============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 6 0.840 -0.597 -9.874 -1.544 -99.200 -91.000 PHE 15 1.000 0.250 -5.377 -0.252 -99.200 -91.000 HIS 17 0.900 1.098 -3.007 9.235 -99.200 -91.000 HIS 20 0.900 5.790 1.627 3.431 -99.200 -91.000 HIS 30 0.900 -3.836 0.701 9.695 -99.200 -91.000 HIS 45 0.900 -5.753 -2.668 -9.321 -99.200 -91.000 HIS 53 0.900 3.367 3.935 -2.796 -99.200 -91.000 HIS 66 0.900 0.837 -4.887 -9.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm2A31 ALA 1 H -0.03 0.00 0.08 -0.55 8.40 7.91 1lm2A31 ALA 1 HA -0.11 0.06 0.05 -0.75 4.34 3.58 1lm2A31 ALA 1 HB3 -0.16 -0.01 -0.05 -0.04 1.41 1.14 1lm2A31 ASP 2 H -0.43 0.07 0.04 -0.55 8.40 7.54 1lm2A31 ASP 2 HA -0.10 -0.14 0.38 -0.75 4.63 4.02 1lm2A31 ASP 2 HB2 -0.08 0.12 -0.26 -0.04 2.71 2.45 1lm2A31 ASP 2 HB3 -0.05 0.09 0.24 -0.04 2.70 2.94 1lm2A31 VAL 3 H 0.07 -0.28 -0.27 -0.55 8.24 7.21 1lm2A31 VAL 3 HA 0.04 0.01 0.28 -0.75 4.13 3.70 1lm2A31 VAL 3 HB 0.02 0.06 -0.30 -0.04 2.12 1.85 1lm2A31 VAL 3 HG13 0.02 0.06 -0.01 -0.04 0.97 1.00 1lm2A31 VAL 3 HG23 0.02 -0.08 0.18 -0.04 0.95 1.03 1lm2A31 VAL 4 H 0.07 0.01 0.01 -0.55 8.24 7.78 1lm2A31 VAL 4 HA 0.02 0.30 0.92 -0.75 4.13 4.62 1lm2A31 VAL 4 HB -0.27 -0.12 -0.05 -0.04 2.12 1.64 1lm2A31 VAL 4 HG13 -0.15 -0.03 -0.27 -0.04 0.97 0.47 1lm2A31 VAL 4 HG23 -0.07 0.08 -0.13 -0.04 0.95 0.78 1lm2A31 THR 5 H 0.12 0.26 0.06 -0.55 8.28 8.17 1lm2A31 THR 5 HA 0.13 0.04 0.98 -0.75 4.39 4.79 1lm2A31 THR 5 HB 0.08 0.04 0.13 -0.04 4.32 4.52 1lm2A31 THR 5 HG23 0.08 0.02 -0.12 -0.04 1.22 1.15 1lm2A31 TYR 6 H 0.31 0.07 0.06 -0.55 8.29 8.19 1lm2A31 TYR 6 HA 0.08 0.16 0.66 -0.75 4.56 4.71 1lm2A31 TYR 6 HB2 0.23 -0.10 0.15 -0.04 3.06 3.29 1lm2A31 TYR 6 HB3 0.15 0.03 -0.05 -0.04 2.98 3.06 1lm2A31 TYR 6 HD2 0.18 -0.02 -0.23 -0.04 7.15 7.03 1lm2A31 TYR 6 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.71 1lm2A31 GLU 7 H 0.07 0.21 0.15 -0.55 8.60 8.48 1lm2A31 GLU 7 HA 0.09 0.24 1.08 -0.75 4.29 4.94 1lm2A31 GLU 7 HB2 0.03 -0.03 0.20 -0.04 2.09 2.25 1lm2A31 GLU 7 HB3 0.04 0.08 0.03 -0.04 1.99 2.09 1lm2A31 GLU 7 HG2 0.09 -0.10 -0.53 -0.04 2.34 1.76 1lm2A31 GLU 7 HG3 0.05 0.03 -0.01 -0.04 2.34 2.38 1lm2A31 ASN 8 H 0.07 0.56 0.24 -0.55 8.53 8.86 1lm2A31 ASN 8 HA 0.00 0.17 0.90 -0.75 4.76 5.07 1lm2A31 ASN 8 HB2 -0.01 -0.12 0.02 -0.04 2.88 2.74 1lm2A31 ASN 8 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.76 1lm2A31 ASN 8 HD21 0.18 -0.10 -0.19 -0.04 7.03 6.89 1lm2A31 ASN 8 HD22 0.25 -0.15 -0.21 -0.04 7.74 7.59 1lm2A31 LYS 9 H -0.01 0.09 0.13 -0.55 8.42 8.08 1lm2A31 LYS 9 HA -0.01 0.11 0.32 -0.75 4.32 3.99 1lm2A31 LYS 9 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.90 1lm2A31 LYS 9 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 1lm2A31 LYS 9 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 1lm2A31 LYS 9 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.46 1lm2A31 LYS 9 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1lm2A31 LYS 9 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1lm2A31 LYS 9 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1lm2A31 LYS 9 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1lm2A31 LYS 10 H -0.05 -0.05 -0.15 -0.55 8.42 7.62 1lm2A31 LYS 10 HA -0.06 0.04 0.33 -0.75 4.32 3.88 1lm2A31 LYS 10 HB2 -0.22 -0.13 0.01 -0.04 1.87 1.49 1lm2A31 LYS 10 HB3 -0.19 0.07 -0.06 -0.04 1.79 1.57 1lm2A31 LYS 10 HG2 -0.06 -0.05 0.04 -0.04 1.46 1.35 1lm2A31 LYS 10 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.31 1lm2A31 LYS 10 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1lm2A31 LYS 10 HD3 -0.08 0.05 -0.02 -0.04 1.68 1.59 1lm2A31 LYS 10 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 1lm2A31 LYS 10 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1lm2A31 GLY 11 H -0.07 -0.10 -0.27 -0.55 8.43 7.44 1lm2A31 GLY 11 HA2 0.01 0.16 0.44 -0.51 4.01 4.11 1lm2A31 GLY 11 HA3 0.01 0.13 0.31 -0.51 4.01 3.95 1lm2A31 ASN 12 H 0.11 0.23 0.27 -0.55 8.53 8.59 1lm2A31 ASN 12 HA 0.15 0.16 1.03 -0.75 4.76 5.35 1lm2A31 ASN 12 HB2 0.05 0.04 0.11 -0.04 2.88 3.03 1lm2A31 ASN 12 HB3 0.06 -0.07 0.00 -0.04 2.79 2.75 1lm2A31 ASN 12 HD21 0.08 -0.14 -0.05 -0.04 7.03 6.87 1lm2A31 ASN 12 HD22 0.08 -0.06 -0.23 -0.04 7.74 7.49 1lm2A31 VAL 13 H 0.14 0.12 0.22 -0.55 8.24 8.18 1lm2A31 VAL 13 HA -0.13 0.23 0.62 -0.75 4.13 4.09 1lm2A31 VAL 13 HB -0.26 -0.06 -0.10 -0.04 2.12 1.66 1lm2A31 VAL 13 HG13 0.15 0.00 -0.03 -0.04 0.97 1.05 1lm2A31 VAL 13 HG23 -0.44 0.01 0.02 -0.04 0.95 0.50 1lm2A31 THR 14 H 0.05 -0.07 0.18 -0.55 8.28 7.89 1lm2A31 THR 14 HA 0.07 -0.12 0.52 -0.75 4.39 4.10 1lm2A31 THR 14 HB -0.10 0.16 -0.14 -0.04 4.32 4.20 1lm2A31 THR 14 HG23 0.00 0.05 0.12 -0.04 1.22 1.35 1lm2A31 PHE 15 H 0.02 0.32 0.33 -0.55 8.34 8.45 1lm2A31 PHE 15 HA -0.14 0.17 0.58 -0.75 4.62 4.48 1lm2A31 PHE 15 HB2 -0.19 0.03 -0.00 -0.04 3.15 2.95 1lm2A31 PHE 15 HB3 -0.13 -0.14 -0.05 -0.04 3.06 2.69 1lm2A31 PHE 15 HD2 -0.33 -0.15 -0.28 -0.04 7.28 6.49 1lm2A31 PHE 15 HE2 -0.50 -0.06 -0.08 -0.04 7.38 6.70 1lm2A31 PHE 15 HZ -0.14 -0.08 -0.08 -0.04 7.32 6.98 1lm2A31 ASP 16 H -0.15 0.35 0.15 -0.55 8.40 8.20 1lm2A31 ASP 16 HA -0.10 0.13 1.09 -0.75 4.63 5.00 1lm2A31 ASP 16 HB2 -2.25 0.09 0.16 -0.04 2.71 0.67 1lm2A31 ASP 16 HB3 -0.46 -0.12 0.01 -0.04 2.70 2.09 1lm2A31 HIS 17 H 0.08 0.04 0.17 -0.55 8.41 8.16 1lm2A31 HIS 17 HA 0.06 0.38 1.04 -0.75 4.63 5.36 1lm2A31 HIS 17 HB2 0.02 0.21 -0.09 -0.04 3.26 3.36 1lm2A31 HIS 17 HB3 0.01 -0.26 0.18 -0.04 3.20 3.08 1lm2A31 HIS 17 HD2 0.05 0.05 -0.66 -0.04 6.97 6.36 1lm2A31 HIS 17 HE1 0.07 0.08 -0.04 -0.04 7.75 7.82 1lm2A31 LYS 18 H 0.16 0.04 0.19 -0.55 8.42 8.26 1lm2A31 LYS 18 HA 0.20 0.18 0.47 -0.75 4.32 4.41 1lm2A31 LYS 18 HB2 0.04 -0.09 0.15 -0.04 1.87 1.94 1lm2A31 LYS 18 HB3 0.06 0.10 0.01 -0.04 1.79 1.92 1lm2A31 LYS 18 HG2 0.05 0.08 0.00 -0.04 1.46 1.55 1lm2A31 LYS 18 HG3 0.07 -0.00 0.06 -0.04 1.46 1.55 1lm2A31 LYS 18 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1lm2A31 LYS 18 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1lm2A31 LYS 18 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1lm2A31 LYS 18 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1lm2A31 ALA 19 H 0.08 -0.08 -0.08 -0.55 8.40 7.78 1lm2A31 ALA 19 HA 0.08 0.22 0.44 -0.75 4.34 4.32 1lm2A31 ALA 19 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 1lm2A31 HIS 20 H 0.17 -0.16 -0.52 -0.55 8.41 7.36 1lm2A31 HIS 20 HA 0.01 0.16 0.41 -0.75 4.63 4.46 1lm2A31 HIS 20 HB2 0.01 -0.02 -0.26 -0.04 3.26 2.95 1lm2A31 HIS 20 HB3 -0.02 0.00 -0.04 -0.04 3.20 3.10 1lm2A31 HIS 20 HD2 -0.01 0.05 0.07 -0.04 6.97 7.04 1lm2A31 HIS 20 HE1 0.05 0.06 -0.02 -0.04 7.75 7.79 1lm2A31 ALA 21 H 0.11 0.88 -0.02 -0.55 8.40 8.82 1lm2A31 ALA 21 HA 0.02 -0.28 0.30 -0.75 4.34 3.63 1lm2A31 ALA 21 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1lm2A31 GLU 22 H 0.07 0.17 -0.80 -0.55 8.60 7.49 1lm2A31 GLU 22 HA 0.03 -0.00 0.27 -0.75 4.29 3.83 1lm2A31 GLU 22 HB2 0.04 0.18 0.09 -0.04 2.09 2.36 1lm2A31 GLU 22 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 1lm2A31 GLU 22 HG2 0.05 -0.02 0.08 -0.04 2.34 2.41 1lm2A31 GLU 22 HG3 0.06 -0.10 0.22 -0.04 2.34 2.48 1lm2A31 LYS 23 H 0.02 0.24 -0.12 -0.55 8.42 8.01 1lm2A31 LYS 23 HA -0.01 0.10 0.69 -0.75 4.32 4.34 1lm2A31 LYS 23 HB2 -0.04 -0.03 0.20 -0.04 1.87 1.95 1lm2A31 LYS 23 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 1lm2A31 LYS 23 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1lm2A31 LYS 23 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1lm2A31 LYS 23 HD2 -0.02 0.06 0.08 -0.04 1.69 1.77 1lm2A31 LYS 23 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1lm2A31 LYS 23 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1lm2A31 LYS 23 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1lm2A31 LEU 24 H -0.04 0.64 0.06 -0.55 8.37 8.49 1lm2A31 LEU 24 HA -0.05 0.08 0.35 -0.75 4.35 3.99 1lm2A31 LEU 24 HB2 -0.02 -0.10 -0.11 -0.04 1.64 1.38 1lm2A31 LEU 24 HB3 -0.03 -0.18 0.09 -0.04 1.64 1.47 1lm2A31 LEU 24 HG -0.11 0.08 -0.02 -0.04 1.64 1.55 1lm2A31 LEU 24 HD13 -0.27 -0.05 0.00 -0.04 0.93 0.57 1lm2A31 LEU 24 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 1lm2A31 GLY 25 H -0.00 -0.29 0.11 -0.55 8.43 7.70 1lm2A31 GLY 25 HA2 0.01 0.21 0.28 -0.51 4.01 3.99 1lm2A31 GLY 25 HA3 0.00 0.21 0.59 -0.51 4.01 4.30 1lm2A31 CYS 26 H 0.01 0.03 0.15 -0.55 8.50 8.15 1lm2A31 CYS 26 HA 0.11 -0.00 0.43 -0.75 4.58 4.37 1lm2A31 CYS 26 HB2 0.04 0.11 0.18 -0.04 2.97 3.26 1lm2A31 CYS 26 HB3 0.05 -0.03 0.03 -0.04 2.97 2.98 1lm2A31 ASP 27 H 0.03 0.91 0.25 -0.55 8.40 9.04 1lm2A31 ASP 27 HA 0.04 0.06 0.06 -0.75 4.63 4.04 1lm2A31 ASP 27 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 1lm2A31 ASP 27 HB3 0.01 0.00 0.10 -0.04 2.70 2.78 1lm2A31 ALA 28 H -0.00 -0.23 -1.08 -0.55 8.40 6.54 1lm2A31 ALA 28 HA -0.03 0.11 0.31 -0.75 4.34 3.97 1lm2A31 ALA 28 HB3 -0.05 -0.04 -0.04 -0.04 1.41 1.24 1lm2A31 CYS 29 H -0.04 0.22 0.02 -0.55 8.50 8.14 1lm2A31 CYS 29 HA -0.14 0.22 0.83 -0.75 4.58 4.75 1lm2A31 CYS 29 HB2 -0.31 -0.15 0.17 -0.04 2.97 2.63 1lm2A31 CYS 29 HB3 -0.40 0.00 0.03 -0.04 2.97 2.56 1lm2A31 HIS 30 H 0.03 0.32 0.07 -0.55 8.41 8.28 1lm2A31 HIS 30 HA -0.01 0.24 0.67 -0.75 4.63 4.78 1lm2A31 HIS 30 HB2 -0.00 -0.05 -0.18 -0.04 3.26 2.98 1lm2A31 HIS 30 HB3 0.00 -0.05 -0.06 -0.04 3.20 3.05 1lm2A31 HIS 30 HD2 0.02 0.03 -0.08 -0.04 6.97 6.90 1lm2A31 HIS 30 HE1 -0.09 -0.05 -0.03 -0.04 7.75 7.54 1lm2A31 GLU 31 H 0.12 0.05 -0.16 -0.55 8.60 8.06 1lm2A31 GLU 31 HA 0.04 -0.04 0.34 -0.75 4.29 3.88 1lm2A31 GLU 31 HB2 0.02 0.45 0.14 -0.04 2.09 2.65 1lm2A31 GLU 31 HB3 0.02 -0.03 -0.12 -0.04 1.99 1.83 1lm2A31 GLU 31 HG2 0.02 -0.04 -0.29 -0.04 2.34 1.98 1lm2A31 GLU 31 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1lm2A31 GLY 32 H 0.02 0.16 -0.02 -0.55 8.43 8.05 1lm2A31 GLY 32 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1lm2A31 GLY 32 HA3 0.02 0.24 0.85 -0.51 4.01 4.61 1lm2A31 THR 33 H 0.03 0.23 -0.34 -0.55 8.28 7.65 1lm2A31 THR 33 HA -0.01 0.12 0.52 -0.75 4.39 4.26 1lm2A31 THR 33 HB 0.01 -0.04 -0.10 -0.04 4.32 4.15 1lm2A31 THR 33 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.08 1lm2A31 PRO 34 HA -0.06 0.04 0.53 -0.51 4.44 4.44 1lm2A31 PRO 34 HB2 -0.35 0.05 -0.08 -0.04 2.28 1.85 1lm2A31 PRO 34 HB3 -0.95 -0.04 0.02 -0.04 2.02 1.01 1lm2A31 PRO 34 HG2 -0.12 0.08 0.04 -0.04 2.03 1.99 1lm2A31 PRO 34 HG3 -0.17 0.01 0.00 -0.04 2.03 1.83 1lm2A31 PRO 34 HD2 -0.05 0.17 0.17 -0.04 3.68 3.93 1lm2A31 PRO 34 HD3 -0.05 0.10 0.03 -0.04 3.65 3.69 1lm2A31 ALA 35 H 0.04 -0.02 0.16 -0.55 8.40 8.03 1lm2A31 ALA 35 HA -0.01 0.17 0.73 -0.75 4.34 4.48 1lm2A31 ALA 35 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1lm2A31 LYS 36 H 0.09 0.25 0.22 -0.55 8.42 8.42 1lm2A31 LYS 36 HA 0.09 0.01 0.42 -0.75 4.32 4.08 1lm2A31 LYS 36 HB2 0.03 -0.10 0.17 -0.04 1.87 1.93 1lm2A31 LYS 36 HB3 0.03 0.31 -0.18 -0.04 1.79 1.90 1lm2A31 LYS 36 HG2 0.02 0.06 -0.14 -0.04 1.46 1.36 1lm2A31 LYS 36 HG3 0.04 0.02 -0.15 -0.04 1.46 1.34 1lm2A31 LYS 36 HD2 0.02 0.08 -0.20 -0.04 1.69 1.55 1lm2A31 LYS 36 HD3 0.03 -0.26 -0.20 -0.04 1.68 1.21 1lm2A31 LYS 36 HE2 0.01 -0.07 0.00 -0.04 2.99 2.90 1lm2A31 LYS 36 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1lm2A31 ILE 37 H 0.07 0.04 0.15 -0.55 8.25 7.96 1lm2A31 ILE 37 HA 0.04 0.29 0.91 -0.75 4.18 4.67 1lm2A31 ILE 37 HB 0.04 -0.10 -0.01 -0.04 1.89 1.78 1lm2A31 ILE 37 HG12 -0.09 0.16 -0.06 -0.04 1.49 1.47 1lm2A31 ILE 37 HG13 0.08 -0.16 -0.33 -0.04 1.21 0.76 1lm2A31 ILE 37 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 1lm2A31 ILE 37 HD13 -0.29 0.01 -0.10 -0.04 0.88 0.46 1lm2A31 ALA 38 H 0.03 -0.11 0.05 -0.55 8.40 7.82 1lm2A31 ALA 38 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 1lm2A31 ALA 38 HB3 0.02 0.03 -0.09 -0.04 1.41 1.33 1lm2A31 ILE 39 H 0.01 0.12 0.08 -0.55 8.25 7.90 1lm2A31 ILE 39 HA 0.07 0.17 0.91 -0.75 4.18 4.57 1lm2A31 ILE 39 HB -0.09 -0.03 0.08 -0.04 1.89 1.82 1lm2A31 ILE 39 HG12 0.02 -0.10 -0.41 -0.04 1.49 0.96 1lm2A31 ILE 39 HG13 -0.01 0.00 -0.10 -0.04 1.21 1.06 1lm2A31 ILE 39 HG23 0.23 0.01 -0.14 -0.04 0.93 1.00 1lm2A31 ILE 39 HD13 0.16 0.02 -0.11 -0.04 0.88 0.91 1lm2A31 ASP 40 H 0.07 0.06 0.25 -0.55 8.40 8.23 1lm2A31 ASP 40 HA 0.08 0.08 0.40 -0.75 4.63 4.43 1lm2A31 ASP 40 HB2 0.03 0.11 -0.40 -0.04 2.71 2.41 1lm2A31 ASP 40 HB3 0.02 0.08 -0.11 -0.04 2.70 2.65 1lm2A31 LYS 41 H -0.01 0.17 0.13 -0.55 8.42 8.15 1lm2A31 LYS 41 HA -0.22 -0.00 0.35 -0.75 4.32 3.70 1lm2A31 LYS 41 HB2 -0.04 0.00 0.17 -0.04 1.87 1.96 1lm2A31 LYS 41 HB3 -0.02 0.08 0.00 -0.04 1.79 1.81 1lm2A31 LYS 41 HG2 -0.04 0.05 0.05 -0.04 1.46 1.47 1lm2A31 LYS 41 HG3 -0.26 -0.03 0.08 -0.04 1.46 1.20 1lm2A31 LYS 41 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1lm2A31 LYS 41 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1lm2A31 LYS 41 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1lm2A31 LYS 41 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1lm2A31 LYS 42 H -0.03 0.14 0.11 -0.55 8.42 8.08 1lm2A31 LYS 42 HA 0.09 0.08 0.40 -0.75 4.32 4.13 1lm2A31 LYS 42 HB2 0.03 -0.05 -0.34 -0.04 1.87 1.46 1lm2A31 LYS 42 HB3 0.03 0.09 0.40 -0.04 1.79 2.27 1lm2A31 LYS 42 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 1lm2A31 LYS 42 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 1lm2A31 LYS 42 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1lm2A31 LYS 42 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 1lm2A31 LYS 42 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1lm2A31 LYS 42 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1lm2A31 SER 43 H 0.03 0.54 -0.33 -0.55 8.46 8.15 1lm2A31 SER 43 HA 0.04 0.12 0.54 -0.75 4.49 4.45 1lm2A31 SER 43 HB2 0.03 0.05 0.19 -0.04 3.95 4.17 1lm2A31 SER 43 HB3 0.04 0.11 0.16 -0.04 3.93 4.20 1lm2A31 ALA 44 H 0.05 0.38 0.20 -0.55 8.40 8.49 1lm2A31 ALA 44 HA 0.09 0.01 0.43 -0.75 4.34 4.11 1lm2A31 ALA 44 HB3 0.11 -0.02 0.01 -0.04 1.41 1.46 1lm2A31 HIS 45 H 0.12 -0.02 -1.09 -0.55 8.41 6.87 1lm2A31 HIS 45 HA 0.02 0.12 0.60 -0.75 4.63 4.61 1lm2A31 HIS 45 HB2 0.04 -0.30 0.01 -0.04 3.26 2.97 1lm2A31 HIS 45 HB3 0.03 0.12 0.13 -0.04 3.20 3.44 1lm2A31 HIS 45 HD2 0.03 0.08 -0.13 -0.04 6.97 6.90 1lm2A31 HIS 45 HE1 0.09 0.02 0.01 -0.04 7.75 7.82 1lm2A31 LYS 46 H 0.09 0.69 -0.30 -0.55 8.42 8.35 1lm2A31 LYS 46 HA 0.04 0.21 0.92 -0.75 4.32 4.74 1lm2A31 LYS 46 HB2 0.05 0.06 0.28 -0.04 1.87 2.22 1lm2A31 LYS 46 HB3 0.03 -0.23 0.27 -0.04 1.79 1.83 1lm2A31 LYS 46 HG2 0.03 -0.02 0.09 -0.04 1.46 1.52 1lm2A31 LYS 46 HG3 0.07 0.03 -0.27 -0.04 1.46 1.25 1lm2A31 LYS 46 HD2 0.05 0.10 -0.01 -0.04 1.69 1.78 1lm2A31 LYS 46 HD3 0.03 -0.08 0.05 -0.04 1.68 1.65 1lm2A31 LYS 46 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1lm2A31 LYS 46 HE3 0.03 0.01 0.03 -0.04 2.99 3.03 1lm2A31 ASP 47 H 0.02 0.08 0.15 -0.55 8.40 8.10 1lm2A31 ASP 47 HA -0.00 0.19 0.26 -0.75 4.63 4.32 1lm2A31 ASP 47 HB2 0.00 -0.08 0.05 -0.04 2.71 2.65 1lm2A31 ASP 47 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 1lm2A31 ALA 48 H 0.02 -0.05 -0.67 -0.55 8.40 7.15 1lm2A31 ALA 48 HA 0.00 0.01 0.25 -0.75 4.34 3.85 1lm2A31 ALA 48 HB3 0.05 -0.03 -0.16 -0.04 1.41 1.22 1lm2A31 CYS 49 H 0.06 0.04 0.06 -0.55 8.50 8.10 1lm2A31 CYS 49 HA 0.03 0.10 0.81 -0.75 4.58 4.77 1lm2A31 CYS 49 HB2 0.11 -0.19 0.12 -0.04 2.97 2.96 1lm2A31 CYS 49 HB3 0.05 0.26 0.26 -0.04 2.97 3.49 1lm2A31 LYS 50 H 0.05 0.41 0.13 -0.55 8.42 8.46 1lm2A31 LYS 50 HA 0.03 -0.06 0.38 -0.75 4.32 3.92 1lm2A31 LYS 50 HB2 0.02 -0.09 0.06 -0.04 1.87 1.81 1lm2A31 LYS 50 HB3 0.05 -0.01 -0.12 -0.04 1.79 1.67 1lm2A31 LYS 50 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.35 1lm2A31 LYS 50 HG3 0.01 -0.05 -0.21 -0.04 1.46 1.17 1lm2A31 LYS 50 HD2 0.00 0.07 -0.64 -0.04 1.69 1.08 1lm2A31 LYS 50 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 1lm2A31 LYS 50 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1lm2A31 LYS 50 HE3 -0.00 -0.06 -0.15 -0.04 2.99 2.73 1lm2A31 THR 51 H -0.01 0.15 0.27 -0.55 8.28 8.13 1lm2A31 THR 51 HA -0.02 -0.02 0.38 -0.75 4.39 3.97 1lm2A31 THR 51 HB -0.02 0.20 -0.28 -0.04 4.32 4.18 1lm2A31 THR 51 HG23 -0.07 0.06 -0.07 -0.04 1.22 1.11 1lm2A31 CYS 52 H -0.16 0.33 0.20 -0.55 8.50 8.31 1lm2A31 CYS 52 HA -0.16 0.13 0.46 -0.75 4.58 4.25 1lm2A31 CYS 52 HB2 -0.26 0.12 0.14 -0.04 2.97 2.94 1lm2A31 CYS 52 HB3 -0.84 0.01 0.05 -0.04 2.97 2.15 1lm2A31 HIS 53 H -0.20 0.10 0.05 -0.55 8.41 7.81 1lm2A31 HIS 53 HA -0.03 0.03 0.30 -0.75 4.63 4.18 1lm2A31 HIS 53 HB2 -0.03 0.32 0.29 -0.04 3.26 3.80 1lm2A31 HIS 53 HB3 -0.02 -0.09 0.00 -0.04 3.20 3.05 1lm2A31 HIS 53 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 1lm2A31 HIS 53 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.57 1lm2A31 LYS 54 H 0.03 0.58 -0.86 -0.55 8.42 7.62 1lm2A31 LYS 54 HA 0.02 0.15 0.50 -0.75 4.32 4.24 1lm2A31 LYS 54 HB2 0.01 -0.05 0.05 -0.04 1.87 1.83 1lm2A31 LYS 54 HB3 0.02 -0.06 -0.12 -0.04 1.79 1.59 1lm2A31 LYS 54 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.29 1lm2A31 LYS 54 HG3 -0.01 0.24 -0.09 -0.04 1.46 1.56 1lm2A31 LYS 54 HD2 -0.01 0.01 0.07 -0.04 1.69 1.71 1lm2A31 LYS 54 HD3 -0.00 -0.10 -0.01 -0.04 1.68 1.53 1lm2A31 LYS 54 HE2 -0.00 -0.07 -0.10 -0.04 2.99 2.78 1lm2A31 LYS 54 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.83 1lm2A31 SER 55 H 0.00 0.29 -0.35 -0.55 8.46 7.85 1lm2A31 SER 55 HA -0.01 0.10 0.38 -0.75 4.49 4.21 1lm2A31 SER 55 HB2 -0.03 0.26 -0.25 -0.04 3.95 3.89 1lm2A31 SER 55 HB3 -0.04 -0.15 -0.15 -0.04 3.93 3.55 1lm2A31 ASN 56 H -0.01 -0.01 -0.00 -0.55 8.53 7.96 1lm2A31 ASN 56 HA -0.01 0.24 0.90 -0.75 4.76 5.13 1lm2A31 ASN 56 HB2 -0.03 -0.04 0.07 -0.04 2.88 2.83 1lm2A31 ASN 56 HB3 -0.02 0.01 0.14 -0.04 2.79 2.89 1lm2A31 ASN 56 HD21 -0.01 0.02 -0.11 -0.04 7.03 6.89 1lm2A31 ASN 56 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1lm2A31 ASN 57 H 0.02 0.08 0.14 -0.55 8.53 8.22 1lm2A31 ASN 57 HA 0.01 0.04 0.46 -0.75 4.76 4.52 1lm2A31 ASN 57 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 1lm2A31 ASN 57 HB3 0.00 0.23 0.02 -0.04 2.79 2.99 1lm2A31 ASN 57 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1lm2A31 ASN 57 HD22 0.00 -0.03 0.00 -0.04 7.74 7.68 1lm2A31 GLY 58 H 0.02 0.16 0.14 -0.55 8.43 8.19 1lm2A31 GLY 58 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 1lm2A31 GLY 58 HA3 0.05 0.12 0.71 -0.51 4.01 4.37 1lm2A31 PRO 59 HA -0.01 0.06 0.46 -0.51 4.44 4.44 1lm2A31 PRO 59 HB2 -0.03 -0.19 -0.57 -0.04 2.28 1.46 1lm2A31 PRO 59 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 1lm2A31 PRO 59 HG2 -0.08 0.24 0.23 -0.04 2.03 2.38 1lm2A31 PRO 59 HG3 -0.04 -0.00 0.08 -0.04 2.03 2.03 1lm2A31 PRO 59 HD2 -0.12 0.22 0.25 -0.04 3.68 3.99 1lm2A31 PRO 59 HD3 -0.04 0.07 0.20 -0.04 3.65 3.83 1lm2A31 THR 60 H -0.01 -0.13 0.04 -0.55 8.28 7.64 1lm2A31 THR 60 HA -0.00 0.04 0.32 -0.75 4.39 3.99 1lm2A31 THR 60 HB 0.04 0.28 -0.42 -0.04 4.32 4.17 1lm2A31 THR 60 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1lm2A31 LYS 61 H -0.01 0.09 0.11 -0.55 8.42 8.06 1lm2A31 LYS 61 HA -0.01 0.14 0.36 -0.75 4.32 4.05 1lm2A31 LYS 61 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 1lm2A31 LYS 61 HB3 -0.01 0.01 0.15 -0.04 1.79 1.91 1lm2A31 LYS 61 HG2 -0.01 -0.34 0.04 -0.04 1.46 1.12 1lm2A31 LYS 61 HG3 -0.01 0.09 -0.26 -0.04 1.46 1.24 1lm2A31 LYS 61 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 1lm2A31 LYS 61 HD3 -0.00 0.06 0.01 -0.04 1.68 1.71 1lm2A31 LYS 61 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1lm2A31 LYS 61 HE3 -0.00 -0.09 0.01 -0.04 2.99 2.86 1lm2A31 CYS 62 H -0.01 -0.20 -0.40 -0.55 8.50 7.35 1lm2A31 CYS 62 HA -0.01 0.23 0.55 -0.75 4.58 4.60 1lm2A31 CYS 62 HB2 -0.00 0.05 -0.33 -0.04 2.97 2.64 1lm2A31 CYS 62 HB3 0.01 -0.03 -0.03 -0.04 2.97 2.88 1lm2A31 GLY 63 H 0.00 0.09 0.02 -0.55 8.43 7.99 1lm2A31 GLY 63 HA2 0.03 0.29 0.54 -0.51 4.01 4.36 1lm2A31 GLY 63 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 1lm2A31 GLY 64 H -0.03 0.32 -0.89 -0.55 8.43 7.28 1lm2A31 GLY 64 HA2 -0.08 -0.02 0.03 -0.51 4.01 3.43 1lm2A31 GLY 64 HA3 -0.06 0.10 -0.16 -0.51 4.01 3.39 1lm2A31 CYS 65 H -0.12 -0.06 -0.07 -0.55 8.50 7.71 1lm2A31 CYS 65 HA -0.20 0.25 0.84 -0.75 4.58 4.72 1lm2A31 CYS 65 HB2 -0.34 -0.10 0.04 -0.04 2.97 2.53 1lm2A31 CYS 65 HB3 -0.27 0.18 0.10 -0.04 2.97 2.95 1lm2A31 HIS 66 H -0.19 -0.02 0.10 -0.55 8.41 7.76 1lm2A31 HIS 66 HA -0.01 0.18 0.31 -0.75 4.63 4.36 1lm2A31 HIS 66 HB2 0.00 0.04 0.11 -0.04 3.26 3.38 1lm2A31 HIS 66 HB3 0.01 0.09 -0.14 -0.04 3.20 3.12 1lm2A31 HIS 66 HD2 0.07 0.08 0.01 -0.04 6.97 7.08 1lm2A31 HIS 66 HE1 0.08 -0.06 -0.14 -0.04 7.75 7.59 1lm2A31 ILE 67 H 0.09 0.20 0.38 -0.55 8.25 8.37 1lm2A31 ILE 67 HA 0.02 0.12 0.93 -0.75 4.18 4.49 1lm2A31 ILE 67 HB 0.02 -0.01 0.20 -0.04 1.89 2.06 1lm2A31 ILE 67 HG12 -0.02 0.38 -0.19 -0.04 1.49 1.61 1lm2A31 ILE 67 HG13 -0.02 -0.07 -0.04 -0.04 1.21 1.04 1lm2A31 ILE 67 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 1lm2A31 ILE 67 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1lm2A31 LYS 68 H 0.02 0.13 0.03 -0.55 8.42 8.04 1lm2A31 LYS 68 HA 0.01 0.04 0.18 -0.75 4.32 3.79 1lm2A31 LYS 68 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 1lm2A31 LYS 68 HB3 0.01 0.10 -0.12 -0.04 1.79 1.74 1lm2A31 LYS 68 HG2 0.00 0.05 0.08 -0.04 1.46 1.56 1lm2A31 LYS 68 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1lm2A31 LYS 68 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 1lm2A31 LYS 68 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1lm2A31 LYS 68 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1lm2A31 LYS 68 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96