============================================================================= 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 5 1.000 2.933 6.855 -6.644 -99.200 -91.000 TYR 9 0.840 7.402 11.124 -7.565 -99.200 -91.000 HIS 13 0.900 12.301 13.420 -11.347 -99.200 -91.000 PHE 23 1.000 13.960 16.262 -8.866 -99.200 -91.000 PHE 25 1.000 6.355 19.299 -17.078 -99.200 -91.000 TYR 46 0.840 -28.315 -15.085 3.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss3A9 ASP 1 HA 0.02 -0.16 0.23 -0.75 4.63 3.96 1ss3A9 ASP 1 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 1ss3A9 ASP 1 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 1ss3A9 GLU 2 H 0.01 0.07 0.15 -0.55 8.60 8.29 1ss3A9 GLU 2 HA -0.00 0.26 0.87 -0.75 4.29 4.66 1ss3A9 GLU 2 HB2 -0.01 0.03 0.11 -0.04 2.09 2.17 1ss3A9 GLU 2 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 1ss3A9 GLU 2 HG2 -0.05 0.01 0.01 -0.04 2.34 2.26 1ss3A9 GLU 2 HG3 -0.09 0.02 0.07 -0.04 2.34 2.30 1ss3A9 ALA 3 H 0.03 0.08 0.17 -0.55 8.40 8.14 1ss3A9 ALA 3 HA 0.05 0.11 0.43 -0.75 4.34 4.18 1ss3A9 ALA 3 HB3 0.03 0.04 0.13 -0.04 1.41 1.56 1ss3A9 GLN 4 H 0.05 0.11 -0.07 -0.55 8.47 8.02 1ss3A9 GLN 4 HA 0.04 0.08 0.31 -0.75 4.36 4.03 1ss3A9 GLN 4 HB2 0.04 0.07 0.04 -0.04 2.15 2.27 1ss3A9 GLN 4 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 1ss3A9 GLN 4 HG2 0.11 -0.08 -0.25 -0.04 2.40 2.13 1ss3A9 GLN 4 HG3 0.12 0.08 -0.37 -0.04 2.39 2.18 1ss3A9 GLN 4 HE21 0.12 0.05 -0.04 -0.04 6.97 7.06 1ss3A9 GLN 4 HE22 0.05 0.02 0.00 -0.04 7.69 7.73 1ss3A9 PHE 5 H 0.19 0.07 -0.76 -0.55 8.34 7.30 1ss3A9 PHE 5 HA 0.04 0.14 0.70 -0.75 4.62 4.74 1ss3A9 PHE 5 HB2 0.01 0.04 0.04 -0.04 3.15 3.20 1ss3A9 PHE 5 HB3 -0.00 0.11 0.14 -0.04 3.06 3.27 1ss3A9 PHE 5 HD2 -0.00 -0.08 -0.12 -0.04 7.28 7.03 1ss3A9 PHE 5 HE2 0.07 -0.06 0.13 -0.04 7.38 7.47 1ss3A9 PHE 5 HZ 0.11 0.18 0.13 -0.04 7.32 7.69 1ss3A9 LYS 6 H 0.21 0.69 0.20 -0.55 8.42 8.97 1ss3A9 LYS 6 HA 0.15 0.02 0.46 -0.75 4.32 4.20 1ss3A9 LYS 6 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 1ss3A9 LYS 6 HB3 0.07 0.13 0.13 -0.04 1.79 2.08 1ss3A9 LYS 6 HG2 0.04 -0.07 0.01 -0.04 1.46 1.40 1ss3A9 LYS 6 HG3 0.05 0.13 0.14 -0.04 1.46 1.73 1ss3A9 LYS 6 HD2 0.04 0.00 -0.25 -0.04 1.69 1.44 1ss3A9 LYS 6 HD3 0.05 -0.04 -0.19 -0.04 1.68 1.47 1ss3A9 LYS 6 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ss3A9 LYS 6 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1ss3A9 GLU 7 H 0.06 0.59 -0.30 -0.55 8.60 8.40 1ss3A9 GLU 7 HA 0.03 0.01 0.52 -0.75 4.29 4.10 1ss3A9 GLU 7 HB2 0.02 0.11 0.04 -0.04 2.09 2.22 1ss3A9 GLU 7 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.93 1ss3A9 GLU 7 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1ss3A9 GLU 7 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.28 1ss3A9 CYS 8 H -0.04 0.21 -0.33 -0.55 8.50 7.80 1ss3A9 CYS 8 HA -0.07 0.00 0.52 -0.75 4.58 4.27 1ss3A9 CYS 8 HB2 -0.15 0.18 0.30 -0.04 2.97 3.26 1ss3A9 CYS 8 HB3 -0.38 0.11 0.19 -0.04 2.97 2.85 1ss3A9 TYR 9 H -0.06 0.84 0.00 -0.55 8.29 8.52 1ss3A9 TYR 9 HA -0.13 0.10 0.36 -0.75 4.56 4.13 1ss3A9 TYR 9 HB2 -0.07 0.11 0.06 -0.04 3.06 3.12 1ss3A9 TYR 9 HB3 0.04 -0.00 0.14 -0.04 2.98 3.11 1ss3A9 TYR 9 HD2 0.07 0.08 -0.18 -0.04 7.15 7.09 1ss3A9 TYR 9 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 1ss3A9 ASP 10 H 0.16 0.67 -0.03 -0.55 8.40 8.65 1ss3A9 ASP 10 HA 0.09 0.01 0.39 -0.75 4.63 4.36 1ss3A9 ASP 10 HB2 0.09 0.15 0.19 -0.04 2.71 3.10 1ss3A9 ASP 10 HB3 0.05 -0.01 0.14 -0.04 2.70 2.84 1ss3A9 THR 11 H 0.02 0.52 -0.09 -0.55 8.28 8.17 1ss3A9 THR 11 HA -0.01 -0.02 0.44 -0.75 4.39 4.06 1ss3A9 THR 11 HB -0.02 0.16 0.18 -0.04 4.32 4.60 1ss3A9 THR 11 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.12 1ss3A9 CYS 12 H -0.06 0.74 -0.05 -0.55 8.50 8.58 1ss3A9 CYS 12 HA -0.09 -0.04 0.53 -0.75 4.58 4.22 1ss3A9 CYS 12 HB2 -0.13 0.05 0.19 -0.04 2.97 3.04 1ss3A9 CYS 12 HB3 -0.18 0.07 0.21 -0.04 2.97 3.03 1ss3A9 HIS 13 H -0.06 0.69 -0.20 -0.55 8.41 8.29 1ss3A9 HIS 13 HA -0.26 -0.05 0.31 -0.75 4.63 3.88 1ss3A9 HIS 13 HB2 -0.27 0.20 0.15 -0.04 3.26 3.31 1ss3A9 HIS 13 HB3 -0.18 0.11 0.05 -0.04 3.20 3.14 1ss3A9 HIS 13 HD2 -0.46 0.06 -0.23 -0.04 6.97 6.30 1ss3A9 HIS 13 HE1 -2.26 -0.10 0.03 -0.04 7.75 5.37 1ss3A9 LYS 14 H -0.02 0.38 -0.40 -0.55 8.42 7.83 1ss3A9 LYS 14 HA -0.04 0.01 0.66 -0.75 4.32 4.19 1ss3A9 LYS 14 HB2 -0.01 0.14 0.26 -0.04 1.87 2.22 1ss3A9 LYS 14 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 1ss3A9 LYS 14 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.42 1ss3A9 LYS 14 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 1ss3A9 LYS 14 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1ss3A9 LYS 14 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1ss3A9 LYS 14 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1ss3A9 LYS 14 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1ss3A9 GLU 15 H -0.06 0.47 0.12 -0.55 8.60 8.59 1ss3A9 GLU 15 HA -0.05 0.00 0.40 -0.75 4.29 3.89 1ss3A9 GLU 15 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 1ss3A9 GLU 15 HB3 -0.06 0.07 0.10 -0.04 1.99 2.05 1ss3A9 GLU 15 HG2 -0.04 0.01 0.06 -0.04 2.34 2.32 1ss3A9 GLU 15 HG3 -0.04 -0.03 0.12 -0.04 2.34 2.36 1ss3A9 CYS 16 H -0.14 0.57 -0.38 -0.55 8.50 8.00 1ss3A9 CYS 16 HA -0.11 0.07 0.63 -0.75 4.58 4.41 1ss3A9 CYS 16 HB2 -0.21 0.09 -0.04 -0.04 2.97 2.78 1ss3A9 CYS 16 HB3 -0.39 -0.00 0.10 -0.04 2.97 2.63 1ss3A9 SER 17 H -0.32 0.68 0.07 -0.55 8.46 8.34 1ss3A9 SER 17 HA -0.15 -0.02 0.48 -0.75 4.49 4.06 1ss3A9 SER 17 HB2 -0.34 0.35 0.27 -0.04 3.95 4.19 1ss3A9 SER 17 HB3 -0.10 -0.01 0.04 -0.04 3.93 3.81 1ss3A9 ASP 18 H -0.09 0.47 -0.31 -0.55 8.40 7.92 1ss3A9 ASP 18 HA -0.03 0.00 0.44 -0.75 4.63 4.28 1ss3A9 ASP 18 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.67 1ss3A9 ASP 18 HB3 -0.05 0.11 0.03 -0.04 2.70 2.74 1ss3A9 LYS 19 H -0.05 0.40 -0.35 -0.55 8.42 7.87 1ss3A9 LYS 19 HA -0.02 0.02 0.31 -0.75 4.32 3.88 1ss3A9 LYS 19 HB2 -0.01 0.29 0.19 -0.04 1.87 2.29 1ss3A9 LYS 19 HB3 0.00 -0.09 0.01 -0.04 1.79 1.67 1ss3A9 LYS 19 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1ss3A9 LYS 19 HG3 -0.01 0.03 0.09 -0.04 1.46 1.52 1ss3A9 LYS 19 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1ss3A9 LYS 19 HD3 -0.00 -0.01 0.07 -0.04 1.68 1.69 1ss3A9 LYS 19 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 1ss3A9 LYS 19 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1ss3A9 GLY 20 H -0.03 0.39 -0.99 -0.55 8.43 7.25 1ss3A9 GLY 20 HA2 -0.01 0.09 0.30 -0.51 4.01 3.88 1ss3A9 GLY 20 HA3 -0.01 -0.00 0.42 -0.51 4.01 3.90 1ss3A9 ASN 21 H -0.01 0.13 -0.18 -0.55 8.53 7.92 1ss3A9 ASN 21 HA -0.04 0.09 0.56 -0.75 4.76 4.63 1ss3A9 ASN 21 HB2 0.08 0.12 -0.04 -0.04 2.88 3.00 1ss3A9 ASN 21 HB3 0.23 -0.04 -0.06 -0.04 2.79 2.87 1ss3A9 ASN 21 HD21 0.17 0.05 -0.05 -0.04 7.03 7.16 1ss3A9 ASN 21 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.58 1ss3A9 GLY 22 H 0.02 0.10 0.13 -0.55 8.43 8.13 1ss3A9 GLY 22 HA2 0.10 0.14 0.50 -0.51 4.01 4.24 1ss3A9 GLY 22 HA3 0.11 -0.03 0.32 -0.51 4.01 3.90 1ss3A9 PHE 23 H 0.25 0.20 0.18 -0.55 8.34 8.42 1ss3A9 PHE 23 HA 0.16 0.16 0.36 -0.75 4.62 4.54 1ss3A9 PHE 23 HB2 0.12 0.09 0.17 -0.04 3.15 3.49 1ss3A9 PHE 23 HB3 0.11 -0.10 0.15 -0.04 3.06 3.17 1ss3A9 PHE 23 HD2 0.14 -0.01 -0.21 -0.04 7.28 7.15 1ss3A9 PHE 23 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 1ss3A9 PHE 23 HZ -0.16 0.02 -0.03 -0.04 7.32 7.11 1ss3A9 THR 24 H 0.35 0.13 -0.03 -0.55 8.28 8.19 1ss3A9 THR 24 HA 0.31 0.08 0.40 -0.75 4.39 4.42 1ss3A9 THR 24 HB 0.17 -0.04 0.10 -0.04 4.32 4.51 1ss3A9 THR 24 HG23 0.13 0.02 -0.13 -0.04 1.22 1.20 1ss3A9 PHE 25 H 0.27 0.07 -0.21 -0.55 8.34 7.92 1ss3A9 PHE 25 HA 0.04 0.06 0.41 -0.75 4.62 4.37 1ss3A9 PHE 25 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 1ss3A9 PHE 25 HB3 0.01 0.04 0.09 -0.04 3.06 3.16 1ss3A9 PHE 25 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.13 1ss3A9 PHE 25 HE2 -0.03 0.03 -0.06 -0.04 7.38 7.29 1ss3A9 PHE 25 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 1ss3A9 CYS 26 H 0.13 0.61 -0.23 -0.55 8.50 8.47 1ss3A9 CYS 26 HA -0.32 0.02 0.36 -0.75 4.58 3.88 1ss3A9 CYS 26 HB2 -0.26 0.15 0.03 -0.04 2.97 2.85 1ss3A9 CYS 26 HB3 -0.85 -0.01 -0.06 -0.04 2.97 2.01 1ss3A9 GLU 27 H 0.10 0.38 -0.28 -0.55 8.60 8.26 1ss3A9 GLU 27 HA -0.16 0.04 0.51 -0.75 4.29 3.92 1ss3A9 GLU 27 HB2 0.32 0.05 0.22 -0.04 2.09 2.64 1ss3A9 GLU 27 HB3 0.24 -0.02 0.11 -0.04 1.99 2.28 1ss3A9 GLU 27 HG2 0.13 -0.00 0.01 -0.04 2.34 2.44 1ss3A9 GLU 27 HG3 0.13 0.03 -0.03 -0.04 2.34 2.43 1ss3A9 MET 28 H 0.06 0.60 0.14 -0.55 8.47 8.73 1ss3A9 MET 28 HA 0.07 -0.01 0.31 -0.75 4.52 4.13 1ss3A9 MET 28 HB2 0.02 0.12 0.12 -0.04 2.15 2.37 1ss3A9 MET 28 HB3 -0.02 0.02 -0.05 -0.04 2.03 1.94 1ss3A9 MET 28 HG2 0.08 -0.04 0.06 -0.04 2.63 2.69 1ss3A9 MET 28 HG3 0.06 -0.03 0.00 -0.04 2.56 2.56 1ss3A9 MET 28 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.10 1ss3A9 LYS 29 H -0.24 0.32 -0.67 -0.55 8.42 7.28 1ss3A9 LYS 29 HA -0.18 0.07 0.80 -0.75 4.32 4.25 1ss3A9 LYS 29 HB2 -0.78 0.08 0.07 -0.04 1.87 1.21 1ss3A9 LYS 29 HB3 -0.45 0.04 0.09 -0.04 1.79 1.43 1ss3A9 LYS 29 HG2 -0.23 -0.02 0.03 -0.04 1.46 1.19 1ss3A9 LYS 29 HG3 -0.38 -0.02 -0.04 -0.04 1.46 0.98 1ss3A9 LYS 29 HD2 -0.19 0.03 -0.18 -0.04 1.69 1.31 1ss3A9 LYS 29 HD3 -0.15 -0.07 -0.27 -0.04 1.68 1.16 1ss3A9 LYS 29 HE2 -0.08 -0.00 -0.07 -0.04 2.99 2.80 1ss3A9 LYS 29 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.81 1ss3A9 CYS 30 H -0.26 0.69 0.11 -0.55 8.50 8.50 1ss3A9 CYS 30 HA -0.21 -0.07 0.41 -0.75 4.58 3.96 1ss3A9 CYS 30 HB2 -0.55 0.06 0.24 -0.04 2.97 2.68 1ss3A9 CYS 30 HB3 -0.49 -0.06 0.08 -0.04 2.97 2.46 1ss3A9 ASP 31 H -0.10 0.66 -0.36 -0.55 8.40 8.04 1ss3A9 ASP 31 HA 0.55 0.01 0.45 -0.75 4.63 4.88 1ss3A9 ASP 31 HB2 0.27 0.08 -0.10 -0.04 2.71 2.92 1ss3A9 ASP 31 HB3 0.14 0.08 0.04 -0.04 2.70 2.92 1ss3A9 THR 32 H 0.04 0.29 -0.12 -0.55 8.28 7.94 1ss3A9 THR 32 HA 0.09 0.03 0.28 -0.75 4.39 4.04 1ss3A9 THR 32 HB -0.00 0.13 0.20 -0.04 4.32 4.60 1ss3A9 THR 32 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 1ss3A9 ASP 33 H -0.05 0.47 -0.31 -0.55 8.40 7.97 1ss3A9 ASP 33 HA -0.05 -0.03 0.34 -0.75 4.63 4.14 1ss3A9 ASP 33 HB2 -0.11 0.01 -0.13 -0.04 2.71 2.44 1ss3A9 ASP 33 HB3 -0.12 0.04 0.12 -0.04 2.70 2.70 1ss3A9 CYS 34 H -0.12 0.40 -0.14 -0.55 8.50 8.09 1ss3A9 CYS 34 HA -0.08 0.07 0.64 -0.75 4.58 4.45 1ss3A9 CYS 34 HB2 -0.19 -0.02 0.07 -0.04 2.97 2.78 1ss3A9 CYS 34 HB3 -0.45 0.03 0.18 -0.04 2.97 2.69 1ss3A9 SER 35 H 0.01 0.36 -0.01 -0.55 8.46 8.28 1ss3A9 SER 35 HA 0.31 0.04 0.83 -0.75 4.49 4.92 1ss3A9 SER 35 HB2 0.06 0.05 0.14 -0.04 3.95 4.17 1ss3A9 SER 35 HB3 0.10 -0.01 0.06 -0.04 3.93 4.04 1ss3A9 VAL 36 H 0.25 0.11 0.06 -0.55 8.24 8.11 1ss3A9 VAL 36 HA 0.06 0.12 0.57 -0.75 4.13 4.13 1ss3A9 VAL 36 HB 0.10 0.07 0.09 -0.04 2.12 2.34 1ss3A9 VAL 36 HG13 0.05 0.04 0.09 -0.04 0.97 1.11 1ss3A9 VAL 36 HG23 0.19 0.00 -0.04 -0.04 0.95 1.06 1ss3A9 LYS 37 H 0.04 0.14 0.15 -0.55 8.42 8.20 1ss3A9 LYS 37 HA 0.03 0.19 0.59 -0.75 4.32 4.37 1ss3A9 LYS 37 HB2 0.02 0.02 -0.07 -0.04 1.87 1.80 1ss3A9 LYS 37 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1ss3A9 LYS 37 HG2 0.02 -0.03 0.18 -0.04 1.46 1.59 1ss3A9 LYS 37 HG3 0.02 0.11 0.02 -0.04 1.46 1.57 1ss3A9 LYS 37 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1ss3A9 LYS 37 HD3 0.01 0.01 0.11 -0.04 1.68 1.77 1ss3A9 LYS 37 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1ss3A9 LYS 37 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 1ss3A9 ASP 38 H 0.01 0.22 0.19 -0.55 8.40 8.27 1ss3A9 ASP 38 HA 0.01 0.13 0.78 -0.75 4.63 4.80 1ss3A9 ASP 38 HB2 0.01 0.04 0.11 -0.04 2.71 2.82 1ss3A9 ASP 38 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 1ss3A9 VAL 39 H 0.01 0.18 0.07 -0.55 8.24 7.94 1ss3A9 VAL 39 HA 0.01 0.21 0.72 -0.75 4.13 4.31 1ss3A9 VAL 39 HB 0.01 0.01 0.01 -0.04 2.12 2.10 1ss3A9 VAL 39 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 1ss3A9 VAL 39 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1ss3A9 LYS 40 H 0.01 0.12 -0.45 -0.55 8.42 7.54 1ss3A9 LYS 40 HA 0.00 -0.05 0.41 -0.75 4.32 3.93 1ss3A9 LYS 40 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1ss3A9 LYS 40 HB3 0.00 0.07 0.01 -0.04 1.79 1.84 1ss3A9 LYS 40 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1ss3A9 LYS 40 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 1ss3A9 LYS 40 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1ss3A9 LYS 40 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1ss3A9 LYS 40 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1ss3A9 LYS 40 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1ss3A9 GLU 41 H 0.00 0.01 0.16 -0.55 8.60 8.23 1ss3A9 GLU 41 HA 0.00 0.18 0.39 -0.75 4.29 4.11 1ss3A9 GLU 41 HB2 0.00 -0.02 0.11 -0.04 2.09 2.13 1ss3A9 GLU 41 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 1ss3A9 GLU 41 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1ss3A9 GLU 41 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 1ss3A9 LYS 42 H 0.00 0.15 0.04 -0.55 8.42 8.05 1ss3A9 LYS 42 HA 0.01 0.18 0.86 -0.75 4.32 4.61 1ss3A9 LYS 42 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1ss3A9 LYS 42 HB3 0.01 -0.04 0.19 -0.04 1.79 1.91 1ss3A9 LYS 42 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1ss3A9 LYS 42 HG3 0.01 0.07 0.03 -0.04 1.46 1.52 1ss3A9 LYS 42 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1ss3A9 LYS 42 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1ss3A9 LYS 42 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1ss3A9 LYS 42 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1ss3A9 LEU 43 H 0.01 0.22 -0.16 -0.55 8.37 7.89 1ss3A9 LEU 43 HA 0.01 -0.03 0.45 -0.75 4.35 4.03 1ss3A9 LEU 43 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 1ss3A9 LEU 43 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 1ss3A9 LEU 43 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1ss3A9 LEU 43 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1ss3A9 LEU 43 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1ss3A9 GLU 44 H 0.01 0.04 0.18 -0.55 8.60 8.28 1ss3A9 GLU 44 HA 0.02 0.18 0.63 -0.75 4.29 4.37 1ss3A9 GLU 44 HB2 0.01 -0.02 0.11 -0.04 2.09 2.16 1ss3A9 GLU 44 HB3 0.00 0.03 0.10 -0.04 1.99 2.09 1ss3A9 GLU 44 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1ss3A9 GLU 44 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.05 1ss3A9 ASN 45 H 0.06 0.24 0.18 -0.55 8.53 8.47 1ss3A9 ASN 45 HA 0.06 0.04 0.50 -0.75 4.76 4.61 1ss3A9 ASN 45 HB2 0.03 0.08 -0.40 -0.04 2.88 2.54 1ss3A9 ASN 45 HB3 0.04 -0.00 -0.10 -0.04 2.79 2.69 1ss3A9 ASN 45 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 1ss3A9 ASN 45 HD22 0.02 -0.02 0.04 -0.04 7.74 7.75 1ss3A9 TYR 46 H 0.13 0.21 0.18 -0.55 8.29 8.25 1ss3A9 TYR 46 HA 0.00 0.20 0.79 -0.75 4.56 4.79 1ss3A9 TYR 46 HB2 0.00 -0.03 -0.18 -0.04 3.06 2.82 1ss3A9 TYR 46 HB3 0.00 0.04 0.01 -0.04 2.98 2.98 1ss3A9 TYR 46 HD2 0.00 0.09 0.05 -0.04 7.15 7.25 1ss3A9 TYR 46 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 1ss3A9 LYS 47 H -0.75 0.11 -0.02 -0.55 8.42 7.20 1ss3A9 LYS 47 HA -0.05 0.13 0.40 -0.75 4.32 4.04 1ss3A9 LYS 47 HB2 -0.11 -0.02 -0.29 -0.04 1.87 1.41 1ss3A9 LYS 47 HB3 -0.14 -0.04 0.13 -0.04 1.79 1.70 1ss3A9 LYS 47 HG2 -0.03 0.06 0.17 -0.04 1.46 1.63 1ss3A9 LYS 47 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.36 1ss3A9 LYS 47 HD2 -0.06 -0.06 -0.02 -0.04 1.69 1.51 1ss3A9 LYS 47 HD3 -0.04 0.16 -0.07 -0.04 1.68 1.69 1ss3A9 LYS 47 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1ss3A9 LYS 47 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1ss3A9 PRO 48 HA -0.05 0.03 0.55 -0.51 4.44 4.46 1ss3A9 PRO 48 HB2 0.06 0.14 0.06 -0.04 2.28 2.50 1ss3A9 PRO 48 HB3 0.17 -0.02 0.13 -0.04 2.02 2.26 1ss3A9 PRO 48 HG2 0.06 0.08 0.02 -0.04 2.03 2.16 1ss3A9 PRO 48 HG3 0.17 0.01 0.05 -0.04 2.03 2.21 1ss3A9 PRO 48 HD2 0.03 0.15 0.08 -0.04 3.68 3.90 1ss3A9 PRO 48 HD3 0.17 0.01 0.00 -0.04 3.65 3.79 1ss3A9 LYS 49 H -0.01 0.03 0.17 -0.55 8.42 8.05 1ss3A9 LYS 49 HA -0.02 0.06 0.47 -0.75 4.32 4.08 1ss3A9 LYS 49 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 1ss3A9 LYS 49 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 1ss3A9 LYS 49 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1ss3A9 LYS 49 HG3 0.01 -0.05 -0.09 -0.04 1.46 1.29 1ss3A9 LYS 49 HD2 0.00 0.15 -0.09 -0.04 1.69 1.71 1ss3A9 LYS 49 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1ss3A9 LYS 49 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1ss3A9 LYS 49 HE3 0.01 -0.08 -0.13 -0.04 2.99 2.74 1ss3A9 ASN 50 H -0.01 0.10 0.06 -0.55 8.53 8.14 1ss3A9 ASN 50 HA 0.00 0.20 0.48 -0.75 4.76 4.68 1ss3A9 ASN 50 HB2 -0.01 0.05 0.04 -0.04 2.88 2.93 1ss3A9 ASN 50 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.83 1ss3A9 ASN 50 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1ss3A9 ASN 50 HD22 0.00 -0.01 0.02 -0.04 7.74 7.70