.15 2.07 2jr5A3 MET 60 HB3 -0.05 -0.02 0.04 -0.04 2.03 1.96 2jr5A3 MET 60 HG2 -0.20 -0.01 -0.04 -0.04 2.63 2.34 2jr5A3 MET 60 HG3 -0.47 0.18 0.01 -0.04 2.56 2.24 2jr5A3 MET 60 HE3 0.11 -0.01 -0.13 -0.04 2.10 2.03 2jr5A3 GLY 61 H -0.05 0.03 -0.53 -0.55 8.43 7.34 2jr5A3 GLY 61 HA2 -0.11 0.03 0.31 -0.51 4.01 3.73 2jr5A3 GLY 61 HA3 -0.07 0.11 0.47 -0.51 4.01 4.01 2jr5A3 HIS 62 H -0.14 0.54 0.16 -0.55 8.41 8.42 2jr5A3 HIS 62 HA -0.23 0.12 0.44 -0.75 4.63 4.20 2jr5A3 HIS 62 HB2 -0.10 0.11 -0.38 -0.04 3.26 2.84 2jr5A3 HIS 62 HB3 -0.10 -0.07 0.03 -0.04 3.20 3.02 2jr5A3 HIS 62 HD2 -0.12 -0.02 0.02 -0.04 6.97 6.80 2jr5A3 HIS 62 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.64 2jr5A3 GLY 63 H -0.66 0.07 -0.04 -0.55 8.43 7.26 2jr5A3 GLY 63 HA2 -0.15 0.20 0.67 -0.51 4.01 4.22 2jr5A3 GLY 63 HA3 -0.69 -0.02 0.12 -0.51 4.01 2.91 2jr5A3 ARG 64 H 0.20 0.11 -0.03 -0.55 8.46 8.20 2jr5A3 ARG 64 HA 0.19 0.09 0.59 -0.75 4.34 4.45 2jr5A3 ARG 64 HB2 0.09 0.05 0.00 -0.04 1.90 2.00 2jr5A3 ARG 64 HB3 -0.03 0.14 -0.15 -0.04 1.80 1.72 2jr5A3 ARG 64 HG2 0.03 -0.04 -0.09 -0.04 1.67 1.53 2jr5A3 ARG 64 HG3 0.09 -0.04 0.11 -0.04 1.67 1.78 2jr5A3 ARG 64 HD2 0.03 0.00 -0.04 -0.04 3.22 3.18 2jr5A3 ARG 64 HD3 0.01 0.06 -0.09 -0.04 3.22 3.16 2jr5A3 CYS 65 H 1.05 0.11 -0.02 -0.55 8.50 9.09 2jr5A3 CYS 65 HA 0.18 0.09 0.53 -0.75 4.58 4.63 2jr5A3 CYS 65 HB2 -0.03 0.04 -0.02 -0.04 2.97 2.92 2jr5A3 CYS 65 HB3 -0.06 -0.08 0.09 -0.04 2.97 2.88 2jr5A3 GLU 66 H 0.04 0.10 0.16 -0.55 8.60 8.35 2jr5A3 GLU 66 HA 0.06 0.15 0.41 -0.75 4.29 4.15 2jr5A3 GLU 66 HB2 0.01 -0.09 0.14 -0.04 2.09 2.11 2jr5A3 GLU 66 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 2jr5A3 GLU 66 HG2 0.03 -0.06 0.14 -0.04 2.34 2.40 2jr5A3 GLU 66 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 2jr5A3 ASN 67 H 0.01 0.06 -0.02 -0.55 8.53 8.04 2jr5A3 ASN 67 HA 0.04 0.32 0.76 -0.75 4.76 5.12 2jr5A3 ASN 67 HB2 0.01 -0.06 0.12 -0.04 2.88 2.92 2jr5A3 ASN 67 HB3 0.01 0.17 -0.07 -0.04 2.79 2.86 2jr5A3 ASN 67 HD21 0.00 0.08 0.00 -0.04 7.03 7.07 2jr5A3 ASN 67 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 2jr5A3 LEU 68 H 0.03 0.28 0.13 -0.55 8.37 8.26 2jr5A3 LEU 68 HA 0.00 0.10 0.41 -0.75 4.35 4.11 2jr5A3 LEU 68 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 2jr5A3 LEU 68 HB3 0.05 0.05 0.05 -0.04 1.64 1.75 2jr5A3 LEU 68 HG 0.09 0.02 0.01 -0.04 1.64 1.72 2jr5A3 LEU 68 HD13 0.08 0.03 -0.01 -0.04 0.93 0.99 2jr5A3 LEU 68 HD23 0.23 0.01 -0.08 -0.04 0.89 1.00 2jr5A3 GLY 69 H -0.00 0.08 -0.21 -0.55 8.43 7.75 2jr5A3 GLY 69 HA2 -0.00 0.15 0.46 -0.51 4.01 4.11 2jr5A3 GLY 69 HA3 -0.00 0.09 0.25 -0.51 4.01 3.84 2jr5A3 LEU 70 H -0.06 0.14 -0.23 -0.55 8.37 7.67 2jr5A3 LEU 70 HA -0.08 0.15 0.48 -0.75 4.35 4.15 2jr5A3 LEU 70 HB2 -0.13 0.02 0.09 -0.04 1.64 1.59 2jr5A3 LEU 70 HB3 -0.16 0.05 0.02 -0.04 1.64 1.51 2jr5A3 LEU 70 HG -0.05 -0.09 0.01 -0.04 1.64 1.48 2jr5A3 LEU 70 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 2jr5A3 LEU 70 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.80 2jr5A3 ALA 71 H -0.19 0.15 -0.35 -0.55 8.40 7.47 2jr5A3 ALA 71 HA -0.77 0.04 0.39 -0.75 4.34 3.24 2jr5A3 ALA 71 HB3 -0.64 0.04 0.07 -0.04 1.41 0.84 2jr5A3 ALA 72 H -0.10 0.48 -0.31 -0.55 8.40 7.92 2jr5A3 ALA 72 HA -0.00 0.03 0.37 -0.75 4.34 3.99 2jr5A3 ALA 72 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 2jr5A3 MET 73 H -0.04 0.26 -0.51 -0.55 8.47 7.63 2jr5A3 MET 73 HA 0.18 0.08 0.41 -0.75 4.52 4.43 2jr5A3 MET 73 HB2 -0.05 0.09 0.09 -0.04 2.15 2.24 2jr5A3 MET 73 HB3 0.51 -0.00 0.02 -0.04 2.03 2.51 2jr5A3 MET 73 HG2 0.02 0.07 0.12 -0.04 2.63 2.79 2jr5A3 MET 73 HG3 0.09 -0.02 -0.02 -0.04 2.56 2.57 2jr5A3 MET 73 HE3 0.09 0.02 0.02 -0.04 2.10 2.18 2jr5A3 VAL 74 H -0.14 0.26 -0.14 -0.55 8.24 7.67 2jr5A3 VAL 74 HA 0.01 0.07 0.45 -0.75 4.13 3.90 2jr5A3 VAL 74 HB -0.31 0.11 0.10 -0.04 2.12 1.98 2jr5A3 VAL 74 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.88 2jr5A3 VAL 74 HG23 -0.32 0.02 0.04 -0.04 0.95 0.65 2jr5A3 ASP 75 H -0.04 0.56 -0.19 -0.55 8.40 8.19 2jr5A3 ASP 75 HA 0.11 0.03 0.35 -0.75 4.63 4.36 2jr5A3 ASP 75 HB2 0.07 0.01 0.05 -0.04 2.71 2.80 2jr5A3 ASP 75 HB3 0.05 0.17 0.18 -0.04 2.70 3.06 2jr5A3 LYS 76 H 0.11 0.51 -0.25 -0.55 8.42 8.23 2jr5A3 LYS 76 HA 0.15 0.03 0.38 -0.75 4.32 4.12 2jr5A3 LYS 76 HB2 0.18 0.12 0.11 -0.04 1.87 2.24 2jr5A3 LYS 76 HB3 0.20 -0.03 0.05 -0.04 1.79 1.96 2jr5A3 LYS 76 HG2 0.10 -0.06 0.02 -0.04 1.46 1.48 2jr5A3 LYS 76 HG3 0.10 0.36 0.13 -0.04 1.46 2.01 2jr5A3 LYS 76 HD2 0.11 -0.02 -0.04 -0.04 1.69 1.71 2jr5A3 LYS 76 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 2jr5A3 LYS 76 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 2jr5A3 LYS 76 HE3 0.07 -0.04 -0.08 -0.04 2.99 2.89 2jr5A3 ILE 77 H 0.18 0.34 -0.28 -0.55 8.25 7.94 2jr5A3 ILE 77 HA 0.35 0.05 0.57 -0.75 4.18 4.39 2jr5A3 ILE 77 HB 0.10 0.09 0.21 -0.04 1.89 2.25 2jr5A3 ILE 77 HG12 0.25 -0.04 0.02 -0.04 1.49 1.68 2jr5A3 ILE 77 HG13 0.26 0.24 0.11 -0.04 1.21 1.78 2jr5A3 ILE 77 HG23 -0.07 -0.00 -0.01 -0.04 0.93 0.80 2jr5A3 ILE 77 HD13 0.27 -0.04 -0.03 -0.04 0.88 1.04 2jr5A3 VAL 78 H 0.13 0.75 -0.01 -0.55 8.24 8.56 2jr5A3 VAL 78 HA 0.09 0.00 0.41 -0.75 4.13 3.87 2jr5A3 VAL 78 HB 0.11 0.08 0.12 -0.04 2.12 2.39 2jr5A3 VAL 78 HG13 0.07 -0.00 -0.06 -0.04 0.97 0.93 2jr5A3 VAL 78 HG23 0.09 0.06 -0.03 -0.04 0.95 1.03 2jr5A3 ALA 79 H 0.14 0.60 -0.20 -0.55 8.40 8.39 2jr5A3 ALA 79 HA 0.05 0.01 0.40 -0.75 4.34 4.05 2jr5A3 ALA 79 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2jr5A3 HIS 80 H 0.30 0.41 -0.28 -0.55 8.41 8.30 2jr5A3 HIS 80 HA 0.06 0.04 0.56 -0.75 4.63 4.53 2jr5A3 HIS 80 HB2 0.39 0.18 0.26 -0.04 3.26 4.05 2jr5A3 HIS 80 HB3 -0.07 -0.06 0.03 -0.04 3.20 3.05 2jr5A3 HIS 80 HD2 -0.16 -0.03 0.03 -0.04 6.97 6.77 2jr5A3 HIS 80 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.66 2jr5A3 ASN 81 H 0.34 0.66 0.02 -0.55 8.53 9.00 2jr5A3 ASN 81 HA 0.32 0.00 0.40 -0.75 4.76 4.73 2jr5A3 ASN 81 HB2 0.07 0.07 0.11 -0.04 2.88 3.09 2jr5A3 ASN 81 HB3 0.08 0.05 0.15 -0.04 2.79 3.02 2jr5A3 ASN 81 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 2jr5A3 ASN 81 HD22 -0.09 -0.01 -0.04 -0.04 7.74 7.56 2jr5A3 LEU 82 H 0.10 0.75 -0.19 -0.55 8.37 8.49 2jr5A3 LEU 82 HA 0.03 0.01 0.35 -0.75 4.35 3.99 2jr5A3 LEU 82 HB2 0.05 0.14 0.12 -0.04 1.64 1.91 2jr5A3 LEU 82 HB3 0.04 0.11 0.09 -0.04 1.64 1.84 2jr5A3 LEU 82 HG 0.04 -0.04 -0.12 -0.04 1.64 1.48 2jr5A3 LEU 82 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2jr5A3 LEU 82 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2jr5A3 SER 83 H 0.07 0.37 -0.40 -0.55 8.46 7.96 2jr5A3 SER 83 HA 0.04 0.04 0.47 -0.75 4.49 4.29 2jr5A3 SER 83 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 2jr5A3 SER 83 HB3 0.05 0.14 0.11 -0.04 3.93 4.18 2jr5A3 LYS 84 H 0.10 0.35 -0.16 -0.55 8.42 8.16 2jr5A3 LYS 84 HA 0.09 0.03 0.60 -0.75 4.32 4.28 2jr5A3 LYS 84 HB2 0.13 0.15 0.17 -0.04 1.87 2.28 2jr5A3 LYS 84 HB3 0.11 -0.04 0.06 -0.04 1.79 1.89 2jr5A3 LYS 84 HG2 0.10 -0.04 0.03 -0.04 1.46 1.51 2jr5A3 LYS 84 HG3 0.15 0.13 0.06 -0.04 1.46 1.76 2jr5A3 LYS 84 HD2 0.40 0.00 -0.01 -0.04 1.69 2.05 2jr5A3 LYS 84 HD3 0.18 -0.02 0.00 -0.04 1.68 1.80 2jr5A3 LYS 84 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 2jr5A3 LYS 84 HE3 0.20 -0.02 -0.03 -0.04 2.99 3.10 2jr5A3 VAL 85 H 0.05 0.52 -0.20 -0.55 8.24 8.07 2jr5A3 VAL 85 HA 0.02 0.08 0.43 -0.75 4.13 3.90 2jr5A3 VAL 85 HB 0.01 0.12 0.15 -0.04 2.12 2.36 2jr5A3 VAL 85 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2jr5A3 VAL 85 HG23 -0.16 0.05 -0.06 -0.04 0.95 0.74 2jr5A3 ARG 86 H 0.08 0.43 -0.21 -0.55 8.46 8.21 2jr5A3 ARG 86 HA 0.20 0.08 0.56 -0.75 4.34 4.43 2jr5A3 ARG 86 HB2 0.05 -0.06 0.05 -0.04 1.90 1.90 2jr5A3 ARG 86 HB3 0.08 0.00 0.07 -0.04 1.80 1.91 2jr5A3 ARG 86 HG2 0.05 0.03 0.29 -0.04 1.67 2.00 2jr5A3 ARG 86 HG3 0.05 0.06 -0.08 -0.04 1.67 1.65 2jr5A3 ARG 86 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 2jr5A3 ARG 86 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 2jr5A3 LEU 87 H 0.09 0.41 -0.26 -0.55 8.37 8.06 2jr5A3 LEU 87 HA 0.07 -0.01 0.49 -0.75 4.35 4.14 2jr5A3 LEU 87 HB2 0.07 0.21 0.23 -0.04 1.64 2.11 2jr5A3 LEU 87 HB3 0.09 0.07 0.17 -0.04 1.64 1.92 2jr5A3 LEU 87 HG 0.05 -0.04 0.06 -0.04 1.64 1.67 2jr5A3 LEU 87 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 2jr5A3 LEU 87 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.77 2jr5A3 GLU 88 H 0.13 0.62 -0.21 -0.55 8.60 8.60 2jr5A3 GLU 88 HA 0.19 0.12 0.83 -0.75 4.29 4.68 2jr5A3 GLU 88 HB2 0.19 0.11 0.18 -0.04 2.09 2.53 2jr5A3 GLU 88 HB3 0.37 -0.06 0.09 -0.04 1.99 2.35 2jr5A3 GLU 88 HG2 0.16 0.01 -0.03 -0.04 2.34 2.44 2jr5A3 GLU 88 HG3 0.14 -0.03 -0.09 -0.04 2.34 2.31 2jr5A3 HIS 89 H 0.20 0.28 -0.36 -0.55 8.41 7.98 2jr5A3 HIS 89 HA 0.05 0.27 0.63 -0.75 4.63 4.83 2jr5A3 HIS 89 HB2 0.04 0.16 0.13 -0.04 3.26 3.56 2jr5A3 HIS 89 HB3 0.03 -0.08 0.21 -0.04 3.20 3.32 2jr5A3 HIS 89 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.89 2jr5A3 HIS 89 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 2jr5A3 HIS 90 H -0.44 0.63 0.14 -0.55 8.41 8.19 2jr5A3 HIS 90 HA -0.30 0.11 0.54 -0.75 4.63 4.23 2jr5A3 HIS 90 HB2 -0.17 -0.14 0.14 -0.04 3.26 3.04 2jr5A3 HIS 90 HB3 -0.11 0.04 -0.15 -0.04 3.20 2.94 2jr5A3 HIS 90 HD2 -0.02 -0.11 -0.28 -0.04 6.97 6.50 2jr5A3 HIS 90 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61 2jr5A3 HIS 91 H -0.18 0.09 0.11 -0.55 8.41 7.89 2jr5A3 HIS 91 HA -0.13 -0.02 0.40 -0.75 4.63 4.12 2jr5A3 HIS 91 HB2 0.08 -0.01 0.11 -0.04 3.26 3.40 2jr5A3 HIS 91 HB3 0.05 0.14 0.01 -0.04 3.20 3.36 2jr5A3 HIS 91 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 2jr5A3 HIS 91 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2jr5A3 HIS 92 H 0.05 0.01 0.27 -0.55 8.41 8.20 2jr5A3 HIS 92 HA -0.01 0.22 0.89 -0.75 4.63 4.98 2jr5A3 HIS 92 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.28 2jr5A3 HIS 92 HB3 -0.02 -0.05 0.07 -0.04 3.20 3.16 2jr5A3 HIS 92 HD2 -0.11 -0.09 0.07 -0.04 6.97 6.80 2jr5A3 HIS 92 HE1 -0.21 0.10 0.12 -0.04 7.75 7.71 2jr5A3 HIS 93 H 0.22 -0.05 0.14 -0.55 8.41 8.18 2jr5A3 HIS 93 HA 0.09 0.08 0.75 -0.75 4.63 4.79 2jr5A3 HIS 93 HB2 0.05 0.03 0.10 -0.04 3.26 3.40 2jr5A3 HIS 93 HB3 0.03 -0.01 0.16 -0.04 3.20 3.34 2jr5A3 HIS 93 HD2 0.05 0.00 0.01 -0.04 6.97 6.99 2jr5A3 HIS 93 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 2jr5A3 HIS 94 H -0.16 0.13 0.06 -0.55 8.41 7.89 2jr5A3 HIS 94 HA -0.11 0.25 0.69 -0.75 4.63 4.71 2jr5A3 HIS 94 HB2 -0.01 0.09 -0.28 -0.04 3.26 3.01 2jr5A3 HIS 94 HB3 -0.06 -0.00 0.02 -0.04 3.20 3.12 2jr5A3 HIS 94 HD2 0.01 0.04 -0.05 -0.04 6.97 6.92 2jr5A3 HIS 94 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.68