============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 3 1.000 -0.601 -18.620 7.098 -99.200 -91.000 PHE 6 1.000 -5.247 -11.437 8.819 -99.200 -91.000 TYR 9 0.840 -4.801 -8.003 5.723 -99.200 -91.000 TYR 17 0.840 6.873 -0.881 -1.553 -99.200 -91.000 HIS 25 0.900 -2.715 5.511 -11.169 -99.200 -91.000 PHE 26 1.000 3.726 0.738 -11.492 -99.200 -91.000 TYR 37 0.840 -4.897 1.009 -2.020 -99.200 -91.000 HIS 52 0.900 -9.167 4.842 6.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxdA7 PRO 1 HA 0.08 -0.08 0.22 -0.51 4.44 4.16 2jxdA7 PRO 1 HB2 0.40 -0.02 0.07 -0.04 2.28 2.69 2jxdA7 PRO 1 HB3 0.13 -0.22 0.10 -0.04 2.02 1.98 2jxdA7 PRO 1 HG2 0.16 0.05 0.11 -0.04 2.03 2.30 2jxdA7 PRO 1 HG3 0.10 -0.06 0.10 -0.04 2.03 2.13 2jxdA7 PRO 1 HD2 0.11 0.22 0.09 -0.04 3.68 4.06 2jxdA7 PRO 1 HD3 0.08 -0.02 0.06 -0.04 3.65 3.72 2jxdA7 GLN 2 H 0.04 0.33 0.09 -0.55 8.47 8.38 2jxdA7 GLN 2 HA 0.09 0.07 0.47 -0.75 4.36 4.24 2jxdA7 GLN 2 HB2 0.14 0.15 -0.19 -0.04 2.15 2.21 2jxdA7 GLN 2 HB3 0.13 0.00 -0.05 -0.04 2.02 2.06 2jxdA7 GLN 2 HG2 -0.54 0.00 -0.06 -0.04 2.40 1.76 2jxdA7 GLN 2 HG3 -0.11 0.01 0.10 -0.04 2.39 2.34 2jxdA7 GLN 2 HE21 0.05 0.03 0.00 -0.04 6.97 7.01 2jxdA7 GLN 2 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 2jxdA7 PHE 3 H -0.39 0.19 0.10 -0.55 8.34 7.68 2jxdA7 PHE 3 HA -0.11 0.07 0.32 -0.75 4.62 4.15 2jxdA7 PHE 3 HB2 -0.04 0.15 -0.08 -0.04 3.15 3.14 2jxdA7 PHE 3 HB3 -0.05 0.02 0.23 -0.04 3.06 3.22 2jxdA7 PHE 3 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.20 2jxdA7 PHE 3 HE2 0.02 0.01 -0.01 -0.04 7.38 7.37 2jxdA7 PHE 3 HZ 0.03 0.01 -0.00 -0.04 7.32 7.31 2jxdA7 GLY 4 H -0.51 0.02 -0.28 -0.55 8.43 7.12 2jxdA7 GLY 4 HA2 -0.11 0.25 0.72 -0.51 4.01 4.36 2jxdA7 GLY 4 HA3 -0.18 -0.07 0.23 -0.51 4.01 3.48 2jxdA7 LEU 5 H -0.18 0.09 0.09 -0.55 8.37 7.83 2jxdA7 LEU 5 HA -0.17 0.28 0.91 -0.75 4.35 4.62 2jxdA7 LEU 5 HB2 -0.03 0.07 0.08 -0.04 1.64 1.72 2jxdA7 LEU 5 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 2jxdA7 LEU 5 HG -0.01 0.10 -0.43 -0.04 1.64 1.25 2jxdA7 LEU 5 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2jxdA7 LEU 5 HD23 -0.04 -0.04 -0.02 -0.04 0.89 0.75 2jxdA7 PHE 6 H -0.28 -0.15 -0.09 -0.55 8.34 7.27 2jxdA7 PHE 6 HA -0.01 -0.08 0.30 -0.75 4.62 4.07 2jxdA7 PHE 6 HB2 -0.16 0.29 0.18 -0.04 3.15 3.42 2jxdA7 PHE 6 HB3 -0.14 -0.11 -0.01 -0.04 3.06 2.77 2jxdA7 PHE 6 HD2 -0.10 0.12 -0.22 -0.04 7.28 7.04 2jxdA7 PHE 6 HE2 -0.09 0.07 -0.03 -0.04 7.38 7.29 2jxdA7 PHE 6 HZ -0.17 -0.01 -0.01 -0.04 7.32 7.10 2jxdA7 SER 7 H 0.10 0.06 0.10 -0.55 8.46 8.18 2jxdA7 SER 7 HA 0.05 0.17 0.55 -0.75 4.49 4.51 2jxdA7 SER 7 HB2 0.05 0.09 0.02 -0.04 3.95 4.07 2jxdA7 SER 7 HB3 0.04 -0.00 0.10 -0.04 3.93 4.03 2jxdA7 LYS 8 H 0.11 0.08 0.05 -0.55 8.42 8.11 2jxdA7 LYS 8 HA 0.07 0.25 0.60 -0.75 4.32 4.50 2jxdA7 LYS 8 HB2 0.06 0.05 0.13 -0.04 1.87 2.06 2jxdA7 LYS 8 HB3 0.05 0.03 -0.07 -0.04 1.79 1.76 2jxdA7 LYS 8 HG2 0.06 -0.11 -0.02 -0.04 1.46 1.35 2jxdA7 LYS 8 HG3 0.07 0.10 -0.13 -0.04 1.46 1.46 2jxdA7 LYS 8 HD2 0.04 0.04 -0.02 -0.04 1.69 1.71 2jxdA7 LYS 8 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2jxdA7 LYS 8 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2jxdA7 LYS 8 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 2jxdA7 TYR 9 H 0.21 -0.06 -0.24 -0.55 8.29 7.64 2jxdA7 TYR 9 HA 0.10 0.01 0.26 -0.75 4.56 4.17 2jxdA7 TYR 9 HB2 -0.11 0.00 -0.23 -0.04 3.06 2.67 2jxdA7 TYR 9 HB3 -0.07 0.17 0.17 -0.04 2.98 3.20 2jxdA7 TYR 9 HD2 -0.14 0.03 -0.02 -0.04 7.15 6.98 2jxdA7 TYR 9 HE2 -0.23 -0.07 0.04 -0.04 6.85 6.54 2jxdA7 ARG 10 H -0.33 0.21 0.21 -0.55 8.46 7.99 2jxdA7 ARG 10 HA 0.03 0.16 0.89 -0.75 4.34 4.66 2jxdA7 ARG 10 HB2 -0.39 0.06 0.13 -0.04 1.90 1.66 2jxdA7 ARG 10 HB3 -0.10 -0.01 -0.13 -0.04 1.80 1.52 2jxdA7 ARG 10 HG2 0.05 0.06 -0.05 -0.04 1.67 1.68 2jxdA7 ARG 10 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 2jxdA7 ARG 10 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2jxdA7 ARG 10 HD3 -0.15 -0.03 -0.07 -0.04 3.22 2.93 2jxdA7 THR 11 H -0.00 0.19 0.13 -0.55 8.28 8.05 2jxdA7 THR 11 HA -0.06 0.22 1.28 -0.75 4.39 5.08 2jxdA7 THR 11 HB -0.00 0.09 -0.14 -0.04 4.32 4.23 2jxdA7 THR 11 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2jxdA7 PRO 12 HA 0.05 0.06 0.54 -0.51 4.44 4.58 2jxdA7 PRO 12 HB2 0.14 -0.04 -0.12 -0.04 2.28 2.21 2jxdA7 PRO 12 HB3 0.27 0.04 0.04 -0.04 2.02 2.33 2jxdA7 PRO 12 HG2 -0.07 -0.04 -0.03 -0.04 2.03 1.85 2jxdA7 PRO 12 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.02 2jxdA7 PRO 12 HD2 -0.05 0.15 0.15 -0.04 3.68 3.89 2jxdA7 PRO 12 HD3 -0.07 0.10 0.17 -0.04 3.65 3.82 2jxdA7 ASN 13 H -0.05 0.23 0.17 -0.55 8.53 8.33 2jxdA7 ASN 13 HA -0.00 0.19 0.88 -0.75 4.76 5.07 2jxdA7 ASN 13 HB2 -0.10 -0.01 0.17 -0.04 2.88 2.90 2jxdA7 ASN 13 HB3 -0.05 -0.08 0.04 -0.04 2.79 2.65 2jxdA7 ASN 13 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 2jxdA7 ASN 13 HD22 -0.03 -0.05 -0.00 -0.04 7.74 7.61 2jxdA7 CYS 14 H 0.02 0.24 0.00 -0.55 8.50 8.22 2jxdA7 CYS 14 HA 0.09 0.18 0.30 -0.75 4.58 4.40 2jxdA7 CYS 14 HB2 0.05 0.04 0.06 -0.04 2.97 3.07 2jxdA7 CYS 14 HB3 0.09 0.07 0.14 -0.04 2.97 3.23 2jxdA7 SER 15 H -0.09 0.01 -0.94 -0.55 8.46 6.89 2jxdA7 SER 15 HA -0.03 0.14 0.59 -0.75 4.49 4.43 2jxdA7 SER 15 HB2 -0.08 -0.03 0.04 -0.04 3.95 3.83 2jxdA7 SER 15 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 2jxdA7 GLN 16 H -0.22 0.19 -0.06 -0.55 8.47 7.84 2jxdA7 GLN 16 HA -0.10 0.15 0.88 -0.75 4.36 4.53 2jxdA7 GLN 16 HB2 -0.12 0.01 0.07 -0.04 2.15 2.08 2jxdA7 GLN 16 HB3 -0.26 0.01 0.22 -0.04 2.02 1.95 2jxdA7 GLN 16 HG2 -0.23 -0.01 -0.16 -0.04 2.40 1.96 2jxdA7 GLN 16 HG3 -0.07 -0.02 -0.02 -0.04 2.39 2.24 2jxdA7 GLN 16 HE21 -0.12 -0.00 0.04 -0.04 6.97 6.84 2jxdA7 GLN 16 HE22 -0.04 0.01 0.02 -0.04 7.69 7.63 2jxdA7 TYR 17 H -0.01 0.34 -0.41 -0.55 8.29 7.65 2jxdA7 TYR 17 HA 0.01 -0.03 0.15 -0.75 4.56 3.94 2jxdA7 TYR 17 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 2jxdA7 TYR 17 HB3 0.02 -0.09 0.06 -0.04 2.98 2.93 2jxdA7 TYR 17 HD2 -0.01 -0.11 -0.11 -0.04 7.15 6.89 2jxdA7 TYR 17 HE2 -0.02 -0.08 -0.06 -0.04 6.85 6.65 2jxdA7 ARG 18 H 0.11 0.15 0.04 -0.55 8.46 8.21 2jxdA7 ARG 18 HA 0.06 0.29 1.06 -0.75 4.34 4.99 2jxdA7 ARG 18 HB2 0.04 -0.04 0.20 -0.04 1.90 2.06 2jxdA7 ARG 18 HB3 0.04 0.05 0.06 -0.04 1.80 1.91 2jxdA7 ARG 18 HG2 0.03 -0.15 -0.03 -0.04 1.67 1.47 2jxdA7 ARG 18 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 2jxdA7 ARG 18 HD2 0.03 0.11 -0.08 -0.04 3.22 3.25 2jxdA7 ARG 18 HD3 0.01 0.03 0.01 -0.04 3.22 3.24 2jxdA7 LEU 19 H 0.07 0.39 0.14 -0.55 8.37 8.41 2jxdA7 LEU 19 HA 0.06 0.22 0.86 -0.75 4.35 4.74 2jxdA7 LEU 19 HB2 0.05 0.08 0.12 -0.04 1.64 1.84 2jxdA7 LEU 19 HB3 0.03 -0.15 -0.11 -0.04 1.64 1.37 2jxdA7 LEU 19 HG 0.11 0.04 0.01 -0.04 1.64 1.76 2jxdA7 LEU 19 HD13 0.10 0.01 -0.34 -0.04 0.93 0.65 2jxdA7 LEU 19 HD23 0.02 -0.05 0.13 -0.04 0.89 0.95 2jxdA7 PRO 20 HA 0.02 0.17 0.59 -0.51 4.44 4.71 2jxdA7 PRO 20 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 2jxdA7 PRO 20 HB3 0.02 0.05 0.07 -0.04 2.02 2.13 2jxdA7 PRO 20 HG2 0.02 -0.03 -0.13 -0.04 2.03 1.85 2jxdA7 PRO 20 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 2jxdA7 PRO 20 HD2 0.05 0.04 0.11 -0.04 3.68 3.84 2jxdA7 PRO 20 HD3 0.04 0.21 0.10 -0.04 3.65 3.97 2jxdA7 GLY 21 H 0.02 0.02 -0.61 -0.55 8.43 7.32 2jxdA7 GLY 21 HA2 0.00 0.10 0.27 -0.51 4.01 3.87 2jxdA7 GLY 21 HA3 -0.00 0.10 0.44 -0.51 4.01 4.03 2jxdA7 CYS 22 H -0.03 0.29 -0.09 -0.55 8.50 8.13 2jxdA7 CYS 22 HA -0.10 0.09 0.69 -0.75 4.58 4.51 2jxdA7 CYS 22 HB2 -0.05 0.08 0.01 -0.04 2.97 2.96 2jxdA7 CYS 22 HB3 -0.12 0.06 -0.08 -0.04 2.97 2.79 2jxdA7 PRO 23 HA -0.02 0.05 0.58 -0.51 4.44 4.54 2jxdA7 PRO 23 HB2 0.26 -0.00 0.10 -0.04 2.28 2.59 2jxdA7 PRO 23 HB3 0.11 0.07 0.05 -0.04 2.02 2.21 2jxdA7 PRO 23 HG2 0.17 0.09 0.06 -0.04 2.03 2.31 2jxdA7 PRO 23 HG3 0.05 0.05 -0.00 -0.04 2.03 2.08 2jxdA7 PRO 23 HD2 -0.13 0.09 0.17 -0.04 3.68 3.77 2jxdA7 PRO 23 HD3 -0.01 0.07 -0.01 -0.04 3.65 3.65 2jxdA7 ARG 24 H -0.03 0.16 0.17 -0.55 8.46 8.21 2jxdA7 ARG 24 HA -0.01 0.06 0.38 -0.75 4.34 4.02 2jxdA7 ARG 24 HB2 0.05 0.06 -0.06 -0.04 1.90 1.90 2jxdA7 ARG 24 HB3 0.04 0.10 0.08 -0.04 1.80 1.97 2jxdA7 ARG 24 HG2 0.06 0.04 -0.03 -0.04 1.67 1.70 2jxdA7 ARG 24 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 2jxdA7 ARG 24 HD2 0.05 0.04 -0.03 -0.04 3.22 3.24 2jxdA7 ARG 24 HD3 0.04 -0.12 -0.07 -0.04 3.22 3.04 2jxdA7 HIS 25 H -0.10 0.13 0.10 -0.55 8.41 8.00 2jxdA7 HIS 25 HA -0.32 -0.03 0.29 -0.75 4.63 3.83 2jxdA7 HIS 25 HB2 -0.09 0.26 0.09 -0.04 3.26 3.48 2jxdA7 HIS 25 HB3 -0.06 -0.04 0.00 -0.04 3.20 3.06 2jxdA7 HIS 25 HD2 -0.10 -0.07 -0.03 -0.04 6.97 6.73 2jxdA7 HIS 25 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 2jxdA7 PHE 26 H -0.96 0.16 0.13 -0.55 8.34 7.12 2jxdA7 PHE 26 HA -0.10 0.26 0.92 -0.75 4.62 4.95 2jxdA7 PHE 26 HB2 -0.06 -0.01 0.00 -0.04 3.15 3.04 2jxdA7 PHE 26 HB3 -0.04 0.04 0.03 -0.04 3.06 3.05 2jxdA7 PHE 26 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.02 2jxdA7 PHE 26 HE2 -0.05 -0.06 0.02 -0.04 7.38 7.24 2jxdA7 PHE 26 HZ -0.03 -0.02 0.04 -0.04 7.32 7.27 2jxdA7 ASN 27 H 0.09 0.18 -0.10 -0.55 8.53 8.16 2jxdA7 ASN 27 HA 0.04 0.20 1.03 -0.75 4.76 5.27 2jxdA7 ASN 27 HB2 -0.01 -0.01 -0.09 -0.04 2.88 2.73 2jxdA7 ASN 27 HB3 0.02 -0.01 -0.53 -0.04 2.79 2.23 2jxdA7 ASN 27 HD21 -0.06 -0.03 -0.22 -0.04 7.03 6.68 2jxdA7 ASN 27 HD22 -0.23 0.03 -0.25 -0.04 7.74 7.25 2jxdA7 PRO 28 HA -0.03 0.02 0.49 -0.51 4.44 4.41 2jxdA7 PRO 28 HB2 -0.05 0.02 0.10 -0.04 2.28 2.31 2jxdA7 PRO 28 HB3 -0.07 0.04 0.09 -0.04 2.02 2.03 2jxdA7 PRO 28 HG2 -0.03 -0.04 0.08 -0.04 2.03 2.00 2jxdA7 PRO 28 HG3 -0.17 0.04 0.05 -0.04 2.03 1.91 2jxdA7 PRO 28 HD2 0.21 0.11 -0.08 -0.04 3.68 3.88 2jxdA7 PRO 28 HD3 0.17 0.02 -0.24 -0.04 3.65 3.55 2jxdA7 VAL 29 H 0.03 0.48 0.02 -0.55 8.24 8.22 2jxdA7 VAL 29 HA 0.00 0.25 0.42 -0.75 4.13 4.05 2jxdA7 VAL 29 HB -0.00 0.06 0.09 -0.04 2.12 2.23 2jxdA7 VAL 29 HG13 -0.06 -0.02 -0.24 -0.04 0.97 0.62 2jxdA7 VAL 29 HG23 -0.04 -0.04 -0.23 -0.04 0.95 0.60 2jxdA7 CYS 30 H 0.04 0.61 0.37 -0.55 8.50 8.97 2jxdA7 CYS 30 HA 0.03 0.18 0.98 -0.75 4.58 5.02 2jxdA7 CYS 30 HB2 0.00 -0.24 0.26 -0.04 2.97 2.95 2jxdA7 CYS 30 HB3 0.00 0.04 0.06 -0.04 2.97 3.03 2jxdA7 GLY 31 H -0.04 0.36 0.32 -0.55 8.43 8.52 2jxdA7 GLY 31 HA2 0.25 0.10 1.00 -0.51 4.01 4.85 2jxdA7 GLY 31 HA3 0.01 0.12 0.34 -0.51 4.01 3.96 2jxdA7 SER 32 H 0.07 0.64 0.39 -0.55 8.46 9.02 2jxdA7 SER 32 HA 0.03 0.12 0.62 -0.75 4.49 4.51 2jxdA7 SER 32 HB2 0.06 0.08 0.15 -0.04 3.95 4.19 2jxdA7 SER 32 HB3 0.06 0.02 0.08 -0.04 3.93 4.04 2jxdA7 ASP 33 H 0.08 0.06 -0.11 -0.55 8.40 7.88 2jxdA7 ASP 33 HA -0.01 0.25 0.72 -0.75 4.63 4.84 2jxdA7 ASP 33 HB2 0.11 0.08 0.10 -0.04 2.71 2.95 2jxdA7 ASP 33 HB3 -0.05 0.04 -0.00 -0.04 2.70 2.65 2jxdA7 MET 34 H -0.02 0.12 -1.16 -0.55 8.47 6.86 2jxdA7 MET 34 HA -0.08 0.06 0.29 -0.75 4.52 4.05 2jxdA7 MET 34 HB2 -0.03 0.09 -0.16 -0.04 2.15 2.01 2jxdA7 MET 34 HB3 -0.05 -0.03 0.06 -0.04 2.03 1.97 2jxdA7 MET 34 HG2 -0.02 0.10 -0.10 -0.04 2.63 2.57 2jxdA7 MET 34 HG3 -0.02 -0.02 -0.03 -0.04 2.56 2.45 2jxdA7 MET 34 HE3 -0.02 0.00 0.02 -0.04 2.10 2.07 2jxdA7 SER 35 H -0.27 0.18 0.07 -0.55 8.46 7.89 2jxdA7 SER 35 HA -0.24 0.10 0.37 -0.75 4.49 3.97 2jxdA7 SER 35 HB2 -1.32 -0.14 -0.20 -0.04 3.95 2.25 2jxdA7 SER 35 HB3 -0.48 0.05 -0.08 -0.04 3.93 3.37 2jxdA7 THR 36 H -0.19 0.20 0.10 -0.55 8.28 7.85 2jxdA7 THR 36 HA -0.11 0.16 1.10 -0.75 4.39 4.79 2jxdA7 THR 36 HB -0.05 -0.02 0.19 -0.04 4.32 4.40 2jxdA7 THR 36 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2jxdA7 TYR 37 H 0.24 0.69 0.16 -0.55 8.29 8.82 2jxdA7 TYR 37 HA -0.06 0.18 0.68 -0.75 4.56 4.61 2jxdA7 TYR 37 HB2 -0.03 -0.10 0.04 -0.04 3.06 2.94 2jxdA7 TYR 37 HB3 -0.01 0.11 -0.19 -0.04 2.98 2.85 2jxdA7 TYR 37 HD2 -0.01 0.07 -0.29 -0.04 7.15 6.88 2jxdA7 TYR 37 HE2 -0.01 0.01 -0.38 -0.04 6.85 6.42 2jxdA7 ALA 38 H 0.04 0.44 0.32 -0.55 8.40 8.66 2jxdA7 ALA 38 HA -0.15 0.06 0.17 -0.75 4.34 3.66 2jxdA7 ALA 38 HB3 -0.02 0.04 0.32 -0.04 1.41 1.71 2jxdA7 ASN 39 H -0.13 0.20 0.18 -0.55 8.53 8.23 2jxdA7 ASN 39 HA -0.07 0.17 0.45 -0.75 4.76 4.56 2jxdA7 ASN 39 HB2 -0.13 0.01 0.23 -0.04 2.88 2.95 2jxdA7 ASN 39 HB3 -0.18 0.15 -0.00 -0.04 2.79 2.72 2jxdA7 ASN 39 HD21 -0.21 0.21 -0.20 -0.04 7.03 6.79 2jxdA7 ASN 39 HD22 -0.14 0.04 -0.04 -0.04 7.74 7.56 2jxdA7 GLU 40 H -0.04 0.34 0.23 -0.55 8.60 8.59 2jxdA7 GLU 40 HA 0.00 0.06 0.41 -0.75 4.29 4.00 2jxdA7 GLU 40 HB2 0.00 0.10 0.22 -0.04 2.09 2.37 2jxdA7 GLU 40 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 2jxdA7 GLU 40 HG2 0.04 -0.02 0.08 -0.04 2.34 2.39 2jxdA7 GLU 40 HG3 0.02 0.09 0.07 -0.04 2.34 2.48 2jxdA7 CYS 41 H -0.02 -0.16 -0.42 -0.55 8.50 7.35 2jxdA7 CYS 41 HA 0.00 0.27 0.84 -0.75 4.58 4.94 2jxdA7 CYS 41 HB2 0.04 -0.01 -0.03 -0.04 2.97 2.93 2jxdA7 CYS 41 HB3 0.01 0.09 0.01 -0.04 2.97 3.04 2jxdA7 THR 42 H 0.01 -0.18 -0.05 -0.55 8.28 7.50 2jxdA7 THR 42 HA 0.08 0.36 1.25 -0.75 4.39 5.33 2jxdA7 THR 42 HB 0.05 0.13 0.30 -0.04 4.32 4.77 2jxdA7 THR 42 HG23 0.20 0.03 0.01 -0.04 1.22 1.43 2jxdA7 LEU 43 H -0.07 0.55 0.08 -0.55 8.37 8.39 2jxdA7 LEU 43 HA -0.19 0.13 0.44 -0.75 4.35 3.97 2jxdA7 LEU 43 HB2 -0.15 -0.02 -0.03 -0.04 1.64 1.40 2jxdA7 LEU 43 HB3 -0.22 0.01 -0.14 -0.04 1.64 1.24 2jxdA7 LEU 43 HG -0.46 -0.08 -0.10 -0.04 1.64 0.95 2jxdA7 LEU 43 HD13 -0.23 0.02 -0.12 -0.04 0.93 0.55 2jxdA7 LEU 43 HD23 -1.18 0.02 -0.18 -0.04 0.89 -0.50 2jxdA7 CYS 44 H -0.05 0.56 0.07 -0.55 8.50 8.53 2jxdA7 CYS 44 HA -0.02 0.01 0.05 -0.75 4.58 3.86 2jxdA7 CYS 44 HB2 0.01 -0.03 0.08 -0.04 2.97 2.99 2jxdA7 CYS 44 HB3 0.01 0.09 0.07 -0.04 2.97 3.10 2jxdA7 MET 45 H -0.00 0.03 -0.92 -0.55 8.47 7.04 2jxdA7 MET 45 HA 0.00 0.11 0.56 -0.75 4.52 4.44 2jxdA7 MET 45 HB2 0.02 0.09 -0.05 -0.04 2.15 2.16 2jxdA7 MET 45 HB3 0.01 0.01 0.02 -0.04 2.03 2.02 2jxdA7 MET 45 HG2 0.00 -0.02 -0.05 -0.04 2.63 2.52 2jxdA7 MET 45 HG3 0.01 0.13 0.12 -0.04 2.56 2.77 2jxdA7 MET 45 HE3 0.00 0.07 -0.08 -0.04 2.10 2.05 2jxdA7 LYS 46 H 0.02 0.37 -0.08 -0.55 8.42 8.18 2jxdA7 LYS 46 HA 0.03 -0.11 0.35 -0.75 4.32 3.84 2jxdA7 LYS 46 HB2 0.07 0.47 0.27 -0.04 1.87 2.64 2jxdA7 LYS 46 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 2jxdA7 LYS 46 HG2 0.14 -0.11 -0.09 -0.04 1.46 1.36 2jxdA7 LYS 46 HG3 0.08 0.04 -0.17 -0.04 1.46 1.38 2jxdA7 LYS 46 HD2 0.20 0.07 -0.03 -0.04 1.69 1.89 2jxdA7 LYS 46 HD3 0.47 -0.09 -0.12 -0.04 1.68 1.89 2jxdA7 LYS 46 HE2 0.11 0.06 -0.07 -0.04 2.99 3.05 2jxdA7 LYS 46 HE3 0.13 -0.01 -0.11 -0.04 2.99 2.96 2jxdA7 ILE 47 H -0.02 0.73 -0.30 -0.55 8.25 8.11 2jxdA7 ILE 47 HA 0.01 0.05 0.13 -0.75 4.18 3.62 2jxdA7 ILE 47 HB -0.07 -0.08 -0.19 -0.04 1.89 1.50 2jxdA7 ILE 47 HG12 -0.00 0.05 0.08 -0.04 1.49 1.58 2jxdA7 ILE 47 HG13 -0.02 -0.25 0.10 -0.04 1.21 0.99 2jxdA7 ILE 47 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.72 2jxdA7 ILE 47 HD13 -0.04 0.03 -0.04 -0.04 0.88 0.80 2jxdA7 ARG 48 H 0.00 0.37 -0.24 -0.55 8.46 8.03 2jxdA7 ARG 48 HA 0.01 0.02 0.47 -0.75 4.34 4.08 2jxdA7 ARG 48 HB2 0.00 0.04 0.12 -0.04 1.90 2.03 2jxdA7 ARG 48 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 2jxdA7 ARG 48 HG2 0.00 0.52 0.24 -0.04 1.67 2.39 2jxdA7 ARG 48 HG3 0.00 -0.07 0.07 -0.04 1.67 1.64 2jxdA7 ARG 48 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2jxdA7 ARG 48 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2jxdA7 GLU 49 H 0.00 0.10 -0.16 -0.55 8.60 8.00 2jxdA7 GLU 49 HA -0.01 0.06 -0.01 -0.75 4.29 3.57 2jxdA7 GLU 49 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.11 2jxdA7 GLU 49 HB3 -0.00 0.23 0.16 -0.04 1.99 2.33 2jxdA7 GLU 49 HG2 -0.00 -0.08 -0.44 -0.04 2.34 1.77 2jxdA7 GLU 49 HG3 -0.01 0.01 -0.29 -0.04 2.34 2.02 2jxdA7 GLY 50 H 0.00 0.11 0.12 -0.55 8.43 8.12 2jxdA7 GLY 50 HA2 -0.01 0.11 0.50 -0.51 4.01 4.10 2jxdA7 GLY 50 HA3 0.01 -0.10 0.10 -0.51 4.01 3.51 2jxdA7 GLY 51 H 0.00 0.68 0.10 -0.55 8.43 8.67 2jxdA7 GLY 51 HA2 -0.11 0.22 0.71 -0.51 4.01 4.32 2jxdA7 GLY 51 HA3 0.03 -0.08 0.35 -0.51 4.01 3.81 2jxdA7 HIS 52 H 0.07 0.51 0.23 -0.55 8.41 8.68 2jxdA7 HIS 52 HA 0.02 0.18 0.61 -0.75 4.63 4.68 2jxdA7 HIS 52 HB2 0.03 -0.09 -0.29 -0.04 3.26 2.87 2jxdA7 HIS 52 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.14 2jxdA7 HIS 52 HD2 0.04 -0.07 -0.19 -0.04 6.97 6.70 2jxdA7 HIS 52 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2jxdA7 ASN 53 H 0.13 0.14 0.02 -0.55 8.53 8.27 2jxdA7 ASN 53 HA 0.04 0.40 1.13 -0.75 4.76 5.58 2jxdA7 ASN 53 HB2 0.05 -0.06 0.18 -0.04 2.88 3.01 2jxdA7 ASN 53 HB3 0.03 0.03 0.09 -0.04 2.79 2.89 2jxdA7 ASN 53 HD21 0.04 -0.12 -0.37 -0.04 7.03 6.54 2jxdA7 ASN 53 HD22 0.02 0.04 -0.00 -0.04 7.74 7.76 2jxdA7 ILE 54 H 0.04 0.32 -0.15 -0.55 8.25 7.90 2jxdA7 ILE 54 HA 0.06 -0.07 0.29 -0.75 4.18 3.70 2jxdA7 ILE 54 HB -0.11 -0.02 -0.05 -0.04 1.89 1.68 2jxdA7 ILE 54 HG12 -0.03 -0.02 -0.15 -0.04 1.49 1.25 2jxdA7 ILE 54 HG13 0.21 -0.04 -0.12 -0.04 1.21 1.22 2jxdA7 ILE 54 HG23 -0.18 -0.03 -0.38 -0.04 0.93 0.30 2jxdA7 ILE 54 HD13 0.12 0.02 -0.26 -0.04 0.88 0.72 2jxdA7 LYS 55 H 0.02 0.10 0.10 -0.55 8.42 8.09 2jxdA7 LYS 55 HA -0.08 0.39 1.11 -0.75 4.32 4.99 2jxdA7 LYS 55 HB2 -0.00 -0.10 0.05 -0.04 1.87 1.78 2jxdA7 LYS 55 HB3 0.02 0.24 0.00 -0.04 1.79 2.01 2jxdA7 LYS 55 HG2 0.08 0.03 -0.09 -0.04 1.46 1.44 2jxdA7 LYS 55 HG3 0.02 0.16 -0.03 -0.04 1.46 1.57 2jxdA7 LYS 55 HD2 0.03 -0.23 0.22 -0.04 1.69 1.67 2jxdA7 LYS 55 HD3 0.08 0.01 -0.01 -0.04 1.68 1.71 2jxdA7 LYS 55 HE2 -0.05 -0.03 -0.14 -0.04 2.99 2.73 2jxdA7 LYS 55 HE3 -0.05 0.09 -0.07 -0.04 2.99 2.92 2jxdA7 ILE 56 H -0.15 0.36 0.15 -0.55 8.25 8.05 2jxdA7 ILE 56 HA 0.02 -0.06 0.88 -0.75 4.18 4.26 2jxdA7 ILE 56 HB -0.04 0.25 0.13 -0.04 1.89 2.19 2jxdA7 ILE 56 HG12 -0.16 0.09 -0.00 -0.04 1.49 1.38 2jxdA7 ILE 56 HG13 -0.18 -0.07 -0.43 -0.04 1.21 0.48 2jxdA7 ILE 56 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 2jxdA7 ILE 56 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.73 2jxdA7 ILE 57 H -0.01 0.39 0.09 -0.55 8.25 8.17 2jxdA7 ILE 57 HA -0.11 0.17 0.45 -0.75 4.18 3.93 2jxdA7 ILE 57 HB 0.04 -0.05 -0.30 -0.04 1.89 1.54 2jxdA7 ILE 57 HG12 0.06 -0.00 -0.09 -0.04 1.49 1.42 2jxdA7 ILE 57 HG13 0.18 0.01 0.03 -0.04 1.21 1.40 2jxdA7 ILE 57 HG23 0.01 -0.01 -0.33 -0.04 0.93 0.56 2jxdA7 ILE 57 HD13 0.01 0.01 -0.02 -0.04 0.88 0.85 2jxdA7 ARG 58 H -0.04 0.19 0.01 -0.55 8.46 8.06 2jxdA7 ARG 58 HA -0.05 0.30 0.99 -0.75 4.34 4.82 2jxdA7 ARG 58 HB2 -0.01 -0.07 -0.04 -0.04 1.90 1.74 2jxdA7 ARG 58 HB3 -0.01 0.21 -0.03 -0.04 1.80 1.93 2jxdA7 ARG 58 HG2 0.00 0.11 0.01 -0.04 1.67 1.75 2jxdA7 ARG 58 HG3 0.00 0.00 -0.04 -0.04 1.67 1.60 2jxdA7 ARG 58 HD2 -0.02 -0.19 0.13 -0.04 3.22 3.10 2jxdA7 ARG 58 HD3 0.00 0.02 0.03 -0.04 3.22 3.22 2jxdA7 ASN 59 H -0.05 0.22 0.02 -0.55 8.53 8.17 2jxdA7 ASN 59 HA -0.05 0.06 0.38 -0.75 4.76 4.39 2jxdA7 ASN 59 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.95 2jxdA7 ASN 59 HB3 -0.06 0.03 0.03 -0.04 2.79 2.75 2jxdA7 ASN 59 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.89 2jxdA7 ASN 59 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.59 2jxdA7 GLY 60 H -0.02 0.12 -0.72 -0.55 8.43 7.27 2jxdA7 GLY 60 HA2 -0.02 0.10 0.35 -0.51 4.01 3.93 2jxdA7 GLY 60 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 2jxdA7 PRO 61 HA -0.01 0.09 0.32 -0.51 4.44 4.33 2jxdA7 PRO 61 HB2 -0.01 0.00 0.07 -0.04 2.28 2.30 2jxdA7 PRO 61 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2jxdA7 PRO 61 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2jxdA7 PRO 61 HG3 -0.02 0.03 0.10 -0.04 2.03 2.11 2jxdA7 PRO 61 HD2 -0.02 0.07 0.16 -0.04 3.68 3.86 2jxdA7 PRO 61 HD3 -0.03 0.13 0.21 -0.04 3.65 3.91 2jxdA7 CYS 62 H -0.01 0.21 0.13 -0.55 8.50 8.28 2jxdA7 CYS 62 HA -0.00 0.19 0.68 -0.75 4.58 4.70 2jxdA7 CYS 62 HB2 -0.01 0.02 0.11 -0.04 2.97 3.05 2jxdA7 CYS 62 HB3 -0.00 0.01 0.07 -0.04 2.97 3.00