============================================================================= 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 -2.987 -1.798 -19.262 -99.200 -91.000 HIS 23 0.900 5.563 -6.400 -3.798 -99.200 -91.000 TYR 25 0.840 7.492 -3.431 6.880 -99.200 -91.000 TYR 36 0.840 0.605 -2.025 -4.922 -99.200 -91.000 PHE 38 1.000 -4.209 -0.603 -9.282 -99.200 -91.000 PHE 39 1.000 -10.652 1.617 -4.709 -99.200 -91.000 PHE 48 1.000 -6.743 9.100 -13.176 -99.200 -91.000 TYR 59 0.840 -3.417 -4.617 5.950 -99.200 -91.000 PHE 86 1.000 7.202 5.620 6.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x47A16 GLY 1 HA2 -0.05 -0.07 0.18 -0.51 4.01 3.56 1x47A16 GLY 1 HA3 -0.04 -0.02 0.10 -0.51 4.01 3.55 1x47A16 SER 2 H -0.04 0.20 0.08 -0.55 8.46 8.15 1x47A16 SER 2 HA -0.02 0.20 0.91 -0.75 4.49 4.82 1x47A16 SER 2 HB2 -0.05 -0.01 -0.05 -0.04 3.95 3.80 1x47A16 SER 2 HB3 -0.03 -0.07 -0.12 -0.04 3.93 3.68 1x47A16 SER 3 H -0.01 0.14 0.09 -0.55 8.46 8.14 1x47A16 SER 3 HA 0.00 0.13 0.36 -0.75 4.49 4.23 1x47A16 SER 3 HB2 0.00 -0.01 0.13 -0.04 3.95 4.04 1x47A16 SER 3 HB3 0.01 0.03 -0.06 -0.04 3.93 3.88 1x47A16 GLY 4 H 0.01 0.07 -0.09 -0.55 8.43 7.86 1x47A16 GLY 4 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 1x47A16 GLY 4 HA3 0.03 0.10 0.45 -0.51 4.01 4.08 1x47A16 SER 5 H 0.05 0.32 0.10 -0.55 8.46 8.38 1x47A16 SER 5 HA 0.05 -0.02 0.36 -0.75 4.49 4.12 1x47A16 SER 5 HB2 0.03 -0.03 -0.25 -0.04 3.95 3.66 1x47A16 SER 5 HB3 0.04 0.14 0.09 -0.04 3.93 4.16 1x47A16 SER 6 H 0.09 0.25 0.15 -0.55 8.46 8.40 1x47A16 SER 6 HA 0.09 0.12 0.51 -0.75 4.49 4.46 1x47A16 SER 6 HB2 0.12 -0.01 0.09 -0.04 3.95 4.10 1x47A16 SER 6 HB3 0.09 0.21 -0.13 -0.04 3.93 4.06 1x47A16 GLY 7 H 0.13 0.31 0.23 -0.55 8.43 8.56 1x47A16 GLY 7 HA2 0.37 0.16 0.65 -0.51 4.01 4.67 1x47A16 GLY 7 HA3 0.19 0.04 0.33 -0.51 4.01 4.06 1x47A16 GLU 8 H 0.08 0.33 0.14 -0.55 8.60 8.61 1x47A16 GLU 8 HA 0.14 0.02 0.61 -0.75 4.29 4.31 1x47A16 GLU 8 HB2 0.05 0.02 -0.31 -0.04 2.09 1.81 1x47A16 GLU 8 HB3 -0.07 -0.02 0.03 -0.04 1.99 1.89 1x47A16 GLU 8 HG2 0.08 -0.04 -0.03 -0.04 2.34 2.31 1x47A16 GLU 8 HG3 0.21 -0.01 0.17 -0.04 2.34 2.66 1x47A16 PHE 9 H 0.19 0.09 0.10 -0.55 8.34 8.17 1x47A16 PHE 9 HA -0.05 0.03 0.37 -0.75 4.62 4.22 1x47A16 PHE 9 HB2 -0.15 0.18 -0.36 -0.04 3.15 2.78 1x47A16 PHE 9 HB3 -0.09 -0.05 0.05 -0.04 3.06 2.93 1x47A16 PHE 9 HD2 -0.05 -0.08 -0.03 -0.04 7.28 7.08 1x47A16 PHE 9 HE2 -0.02 0.01 0.00 -0.04 7.38 7.33 1x47A16 PHE 9 HZ -0.02 0.01 0.00 -0.04 7.32 7.28 1x47A16 VAL 10 H 0.04 0.22 0.13 -0.55 8.24 8.08 1x47A16 VAL 10 HA -0.02 0.06 0.53 -0.75 4.13 3.95 1x47A16 VAL 10 HB 0.02 0.15 -0.28 -0.04 2.12 1.96 1x47A16 VAL 10 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1x47A16 VAL 10 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 1x47A16 ILE 11 H -0.02 0.12 0.13 -0.55 8.25 7.93 1x47A16 ILE 11 HA 0.00 0.14 0.73 -0.75 4.18 4.30 1x47A16 ILE 11 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 1x47A16 ILE 11 HG12 0.00 0.01 -0.01 -0.04 1.49 1.45 1x47A16 ILE 11 HG13 0.01 0.03 -0.15 -0.04 1.21 1.06 1x47A16 ILE 11 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.75 1x47A16 ILE 11 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1x47A16 ASN 12 H -0.01 0.16 0.08 -0.55 8.53 8.22 1x47A16 ASN 12 HA -0.02 0.26 1.00 -0.75 4.76 5.24 1x47A16 ASN 12 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.84 1x47A16 ASN 12 HB3 -0.02 0.01 0.09 -0.04 2.79 2.84 1x47A16 ASN 12 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.85 1x47A16 ASN 12 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.62 1x47A16 PRO 13 HA -0.01 0.03 0.51 -0.51 4.44 4.47 1x47A16 PRO 13 HB2 0.00 0.02 -0.18 -0.04 2.28 2.08 1x47A16 PRO 13 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.93 1x47A16 PRO 13 HG2 -0.00 0.08 -0.01 -0.04 2.03 2.06 1x47A16 PRO 13 HG3 -0.00 -0.08 -0.04 -0.04 2.03 1.87 1x47A16 PRO 13 HD2 -0.02 0.17 0.17 -0.04 3.68 3.97 1x47A16 PRO 13 HD3 -0.02 0.21 -0.13 -0.04 3.65 3.66 1x47A16 ASN 14 H -0.00 0.03 0.15 -0.55 8.53 8.15 1x47A16 ASN 14 HA -0.01 0.13 0.42 -0.75 4.76 4.55 1x47A16 ASN 14 HB2 -0.00 -0.06 0.18 -0.04 2.88 2.96 1x47A16 ASN 14 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.76 1x47A16 ASN 14 HD21 -0.00 -0.04 0.06 -0.04 7.03 7.00 1x47A16 ASN 14 HD22 -0.00 0.02 0.03 -0.04 7.74 7.74 1x47A16 GLY 15 H 0.00 -0.08 -0.07 -0.55 8.43 7.73 1x47A16 GLY 15 HA2 0.00 0.20 0.56 -0.51 4.01 4.26 1x47A16 GLY 15 HA3 0.01 -0.03 0.32 -0.51 4.01 3.79 1x47A16 LYS 16 H 0.01 0.18 0.12 -0.55 8.42 8.18 1x47A16 LYS 16 HA 0.01 0.21 0.94 -0.75 4.32 4.72 1x47A16 LYS 16 HB2 0.03 -0.00 -0.02 -0.04 1.87 1.83 1x47A16 LYS 16 HB3 0.01 0.10 -0.05 -0.04 1.79 1.82 1x47A16 LYS 16 HG2 0.02 -0.06 0.17 -0.04 1.46 1.55 1x47A16 LYS 16 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1x47A16 LYS 16 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 1x47A16 LYS 16 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 1x47A16 LYS 16 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1x47A16 LYS 16 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1x47A16 SER 17 H 0.03 0.14 0.16 -0.55 8.46 8.24 1x47A16 SER 17 HA 0.04 0.35 0.97 -0.75 4.49 5.09 1x47A16 SER 17 HB2 0.03 0.05 0.05 -0.04 3.95 4.03 1x47A16 SER 17 HB3 0.04 -0.13 0.15 -0.04 3.93 3.95 1x47A16 GLU 18 H 0.06 0.23 0.16 -0.55 8.60 8.50 1x47A16 GLU 18 HA 0.10 0.12 0.38 -0.75 4.29 4.14 1x47A16 GLU 18 HB2 0.07 0.00 0.18 -0.04 2.09 2.30 1x47A16 GLU 18 HB3 0.09 0.08 0.05 -0.04 1.99 2.16 1x47A16 GLU 18 HG2 0.11 0.08 0.06 -0.04 2.34 2.54 1x47A16 GLU 18 HG3 0.14 -0.00 0.02 -0.04 2.34 2.45 1x47A16 VAL 19 H 0.09 0.03 -0.23 -0.55 8.24 7.58 1x47A16 VAL 19 HA 0.26 0.15 0.36 -0.75 4.13 4.14 1x47A16 VAL 19 HB 0.06 0.12 -0.02 -0.04 2.12 2.24 1x47A16 VAL 19 HG13 0.15 0.01 -0.18 -0.04 0.97 0.91 1x47A16 VAL 19 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.83 1x47A16 CYS 20 H 0.08 -0.04 -0.35 -0.55 8.50 7.64 1x47A16 CYS 20 HA 0.10 0.17 0.51 -0.75 4.58 4.61 1x47A16 CYS 20 HB2 0.04 -0.08 0.20 -0.04 2.97 3.09 1x47A16 CYS 20 HB3 0.02 0.10 0.06 -0.04 2.97 3.11 1x47A16 ILE 21 H 0.08 0.84 0.05 -0.55 8.25 8.67 1x47A16 ILE 21 HA 0.08 0.02 0.36 -0.75 4.18 3.87 1x47A16 ILE 21 HB 0.08 -0.03 0.16 -0.04 1.89 2.06 1x47A16 ILE 21 HG12 0.06 0.02 -0.06 -0.04 1.49 1.46 1x47A16 ILE 21 HG13 0.06 0.02 -0.14 -0.04 1.21 1.11 1x47A16 ILE 21 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 1x47A16 ILE 21 HD13 0.09 -0.03 -0.23 -0.04 0.88 0.66 1x47A16 LEU 22 H 0.07 0.63 0.00 -0.55 8.37 8.53 1x47A16 LEU 22 HA -0.04 -0.01 0.28 -0.75 4.35 3.82 1x47A16 LEU 22 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1x47A16 LEU 22 HB3 0.08 0.08 0.08 -0.04 1.64 1.83 1x47A16 LEU 22 HG -0.09 -0.02 -0.01 -0.04 1.64 1.48 1x47A16 LEU 22 HD13 -0.07 0.01 -0.27 -0.04 0.93 0.56 1x47A16 LEU 22 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.70 1x47A16 HIS 23 H 0.21 0.19 -0.78 -0.55 8.41 7.49 1x47A16 HIS 23 HA 0.07 0.02 0.46 -0.75 4.63 4.43 1x47A16 HIS 23 HB2 0.14 0.18 0.22 -0.04 3.26 3.76 1x47A16 HIS 23 HB3 0.07 0.07 0.22 -0.04 3.20 3.51 1x47A16 HIS 23 HD2 0.04 -0.05 -0.07 -0.04 6.97 6.85 1x47A16 HIS 23 HE1 0.08 -0.00 0.02 -0.04 7.75 7.80 1x47A16 GLU 24 H 0.16 0.69 0.17 -0.55 8.60 9.07 1x47A16 GLU 24 HA 0.09 -0.00 0.33 -0.75 4.29 3.95 1x47A16 GLU 24 HB2 0.08 0.07 0.20 -0.04 2.09 2.40 1x47A16 GLU 24 HB3 0.08 -0.06 0.09 -0.04 1.99 2.05 1x47A16 GLU 24 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1x47A16 GLU 24 HG3 0.02 -0.03 0.00 -0.04 2.34 2.30 1x47A16 TYR 25 H 0.18 0.37 -0.02 -0.55 8.29 8.27 1x47A16 TYR 25 HA -0.02 -0.00 0.33 -0.75 4.56 4.11 1x47A16 TYR 25 HB2 -0.05 -0.05 0.04 -0.04 3.06 2.96 1x47A16 TYR 25 HB3 -0.04 0.10 0.01 -0.04 2.98 3.02 1x47A16 TYR 25 HD2 -0.07 0.04 -0.16 -0.04 7.15 6.92 1x47A16 TYR 25 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 1x47A16 MET 26 H 0.24 0.57 -0.35 -0.55 8.47 8.38 1x47A16 MET 26 HA 0.09 -0.07 0.51 -0.75 4.52 4.30 1x47A16 MET 26 HB2 0.05 0.26 0.43 -0.04 2.15 2.85 1x47A16 MET 26 HB3 -0.03 0.05 0.15 -0.04 2.03 2.15 1x47A16 MET 26 HG2 0.06 -0.10 0.10 -0.04 2.63 2.64 1x47A16 MET 26 HG3 0.02 0.16 0.10 -0.04 2.56 2.80 1x47A16 MET 26 HE3 -0.12 -0.00 -0.07 -0.04 2.10 1.87 1x47A16 GLN 27 H 0.10 0.92 0.23 -0.55 8.47 9.17 1x47A16 GLN 27 HA 0.02 -0.29 0.51 -0.75 4.36 3.84 1x47A16 GLN 27 HB2 0.14 -0.04 -0.05 -0.04 2.15 2.15 1x47A16 GLN 27 HB3 0.15 0.12 0.07 -0.04 2.02 2.32 1x47A16 GLN 27 HG2 0.05 -0.06 -0.06 -0.04 2.40 2.29 1x47A16 GLN 27 HG3 0.03 0.05 -0.19 -0.04 2.39 2.23 1x47A16 GLN 27 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1x47A16 GLN 27 HE22 0.01 0.03 0.02 -0.04 7.69 7.70 1x47A16 ARG 28 H -0.04 0.24 -0.92 -0.55 8.46 7.19 1x47A16 ARG 28 HA -0.04 0.08 0.69 -0.75 4.34 4.31 1x47A16 ARG 28 HB2 -0.03 -0.10 -0.13 -0.04 1.90 1.60 1x47A16 ARG 28 HB3 -0.13 0.03 0.14 -0.04 1.80 1.81 1x47A16 ARG 28 HG2 -0.16 -0.02 -0.17 -0.04 1.67 1.28 1x47A16 ARG 28 HG3 -0.08 0.01 -0.10 -0.04 1.67 1.46 1x47A16 ARG 28 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.08 1x47A16 ARG 28 HD3 -0.03 -0.07 -0.08 -0.04 3.22 3.00 1x47A16 VAL 29 H -0.28 0.78 0.31 -0.55 8.24 8.50 1x47A16 VAL 29 HA -0.16 0.12 0.80 -0.75 4.13 4.13 1x47A16 VAL 29 HB -0.25 -0.03 0.07 -0.04 2.12 1.86 1x47A16 VAL 29 HG13 -0.59 0.01 0.01 -0.04 0.97 0.35 1x47A16 VAL 29 HG23 -0.51 0.05 0.09 -0.04 0.95 0.54 1x47A16 LEU 30 H -0.14 0.24 0.38 -0.55 8.37 8.30 1x47A16 LEU 30 HA -0.05 0.04 0.53 -0.75 4.35 4.12 1x47A16 LEU 30 HB2 -0.04 0.05 0.22 -0.04 1.64 1.82 1x47A16 LEU 30 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.47 1x47A16 LEU 30 HG -0.03 -0.04 0.08 -0.04 1.64 1.62 1x47A16 LEU 30 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 1x47A16 LEU 30 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1x47A16 LYS 31 H -0.04 0.68 0.29 -0.55 8.42 8.79 1x47A16 LYS 31 HA -0.01 0.19 0.31 -0.75 4.32 4.06 1x47A16 LYS 31 HB2 -0.03 0.09 -0.65 -0.04 1.87 1.24 1x47A16 LYS 31 HB3 -0.01 -0.02 0.31 -0.04 1.79 2.02 1x47A16 LYS 31 HG2 -0.01 -0.13 0.08 -0.04 1.46 1.36 1x47A16 LYS 31 HG3 -0.01 0.15 0.09 -0.04 1.46 1.65 1x47A16 LYS 31 HD2 -0.03 0.17 -0.08 -0.04 1.69 1.71 1x47A16 LYS 31 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.53 1x47A16 LYS 31 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1x47A16 LYS 31 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1x47A16 VAL 32 H -0.01 0.17 -0.15 -0.55 8.24 7.70 1x47A16 VAL 32 HA 0.01 0.14 0.69 -0.75 4.13 4.22 1x47A16 VAL 32 HB -0.02 -0.03 -0.05 -0.04 2.12 1.98 1x47A16 VAL 32 HG13 -0.01 0.08 -0.34 -0.04 0.97 0.66 1x47A16 VAL 32 HG23 -0.05 -0.02 -0.20 -0.04 0.95 0.64 1x47A16 ARG 33 H 0.02 0.15 0.09 -0.55 8.46 8.17 1x47A16 ARG 33 HA -0.04 0.18 0.68 -0.75 4.34 4.41 1x47A16 ARG 33 HB2 0.06 -0.04 0.15 -0.04 1.90 2.03 1x47A16 ARG 33 HB3 0.11 0.06 -0.04 -0.04 1.80 1.88 1x47A16 ARG 33 HG2 0.27 0.02 -0.07 -0.04 1.67 1.84 1x47A16 ARG 33 HG3 0.11 -0.00 -0.00 -0.04 1.67 1.74 1x47A16 ARG 33 HD2 0.16 -0.03 -0.02 -0.04 3.22 3.29 1x47A16 ARG 33 HD3 0.49 0.05 -0.00 -0.04 3.22 3.72 1x47A16 PRO 34 HA -0.14 0.02 0.62 -0.51 4.44 4.42 1x47A16 PRO 34 HB2 -0.32 0.00 -0.13 -0.04 2.28 1.80 1x47A16 PRO 34 HB3 -0.24 0.02 -0.01 -0.04 2.02 1.74 1x47A16 PRO 34 HG2 -0.39 -0.02 0.06 -0.04 2.03 1.64 1x47A16 PRO 34 HG3 -0.27 0.09 0.05 -0.04 2.03 1.87 1x47A16 PRO 34 HD2 -1.53 0.03 0.27 -0.04 3.68 2.40 1x47A16 PRO 34 HD3 -0.38 0.41 0.44 -0.04 3.65 4.08 1x47A16 VAL 35 H -0.08 0.63 0.41 -0.55 8.24 8.65 1x47A16 VAL 35 HA 0.11 0.12 0.82 -0.75 4.13 4.43 1x47A16 VAL 35 HB -0.00 0.01 0.19 -0.04 2.12 2.28 1x47A16 VAL 35 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.83 1x47A16 VAL 35 HG23 0.05 0.02 -0.03 -0.04 0.95 0.94 1x47A16 TYR 36 H 0.30 0.17 0.20 -0.55 8.29 8.41 1x47A16 TYR 36 HA -0.20 0.23 1.07 -0.75 4.56 4.90 1x47A16 TYR 36 HB2 0.08 -0.03 0.26 -0.04 3.06 3.32 1x47A16 TYR 36 HB3 -0.45 0.01 0.07 -0.04 2.98 2.56 1x47A16 TYR 36 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.09 1x47A16 TYR 36 HE2 0.01 0.01 -0.04 -0.04 6.85 6.80 1x47A16 ASN 37 H -0.24 0.35 0.25 -0.55 8.53 8.34 1x47A16 ASN 37 HA -0.05 0.31 0.80 -0.75 4.76 5.06 1x47A16 ASN 37 HB2 -0.00 -0.03 0.04 -0.04 2.88 2.84 1x47A16 ASN 37 HB3 0.15 -0.01 -0.13 -0.04 2.79 2.76 1x47A16 ASN 37 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 1x47A16 ASN 37 HD22 0.06 -0.21 0.12 -0.04 7.74 7.67 1x47A16 PHE 38 H 0.17 0.24 0.15 -0.55 8.34 8.35 1x47A16 PHE 38 HA -0.38 0.18 1.09 -0.75 4.62 4.76 1x47A16 PHE 38 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.12 1x47A16 PHE 38 HB3 -0.07 0.06 0.07 -0.04 3.06 3.07 1x47A16 PHE 38 HD2 0.01 -0.00 0.03 -0.04 7.28 7.27 1x47A16 PHE 38 HE2 0.08 -0.05 0.03 -0.04 7.38 7.40 1x47A16 PHE 38 HZ 0.04 -0.07 0.01 -0.04 7.32 7.25 1x47A16 PHE 39 H -0.54 0.62 0.21 -0.55 8.34 8.07 1x47A16 PHE 39 HA 0.06 0.08 0.60 -0.75 4.62 4.60 1x47A16 PHE 39 HB2 0.02 0.06 0.03 -0.04 3.15 3.22 1x47A16 PHE 39 HB3 0.04 0.05 -0.13 -0.04 3.06 2.98 1x47A16 PHE 39 HD2 0.02 0.13 -0.45 -0.04 7.28 6.94 1x47A16 PHE 39 HE2 -0.01 -0.03 -0.25 -0.04 7.38 7.05 1x47A16 PHE 39 HZ -0.01 -0.01 -0.26 -0.04 7.32 7.00 1x47A16 GLU 40 H 0.18 0.07 0.13 -0.55 8.60 8.44 1x47A16 GLU 40 HA 0.04 0.31 0.73 -0.75 4.29 4.62 1x47A16 GLU 40 HB2 0.00 0.06 0.15 -0.04 2.09 2.26 1x47A16 GLU 40 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 1x47A16 GLU 40 HG2 0.06 -0.07 0.03 -0.04 2.34 2.32 1x47A16 GLU 40 HG3 0.06 0.02 -0.37 -0.04 2.34 2.01 1x47A16 CYS 41 H 0.04 0.22 0.24 -0.55 8.50 8.45 1x47A16 CYS 41 HA 0.12 0.15 0.86 -0.75 4.58 4.96 1x47A16 CYS 41 HB2 0.11 0.01 -0.08 -0.04 2.97 2.97 1x47A16 CYS 41 HB3 0.06 0.17 0.02 -0.04 2.97 3.18 1x47A16 GLU 42 H 0.04 0.10 0.10 -0.55 8.60 8.29 1x47A16 GLU 42 HA 0.02 0.12 0.42 -0.75 4.29 4.10 1x47A16 GLU 42 HB2 0.02 -0.05 0.13 -0.04 2.09 2.14 1x47A16 GLU 42 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 1x47A16 GLU 42 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1x47A16 GLU 42 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.31 1x47A16 ASN 43 H 0.03 0.00 -0.05 -0.55 8.53 7.97 1x47A16 ASN 43 HA 0.02 0.18 0.50 -0.75 4.76 4.71 1x47A16 ASN 43 HB2 0.03 -0.00 0.07 -0.04 2.88 2.94 1x47A16 ASN 43 HB3 0.03 -0.19 -0.07 -0.04 2.79 2.52 1x47A16 ASN 43 HD21 0.02 -0.08 0.04 -0.04 7.03 6.97 1x47A16 ASN 43 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1x47A16 PRO 44 HA 0.02 0.17 0.36 -0.51 4.44 4.48 1x47A16 PRO 44 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1x47A16 PRO 44 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1x47A16 PRO 44 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1x47A16 PRO 44 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1x47A16 PRO 44 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 1x47A16 PRO 44 HD3 0.01 0.23 0.24 -0.04 3.65 4.09 1x47A16 SER 45 H 0.03 0.02 -0.34 -0.55 8.46 7.63 1x47A16 SER 45 HA 0.04 0.06 0.30 -0.75 4.49 4.13 1x47A16 SER 45 HB2 0.03 -0.06 0.02 -0.04 3.95 3.90 1x47A16 SER 45 HB3 0.04 0.03 -0.10 -0.04 3.93 3.86 1x47A16 GLU 46 H 0.06 0.09 -0.33 -0.55 8.60 7.88 1x47A16 GLU 46 HA 0.14 0.28 0.88 -0.75 4.29 4.84 1x47A16 GLU 46 HB2 0.07 -0.05 -0.03 -0.04 2.09 2.05 1x47A16 GLU 46 HB3 0.11 0.09 -0.06 -0.04 1.99 2.09 1x47A16 GLU 46 HG2 0.06 -0.15 -0.49 -0.04 2.34 1.72 1x47A16 GLU 46 HG3 0.05 -0.02 -0.63 -0.04 2.34 1.71 1x47A16 PRO 47 HA 0.01 0.07 0.51 -0.51 4.44 4.52 1x47A16 PRO 47 HB2 -0.26 -0.03 0.00 -0.04 2.28 1.95 1x47A16 PRO 47 HB3 -0.05 0.06 0.07 -0.04 2.02 2.05 1x47A16 PRO 47 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 1x47A16 PRO 47 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1x47A16 PRO 47 HD2 0.37 0.09 0.22 -0.04 3.68 4.32 1x47A16 PRO 47 HD3 0.12 0.44 -0.29 -0.04 3.65 3.89 1x47A16 PHE 48 H 0.39 0.24 -0.18 -0.55 8.34 8.24 1x47A16 PHE 48 HA 0.00 0.10 0.60 -0.75 4.62 4.57 1x47A16 PHE 48 HB2 0.01 0.26 -0.05 -0.04 3.15 3.33 1x47A16 PHE 48 HB3 0.01 -0.08 -0.31 -0.04 3.06 2.64 1x47A16 PHE 48 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 1x47A16 PHE 48 HE2 -0.03 -0.01 0.03 -0.04 7.38 7.33 1x47A16 PHE 48 HZ -0.02 -0.02 0.02 -0.04 7.32 7.26 1x47A16 GLY 49 H -0.00 0.43 0.32 -0.55 8.43 8.63 1x47A16 GLY 49 HA2 0.00 0.09 1.09 -0.51 4.01 4.69 1x47A16 GLY 49 HA3 -0.05 0.07 0.21 -0.51 4.01 3.73 1x47A16 ALA 50 H -0.17 0.82 0.44 -0.55 8.40 8.94 1x47A16 ALA 50 HA -0.61 0.16 0.94 -0.75 4.34 4.08 1x47A16 ALA 50 HB3 -0.05 -0.04 -0.15 -0.04 1.41 1.13 1x47A16 SER 51 H -0.41 1.06 0.47 -0.55 8.46 9.03 1x47A16 SER 51 HA -0.05 0.24 1.18 -0.75 4.49 5.11 1x47A16 SER 51 HB2 0.10 -0.00 0.02 -0.04 3.95 4.02 1x47A16 SER 51 HB3 0.35 -0.01 -0.15 -0.04 3.93 4.08 1x47A16 VAL 52 H -0.07 0.50 0.27 -0.55 8.24 8.40 1x47A16 VAL 52 HA -0.42 0.20 1.11 -0.75 4.13 4.27 1x47A16 VAL 52 HB -0.16 -0.02 0.28 -0.04 2.12 2.18 1x47A16 VAL 52 HG13 -0.35 -0.00 -0.15 -0.04 0.97 0.42 1x47A16 VAL 52 HG23 -0.54 -0.03 -0.34 -0.04 0.95 -0.01 1x47A16 THR 53 H -0.15 0.84 0.35 -0.55 8.28 8.77 1x47A16 THR 53 HA 0.05 0.29 0.78 -0.75 4.39 4.75 1x47A16 THR 53 HB 0.01 -0.10 -0.18 -0.04 4.32 4.01 1x47A16 THR 53 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 1x47A16 ILE 54 H 0.12 1.08 0.27 -0.55 8.25 9.17 1x47A16 ILE 54 HA -0.11 0.06 0.88 -0.75 4.18 4.25 1x47A16 ILE 54 HB -0.29 0.09 0.16 -0.04 1.89 1.81 1x47A16 ILE 54 HG12 -0.31 -0.00 -0.07 -0.04 1.49 1.07 1x47A16 ILE 54 HG13 -0.38 -0.02 -0.24 -0.04 1.21 0.53 1x47A16 ILE 54 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 1x47A16 ILE 54 HD13 -1.08 0.01 -0.02 -0.04 0.88 -0.25 1x47A16 ASP 55 H -0.03 0.26 0.12 -0.55 8.40 8.21 1x47A16 ASP 55 HA 0.00 0.06 0.31 -0.75 4.63 4.25 1x47A16 ASP 55 HB2 0.00 -0.01 -0.16 -0.04 2.71 2.50 1x47A16 ASP 55 HB3 0.03 0.22 0.13 -0.04 2.70 3.04 1x47A16 GLY 56 H 0.02 0.01 -0.94 -0.55 8.43 6.97 1x47A16 GLY 56 HA2 0.02 -0.03 0.19 -0.51 4.01 3.69 1x47A16 GLY 56 HA3 0.02 0.22 0.75 -0.51 4.01 4.49 1x47A16 VAL 57 H 0.08 0.45 -0.30 -0.55 8.24 7.91 1x47A16 VAL 57 HA 0.03 0.05 0.50 -0.75 4.13 3.95 1x47A16 VAL 57 HB 0.26 0.11 0.16 -0.04 2.12 2.61 1x47A16 VAL 57 HG13 -0.13 0.05 -0.06 -0.04 0.97 0.79 1x47A16 VAL 57 HG23 0.04 0.01 -0.01 -0.04 0.95 0.94 1x47A16 THR 58 H -0.01 0.14 0.21 -0.55 8.28 8.06 1x47A16 THR 58 HA 0.10 0.07 0.62 -0.75 4.39 4.43 1x47A16 THR 58 HB -0.03 0.02 0.06 -0.04 4.32 4.33 1x47A16 THR 58 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.06 1x47A16 TYR 59 H 0.16 0.23 0.14 -0.55 8.29 8.26 1x47A16 TYR 59 HA -0.02 0.20 0.90 -0.75 4.56 4.88 1x47A16 TYR 59 HB2 -0.07 0.12 0.31 -0.04 3.06 3.38 1x47A16 TYR 59 HB3 -0.04 -0.02 0.17 -0.04 2.98 3.05 1x47A16 TYR 59 HD2 -0.04 0.04 -0.18 -0.04 7.15 6.93 1x47A16 TYR 59 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1x47A16 GLY 60 H 0.11 0.19 0.31 -0.55 8.43 8.50 1x47A16 GLY 60 HA2 0.05 0.12 0.74 -0.51 4.01 4.40 1x47A16 GLY 60 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 1x47A16 SER 61 H 0.04 0.31 0.23 -0.55 8.46 8.49 1x47A16 SER 61 HA 0.06 0.21 1.17 -0.75 4.49 5.17 1x47A16 SER 61 HB2 0.27 0.01 -0.00 -0.04 3.95 4.19 1x47A16 SER 61 HB3 0.09 -0.03 -0.19 -0.04 3.93 3.76 1x47A16 GLY 62 H 0.04 0.74 0.40 -0.55 8.43 9.07 1x47A16 GLY 62 HA2 0.08 0.10 0.61 -0.51 4.01 4.29 1x47A16 GLY 62 HA3 0.05 0.00 0.31 -0.51 4.01 3.86 1x47A16 THR 63 H 0.06 0.19 0.22 -0.55 8.28 8.21 1x47A16 THR 63 HA 0.06 0.15 1.07 -0.75 4.39 4.92 1x47A16 THR 63 HB 0.10 0.24 -0.10 -0.04 4.32 4.52 1x47A16 THR 63 HG23 0.13 0.01 -0.28 -0.04 1.22 1.04 1x47A16 ALA 64 H 0.12 0.87 0.35 -0.55 8.40 9.19 1x47A16 ALA 64 HA 0.04 0.10 0.45 -0.75 4.34 4.18 1x47A16 ALA 64 HB3 0.01 -0.06 -0.04 -0.04 1.41 1.28 1x47A16 SER 65 H -0.01 0.10 0.18 -0.55 8.46 8.19 1x47A16 SER 65 HA 0.05 0.22 0.59 -0.75 4.49 4.59 1x47A16 SER 65 HB2 -0.01 0.07 0.15 -0.04 3.95 4.11 1x47A16 SER 65 HB3 -0.06 -0.09 0.15 -0.04 3.93 3.88 1x47A16 SER 66 H -0.14 -0.06 -0.12 -0.55 8.46 7.59 1x47A16 SER 66 HA -1.00 0.36 0.95 -0.75 4.49 4.05 1x47A16 SER 66 HB2 -0.18 0.01 0.02 -0.04 3.95 3.76 1x47A16 SER 66 HB3 -0.17 -0.23 0.02 -0.04 3.93 3.51 1x47A16 LYS 67 H -0.23 0.15 0.12 -0.55 8.42 7.91 1x47A16 LYS 67 HA 0.17 0.24 0.53 -0.75 4.32 4.51 1x47A16 LYS 67 HB2 0.10 0.05 0.09 -0.04 1.87 2.07 1x47A16 LYS 67 HB3 0.03 -0.03 0.04 -0.04 1.79 1.78 1x47A16 LYS 67 HG2 0.12 -0.01 -0.07 -0.04 1.46 1.46 1x47A16 LYS 67 HG3 0.23 0.06 -0.04 -0.04 1.46 1.67 1x47A16 LYS 67 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1x47A16 LYS 67 HD3 -0.19 0.04 -0.05 -0.04 1.68 1.43 1x47A16 LYS 67 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1x47A16 LYS 67 HE3 -0.10 -0.00 -0.05 -0.04 2.99 2.80 1x47A16 LYS 68 H -0.03 0.11 0.04 -0.55 8.42 7.99 1x47A16 LYS 68 HA 0.04 0.11 0.31 -0.75 4.32 4.03 1x47A16 LYS 68 HB2 -0.02 0.02 0.13 -0.04 1.87 1.95 1x47A16 LYS 68 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 1x47A16 LYS 68 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1x47A16 LYS 68 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1x47A16 LYS 68 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.67 1x47A16 LYS 68 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1x47A16 LYS 68 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1x47A16 LYS 68 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.94 1x47A16 LEU 69 H -0.02 0.05 -0.33 -0.55 8.37 7.52 1x47A16 LEU 69 HA 0.01 0.04 0.26 -0.75 4.35 3.91 1x47A16 LEU 69 HB2 -0.02 -0.05 -0.07 -0.04 1.64 1.46 1x47A16 LEU 69 HB3 0.00 0.13 -0.08 -0.04 1.64 1.66 1x47A16 LEU 69 HG -0.04 -0.03 0.02 -0.04 1.64 1.55 1x47A16 LEU 69 HD13 -0.01 0.04 0.00 -0.04 0.93 0.92 1x47A16 LEU 69 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 1x47A16 ALA 70 H 0.05 0.23 -0.48 -0.55 8.40 7.65 1x47A16 ALA 70 HA 0.05 0.02 0.07 -0.75 4.34 3.73 1x47A16 ALA 70 HB3 0.09 0.07 0.00 -0.04 1.41 1.53 1x47A16 LYS 71 H 0.13 0.57 -0.12 -0.55 8.42 8.44 1x47A16 LYS 71 HA 0.17 0.06 0.31 -0.75 4.32 4.10 1x47A16 LYS 71 HB2 0.20 0.04 0.05 -0.04 1.87 2.11 1x47A16 LYS 71 HB3 0.14 -0.09 0.00 -0.04 1.79 1.80 1x47A16 LYS 71 HG2 0.38 -0.03 -0.01 -0.04 1.46 1.77 1x47A16 LYS 71 HG3 0.41 0.07 -0.01 -0.04 1.46 1.89 1x47A16 LYS 71 HD2 0.36 0.08 -0.00 -0.04 1.69 2.09 1x47A16 LYS 71 HD3 0.12 -0.09 -0.03 -0.04 1.68 1.65 1x47A16 LYS 71 HE2 -0.21 -0.10 -0.04 -0.04 2.99 2.59 1x47A16 LYS 71 HE3 -1.00 0.08 -0.00 -0.04 2.99 2.03 1x47A16 ASN 72 H 0.08 0.98 -0.06 -0.55 8.53 8.97 1x47A16 ASN 72 HA 0.09 -0.16 0.33 -0.75 4.76 4.26 1x47A16 ASN 72 HB2 0.04 0.16 0.15 -0.04 2.88 3.19 1x47A16 ASN 72 HB3 0.04 -0.03 -0.04 -0.04 2.79 2.72 1x47A16 ASN 72 HD21 0.02 -0.01 -0.21 -0.04 7.03 6.78 1x47A16 ASN 72 HD22 0.02 -0.04 -0.12 -0.04 7.74 7.55 1x47A16 LYS 73 H 0.05 0.99 -0.07 -0.55 8.42 8.84 1x47A16 LYS 73 HA 0.03 -0.04 0.39 -0.75 4.32 3.95 1x47A16 LYS 73 HB2 0.04 0.12 0.03 -0.04 1.87 2.02 1x47A16 LYS 73 HB3 0.03 -0.03 -0.08 -0.04 1.79 1.68 1x47A16 LYS 73 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 1x47A16 LYS 73 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 1x47A16 LYS 73 HD2 0.02 -0.17 -0.18 -0.04 1.69 1.32 1x47A16 LYS 73 HD3 0.03 0.11 -0.11 -0.04 1.68 1.67 1x47A16 LYS 73 HE2 0.02 0.01 0.04 -0.04 2.99 3.03 1x47A16 LYS 73 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1x47A16 ALA 74 H 0.04 1.04 -0.05 -0.55 8.40 8.88 1x47A16 ALA 74 HA 0.00 -0.07 -0.01 -0.75 4.34 3.50 1x47A16 ALA 74 HB3 -0.04 0.02 -0.14 -0.04 1.41 1.21 1x47A16 ALA 75 H 0.07 0.65 -0.30 -0.55 8.40 8.27 1x47A16 ALA 75 HA -0.05 0.05 0.50 -0.75 4.34 4.09 1x47A16 ALA 75 HB3 0.12 0.02 -0.07 -0.04 1.41 1.44 1x47A16 ARG 76 H 0.06 1.01 0.14 -0.55 8.46 9.12 1x47A16 ARG 76 HA 0.13 -0.08 0.34 -0.75 4.34 3.98 1x47A16 ARG 76 HB2 0.05 -0.05 0.10 -0.04 1.90 1.96 1x47A16 ARG 76 HB3 0.04 0.04 0.17 -0.04 1.80 2.01 1x47A16 ARG 76 HG2 0.04 0.04 -0.21 -0.04 1.67 1.50 1x47A16 ARG 76 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1x47A16 ARG 76 HD2 -0.02 -0.07 -0.04 -0.04 3.22 3.05 1x47A16 ARG 76 HD3 0.01 0.02 -0.05 -0.04 3.22 3.15 1x47A16 ALA 77 H 0.04 0.84 -0.35 -0.55 8.40 8.38 1x47A16 ALA 77 HA 0.05 0.02 0.42 -0.75 4.34 4.07 1x47A16 ALA 77 HB3 0.03 0.05 0.07 -0.04 1.41 1.53 1x47A16 THR 78 H 0.01 0.45 0.08 -0.55 8.28 8.27 1x47A16 THR 78 HA 0.07 -0.03 0.36 -0.75 4.39 4.04 1x47A16 THR 78 HB -0.08 0.10 0.27 -0.04 4.32 4.57 1x47A16 THR 78 HG23 -0.19 -0.01 0.04 -0.04 1.22 1.02 1x47A16 LEU 79 H -0.00 0.54 -0.59 -0.55 8.37 7.77 1x47A16 LEU 79 HA -0.25 -0.01 0.47 -0.75 4.35 3.81 1x47A16 LEU 79 HB2 0.12 0.23 0.17 -0.04 1.64 2.12 1x47A16 LEU 79 HB3 -0.20 -0.04 0.03 -0.04 1.64 1.39 1x47A16 LEU 79 HG -0.08 0.02 -0.06 -0.04 1.64 1.48 1x47A16 LEU 79 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 1x47A16 LEU 79 HD23 -0.47 -0.01 -0.03 -0.04 0.89 0.34 1x47A16 GLU 80 H 0.13 0.50 0.19 -0.55 8.60 8.88 1x47A16 GLU 80 HA 0.15 0.14 0.36 -0.75 4.29 4.19 1x47A16 GLU 80 HB2 0.07 0.03 0.13 -0.04 2.09 2.28 1x47A16 GLU 80 HB3 0.08 -0.01 0.04 -0.04 1.99 2.06 1x47A16 GLU 80 HG2 0.30 -0.08 0.14 -0.04 2.34 2.66 1x47A16 GLU 80 HG3 0.08 -0.06 0.03 -0.04 2.34 2.36 1x47A16 ILE 81 H 0.03 0.45 -0.70 -0.55 8.25 7.48 1x47A16 ILE 81 HA 0.04 -0.01 0.32 -0.75 4.18 3.77 1x47A16 ILE 81 HB 0.09 0.21 0.09 -0.04 1.89 2.24 1x47A16 ILE 81 HG12 0.04 -0.03 -0.09 -0.04 1.49 1.37 1x47A16 ILE 81 HG13 0.05 0.17 -0.23 -0.04 1.21 1.15 1x47A16 ILE 81 HG23 0.14 -0.02 -0.08 -0.04 0.93 0.92 1x47A16 ILE 81 HD13 0.10 -0.04 -0.26 -0.04 0.88 0.65 1x47A16 LEU 82 H -0.04 0.44 0.07 -0.55 8.37 8.29 1x47A16 LEU 82 HA 0.03 0.03 0.57 -0.75 4.35 4.22 1x47A16 LEU 82 HB2 -0.24 -0.01 0.17 -0.04 1.64 1.51 1x47A16 LEU 82 HB3 0.03 -0.09 0.08 -0.04 1.64 1.61 1x47A16 LEU 82 HG 0.01 0.03 0.08 -0.04 1.64 1.71 1x47A16 LEU 82 HD13 -0.17 -0.01 0.01 -0.04 0.93 0.72 1x47A16 LEU 82 HD23 0.06 -0.02 0.02 -0.04 0.89 0.90 1x47A16 ILE 83 H -0.12 1.03 0.00 -0.55 8.25 8.61 1x47A16 ILE 83 HA -0.04 0.15 0.87 -0.75 4.18 4.41 1x47A16 ILE 83 HB -0.18 -0.03 -0.06 -0.04 1.89 1.57 1x47A16 ILE 83 HG12 -0.35 0.03 -0.16 -0.04 1.49 0.96 1x47A16 ILE 83 HG13 -0.42 0.21 0.00 -0.04 1.21 0.95 1x47A16 ILE 83 HG23 -0.10 -0.07 0.03 -0.04 0.93 0.75 1x47A16 ILE 83 HD13 -0.87 -0.03 -0.04 -0.04 0.88 -0.10 1x47A16 PRO 84 HA 0.03 0.26 0.50 -0.51 4.44 4.73 1x47A16 PRO 84 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 1x47A16 PRO 84 HB3 0.02 0.06 0.09 -0.04 2.02 2.16 1x47A16 PRO 84 HG2 0.02 -0.06 0.05 -0.04 2.03 2.00 1x47A16 PRO 84 HG3 0.02 0.06 0.07 -0.04 2.03 2.15 1x47A16 PRO 84 HD2 0.01 -0.09 0.24 -0.04 3.68 3.80 1x47A16 PRO 84 HD3 0.01 0.55 0.26 -0.04 3.65 4.43 1x47A16 ASP 85 H 0.05 -0.06 -0.41 -0.55 8.40 7.43 1x47A16 ASP 85 HA 0.06 0.31 0.99 -0.75 4.63 5.23 1x47A16 ASP 85 HB2 0.04 -0.05 0.05 -0.04 2.71 2.72 1x47A16 ASP 85 HB3 0.07 -0.05 -0.07 -0.04 2.70 2.62 1x47A16 PHE 86 H 0.11 0.07 -0.01 -0.55 8.34 7.95 1x47A16 PHE 86 HA -0.01 -0.02 0.35 -0.75 4.62 4.18 1x47A16 PHE 86 HB2 -0.03 0.09 -0.39 -0.04 3.15 2.78 1x47A16 PHE 86 HB3 -0.02 0.16 0.29 -0.04 3.06 3.46 1x47A16 PHE 86 HD2 -0.03 0.05 -0.05 -0.04 7.28 7.21 1x47A16 PHE 86 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.30 1x47A16 PHE 86 HZ -0.02 -0.09 -0.01 -0.04 7.32 7.15 1x47A16 VAL 87 H 0.11 0.95 0.27 -0.55 8.24 9.01 1x47A16 VAL 87 HA 0.03 0.09 0.88 -0.75 4.13 4.38 1x47A16 VAL 87 HB -0.07 0.11 -0.01 -0.04 2.12 2.11 1x47A16 VAL 87 HG13 -0.07 -0.05 0.01 -0.04 0.97 0.82 1x47A16 VAL 87 HG23 -0.37 0.02 -0.08 -0.04 0.95 0.47 1x47A16 LYS 88 H 0.01 0.05 0.09 -0.55 8.42 8.01 1x47A16 LYS 88 HA 0.02 0.16 0.44 -0.75 4.32 4.18 1x47A16 LYS 88 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 1x47A16 LYS 88 HB3 0.01 -0.11 0.09 -0.04 1.79 1.73 1x47A16 LYS 88 HG2 0.02 0.07 -0.02 -0.04 1.46 1.49 1x47A16 LYS 88 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1x47A16 LYS 88 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1x47A16 LYS 88 HD3 0.01 -0.02 -0.28 -0.04 1.68 1.35 1x47A16 LYS 88 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 1x47A16 LYS 88 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1x47A16 GLN 89 H -0.01 -0.01 0.03 -0.55 8.47 7.94 1x47A16 GLN 89 HA -0.01 -0.06 0.34 -0.75 4.36 3.88 1x47A16 GLN 89 HB2 -0.01 0.15 -0.37 -0.04 2.15 1.87 1x47A16 GLN 89 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.99 1x47A16 GLN 89 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.30 1x47A16 GLN 89 HG3 -0.04 0.03 -0.07 -0.04 2.39 2.27 1x47A16 GLN 89 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.89 1x47A16 GLN 89 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1x47A16 THR 90 H -0.00 0.03 0.01 -0.55 8.28 7.77 1x47A16 THR 90 HA 0.00 0.17 0.52 -0.75 4.39 4.33 1x47A16 THR 90 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 1x47A16 THR 90 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 1x47A16 SER 91 H 0.00 0.55 0.40 -0.55 8.46 8.86 1x47A16 SER 91 HA 0.00 0.02 0.33 -0.75 4.49 4.09 1x47A16 SER 91 HB2 -0.00 -0.00 -0.58 -0.04 3.95 3.32 1x47A16 SER 91 HB3 -0.00 -0.18 -0.05 -0.04 3.93 3.66 1x47A16 GLU 92 H 0.00 0.14 0.03 -0.55 8.60 8.23 1x47A16 GLU 92 HA 0.00 0.31 1.00 -0.75 4.29 4.86 1x47A16 GLU 92 HB2 0.00 0.02 0.26 -0.04 2.09 2.33 1x47A16 GLU 92 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1x47A16 GLU 92 HG2 0.00 0.18 0.04 -0.04 2.34 2.52 1x47A16 GLU 92 HG3 0.00 -0.23 0.14 -0.04 2.34 2.21 1x47A16 SER 93 H -0.00 0.14 -0.35 -0.55 8.46 7.70 1x47A16 SER 93 HA -0.00 -0.03 0.33 -0.75 4.49 4.03 1x47A16 SER 93 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.88 1x47A16 SER 93 HB3 0.00 0.17 0.10 -0.04 3.93 4.15 1x47A16 GLY 94 H -0.00 0.01 0.01 -0.55 8.43 7.90 1x47A16 GLY 94 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 1x47A16 GLY 94 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88 1x47A16 PRO 95 HA -0.00 -0.05 0.43 -0.51 4.44 4.31 1x47A16 PRO 95 HB2 -0.00 0.11 0.18 -0.04 2.28 2.52 1x47A16 PRO 95 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1x47A16 PRO 95 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 1x47A16 PRO 95 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 1x47A16 PRO 95 HD2 -0.00 0.14 0.10 -0.04 3.68 3.88 1x47A16 PRO 95 HD3 -0.00 0.04 0.16 -0.04 3.65 3.80 1x47A16 SER 96 H 0.00 0.62 0.03 -0.55 8.46 8.56 1x47A16 SER 96 HA 0.00 0.14 0.77 -0.75 4.49 4.65 1x47A16 SER 96 HB2 0.00 0.19 0.11 -0.04 3.95 4.21 1x47A16 SER 96 HB3 0.00 0.01 0.24 -0.04 3.93 4.14 1x47A16 SER 97 H 0.00 0.13 0.19 -0.55 8.46 8.23 1x47A16 SER 97 HA 0.00 0.20 0.75 -0.75 4.49 4.69 1x47A16 SER 97 HB2 0.00 -0.10 0.20 -0.04 3.95 4.01 1x47A16 SER 97 HB3 0.00 0.01 0.03 -0.04 3.93 3.92 1x47A16 GLY 98 H 0.00 0.03 0.03 -0.55 8.43 7.94 1x47A16 GLY 98 HA2 0.00 0.23 0.48 -0.51 4.01 4.21 1x47A16 GLY 98 HA3 0.00 0.02 0.15 -0.51 4.01 3.67