============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 8 1.000 -5.316 -3.202 0.941 -99.200 -91.000 PHE 11 1.000 -7.104 2.437 -6.984 -99.200 -91.000 TYR 18 0.840 -1.582 -11.030 -4.900 -99.200 -91.000 HIS 26 0.900 -2.365 7.096 -7.910 -99.200 -91.000 TYR 57 0.840 -7.136 -7.827 3.809 -99.200 -91.000 PHE 60 1.000 -1.651 -1.918 3.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eqcA9 GLU 6 H 0.03 -0.04 0.19 -0.55 8.60 8.24 2eqcA9 GLU 6 HA 0.06 -0.01 0.23 -0.75 4.29 3.81 2eqcA9 GLU 6 HB2 0.07 -0.02 -0.03 -0.04 2.09 2.07 2eqcA9 GLU 6 HB3 0.04 0.07 0.08 -0.04 1.99 2.14 2eqcA9 GLU 6 HG2 0.04 -0.14 0.07 -0.04 2.34 2.27 2eqcA9 GLU 6 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 2eqcA9 GLU 7 H 0.04 0.06 0.12 -0.55 8.60 8.27 2eqcA9 GLU 7 HA 0.07 0.11 0.44 -0.75 4.29 4.16 2eqcA9 GLU 7 HB2 0.03 -0.03 0.16 -0.04 2.09 2.22 2eqcA9 GLU 7 HB3 0.04 0.09 -0.00 -0.04 1.99 2.07 2eqcA9 GLU 7 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 2eqcA9 GLU 7 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 2eqcA9 GLU 8 H 0.03 0.08 -0.05 -0.55 8.60 8.13 2eqcA9 GLU 8 HA 0.02 0.12 0.38 -0.75 4.29 4.05 2eqcA9 GLU 8 HB2 0.02 -0.06 0.10 -0.04 2.09 2.10 2eqcA9 GLU 8 HB3 0.01 0.16 -0.05 -0.04 1.99 2.07 2eqcA9 GLU 8 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2eqcA9 GLU 8 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2eqcA9 ILE 9 H 0.05 0.00 -0.42 -0.55 8.25 7.33 2eqcA9 ILE 9 HA -0.08 0.13 0.38 -0.75 4.18 3.85 2eqcA9 ILE 9 HB 0.11 0.06 0.14 -0.04 1.89 2.16 2eqcA9 ILE 9 HG12 0.26 0.06 -0.02 -0.04 1.49 1.75 2eqcA9 ILE 9 HG13 0.08 -0.04 0.01 -0.04 1.21 1.21 2eqcA9 ILE 9 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 2eqcA9 ILE 9 HD13 0.10 0.01 -0.01 -0.04 0.88 0.94 2eqcA9 ARG 10 H 0.15 0.52 0.02 -0.55 8.46 8.60 2eqcA9 ARG 10 HA 0.59 -0.03 0.37 -0.75 4.34 4.52 2eqcA9 ARG 10 HB2 0.27 -0.01 0.03 -0.04 1.90 2.15 2eqcA9 ARG 10 HB3 0.41 -0.01 0.14 -0.04 1.80 2.29 2eqcA9 ARG 10 HG2 0.13 0.16 0.26 -0.04 1.67 2.18 2eqcA9 ARG 10 HG3 0.12 0.06 0.01 -0.04 1.67 1.81 2eqcA9 ARG 10 HD2 0.19 -0.04 -0.01 -0.04 3.22 3.32 2eqcA9 ARG 10 HD3 0.10 -0.09 0.02 -0.04 3.22 3.21 2eqcA9 GLU 11 H 0.08 0.43 -0.37 -0.55 8.60 8.19 2eqcA9 GLU 11 HA 0.06 -0.00 0.37 -0.75 4.29 3.97 2eqcA9 GLU 11 HB2 0.04 0.10 0.12 -0.04 2.09 2.31 2eqcA9 GLU 11 HB3 0.02 0.13 0.06 -0.04 1.99 2.16 2eqcA9 GLU 11 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2eqcA9 GLU 11 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.31 2eqcA9 ALA 12 H -0.03 0.47 -0.28 -0.55 8.40 8.01 2eqcA9 ALA 12 HA -0.02 0.03 0.48 -0.75 4.34 4.08 2eqcA9 ALA 12 HB3 -0.17 0.02 0.15 -0.04 1.41 1.36 2eqcA9 PHE 13 H -0.07 0.47 -0.06 -0.55 8.34 8.12 2eqcA9 PHE 13 HA 0.03 -0.04 0.37 -0.75 4.62 4.22 2eqcA9 PHE 13 HB2 0.08 0.19 0.18 -0.04 3.15 3.57 2eqcA9 PHE 13 HB3 0.05 -0.03 -0.02 -0.04 3.06 3.02 2eqcA9 PHE 13 HD2 0.08 -0.01 -0.03 -0.04 7.28 7.27 2eqcA9 PHE 13 HE2 -0.33 -0.03 -0.06 -0.04 7.38 6.93 2eqcA9 PHE 13 HZ -1.46 -0.01 -0.08 -0.04 7.32 5.73 2eqcA9 ARG 14 H 0.16 0.39 -0.29 -0.55 8.46 8.17 2eqcA9 ARG 14 HA 0.08 0.17 0.40 -0.75 4.34 4.24 2eqcA9 ARG 14 HB2 0.07 0.06 0.14 -0.04 1.90 2.13 2eqcA9 ARG 14 HB3 0.04 0.02 -0.07 -0.04 1.80 1.74 2eqcA9 ARG 14 HG2 0.03 0.07 0.08 -0.04 1.67 1.80 2eqcA9 ARG 14 HG3 0.03 -0.07 0.02 -0.04 1.67 1.61 2eqcA9 ARG 14 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2eqcA9 ARG 14 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 2eqcA9 VAL 15 H 0.06 0.28 -0.31 -0.55 8.24 7.71 2eqcA9 VAL 15 HA -0.03 -0.04 0.30 -0.75 4.13 3.60 2eqcA9 VAL 15 HB 0.02 0.18 0.14 -0.04 2.12 2.42 2eqcA9 VAL 15 HG13 -0.19 -0.03 -0.08 -0.04 0.97 0.62 2eqcA9 VAL 15 HG23 -0.01 0.02 0.13 -0.04 0.95 1.04 2eqcA9 PHE 16 H 0.20 0.22 -0.48 -0.55 8.34 7.73 2eqcA9 PHE 16 HA 0.02 0.10 0.74 -0.75 4.62 4.73 2eqcA9 PHE 16 HB2 0.06 0.04 0.10 -0.04 3.15 3.31 2eqcA9 PHE 16 HB3 0.04 -0.09 -0.02 -0.04 3.06 2.95 2eqcA9 PHE 16 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 2eqcA9 PHE 16 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.25 2eqcA9 PHE 16 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.16 2eqcA9 ASP 17 H 0.24 0.32 0.14 -0.55 8.40 8.54 2eqcA9 ASP 17 HA 0.09 -0.05 0.40 -0.75 4.63 4.32 2eqcA9 ASP 17 HB2 0.11 0.04 0.08 -0.04 2.71 2.89 2eqcA9 ASP 17 HB3 0.03 -0.02 -0.11 -0.04 2.70 2.56 2eqcA9 LYS 18 H 0.04 0.14 0.09 -0.55 8.42 8.13 2eqcA9 LYS 18 HA 0.01 0.10 0.87 -0.75 4.32 4.55 2eqcA9 LYS 18 HB2 0.00 -0.09 0.04 -0.04 1.87 1.79 2eqcA9 LYS 18 HB3 0.01 0.17 -0.11 -0.04 1.79 1.82 2eqcA9 LYS 18 HG2 0.03 0.04 0.18 -0.04 1.46 1.66 2eqcA9 LYS 18 HG3 0.01 -0.05 0.20 -0.04 1.46 1.58 2eqcA9 LYS 18 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 2eqcA9 LYS 18 HD3 0.01 0.05 0.06 -0.04 1.68 1.76 2eqcA9 LYS 18 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2eqcA9 LYS 18 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 2eqcA9 ASP 19 H -0.01 0.13 -0.00 -0.55 8.40 7.97 2eqcA9 ASP 19 HA -0.02 -0.08 0.40 -0.75 4.63 4.17 2eqcA9 ASP 19 HB2 -0.01 0.18 -0.22 -0.04 2.71 2.61 2eqcA9 ASP 19 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 2eqcA9 GLY 20 H -0.04 0.05 0.05 -0.55 8.43 7.94 2eqcA9 GLY 20 HA2 -0.05 -0.08 0.32 -0.51 4.01 3.70 2eqcA9 GLY 20 HA3 -0.03 0.25 0.85 -0.51 4.01 4.57 2eqcA9 ASN 21 H -0.07 0.06 0.08 -0.55 8.53 8.04 2eqcA9 ASN 21 HA -0.16 -0.09 0.43 -0.75 4.76 4.19 2eqcA9 ASN 21 HB2 -0.05 0.16 -0.46 -0.04 2.88 2.49 2eqcA9 ASN 21 HB3 -0.08 0.16 0.01 -0.04 2.79 2.83 2eqcA9 ASN 21 HD21 -0.18 -0.12 0.10 -0.04 7.03 6.80 2eqcA9 ASN 21 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 2eqcA9 GLY 22 H -0.36 0.07 0.15 -0.55 8.43 7.74 2eqcA9 GLY 22 HA2 -0.17 0.15 0.53 -0.51 4.01 4.02 2eqcA9 GLY 22 HA3 -0.28 -0.02 0.33 -0.51 4.01 3.53 2eqcA9 TYR 23 H -0.61 0.05 0.05 -0.55 8.29 7.22 2eqcA9 TYR 23 HA -0.15 0.17 0.89 -0.75 4.56 4.72 2eqcA9 TYR 23 HB2 -0.07 0.42 0.26 -0.04 3.06 3.63 2eqcA9 TYR 23 HB3 -0.05 -0.23 0.07 -0.04 2.98 2.74 2eqcA9 TYR 23 HD2 -0.03 0.02 -0.28 -0.04 7.15 6.82 2eqcA9 TYR 23 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.74 2eqcA9 ILE 24 H -0.01 0.19 0.18 -0.55 8.25 8.06 2eqcA9 ILE 24 HA 0.06 0.21 0.87 -0.75 4.18 4.57 2eqcA9 ILE 24 HB 0.02 -0.10 0.14 -0.04 1.89 1.91 2eqcA9 ILE 24 HG12 -0.17 -0.02 -0.01 -0.04 1.49 1.24 2eqcA9 ILE 24 HG13 0.00 0.03 -0.11 -0.04 1.21 1.09 2eqcA9 ILE 24 HG23 0.00 0.04 -0.09 -0.04 0.93 0.84 2eqcA9 ILE 24 HD13 0.19 -0.00 -0.05 -0.04 0.88 0.98 2eqcA9 SER 25 H -0.02 0.14 0.16 -0.55 8.46 8.20 2eqcA9 SER 25 HA -0.02 0.15 0.68 -0.75 4.49 4.55 2eqcA9 SER 25 HB2 -0.03 -0.03 0.22 -0.04 3.95 4.07 2eqcA9 SER 25 HB3 -0.02 0.14 0.13 -0.04 3.93 4.14 2eqcA9 ALA 26 H -0.02 0.35 0.35 -0.55 8.40 8.54 2eqcA9 ALA 26 HA 0.03 0.16 0.71 -0.75 4.34 4.49 2eqcA9 ALA 26 HB3 0.00 0.13 0.04 -0.04 1.41 1.54 2eqcA9 ALA 27 H -0.02 0.04 0.06 -0.55 8.40 7.93 2eqcA9 ALA 27 HA 0.01 0.20 0.58 -0.75 4.34 4.38 2eqcA9 ALA 27 HB3 -0.01 0.04 0.07 -0.04 1.41 1.46 2eqcA9 ASP 28 H -0.07 -0.02 -0.25 -0.55 8.40 7.51 2eqcA9 ASP 28 HA -0.17 0.19 0.55 -0.75 4.63 4.45 2eqcA9 ASP 28 HB2 -0.28 -0.02 0.04 -0.04 2.71 2.40 2eqcA9 ASP 28 HB3 -0.29 0.01 -0.03 -0.04 2.70 2.34 2eqcA9 LEU 29 H -0.02 0.06 -0.47 -0.55 8.37 7.39 2eqcA9 LEU 29 HA 0.01 0.09 0.30 -0.75 4.35 3.99 2eqcA9 LEU 29 HB2 0.08 0.13 0.13 -0.04 1.64 1.94 2eqcA9 LEU 29 HB3 0.07 0.09 0.08 -0.04 1.64 1.85 2eqcA9 LEU 29 HG 0.17 0.02 -0.22 -0.04 1.64 1.57 2eqcA9 LEU 29 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 2eqcA9 LEU 29 HD23 0.34 0.00 -0.04 -0.04 0.89 1.14 2eqcA9 ARG 30 H 0.05 0.26 -0.27 -0.55 8.46 7.94 2eqcA9 ARG 30 HA 0.04 0.05 0.34 -0.75 4.34 4.02 2eqcA9 ARG 30 HB2 0.03 0.05 0.06 -0.04 1.90 2.00 2eqcA9 ARG 30 HB3 0.04 0.09 0.03 -0.04 1.80 1.92 2eqcA9 ARG 30 HG2 -0.02 -0.04 -0.18 -0.04 1.67 1.40 2eqcA9 ARG 30 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 2eqcA9 ARG 30 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2eqcA9 ARG 30 HD3 -0.01 0.05 -0.11 -0.04 3.22 3.11 2eqcA9 HIS 31 H 0.14 0.17 -0.47 -0.55 8.41 7.71 2eqcA9 HIS 31 HA 0.05 0.01 0.31 -0.75 4.63 4.25 2eqcA9 HIS 31 HB2 -0.04 0.03 0.12 -0.04 3.26 3.34 2eqcA9 HIS 31 HB3 0.19 0.03 -0.04 -0.04 3.20 3.34 2eqcA9 HIS 31 HD2 0.01 0.06 0.03 -0.04 6.97 7.02 2eqcA9 HIS 31 HE1 0.06 0.00 0.00 -0.04 7.75 7.77 2eqcA9 VAL 32 H 0.11 0.44 -0.77 -0.55 8.24 7.46 2eqcA9 VAL 32 HA 0.16 0.12 0.63 -0.75 4.13 4.29 2eqcA9 VAL 32 HB -0.01 0.09 0.03 -0.04 2.12 2.19 2eqcA9 VAL 32 HG13 0.01 -0.05 0.03 -0.04 0.97 0.91 2eqcA9 VAL 32 HG23 0.19 -0.04 -0.06 -0.04 0.95 1.00 2eqcA9 MET 33 H 0.04 0.46 -0.10 -0.55 8.47 8.33 2eqcA9 MET 33 HA 0.03 -0.05 0.23 -0.75 4.52 3.97 2eqcA9 MET 33 HB2 0.01 0.11 0.12 -0.04 2.15 2.35 2eqcA9 MET 33 HB3 0.01 0.17 -0.03 -0.04 2.03 2.14 2eqcA9 MET 33 HG2 0.05 0.02 0.09 -0.04 2.63 2.74 2eqcA9 MET 33 HG3 0.03 -0.08 0.09 -0.04 2.56 2.55 2eqcA9 MET 33 HE3 0.11 -0.01 -0.11 -0.04 2.10 2.04 2eqcA9 THR 34 H 0.01 0.21 -0.40 -0.55 8.28 7.55 2eqcA9 THR 34 HA -0.00 -0.04 0.13 -0.75 4.39 3.72 2eqcA9 THR 34 HB 0.02 0.05 -0.08 -0.04 4.32 4.27 2eqcA9 THR 34 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.13 2eqcA9 ASN 35 H 0.02 0.33 -0.70 -0.55 8.53 7.64 2eqcA9 ASN 35 HA 0.00 0.18 0.95 -0.75 4.76 5.15 2eqcA9 ASN 35 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 2eqcA9 ASN 35 HB3 -0.00 -0.02 -0.03 -0.04 2.79 2.70 2eqcA9 ASN 35 HD21 -0.00 0.03 0.06 -0.04 7.03 7.08 2eqcA9 ASN 35 HD22 -0.00 -0.05 -0.01 -0.04 7.74 7.64 2eqcA9 LEU 36 H -0.00 0.50 0.17 -0.55 8.37 8.50 2eqcA9 LEU 36 HA -0.02 -0.02 0.30 -0.75 4.35 3.85 2eqcA9 LEU 36 HB2 -0.11 -0.07 0.03 -0.04 1.64 1.45 2eqcA9 LEU 36 HB3 -0.05 0.07 -0.10 -0.04 1.64 1.53 2eqcA9 LEU 36 HG 0.03 0.06 -0.37 -0.04 1.64 1.31 2eqcA9 LEU 36 HD13 0.13 -0.03 -0.17 -0.04 0.93 0.82 2eqcA9 LEU 36 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.63 2eqcA9 GLY 37 H 0.01 0.55 -0.70 -0.55 8.43 7.75 2eqcA9 GLY 37 HA2 0.01 0.07 0.53 -0.51 4.01 4.11 2eqcA9 GLY 37 HA3 0.02 -0.18 0.30 -0.51 4.01 3.64 2eqcA9 GLU 38 H 0.01 0.05 0.06 -0.55 8.60 8.17 2eqcA9 GLU 38 HA 0.00 0.32 0.82 -0.75 4.29 4.68 2eqcA9 GLU 38 HB2 -0.00 -0.04 -0.05 -0.04 2.09 1.96 2eqcA9 GLU 38 HB3 -0.00 -0.00 -0.11 -0.04 1.99 1.84 2eqcA9 GLU 38 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.35 2eqcA9 GLU 38 HG3 -0.00 0.11 -0.10 -0.04 2.34 2.31 2eqcA9 LYS 39 H -0.00 0.18 0.06 -0.55 8.42 8.10 2eqcA9 LYS 39 HA -0.01 0.08 0.62 -0.75 4.32 4.26 2eqcA9 LYS 39 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 2eqcA9 LYS 39 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2eqcA9 LYS 39 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2eqcA9 LYS 39 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.31 2eqcA9 LYS 39 HD2 -0.00 0.00 0.06 -0.04 1.69 1.71 2eqcA9 LYS 39 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2eqcA9 LYS 39 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2eqcA9 LYS 39 HE3 -0.00 0.06 0.03 -0.04 2.99 3.03 2eqcA9 LEU 40 H -0.00 0.21 0.12 -0.55 8.37 8.15 2eqcA9 LEU 40 HA -0.00 0.17 0.66 -0.75 4.35 4.43 2eqcA9 LEU 40 HB2 -0.00 0.02 0.01 -0.04 1.64 1.63 2eqcA9 LEU 40 HB3 -0.00 -0.12 0.11 -0.04 1.64 1.58 2eqcA9 LEU 40 HG -0.00 0.01 -0.24 -0.04 1.64 1.37 2eqcA9 LEU 40 HD13 0.00 0.07 -0.05 -0.04 0.93 0.91 2eqcA9 LEU 40 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.81 2eqcA9 THR 41 H -0.00 0.11 0.13 -0.55 8.28 7.97 2eqcA9 THR 41 HA -0.01 0.19 0.63 -0.75 4.39 4.45 2eqcA9 THR 41 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 2eqcA9 THR 41 HG23 -0.00 0.04 0.03 -0.04 1.22 1.24 2eqcA9 ASP 42 H -0.00 0.22 0.14 -0.55 8.40 8.21 2eqcA9 ASP 42 HA -0.00 0.09 0.28 -0.75 4.63 4.25 2eqcA9 ASP 42 HB2 0.00 0.07 0.00 -0.04 2.71 2.73 2eqcA9 ASP 42 HB3 -0.00 0.07 0.13 -0.04 2.70 2.86 2eqcA9 GLU 43 H -0.00 0.07 -0.19 -0.55 8.60 7.93 2eqcA9 GLU 43 HA -0.00 0.08 0.32 -0.75 4.29 3.94 2eqcA9 GLU 43 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2eqcA9 GLU 43 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 2eqcA9 GLU 43 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 2eqcA9 GLU 43 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2eqcA9 GLU 44 H -0.00 0.05 -0.12 -0.55 8.60 7.98 2eqcA9 GLU 44 HA -0.01 0.04 0.38 -0.75 4.29 3.96 2eqcA9 GLU 44 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 2eqcA9 GLU 44 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 2eqcA9 GLU 44 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.30 2eqcA9 GLU 44 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 2eqcA9 VAL 45 H -0.00 0.48 -0.10 -0.55 8.24 8.07 2eqcA9 VAL 45 HA 0.01 -0.02 0.27 -0.75 4.13 3.63 2eqcA9 VAL 45 HB 0.00 0.13 -0.01 -0.04 2.12 2.20 2eqcA9 VAL 45 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.84 2eqcA9 VAL 45 HG23 0.00 -0.04 -0.28 -0.04 0.95 0.59 2eqcA9 ASP 46 H 0.00 0.61 -0.56 -0.55 8.40 7.91 2eqcA9 ASP 46 HA 0.01 -0.03 0.44 -0.75 4.63 4.29 2eqcA9 ASP 46 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 2eqcA9 ASP 46 HB3 0.00 0.11 0.26 -0.04 2.70 3.03 2eqcA9 GLU 47 H -0.00 0.41 0.18 -0.55 8.60 8.65 2eqcA9 GLU 47 HA -0.00 -0.00 0.40 -0.75 4.29 3.93 2eqcA9 GLU 47 HB2 -0.01 0.06 0.20 -0.04 2.09 2.31 2eqcA9 GLU 47 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.90 2eqcA9 GLU 47 HG2 -0.01 0.01 0.05 -0.04 2.34 2.34 2eqcA9 GLU 47 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.34 2eqcA9 MET 48 H -0.00 0.51 -0.57 -0.55 8.47 7.86 2eqcA9 MET 48 HA -0.02 0.03 0.34 -0.75 4.52 4.11 2eqcA9 MET 48 HB2 0.00 0.12 0.04 -0.04 2.15 2.28 2eqcA9 MET 48 HB3 0.01 -0.04 -0.07 -0.04 2.03 1.89 2eqcA9 MET 48 HG2 -0.04 0.01 -0.01 -0.04 2.63 2.56 2eqcA9 MET 48 HG3 -0.02 -0.02 -0.09 -0.04 2.56 2.39 2eqcA9 MET 48 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 2eqcA9 ILE 49 H 0.01 0.59 -0.18 -0.55 8.25 8.12 2eqcA9 ILE 49 HA 0.04 0.05 0.82 -0.75 4.18 4.32 2eqcA9 ILE 49 HB 0.02 0.11 0.09 -0.04 1.89 2.07 2eqcA9 ILE 49 HG12 0.07 -0.09 -0.03 -0.04 1.49 1.40 2eqcA9 ILE 49 HG13 0.04 0.25 0.07 -0.04 1.21 1.52 2eqcA9 ILE 49 HG23 0.03 -0.06 0.01 -0.04 0.93 0.88 2eqcA9 ILE 49 HD13 0.03 -0.02 0.03 -0.04 0.88 0.89 2eqcA9 ARG 50 H 0.00 0.58 0.11 -0.55 8.46 8.59 2eqcA9 ARG 50 HA -0.00 0.04 0.31 -0.75 4.34 3.94 2eqcA9 ARG 50 HB2 -0.00 0.01 0.01 -0.04 1.90 1.87 2eqcA9 ARG 50 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 2eqcA9 ARG 50 HG2 -0.01 0.08 0.07 -0.04 1.67 1.77 2eqcA9 ARG 50 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 2eqcA9 ARG 50 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 2eqcA9 ARG 50 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2eqcA9 GLU 51 H -0.01 0.24 -0.58 -0.55 8.60 7.71 2eqcA9 GLU 51 HA -0.01 0.07 0.40 -0.75 4.29 4.00 2eqcA9 GLU 51 HB2 -0.02 0.04 0.03 -0.04 2.09 2.10 2eqcA9 GLU 51 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.83 2eqcA9 GLU 51 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 2eqcA9 GLU 51 HG3 -0.02 0.12 0.02 -0.04 2.34 2.42 2eqcA9 ALA 52 H -0.01 0.12 -0.19 -0.55 8.40 7.78 2eqcA9 ALA 52 HA -0.00 -0.00 0.37 -0.75 4.34 3.95 2eqcA9 ALA 52 HB3 0.04 -0.02 0.11 -0.04 1.41 1.49 2eqcA9 ASP 53 H 0.00 0.27 -0.05 -0.55 8.40 8.07 2eqcA9 ASP 53 HA -0.04 -0.03 0.36 -0.75 4.63 4.17 2eqcA9 ASP 53 HB2 -0.03 -0.18 -0.19 -0.04 2.71 2.27 2eqcA9 ASP 53 HB3 -0.01 0.14 0.00 -0.04 2.70 2.79 2eqcA9 ILE 54 H -0.03 0.03 0.42 -0.55 8.25 8.12 2eqcA9 ILE 54 HA -0.01 0.25 0.89 -0.75 4.18 4.55 2eqcA9 ILE 54 HB -0.01 -0.10 0.18 -0.04 1.89 1.92 2eqcA9 ILE 54 HG12 -0.01 0.26 0.21 -0.04 1.49 1.90 2eqcA9 ILE 54 HG13 -0.02 -0.16 0.09 -0.04 1.21 1.08 2eqcA9 ILE 54 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 2eqcA9 ILE 54 HD13 -0.01 -0.04 0.02 -0.04 0.88 0.81 2eqcA9 ASP 55 H -0.04 0.02 0.08 -0.55 8.40 7.91 2eqcA9 ASP 55 HA -0.02 0.23 0.66 -0.75 4.63 4.75 2eqcA9 ASP 55 HB2 -0.02 -0.04 -0.11 -0.04 2.71 2.50 2eqcA9 ASP 55 HB3 -0.02 -0.09 0.08 -0.04 2.70 2.63 2eqcA9 GLY 56 H -0.01 0.09 0.11 -0.55 8.43 8.07 2eqcA9 GLY 56 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 2eqcA9 GLY 56 HA3 -0.03 -0.05 0.32 -0.51 4.01 3.73 2eqcA9 ASP 57 H -0.01 0.05 0.13 -0.55 8.40 8.02 2eqcA9 ASP 57 HA -0.01 0.10 0.38 -0.75 4.63 4.35 2eqcA9 ASP 57 HB2 -0.01 -0.09 0.08 -0.04 2.71 2.64 2eqcA9 ASP 57 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 2eqcA9 GLY 58 H -0.04 -0.08 -0.12 -0.55 8.43 7.64 2eqcA9 GLY 58 HA2 -0.04 0.21 0.25 -0.51 4.01 3.93 2eqcA9 GLY 58 HA3 -0.02 0.10 0.53 -0.51 4.01 4.10 2eqcA9 GLN 59 H -0.11 0.31 0.12 -0.55 8.47 8.25 2eqcA9 GLN 59 HA -0.07 -0.03 0.94 -0.75 4.36 4.45 2eqcA9 GLN 59 HB2 -0.31 -0.04 -0.04 -0.04 2.15 1.72 2eqcA9 GLN 59 HB3 -0.22 0.36 0.04 -0.04 2.02 2.16 2eqcA9 GLN 59 HG2 -0.02 0.06 -0.11 -0.04 2.40 2.29 2eqcA9 GLN 59 HG3 -0.04 -0.14 0.06 -0.04 2.39 2.22 2eqcA9 GLN 59 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 2eqcA9 GLN 59 HE22 -0.02 0.01 -0.12 -0.04 7.69 7.52 2eqcA9 VAL 60 H -0.06 0.17 -0.02 -0.55 8.24 7.78 2eqcA9 VAL 60 HA -0.04 0.13 0.76 -0.75 4.13 4.23 2eqcA9 VAL 60 HB 0.10 0.02 -0.04 -0.04 2.12 2.17 2eqcA9 VAL 60 HG13 0.24 0.00 -0.10 -0.04 0.97 1.07 2eqcA9 VAL 60 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 2eqcA9 ASN 61 H -0.01 0.17 0.10 -0.55 8.53 8.24 2eqcA9 ASN 61 HA 0.08 0.15 0.75 -0.75 4.76 4.98 2eqcA9 ASN 61 HB2 0.06 -0.16 0.03 -0.04 2.88 2.77 2eqcA9 ASN 61 HB3 0.15 0.02 0.07 -0.04 2.79 2.99 2eqcA9 ASN 61 HD21 0.15 -0.01 -0.03 -0.04 7.03 7.10 2eqcA9 ASN 61 HD22 -0.05 0.05 -0.06 -0.04 7.74 7.64 2eqcA9 TYR 62 H 0.13 0.23 0.18 -0.55 8.29 8.28 2eqcA9 TYR 62 HA -0.32 0.11 0.38 -0.75 4.56 3.99 2eqcA9 TYR 62 HB2 -0.22 0.18 0.23 -0.04 3.06 3.21 2eqcA9 TYR 62 HB3 -0.05 -0.10 0.23 -0.04 2.98 3.02 2eqcA9 TYR 62 HD2 -0.21 -0.02 0.01 -0.04 7.15 6.88 2eqcA9 TYR 62 HE2 0.16 0.00 0.01 -0.04 6.85 6.98 2eqcA9 GLU 63 H 0.21 0.15 0.00 -0.55 8.60 8.42 2eqcA9 GLU 63 HA -0.05 0.10 0.37 -0.75 4.29 3.95 2eqcA9 GLU 63 HB2 0.10 -0.06 0.10 -0.04 2.09 2.20 2eqcA9 GLU 63 HB3 0.05 0.09 -0.07 -0.04 1.99 2.02 2eqcA9 GLU 63 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 2eqcA9 GLU 63 HG3 0.21 -0.02 0.05 -0.04 2.34 2.55 2eqcA9 ASP 64 H 0.06 -0.00 -0.34 -0.55 8.40 7.57 2eqcA9 ASP 64 HA 0.02 0.08 0.35 -0.75 4.63 4.33 2eqcA9 ASP 64 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 2eqcA9 ASP 64 HB3 0.05 -0.04 0.09 -0.04 2.70 2.76 2eqcA9 PHE 65 H 0.15 0.50 -0.43 -0.55 8.34 8.02 2eqcA9 PHE 65 HA 0.03 0.05 0.50 -0.75 4.62 4.45 2eqcA9 PHE 65 HB2 0.14 -0.01 0.02 -0.04 3.15 3.27 2eqcA9 PHE 65 HB3 0.11 0.13 0.23 -0.04 3.06 3.48 2eqcA9 PHE 65 HD2 0.13 -0.02 -0.13 -0.04 7.28 7.22 2eqcA9 PHE 65 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.20 2eqcA9 PHE 65 HZ -0.09 0.04 -0.10 -0.04 7.32 7.12 2eqcA9 VAL 66 H 0.12 0.56 0.14 -0.55 8.24 8.50 2eqcA9 VAL 66 HA 0.02 0.02 0.37 -0.75 4.13 3.78 2eqcA9 VAL 66 HB -0.03 -0.01 0.11 -0.04 2.12 2.15 2eqcA9 VAL 66 HG13 -0.08 -0.01 0.07 -0.04 0.97 0.90 2eqcA9 VAL 66 HG23 -0.14 0.09 0.07 -0.04 0.95 0.93 2eqcA9 GLN 67 H -0.03 0.21 -1.01 -0.55 8.47 7.09 2eqcA9 GLN 67 HA -0.04 0.09 0.71 -0.75 4.36 4.37 2eqcA9 GLN 67 HB2 -0.02 0.13 0.12 -0.04 2.15 2.34 2eqcA9 GLN 67 HB3 -0.03 0.02 0.00 -0.04 2.02 1.98 2eqcA9 GLN 67 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 2eqcA9 GLN 67 HG3 -0.01 -0.02 -0.05 -0.04 2.39 2.27 2eqcA9 GLN 67 HE21 0.01 0.02 -0.12 -0.04 6.97 6.84 2eqcA9 GLN 67 HE22 0.02 -0.06 -0.13 -0.04 7.69 7.47 2eqcA9 MET 68 H -0.08 0.61 0.19 -0.55 8.47 8.64 2eqcA9 MET 68 HA -0.07 0.01 0.39 -0.75 4.52 4.09 2eqcA9 MET 68 HB2 -0.09 -0.01 0.11 -0.04 2.15 2.12 2eqcA9 MET 68 HB3 -0.06 0.00 0.15 -0.04 2.03 2.08 2eqcA9 MET 68 HG2 -0.07 0.01 0.13 -0.04 2.63 2.66 2eqcA9 MET 68 HG3 -0.25 0.17 0.25 -0.04 2.56 2.68 2eqcA9 MET 68 HE3 0.04 -0.04 0.03 -0.04 2.10 2.08 2eqcA9 MET 69 H -0.22 0.27 -0.66 -0.55 8.47 7.31 2eqcA9 MET 69 HA -0.21 0.10 0.64 -0.75 4.52 4.30 2eqcA9 MET 69 HB2 -0.30 -0.02 -0.00 -0.04 2.15 1.79 2eqcA9 MET 69 HB3 -0.24 -0.02 -0.05 -0.04 2.03 1.67 2eqcA9 MET 69 HG2 -0.97 0.10 -0.04 -0.04 2.63 1.68 2eqcA9 MET 69 HG3 -1.69 -0.11 -0.13 -0.04 2.56 0.60 2eqcA9 MET 69 HE3 -0.44 -0.00 -0.07 -0.04 2.10 1.54 2eqcA9 THR 70 H -0.10 0.18 -0.23 -0.55 8.28 7.58 2eqcA9 THR 70 HA -0.04 0.05 0.47 -0.75 4.39 4.11 2eqcA9 THR 70 HB -0.04 -0.01 0.31 -0.04 4.32 4.54 2eqcA9 THR 70 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.09 2eqcA9 ALA 71 H -0.05 0.51 0.09 -0.55 8.40 8.41 2eqcA9 ALA 71 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 2eqcA9 ALA 71 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 2eqcA9 LYS 72 H -0.06 0.13 -0.52 -0.55 8.42 7.42 2eqcA9 LYS 72 HA -0.03 0.15 0.58 -0.75 4.32 4.26 2eqcA9 LYS 72 HB2 -0.04 -0.07 -0.03 -0.04 1.87 1.68 2eqcA9 LYS 72 HB3 -0.06 0.20 0.08 -0.04 1.79 1.97 2eqcA9 LYS 72 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.42 2eqcA9 LYS 72 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2eqcA9 LYS 72 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 2eqcA9 LYS 72 HD3 -0.05 0.04 0.02 -0.04 1.68 1.65 2eqcA9 LYS 72 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2eqcA9 LYS 72 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85