============================================================================= 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 2.089 12.504 5.298 -99.200 -91.000 TRP 12 1.040 11.765 3.568 11.573 -99.200 -91.000 TRP6 12 1.020 13.068 2.298 13.061 -99.200 -91.000 PHE 28 1.000 1.410 2.965 -5.131 -99.200 -91.000 PHE 29 1.000 3.852 8.464 1.377 -99.200 -91.000 PHE 33 1.000 2.865 13.573 -0.039 -99.200 -91.000 PHE 44 1.000 -0.392 4.050 3.430 -99.200 -91.000 PHE 56 1.000 -0.578 -11.294 1.086 -99.200 -91.000 TRP 58 1.040 -9.972 -6.351 0.142 -99.200 -91.000 TRP6 58 1.020 -11.495 -4.936 -0.979 -99.200 -91.000 HIS 62 0.900 -11.081 -16.198 -1.855 -99.200 -91.000 HIS 80 0.900 1.935 2.860 -10.316 -99.200 -91.000 HIS 89 0.900 2.027 -12.025 -17.897 -99.200 -91.000 HIS 90 0.900 0.857 -11.347 -10.785 -99.200 -91.000 HIS 91 0.900 7.934 -14.264 -11.546 -99.200 -91.000 HIS 92 0.900 2.793 -12.805 -3.387 -99.200 -91.000 HIS 93 0.900 0.827 -18.328 -4.863 -99.200 -91.000 HIS 94 0.900 -2.077 -18.159 -11.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr5A1 MET 1 HA 0.11 -0.18 0.25 -0.75 4.52 3.95 2jr5A1 MET 1 HB2 0.07 0.04 0.12 -0.04 2.15 2.34 2jr5A1 MET 1 HB3 0.08 -0.04 -0.01 -0.04 2.03 2.02 2jr5A1 MET 1 HG2 0.04 -0.07 0.07 -0.04 2.63 2.62 2jr5A1 MET 1 HG3 0.03 0.02 0.06 -0.04 2.56 2.64 2jr5A1 MET 1 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 2jr5A1 TYR 2 H 0.19 0.00 0.06 -0.55 8.29 8.00 2jr5A1 TYR 2 HA 0.11 -0.07 0.36 -0.75 4.56 4.21 2jr5A1 TYR 2 HB2 0.29 -0.02 -0.46 -0.04 3.06 2.84 2jr5A1 TYR 2 HB3 0.27 0.11 -0.02 -0.04 2.98 3.30 2jr5A1 TYR 2 HD2 0.13 0.00 -0.04 -0.04 7.15 7.20 2jr5A1 TYR 2 HE2 0.18 -0.01 -0.09 -0.04 6.85 6.90 2jr5A1 THR 3 H -0.38 0.13 0.20 -0.55 8.28 7.69 2jr5A1 THR 3 HA 0.04 0.33 0.85 -0.75 4.39 4.85 2jr5A1 THR 3 HB -0.03 -0.11 0.15 -0.04 4.32 4.29 2jr5A1 THR 3 HG23 -0.02 0.05 -0.17 -0.04 1.22 1.04 2jr5A1 ALA 4 H 0.02 0.29 0.17 -0.55 8.40 8.33 2jr5A1 ALA 4 HA 0.03 0.15 0.57 -0.75 4.34 4.33 2jr5A1 ALA 4 HB3 0.02 0.05 0.10 -0.04 1.41 1.53 2jr5A1 GLU 5 H -0.02 0.07 -0.17 -0.55 8.60 7.93 2jr5A1 GLU 5 HA -0.02 0.15 0.44 -0.75 4.29 4.11 2jr5A1 GLU 5 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 2jr5A1 GLU 5 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.88 2jr5A1 GLU 5 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 2jr5A1 GLU 5 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 2jr5A1 GLN 6 H -0.13 0.05 -0.24 -0.55 8.47 7.60 2jr5A1 GLN 6 HA -0.12 0.11 0.46 -0.75 4.36 4.05 2jr5A1 GLN 6 HB2 -0.35 -0.03 0.12 -0.04 2.15 1.85 2jr5A1 GLN 6 HB3 -0.71 0.10 0.15 -0.04 2.02 1.53 2jr5A1 GLN 6 HG2 -0.68 -0.02 -0.00 -0.04 2.40 1.66 2jr5A1 GLN 6 HG3 -0.21 0.03 -0.12 -0.04 2.39 2.06 2jr5A1 GLN 6 HE21 -0.15 -0.03 0.00 -0.04 6.97 6.75 2jr5A1 GLN 6 HE22 -0.07 0.04 -0.01 -0.04 7.69 7.61 2jr5A1 LYS 7 H -0.03 0.31 -0.26 -0.55 8.42 7.88 2jr5A1 LYS 7 HA -0.01 0.04 0.39 -0.75 4.32 3.99 2jr5A1 LYS 7 HB2 0.05 0.16 0.17 -0.04 1.87 2.20 2jr5A1 LYS 7 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 2jr5A1 LYS 7 HG2 0.36 -0.01 0.01 -0.04 1.46 1.78 2jr5A1 LYS 7 HG3 0.23 0.14 0.07 -0.04 1.46 1.85 2jr5A1 LYS 7 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.56 2jr5A1 LYS 7 HD3 0.04 -0.06 0.00 -0.04 1.68 1.61 2jr5A1 LYS 7 HE2 0.08 0.00 -0.01 -0.04 2.99 3.01 2jr5A1 LYS 7 HE3 0.27 0.01 -0.04 -0.04 2.99 3.19 2jr5A1 ALA 8 H 0.01 0.35 -0.41 -0.55 8.40 7.80 2jr5A1 ALA 8 HA 0.11 0.04 0.44 -0.75 4.34 4.18 2jr5A1 ALA 8 HB3 0.08 0.06 0.11 -0.04 1.41 1.62 2jr5A1 ARG 9 H 0.00 0.31 -0.28 -0.55 8.46 7.94 2jr5A1 ARG 9 HA 0.01 0.05 0.41 -0.75 4.34 4.06 2jr5A1 ARG 9 HB2 -0.03 0.14 0.13 -0.04 1.90 2.09 2jr5A1 ARG 9 HB3 -0.04 0.00 0.05 -0.04 1.80 1.76 2jr5A1 ARG 9 HG2 -0.10 -0.02 0.03 -0.04 1.67 1.54 2jr5A1 ARG 9 HG3 -0.06 0.13 0.15 -0.04 1.67 1.84 2jr5A1 ARG 9 HD2 -0.07 -0.02 0.03 -0.04 3.22 3.12 2jr5A1 ARG 9 HD3 -0.07 0.02 0.00 -0.04 3.22 3.12 2jr5A1 ILE 10 H -0.00 0.31 -0.29 -0.55 8.25 7.72 2jr5A1 ILE 10 HA -0.04 0.06 0.42 -0.75 4.18 3.87 2jr5A1 ILE 10 HB -0.15 0.20 0.15 -0.04 1.89 2.05 2jr5A1 ILE 10 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.38 2jr5A1 ILE 10 HG13 -0.04 0.17 0.07 -0.04 1.21 1.37 2jr5A1 ILE 10 HG23 -0.12 -0.01 -0.11 -0.04 0.93 0.65 2jr5A1 ILE 10 HD13 -0.37 -0.02 -0.04 -0.04 0.88 0.40 2jr5A1 LYS 11 H 0.05 0.44 -0.16 -0.55 8.42 8.18 2jr5A1 LYS 11 HA -0.01 -0.01 0.32 -0.75 4.32 3.87 2jr5A1 LYS 11 HB2 0.03 0.02 0.13 -0.04 1.87 2.00 2jr5A1 LYS 11 HB3 0.12 0.17 0.16 -0.04 1.79 2.20 2jr5A1 LYS 11 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.33 2jr5A1 LYS 11 HG3 -0.18 0.02 -0.15 -0.04 1.46 1.11 2jr5A1 LYS 11 HD2 -0.05 -0.02 0.09 -0.04 1.69 1.67 2jr5A1 LYS 11 HD3 -0.02 0.00 0.03 -0.04 1.68 1.66 2jr5A1 LYS 11 HE2 -0.11 0.00 -0.00 -0.04 2.99 2.84 2jr5A1 LYS 11 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 2jr5A1 TRP 12 H 0.35 0.38 -0.30 -0.55 7.97 7.85 2jr5A1 TRP 12 HA -0.02 0.04 0.55 -0.75 4.62 4.43 2jr5A1 TRP 12 HB2 -0.04 0.11 0.12 -0.04 3.23 3.38 2jr5A1 TRP 12 HB3 -0.03 -0.01 0.04 -0.04 3.23 3.18 2jr5A1 TRP 12 HD1 -0.03 0.39 0.07 -0.04 7.22 7.62 2jr5A1 TRP 12 HE1 -0.02 -0.05 -0.02 -0.04 10.20 10.07 2jr5A1 TRP 12 HE3 -0.02 0.04 0.03 -0.04 7.59 7.61 2jr5A1 TRP 12 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 2jr5A1 TRP 12 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 2jr5A1 TRP 12 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.11 2jr5A1 ALA 13 H 0.12 0.26 -0.34 -0.55 8.40 7.89 2jr5A1 ALA 13 HA 0.06 0.11 0.37 -0.75 4.34 4.13 2jr5A1 ALA 13 HB3 -0.02 0.08 0.08 -0.04 1.41 1.51 2jr5A1 CYS 14 H 0.01 0.53 -0.03 -0.55 8.50 8.46 2jr5A1 CYS 14 HA -0.00 0.03 0.31 -0.75 4.58 4.16 2jr5A1 CYS 14 HB2 0.03 -0.11 0.05 -0.04 2.97 2.90 2jr5A1 CYS 14 HB3 0.02 0.01 0.04 -0.04 2.97 3.01 2jr5A1 ARG 15 H -0.01 0.22 -0.60 -0.55 8.46 7.51 2jr5A1 ARG 15 HA -0.03 -0.07 0.44 -0.75 4.34 3.93 2jr5A1 ARG 15 HB2 -0.04 0.21 0.16 -0.04 1.90 2.20 2jr5A1 ARG 15 HB3 -0.06 -0.05 0.06 -0.04 1.80 1.71 2jr5A1 ARG 15 HG2 -0.08 -0.02 0.05 -0.04 1.67 1.58 2jr5A1 ARG 15 HG3 -0.18 0.04 0.11 -0.04 1.67 1.59 2jr5A1 ARG 15 HD2 -0.15 -0.03 0.02 -0.04 3.22 3.01 2jr5A1 ARG 15 HD3 -0.12 -0.02 0.02 -0.04 3.22 3.06 2jr5A1 ARG 16 H -0.01 0.20 0.36 -0.55 8.46 8.46 2jr5A1 ARG 16 HA -0.01 0.27 0.88 -0.75 4.34 4.73 2jr5A1 ARG 16 HB2 -0.01 0.06 0.20 -0.04 1.90 2.10 2jr5A1 ARG 16 HB3 -0.02 -0.28 0.25 -0.04 1.80 1.70 2jr5A1 ARG 16 HG2 -0.02 -0.14 0.06 -0.04 1.67 1.53 2jr5A1 ARG 16 HG3 -0.02 0.06 0.06 -0.04 1.67 1.73 2jr5A1 ARG 16 HD2 -0.01 0.13 -0.60 -0.04 3.22 2.70 2jr5A1 ARG 16 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2jr5A1 GLY 17 H -0.02 0.15 0.15 -0.55 8.43 8.17 2jr5A1 GLY 17 HA2 -0.01 0.18 0.55 -0.51 4.01 4.21 2jr5A1 GLY 17 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 2jr5A1 MET 18 H -0.01 0.06 -0.28 -0.55 8.47 7.68 2jr5A1 MET 18 HA 0.01 0.25 0.98 -0.75 4.52 5.00 2jr5A1 MET 18 HB2 0.05 -0.05 0.07 -0.04 2.15 2.18 2jr5A1 MET 18 HB3 -0.01 0.10 -0.01 -0.04 2.03 2.08 2jr5A1 MET 18 HG2 -0.04 -0.02 0.09 -0.04 2.63 2.62 2jr5A1 MET 18 HG3 0.02 -0.17 0.04 -0.04 2.56 2.40 2jr5A1 MET 18 HE3 -0.23 0.02 -0.01 -0.04 2.10 1.83 2jr5A1 LEU 19 H 0.03 0.25 0.14 -0.55 8.37 8.24 2jr5A1 LEU 19 HA 0.01 0.15 0.34 -0.75 4.35 4.10 2jr5A1 LEU 19 HB2 0.03 0.02 0.10 -0.04 1.64 1.74 2jr5A1 LEU 19 HB3 0.02 0.03 0.06 -0.04 1.64 1.70 2jr5A1 LEU 19 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2jr5A1 LEU 19 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2jr5A1 LEU 19 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 2jr5A1 GLU 20 H 0.03 0.06 -0.17 -0.55 8.60 7.98 2jr5A1 GLU 20 HA -0.01 0.12 0.29 -0.75 4.29 3.95 2jr5A1 GLU 20 HB2 0.01 -0.06 0.04 -0.04 2.09 2.04 2jr5A1 GLU 20 HB3 -0.14 0.08 -0.01 -0.04 1.99 1.88 2jr5A1 GLU 20 HG2 -0.23 0.06 0.05 -0.04 2.34 2.19 2jr5A1 GLU 20 HG3 -0.02 0.09 0.07 -0.04 2.34 2.44 2jr5A1 LEU 21 H 0.03 0.12 -0.30 -0.55 8.37 7.68 2jr5A1 LEU 21 HA 0.04 0.12 0.46 -0.75 4.35 4.21 2jr5A1 LEU 21 HB2 0.03 0.09 0.14 -0.04 1.64 1.86 2jr5A1 LEU 21 HB3 0.05 0.06 0.02 -0.04 1.64 1.74 2jr5A1 LEU 21 HG 0.11 -0.09 0.01 -0.04 1.64 1.62 2jr5A1 LEU 21 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 2jr5A1 LEU 21 HD23 0.21 0.01 -0.05 -0.04 0.89 1.02 2jr5A1 ASP 22 H 0.02 0.18 -0.08 -0.55 8.40 7.97 2jr5A1 ASP 22 HA 0.03 0.09 0.33 -0.75 4.63 4.32 2jr5A1 ASP 22 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 2jr5A1 ASP 22 HB3 0.01 0.02 0.17 -0.04 2.70 2.85 2jr5A1 VAL 23 H 0.02 0.62 -0.20 -0.55 8.24 8.13 2jr5A1 VAL 23 HA 0.03 0.03 0.39 -0.75 4.13 3.83 2jr5A1 VAL 23 HB 0.02 0.01 0.08 -0.04 2.12 2.19 2jr5A1 VAL 23 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 2jr5A1 VAL 23 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 2jr5A1 VAL 24 H 0.02 0.33 -0.47 -0.55 8.24 7.58 2jr5A1 VAL 24 HA 0.01 0.14 0.79 -0.75 4.13 4.31 2jr5A1 VAL 24 HB -0.19 -0.06 0.17 -0.04 2.12 2.01 2jr5A1 VAL 24 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.89 2jr5A1 VAL 24 HG23 -0.02 0.02 0.05 -0.04 0.95 0.95 2jr5A1 ILE 25 H 0.09 0.23 -0.43 -0.55 8.25 7.59 2jr5A1 ILE 25 HA 0.28 0.15 0.93 -0.75 4.18 4.79 2jr5A1 ILE 25 HB 0.11 0.07 0.13 -0.04 1.89 2.16 2jr5A1 ILE 25 HG12 0.25 -0.03 -0.08 -0.04 1.49 1.58 2jr5A1 ILE 25 HG13 0.10 0.17 -0.24 -0.04 1.21 1.21 2jr5A1 ILE 25 HG23 0.23 -0.01 -0.13 -0.04 0.93 0.98 2jr5A1 ILE 25 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 2jr5A1 MET 26 H 0.09 0.61 0.22 -0.55 8.47 8.84 2jr5A1 MET 26 HA 0.08 0.02 0.27 -0.75 4.52 4.14 2jr5A1 MET 26 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 2jr5A1 MET 26 HB3 0.05 0.04 0.18 -0.04 2.03 2.26 2jr5A1 MET 26 HG2 0.04 -0.03 -0.21 -0.04 2.63 2.39 2jr5A1 MET 26 HG3 0.02 -0.02 0.03 -0.04 2.56 2.55 2jr5A1 MET 26 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 2jr5A1 PRO 27 HA 0.07 0.13 0.60 -0.51 4.44 4.73 2jr5A1 PRO 27 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 2jr5A1 PRO 27 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 2jr5A1 PRO 27 HG2 0.10 0.11 0.03 -0.04 2.03 2.22 2jr5A1 PRO 27 HG3 0.06 0.03 0.08 -0.04 2.03 2.17 2jr5A1 PRO 27 HD2 0.12 0.04 -0.19 -0.04 3.68 3.60 2jr5A1 PRO 27 HD3 0.07 0.10 0.17 -0.04 3.65 3.95 2jr5A1 PHE 28 H 0.22 0.18 -0.49 -0.55 8.34 7.70 2jr5A1 PHE 28 HA -0.10 0.08 0.40 -0.75 4.62 4.24 2jr5A1 PHE 28 HB2 -0.03 0.01 -0.06 -0.04 3.15 3.03 2jr5A1 PHE 28 HB3 0.02 0.14 -0.18 -0.04 3.06 3.00 2jr5A1 PHE 28 HD2 -0.21 0.02 -0.02 -0.04 7.28 7.02 2jr5A1 PHE 28 HE2 -0.29 -0.01 -0.01 -0.04 7.38 7.03 2jr5A1 PHE 28 HZ -0.06 0.12 -0.07 -0.04 7.32 7.27 2jr5A1 PHE 29 H 0.26 0.67 -0.22 -0.55 8.34 8.50 2jr5A1 PHE 29 HA -0.18 -0.01 0.37 -0.75 4.62 4.04 2jr5A1 PHE 29 HB2 0.08 0.09 0.08 -0.04 3.15 3.35 2jr5A1 PHE 29 HB3 0.01 0.12 0.02 -0.04 3.06 3.17 2jr5A1 PHE 29 HD2 -0.10 0.03 -0.10 -0.04 7.28 7.07 2jr5A1 PHE 29 HE2 -0.15 -0.02 -0.06 -0.04 7.38 7.10 2jr5A1 PHE 29 HZ -0.30 -0.04 -0.06 -0.04 7.32 6.89 2jr5A1 GLU 30 H 0.04 0.22 -0.56 -0.55 8.60 7.75 2jr5A1 GLU 30 HA -0.13 0.02 0.31 -0.75 4.29 3.74 2jr5A1 GLU 30 HB2 -0.03 0.22 0.10 -0.04 2.09 2.34 2jr5A1 GLU 30 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 2jr5A1 GLU 30 HG2 0.05 -0.05 0.05 -0.04 2.34 2.35 2jr5A1 GLU 30 HG3 0.07 0.06 0.16 -0.04 2.34 2.59 2jr5A1 GLU 31 H -0.23 0.27 -0.35 -0.55 8.60 7.75 2jr5A1 GLU 31 HA -0.16 0.10 0.63 -0.75 4.29 4.11 2jr5A1 GLU 31 HB2 -0.47 0.10 0.17 -0.04 2.09 1.84 2jr5A1 GLU 31 HB3 -0.21 -0.03 0.02 -0.04 1.99 1.73 2jr5A1 GLU 31 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.21 2jr5A1 GLU 31 HG3 -0.10 0.09 0.04 -0.04 2.34 2.32 2jr5A1 CYS 32 H -0.64 0.77 0.11 -0.55 8.50 8.20 2jr5A1 CYS 32 HA -0.42 0.05 0.27 -0.75 4.58 3.72 2jr5A1 CYS 32 HB2 -1.62 0.08 0.04 -0.04 2.97 1.43 2jr5A1 CYS 32 HB3 -0.56 -0.01 -0.03 -0.04 2.97 2.33 2jr5A1 PHE 33 H -0.44 0.58 -0.32 -0.55 8.34 7.60 2jr5A1 PHE 33 HA -0.63 -0.04 0.38 -0.75 4.62 3.58 2jr5A1 PHE 33 HB2 -1.46 0.06 0.08 -0.04 3.15 1.78 2jr5A1 PHE 33 HB3 -0.54 0.10 0.00 -0.04 3.06 2.58 2jr5A1 PHE 33 HD2 -0.48 -0.00 -0.07 -0.04 7.28 6.68 2jr5A1 PHE 33 HE2 -0.40 -0.05 -0.08 -0.04 7.38 6.81 2jr5A1 PHE 33 HZ -0.01 0.08 -0.08 -0.04 7.32 7.27 2jr5A1 ASP 34 H -0.22 0.35 -0.41 -0.55 8.40 7.57 2jr5A1 ASP 34 HA -0.32 0.04 0.41 -0.75 4.63 4.00 2jr5A1 ASP 34 HB2 -0.12 0.01 0.11 -0.04 2.71 2.67 2jr5A1 ASP 34 HB3 -0.15 0.15 0.09 -0.04 2.70 2.74 2jr5A1 SER 35 H -0.26 0.34 -0.44 -0.55 8.46 7.55 2jr5A1 SER 35 HA -0.15 0.11 0.65 -0.75 4.49 4.35 2jr5A1 SER 35 HB2 -0.12 -0.02 -0.00 -0.04 3.95 3.76 2jr5A1 SER 35 HB3 -0.17 0.07 0.07 -0.04 3.93 3.87 2jr5A1 LEU 36 H -0.32 0.30 -0.29 -0.55 8.37 7.51 2jr5A1 LEU 36 HA -0.15 0.02 0.86 -0.75 4.35 4.33 2jr5A1 LEU 36 HB2 -0.29 0.05 0.08 -0.04 1.64 1.44 2jr5A1 LEU 36 HB3 -0.16 -0.09 -0.07 -0.04 1.64 1.28 2jr5A1 LEU 36 HG -0.23 0.21 -0.18 -0.04 1.64 1.40 2jr5A1 LEU 36 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.43 2jr5A1 LEU 36 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.65 2jr5A1 THR 37 H -0.10 0.10 0.17 -0.55 8.28 7.89 2jr5A1 THR 37 HA -0.15 0.31 0.77 -0.75 4.39 4.57 2jr5A1 THR 37 HB -0.05 -0.12 0.14 -0.04 4.32 4.26 2jr5A1 THR 37 HG23 -0.08 0.07 -0.02 -0.04 1.22 1.15 2jr5A1 GLU 38 H -0.03 0.25 0.16 -0.55 8.60 8.44 2jr5A1 GLU 38 HA 0.10 0.12 0.32 -0.75 4.29 4.08 2jr5A1 GLU 38 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 2jr5A1 GLU 38 HB3 0.11 0.03 0.05 -0.04 1.99 2.14 2jr5A1 GLU 38 HG2 0.01 0.01 0.14 -0.04 2.34 2.47 2jr5A1 GLU 38 HG3 0.07 0.06 0.07 -0.04 2.34 2.50 2jr5A1 SER 39 H 0.02 0.13 -0.12 -0.55 8.46 7.93 2jr5A1 SER 39 HA 0.04 0.10 0.41 -0.75 4.49 4.28 2jr5A1 SER 39 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 2jr5A1 SER 39 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 2jr5A1 GLU 40 H 0.01 0.10 -0.32 -0.55 8.60 7.84 2jr5A1 GLU 40 HA 0.03 0.08 0.51 -0.75 4.29 4.17 2jr5A1 GLU 40 HB2 -0.03 0.11 0.14 -0.04 2.09 2.27 2jr5A1 GLU 40 HB3 -0.01 0.04 0.05 -0.04 1.99 2.02 2jr5A1 GLU 40 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 2jr5A1 GLU 40 HG3 -0.02 -0.12 0.06 -0.04 2.34 2.23 2jr5A1 GLN 41 H 0.05 0.59 -0.12 -0.55 8.47 8.45 2jr5A1 GLN 41 HA 0.21 0.04 0.33 -0.75 4.36 4.19 2jr5A1 GLN 41 HB2 0.16 0.01 0.10 -0.04 2.15 2.37 2jr5A1 GLN 41 HB3 0.33 -0.04 -0.03 -0.04 2.02 2.24 2jr5A1 GLN 41 HG2 0.03 -0.04 -0.09 -0.04 2.40 2.26 2jr5A1 GLN 41 HG3 -0.06 0.19 -0.34 -0.04 2.39 2.14 2jr5A1 GLN 41 HE21 -0.15 -0.12 -0.41 -0.04 6.97 6.24 2jr5A1 GLN 41 HE22 -0.28 0.02 -0.12 -0.04 7.69 7.26 2jr5A1 ASP 42 H 0.13 0.65 -0.19 -0.55 8.40 8.44 2jr5A1 ASP 42 HA 0.13 0.03 0.40 -0.75 4.63 4.44 2jr5A1 ASP 42 HB2 0.09 0.00 0.09 -0.04 2.71 2.85 2jr5A1 ASP 42 HB3 0.07 0.11 0.15 -0.04 2.70 2.99 2jr5A1 ASP 43 H 0.10 0.36 -0.24 -0.55 8.40 8.07 2jr5A1 ASP 43 HA 0.05 0.05 0.37 -0.75 4.63 4.34 2jr5A1 ASP 43 HB2 0.05 0.07 0.11 -0.04 2.71 2.90 2jr5A1 ASP 43 HB3 0.07 0.13 -0.01 -0.04 2.70 2.85 2jr5A1 PHE 44 H 0.24 0.39 -0.31 -0.55 8.34 8.10 2jr5A1 PHE 44 HA 0.03 0.02 0.45 -0.75 4.62 4.37 2jr5A1 PHE 44 HB2 0.07 0.03 0.07 -0.04 3.15 3.27 2jr5A1 PHE 44 HB3 0.10 0.10 0.17 -0.04 3.06 3.39 2jr5A1 PHE 44 HD2 0.08 -0.01 -0.06 -0.04 7.28 7.25 2jr5A1 PHE 44 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 2jr5A1 PHE 44 HZ 0.10 0.02 -0.06 -0.04 7.32 7.34 2jr5A1 VAL 45 H 0.21 0.73 -0.03 -0.55 8.24 8.60 2jr5A1 VAL 45 HA -0.13 0.04 0.38 -0.75 4.13 3.67 2jr5A1 VAL 45 HB 0.09 0.06 0.12 -0.04 2.12 2.35 2jr5A1 VAL 45 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 2jr5A1 VAL 45 HG23 0.26 0.06 0.02 -0.04 0.95 1.24 2jr5A1 ALA 46 H 0.02 0.53 -0.24 -0.55 8.40 8.17 2jr5A1 ALA 46 HA -0.02 0.02 0.41 -0.75 4.34 4.00 2jr5A1 ALA 46 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 2jr5A1 LEU 47 H -0.06 0.37 -0.40 -0.55 8.37 7.73 2jr5A1 LEU 47 HA -0.05 -0.01 0.42 -0.75 4.35 3.96 2jr5A1 LEU 47 HB2 -0.04 -0.05 0.12 -0.04 1.64 1.62 2jr5A1 LEU 47 HB3 -0.16 0.25 0.16 -0.04 1.64 1.85 2jr5A1 LEU 47 HG -0.09 0.07 -0.37 -0.04 1.64 1.21 2jr5A1 LEU 47 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.83 2jr5A1 LEU 47 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.69 2jr5A1 LEU 48 H -0.20 0.30 -0.33 -0.55 8.37 7.60 2jr5A1 LEU 48 HA -0.17 0.03 0.10 -0.75 4.35 3.55 2jr5A1 LEU 48 HB2 -0.16 0.13 0.08 -0.04 1.64 1.65 2jr5A1 LEU 48 HB3 -0.14 -0.03 0.02 -0.04 1.64 1.44 2jr5A1 LEU 48 HG -0.67 0.37 0.04 -0.04 1.64 1.34 2jr5A1 LEU 48 HD13 -0.32 -0.04 -0.05 -0.04 0.93 0.47 2jr5A1 LEU 48 HD23 -0.53 -0.03 -0.09 -0.04 0.89 0.20 2jr5A1 GLU 49 H -0.07 0.22 -0.56 -0.55 8.60 7.64 2jr5A1 GLU 49 HA -0.03 0.07 0.51 -0.75 4.29 4.08 2jr5A1 GLU 49 HB2 -0.03 0.09 0.04 -0.04 2.09 2.14 2jr5A1 GLU 49 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 2jr5A1 GLU 49 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 2jr5A1 GLU 49 HG3 -0.05 0.12 0.02 -0.04 2.34 2.39 2jr5A1 SER 50 H -0.05 0.51 -0.27 -0.55 8.46 8.10 2jr5A1 SER 50 HA -0.02 0.14 0.88 -0.75 4.49 4.73 2jr5A1 SER 50 HB2 -0.02 0.14 0.17 -0.04 3.95 4.19 2jr5A1 SER 50 HB3 -0.01 -0.23 0.26 -0.04 3.93 3.90 2jr5A1 ASP 51 H -0.01 0.03 0.18 -0.55 8.40 8.05 2jr5A1 ASP 51 HA -0.02 0.34 0.92 -0.75 4.63 5.12 2jr5A1 ASP 51 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 2jr5A1 ASP 51 HB3 -0.02 -0.15 0.12 -0.04 2.70 2.61 2jr5A1 ASP 52 H 0.01 0.17 0.04 -0.55 8.40 8.07 2jr5A1 ASP 52 HA 0.03 0.22 0.91 -0.75 4.63 5.03 2jr5A1 ASP 52 HB2 0.08 -0.20 0.12 -0.04 2.71 2.68 2jr5A1 ASP 52 HB3 0.02 0.14 -0.07 -0.04 2.70 2.75 2jr5A1 PRO 53 HA 0.06 0.13 0.37 -0.51 4.44 4.49 2jr5A1 PRO 53 HB2 0.06 0.02 0.09 -0.04 2.28 2.41 2jr5A1 PRO 53 HB3 0.03 0.10 0.08 -0.04 2.02 2.19 2jr5A1 PRO 53 HG2 0.02 0.10 0.06 -0.04 2.03 2.17 2jr5A1 PRO 53 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 2jr5A1 PRO 53 HD2 0.03 0.10 0.09 -0.04 3.68 3.86 2jr5A1 PRO 53 HD3 0.01 0.11 -0.67 -0.04 3.65 3.06 2jr5A1 ASP 54 H 0.10 0.21 0.02 -0.55 8.40 8.18 2jr5A1 ASP 54 HA 0.20 0.14 0.48 -0.75 4.63 4.70 2jr5A1 ASP 54 HB2 0.11 -0.04 0.11 -0.04 2.71 2.86 2jr5A1 ASP 54 HB3 0.24 0.15 0.17 -0.04 2.70 3.22 2jr5A1 LEU 55 H 0.12 0.05 -0.41 -0.55 8.37 7.58 2jr5A1 LEU 55 HA 0.03 0.06 0.35 -0.75 4.35 4.04 2jr5A1 LEU 55 HB2 0.06 0.03 0.04 -0.04 1.64 1.73 2jr5A1 LEU 55 HB3 0.01 0.07 -0.05 -0.04 1.64 1.63 2jr5A1 LEU 55 HG -0.04 -0.06 -0.02 -0.04 1.64 1.48 2jr5A1 LEU 55 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 2jr5A1 LEU 55 HD23 -0.36 -0.01 -0.14 -0.04 0.89 0.34 2jr5A1 PHE 56 H 0.27 0.63 -0.14 -0.55 8.34 8.54 2jr5A1 PHE 56 HA 0.07 0.05 0.45 -0.75 4.62 4.44 2jr5A1 PHE 56 HB2 0.05 0.04 0.14 -0.04 3.15 3.34 2jr5A1 PHE 56 HB3 0.07 0.16 0.15 -0.04 3.06 3.40 2jr5A1 PHE 56 HD2 0.05 0.02 -0.09 -0.04 7.28 7.22 2jr5A1 PHE 56 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 2jr5A1 PHE 56 HZ 0.30 0.01 -0.05 -0.04 7.32 7.55 2jr5A1 ALA 57 H 0.30 0.30 -0.49 -0.55 8.40 7.96 2jr5A1 ALA 57 HA 0.07 0.10 0.34 -0.75 4.34 4.09 2jr5A1 ALA 57 HB3 0.18 0.11 -0.06 -0.04 1.41 1.60 2jr5A1 TRP 58 H 0.43 0.30 -0.40 -0.55 7.97 7.75 2jr5A1 TRP 58 HA 0.00 -0.05 0.55 -0.75 4.62 4.37 2jr5A1 TRP 58 HB2 0.01 0.23 0.16 -0.04 3.23 3.59 2jr5A1 TRP 58 HB3 -0.00 0.02 -0.06 -0.04 3.23 3.15 2jr5A1 TRP 58 HD1 0.04 0.42 -0.07 -0.04 7.22 7.58 2jr5A1 TRP 58 HE1 0.03 -0.25 -0.66 -0.04 10.20 9.29 2jr5A1 TRP 58 HE3 0.01 0.05 -0.05 -0.04 7.59 7.55 2jr5A1 TRP 58 HZ2 0.02 -0.09 -0.00 -0.04 7.44 7.33 2jr5A1 TRP 58 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.10 2jr5A1 TRP 58 HH2 0.01 0.03 -0.03 -0.04 7.19 7.17 2jr5A1 VAL 59 H 0.10 0.35 -0.28 -0.55 8.24 7.85 2jr5A1 VAL 59 HA -0.00 0.06 0.42 -0.75 4.13 3.85 2jr5A1 VAL 59 HB -0.31 0.18 0.09 -0.04 2.12 2.05 2jr5A1 VAL 59 HG13 -0.16 -0.01 -0.05 -0.04 0.97 0.71 2jr5A1 VAL 59 HG23 -0.01 0.03 0.02 -0.04 0.95 0.96 2jr5A1 MET 60 H -0.11 0.18 -0.43 -0.55 8.47 7.56 2jr5A1 MET 60 HA -0.06 0.12 0.58 -0.75 4.52 4.41 2jr5A1 MET 60 HB2 -0.04 -0.00 0.00 -0.04 2.15 2.07 2jr5A1 MET 60 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 2jr5A1 MET 60 HG2 -0.54 0.11 -0.06 -0.04 2.63 2.09 2jr5A1 MET 60 HG3 -0.14 -0.05 -0.07 -0.04 2.56 2.26 2jr5A1 MET 60 HE3 0.13 -0.00 -0.02 -0.04 2.10 2.17 2jr5A1 GLY 61 H -0.03 0.08 -0.56 -0.55 8.43 7.37 2jr5A1 GLY 61 HA2 -0.12 0.01 0.30 -0.51 4.01 3.68 2jr5A1 GLY 61 HA3 -0.06 0.10 0.49 -0.51 4.01 4.02 2jr5A1 HIS 62 H -0.05 0.57 0.08 -0.55 8.41 8.47 2jr5A1 HIS 62 HA -0.14 0.08 0.39 -0.75 4.63 4.21 2jr5A1 HIS 62 HB2 -0.04 0.17 -0.43 -0.04 3.26 2.92 2jr5A1 HIS 62 HB3 -0.01 -0.07 0.04 -0.04 3.20 3.11 2jr5A1 HIS 62 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.81 2jr5A1 HIS 62 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 2jr5A1 GLY 63 H -0.36 0.13 -0.03 -0.55 8.43 7.62 2jr5A1 GLY 63 HA2 0.11 0.23 0.88 -0.51 4.01 4.72 2jr5A1 GLY 63 HA3 0.11 0.04 0.09 -0.51 4.01 3.73 2jr5A1 ARG 64 H 0.35 0.20 0.11 -0.55 8.46 8.57 2jr5A1 ARG 64 HA 0.29 0.16 0.73 -0.75 4.34 4.76 2jr5A1 ARG 64 HB2 0.15 -0.02 -0.04 -0.04 1.90 1.96 2jr5A1 ARG 64 HB3 0.10 0.13 -0.12 -0.04 1.80 1.87 2jr5A1 ARG 64 HG2 0.14 0.01 0.02 -0.04 1.67 1.79 2jr5A1 ARG 64 HG3 0.16 -0.07 0.12 -0.04 1.67 1.83 2jr5A1 ARG 64 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.21 2jr5A1 ARG 64 HD3 0.08 0.06 -0.05 -0.04 3.22 3.27 2jr5A1 CYS 65 H 0.67 0.31 -0.04 -0.55 8.50 8.89 2jr5A1 CYS 65 HA 0.12 0.09 0.72 -0.75 4.58 4.75 2jr5A1 CYS 65 HB2 -0.33 0.05 -0.24 -0.04 2.97 2.40 2jr5A1 CYS 65 HB3 -0.57 0.04 -0.00 -0.04 2.97 2.40 2jr5A1 GLU 66 H 0.07 0.18 0.06 -0.55 8.60 8.36 2jr5A1 GLU 66 HA 0.10 0.18 0.47 -0.75 4.29 4.28 2jr5A1 GLU 66 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 2jr5A1 GLU 66 HB3 0.05 0.05 0.04 -0.04 1.99 2.09 2jr5A1 GLU 66 HG2 0.09 -0.04 -0.05 -0.04 2.34 2.29 2jr5A1 GLU 66 HG3 0.06 0.06 -0.00 -0.04 2.34 2.41 2jr5A1 ASN 67 H 0.00 0.06 -0.06 -0.55 8.53 7.99 2jr5A1 ASN 67 HA 0.00 0.20 0.81 -0.75 4.76 5.02 2jr5A1 ASN 67 HB2 -0.01 -0.03 0.11 -0.04 2.88 2.91 2jr5A1 ASN 67 HB3 0.00 0.11 0.10 -0.04 2.79 2.96 2jr5A1 ASN 67 HD21 -0.01 0.05 0.05 -0.04 7.03 7.08 2jr5A1 ASN 67 HD22 -0.02 0.08 0.06 -0.04 7.74 7.82 2jr5A1 LEU 68 H 0.00 0.40 0.16 -0.55 8.37 8.39 2jr5A1 LEU 68 HA -0.09 0.04 0.25 -0.75 4.35 3.80 2jr5A1 LEU 68 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 2jr5A1 LEU 68 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2jr5A1 LEU 68 HG 0.05 0.13 0.06 -0.04 1.64 1.83 2jr5A1 LEU 68 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 2jr5A1 LEU 68 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.86 2jr5A1 GLY 69 H -0.02 0.04 -0.55 -0.55 8.43 7.36 2jr5A1 GLY 69 HA2 -0.01 0.13 0.56 -0.51 4.01 4.18 2jr5A1 GLY 69 HA3 -0.01 0.07 0.23 -0.51 4.01 3.80 2jr5A1 LEU 70 H -0.06 0.32 -0.11 -0.55 8.37 7.98 2jr5A1 LEU 70 HA -0.02 0.14 0.54 -0.75 4.35 4.27 2jr5A1 LEU 70 HB2 -0.11 0.10 0.17 -0.04 1.64 1.76 2jr5A1 LEU 70 HB3 -0.12 -0.00 -0.05 -0.04 1.64 1.43 2jr5A1 LEU 70 HG -0.02 -0.05 0.02 -0.04 1.64 1.55 2jr5A1 LEU 70 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 2jr5A1 LEU 70 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 2jr5A1 ALA 71 H -0.22 0.28 -0.08 -0.55 8.40 7.83 2jr5A1 ALA 71 HA -0.55 0.04 0.28 -0.75 4.34 3.35 2jr5A1 ALA 71 HB3 -0.64 0.02 0.01 -0.04 1.41 0.76 2jr5A1 ALA 72 H -0.09 0.33 -0.64 -0.55 8.40 7.45 2jr5A1 ALA 72 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2jr5A1 ALA 72 HB3 -0.02 0.07 0.11 -0.04 1.41 1.54 2jr5A1 MET 73 H -0.02 0.35 -0.17 -0.55 8.47 8.07 2jr5A1 MET 73 HA 0.00 0.08 0.40 -0.75 4.52 4.26 2jr5A1 MET 73 HB2 -0.02 0.00 0.03 -0.04 2.15 2.12 2jr5A1 MET 73 HB3 0.01 -0.01 0.08 -0.04 2.03 2.07 2jr5A1 MET 73 HG2 0.18 -0.02 0.03 -0.04 2.63 2.77 2jr5A1 MET 73 HG3 0.04 0.28 0.18 -0.04 2.56 3.03 2jr5A1 MET 73 HE3 0.17 -0.01 -0.04 -0.04 2.10 2.19 2jr5A1 VAL 74 H -0.05 0.33 -0.31 -0.55 8.24 7.66 2jr5A1 VAL 74 HA 0.02 0.06 0.43 -0.75 4.13 3.89 2jr5A1 VAL 74 HB -0.18 0.10 0.11 -0.04 2.12 2.11 2jr5A1 VAL 74 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 2jr5A1 VAL 74 HG23 -0.12 0.06 -0.06 -0.04 0.95 0.79 2jr5A1 ASP 75 H -0.01 0.68 -0.12 -0.55 8.40 8.41 2jr5A1 ASP 75 HA 0.09 0.01 0.40 -0.75 4.63 4.38 2jr5A1 ASP 75 HB2 0.09 0.00 0.12 -0.04 2.71 2.88 2jr5A1 ASP 75 HB3 0.04 0.19 0.19 -0.04 2.70 3.07 2jr5A1 LYS 76 H 0.04 0.41 -0.29 -0.55 8.42 8.02 2jr5A1 LYS 76 HA 0.07 0.03 0.41 -0.75 4.32 4.07 2jr5A1 LYS 76 HB2 0.05 0.12 0.12 -0.04 1.87 2.12 2jr5A1 LYS 76 HB3 0.06 -0.02 0.04 -0.04 1.79 1.82 2jr5A1 LYS 76 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2jr5A1 LYS 76 HG3 0.02 0.26 0.11 -0.04 1.46 1.81 2jr5A1 LYS 76 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.51 2jr5A1 LYS 76 HD3 -0.01 -0.08 -0.08 -0.04 1.68 1.46 2jr5A1 LYS 76 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.83 2jr5A1 LYS 76 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 2jr5A1 ILE 77 H 0.07 0.41 -0.29 -0.55 8.25 7.89 2jr5A1 ILE 77 HA -0.02 0.05 0.57 -0.75 4.18 4.02 2jr5A1 ILE 77 HB -0.05 0.12 0.21 -0.04 1.89 2.13 2jr5A1 ILE 77 HG12 0.26 -0.04 0.02 -0.04 1.49 1.69 2jr5A1 ILE 77 HG13 0.11 0.40 0.13 -0.04 1.21 1.81 2jr5A1 ILE 77 HG23 -0.51 -0.02 -0.05 -0.04 0.93 0.31 2jr5A1 ILE 77 HD13 0.09 -0.03 -0.05 -0.04 0.88 0.84 2jr5A1 VAL 78 H 0.01 0.72 0.00 -0.55 8.24 8.42 2jr5A1 VAL 78 HA -0.03 0.00 0.35 -0.75 4.13 3.69 2jr5A1 VAL 78 HB 0.05 0.09 0.15 -0.04 2.12 2.37 2jr5A1 VAL 78 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2jr5A1 VAL 78 HG23 0.05 0.08 -0.03 -0.04 0.95 1.01 2jr5A1 ALA 79 H 0.06 0.58 -0.23 -0.55 8.40 8.25 2jr5A1 ALA 79 HA 0.03 0.00 0.37 -0.75 4.34 3.99 2jr5A1 ALA 79 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 2jr5A1 HIS 80 H 0.17 0.37 -0.35 -0.55 8.41 8.06 2jr5A1 HIS 80 HA 0.07 0.04 0.54 -0.75 4.63 4.53 2jr5A1 HIS 80 HB2 0.29 0.05 0.14 -0.04 3.26 3.71 2jr5A1 HIS 80 HB3 0.08 0.13 0.12 -0.04 3.20 3.48 2jr5A1 HIS 80 HD2 0.10 0.00 -0.13 -0.04 6.97 6.90 2jr5A1 HIS 80 HE1 0.06 -0.01 0.00 -0.04 7.75 7.76 2jr5A1 ASN 81 H 0.04 0.42 -0.12 -0.55 8.53 8.32 2jr5A1 ASN 81 HA 0.02 0.03 0.51 -0.75 4.76 4.57 2jr5A1 ASN 81 HB2 -0.08 0.03 0.09 -0.04 2.88 2.88 2jr5A1 ASN 81 HB3 -0.04 0.12 0.16 -0.04 2.79 2.99 2jr5A1 ASN 81 HD21 -0.10 0.03 -0.02 -0.04 7.03 6.91 2jr5A1 ASN 81 HD22 -0.16 -0.02 -0.05 -0.04 7.74 7.46 2jr5A1 LEU 82 H 0.00 0.63 -0.15 -0.55 8.37 8.30 2jr5A1 LEU 82 HA -0.00 0.00 0.33 -0.75 4.35 3.92 2jr5A1 LEU 82 HB2 -0.00 0.21 0.12 -0.04 1.64 1.93 2jr5A1 LEU 82 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 2jr5A1 LEU 82 HG 0.00 0.34 -0.02 -0.04 1.64 1.93 2jr5A1 LEU 82 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2jr5A1 LEU 82 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2jr5A1 SER 83 H -0.05 0.33 -0.47 -0.55 8.46 7.73 2jr5A1 SER 83 HA -0.04 0.06 0.46 -0.75 4.49 4.22 2jr5A1 SER 83 HB2 -0.08 -0.03 0.05 -0.04 3.95 3.85 2jr5A1 SER 83 HB3 -0.08 0.01 0.09 -0.04 3.93 3.91 2jr5A1 LYS 84 H -0.03 0.31 -0.19 -0.55 8.42 7.95 2jr5A1 LYS 84 HA -0.00 0.02 0.56 -0.75 4.32 4.14 2jr5A1 LYS 84 HB2 0.03 -0.03 0.14 -0.04 1.87 1.97 2jr5A1 LYS 84 HB3 0.03 0.23 0.24 -0.04 1.79 2.24 2jr5A1 LYS 84 HG2 0.09 0.14 -0.27 -0.04 1.46 1.38 2jr5A1 LYS 84 HG3 0.06 -0.05 0.05 -0.04 1.46 1.47 2jr5A1 LYS 84 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 2jr5A1 LYS 84 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 2jr5A1 LYS 84 HE2 0.07 0.02 0.03 -0.04 2.99 3.06 2jr5A1 LYS 84 HE3 0.06 -0.03 0.00 -0.04 2.99 2.98 2jr5A1 VAL 85 H 0.02 0.46 -0.19 -0.55 8.24 7.97 2jr5A1 VAL 85 HA 0.13 -0.02 0.18 -0.75 4.13 3.67 2jr5A1 VAL 85 HB 0.04 0.12 0.11 -0.04 2.12 2.35 2jr5A1 VAL 85 HG13 0.21 -0.02 -0.09 -0.04 0.97 1.03 2jr5A1 VAL 85 HG23 0.07 0.07 -0.09 -0.04 0.95 0.95 2jr5A1 ARG 86 H -0.03 0.52 -0.14 -0.55 8.46 8.26 2jr5A1 ARG 86 HA -0.10 0.04 0.42 -0.75 4.34 3.94 2jr5A1 ARG 86 HB2 -0.04 -0.05 0.08 -0.04 1.90 1.84 2jr5A1 ARG 86 HB3 -0.03 -0.01 0.10 -0.04 1.80 1.83 2jr5A1 ARG 86 HG2 -0.04 0.05 0.28 -0.04 1.67 1.93 2jr5A1 ARG 86 HG3 -0.04 0.09 -0.11 -0.04 1.67 1.56 2jr5A1 ARG 86 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2jr5A1 ARG 86 HD3 -0.03 -0.06 -0.00 -0.04 3.22 3.09 2jr5A1 LEU 87 H -0.06 0.21 -0.55 -0.55 8.37 7.42 2jr5A1 LEU 87 HA -0.06 0.03 0.55 -0.75 4.35 4.12 2jr5A1 LEU 87 HB2 -0.03 0.42 0.28 -0.04 1.64 2.26 2jr5A1 LEU 87 HB3 -0.02 -0.10 0.25 -0.04 1.64 1.73 2jr5A1 LEU 87 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 2jr5A1 LEU 87 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 2jr5A1 LEU 87 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2jr5A1 GLU 88 H -0.03 0.47 0.17 -0.55 8.60 8.66 2jr5A1 GLU 88 HA 0.00 0.18 0.87 -0.75 4.29 4.59 2jr5A1 GLU 88 HB2 0.05 0.03 0.07 -0.04 2.09 2.20 2jr5A1 GLU 88 HB3 0.08 -0.05 0.16 -0.04 1.99 2.13 2jr5A1 GLU 88 HG2 0.03 0.07 -0.09 -0.04 2.34 2.30 2jr5A1 GLU 88 HG3 0.01 -0.06 -0.19 -0.04 2.34 2.07 2jr5A1 HIS 89 H -0.17 0.19 -0.15 -0.55 8.41 7.74 2jr5A1 HIS 89 HA 0.06 0.16 0.44 -0.75 4.63 4.53 2jr5A1 HIS 89 HB2 -0.00 0.23 0.22 -0.04 3.26 3.67 2jr5A1 HIS 89 HB3 -0.13 -0.19 0.25 -0.04 3.20 3.08 2jr5A1 HIS 89 HD2 0.01 0.02 -0.28 -0.04 6.97 6.69 2jr5A1 HIS 89 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 2jr5A1 HIS 90 H -0.12 0.19 0.20 -0.55 8.41 8.14 2jr5A1 HIS 90 HA 0.15 0.19 0.70 -0.75 4.63 4.92 2jr5A1 HIS 90 HB2 0.09 -0.03 -0.00 -0.04 3.26 3.27 2jr5A1 HIS 90 HB3 0.07 0.05 -0.26 -0.04 3.20 3.02 2jr5A1 HIS 90 HD2 0.12 -0.16 -0.43 -0.04 6.97 6.46 2jr5A1 HIS 90 HE1 0.06 0.02 0.01 -0.04 7.75 7.80 2jr5A1 HIS 91 H 0.32 0.21 0.07 -0.55 8.41 8.46 2jr5A1 HIS 91 HA 0.10 0.18 0.83 -0.75 4.63 4.99 2jr5A1 HIS 91 HB2 0.09 -0.02 0.06 -0.04 3.26 3.35 2jr5A1 HIS 91 HB3 0.09 -0.01 -0.04 -0.04 3.20 3.20 2jr5A1 HIS 91 HD2 0.05 -0.02 -0.43 -0.04 6.97 6.52 2jr5A1 HIS 91 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 2jr5A1 HIS 92 H 0.17 0.19 -0.16 -0.55 8.41 8.06 2jr5A1 HIS 92 HA 0.08 0.04 0.40 -0.75 4.63 4.39 2jr5A1 HIS 92 HB2 0.12 0.22 -0.12 -0.04 3.26 3.44 2jr5A1 HIS 92 HB3 0.12 -0.08 -0.03 -0.04 3.20 3.17 2jr5A1 HIS 92 HD2 -0.09 0.06 -0.10 -0.04 6.97 6.80 2jr5A1 HIS 92 HE1 0.22 -0.07 -0.01 -0.04 7.75 7.85 2jr5A1 HIS 93 H 0.37 0.29 0.01 -0.55 8.41 8.53 2jr5A1 HIS 93 HA -0.00 0.09 0.41 -0.75 4.63 4.37 2jr5A1 HIS 93 HB2 0.07 -0.01 0.04 -0.04 3.26 3.32 2jr5A1 HIS 93 HB3 0.13 0.04 -0.01 -0.04 3.20 3.31 2jr5A1 HIS 93 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 2jr5A1 HIS 93 HE1 -0.05 -0.03 0.05 -0.04 7.75 7.69 2jr5A1 HIS 94 H -0.06 0.16 0.00 -0.55 8.41 7.97 2jr5A1 HIS 94 HA -0.11 0.06 0.20 -0.75 4.63 4.02 2jr5A1 HIS 94 HB2 0.10 0.31 0.22 -0.04 3.26 3.85 2jr5A1 HIS 94 HB3 -0.08 0.02 0.14 -0.04 3.20 3.23 2jr5A1 HIS 94 HD2 0.01 -0.01 -0.20 -0.04 6.97 6.73 2jr5A1 HIS 94 HE1 -0.03 -0.00 0.00 -0.04 7.75 7.67