============================================================================= 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 1.072 3.015 -2.673 -99.200 -91.000 PHE 9 1.000 -4.924 -2.342 -4.647 -99.200 -91.000 PHE 12 1.000 -0.324 -1.475 -0.004 -99.200 -91.000 TYR 15 0.840 8.170 -3.640 -0.601 -99.200 -91.000 PHE 20 1.000 -4.864 -11.554 6.807 -99.200 -91.000 TRP 23 1.040 -2.221 2.973 7.129 -99.200 -91.000 TRP6 23 1.020 -1.774 2.413 4.957 -99.200 -91.000 PHE 36 1.000 3.218 4.801 3.122 -99.200 -91.000 TYR 37 0.840 9.264 7.768 -1.898 -99.200 -91.000 PHE 49 1.000 -5.100 -1.100 4.820 -99.200 -91.000 TRP 52 1.040 -3.237 -6.557 -2.542 -99.200 -91.000 TRP6 52 1.020 -2.077 -6.218 -0.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jucA14 ASP 5 H -0.03 0.02 -0.11 -0.55 8.40 7.73 2jucA14 ASP 5 HA -0.02 -0.07 0.19 -0.75 4.63 3.98 2jucA14 ASP 5 HB2 -0.01 0.03 0.04 -0.04 2.71 2.74 2jucA14 ASP 5 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.70 2jucA14 ILE 6 H -0.02 0.12 0.07 -0.55 8.25 7.87 2jucA14 ILE 6 HA -0.01 -0.16 0.39 -0.75 4.18 3.64 2jucA14 ILE 6 HB 0.04 0.03 0.06 -0.04 1.89 1.97 2jucA14 ILE 6 HG12 0.01 -0.08 -0.46 -0.04 1.49 0.92 2jucA14 ILE 6 HG13 0.01 0.14 0.21 -0.04 1.21 1.52 2jucA14 ILE 6 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 2jucA14 ILE 6 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 2jucA14 ASP 7 H -0.07 -0.18 0.02 -0.55 8.40 7.62 2jucA14 ASP 7 HA -0.05 0.23 0.62 -0.75 4.63 4.68 2jucA14 ASP 7 HB2 -0.03 0.34 -0.16 -0.04 2.71 2.82 2jucA14 ASP 7 HB3 -0.05 -0.16 -0.09 -0.04 2.70 2.36 2jucA14 GLU 8 H -0.09 0.14 0.14 -0.55 8.60 8.25 2jucA14 GLU 8 HA -0.12 0.22 0.32 -0.75 4.29 3.96 2jucA14 GLU 8 HB2 -0.11 0.12 0.05 -0.04 2.09 2.11 2jucA14 GLU 8 HB3 -0.08 0.08 0.10 -0.04 1.99 2.05 2jucA14 GLU 8 HG2 -0.18 0.06 -0.21 -0.04 2.34 1.98 2jucA14 GLU 8 HG3 -0.11 0.10 -0.01 -0.04 2.34 2.28 2jucA14 ARG 9 H -0.17 -0.18 -0.10 -0.55 8.46 7.46 2jucA14 ARG 9 HA -0.31 0.12 0.46 -0.75 4.34 3.86 2jucA14 ARG 9 HB2 0.15 0.12 0.06 -0.04 1.90 2.19 2jucA14 ARG 9 HB3 -0.04 -0.02 0.12 -0.04 1.80 1.82 2jucA14 ARG 9 HG2 -0.09 -0.21 -0.11 -0.04 1.67 1.21 2jucA14 ARG 9 HG3 -0.22 0.13 -0.10 -0.04 1.67 1.44 2jucA14 ARG 9 HD2 0.39 0.08 -0.02 -0.04 3.22 3.64 2jucA14 ARG 9 HD3 0.10 -0.07 0.02 -0.04 3.22 3.23 2jucA14 ASN 10 H -0.49 0.19 -0.31 -0.55 8.53 7.37 2jucA14 ASN 10 HA -1.91 0.01 0.22 -0.75 4.76 2.33 2jucA14 ASN 10 HB2 -0.19 0.19 0.03 -0.04 2.88 2.87 2jucA14 ASN 10 HB3 -0.06 0.03 0.04 -0.04 2.79 2.76 2jucA14 ASN 10 HD21 -0.12 0.11 -0.04 -0.04 7.03 6.94 2jucA14 ASN 10 HD22 0.06 0.05 -0.11 -0.04 7.74 7.70 2jucA14 ILE 11 H -0.36 0.16 -0.69 -0.55 8.25 6.81 2jucA14 ILE 11 HA -0.19 0.08 0.53 -0.75 4.18 3.84 2jucA14 ILE 11 HB -0.03 0.27 0.17 -0.04 1.89 2.25 2jucA14 ILE 11 HG12 -0.10 0.01 0.02 -0.04 1.49 1.38 2jucA14 ILE 11 HG13 -0.14 -0.03 0.07 -0.04 1.21 1.07 2jucA14 ILE 11 HG23 -0.09 -0.00 -0.05 -0.04 0.93 0.75 2jucA14 ILE 11 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.80 2jucA14 PHE 12 H -0.29 0.49 -0.06 -0.55 8.34 7.94 2jucA14 PHE 12 HA -0.71 0.10 0.29 -0.75 4.62 3.55 2jucA14 PHE 12 HB2 -0.47 0.10 0.26 -0.04 3.15 3.00 2jucA14 PHE 12 HB3 -1.91 -0.02 0.02 -0.04 3.06 1.11 2jucA14 PHE 12 HD2 -0.00 -0.04 -0.00 -0.04 7.28 7.19 2jucA14 PHE 12 HE2 -0.05 -0.00 0.03 -0.04 7.38 7.32 2jucA14 PHE 12 HZ -0.12 -0.04 -0.01 -0.04 7.32 7.11 2jucA14 PHE 13 H -0.00 0.31 0.00 -0.55 8.34 8.10 2jucA14 PHE 13 HA -2.42 0.04 0.33 -0.75 4.62 1.82 2jucA14 PHE 13 HB2 -0.46 0.19 -0.08 -0.04 3.15 2.75 2jucA14 PHE 13 HB3 -1.06 0.04 0.01 -0.04 3.06 2.02 2jucA14 PHE 13 HD2 0.17 -0.03 -0.03 -0.04 7.28 7.36 2jucA14 PHE 13 HE2 0.16 -0.01 -0.01 -0.04 7.38 7.49 2jucA14 PHE 13 HZ 0.11 -0.02 -0.09 -0.04 7.32 7.28 2jucA14 GLU 14 H -0.34 0.39 -0.61 -0.55 8.60 7.49 2jucA14 GLU 14 HA -0.13 0.04 0.50 -0.75 4.29 3.94 2jucA14 GLU 14 HB2 -0.13 0.19 0.20 -0.04 2.09 2.30 2jucA14 GLU 14 HB3 -0.20 0.17 0.23 -0.04 1.99 2.15 2jucA14 GLU 14 HG2 -0.07 -0.04 -0.08 -0.04 2.34 2.11 2jucA14 GLU 14 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.30 2jucA14 LEU 15 H -0.39 0.74 0.14 -0.55 8.37 8.32 2jucA14 LEU 15 HA -0.27 0.02 0.54 -0.75 4.35 3.89 2jucA14 LEU 15 HB2 -0.65 0.08 0.06 -0.04 1.64 1.08 2jucA14 LEU 15 HB3 -0.66 -0.08 0.05 -0.04 1.64 0.91 2jucA14 LEU 15 HG -0.48 0.57 0.12 -0.04 1.64 1.81 2jucA14 LEU 15 HD13 -0.89 -0.08 -0.06 -0.04 0.93 -0.14 2jucA14 LEU 15 HD23 -0.27 -0.04 0.01 -0.04 0.89 0.55 2jucA14 PHE 16 H -0.46 0.28 -0.56 -0.55 8.34 7.05 2jucA14 PHE 16 HA -0.13 0.04 0.17 -0.75 4.62 3.94 2jucA14 PHE 16 HB2 -1.46 -0.08 0.29 -0.04 3.15 1.86 2jucA14 PHE 16 HB3 -0.69 -0.05 -0.04 -0.04 3.06 2.23 2jucA14 PHE 16 HD2 0.19 0.00 -0.22 -0.04 7.28 7.22 2jucA14 PHE 16 HE2 0.49 -0.07 -0.11 -0.04 7.38 7.65 2jucA14 PHE 16 HZ 0.89 0.07 0.02 -0.04 7.32 8.25 2jucA14 ASP 17 H -0.32 0.50 -0.17 -0.55 8.40 7.86 2jucA14 ASP 17 HA 0.46 0.06 0.89 -0.75 4.63 5.28 2jucA14 ASP 17 HB2 0.38 0.04 0.16 -0.04 2.71 3.25 2jucA14 ASP 17 HB3 0.11 0.07 0.18 -0.04 2.70 3.02 2jucA14 ARG 18 H 0.03 0.70 0.02 -0.55 8.46 8.65 2jucA14 ARG 18 HA 0.11 0.04 0.44 -0.75 4.34 4.17 2jucA14 ARG 18 HB2 0.04 0.04 0.16 -0.04 1.90 2.10 2jucA14 ARG 18 HB3 0.12 0.02 0.14 -0.04 1.80 2.04 2jucA14 ARG 18 HG2 0.20 0.01 -0.02 -0.04 1.67 1.82 2jucA14 ARG 18 HG3 0.08 -0.02 0.11 -0.04 1.67 1.80 2jucA14 ARG 18 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 2jucA14 ARG 18 HD3 0.08 -0.03 -0.00 -0.04 3.22 3.23 2jucA14 TYR 19 H 0.25 0.23 -0.57 -0.55 8.29 7.65 2jucA14 TYR 19 HA 0.01 0.17 0.80 -0.75 4.56 4.79 2jucA14 TYR 19 HB2 0.04 0.04 0.00 -0.04 3.06 3.10 2jucA14 TYR 19 HB3 -0.01 -0.04 0.04 -0.04 2.98 2.94 2jucA14 TYR 19 HD2 -0.04 -0.08 -0.35 -0.04 7.15 6.64 2jucA14 TYR 19 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.70 2jucA14 LYS 20 H 0.21 0.14 -0.87 -0.55 8.42 7.35 2jucA14 LYS 20 HA 0.26 -0.01 0.51 -0.75 4.32 4.32 2jucA14 LYS 20 HB2 0.12 0.09 0.06 -0.04 1.87 2.10 2jucA14 LYS 20 HB3 0.08 0.02 -0.00 -0.04 1.79 1.85 2jucA14 LYS 20 HG2 0.08 -0.07 0.02 -0.04 1.46 1.45 2jucA14 LYS 20 HG3 0.08 -0.03 -0.06 -0.04 1.46 1.42 2jucA14 LYS 20 HD2 0.12 -0.07 0.00 -0.04 1.69 1.71 2jucA14 LYS 20 HD3 0.21 0.05 0.10 -0.04 1.68 1.99 2jucA14 LYS 20 HE2 0.10 -0.04 0.03 -0.04 2.99 3.05 2jucA14 LYS 20 HE3 0.13 -0.06 0.04 -0.04 2.99 3.06 2jucA14 LEU 21 H 0.38 0.58 0.23 -0.55 8.37 9.01 2jucA14 LEU 21 HA 0.04 0.16 0.53 -0.75 4.35 4.33 2jucA14 LEU 21 HB2 0.42 -0.02 -0.01 -0.04 1.64 1.99 2jucA14 LEU 21 HB3 0.00 -0.10 -0.11 -0.04 1.64 1.39 2jucA14 LEU 21 HG -0.07 -0.11 -0.02 -0.04 1.64 1.40 2jucA14 LEU 21 HD13 -0.15 -0.00 -0.00 -0.04 0.93 0.74 2jucA14 LEU 21 HD23 0.20 0.19 -0.20 -0.04 0.89 1.04 2jucA14 ASP 22 H -0.08 0.18 0.04 -0.55 8.40 7.98 2jucA14 ASP 22 HA -0.34 0.20 0.89 -0.75 4.63 4.62 2jucA14 ASP 22 HB2 -0.18 -0.05 0.20 -0.04 2.71 2.64 2jucA14 ASP 22 HB3 -0.38 -0.03 0.09 -0.04 2.70 2.34 2jucA14 LYS 23 H -0.20 0.50 -0.10 -0.55 8.42 8.07 2jucA14 LYS 23 HA 0.11 0.02 0.13 -0.75 4.32 3.82 2jucA14 LYS 23 HB2 -0.41 0.11 0.02 -0.04 1.87 1.55 2jucA14 LYS 23 HB3 -0.22 0.08 -0.03 -0.04 1.79 1.58 2jucA14 LYS 23 HG2 -1.47 -0.02 -0.12 -0.04 1.46 -0.19 2jucA14 LYS 23 HG3 -0.42 0.05 -0.09 -0.04 1.46 0.96 2jucA14 LYS 23 HD2 0.54 -0.04 0.04 -0.04 1.69 2.19 2jucA14 LYS 23 HD3 0.41 0.01 0.12 -0.04 1.68 2.18 2jucA14 LYS 23 HE2 0.30 0.02 -0.18 -0.04 2.99 3.09 2jucA14 LYS 23 HE3 0.51 -0.06 -0.08 -0.04 2.99 3.32 2jucA14 PHE 24 H -0.57 0.06 -0.40 -0.55 8.34 6.88 2jucA14 PHE 24 HA -0.02 0.20 0.60 -0.75 4.62 4.65 2jucA14 PHE 24 HB2 -0.04 0.03 0.15 -0.04 3.15 3.24 2jucA14 PHE 24 HB3 -0.08 0.06 -0.03 -0.04 3.06 2.96 2jucA14 PHE 24 HD2 -0.06 0.01 -0.01 -0.04 7.28 7.18 2jucA14 PHE 24 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.32 2jucA14 PHE 24 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2jucA14 SER 25 H -0.05 0.35 -0.55 -0.55 8.46 7.66 2jucA14 SER 25 HA 0.01 0.24 0.95 -0.75 4.49 4.93 2jucA14 SER 25 HB2 -0.27 -0.00 -0.07 -0.04 3.95 3.57 2jucA14 SER 25 HB3 -0.15 0.02 0.20 -0.04 3.93 3.97 2jucA14 THR 26 H -0.01 0.34 0.19 -0.55 8.28 8.25 2jucA14 THR 26 HA 0.15 0.19 0.79 -0.75 4.39 4.76 2jucA14 THR 26 HB -0.01 -0.34 0.02 -0.04 4.32 3.95 2jucA14 THR 26 HG23 0.04 0.07 -0.01 -0.04 1.22 1.28 2jucA14 TRP 27 H 0.23 0.23 0.17 -0.55 7.97 8.06 2jucA14 TRP 27 HA -0.97 0.20 0.62 -0.75 4.62 3.71 2jucA14 TRP 27 HB2 -0.15 0.12 0.15 -0.04 3.23 3.30 2jucA14 TRP 27 HB3 -0.07 -0.03 0.21 -0.04 3.23 3.30 2jucA14 TRP 27 HD1 -0.01 0.04 -0.04 -0.04 7.22 7.17 2jucA14 TRP 27 HE1 0.11 0.06 -0.04 -0.04 10.20 10.28 2jucA14 TRP 27 HE3 -2.03 0.08 0.13 -0.04 7.59 5.73 2jucA14 TRP 27 HZ2 0.49 0.07 -0.01 -0.04 7.44 7.95 2jucA14 TRP 27 HZ3 -0.05 0.06 0.00 -0.04 7.13 7.09 2jucA14 TRP 27 HH2 0.56 0.02 -0.38 -0.04 7.19 7.35 2jucA14 SER 28 H -0.04 0.17 0.05 -0.55 8.46 8.09 2jucA14 SER 28 HA -0.88 0.05 0.43 -0.75 4.49 3.33 2jucA14 SER 28 HB2 -0.23 0.04 -0.00 -0.04 3.95 3.72 2jucA14 SER 28 HB3 -0.26 0.09 0.01 -0.04 3.93 3.72 2jucA14 LEU 29 H -0.16 0.08 -0.21 -0.55 8.37 7.52 2jucA14 LEU 29 HA -0.16 0.13 0.52 -0.75 4.35 4.09 2jucA14 LEU 29 HB2 -0.10 -0.02 0.08 -0.04 1.64 1.57 2jucA14 LEU 29 HB3 -0.14 0.04 0.00 -0.04 1.64 1.50 2jucA14 LEU 29 HG -0.12 0.05 -0.08 -0.04 1.64 1.45 2jucA14 LEU 29 HD13 -0.08 0.01 0.06 -0.04 0.93 0.88 2jucA14 LEU 29 HD23 -0.09 0.01 0.01 -0.04 0.89 0.77 2jucA14 GLN 30 H -0.39 0.04 -0.78 -0.55 8.47 6.80 2jucA14 GLN 30 HA -0.29 0.17 0.70 -0.75 4.36 4.19 2jucA14 GLN 30 HB2 -0.75 0.24 0.21 -0.04 2.15 1.80 2jucA14 GLN 30 HB3 -0.47 -0.04 0.03 -0.04 2.02 1.51 2jucA14 GLN 30 HG2 -0.25 0.41 0.13 -0.04 2.40 2.65 2jucA14 GLN 30 HG3 -0.19 -0.06 -0.11 -0.04 2.39 1.99 2jucA14 GLN 30 HE21 -0.13 0.19 0.12 -0.04 6.97 7.12 2jucA14 GLN 30 HE22 -0.14 0.01 0.01 -0.04 7.69 7.53 2jucA14 SER 31 H -1.02 0.50 0.39 -0.55 8.46 7.78 2jucA14 SER 31 HA -1.10 0.06 0.51 -0.75 4.49 3.20 2jucA14 SER 31 HB2 -0.66 0.03 0.04 -0.04 3.95 3.32 2jucA14 SER 31 HB3 -2.13 0.01 0.02 -0.04 3.93 1.79 2jucA14 LYS 32 H -0.41 0.97 0.11 -0.55 8.42 8.54 2jucA14 LYS 32 HA -0.21 0.12 0.86 -0.75 4.32 4.34 2jucA14 LYS 32 HB2 -0.12 0.02 0.08 -0.04 1.87 1.81 2jucA14 LYS 32 HB3 -0.15 -0.11 0.06 -0.04 1.79 1.55 2jucA14 LYS 32 HG2 -0.12 -0.11 -0.09 -0.04 1.46 1.10 2jucA14 LYS 32 HG3 -0.21 0.40 0.05 -0.04 1.46 1.67 2jucA14 LYS 32 HD2 -0.11 -0.02 -0.08 -0.04 1.69 1.44 2jucA14 LYS 32 HD3 -0.14 0.13 -0.72 -0.04 1.68 0.90 2jucA14 LYS 32 HE2 -0.08 0.02 -0.08 -0.04 2.99 2.82 2jucA14 LYS 32 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 2jucA14 LYS 33 H -0.35 -0.03 -0.72 -0.55 8.42 6.76 2jucA14 LYS 33 HA -0.14 0.11 0.53 -0.75 4.32 4.07 2jucA14 LYS 33 HB2 -0.16 0.13 0.15 -0.04 1.87 1.96 2jucA14 LYS 33 HB3 -0.24 0.11 0.29 -0.04 1.79 1.92 2jucA14 LYS 33 HG2 -0.05 -0.01 -0.28 -0.04 1.46 1.08 2jucA14 LYS 33 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.32 2jucA14 LYS 33 HD2 -0.08 -0.01 0.06 -0.04 1.69 1.62 2jucA14 LYS 33 HD3 -0.09 -0.11 0.08 -0.04 1.68 1.53 2jucA14 LYS 33 HE2 0.03 0.14 -0.04 -0.04 2.99 3.08 2jucA14 LYS 33 HE3 0.09 -0.06 -0.04 -0.04 2.99 2.94 2jucA14 ILE 34 H -0.36 0.81 0.28 -0.55 8.25 8.43 2jucA14 ILE 34 HA -0.03 0.06 0.34 -0.75 4.18 3.79 2jucA14 ILE 34 HB -0.14 -0.14 -0.07 -0.04 1.89 1.50 2jucA14 ILE 34 HG12 -0.44 -0.08 -0.06 -0.04 1.49 0.88 2jucA14 ILE 34 HG13 -0.57 0.34 -0.06 -0.04 1.21 0.88 2jucA14 ILE 34 HG23 -0.08 0.01 -0.02 -0.04 0.93 0.80 2jucA14 ILE 34 HD13 -1.67 -0.15 0.04 -0.04 0.88 -0.94 2jucA14 GLU 35 H -0.52 0.09 -0.37 -0.55 8.60 7.25 2jucA14 GLU 35 HA 0.03 -0.11 0.44 -0.75 4.29 3.90 2jucA14 GLU 35 HB2 -0.25 0.15 -0.11 -0.04 2.09 1.84 2jucA14 GLU 35 HB3 -0.07 0.09 -0.18 -0.04 1.99 1.79 2jucA14 GLU 35 HG2 0.08 -0.04 0.06 -0.04 2.34 2.40 2jucA14 GLU 35 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 2jucA14 ASN 36 H 0.14 0.06 0.13 -0.55 8.53 8.32 2jucA14 ASN 36 HA 0.14 -0.03 0.33 -0.75 4.76 4.44 2jucA14 ASN 36 HB2 0.04 -0.06 -0.09 -0.04 2.88 2.72 2jucA14 ASN 36 HB3 0.02 0.31 0.34 -0.04 2.79 3.42 2jucA14 ASN 36 HD21 0.03 0.08 -0.14 -0.04 7.03 6.96 2jucA14 ASN 36 HD22 0.03 -0.05 0.00 -0.04 7.74 7.68 2jucA14 ASP 37 H 0.03 0.56 -0.53 -0.55 8.40 7.91 2jucA14 ASP 37 HA 0.02 0.16 0.67 -0.75 4.63 4.73 2jucA14 ASP 37 HB2 0.02 0.19 0.22 -0.04 2.71 3.10 2jucA14 ASP 37 HB3 0.07 -0.17 0.09 -0.04 2.70 2.65 2jucA14 PRO 38 HA -1.31 0.10 0.29 -0.51 4.44 3.01 2jucA14 PRO 38 HB2 -0.15 0.02 -0.06 -0.04 2.28 2.05 2jucA14 PRO 38 HB3 -0.05 0.05 0.08 -0.04 2.02 2.05 2jucA14 PRO 38 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 2jucA14 PRO 38 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 2jucA14 PRO 38 HD2 -0.03 0.08 0.19 -0.04 3.68 3.89 2jucA14 PRO 38 HD3 0.00 0.24 0.29 -0.04 3.65 4.14 2jucA14 ASP 39 H -0.26 0.09 -0.65 -0.55 8.40 7.03 2jucA14 ASP 39 HA -0.35 0.14 0.43 -0.75 4.63 4.10 2jucA14 ASP 39 HB2 -0.42 0.04 0.02 -0.04 2.71 2.30 2jucA14 ASP 39 HB3 -0.59 -0.01 -0.04 -0.04 2.70 2.02 2jucA14 PHE 40 H -0.15 0.32 -0.17 -0.55 8.34 7.78 2jucA14 PHE 40 HA -0.28 0.03 0.35 -0.75 4.62 3.97 2jucA14 PHE 40 HB2 -0.08 0.01 -0.16 -0.04 3.15 2.87 2jucA14 PHE 40 HB3 -0.00 0.09 -0.09 -0.04 3.06 3.02 2jucA14 PHE 40 HD2 0.22 0.01 -0.04 -0.04 7.28 7.42 2jucA14 PHE 40 HE2 0.36 -0.03 -0.01 -0.04 7.38 7.66 2jucA14 PHE 40 HZ 0.40 -0.05 0.02 -0.04 7.32 7.65 2jucA14 TYR 41 H -0.33 0.22 -0.50 -0.55 8.29 7.13 2jucA14 TYR 41 HA -0.02 0.25 0.79 -0.75 4.56 4.82 2jucA14 TYR 41 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 2jucA14 TYR 41 HB3 0.03 -0.05 -0.06 -0.04 2.98 2.86 2jucA14 TYR 41 HD2 0.06 -0.03 -0.14 -0.04 7.15 6.99 2jucA14 TYR 41 HE2 0.03 0.01 -0.14 -0.04 6.85 6.71 2jucA14 LYS 42 H 0.02 0.35 -0.69 -0.55 8.42 7.54 2jucA14 LYS 42 HA 0.08 0.09 0.52 -0.75 4.32 4.25 2jucA14 LYS 42 HB2 0.20 0.10 0.09 -0.04 1.87 2.23 2jucA14 LYS 42 HB3 0.14 -0.11 -0.01 -0.04 1.79 1.78 2jucA14 LYS 42 HG2 -0.22 0.07 0.19 -0.04 1.46 1.46 2jucA14 LYS 42 HG3 -0.19 -0.08 0.05 -0.04 1.46 1.20 2jucA14 LYS 42 HD2 -0.02 -0.07 0.05 -0.04 1.69 1.61 2jucA14 LYS 42 HD3 -0.03 0.07 0.03 -0.04 1.68 1.71 2jucA14 LYS 42 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.80 2jucA14 LYS 42 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2jucA14 ILE 43 H 0.34 0.20 -0.27 -0.55 8.25 7.97 2jucA14 ILE 43 HA -0.03 0.13 0.87 -0.75 4.18 4.40 2jucA14 ILE 43 HB -0.36 0.10 0.07 -0.04 1.89 1.66 2jucA14 ILE 43 HG12 -0.46 0.03 -0.13 -0.04 1.49 0.89 2jucA14 ILE 43 HG13 -0.68 -0.06 -0.09 -0.04 1.21 0.34 2jucA14 ILE 43 HG23 -0.18 -0.13 -0.05 -0.04 0.93 0.53 2jucA14 ILE 43 HD13 -0.13 0.04 -0.09 -0.04 0.88 0.67 2jucA14 ARG 44 H -0.03 0.12 0.10 -0.55 8.46 8.11 2jucA14 ARG 44 HA 0.00 0.15 0.26 -0.75 4.34 4.00 2jucA14 ARG 44 HB2 -0.02 0.01 0.03 -0.04 1.90 1.88 2jucA14 ARG 44 HB3 -0.01 0.07 0.10 -0.04 1.80 1.91 2jucA14 ARG 44 HG2 -0.04 -0.07 0.14 -0.04 1.67 1.66 2jucA14 ARG 44 HG3 -0.04 -0.03 -0.03 -0.04 1.67 1.53 2jucA14 ARG 44 HD2 -0.02 0.05 0.03 -0.04 3.22 3.25 2jucA14 ARG 44 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2jucA14 ASP 45 H -0.07 0.02 -0.33 -0.55 8.40 7.47 2jucA14 ASP 45 HA -0.03 0.26 0.97 -0.75 4.63 5.08 2jucA14 ASP 45 HB2 -0.06 -0.01 -0.01 -0.04 2.71 2.59 2jucA14 ASP 45 HB3 -0.04 -0.15 -0.05 -0.04 2.70 2.42 2jucA14 ASP 46 H -0.02 0.21 0.19 -0.55 8.40 8.23 2jucA14 ASP 46 HA -0.08 0.23 0.65 -0.75 4.63 4.68 2jucA14 ASP 46 HB2 0.01 0.14 0.07 -0.04 2.71 2.89 2jucA14 ASP 46 HB3 0.05 0.01 0.12 -0.04 2.70 2.85 2jucA14 THR 47 H -0.02 0.14 0.04 -0.55 8.28 7.89 2jucA14 THR 47 HA -0.06 0.14 0.49 -0.75 4.39 4.20 2jucA14 THR 47 HB -0.03 0.04 0.05 -0.04 4.32 4.34 2jucA14 THR 47 HG23 -0.03 0.03 0.10 -0.04 1.22 1.27 2jucA14 VAL 48 H -0.08 0.00 -1.06 -0.55 8.24 6.56 2jucA14 VAL 48 HA -0.07 0.24 0.72 -0.75 4.13 4.26 2jucA14 VAL 48 HB -0.14 0.13 -0.08 -0.04 2.12 2.00 2jucA14 VAL 48 HG13 -0.10 -0.00 -0.02 -0.04 0.97 0.82 2jucA14 VAL 48 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.66 2jucA14 ARG 49 H -0.08 0.13 -0.12 -0.55 8.46 7.84 2jucA14 ARG 49 HA -0.11 0.08 0.40 -0.75 4.34 3.95 2jucA14 ARG 49 HB2 0.28 0.17 0.32 -0.04 1.90 2.63 2jucA14 ARG 49 HB3 0.86 0.01 0.08 -0.04 1.80 2.70 2jucA14 ARG 49 HG2 -0.25 -0.01 0.15 -0.04 1.67 1.52 2jucA14 ARG 49 HG3 -0.15 0.11 0.34 -0.04 1.67 1.93 2jucA14 ARG 49 HD2 -0.47 -0.14 0.13 -0.04 3.22 2.70 2jucA14 ARG 49 HD3 -1.24 0.05 0.12 -0.04 3.22 2.10 2jucA14 GLU 50 H -0.45 0.31 -0.01 -0.55 8.60 7.90 2jucA14 GLU 50 HA -1.24 0.14 0.84 -0.75 4.29 3.28 2jucA14 GLU 50 HB2 -1.10 0.05 0.03 -0.04 2.09 1.03 2jucA14 GLU 50 HB3 -5.76 0.00 0.11 -0.04 1.99 -3.70 2jucA14 GLU 50 HG2 -1.29 0.02 -0.01 -0.04 2.34 1.02 2jucA14 GLU 50 HG3 -1.10 0.05 0.06 -0.04 2.34 1.31 2jucA14 SER 51 H -0.15 0.06 -0.61 -0.55 8.46 7.21 2jucA14 SER 51 HA -0.01 0.18 0.74 -0.75 4.49 4.66 2jucA14 SER 51 HB2 -0.02 0.14 0.03 -0.04 3.95 4.06 2jucA14 SER 51 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.99 2jucA14 LEU 52 H 0.25 0.27 -0.58 -0.55 8.37 7.76 2jucA14 LEU 52 HA 0.42 0.05 0.46 -0.75 4.35 4.53 2jucA14 LEU 52 HB2 0.79 0.37 0.35 -0.04 1.64 3.11 2jucA14 LEU 52 HB3 0.62 -0.10 0.13 -0.04 1.64 2.25 2jucA14 LEU 52 HG 0.00 0.31 0.27 -0.04 1.64 2.19 2jucA14 LEU 52 HD13 -0.73 -0.01 0.07 -0.04 0.93 0.22 2jucA14 LEU 52 HD23 -0.02 -0.07 -0.01 -0.04 0.89 0.76 2jucA14 PHE 53 H 0.80 0.19 -0.08 -0.55 8.34 8.69 2jucA14 PHE 53 HA 0.82 0.06 0.02 -0.75 4.62 4.76 2jucA14 PHE 53 HB2 0.21 0.06 0.06 -0.04 3.15 3.44 2jucA14 PHE 53 HB3 0.57 -0.01 0.29 -0.04 3.06 3.87 2jucA14 PHE 53 HD2 0.03 -0.02 0.02 -0.04 7.28 7.27 2jucA14 PHE 53 HE2 0.01 0.08 -0.08 -0.04 7.38 7.35 2jucA14 PHE 53 HZ 0.18 -0.06 -0.11 -0.04 7.32 7.28 2jucA14 GLU 54 H -0.34 0.07 -0.37 -0.55 8.60 7.42 2jucA14 GLU 54 HA -0.63 0.13 0.43 -0.75 4.29 3.48 2jucA14 GLU 54 HB2 -0.15 0.06 -0.11 -0.04 2.09 1.85 2jucA14 GLU 54 HB3 -0.28 0.03 0.02 -0.04 1.99 1.72 2jucA14 GLU 54 HG2 -0.71 -0.01 0.05 -0.04 2.34 1.63 2jucA14 GLU 54 HG3 -0.11 -0.15 -0.22 -0.04 2.34 1.83 2jucA14 GLU 55 H -0.03 0.23 -0.48 -0.55 8.60 7.77 2jucA14 GLU 55 HA -0.09 0.11 0.29 -0.75 4.29 3.85 2jucA14 GLU 55 HB2 0.05 0.17 0.17 -0.04 2.09 2.44 2jucA14 GLU 55 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.88 2jucA14 GLU 55 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2jucA14 GLU 55 HG3 0.12 -0.07 0.03 -0.04 2.34 2.38 2jucA14 TRP 56 H -0.36 0.43 -0.02 -0.55 7.97 7.48 2jucA14 TRP 56 HA -0.58 0.02 0.22 -0.75 4.62 3.52 2jucA14 TRP 56 HB2 -2.30 -0.08 0.05 -0.04 3.23 0.86 2jucA14 TRP 56 HB3 -0.29 0.03 0.05 -0.04 3.23 2.97 2jucA14 TRP 56 HD1 0.15 -0.02 -0.02 -0.04 7.22 7.29 2jucA14 TRP 56 HE1 0.15 0.02 -0.03 -0.04 10.20 10.31 2jucA14 TRP 56 HE3 0.47 -0.03 -0.07 -0.04 7.59 7.92 2jucA14 TRP 56 HZ2 0.18 0.04 -0.21 -0.04 7.44 7.41 2jucA14 TRP 56 HZ3 0.22 -0.05 -0.09 -0.04 7.13 7.17 2jucA14 TRP 56 HH2 0.17 0.07 -0.15 -0.04 7.19 7.24 2jucA14 CYS 57 H -0.17 0.21 -0.86 -0.55 8.50 7.13 2jucA14 CYS 57 HA -0.47 -0.04 0.28 -0.75 4.58 3.60 2jucA14 CYS 57 HB2 -0.20 0.17 0.07 -0.04 2.97 2.97 2jucA14 CYS 57 HB3 -0.20 0.22 0.08 -0.04 2.97 3.03 2jucA14 GLY 58 H -0.16 0.37 -0.19 -0.55 8.43 7.90 2jucA14 GLY 58 HA2 -0.12 0.17 0.83 -0.51 4.01 4.38 2jucA14 GLY 58 HA3 -0.10 -0.02 0.33 -0.51 4.01 3.70 2jucA14 GLU 59 H -0.17 0.18 -0.70 -0.55 8.60 7.36 2jucA14 GLU 59 HA -0.03 0.08 0.23 -0.75 4.29 3.81 2jucA14 GLU 59 HB2 -0.14 -0.11 0.11 -0.04 2.09 1.91 2jucA14 GLU 59 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 2jucA14 GLU 59 HG2 -0.07 -0.02 -0.39 -0.04 2.34 1.82 2jucA14 GLU 59 HG3 0.08 -0.11 -0.16 -0.04 2.34 2.11