============================================================================= 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. HIS 7 0.900 -2.281 6.677 -3.645 -99.200 -91.000 TRP 10 1.040 -1.113 -4.101 -0.436 -99.200 -91.000 TRP6 10 1.020 -0.424 -6.342 0.062 -99.200 -91.000 TRP 14 1.040 -12.113 -18.557 -2.001 -99.200 -91.000 TRP6 14 1.020 -12.911 -18.819 0.243 -99.200 -91.000 TYR 22 0.840 -5.423 -14.246 -1.526 -99.200 -91.000 TYR 23 0.840 -6.022 -8.712 3.293 -99.200 -91.000 PHE 24 1.000 -2.298 -10.847 -6.824 -99.200 -91.000 PHE 27 1.000 2.437 -0.558 -8.001 -99.200 -91.000 TRP 33 1.040 -1.374 -16.233 3.560 -99.200 -91.000 TRP6 33 1.020 -2.758 -17.198 1.860 -99.200 -91.000 HIS 41 0.900 4.858 4.906 -0.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx8A19 LEU 1 H 0.08 0.00 0.06 -0.55 8.37 7.96 2jx8A19 LEU 1 HA 0.04 -0.03 0.21 -0.75 4.35 3.82 2jx8A19 LEU 1 HB2 0.09 0.01 0.01 -0.04 1.64 1.71 2jx8A19 LEU 1 HB3 0.09 -0.06 -0.11 -0.04 1.64 1.52 2jx8A19 LEU 1 HG 0.17 0.02 0.01 -0.04 1.64 1.80 2jx8A19 LEU 1 HD13 0.14 0.03 -0.06 -0.04 0.93 1.00 2jx8A19 LEU 1 HD23 0.17 -0.03 -0.13 -0.04 0.89 0.87 2jx8A19 PRO 2 HA 0.02 0.19 0.47 -0.51 4.44 4.61 2jx8A19 PRO 2 HB2 0.00 -0.10 0.09 -0.04 2.28 2.23 2jx8A19 PRO 2 HB3 0.00 0.13 0.13 -0.04 2.02 2.24 2jx8A19 PRO 2 HG2 -0.02 -0.11 0.04 -0.04 2.03 1.90 2jx8A19 PRO 2 HG3 -0.03 0.15 0.07 -0.04 2.03 2.18 2jx8A19 PRO 2 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 2jx8A19 PRO 2 HD3 -0.01 0.21 0.15 -0.04 3.65 3.96 2jx8A19 GLU 3 H 0.03 0.21 0.17 -0.55 8.60 8.46 2jx8A19 GLU 3 HA 0.07 0.10 0.34 -0.75 4.29 4.04 2jx8A19 GLU 3 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 2jx8A19 GLU 3 HB3 0.07 0.07 -0.04 -0.04 1.99 2.05 2jx8A19 GLU 3 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 2jx8A19 GLU 3 HG3 0.06 0.03 0.07 -0.04 2.34 2.46 2jx8A19 GLU 4 H 0.02 0.02 -0.47 -0.55 8.60 7.63 2jx8A19 GLU 4 HA 0.02 0.11 0.31 -0.75 4.29 3.98 2jx8A19 GLU 4 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.96 2jx8A19 GLU 4 HB3 -0.02 0.05 -0.13 -0.04 1.99 1.86 2jx8A19 GLU 4 HG2 -0.02 0.09 -0.03 -0.04 2.34 2.34 2jx8A19 GLU 4 HG3 -0.00 -0.09 -0.01 -0.04 2.34 2.20 2jx8A19 LEU 5 H 0.03 0.24 -0.26 -0.55 8.37 7.84 2jx8A19 LEU 5 HA 0.12 0.08 0.46 -0.75 4.35 4.26 2jx8A19 LEU 5 HB2 0.04 0.09 0.02 -0.04 1.64 1.75 2jx8A19 LEU 5 HB3 0.08 -0.06 -0.06 -0.04 1.64 1.56 2jx8A19 LEU 5 HG -0.09 -0.05 -0.09 -0.04 1.64 1.36 2jx8A19 LEU 5 HD13 -0.22 0.02 -0.04 -0.04 0.93 0.64 2jx8A19 LEU 5 HD23 -0.31 -0.01 -0.29 -0.04 0.89 0.25 2jx8A19 VAL 6 H 0.09 0.48 -0.17 -0.55 8.24 8.09 2jx8A19 VAL 6 HA 0.08 0.06 0.33 -0.75 4.13 3.84 2jx8A19 VAL 6 HB 0.07 -0.01 0.06 -0.04 2.12 2.20 2jx8A19 VAL 6 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 2jx8A19 VAL 6 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 2jx8A19 HIS 7 H 0.17 0.39 -0.51 -0.55 8.41 7.92 2jx8A19 HIS 7 HA -0.05 0.02 0.35 -0.75 4.63 4.20 2jx8A19 HIS 7 HB2 0.01 0.21 0.13 -0.04 3.26 3.57 2jx8A19 HIS 7 HB3 0.00 0.00 -0.03 -0.04 3.20 3.13 2jx8A19 HIS 7 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2jx8A19 HIS 7 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 2jx8A19 ALA 8 H 0.14 0.21 -0.20 -0.55 8.40 8.00 2jx8A19 ALA 8 HA -0.20 0.03 0.42 -0.75 4.34 3.84 2jx8A19 ALA 8 HB3 0.20 -0.01 0.10 -0.04 1.41 1.67 2jx8A19 GLY 9 H 0.04 0.33 -0.01 -0.55 8.43 8.24 2jx8A19 GLY 9 HA2 -0.09 0.15 0.22 -0.51 4.01 3.79 2jx8A19 GLY 9 HA3 -0.19 0.09 0.86 -0.51 4.01 4.26 2jx8A19 TRP 10 H 0.22 0.23 0.11 -0.55 7.97 7.98 2jx8A19 TRP 10 HA -0.05 0.07 0.55 -0.75 4.62 4.45 2jx8A19 TRP 10 HB2 -0.00 0.02 -0.03 -0.04 3.23 3.18 2jx8A19 TRP 10 HB3 0.06 -0.03 -0.10 -0.04 3.23 3.12 2jx8A19 TRP 10 HD1 -0.05 0.08 0.04 -0.04 7.22 7.25 2jx8A19 TRP 10 HE1 -0.05 0.06 -0.04 -0.04 10.20 10.13 2jx8A19 TRP 10 HE3 0.06 -0.06 -0.26 -0.04 7.59 7.28 2jx8A19 TRP 10 HZ2 -0.05 0.04 -0.02 -0.04 7.44 7.37 2jx8A19 TRP 10 HZ3 -0.00 -0.02 -0.26 -0.04 7.13 6.81 2jx8A19 TRP 10 HH2 -0.06 0.00 -0.07 -0.04 7.19 7.02 2jx8A19 GLU 11 H 0.30 0.09 0.02 -0.55 8.60 8.47 2jx8A19 GLU 11 HA 0.11 0.07 0.59 -0.75 4.29 4.31 2jx8A19 GLU 11 HB2 0.06 0.04 -0.05 -0.04 2.09 2.10 2jx8A19 GLU 11 HB3 0.07 0.14 -0.18 -0.04 1.99 1.98 2jx8A19 GLU 11 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 2jx8A19 GLU 11 HG3 0.15 -0.19 0.25 -0.04 2.34 2.50 2jx8A19 LYS 12 H 0.00 0.13 0.13 -0.55 8.42 8.12 2jx8A19 LYS 12 HA -0.49 0.27 0.75 -0.75 4.32 4.10 2jx8A19 LYS 12 HB2 -0.16 -0.10 0.15 -0.04 1.87 1.72 2jx8A19 LYS 12 HB3 -0.12 0.00 0.13 -0.04 1.79 1.76 2jx8A19 LYS 12 HG2 -0.32 0.02 0.06 -0.04 1.46 1.17 2jx8A19 LYS 12 HG3 -1.17 0.15 0.10 -0.04 1.46 0.50 2jx8A19 LYS 12 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.43 2jx8A19 LYS 12 HD3 -0.08 -0.07 0.02 -0.04 1.68 1.51 2jx8A19 LYS 12 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 2jx8A19 LYS 12 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2jx8A19 CYS 13 H -0.54 0.20 0.15 -0.55 8.50 7.77 2jx8A19 CYS 13 HA 0.01 0.21 0.73 -0.75 4.58 4.78 2jx8A19 CYS 13 HB2 -0.31 -0.01 -0.12 -0.04 2.97 2.49 2jx8A19 CYS 13 HB3 0.06 -0.08 0.03 -0.04 2.97 2.94 2jx8A19 TRP 14 H 0.30 0.19 0.05 -0.55 7.97 7.97 2jx8A19 TRP 14 HA 0.23 0.19 0.83 -0.75 4.62 5.12 2jx8A19 TRP 14 HB2 0.06 0.01 -0.14 -0.04 3.23 3.12 2jx8A19 TRP 14 HB3 0.07 -0.03 0.11 -0.04 3.23 3.33 2jx8A19 TRP 14 HD1 0.06 -0.10 -0.27 -0.04 7.22 6.86 2jx8A19 TRP 14 HE1 0.04 -0.01 -0.16 -0.04 10.20 10.02 2jx8A19 TRP 14 HE3 0.07 -0.02 -0.17 -0.04 7.59 7.43 2jx8A19 TRP 14 HZ2 0.03 0.02 -0.19 -0.04 7.44 7.26 2jx8A19 TRP 14 HZ3 0.05 -0.00 -0.02 -0.04 7.13 7.11 2jx8A19 TRP 14 HH2 0.03 0.05 -0.07 -0.04 7.19 7.16 2jx8A19 SER 15 H 0.01 0.47 0.18 -0.55 8.46 8.58 2jx8A19 SER 15 HA -0.02 0.04 0.51 -0.75 4.49 4.26 2jx8A19 SER 15 HB2 -1.14 0.06 0.03 -0.04 3.95 2.86 2jx8A19 SER 15 HB3 -0.26 0.13 0.13 -0.04 3.93 3.90 2jx8A19 ARG 16 H 0.02 0.17 0.22 -0.55 8.46 8.32 2jx8A19 ARG 16 HA 0.18 0.15 0.48 -0.75 4.34 4.39 2jx8A19 ARG 16 HB2 0.06 -0.04 0.12 -0.04 1.90 2.00 2jx8A19 ARG 16 HB3 0.11 0.05 0.06 -0.04 1.80 1.98 2jx8A19 ARG 16 HG2 0.27 0.04 0.01 -0.04 1.67 1.95 2jx8A19 ARG 16 HG3 0.20 0.03 0.11 -0.04 1.67 1.96 2jx8A19 ARG 16 HD2 0.10 0.02 0.04 -0.04 3.22 3.33 2jx8A19 ARG 16 HD3 0.07 -0.02 0.04 -0.04 3.22 3.27 2jx8A19 ARG 17 H -0.03 0.01 -0.06 -0.55 8.46 7.82 2jx8A19 ARG 17 HA -0.01 0.13 0.45 -0.75 4.34 4.15 2jx8A19 ARG 17 HB2 -0.02 -0.09 0.14 -0.04 1.90 1.89 2jx8A19 ARG 17 HB3 -0.01 0.08 -0.05 -0.04 1.80 1.78 2jx8A19 ARG 17 HG2 -0.01 0.05 0.02 -0.04 1.67 1.69 2jx8A19 ARG 17 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 2jx8A19 ARG 17 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.16 2jx8A19 ARG 17 HD3 0.01 0.03 0.00 -0.04 3.22 3.23 2jx8A19 GLU 18 H -0.09 -0.02 -0.19 -0.55 8.60 7.75 2jx8A19 GLU 18 HA -0.22 0.12 0.44 -0.75 4.29 3.87 2jx8A19 GLU 18 HB2 -0.05 -0.12 0.04 -0.04 2.09 1.92 2jx8A19 GLU 18 HB3 -0.35 0.07 -0.13 -0.04 1.99 1.54 2jx8A19 GLU 18 HG2 -0.44 -0.04 -0.04 -0.04 2.34 1.77 2jx8A19 GLU 18 HG3 -2.03 0.02 -0.03 -0.04 2.34 0.26 2jx8A19 ASN 19 H -0.20 -0.02 -0.76 -0.55 8.53 7.01 2jx8A19 ASN 19 HA -0.06 -0.00 0.27 -0.75 4.76 4.21 2jx8A19 ASN 19 HB2 -0.01 0.03 -0.22 -0.04 2.88 2.64 2jx8A19 ASN 19 HB3 -0.09 0.26 -0.01 -0.04 2.79 2.91 2jx8A19 ASN 19 HD21 0.22 -0.07 0.08 -0.04 7.03 7.21 2jx8A19 ASN 19 HD22 0.04 0.06 0.29 -0.04 7.74 8.09 2jx8A19 ARG 20 H -1.01 0.31 -0.03 -0.55 8.46 7.19 2jx8A19 ARG 20 HA -1.69 0.04 0.42 -0.75 4.34 2.36 2jx8A19 ARG 20 HB2 -0.20 0.01 0.13 -0.04 1.90 1.80 2jx8A19 ARG 20 HB3 -0.30 0.23 -0.12 -0.04 1.80 1.57 2jx8A19 ARG 20 HG2 -0.33 0.25 -0.40 -0.04 1.67 1.15 2jx8A19 ARG 20 HG3 -0.27 -0.20 -0.29 -0.04 1.67 0.86 2jx8A19 ARG 20 HD2 0.10 0.33 -0.05 -0.04 3.22 3.56 2jx8A19 ARG 20 HD3 -0.15 -0.03 -0.02 -0.04 3.22 2.97 2jx8A19 PRO 21 HA 0.22 0.21 0.90 -0.51 4.44 5.26 2jx8A19 PRO 21 HB2 0.09 0.01 0.06 -0.04 2.28 2.40 2jx8A19 PRO 21 HB3 0.33 -0.00 0.06 -0.04 2.02 2.37 2jx8A19 PRO 21 HG2 0.15 0.03 0.06 -0.04 2.03 2.22 2jx8A19 PRO 21 HG3 0.32 0.02 0.06 -0.04 2.03 2.40 2jx8A19 PRO 21 HD2 0.01 0.14 0.23 -0.04 3.68 4.01 2jx8A19 PRO 21 HD3 0.03 0.13 0.23 -0.04 3.65 4.00 2jx8A19 TYR 22 H -0.07 0.37 0.26 -0.55 8.29 8.29 2jx8A19 TYR 22 HA 0.15 0.13 0.32 -0.75 4.56 4.41 2jx8A19 TYR 22 HB2 -0.14 0.28 0.28 -0.04 3.06 3.44 2jx8A19 TYR 22 HB3 0.48 0.19 -0.30 -0.04 2.98 3.31 2jx8A19 TYR 22 HD2 -0.22 0.10 -0.11 -0.04 7.15 6.88 2jx8A19 TYR 22 HE2 -0.03 -0.02 -0.38 -0.04 6.85 6.38 2jx8A19 TYR 23 H 0.25 0.46 -0.11 -0.55 8.29 8.35 2jx8A19 TYR 23 HA -0.10 0.21 0.77 -0.75 4.56 4.69 2jx8A19 TYR 23 HB2 0.12 -0.11 -0.12 -0.04 3.06 2.92 2jx8A19 TYR 23 HB3 0.35 -0.03 -0.15 -0.04 2.98 3.11 2jx8A19 TYR 23 HD2 0.05 -0.09 -0.45 -0.04 7.15 6.62 2jx8A19 TYR 23 HE2 0.02 0.07 -0.17 -0.04 6.85 6.72 2jx8A19 PHE 24 H 0.10 0.55 0.17 -0.55 8.34 8.60 2jx8A19 PHE 24 HA 0.01 0.33 1.00 -0.75 4.62 5.21 2jx8A19 PHE 24 HB2 0.04 -0.02 -0.10 -0.04 3.15 3.02 2jx8A19 PHE 24 HB3 -0.13 0.03 0.12 -0.04 3.06 3.04 2jx8A19 PHE 24 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 2jx8A19 PHE 24 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.25 2jx8A19 PHE 24 HZ -0.04 0.00 -0.07 -0.04 7.32 7.18 2jx8A19 ASN 25 H -0.73 0.41 -0.03 -0.55 8.53 7.63 2jx8A19 ASN 25 HA -0.99 0.24 0.58 -0.75 4.76 3.84 2jx8A19 ASN 25 HB2 -2.21 0.02 0.03 -0.04 2.88 0.68 2jx8A19 ASN 25 HB3 -0.86 -0.30 0.19 -0.04 2.79 1.78 2jx8A19 ASN 25 HD21 -2.04 0.03 -0.50 -0.04 7.03 4.47 2jx8A19 ASN 25 HD22 -1.03 0.04 -0.45 -0.04 7.74 6.26 2jx8A19 ARG 26 H -0.45 0.62 0.36 -0.55 8.46 8.43 2jx8A19 ARG 26 HA -0.49 0.05 0.38 -0.75 4.34 3.53 2jx8A19 ARG 26 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 2jx8A19 ARG 26 HB3 -0.05 0.03 0.12 -0.04 1.80 1.87 2jx8A19 ARG 26 HG2 -0.10 0.19 0.16 -0.04 1.67 1.89 2jx8A19 ARG 26 HG3 0.03 0.02 -0.31 -0.04 1.67 1.37 2jx8A19 ARG 26 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.18 2jx8A19 ARG 26 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 2jx8A19 PHE 27 H -0.26 -0.02 -0.56 -0.55 8.34 6.94 2jx8A19 PHE 27 HA -0.16 0.17 0.64 -0.75 4.62 4.52 2jx8A19 PHE 27 HB2 -0.26 0.05 0.12 -0.04 3.15 3.01 2jx8A19 PHE 27 HB3 -0.24 -0.12 0.03 -0.04 3.06 2.69 2jx8A19 PHE 27 HD2 -0.08 -0.08 0.00 -0.04 7.28 7.08 2jx8A19 PHE 27 HE2 -0.02 -0.06 0.03 -0.04 7.38 7.29 2jx8A19 PHE 27 HZ -0.02 -0.05 0.04 -0.04 7.32 7.25 2jx8A19 THR 28 H -0.24 0.00 -0.02 -0.55 8.28 7.46 2jx8A19 THR 28 HA -0.14 0.26 0.79 -0.75 4.39 4.53 2jx8A19 THR 28 HB -0.04 0.03 -0.01 -0.04 4.32 4.26 2jx8A19 THR 28 HG23 -0.24 -0.02 0.00 -0.04 1.22 0.91 2jx8A19 ASN 29 H -0.34 0.20 -0.31 -0.55 8.53 7.53 2jx8A19 ASN 29 HA -0.36 0.05 0.27 -0.75 4.76 3.96 2jx8A19 ASN 29 HB2 -0.05 -0.01 -0.22 -0.04 2.88 2.56 2jx8A19 ASN 29 HB3 -0.06 0.25 -0.09 -0.04 2.79 2.85 2jx8A19 ASN 29 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 2jx8A19 ASN 29 HD22 0.07 -0.05 0.02 -0.04 7.74 7.74 2jx8A19 GLN 30 H -0.40 -0.12 -0.49 -0.55 8.47 6.91 2jx8A19 GLN 30 HA -0.07 0.11 0.36 -0.75 4.36 4.01 2jx8A19 GLN 30 HB2 -0.42 -0.07 0.07 -0.04 2.15 1.68 2jx8A19 GLN 30 HB3 -0.26 -0.08 -0.07 -0.04 2.02 1.57 2jx8A19 GLN 30 HG2 0.09 -0.02 0.02 -0.04 2.40 2.45 2jx8A19 GLN 30 HG3 -0.02 0.11 0.02 -0.04 2.39 2.46 2jx8A19 GLN 30 HE21 0.22 0.01 -0.01 -0.04 6.97 7.14 2jx8A19 GLN 30 HE22 0.26 0.01 -0.00 -0.04 7.69 7.91 2jx8A19 SER 31 H 0.02 0.14 0.07 -0.55 8.46 8.15 2jx8A19 SER 31 HA 0.17 0.24 0.96 -0.75 4.49 5.11 2jx8A19 SER 31 HB2 -0.22 -0.00 0.15 -0.04 3.95 3.84 2jx8A19 SER 31 HB3 0.15 0.07 -0.02 -0.04 3.93 4.09 2jx8A19 LEU 32 H 0.25 0.32 0.14 -0.55 8.37 8.53 2jx8A19 LEU 32 HA -0.19 0.17 0.68 -0.75 4.35 4.26 2jx8A19 LEU 32 HB2 0.16 0.01 0.07 -0.04 1.64 1.84 2jx8A19 LEU 32 HB3 -0.00 -0.09 0.22 -0.04 1.64 1.73 2jx8A19 LEU 32 HG 0.57 -0.08 -0.07 -0.04 1.64 2.03 2jx8A19 LEU 32 HD13 -0.23 0.02 0.01 -0.04 0.93 0.68 2jx8A19 LEU 32 HD23 0.11 0.03 -0.10 -0.04 0.89 0.89 2jx8A19 TRP 33 H 0.16 0.10 0.21 -0.55 7.97 7.88 2jx8A19 TRP 33 HA 0.32 0.15 0.85 -0.75 4.62 5.18 2jx8A19 TRP 33 HB2 0.08 -0.02 0.03 -0.04 3.23 3.28 2jx8A19 TRP 33 HB3 0.09 0.06 0.14 -0.04 3.23 3.48 2jx8A19 TRP 33 HD1 0.06 -0.03 -0.06 -0.04 7.22 7.14 2jx8A19 TRP 33 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.15 2jx8A19 TRP 33 HE3 0.07 0.08 0.07 -0.04 7.59 7.77 2jx8A19 TRP 33 HZ2 -0.09 -0.02 -0.03 -0.04 7.44 7.26 2jx8A19 TRP 33 HZ3 -0.46 -0.04 -0.12 -0.04 7.13 6.47 2jx8A19 TRP 33 HH2 -0.35 -0.14 -0.03 -0.04 7.19 6.63 2jx8A19 GLU 34 H 0.13 0.01 0.12 -0.55 8.60 8.32 2jx8A19 GLU 34 HA 0.30 0.14 0.63 -0.75 4.29 4.61 2jx8A19 GLU 34 HB2 0.10 -0.11 -0.22 -0.04 2.09 1.81 2jx8A19 GLU 34 HB3 -0.08 0.12 -0.09 -0.04 1.99 1.90 2jx8A19 GLU 34 HG2 0.16 0.09 0.19 -0.04 2.34 2.74 2jx8A19 GLU 34 HG3 0.10 -0.00 -0.04 -0.04 2.34 2.35 2jx8A19 MET 35 H -0.34 0.12 0.07 -0.55 8.47 7.77 2jx8A19 MET 35 HA -1.64 -0.03 0.32 -0.75 4.52 2.42 2jx8A19 MET 35 HB2 -0.19 -0.04 0.17 -0.04 2.15 2.05 2jx8A19 MET 35 HB3 -0.28 0.11 0.02 -0.04 2.03 1.84 2jx8A19 MET 35 HG2 -0.08 -0.03 0.06 -0.04 2.63 2.54 2jx8A19 MET 35 HG3 0.14 -0.00 0.05 -0.04 2.56 2.71 2jx8A19 MET 35 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2jx8A19 PRO 36 HA -0.51 0.13 0.50 -0.51 4.44 4.05 2jx8A19 PRO 36 HB2 -0.98 0.10 0.12 -0.04 2.28 1.48 2jx8A19 PRO 36 HB3 -1.34 -0.00 0.12 -0.04 2.02 0.75 2jx8A19 PRO 36 HG2 -1.46 0.03 -0.05 -0.04 2.03 0.50 2jx8A19 PRO 36 HG3 -3.11 -0.04 -0.01 -0.04 2.03 -1.16 2jx8A19 PRO 36 HD2 -0.68 0.04 0.13 -0.04 3.68 3.13 2jx8A19 PRO 36 HD3 -1.19 0.09 0.09 -0.04 3.65 2.60 2jx8A19 VAL 37 H -0.32 0.12 0.17 -0.55 8.24 7.65 2jx8A19 VAL 37 HA -0.19 0.21 0.86 -0.75 4.13 4.26 2jx8A19 VAL 37 HB -0.13 -0.02 0.01 -0.04 2.12 1.95 2jx8A19 VAL 37 HG13 -0.09 0.01 0.04 -0.04 0.97 0.88 2jx8A19 VAL 37 HG23 -0.15 0.00 -0.26 -0.04 0.95 0.51 2jx8A19 LEU 38 H -0.10 0.26 0.16 -0.55 8.37 8.14 2jx8A19 LEU 38 HA -0.09 0.06 0.44 -0.75 4.35 4.00 2jx8A19 LEU 38 HB2 -0.10 0.13 -0.61 -0.04 1.64 1.03 2jx8A19 LEU 38 HB3 -0.06 -0.09 -0.26 -0.04 1.64 1.20 2jx8A19 LEU 38 HG -0.09 -0.02 0.14 -0.04 1.64 1.63 2jx8A19 LEU 38 HD13 0.10 0.01 -0.02 -0.04 0.93 0.98 2jx8A19 LEU 38 HD23 0.00 0.06 -0.10 -0.04 0.89 0.80 2jx8A19 GLY 39 H -0.09 0.28 0.03 -0.55 8.43 8.11 2jx8A19 GLY 39 HA2 -0.03 0.03 0.41 -0.51 4.01 3.91 2jx8A19 GLY 39 HA3 -0.04 0.03 0.45 -0.51 4.01 3.94 2jx8A19 GLN 40 H -0.05 0.04 0.08 -0.55 8.47 8.00 2jx8A19 GLN 40 HA 0.01 0.14 0.50 -0.75 4.36 4.25 2jx8A19 GLN 40 HB2 -0.04 -0.03 0.04 -0.04 2.15 2.08 2jx8A19 GLN 40 HB3 -0.01 0.01 0.12 -0.04 2.02 2.11 2jx8A19 GLN 40 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.39 2jx8A19 GLN 40 HG3 -0.03 -0.05 0.04 -0.04 2.39 2.31 2jx8A19 GLN 40 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 2jx8A19 GLN 40 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 2jx8A19 HIS 41 H 0.06 0.21 0.15 -0.55 8.41 8.28 2jx8A19 HIS 41 HA 0.00 0.02 0.58 -0.75 4.63 4.47 2jx8A19 HIS 41 HB2 -0.02 -0.04 -0.34 -0.04 3.26 2.82 2jx8A19 HIS 41 HB3 -0.01 0.10 -0.04 -0.04 3.20 3.21 2jx8A19 HIS 41 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.82 2jx8A19 HIS 41 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 2jx8A19 ASP 42 H 0.14 0.08 0.10 -0.55 8.40 8.17 2jx8A19 ASP 42 HA 0.05 0.11 0.55 -0.75 4.63 4.59 2jx8A19 ASP 42 HB2 0.08 0.00 -0.01 -0.04 2.71 2.74 2jx8A19 ASP 42 HB3 0.04 0.03 0.08 -0.04 2.70 2.82 2jx8A19 VAL 43 H 0.04 0.14 0.11 -0.55 8.24 7.97 2jx8A19 VAL 43 HA 0.03 0.11 0.85 -0.75 4.13 4.37 2jx8A19 VAL 43 HB 0.02 0.00 0.17 -0.04 2.12 2.27 2jx8A19 VAL 43 HG13 0.01 0.06 -0.08 -0.04 0.97 0.92 2jx8A19 VAL 43 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.85 2jx8A19 ILE 44 H 0.03 0.11 0.09 -0.55 8.25 7.93 2jx8A19 ILE 44 HA 0.03 -0.06 0.36 -0.75 4.18 3.76 2jx8A19 ILE 44 HB 0.03 -0.01 0.03 -0.04 1.89 1.89 2jx8A19 ILE 44 HG12 0.01 0.01 0.07 -0.04 1.49 1.54 2jx8A19 ILE 44 HG13 0.01 0.01 0.13 -0.04 1.21 1.32 2jx8A19 ILE 44 HG23 0.04 0.00 0.03 -0.04 0.93 0.97 2jx8A19 ILE 44 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2jx8A19 SER 45 H 0.02 0.00 0.14 -0.55 8.46 8.08 2jx8A19 SER 45 HA 0.01 -0.04 0.34 -0.75 4.49 4.05 2jx8A19 SER 45 HB2 0.01 0.06 -0.72 -0.04 3.95 3.26 2jx8A19 SER 45 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2jx8A19 ASP 46 H 0.01 0.03 0.12 -0.55 8.40 8.01 2jx8A19 ASP 46 HA 0.01 -0.03 0.34 -0.75 4.63 4.19 2jx8A19 ASP 46 HB2 0.01 0.37 -0.38 -0.04 2.71 2.66 2jx8A19 ASP 46 HB3 0.01 -0.06 0.19 -0.04 2.70 2.79 2jx8A19 PRO 47 HA 0.01 0.19 0.20 -0.51 4.44 4.32 2jx8A19 PRO 47 HB2 0.01 0.03 0.04 -0.04 2.28 2.31 2jx8A19 PRO 47 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2jx8A19 PRO 47 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 2jx8A19 PRO 47 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 2jx8A19 PRO 47 HD2 0.01 0.08 0.13 -0.04 3.68 3.85 2jx8A19 PRO 47 HD3 0.01 -0.02 -0.03 -0.04 3.65 3.57