============================================================================= 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 -1.902 6.209 -4.215 -99.200 -91.000 TRP 10 1.040 -1.224 -4.210 -0.623 -99.200 -91.000 TRP6 10 1.020 -0.494 -6.438 -0.125 -99.200 -91.000 TRP 14 1.040 -12.004 -18.747 -2.109 -99.200 -91.000 TRP6 14 1.020 -12.690 -19.238 0.135 -99.200 -91.000 TYR 22 0.840 -5.451 -14.141 -1.525 -99.200 -91.000 TYR 23 0.840 -6.276 -8.396 3.193 -99.200 -91.000 PHE 24 1.000 -2.403 -10.914 -6.747 -99.200 -91.000 PHE 27 1.000 2.313 -0.755 -8.242 -99.200 -91.000 TRP 33 1.040 -1.193 -15.858 3.897 -99.200 -91.000 TRP6 33 1.020 -2.252 -16.752 1.942 -99.200 -91.000 HIS 41 0.900 3.532 7.954 -1.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx8A13 LEU 1 H 0.11 0.00 0.04 -0.55 8.37 7.97 2jx8A13 LEU 1 HA 0.01 -0.03 0.19 -0.75 4.35 3.77 2jx8A13 LEU 1 HB2 0.10 -0.01 0.08 -0.04 1.64 1.77 2jx8A13 LEU 1 HB3 0.11 -0.00 -0.06 -0.04 1.64 1.64 2jx8A13 LEU 1 HG 0.27 0.01 -0.01 -0.04 1.64 1.86 2jx8A13 LEU 1 HD13 0.20 0.02 -0.14 -0.04 0.93 0.97 2jx8A13 LEU 1 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 2jx8A13 PRO 2 HA 0.01 0.18 0.47 -0.51 4.44 4.59 2jx8A13 PRO 2 HB2 -0.02 -0.10 0.10 -0.04 2.28 2.22 2jx8A13 PRO 2 HB3 -0.01 0.12 0.13 -0.04 2.02 2.22 2jx8A13 PRO 2 HG2 -0.05 -0.11 0.05 -0.04 2.03 1.88 2jx8A13 PRO 2 HG3 -0.05 0.14 0.08 -0.04 2.03 2.16 2jx8A13 PRO 2 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 2jx8A13 PRO 2 HD3 -0.04 0.22 0.15 -0.04 3.65 3.94 2jx8A13 GLU 3 H 0.01 0.20 0.17 -0.55 8.60 8.44 2jx8A13 GLU 3 HA 0.06 0.10 0.35 -0.75 4.29 4.05 2jx8A13 GLU 3 HB2 0.03 0.04 0.17 -0.04 2.09 2.28 2jx8A13 GLU 3 HB3 0.00 0.00 0.06 -0.04 1.99 2.01 2jx8A13 GLU 3 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 2jx8A13 GLU 3 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 2jx8A13 GLU 4 H -0.01 0.03 -0.42 -0.55 8.60 7.65 2jx8A13 GLU 4 HA -0.06 0.11 0.31 -0.75 4.29 3.89 2jx8A13 GLU 4 HB2 -0.05 -0.09 0.02 -0.04 2.09 1.93 2jx8A13 GLU 4 HB3 -0.07 0.05 -0.14 -0.04 1.99 1.79 2jx8A13 GLU 4 HG2 -0.07 -0.04 -0.02 -0.04 2.34 2.17 2jx8A13 GLU 4 HG3 -0.06 0.00 0.00 -0.04 2.34 2.24 2jx8A13 LEU 5 H -0.00 0.25 -0.30 -0.55 8.37 7.76 2jx8A13 LEU 5 HA 0.08 0.10 0.45 -0.75 4.35 4.23 2jx8A13 LEU 5 HB2 0.01 0.08 0.01 -0.04 1.64 1.70 2jx8A13 LEU 5 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 2jx8A13 LEU 5 HG -0.13 -0.09 -0.11 -0.04 1.64 1.27 2jx8A13 LEU 5 HD13 -0.27 -0.00 -0.00 -0.04 0.93 0.61 2jx8A13 LEU 5 HD23 -0.41 -0.00 -0.33 -0.04 0.89 0.10 2jx8A13 VAL 6 H 0.09 0.48 -0.16 -0.55 8.24 8.10 2jx8A13 VAL 6 HA 0.13 0.07 0.36 -0.75 4.13 3.93 2jx8A13 VAL 6 HB 0.10 0.01 0.10 -0.04 2.12 2.29 2jx8A13 VAL 6 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 2jx8A13 VAL 6 HG23 0.08 0.04 -0.10 -0.04 0.95 0.93 2jx8A13 HIS 7 H 0.18 0.42 -0.43 -0.55 8.41 8.04 2jx8A13 HIS 7 HA 0.02 0.02 0.37 -0.75 4.63 4.29 2jx8A13 HIS 7 HB2 -0.02 0.18 0.12 -0.04 3.26 3.50 2jx8A13 HIS 7 HB3 -0.07 0.04 -0.04 -0.04 3.20 3.09 2jx8A13 HIS 7 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.90 2jx8A13 HIS 7 HE1 0.10 -0.02 -0.00 -0.04 7.75 7.78 2jx8A13 ALA 8 H 0.13 0.22 -0.28 -0.55 8.40 7.92 2jx8A13 ALA 8 HA -0.26 0.05 0.41 -0.75 4.34 3.78 2jx8A13 ALA 8 HB3 0.22 -0.01 0.07 -0.04 1.41 1.65 2jx8A13 GLY 9 H 0.10 0.30 -0.26 -0.55 8.43 8.02 2jx8A13 GLY 9 HA2 0.05 0.14 0.25 -0.51 4.01 3.94 2jx8A13 GLY 9 HA3 0.04 0.08 0.89 -0.51 4.01 4.50 2jx8A13 TRP 10 H 0.25 0.26 0.08 -0.55 7.97 8.01 2jx8A13 TRP 10 HA -0.01 0.09 0.49 -0.75 4.62 4.43 2jx8A13 TRP 10 HB2 0.01 0.03 -0.08 -0.04 3.23 3.14 2jx8A13 TRP 10 HB3 0.07 -0.05 -0.12 -0.04 3.23 3.09 2jx8A13 TRP 10 HD1 -0.06 0.14 0.02 -0.04 7.22 7.28 2jx8A13 TRP 10 HE1 -0.09 0.07 -0.07 -0.04 10.20 10.07 2jx8A13 TRP 10 HE3 0.04 -0.08 -0.34 -0.04 7.59 7.18 2jx8A13 TRP 10 HZ2 -0.09 0.06 -0.04 -0.04 7.44 7.33 2jx8A13 TRP 10 HZ3 -0.06 0.02 -0.26 -0.04 7.13 6.79 2jx8A13 TRP 10 HH2 -0.11 -0.00 -0.08 -0.04 7.19 6.95 2jx8A13 GLU 11 H 0.34 0.09 0.02 -0.55 8.60 8.51 2jx8A13 GLU 11 HA 0.14 0.06 0.58 -0.75 4.29 4.31 2jx8A13 GLU 11 HB2 0.07 0.03 -0.04 -0.04 2.09 2.11 2jx8A13 GLU 11 HB3 0.10 0.15 -0.21 -0.04 1.99 1.99 2jx8A13 GLU 11 HG2 0.14 0.12 -0.04 -0.04 2.34 2.51 2jx8A13 GLU 11 HG3 0.16 -0.21 0.24 -0.04 2.34 2.50 2jx8A13 LYS 12 H 0.02 0.13 0.13 -0.55 8.42 8.14 2jx8A13 LYS 12 HA -0.49 0.31 0.73 -0.75 4.32 4.11 2jx8A13 LYS 12 HB2 -0.09 -0.08 0.17 -0.04 1.87 1.82 2jx8A13 LYS 12 HB3 -0.09 0.01 0.10 -0.04 1.79 1.77 2jx8A13 LYS 12 HG2 -0.88 0.28 0.14 -0.04 1.46 0.96 2jx8A13 LYS 12 HG3 -0.31 -0.07 0.02 -0.04 1.46 1.06 2jx8A13 LYS 12 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.49 2jx8A13 LYS 12 HD3 -0.14 0.04 0.01 -0.04 1.68 1.56 2jx8A13 LYS 12 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2jx8A13 LYS 12 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 2jx8A13 CYS 13 H -0.45 0.28 0.25 -0.55 8.50 8.04 2jx8A13 CYS 13 HA 0.03 0.18 0.68 -0.75 4.58 4.72 2jx8A13 CYS 13 HB2 -0.28 -0.01 -0.14 -0.04 2.97 2.50 2jx8A13 CYS 13 HB3 0.07 -0.06 0.01 -0.04 2.97 2.95 2jx8A13 TRP 14 H 0.31 0.19 0.06 -0.55 7.97 7.98 2jx8A13 TRP 14 HA 0.23 0.20 0.82 -0.75 4.62 5.11 2jx8A13 TRP 14 HB2 0.06 0.01 -0.12 -0.04 3.23 3.14 2jx8A13 TRP 14 HB3 0.06 -0.03 0.11 -0.04 3.23 3.34 2jx8A13 TRP 14 HD1 0.05 -0.09 -0.23 -0.04 7.22 6.91 2jx8A13 TRP 14 HE1 0.02 -0.01 -0.17 -0.04 10.20 10.01 2jx8A13 TRP 14 HE3 0.06 -0.02 -0.18 -0.04 7.59 7.41 2jx8A13 TRP 14 HZ2 0.02 0.02 -0.18 -0.04 7.44 7.25 2jx8A13 TRP 14 HZ3 0.04 0.00 -0.03 -0.04 7.13 7.10 2jx8A13 TRP 14 HH2 0.02 0.06 -0.11 -0.04 7.19 7.12 2jx8A13 SER 15 H -0.02 0.48 0.18 -0.55 8.46 8.54 2jx8A13 SER 15 HA -0.02 0.04 0.49 -0.75 4.49 4.24 2jx8A13 SER 15 HB2 -1.16 0.08 0.04 -0.04 3.95 2.87 2jx8A13 SER 15 HB3 -0.36 -0.02 0.12 -0.04 3.93 3.63 2jx8A13 ARG 16 H 0.02 0.19 0.22 -0.55 8.46 8.34 2jx8A13 ARG 16 HA 0.17 0.13 0.44 -0.75 4.34 4.32 2jx8A13 ARG 16 HB2 0.08 -0.02 0.19 -0.04 1.90 2.10 2jx8A13 ARG 16 HB3 0.07 0.04 -0.01 -0.04 1.80 1.86 2jx8A13 ARG 16 HG2 0.33 0.04 0.01 -0.04 1.67 2.01 2jx8A13 ARG 16 HG3 0.13 0.00 0.04 -0.04 1.67 1.80 2jx8A13 ARG 16 HD2 0.28 0.01 0.11 -0.04 3.22 3.58 2jx8A13 ARG 16 HD3 0.22 0.00 0.01 -0.04 3.22 3.41 2jx8A13 ARG 17 H -0.06 -0.00 -0.15 -0.55 8.46 7.69 2jx8A13 ARG 17 HA -0.03 0.14 0.46 -0.75 4.34 4.16 2jx8A13 ARG 17 HB2 -0.04 -0.07 0.12 -0.04 1.90 1.87 2jx8A13 ARG 17 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.76 2jx8A13 ARG 17 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.65 2jx8A13 ARG 17 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 2jx8A13 ARG 17 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2jx8A13 ARG 17 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2jx8A13 GLU 18 H -0.17 -0.01 -0.16 -0.55 8.60 7.71 2jx8A13 GLU 18 HA -0.23 0.11 0.44 -0.75 4.29 3.86 2jx8A13 GLU 18 HB2 -0.20 -0.11 0.05 -0.04 2.09 1.78 2jx8A13 GLU 18 HB3 -0.40 0.07 -0.13 -0.04 1.99 1.49 2jx8A13 GLU 18 HG2 -0.37 -0.03 -0.04 -0.04 2.34 1.85 2jx8A13 GLU 18 HG3 -1.46 0.02 -0.03 -0.04 2.34 0.83 2jx8A13 ASN 19 H -0.26 0.01 -0.72 -0.55 8.53 7.01 2jx8A13 ASN 19 HA -0.14 -0.01 0.25 -0.75 4.76 4.10 2jx8A13 ASN 19 HB2 -0.03 0.03 -0.21 -0.04 2.88 2.63 2jx8A13 ASN 19 HB3 -0.12 0.26 -0.02 -0.04 2.79 2.88 2jx8A13 ASN 19 HD21 0.26 -0.06 0.02 -0.04 7.03 7.21 2jx8A13 ASN 19 HD22 0.23 0.02 0.03 -0.04 7.74 7.98 2jx8A13 ARG 20 H -1.19 0.34 0.00 -0.55 8.46 7.06 2jx8A13 ARG 20 HA -1.59 0.02 0.39 -0.75 4.34 2.41 2jx8A13 ARG 20 HB2 -0.20 -0.00 0.14 -0.04 1.90 1.80 2jx8A13 ARG 20 HB3 -0.31 0.27 -0.09 -0.04 1.80 1.63 2jx8A13 ARG 20 HG2 -0.33 0.09 -0.25 -0.04 1.67 1.14 2jx8A13 ARG 20 HG3 -0.42 -0.27 -0.44 -0.04 1.67 0.50 2jx8A13 ARG 20 HD2 0.11 -0.14 -0.34 -0.04 3.22 2.81 2jx8A13 ARG 20 HD3 -0.00 0.13 -0.02 -0.04 3.22 3.29 2jx8A13 PRO 21 HA 0.25 0.24 0.91 -0.51 4.44 5.33 2jx8A13 PRO 21 HB2 0.10 0.01 0.07 -0.04 2.28 2.42 2jx8A13 PRO 21 HB3 0.31 -0.01 0.05 -0.04 2.02 2.33 2jx8A13 PRO 21 HG2 0.15 0.04 0.05 -0.04 2.03 2.22 2jx8A13 PRO 21 HG3 0.30 0.02 0.06 -0.04 2.03 2.37 2jx8A13 PRO 21 HD2 0.02 0.14 0.22 -0.04 3.68 4.02 2jx8A13 PRO 21 HD3 0.11 0.13 0.23 -0.04 3.65 4.07 2jx8A13 TYR 22 H -0.01 0.37 0.31 -0.55 8.29 8.41 2jx8A13 TYR 22 HA 0.16 0.10 0.30 -0.75 4.56 4.36 2jx8A13 TYR 22 HB2 0.07 0.31 0.28 -0.04 3.06 3.69 2jx8A13 TYR 22 HB3 0.56 0.23 -0.28 -0.04 2.98 3.45 2jx8A13 TYR 22 HD2 -0.15 0.08 -0.14 -0.04 7.15 6.89 2jx8A13 TYR 22 HE2 0.06 -0.03 -0.38 -0.04 6.85 6.46 2jx8A13 TYR 23 H 0.24 0.46 -0.11 -0.55 8.29 8.32 2jx8A13 TYR 23 HA -0.10 0.24 0.80 -0.75 4.56 4.76 2jx8A13 TYR 23 HB2 0.04 -0.10 -0.11 -0.04 3.06 2.85 2jx8A13 TYR 23 HB3 0.30 -0.02 -0.15 -0.04 2.98 3.07 2jx8A13 TYR 23 HD2 0.05 -0.07 -0.45 -0.04 7.15 6.63 2jx8A13 TYR 23 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 2jx8A13 PHE 24 H 0.07 0.53 0.16 -0.55 8.34 8.55 2jx8A13 PHE 24 HA 0.02 0.34 0.98 -0.75 4.62 5.20 2jx8A13 PHE 24 HB2 0.10 -0.02 -0.10 -0.04 3.15 3.09 2jx8A13 PHE 24 HB3 -0.13 0.02 0.12 -0.04 3.06 3.02 2jx8A13 PHE 24 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.16 2jx8A13 PHE 24 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.22 2jx8A13 PHE 24 HZ -0.04 0.01 -0.08 -0.04 7.32 7.17 2jx8A13 ASN 25 H -0.91 0.42 -0.06 -0.55 8.53 7.44 2jx8A13 ASN 25 HA -0.99 0.28 0.51 -0.75 4.76 3.80 2jx8A13 ASN 25 HB2 -2.81 0.01 0.00 -0.04 2.88 0.03 2jx8A13 ASN 25 HB3 -1.01 -0.31 0.17 -0.04 2.79 1.59 2jx8A13 ASN 25 HD21 -2.19 -0.01 -0.68 -0.04 7.03 4.11 2jx8A13 ASN 25 HD22 -1.12 0.03 -0.68 -0.04 7.74 5.94 2jx8A13 ARG 26 H -0.35 0.59 0.35 -0.55 8.46 8.50 2jx8A13 ARG 26 HA -0.28 0.03 0.32 -0.75 4.34 3.66 2jx8A13 ARG 26 HB2 0.05 -0.02 0.11 -0.04 1.90 2.00 2jx8A13 ARG 26 HB3 0.13 0.02 0.13 -0.04 1.80 2.03 2jx8A13 ARG 26 HG2 -0.08 0.25 0.24 -0.04 1.67 2.04 2jx8A13 ARG 26 HG3 -0.04 0.01 -0.19 -0.04 1.67 1.41 2jx8A13 ARG 26 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.16 2jx8A13 ARG 26 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 2jx8A13 PHE 27 H -0.25 0.02 -0.59 -0.55 8.34 6.97 2jx8A13 PHE 27 HA -0.15 0.12 0.60 -0.75 4.62 4.42 2jx8A13 PHE 27 HB2 -0.26 0.12 0.32 -0.04 3.15 3.29 2jx8A13 PHE 27 HB3 -0.26 -0.18 0.17 -0.04 3.06 2.74 2jx8A13 PHE 27 HD2 -0.10 -0.04 -0.07 -0.04 7.28 7.03 2jx8A13 PHE 27 HE2 -0.04 -0.04 0.01 -0.04 7.38 7.26 2jx8A13 PHE 27 HZ -0.02 -0.06 0.02 -0.04 7.32 7.22 2jx8A13 THR 28 H -0.19 0.05 0.03 -0.55 8.28 7.62 2jx8A13 THR 28 HA -0.04 0.20 0.67 -0.75 4.39 4.47 2jx8A13 THR 28 HB -0.02 0.04 0.07 -0.04 4.32 4.37 2jx8A13 THR 28 HG23 -0.28 -0.02 0.02 -0.04 1.22 0.90 2jx8A13 ASN 29 H -0.34 0.22 -0.56 -0.55 8.53 7.31 2jx8A13 ASN 29 HA -0.49 0.03 0.22 -0.75 4.76 3.76 2jx8A13 ASN 29 HB2 -0.08 0.00 -0.19 -0.04 2.88 2.57 2jx8A13 ASN 29 HB3 -0.09 0.24 -0.17 -0.04 2.79 2.73 2jx8A13 ASN 29 HD21 0.16 -0.06 0.01 -0.04 7.03 7.10 2jx8A13 ASN 29 HD22 0.14 0.02 0.01 -0.04 7.74 7.87 2jx8A13 GLN 30 H -0.50 -0.08 -0.52 -0.55 8.47 6.82 2jx8A13 GLN 30 HA -0.12 0.11 0.36 -0.75 4.36 3.95 2jx8A13 GLN 30 HB2 -0.55 -0.05 0.06 -0.04 2.15 1.56 2jx8A13 GLN 30 HB3 -0.34 -0.09 -0.07 -0.04 2.02 1.48 2jx8A13 GLN 30 HG2 0.14 -0.04 0.03 -0.04 2.40 2.49 2jx8A13 GLN 30 HG3 -0.02 0.11 0.02 -0.04 2.39 2.46 2jx8A13 GLN 30 HE21 0.27 -0.01 -0.01 -0.04 6.97 7.18 2jx8A13 GLN 30 HE22 0.32 0.02 -0.00 -0.04 7.69 7.99 2jx8A13 SER 31 H -0.02 0.14 0.06 -0.55 8.46 8.09 2jx8A13 SER 31 HA 0.09 0.23 0.91 -0.75 4.49 4.97 2jx8A13 SER 31 HB2 -0.24 -0.01 0.13 -0.04 3.95 3.79 2jx8A13 SER 31 HB3 0.12 0.09 -0.07 -0.04 3.93 4.02 2jx8A13 LEU 32 H 0.21 0.34 0.16 -0.55 8.37 8.53 2jx8A13 LEU 32 HA -0.43 0.18 0.69 -0.75 4.35 4.03 2jx8A13 LEU 32 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 2jx8A13 LEU 32 HB3 -0.10 -0.09 0.22 -0.04 1.64 1.63 2jx8A13 LEU 32 HG 0.48 -0.07 -0.05 -0.04 1.64 1.96 2jx8A13 LEU 32 HD13 -0.56 0.02 0.01 -0.04 0.93 0.36 2jx8A13 LEU 32 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 2jx8A13 TRP 33 H 0.06 0.10 0.21 -0.55 7.97 7.78 2jx8A13 TRP 33 HA 0.28 0.16 0.85 -0.75 4.62 5.15 2jx8A13 TRP 33 HB2 0.08 -0.01 0.02 -0.04 3.23 3.27 2jx8A13 TRP 33 HB3 0.08 0.06 0.14 -0.04 3.23 3.48 2jx8A13 TRP 33 HD1 0.05 -0.02 -0.04 -0.04 7.22 7.16 2jx8A13 TRP 33 HE1 0.03 -0.00 -0.02 -0.04 10.20 10.17 2jx8A13 TRP 33 HE3 0.10 0.04 0.10 -0.04 7.59 7.78 2jx8A13 TRP 33 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.32 2jx8A13 TRP 33 HZ3 -0.56 -0.09 -0.09 -0.04 7.13 6.35 2jx8A13 TRP 33 HH2 -0.27 -0.10 -0.04 -0.04 7.19 6.74 2jx8A13 GLU 34 H 0.14 0.02 0.12 -0.55 8.60 8.33 2jx8A13 GLU 34 HA 0.29 0.14 0.64 -0.75 4.29 4.60 2jx8A13 GLU 34 HB2 0.10 -0.11 -0.18 -0.04 2.09 1.86 2jx8A13 GLU 34 HB3 -0.05 0.11 -0.09 -0.04 1.99 1.92 2jx8A13 GLU 34 HG2 0.16 0.18 -0.01 -0.04 2.34 2.63 2jx8A13 GLU 34 HG3 0.06 -0.02 -0.02 -0.04 2.34 2.32 2jx8A13 MET 35 H -0.19 0.12 0.06 -0.55 8.47 7.91 2jx8A13 MET 35 HA -1.79 -0.01 0.32 -0.75 4.52 2.28 2jx8A13 MET 35 HB2 -0.17 -0.04 0.16 -0.04 2.15 2.06 2jx8A13 MET 35 HB3 -0.28 0.08 0.00 -0.04 2.03 1.79 2jx8A13 MET 35 HG2 -0.34 -0.03 0.06 -0.04 2.63 2.28 2jx8A13 MET 35 HG3 0.09 -0.01 0.04 -0.04 2.56 2.64 2jx8A13 MET 35 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 2jx8A13 PRO 36 HA -0.48 0.12 0.54 -0.51 4.44 4.11 2jx8A13 PRO 36 HB2 -0.94 0.12 0.04 -0.04 2.28 1.46 2jx8A13 PRO 36 HB3 -1.12 0.01 0.10 -0.04 2.02 0.98 2jx8A13 PRO 36 HG2 -1.45 0.01 -0.05 -0.04 2.03 0.51 2jx8A13 PRO 36 HG3 -2.54 -0.02 -0.02 -0.04 2.03 -0.59 2jx8A13 PRO 36 HD2 -0.77 0.03 0.14 -0.04 3.68 3.05 2jx8A13 PRO 36 HD3 -1.35 0.09 0.09 -0.04 3.65 2.43 2jx8A13 VAL 37 H -0.30 0.13 0.16 -0.55 8.24 7.68 2jx8A13 VAL 37 HA -0.20 0.18 0.85 -0.75 4.13 4.21 2jx8A13 VAL 37 HB -0.13 -0.02 -0.01 -0.04 2.12 1.92 2jx8A13 VAL 37 HG13 -0.10 0.01 0.03 -0.04 0.97 0.87 2jx8A13 VAL 37 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.60 2jx8A13 LEU 38 H -0.11 0.24 0.16 -0.55 8.37 8.11 2jx8A13 LEU 38 HA -0.09 0.09 0.51 -0.75 4.35 4.11 2jx8A13 LEU 38 HB2 -0.12 -0.03 -0.65 -0.04 1.64 0.80 2jx8A13 LEU 38 HB3 -0.09 -0.04 -0.19 -0.04 1.64 1.27 2jx8A13 LEU 38 HG -0.06 0.00 0.11 -0.04 1.64 1.65 2jx8A13 LEU 38 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 2jx8A13 LEU 38 HD23 -0.13 0.04 -0.07 -0.04 0.89 0.68 2jx8A13 GLY 39 H -0.08 0.22 -0.00 -0.55 8.43 8.03 2jx8A13 GLY 39 HA2 -0.07 0.15 0.75 -0.51 4.01 4.33 2jx8A13 GLY 39 HA3 -0.05 -0.08 0.36 -0.51 4.01 3.73 2jx8A13 GLN 40 H -0.04 0.04 0.12 -0.55 8.47 8.05 2jx8A13 GLN 40 HA -0.01 0.12 0.41 -0.75 4.36 4.13 2jx8A13 GLN 40 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 2jx8A13 GLN 40 HB3 0.02 -0.01 0.19 -0.04 2.02 2.18 2jx8A13 GLN 40 HG2 -0.01 0.05 0.06 -0.04 2.40 2.46 2jx8A13 GLN 40 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.43 2jx8A13 GLN 40 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2jx8A13 GLN 40 HE22 -0.00 0.04 0.02 -0.04 7.69 7.70 2jx8A13 HIS 41 H 0.12 0.10 0.17 -0.55 8.41 8.25 2jx8A13 HIS 41 HA -0.03 0.21 0.61 -0.75 4.63 4.66 2jx8A13 HIS 41 HB2 -0.02 -0.08 0.15 -0.04 3.26 3.27 2jx8A13 HIS 41 HB3 -0.02 0.03 0.07 -0.04 3.20 3.24 2jx8A13 HIS 41 HD2 -0.00 0.03 0.05 -0.04 6.97 7.00 2jx8A13 HIS 41 HE1 -0.13 -0.02 -0.02 -0.04 7.75 7.54 2jx8A13 ASP 42 H 0.03 -0.15 -0.32 -0.55 8.40 7.41 2jx8A13 ASP 42 HA 0.03 0.11 0.33 -0.75 4.63 4.34 2jx8A13 ASP 42 HB2 0.00 -0.04 -0.03 -0.04 2.71 2.60 2jx8A13 ASP 42 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 2jx8A13 VAL 43 H 0.01 0.08 -0.02 -0.55 8.24 7.76 2jx8A13 VAL 43 HA 0.00 0.17 0.66 -0.75 4.13 4.21 2jx8A13 VAL 43 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 2jx8A13 VAL 43 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 2jx8A13 VAL 43 HG23 0.01 0.04 -0.31 -0.04 0.95 0.65 2jx8A13 ILE 44 H -0.00 0.05 -0.05 -0.55 8.25 7.69 2jx8A13 ILE 44 HA 0.00 0.12 0.46 -0.75 4.18 4.01 2jx8A13 ILE 44 HB -0.00 -0.12 0.15 -0.04 1.89 1.87 2jx8A13 ILE 44 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 2jx8A13 ILE 44 HG13 -0.01 0.05 -0.16 -0.04 1.21 1.05 2jx8A13 ILE 44 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2jx8A13 ILE 44 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 2jx8A13 SER 45 H 0.00 -0.01 0.12 -0.55 8.46 8.02 2jx8A13 SER 45 HA 0.00 0.04 0.29 -0.75 4.49 4.07 2jx8A13 SER 45 HB2 0.01 0.00 -0.66 -0.04 3.95 3.27 2jx8A13 SER 45 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 2jx8A13 ASP 46 H -0.00 -0.02 0.04 -0.55 8.40 7.87 2jx8A13 ASP 46 HA 0.00 0.28 0.88 -0.75 4.63 5.04 2jx8A13 ASP 46 HB2 0.00 0.03 -0.10 -0.04 2.71 2.61 2jx8A13 ASP 46 HB3 0.00 -0.06 0.20 -0.04 2.70 2.80 2jx8A13 PRO 47 HA -0.01 0.10 0.26 -0.51 4.44 4.28 2jx8A13 PRO 47 HB2 -0.01 0.05 0.04 -0.04 2.28 2.33 2jx8A13 PRO 47 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.97 2jx8A13 PRO 47 HG2 0.00 0.06 0.01 -0.04 2.03 2.06 2jx8A13 PRO 47 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.00 2jx8A13 PRO 47 HD2 0.00 0.22 -0.01 -0.04 3.68 3.85 2jx8A13 PRO 47 HD3 -0.00 0.02 -0.37 -0.04 3.65 3.26