============================================================================= 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 5.611 4.797 -13.478 -99.200 -91.000 TYR 20 0.840 5.676 -0.206 -5.545 -99.200 -91.000 HIS 21 0.900 9.389 -3.205 1.291 -99.200 -91.000 TRP 28 1.040 2.990 -3.889 3.060 -99.200 -91.000 TRP6 28 1.020 4.803 -4.021 4.564 -99.200 -91.000 TYR 36 0.840 -4.254 -3.684 -1.858 -99.200 -91.000 TYR 44 0.840 -5.840 -8.582 -9.191 -99.200 -91.000 HIS 63 0.900 8.970 9.178 7.903 -99.200 -91.000 HIS 64 0.900 5.575 12.083 13.862 -99.200 -91.000 HIS 65 0.900 4.051 15.614 8.006 -99.200 -91.000 HIS 66 0.900 4.474 9.267 1.984 -99.200 -91.000 HIS 67 0.900 9.616 14.448 3.946 -99.200 -91.000 HIS 68 0.900 8.500 14.673 -2.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr6A13 MET 1 HA 0.03 -0.09 0.18 -0.75 4.52 3.89 2jr6A13 MET 1 HB2 0.02 0.00 0.05 -0.04 2.15 2.19 2jr6A13 MET 1 HB3 0.03 0.02 0.13 -0.04 2.03 2.17 2jr6A13 MET 1 HG2 0.05 -0.05 -0.20 -0.04 2.63 2.39 2jr6A13 MET 1 HG3 0.04 -0.01 -0.08 -0.04 2.56 2.46 2jr6A13 MET 1 HE3 0.05 -0.01 -0.09 -0.04 2.10 2.01 2jr6A13 GLU 2 H 0.04 0.12 0.01 -0.55 8.60 8.22 2jr6A13 GLU 2 HA 0.06 0.19 0.75 -0.75 4.29 4.54 2jr6A13 GLU 2 HB2 0.02 -0.03 0.23 -0.04 2.09 2.27 2jr6A13 GLU 2 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.03 2jr6A13 GLU 2 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.28 2jr6A13 GLU 2 HG3 -0.01 0.07 -0.05 -0.04 2.34 2.30 2jr6A13 LYS 3 H 0.14 0.67 -0.04 -0.55 8.42 8.63 2jr6A13 LYS 3 HA 0.29 0.05 0.49 -0.75 4.32 4.40 2jr6A13 LYS 3 HB2 0.09 0.10 -0.34 -0.04 1.87 1.68 2jr6A13 LYS 3 HB3 0.04 0.05 -0.14 -0.04 1.79 1.70 2jr6A13 LYS 3 HG2 -0.05 -0.08 0.08 -0.04 1.46 1.37 2jr6A13 LYS 3 HG3 0.00 0.02 0.15 -0.04 1.46 1.59 2jr6A13 LYS 3 HD2 0.04 0.05 -0.01 -0.04 1.69 1.72 2jr6A13 LYS 3 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 2jr6A13 LYS 3 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.97 2jr6A13 LYS 3 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2jr6A13 LYS 4 H -0.21 0.19 0.14 -0.55 8.42 7.98 2jr6A13 LYS 4 HA -0.20 0.02 0.34 -0.75 4.32 3.72 2jr6A13 LYS 4 HB2 -0.05 -0.01 -0.07 -0.04 1.87 1.69 2jr6A13 LYS 4 HB3 -0.02 0.35 0.09 -0.04 1.79 2.17 2jr6A13 LYS 4 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 2jr6A13 LYS 4 HG3 -0.11 -0.06 0.10 -0.04 1.46 1.35 2jr6A13 LYS 4 HD2 -0.11 -0.03 0.01 -0.04 1.69 1.53 2jr6A13 LYS 4 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 2jr6A13 LYS 4 HE2 -0.13 -0.01 0.01 -0.04 2.99 2.82 2jr6A13 LYS 4 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 2jr6A13 PHE 5 H -0.20 0.04 -0.63 -0.55 8.34 7.00 2jr6A13 PHE 5 HA -0.05 0.19 0.36 -0.75 4.62 4.37 2jr6A13 PHE 5 HB2 -0.05 0.06 0.03 -0.04 3.15 3.15 2jr6A13 PHE 5 HB3 -0.04 0.08 -0.02 -0.04 3.06 3.04 2jr6A13 PHE 5 HD2 -0.05 0.02 -0.29 -0.04 7.28 6.92 2jr6A13 PHE 5 HE2 -0.04 0.09 -0.06 -0.04 7.38 7.33 2jr6A13 PHE 5 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 2jr6A13 LEU 6 H -0.70 -0.03 -0.40 -0.55 8.37 6.69 2jr6A13 LEU 6 HA -0.18 0.27 0.80 -0.75 4.35 4.49 2jr6A13 LEU 6 HB2 -0.61 0.03 0.07 -0.04 1.64 1.09 2jr6A13 LEU 6 HB3 -0.41 0.06 -0.01 -0.04 1.64 1.23 2jr6A13 LEU 6 HG -0.93 -0.17 -0.01 -0.04 1.64 0.49 2jr6A13 LEU 6 HD13 -0.49 0.03 -0.20 -0.04 0.93 0.23 2jr6A13 LEU 6 HD23 -0.50 0.02 -0.04 -0.04 0.89 0.32 2jr6A13 ASP 7 H -0.22 0.34 -0.49 -0.55 8.40 7.47 2jr6A13 ASP 7 HA -0.16 0.23 0.85 -0.75 4.63 4.80 2jr6A13 ASP 7 HB2 -0.17 -0.09 0.02 -0.04 2.71 2.43 2jr6A13 ASP 7 HB3 -0.14 0.03 0.16 -0.04 2.70 2.70 2jr6A13 ILE 8 H -0.09 0.09 -0.39 -0.55 8.25 7.31 2jr6A13 ILE 8 HA -0.06 0.20 0.83 -0.75 4.18 4.40 2jr6A13 ILE 8 HB -0.02 -0.02 0.13 -0.04 1.89 1.93 2jr6A13 ILE 8 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.37 2jr6A13 ILE 8 HG13 -0.02 -0.01 -0.25 -0.04 1.21 0.90 2jr6A13 ILE 8 HG23 -0.02 0.07 -0.04 -0.04 0.93 0.89 2jr6A13 ILE 8 HD13 0.02 -0.01 0.01 -0.04 0.88 0.87 2jr6A13 LEU 9 H -0.07 0.05 -0.34 -0.55 8.37 7.47 2jr6A13 LEU 9 HA -0.02 0.12 0.61 -0.75 4.35 4.31 2jr6A13 LEU 9 HB2 -0.04 0.02 0.03 -0.04 1.64 1.60 2jr6A13 LEU 9 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.57 2jr6A13 LEU 9 HG -0.06 -0.10 -0.11 -0.04 1.64 1.33 2jr6A13 LEU 9 HD13 -0.05 0.01 0.00 -0.04 0.93 0.85 2jr6A13 LEU 9 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2jr6A13 VAL 10 H -0.01 0.19 0.14 -0.55 8.24 8.01 2jr6A13 VAL 10 HA 0.00 0.24 0.85 -0.75 4.13 4.47 2jr6A13 VAL 10 HB 0.00 -0.07 0.00 -0.04 2.12 2.02 2jr6A13 VAL 10 HG13 -0.02 0.01 -0.32 -0.04 0.97 0.60 2jr6A13 VAL 10 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 2jr6A13 CYS 11 H 0.03 0.62 0.24 -0.55 8.50 8.84 2jr6A13 CYS 11 HA 0.07 0.13 0.42 -0.75 4.58 4.44 2jr6A13 CYS 11 HB2 0.04 -0.22 0.11 -0.04 2.97 2.85 2jr6A13 CYS 11 HB3 0.05 -0.10 0.07 -0.04 2.97 2.95 2jr6A13 PRO 12 HA -0.00 0.20 0.59 -0.51 4.44 4.72 2jr6A13 PRO 12 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.22 2jr6A13 PRO 12 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 2jr6A13 PRO 12 HG2 -0.07 0.02 0.07 -0.04 2.03 2.01 2jr6A13 PRO 12 HG3 -0.03 0.11 0.06 -0.04 2.03 2.14 2jr6A13 PRO 12 HD2 -0.03 -0.03 0.22 -0.04 3.68 3.81 2jr6A13 PRO 12 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 2jr6A13 VAL 13 H -0.00 0.03 -0.06 -0.55 8.24 7.66 2jr6A13 VAL 13 HA -0.01 0.16 0.39 -0.75 4.13 3.92 2jr6A13 VAL 13 HB 0.01 -0.18 0.12 -0.04 2.12 2.03 2jr6A13 VAL 13 HG13 0.00 0.04 -0.12 -0.04 0.97 0.85 2jr6A13 VAL 13 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 2jr6A13 THR 14 H 0.02 -0.02 -0.05 -0.55 8.28 7.69 2jr6A13 THR 14 HA 0.01 0.22 0.64 -0.75 4.39 4.51 2jr6A13 THR 14 HB 0.02 0.07 -0.07 -0.04 4.32 4.30 2jr6A13 THR 14 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 2jr6A13 LYS 15 H 0.02 -0.20 -0.48 -0.55 8.42 7.20 2jr6A13 LYS 15 HA 0.01 0.47 0.34 -0.75 4.32 4.38 2jr6A13 LYS 15 HB2 0.00 0.03 -0.22 -0.04 1.87 1.65 2jr6A13 LYS 15 HB3 0.01 0.15 0.23 -0.04 1.79 2.14 2jr6A13 LYS 15 HG2 0.00 -0.06 -0.09 -0.04 1.46 1.28 2jr6A13 LYS 15 HG3 0.00 0.04 -0.05 -0.04 1.46 1.41 2jr6A13 LYS 15 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2jr6A13 LYS 15 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2jr6A13 LYS 15 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2jr6A13 LYS 15 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2jr6A13 GLY 16 H 0.02 0.06 0.19 -0.55 8.43 8.16 2jr6A13 GLY 16 HA2 0.01 0.17 0.48 -0.51 4.01 4.15 2jr6A13 GLY 16 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 2jr6A13 ARG 17 H 0.00 0.11 0.13 -0.55 8.46 8.15 2jr6A13 ARG 17 HA -0.05 0.15 0.32 -0.75 4.34 4.00 2jr6A13 ARG 17 HB2 -0.13 0.05 0.06 -0.04 1.90 1.84 2jr6A13 ARG 17 HB3 -0.07 0.04 0.12 -0.04 1.80 1.84 2jr6A13 ARG 17 HG2 0.02 -0.04 0.08 -0.04 1.67 1.70 2jr6A13 ARG 17 HG3 0.03 -0.03 -0.16 -0.04 1.67 1.47 2jr6A13 ARG 17 HD2 0.06 0.04 -0.09 -0.04 3.22 3.19 2jr6A13 ARG 17 HD3 0.05 -0.00 -0.00 -0.04 3.22 3.23 2jr6A13 LEU 18 H -0.06 0.26 0.19 -0.55 8.37 8.21 2jr6A13 LEU 18 HA 0.05 0.15 0.75 -0.75 4.35 4.55 2jr6A13 LEU 18 HB2 0.00 0.15 0.07 -0.04 1.64 1.81 2jr6A13 LEU 18 HB3 0.03 -0.05 -0.13 -0.04 1.64 1.45 2jr6A13 LEU 18 HG 0.06 0.05 -0.39 -0.04 1.64 1.33 2jr6A13 LEU 18 HD13 0.10 0.03 -0.34 -0.04 0.93 0.68 2jr6A13 LEU 18 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.80 2jr6A13 GLU 19 H 0.09 0.52 0.23 -0.55 8.60 8.88 2jr6A13 GLU 19 HA 0.05 0.12 0.85 -0.75 4.29 4.56 2jr6A13 GLU 19 HB2 0.11 -0.03 0.22 -0.04 2.09 2.35 2jr6A13 GLU 19 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 2jr6A13 GLU 19 HG2 0.13 -0.02 0.03 -0.04 2.34 2.43 2jr6A13 GLU 19 HG3 0.15 0.07 0.02 -0.04 2.34 2.53 2jr6A13 TYR 20 H 0.07 0.22 0.18 -0.55 8.29 8.21 2jr6A13 TYR 20 HA -0.15 0.14 0.69 -0.75 4.56 4.49 2jr6A13 TYR 20 HB2 -0.10 0.10 0.03 -0.04 3.06 3.04 2jr6A13 TYR 20 HB3 -0.12 -0.02 0.18 -0.04 2.98 2.98 2jr6A13 TYR 20 HD2 -0.12 0.02 -0.08 -0.04 7.15 6.94 2jr6A13 TYR 20 HE2 -0.09 -0.02 -0.11 -0.04 6.85 6.59 2jr6A13 HIS 21 H -0.43 0.44 0.27 -0.55 8.41 8.15 2jr6A13 HIS 21 HA -0.46 0.18 0.95 -0.75 4.63 4.55 2jr6A13 HIS 21 HB2 -0.80 0.07 -0.03 -0.04 3.26 2.45 2jr6A13 HIS 21 HB3 -0.95 -0.02 0.16 -0.04 3.20 2.34 2jr6A13 HIS 21 HD2 -0.30 -0.21 -0.22 -0.04 6.97 6.19 2jr6A13 HIS 21 HE1 -0.14 0.02 -0.04 -0.04 7.75 7.55 2jr6A13 GLN 22 H -0.72 0.26 0.03 -0.55 8.47 7.49 2jr6A13 GLN 22 HA -0.51 0.03 0.54 -0.75 4.36 3.67 2jr6A13 GLN 22 HB2 -0.56 0.02 0.01 -0.04 2.15 1.58 2jr6A13 GLN 22 HB3 -0.32 0.04 0.21 -0.04 2.02 1.91 2jr6A13 GLN 22 HG2 -0.12 0.04 -0.05 -0.04 2.40 2.23 2jr6A13 GLN 22 HG3 -0.12 -0.03 -0.03 -0.04 2.39 2.17 2jr6A13 GLN 22 HE21 -0.06 0.01 0.02 -0.04 6.97 6.91 2jr6A13 GLN 22 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2jr6A13 ASP 23 H -0.16 0.18 0.22 -0.55 8.40 8.09 2jr6A13 ASP 23 HA -0.07 0.22 0.61 -0.75 4.63 4.63 2jr6A13 ASP 23 HB2 0.17 -0.04 -0.03 -0.04 2.71 2.76 2jr6A13 ASP 23 HB3 0.06 0.05 -0.00 -0.04 2.70 2.76 2jr6A13 LYS 24 H 0.04 0.16 0.15 -0.55 8.42 8.21 2jr6A13 LYS 24 HA 0.03 0.25 0.80 -0.75 4.32 4.65 2jr6A13 LYS 24 HB2 0.10 -0.01 0.00 -0.04 1.87 1.92 2jr6A13 LYS 24 HB3 0.07 0.07 0.14 -0.04 1.79 2.03 2jr6A13 LYS 24 HG2 0.06 0.07 -0.05 -0.04 1.46 1.49 2jr6A13 LYS 24 HG3 0.08 -0.10 -0.04 -0.04 1.46 1.37 2jr6A13 LYS 24 HD2 0.13 -0.01 -0.02 -0.04 1.69 1.75 2jr6A13 LYS 24 HD3 0.07 0.04 -0.01 -0.04 1.68 1.75 2jr6A13 LYS 24 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 2jr6A13 LYS 24 HE3 0.10 -0.03 -0.03 -0.04 2.99 2.99 2jr6A13 GLN 25 H -0.04 -0.06 -0.34 -0.55 8.47 7.49 2jr6A13 GLN 25 HA -0.03 0.01 0.34 -0.75 4.36 3.92 2jr6A13 GLN 25 HB2 0.06 0.24 0.27 -0.04 2.15 2.68 2jr6A13 GLN 25 HB3 0.09 -0.08 0.19 -0.04 2.02 2.18 2jr6A13 GLN 25 HG2 0.02 0.03 -0.21 -0.04 2.40 2.20 2jr6A13 GLN 25 HG3 0.06 0.00 -0.01 -0.04 2.39 2.40 2jr6A13 GLN 25 HE21 0.17 -0.02 -0.03 -0.04 6.97 7.04 2jr6A13 GLN 25 HE22 0.30 0.02 -0.07 -0.04 7.69 7.90 2jr6A13 GLU 26 H -0.08 0.23 0.13 -0.55 8.60 8.34 2jr6A13 GLU 26 HA 0.05 0.28 0.96 -0.75 4.29 4.84 2jr6A13 GLU 26 HB2 0.18 -0.06 -0.01 -0.04 2.09 2.16 2jr6A13 GLU 26 HB3 0.34 0.05 -0.14 -0.04 1.99 2.21 2jr6A13 GLU 26 HG2 0.14 0.12 -0.27 -0.04 2.34 2.29 2jr6A13 GLU 26 HG3 0.12 -0.19 -0.53 -0.04 2.34 1.70 2jr6A13 LEU 27 H -0.18 0.52 0.19 -0.55 8.37 8.36 2jr6A13 LEU 27 HA -0.04 0.23 0.99 -0.75 4.35 4.78 2jr6A13 LEU 27 HB2 -0.62 0.00 0.09 -0.04 1.64 1.06 2jr6A13 LEU 27 HB3 -0.12 0.01 -0.11 -0.04 1.64 1.39 2jr6A13 LEU 27 HG 0.03 -0.06 -0.25 -0.04 1.64 1.31 2jr6A13 LEU 27 HD13 0.07 0.01 -0.13 -0.04 0.93 0.83 2jr6A13 LEU 27 HD23 0.12 0.03 -0.15 -0.04 0.89 0.85 2jr6A13 TRP 28 H 0.11 0.52 0.22 -0.55 7.97 8.27 2jr6A13 TRP 28 HA -0.08 0.18 0.85 -0.75 4.62 4.81 2jr6A13 TRP 28 HB2 -0.02 0.04 0.16 -0.04 3.23 3.37 2jr6A13 TRP 28 HB3 -0.02 0.00 -0.05 -0.04 3.23 3.11 2jr6A13 TRP 28 HD1 -0.10 -0.06 -0.69 -0.04 7.22 6.33 2jr6A13 TRP 28 HE1 -0.06 -0.02 -0.14 -0.04 10.20 9.93 2jr6A13 TRP 28 HE3 -0.05 0.08 -0.11 -0.04 7.59 7.47 2jr6A13 TRP 28 HZ2 -0.15 -0.02 -0.06 -0.04 7.44 7.18 2jr6A13 TRP 28 HZ3 -0.11 0.06 -0.04 -0.04 7.13 6.99 2jr6A13 TRP 28 HH2 -0.21 -0.02 -0.04 -0.04 7.19 6.88 2jr6A13 SER 29 H 0.11 0.63 0.23 -0.55 8.46 8.89 2jr6A13 SER 29 HA 0.12 0.16 0.94 -0.75 4.49 4.95 2jr6A13 SER 29 HB2 0.15 0.08 -0.16 -0.04 3.95 3.98 2jr6A13 SER 29 HB3 0.15 -0.01 0.14 -0.04 3.93 4.17 2jr6A13 ARG 30 H 0.09 0.31 0.10 -0.55 8.46 8.40 2jr6A13 ARG 30 HA 0.01 0.08 0.48 -0.75 4.34 4.16 2jr6A13 ARG 30 HB2 0.05 0.08 0.10 -0.04 1.90 2.08 2jr6A13 ARG 30 HB3 0.05 0.05 0.04 -0.04 1.80 1.90 2jr6A13 ARG 30 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 2jr6A13 ARG 30 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 2jr6A13 ARG 30 HD2 0.00 -0.06 -0.10 -0.04 3.22 3.02 2jr6A13 ARG 30 HD3 0.02 0.41 0.02 -0.04 3.22 3.63 2jr6A13 GLN 31 H 0.06 0.07 -0.27 -0.55 8.47 7.79 2jr6A13 GLN 31 HA 0.03 0.16 0.42 -0.75 4.36 4.22 2jr6A13 GLN 31 HB2 0.03 0.08 0.04 -0.04 2.15 2.26 2jr6A13 GLN 31 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 2jr6A13 GLN 31 HG2 0.06 -0.13 -0.08 -0.04 2.40 2.21 2jr6A13 GLN 31 HG3 0.04 0.01 -0.29 -0.04 2.39 2.12 2jr6A13 GLN 31 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.93 2jr6A13 GLN 31 HE22 0.04 -0.12 -0.17 -0.04 7.69 7.40 2jr6A13 ALA 32 H 0.05 0.14 -0.42 -0.55 8.40 7.62 2jr6A13 ALA 32 HA 0.03 0.24 0.81 -0.75 4.34 4.66 2jr6A13 ALA 32 HB3 0.06 -0.00 0.01 -0.04 1.41 1.43 2jr6A13 LYS 33 H 0.02 -0.08 -0.27 -0.55 8.42 7.54 2jr6A13 LYS 33 HA -0.02 -0.04 0.35 -0.75 4.32 3.86 2jr6A13 LYS 33 HB2 -0.01 0.25 0.06 -0.04 1.87 2.13 2jr6A13 LYS 33 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.86 2jr6A13 LYS 33 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.43 2jr6A13 LYS 33 HG3 0.00 0.03 -0.36 -0.04 1.46 1.09 2jr6A13 LYS 33 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2jr6A13 LYS 33 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.58 2jr6A13 LYS 33 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 2jr6A13 LYS 33 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 2jr6A13 LEU 34 H 0.03 0.24 -0.13 -0.55 8.37 7.95 2jr6A13 LEU 34 HA -0.04 0.23 0.88 -0.75 4.35 4.66 2jr6A13 LEU 34 HB2 0.10 -0.11 -0.21 -0.04 1.64 1.38 2jr6A13 LEU 34 HB3 0.06 0.02 -0.20 -0.04 1.64 1.49 2jr6A13 LEU 34 HG 0.02 0.26 -0.47 -0.04 1.64 1.40 2jr6A13 LEU 34 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2jr6A13 LEU 34 HD23 -0.00 0.04 -0.30 -0.04 0.89 0.59 2jr6A13 ALA 35 H 0.01 0.71 0.23 -0.55 8.40 8.80 2jr6A13 ALA 35 HA 0.02 0.17 0.76 -0.75 4.34 4.53 2jr6A13 ALA 35 HB3 -0.20 -0.01 -0.08 -0.04 1.41 1.08 2jr6A13 TYR 36 H -0.29 0.37 0.24 -0.55 8.29 8.06 2jr6A13 TYR 36 HA 0.08 0.29 1.01 -0.75 4.56 5.18 2jr6A13 TYR 36 HB2 0.11 0.18 0.07 -0.04 3.06 3.38 2jr6A13 TYR 36 HB3 0.07 -0.02 -0.07 -0.04 2.98 2.92 2jr6A13 TYR 36 HD2 0.08 0.02 -0.21 -0.04 7.15 6.99 2jr6A13 TYR 36 HE2 0.05 -0.03 -0.12 -0.04 6.85 6.71 2jr6A13 PRO 37 HA 0.12 0.16 0.61 -0.51 4.44 4.82 2jr6A13 PRO 37 HB2 0.14 0.05 0.00 -0.04 2.28 2.43 2jr6A13 PRO 37 HB3 0.11 0.03 0.14 -0.04 2.02 2.26 2jr6A13 PRO 37 HG2 0.18 -0.02 0.12 -0.04 2.03 2.27 2jr6A13 PRO 37 HG3 0.10 0.06 0.12 -0.04 2.03 2.27 2jr6A13 PRO 37 HD2 0.23 0.09 0.24 -0.04 3.68 4.20 2jr6A13 PRO 37 HD3 0.14 0.21 0.23 -0.04 3.65 4.19 2jr6A13 ILE 38 H 0.12 0.84 0.45 -0.55 8.25 9.10 2jr6A13 ILE 38 HA 0.17 0.16 0.83 -0.75 4.18 4.58 2jr6A13 ILE 38 HB 0.11 -0.01 -0.03 -0.04 1.89 1.93 2jr6A13 ILE 38 HG12 0.06 0.04 -0.24 -0.04 1.49 1.31 2jr6A13 ILE 38 HG13 0.10 -0.02 -0.27 -0.04 1.21 0.97 2jr6A13 ILE 38 HG23 0.07 -0.07 -0.38 -0.04 0.93 0.50 2jr6A13 ILE 38 HD13 0.15 0.05 -0.25 -0.04 0.88 0.79 2jr6A13 LYS 39 H 0.10 0.65 0.01 -0.55 8.42 8.62 2jr6A13 LYS 39 HA 0.13 0.19 0.92 -0.75 4.32 4.80 2jr6A13 LYS 39 HB2 0.35 0.03 0.03 -0.04 1.87 2.24 2jr6A13 LYS 39 HB3 0.24 0.12 0.24 -0.04 1.79 2.35 2jr6A13 LYS 39 HG2 0.20 0.01 0.01 -0.04 1.46 1.64 2jr6A13 LYS 39 HG3 0.11 -0.01 -0.07 -0.04 1.46 1.45 2jr6A13 LYS 39 HD2 0.09 -0.01 0.00 -0.04 1.69 1.74 2jr6A13 LYS 39 HD3 0.11 0.01 0.00 -0.04 1.68 1.76 2jr6A13 LYS 39 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 2jr6A13 LYS 39 HE3 0.07 -0.00 -0.08 -0.04 2.99 2.93 2jr6A13 ASP 40 H 0.08 0.33 -0.06 -0.55 8.40 8.21 2jr6A13 ASP 40 HA 0.06 0.03 0.26 -0.75 4.63 4.22 2jr6A13 ASP 40 HB2 0.05 -0.01 -0.05 -0.04 2.71 2.67 2jr6A13 ASP 40 HB3 0.05 0.14 -0.12 -0.04 2.70 2.73 2jr6A13 GLY 41 H 0.05 0.00 -0.46 -0.55 8.43 7.48 2jr6A13 GLY 41 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 2jr6A13 GLY 41 HA3 0.01 0.21 0.71 -0.51 4.01 4.44 2jr6A13 ILE 42 H 0.00 0.09 -0.55 -0.55 8.25 7.24 2jr6A13 ILE 42 HA -0.11 0.25 0.93 -0.75 4.18 4.49 2jr6A13 ILE 42 HB -0.07 -0.01 0.23 -0.04 1.89 2.00 2jr6A13 ILE 42 HG12 -0.01 0.10 -0.26 -0.04 1.49 1.27 2jr6A13 ILE 42 HG13 -0.00 -0.06 -0.03 -0.04 1.21 1.08 2jr6A13 ILE 42 HG23 -0.35 -0.00 -0.04 -0.04 0.93 0.50 2jr6A13 ILE 42 HD13 -0.04 0.04 -0.11 -0.04 0.88 0.74 2jr6A13 PRO 43 HA 0.10 0.08 0.47 -0.51 4.44 4.58 2jr6A13 PRO 43 HB2 0.12 -0.02 -0.13 -0.04 2.28 2.22 2jr6A13 PRO 43 HB3 0.24 0.01 -0.03 -0.04 2.02 2.20 2jr6A13 PRO 43 HG2 -0.05 0.02 0.03 -0.04 2.03 1.98 2jr6A13 PRO 43 HG3 0.03 0.06 -0.03 -0.04 2.03 2.05 2jr6A13 PRO 43 HD2 -0.09 0.16 0.22 -0.04 3.68 3.93 2jr6A13 PRO 43 HD3 -0.02 0.15 -0.24 -0.04 3.65 3.50 2jr6A13 TYR 44 H 0.26 0.29 0.05 -0.55 8.29 8.33 2jr6A13 TYR 44 HA -0.02 0.18 0.85 -0.75 4.56 4.81 2jr6A13 TYR 44 HB2 0.07 0.09 0.20 -0.04 3.06 3.37 2jr6A13 TYR 44 HB3 0.01 -0.07 0.07 -0.04 2.98 2.95 2jr6A13 TYR 44 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 2jr6A13 TYR 44 HE2 0.03 -0.05 -0.01 -0.04 6.85 6.78 2jr6A13 MET 45 H -0.13 0.24 -0.11 -0.55 8.47 7.92 2jr6A13 MET 45 HA -0.51 0.13 0.53 -0.75 4.52 3.92 2jr6A13 MET 45 HB2 -0.15 0.03 0.16 -0.04 2.15 2.15 2jr6A13 MET 45 HB3 -0.21 -0.00 0.10 -0.04 2.03 1.87 2jr6A13 MET 45 HG2 -0.22 -0.04 0.03 -0.04 2.63 2.36 2jr6A13 MET 45 HG3 -0.91 0.02 -0.07 -0.04 2.56 1.56 2jr6A13 MET 45 HE3 0.05 0.02 -0.08 -0.04 2.10 2.04 2jr6A13 LEU 46 H -0.03 0.62 -0.06 -0.55 8.37 8.36 2jr6A13 LEU 46 HA -0.01 0.19 0.94 -0.75 4.35 4.71 2jr6A13 LEU 46 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 2jr6A13 LEU 46 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 2jr6A13 LEU 46 HG 0.07 -0.04 -0.28 -0.04 1.64 1.35 2jr6A13 LEU 46 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.88 2jr6A13 LEU 46 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 2jr6A13 GLU 47 H -0.01 0.22 0.14 -0.55 8.60 8.40 2jr6A13 GLU 47 HA 0.00 0.13 0.31 -0.75 4.29 3.97 2jr6A13 GLU 47 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 2jr6A13 GLU 47 HB3 -0.00 0.08 0.03 -0.04 1.99 2.06 2jr6A13 GLU 47 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 2jr6A13 GLU 47 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 2jr6A13 ASN 48 H 0.00 -0.03 -0.22 -0.55 8.53 7.74 2jr6A13 ASN 48 HA 0.00 0.17 0.56 -0.75 4.76 4.74 2jr6A13 ASN 48 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 2jr6A13 ASN 48 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 2jr6A13 ASN 48 HD21 -0.00 -0.02 -0.25 -0.04 7.03 6.72 2jr6A13 ASN 48 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.61 2jr6A13 GLU 49 H 0.02 -0.02 -0.30 -0.55 8.60 7.74 2jr6A13 GLU 49 HA 0.02 0.12 0.51 -0.75 4.29 4.18 2jr6A13 GLU 49 HB2 0.05 0.00 0.15 -0.04 2.09 2.25 2jr6A13 GLU 49 HB3 0.05 0.02 0.11 -0.04 1.99 2.13 2jr6A13 GLU 49 HG2 -0.00 -0.13 -0.04 -0.04 2.34 2.13 2jr6A13 GLU 49 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 2jr6A13 ALA 50 H 0.04 0.44 -0.01 -0.55 8.40 8.32 2jr6A13 ALA 50 HA 0.14 0.15 0.74 -0.75 4.34 4.62 2jr6A13 ALA 50 HB3 0.09 -0.06 -0.04 -0.04 1.41 1.37 2jr6A13 ARG 51 H 0.05 0.51 0.41 -0.55 8.46 8.87 2jr6A13 ARG 51 HA 0.00 0.22 0.89 -0.75 4.34 4.70 2jr6A13 ARG 51 HB2 -0.02 -0.07 0.12 -0.04 1.90 1.90 2jr6A13 ARG 51 HB3 -0.02 0.01 0.11 -0.04 1.80 1.86 2jr6A13 ARG 51 HG2 0.03 0.17 -0.00 -0.04 1.67 1.82 2jr6A13 ARG 51 HG3 0.00 -0.09 0.03 -0.04 1.67 1.57 2jr6A13 ARG 51 HD2 -0.00 -0.08 0.00 -0.04 3.22 3.10 2jr6A13 ARG 51 HD3 0.01 0.17 -0.37 -0.04 3.22 2.99 2jr6A13 PRO 52 HA -0.06 0.27 0.68 -0.51 4.44 4.82 2jr6A13 PRO 52 HB2 -0.05 -0.02 0.00 -0.04 2.28 2.17 2jr6A13 PRO 52 HB3 -0.04 0.08 0.17 -0.04 2.02 2.19 2jr6A13 PRO 52 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 2jr6A13 PRO 52 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 2jr6A13 PRO 52 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 2jr6A13 PRO 52 HD3 -0.01 0.24 0.28 -0.04 3.65 4.11 2jr6A13 LEU 53 H -0.12 0.34 0.18 -0.55 8.37 8.23 2jr6A13 LEU 53 HA -0.26 0.15 0.68 -0.75 4.35 4.16 2jr6A13 LEU 53 HB2 -0.21 0.03 -0.09 -0.04 1.64 1.33 2jr6A13 LEU 53 HB3 -0.39 -0.10 -0.02 -0.04 1.64 1.09 2jr6A13 LEU 53 HG -0.32 0.05 -0.39 -0.04 1.64 0.94 2jr6A13 LEU 53 HD13 -0.43 -0.02 -0.27 -0.04 0.93 0.18 2jr6A13 LEU 53 HD23 -0.96 0.01 -0.14 -0.04 0.89 -0.24 2jr6A13 SER 54 H -0.24 0.09 0.12 -0.55 8.46 7.88 2jr6A13 SER 54 HA -0.09 0.26 0.71 -0.75 4.49 4.62 2jr6A13 SER 54 HB2 -0.11 -0.16 0.05 -0.04 3.95 3.70 2jr6A13 SER 54 HB3 -0.07 0.00 0.14 -0.04 3.93 3.96 2jr6A13 GLU 55 H -0.05 0.21 0.15 -0.55 8.60 8.36 2jr6A13 GLU 55 HA -0.04 0.14 0.31 -0.75 4.29 3.94 2jr6A13 GLU 55 HB2 -0.03 -0.09 0.16 -0.04 2.09 2.09 2jr6A13 GLU 55 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 2jr6A13 GLU 55 HG2 -0.03 -0.02 0.14 -0.04 2.34 2.38 2jr6A13 GLU 55 HG3 -0.02 0.05 0.06 -0.04 2.34 2.38 2jr6A13 GLU 56 H -0.04 0.10 -0.07 -0.55 8.60 8.05 2jr6A13 GLU 56 HA -0.01 0.11 0.38 -0.75 4.29 4.02 2jr6A13 GLU 56 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 2jr6A13 GLU 56 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.92 2jr6A13 GLU 56 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 2jr6A13 GLU 56 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2jr6A13 GLU 57 H -0.08 -0.00 -0.35 -0.55 8.60 7.62 2jr6A13 GLU 57 HA 0.04 0.09 0.33 -0.75 4.29 3.99 2jr6A13 GLU 57 HB2 -0.30 0.07 0.11 -0.04 2.09 1.94 2jr6A13 GLU 57 HB3 -0.76 0.05 -0.05 -0.04 1.99 1.19 2jr6A13 GLU 57 HG2 -0.17 0.07 -0.01 -0.04 2.34 2.19 2jr6A13 GLU 57 HG3 -0.12 -0.10 0.01 -0.04 2.34 2.09 2jr6A13 LEU 58 H -0.12 0.78 -0.10 -0.55 8.37 8.39 2jr6A13 LEU 58 HA -0.04 -0.03 0.33 -0.75 4.35 3.85 2jr6A13 LEU 58 HB2 -0.05 0.09 0.12 -0.04 1.64 1.76 2jr6A13 LEU 58 HB3 -0.03 -0.02 -0.05 -0.04 1.64 1.49 2jr6A13 LEU 58 HG -0.12 0.12 -0.29 -0.04 1.64 1.30 2jr6A13 LEU 58 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.66 2jr6A13 LEU 58 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.70 2jr6A13 LYS 59 H -0.01 0.75 -0.15 -0.55 8.42 8.45 2jr6A13 LYS 59 HA 0.00 0.02 0.35 -0.75 4.32 3.94 2jr6A13 LYS 59 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 2jr6A13 LYS 59 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 2jr6A13 LYS 59 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 2jr6A13 LYS 59 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2jr6A13 LYS 59 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2jr6A13 LYS 59 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.60 2jr6A13 LYS 59 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2jr6A13 LYS 59 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2jr6A13 ALA 60 H 0.05 0.38 -0.44 -0.55 8.40 7.85 2jr6A13 ALA 60 HA 0.07 0.10 0.64 -0.75 4.34 4.39 2jr6A13 ALA 60 HB3 0.12 -0.01 0.14 -0.04 1.41 1.61 2jr6A13 LEU 61 H 0.08 0.28 -0.85 -0.55 8.37 7.33 2jr6A13 LEU 61 HA 0.15 0.16 0.83 -0.75 4.35 4.74 2jr6A13 LEU 61 HB2 0.09 0.27 0.12 -0.04 1.64 2.08 2jr6A13 LEU 61 HB3 0.14 -0.18 0.16 -0.04 1.64 1.72 2jr6A13 LEU 61 HG 0.24 0.39 -0.17 -0.04 1.64 2.05 2jr6A13 LEU 61 HD13 0.13 -0.08 -0.17 -0.04 0.93 0.77 2jr6A13 LEU 61 HD23 0.48 0.02 -0.06 -0.04 0.89 1.29 2jr6A13 GLU 62 H 0.07 0.30 -0.19 -0.55 8.60 8.23 2jr6A13 GLU 62 HA 0.08 0.16 0.88 -0.75 4.29 4.66 2jr6A13 GLU 62 HB2 -0.04 -0.17 0.10 -0.04 2.09 1.94 2jr6A13 GLU 62 HB3 0.01 0.05 -0.06 -0.04 1.99 1.95 2jr6A13 GLU 62 HG2 -0.00 0.27 0.14 -0.04 2.34 2.71 2jr6A13 GLU 62 HG3 -0.05 -0.02 -0.08 -0.04 2.34 2.14 2jr6A13 HIS 63 H 0.07 0.09 0.05 -0.55 8.41 8.08 2jr6A13 HIS 63 HA 0.01 0.15 0.48 -0.75 4.63 4.52 2jr6A13 HIS 63 HB2 -0.03 0.09 -0.41 -0.04 3.26 2.87 2jr6A13 HIS 63 HB3 -0.05 0.03 -0.04 -0.04 3.20 3.09 2jr6A13 HIS 63 HD2 -0.04 -0.00 0.21 -0.04 6.97 7.09 2jr6A13 HIS 63 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 2jr6A13 HIS 64 H -0.13 0.10 0.07 -0.55 8.41 7.91 2jr6A13 HIS 64 HA 0.06 0.03 0.41 -0.75 4.63 4.38 2jr6A13 HIS 64 HB2 -0.11 0.27 0.42 -0.04 3.26 3.80 2jr6A13 HIS 64 HB3 0.09 -0.00 0.08 -0.04 3.20 3.33 2jr6A13 HIS 64 HD2 -0.15 0.03 -0.27 -0.04 6.97 6.53 2jr6A13 HIS 64 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2jr6A13 HIS 65 H 0.02 0.83 -0.32 -0.55 8.41 8.40 2jr6A13 HIS 65 HA 0.14 0.04 0.24 -0.75 4.63 4.30 2jr6A13 HIS 65 HB2 0.11 -0.00 0.02 -0.04 3.26 3.35 2jr6A13 HIS 65 HB3 0.12 0.18 -0.01 -0.04 3.20 3.45 2jr6A13 HIS 65 HD2 0.15 0.03 -0.63 -0.04 6.97 6.49 2jr6A13 HIS 65 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.71 2jr6A13 HIS 66 H 0.31 0.17 0.03 -0.55 8.41 8.37 2jr6A13 HIS 66 HA 0.01 0.11 0.74 -0.75 4.63 4.72 2jr6A13 HIS 66 HB2 0.03 -0.05 0.15 -0.04 3.26 3.36 2jr6A13 HIS 66 HB3 -0.03 0.07 0.11 -0.04 3.20 3.32 2jr6A13 HIS 66 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.80 2jr6A13 HIS 66 HE1 -0.08 -0.02 0.02 -0.04 7.75 7.62 2jr6A13 HIS 67 H 0.15 0.36 0.11 -0.55 8.41 8.48 2jr6A13 HIS 67 HA 0.29 0.08 0.41 -0.75 4.63 4.65 2jr6A13 HIS 67 HB2 0.15 0.01 0.06 -0.04 3.26 3.44 2jr6A13 HIS 67 HB3 0.07 0.05 0.10 -0.04 3.20 3.37 2jr6A13 HIS 67 HD2 -0.14 0.12 0.14 -0.04 6.97 7.05 2jr6A13 HIS 67 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2jr6A13 HIS 68 H -0.59 0.05 -0.24 -0.55 8.41 7.08 2jr6A13 HIS 68 HA -0.06 0.15 0.01 -0.75 4.63 3.98 2jr6A13 HIS 68 HB2 -0.06 0.29 0.08 -0.04 3.26 3.52 2jr6A13 HIS 68 HB3 -0.26 -0.05 -0.07 -0.04 3.20 2.78 2jr6A13 HIS 68 HD2 -0.00 0.04 0.05 -0.04 6.97 7.01 2jr6A13 HIS 68 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66