============================================================================= 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 -2.772 6.387 -3.973 -99.200 -91.000 TRP 10 1.040 -1.046 -3.988 -0.553 -99.200 -91.000 TRP6 10 1.020 -0.262 -6.196 -0.051 -99.200 -91.000 TRP 14 1.040 -12.218 -18.272 -1.719 -99.200 -91.000 TRP6 14 1.020 -12.903 -18.514 0.565 -99.200 -91.000 TYR 22 0.840 -5.405 -14.167 -1.605 -99.200 -91.000 TYR 23 0.840 -5.872 -8.520 3.280 -99.200 -91.000 PHE 24 1.000 -2.303 -10.543 -6.896 -99.200 -91.000 PHE 27 1.000 2.649 -0.406 -7.967 -99.200 -91.000 TRP 33 1.040 -1.261 -16.209 3.418 -99.200 -91.000 TRP6 33 1.020 -2.685 -17.140 1.732 -99.200 -91.000 HIS 41 0.900 5.404 8.848 6.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx8A10 LEU 1 H 0.07 0.00 -0.01 -0.55 8.37 7.88 2jx8A10 LEU 1 HA 0.06 -0.06 0.19 -0.75 4.35 3.79 2jx8A10 LEU 1 HB2 0.11 -0.01 0.09 -0.04 1.64 1.79 2jx8A10 LEU 1 HB3 0.13 0.01 -0.05 -0.04 1.64 1.69 2jx8A10 LEU 1 HG 0.31 0.02 -0.02 -0.04 1.64 1.91 2jx8A10 LEU 1 HD13 0.20 0.02 -0.20 -0.04 0.93 0.91 2jx8A10 LEU 1 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.87 2jx8A10 PRO 2 HA 0.02 0.18 0.46 -0.51 4.44 4.59 2jx8A10 PRO 2 HB2 0.00 -0.09 0.11 -0.04 2.28 2.25 2jx8A10 PRO 2 HB3 0.00 0.13 0.13 -0.04 2.02 2.25 2jx8A10 PRO 2 HG2 -0.01 -0.14 0.06 -0.04 2.03 1.90 2jx8A10 PRO 2 HG3 -0.02 0.15 0.08 -0.04 2.03 2.20 2jx8A10 PRO 2 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 2jx8A10 PRO 2 HD3 0.00 0.24 0.15 -0.04 3.65 4.00 2jx8A10 GLU 3 H 0.00 0.21 0.16 -0.55 8.60 8.43 2jx8A10 GLU 3 HA 0.02 0.11 0.33 -0.75 4.29 3.99 2jx8A10 GLU 3 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 2jx8A10 GLU 3 HB3 -0.05 0.02 0.00 -0.04 1.99 1.92 2jx8A10 GLU 3 HG2 -0.11 0.04 0.00 -0.04 2.34 2.23 2jx8A10 GLU 3 HG3 -0.12 -0.00 0.06 -0.04 2.34 2.23 2jx8A10 GLU 4 H 0.00 0.00 -0.55 -0.55 8.60 7.51 2jx8A10 GLU 4 HA 0.03 0.10 0.33 -0.75 4.29 4.00 2jx8A10 GLU 4 HB2 -0.00 -0.07 0.04 -0.04 2.09 2.02 2jx8A10 GLU 4 HB3 0.01 0.05 -0.08 -0.04 1.99 1.93 2jx8A10 GLU 4 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.35 2jx8A10 GLU 4 HG3 0.01 0.05 -0.01 -0.04 2.34 2.36 2jx8A10 LEU 5 H 0.03 0.17 -0.16 -0.55 8.37 7.87 2jx8A10 LEU 5 HA 0.13 0.07 0.40 -0.75 4.35 4.20 2jx8A10 LEU 5 HB2 0.04 0.04 0.02 -0.04 1.64 1.70 2jx8A10 LEU 5 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.55 2jx8A10 LEU 5 HG -0.10 -0.08 -0.12 -0.04 1.64 1.30 2jx8A10 LEU 5 HD13 -0.23 0.02 -0.06 -0.04 0.93 0.62 2jx8A10 LEU 5 HD23 -0.53 0.00 -0.24 -0.04 0.89 0.08 2jx8A10 VAL 6 H 0.12 0.49 -0.25 -0.55 8.24 8.04 2jx8A10 VAL 6 HA 0.18 0.14 0.36 -0.75 4.13 4.05 2jx8A10 VAL 6 HB 0.09 0.00 0.04 -0.04 2.12 2.21 2jx8A10 VAL 6 HG13 0.10 -0.00 -0.03 -0.04 0.97 0.99 2jx8A10 VAL 6 HG23 0.09 -0.00 -0.21 -0.04 0.95 0.79 2jx8A10 HIS 7 H 0.21 0.42 -0.46 -0.55 8.41 8.04 2jx8A10 HIS 7 HA 0.07 0.03 0.38 -0.75 4.63 4.35 2jx8A10 HIS 7 HB2 0.05 0.26 0.19 -0.04 3.26 3.72 2jx8A10 HIS 7 HB3 0.04 -0.00 0.01 -0.04 3.20 3.20 2jx8A10 HIS 7 HD2 0.05 0.01 0.01 -0.04 6.97 6.99 2jx8A10 HIS 7 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2jx8A10 ALA 8 H 0.22 0.25 -0.21 -0.55 8.40 8.11 2jx8A10 ALA 8 HA -0.13 0.03 0.41 -0.75 4.34 3.90 2jx8A10 ALA 8 HB3 0.28 -0.02 0.10 -0.04 1.41 1.74 2jx8A10 GLY 9 H 0.18 0.30 -0.32 -0.55 8.43 8.05 2jx8A10 GLY 9 HA2 0.09 0.14 0.23 -0.51 4.01 3.97 2jx8A10 GLY 9 HA3 0.08 0.06 0.90 -0.51 4.01 4.54 2jx8A10 TRP 10 H 0.30 0.29 0.08 -0.55 7.97 8.09 2jx8A10 TRP 10 HA 0.00 0.04 0.44 -0.75 4.62 4.35 2jx8A10 TRP 10 HB2 0.04 0.03 -0.10 -0.04 3.23 3.15 2jx8A10 TRP 10 HB3 0.09 -0.02 -0.16 -0.04 3.23 3.10 2jx8A10 TRP 10 HD1 -0.01 0.12 0.03 -0.04 7.22 7.32 2jx8A10 TRP 10 HE1 -0.06 0.05 -0.04 -0.04 10.20 10.10 2jx8A10 TRP 10 HE3 0.06 -0.05 -0.32 -0.04 7.59 7.24 2jx8A10 TRP 10 HZ2 -0.07 0.05 -0.03 -0.04 7.44 7.35 2jx8A10 TRP 10 HZ3 -0.03 0.00 -0.24 -0.04 7.13 6.82 2jx8A10 TRP 10 HH2 -0.07 0.01 -0.08 -0.04 7.19 7.00 2jx8A10 GLU 11 H 0.24 0.22 0.09 -0.55 8.60 8.60 2jx8A10 GLU 11 HA 0.13 0.13 0.81 -0.75 4.29 4.61 2jx8A10 GLU 11 HB2 0.17 0.01 0.12 -0.04 2.09 2.35 2jx8A10 GLU 11 HB3 0.08 0.03 -0.01 -0.04 1.99 2.05 2jx8A10 GLU 11 HG2 0.12 0.24 -0.94 -0.04 2.34 1.72 2jx8A10 GLU 11 HG3 0.11 0.07 -0.19 -0.04 2.34 2.29 2jx8A10 LYS 12 H 0.03 0.14 0.11 -0.55 8.42 8.15 2jx8A10 LYS 12 HA -0.40 0.21 0.64 -0.75 4.32 4.02 2jx8A10 LYS 12 HB2 -0.05 -0.05 0.16 -0.04 1.87 1.88 2jx8A10 LYS 12 HB3 -0.07 0.00 0.10 -0.04 1.79 1.79 2jx8A10 LYS 12 HG2 -0.42 0.13 0.12 -0.04 1.46 1.26 2jx8A10 LYS 12 HG3 -0.56 -0.05 0.03 -0.04 1.46 0.83 2jx8A10 LYS 12 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 2jx8A10 LYS 12 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2jx8A10 LYS 12 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2jx8A10 LYS 12 HE3 -0.10 0.04 -0.02 -0.04 2.99 2.87 2jx8A10 CYS 13 H -0.48 0.27 0.23 -0.55 8.50 7.97 2jx8A10 CYS 13 HA 0.01 0.19 0.74 -0.75 4.58 4.76 2jx8A10 CYS 13 HB2 -0.39 -0.02 -0.12 -0.04 2.97 2.40 2jx8A10 CYS 13 HB3 0.03 -0.05 0.01 -0.04 2.97 2.93 2jx8A10 TRP 14 H 0.30 0.19 0.05 -0.55 7.97 7.97 2jx8A10 TRP 14 HA 0.24 0.18 0.82 -0.75 4.62 5.11 2jx8A10 TRP 14 HB2 0.06 0.01 -0.13 -0.04 3.23 3.13 2jx8A10 TRP 14 HB3 0.07 -0.03 0.10 -0.04 3.23 3.33 2jx8A10 TRP 14 HD1 0.06 -0.11 -0.28 -0.04 7.22 6.85 2jx8A10 TRP 14 HE1 0.04 -0.02 -0.16 -0.04 10.20 10.02 2jx8A10 TRP 14 HE3 0.07 -0.03 -0.17 -0.04 7.59 7.42 2jx8A10 TRP 14 HZ2 0.03 0.02 -0.20 -0.04 7.44 7.25 2jx8A10 TRP 14 HZ3 0.05 -0.00 -0.01 -0.04 7.13 7.12 2jx8A10 TRP 14 HH2 0.03 0.05 -0.05 -0.04 7.19 7.18 2jx8A10 SER 15 H 0.01 0.47 0.18 -0.55 8.46 8.58 2jx8A10 SER 15 HA -0.01 0.02 0.48 -0.75 4.49 4.24 2jx8A10 SER 15 HB2 -0.87 0.10 0.06 -0.04 3.95 3.20 2jx8A10 SER 15 HB3 -0.21 -0.11 0.04 -0.04 3.93 3.61 2jx8A10 ARG 16 H 0.04 0.15 0.21 -0.55 8.46 8.31 2jx8A10 ARG 16 HA 0.21 0.15 0.47 -0.75 4.34 4.41 2jx8A10 ARG 16 HB2 0.07 -0.06 0.21 -0.04 1.90 2.08 2jx8A10 ARG 16 HB3 0.09 0.06 0.01 -0.04 1.80 1.91 2jx8A10 ARG 16 HG2 0.16 0.02 0.03 -0.04 1.67 1.84 2jx8A10 ARG 16 HG3 0.34 0.05 -0.02 -0.04 1.67 2.01 2jx8A10 ARG 16 HD2 0.15 0.02 0.10 -0.04 3.22 3.45 2jx8A10 ARG 16 HD3 0.09 -0.01 0.05 -0.04 3.22 3.31 2jx8A10 ARG 17 H -0.01 0.05 0.02 -0.55 8.46 7.97 2jx8A10 ARG 17 HA -0.01 0.10 0.36 -0.75 4.34 4.04 2jx8A10 ARG 17 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.93 2jx8A10 ARG 17 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 2jx8A10 ARG 17 HG2 -0.01 0.05 0.01 -0.04 1.67 1.67 2jx8A10 ARG 17 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 2jx8A10 ARG 17 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2jx8A10 ARG 17 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2jx8A10 GLU 18 H -0.10 -0.03 -0.35 -0.55 8.60 7.57 2jx8A10 GLU 18 HA -0.21 0.11 0.44 -0.75 4.29 3.87 2jx8A10 GLU 18 HB2 -0.07 -0.13 0.00 -0.04 2.09 1.85 2jx8A10 GLU 18 HB3 -0.32 0.07 -0.13 -0.04 1.99 1.57 2jx8A10 GLU 18 HG2 -0.38 -0.04 -0.06 -0.04 2.34 1.82 2jx8A10 GLU 18 HG3 -1.66 0.02 -0.04 -0.04 2.34 0.61 2jx8A10 ASN 19 H -0.18 0.04 -0.70 -0.55 8.53 7.14 2jx8A10 ASN 19 HA 0.01 -0.02 0.32 -0.75 4.76 4.32 2jx8A10 ASN 19 HB2 0.01 0.04 -0.17 -0.04 2.88 2.73 2jx8A10 ASN 19 HB3 -0.07 0.24 -0.03 -0.04 2.79 2.89 2jx8A10 ASN 19 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 2jx8A10 ASN 19 HD22 0.14 -0.07 0.05 -0.04 7.74 7.82 2jx8A10 ARG 20 H -1.06 0.34 -0.05 -0.55 8.46 7.14 2jx8A10 ARG 20 HA -1.83 0.04 0.45 -0.75 4.34 2.25 2jx8A10 ARG 20 HB2 -0.21 0.02 0.12 -0.04 1.90 1.79 2jx8A10 ARG 20 HB3 -0.30 0.20 -0.12 -0.04 1.80 1.54 2jx8A10 ARG 20 HG2 -0.33 0.25 -0.33 -0.04 1.67 1.22 2jx8A10 ARG 20 HG3 -0.32 -0.21 -0.28 -0.04 1.67 0.81 2jx8A10 ARG 20 HD2 0.13 -0.05 -0.13 -0.04 3.22 3.12 2jx8A10 ARG 20 HD3 -0.02 0.08 -0.01 -0.04 3.22 3.22 2jx8A10 PRO 21 HA 0.21 0.19 0.88 -0.51 4.44 5.21 2jx8A10 PRO 21 HB2 0.09 0.02 0.05 -0.04 2.28 2.40 2jx8A10 PRO 21 HB3 0.34 -0.01 0.05 -0.04 2.02 2.36 2jx8A10 PRO 21 HG2 0.16 0.04 0.06 -0.04 2.03 2.24 2jx8A10 PRO 21 HG3 0.35 0.02 0.06 -0.04 2.03 2.42 2jx8A10 PRO 21 HD2 0.01 0.14 0.23 -0.04 3.68 4.02 2jx8A10 PRO 21 HD3 0.05 0.13 0.23 -0.04 3.65 4.02 2jx8A10 TYR 22 H -0.06 0.43 0.29 -0.55 8.29 8.40 2jx8A10 TYR 22 HA 0.14 0.12 0.33 -0.75 4.56 4.39 2jx8A10 TYR 22 HB2 -0.24 0.30 0.26 -0.04 3.06 3.34 2jx8A10 TYR 22 HB3 0.43 0.17 -0.28 -0.04 2.98 3.26 2jx8A10 TYR 22 HD2 -0.24 0.07 -0.10 -0.04 7.15 6.84 2jx8A10 TYR 22 HE2 -0.01 -0.04 -0.40 -0.04 6.85 6.37 2jx8A10 TYR 23 H 0.21 0.44 -0.13 -0.55 8.29 8.26 2jx8A10 TYR 23 HA -0.08 0.21 0.80 -0.75 4.56 4.73 2jx8A10 TYR 23 HB2 0.09 -0.11 -0.10 -0.04 3.06 2.90 2jx8A10 TYR 23 HB3 0.33 -0.01 -0.16 -0.04 2.98 3.09 2jx8A10 TYR 23 HD2 0.05 -0.08 -0.44 -0.04 7.15 6.63 2jx8A10 TYR 23 HE2 0.02 0.05 -0.17 -0.04 6.85 6.71 2jx8A10 PHE 24 H 0.10 0.49 0.14 -0.55 8.34 8.52 2jx8A10 PHE 24 HA 0.00 0.34 1.02 -0.75 4.62 5.23 2jx8A10 PHE 24 HB2 0.01 -0.01 -0.09 -0.04 3.15 3.02 2jx8A10 PHE 24 HB3 -0.14 0.05 0.15 -0.04 3.06 3.08 2jx8A10 PHE 24 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.16 2jx8A10 PHE 24 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.22 2jx8A10 PHE 24 HZ -0.05 0.02 -0.07 -0.04 7.32 7.17 2jx8A10 ASN 25 H -0.79 0.47 0.01 -0.55 8.53 7.67 2jx8A10 ASN 25 HA -1.00 0.20 0.47 -0.75 4.76 3.68 2jx8A10 ASN 25 HB2 -2.71 0.03 0.01 -0.04 2.88 0.17 2jx8A10 ASN 25 HB3 -0.98 -0.27 0.16 -0.04 2.79 1.65 2jx8A10 ASN 25 HD21 -2.36 0.00 -0.50 -0.04 7.03 4.12 2jx8A10 ASN 25 HD22 -1.25 0.07 -0.48 -0.04 7.74 6.04 2jx8A10 ARG 26 H -0.40 0.66 0.36 -0.55 8.46 8.53 2jx8A10 ARG 26 HA -0.40 0.05 0.36 -0.75 4.34 3.58 2jx8A10 ARG 26 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 2jx8A10 ARG 26 HB3 0.11 0.03 0.15 -0.04 1.80 2.05 2jx8A10 ARG 26 HG2 -0.11 0.12 0.26 -0.04 1.67 1.90 2jx8A10 ARG 26 HG3 -0.11 0.01 -0.20 -0.04 1.67 1.33 2jx8A10 ARG 26 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2jx8A10 ARG 26 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 2jx8A10 PHE 27 H -0.27 0.01 -0.48 -0.55 8.34 7.06 2jx8A10 PHE 27 HA -0.16 0.14 0.59 -0.75 4.62 4.43 2jx8A10 PHE 27 HB2 -0.27 0.10 0.27 -0.04 3.15 3.22 2jx8A10 PHE 27 HB3 -0.27 -0.14 0.12 -0.04 3.06 2.73 2jx8A10 PHE 27 HD2 -0.11 0.03 -0.05 -0.04 7.28 7.11 2jx8A10 PHE 27 HE2 -0.07 -0.02 0.02 -0.04 7.38 7.26 2jx8A10 PHE 27 HZ -0.06 -0.04 0.02 -0.04 7.32 7.20 2jx8A10 THR 28 H -0.24 0.02 -0.02 -0.55 8.28 7.49 2jx8A10 THR 28 HA -0.03 0.21 0.67 -0.75 4.39 4.48 2jx8A10 THR 28 HB -0.07 0.04 0.14 -0.04 4.32 4.38 2jx8A10 THR 28 HG23 -0.08 0.02 -0.04 -0.04 1.22 1.08 2jx8A10 ASN 29 H -0.33 0.17 -0.57 -0.55 8.53 7.25 2jx8A10 ASN 29 HA -0.44 0.04 0.23 -0.75 4.76 3.83 2jx8A10 ASN 29 HB2 -0.08 0.02 -0.15 -0.04 2.88 2.62 2jx8A10 ASN 29 HB3 -0.09 0.20 -0.30 -0.04 2.79 2.56 2jx8A10 ASN 29 HD21 0.12 0.02 0.01 -0.04 7.03 7.14 2jx8A10 ASN 29 HD22 0.12 -0.06 0.02 -0.04 7.74 7.78 2jx8A10 GLN 30 H -0.45 -0.11 -0.57 -0.55 8.47 6.79 2jx8A10 GLN 30 HA -0.09 0.12 0.43 -0.75 4.36 4.07 2jx8A10 GLN 30 HB2 -0.36 -0.07 0.03 -0.04 2.15 1.72 2jx8A10 GLN 30 HB3 -0.10 -0.08 -0.08 -0.04 2.02 1.72 2jx8A10 GLN 30 HG2 0.04 -0.02 0.04 -0.04 2.40 2.42 2jx8A10 GLN 30 HG3 -0.03 0.11 0.00 -0.04 2.39 2.43 2jx8A10 GLN 30 HE21 0.11 0.03 -0.01 -0.04 6.97 7.05 2jx8A10 GLN 30 HE22 0.16 -0.01 -0.01 -0.04 7.69 7.79 2jx8A10 SER 31 H -0.01 0.16 0.07 -0.55 8.46 8.13 2jx8A10 SER 31 HA 0.09 0.24 0.98 -0.75 4.49 5.05 2jx8A10 SER 31 HB2 -0.20 0.01 0.11 -0.04 3.95 3.82 2jx8A10 SER 31 HB3 0.10 0.07 -0.10 -0.04 3.93 3.96 2jx8A10 LEU 32 H 0.21 0.35 0.14 -0.55 8.37 8.53 2jx8A10 LEU 32 HA -0.17 0.16 0.66 -0.75 4.35 4.25 2jx8A10 LEU 32 HB2 0.13 -0.00 0.07 -0.04 1.64 1.80 2jx8A10 LEU 32 HB3 -0.01 -0.07 0.21 -0.04 1.64 1.74 2jx8A10 LEU 32 HG 0.53 -0.06 -0.07 -0.04 1.64 2.00 2jx8A10 LEU 32 HD13 -0.31 0.01 0.00 -0.04 0.93 0.59 2jx8A10 LEU 32 HD23 0.11 0.00 -0.09 -0.04 0.89 0.87 2jx8A10 TRP 33 H 0.16 0.10 0.20 -0.55 7.97 7.89 2jx8A10 TRP 33 HA 0.29 0.15 0.84 -0.75 4.62 5.15 2jx8A10 TRP 33 HB2 0.08 -0.02 0.02 -0.04 3.23 3.27 2jx8A10 TRP 33 HB3 0.08 0.06 0.14 -0.04 3.23 3.47 2jx8A10 TRP 33 HD1 0.05 -0.04 -0.07 -0.04 7.22 7.13 2jx8A10 TRP 33 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 2jx8A10 TRP 33 HE3 0.06 0.09 0.06 -0.04 7.59 7.75 2jx8A10 TRP 33 HZ2 -0.09 -0.02 -0.04 -0.04 7.44 7.25 2jx8A10 TRP 33 HZ3 -0.46 -0.04 -0.12 -0.04 7.13 6.47 2jx8A10 TRP 33 HH2 -0.34 -0.13 -0.05 -0.04 7.19 6.63 2jx8A10 GLU 34 H 0.16 0.00 0.12 -0.55 8.60 8.34 2jx8A10 GLU 34 HA 0.32 0.14 0.62 -0.75 4.29 4.62 2jx8A10 GLU 34 HB2 0.11 -0.11 -0.22 -0.04 2.09 1.83 2jx8A10 GLU 34 HB3 -0.04 0.11 -0.10 -0.04 1.99 1.92 2jx8A10 GLU 34 HG2 0.12 -0.03 0.15 -0.04 2.34 2.53 2jx8A10 GLU 34 HG3 0.14 0.10 -0.03 -0.04 2.34 2.52 2jx8A10 MET 35 H -0.21 0.12 0.06 -0.55 8.47 7.90 2jx8A10 MET 35 HA -1.73 -0.02 0.32 -0.75 4.52 2.33 2jx8A10 MET 35 HB2 -0.15 -0.05 0.18 -0.04 2.15 2.09 2jx8A10 MET 35 HB3 -0.26 0.10 0.04 -0.04 2.03 1.87 2jx8A10 MET 35 HG2 -0.20 -0.02 0.05 -0.04 2.63 2.42 2jx8A10 MET 35 HG3 0.14 -0.01 0.05 -0.04 2.56 2.70 2jx8A10 MET 35 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.04 2jx8A10 PRO 36 HA -0.43 0.14 0.51 -0.51 4.44 4.14 2jx8A10 PRO 36 HB2 -0.85 0.03 0.19 -0.04 2.28 1.60 2jx8A10 PRO 36 HB3 -0.91 0.01 0.13 -0.04 2.02 1.20 2jx8A10 PRO 36 HG2 -1.61 0.02 -0.05 -0.04 2.03 0.35 2jx8A10 PRO 36 HG3 -2.60 -0.03 -0.01 -0.04 2.03 -0.65 2jx8A10 PRO 36 HD2 -0.78 0.04 0.10 -0.04 3.68 2.99 2jx8A10 PRO 36 HD3 -1.34 0.09 0.07 -0.04 3.65 2.44 2jx8A10 VAL 37 H -0.33 0.15 0.16 -0.55 8.24 7.67 2jx8A10 VAL 37 HA -0.19 0.18 0.80 -0.75 4.13 4.17 2jx8A10 VAL 37 HB -0.12 -0.00 -0.04 -0.04 2.12 1.92 2jx8A10 VAL 37 HG13 -0.09 0.02 0.07 -0.04 0.97 0.93 2jx8A10 VAL 37 HG23 -0.15 0.07 -0.30 -0.04 0.95 0.53 2jx8A10 LEU 38 H -0.09 0.25 0.16 -0.55 8.37 8.15 2jx8A10 LEU 38 HA -0.03 0.14 0.71 -0.75 4.35 4.42 2jx8A10 LEU 38 HB2 -0.05 -0.07 -0.37 -0.04 1.64 1.11 2jx8A10 LEU 38 HB3 0.00 0.01 -0.11 -0.04 1.64 1.50 2jx8A10 LEU 38 HG 0.04 0.04 0.12 -0.04 1.64 1.79 2jx8A10 LEU 38 HD13 0.09 0.03 -0.18 -0.04 0.93 0.82 2jx8A10 LEU 38 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 2jx8A10 GLY 39 H 0.01 0.12 0.01 -0.55 8.43 8.02 2jx8A10 GLY 39 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 2jx8A10 GLY 39 HA3 -0.09 0.21 0.77 -0.51 4.01 4.39 2jx8A10 GLN 40 H 0.13 0.15 0.09 -0.55 8.47 8.30 2jx8A10 GLN 40 HA 0.00 0.17 0.66 -0.75 4.36 4.44 2jx8A10 GLN 40 HB2 0.06 -0.02 0.16 -0.04 2.15 2.31 2jx8A10 GLN 40 HB3 0.03 0.05 0.24 -0.04 2.02 2.30 2jx8A10 GLN 40 HG2 0.01 0.04 -0.06 -0.04 2.40 2.35 2jx8A10 GLN 40 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 2jx8A10 GLN 40 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 2jx8A10 GLN 40 HE22 -0.02 0.02 0.03 -0.04 7.69 7.67 2jx8A10 HIS 41 H -0.19 0.28 -0.60 -0.55 8.41 7.35 2jx8A10 HIS 41 HA -0.01 0.07 0.55 -0.75 4.63 4.49 2jx8A10 HIS 41 HB2 -0.01 0.07 0.02 -0.04 3.26 3.31 2jx8A10 HIS 41 HB3 -0.01 0.06 -0.37 -0.04 3.20 2.85 2jx8A10 HIS 41 HD2 -0.01 -0.22 -0.11 -0.04 6.97 6.59 2jx8A10 HIS 41 HE1 -0.01 -0.04 -0.09 -0.04 7.75 7.57 2jx8A10 ASP 42 H 0.04 0.11 0.05 -0.55 8.40 8.05 2jx8A10 ASP 42 HA -0.11 0.13 0.63 -0.75 4.63 4.53 2jx8A10 ASP 42 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 2jx8A10 ASP 42 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 2jx8A10 VAL 43 H -0.01 0.07 0.10 -0.55 8.24 7.86 2jx8A10 VAL 43 HA 0.05 0.06 0.42 -0.75 4.13 3.90 2jx8A10 VAL 43 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 2jx8A10 VAL 43 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 2jx8A10 VAL 43 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2jx8A10 ILE 44 H 0.04 0.09 0.10 -0.55 8.25 7.92 2jx8A10 ILE 44 HA 0.02 -0.04 0.33 -0.75 4.18 3.74 2jx8A10 ILE 44 HB 0.01 0.21 -0.06 -0.04 1.89 2.01 2jx8A10 ILE 44 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 2jx8A10 ILE 44 HG13 0.01 -0.13 -0.16 -0.04 1.21 0.89 2jx8A10 ILE 44 HG23 0.01 -0.01 0.02 -0.04 0.93 0.90 2jx8A10 ILE 44 HD13 0.01 0.01 -0.05 -0.04 0.88 0.80 2jx8A10 SER 45 H 0.03 0.10 -0.19 -0.55 8.46 7.85 2jx8A10 SER 45 HA 0.02 0.15 0.75 -0.75 4.49 4.66 2jx8A10 SER 45 HB2 0.06 0.06 -0.28 -0.04 3.95 3.75 2jx8A10 SER 45 HB3 0.09 0.05 -0.08 -0.04 3.93 3.95 2jx8A10 ASP 46 H 0.01 0.13 -0.03 -0.55 8.40 7.96 2jx8A10 ASP 46 HA -0.00 -0.02 0.30 -0.75 4.63 4.16 2jx8A10 ASP 46 HB2 -0.00 -0.08 -0.59 -0.04 2.71 2.00 2jx8A10 ASP 46 HB3 -0.01 0.09 0.32 -0.04 2.70 3.06 2jx8A10 PRO 47 HA -0.02 0.17 0.20 -0.51 4.44 4.28 2jx8A10 PRO 47 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 2jx8A10 PRO 47 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 2jx8A10 PRO 47 HG2 -0.00 0.08 0.01 -0.04 2.03 2.08 2jx8A10 PRO 47 HG3 0.00 0.01 -0.01 -0.04 2.03 1.99 2jx8A10 PRO 47 HD2 0.00 0.12 0.07 -0.04 3.68 3.83 2jx8A10 PRO 47 HD3 0.01 -0.05 -0.17 -0.04 3.65 3.39