============================================================================= 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 3.265 5.899 -13.322 -99.200 -91.000 TYR 20 0.840 6.647 0.863 -4.083 -99.200 -91.000 HIS 21 0.900 7.460 -4.846 3.099 -99.200 -91.000 TRP 28 1.040 2.725 -4.193 3.411 -99.200 -91.000 TRP6 28 1.020 4.116 -4.529 5.286 -99.200 -91.000 TYR 36 0.840 -4.854 -3.180 -1.779 -99.200 -91.000 TYR 44 0.840 -7.262 -8.295 -9.849 -99.200 -91.000 HIS 63 0.900 5.074 7.461 6.393 -99.200 -91.000 HIS 64 0.900 11.954 8.650 12.080 -99.200 -91.000 HIS 65 0.900 11.778 14.898 10.456 -99.200 -91.000 HIS 66 0.900 9.912 14.396 5.056 -99.200 -91.000 HIS 67 0.900 11.234 4.883 3.559 -99.200 -91.000 HIS 68 0.900 15.502 11.730 0.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr6A4 MET 1 HA 0.01 -0.03 0.16 -0.75 4.52 3.91 2jr6A4 MET 1 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 2jr6A4 MET 1 HB3 0.01 -0.02 -0.06 -0.04 2.03 1.92 2jr6A4 MET 1 HG2 0.01 -0.01 0.00 -0.04 2.63 2.59 2jr6A4 MET 1 HG3 0.01 -0.00 0.05 -0.04 2.56 2.57 2jr6A4 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2jr6A4 GLU 2 H 0.02 0.21 0.09 -0.55 8.60 8.38 2jr6A4 GLU 2 HA 0.04 0.02 0.54 -0.75 4.29 4.13 2jr6A4 GLU 2 HB2 0.06 -0.02 0.04 -0.04 2.09 2.12 2jr6A4 GLU 2 HB3 0.06 0.03 0.07 -0.04 1.99 2.10 2jr6A4 GLU 2 HG2 0.02 0.00 0.03 -0.04 2.34 2.36 2jr6A4 GLU 2 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2jr6A4 LYS 3 H 0.06 0.14 0.19 -0.55 8.42 8.25 2jr6A4 LYS 3 HA 0.16 0.21 0.95 -0.75 4.32 4.89 2jr6A4 LYS 3 HB2 0.04 -0.12 0.16 -0.04 1.87 1.90 2jr6A4 LYS 3 HB3 0.05 0.13 -0.02 -0.04 1.79 1.91 2jr6A4 LYS 3 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 2jr6A4 LYS 3 HG3 0.02 0.00 -0.20 -0.04 1.46 1.24 2jr6A4 LYS 3 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2jr6A4 LYS 3 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 2jr6A4 LYS 3 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 2jr6A4 LYS 3 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2jr6A4 LYS 4 H 0.00 0.18 0.16 -0.55 8.42 8.21 2jr6A4 LYS 4 HA -0.15 0.00 0.38 -0.75 4.32 3.80 2jr6A4 LYS 4 HB2 -0.04 -0.01 0.21 -0.04 1.87 1.99 2jr6A4 LYS 4 HB3 -0.02 0.03 0.06 -0.04 1.79 1.81 2jr6A4 LYS 4 HG2 0.02 0.10 -0.25 -0.04 1.46 1.28 2jr6A4 LYS 4 HG3 0.01 -0.01 0.18 -0.04 1.46 1.60 2jr6A4 LYS 4 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2jr6A4 LYS 4 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2jr6A4 LYS 4 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2jr6A4 LYS 4 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2jr6A4 PHE 5 H -0.03 0.14 -0.27 -0.55 8.34 7.64 2jr6A4 PHE 5 HA 0.02 0.17 0.39 -0.75 4.62 4.45 2jr6A4 PHE 5 HB2 0.01 0.05 0.04 -0.04 3.15 3.21 2jr6A4 PHE 5 HB3 0.01 0.08 -0.06 -0.04 3.06 3.05 2jr6A4 PHE 5 HD2 0.01 0.05 -0.15 -0.04 7.28 7.15 2jr6A4 PHE 5 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 2jr6A4 PHE 5 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2jr6A4 LEU 6 H -0.58 -0.02 -0.35 -0.55 8.37 6.87 2jr6A4 LEU 6 HA -0.05 0.21 0.66 -0.75 4.35 4.42 2jr6A4 LEU 6 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 2jr6A4 LEU 6 HB3 -0.41 0.02 0.04 -0.04 1.64 1.24 2jr6A4 LEU 6 HG -0.17 0.03 -0.01 -0.04 1.64 1.46 2jr6A4 LEU 6 HD13 -0.48 -0.04 0.02 -0.04 0.93 0.39 2jr6A4 LEU 6 HD23 -0.03 0.04 -0.19 -0.04 0.89 0.67 2jr6A4 ASP 7 H -0.08 0.18 -0.38 -0.55 8.40 7.57 2jr6A4 ASP 7 HA 0.00 0.10 0.45 -0.75 4.63 4.42 2jr6A4 ASP 7 HB2 -0.02 -0.11 0.14 -0.04 2.71 2.68 2jr6A4 ASP 7 HB3 -0.01 0.30 0.20 -0.04 2.70 3.15 2jr6A4 ILE 8 H 0.03 0.15 -0.42 -0.55 8.25 7.47 2jr6A4 ILE 8 HA 0.03 0.13 0.46 -0.75 4.18 4.05 2jr6A4 ILE 8 HB 0.05 -0.01 0.11 -0.04 1.89 1.99 2jr6A4 ILE 8 HG12 0.08 -0.06 0.02 -0.04 1.49 1.49 2jr6A4 ILE 8 HG13 0.08 0.09 -0.02 -0.04 1.21 1.32 2jr6A4 ILE 8 HG23 0.04 0.00 -0.02 -0.04 0.93 0.91 2jr6A4 ILE 8 HD13 0.08 -0.01 -0.21 -0.04 0.88 0.71 2jr6A4 LEU 9 H 0.05 0.21 -0.78 -0.55 8.37 7.30 2jr6A4 LEU 9 HA 0.07 0.05 0.62 -0.75 4.35 4.33 2jr6A4 LEU 9 HB2 0.07 0.13 0.17 -0.04 1.64 1.97 2jr6A4 LEU 9 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.64 2jr6A4 LEU 9 HG 0.07 0.00 0.08 -0.04 1.64 1.76 2jr6A4 LEU 9 HD13 0.08 -0.02 0.03 -0.04 0.93 0.98 2jr6A4 LEU 9 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 2jr6A4 VAL 10 H 0.07 0.21 0.16 -0.55 8.24 8.13 2jr6A4 VAL 10 HA 0.07 0.15 0.75 -0.75 4.13 4.35 2jr6A4 VAL 10 HB 0.05 -0.07 -0.32 -0.04 2.12 1.74 2jr6A4 VAL 10 HG13 0.04 -0.01 -0.45 -0.04 0.97 0.51 2jr6A4 VAL 10 HG23 0.04 0.04 -0.16 -0.04 0.95 0.83 2jr6A4 CYS 11 H 0.08 0.68 0.12 -0.55 8.50 8.83 2jr6A4 CYS 11 HA 0.16 0.14 0.45 -0.75 4.58 4.59 2jr6A4 CYS 11 HB2 0.07 -0.34 0.11 -0.04 2.97 2.77 2jr6A4 CYS 11 HB3 0.11 -0.06 0.10 -0.04 2.97 3.08 2jr6A4 PRO 12 HA 0.01 0.18 0.47 -0.51 4.44 4.59 2jr6A4 PRO 12 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.25 2jr6A4 PRO 12 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 2jr6A4 PRO 12 HG2 -0.06 -0.02 0.09 -0.04 2.03 2.01 2jr6A4 PRO 12 HG3 -0.13 0.08 0.09 -0.04 2.03 2.03 2jr6A4 PRO 12 HD2 0.06 -0.00 0.23 -0.04 3.68 3.92 2jr6A4 PRO 12 HD3 0.04 0.25 0.20 -0.04 3.65 4.10 2jr6A4 VAL 13 H 0.02 -0.00 -0.12 -0.55 8.24 7.59 2jr6A4 VAL 13 HA 0.00 0.25 0.70 -0.75 4.13 4.32 2jr6A4 VAL 13 HB 0.02 -0.15 0.13 -0.04 2.12 2.08 2jr6A4 VAL 13 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 2jr6A4 VAL 13 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 2jr6A4 THR 14 H 0.04 0.01 0.03 -0.55 8.28 7.81 2jr6A4 THR 14 HA 0.02 0.17 0.32 -0.75 4.39 4.15 2jr6A4 THR 14 HB 0.04 -0.12 -0.10 -0.04 4.32 4.10 2jr6A4 THR 14 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 2jr6A4 LYS 15 H 0.04 -0.07 -0.56 -0.55 8.42 7.28 2jr6A4 LYS 15 HA 0.04 0.36 0.22 -0.75 4.32 4.18 2jr6A4 LYS 15 HB2 0.02 0.16 -0.15 -0.04 1.87 1.86 2jr6A4 LYS 15 HB3 0.02 -0.05 0.15 -0.04 1.79 1.87 2jr6A4 LYS 15 HG2 0.02 0.05 -0.08 -0.04 1.46 1.41 2jr6A4 LYS 15 HG3 0.02 0.10 -0.44 -0.04 1.46 1.10 2jr6A4 LYS 15 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.57 2jr6A4 LYS 15 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.57 2jr6A4 LYS 15 HE2 0.01 0.10 -0.02 -0.04 2.99 3.03 2jr6A4 LYS 15 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.87 2jr6A4 GLY 16 H 0.05 -0.14 -0.32 -0.55 8.43 7.47 2jr6A4 GLY 16 HA2 0.04 0.25 0.84 -0.51 4.01 4.64 2jr6A4 GLY 16 HA3 0.04 -0.03 0.28 -0.51 4.01 3.79 2jr6A4 ARG 17 H 0.05 0.09 0.16 -0.55 8.46 8.20 2jr6A4 ARG 17 HA 0.06 0.23 0.45 -0.75 4.34 4.32 2jr6A4 ARG 17 HB2 0.05 -0.08 0.16 -0.04 1.90 2.00 2jr6A4 ARG 17 HB3 0.06 0.06 -0.01 -0.04 1.80 1.86 2jr6A4 ARG 17 HG2 0.03 -0.01 0.04 -0.04 1.67 1.70 2jr6A4 ARG 17 HG3 0.03 -0.04 0.07 -0.04 1.67 1.68 2jr6A4 ARG 17 HD2 0.05 0.20 0.14 -0.04 3.22 3.56 2jr6A4 ARG 17 HD3 0.03 0.16 0.14 -0.04 3.22 3.50 2jr6A4 LEU 18 H 0.06 0.39 0.26 -0.55 8.37 8.53 2jr6A4 LEU 18 HA 0.06 0.20 0.92 -0.75 4.35 4.78 2jr6A4 LEU 18 HB2 0.09 0.10 -0.01 -0.04 1.64 1.78 2jr6A4 LEU 18 HB3 0.05 -0.08 -0.13 -0.04 1.64 1.44 2jr6A4 LEU 18 HG 0.10 -0.00 -0.43 -0.04 1.64 1.26 2jr6A4 LEU 18 HD13 0.17 0.00 -0.36 -0.04 0.93 0.70 2jr6A4 LEU 18 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.61 2jr6A4 GLU 19 H 0.07 0.63 0.25 -0.55 8.60 9.01 2jr6A4 GLU 19 HA -0.06 0.15 0.91 -0.75 4.29 4.53 2jr6A4 GLU 19 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 2jr6A4 GLU 19 HB3 -0.13 0.04 0.05 -0.04 1.99 1.91 2jr6A4 GLU 19 HG2 0.01 0.08 -0.04 -0.04 2.34 2.34 2jr6A4 GLU 19 HG3 0.09 -0.04 -0.21 -0.04 2.34 2.13 2jr6A4 TYR 20 H -0.29 0.13 0.11 -0.55 8.29 7.70 2jr6A4 TYR 20 HA -0.04 0.27 0.73 -0.75 4.56 4.77 2jr6A4 TYR 20 HB2 -0.04 0.02 -0.04 -0.04 3.06 2.96 2jr6A4 TYR 20 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.91 2jr6A4 TYR 20 HD2 -0.04 0.01 -0.12 -0.04 7.15 6.96 2jr6A4 TYR 20 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.75 2jr6A4 HIS 21 H -0.02 0.77 0.43 -0.55 8.41 9.04 2jr6A4 HIS 21 HA -0.38 0.17 0.95 -0.75 4.63 4.61 2jr6A4 HIS 21 HB2 -1.64 0.06 -0.01 -0.04 3.26 1.63 2jr6A4 HIS 21 HB3 -0.67 -0.05 0.07 -0.04 3.20 2.51 2jr6A4 HIS 21 HD2 -0.77 0.09 0.01 -0.04 6.97 6.26 2jr6A4 HIS 21 HE1 -0.15 -0.02 -0.04 -0.04 7.75 7.50 2jr6A4 GLN 22 H -0.64 0.15 0.14 -0.55 8.47 7.57 2jr6A4 GLN 22 HA -0.06 0.12 0.46 -0.75 4.36 4.12 2jr6A4 GLN 22 HB2 -0.27 0.05 0.12 -0.04 2.15 2.01 2jr6A4 GLN 22 HB3 -0.10 -0.13 0.21 -0.04 2.02 1.96 2jr6A4 GLN 22 HG2 -0.09 0.05 0.04 -0.04 2.40 2.36 2jr6A4 GLN 22 HG3 -0.05 0.03 0.00 -0.04 2.39 2.33 2jr6A4 GLN 22 HE21 0.07 0.00 -0.06 -0.04 6.97 6.94 2jr6A4 GLN 22 HE22 -0.06 0.10 -0.02 -0.04 7.69 7.66 2jr6A4 ASP 23 H -0.05 0.19 0.09 -0.55 8.40 8.08 2jr6A4 ASP 23 HA 0.00 0.06 0.41 -0.75 4.63 4.35 2jr6A4 ASP 23 HB2 0.01 -0.03 -0.11 -0.04 2.71 2.54 2jr6A4 ASP 23 HB3 0.08 0.22 0.15 -0.04 2.70 3.10 2jr6A4 LYS 24 H 0.08 0.64 0.03 -0.55 8.42 8.61 2jr6A4 LYS 24 HA 0.06 0.22 0.84 -0.75 4.32 4.68 2jr6A4 LYS 24 HB2 0.15 -0.01 -0.09 -0.04 1.87 1.88 2jr6A4 LYS 24 HB3 0.09 0.03 0.05 -0.04 1.79 1.92 2jr6A4 LYS 24 HG2 0.08 0.05 -0.11 -0.04 1.46 1.43 2jr6A4 LYS 24 HG3 0.12 -0.08 -0.14 -0.04 1.46 1.32 2jr6A4 LYS 24 HD2 0.16 -0.01 -0.07 -0.04 1.69 1.74 2jr6A4 LYS 24 HD3 0.09 0.04 -0.04 -0.04 1.68 1.73 2jr6A4 LYS 24 HE2 0.09 0.02 -0.04 -0.04 2.99 3.02 2jr6A4 LYS 24 HE3 0.08 0.00 -0.05 -0.04 2.99 2.98 2jr6A4 GLN 25 H 0.04 -0.06 -0.37 -0.55 8.47 7.53 2jr6A4 GLN 25 HA 0.05 0.26 0.44 -0.75 4.36 4.36 2jr6A4 GLN 25 HB2 0.04 0.25 0.22 -0.04 2.15 2.61 2jr6A4 GLN 25 HB3 0.03 -0.07 0.18 -0.04 2.02 2.11 2jr6A4 GLN 25 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 2jr6A4 GLN 25 HG3 0.00 -0.06 -0.02 -0.04 2.39 2.28 2jr6A4 GLN 25 HE21 0.01 -0.16 -0.38 -0.04 6.97 6.39 2jr6A4 GLN 25 HE22 0.01 0.07 -0.19 -0.04 7.69 7.55 2jr6A4 GLU 26 H 0.10 0.42 0.17 -0.55 8.60 8.75 2jr6A4 GLU 26 HA 0.15 0.20 0.71 -0.75 4.29 4.60 2jr6A4 GLU 26 HB2 0.49 -0.05 -0.07 -0.04 2.09 2.42 2jr6A4 GLU 26 HB3 0.36 0.02 -0.20 -0.04 1.99 2.12 2jr6A4 GLU 26 HG2 0.21 0.09 -0.27 -0.04 2.34 2.32 2jr6A4 GLU 26 HG3 0.22 -0.13 -0.26 -0.04 2.34 2.13 2jr6A4 LEU 27 H 0.01 0.82 0.22 -0.55 8.37 8.87 2jr6A4 LEU 27 HA 0.08 0.12 0.81 -0.75 4.35 4.61 2jr6A4 LEU 27 HB2 -0.61 0.02 0.15 -0.04 1.64 1.16 2jr6A4 LEU 27 HB3 -0.21 0.00 -0.11 -0.04 1.64 1.28 2jr6A4 LEU 27 HG 0.07 0.01 -0.18 -0.04 1.64 1.49 2jr6A4 LEU 27 HD13 0.18 0.00 -0.13 -0.04 0.93 0.95 2jr6A4 LEU 27 HD23 0.13 0.01 -0.17 -0.04 0.89 0.81 2jr6A4 TRP 28 H 0.22 0.67 0.14 -0.55 7.97 8.45 2jr6A4 TRP 28 HA -0.12 0.14 0.75 -0.75 4.62 4.64 2jr6A4 TRP 28 HB2 -0.07 0.23 0.14 -0.04 3.23 3.49 2jr6A4 TRP 28 HB3 -0.10 -0.01 -0.10 -0.04 3.23 2.98 2jr6A4 TRP 28 HD1 -0.06 -0.16 -0.63 -0.04 7.22 6.33 2jr6A4 TRP 28 HE1 -0.04 -0.02 -0.14 -0.04 10.20 9.96 2jr6A4 TRP 28 HE3 -0.18 0.09 -0.17 -0.04 7.59 7.29 2jr6A4 TRP 28 HZ2 -0.24 -0.01 -0.07 -0.04 7.44 7.09 2jr6A4 TRP 28 HZ3 -0.25 0.05 -0.05 -0.04 7.13 6.84 2jr6A4 TRP 28 HH2 -0.32 -0.04 -0.05 -0.04 7.19 6.74 2jr6A4 SER 29 H -0.03 0.57 0.26 -0.55 8.46 8.71 2jr6A4 SER 29 HA 0.06 0.25 1.05 -0.75 4.49 5.09 2jr6A4 SER 29 HB2 0.03 0.13 -0.09 -0.04 3.95 3.98 2jr6A4 SER 29 HB3 0.01 0.02 0.20 -0.04 3.93 4.13 2jr6A4 ARG 30 H 0.04 0.32 0.13 -0.55 8.46 8.40 2jr6A4 ARG 30 HA -0.03 0.12 0.56 -0.75 4.34 4.25 2jr6A4 ARG 30 HB2 0.00 0.08 0.11 -0.04 1.90 2.05 2jr6A4 ARG 30 HB3 0.00 0.00 -0.03 -0.04 1.80 1.73 2jr6A4 ARG 30 HG2 -0.03 0.14 0.07 -0.04 1.67 1.81 2jr6A4 ARG 30 HG3 -0.06 0.04 -0.28 -0.04 1.67 1.33 2jr6A4 ARG 30 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.08 2jr6A4 ARG 30 HD3 -0.02 -0.04 0.09 -0.04 3.22 3.21 2jr6A4 GLN 31 H 0.02 0.01 -0.23 -0.55 8.47 7.73 2jr6A4 GLN 31 HA 0.01 0.18 0.45 -0.75 4.36 4.25 2jr6A4 GLN 31 HB2 0.04 -0.09 0.08 -0.04 2.15 2.13 2jr6A4 GLN 31 HB3 0.03 0.08 0.00 -0.04 2.02 2.08 2jr6A4 GLN 31 HG2 0.04 -0.05 0.06 -0.04 2.40 2.41 2jr6A4 GLN 31 HG3 0.04 -0.09 0.05 -0.04 2.39 2.36 2jr6A4 GLN 31 HE21 0.04 -0.10 0.07 -0.04 6.97 6.94 2jr6A4 GLN 31 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 2jr6A4 ALA 32 H 0.02 0.03 -0.10 -0.55 8.40 7.80 2jr6A4 ALA 32 HA 0.01 0.20 0.53 -0.75 4.34 4.32 2jr6A4 ALA 32 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 2jr6A4 LYS 33 H -0.02 0.13 -0.40 -0.55 8.42 7.57 2jr6A4 LYS 33 HA -0.08 0.05 0.29 -0.75 4.32 3.83 2jr6A4 LYS 33 HB2 -0.04 0.22 0.13 -0.04 1.87 2.14 2jr6A4 LYS 33 HB3 -0.07 -0.05 0.22 -0.04 1.79 1.86 2jr6A4 LYS 33 HG2 -0.04 0.01 -0.05 -0.04 1.46 1.34 2jr6A4 LYS 33 HG3 -0.02 0.06 -0.41 -0.04 1.46 1.05 2jr6A4 LYS 33 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 2jr6A4 LYS 33 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 2jr6A4 LYS 33 HE2 -0.05 0.01 0.04 -0.04 2.99 2.95 2jr6A4 LYS 33 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2jr6A4 LEU 34 H -0.05 0.00 -0.23 -0.55 8.37 7.55 2jr6A4 LEU 34 HA -0.12 0.17 1.01 -0.75 4.35 4.66 2jr6A4 LEU 34 HB2 0.06 -0.13 -0.11 -0.04 1.64 1.42 2jr6A4 LEU 34 HB3 0.03 0.07 0.06 -0.04 1.64 1.75 2jr6A4 LEU 34 HG -0.01 0.25 -0.37 -0.04 1.64 1.47 2jr6A4 LEU 34 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2jr6A4 LEU 34 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.77 2jr6A4 ALA 35 H -0.06 0.72 0.34 -0.55 8.40 8.85 2jr6A4 ALA 35 HA -0.17 0.35 0.83 -0.75 4.34 4.60 2jr6A4 ALA 35 HB3 -0.27 -0.03 -0.15 -0.04 1.41 0.92 2jr6A4 TYR 36 H -0.37 0.40 0.25 -0.55 8.29 8.02 2jr6A4 TYR 36 HA 0.07 0.23 0.77 -0.75 4.56 4.88 2jr6A4 TYR 36 HB2 0.09 0.25 0.01 -0.04 3.06 3.37 2jr6A4 TYR 36 HB3 0.05 0.02 0.04 -0.04 2.98 3.05 2jr6A4 TYR 36 HD2 0.06 0.04 -0.30 -0.04 7.15 6.91 2jr6A4 TYR 36 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.72 2jr6A4 PRO 37 HA 0.14 0.10 0.37 -0.51 4.44 4.54 2jr6A4 PRO 37 HB2 0.10 -0.01 -0.05 -0.04 2.28 2.28 2jr6A4 PRO 37 HB3 0.10 0.10 0.06 -0.04 2.02 2.24 2jr6A4 PRO 37 HG2 0.10 0.03 0.08 -0.04 2.03 2.19 2jr6A4 PRO 37 HG3 0.11 0.06 0.05 -0.04 2.03 2.21 2jr6A4 PRO 37 HD2 0.20 0.14 0.19 -0.04 3.68 4.18 2jr6A4 PRO 37 HD3 0.18 0.20 0.16 -0.04 3.65 4.15 2jr6A4 ILE 38 H 0.10 0.82 0.40 -0.55 8.25 9.02 2jr6A4 ILE 38 HA 0.14 0.12 0.82 -0.75 4.18 4.51 2jr6A4 ILE 38 HB 0.06 0.08 0.12 -0.04 1.89 2.12 2jr6A4 ILE 38 HG12 0.11 0.05 -0.23 -0.04 1.49 1.38 2jr6A4 ILE 38 HG13 0.07 -0.04 -0.20 -0.04 1.21 1.00 2jr6A4 ILE 38 HG23 0.05 -0.08 -0.30 -0.04 0.93 0.57 2jr6A4 ILE 38 HD13 0.17 0.04 -0.19 -0.04 0.88 0.86 2jr6A4 LYS 39 H 0.09 0.50 0.02 -0.55 8.42 8.48 2jr6A4 LYS 39 HA 0.03 0.22 1.02 -0.75 4.32 4.84 2jr6A4 LYS 39 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.84 2jr6A4 LYS 39 HB3 -0.01 0.06 0.21 -0.04 1.79 2.00 2jr6A4 LYS 39 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.28 2jr6A4 LYS 39 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2jr6A4 LYS 39 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 2jr6A4 LYS 39 HD3 -0.10 0.00 0.00 -0.04 1.68 1.54 2jr6A4 LYS 39 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2jr6A4 LYS 39 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2jr6A4 ASP 40 H 0.02 0.29 0.03 -0.55 8.40 8.20 2jr6A4 ASP 40 HA 0.01 0.04 0.27 -0.75 4.63 4.20 2jr6A4 ASP 40 HB2 0.01 0.21 -0.26 -0.04 2.71 2.63 2jr6A4 ASP 40 HB3 0.01 0.02 0.18 -0.04 2.70 2.87 2jr6A4 GLY 41 H 0.03 -0.00 -0.58 -0.55 8.43 7.34 2jr6A4 GLY 41 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 2jr6A4 GLY 41 HA3 0.04 0.21 0.76 -0.51 4.01 4.50 2jr6A4 ILE 42 H 0.07 0.13 -0.44 -0.55 8.25 7.46 2jr6A4 ILE 42 HA 0.11 0.25 0.89 -0.75 4.18 4.67 2jr6A4 ILE 42 HB 0.11 0.03 0.22 -0.04 1.89 2.21 2jr6A4 ILE 42 HG12 0.06 0.03 -0.26 -0.04 1.49 1.28 2jr6A4 ILE 42 HG13 0.07 -0.05 -0.03 -0.04 1.21 1.16 2jr6A4 ILE 42 HG23 0.28 -0.01 -0.09 -0.04 0.93 1.08 2jr6A4 ILE 42 HD13 0.06 0.04 -0.13 -0.04 0.88 0.81 2jr6A4 PRO 43 HA 0.22 0.07 0.46 -0.51 4.44 4.67 2jr6A4 PRO 43 HB2 0.15 -0.01 -0.07 -0.04 2.28 2.32 2jr6A4 PRO 43 HB3 0.19 0.02 -0.00 -0.04 2.02 2.19 2jr6A4 PRO 43 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 2jr6A4 PRO 43 HG3 0.10 0.05 0.03 -0.04 2.03 2.17 2jr6A4 PRO 43 HD2 0.09 0.16 0.25 -0.04 3.68 4.14 2jr6A4 PRO 43 HD3 0.10 0.12 -0.19 -0.04 3.65 3.65 2jr6A4 TYR 44 H 0.30 0.45 0.15 -0.55 8.29 8.64 2jr6A4 TYR 44 HA -0.01 0.16 0.91 -0.75 4.56 4.86 2jr6A4 TYR 44 HB2 0.05 0.11 0.11 -0.04 3.06 3.30 2jr6A4 TYR 44 HB3 0.03 -0.10 0.16 -0.04 2.98 3.03 2jr6A4 TYR 44 HD2 0.02 0.01 -0.21 -0.04 7.15 6.92 2jr6A4 TYR 44 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2jr6A4 MET 45 H -0.24 0.25 -0.09 -0.55 8.47 7.84 2jr6A4 MET 45 HA -0.53 0.15 0.62 -0.75 4.52 4.00 2jr6A4 MET 45 HB2 -0.67 -0.01 0.09 -0.04 2.15 1.52 2jr6A4 MET 45 HB3 -1.54 0.02 0.02 -0.04 2.03 0.48 2jr6A4 MET 45 HG2 -0.26 -0.01 0.13 -0.04 2.63 2.45 2jr6A4 MET 45 HG3 -0.28 -0.02 0.07 -0.04 2.56 2.29 2jr6A4 MET 45 HE3 -0.09 0.01 -0.07 -0.04 2.10 1.91 2jr6A4 LEU 46 H 0.02 0.51 -0.09 -0.55 8.37 8.26 2jr6A4 LEU 46 HA -0.03 0.17 0.83 -0.75 4.35 4.57 2jr6A4 LEU 46 HB2 0.09 0.03 0.12 -0.04 1.64 1.85 2jr6A4 LEU 46 HB3 0.05 -0.09 0.08 -0.04 1.64 1.64 2jr6A4 LEU 46 HG 0.26 0.01 -0.16 -0.04 1.64 1.71 2jr6A4 LEU 46 HD13 0.22 0.02 -0.00 -0.04 0.93 1.13 2jr6A4 LEU 46 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 2jr6A4 GLU 47 H -0.01 0.19 0.17 -0.55 8.60 8.40 2jr6A4 GLU 47 HA -0.00 0.12 0.31 -0.75 4.29 3.96 2jr6A4 GLU 47 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 2jr6A4 GLU 47 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 2jr6A4 GLU 47 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 2jr6A4 GLU 47 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 2jr6A4 ASN 48 H 0.02 -0.01 -0.13 -0.55 8.53 7.87 2jr6A4 ASN 48 HA 0.02 0.19 0.56 -0.75 4.76 4.77 2jr6A4 ASN 48 HB2 0.02 -0.04 0.07 -0.04 2.88 2.89 2jr6A4 ASN 48 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 2jr6A4 ASN 48 HD21 0.01 -0.03 0.02 -0.04 7.03 7.00 2jr6A4 ASN 48 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 2jr6A4 GLU 49 H 0.04 -0.11 -0.29 -0.55 8.60 7.69 2jr6A4 GLU 49 HA 0.05 0.08 0.45 -0.75 4.29 4.12 2jr6A4 GLU 49 HB2 0.09 -0.04 0.17 -0.04 2.09 2.26 2jr6A4 GLU 49 HB3 0.09 0.04 0.11 -0.04 1.99 2.19 2jr6A4 GLU 49 HG2 0.06 -0.14 0.02 -0.04 2.34 2.24 2jr6A4 GLU 49 HG3 0.09 0.01 0.05 -0.04 2.34 2.44 2jr6A4 ALA 50 H 0.06 0.31 -0.18 -0.55 8.40 8.04 2jr6A4 ALA 50 HA 0.15 0.02 0.61 -0.75 4.34 4.36 2jr6A4 ALA 50 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 2jr6A4 ARG 51 H 0.05 0.79 0.45 -0.55 8.46 9.19 2jr6A4 ARG 51 HA -0.01 0.23 0.94 -0.75 4.34 4.75 2jr6A4 ARG 51 HB2 -0.03 -0.11 0.06 -0.04 1.90 1.77 2jr6A4 ARG 51 HB3 -0.05 0.05 0.04 -0.04 1.80 1.80 2jr6A4 ARG 51 HG2 0.04 0.11 -0.14 -0.04 1.67 1.65 2jr6A4 ARG 51 HG3 0.03 -0.10 -0.03 -0.04 1.67 1.53 2jr6A4 ARG 51 HD2 0.02 -0.10 -0.00 -0.04 3.22 3.10 2jr6A4 ARG 51 HD3 -0.00 -0.02 0.08 -0.04 3.22 3.24 2jr6A4 PRO 52 HA -0.09 0.14 0.73 -0.51 4.44 4.71 2jr6A4 PRO 52 HB2 -0.07 -0.02 -0.04 -0.04 2.28 2.10 2jr6A4 PRO 52 HB3 -0.05 0.06 0.11 -0.04 2.02 2.10 2jr6A4 PRO 52 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 2jr6A4 PRO 52 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2jr6A4 PRO 52 HD2 -0.05 0.05 0.23 -0.04 3.68 3.87 2jr6A4 PRO 52 HD3 -0.02 0.25 0.24 -0.04 3.65 4.08 2jr6A4 LEU 53 H -0.17 0.60 0.31 -0.55 8.37 8.57 2jr6A4 LEU 53 HA -0.34 0.09 0.86 -0.75 4.35 4.22 2jr6A4 LEU 53 HB2 -0.28 0.15 -0.11 -0.04 1.64 1.36 2jr6A4 LEU 53 HB3 -0.40 -0.07 -0.13 -0.04 1.64 1.00 2jr6A4 LEU 53 HG -0.54 0.01 -0.44 -0.04 1.64 0.64 2jr6A4 LEU 53 HD13 -0.61 0.00 -0.30 -0.04 0.93 -0.01 2jr6A4 LEU 53 HD23 -1.46 -0.01 -0.15 -0.04 0.89 -0.76 2jr6A4 SER 54 H -0.22 0.09 0.12 -0.55 8.46 7.90 2jr6A4 SER 54 HA -0.09 0.27 0.69 -0.75 4.49 4.61 2jr6A4 SER 54 HB2 -0.06 -0.10 0.16 -0.04 3.95 3.91 2jr6A4 SER 54 HB3 -0.07 0.14 0.07 -0.04 3.93 4.03 2jr6A4 GLU 55 H -0.05 0.19 0.15 -0.55 8.60 8.34 2jr6A4 GLU 55 HA -0.05 0.15 0.26 -0.75 4.29 3.90 2jr6A4 GLU 55 HB2 -0.03 -0.07 0.17 -0.04 2.09 2.12 2jr6A4 GLU 55 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.99 2jr6A4 GLU 55 HG2 -0.04 -0.01 0.11 -0.04 2.34 2.36 2jr6A4 GLU 55 HG3 -0.03 0.04 0.05 -0.04 2.34 2.37 2jr6A4 GLU 56 H -0.03 0.09 -0.05 -0.55 8.60 8.07 2jr6A4 GLU 56 HA -0.01 0.12 0.39 -0.75 4.29 4.04 2jr6A4 GLU 56 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2jr6A4 GLU 56 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 2jr6A4 GLU 56 HG2 0.03 0.04 -0.28 -0.04 2.34 2.09 2jr6A4 GLU 56 HG3 0.01 0.04 -0.01 -0.04 2.34 2.33 2jr6A4 GLU 57 H -0.05 -0.00 -0.35 -0.55 8.60 7.64 2jr6A4 GLU 57 HA 0.12 0.09 0.33 -0.75 4.29 4.07 2jr6A4 GLU 57 HB2 -0.29 0.07 0.07 -0.04 2.09 1.90 2jr6A4 GLU 57 HB3 -0.72 0.07 -0.08 -0.04 1.99 1.21 2jr6A4 GLU 57 HG2 0.05 0.06 -0.02 -0.04 2.34 2.40 2jr6A4 GLU 57 HG3 -0.06 -0.10 0.00 -0.04 2.34 2.13 2jr6A4 LEU 58 H -0.13 0.77 -0.11 -0.55 8.37 8.35 2jr6A4 LEU 58 HA -0.09 0.01 0.34 -0.75 4.35 3.86 2jr6A4 LEU 58 HB2 -0.06 0.07 0.11 -0.04 1.64 1.71 2jr6A4 LEU 58 HB3 -0.06 -0.01 -0.04 -0.04 1.64 1.50 2jr6A4 LEU 58 HG -0.14 0.16 -0.28 -0.04 1.64 1.34 2jr6A4 LEU 58 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.70 2jr6A4 LEU 58 HD23 -0.12 0.01 -0.03 -0.04 0.89 0.71 2jr6A4 LYS 59 H -0.03 0.70 -0.22 -0.55 8.42 8.32 2jr6A4 LYS 59 HA -0.03 0.04 0.50 -0.75 4.32 4.08 2jr6A4 LYS 59 HB2 -0.02 0.17 0.13 -0.04 1.87 2.11 2jr6A4 LYS 59 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2jr6A4 LYS 59 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 2jr6A4 LYS 59 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2jr6A4 LYS 59 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 2jr6A4 LYS 59 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2jr6A4 LYS 59 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2jr6A4 LYS 59 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2jr6A4 ALA 60 H 0.03 0.31 -0.61 -0.55 8.40 7.58 2jr6A4 ALA 60 HA 0.00 0.12 0.84 -0.75 4.34 4.56 2jr6A4 ALA 60 HB3 0.10 -0.01 0.13 -0.04 1.41 1.59 2jr6A4 LEU 61 H -0.02 0.23 -0.57 -0.55 8.37 7.46 2jr6A4 LEU 61 HA -0.08 0.15 0.77 -0.75 4.35 4.43 2jr6A4 LEU 61 HB2 -0.00 0.22 0.07 -0.04 1.64 1.88 2jr6A4 LEU 61 HB3 0.01 -0.15 0.10 -0.04 1.64 1.56 2jr6A4 LEU 61 HG 0.26 0.23 -0.33 -0.04 1.64 1.76 2jr6A4 LEU 61 HD13 0.14 -0.07 -0.32 -0.04 0.93 0.64 2jr6A4 LEU 61 HD23 0.26 0.03 -0.07 -0.04 0.89 1.06 2jr6A4 GLU 62 H -0.12 0.17 -0.21 -0.55 8.60 7.90 2jr6A4 GLU 62 HA -0.28 0.14 0.91 -0.75 4.29 4.30 2jr6A4 GLU 62 HB2 -0.04 0.00 -0.03 -0.04 2.09 1.98 2jr6A4 GLU 62 HB3 -0.06 0.03 0.02 -0.04 1.99 1.93 2jr6A4 GLU 62 HG2 -0.04 0.01 0.19 -0.04 2.34 2.46 2jr6A4 GLU 62 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.30 2jr6A4 HIS 63 H -0.12 0.19 0.05 -0.55 8.41 7.99 2jr6A4 HIS 63 HA 0.11 0.12 0.52 -0.75 4.63 4.63 2jr6A4 HIS 63 HB2 0.02 0.07 0.05 -0.04 3.26 3.36 2jr6A4 HIS 63 HB3 0.06 -0.11 -0.18 -0.04 3.20 2.93 2jr6A4 HIS 63 HD2 0.04 -0.02 -0.18 -0.04 6.97 6.76 2jr6A4 HIS 63 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2jr6A4 HIS 64 H 0.35 0.23 0.12 -0.55 8.41 8.56 2jr6A4 HIS 64 HA 0.06 0.11 0.33 -0.75 4.63 4.38 2jr6A4 HIS 64 HB2 0.05 0.01 0.10 -0.04 3.26 3.38 2jr6A4 HIS 64 HB3 0.05 0.06 0.09 -0.04 3.20 3.35 2jr6A4 HIS 64 HD2 0.11 -0.00 0.04 -0.04 6.97 7.08 2jr6A4 HIS 64 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2jr6A4 HIS 65 H -0.11 -0.06 -0.52 -0.55 8.41 7.18 2jr6A4 HIS 65 HA -0.21 0.15 0.40 -0.75 4.63 4.21 2jr6A4 HIS 65 HB2 -0.45 0.08 -0.29 -0.04 3.26 2.56 2jr6A4 HIS 65 HB3 -0.36 -0.12 0.08 -0.04 3.20 2.76 2jr6A4 HIS 65 HD2 -0.10 0.09 0.11 -0.04 6.97 7.02 2jr6A4 HIS 65 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 2jr6A4 HIS 66 H -0.04 0.23 0.09 -0.55 8.41 8.14 2jr6A4 HIS 66 HA -0.04 0.12 0.52 -0.75 4.63 4.47 2jr6A4 HIS 66 HB2 0.01 -0.03 -0.10 -0.04 3.26 3.09 2jr6A4 HIS 66 HB3 -0.00 -0.01 -0.16 -0.04 3.20 2.99 2jr6A4 HIS 66 HD2 -0.11 -0.05 0.12 -0.04 6.97 6.88 2jr6A4 HIS 66 HE1 -0.13 -0.02 -0.02 -0.04 7.75 7.54 2jr6A4 HIS 67 H 0.19 0.22 0.02 -0.55 8.41 8.29 2jr6A4 HIS 67 HA 0.12 0.17 0.95 -0.75 4.63 5.12 2jr6A4 HIS 67 HB2 0.19 0.01 0.03 -0.04 3.26 3.44 2jr6A4 HIS 67 HB3 0.04 0.02 0.19 -0.04 3.20 3.40 2jr6A4 HIS 67 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.90 2jr6A4 HIS 67 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 2jr6A4 HIS 68 H 0.01 0.32 -0.11 -0.55 8.41 8.09 2jr6A4 HIS 68 HA -0.19 0.26 0.72 -0.75 4.63 4.67 2jr6A4 HIS 68 HB2 -0.12 0.00 -0.22 -0.04 3.26 2.88 2jr6A4 HIS 68 HB3 -0.06 0.03 -0.02 -0.04 3.20 3.10 2jr6A4 HIS 68 HD2 -0.11 0.03 0.03 -0.04 6.97 6.87 2jr6A4 HIS 68 HE1 -0.04 -0.00 -0.00 -0.04 7.75 7.66