============================================================================= 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 5.224 -9.257 -3.214 -99.200 -91.000 TYR 9 0.840 1.714 -13.783 -5.790 -99.200 -91.000 HIS 13 0.900 0.310 -17.272 -10.826 -99.200 -91.000 PHE 23 1.000 -3.270 -19.657 -11.629 -99.200 -91.000 PHE 25 1.000 7.203 -24.384 -9.612 -99.200 -91.000 TYR 46 0.840 2.570 17.181 14.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss3A14 ASP 1 HA 0.01 -0.05 0.14 -0.75 4.63 3.98 1ss3A14 ASP 1 HB2 0.02 -0.06 0.13 -0.04 2.71 2.76 1ss3A14 ASP 1 HB3 0.01 0.06 0.06 -0.04 2.70 2.78 1ss3A14 GLU 2 H -0.01 0.31 0.13 -0.55 8.60 8.48 1ss3A14 GLU 2 HA 0.01 0.09 0.26 -0.75 4.29 3.90 1ss3A14 GLU 2 HB2 -0.03 0.06 0.17 -0.04 2.09 2.25 1ss3A14 GLU 2 HB3 -0.03 -0.01 0.00 -0.04 1.99 1.91 1ss3A14 GLU 2 HG2 -0.17 -0.02 0.08 -0.04 2.34 2.19 1ss3A14 GLU 2 HG3 -0.11 0.05 0.07 -0.04 2.34 2.30 1ss3A14 ALA 3 H 0.02 0.14 -0.59 -0.55 8.40 7.43 1ss3A14 ALA 3 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1ss3A14 ALA 3 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1ss3A14 GLN 4 H 0.05 0.36 -0.07 -0.55 8.47 8.27 1ss3A14 GLN 4 HA 0.04 0.03 0.41 -0.75 4.36 4.09 1ss3A14 GLN 4 HB2 0.06 0.18 0.13 -0.04 2.15 2.49 1ss3A14 GLN 4 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 1ss3A14 GLN 4 HG2 0.03 -0.06 0.08 -0.04 2.40 2.41 1ss3A14 GLN 4 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 1ss3A14 GLN 4 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.89 1ss3A14 GLN 4 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1ss3A14 PHE 5 H 0.19 0.26 -0.54 -0.55 8.34 7.69 1ss3A14 PHE 5 HA 0.02 0.12 0.76 -0.75 4.62 4.77 1ss3A14 PHE 5 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.17 1ss3A14 PHE 5 HB3 -0.02 0.15 0.20 -0.04 3.06 3.35 1ss3A14 PHE 5 HD2 -0.01 -0.07 -0.13 -0.04 7.28 7.03 1ss3A14 PHE 5 HE2 0.06 -0.07 0.10 -0.04 7.38 7.42 1ss3A14 PHE 5 HZ 0.08 0.20 0.00 -0.04 7.32 7.57 1ss3A14 LYS 6 H 0.19 0.65 0.26 -0.55 8.42 8.96 1ss3A14 LYS 6 HA 0.15 0.00 0.46 -0.75 4.32 4.18 1ss3A14 LYS 6 HB2 0.06 0.06 0.05 -0.04 1.87 2.00 1ss3A14 LYS 6 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 1ss3A14 LYS 6 HG2 0.02 -0.02 0.05 -0.04 1.46 1.48 1ss3A14 LYS 6 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.48 1ss3A14 LYS 6 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1ss3A14 LYS 6 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1ss3A14 LYS 6 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 1ss3A14 LYS 6 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1ss3A14 GLU 7 H 0.06 0.56 -0.32 -0.55 8.60 8.35 1ss3A14 GLU 7 HA 0.03 0.03 0.59 -0.75 4.29 4.19 1ss3A14 GLU 7 HB2 0.02 0.09 0.05 -0.04 2.09 2.21 1ss3A14 GLU 7 HB3 0.01 0.10 0.01 -0.04 1.99 2.06 1ss3A14 GLU 7 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1ss3A14 GLU 7 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 1ss3A14 CYS 8 H -0.04 0.23 -0.27 -0.55 8.50 7.87 1ss3A14 CYS 8 HA -0.08 0.01 0.51 -0.75 4.58 4.27 1ss3A14 CYS 8 HB2 -0.16 0.18 0.35 -0.04 2.97 3.30 1ss3A14 CYS 8 HB3 -0.39 0.10 0.20 -0.04 2.97 2.83 1ss3A14 TYR 9 H -0.05 0.81 0.02 -0.55 8.29 8.52 1ss3A14 TYR 9 HA -0.17 0.08 0.36 -0.75 4.56 4.07 1ss3A14 TYR 9 HB2 -0.08 0.11 0.05 -0.04 3.06 3.11 1ss3A14 TYR 9 HB3 -0.01 -0.00 0.10 -0.04 2.98 3.02 1ss3A14 TYR 9 HD2 0.01 0.07 -0.21 -0.04 7.15 6.97 1ss3A14 TYR 9 HE2 -0.12 -0.03 -0.08 -0.04 6.85 6.58 1ss3A14 ASP 10 H 0.13 0.48 -0.15 -0.55 8.40 8.32 1ss3A14 ASP 10 HA 0.08 0.01 0.38 -0.75 4.63 4.35 1ss3A14 ASP 10 HB2 0.08 0.24 0.23 -0.04 2.71 3.22 1ss3A14 ASP 10 HB3 0.05 -0.01 0.15 -0.04 2.70 2.85 1ss3A14 THR 11 H 0.01 0.56 -0.10 -0.55 8.28 8.21 1ss3A14 THR 11 HA 0.01 -0.01 0.38 -0.75 4.39 4.01 1ss3A14 THR 11 HB -0.03 0.12 0.19 -0.04 4.32 4.56 1ss3A14 THR 11 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 1ss3A14 CYS 12 H -0.07 0.71 -0.11 -0.55 8.50 8.49 1ss3A14 CYS 12 HA -0.07 -0.04 0.44 -0.75 4.58 4.16 1ss3A14 CYS 12 HB2 -0.13 0.03 0.20 -0.04 2.97 3.02 1ss3A14 CYS 12 HB3 -0.20 0.06 0.25 -0.04 2.97 3.04 1ss3A14 HIS 13 H -0.06 0.66 -0.23 -0.55 8.41 8.23 1ss3A14 HIS 13 HA -0.23 -0.07 0.29 -0.75 4.63 3.87 1ss3A14 HIS 13 HB2 -0.26 0.22 0.17 -0.04 3.26 3.35 1ss3A14 HIS 13 HB3 -0.14 0.11 0.05 -0.04 3.20 3.17 1ss3A14 HIS 13 HD2 -0.43 0.02 -0.05 -0.04 6.97 6.47 1ss3A14 HIS 13 HE1 -0.50 0.50 0.10 -0.04 7.75 7.80 1ss3A14 LYS 14 H 0.01 0.42 -0.37 -0.55 8.42 7.93 1ss3A14 LYS 14 HA -0.01 -0.01 0.60 -0.75 4.32 4.15 1ss3A14 LYS 14 HB2 0.01 0.14 0.26 -0.04 1.87 2.24 1ss3A14 LYS 14 HB3 -0.00 -0.03 0.14 -0.04 1.79 1.86 1ss3A14 LYS 14 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1ss3A14 LYS 14 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1ss3A14 LYS 14 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1ss3A14 LYS 14 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1ss3A14 LYS 14 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 1ss3A14 LYS 14 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1ss3A14 GLU 15 H -0.03 0.47 0.11 -0.55 8.60 8.60 1ss3A14 GLU 15 HA -0.02 0.00 0.39 -0.75 4.29 3.91 1ss3A14 GLU 15 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.16 1ss3A14 GLU 15 HB3 -0.04 0.08 0.10 -0.04 1.99 2.09 1ss3A14 GLU 15 HG2 -0.02 -0.02 0.16 -0.04 2.34 2.43 1ss3A14 GLU 15 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.32 1ss3A14 CYS 16 H -0.08 0.48 -0.54 -0.55 8.50 7.81 1ss3A14 CYS 16 HA -0.05 0.06 0.54 -0.75 4.58 4.37 1ss3A14 CYS 16 HB2 -0.11 0.08 -0.07 -0.04 2.97 2.83 1ss3A14 CYS 16 HB3 -0.19 -0.00 0.16 -0.04 2.97 2.89 1ss3A14 SER 17 H -0.23 0.81 0.19 -0.55 8.46 8.68 1ss3A14 SER 17 HA -0.05 -0.07 0.39 -0.75 4.49 4.02 1ss3A14 SER 17 HB2 -0.29 0.25 0.22 -0.04 3.95 4.09 1ss3A14 SER 17 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.86 1ss3A14 ASP 18 H -0.04 0.42 -0.52 -0.55 8.40 7.71 1ss3A14 ASP 18 HA -0.00 -0.00 0.44 -0.75 4.63 4.31 1ss3A14 ASP 18 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 1ss3A14 ASP 18 HB3 -0.02 0.16 0.04 -0.04 2.70 2.85 1ss3A14 LYS 19 H -0.01 0.57 -0.28 -0.55 8.42 8.15 1ss3A14 LYS 19 HA 0.01 0.02 0.29 -0.75 4.32 3.88 1ss3A14 LYS 19 HB2 0.03 0.31 0.21 -0.04 1.87 2.37 1ss3A14 LYS 19 HB3 0.04 -0.11 0.00 -0.04 1.79 1.68 1ss3A14 LYS 19 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 1ss3A14 LYS 19 HG3 0.02 0.03 0.09 -0.04 1.46 1.56 1ss3A14 LYS 19 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1ss3A14 LYS 19 HD3 0.01 -0.01 0.06 -0.04 1.68 1.71 1ss3A14 LYS 19 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1ss3A14 LYS 19 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95 1ss3A14 GLY 20 H 0.01 0.34 -1.02 -0.55 8.43 7.22 1ss3A14 GLY 20 HA2 0.01 0.08 0.32 -0.51 4.01 3.92 1ss3A14 GLY 20 HA3 0.00 0.02 0.46 -0.51 4.01 3.98 1ss3A14 ASN 21 H 0.04 0.08 -0.19 -0.55 8.53 7.91 1ss3A14 ASN 21 HA -0.01 0.13 0.58 -0.75 4.76 4.72 1ss3A14 ASN 21 HB2 0.14 0.09 -0.06 -0.04 2.88 3.01 1ss3A14 ASN 21 HB3 0.31 -0.06 -0.07 -0.04 2.79 2.93 1ss3A14 ASN 21 HD21 0.26 0.04 -0.06 -0.04 7.03 7.22 1ss3A14 ASN 21 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.69 1ss3A14 GLY 22 H 0.06 0.12 0.11 -0.55 8.43 8.17 1ss3A14 GLY 22 HA2 0.12 0.15 0.58 -0.51 4.01 4.35 1ss3A14 GLY 22 HA3 0.12 -0.02 0.33 -0.51 4.01 3.93 1ss3A14 PHE 23 H 0.29 0.27 0.19 -0.55 8.34 8.53 1ss3A14 PHE 23 HA 0.02 0.13 0.33 -0.75 4.62 4.35 1ss3A14 PHE 23 HB2 0.07 0.05 0.20 -0.04 3.15 3.43 1ss3A14 PHE 23 HB3 0.13 -0.04 0.07 -0.04 3.06 3.17 1ss3A14 PHE 23 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 1ss3A14 PHE 23 HE2 0.07 0.03 -0.01 -0.04 7.38 7.42 1ss3A14 PHE 23 HZ 0.18 0.02 -0.01 -0.04 7.32 7.47 1ss3A14 THR 24 H 0.29 0.13 -0.09 -0.55 8.28 8.06 1ss3A14 THR 24 HA 0.13 0.08 0.40 -0.75 4.39 4.25 1ss3A14 THR 24 HB 0.16 -0.02 0.09 -0.04 4.32 4.51 1ss3A14 THR 24 HG23 0.12 0.01 -0.14 -0.04 1.22 1.16 1ss3A14 PHE 25 H 0.26 0.09 -0.15 -0.55 8.34 7.99 1ss3A14 PHE 25 HA 0.02 0.04 0.41 -0.75 4.62 4.34 1ss3A14 PHE 25 HB2 0.03 -0.02 0.11 -0.04 3.15 3.22 1ss3A14 PHE 25 HB3 0.03 0.10 0.15 -0.04 3.06 3.30 1ss3A14 PHE 25 HD2 0.00 -0.00 -0.09 -0.04 7.28 7.15 1ss3A14 PHE 25 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 1ss3A14 PHE 25 HZ -0.01 0.03 -0.05 -0.04 7.32 7.26 1ss3A14 CYS 26 H 0.16 0.59 -0.30 -0.55 8.50 8.41 1ss3A14 CYS 26 HA -0.24 0.01 0.35 -0.75 4.58 3.96 1ss3A14 CYS 26 HB2 -0.05 0.08 -0.07 -0.04 2.97 2.89 1ss3A14 CYS 26 HB3 -0.30 -0.00 -0.08 -0.04 2.97 2.54 1ss3A14 GLU 27 H 0.02 0.37 -0.29 -0.55 8.60 8.16 1ss3A14 GLU 27 HA -0.43 0.03 0.58 -0.75 4.29 3.72 1ss3A14 GLU 27 HB2 -0.02 0.05 0.23 -0.04 2.09 2.32 1ss3A14 GLU 27 HB3 0.03 -0.02 0.08 -0.04 1.99 2.03 1ss3A14 GLU 27 HG2 -0.35 -0.01 0.02 -0.04 2.34 1.97 1ss3A14 GLU 27 HG3 -0.58 0.01 -0.02 -0.04 2.34 1.72 1ss3A14 MET 28 H -0.03 0.60 0.15 -0.55 8.47 8.65 1ss3A14 MET 28 HA 0.01 -0.00 0.32 -0.75 4.52 4.10 1ss3A14 MET 28 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 1ss3A14 MET 28 HB3 -0.04 0.03 -0.08 -0.04 2.03 1.90 1ss3A14 MET 28 HG2 0.03 -0.01 0.06 -0.04 2.63 2.67 1ss3A14 MET 28 HG3 0.04 -0.03 0.02 -0.04 2.56 2.54 1ss3A14 MET 28 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 1ss3A14 LYS 29 H -0.26 0.25 -0.81 -0.55 8.42 7.04 1ss3A14 LYS 29 HA -0.19 0.07 0.83 -0.75 4.32 4.28 1ss3A14 LYS 29 HB2 -0.79 0.15 0.09 -0.04 1.87 1.28 1ss3A14 LYS 29 HB3 -0.40 0.03 0.11 -0.04 1.79 1.48 1ss3A14 LYS 29 HG2 -0.27 -0.00 -0.06 -0.04 1.46 1.08 1ss3A14 LYS 29 HG3 -0.19 -0.04 -0.04 -0.04 1.46 1.15 1ss3A14 LYS 29 HD2 -0.38 -0.01 -0.02 -0.04 1.69 1.24 1ss3A14 LYS 29 HD3 -0.34 -0.02 -0.04 -0.04 1.68 1.25 1ss3A14 LYS 29 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 1ss3A14 LYS 29 HE3 -0.09 -0.00 -0.00 -0.04 2.99 2.85 1ss3A14 CYS 30 H -0.26 0.76 0.14 -0.55 8.50 8.59 1ss3A14 CYS 30 HA -0.21 -0.05 0.39 -0.75 4.58 3.95 1ss3A14 CYS 30 HB2 -0.56 0.11 0.27 -0.04 2.97 2.75 1ss3A14 CYS 30 HB3 -0.58 -0.05 0.08 -0.04 2.97 2.38 1ss3A14 ASP 31 H -0.15 0.55 -0.51 -0.55 8.40 7.73 1ss3A14 ASP 31 HA 0.48 0.01 0.39 -0.75 4.63 4.75 1ss3A14 ASP 31 HB2 0.20 0.09 -0.05 -0.04 2.71 2.90 1ss3A14 ASP 31 HB3 0.10 0.09 0.04 -0.04 2.70 2.89 1ss3A14 THR 32 H 0.01 0.33 -0.11 -0.55 8.28 7.96 1ss3A14 THR 32 HA 0.07 0.04 0.42 -0.75 4.39 4.17 1ss3A14 THR 32 HB -0.02 0.14 0.21 -0.04 4.32 4.61 1ss3A14 THR 32 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1ss3A14 ASP 33 H -0.06 0.44 -0.36 -0.55 8.40 7.87 1ss3A14 ASP 33 HA -0.05 0.01 0.36 -0.75 4.63 4.19 1ss3A14 ASP 33 HB2 -0.12 0.00 -0.11 -0.04 2.71 2.44 1ss3A14 ASP 33 HB3 -0.14 0.03 0.16 -0.04 2.70 2.71 1ss3A14 CYS 34 H -0.15 0.43 -0.11 -0.55 8.50 8.12 1ss3A14 CYS 34 HA -0.10 0.12 0.50 -0.75 4.58 4.35 1ss3A14 CYS 34 HB2 -0.23 -0.00 0.08 -0.04 2.97 2.78 1ss3A14 CYS 34 HB3 -0.55 -0.00 0.18 -0.04 2.97 2.56 1ss3A14 SER 35 H 0.01 0.58 -0.98 -0.55 8.46 7.52 1ss3A14 SER 35 HA 0.38 0.05 0.47 -0.75 4.49 4.64 1ss3A14 SER 35 HB2 0.10 -0.01 0.17 -0.04 3.95 4.17 1ss3A14 SER 35 HB3 0.06 0.00 0.23 -0.04 3.93 4.18 1ss3A14 VAL 36 H 0.35 0.50 0.23 -0.55 8.24 8.77 1ss3A14 VAL 36 HA 0.08 0.13 0.54 -0.75 4.13 4.13 1ss3A14 VAL 36 HB 0.23 -0.05 0.02 -0.04 2.12 2.29 1ss3A14 VAL 36 HG13 0.06 0.02 0.02 -0.04 0.97 1.02 1ss3A14 VAL 36 HG23 0.04 0.03 -0.02 -0.04 0.95 0.97 1ss3A14 LYS 37 H 0.07 0.12 -0.02 -0.55 8.42 8.04 1ss3A14 LYS 37 HA 0.02 0.05 0.42 -0.75 4.32 4.06 1ss3A14 LYS 37 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 1ss3A14 LYS 37 HB3 0.02 0.22 -0.03 -0.04 1.79 1.96 1ss3A14 LYS 37 HG2 0.03 0.08 -0.22 -0.04 1.46 1.31 1ss3A14 LYS 37 HG3 0.02 -0.05 0.12 -0.04 1.46 1.51 1ss3A14 LYS 37 HD2 0.01 -0.05 0.01 -0.04 1.69 1.63 1ss3A14 LYS 37 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1ss3A14 LYS 37 HE2 0.02 0.11 -0.05 -0.04 2.99 3.03 1ss3A14 LYS 37 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1ss3A14 ASP 38 H 0.01 0.29 -0.01 -0.55 8.40 8.14 1ss3A14 ASP 38 HA 0.01 0.08 0.60 -0.75 4.63 4.56 1ss3A14 ASP 38 HB2 0.03 0.03 -0.26 -0.04 2.71 2.46 1ss3A14 ASP 38 HB3 0.03 0.00 0.06 -0.04 2.70 2.74 1ss3A14 VAL 39 H -0.00 0.19 -0.01 -0.55 8.24 7.87 1ss3A14 VAL 39 HA -0.01 0.22 0.69 -0.75 4.13 4.27 1ss3A14 VAL 39 HB -0.02 -0.02 -0.12 -0.04 2.12 1.91 1ss3A14 VAL 39 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.89 1ss3A14 VAL 39 HG23 -0.03 0.01 0.06 -0.04 0.95 0.96 1ss3A14 LYS 40 H 0.00 0.07 -0.15 -0.55 8.42 7.78 1ss3A14 LYS 40 HA -0.00 -0.02 0.41 -0.75 4.32 3.95 1ss3A14 LYS 40 HB2 0.00 -0.00 0.05 -0.04 1.87 1.87 1ss3A14 LYS 40 HB3 0.00 0.10 0.00 -0.04 1.79 1.86 1ss3A14 LYS 40 HG2 0.00 -0.12 0.09 -0.04 1.46 1.39 1ss3A14 LYS 40 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 1ss3A14 LYS 40 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1ss3A14 LYS 40 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 1ss3A14 LYS 40 HE2 0.00 0.00 0.10 -0.04 2.99 3.05 1ss3A14 LYS 40 HE3 0.00 -0.06 0.03 -0.04 2.99 2.93 1ss3A14 GLU 41 H -0.00 0.06 0.22 -0.55 8.60 8.33 1ss3A14 GLU 41 HA -0.01 0.08 0.57 -0.75 4.29 4.18 1ss3A14 GLU 41 HB2 -0.01 -0.02 0.24 -0.04 2.09 2.26 1ss3A14 GLU 41 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 1ss3A14 GLU 41 HG2 -0.01 0.05 0.09 -0.04 2.34 2.42 1ss3A14 GLU 41 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1ss3A14 LYS 42 H -0.01 0.16 0.19 -0.55 8.42 8.21 1ss3A14 LYS 42 HA -0.00 0.11 0.62 -0.75 4.32 4.29 1ss3A14 LYS 42 HB2 -0.01 0.01 0.20 -0.04 1.87 2.04 1ss3A14 LYS 42 HB3 -0.01 -0.02 0.24 -0.04 1.79 1.96 1ss3A14 LYS 42 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1ss3A14 LYS 42 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 1ss3A14 LYS 42 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1ss3A14 LYS 42 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 1ss3A14 LYS 42 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1ss3A14 LYS 42 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1ss3A14 LEU 43 H -0.00 0.74 -0.37 -0.55 8.37 8.19 1ss3A14 LEU 43 HA 0.00 0.03 0.52 -0.75 4.35 4.15 1ss3A14 LEU 43 HB2 -0.01 0.12 0.00 -0.04 1.64 1.71 1ss3A14 LEU 43 HB3 -0.01 -0.09 -0.40 -0.04 1.64 1.09 1ss3A14 LEU 43 HG -0.01 -0.01 -0.35 -0.04 1.64 1.23 1ss3A14 LEU 43 HD13 -0.01 -0.05 0.04 -0.04 0.93 0.87 1ss3A14 LEU 43 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.74 1ss3A14 GLU 44 H 0.01 0.15 0.00 -0.55 8.60 8.22 1ss3A14 GLU 44 HA 0.02 0.05 0.35 -0.75 4.29 3.95 1ss3A14 GLU 44 HB2 0.01 0.13 -0.18 -0.04 2.09 2.01 1ss3A14 GLU 44 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 1ss3A14 GLU 44 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1ss3A14 GLU 44 HG3 0.02 -0.02 0.07 -0.04 2.34 2.36 1ss3A14 ASN 45 H 0.04 0.21 0.09 -0.55 8.53 8.33 1ss3A14 ASN 45 HA 0.06 0.06 0.34 -0.75 4.76 4.46 1ss3A14 ASN 45 HB2 0.03 -0.03 -0.33 -0.04 2.88 2.51 1ss3A14 ASN 45 HB3 0.05 -0.02 -0.14 -0.04 2.79 2.65 1ss3A14 ASN 45 HD21 0.04 -0.04 -0.09 -0.04 7.03 6.90 1ss3A14 ASN 45 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1ss3A14 TYR 46 H 0.10 0.23 -0.02 -0.55 8.29 8.04 1ss3A14 TYR 46 HA -0.00 0.04 0.58 -0.75 4.56 4.43 1ss3A14 TYR 46 HB2 -0.00 0.13 -0.18 -0.04 3.06 2.97 1ss3A14 TYR 46 HB3 -0.00 -0.03 -0.03 -0.04 2.98 2.88 1ss3A14 TYR 46 HD2 -0.00 -0.02 0.01 -0.04 7.15 7.09 1ss3A14 TYR 46 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.79 1ss3A14 LYS 47 H 0.04 0.14 -0.11 -0.55 8.42 7.93 1ss3A14 LYS 47 HA -0.33 0.13 0.41 -0.75 4.32 3.78 1ss3A14 LYS 47 HB2 -0.05 -0.11 -0.21 -0.04 1.87 1.46 1ss3A14 LYS 47 HB3 -0.06 -0.01 0.14 -0.04 1.79 1.82 1ss3A14 LYS 47 HG2 -0.15 0.02 0.15 -0.04 1.46 1.44 1ss3A14 LYS 47 HG3 -0.11 0.14 0.20 -0.04 1.46 1.65 1ss3A14 LYS 47 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.58 1ss3A14 LYS 47 HD3 -0.06 -0.01 0.03 -0.04 1.68 1.59 1ss3A14 LYS 47 HE2 -0.04 0.00 0.02 -0.04 2.99 2.94 1ss3A14 LYS 47 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1ss3A14 PRO 48 HA -0.00 0.07 0.65 -0.51 4.44 4.64 1ss3A14 PRO 48 HB2 0.00 0.14 0.00 -0.04 2.28 2.38 1ss3A14 PRO 48 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 1ss3A14 PRO 48 HG2 -0.08 0.08 -0.00 -0.04 2.03 1.99 1ss3A14 PRO 48 HG3 0.10 0.02 0.04 -0.04 2.03 2.15 1ss3A14 PRO 48 HD2 -0.35 0.14 0.10 -0.04 3.68 3.53 1ss3A14 PRO 48 HD3 -0.63 0.05 0.01 -0.04 3.65 3.04 1ss3A14 LYS 49 H -0.00 0.06 0.14 -0.55 8.42 8.06 1ss3A14 LYS 49 HA -0.02 -0.00 0.34 -0.75 4.32 3.89 1ss3A14 LYS 49 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 1ss3A14 LYS 49 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 1ss3A14 LYS 49 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1ss3A14 LYS 49 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 1ss3A14 LYS 49 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1ss3A14 LYS 49 HD3 -0.01 0.10 -0.29 -0.04 1.68 1.45 1ss3A14 LYS 49 HE2 -0.01 0.23 -0.00 -0.04 2.99 3.17 1ss3A14 LYS 49 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1ss3A14 ASN 50 H -0.02 0.07 0.09 -0.55 8.53 8.12 1ss3A14 ASN 50 HA -0.02 0.09 0.33 -0.75 4.76 4.40 1ss3A14 ASN 50 HB2 -0.03 -0.03 0.04 -0.04 2.88 2.81 1ss3A14 ASN 50 HB3 -0.04 0.17 -0.21 -0.04 2.79 2.68 1ss3A14 ASN 50 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 1ss3A14 ASN 50 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.60