============================================================================= 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 1.061 3.024 -2.671 -99.200 -91.000 PHE 9 1.000 -4.899 -2.394 -4.638 -99.200 -91.000 PHE 12 1.000 -0.274 -1.522 0.025 -99.200 -91.000 TYR 15 0.840 7.995 -3.431 -0.868 -99.200 -91.000 PHE 20 1.000 -7.452 -10.166 5.092 -99.200 -91.000 TRP 23 1.040 -2.477 3.172 6.914 -99.200 -91.000 TRP6 23 1.020 -1.936 2.599 4.770 -99.200 -91.000 PHE 36 1.000 3.620 5.416 3.609 -99.200 -91.000 TYR 37 0.840 8.522 8.483 0.199 -99.200 -91.000 PHE 49 1.000 -5.156 -0.951 4.782 -99.200 -91.000 TRP 52 1.040 -3.228 -6.586 -2.518 -99.200 -91.000 TRP6 52 1.020 -2.046 -6.257 -0.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jucA15 ASP 5 H -0.04 0.00 -0.08 -0.55 8.40 7.73 2jucA15 ASP 5 HA -0.02 -0.03 0.18 -0.75 4.63 4.00 2jucA15 ASP 5 HB2 -0.02 -0.00 0.06 -0.04 2.71 2.71 2jucA15 ASP 5 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.73 2jucA15 ILE 6 H -0.03 0.15 0.07 -0.55 8.25 7.89 2jucA15 ILE 6 HA -0.02 -0.14 0.38 -0.75 4.18 3.64 2jucA15 ILE 6 HB 0.02 0.04 0.04 -0.04 1.89 1.95 2jucA15 ILE 6 HG12 -0.00 -0.09 -0.37 -0.04 1.49 0.98 2jucA15 ILE 6 HG13 0.00 0.14 0.06 -0.04 1.21 1.37 2jucA15 ILE 6 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 2jucA15 ILE 6 HD13 0.01 0.01 -0.02 -0.04 0.88 0.85 2jucA15 ASP 7 H -0.07 -0.16 0.02 -0.55 8.40 7.64 2jucA15 ASP 7 HA -0.05 0.20 0.61 -0.75 4.63 4.63 2jucA15 ASP 7 HB2 -0.03 0.33 -0.05 -0.04 2.71 2.92 2jucA15 ASP 7 HB3 -0.05 -0.13 -0.10 -0.04 2.70 2.38 2jucA15 GLU 8 H -0.08 0.15 0.12 -0.55 8.60 8.24 2jucA15 GLU 8 HA -0.11 0.21 0.31 -0.75 4.29 3.95 2jucA15 GLU 8 HB2 -0.12 0.14 0.05 -0.04 2.09 2.12 2jucA15 GLU 8 HB3 -0.08 0.08 0.09 -0.04 1.99 2.03 2jucA15 GLU 8 HG2 -0.19 0.08 -0.22 -0.04 2.34 1.96 2jucA15 GLU 8 HG3 -0.12 0.09 -0.02 -0.04 2.34 2.25 2jucA15 ARG 9 H -0.17 -0.17 -0.17 -0.55 8.46 7.40 2jucA15 ARG 9 HA -0.32 0.11 0.39 -0.75 4.34 3.77 2jucA15 ARG 9 HB2 0.19 0.12 0.05 -0.04 1.90 2.21 2jucA15 ARG 9 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.79 2jucA15 ARG 9 HG2 -0.10 -0.19 -0.11 -0.04 1.67 1.23 2jucA15 ARG 9 HG3 -0.22 0.13 -0.08 -0.04 1.67 1.46 2jucA15 ARG 9 HD2 0.38 0.09 -0.03 -0.04 3.22 3.62 2jucA15 ARG 9 HD3 0.09 -0.07 -0.00 -0.04 3.22 3.20 2jucA15 ASN 10 H -0.50 0.20 -0.27 -0.55 8.53 7.42 2jucA15 ASN 10 HA -2.01 0.02 0.21 -0.75 4.76 2.22 2jucA15 ASN 10 HB2 -0.20 0.16 0.03 -0.04 2.88 2.83 2jucA15 ASN 10 HB3 -0.08 0.04 0.02 -0.04 2.79 2.73 2jucA15 ASN 10 HD21 -0.13 0.17 -0.00 -0.04 7.03 7.03 2jucA15 ASN 10 HD22 0.04 0.02 -0.08 -0.04 7.74 7.69 2jucA15 ILE 11 H -0.34 0.17 -0.59 -0.55 8.25 6.94 2jucA15 ILE 11 HA -0.16 0.06 0.45 -0.75 4.18 3.77 2jucA15 ILE 11 HB 0.00 0.26 0.17 -0.04 1.89 2.28 2jucA15 ILE 11 HG12 -0.07 -0.00 0.03 -0.04 1.49 1.40 2jucA15 ILE 11 HG13 -0.12 -0.04 0.06 -0.04 1.21 1.07 2jucA15 ILE 11 HG23 -0.03 0.00 -0.06 -0.04 0.93 0.79 2jucA15 ILE 11 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.84 2jucA15 PHE 12 H -0.25 0.46 -0.09 -0.55 8.34 7.91 2jucA15 PHE 12 HA -0.68 0.09 0.22 -0.75 4.62 3.50 2jucA15 PHE 12 HB2 -0.49 0.09 0.24 -0.04 3.15 2.95 2jucA15 PHE 12 HB3 -2.05 -0.03 0.01 -0.04 3.06 0.95 2jucA15 PHE 12 HD2 -0.02 -0.06 -0.03 -0.04 7.28 7.13 2jucA15 PHE 12 HE2 0.08 -0.07 -0.05 -0.04 7.38 7.30 2jucA15 PHE 12 HZ -0.00 0.21 0.17 -0.04 7.32 7.66 2jucA15 PHE 13 H -0.05 0.31 -0.02 -0.55 8.34 8.03 2jucA15 PHE 13 HA -2.41 0.03 0.32 -0.75 4.62 1.81 2jucA15 PHE 13 HB2 -0.46 0.18 -0.02 -0.04 3.15 2.81 2jucA15 PHE 13 HB3 -1.02 0.05 -0.01 -0.04 3.06 2.04 2jucA15 PHE 13 HD2 0.17 -0.02 -0.04 -0.04 7.28 7.34 2jucA15 PHE 13 HE2 0.14 -0.03 -0.00 -0.04 7.38 7.45 2jucA15 PHE 13 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.26 2jucA15 GLU 14 H -0.30 0.50 -0.46 -0.55 8.60 7.80 2jucA15 GLU 14 HA -0.11 0.04 0.52 -0.75 4.29 3.99 2jucA15 GLU 14 HB2 -0.14 0.18 0.21 -0.04 2.09 2.31 2jucA15 GLU 14 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 2jucA15 GLU 14 HG2 0.04 -0.05 0.03 -0.04 2.34 2.31 2jucA15 GLU 14 HG3 -0.04 0.21 0.07 -0.04 2.34 2.55 2jucA15 LEU 15 H -0.31 0.70 0.11 -0.55 8.37 8.33 2jucA15 LEU 15 HA 0.01 0.04 0.65 -0.75 4.35 4.29 2jucA15 LEU 15 HB2 -0.54 0.07 0.09 -0.04 1.64 1.22 2jucA15 LEU 15 HB3 -0.41 -0.08 0.08 -0.04 1.64 1.19 2jucA15 LEU 15 HG -0.39 0.40 -0.03 -0.04 1.64 1.57 2jucA15 LEU 15 HD13 -0.66 -0.04 -0.01 -0.04 0.93 0.18 2jucA15 LEU 15 HD23 -0.12 -0.05 -0.01 -0.04 0.89 0.67 2jucA15 PHE 16 H -0.40 0.32 -0.41 -0.55 8.34 7.29 2jucA15 PHE 16 HA -0.08 0.02 0.08 -0.75 4.62 3.88 2jucA15 PHE 16 HB2 -1.45 -0.08 0.29 -0.04 3.15 1.87 2jucA15 PHE 16 HB3 -0.72 -0.05 -0.05 -0.04 3.06 2.20 2jucA15 PHE 16 HD2 0.18 -0.00 -0.22 -0.04 7.28 7.20 2jucA15 PHE 16 HE2 0.42 -0.07 -0.13 -0.04 7.38 7.55 2jucA15 PHE 16 HZ 0.82 0.06 -0.03 -0.04 7.32 8.13 2jucA15 ASP 17 H -0.26 0.50 -0.19 -0.55 8.40 7.90 2jucA15 ASP 17 HA 0.46 0.07 0.87 -0.75 4.63 5.27 2jucA15 ASP 17 HB2 0.38 0.05 0.14 -0.04 2.71 3.25 2jucA15 ASP 17 HB3 0.13 0.07 0.15 -0.04 2.70 3.01 2jucA15 ARG 18 H 0.09 0.52 -0.12 -0.55 8.46 8.40 2jucA15 ARG 18 HA 0.07 0.02 0.43 -0.75 4.34 4.11 2jucA15 ARG 18 HB2 0.07 0.08 0.21 -0.04 1.90 2.22 2jucA15 ARG 18 HB3 0.25 0.05 0.21 -0.04 1.80 2.26 2jucA15 ARG 18 HG2 -0.10 0.00 -0.02 -0.04 1.67 1.51 2jucA15 ARG 18 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.70 2jucA15 ARG 18 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2jucA15 ARG 18 HD3 0.16 -0.02 0.00 -0.04 3.22 3.33 2jucA15 TYR 19 H 0.33 0.32 -0.52 -0.55 8.29 7.87 2jucA15 TYR 19 HA 0.02 0.16 0.79 -0.75 4.56 4.78 2jucA15 TYR 19 HB2 0.07 0.02 -0.03 -0.04 3.06 3.08 2jucA15 TYR 19 HB3 0.02 -0.05 0.07 -0.04 2.98 2.98 2jucA15 TYR 19 HD2 -0.03 0.10 -0.03 -0.04 7.15 7.15 2jucA15 TYR 19 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.71 2jucA15 LYS 20 H 0.20 0.33 -0.78 -0.55 8.42 7.61 2jucA15 LYS 20 HA 0.23 0.03 0.43 -0.75 4.32 4.26 2jucA15 LYS 20 HB2 0.11 -0.06 0.12 -0.04 1.87 1.99 2jucA15 LYS 20 HB3 0.10 0.05 0.02 -0.04 1.79 1.92 2jucA15 LYS 20 HG2 0.06 -0.02 -0.61 -0.04 1.46 0.85 2jucA15 LYS 20 HG3 0.08 0.01 0.10 -0.04 1.46 1.61 2jucA15 LYS 20 HD2 0.05 -0.04 0.00 -0.04 1.69 1.65 2jucA15 LYS 20 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 2jucA15 LYS 20 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 2jucA15 LYS 20 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 2jucA15 LEU 21 H 0.39 0.67 0.18 -0.55 8.37 9.06 2jucA15 LEU 21 HA 0.12 0.13 0.43 -0.75 4.35 4.27 2jucA15 LEU 21 HB2 0.50 0.01 -0.01 -0.04 1.64 2.09 2jucA15 LEU 21 HB3 0.10 -0.09 -0.14 -0.04 1.64 1.47 2jucA15 LEU 21 HG -0.08 -0.10 -0.05 -0.04 1.64 1.37 2jucA15 LEU 21 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.76 2jucA15 LEU 21 HD23 0.23 0.17 -0.19 -0.04 0.89 1.06 2jucA15 ASP 22 H 0.06 0.17 0.05 -0.55 8.40 8.14 2jucA15 ASP 22 HA 0.10 0.21 0.97 -0.75 4.63 5.16 2jucA15 ASP 22 HB2 0.05 -0.01 0.21 -0.04 2.71 2.92 2jucA15 ASP 22 HB3 0.09 -0.14 0.15 -0.04 2.70 2.76 2jucA15 LYS 23 H 0.04 0.39 -0.13 -0.55 8.42 8.17 2jucA15 LYS 23 HA 0.08 0.04 0.13 -0.75 4.32 3.82 2jucA15 LYS 23 HB2 -0.48 0.09 0.02 -0.04 1.87 1.46 2jucA15 LYS 23 HB3 -0.72 0.06 -0.05 -0.04 1.79 1.04 2jucA15 LYS 23 HG2 -1.24 -0.01 -0.12 -0.04 1.46 0.05 2jucA15 LYS 23 HG3 -0.68 0.04 -0.09 -0.04 1.46 0.70 2jucA15 LYS 23 HD2 0.29 -0.04 0.05 -0.04 1.69 1.95 2jucA15 LYS 23 HD3 0.15 0.03 0.10 -0.04 1.68 1.92 2jucA15 LYS 23 HE2 0.34 0.03 -0.16 -0.04 2.99 3.16 2jucA15 LYS 23 HE3 0.09 -0.08 -0.08 -0.04 2.99 2.88 2jucA15 PHE 24 H 0.24 0.00 -0.34 -0.55 8.34 7.69 2jucA15 PHE 24 HA -0.06 0.15 0.36 -0.75 4.62 4.32 2jucA15 PHE 24 HB2 -0.03 -0.05 -0.00 -0.04 3.15 3.03 2jucA15 PHE 24 HB3 -0.03 0.03 -0.02 -0.04 3.06 2.99 2jucA15 PHE 24 HD2 -0.09 -0.06 -0.01 -0.04 7.28 7.09 2jucA15 PHE 24 HE2 -0.13 0.01 -0.01 -0.04 7.38 7.21 2jucA15 PHE 24 HZ -0.13 0.07 0.03 -0.04 7.32 7.24 2jucA15 SER 25 H 0.17 0.04 -0.33 -0.55 8.46 7.80 2jucA15 SER 25 HA 0.11 0.06 0.21 -0.75 4.49 4.12 2jucA15 SER 25 HB2 0.08 -0.01 0.09 -0.04 3.95 4.07 2jucA15 SER 25 HB3 0.08 -0.01 0.20 -0.04 3.93 4.16 2jucA15 THR 26 H 0.11 0.28 0.09 -0.55 8.28 8.21 2jucA15 THR 26 HA 0.18 0.22 0.78 -0.75 4.39 4.82 2jucA15 THR 26 HB 0.03 -0.35 0.03 -0.04 4.32 3.99 2jucA15 THR 26 HG23 0.07 0.06 -0.02 -0.04 1.22 1.30 2jucA15 TRP 27 H 0.26 0.22 0.15 -0.55 7.97 8.06 2jucA15 TRP 27 HA -0.90 0.22 0.59 -0.75 4.62 3.78 2jucA15 TRP 27 HB2 -0.34 0.13 0.13 -0.04 3.23 3.11 2jucA15 TRP 27 HB3 -0.11 -0.04 0.21 -0.04 3.23 3.25 2jucA15 TRP 27 HD1 -0.05 0.03 -0.02 -0.04 7.22 7.14 2jucA15 TRP 27 HE1 0.01 0.06 -0.06 -0.04 10.20 10.17 2jucA15 TRP 27 HE3 -2.07 0.09 0.12 -0.04 7.59 5.69 2jucA15 TRP 27 HZ2 0.11 0.07 -0.06 -0.04 7.44 7.52 2jucA15 TRP 27 HZ3 -0.02 0.05 -0.02 -0.04 7.13 7.10 2jucA15 TRP 27 HH2 0.33 0.02 -0.45 -0.04 7.19 7.05 2jucA15 SER 28 H -0.04 0.16 0.04 -0.55 8.46 8.07 2jucA15 SER 28 HA -0.90 0.06 0.42 -0.75 4.49 3.31 2jucA15 SER 28 HB2 -0.22 -0.01 0.03 -0.04 3.95 3.70 2jucA15 SER 28 HB3 -0.28 0.10 0.05 -0.04 3.93 3.76 2jucA15 LEU 29 H -0.11 0.10 -0.15 -0.55 8.37 7.66 2jucA15 LEU 29 HA -0.11 0.11 0.43 -0.75 4.35 4.02 2jucA15 LEU 29 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.61 2jucA15 LEU 29 HB3 -0.05 0.04 -0.04 -0.04 1.64 1.55 2jucA15 LEU 29 HG -0.05 0.06 -0.03 -0.04 1.64 1.59 2jucA15 LEU 29 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 2jucA15 LEU 29 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2jucA15 GLN 30 H -0.28 -0.01 -0.91 -0.55 8.47 6.72 2jucA15 GLN 30 HA -0.20 0.18 0.74 -0.75 4.36 4.32 2jucA15 GLN 30 HB2 -0.48 0.29 0.16 -0.04 2.15 2.08 2jucA15 GLN 30 HB3 -0.34 -0.04 0.00 -0.04 2.02 1.60 2jucA15 GLN 30 HG2 -0.05 0.38 0.05 -0.04 2.40 2.73 2jucA15 GLN 30 HG3 -0.05 -0.06 -0.13 -0.04 2.39 2.11 2jucA15 GLN 30 HE21 0.03 0.18 0.09 -0.04 6.97 7.23 2jucA15 GLN 30 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2jucA15 SER 31 H -0.84 0.34 0.36 -0.55 8.46 7.78 2jucA15 SER 31 HA -0.78 0.08 0.47 -0.75 4.49 3.50 2jucA15 SER 31 HB2 -0.24 0.03 -0.03 -0.04 3.95 3.67 2jucA15 SER 31 HB3 -2.40 0.05 -0.01 -0.04 3.93 1.53 2jucA15 LYS 32 H -0.39 0.42 0.22 -0.55 8.42 8.12 2jucA15 LYS 32 HA -0.17 0.07 0.60 -0.75 4.32 4.06 2jucA15 LYS 32 HB2 -0.09 0.03 0.10 -0.04 1.87 1.87 2jucA15 LYS 32 HB3 -0.11 -0.09 0.07 -0.04 1.79 1.61 2jucA15 LYS 32 HG2 -0.18 0.33 -0.29 -0.04 1.46 1.28 2jucA15 LYS 32 HG3 -0.12 0.07 -0.26 -0.04 1.46 1.11 2jucA15 LYS 32 HD2 -0.07 -0.10 -0.13 -0.04 1.69 1.35 2jucA15 LYS 32 HD3 -0.07 -0.00 -0.13 -0.04 1.68 1.43 2jucA15 LYS 32 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.89 2jucA15 LYS 32 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.88 2jucA15 LYS 33 H -0.36 -0.00 -1.13 -0.55 8.42 6.38 2jucA15 LYS 33 HA -0.16 0.16 0.83 -0.75 4.32 4.39 2jucA15 LYS 33 HB2 -0.11 -0.05 0.06 -0.04 1.87 1.74 2jucA15 LYS 33 HB3 -0.18 0.24 -0.08 -0.04 1.79 1.73 2jucA15 LYS 33 HG2 -0.09 0.01 0.11 -0.04 1.46 1.46 2jucA15 LYS 33 HG3 -0.19 0.17 0.11 -0.04 1.46 1.51 2jucA15 LYS 33 HD2 -0.09 -0.08 -0.44 -0.04 1.69 1.04 2jucA15 LYS 33 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 2jucA15 LYS 33 HE2 0.07 0.10 -0.03 -0.04 2.99 3.09 2jucA15 LYS 33 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 2jucA15 ILE 34 H -0.44 0.87 0.34 -0.55 8.25 8.47 2jucA15 ILE 34 HA -0.29 0.06 0.45 -0.75 4.18 3.64 2jucA15 ILE 34 HB -0.38 -0.14 0.09 -0.04 1.89 1.42 2jucA15 ILE 34 HG12 -0.46 -0.03 -0.15 -0.04 1.49 0.81 2jucA15 ILE 34 HG13 -1.26 0.09 -0.31 -0.04 1.21 -0.31 2jucA15 ILE 34 HG23 -0.19 0.12 0.01 -0.04 0.93 0.82 2jucA15 ILE 34 HD13 0.39 -0.03 -0.20 -0.04 0.88 0.99 2jucA15 GLU 35 H -0.77 0.20 -0.67 -0.55 8.60 6.82 2jucA15 GLU 35 HA -1.43 -0.02 0.41 -0.75 4.29 2.50 2jucA15 GLU 35 HB2 -0.40 0.18 0.13 -0.04 2.09 1.97 2jucA15 GLU 35 HB3 -0.20 -0.15 0.02 -0.04 1.99 1.61 2jucA15 GLU 35 HG2 0.09 0.03 -0.21 -0.04 2.34 2.21 2jucA15 GLU 35 HG3 0.26 -0.06 -0.01 -0.04 2.34 2.50 2jucA15 ASN 36 H -0.13 0.18 -0.07 -0.55 8.53 7.95 2jucA15 ASN 36 HA 0.11 0.02 0.40 -0.75 4.76 4.54 2jucA15 ASN 36 HB2 -0.04 0.07 0.09 -0.04 2.88 2.96 2jucA15 ASN 36 HB3 0.02 0.00 -0.06 -0.04 2.79 2.70 2jucA15 ASN 36 HD21 0.04 -0.06 0.00 -0.04 7.03 6.97 2jucA15 ASN 36 HD22 0.04 -0.02 0.02 -0.04 7.74 7.73 2jucA15 ASP 37 H -0.12 0.03 -0.79 -0.55 8.40 6.97 2jucA15 ASP 37 HA 0.06 0.11 0.45 -0.75 4.63 4.49 2jucA15 ASP 37 HB2 -0.21 0.12 0.16 -0.04 2.71 2.74 2jucA15 ASP 37 HB3 -0.05 -0.09 0.12 -0.04 2.70 2.64 2jucA15 PRO 38 HA 0.27 0.13 0.53 -0.51 4.44 4.86 2jucA15 PRO 38 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 2jucA15 PRO 38 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 2jucA15 PRO 38 HG2 0.10 0.03 -0.02 -0.04 2.03 2.09 2jucA15 PRO 38 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 2jucA15 PRO 38 HD2 0.13 0.07 0.22 -0.04 3.68 4.05 2jucA15 PRO 38 HD3 0.08 0.19 0.17 -0.04 3.65 4.06 2jucA15 ASP 39 H -0.13 0.03 -0.72 -0.55 8.40 7.03 2jucA15 ASP 39 HA -0.44 0.08 0.34 -0.75 4.63 3.86 2jucA15 ASP 39 HB2 -0.77 0.01 0.06 -0.04 2.71 1.98 2jucA15 ASP 39 HB3 -0.43 0.08 0.10 -0.04 2.70 2.41 2jucA15 PHE 40 H -0.15 0.52 -0.05 -0.55 8.34 8.10 2jucA15 PHE 40 HA 0.05 -0.07 0.34 -0.75 4.62 4.19 2jucA15 PHE 40 HB2 -0.37 0.47 0.25 -0.04 3.15 3.45 2jucA15 PHE 40 HB3 -0.59 -0.00 -0.09 -0.04 3.06 2.34 2jucA15 PHE 40 HD2 -0.07 0.04 -0.01 -0.04 7.28 7.20 2jucA15 PHE 40 HE2 -0.06 -0.07 -0.04 -0.04 7.38 7.17 2jucA15 PHE 40 HZ -0.10 -0.13 -0.12 -0.04 7.32 6.93 2jucA15 TYR 41 H 0.07 0.19 -0.54 -0.55 8.29 7.46 2jucA15 TYR 41 HA 0.11 0.09 0.02 -0.75 4.56 4.03 2jucA15 TYR 41 HB2 0.04 0.04 0.03 -0.04 3.06 3.13 2jucA15 TYR 41 HB3 0.05 -0.05 0.09 -0.04 2.98 3.03 2jucA15 TYR 41 HD2 0.06 0.02 -0.01 -0.04 7.15 7.17 2jucA15 TYR 41 HE2 0.07 0.03 -0.03 -0.04 6.85 6.87 2jucA15 LYS 42 H 0.11 0.30 -0.87 -0.55 8.42 7.41 2jucA15 LYS 42 HA 0.11 0.10 0.69 -0.75 4.32 4.46 2jucA15 LYS 42 HB2 0.20 0.08 0.04 -0.04 1.87 2.16 2jucA15 LYS 42 HB3 0.14 -0.11 0.05 -0.04 1.79 1.83 2jucA15 LYS 42 HG2 -0.11 0.31 0.06 -0.04 1.46 1.68 2jucA15 LYS 42 HG3 -0.12 -0.09 0.01 -0.04 1.46 1.22 2jucA15 LYS 42 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 2jucA15 LYS 42 HD3 0.05 0.04 -0.04 -0.04 1.68 1.68 2jucA15 LYS 42 HE2 0.00 0.18 -0.06 -0.04 2.99 3.07 2jucA15 LYS 42 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2jucA15 ILE 43 H 0.43 0.52 -0.05 -0.55 8.25 8.60 2jucA15 ILE 43 HA 0.03 0.10 0.80 -0.75 4.18 4.35 2jucA15 ILE 43 HB -0.29 0.07 0.04 -0.04 1.89 1.66 2jucA15 ILE 43 HG12 -0.11 0.02 -0.06 -0.04 1.49 1.31 2jucA15 ILE 43 HG13 0.02 0.02 -0.37 -0.04 1.21 0.84 2jucA15 ILE 43 HG23 -0.15 -0.05 -0.11 -0.04 0.93 0.58 2jucA15 ILE 43 HD13 -0.63 -0.01 -0.17 -0.04 0.88 0.02 2jucA15 ARG 44 H 0.01 0.14 0.05 -0.55 8.46 8.11 2jucA15 ARG 44 HA 0.05 0.17 0.36 -0.75 4.34 4.16 2jucA15 ARG 44 HB2 0.02 0.01 0.02 -0.04 1.90 1.91 2jucA15 ARG 44 HB3 0.03 0.08 0.07 -0.04 1.80 1.95 2jucA15 ARG 44 HG2 -0.01 0.01 0.11 -0.04 1.67 1.74 2jucA15 ARG 44 HG3 -0.02 -0.08 0.03 -0.04 1.67 1.56 2jucA15 ARG 44 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2jucA15 ARG 44 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 2jucA15 ASP 45 H -0.05 0.05 -0.12 -0.55 8.40 7.73 2jucA15 ASP 45 HA -0.06 0.10 0.44 -0.75 4.63 4.36 2jucA15 ASP 45 HB2 -0.08 0.00 0.13 -0.04 2.71 2.72 2jucA15 ASP 45 HB3 -0.07 -0.08 0.00 -0.04 2.70 2.52 2jucA15 ASP 46 H -0.09 0.33 0.30 -0.55 8.40 8.39 2jucA15 ASP 46 HA -0.18 0.15 0.46 -0.75 4.63 4.31 2jucA15 ASP 46 HB2 -0.21 0.17 0.15 -0.04 2.71 2.78 2jucA15 ASP 46 HB3 -0.08 -0.01 0.09 -0.04 2.70 2.67 2jucA15 THR 47 H -0.08 0.11 -0.23 -0.55 8.28 7.53 2jucA15 THR 47 HA -0.10 0.13 0.39 -0.75 4.39 4.05 2jucA15 THR 47 HB -0.05 0.04 0.06 -0.04 4.32 4.32 2jucA15 THR 47 HG23 -0.06 -0.00 -0.12 -0.04 1.22 1.00 2jucA15 VAL 48 H -0.12 0.28 -0.69 -0.55 8.24 7.17 2jucA15 VAL 48 HA -0.11 0.20 0.86 -0.75 4.13 4.34 2jucA15 VAL 48 HB -0.16 0.19 0.05 -0.04 2.12 2.15 2jucA15 VAL 48 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.74 2jucA15 VAL 48 HG23 -0.08 -0.01 -0.09 -0.04 0.95 0.73 2jucA15 ARG 49 H -0.13 0.19 -0.09 -0.55 8.46 7.88 2jucA15 ARG 49 HA -0.22 0.06 0.32 -0.75 4.34 3.74 2jucA15 ARG 49 HB2 0.21 0.11 0.20 -0.04 1.90 2.38 2jucA15 ARG 49 HB3 0.76 -0.00 0.00 -0.04 1.80 2.52 2jucA15 ARG 49 HG2 -0.08 0.03 0.04 -0.04 1.67 1.63 2jucA15 ARG 49 HG3 -0.13 0.12 0.07 -0.04 1.67 1.68 2jucA15 ARG 49 HD2 -0.53 -0.11 0.06 -0.04 3.22 2.59 2jucA15 ARG 49 HD3 -0.18 -0.04 0.03 -0.04 3.22 2.99 2jucA15 GLU 50 H -0.53 0.33 -0.13 -0.55 8.60 7.72 2jucA15 GLU 50 HA -1.51 0.13 0.87 -0.75 4.29 3.03 2jucA15 GLU 50 HB2 -1.30 0.04 0.03 -0.04 2.09 0.82 2jucA15 GLU 50 HB3 -6.11 -0.01 0.09 -0.04 1.99 -4.08 2jucA15 GLU 50 HG2 -1.42 -0.01 -0.02 -0.04 2.34 0.86 2jucA15 GLU 50 HG3 -1.10 0.04 0.03 -0.04 2.34 1.27 2jucA15 SER 51 H -0.23 0.13 -0.53 -0.55 8.46 7.29 2jucA15 SER 51 HA -0.02 0.15 0.78 -0.75 4.49 4.65 2jucA15 SER 51 HB2 -0.06 0.15 0.12 -0.04 3.95 4.12 2jucA15 SER 51 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.96 2jucA15 LEU 52 H 0.16 0.27 -0.61 -0.55 8.37 7.65 2jucA15 LEU 52 HA 0.42 0.02 0.42 -0.75 4.35 4.46 2jucA15 LEU 52 HB2 0.72 0.34 0.33 -0.04 1.64 2.98 2jucA15 LEU 52 HB3 0.54 -0.09 0.11 -0.04 1.64 2.16 2jucA15 LEU 52 HG -0.06 0.16 0.21 -0.04 1.64 1.91 2jucA15 LEU 52 HD13 -0.85 -0.01 0.03 -0.04 0.93 0.06 2jucA15 LEU 52 HD23 -0.05 -0.09 -0.10 -0.04 0.89 0.61 2jucA15 PHE 53 H 0.77 0.00 -0.05 -0.55 8.34 8.50 2jucA15 PHE 53 HA 0.73 0.05 0.01 -0.75 4.62 4.66 2jucA15 PHE 53 HB2 0.25 0.06 0.05 -0.04 3.15 3.47 2jucA15 PHE 53 HB3 0.50 0.00 0.29 -0.04 3.06 3.81 2jucA15 PHE 53 HD2 -0.02 0.12 0.03 -0.04 7.28 7.37 2jucA15 PHE 53 HE2 -0.01 0.09 -0.13 -0.04 7.38 7.29 2jucA15 PHE 53 HZ 0.14 -0.05 -0.11 -0.04 7.32 7.27 2jucA15 GLU 54 H -0.10 0.10 -0.40 -0.55 8.60 7.65 2jucA15 GLU 54 HA -0.73 0.12 0.42 -0.75 4.29 3.34 2jucA15 GLU 54 HB2 -0.14 0.05 -0.11 -0.04 2.09 1.85 2jucA15 GLU 54 HB3 -0.25 0.02 0.02 -0.04 1.99 1.73 2jucA15 GLU 54 HG2 -0.18 0.02 0.07 -0.04 2.34 2.21 2jucA15 GLU 54 HG3 0.01 -0.15 -0.23 -0.04 2.34 1.93 2jucA15 GLU 55 H -0.07 0.27 -0.45 -0.55 8.60 7.81 2jucA15 GLU 55 HA -0.15 0.11 0.22 -0.75 4.29 3.72 2jucA15 GLU 55 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 2jucA15 GLU 55 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.87 2jucA15 GLU 55 HG2 0.02 0.14 0.04 -0.04 2.34 2.50 2jucA15 GLU 55 HG3 0.09 -0.07 0.02 -0.04 2.34 2.34 2jucA15 TRP 56 H -0.51 0.42 -0.01 -0.55 7.97 7.33 2jucA15 TRP 56 HA -0.64 0.04 0.17 -0.75 4.62 3.44 2jucA15 TRP 56 HB2 -2.39 -0.09 0.05 -0.04 3.23 0.76 2jucA15 TRP 56 HB3 -0.36 0.02 0.01 -0.04 3.23 2.86 2jucA15 TRP 56 HD1 0.10 -0.00 -0.03 -0.04 7.22 7.25 2jucA15 TRP 56 HE1 0.14 0.01 -0.05 -0.04 10.20 10.26 2jucA15 TRP 56 HE3 0.39 -0.03 -0.10 -0.04 7.59 7.81 2jucA15 TRP 56 HZ2 0.17 0.03 -0.24 -0.04 7.44 7.37 2jucA15 TRP 56 HZ3 0.14 -0.05 -0.11 -0.04 7.13 7.07 2jucA15 TRP 56 HH2 0.17 0.08 -0.18 -0.04 7.19 7.22 2jucA15 CYS 57 H -0.35 0.15 -0.98 -0.55 8.50 6.77 2jucA15 CYS 57 HA -0.91 -0.05 0.24 -0.75 4.58 3.11 2jucA15 CYS 57 HB2 -0.61 0.19 0.05 -0.04 2.97 2.57 2jucA15 CYS 57 HB3 -0.58 0.19 0.07 -0.04 2.97 2.61 2jucA15 GLY 58 H -0.36 0.38 -0.16 -0.55 8.43 7.74 2jucA15 GLY 58 HA2 -0.14 0.17 0.85 -0.51 4.01 4.38 2jucA15 GLY 58 HA3 -0.16 -0.03 0.35 -0.51 4.01 3.65 2jucA15 GLU 59 H -0.23 0.32 -0.68 -0.55 8.60 7.47 2jucA15 GLU 59 HA -0.07 0.14 0.36 -0.75 4.29 3.96 2jucA15 GLU 59 HB2 -0.19 0.26 -0.04 -0.04 2.09 2.08 2jucA15 GLU 59 HB3 -0.07 0.02 0.00 -0.04 1.99 1.90 2jucA15 GLU 59 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2jucA15 GLU 59 HG3 -0.03 -0.00 -0.13 -0.04 2.34 2.15