============================================================================= 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 -3.860 -6.364 -3.413 -99.200 -91.000 TYR 9 0.840 -8.640 -3.883 -6.651 -99.200 -91.000 HIS 13 0.900 -12.647 -4.051 -11.531 -99.200 -91.000 PHE 23 1.000 -15.263 -0.842 -13.136 -99.200 -91.000 PHE 25 1.000 -19.737 -9.780 -7.140 -99.200 -91.000 TYR 46 0.840 7.919 -41.178 12.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss3A11 ASP 1 HA -0.04 -0.00 0.17 -0.75 4.63 4.01 1ss3A11 ASP 1 HB2 -0.04 -0.05 -0.11 -0.04 2.71 2.47 1ss3A11 ASP 1 HB3 -0.02 -0.08 0.08 -0.04 2.70 2.63 1ss3A11 GLU 2 H -0.01 0.17 0.02 -0.55 8.60 8.23 1ss3A11 GLU 2 HA 0.02 -0.04 0.65 -0.75 4.29 4.16 1ss3A11 GLU 2 HB2 0.01 -0.04 -0.03 -0.04 2.09 1.99 1ss3A11 GLU 2 HB3 -0.02 0.14 0.05 -0.04 1.99 2.12 1ss3A11 GLU 2 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.18 1ss3A11 GLU 2 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.24 1ss3A11 ALA 3 H 0.10 -0.11 0.06 -0.55 8.40 7.90 1ss3A11 ALA 3 HA 0.04 0.18 0.44 -0.75 4.34 4.25 1ss3A11 ALA 3 HB3 0.03 0.10 0.13 -0.04 1.41 1.62 1ss3A11 GLN 4 H 0.05 0.27 0.15 -0.55 8.47 8.40 1ss3A11 GLN 4 HA 0.04 0.12 0.30 -0.75 4.36 4.07 1ss3A11 GLN 4 HB2 0.07 0.01 0.10 -0.04 2.15 2.29 1ss3A11 GLN 4 HB3 0.05 0.09 0.09 -0.04 2.02 2.20 1ss3A11 GLN 4 HG2 0.03 -0.07 0.10 -0.04 2.40 2.43 1ss3A11 GLN 4 HG3 0.03 0.06 0.07 -0.04 2.39 2.50 1ss3A11 GLN 4 HE21 0.02 -0.02 0.02 -0.04 6.97 6.94 1ss3A11 GLN 4 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 1ss3A11 PHE 5 H 0.19 -0.13 -0.48 -0.55 8.34 7.37 1ss3A11 PHE 5 HA 0.03 0.24 0.78 -0.75 4.62 4.92 1ss3A11 PHE 5 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 1ss3A11 PHE 5 HB3 -0.01 -0.09 0.10 -0.04 3.06 3.02 1ss3A11 PHE 5 HD2 -0.00 -0.08 -0.13 -0.04 7.28 7.03 1ss3A11 PHE 5 HE2 0.04 0.04 0.09 -0.04 7.38 7.51 1ss3A11 PHE 5 HZ 0.10 0.16 0.09 -0.04 7.32 7.63 1ss3A11 LYS 6 H 0.19 -0.19 0.01 -0.55 8.42 7.87 1ss3A11 LYS 6 HA 0.14 0.10 0.47 -0.75 4.32 4.28 1ss3A11 LYS 6 HB2 0.07 -0.14 0.11 -0.04 1.87 1.87 1ss3A11 LYS 6 HB3 0.05 0.10 0.00 -0.04 1.79 1.91 1ss3A11 LYS 6 HG2 0.03 -0.02 0.07 -0.04 1.46 1.51 1ss3A11 LYS 6 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 1ss3A11 LYS 6 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.65 1ss3A11 LYS 6 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 1ss3A11 LYS 6 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ss3A11 LYS 6 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ss3A11 GLU 7 H 0.05 0.43 -0.34 -0.55 8.60 8.19 1ss3A11 GLU 7 HA 0.02 0.08 0.59 -0.75 4.29 4.23 1ss3A11 GLU 7 HB2 0.02 0.08 0.01 -0.04 2.09 2.16 1ss3A11 GLU 7 HB3 0.00 0.05 -0.08 -0.04 1.99 1.92 1ss3A11 GLU 7 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1ss3A11 GLU 7 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 1ss3A11 CYS 8 H -0.05 0.17 -0.29 -0.55 8.50 7.78 1ss3A11 CYS 8 HA -0.08 0.04 0.55 -0.75 4.58 4.34 1ss3A11 CYS 8 HB2 -0.14 0.18 0.32 -0.04 2.97 3.29 1ss3A11 CYS 8 HB3 -0.34 0.11 0.19 -0.04 2.97 2.88 1ss3A11 TYR 9 H -0.09 0.74 0.04 -0.55 8.29 8.44 1ss3A11 TYR 9 HA -0.18 0.11 0.36 -0.75 4.56 4.11 1ss3A11 TYR 9 HB2 -0.22 0.12 0.09 -0.04 3.06 3.01 1ss3A11 TYR 9 HB3 -0.03 -0.03 0.11 -0.04 2.98 2.99 1ss3A11 TYR 9 HD2 -0.03 0.07 -0.19 -0.04 7.15 6.96 1ss3A11 TYR 9 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.68 1ss3A11 ASP 10 H 0.13 0.44 -0.18 -0.55 8.40 8.24 1ss3A11 ASP 10 HA 0.08 0.03 0.36 -0.75 4.63 4.34 1ss3A11 ASP 10 HB2 0.07 0.23 0.21 -0.04 2.71 3.19 1ss3A11 ASP 10 HB3 0.04 -0.00 0.11 -0.04 2.70 2.81 1ss3A11 THR 11 H 0.01 0.48 -0.17 -0.55 8.28 8.05 1ss3A11 THR 11 HA -0.00 -0.01 0.41 -0.75 4.39 4.04 1ss3A11 THR 11 HB -0.03 0.09 0.23 -0.04 4.32 4.57 1ss3A11 THR 11 HG23 -0.02 -0.04 0.01 -0.04 1.22 1.14 1ss3A11 CYS 12 H -0.07 0.72 -0.12 -0.55 8.50 8.48 1ss3A11 CYS 12 HA -0.09 -0.04 0.40 -0.75 4.58 4.10 1ss3A11 CYS 12 HB2 -0.14 0.02 0.19 -0.04 2.97 3.00 1ss3A11 CYS 12 HB3 -0.20 0.07 0.24 -0.04 2.97 3.03 1ss3A11 HIS 13 H -0.07 0.65 -0.23 -0.55 8.41 8.22 1ss3A11 HIS 13 HA -0.26 -0.05 0.30 -0.75 4.63 3.86 1ss3A11 HIS 13 HB2 -0.25 0.23 0.17 -0.04 3.26 3.37 1ss3A11 HIS 13 HB3 -0.16 0.10 0.05 -0.04 3.20 3.15 1ss3A11 HIS 13 HD2 -0.47 0.02 -0.08 -0.04 6.97 6.40 1ss3A11 HIS 13 HE1 -0.49 0.19 -0.01 -0.04 7.75 7.40 1ss3A11 LYS 14 H -0.01 0.42 -0.37 -0.55 8.42 7.91 1ss3A11 LYS 14 HA -0.02 -0.01 0.59 -0.75 4.32 4.13 1ss3A11 LYS 14 HB2 -0.00 0.17 0.28 -0.04 1.87 2.27 1ss3A11 LYS 14 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 1ss3A11 LYS 14 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1ss3A11 LYS 14 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1ss3A11 LYS 14 HD2 0.03 0.06 -0.01 -0.04 1.69 1.73 1ss3A11 LYS 14 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1ss3A11 LYS 14 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1ss3A11 LYS 14 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1ss3A11 GLU 15 H -0.05 0.45 0.10 -0.55 8.60 8.56 1ss3A11 GLU 15 HA -0.04 -0.00 0.35 -0.75 4.29 3.85 1ss3A11 GLU 15 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.13 1ss3A11 GLU 15 HB3 -0.06 0.08 0.08 -0.04 1.99 2.06 1ss3A11 GLU 15 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 1ss3A11 GLU 15 HG3 -0.03 -0.02 0.16 -0.04 2.34 2.41 1ss3A11 CYS 16 H -0.12 0.45 -0.61 -0.55 8.50 7.67 1ss3A11 CYS 16 HA -0.10 0.06 0.60 -0.75 4.58 4.38 1ss3A11 CYS 16 HB2 -0.19 0.09 -0.06 -0.04 2.97 2.76 1ss3A11 CYS 16 HB3 -0.35 -0.01 0.17 -0.04 2.97 2.74 1ss3A11 SER 17 H -0.33 0.84 0.21 -0.55 8.46 8.63 1ss3A11 SER 17 HA -0.12 -0.07 0.39 -0.75 4.49 3.93 1ss3A11 SER 17 HB2 -0.36 0.24 0.22 -0.04 3.95 4.01 1ss3A11 SER 17 HB3 -0.04 0.01 -0.02 -0.04 3.93 3.84 1ss3A11 ASP 18 H -0.07 0.46 -0.52 -0.55 8.40 7.73 1ss3A11 ASP 18 HA -0.01 -0.01 0.40 -0.75 4.63 4.26 1ss3A11 ASP 18 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.65 1ss3A11 ASP 18 HB3 -0.04 0.15 0.03 -0.04 2.70 2.81 1ss3A11 LYS 19 H -0.03 0.61 -0.29 -0.55 8.42 8.16 1ss3A11 LYS 19 HA -0.01 0.02 0.31 -0.75 4.32 3.89 1ss3A11 LYS 19 HB2 -0.00 0.31 0.20 -0.04 1.87 2.34 1ss3A11 LYS 19 HB3 0.02 -0.11 -0.01 -0.04 1.79 1.65 1ss3A11 LYS 19 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.46 1ss3A11 LYS 19 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 1ss3A11 LYS 19 HD2 0.02 -0.04 0.02 -0.04 1.69 1.66 1ss3A11 LYS 19 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1ss3A11 LYS 19 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 1ss3A11 LYS 19 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1ss3A11 GLY 20 H -0.01 0.42 -0.91 -0.55 8.43 7.39 1ss3A11 GLY 20 HA2 0.01 0.07 0.32 -0.51 4.01 3.91 1ss3A11 GLY 20 HA3 0.00 0.02 0.44 -0.51 4.01 3.96 1ss3A11 ASN 21 H 0.01 0.09 -0.20 -0.55 8.53 7.89 1ss3A11 ASN 21 HA -0.02 0.14 0.58 -0.75 4.76 4.70 1ss3A11 ASN 21 HB2 0.10 0.09 -0.07 -0.04 2.88 2.96 1ss3A11 ASN 21 HB3 0.27 -0.06 -0.07 -0.04 2.79 2.89 1ss3A11 ASN 21 HD21 0.23 0.04 -0.07 -0.04 7.03 7.19 1ss3A11 ASN 21 HD22 0.06 -0.00 -0.05 -0.04 7.74 7.71 1ss3A11 GLY 22 H 0.03 0.12 0.11 -0.55 8.43 8.14 1ss3A11 GLY 22 HA2 0.12 0.15 0.56 -0.51 4.01 4.32 1ss3A11 GLY 22 HA3 0.11 -0.01 0.32 -0.51 4.01 3.92 1ss3A11 PHE 23 H 0.31 0.25 0.18 -0.55 8.34 8.53 1ss3A11 PHE 23 HA 0.06 0.13 0.34 -0.75 4.62 4.39 1ss3A11 PHE 23 HB2 0.09 0.05 0.20 -0.04 3.15 3.45 1ss3A11 PHE 23 HB3 0.13 -0.05 0.08 -0.04 3.06 3.17 1ss3A11 PHE 23 HD2 0.11 0.01 -0.00 -0.04 7.28 7.35 1ss3A11 PHE 23 HE2 0.07 0.03 -0.01 -0.04 7.38 7.43 1ss3A11 PHE 23 HZ 0.12 0.02 -0.01 -0.04 7.32 7.40 1ss3A11 THR 24 H 0.31 0.14 -0.06 -0.55 8.28 8.12 1ss3A11 THR 24 HA 0.19 0.08 0.40 -0.75 4.39 4.30 1ss3A11 THR 24 HB 0.16 -0.02 0.10 -0.04 4.32 4.52 1ss3A11 THR 24 HG23 0.13 0.01 -0.12 -0.04 1.22 1.20 1ss3A11 PHE 25 H 0.26 0.08 -0.20 -0.55 8.34 7.93 1ss3A11 PHE 25 HA 0.02 0.03 0.36 -0.75 4.62 4.28 1ss3A11 PHE 25 HB2 0.02 -0.03 0.10 -0.04 3.15 3.20 1ss3A11 PHE 25 HB3 0.00 0.12 0.14 -0.04 3.06 3.29 1ss3A11 PHE 25 HD2 -0.02 -0.00 -0.09 -0.04 7.28 7.13 1ss3A11 PHE 25 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 1ss3A11 PHE 25 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 1ss3A11 CYS 26 H 0.10 0.62 -0.25 -0.55 8.50 8.43 1ss3A11 CYS 26 HA -0.29 0.01 0.37 -0.75 4.58 3.91 1ss3A11 CYS 26 HB2 -0.25 0.08 -0.04 -0.04 2.97 2.72 1ss3A11 CYS 26 HB3 -0.78 -0.01 -0.08 -0.04 2.97 2.06 1ss3A11 GLU 27 H 0.02 0.43 -0.27 -0.55 8.60 8.24 1ss3A11 GLU 27 HA -0.19 0.04 0.58 -0.75 4.29 3.95 1ss3A11 GLU 27 HB2 0.13 0.04 0.21 -0.04 2.09 2.43 1ss3A11 GLU 27 HB3 0.14 -0.02 0.11 -0.04 1.99 2.17 1ss3A11 GLU 27 HG2 0.02 -0.01 0.02 -0.04 2.34 2.34 1ss3A11 GLU 27 HG3 -0.14 -0.00 -0.03 -0.04 2.34 2.13 1ss3A11 MET 28 H 0.01 0.62 0.16 -0.55 8.47 8.72 1ss3A11 MET 28 HA 0.04 -0.00 0.29 -0.75 4.52 4.09 1ss3A11 MET 28 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 1ss3A11 MET 28 HB3 -0.04 0.03 -0.06 -0.04 2.03 1.91 1ss3A11 MET 28 HG2 0.04 0.00 0.07 -0.04 2.63 2.70 1ss3A11 MET 28 HG3 0.06 -0.03 0.04 -0.04 2.56 2.58 1ss3A11 MET 28 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.10 1ss3A11 LYS 29 H -0.26 0.25 -0.84 -0.55 8.42 7.02 1ss3A11 LYS 29 HA -0.19 0.08 0.81 -0.75 4.32 4.25 1ss3A11 LYS 29 HB2 -0.77 0.13 0.08 -0.04 1.87 1.27 1ss3A11 LYS 29 HB3 -0.42 0.02 0.10 -0.04 1.79 1.44 1ss3A11 LYS 29 HG2 -0.23 -0.02 0.02 -0.04 1.46 1.19 1ss3A11 LYS 29 HG3 -0.42 -0.03 -0.04 -0.04 1.46 0.93 1ss3A11 LYS 29 HD2 -0.21 0.01 -0.11 -0.04 1.69 1.34 1ss3A11 LYS 29 HD3 -0.18 -0.02 -0.43 -0.04 1.68 1.01 1ss3A11 LYS 29 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.79 1ss3A11 LYS 29 HE3 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1ss3A11 CYS 30 H -0.28 0.74 0.15 -0.55 8.50 8.55 1ss3A11 CYS 30 HA -0.24 -0.05 0.43 -0.75 4.58 3.97 1ss3A11 CYS 30 HB2 -0.52 0.12 0.29 -0.04 2.97 2.81 1ss3A11 CYS 30 HB3 -0.59 -0.07 0.09 -0.04 2.97 2.36 1ss3A11 ASP 31 H -0.16 0.60 -0.50 -0.55 8.40 7.79 1ss3A11 ASP 31 HA 0.43 -0.01 0.40 -0.75 4.63 4.70 1ss3A11 ASP 31 HB2 0.22 0.06 -0.09 -0.04 2.71 2.86 1ss3A11 ASP 31 HB3 0.12 0.09 0.02 -0.04 2.70 2.89 1ss3A11 THR 32 H 0.01 0.31 -0.09 -0.55 8.28 7.96 1ss3A11 THR 32 HA 0.08 0.05 0.41 -0.75 4.39 4.17 1ss3A11 THR 32 HB -0.02 0.12 0.20 -0.04 4.32 4.58 1ss3A11 THR 32 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.08 1ss3A11 ASP 33 H -0.07 0.42 -0.41 -0.55 8.40 7.79 1ss3A11 ASP 33 HA -0.06 -0.02 0.37 -0.75 4.63 4.17 1ss3A11 ASP 33 HB2 -0.13 -0.01 -0.09 -0.04 2.71 2.44 1ss3A11 ASP 33 HB3 -0.15 0.07 0.18 -0.04 2.70 2.75 1ss3A11 CYS 34 H -0.15 0.38 -0.08 -0.55 8.50 8.10 1ss3A11 CYS 34 HA -0.08 0.04 0.54 -0.75 4.58 4.33 1ss3A11 CYS 34 HB2 -0.45 0.08 0.19 -0.04 2.97 2.75 1ss3A11 CYS 34 HB3 -0.27 -0.07 0.11 -0.04 2.97 2.70 1ss3A11 SER 35 H 0.01 0.51 0.16 -0.55 8.46 8.59 1ss3A11 SER 35 HA 0.19 -0.08 0.61 -0.75 4.49 4.45 1ss3A11 SER 35 HB2 0.12 0.11 -0.43 -0.04 3.95 3.72 1ss3A11 SER 35 HB3 0.08 0.06 0.01 -0.04 3.93 4.03 1ss3A11 VAL 36 H 0.09 0.04 0.12 -0.55 8.24 7.93 1ss3A11 VAL 36 HA 0.03 0.13 0.63 -0.75 4.13 4.17 1ss3A11 VAL 36 HB 0.03 0.07 0.09 -0.04 2.12 2.27 1ss3A11 VAL 36 HG13 0.02 0.04 0.10 -0.04 0.97 1.09 1ss3A11 VAL 36 HG23 0.05 -0.00 0.03 -0.04 0.95 0.98 1ss3A11 LYS 37 H 0.02 0.13 0.14 -0.55 8.42 8.15 1ss3A11 LYS 37 HA 0.02 0.17 0.64 -0.75 4.32 4.40 1ss3A11 LYS 37 HB2 0.01 -0.12 0.22 -0.04 1.87 1.94 1ss3A11 LYS 37 HB3 0.01 0.15 -0.12 -0.04 1.79 1.79 1ss3A11 LYS 37 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1ss3A11 LYS 37 HG3 0.01 0.28 0.01 -0.04 1.46 1.72 1ss3A11 LYS 37 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 1ss3A11 LYS 37 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1ss3A11 LYS 37 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1ss3A11 LYS 37 HE3 0.01 0.05 0.07 -0.04 2.99 3.07 1ss3A11 ASP 38 H 0.01 0.13 0.17 -0.55 8.40 8.16 1ss3A11 ASP 38 HA 0.01 0.16 0.71 -0.75 4.63 4.76 1ss3A11 ASP 38 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 1ss3A11 ASP 38 HB3 0.01 -0.04 -0.07 -0.04 2.70 2.55 1ss3A11 VAL 39 H 0.01 0.15 0.02 -0.55 8.24 7.87 1ss3A11 VAL 39 HA 0.01 0.21 0.87 -0.75 4.13 4.47 1ss3A11 VAL 39 HB 0.01 -0.00 -0.06 -0.04 2.12 2.02 1ss3A11 VAL 39 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 1ss3A11 VAL 39 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1ss3A11 LYS 40 H 0.01 0.14 -0.20 -0.55 8.42 7.81 1ss3A11 LYS 40 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 1ss3A11 LYS 40 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1ss3A11 LYS 40 HB3 0.01 0.14 -0.03 -0.04 1.79 1.87 1ss3A11 LYS 40 HG2 0.00 -0.02 0.08 -0.04 1.46 1.49 1ss3A11 LYS 40 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1ss3A11 LYS 40 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1ss3A11 LYS 40 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1ss3A11 LYS 40 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ss3A11 LYS 40 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1ss3A11 GLU 41 H 0.00 0.01 0.16 -0.55 8.60 8.23 1ss3A11 GLU 41 HA 0.00 0.11 0.30 -0.75 4.29 3.96 1ss3A11 GLU 41 HB2 0.00 -0.03 0.13 -0.04 2.09 2.16 1ss3A11 GLU 41 HB3 0.01 0.00 -0.13 -0.04 1.99 1.83 1ss3A11 GLU 41 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1ss3A11 GLU 41 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1ss3A11 LYS 42 H 0.01 0.12 0.07 -0.55 8.42 8.05 1ss3A11 LYS 42 HA 0.01 0.18 0.80 -0.75 4.32 4.55 1ss3A11 LYS 42 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1ss3A11 LYS 42 HB3 0.01 -0.05 0.21 -0.04 1.79 1.92 1ss3A11 LYS 42 HG2 0.01 0.08 0.03 -0.04 1.46 1.53 1ss3A11 LYS 42 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1ss3A11 LYS 42 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 1ss3A11 LYS 42 HD3 0.02 0.15 -0.04 -0.04 1.68 1.76 1ss3A11 LYS 42 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 1ss3A11 LYS 42 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1ss3A11 LEU 43 H 0.01 0.31 -0.08 -0.55 8.37 8.06 1ss3A11 LEU 43 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 1ss3A11 LEU 43 HB2 0.01 0.01 0.06 -0.04 1.64 1.69 1ss3A11 LEU 43 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1ss3A11 LEU 43 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 1ss3A11 LEU 43 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1ss3A11 LEU 43 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 1ss3A11 GLU 44 H 0.02 0.23 0.25 -0.55 8.60 8.55 1ss3A11 GLU 44 HA 0.03 0.12 0.63 -0.75 4.29 4.31 1ss3A11 GLU 44 HB2 0.03 0.14 -0.29 -0.04 2.09 1.93 1ss3A11 GLU 44 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.91 1ss3A11 GLU 44 HG2 0.04 0.05 0.19 -0.04 2.34 2.58 1ss3A11 GLU 44 HG3 0.04 0.01 0.03 -0.04 2.34 2.37 1ss3A11 ASN 45 H 0.07 0.33 0.24 -0.55 8.53 8.62 1ss3A11 ASN 45 HA 0.07 0.08 0.48 -0.75 4.76 4.63 1ss3A11 ASN 45 HB2 0.04 0.04 0.09 -0.04 2.88 3.01 1ss3A11 ASN 45 HB3 0.03 0.13 0.01 -0.04 2.79 2.92 1ss3A11 ASN 45 HD21 0.01 0.02 -0.10 -0.04 7.03 6.93 1ss3A11 ASN 45 HD22 0.01 -0.00 -0.11 -0.04 7.74 7.59 1ss3A11 TYR 46 H 0.13 0.26 0.21 -0.55 8.29 8.34 1ss3A11 TYR 46 HA 0.00 0.17 0.79 -0.75 4.56 4.77 1ss3A11 TYR 46 HB2 0.00 -0.03 -0.26 -0.04 3.06 2.73 1ss3A11 TYR 46 HB3 0.00 0.04 -0.07 -0.04 2.98 2.91 1ss3A11 TYR 46 HD2 0.00 0.07 -0.03 -0.04 7.15 7.15 1ss3A11 TYR 46 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 1ss3A11 LYS 47 H -0.39 0.13 -0.01 -0.55 8.42 7.58 1ss3A11 LYS 47 HA 0.04 0.20 0.65 -0.75 4.32 4.45 1ss3A11 LYS 47 HB2 -0.06 0.00 -0.29 -0.04 1.87 1.48 1ss3A11 LYS 47 HB3 -0.09 -0.03 0.11 -0.04 1.79 1.73 1ss3A11 LYS 47 HG2 0.00 0.08 0.06 -0.04 1.46 1.56 1ss3A11 LYS 47 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1ss3A11 LYS 47 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1ss3A11 LYS 47 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.51 1ss3A11 LYS 47 HE2 0.00 0.05 -0.18 -0.04 2.99 2.82 1ss3A11 LYS 47 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1ss3A11 PRO 48 HA 0.13 0.02 0.58 -0.51 4.44 4.65 1ss3A11 PRO 48 HB2 0.09 0.16 0.04 -0.04 2.28 2.52 1ss3A11 PRO 48 HB3 0.22 -0.02 0.10 -0.04 2.02 2.29 1ss3A11 PRO 48 HG2 0.09 0.07 0.03 -0.04 2.03 2.18 1ss3A11 PRO 48 HG3 0.16 0.01 0.02 -0.04 2.03 2.17 1ss3A11 PRO 48 HD2 0.11 0.15 0.05 -0.04 3.68 3.94 1ss3A11 PRO 48 HD3 0.32 -0.00 -0.17 -0.04 3.65 3.75 1ss3A11 LYS 49 H 0.04 0.06 0.19 -0.55 8.42 8.16 1ss3A11 LYS 49 HA 0.01 0.06 0.48 -0.75 4.32 4.12 1ss3A11 LYS 49 HB2 0.01 0.03 0.17 -0.04 1.87 2.05 1ss3A11 LYS 49 HB3 0.02 -0.00 0.05 -0.04 1.79 1.81 1ss3A11 LYS 49 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1ss3A11 LYS 49 HG3 0.01 -0.13 0.09 -0.04 1.46 1.39 1ss3A11 LYS 49 HD2 0.00 0.02 0.06 -0.04 1.69 1.72 1ss3A11 LYS 49 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 1ss3A11 LYS 49 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ss3A11 LYS 49 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1ss3A11 ASN 50 H 0.01 0.10 0.07 -0.55 8.53 8.17 1ss3A11 ASN 50 HA 0.02 0.13 0.24 -0.75 4.76 4.39 1ss3A11 ASN 50 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 1ss3A11 ASN 50 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 1ss3A11 ASN 50 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1ss3A11 ASN 50 HD22 0.01 0.00 0.01 -0.04 7.74 7.72