============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 8 1.000 1.246 2.923 -2.594 -99.200 -91.000 PHE 9 1.000 -4.950 -2.422 -4.531 -99.200 -91.000 PHE 12 1.000 -0.254 -1.469 0.005 -99.200 -91.000 TYR 15 0.840 8.297 -3.638 -0.509 -99.200 -91.000 PHE 20 1.000 -4.890 -11.085 7.439 -99.200 -91.000 TRP 23 1.040 -2.291 2.908 7.110 -99.200 -91.000 TRP6 23 1.020 -1.798 2.332 4.953 -99.200 -91.000 PHE 36 1.000 3.619 4.670 3.026 -99.200 -91.000 TYR 37 0.840 8.473 7.898 0.591 -99.200 -91.000 PHE 49 1.000 -5.190 -1.205 4.844 -99.200 -91.000 TRP 52 1.040 -3.177 -6.580 -2.456 -99.200 -91.000 TRP6 52 1.020 -1.990 -6.236 -0.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jucA13 ASP 5 H -0.05 0.05 -0.15 -0.55 8.40 7.70 2jucA13 ASP 5 HA -0.03 -0.10 0.21 -0.75 4.63 3.95 2jucA13 ASP 5 HB2 -0.03 -0.00 0.06 -0.04 2.71 2.70 2jucA13 ASP 5 HB3 -0.02 0.04 0.14 -0.04 2.70 2.81 2jucA13 ILE 6 H -0.04 0.11 0.07 -0.55 8.25 7.84 2jucA13 ILE 6 HA -0.03 -0.15 0.40 -0.75 4.18 3.65 2jucA13 ILE 6 HB 0.01 0.04 0.04 -0.04 1.89 1.94 2jucA13 ILE 6 HG12 -0.01 -0.09 -0.47 -0.04 1.49 0.88 2jucA13 ILE 6 HG13 -0.01 0.14 0.16 -0.04 1.21 1.47 2jucA13 ILE 6 HG23 0.01 0.01 0.03 -0.04 0.93 0.93 2jucA13 ILE 6 HD13 0.01 0.01 -0.01 -0.04 0.88 0.84 2jucA13 ASP 7 H -0.08 -0.20 0.07 -0.55 8.40 7.64 2jucA13 ASP 7 HA -0.06 0.15 0.45 -0.75 4.63 4.43 2jucA13 ASP 7 HB2 -0.04 0.39 0.15 -0.04 2.71 3.17 2jucA13 ASP 7 HB3 -0.05 -0.11 -0.17 -0.04 2.70 2.33 2jucA13 GLU 8 H -0.10 0.16 0.12 -0.55 8.60 8.23 2jucA13 GLU 8 HA -0.12 0.23 0.42 -0.75 4.29 4.07 2jucA13 GLU 8 HB2 -0.12 0.13 0.05 -0.04 2.09 2.11 2jucA13 GLU 8 HB3 -0.09 0.10 0.05 -0.04 1.99 2.00 2jucA13 GLU 8 HG2 -0.20 0.04 -0.23 -0.04 2.34 1.90 2jucA13 GLU 8 HG3 -0.13 0.11 -0.03 -0.04 2.34 2.25 2jucA13 ARG 9 H -0.18 -0.23 -0.12 -0.55 8.46 7.38 2jucA13 ARG 9 HA -0.30 0.14 0.44 -0.75 4.34 3.87 2jucA13 ARG 9 HB2 0.10 0.13 0.07 -0.04 1.90 2.15 2jucA13 ARG 9 HB3 -0.06 -0.04 0.12 -0.04 1.80 1.78 2jucA13 ARG 9 HG2 -0.13 -0.17 -0.03 -0.04 1.67 1.30 2jucA13 ARG 9 HG3 -0.16 0.14 -0.08 -0.04 1.67 1.53 2jucA13 ARG 9 HD2 0.24 0.10 -0.01 -0.04 3.22 3.51 2jucA13 ARG 9 HD3 0.05 -0.08 0.02 -0.04 3.22 3.18 2jucA13 ASN 10 H -0.47 0.16 -0.25 -0.55 8.53 7.42 2jucA13 ASN 10 HA -1.98 0.05 0.20 -0.75 4.76 2.27 2jucA13 ASN 10 HB2 -0.20 0.14 0.03 -0.04 2.88 2.81 2jucA13 ASN 10 HB3 -0.09 0.06 0.01 -0.04 2.79 2.73 2jucA13 ASN 10 HD21 -0.10 -0.04 -0.03 -0.04 7.03 6.82 2jucA13 ASN 10 HD22 0.08 0.06 -0.04 -0.04 7.74 7.79 2jucA13 ILE 11 H -0.36 0.06 -0.74 -0.55 8.25 6.66 2jucA13 ILE 11 HA -0.18 0.08 0.46 -0.75 4.18 3.79 2jucA13 ILE 11 HB -0.06 0.30 0.16 -0.04 1.89 2.25 2jucA13 ILE 11 HG12 -0.09 0.02 0.02 -0.04 1.49 1.39 2jucA13 ILE 11 HG13 -0.14 -0.02 0.10 -0.04 1.21 1.11 2jucA13 ILE 11 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.78 2jucA13 ILE 11 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 2jucA13 PHE 12 H -0.28 0.44 -0.11 -0.55 8.34 7.84 2jucA13 PHE 12 HA -0.67 0.09 0.26 -0.75 4.62 3.55 2jucA13 PHE 12 HB2 -0.47 0.09 0.23 -0.04 3.15 2.96 2jucA13 PHE 12 HB3 -1.94 -0.02 0.00 -0.04 3.06 1.07 2jucA13 PHE 12 HD2 0.03 -0.04 -0.03 -0.04 7.28 7.20 2jucA13 PHE 12 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 2jucA13 PHE 12 HZ -0.09 0.01 -0.11 -0.04 7.32 7.09 2jucA13 PHE 13 H -0.02 0.32 -0.02 -0.55 8.34 8.06 2jucA13 PHE 13 HA -2.42 0.04 0.33 -0.75 4.62 1.82 2jucA13 PHE 13 HB2 -0.46 0.17 -0.02 -0.04 3.15 2.80 2jucA13 PHE 13 HB3 -0.95 0.07 -0.02 -0.04 3.06 2.11 2jucA13 PHE 13 HD2 0.17 -0.03 -0.04 -0.04 7.28 7.34 2jucA13 PHE 13 HE2 0.17 -0.03 -0.04 -0.04 7.38 7.44 2jucA13 PHE 13 HZ 0.12 -0.02 -0.10 -0.04 7.32 7.28 2jucA13 GLU 14 H -0.31 0.45 -0.51 -0.55 8.60 7.68 2jucA13 GLU 14 HA -0.13 0.04 0.53 -0.75 4.29 3.97 2jucA13 GLU 14 HB2 -0.18 0.18 0.25 -0.04 2.09 2.31 2jucA13 GLU 14 HB3 -0.09 -0.05 0.04 -0.04 1.99 1.85 2jucA13 GLU 14 HG2 -0.02 0.05 0.06 -0.04 2.34 2.39 2jucA13 GLU 14 HG3 -0.05 -0.05 -0.00 -0.04 2.34 2.19 2jucA13 LEU 15 H -0.38 0.67 0.07 -0.55 8.37 8.18 2jucA13 LEU 15 HA -0.23 0.05 0.65 -0.75 4.35 4.06 2jucA13 LEU 15 HB2 -0.62 0.07 0.05 -0.04 1.64 1.10 2jucA13 LEU 15 HB3 -0.58 -0.10 0.07 -0.04 1.64 0.99 2jucA13 LEU 15 HG -0.41 0.51 0.04 -0.04 1.64 1.74 2jucA13 LEU 15 HD13 -0.71 -0.08 -0.03 -0.04 0.93 0.06 2jucA13 LEU 15 HD23 -0.21 -0.04 -0.02 -0.04 0.89 0.57 2jucA13 PHE 16 H -0.46 0.32 -0.37 -0.55 8.34 7.28 2jucA13 PHE 16 HA -0.12 0.03 0.24 -0.75 4.62 4.02 2jucA13 PHE 16 HB2 -1.49 -0.07 0.34 -0.04 3.15 1.89 2jucA13 PHE 16 HB3 -0.71 -0.05 -0.02 -0.04 3.06 2.24 2jucA13 PHE 16 HD2 0.21 -0.00 -0.20 -0.04 7.28 7.24 2jucA13 PHE 16 HE2 0.50 -0.07 -0.10 -0.04 7.38 7.67 2jucA13 PHE 16 HZ 0.91 0.08 0.00 -0.04 7.32 8.27 2jucA13 ASP 17 H -0.34 0.46 -0.21 -0.55 8.40 7.76 2jucA13 ASP 17 HA 0.44 0.06 0.81 -0.75 4.63 5.19 2jucA13 ASP 17 HB2 0.33 0.05 0.15 -0.04 2.71 3.20 2jucA13 ASP 17 HB3 0.07 0.09 0.21 -0.04 2.70 3.03 2jucA13 ARG 18 H 0.01 0.56 -0.09 -0.55 8.46 8.40 2jucA13 ARG 18 HA 0.11 0.03 0.42 -0.75 4.34 4.15 2jucA13 ARG 18 HB2 0.03 0.10 0.22 -0.04 1.90 2.21 2jucA13 ARG 18 HB3 0.08 0.01 0.17 -0.04 1.80 2.02 2jucA13 ARG 18 HG2 0.23 0.00 -0.01 -0.04 1.67 1.85 2jucA13 ARG 18 HG3 0.09 -0.02 0.11 -0.04 1.67 1.81 2jucA13 ARG 18 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 2jucA13 ARG 18 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2jucA13 TYR 19 H 0.24 0.19 -0.65 -0.55 8.29 7.52 2jucA13 TYR 19 HA 0.01 0.17 0.83 -0.75 4.56 4.82 2jucA13 TYR 19 HB2 0.04 0.05 0.02 -0.04 3.06 3.13 2jucA13 TYR 19 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.91 2jucA13 TYR 19 HD2 -0.04 -0.06 -0.41 -0.04 7.15 6.60 2jucA13 TYR 19 HE2 -0.06 -0.02 -0.03 -0.04 6.85 6.70 2jucA13 LYS 20 H 0.21 0.13 -0.67 -0.55 8.42 7.55 2jucA13 LYS 20 HA 0.21 0.01 0.45 -0.75 4.32 4.24 2jucA13 LYS 20 HB2 0.06 0.11 0.18 -0.04 1.87 2.18 2jucA13 LYS 20 HB3 0.08 -0.07 0.13 -0.04 1.79 1.89 2jucA13 LYS 20 HG2 0.09 -0.02 0.01 -0.04 1.46 1.50 2jucA13 LYS 20 HG3 0.10 0.05 -0.36 -0.04 1.46 1.20 2jucA13 LYS 20 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 2jucA13 LYS 20 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 2jucA13 LYS 20 HE2 -0.00 -0.08 -0.04 -0.04 2.99 2.83 2jucA13 LYS 20 HE3 0.01 0.06 -0.15 -0.04 2.99 2.87 2jucA13 LEU 21 H 0.36 0.58 0.22 -0.55 8.37 8.99 2jucA13 LEU 21 HA 0.05 0.14 0.51 -0.75 4.35 4.30 2jucA13 LEU 21 HB2 0.45 0.00 0.01 -0.04 1.64 2.06 2jucA13 LEU 21 HB3 0.04 -0.08 -0.11 -0.04 1.64 1.45 2jucA13 LEU 21 HG -0.06 -0.09 -0.01 -0.04 1.64 1.43 2jucA13 LEU 21 HD13 -0.11 0.00 -0.01 -0.04 0.93 0.77 2jucA13 LEU 21 HD23 0.21 0.16 -0.15 -0.04 0.89 1.06 2jucA13 ASP 22 H -0.08 0.18 0.05 -0.55 8.40 8.00 2jucA13 ASP 22 HA -0.35 0.21 0.96 -0.75 4.63 4.69 2jucA13 ASP 22 HB2 -0.19 -0.02 0.22 -0.04 2.71 2.68 2jucA13 ASP 22 HB3 -0.47 -0.10 0.14 -0.04 2.70 2.23 2jucA13 LYS 23 H -0.29 0.41 -0.13 -0.55 8.42 7.86 2jucA13 LYS 23 HA -0.04 0.03 0.15 -0.75 4.32 3.71 2jucA13 LYS 23 HB2 -0.50 0.09 0.04 -0.04 1.87 1.46 2jucA13 LYS 23 HB3 -0.33 0.06 -0.03 -0.04 1.79 1.46 2jucA13 LYS 23 HG2 -1.24 -0.01 -0.12 -0.04 1.46 0.05 2jucA13 LYS 23 HG3 -0.55 0.08 -0.13 -0.04 1.46 0.83 2jucA13 LYS 23 HD2 0.15 -0.08 0.05 -0.04 1.69 1.77 2jucA13 LYS 23 HD3 -0.14 0.01 0.13 -0.04 1.68 1.64 2jucA13 LYS 23 HE2 0.33 0.03 -0.15 -0.04 2.99 3.16 2jucA13 LYS 23 HE3 0.20 -0.07 -0.06 -0.04 2.99 3.03 2jucA13 PHE 24 H -0.68 0.04 -0.33 -0.55 8.34 6.81 2jucA13 PHE 24 HA -0.13 0.18 0.49 -0.75 4.62 4.40 2jucA13 PHE 24 HB2 -0.07 0.03 0.07 -0.04 3.15 3.13 2jucA13 PHE 24 HB3 -0.14 0.05 -0.03 -0.04 3.06 2.90 2jucA13 PHE 24 HD2 -0.09 0.03 -0.13 -0.04 7.28 7.05 2jucA13 PHE 24 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.30 2jucA13 PHE 24 HZ -0.03 0.03 -0.01 -0.04 7.32 7.26 2jucA13 SER 25 H -0.34 0.22 -0.47 -0.55 8.46 7.32 2jucA13 SER 25 HA 0.01 0.14 0.53 -0.75 4.49 4.41 2jucA13 SER 25 HB2 -0.29 -0.01 0.07 -0.04 3.95 3.67 2jucA13 SER 25 HB3 -0.16 0.02 0.23 -0.04 3.93 3.98 2jucA13 THR 26 H 0.01 0.32 0.14 -0.55 8.28 8.20 2jucA13 THR 26 HA 0.17 0.20 0.69 -0.75 4.39 4.70 2jucA13 THR 26 HB 0.03 -0.32 0.02 -0.04 4.32 4.00 2jucA13 THR 26 HG23 0.05 0.07 -0.01 -0.04 1.22 1.29 2jucA13 TRP 27 H 0.27 0.23 0.15 -0.55 7.97 8.07 2jucA13 TRP 27 HA -0.39 0.22 0.59 -0.75 4.62 4.28 2jucA13 TRP 27 HB2 -0.48 0.12 0.13 -0.04 3.23 2.96 2jucA13 TRP 27 HB3 -0.13 -0.03 0.20 -0.04 3.23 3.23 2jucA13 TRP 27 HD1 -0.07 0.03 -0.04 -0.04 7.22 7.10 2jucA13 TRP 27 HE1 0.03 0.06 -0.04 -0.04 10.20 10.21 2jucA13 TRP 27 HE3 -1.69 0.09 0.12 -0.04 7.59 6.07 2jucA13 TRP 27 HZ2 0.33 0.08 -0.02 -0.04 7.44 7.79 2jucA13 TRP 27 HZ3 -0.02 0.05 0.00 -0.04 7.13 7.11 2jucA13 TRP 27 HH2 0.46 0.02 -0.39 -0.04 7.19 7.24 2jucA13 SER 28 H -0.02 0.17 0.03 -0.55 8.46 8.09 2jucA13 SER 28 HA -0.85 0.06 0.45 -0.75 4.49 3.39 2jucA13 SER 28 HB2 -0.21 0.03 -0.00 -0.04 3.95 3.73 2jucA13 SER 28 HB3 -0.24 0.09 0.02 -0.04 3.93 3.76 2jucA13 LEU 29 H -0.13 0.09 -0.23 -0.55 8.37 7.56 2jucA13 LEU 29 HA -0.14 0.13 0.52 -0.75 4.35 4.10 2jucA13 LEU 29 HB2 -0.07 -0.04 0.08 -0.04 1.64 1.57 2jucA13 LEU 29 HB3 -0.10 0.06 -0.01 -0.04 1.64 1.54 2jucA13 LEU 29 HG -0.08 0.02 0.07 -0.04 1.64 1.61 2jucA13 LEU 29 HD13 -0.05 0.00 0.00 -0.04 0.93 0.84 2jucA13 LEU 29 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 2jucA13 GLN 30 H -0.30 0.04 -0.77 -0.55 8.47 6.89 2jucA13 GLN 30 HA -0.25 0.17 0.71 -0.75 4.36 4.23 2jucA13 GLN 30 HB2 -0.53 0.27 0.21 -0.04 2.15 2.05 2jucA13 GLN 30 HB3 -0.35 -0.05 0.03 -0.04 2.02 1.62 2jucA13 GLN 30 HG2 -0.05 0.40 0.12 -0.04 2.40 2.83 2jucA13 GLN 30 HG3 -0.06 -0.07 -0.09 -0.04 2.39 2.13 2jucA13 GLN 30 HE21 -0.09 0.20 0.14 -0.04 6.97 7.18 2jucA13 GLN 30 HE22 -0.11 0.03 0.01 -0.04 7.69 7.57 2jucA13 SER 31 H -0.93 0.47 0.38 -0.55 8.46 7.84 2jucA13 SER 31 HA -1.03 0.07 0.53 -0.75 4.49 3.30 2jucA13 SER 31 HB2 -0.48 0.03 0.06 -0.04 3.95 3.52 2jucA13 SER 31 HB3 -2.12 0.02 0.03 -0.04 3.93 1.82 2jucA13 LYS 32 H -0.38 0.96 0.14 -0.55 8.42 8.59 2jucA13 LYS 32 HA -0.19 0.13 0.83 -0.75 4.32 4.33 2jucA13 LYS 32 HB2 -0.10 0.01 0.10 -0.04 1.87 1.83 2jucA13 LYS 32 HB3 -0.13 -0.11 0.06 -0.04 1.79 1.57 2jucA13 LYS 32 HG2 -0.17 0.15 -0.12 -0.04 1.46 1.28 2jucA13 LYS 32 HG3 -0.14 0.09 -0.28 -0.04 1.46 1.08 2jucA13 LYS 32 HD2 -0.07 -0.07 -0.07 -0.04 1.69 1.44 2jucA13 LYS 32 HD3 -0.08 -0.02 -0.07 -0.04 1.68 1.47 2jucA13 LYS 32 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.87 2jucA13 LYS 32 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2jucA13 LYS 33 H -0.35 -0.01 -0.81 -0.55 8.42 6.69 2jucA13 LYS 33 HA -0.16 0.11 0.60 -0.75 4.32 4.12 2jucA13 LYS 33 HB2 -0.17 0.22 0.14 -0.04 1.87 2.02 2jucA13 LYS 33 HB3 -0.24 0.17 0.28 -0.04 1.79 1.96 2jucA13 LYS 33 HG2 -0.08 -0.02 -0.22 -0.04 1.46 1.09 2jucA13 LYS 33 HG3 -0.09 -0.05 0.01 -0.04 1.46 1.29 2jucA13 LYS 33 HD2 -0.09 0.01 0.06 -0.04 1.69 1.63 2jucA13 LYS 33 HD3 -0.08 -0.07 0.07 -0.04 1.68 1.55 2jucA13 LYS 33 HE2 -0.03 0.08 -0.00 -0.04 2.99 3.00 2jucA13 LYS 33 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2jucA13 ILE 34 H -0.40 0.81 0.24 -0.55 8.25 8.36 2jucA13 ILE 34 HA -0.11 0.04 0.31 -0.75 4.18 3.66 2jucA13 ILE 34 HB -0.28 -0.06 -0.04 -0.04 1.89 1.48 2jucA13 ILE 34 HG12 -0.51 -0.06 -0.03 -0.04 1.49 0.85 2jucA13 ILE 34 HG13 -0.54 0.23 -0.04 -0.04 1.21 0.81 2jucA13 ILE 34 HG23 -0.10 -0.00 -0.01 -0.04 0.93 0.78 2jucA13 ILE 34 HD13 -1.87 -0.07 0.13 -0.04 0.88 -0.98 2jucA13 GLU 35 H -0.76 0.13 -0.36 -0.55 8.60 7.07 2jucA13 GLU 35 HA -0.19 0.03 0.26 -0.75 4.29 3.64 2jucA13 GLU 35 HB2 -0.19 0.13 -0.22 -0.04 2.09 1.77 2jucA13 GLU 35 HB3 -0.09 -0.16 0.03 -0.04 1.99 1.72 2jucA13 GLU 35 HG2 0.14 -0.02 -0.02 -0.04 2.34 2.40 2jucA13 GLU 35 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 2jucA13 ASN 36 H -0.06 0.16 0.11 -0.55 8.53 8.20 2jucA13 ASN 36 HA 0.02 0.05 0.27 -0.75 4.76 4.35 2jucA13 ASN 36 HB2 0.12 -0.02 0.16 -0.04 2.88 3.10 2jucA13 ASN 36 HB3 0.12 -0.03 0.10 -0.04 2.79 2.93 2jucA13 ASN 36 HD21 0.01 -0.05 0.06 -0.04 7.03 7.01 2jucA13 ASN 36 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2jucA13 ASP 37 H -0.19 0.67 -0.45 -0.55 8.40 7.89 2jucA13 ASP 37 HA -0.02 0.13 0.67 -0.75 4.63 4.66 2jucA13 ASP 37 HB2 -0.04 0.07 0.14 -0.04 2.71 2.83 2jucA13 ASP 37 HB3 0.07 -0.18 0.07 -0.04 2.70 2.62 2jucA13 PRO 38 HA 0.13 0.12 0.27 -0.51 4.44 4.46 2jucA13 PRO 38 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 2jucA13 PRO 38 HB3 0.07 0.06 0.09 -0.04 2.02 2.19 2jucA13 PRO 38 HG2 0.04 -0.00 0.07 -0.04 2.03 2.09 2jucA13 PRO 38 HG3 0.04 0.07 0.08 -0.04 2.03 2.19 2jucA13 PRO 38 HD2 0.05 0.09 0.26 -0.04 3.68 4.03 2jucA13 PRO 38 HD3 0.05 0.22 0.22 -0.04 3.65 4.11 2jucA13 ASP 39 H -0.10 0.12 -0.42 -0.55 8.40 7.46 2jucA13 ASP 39 HA -0.25 0.09 0.37 -0.75 4.63 4.08 2jucA13 ASP 39 HB2 -0.47 -0.00 0.02 -0.04 2.71 2.22 2jucA13 ASP 39 HB3 -0.62 0.00 -0.04 -0.04 2.70 1.99 2jucA13 PHE 40 H -0.15 0.29 -0.22 -0.55 8.34 7.70 2jucA13 PHE 40 HA -0.47 -0.01 0.32 -0.75 4.62 3.71 2jucA13 PHE 40 HB2 -0.20 -0.12 -0.03 -0.04 3.15 2.75 2jucA13 PHE 40 HB3 -0.35 0.42 -0.10 -0.04 3.06 2.99 2jucA13 PHE 40 HD2 0.06 0.23 -0.00 -0.04 7.28 7.53 2jucA13 PHE 40 HE2 0.27 -0.05 0.02 -0.04 7.38 7.57 2jucA13 PHE 40 HZ 0.20 -0.06 0.05 -0.04 7.32 7.46 2jucA13 TYR 41 H -0.01 0.20 -0.80 -0.55 8.29 7.12 2jucA13 TYR 41 HA 0.00 0.20 0.68 -0.75 4.56 4.69 2jucA13 TYR 41 HB2 0.04 0.04 -0.04 -0.04 3.06 3.05 2jucA13 TYR 41 HB3 0.02 -0.07 0.06 -0.04 2.98 2.95 2jucA13 TYR 41 HD2 0.02 0.01 -0.20 -0.04 7.15 6.93 2jucA13 TYR 41 HE2 0.10 -0.03 -0.10 -0.04 6.85 6.78 2jucA13 LYS 42 H 0.16 0.37 -0.41 -0.55 8.42 7.98 2jucA13 LYS 42 HA 0.10 0.08 0.50 -0.75 4.32 4.25 2jucA13 LYS 42 HB2 0.52 0.05 0.08 -0.04 1.87 2.47 2jucA13 LYS 42 HB3 0.15 -0.12 0.06 -0.04 1.79 1.84 2jucA13 LYS 42 HG2 -0.06 0.21 0.20 -0.04 1.46 1.77 2jucA13 LYS 42 HG3 -0.08 -0.10 0.06 -0.04 1.46 1.29 2jucA13 LYS 42 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 2jucA13 LYS 42 HD3 0.03 0.05 -0.02 -0.04 1.68 1.71 2jucA13 LYS 42 HE2 -0.03 0.03 -0.19 -0.04 2.99 2.77 2jucA13 LYS 42 HE3 -0.05 -0.04 -0.05 -0.04 2.99 2.80 2jucA13 ILE 43 H 0.33 0.24 -0.43 -0.55 8.25 7.84 2jucA13 ILE 43 HA -0.05 0.12 0.85 -0.75 4.18 4.35 2jucA13 ILE 43 HB -0.46 0.06 -0.01 -0.04 1.89 1.45 2jucA13 ILE 43 HG12 -0.21 0.02 -0.10 -0.04 1.49 1.16 2jucA13 ILE 43 HG13 -0.31 0.02 -0.36 -0.04 1.21 0.51 2jucA13 ILE 43 HG23 -0.19 -0.05 -0.11 -0.04 0.93 0.54 2jucA13 ILE 43 HD13 -0.71 -0.01 -0.17 -0.04 0.88 -0.06 2jucA13 ARG 44 H -0.04 0.14 0.04 -0.55 8.46 8.05 2jucA13 ARG 44 HA -0.03 0.17 0.35 -0.75 4.34 4.07 2jucA13 ARG 44 HB2 -0.04 -0.00 -0.02 -0.04 1.90 1.80 2jucA13 ARG 44 HB3 -0.03 0.08 0.08 -0.04 1.80 1.88 2jucA13 ARG 44 HG2 -0.04 0.05 0.11 -0.04 1.67 1.75 2jucA13 ARG 44 HG3 -0.05 -0.19 0.11 -0.04 1.67 1.50 2jucA13 ARG 44 HD2 -0.03 0.05 0.01 -0.04 3.22 3.21 2jucA13 ARG 44 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 2jucA13 ASP 45 H -0.07 0.04 -0.16 -0.55 8.40 7.66 2jucA13 ASP 45 HA -0.04 0.14 0.57 -0.75 4.63 4.55 2jucA13 ASP 45 HB2 -0.07 0.00 0.10 -0.04 2.71 2.70 2jucA13 ASP 45 HB3 -0.05 -0.12 -0.05 -0.04 2.70 2.45 2jucA13 ASP 46 H -0.02 0.29 0.25 -0.55 8.40 8.38 2jucA13 ASP 46 HA -0.03 0.18 0.53 -0.75 4.63 4.56 2jucA13 ASP 46 HB2 0.04 0.17 0.15 -0.04 2.71 3.03 2jucA13 ASP 46 HB3 0.07 -0.01 0.12 -0.04 2.70 2.83 2jucA13 THR 47 H -0.02 0.12 -0.13 -0.55 8.28 7.70 2jucA13 THR 47 HA -0.07 0.13 0.43 -0.75 4.39 4.12 2jucA13 THR 47 HB -0.04 0.06 0.07 -0.04 4.32 4.37 2jucA13 THR 47 HG23 -0.02 0.02 0.02 -0.04 1.22 1.21 2jucA13 VAL 48 H -0.08 0.20 -0.79 -0.55 8.24 7.02 2jucA13 VAL 48 HA -0.08 0.21 0.84 -0.75 4.13 4.35 2jucA13 VAL 48 HB -0.14 0.19 0.03 -0.04 2.12 2.15 2jucA13 VAL 48 HG13 -0.11 -0.01 -0.03 -0.04 0.97 0.78 2jucA13 VAL 48 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.72 2jucA13 ARG 49 H -0.08 0.17 -0.12 -0.55 8.46 7.87 2jucA13 ARG 49 HA -0.09 0.05 0.32 -0.75 4.34 3.87 2jucA13 ARG 49 HB2 0.34 0.14 0.26 -0.04 1.90 2.60 2jucA13 ARG 49 HB3 0.89 0.00 0.04 -0.04 1.80 2.69 2jucA13 ARG 49 HG2 -0.20 -0.02 0.05 -0.04 1.67 1.46 2jucA13 ARG 49 HG3 -0.10 0.13 0.19 -0.04 1.67 1.85 2jucA13 ARG 49 HD2 -0.26 -0.12 0.11 -0.04 3.22 2.91 2jucA13 ARG 49 HD3 -1.04 0.01 0.09 -0.04 3.22 2.23 2jucA13 GLU 50 H -0.53 0.32 -0.06 -0.55 8.60 7.78 2jucA13 GLU 50 HA -1.72 0.14 0.85 -0.75 4.29 2.81 2jucA13 GLU 50 HB2 -1.56 0.04 0.01 -0.04 2.09 0.54 2jucA13 GLU 50 HB3 -6.15 -0.00 0.10 -0.04 1.99 -4.10 2jucA13 GLU 50 HG2 -1.48 -0.00 -0.01 -0.04 2.34 0.81 2jucA13 GLU 50 HG3 -1.15 0.06 0.06 -0.04 2.34 1.26 2jucA13 SER 51 H -0.24 0.12 -0.51 -0.55 8.46 7.28 2jucA13 SER 51 HA 0.04 0.15 0.74 -0.75 4.49 4.66 2jucA13 SER 51 HB2 -0.02 0.13 0.06 -0.04 3.95 4.08 2jucA13 SER 51 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 2jucA13 LEU 52 H 0.17 0.24 -0.69 -0.55 8.37 7.54 2jucA13 LEU 52 HA 0.44 0.03 0.41 -0.75 4.35 4.48 2jucA13 LEU 52 HB2 0.77 0.39 0.34 -0.04 1.64 3.09 2jucA13 LEU 52 HB3 0.65 -0.09 0.09 -0.04 1.64 2.25 2jucA13 LEU 52 HG 0.01 0.33 0.20 -0.04 1.64 2.14 2jucA13 LEU 52 HD13 -0.54 -0.01 0.04 -0.04 0.93 0.38 2jucA13 LEU 52 HD23 -0.03 -0.07 -0.01 -0.04 0.89 0.74 2jucA13 PHE 53 H 0.81 0.00 -0.05 -0.55 8.34 8.54 2jucA13 PHE 53 HA 0.83 0.05 0.06 -0.75 4.62 4.80 2jucA13 PHE 53 HB2 0.41 0.05 0.09 -0.04 3.15 3.66 2jucA13 PHE 53 HB3 0.47 0.00 0.29 -0.04 3.06 3.78 2jucA13 PHE 53 HD2 0.11 -0.00 0.01 -0.04 7.28 7.36 2jucA13 PHE 53 HE2 0.09 0.04 -0.13 -0.04 7.38 7.34 2jucA13 PHE 53 HZ 0.16 -0.06 -0.11 -0.04 7.32 7.27 2jucA13 GLU 54 H 0.44 0.12 -0.48 -0.55 8.60 8.13 2jucA13 GLU 54 HA -0.42 0.11 0.42 -0.75 4.29 3.65 2jucA13 GLU 54 HB2 0.04 0.06 -0.07 -0.04 2.09 2.08 2jucA13 GLU 54 HB3 -0.03 0.02 0.02 -0.04 1.99 1.95 2jucA13 GLU 54 HG2 0.36 0.02 0.05 -0.04 2.34 2.73 2jucA13 GLU 54 HG3 0.28 -0.11 -0.21 -0.04 2.34 2.26 2jucA13 GLU 55 H 0.07 0.29 -0.33 -0.55 8.60 8.10 2jucA13 GLU 55 HA -0.04 0.09 0.25 -0.75 4.29 3.83 2jucA13 GLU 55 HB2 0.05 0.06 0.12 -0.04 2.09 2.27 2jucA13 GLU 55 HB3 0.09 -0.02 -0.02 -0.04 1.99 2.00 2jucA13 GLU 55 HG2 0.08 -0.01 0.01 -0.04 2.34 2.38 2jucA13 GLU 55 HG3 0.15 0.21 0.13 -0.04 2.34 2.79 2jucA13 TRP 56 H -0.46 0.38 -0.12 -0.55 7.97 7.22 2jucA13 TRP 56 HA -0.57 0.07 0.30 -0.75 4.62 3.66 2jucA13 TRP 56 HB2 -2.47 -0.09 0.02 -0.04 3.23 0.64 2jucA13 TRP 56 HB3 -0.36 0.01 -0.01 -0.04 3.23 2.83 2jucA13 TRP 56 HD1 0.12 0.00 -0.03 -0.04 7.22 7.27 2jucA13 TRP 56 HE1 0.13 0.02 -0.03 -0.04 10.20 10.28 2jucA13 TRP 56 HE3 0.41 -0.03 -0.09 -0.04 7.59 7.84 2jucA13 TRP 56 HZ2 0.15 0.04 -0.22 -0.04 7.44 7.38 2jucA13 TRP 56 HZ3 0.21 -0.05 -0.09 -0.04 7.13 7.16 2jucA13 TRP 56 HH2 0.15 0.06 -0.14 -0.04 7.19 7.21 2jucA13 CYS 57 H -0.22 0.22 -0.69 -0.55 8.50 7.25 2jucA13 CYS 57 HA -0.53 -0.03 0.42 -0.75 4.58 3.70 2jucA13 CYS 57 HB2 -0.44 0.14 0.06 -0.04 2.97 2.69 2jucA13 CYS 57 HB3 -0.30 0.14 0.16 -0.04 2.97 2.93 2jucA13 GLY 58 H -0.18 0.50 -0.14 -0.55 8.43 8.06 2jucA13 GLY 58 HA2 -0.13 0.14 0.76 -0.51 4.01 4.27 2jucA13 GLY 58 HA3 -0.10 -0.03 0.36 -0.51 4.01 3.72 2jucA13 GLU 59 H -0.20 0.33 -1.04 -0.55 8.60 7.14 2jucA13 GLU 59 HA -0.04 0.15 0.44 -0.75 4.29 4.09 2jucA13 GLU 59 HB2 -0.17 -0.16 0.16 -0.04 2.09 1.88 2jucA13 GLU 59 HB3 -0.07 0.05 0.06 -0.04 1.99 1.99 2jucA13 GLU 59 HG2 0.04 0.03 -0.12 -0.04 2.34 2.25 2jucA13 GLU 59 HG3 0.14 -0.14 -0.08 -0.04 2.34 2.23