============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 -2.322 13.877 -15.202 -99.200 -91.000 TYR 20 0.840 4.423 3.309 -4.485 -99.200 -91.000 HIS 21 0.900 5.040 0.764 2.288 -99.200 -91.000 TRP 28 1.040 2.018 -2.436 3.861 -99.200 -91.000 TRP6 28 1.020 3.817 -2.007 5.320 -99.200 -91.000 TYR 36 0.840 -7.087 -4.158 -0.674 -99.200 -91.000 TYR 44 0.840 -3.926 -10.381 -8.682 -99.200 -91.000 HIS 63 0.900 12.318 4.935 0.617 -99.200 -91.000 HIS 64 0.900 15.270 6.040 6.198 -99.200 -91.000 HIS 65 0.900 11.345 -3.597 4.409 -99.200 -91.000 HIS 66 0.900 17.583 -0.844 1.032 -99.200 -91.000 HIS 67 0.900 20.996 3.408 6.424 -99.200 -91.000 HIS 68 0.900 22.202 4.229 0.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr6A5 MET 1 HA -0.01 -0.08 0.18 -0.75 4.52 3.85 2jr6A5 MET 1 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 2jr6A5 MET 1 HB3 -0.01 0.00 0.12 -0.04 2.03 2.10 2jr6A5 MET 1 HG2 -0.00 0.00 -0.03 -0.04 2.63 2.56 2jr6A5 MET 1 HG3 -0.00 -0.03 -0.29 -0.04 2.56 2.20 2jr6A5 MET 1 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.98 2jr6A5 GLU 2 H -0.02 0.12 0.03 -0.55 8.60 8.18 2jr6A5 GLU 2 HA -0.03 0.20 0.74 -0.75 4.29 4.45 2jr6A5 GLU 2 HB2 -0.05 -0.03 0.19 -0.04 2.09 2.15 2jr6A5 GLU 2 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.85 2jr6A5 GLU 2 HG2 -0.10 -0.02 -0.00 -0.04 2.34 2.17 2jr6A5 GLU 2 HG3 -0.08 0.07 -0.07 -0.04 2.34 2.22 2jr6A5 LYS 3 H 0.01 0.43 0.17 -0.55 8.42 8.48 2jr6A5 LYS 3 HA 0.04 0.08 0.76 -0.75 4.32 4.44 2jr6A5 LYS 3 HB2 0.02 0.08 -0.05 -0.04 1.87 1.88 2jr6A5 LYS 3 HB3 0.03 -0.06 0.00 -0.04 1.79 1.72 2jr6A5 LYS 3 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 2jr6A5 LYS 3 HG3 0.00 -0.02 -0.49 -0.04 1.46 0.92 2jr6A5 LYS 3 HD2 0.00 0.03 -0.08 -0.04 1.69 1.59 2jr6A5 LYS 3 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2jr6A5 LYS 3 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2jr6A5 LYS 3 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2jr6A5 LYS 4 H 0.05 0.10 0.12 -0.55 8.42 8.14 2jr6A5 LYS 4 HA 0.05 -0.20 0.45 -0.75 4.32 3.87 2jr6A5 LYS 4 HB2 0.04 -0.02 0.02 -0.04 1.87 1.87 2jr6A5 LYS 4 HB3 0.05 0.27 0.34 -0.04 1.79 2.42 2jr6A5 LYS 4 HG2 0.03 0.09 0.00 -0.04 1.46 1.55 2jr6A5 LYS 4 HG3 0.02 -0.27 0.09 -0.04 1.46 1.27 2jr6A5 LYS 4 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2jr6A5 LYS 4 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2jr6A5 LYS 4 HE2 0.03 0.03 0.05 -0.04 2.99 3.06 2jr6A5 LYS 4 HE3 0.03 0.03 0.06 -0.04 2.99 3.07 2jr6A5 PHE 5 H 0.13 -0.16 0.09 -0.55 8.34 7.84 2jr6A5 PHE 5 HA -0.01 0.25 0.49 -0.75 4.62 4.59 2jr6A5 PHE 5 HB2 -0.01 0.17 -0.19 -0.04 3.15 3.08 2jr6A5 PHE 5 HB3 -0.01 -0.11 -0.04 -0.04 3.06 2.86 2jr6A5 PHE 5 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 2jr6A5 PHE 5 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2jr6A5 PHE 5 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 2jr6A5 LEU 6 H 0.19 0.09 0.12 -0.55 8.37 8.22 2jr6A5 LEU 6 HA -0.11 0.30 0.81 -0.75 4.35 4.59 2jr6A5 LEU 6 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 2jr6A5 LEU 6 HB3 0.10 0.05 0.06 -0.04 1.64 1.81 2jr6A5 LEU 6 HG 0.14 -0.13 0.07 -0.04 1.64 1.69 2jr6A5 LEU 6 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 2jr6A5 LEU 6 HD23 0.07 0.02 0.00 -0.04 0.89 0.95 2jr6A5 ASP 7 H 0.01 -0.26 -0.25 -0.55 8.40 7.36 2jr6A5 ASP 7 HA -0.03 0.26 0.75 -0.75 4.63 4.86 2jr6A5 ASP 7 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 2jr6A5 ASP 7 HB3 0.03 -0.20 0.27 -0.04 2.70 2.76 2jr6A5 ILE 8 H 0.00 -0.00 0.06 -0.55 8.25 7.76 2jr6A5 ILE 8 HA -0.01 0.03 0.22 -0.75 4.18 3.67 2jr6A5 ILE 8 HB -0.04 0.04 0.11 -0.04 1.89 1.96 2jr6A5 ILE 8 HG12 -0.08 -0.20 -0.88 -0.04 1.49 0.28 2jr6A5 ILE 8 HG13 -0.07 0.19 -0.29 -0.04 1.21 1.00 2jr6A5 ILE 8 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 2jr6A5 ILE 8 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.63 2jr6A5 LEU 9 H 0.00 -0.08 -0.43 -0.55 8.37 7.32 2jr6A5 LEU 9 HA -0.03 0.19 0.63 -0.75 4.35 4.39 2jr6A5 LEU 9 HB2 0.02 -0.10 0.09 -0.04 1.64 1.62 2jr6A5 LEU 9 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.55 2jr6A5 LEU 9 HG -0.03 0.07 -0.11 -0.04 1.64 1.52 2jr6A5 LEU 9 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.82 2jr6A5 LEU 9 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.79 2jr6A5 VAL 10 H -0.04 0.27 0.15 -0.55 8.24 8.08 2jr6A5 VAL 10 HA 0.00 0.27 0.74 -0.75 4.13 4.39 2jr6A5 VAL 10 HB -0.01 -0.07 -0.28 -0.04 2.12 1.72 2jr6A5 VAL 10 HG13 -0.00 -0.02 -0.49 -0.04 0.97 0.42 2jr6A5 VAL 10 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 2jr6A5 CYS 11 H 0.00 0.63 0.06 -0.55 8.50 8.65 2jr6A5 CYS 11 HA -0.17 0.14 0.44 -0.75 4.58 4.24 2jr6A5 CYS 11 HB2 0.04 -0.33 0.04 -0.04 2.97 2.67 2jr6A5 CYS 11 HB3 0.07 0.03 0.06 -0.04 2.97 3.09 2jr6A5 PRO 12 HA -0.03 0.18 0.46 -0.51 4.44 4.54 2jr6A5 PRO 12 HB2 0.04 0.02 -0.06 -0.04 2.28 2.24 2jr6A5 PRO 12 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 2jr6A5 PRO 12 HG2 -0.13 0.04 -0.00 -0.04 2.03 1.90 2jr6A5 PRO 12 HG3 -0.20 0.10 0.07 -0.04 2.03 1.96 2jr6A5 PRO 12 HD2 -0.13 0.03 0.14 -0.04 3.68 3.69 2jr6A5 PRO 12 HD3 -0.49 0.16 0.20 -0.04 3.65 3.48 2jr6A5 VAL 13 H 0.06 -0.01 -0.25 -0.55 8.24 7.49 2jr6A5 VAL 13 HA 0.05 0.18 0.44 -0.75 4.13 4.04 2jr6A5 VAL 13 HB 0.09 -0.20 0.11 -0.04 2.12 2.07 2jr6A5 VAL 13 HG13 0.05 0.04 -0.11 -0.04 0.97 0.91 2jr6A5 VAL 13 HG23 0.15 0.02 -0.02 -0.04 0.95 1.05 2jr6A5 THR 14 H 0.05 -0.03 -0.02 -0.55 8.28 7.73 2jr6A5 THR 14 HA 0.02 0.30 0.73 -0.75 4.39 4.68 2jr6A5 THR 14 HB 0.03 0.06 -0.06 -0.04 4.32 4.30 2jr6A5 THR 14 HG23 0.04 -0.05 -0.14 -0.04 1.22 1.03 2jr6A5 LYS 15 H 0.02 -0.02 -0.36 -0.55 8.42 7.51 2jr6A5 LYS 15 HA -0.00 0.34 0.23 -0.75 4.32 4.13 2jr6A5 LYS 15 HB2 0.01 0.16 -0.10 -0.04 1.87 1.89 2jr6A5 LYS 15 HB3 -0.00 -0.05 0.11 -0.04 1.79 1.81 2jr6A5 LYS 15 HG2 -0.01 0.17 -0.11 -0.04 1.46 1.47 2jr6A5 LYS 15 HG3 0.00 0.01 -0.41 -0.04 1.46 1.03 2jr6A5 LYS 15 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.56 2jr6A5 LYS 15 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 2jr6A5 LYS 15 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 2jr6A5 LYS 15 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2jr6A5 GLY 16 H 0.03 -0.12 -0.33 -0.55 8.43 7.46 2jr6A5 GLY 16 HA2 0.02 0.21 0.69 -0.51 4.01 4.42 2jr6A5 GLY 16 HA3 0.04 -0.01 0.25 -0.51 4.01 3.78 2jr6A5 ARG 17 H 0.03 0.10 0.13 -0.55 8.46 8.17 2jr6A5 ARG 17 HA 0.03 0.39 0.52 -0.75 4.34 4.52 2jr6A5 ARG 17 HB2 0.03 -0.01 0.13 -0.04 1.90 2.02 2jr6A5 ARG 17 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.76 2jr6A5 ARG 17 HG2 0.03 0.12 0.09 -0.04 1.67 1.87 2jr6A5 ARG 17 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 2jr6A5 ARG 17 HD2 0.04 -0.05 -0.18 -0.04 3.22 2.98 2jr6A5 ARG 17 HD3 0.06 0.10 -0.27 -0.04 3.22 3.07 2jr6A5 LEU 18 H 0.05 0.50 0.15 -0.55 8.37 8.52 2jr6A5 LEU 18 HA 0.11 0.09 0.52 -0.75 4.35 4.32 2jr6A5 LEU 18 HB2 0.07 -0.01 -0.03 -0.04 1.64 1.63 2jr6A5 LEU 18 HB3 0.11 -0.04 -0.22 -0.04 1.64 1.44 2jr6A5 LEU 18 HG 0.01 0.00 -0.50 -0.04 1.64 1.11 2jr6A5 LEU 18 HD13 -0.05 0.02 -0.29 -0.04 0.93 0.56 2jr6A5 LEU 18 HD23 0.05 -0.01 -0.28 -0.04 0.89 0.60 2jr6A5 GLU 19 H 0.16 0.44 0.13 -0.55 8.60 8.79 2jr6A5 GLU 19 HA -0.08 0.08 0.75 -0.75 4.29 4.28 2jr6A5 GLU 19 HB2 0.27 0.15 0.33 -0.04 2.09 2.79 2jr6A5 GLU 19 HB3 0.08 0.08 0.08 -0.04 1.99 2.19 2jr6A5 GLU 19 HG2 0.08 -0.02 -0.06 -0.04 2.34 2.29 2jr6A5 GLU 19 HG3 0.13 -0.02 0.06 -0.04 2.34 2.48 2jr6A5 TYR 20 H -0.17 0.20 0.17 -0.55 8.29 7.94 2jr6A5 TYR 20 HA -0.06 0.14 0.52 -0.75 4.56 4.40 2jr6A5 TYR 20 HB2 -0.09 -0.03 -0.08 -0.04 3.06 2.81 2jr6A5 TYR 20 HB3 -0.05 0.01 -0.02 -0.04 2.98 2.87 2jr6A5 TYR 20 HD2 -0.09 0.03 -0.04 -0.04 7.15 7.01 2jr6A5 TYR 20 HE2 -0.07 -0.01 0.03 -0.04 6.85 6.75 2jr6A5 HIS 21 H -0.08 0.44 0.18 -0.55 8.41 8.41 2jr6A5 HIS 21 HA -0.28 0.11 0.84 -0.75 4.63 4.55 2jr6A5 HIS 21 HB2 -0.99 -0.01 0.20 -0.04 3.26 2.42 2jr6A5 HIS 21 HB3 -0.69 0.06 0.10 -0.04 3.20 2.63 2jr6A5 HIS 21 HD2 -0.39 0.01 -0.01 -0.04 6.97 6.53 2jr6A5 HIS 21 HE1 -0.00 -0.10 -0.01 -0.04 7.75 7.60 2jr6A5 GLN 22 H -0.08 0.18 0.08 -0.55 8.47 8.11 2jr6A5 GLN 22 HA -0.05 0.05 0.55 -0.75 4.36 4.16 2jr6A5 GLN 22 HB2 -0.08 0.07 0.08 -0.04 2.15 2.19 2jr6A5 GLN 22 HB3 -0.06 -0.04 0.16 -0.04 2.02 2.04 2jr6A5 GLN 22 HG2 -0.02 0.05 0.04 -0.04 2.40 2.43 2jr6A5 GLN 22 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 2jr6A5 GLN 22 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2jr6A5 GLN 22 HE22 0.18 0.04 -0.01 -0.04 7.69 7.86 2jr6A5 ASP 23 H -0.07 0.17 0.10 -0.55 8.40 8.05 2jr6A5 ASP 23 HA -0.05 0.05 0.39 -0.75 4.63 4.26 2jr6A5 ASP 23 HB2 -0.10 -0.04 -0.08 -0.04 2.71 2.45 2jr6A5 ASP 23 HB3 -0.32 0.30 0.22 -0.04 2.70 2.86 2jr6A5 LYS 24 H -0.16 0.61 -0.65 -0.55 8.42 7.67 2jr6A5 LYS 24 HA 0.02 0.21 0.86 -0.75 4.32 4.65 2jr6A5 LYS 24 HB2 -0.11 0.06 0.07 -0.04 1.87 1.85 2jr6A5 LYS 24 HB3 0.10 -0.02 0.03 -0.04 1.79 1.86 2jr6A5 LYS 24 HG2 -0.08 -0.02 -0.14 -0.04 1.46 1.19 2jr6A5 LYS 24 HG3 0.11 0.01 -0.02 -0.04 1.46 1.53 2jr6A5 LYS 24 HD2 0.16 -0.02 -0.03 -0.04 1.69 1.76 2jr6A5 LYS 24 HD3 0.13 -0.02 0.02 -0.04 1.68 1.77 2jr6A5 LYS 24 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 2jr6A5 LYS 24 HE3 0.04 0.14 0.10 -0.04 2.99 3.23 2jr6A5 GLN 25 H -0.07 0.08 0.00 -0.55 8.47 7.94 2jr6A5 GLN 25 HA -0.01 -0.06 0.27 -0.75 4.36 3.81 2jr6A5 GLN 25 HB2 0.03 0.25 0.08 -0.04 2.15 2.48 2jr6A5 GLN 25 HB3 0.03 0.01 0.25 -0.04 2.02 2.27 2jr6A5 GLN 25 HG2 -0.01 -0.18 -0.06 -0.04 2.40 2.11 2jr6A5 GLN 25 HG3 0.00 0.10 -0.34 -0.04 2.39 2.11 2jr6A5 GLN 25 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 2jr6A5 GLN 25 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2jr6A5 GLU 26 H -0.05 0.28 -0.06 -0.55 8.60 8.22 2jr6A5 GLU 26 HA 0.15 0.23 0.89 -0.75 4.29 4.80 2jr6A5 GLU 26 HB2 0.21 -0.03 -0.04 -0.04 2.09 2.19 2jr6A5 GLU 26 HB3 0.43 0.02 -0.15 -0.04 1.99 2.25 2jr6A5 GLU 26 HG2 0.17 0.05 -0.22 -0.04 2.34 2.30 2jr6A5 GLU 26 HG3 0.13 0.01 -0.39 -0.04 2.34 2.05 2jr6A5 LEU 27 H 0.23 0.92 0.27 -0.55 8.37 9.25 2jr6A5 LEU 27 HA 0.18 0.14 0.63 -0.75 4.35 4.54 2jr6A5 LEU 27 HB2 0.28 -0.04 0.12 -0.04 1.64 1.96 2jr6A5 LEU 27 HB3 0.20 -0.04 -0.19 -0.04 1.64 1.57 2jr6A5 LEU 27 HG 0.13 0.03 -0.22 -0.04 1.64 1.53 2jr6A5 LEU 27 HD13 0.05 -0.00 -0.20 -0.04 0.93 0.73 2jr6A5 LEU 27 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.73 2jr6A5 TRP 28 H 0.35 0.85 0.15 -0.55 7.97 8.78 2jr6A5 TRP 28 HA 0.08 0.15 0.70 -0.75 4.62 4.80 2jr6A5 TRP 28 HB2 0.18 0.15 0.21 -0.04 3.23 3.73 2jr6A5 TRP 28 HB3 0.04 -0.06 -0.02 -0.04 3.23 3.15 2jr6A5 TRP 28 HD1 0.06 -0.08 -0.64 -0.04 7.22 6.52 2jr6A5 TRP 28 HE1 -0.02 -0.02 -0.14 -0.04 10.20 9.98 2jr6A5 TRP 28 HE3 -0.26 -0.05 -0.03 -0.04 7.59 7.21 2jr6A5 TRP 28 HZ2 -0.09 -0.04 -0.05 -0.04 7.44 7.22 2jr6A5 TRP 28 HZ3 -0.23 0.08 -0.32 -0.04 7.13 6.62 2jr6A5 TRP 28 HH2 -0.11 0.04 -0.04 -0.04 7.19 7.05 2jr6A5 SER 29 H 0.21 0.73 0.29 -0.55 8.46 9.14 2jr6A5 SER 29 HA 0.16 0.18 0.93 -0.75 4.49 5.01 2jr6A5 SER 29 HB2 0.16 0.02 0.12 -0.04 3.95 4.21 2jr6A5 SER 29 HB3 0.14 -0.09 0.03 -0.04 3.93 3.97 2jr6A5 ARG 30 H 0.13 0.35 0.00 -0.55 8.46 8.39 2jr6A5 ARG 30 HA -0.00 0.12 0.38 -0.75 4.34 4.08 2jr6A5 ARG 30 HB2 0.09 0.08 0.09 -0.04 1.90 2.12 2jr6A5 ARG 30 HB3 0.07 -0.01 0.10 -0.04 1.80 1.92 2jr6A5 ARG 30 HG2 0.02 -0.00 -0.11 -0.04 1.67 1.54 2jr6A5 ARG 30 HG3 -0.00 0.02 0.06 -0.04 1.67 1.71 2jr6A5 ARG 30 HD2 0.07 0.06 0.02 -0.04 3.22 3.33 2jr6A5 ARG 30 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.19 2jr6A5 GLN 31 H 0.06 0.10 -0.15 -0.55 8.47 7.93 2jr6A5 GLN 31 HA 0.02 0.16 0.38 -0.75 4.36 4.17 2jr6A5 GLN 31 HB2 0.03 0.07 0.10 -0.04 2.15 2.31 2jr6A5 GLN 31 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 2jr6A5 GLN 31 HG2 0.05 0.02 -0.28 -0.04 2.40 2.15 2jr6A5 GLN 31 HG3 0.04 0.03 -0.05 -0.04 2.39 2.37 2jr6A5 GLN 31 HE21 0.05 0.01 0.03 -0.04 6.97 7.01 2jr6A5 GLN 31 HE22 0.07 0.24 0.03 -0.04 7.69 7.98 2jr6A5 ALA 32 H 0.04 0.14 -0.67 -0.55 8.40 7.36 2jr6A5 ALA 32 HA 0.02 0.24 0.84 -0.75 4.34 4.69 2jr6A5 ALA 32 HB3 0.07 -0.02 0.00 -0.04 1.41 1.42 2jr6A5 LYS 33 H 0.00 0.09 -0.13 -0.55 8.42 7.83 2jr6A5 LYS 33 HA -0.07 0.00 0.36 -0.75 4.32 3.86 2jr6A5 LYS 33 HB2 -0.03 0.20 0.02 -0.04 1.87 2.01 2jr6A5 LYS 33 HB3 -0.06 -0.04 0.25 -0.04 1.79 1.90 2jr6A5 LYS 33 HG2 -0.04 -0.00 0.05 -0.04 1.46 1.43 2jr6A5 LYS 33 HG3 -0.02 0.01 -0.24 -0.04 1.46 1.17 2jr6A5 LYS 33 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2jr6A5 LYS 33 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.58 2jr6A5 LYS 33 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jr6A5 LYS 33 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 2jr6A5 LEU 34 H -0.01 0.27 -0.14 -0.55 8.37 7.94 2jr6A5 LEU 34 HA -0.10 0.21 0.95 -0.75 4.35 4.65 2jr6A5 LEU 34 HB2 -0.02 -0.14 -0.13 -0.04 1.64 1.30 2jr6A5 LEU 34 HB3 -0.18 0.03 -0.08 -0.04 1.64 1.37 2jr6A5 LEU 34 HG -0.03 0.28 -0.38 -0.04 1.64 1.47 2jr6A5 LEU 34 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2jr6A5 LEU 34 HD23 -0.07 0.04 -0.20 -0.04 0.89 0.61 2jr6A5 ALA 35 H -0.15 0.56 0.25 -0.55 8.40 8.52 2jr6A5 ALA 35 HA 0.19 0.23 0.93 -0.75 4.34 4.93 2jr6A5 ALA 35 HB3 0.08 -0.01 -0.13 -0.04 1.41 1.31 2jr6A5 TYR 36 H 0.35 0.57 0.29 -0.55 8.29 8.95 2jr6A5 TYR 36 HA 0.09 0.27 0.96 -0.75 4.56 5.12 2jr6A5 TYR 36 HB2 0.10 -0.09 0.00 -0.04 3.06 3.03 2jr6A5 TYR 36 HB3 0.09 0.12 -0.14 -0.04 2.98 3.01 2jr6A5 TYR 36 HD2 0.08 0.07 -0.02 -0.04 7.15 7.25 2jr6A5 TYR 36 HE2 0.05 -0.06 -0.26 -0.04 6.85 6.54 2jr6A5 PRO 37 HA 0.15 0.14 0.58 -0.51 4.44 4.80 2jr6A5 PRO 37 HB2 0.20 -0.04 0.04 -0.04 2.28 2.44 2jr6A5 PRO 37 HB3 0.10 0.08 0.08 -0.04 2.02 2.24 2jr6A5 PRO 37 HG2 0.09 -0.01 0.12 -0.04 2.03 2.19 2jr6A5 PRO 37 HG3 0.07 0.14 0.05 -0.04 2.03 2.25 2jr6A5 PRO 37 HD2 0.28 0.35 0.32 -0.04 3.68 4.58 2jr6A5 PRO 37 HD3 0.12 0.17 0.22 -0.04 3.65 4.12 2jr6A5 ILE 38 H 0.12 0.66 0.40 -0.55 8.25 8.88 2jr6A5 ILE 38 HA 0.07 0.09 0.90 -0.75 4.18 4.49 2jr6A5 ILE 38 HB 0.06 0.30 0.06 -0.04 1.89 2.27 2jr6A5 ILE 38 HG12 0.09 0.03 -0.30 -0.04 1.49 1.26 2jr6A5 ILE 38 HG13 0.05 -0.03 -0.21 -0.04 1.21 0.97 2jr6A5 ILE 38 HG23 -0.00 -0.09 -0.21 -0.04 0.93 0.59 2jr6A5 ILE 38 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 2jr6A5 LYS 39 H 0.02 0.51 -0.03 -0.55 8.42 8.38 2jr6A5 LYS 39 HA 0.08 0.25 0.96 -0.75 4.32 4.85 2jr6A5 LYS 39 HB2 0.33 0.03 -0.02 -0.04 1.87 2.17 2jr6A5 LYS 39 HB3 0.09 -0.00 0.20 -0.04 1.79 2.04 2jr6A5 LYS 39 HG2 0.19 -0.00 0.03 -0.04 1.46 1.64 2jr6A5 LYS 39 HG3 0.08 -0.00 0.04 -0.04 1.46 1.54 2jr6A5 LYS 39 HD2 0.07 0.03 0.09 -0.04 1.69 1.84 2jr6A5 LYS 39 HD3 0.11 0.01 -0.00 -0.04 1.68 1.76 2jr6A5 LYS 39 HE2 0.06 -0.01 -0.00 -0.04 2.99 2.99 2jr6A5 LYS 39 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2jr6A5 ASP 40 H 0.01 0.22 -0.36 -0.55 8.40 7.72 2jr6A5 ASP 40 HA -0.03 0.00 0.27 -0.75 4.63 4.12 2jr6A5 ASP 40 HB2 -0.00 0.13 -0.11 -0.04 2.71 2.69 2jr6A5 ASP 40 HB3 -0.02 0.02 0.12 -0.04 2.70 2.78 2jr6A5 GLY 41 H -0.05 0.04 -0.17 -0.55 8.43 7.70 2jr6A5 GLY 41 HA2 -0.07 0.00 0.26 -0.51 4.01 3.69 2jr6A5 GLY 41 HA3 -0.06 0.26 0.75 -0.51 4.01 4.45 2jr6A5 ILE 42 H -0.07 0.12 -0.73 -0.55 8.25 7.02 2jr6A5 ILE 42 HA -0.17 0.29 0.88 -0.75 4.18 4.42 2jr6A5 ILE 42 HB -0.19 -0.02 0.13 -0.04 1.89 1.77 2jr6A5 ILE 42 HG12 -0.07 0.07 -0.23 -0.04 1.49 1.22 2jr6A5 ILE 42 HG13 -0.08 -0.01 -0.04 -0.04 1.21 1.04 2jr6A5 ILE 42 HG23 -0.63 -0.01 -0.12 -0.04 0.93 0.14 2jr6A5 ILE 42 HD13 -0.10 0.04 -0.10 -0.04 0.88 0.68 2jr6A5 PRO 43 HA -0.02 0.07 0.56 -0.51 4.44 4.54 2jr6A5 PRO 43 HB2 -0.08 0.01 0.08 -0.04 2.28 2.25 2jr6A5 PRO 43 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 2jr6A5 PRO 43 HG2 -0.08 0.08 0.03 -0.04 2.03 2.02 2jr6A5 PRO 43 HG3 -0.07 -0.03 -0.09 -0.04 2.03 1.80 2jr6A5 PRO 43 HD2 -0.13 0.12 0.15 -0.04 3.68 3.78 2jr6A5 PRO 43 HD3 -0.11 0.43 -0.32 -0.04 3.65 3.61 2jr6A5 TYR 44 H 0.13 0.74 0.30 -0.55 8.29 8.90 2jr6A5 TYR 44 HA 0.04 0.10 0.57 -0.75 4.56 4.52 2jr6A5 TYR 44 HB2 0.07 0.14 0.25 -0.04 3.06 3.48 2jr6A5 TYR 44 HB3 0.07 -0.10 0.17 -0.04 2.98 3.08 2jr6A5 TYR 44 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 2jr6A5 TYR 44 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 2jr6A5 MET 45 H 0.04 0.55 -0.03 -0.55 8.47 8.49 2jr6A5 MET 45 HA 0.19 0.08 0.51 -0.75 4.52 4.54 2jr6A5 MET 45 HB2 -0.19 -0.04 0.13 -0.04 2.15 2.01 2jr6A5 MET 45 HB3 -0.22 0.01 0.02 -0.04 2.03 1.81 2jr6A5 MET 45 HG2 -0.04 0.15 0.13 -0.04 2.63 2.83 2jr6A5 MET 45 HG3 0.01 -0.05 0.14 -0.04 2.56 2.62 2jr6A5 MET 45 HE3 -0.11 0.01 0.02 -0.04 2.10 1.98 2jr6A5 LEU 46 H 0.32 0.69 -0.11 -0.55 8.37 8.72 2jr6A5 LEU 46 HA 0.14 0.18 0.93 -0.75 4.35 4.84 2jr6A5 LEU 46 HB2 0.11 0.04 0.13 -0.04 1.64 1.88 2jr6A5 LEU 46 HB3 0.08 -0.09 0.06 -0.04 1.64 1.65 2jr6A5 LEU 46 HG 0.23 -0.04 -0.26 -0.04 1.64 1.54 2jr6A5 LEU 46 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 2jr6A5 LEU 46 HD23 0.11 0.04 -0.08 -0.04 0.89 0.92 2jr6A5 GLU 47 H 0.10 0.21 0.16 -0.55 8.60 8.53 2jr6A5 GLU 47 HA 0.08 0.11 0.32 -0.75 4.29 4.04 2jr6A5 GLU 47 HB2 0.05 -0.03 0.11 -0.04 2.09 2.17 2jr6A5 GLU 47 HB3 0.04 0.07 0.04 -0.04 1.99 2.10 2jr6A5 GLU 47 HG2 0.10 -0.01 0.08 -0.04 2.34 2.47 2jr6A5 GLU 47 HG3 0.06 0.04 0.03 -0.04 2.34 2.43 2jr6A5 ASN 48 H 0.03 -0.02 -0.12 -0.55 8.53 7.88 2jr6A5 ASN 48 HA -0.01 0.16 0.50 -0.75 4.76 4.66 2jr6A5 ASN 48 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 2jr6A5 ASN 48 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 2jr6A5 ASN 48 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 2jr6A5 ASN 48 HD22 -0.01 0.00 0.01 -0.04 7.74 7.71 2jr6A5 GLU 49 H 0.02 -0.10 -0.32 -0.55 8.60 7.65 2jr6A5 GLU 49 HA -0.02 0.09 0.45 -0.75 4.29 4.05 2jr6A5 GLU 49 HB2 0.06 -0.01 0.15 -0.04 2.09 2.25 2jr6A5 GLU 49 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2jr6A5 GLU 49 HG2 -0.01 -0.11 -0.01 -0.04 2.34 2.17 2jr6A5 GLU 49 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.28 2jr6A5 ALA 50 H -0.07 0.38 -0.11 -0.55 8.40 8.06 2jr6A5 ALA 50 HA -0.33 0.16 0.66 -0.75 4.34 4.08 2jr6A5 ALA 50 HB3 -0.54 -0.01 0.05 -0.04 1.41 0.86 2jr6A5 ARG 51 H -0.15 0.45 0.42 -0.55 8.46 8.62 2jr6A5 ARG 51 HA -0.08 0.23 0.94 -0.75 4.34 4.68 2jr6A5 ARG 51 HB2 -0.05 0.02 0.08 -0.04 1.90 1.90 2jr6A5 ARG 51 HB3 -0.04 0.08 0.03 -0.04 1.80 1.82 2jr6A5 ARG 51 HG2 -0.03 0.09 0.14 -0.04 1.67 1.83 2jr6A5 ARG 51 HG3 -0.04 -0.09 -0.04 -0.04 1.67 1.45 2jr6A5 ARG 51 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2jr6A5 ARG 51 HD3 0.04 -0.07 -0.06 -0.04 3.22 3.09 2jr6A5 PRO 52 HA -0.09 0.19 0.68 -0.51 4.44 4.70 2jr6A5 PRO 52 HB2 -0.07 -0.04 -0.03 -0.04 2.28 2.10 2jr6A5 PRO 52 HB3 -0.06 0.08 0.14 -0.04 2.02 2.14 2jr6A5 PRO 52 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 2jr6A5 PRO 52 HG3 -0.06 0.06 0.09 -0.04 2.03 2.08 2jr6A5 PRO 52 HD2 -0.06 0.05 0.22 -0.04 3.68 3.85 2jr6A5 PRO 52 HD3 -0.06 0.24 0.29 -0.04 3.65 4.08 2jr6A5 LEU 53 H -0.14 0.73 0.24 -0.55 8.37 8.65 2jr6A5 LEU 53 HA -0.25 0.06 0.64 -0.75 4.35 4.05 2jr6A5 LEU 53 HB2 -0.24 0.03 -0.09 -0.04 1.64 1.30 2jr6A5 LEU 53 HB3 -0.40 -0.01 -0.13 -0.04 1.64 1.05 2jr6A5 LEU 53 HG -0.35 0.03 -0.46 -0.04 1.64 0.82 2jr6A5 LEU 53 HD13 -0.51 -0.03 -0.24 -0.04 0.93 0.12 2jr6A5 LEU 53 HD23 -1.09 -0.01 -0.15 -0.04 0.89 -0.40 2jr6A5 SER 54 H -0.21 0.10 0.13 -0.55 8.46 7.95 2jr6A5 SER 54 HA -0.10 0.26 0.71 -0.75 4.49 4.61 2jr6A5 SER 54 HB2 -0.07 -0.12 0.13 -0.04 3.95 3.85 2jr6A5 SER 54 HB3 -0.07 0.15 0.07 -0.04 3.93 4.04 2jr6A5 GLU 55 H -0.07 0.19 0.16 -0.55 8.60 8.34 2jr6A5 GLU 55 HA -0.07 0.14 0.30 -0.75 4.29 3.90 2jr6A5 GLU 55 HB2 -0.04 -0.08 0.15 -0.04 2.09 2.08 2jr6A5 GLU 55 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 2jr6A5 GLU 55 HG2 -0.04 -0.02 0.14 -0.04 2.34 2.37 2jr6A5 GLU 55 HG3 -0.03 0.05 0.06 -0.04 2.34 2.37 2jr6A5 GLU 56 H -0.05 0.09 -0.05 -0.55 8.60 8.05 2jr6A5 GLU 56 HA -0.01 0.11 0.37 -0.75 4.29 4.00 2jr6A5 GLU 56 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 2jr6A5 GLU 56 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 2jr6A5 GLU 56 HG2 0.03 0.06 -0.19 -0.04 2.34 2.20 2jr6A5 GLU 56 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2jr6A5 GLU 57 H -0.11 -0.01 -0.36 -0.55 8.60 7.57 2jr6A5 GLU 57 HA -0.07 0.13 0.35 -0.75 4.29 3.95 2jr6A5 GLU 57 HB2 -0.40 0.06 0.08 -0.04 2.09 1.79 2jr6A5 GLU 57 HB3 -0.97 0.06 -0.07 -0.04 1.99 0.97 2jr6A5 GLU 57 HG2 -0.09 -0.12 0.00 -0.04 2.34 2.09 2jr6A5 GLU 57 HG3 -0.17 0.02 0.02 -0.04 2.34 2.17 2jr6A5 LEU 58 H -0.26 0.72 -0.10 -0.55 8.37 8.18 2jr6A5 LEU 58 HA -0.22 -0.02 0.35 -0.75 4.35 3.70 2jr6A5 LEU 58 HB2 -0.09 0.13 0.15 -0.04 1.64 1.78 2jr6A5 LEU 58 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.45 2jr6A5 LEU 58 HG -0.20 0.22 -0.24 -0.04 1.64 1.37 2jr6A5 LEU 58 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2jr6A5 LEU 58 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.64 2jr6A5 LYS 59 H -0.05 0.64 -0.24 -0.55 8.42 8.22 2jr6A5 LYS 59 HA 0.03 0.04 0.46 -0.75 4.32 4.09 2jr6A5 LYS 59 HB2 -0.01 0.14 0.10 -0.04 1.87 2.06 2jr6A5 LYS 59 HB3 0.02 -0.02 0.01 -0.04 1.79 1.75 2jr6A5 LYS 59 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 2jr6A5 LYS 59 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 2jr6A5 LYS 59 HD2 0.03 -0.02 0.07 -0.04 1.69 1.73 2jr6A5 LYS 59 HD3 0.03 0.03 0.12 -0.04 1.68 1.82 2jr6A5 LYS 59 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2jr6A5 LYS 59 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2jr6A5 ALA 60 H 0.05 0.37 -0.54 -0.55 8.40 7.73 2jr6A5 ALA 60 HA 0.14 0.09 0.92 -0.75 4.34 4.74 2jr6A5 ALA 60 HB3 0.15 -0.02 0.10 -0.04 1.41 1.60 2jr6A5 LEU 61 H 0.19 0.24 -0.35 -0.55 8.37 7.91 2jr6A5 LEU 61 HA 0.49 0.15 0.58 -0.75 4.35 4.81 2jr6A5 LEU 61 HB2 0.38 -0.07 0.15 -0.04 1.64 2.05 2jr6A5 LEU 61 HB3 0.41 0.05 0.08 -0.04 1.64 2.13 2jr6A5 LEU 61 HG 0.15 0.10 0.02 -0.04 1.64 1.87 2jr6A5 LEU 61 HD13 0.15 -0.02 -0.23 -0.04 0.93 0.79 2jr6A5 LEU 61 HD23 0.12 -0.01 0.05 -0.04 0.89 1.01 2jr6A5 GLU 62 H 0.20 0.00 -0.76 -0.55 8.60 7.49 2jr6A5 GLU 62 HA 0.16 0.07 0.29 -0.75 4.29 4.06 2jr6A5 GLU 62 HB2 0.16 0.09 0.03 -0.04 2.09 2.32 2jr6A5 GLU 62 HB3 0.20 -0.07 -0.10 -0.04 1.99 1.97 2jr6A5 GLU 62 HG2 0.14 0.05 0.05 -0.04 2.34 2.54 2jr6A5 GLU 62 HG3 0.15 0.07 0.03 -0.04 2.34 2.56 2jr6A5 HIS 63 H 0.16 0.11 0.16 -0.55 8.41 8.30 2jr6A5 HIS 63 HA 0.01 0.21 0.54 -0.75 4.63 4.64 2jr6A5 HIS 63 HB2 -0.08 0.04 0.12 -0.04 3.26 3.30 2jr6A5 HIS 63 HB3 -0.20 -0.01 0.10 -0.04 3.20 3.04 2jr6A5 HIS 63 HD2 -0.12 0.04 0.08 -0.04 6.97 6.93 2jr6A5 HIS 63 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71 2jr6A5 HIS 64 H 0.16 0.04 -0.16 -0.55 8.41 7.90 2jr6A5 HIS 64 HA 0.05 0.17 0.51 -0.75 4.63 4.60 2jr6A5 HIS 64 HB2 0.10 0.02 0.13 -0.04 3.26 3.48 2jr6A5 HIS 64 HB3 0.11 -0.02 0.21 -0.04 3.20 3.46 2jr6A5 HIS 64 HD2 0.03 0.10 0.08 -0.04 6.97 7.14 2jr6A5 HIS 64 HE1 0.07 0.01 0.02 -0.04 7.75 7.81 2jr6A5 HIS 65 H 0.10 0.71 -0.38 -0.55 8.41 8.29 2jr6A5 HIS 65 HA 0.08 0.12 0.35 -0.75 4.63 4.43 2jr6A5 HIS 65 HB2 -0.01 0.13 0.01 -0.04 3.26 3.36 2jr6A5 HIS 65 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.12 2jr6A5 HIS 65 HD2 -0.02 -0.04 -0.16 -0.04 6.97 6.71 2jr6A5 HIS 65 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.74 2jr6A5 HIS 66 H 0.29 0.09 -0.21 -0.55 8.41 8.03 2jr6A5 HIS 66 HA -0.00 0.24 0.68 -0.75 4.63 4.79 2jr6A5 HIS 66 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 2jr6A5 HIS 66 HB3 0.06 0.01 -0.17 -0.04 3.20 3.06 2jr6A5 HIS 66 HD2 -0.06 -0.03 -0.13 -0.04 6.97 6.71 2jr6A5 HIS 66 HE1 -0.11 0.02 -0.06 -0.04 7.75 7.56 2jr6A5 HIS 67 H 0.16 0.13 -0.41 -0.55 8.41 7.74 2jr6A5 HIS 67 HA 0.19 -0.00 0.34 -0.75 4.63 4.41 2jr6A5 HIS 67 HB2 -0.00 0.04 -0.04 -0.04 3.26 3.22 2jr6A5 HIS 67 HB3 -0.04 0.12 0.23 -0.04 3.20 3.46 2jr6A5 HIS 67 HD2 -0.07 -0.01 -0.00 -0.04 6.97 6.84 2jr6A5 HIS 67 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2jr6A5 HIS 68 H -0.14 0.43 0.23 -0.55 8.41 8.38 2jr6A5 HIS 68 HA -0.49 0.10 0.30 -0.75 4.63 3.78 2jr6A5 HIS 68 HB2 -0.46 0.13 -0.24 -0.04 3.26 2.65 2jr6A5 HIS 68 HB3 -0.43 -0.01 -0.08 -0.04 3.20 2.63 2jr6A5 HIS 68 HD2 -0.04 -0.00 0.01 -0.04 6.97 6.89 2jr6A5 HIS 68 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69