============================================================================= 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 -6.310 5.980 -2.792 -99.200 -91.000 TYR 9 0.840 -4.053 11.561 -0.827 -99.200 -91.000 HIS 13 0.900 -2.421 17.975 -2.140 -99.200 -91.000 PHE 23 1.000 -0.256 21.517 3.948 -99.200 -91.000 PHE 25 1.000 -10.770 21.539 1.947 -99.200 -91.000 TYR 46 0.840 -49.348 9.074 -1.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss3A12 ASP 1 HA -0.01 0.01 0.23 -0.75 4.63 4.11 1ss3A12 ASP 1 HB2 -0.02 -0.12 0.06 -0.04 2.71 2.60 1ss3A12 ASP 1 HB3 -0.00 0.01 -0.14 -0.04 2.70 2.53 1ss3A12 GLU 2 H -0.02 0.11 0.05 -0.55 8.60 8.19 1ss3A12 GLU 2 HA 0.04 -0.15 0.41 -0.75 4.29 3.84 1ss3A12 GLU 2 HB2 0.01 0.08 0.21 -0.04 2.09 2.34 1ss3A12 GLU 2 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 1ss3A12 GLU 2 HG2 -0.04 0.03 -0.22 -0.04 2.34 2.07 1ss3A12 GLU 2 HG3 -0.02 0.21 -0.49 -0.04 2.34 2.00 1ss3A12 ALA 3 H 0.10 -0.07 0.03 -0.55 8.40 7.90 1ss3A12 ALA 3 HA 0.04 0.30 0.77 -0.75 4.34 4.70 1ss3A12 ALA 3 HB3 0.03 0.08 0.02 -0.04 1.41 1.49 1ss3A12 GLN 4 H 0.06 0.26 0.16 -0.55 8.47 8.40 1ss3A12 GLN 4 HA 0.04 0.13 0.29 -0.75 4.36 4.07 1ss3A12 GLN 4 HB2 0.07 -0.01 0.15 -0.04 2.15 2.32 1ss3A12 GLN 4 HB3 0.06 0.09 0.07 -0.04 2.02 2.20 1ss3A12 GLN 4 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 1ss3A12 GLN 4 HG3 0.03 -0.01 0.09 -0.04 2.39 2.47 1ss3A12 GLN 4 HE21 0.02 -0.00 0.03 -0.04 6.97 6.98 1ss3A12 GLN 4 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 1ss3A12 PHE 5 H 0.20 -0.15 -0.46 -0.55 8.34 7.38 1ss3A12 PHE 5 HA 0.05 0.24 0.78 -0.75 4.62 4.94 1ss3A12 PHE 5 HB2 0.02 0.03 0.10 -0.04 3.15 3.26 1ss3A12 PHE 5 HB3 0.01 -0.13 0.12 -0.04 3.06 3.02 1ss3A12 PHE 5 HD2 0.02 -0.06 -0.10 -0.04 7.28 7.10 1ss3A12 PHE 5 HE2 0.08 0.04 0.09 -0.04 7.38 7.55 1ss3A12 PHE 5 HZ 0.12 0.13 0.04 -0.04 7.32 7.58 1ss3A12 LYS 6 H 0.19 -0.09 -0.08 -0.55 8.42 7.89 1ss3A12 LYS 6 HA 0.13 0.07 0.42 -0.75 4.32 4.19 1ss3A12 LYS 6 HB2 0.08 -0.23 -0.06 -0.04 1.87 1.62 1ss3A12 LYS 6 HB3 0.05 0.15 -0.14 -0.04 1.79 1.81 1ss3A12 LYS 6 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.45 1ss3A12 LYS 6 HG3 0.00 0.09 0.02 -0.04 1.46 1.53 1ss3A12 LYS 6 HD2 0.02 0.06 -0.09 -0.04 1.69 1.64 1ss3A12 LYS 6 HD3 0.03 -0.09 -0.02 -0.04 1.68 1.56 1ss3A12 LYS 6 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1ss3A12 LYS 6 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1ss3A12 GLU 7 H 0.05 0.47 -0.35 -0.55 8.60 8.23 1ss3A12 GLU 7 HA 0.03 0.07 0.54 -0.75 4.29 4.17 1ss3A12 GLU 7 HB2 0.03 0.07 0.00 -0.04 2.09 2.15 1ss3A12 GLU 7 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 1ss3A12 GLU 7 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 1ss3A12 GLU 7 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.27 1ss3A12 CYS 8 H -0.04 0.17 -0.34 -0.55 8.50 7.74 1ss3A12 CYS 8 HA -0.06 0.03 0.52 -0.75 4.58 4.33 1ss3A12 CYS 8 HB2 -0.12 0.17 0.32 -0.04 2.97 3.30 1ss3A12 CYS 8 HB3 -0.32 0.11 0.20 -0.04 2.97 2.91 1ss3A12 TYR 9 H -0.09 0.74 0.01 -0.55 8.29 8.41 1ss3A12 TYR 9 HA -0.14 0.08 0.34 -0.75 4.56 4.09 1ss3A12 TYR 9 HB2 -0.24 0.10 0.07 -0.04 3.06 2.95 1ss3A12 TYR 9 HB3 -0.03 -0.00 0.10 -0.04 2.98 3.01 1ss3A12 TYR 9 HD2 0.01 0.05 -0.21 -0.04 7.15 6.97 1ss3A12 TYR 9 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.78 1ss3A12 ASP 10 H 0.15 0.51 -0.15 -0.55 8.40 8.35 1ss3A12 ASP 10 HA 0.13 0.01 0.37 -0.75 4.63 4.40 1ss3A12 ASP 10 HB2 0.07 0.21 0.19 -0.04 2.71 3.14 1ss3A12 ASP 10 HB3 0.05 -0.00 0.13 -0.04 2.70 2.84 1ss3A12 THR 11 H 0.03 0.51 -0.13 -0.55 8.28 8.14 1ss3A12 THR 11 HA 0.03 -0.01 0.38 -0.75 4.39 4.03 1ss3A12 THR 11 HB -0.01 0.09 0.20 -0.04 4.32 4.56 1ss3A12 THR 11 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.13 1ss3A12 CYS 12 H -0.03 0.72 -0.12 -0.55 8.50 8.53 1ss3A12 CYS 12 HA -0.05 -0.03 0.42 -0.75 4.58 4.16 1ss3A12 CYS 12 HB2 -0.10 0.03 0.17 -0.04 2.97 3.03 1ss3A12 CYS 12 HB3 -0.15 0.06 0.22 -0.04 2.97 3.05 1ss3A12 HIS 13 H 0.04 0.65 -0.22 -0.55 8.41 8.33 1ss3A12 HIS 13 HA -0.08 -0.08 0.30 -0.75 4.63 4.02 1ss3A12 HIS 13 HB2 -0.04 0.21 0.18 -0.04 3.26 3.57 1ss3A12 HIS 13 HB3 0.02 0.12 0.07 -0.04 3.20 3.37 1ss3A12 HIS 13 HD2 -0.13 0.06 -0.24 -0.04 6.97 6.61 1ss3A12 HIS 13 HE1 0.23 -0.11 0.04 -0.04 7.75 7.87 1ss3A12 LYS 14 H 0.08 0.46 -0.33 -0.55 8.42 8.08 1ss3A12 LYS 14 HA 0.05 -0.01 0.57 -0.75 4.32 4.17 1ss3A12 LYS 14 HB2 0.04 0.08 0.22 -0.04 1.87 2.17 1ss3A12 LYS 14 HB3 0.02 0.02 0.19 -0.04 1.79 1.97 1ss3A12 LYS 14 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1ss3A12 LYS 14 HG3 0.04 -0.04 0.07 -0.04 1.46 1.49 1ss3A12 LYS 14 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1ss3A12 LYS 14 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1ss3A12 LYS 14 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 1ss3A12 LYS 14 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1ss3A12 GLU 15 H -0.01 0.46 0.08 -0.55 8.60 8.58 1ss3A12 GLU 15 HA -0.02 0.01 0.44 -0.75 4.29 3.97 1ss3A12 GLU 15 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 1ss3A12 GLU 15 HB3 -0.03 0.07 0.08 -0.04 1.99 2.07 1ss3A12 GLU 15 HG2 -0.02 -0.00 0.13 -0.04 2.34 2.41 1ss3A12 GLU 15 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.35 1ss3A12 CYS 16 H -0.07 0.33 -0.67 -0.55 8.50 7.54 1ss3A12 CYS 16 HA -0.07 0.08 0.60 -0.75 4.58 4.44 1ss3A12 CYS 16 HB2 -0.14 0.14 -0.16 -0.04 2.97 2.77 1ss3A12 CYS 16 HB3 -0.31 0.02 0.15 -0.04 2.97 2.79 1ss3A12 SER 17 H -0.21 0.89 0.20 -0.55 8.46 8.80 1ss3A12 SER 17 HA -0.08 -0.03 0.34 -0.75 4.49 3.97 1ss3A12 SER 17 HB2 -0.09 0.20 0.19 -0.04 3.95 4.20 1ss3A12 SER 17 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 1ss3A12 ASP 18 H -0.04 0.29 -0.62 -0.55 8.40 7.49 1ss3A12 ASP 18 HA -0.01 0.01 0.44 -0.75 4.63 4.32 1ss3A12 ASP 18 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 1ss3A12 ASP 18 HB3 -0.02 0.25 -0.03 -0.04 2.70 2.86 1ss3A12 LYS 19 H -0.02 0.62 -0.30 -0.55 8.42 8.16 1ss3A12 LYS 19 HA -0.01 0.04 0.37 -0.75 4.32 3.97 1ss3A12 LYS 19 HB2 0.01 0.33 0.18 -0.04 1.87 2.35 1ss3A12 LYS 19 HB3 0.02 -0.11 0.00 -0.04 1.79 1.66 1ss3A12 LYS 19 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 1ss3A12 LYS 19 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 1ss3A12 LYS 19 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1ss3A12 LYS 19 HD3 0.00 -0.00 0.06 -0.04 1.68 1.70 1ss3A12 LYS 19 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1ss3A12 LYS 19 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1ss3A12 GLY 20 H -0.01 0.42 -0.84 -0.55 8.43 7.45 1ss3A12 GLY 20 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 1ss3A12 GLY 20 HA3 -0.01 0.02 0.42 -0.51 4.01 3.94 1ss3A12 ASN 21 H -0.00 0.05 -0.29 -0.55 8.53 7.74 1ss3A12 ASN 21 HA -0.08 0.11 0.58 -0.75 4.76 4.62 1ss3A12 ASN 21 HB2 0.11 -0.16 0.08 -0.04 2.88 2.86 1ss3A12 ASN 21 HB3 -0.04 0.07 -0.01 -0.04 2.79 2.77 1ss3A12 ASN 21 HD21 0.29 -0.01 -0.07 -0.04 7.03 7.20 1ss3A12 ASN 21 HD22 0.07 0.12 -0.11 -0.04 7.74 7.79 1ss3A12 GLY 22 H -0.04 0.09 0.12 -0.55 8.43 8.05 1ss3A12 GLY 22 HA2 -0.02 0.21 0.68 -0.51 4.01 4.37 1ss3A12 GLY 22 HA3 -0.18 -0.04 0.30 -0.51 4.01 3.57 1ss3A12 PHE 23 H 0.02 0.20 0.15 -0.55 8.34 8.16 1ss3A12 PHE 23 HA 0.23 0.15 0.33 -0.75 4.62 4.57 1ss3A12 PHE 23 HB2 0.23 0.06 0.05 -0.04 3.15 3.45 1ss3A12 PHE 23 HB3 0.24 0.11 0.14 -0.04 3.06 3.51 1ss3A12 PHE 23 HD2 0.09 0.07 0.02 -0.04 7.28 7.42 1ss3A12 PHE 23 HE2 0.05 0.06 0.04 -0.04 7.38 7.49 1ss3A12 PHE 23 HZ 0.04 0.06 0.03 -0.04 7.32 7.41 1ss3A12 THR 24 H -1.35 0.12 -0.05 -0.55 8.28 6.45 1ss3A12 THR 24 HA 0.15 0.10 0.22 -0.75 4.39 4.11 1ss3A12 THR 24 HB -0.54 -0.03 0.12 -0.04 4.32 3.83 1ss3A12 THR 24 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.06 1ss3A12 PHE 25 H 0.00 0.07 -0.14 -0.55 8.34 7.72 1ss3A12 PHE 25 HA -0.04 0.07 0.40 -0.75 4.62 4.30 1ss3A12 PHE 25 HB2 -0.08 -0.00 0.09 -0.04 3.15 3.11 1ss3A12 PHE 25 HB3 -0.11 0.01 0.09 -0.04 3.06 3.01 1ss3A12 PHE 25 HD2 -0.06 0.00 -0.08 -0.04 7.28 7.10 1ss3A12 PHE 25 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.27 1ss3A12 PHE 25 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 1ss3A12 CYS 26 H 0.09 0.50 -0.30 -0.55 8.50 8.24 1ss3A12 CYS 26 HA -0.32 0.03 0.42 -0.75 4.58 3.96 1ss3A12 CYS 26 HB2 -0.14 0.20 0.01 -0.04 2.97 3.00 1ss3A12 CYS 26 HB3 -0.46 -0.03 -0.10 -0.04 2.97 2.34 1ss3A12 GLU 27 H 0.15 0.48 -0.20 -0.55 8.60 8.48 1ss3A12 GLU 27 HA 0.01 0.02 0.50 -0.75 4.29 4.07 1ss3A12 GLU 27 HB2 0.22 0.03 0.19 -0.04 2.09 2.49 1ss3A12 GLU 27 HB3 0.21 -0.00 0.11 -0.04 1.99 2.26 1ss3A12 GLU 27 HG2 0.37 -0.01 -0.00 -0.04 2.34 2.65 1ss3A12 GLU 27 HG3 0.21 0.00 0.01 -0.04 2.34 2.52 1ss3A12 MET 28 H 0.00 0.63 0.03 -0.55 8.47 8.59 1ss3A12 MET 28 HA 0.05 0.00 0.21 -0.75 4.52 4.03 1ss3A12 MET 28 HB2 -0.06 0.09 0.11 -0.04 2.15 2.25 1ss3A12 MET 28 HB3 -0.04 -0.00 0.07 -0.04 2.03 2.02 1ss3A12 MET 28 HG2 0.05 -0.01 0.03 -0.04 2.63 2.66 1ss3A12 MET 28 HG3 0.05 -0.01 0.04 -0.04 2.56 2.60 1ss3A12 MET 28 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 1ss3A12 LYS 29 H -0.21 0.11 -1.22 -0.55 8.42 6.54 1ss3A12 LYS 29 HA -0.19 0.13 0.89 -0.75 4.32 4.38 1ss3A12 LYS 29 HB2 -0.71 0.19 0.06 -0.04 1.87 1.36 1ss3A12 LYS 29 HB3 -0.34 -0.01 0.16 -0.04 1.79 1.56 1ss3A12 LYS 29 HG2 -0.25 -0.01 -0.06 -0.04 1.46 1.10 1ss3A12 LYS 29 HG3 -0.19 -0.03 -0.06 -0.04 1.46 1.14 1ss3A12 LYS 29 HD2 -0.42 0.02 -0.04 -0.04 1.69 1.21 1ss3A12 LYS 29 HD3 -0.34 -0.03 -0.04 -0.04 1.68 1.22 1ss3A12 LYS 29 HE2 -0.11 0.01 0.02 -0.04 2.99 2.87 1ss3A12 LYS 29 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.85 1ss3A12 CYS 30 H -0.25 0.86 0.25 -0.55 8.50 8.82 1ss3A12 CYS 30 HA -0.21 -0.03 0.42 -0.75 4.58 4.00 1ss3A12 CYS 30 HB2 -0.54 0.13 0.19 -0.04 2.97 2.72 1ss3A12 CYS 30 HB3 -0.54 -0.04 0.08 -0.04 2.97 2.42 1ss3A12 ASP 31 H -0.20 0.44 -0.42 -0.55 8.40 7.67 1ss3A12 ASP 31 HA 0.35 0.00 0.40 -0.75 4.63 4.62 1ss3A12 ASP 31 HB2 0.23 0.19 0.01 -0.04 2.71 3.09 1ss3A12 ASP 31 HB3 0.12 0.05 -0.04 -0.04 2.70 2.78 1ss3A12 THR 32 H -0.00 0.24 -0.21 -0.55 8.28 7.76 1ss3A12 THR 32 HA 0.07 0.05 0.36 -0.75 4.39 4.11 1ss3A12 THR 32 HB -0.03 0.10 0.15 -0.04 4.32 4.51 1ss3A12 THR 32 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1ss3A12 ASP 33 H -0.07 0.34 -0.35 -0.55 8.40 7.77 1ss3A12 ASP 33 HA -0.05 0.01 0.43 -0.75 4.63 4.27 1ss3A12 ASP 33 HB2 -0.11 -0.01 -0.03 -0.04 2.71 2.52 1ss3A12 ASP 33 HB3 -0.14 0.04 0.19 -0.04 2.70 2.75 1ss3A12 CYS 34 H -0.13 0.41 -0.06 -0.55 8.50 8.17 1ss3A12 CYS 34 HA -0.07 0.05 0.49 -0.75 4.58 4.30 1ss3A12 CYS 34 HB2 -0.35 0.11 0.15 -0.04 2.97 2.84 1ss3A12 CYS 34 HB3 -0.29 -0.08 0.19 -0.04 2.97 2.75 1ss3A12 SER 35 H 0.02 0.70 -0.01 -0.55 8.46 8.62 1ss3A12 SER 35 HA 0.18 -0.12 0.49 -0.75 4.49 4.29 1ss3A12 SER 35 HB2 0.31 0.25 -0.31 -0.04 3.95 4.15 1ss3A12 SER 35 HB3 0.13 0.09 -0.07 -0.04 3.93 4.03 1ss3A12 VAL 36 H 0.08 0.01 0.13 -0.55 8.24 7.91 1ss3A12 VAL 36 HA 0.03 0.17 0.63 -0.75 4.13 4.20 1ss3A12 VAL 36 HB 0.03 0.01 0.06 -0.04 2.12 2.18 1ss3A12 VAL 36 HG13 0.02 0.05 0.12 -0.04 0.97 1.12 1ss3A12 VAL 36 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 1ss3A12 LYS 37 H 0.02 0.21 0.19 -0.55 8.42 8.29 1ss3A12 LYS 37 HA 0.02 0.03 0.34 -0.75 4.32 3.96 1ss3A12 LYS 37 HB2 0.02 0.21 -0.39 -0.04 1.87 1.67 1ss3A12 LYS 37 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1ss3A12 LYS 37 HG2 0.01 -0.09 0.16 -0.04 1.46 1.50 1ss3A12 LYS 37 HG3 0.02 0.14 0.16 -0.04 1.46 1.74 1ss3A12 LYS 37 HD2 0.01 0.08 0.03 -0.04 1.69 1.77 1ss3A12 LYS 37 HD3 0.01 -0.09 0.07 -0.04 1.68 1.63 1ss3A12 LYS 37 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1ss3A12 LYS 37 HE3 0.02 0.06 0.03 -0.04 2.99 3.06 1ss3A12 ASP 38 H 0.01 0.16 0.17 -0.55 8.40 8.19 1ss3A12 ASP 38 HA 0.01 0.14 0.73 -0.75 4.63 4.76 1ss3A12 ASP 38 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 1ss3A12 ASP 38 HB3 0.01 -0.00 -0.06 -0.04 2.70 2.61 1ss3A12 VAL 39 H 0.01 0.15 -0.03 -0.55 8.24 7.82 1ss3A12 VAL 39 HA 0.01 0.17 0.76 -0.75 4.13 4.32 1ss3A12 VAL 39 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 1ss3A12 VAL 39 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 1ss3A12 VAL 39 HG23 0.01 0.03 -0.28 -0.04 0.95 0.66 1ss3A12 LYS 40 H 0.01 0.13 -0.05 -0.55 8.42 7.95 1ss3A12 LYS 40 HA 0.01 -0.05 0.48 -0.75 4.32 4.00 1ss3A12 LYS 40 HB2 0.01 0.01 0.11 -0.04 1.87 1.95 1ss3A12 LYS 40 HB3 0.01 0.11 0.03 -0.04 1.79 1.90 1ss3A12 LYS 40 HG2 0.01 -0.08 0.04 -0.04 1.46 1.38 1ss3A12 LYS 40 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1ss3A12 LYS 40 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1ss3A12 LYS 40 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 1ss3A12 LYS 40 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1ss3A12 LYS 40 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ss3A12 GLU 41 H 0.01 0.01 0.18 -0.55 8.60 8.25 1ss3A12 GLU 41 HA 0.01 0.14 0.43 -0.75 4.29 4.11 1ss3A12 GLU 41 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 1ss3A12 GLU 41 HB3 0.01 0.02 0.13 -0.04 1.99 2.10 1ss3A12 GLU 41 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1ss3A12 GLU 41 HG3 0.01 -0.02 -0.42 -0.04 2.34 1.86 1ss3A12 LYS 42 H 0.01 0.13 0.12 -0.55 8.42 8.12 1ss3A12 LYS 42 HA 0.01 0.10 0.74 -0.75 4.32 4.42 1ss3A12 LYS 42 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 1ss3A12 LYS 42 HB3 0.01 -0.04 0.20 -0.04 1.79 1.92 1ss3A12 LYS 42 HG2 0.01 0.04 0.02 -0.04 1.46 1.48 1ss3A12 LYS 42 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 1ss3A12 LYS 42 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 1ss3A12 LYS 42 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 1ss3A12 LYS 42 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1ss3A12 LYS 42 HE3 0.01 0.12 -0.05 -0.04 2.99 3.03 1ss3A12 LEU 43 H 0.01 0.20 0.13 -0.55 8.37 8.16 1ss3A12 LEU 43 HA 0.01 -0.01 0.33 -0.75 4.35 3.92 1ss3A12 LEU 43 HB2 0.01 -0.00 0.12 -0.04 1.64 1.72 1ss3A12 LEU 43 HB3 0.01 0.05 -0.13 -0.04 1.64 1.53 1ss3A12 LEU 43 HG 0.01 -0.03 0.07 -0.04 1.64 1.64 1ss3A12 LEU 43 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1ss3A12 LEU 43 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1ss3A12 GLU 44 H 0.02 0.14 0.21 -0.55 8.60 8.43 1ss3A12 GLU 44 HA 0.02 0.22 0.88 -0.75 4.29 4.66 1ss3A12 GLU 44 HB2 0.02 0.08 -0.12 -0.04 2.09 2.02 1ss3A12 GLU 44 HB3 0.03 -0.04 0.02 -0.04 1.99 1.95 1ss3A12 GLU 44 HG2 0.05 -0.01 0.08 -0.04 2.34 2.42 1ss3A12 GLU 44 HG3 0.03 0.07 0.15 -0.04 2.34 2.55 1ss3A12 ASN 45 H 0.05 0.32 0.24 -0.55 8.53 8.60 1ss3A12 ASN 45 HA 0.06 0.05 0.38 -0.75 4.76 4.50 1ss3A12 ASN 45 HB2 0.03 0.01 -0.34 -0.04 2.88 2.54 1ss3A12 ASN 45 HB3 0.03 0.07 -0.09 -0.04 2.79 2.76 1ss3A12 ASN 45 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 1ss3A12 ASN 45 HD22 0.02 -0.04 0.05 -0.04 7.74 7.74 1ss3A12 TYR 46 H 0.15 0.15 0.17 -0.55 8.29 8.20 1ss3A12 TYR 46 HA 0.00 0.19 0.87 -0.75 4.56 4.87 1ss3A12 TYR 46 HB2 0.00 -0.04 -0.01 -0.04 3.06 2.97 1ss3A12 TYR 46 HB3 0.00 0.02 -0.01 -0.04 2.98 2.95 1ss3A12 TYR 46 HD2 0.00 -0.00 -0.02 -0.04 7.15 7.08 1ss3A12 TYR 46 HE2 0.00 -0.02 0.03 -0.04 6.85 6.82 1ss3A12 LYS 47 H -1.02 0.20 0.21 -0.55 8.42 7.26 1ss3A12 LYS 47 HA -0.08 0.18 0.86 -0.75 4.32 4.53 1ss3A12 LYS 47 HB2 -0.12 0.05 0.09 -0.04 1.87 1.85 1ss3A12 LYS 47 HB3 -0.13 0.00 -0.10 -0.04 1.79 1.52 1ss3A12 LYS 47 HG2 -0.25 -0.03 0.00 -0.04 1.46 1.14 1ss3A12 LYS 47 HG3 -0.52 -0.05 0.11 -0.04 1.46 0.96 1ss3A12 LYS 47 HD2 -0.13 0.10 -0.05 -0.04 1.69 1.57 1ss3A12 LYS 47 HD3 -0.12 -0.06 -0.02 -0.04 1.68 1.44 1ss3A12 LYS 47 HE2 -0.25 -0.09 0.01 -0.04 2.99 2.62 1ss3A12 LYS 47 HE3 -0.16 0.29 -0.01 -0.04 2.99 3.07 1ss3A12 PRO 48 HA 0.03 0.08 0.49 -0.51 4.44 4.53 1ss3A12 PRO 48 HB2 -0.00 0.13 0.16 -0.04 2.28 2.54 1ss3A12 PRO 48 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1ss3A12 PRO 48 HG2 -0.02 0.08 0.03 -0.04 2.03 2.08 1ss3A12 PRO 48 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1ss3A12 PRO 48 HD2 -0.05 0.10 0.16 -0.04 3.68 3.85 1ss3A12 PRO 48 HD3 -0.02 0.14 0.21 -0.04 3.65 3.94 1ss3A12 LYS 49 H 0.01 0.14 0.19 -0.55 8.42 8.20 1ss3A12 LYS 49 HA -0.02 0.23 0.83 -0.75 4.32 4.60 1ss3A12 LYS 49 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 1ss3A12 LYS 49 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1ss3A12 LYS 49 HG2 -0.01 -0.05 0.17 -0.04 1.46 1.53 1ss3A12 LYS 49 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 1ss3A12 LYS 49 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 1ss3A12 LYS 49 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1ss3A12 LYS 49 HE2 0.00 0.02 0.05 -0.04 2.99 3.02 1ss3A12 LYS 49 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1ss3A12 ASN 50 H -0.01 0.13 0.05 -0.55 8.53 8.15 1ss3A12 ASN 50 HA -0.01 0.11 0.20 -0.75 4.76 4.31 1ss3A12 ASN 50 HB2 -0.00 -0.01 0.10 -0.04 2.88 2.93 1ss3A12 ASN 50 HB3 -0.00 0.03 0.05 -0.04 2.79 2.83 1ss3A12 ASN 50 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 1ss3A12 ASN 50 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72