============================================================================= 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 6.881 5.261 -8.069 -99.200 -91.000 TYR 9 0.840 5.180 10.773 -10.726 -99.200 -91.000 HIS 13 0.900 5.840 17.460 -10.778 -99.200 -91.000 PHE 23 1.000 2.194 20.485 -16.432 -99.200 -91.000 PHE 25 1.000 12.256 17.407 -18.353 -99.200 -91.000 TYR 46 0.840 30.371 -25.241 -12.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss3A10 ASP 1 HA 0.02 -0.04 0.17 -0.75 4.63 4.03 1ss3A10 ASP 1 HB2 -0.00 0.02 -0.05 -0.04 2.71 2.64 1ss3A10 ASP 1 HB3 0.00 -0.04 0.10 -0.04 2.70 2.72 1ss3A10 GLU 2 H 0.02 0.18 0.06 -0.55 8.60 8.31 1ss3A10 GLU 2 HA 0.00 0.06 0.40 -0.75 4.29 4.01 1ss3A10 GLU 2 HB2 -0.01 0.12 -0.35 -0.04 2.09 1.81 1ss3A10 GLU 2 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 1ss3A10 GLU 2 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.30 1ss3A10 GLU 2 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.27 1ss3A10 ALA 3 H 0.03 0.90 0.34 -0.55 8.40 9.12 1ss3A10 ALA 3 HA 0.05 0.02 0.46 -0.75 4.34 4.11 1ss3A10 ALA 3 HB3 0.03 0.08 0.09 -0.04 1.41 1.56 1ss3A10 GLN 4 H 0.06 0.21 -0.32 -0.55 8.47 7.87 1ss3A10 GLN 4 HA 0.04 0.08 0.32 -0.75 4.36 4.05 1ss3A10 GLN 4 HB2 0.07 -0.06 -0.03 -0.04 2.15 2.08 1ss3A10 GLN 4 HB3 0.08 0.06 -0.09 -0.04 2.02 2.02 1ss3A10 GLN 4 HG2 0.03 -0.00 0.03 -0.04 2.40 2.41 1ss3A10 GLN 4 HG3 0.03 0.05 0.00 -0.04 2.39 2.43 1ss3A10 GLN 4 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1ss3A10 GLN 4 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 1ss3A10 PHE 5 H 0.21 0.29 -0.64 -0.55 8.34 7.65 1ss3A10 PHE 5 HA 0.04 0.13 0.75 -0.75 4.62 4.79 1ss3A10 PHE 5 HB2 0.02 -0.09 0.09 -0.04 3.15 3.13 1ss3A10 PHE 5 HB3 0.01 0.15 0.17 -0.04 3.06 3.35 1ss3A10 PHE 5 HD2 0.03 -0.07 -0.13 -0.04 7.28 7.06 1ss3A10 PHE 5 HE2 0.12 -0.06 0.12 -0.04 7.38 7.52 1ss3A10 PHE 5 HZ 0.12 0.20 0.15 -0.04 7.32 7.75 1ss3A10 LYS 6 H 0.20 0.53 0.21 -0.55 8.42 8.81 1ss3A10 LYS 6 HA 0.14 0.02 0.47 -0.75 4.32 4.20 1ss3A10 LYS 6 HB2 0.07 0.01 0.06 -0.04 1.87 1.98 1ss3A10 LYS 6 HB3 0.05 0.04 0.14 -0.04 1.79 1.98 1ss3A10 LYS 6 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1ss3A10 LYS 6 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1ss3A10 LYS 6 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1ss3A10 LYS 6 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1ss3A10 LYS 6 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1ss3A10 LYS 6 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1ss3A10 GLU 7 H 0.06 0.56 -0.36 -0.55 8.60 8.31 1ss3A10 GLU 7 HA 0.03 0.04 0.57 -0.75 4.29 4.17 1ss3A10 GLU 7 HB2 0.03 0.12 0.02 -0.04 2.09 2.22 1ss3A10 GLU 7 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 1ss3A10 GLU 7 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1ss3A10 GLU 7 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 1ss3A10 CYS 8 H -0.05 0.24 -0.26 -0.55 8.50 7.88 1ss3A10 CYS 8 HA -0.07 0.02 0.53 -0.75 4.58 4.30 1ss3A10 CYS 8 HB2 -0.15 0.14 0.29 -0.04 2.97 3.21 1ss3A10 CYS 8 HB3 -0.40 0.12 0.17 -0.04 2.97 2.82 1ss3A10 TYR 9 H -0.08 0.77 0.03 -0.55 8.29 8.45 1ss3A10 TYR 9 HA -0.13 0.08 0.36 -0.75 4.56 4.13 1ss3A10 TYR 9 HB2 -0.14 0.11 0.07 -0.04 3.06 3.07 1ss3A10 TYR 9 HB3 0.00 -0.01 0.11 -0.04 2.98 3.04 1ss3A10 TYR 9 HD2 0.09 0.06 -0.20 -0.04 7.15 7.06 1ss3A10 TYR 9 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.78 1ss3A10 ASP 10 H 0.15 0.49 -0.15 -0.55 8.40 8.34 1ss3A10 ASP 10 HA 0.14 0.01 0.39 -0.75 4.63 4.41 1ss3A10 ASP 10 HB2 0.08 0.23 0.22 -0.04 2.71 3.20 1ss3A10 ASP 10 HB3 0.05 -0.00 0.15 -0.04 2.70 2.86 1ss3A10 THR 11 H 0.03 0.53 -0.11 -0.55 8.28 8.18 1ss3A10 THR 11 HA 0.03 -0.02 0.32 -0.75 4.39 3.96 1ss3A10 THR 11 HB -0.01 0.10 0.21 -0.04 4.32 4.58 1ss3A10 THR 11 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.15 1ss3A10 CYS 12 H -0.03 0.71 -0.13 -0.55 8.50 8.50 1ss3A10 CYS 12 HA -0.05 -0.04 0.41 -0.75 4.58 4.15 1ss3A10 CYS 12 HB2 -0.11 0.05 0.19 -0.04 2.97 3.07 1ss3A10 CYS 12 HB3 -0.15 0.06 0.23 -0.04 2.97 3.07 1ss3A10 HIS 13 H 0.04 0.65 -0.23 -0.55 8.41 8.32 1ss3A10 HIS 13 HA -0.08 -0.08 0.30 -0.75 4.63 4.02 1ss3A10 HIS 13 HB2 -0.04 0.22 0.19 -0.04 3.26 3.59 1ss3A10 HIS 13 HB3 0.02 0.11 0.08 -0.04 3.20 3.37 1ss3A10 HIS 13 HD2 -0.13 0.07 -0.25 -0.04 6.97 6.61 1ss3A10 HIS 13 HE1 0.23 -0.12 0.05 -0.04 7.75 7.87 1ss3A10 LYS 14 H 0.08 0.48 -0.29 -0.55 8.42 8.13 1ss3A10 LYS 14 HA 0.04 -0.02 0.57 -0.75 4.32 4.16 1ss3A10 LYS 14 HB2 0.04 0.08 0.22 -0.04 1.87 2.16 1ss3A10 LYS 14 HB3 0.01 0.00 0.17 -0.04 1.79 1.93 1ss3A10 LYS 14 HG2 0.04 -0.04 0.07 -0.04 1.46 1.49 1ss3A10 LYS 14 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1ss3A10 LYS 14 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1ss3A10 LYS 14 HD3 0.01 0.01 -0.17 -0.04 1.68 1.49 1ss3A10 LYS 14 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ss3A10 LYS 14 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1ss3A10 GLU 15 H -0.01 0.46 0.08 -0.55 8.60 8.59 1ss3A10 GLU 15 HA -0.02 0.01 0.47 -0.75 4.29 4.00 1ss3A10 GLU 15 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 1ss3A10 GLU 15 HB3 -0.03 0.09 0.12 -0.04 1.99 2.13 1ss3A10 GLU 15 HG2 -0.02 -0.02 0.16 -0.04 2.34 2.42 1ss3A10 GLU 15 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 1ss3A10 CYS 16 H -0.07 0.36 -0.62 -0.55 8.50 7.62 1ss3A10 CYS 16 HA -0.07 0.07 0.44 -0.75 4.58 4.26 1ss3A10 CYS 16 HB2 -0.13 0.14 -0.15 -0.04 2.97 2.79 1ss3A10 CYS 16 HB3 -0.30 0.02 0.16 -0.04 2.97 2.81 1ss3A10 SER 17 H -0.22 0.89 0.20 -0.55 8.46 8.80 1ss3A10 SER 17 HA -0.08 -0.03 0.34 -0.75 4.49 3.97 1ss3A10 SER 17 HB2 -0.11 0.20 0.19 -0.04 3.95 4.19 1ss3A10 SER 17 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.86 1ss3A10 ASP 18 H -0.04 0.28 -0.71 -0.55 8.40 7.39 1ss3A10 ASP 18 HA -0.01 0.00 0.43 -0.75 4.63 4.30 1ss3A10 ASP 18 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1ss3A10 ASP 18 HB3 -0.02 0.32 0.00 -0.04 2.70 2.96 1ss3A10 LYS 19 H -0.02 0.66 -0.27 -0.55 8.42 8.23 1ss3A10 LYS 19 HA -0.01 0.04 0.37 -0.75 4.32 3.97 1ss3A10 LYS 19 HB2 0.01 0.32 0.19 -0.04 1.87 2.35 1ss3A10 LYS 19 HB3 0.02 -0.12 0.01 -0.04 1.79 1.66 1ss3A10 LYS 19 HG2 -0.00 -0.00 0.06 -0.04 1.46 1.48 1ss3A10 LYS 19 HG3 0.01 0.02 0.08 -0.04 1.46 1.52 1ss3A10 LYS 19 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1ss3A10 LYS 19 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1ss3A10 LYS 19 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 1ss3A10 LYS 19 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1ss3A10 GLY 20 H -0.01 0.47 -0.78 -0.55 8.43 7.56 1ss3A10 GLY 20 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 1ss3A10 GLY 20 HA3 -0.01 0.02 0.44 -0.51 4.01 3.95 1ss3A10 ASN 21 H -0.00 0.06 -0.28 -0.55 8.53 7.76 1ss3A10 ASN 21 HA -0.08 0.11 0.60 -0.75 4.76 4.64 1ss3A10 ASN 21 HB2 0.11 -0.16 0.08 -0.04 2.88 2.86 1ss3A10 ASN 21 HB3 -0.04 0.07 -0.00 -0.04 2.79 2.77 1ss3A10 ASN 21 HD21 0.29 -0.01 -0.07 -0.04 7.03 7.20 1ss3A10 ASN 21 HD22 0.07 0.11 -0.11 -0.04 7.74 7.77 1ss3A10 GLY 22 H -0.04 0.08 0.12 -0.55 8.43 8.04 1ss3A10 GLY 22 HA2 -0.02 0.21 0.65 -0.51 4.01 4.34 1ss3A10 GLY 22 HA3 -0.18 -0.04 0.30 -0.51 4.01 3.58 1ss3A10 PHE 23 H 0.01 0.19 0.16 -0.55 8.34 8.14 1ss3A10 PHE 23 HA 0.24 0.15 0.35 -0.75 4.62 4.61 1ss3A10 PHE 23 HB2 0.23 0.06 0.06 -0.04 3.15 3.46 1ss3A10 PHE 23 HB3 0.24 0.11 0.14 -0.04 3.06 3.51 1ss3A10 PHE 23 HD2 0.09 0.07 0.02 -0.04 7.28 7.42 1ss3A10 PHE 23 HE2 0.05 0.06 0.04 -0.04 7.38 7.49 1ss3A10 PHE 23 HZ 0.04 0.06 0.03 -0.04 7.32 7.41 1ss3A10 THR 24 H -1.36 0.12 -0.05 -0.55 8.28 6.44 1ss3A10 THR 24 HA 0.15 0.10 0.20 -0.75 4.39 4.09 1ss3A10 THR 24 HB -0.55 -0.03 0.13 -0.04 4.32 3.82 1ss3A10 THR 24 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.07 1ss3A10 PHE 25 H 0.01 0.07 -0.14 -0.55 8.34 7.72 1ss3A10 PHE 25 HA -0.04 0.07 0.38 -0.75 4.62 4.28 1ss3A10 PHE 25 HB2 -0.08 -0.00 0.09 -0.04 3.15 3.11 1ss3A10 PHE 25 HB3 -0.10 0.00 0.09 -0.04 3.06 3.01 1ss3A10 PHE 25 HD2 -0.05 0.00 -0.08 -0.04 7.28 7.11 1ss3A10 PHE 25 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.27 1ss3A10 PHE 25 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 1ss3A10 CYS 26 H 0.10 0.50 -0.30 -0.55 8.50 8.25 1ss3A10 CYS 26 HA -0.31 0.02 0.42 -0.75 4.58 3.96 1ss3A10 CYS 26 HB2 -0.12 0.21 0.03 -0.04 2.97 3.05 1ss3A10 CYS 26 HB3 -0.44 -0.02 -0.09 -0.04 2.97 2.38 1ss3A10 GLU 27 H 0.16 0.49 -0.21 -0.55 8.60 8.49 1ss3A10 GLU 27 HA 0.01 0.02 0.49 -0.75 4.29 4.06 1ss3A10 GLU 27 HB2 0.22 0.03 0.18 -0.04 2.09 2.47 1ss3A10 GLU 27 HB3 0.21 -0.01 0.10 -0.04 1.99 2.25 1ss3A10 GLU 27 HG2 0.36 -0.01 -0.00 -0.04 2.34 2.64 1ss3A10 GLU 27 HG3 0.19 0.00 0.02 -0.04 2.34 2.51 1ss3A10 MET 28 H 0.01 0.61 0.05 -0.55 8.47 8.58 1ss3A10 MET 28 HA 0.05 0.01 0.25 -0.75 4.52 4.08 1ss3A10 MET 28 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 1ss3A10 MET 28 HB3 -0.05 0.01 0.03 -0.04 2.03 1.98 1ss3A10 MET 28 HG2 0.03 0.01 0.06 -0.04 2.63 2.68 1ss3A10 MET 28 HG3 0.06 -0.04 0.02 -0.04 2.56 2.56 1ss3A10 MET 28 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1ss3A10 LYS 29 H -0.21 0.12 -1.15 -0.55 8.42 6.63 1ss3A10 LYS 29 HA -0.19 0.12 0.85 -0.75 4.32 4.34 1ss3A10 LYS 29 HB2 -0.72 0.17 0.06 -0.04 1.87 1.34 1ss3A10 LYS 29 HB3 -0.35 -0.01 0.18 -0.04 1.79 1.57 1ss3A10 LYS 29 HG2 -0.21 -0.01 0.02 -0.04 1.46 1.22 1ss3A10 LYS 29 HG3 -0.40 -0.02 -0.04 -0.04 1.46 0.96 1ss3A10 LYS 29 HD2 -0.18 0.02 -0.16 -0.04 1.69 1.33 1ss3A10 LYS 29 HD3 -0.12 -0.02 -0.16 -0.04 1.68 1.34 1ss3A10 LYS 29 HE2 -0.10 -0.02 -0.05 -0.04 2.99 2.78 1ss3A10 LYS 29 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 1ss3A10 CYS 30 H -0.23 0.85 0.25 -0.55 8.50 8.81 1ss3A10 CYS 30 HA -0.20 -0.03 0.42 -0.75 4.58 4.01 1ss3A10 CYS 30 HB2 -0.53 0.13 0.20 -0.04 2.97 2.73 1ss3A10 CYS 30 HB3 -0.52 -0.03 0.08 -0.04 2.97 2.47 1ss3A10 ASP 31 H -0.18 0.38 -0.49 -0.55 8.40 7.56 1ss3A10 ASP 31 HA 0.39 0.02 0.42 -0.75 4.63 4.70 1ss3A10 ASP 31 HB2 0.25 0.19 0.02 -0.04 2.71 3.13 1ss3A10 ASP 31 HB3 0.12 0.05 -0.04 -0.04 2.70 2.79 1ss3A10 THR 32 H 0.01 0.24 -0.19 -0.55 8.28 7.79 1ss3A10 THR 32 HA 0.07 0.04 0.38 -0.75 4.39 4.12 1ss3A10 THR 32 HB -0.02 0.11 0.17 -0.04 4.32 4.53 1ss3A10 THR 32 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1ss3A10 ASP 33 H -0.06 0.42 -0.36 -0.55 8.40 7.86 1ss3A10 ASP 33 HA -0.04 -0.02 0.38 -0.75 4.63 4.20 1ss3A10 ASP 33 HB2 -0.10 -0.03 -0.05 -0.04 2.71 2.49 1ss3A10 ASP 33 HB3 -0.12 0.06 0.18 -0.04 2.70 2.78 1ss3A10 CYS 34 H -0.12 0.43 -0.05 -0.55 8.50 8.22 1ss3A10 CYS 34 HA -0.06 0.07 0.62 -0.75 4.58 4.45 1ss3A10 CYS 34 HB2 -0.17 -0.03 0.07 -0.04 2.97 2.80 1ss3A10 CYS 34 HB3 -0.41 0.00 0.18 -0.04 2.97 2.70 1ss3A10 SER 35 H 0.05 0.41 0.11 -0.55 8.46 8.48 1ss3A10 SER 35 HA 0.36 -0.15 0.39 -0.75 4.49 4.33 1ss3A10 SER 35 HB2 0.30 0.43 -0.29 -0.04 3.95 4.36 1ss3A10 SER 35 HB3 0.15 0.05 -0.05 -0.04 3.93 4.04 1ss3A10 VAL 36 H 0.13 0.03 0.12 -0.55 8.24 7.97 1ss3A10 VAL 36 HA 0.05 0.15 0.61 -0.75 4.13 4.18 1ss3A10 VAL 36 HB 0.04 0.06 0.09 -0.04 2.12 2.26 1ss3A10 VAL 36 HG13 0.03 0.04 0.10 -0.04 0.97 1.10 1ss3A10 VAL 36 HG23 0.07 -0.00 0.03 -0.04 0.95 1.01 1ss3A10 LYS 37 H 0.02 0.12 0.10 -0.55 8.42 8.11 1ss3A10 LYS 37 HA 0.02 0.16 0.50 -0.75 4.32 4.25 1ss3A10 LYS 37 HB2 0.02 0.14 -0.29 -0.04 1.87 1.69 1ss3A10 LYS 37 HB3 0.02 -0.02 0.05 -0.04 1.79 1.79 1ss3A10 LYS 37 HG2 0.01 -0.03 0.15 -0.04 1.46 1.56 1ss3A10 LYS 37 HG3 0.02 0.12 0.07 -0.04 1.46 1.63 1ss3A10 LYS 37 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 1ss3A10 LYS 37 HD3 0.01 0.01 0.11 -0.04 1.68 1.77 1ss3A10 LYS 37 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1ss3A10 LYS 37 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 1ss3A10 ASP 38 H 0.01 0.27 0.14 -0.55 8.40 8.27 1ss3A10 ASP 38 HA 0.01 0.13 0.89 -0.75 4.63 4.91 1ss3A10 ASP 38 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 1ss3A10 ASP 38 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1ss3A10 VAL 39 H 0.01 0.20 -0.02 -0.55 8.24 7.88 1ss3A10 VAL 39 HA 0.01 0.22 0.83 -0.75 4.13 4.44 1ss3A10 VAL 39 HB 0.01 -0.01 -0.10 -0.04 2.12 1.98 1ss3A10 VAL 39 HG13 0.01 -0.00 0.05 -0.04 0.97 0.98 1ss3A10 VAL 39 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 1ss3A10 LYS 40 H 0.01 0.16 -0.24 -0.55 8.42 7.79 1ss3A10 LYS 40 HA 0.00 -0.03 0.37 -0.75 4.32 3.91 1ss3A10 LYS 40 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1ss3A10 LYS 40 HB3 0.01 0.08 -0.05 -0.04 1.79 1.78 1ss3A10 LYS 40 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1ss3A10 LYS 40 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.42 1ss3A10 LYS 40 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1ss3A10 LYS 40 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1ss3A10 LYS 40 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1ss3A10 LYS 40 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1ss3A10 GLU 41 H 0.00 0.06 0.20 -0.55 8.60 8.31 1ss3A10 GLU 41 HA 0.00 0.06 0.49 -0.75 4.29 4.09 1ss3A10 GLU 41 HB2 0.00 -0.05 0.18 -0.04 2.09 2.18 1ss3A10 GLU 41 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 1ss3A10 GLU 41 HG2 0.00 0.18 0.09 -0.04 2.34 2.57 1ss3A10 GLU 41 HG3 0.00 -0.04 0.08 -0.04 2.34 2.33 1ss3A10 LYS 42 H 0.01 0.15 0.21 -0.55 8.42 8.24 1ss3A10 LYS 42 HA 0.01 0.00 0.40 -0.75 4.32 3.97 1ss3A10 LYS 42 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 1ss3A10 LYS 42 HB3 0.01 -0.03 0.19 -0.04 1.79 1.92 1ss3A10 LYS 42 HG2 0.01 0.02 -0.31 -0.04 1.46 1.15 1ss3A10 LYS 42 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.40 1ss3A10 LYS 42 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 1ss3A10 LYS 42 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1ss3A10 LYS 42 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1ss3A10 LYS 42 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 1ss3A10 LEU 43 H 0.01 0.24 0.25 -0.55 8.37 8.33 1ss3A10 LEU 43 HA 0.02 0.03 0.65 -0.75 4.35 4.30 1ss3A10 LEU 43 HB2 0.00 0.10 -0.02 -0.04 1.64 1.68 1ss3A10 LEU 43 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.54 1ss3A10 LEU 43 HG 0.00 0.03 -0.45 -0.04 1.64 1.19 1ss3A10 LEU 43 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1ss3A10 LEU 43 HD23 0.00 0.02 0.13 -0.04 0.89 1.01 1ss3A10 GLU 44 H 0.03 0.30 0.22 -0.55 8.60 8.60 1ss3A10 GLU 44 HA 0.02 0.11 0.64 -0.75 4.29 4.31 1ss3A10 GLU 44 HB2 0.03 0.00 -0.01 -0.04 2.09 2.08 1ss3A10 GLU 44 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 1ss3A10 GLU 44 HG2 0.02 0.03 0.16 -0.04 2.34 2.50 1ss3A10 GLU 44 HG3 0.02 -0.01 -0.30 -0.04 2.34 2.01 1ss3A10 ASN 45 H 0.04 0.08 0.14 -0.55 8.53 8.24 1ss3A10 ASN 45 HA 0.06 0.06 0.52 -0.75 4.76 4.64 1ss3A10 ASN 45 HB2 0.06 -0.04 0.19 -0.04 2.88 3.06 1ss3A10 ASN 45 HB3 0.03 -0.01 0.16 -0.04 2.79 2.94 1ss3A10 ASN 45 HD21 0.02 -0.06 -0.10 -0.04 7.03 6.84 1ss3A10 ASN 45 HD22 0.04 0.44 -0.07 -0.04 7.74 8.11 1ss3A10 TYR 46 H 0.15 0.09 0.15 -0.55 8.29 8.13 1ss3A10 TYR 46 HA 0.00 0.24 0.86 -0.75 4.56 4.91 1ss3A10 TYR 46 HB2 0.00 0.01 -0.01 -0.04 3.06 3.02 1ss3A10 TYR 46 HB3 0.00 0.02 -0.04 -0.04 2.98 2.91 1ss3A10 TYR 46 HD2 0.00 0.07 -0.04 -0.04 7.15 7.14 1ss3A10 TYR 46 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1ss3A10 LYS 47 H -0.78 0.13 0.00 -0.55 8.42 7.21 1ss3A10 LYS 47 HA -0.08 0.23 0.89 -0.75 4.32 4.61 1ss3A10 LYS 47 HB2 -0.13 0.04 0.08 -0.04 1.87 1.82 1ss3A10 LYS 47 HB3 -0.17 0.01 -0.08 -0.04 1.79 1.51 1ss3A10 LYS 47 HG2 -0.36 0.00 0.03 -0.04 1.46 1.10 1ss3A10 LYS 47 HG3 -0.62 -0.04 0.14 -0.04 1.46 0.89 1ss3A10 LYS 47 HD2 -0.14 0.04 0.02 -0.04 1.69 1.58 1ss3A10 LYS 47 HD3 -0.14 0.00 0.01 -0.04 1.68 1.51 1ss3A10 LYS 47 HE2 -0.29 -0.01 0.04 -0.04 2.99 2.68 1ss3A10 LYS 47 HE3 -0.12 -0.02 0.03 -0.04 2.99 2.83 1ss3A10 PRO 48 HA 0.04 0.02 0.60 -0.51 4.44 4.59 1ss3A10 PRO 48 HB2 0.03 0.13 0.06 -0.04 2.28 2.46 1ss3A10 PRO 48 HB3 0.08 -0.03 0.10 -0.04 2.02 2.13 1ss3A10 PRO 48 HG2 0.03 0.07 0.05 -0.04 2.03 2.13 1ss3A10 PRO 48 HG3 0.06 -0.02 0.02 -0.04 2.03 2.05 1ss3A10 PRO 48 HD2 0.00 0.13 0.15 -0.04 3.68 3.92 1ss3A10 PRO 48 HD3 0.06 0.07 -0.45 -0.04 3.65 3.29 1ss3A10 LYS 49 H 0.02 0.03 0.16 -0.55 8.42 8.07 1ss3A10 LYS 49 HA -0.01 0.10 0.48 -0.75 4.32 4.14 1ss3A10 LYS 49 HB2 0.01 0.01 0.16 -0.04 1.87 2.00 1ss3A10 LYS 49 HB3 0.01 0.00 -0.01 -0.04 1.79 1.74 1ss3A10 LYS 49 HG2 -0.01 -0.04 0.14 -0.04 1.46 1.51 1ss3A10 LYS 49 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 1ss3A10 LYS 49 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1ss3A10 LYS 49 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 1ss3A10 LYS 49 HE2 0.01 0.00 0.03 -0.04 2.99 2.98 1ss3A10 LYS 49 HE3 0.00 0.00 -0.00 -0.04 2.99 2.96 1ss3A10 ASN 50 H -0.01 0.11 0.05 -0.55 8.53 8.14 1ss3A10 ASN 50 HA -0.00 0.16 0.24 -0.75 4.76 4.40 1ss3A10 ASN 50 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.93 1ss3A10 ASN 50 HB3 -0.00 0.01 0.06 -0.04 2.79 2.81 1ss3A10 ASN 50 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1ss3A10 ASN 50 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71