============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 3.427 -8.853 -15.948 -99.200 -91.000 HIS 23 0.900 5.797 -6.731 -3.646 -99.200 -91.000 TYR 25 0.840 7.361 -3.239 6.885 -99.200 -91.000 TYR 36 0.840 0.535 -2.085 -4.811 -99.200 -91.000 PHE 38 1.000 -4.285 -0.720 -9.228 -99.200 -91.000 PHE 39 1.000 -10.631 3.013 -5.204 -99.200 -91.000 PHE 48 1.000 -6.997 9.346 -12.780 -99.200 -91.000 TYR 59 0.840 -3.320 -4.620 6.175 -99.200 -91.000 PHE 86 1.000 8.072 4.845 5.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x47A9 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 1x47A9 GLY 1 HA3 0.01 -0.06 0.21 -0.51 4.01 3.66 1x47A9 SER 2 H 0.01 0.28 0.17 -0.55 8.46 8.37 1x47A9 SER 2 HA 0.01 0.11 0.50 -0.75 4.49 4.36 1x47A9 SER 2 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1x47A9 SER 2 HB3 0.00 0.15 -0.14 -0.04 3.93 3.91 1x47A9 SER 3 H 0.01 0.33 0.21 -0.55 8.46 8.46 1x47A9 SER 3 HA 0.02 0.05 0.36 -0.75 4.49 4.17 1x47A9 SER 3 HB2 0.02 -0.04 0.09 -0.04 3.95 3.99 1x47A9 SER 3 HB3 0.02 0.22 -0.16 -0.04 3.93 3.97 1x47A9 GLY 4 H 0.03 0.19 -0.04 -0.55 8.43 8.05 1x47A9 GLY 4 HA2 0.02 0.15 0.64 -0.51 4.01 4.31 1x47A9 GLY 4 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 1x47A9 SER 5 H 0.04 0.10 0.15 -0.55 8.46 8.21 1x47A9 SER 5 HA 0.05 0.09 0.55 -0.75 4.49 4.42 1x47A9 SER 5 HB2 0.08 0.07 0.10 -0.04 3.95 4.15 1x47A9 SER 5 HB3 0.07 -0.01 0.16 -0.04 3.93 4.10 1x47A9 SER 6 H 0.04 0.24 0.28 -0.55 8.46 8.48 1x47A9 SER 6 HA 0.06 0.16 0.87 -0.75 4.49 4.83 1x47A9 SER 6 HB2 0.03 -0.00 0.03 -0.04 3.95 3.96 1x47A9 SER 6 HB3 0.03 -0.05 0.07 -0.04 3.93 3.94 1x47A9 GLY 7 H 0.06 0.10 0.05 -0.55 8.43 8.10 1x47A9 GLY 7 HA2 0.04 -0.04 0.38 -0.51 4.01 3.89 1x47A9 GLY 7 HA3 0.04 0.20 0.83 -0.51 4.01 4.58 1x47A9 GLU 8 H 0.11 0.18 0.06 -0.55 8.60 8.41 1x47A9 GLU 8 HA 0.13 0.13 0.68 -0.75 4.29 4.48 1x47A9 GLU 8 HB2 0.14 -0.05 0.04 -0.04 2.09 2.18 1x47A9 GLU 8 HB3 0.17 0.01 0.03 -0.04 1.99 2.15 1x47A9 GLU 8 HG2 0.25 0.08 0.15 -0.04 2.34 2.77 1x47A9 GLU 8 HG3 0.16 -0.03 -0.45 -0.04 2.34 1.98 1x47A9 PHE 9 H 0.16 0.27 0.10 -0.55 8.34 8.32 1x47A9 PHE 9 HA 0.02 0.18 0.83 -0.75 4.62 4.89 1x47A9 PHE 9 HB2 0.01 -0.06 -0.19 -0.04 3.15 2.87 1x47A9 PHE 9 HB3 -0.01 -0.00 0.02 -0.04 3.06 3.03 1x47A9 PHE 9 HD2 0.01 0.06 0.01 -0.04 7.28 7.32 1x47A9 PHE 9 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1x47A9 PHE 9 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1x47A9 VAL 10 H -0.37 0.34 0.13 -0.55 8.24 7.78 1x47A9 VAL 10 HA -0.12 -0.00 0.43 -0.75 4.13 3.69 1x47A9 VAL 10 HB -0.06 0.24 -0.05 -0.04 2.12 2.21 1x47A9 VAL 10 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 1x47A9 VAL 10 HG23 -0.09 -0.05 -0.04 -0.04 0.95 0.73 1x47A9 ILE 11 H -0.12 0.03 0.08 -0.55 8.25 7.69 1x47A9 ILE 11 HA -0.13 0.21 0.75 -0.75 4.18 4.27 1x47A9 ILE 11 HB -0.13 -0.10 0.05 -0.04 1.89 1.67 1x47A9 ILE 11 HG12 -0.40 -0.17 -0.68 -0.04 1.49 0.20 1x47A9 ILE 11 HG13 -0.25 0.01 -0.10 -0.04 1.21 0.84 1x47A9 ILE 11 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.61 1x47A9 ILE 11 HD13 -0.17 0.03 0.09 -0.04 0.88 0.79 1x47A9 ASN 12 H -0.07 0.05 0.12 -0.55 8.53 8.08 1x47A9 ASN 12 HA -0.04 0.05 0.39 -0.75 4.76 4.41 1x47A9 ASN 12 HB2 -0.05 -0.10 -0.08 -0.04 2.88 2.61 1x47A9 ASN 12 HB3 -0.05 0.15 0.08 -0.04 2.79 2.94 1x47A9 ASN 12 HD21 -0.03 0.02 -0.30 -0.04 7.03 6.68 1x47A9 ASN 12 HD22 -0.02 -0.00 -0.19 -0.04 7.74 7.49 1x47A9 PRO 13 HA -0.03 0.11 0.51 -0.51 4.44 4.52 1x47A9 PRO 13 HB2 -0.02 0.03 0.06 -0.04 2.28 2.31 1x47A9 PRO 13 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1x47A9 PRO 13 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 1x47A9 PRO 13 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1x47A9 PRO 13 HD2 -0.02 0.10 0.17 -0.04 3.68 3.88 1x47A9 PRO 13 HD3 -0.03 -0.01 0.15 -0.04 3.65 3.72 1x47A9 ASN 14 H -0.02 0.33 0.11 -0.55 8.53 8.40 1x47A9 ASN 14 HA -0.01 -0.00 0.44 -0.75 4.76 4.43 1x47A9 ASN 14 HB2 -0.02 0.15 -0.24 -0.04 2.88 2.73 1x47A9 ASN 14 HB3 -0.02 -0.01 -0.00 -0.04 2.79 2.72 1x47A9 ASN 14 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.92 1x47A9 ASN 14 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1x47A9 GLY 15 H -0.01 0.08 0.09 -0.55 8.43 8.05 1x47A9 GLY 15 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1x47A9 GLY 15 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1x47A9 LYS 16 H 0.01 0.17 0.16 -0.55 8.42 8.20 1x47A9 LYS 16 HA 0.01 0.19 1.02 -0.75 4.32 4.78 1x47A9 LYS 16 HB2 0.02 -0.01 0.12 -0.04 1.87 1.95 1x47A9 LYS 16 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 1x47A9 LYS 16 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 1x47A9 LYS 16 HG3 -0.00 0.08 -0.23 -0.04 1.46 1.27 1x47A9 LYS 16 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1x47A9 LYS 16 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 1x47A9 LYS 16 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 1x47A9 LYS 16 HE3 -0.01 0.01 -0.15 -0.04 2.99 2.80 1x47A9 SER 17 H 0.02 0.17 0.15 -0.55 8.46 8.25 1x47A9 SER 17 HA 0.03 0.29 0.84 -0.75 4.49 4.89 1x47A9 SER 17 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1x47A9 SER 17 HB3 0.03 -0.14 0.13 -0.04 3.93 3.90 1x47A9 GLU 18 H 0.05 0.20 0.14 -0.55 8.60 8.44 1x47A9 GLU 18 HA 0.07 0.12 0.33 -0.75 4.29 4.05 1x47A9 GLU 18 HB2 0.05 -0.01 0.18 -0.04 2.09 2.28 1x47A9 GLU 18 HB3 0.05 0.04 0.05 -0.04 1.99 2.08 1x47A9 GLU 18 HG2 0.05 0.08 0.05 -0.04 2.34 2.47 1x47A9 GLU 18 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 1x47A9 VAL 19 H 0.07 0.07 -0.15 -0.55 8.24 7.68 1x47A9 VAL 19 HA 0.21 0.08 0.26 -0.75 4.13 3.93 1x47A9 VAL 19 HB 0.00 0.11 -0.07 -0.04 2.12 2.12 1x47A9 VAL 19 HG13 0.12 0.01 -0.16 -0.04 0.97 0.90 1x47A9 VAL 19 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 1x47A9 CYS 20 H 0.05 -0.04 -0.43 -0.55 8.50 7.53 1x47A9 CYS 20 HA 0.09 0.10 0.40 -0.75 4.58 4.42 1x47A9 CYS 20 HB2 0.03 -0.12 0.23 -0.04 2.97 3.07 1x47A9 CYS 20 HB3 0.02 0.04 0.03 -0.04 2.97 3.02 1x47A9 ILE 21 H 0.06 0.93 0.04 -0.55 8.25 8.73 1x47A9 ILE 21 HA 0.08 -0.03 0.32 -0.75 4.18 3.80 1x47A9 ILE 21 HB 0.07 -0.00 0.12 -0.04 1.89 2.03 1x47A9 ILE 21 HG12 0.08 -0.01 -0.05 -0.04 1.49 1.47 1x47A9 ILE 21 HG13 0.06 0.02 -0.23 -0.04 1.21 1.02 1x47A9 ILE 21 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 1x47A9 ILE 21 HD13 0.11 -0.03 -0.18 -0.04 0.88 0.74 1x47A9 LEU 22 H 0.03 0.75 -0.06 -0.55 8.37 8.55 1x47A9 LEU 22 HA -0.08 -0.03 0.28 -0.75 4.35 3.76 1x47A9 LEU 22 HB2 -0.11 -0.07 -0.03 -0.04 1.64 1.40 1x47A9 LEU 22 HB3 0.04 0.11 0.03 -0.04 1.64 1.78 1x47A9 LEU 22 HG -0.14 -0.06 -0.03 -0.04 1.64 1.37 1x47A9 LEU 22 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.61 1x47A9 LEU 22 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.63 1x47A9 HIS 23 H 0.19 0.41 -0.41 -0.55 8.41 8.06 1x47A9 HIS 23 HA 0.06 -0.02 0.49 -0.75 4.63 4.41 1x47A9 HIS 23 HB2 0.11 0.08 0.22 -0.04 3.26 3.63 1x47A9 HIS 23 HB3 0.05 0.05 0.23 -0.04 3.20 3.49 1x47A9 HIS 23 HD2 0.03 -0.07 0.08 -0.04 6.97 6.97 1x47A9 HIS 23 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1x47A9 GLU 24 H 0.13 0.63 0.11 -0.55 8.60 8.92 1x47A9 GLU 24 HA 0.04 -0.01 0.33 -0.75 4.29 3.90 1x47A9 GLU 24 HB2 0.07 0.04 0.17 -0.04 2.09 2.33 1x47A9 GLU 24 HB3 0.08 -0.03 0.05 -0.04 1.99 2.04 1x47A9 GLU 24 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.28 1x47A9 GLU 24 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 1x47A9 TYR 25 H 0.20 0.42 0.02 -0.55 8.29 8.38 1x47A9 TYR 25 HA 0.01 -0.00 0.33 -0.75 4.56 4.15 1x47A9 TYR 25 HB2 0.02 -0.04 0.05 -0.04 3.06 3.04 1x47A9 TYR 25 HB3 -0.02 0.10 0.03 -0.04 2.98 3.05 1x47A9 TYR 25 HD2 -0.02 0.05 -0.17 -0.04 7.15 6.97 1x47A9 TYR 25 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 1x47A9 MET 26 H 0.25 0.58 -0.41 -0.55 8.47 8.33 1x47A9 MET 26 HA 0.08 -0.05 0.51 -0.75 4.52 4.32 1x47A9 MET 26 HB2 0.11 0.23 0.41 -0.04 2.15 2.85 1x47A9 MET 26 HB3 0.02 0.06 0.14 -0.04 2.03 2.21 1x47A9 MET 26 HG2 0.07 -0.09 0.07 -0.04 2.63 2.64 1x47A9 MET 26 HG3 0.04 0.12 0.06 -0.04 2.56 2.74 1x47A9 MET 26 HE3 -0.09 0.00 -0.08 -0.04 2.10 1.89 1x47A9 GLN 27 H 0.14 1.01 0.26 -0.55 8.47 9.33 1x47A9 GLN 27 HA 0.03 -0.32 0.55 -0.75 4.36 3.87 1x47A9 GLN 27 HB2 0.16 -0.05 -0.06 -0.04 2.15 2.16 1x47A9 GLN 27 HB3 0.12 0.15 0.09 -0.04 2.02 2.34 1x47A9 GLN 27 HG2 0.01 -0.06 -0.06 -0.04 2.40 2.25 1x47A9 GLN 27 HG3 0.01 0.05 -0.19 -0.04 2.39 2.22 1x47A9 GLN 27 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1x47A9 GLN 27 HE22 0.00 0.04 0.03 -0.04 7.69 7.73 1x47A9 ARG 28 H -0.03 0.23 -0.86 -0.55 8.46 7.25 1x47A9 ARG 28 HA -0.04 0.07 0.64 -0.75 4.34 4.27 1x47A9 ARG 28 HB2 -0.02 -0.09 -0.13 -0.04 1.90 1.61 1x47A9 ARG 28 HB3 -0.10 0.02 0.12 -0.04 1.80 1.80 1x47A9 ARG 28 HG2 -0.12 -0.00 -0.18 -0.04 1.67 1.32 1x47A9 ARG 28 HG3 -0.06 0.01 -0.08 -0.04 1.67 1.49 1x47A9 ARG 28 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 1x47A9 ARG 28 HD3 -0.00 -0.06 -0.09 -0.04 3.22 3.02 1x47A9 VAL 29 H -0.24 0.61 0.20 -0.55 8.24 8.26 1x47A9 VAL 29 HA -0.14 0.13 0.82 -0.75 4.13 4.20 1x47A9 VAL 29 HB -0.22 -0.04 0.06 -0.04 2.12 1.88 1x47A9 VAL 29 HG13 -0.49 0.02 -0.00 -0.04 0.97 0.47 1x47A9 VAL 29 HG23 -0.47 0.05 0.11 -0.04 0.95 0.60 1x47A9 LEU 30 H -0.14 0.29 0.36 -0.55 8.37 8.34 1x47A9 LEU 30 HA -0.05 0.05 0.53 -0.75 4.35 4.12 1x47A9 LEU 30 HB2 -0.04 0.03 0.16 -0.04 1.64 1.75 1x47A9 LEU 30 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.51 1x47A9 LEU 30 HG -0.06 -0.01 0.16 -0.04 1.64 1.68 1x47A9 LEU 30 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1x47A9 LEU 30 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 1x47A9 LYS 31 H -0.03 0.56 0.30 -0.55 8.42 8.69 1x47A9 LYS 31 HA 0.00 0.19 0.33 -0.75 4.32 4.09 1x47A9 LYS 31 HB2 -0.02 0.13 -0.66 -0.04 1.87 1.28 1x47A9 LYS 31 HB3 -0.01 -0.07 0.32 -0.04 1.79 1.99 1x47A9 LYS 31 HG2 -0.00 -0.14 0.07 -0.04 1.46 1.35 1x47A9 LYS 31 HG3 -0.01 0.33 0.06 -0.04 1.46 1.79 1x47A9 LYS 31 HD2 -0.02 0.10 -0.15 -0.04 1.69 1.58 1x47A9 LYS 31 HD3 -0.01 -0.09 -0.01 -0.04 1.68 1.52 1x47A9 LYS 31 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.85 1x47A9 LYS 31 HE3 -0.02 0.12 0.03 -0.04 2.99 3.08 1x47A9 VAL 32 H 0.01 0.17 -0.12 -0.55 8.24 7.76 1x47A9 VAL 32 HA 0.03 0.14 0.70 -0.75 4.13 4.25 1x47A9 VAL 32 HB -0.00 -0.03 -0.05 -0.04 2.12 2.00 1x47A9 VAL 32 HG13 -0.00 0.09 -0.33 -0.04 0.97 0.68 1x47A9 VAL 32 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 1x47A9 ARG 33 H 0.04 0.15 0.10 -0.55 8.46 8.19 1x47A9 ARG 33 HA -0.03 0.18 0.69 -0.75 4.34 4.43 1x47A9 ARG 33 HB2 0.06 -0.04 0.14 -0.04 1.90 2.02 1x47A9 ARG 33 HB3 0.07 0.06 -0.01 -0.04 1.80 1.88 1x47A9 ARG 33 HG2 0.28 0.01 -0.09 -0.04 1.67 1.83 1x47A9 ARG 33 HG3 0.12 0.00 0.02 -0.04 1.67 1.77 1x47A9 ARG 33 HD2 0.34 0.02 0.00 -0.04 3.22 3.54 1x47A9 ARG 33 HD3 0.20 0.00 -0.02 -0.04 3.22 3.37 1x47A9 PRO 34 HA -0.13 0.01 0.59 -0.51 4.44 4.40 1x47A9 PRO 34 HB2 -0.31 -0.01 -0.15 -0.04 2.28 1.77 1x47A9 PRO 34 HB3 -0.22 0.02 -0.03 -0.04 2.02 1.75 1x47A9 PRO 34 HG2 -0.24 -0.01 0.05 -0.04 2.03 1.79 1x47A9 PRO 34 HG3 -0.18 0.09 0.03 -0.04 2.03 1.93 1x47A9 PRO 34 HD2 -1.46 0.03 0.26 -0.04 3.68 2.48 1x47A9 PRO 34 HD3 -0.30 0.39 0.43 -0.04 3.65 4.12 1x47A9 VAL 35 H -0.08 0.60 0.38 -0.55 8.24 8.60 1x47A9 VAL 35 HA 0.10 0.12 0.80 -0.75 4.13 4.39 1x47A9 VAL 35 HB -0.01 0.01 0.17 -0.04 2.12 2.25 1x47A9 VAL 35 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.76 1x47A9 VAL 35 HG23 0.04 0.03 -0.03 -0.04 0.95 0.94 1x47A9 TYR 36 H 0.30 0.18 0.14 -0.55 8.29 8.36 1x47A9 TYR 36 HA -0.21 0.24 0.99 -0.75 4.56 4.82 1x47A9 TYR 36 HB2 0.02 -0.03 0.18 -0.04 3.06 3.19 1x47A9 TYR 36 HB3 -0.53 -0.00 0.01 -0.04 2.98 2.42 1x47A9 TYR 36 HD2 -0.05 0.02 -0.06 -0.04 7.15 7.02 1x47A9 TYR 36 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.70 1x47A9 ASN 37 H -0.23 0.36 0.20 -0.55 8.53 8.32 1x47A9 ASN 37 HA -0.07 0.16 0.74 -0.75 4.76 4.83 1x47A9 ASN 37 HB2 -0.06 -0.03 -0.00 -0.04 2.88 2.75 1x47A9 ASN 37 HB3 0.04 -0.00 -0.14 -0.04 2.79 2.64 1x47A9 ASN 37 HD21 -0.02 -0.04 -0.18 -0.04 7.03 6.75 1x47A9 ASN 37 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1x47A9 PHE 38 H 0.22 0.24 0.22 -0.55 8.34 8.46 1x47A9 PHE 38 HA 0.03 0.16 1.11 -0.75 4.62 5.16 1x47A9 PHE 38 HB2 0.05 -0.01 0.10 -0.04 3.15 3.26 1x47A9 PHE 38 HB3 -0.02 0.08 0.13 -0.04 3.06 3.21 1x47A9 PHE 38 HD2 0.04 0.03 0.04 -0.04 7.28 7.35 1x47A9 PHE 38 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.36 1x47A9 PHE 38 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.19 1x47A9 PHE 39 H -0.43 0.46 0.17 -0.55 8.34 7.99 1x47A9 PHE 39 HA 0.09 0.17 0.80 -0.75 4.62 4.92 1x47A9 PHE 39 HB2 0.04 0.03 0.04 -0.04 3.15 3.22 1x47A9 PHE 39 HB3 0.04 0.02 -0.17 -0.04 3.06 2.92 1x47A9 PHE 39 HD2 0.03 0.03 -0.45 -0.04 7.28 6.86 1x47A9 PHE 39 HE2 0.02 0.01 -0.37 -0.04 7.38 6.99 1x47A9 PHE 39 HZ 0.03 0.03 -0.18 -0.04 7.32 7.15 1x47A9 GLU 40 H 0.22 0.16 0.15 -0.55 8.60 8.58 1x47A9 GLU 40 HA -0.01 0.23 1.05 -0.75 4.29 4.81 1x47A9 GLU 40 HB2 0.06 -0.06 0.10 -0.04 2.09 2.15 1x47A9 GLU 40 HB3 0.02 0.06 -0.06 -0.04 1.99 1.97 1x47A9 GLU 40 HG2 -0.03 0.07 0.02 -0.04 2.34 2.36 1x47A9 GLU 40 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.22 1x47A9 CYS 41 H -0.04 0.62 0.33 -0.55 8.50 8.87 1x47A9 CYS 41 HA 0.11 0.12 0.95 -0.75 4.58 5.00 1x47A9 CYS 41 HB2 0.07 0.05 -0.26 -0.04 2.97 2.79 1x47A9 CYS 41 HB3 0.02 0.03 0.09 -0.04 2.97 3.07 1x47A9 GLU 42 H 0.03 0.15 0.06 -0.55 8.60 8.30 1x47A9 GLU 42 HA -0.02 0.24 0.88 -0.75 4.29 4.64 1x47A9 GLU 42 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 1x47A9 GLU 42 HB3 0.00 -0.01 0.23 -0.04 1.99 2.18 1x47A9 GLU 42 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1x47A9 GLU 42 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 1x47A9 ASN 43 H -0.01 0.31 -0.43 -0.55 8.53 7.85 1x47A9 ASN 43 HA 0.01 0.26 0.94 -0.75 4.76 5.21 1x47A9 ASN 43 HB2 0.03 0.08 -0.11 -0.04 2.88 2.84 1x47A9 ASN 43 HB3 0.02 -0.23 -0.23 -0.04 2.79 2.31 1x47A9 ASN 43 HD21 0.03 -0.06 -0.17 -0.04 7.03 6.79 1x47A9 ASN 43 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 1x47A9 PRO 44 HA -0.00 0.16 0.48 -0.51 4.44 4.57 1x47A9 PRO 44 HB2 0.01 0.04 -0.03 -0.04 2.28 2.27 1x47A9 PRO 44 HB3 0.00 0.05 0.05 -0.04 2.02 2.09 1x47A9 PRO 44 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1x47A9 PRO 44 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1x47A9 PRO 44 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1x47A9 PRO 44 HD3 0.00 0.23 0.19 -0.04 3.65 4.04 1x47A9 SER 45 H 0.02 0.11 -0.03 -0.55 8.46 8.01 1x47A9 SER 45 HA 0.03 0.05 0.32 -0.75 4.49 4.14 1x47A9 SER 45 HB2 0.03 -0.02 0.08 -0.04 3.95 3.99 1x47A9 SER 45 HB3 0.04 0.04 -0.09 -0.04 3.93 3.87 1x47A9 GLU 46 H 0.04 0.04 -0.45 -0.55 8.60 7.68 1x47A9 GLU 46 HA 0.13 0.25 0.68 -0.75 4.29 4.60 1x47A9 GLU 46 HB2 0.07 -0.01 0.01 -0.04 2.09 2.11 1x47A9 GLU 46 HB3 0.11 -0.03 -0.07 -0.04 1.99 1.96 1x47A9 GLU 46 HG2 0.07 -0.06 -0.34 -0.04 2.34 1.97 1x47A9 GLU 46 HG3 0.07 0.28 -0.61 -0.04 2.34 2.04 1x47A9 PRO 47 HA -0.08 -0.02 0.55 -0.51 4.44 4.37 1x47A9 PRO 47 HB2 -0.49 -0.06 0.07 -0.04 2.28 1.76 1x47A9 PRO 47 HB3 -0.16 0.08 0.15 -0.04 2.02 2.05 1x47A9 PRO 47 HG2 -0.47 -0.03 0.11 -0.04 2.03 1.60 1x47A9 PRO 47 HG3 -0.08 0.04 0.11 -0.04 2.03 2.06 1x47A9 PRO 47 HD2 0.31 0.08 0.22 -0.04 3.68 4.25 1x47A9 PRO 47 HD3 0.07 0.37 -0.22 -0.04 3.65 3.84 1x47A9 PHE 48 H 0.22 0.18 -0.10 -0.55 8.34 8.08 1x47A9 PHE 48 HA -0.08 0.18 0.73 -0.75 4.62 4.70 1x47A9 PHE 48 HB2 -0.03 0.11 -0.11 -0.04 3.15 3.07 1x47A9 PHE 48 HB3 -0.06 -0.11 0.02 -0.04 3.06 2.87 1x47A9 PHE 48 HD2 -0.03 0.06 0.04 -0.04 7.28 7.31 1x47A9 PHE 48 HE2 -0.02 0.01 0.10 -0.04 7.38 7.43 1x47A9 PHE 48 HZ -0.01 -0.03 0.06 -0.04 7.32 7.30 1x47A9 GLY 49 H -0.07 0.24 0.22 -0.55 8.43 8.26 1x47A9 GLY 49 HA2 -0.14 0.05 0.60 -0.51 4.01 4.00 1x47A9 GLY 49 HA3 -0.81 0.09 0.29 -0.51 4.01 3.07 1x47A9 ALA 50 H -0.05 0.75 0.41 -0.55 8.40 8.96 1x47A9 ALA 50 HA -0.11 0.17 0.92 -0.75 4.34 4.56 1x47A9 ALA 50 HB3 0.05 -0.02 -0.16 -0.04 1.41 1.24 1x47A9 SER 51 H -0.13 0.97 0.46 -0.55 8.46 9.21 1x47A9 SER 51 HA 0.02 0.18 1.13 -0.75 4.49 5.07 1x47A9 SER 51 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 1x47A9 SER 51 HB3 0.14 -0.01 -0.15 -0.04 3.93 3.87 1x47A9 VAL 52 H -0.09 0.72 0.32 -0.55 8.24 8.64 1x47A9 VAL 52 HA -0.42 0.19 1.05 -0.75 4.13 4.19 1x47A9 VAL 52 HB -0.17 -0.01 0.27 -0.04 2.12 2.17 1x47A9 VAL 52 HG13 -0.35 -0.00 -0.15 -0.04 0.97 0.42 1x47A9 VAL 52 HG23 -0.53 -0.04 -0.38 -0.04 0.95 -0.04 1x47A9 THR 53 H -0.17 0.82 0.30 -0.55 8.28 8.68 1x47A9 THR 53 HA 0.03 0.23 0.71 -0.75 4.39 4.61 1x47A9 THR 53 HB -0.01 -0.09 -0.29 -0.04 4.32 3.90 1x47A9 THR 53 HG23 -0.03 0.00 -0.20 -0.04 1.22 0.95 1x47A9 ILE 54 H 0.16 1.09 0.23 -0.55 8.25 9.18 1x47A9 ILE 54 HA -0.08 0.05 0.84 -0.75 4.18 4.23 1x47A9 ILE 54 HB -0.04 0.11 0.15 -0.04 1.89 2.07 1x47A9 ILE 54 HG12 -0.24 -0.01 -0.09 -0.04 1.49 1.11 1x47A9 ILE 54 HG13 -0.31 -0.02 -0.20 -0.04 1.21 0.63 1x47A9 ILE 54 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.69 1x47A9 ILE 54 HD13 -0.83 0.01 -0.03 -0.04 0.88 -0.01 1x47A9 ASP 55 H -0.02 0.26 0.13 -0.55 8.40 8.22 1x47A9 ASP 55 HA 0.01 0.07 0.31 -0.75 4.63 4.26 1x47A9 ASP 55 HB2 0.01 -0.01 -0.15 -0.04 2.71 2.52 1x47A9 ASP 55 HB3 0.03 0.22 0.10 -0.04 2.70 3.01 1x47A9 GLY 56 H 0.01 0.02 -0.91 -0.55 8.43 7.01 1x47A9 GLY 56 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 1x47A9 GLY 56 HA3 0.01 0.24 0.72 -0.51 4.01 4.47 1x47A9 VAL 57 H 0.05 0.46 -0.38 -0.55 8.24 7.82 1x47A9 VAL 57 HA -0.01 0.03 0.49 -0.75 4.13 3.88 1x47A9 VAL 57 HB 0.16 0.16 0.16 -0.04 2.12 2.56 1x47A9 VAL 57 HG13 -0.19 0.00 -0.07 -0.04 0.97 0.67 1x47A9 VAL 57 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1x47A9 THR 58 H -0.05 0.13 0.20 -0.55 8.28 8.01 1x47A9 THR 58 HA 0.03 0.04 0.51 -0.75 4.39 4.21 1x47A9 THR 58 HB -0.08 0.02 0.05 -0.04 4.32 4.27 1x47A9 THR 58 HG23 -0.05 -0.01 -0.17 -0.04 1.22 0.95 1x47A9 TYR 59 H 0.09 0.31 0.17 -0.55 8.29 8.30 1x47A9 TYR 59 HA -0.05 0.20 0.91 -0.75 4.56 4.86 1x47A9 TYR 59 HB2 -0.10 0.17 0.30 -0.04 3.06 3.39 1x47A9 TYR 59 HB3 -0.08 -0.04 0.18 -0.04 2.98 3.00 1x47A9 TYR 59 HD2 -0.06 0.05 -0.09 -0.04 7.15 7.02 1x47A9 TYR 59 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 1x47A9 GLY 60 H 0.07 0.18 0.31 -0.55 8.43 8.44 1x47A9 GLY 60 HA2 0.01 0.14 0.75 -0.51 4.01 4.39 1x47A9 GLY 60 HA3 -0.02 0.08 0.51 -0.51 4.01 4.07 1x47A9 SER 61 H 0.01 0.32 0.26 -0.55 8.46 8.51 1x47A9 SER 61 HA 0.05 0.14 0.96 -0.75 4.49 4.89 1x47A9 SER 61 HB2 0.03 0.01 -0.07 -0.04 3.95 3.88 1x47A9 SER 61 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 1x47A9 GLY 62 H 0.15 0.71 0.41 -0.55 8.43 9.16 1x47A9 GLY 62 HA2 0.11 0.09 0.49 -0.51 4.01 4.19 1x47A9 GLY 62 HA3 0.07 0.03 0.34 -0.51 4.01 3.95 1x47A9 THR 63 H 0.09 0.20 0.20 -0.55 8.28 8.22 1x47A9 THR 63 HA 0.06 0.06 0.88 -0.75 4.39 4.64 1x47A9 THR 63 HB 0.10 0.26 0.12 -0.04 4.32 4.76 1x47A9 THR 63 HG23 0.20 0.04 -0.15 -0.04 1.22 1.27 1x47A9 ALA 64 H 0.11 0.39 0.04 -0.55 8.40 8.39 1x47A9 ALA 64 HA 0.05 0.14 0.42 -0.75 4.34 4.20 1x47A9 ALA 64 HB3 0.01 0.04 -0.22 -0.04 1.41 1.20 1x47A9 SER 65 H 0.02 0.10 0.18 -0.55 8.46 8.22 1x47A9 SER 65 HA 0.17 0.25 0.61 -0.75 4.49 4.77 1x47A9 SER 65 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.93 1x47A9 SER 65 HB3 0.04 0.05 0.12 -0.04 3.93 4.10 1x47A9 SER 66 H -0.13 -0.04 -0.06 -0.55 8.46 7.68 1x47A9 SER 66 HA -0.78 0.37 0.96 -0.75 4.49 4.28 1x47A9 SER 66 HB2 -0.15 0.06 0.02 -0.04 3.95 3.84 1x47A9 SER 66 HB3 -0.17 -0.25 -0.02 -0.04 3.93 3.45 1x47A9 LYS 67 H -0.41 0.21 0.14 -0.55 8.42 7.80 1x47A9 LYS 67 HA -0.12 0.16 0.44 -0.75 4.32 4.05 1x47A9 LYS 67 HB2 -0.20 0.06 0.15 -0.04 1.87 1.84 1x47A9 LYS 67 HB3 -0.11 0.01 0.05 -0.04 1.79 1.69 1x47A9 LYS 67 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 1x47A9 LYS 67 HG3 0.02 0.07 0.04 -0.04 1.46 1.55 1x47A9 LYS 67 HD2 -0.14 0.02 0.01 -0.04 1.69 1.55 1x47A9 LYS 67 HD3 -0.18 -0.03 -0.04 -0.04 1.68 1.39 1x47A9 LYS 67 HE2 -0.91 0.02 -0.01 -0.04 2.99 2.05 1x47A9 LYS 67 HE3 -0.27 0.02 0.01 -0.04 2.99 2.72 1x47A9 LYS 68 H -0.11 0.13 -0.01 -0.55 8.42 7.87 1x47A9 LYS 68 HA -0.00 0.11 0.33 -0.75 4.32 4.00 1x47A9 LYS 68 HB2 -0.06 0.02 0.12 -0.04 1.87 1.92 1x47A9 LYS 68 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 1x47A9 LYS 68 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.36 1x47A9 LYS 68 HG3 -0.03 0.06 0.02 -0.04 1.46 1.46 1x47A9 LYS 68 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.66 1x47A9 LYS 68 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.58 1x47A9 LYS 68 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1x47A9 LYS 68 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.97 1x47A9 LEU 69 H -0.06 0.08 -0.25 -0.55 8.37 7.60 1x47A9 LEU 69 HA 0.00 0.05 0.26 -0.75 4.35 3.91 1x47A9 LEU 69 HB2 -0.05 -0.06 -0.01 -0.04 1.64 1.48 1x47A9 LEU 69 HB3 -0.00 0.11 -0.05 -0.04 1.64 1.66 1x47A9 LEU 69 HG -0.03 -0.02 0.04 -0.04 1.64 1.59 1x47A9 LEU 69 HD13 -0.00 0.04 0.01 -0.04 0.93 0.94 1x47A9 LEU 69 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1x47A9 ALA 70 H -0.02 0.29 -0.63 -0.55 8.40 7.49 1x47A9 ALA 70 HA 0.04 0.04 0.06 -0.75 4.34 3.73 1x47A9 ALA 70 HB3 0.04 0.06 0.02 -0.04 1.41 1.50 1x47A9 LYS 71 H 0.08 0.63 0.02 -0.55 8.42 8.60 1x47A9 LYS 71 HA 0.17 0.04 0.33 -0.75 4.32 4.10 1x47A9 LYS 71 HB2 0.16 0.06 0.08 -0.04 1.87 2.13 1x47A9 LYS 71 HB3 0.12 -0.07 -0.01 -0.04 1.79 1.78 1x47A9 LYS 71 HG2 0.40 -0.04 -0.05 -0.04 1.46 1.73 1x47A9 LYS 71 HG3 0.42 0.04 -0.03 -0.04 1.46 1.85 1x47A9 LYS 71 HD2 0.50 0.06 -0.07 -0.04 1.69 2.14 1x47A9 LYS 71 HD3 0.13 -0.05 -0.07 -0.04 1.68 1.64 1x47A9 LYS 71 HE2 -0.23 -0.09 -0.09 -0.04 2.99 2.54 1x47A9 LYS 71 HE3 -1.03 0.05 -0.07 -0.04 2.99 1.91 1x47A9 ASN 72 H 0.05 1.00 -0.11 -0.55 8.53 8.93 1x47A9 ASN 72 HA 0.06 -0.14 0.30 -0.75 4.76 4.23 1x47A9 ASN 72 HB2 0.03 -0.09 -0.04 -0.04 2.88 2.73 1x47A9 ASN 72 HB3 0.03 0.18 0.07 -0.04 2.79 3.03 1x47A9 ASN 72 HD21 0.03 0.14 -0.28 -0.04 7.03 6.87 1x47A9 ASN 72 HD22 0.03 0.00 -0.12 -0.04 7.74 7.61 1x47A9 LYS 73 H 0.04 0.71 -0.29 -0.55 8.42 8.33 1x47A9 LYS 73 HA 0.02 -0.01 0.41 -0.75 4.32 3.99 1x47A9 LYS 73 HB2 0.04 0.14 0.06 -0.04 1.87 2.06 1x47A9 LYS 73 HB3 0.04 -0.03 -0.09 -0.04 1.79 1.66 1x47A9 LYS 73 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.39 1x47A9 LYS 73 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40 1x47A9 LYS 73 HD2 0.03 -0.07 -0.20 -0.04 1.69 1.41 1x47A9 LYS 73 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 1x47A9 LYS 73 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1x47A9 LYS 73 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91 1x47A9 ALA 74 H 0.05 0.87 -0.05 -0.55 8.40 8.71 1x47A9 ALA 74 HA 0.00 -0.07 -0.06 -0.75 4.34 3.46 1x47A9 ALA 74 HB3 -0.01 0.03 -0.17 -0.04 1.41 1.22 1x47A9 ALA 75 H 0.03 0.72 -0.30 -0.55 8.40 8.31 1x47A9 ALA 75 HA -0.12 0.05 0.46 -0.75 4.34 3.98 1x47A9 ALA 75 HB3 0.07 0.03 -0.08 -0.04 1.41 1.39 1x47A9 ARG 76 H -0.00 0.86 0.04 -0.55 8.46 8.80 1x47A9 ARG 76 HA -0.08 -0.08 0.31 -0.75 4.34 3.74 1x47A9 ARG 76 HB2 0.02 -0.05 0.13 -0.04 1.90 1.95 1x47A9 ARG 76 HB3 0.01 0.04 0.21 -0.04 1.80 2.02 1x47A9 ARG 76 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1x47A9 ARG 76 HG3 0.05 -0.07 0.00 -0.04 1.67 1.61 1x47A9 ARG 76 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.10 1x47A9 ARG 76 HD3 0.01 0.09 -0.16 -0.04 3.22 3.12 1x47A9 ALA 77 H -0.03 0.72 -0.53 -0.55 8.40 8.01 1x47A9 ALA 77 HA -0.03 0.02 0.46 -0.75 4.34 4.05 1x47A9 ALA 77 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 1x47A9 THR 78 H -0.07 0.45 0.10 -0.55 8.28 8.21 1x47A9 THR 78 HA -0.02 -0.03 0.38 -0.75 4.39 3.98 1x47A9 THR 78 HB -0.16 0.07 0.24 -0.04 4.32 4.43 1x47A9 THR 78 HG23 -0.25 -0.00 -0.00 -0.04 1.22 0.92 1x47A9 LEU 79 H -0.21 0.62 -0.36 -0.55 8.37 7.88 1x47A9 LEU 79 HA -0.45 -0.03 0.37 -0.75 4.35 3.49 1x47A9 LEU 79 HB2 -0.41 0.14 0.08 -0.04 1.64 1.41 1x47A9 LEU 79 HB3 -0.97 -0.01 -0.03 -0.04 1.64 0.58 1x47A9 LEU 79 HG -0.32 -0.01 -0.09 -0.04 1.64 1.18 1x47A9 LEU 79 HD13 -0.67 -0.03 -0.07 -0.04 0.93 0.12 1x47A9 LEU 79 HD23 -0.58 -0.00 -0.04 -0.04 0.89 0.23 1x47A9 GLU 80 H -0.17 0.42 -0.01 -0.55 8.60 8.30 1x47A9 GLU 80 HA -0.06 0.17 0.41 -0.75 4.29 4.05 1x47A9 GLU 80 HB2 -0.03 0.07 0.22 -0.04 2.09 2.30 1x47A9 GLU 80 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1x47A9 GLU 80 HG2 0.01 -0.11 0.09 -0.04 2.34 2.30 1x47A9 GLU 80 HG3 -0.01 0.11 0.11 -0.04 2.34 2.51 1x47A9 ILE 81 H -0.05 0.57 -0.19 -0.55 8.25 8.04 1x47A9 ILE 81 HA 0.01 -0.05 0.26 -0.75 4.18 3.65 1x47A9 ILE 81 HB 0.05 0.12 0.13 -0.04 1.89 2.15 1x47A9 ILE 81 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.41 1x47A9 ILE 81 HG13 0.01 0.08 -0.10 -0.04 1.21 1.16 1x47A9 ILE 81 HG23 0.18 -0.02 -0.11 -0.04 0.93 0.94 1x47A9 ILE 81 HD13 0.10 -0.03 -0.24 -0.04 0.88 0.67 1x47A9 LEU 82 H -0.08 0.47 -0.14 -0.55 8.37 8.07 1x47A9 LEU 82 HA 0.04 -0.02 0.46 -0.75 4.35 4.08 1x47A9 LEU 82 HB2 -0.25 -0.01 0.18 -0.04 1.64 1.52 1x47A9 LEU 82 HB3 0.10 -0.08 0.04 -0.04 1.64 1.66 1x47A9 LEU 82 HG -0.07 0.01 0.07 -0.04 1.64 1.60 1x47A9 LEU 82 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.59 1x47A9 LEU 82 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82 1x47A9 ILE 83 H -0.19 0.73 0.14 -0.55 8.25 8.38 1x47A9 ILE 83 HA 0.03 0.10 0.72 -0.75 4.18 4.28 1x47A9 ILE 83 HB -0.05 -0.09 -0.02 -0.04 1.89 1.68 1x47A9 ILE 83 HG12 -0.14 -0.00 -0.10 -0.04 1.49 1.21 1x47A9 ILE 83 HG13 -0.54 0.08 0.08 -0.04 1.21 0.79 1x47A9 ILE 83 HG23 0.14 -0.03 -0.16 -0.04 0.93 0.84 1x47A9 ILE 83 HD13 -0.11 -0.03 -0.04 -0.04 0.88 0.66 1x47A9 PRO 84 HA 0.02 0.22 0.54 -0.51 4.44 4.71 1x47A9 PRO 84 HB2 0.03 -0.06 0.01 -0.04 2.28 2.21 1x47A9 PRO 84 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1x47A9 PRO 84 HG2 0.03 -0.06 0.09 -0.04 2.03 2.06 1x47A9 PRO 84 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 1x47A9 PRO 84 HD2 0.05 -0.06 0.24 -0.04 3.68 3.87 1x47A9 PRO 84 HD3 0.04 0.55 0.42 -0.04 3.65 4.62 1x47A9 ASP 85 H 0.06 0.16 -0.18 -0.55 8.40 7.89 1x47A9 ASP 85 HA 0.05 0.21 0.96 -0.75 4.63 5.10 1x47A9 ASP 85 HB2 0.04 -0.03 0.12 -0.04 2.71 2.80 1x47A9 ASP 85 HB3 0.03 0.02 0.15 -0.04 2.70 2.87 1x47A9 PHE 86 H 0.17 0.19 -0.21 -0.55 8.34 7.93 1x47A9 PHE 86 HA -0.02 0.14 0.68 -0.75 4.62 4.67 1x47A9 PHE 86 HB2 -0.06 0.14 -0.09 -0.04 3.15 3.10 1x47A9 PHE 86 HB3 -0.03 -0.06 0.05 -0.04 3.06 2.97 1x47A9 PHE 86 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.16 1x47A9 PHE 86 HE2 -0.03 -0.04 -0.05 -0.04 7.38 7.23 1x47A9 PHE 86 HZ -0.02 -0.07 -0.05 -0.04 7.32 7.14 1x47A9 VAL 87 H 0.10 0.05 0.04 -0.55 8.24 7.88 1x47A9 VAL 87 HA -0.22 0.13 0.58 -0.75 4.13 3.86 1x47A9 VAL 87 HB -0.03 -0.10 -0.02 -0.04 2.12 1.93 1x47A9 VAL 87 HG13 0.09 0.01 -0.05 -0.04 0.97 0.98 1x47A9 VAL 87 HG23 0.04 0.03 -0.10 -0.04 0.95 0.87 1x47A9 LYS 88 H -0.07 -0.00 -0.00 -0.55 8.42 7.80 1x47A9 LYS 88 HA -0.02 0.20 0.66 -0.75 4.32 4.40 1x47A9 LYS 88 HB2 -0.05 0.17 -0.15 -0.04 1.87 1.80 1x47A9 LYS 88 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.61 1x47A9 LYS 88 HG2 -0.03 -0.02 -0.23 -0.04 1.46 1.14 1x47A9 LYS 88 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.36 1x47A9 LYS 88 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.59 1x47A9 LYS 88 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 1x47A9 LYS 88 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1x47A9 LYS 88 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1x47A9 GLN 89 H -0.04 0.11 0.09 -0.55 8.47 8.08 1x47A9 GLN 89 HA -0.02 0.21 0.78 -0.75 4.36 4.58 1x47A9 GLN 89 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.18 1x47A9 GLN 89 HB3 -0.02 0.00 0.22 -0.04 2.02 2.18 1x47A9 GLN 89 HG2 -0.01 0.04 0.02 -0.04 2.40 2.41 1x47A9 GLN 89 HG3 -0.01 0.05 0.05 -0.04 2.39 2.43 1x47A9 GLN 89 HE21 -0.01 0.02 0.00 -0.04 6.97 6.95 1x47A9 GLN 89 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1x47A9 THR 90 H -0.01 0.34 -0.06 -0.55 8.28 8.00 1x47A9 THR 90 HA -0.00 -0.02 0.33 -0.75 4.39 3.95 1x47A9 THR 90 HB 0.00 0.03 -0.02 -0.04 4.32 4.29 1x47A9 THR 90 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 1x47A9 SER 91 H 0.00 -0.00 0.10 -0.55 8.46 8.02 1x47A9 SER 91 HA 0.00 0.26 0.93 -0.75 4.49 4.93 1x47A9 SER 91 HB2 -0.00 0.10 -0.06 -0.04 3.95 3.94 1x47A9 SER 91 HB3 0.00 -0.10 0.13 -0.04 3.93 3.92 1x47A9 GLU 92 H 0.01 0.04 0.14 -0.55 8.60 8.24 1x47A9 GLU 92 HA 0.01 0.16 0.71 -0.75 4.29 4.41 1x47A9 GLU 92 HB2 0.01 -0.07 0.17 -0.04 2.09 2.17 1x47A9 GLU 92 HB3 0.01 0.13 -0.03 -0.04 1.99 2.06 1x47A9 GLU 92 HG2 0.01 0.08 -0.01 -0.04 2.34 2.37 1x47A9 GLU 92 HG3 0.01 -0.08 -0.02 -0.04 2.34 2.21 1x47A9 SER 93 H 0.01 0.24 0.18 -0.55 8.46 8.34 1x47A9 SER 93 HA 0.01 0.10 0.88 -0.75 4.49 4.72 1x47A9 SER 93 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1x47A9 SER 93 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1x47A9 GLY 94 H 0.01 0.08 0.07 -0.55 8.43 8.03 1x47A9 GLY 94 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 1x47A9 GLY 94 HA3 0.01 0.15 0.53 -0.51 4.01 4.19 1x47A9 PRO 95 HA 0.01 0.09 0.46 -0.51 4.44 4.49 1x47A9 PRO 95 HB2 0.01 -0.05 -0.21 -0.04 2.28 1.99 1x47A9 PRO 95 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 1x47A9 PRO 95 HG2 0.01 -0.07 -0.07 -0.04 2.03 1.86 1x47A9 PRO 95 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1x47A9 PRO 95 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 1x47A9 PRO 95 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 1x47A9 SER 96 H 0.02 0.08 0.10 -0.55 8.46 8.11 1x47A9 SER 96 HA 0.01 0.17 0.48 -0.75 4.49 4.40 1x47A9 SER 96 HB2 0.02 -0.03 0.16 -0.04 3.95 4.05 1x47A9 SER 96 HB3 0.02 0.01 0.00 -0.04 3.93 3.92 1x47A9 SER 97 H 0.02 0.14 0.00 -0.55 8.46 8.07 1x47A9 SER 97 HA 0.01 0.20 0.84 -0.75 4.49 4.79 1x47A9 SER 97 HB2 0.02 -0.02 -0.14 -0.04 3.95 3.76 1x47A9 SER 97 HB3 0.02 -0.00 0.06 -0.04 3.93 3.96 1x47A9 GLY 98 H 0.01 0.20 -0.06 -0.55 8.43 8.04 1x47A9 GLY 98 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 1x47A9 GLY 98 HA3 0.01 0.16 0.37 -0.51 4.01 4.04