============================================================================= 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 -1.133 -9.594 0.135 -99.200 -91.000 PHE 15 1.000 0.493 -3.667 2.104 -99.200 -91.000 HIS 17 0.900 1.578 -3.769 9.179 -99.200 -91.000 HIS 20 0.900 4.527 1.630 2.652 -99.200 -91.000 HIS 30 0.900 -3.809 -0.197 9.161 -99.200 -91.000 HIS 45 0.900 -4.896 -1.901 -9.272 -99.200 -91.000 HIS 53 0.900 2.417 4.848 -2.777 -99.200 -91.000 HIS 66 0.900 0.808 -5.184 -9.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm2A11 ALA 1 H -0.24 0.00 0.04 -0.55 8.40 7.66 1lm2A11 ALA 1 HA -0.13 0.04 0.13 -0.75 4.34 3.62 1lm2A11 ALA 1 HB3 -0.39 -0.05 -0.08 -0.04 1.41 0.85 1lm2A11 ASP 2 H -0.03 -0.03 0.01 -0.55 8.40 7.81 1lm2A11 ASP 2 HA 0.14 -0.21 0.39 -0.75 4.63 4.19 1lm2A11 ASP 2 HB2 0.01 0.27 0.39 -0.04 2.71 3.33 1lm2A11 ASP 2 HB3 0.04 -0.05 0.12 -0.04 2.70 2.77 1lm2A11 VAL 3 H 0.19 -0.24 0.13 -0.55 8.24 7.76 1lm2A11 VAL 3 HA 0.12 -0.11 0.24 -0.75 4.13 3.63 1lm2A11 VAL 3 HB 0.02 0.35 0.21 -0.04 2.12 2.66 1lm2A11 VAL 3 HG13 0.01 0.08 0.04 -0.04 0.97 1.06 1lm2A11 VAL 3 HG23 0.05 -0.08 0.03 -0.04 0.95 0.91 1lm2A11 VAL 4 H 0.10 -0.11 -0.18 -0.55 8.24 7.50 1lm2A11 VAL 4 HA -0.16 0.23 0.38 -0.75 4.13 3.83 1lm2A11 VAL 4 HB -0.31 -0.04 -0.03 -0.04 2.12 1.71 1lm2A11 VAL 4 HG13 -0.71 0.03 -0.04 -0.04 0.97 0.21 1lm2A11 VAL 4 HG23 -0.32 -0.03 -0.11 -0.04 0.95 0.45 1lm2A11 THR 5 H -0.33 0.23 0.06 -0.55 8.28 7.69 1lm2A11 THR 5 HA -0.07 0.03 0.72 -0.75 4.39 4.32 1lm2A11 THR 5 HB -0.08 0.03 0.08 -0.04 4.32 4.30 1lm2A11 THR 5 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 1lm2A11 TYR 6 H 0.07 0.17 -0.16 -0.55 8.29 7.82 1lm2A11 TYR 6 HA 0.01 0.24 0.90 -0.75 4.56 4.95 1lm2A11 TYR 6 HB2 0.05 -0.01 0.08 -0.04 3.06 3.14 1lm2A11 TYR 6 HB3 0.03 0.06 0.05 -0.04 2.98 3.08 1lm2A11 TYR 6 HD2 0.07 0.09 -0.03 -0.04 7.15 7.24 1lm2A11 TYR 6 HE2 -0.11 0.02 -0.03 -0.04 6.85 6.68 1lm2A11 GLU 7 H 0.08 0.24 -0.07 -0.55 8.60 8.30 1lm2A11 GLU 7 HA 0.06 -0.03 0.40 -0.75 4.29 3.96 1lm2A11 GLU 7 HB2 0.03 0.05 0.04 -0.04 2.09 2.17 1lm2A11 GLU 7 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1lm2A11 GLU 7 HG2 0.04 0.02 -0.23 -0.04 2.34 2.14 1lm2A11 GLU 7 HG3 0.03 0.03 -0.02 -0.04 2.34 2.33 1lm2A11 ASN 8 H 0.05 0.17 0.09 -0.55 8.53 8.29 1lm2A11 ASN 8 HA 0.05 0.20 0.62 -0.75 4.76 4.87 1lm2A11 ASN 8 HB2 0.06 -0.21 0.11 -0.04 2.88 2.80 1lm2A11 ASN 8 HB3 0.06 0.12 -0.22 -0.04 2.79 2.72 1lm2A11 ASN 8 HD21 0.07 -0.05 -0.11 -0.04 7.03 6.91 1lm2A11 ASN 8 HD22 0.03 0.51 0.02 -0.04 7.74 8.26 1lm2A11 LYS 9 H 0.05 0.12 0.12 -0.55 8.42 8.15 1lm2A11 LYS 9 HA 0.03 0.20 0.77 -0.75 4.32 4.58 1lm2A11 LYS 9 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 1lm2A11 LYS 9 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 1lm2A11 LYS 9 HG2 0.02 0.01 0.13 -0.04 1.46 1.59 1lm2A11 LYS 9 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 1lm2A11 LYS 9 HD2 0.02 -0.00 -0.16 -0.04 1.69 1.51 1lm2A11 LYS 9 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1lm2A11 LYS 9 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1lm2A11 LYS 9 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1lm2A11 LYS 10 H 0.08 0.01 -0.02 -0.55 8.42 7.94 1lm2A11 LYS 10 HA 0.07 0.16 0.60 -0.75 4.32 4.40 1lm2A11 LYS 10 HB2 0.13 -0.02 0.14 -0.04 1.87 2.08 1lm2A11 LYS 10 HB3 0.07 0.04 0.15 -0.04 1.79 2.01 1lm2A11 LYS 10 HG2 0.04 -0.09 -0.08 -0.04 1.46 1.28 1lm2A11 LYS 10 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1lm2A11 LYS 10 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1lm2A11 LYS 10 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1lm2A11 LYS 10 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1lm2A11 LYS 10 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1lm2A11 GLY 11 H 0.07 0.36 -0.75 -0.55 8.43 7.56 1lm2A11 GLY 11 HA2 0.05 -0.01 0.34 -0.51 4.01 3.88 1lm2A11 GLY 11 HA3 0.08 0.19 0.33 -0.51 4.01 4.09 1lm2A11 ASN 12 H 0.02 0.11 0.13 -0.55 8.53 8.24 1lm2A11 ASN 12 HA 0.04 0.12 0.41 -0.75 4.76 4.58 1lm2A11 ASN 12 HB2 0.01 0.01 0.03 -0.04 2.88 2.89 1lm2A11 ASN 12 HB3 0.03 -0.05 -0.11 -0.04 2.79 2.63 1lm2A11 ASN 12 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.95 1lm2A11 ASN 12 HD22 0.02 0.07 0.04 -0.04 7.74 7.84 1lm2A11 VAL 13 H 0.06 0.27 0.07 -0.55 8.24 8.08 1lm2A11 VAL 13 HA -0.08 0.34 0.78 -0.75 4.13 4.42 1lm2A11 VAL 13 HB -0.24 0.09 -0.04 -0.04 2.12 1.88 1lm2A11 VAL 13 HG13 0.16 -0.02 0.06 -0.04 0.97 1.14 1lm2A11 VAL 13 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 1lm2A11 THR 14 H 0.00 0.23 -0.42 -0.55 8.28 7.54 1lm2A11 THR 14 HA 0.03 -0.10 0.39 -0.75 4.39 3.96 1lm2A11 THR 14 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1lm2A11 THR 14 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.15 1lm2A11 PHE 15 H 0.14 0.12 0.10 -0.55 8.34 8.14 1lm2A11 PHE 15 HA -0.03 0.20 0.59 -0.75 4.62 4.62 1lm2A11 PHE 15 HB2 -0.03 0.03 0.02 -0.04 3.15 3.13 1lm2A11 PHE 15 HB3 -0.05 -0.36 -0.01 -0.04 3.06 2.60 1lm2A11 PHE 15 HD2 0.16 -0.05 -0.08 -0.04 7.28 7.27 1lm2A11 PHE 15 HE2 0.19 0.03 0.00 -0.04 7.38 7.57 1lm2A11 PHE 15 HZ 0.14 0.05 -0.01 -0.04 7.32 7.45 1lm2A11 ASP 16 H -0.26 0.30 0.16 -0.55 8.40 8.05 1lm2A11 ASP 16 HA 0.05 0.12 0.99 -0.75 4.63 5.03 1lm2A11 ASP 16 HB2 -1.17 0.10 0.09 -0.04 2.71 1.69 1lm2A11 ASP 16 HB3 -0.13 -0.23 -0.07 -0.04 2.70 2.23 1lm2A11 HIS 17 H 0.21 -0.03 0.27 -0.55 8.41 8.32 1lm2A11 HIS 17 HA 0.23 0.40 1.04 -0.75 4.63 5.55 1lm2A11 HIS 17 HB2 0.10 -0.03 0.05 -0.04 3.26 3.34 1lm2A11 HIS 17 HB3 0.05 -0.05 0.21 -0.04 3.20 3.37 1lm2A11 HIS 17 HD2 0.17 0.07 0.02 -0.04 6.97 7.18 1lm2A11 HIS 17 HE1 -0.07 0.09 -0.00 -0.04 7.75 7.72 1lm2A11 LYS 18 H 0.14 -0.04 0.23 -0.55 8.42 8.20 1lm2A11 LYS 18 HA 0.04 0.27 0.73 -0.75 4.32 4.61 1lm2A11 LYS 18 HB2 0.08 0.02 0.10 -0.04 1.87 2.02 1lm2A11 LYS 18 HB3 0.06 -0.00 0.15 -0.04 1.79 1.96 1lm2A11 LYS 18 HG2 0.03 0.08 -0.04 -0.04 1.46 1.48 1lm2A11 LYS 18 HG3 0.03 0.01 -0.14 -0.04 1.46 1.32 1lm2A11 LYS 18 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 1lm2A11 LYS 18 HD3 0.03 0.06 -0.01 -0.04 1.68 1.72 1lm2A11 LYS 18 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1lm2A11 LYS 18 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1lm2A11 ALA 19 H 0.06 0.08 0.11 -0.55 8.40 8.10 1lm2A11 ALA 19 HA 0.04 0.16 0.34 -0.75 4.34 4.13 1lm2A11 ALA 19 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 1lm2A11 HIS 20 H 0.15 -0.20 -0.80 -0.55 8.41 7.02 1lm2A11 HIS 20 HA 0.01 0.20 0.44 -0.75 4.63 4.53 1lm2A11 HIS 20 HB2 0.05 -0.26 -0.47 -0.04 3.26 2.55 1lm2A11 HIS 20 HB3 0.02 0.09 -0.13 -0.04 3.20 3.14 1lm2A11 HIS 20 HD2 -0.06 0.07 0.10 -0.04 6.97 7.04 1lm2A11 HIS 20 HE1 0.09 0.06 -0.01 -0.04 7.75 7.84 1lm2A11 ALA 21 H 0.07 0.21 -0.34 -0.55 8.40 7.79 1lm2A11 ALA 21 HA -0.02 -0.11 0.30 -0.75 4.34 3.76 1lm2A11 ALA 21 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1lm2A11 GLU 22 H 0.04 0.53 -0.44 -0.55 8.60 8.19 1lm2A11 GLU 22 HA 0.01 -0.01 0.23 -0.75 4.29 3.77 1lm2A11 GLU 22 HB2 0.04 0.21 0.04 -0.04 2.09 2.33 1lm2A11 GLU 22 HB3 0.02 -0.00 -0.07 -0.04 1.99 1.90 1lm2A11 GLU 22 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 1lm2A11 GLU 22 HG3 0.03 -0.15 -0.23 -0.04 2.34 1.96 1lm2A11 LYS 23 H 0.02 0.18 -0.41 -0.55 8.42 7.65 1lm2A11 LYS 23 HA 0.00 0.16 0.86 -0.75 4.32 4.59 1lm2A11 LYS 23 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1lm2A11 LYS 23 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1lm2A11 LYS 23 HG2 0.02 -0.08 -0.22 -0.04 1.46 1.14 1lm2A11 LYS 23 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 1lm2A11 LYS 23 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1lm2A11 LYS 23 HD3 0.00 0.06 0.06 -0.04 1.68 1.77 1lm2A11 LYS 23 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1lm2A11 LYS 23 HE3 0.01 0.08 -0.17 -0.04 2.99 2.88 1lm2A11 LEU 24 H -0.02 0.64 0.08 -0.55 8.37 8.52 1lm2A11 LEU 24 HA -0.05 0.15 0.73 -0.75 4.35 4.43 1lm2A11 LEU 24 HB2 -0.11 0.01 -0.06 -0.04 1.64 1.43 1lm2A11 LEU 24 HB3 -0.10 -0.11 0.11 -0.04 1.64 1.49 1lm2A11 LEU 24 HG -0.12 0.04 -0.13 -0.04 1.64 1.39 1lm2A11 LEU 24 HD13 -0.45 -0.05 0.01 -0.04 0.93 0.39 1lm2A11 LEU 24 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 1lm2A11 GLY 25 H -0.04 0.21 0.15 -0.55 8.43 8.21 1lm2A11 GLY 25 HA2 -0.02 0.15 0.34 -0.51 4.01 3.97 1lm2A11 GLY 25 HA3 -0.01 0.09 0.54 -0.51 4.01 4.12 1lm2A11 CYS 26 H -0.01 0.20 0.17 -0.55 8.50 8.32 1lm2A11 CYS 26 HA 0.02 0.17 0.88 -0.75 4.58 4.91 1lm2A11 CYS 26 HB2 -0.02 0.17 -0.05 -0.04 2.97 3.04 1lm2A11 CYS 26 HB3 -0.12 -0.01 0.10 -0.04 2.97 2.90 1lm2A11 ASP 27 H 0.02 0.04 0.00 -0.55 8.40 7.91 1lm2A11 ASP 27 HA 0.05 0.15 -0.04 -0.75 4.63 4.04 1lm2A11 ASP 27 HB2 0.01 -0.04 -0.01 -0.04 2.71 2.62 1lm2A11 ASP 27 HB3 0.01 0.11 -0.08 -0.04 2.70 2.70 1lm2A11 ALA 28 H 0.02 -0.14 -0.67 -0.55 8.40 7.07 1lm2A11 ALA 28 HA -0.01 0.15 0.33 -0.75 4.34 4.05 1lm2A11 ALA 28 HB3 -0.03 -0.01 -0.10 -0.04 1.41 1.23 1lm2A11 CYS 29 H 0.08 -0.08 -0.27 -0.55 8.50 7.68 1lm2A11 CYS 29 HA -0.05 0.26 0.83 -0.75 4.58 4.87 1lm2A11 CYS 29 HB2 -0.00 -0.07 0.06 -0.04 2.97 2.91 1lm2A11 CYS 29 HB3 -0.13 0.00 0.04 -0.04 2.97 2.84 1lm2A11 HIS 30 H 0.24 0.17 0.01 -0.55 8.41 8.28 1lm2A11 HIS 30 HA 0.02 0.17 0.81 -0.75 4.63 4.87 1lm2A11 HIS 30 HB2 0.02 0.14 0.20 -0.04 3.26 3.58 1lm2A11 HIS 30 HB3 0.03 -0.10 0.15 -0.04 3.20 3.23 1lm2A11 HIS 30 HD2 0.05 -0.11 0.06 -0.04 6.97 6.92 1lm2A11 HIS 30 HE1 0.16 -0.02 -0.00 -0.04 7.75 7.85 1lm2A11 GLU 31 H 0.15 0.09 -0.06 -0.55 8.60 8.23 1lm2A11 GLU 31 HA 0.05 0.22 0.63 -0.75 4.29 4.43 1lm2A11 GLU 31 HB2 0.05 0.05 -0.18 -0.04 2.09 1.96 1lm2A11 GLU 31 HB3 0.03 -0.13 0.11 -0.04 1.99 1.97 1lm2A11 GLU 31 HG2 0.02 -0.09 0.09 -0.04 2.34 2.32 1lm2A11 GLU 31 HG3 0.02 0.17 0.17 -0.04 2.34 2.67 1lm2A11 GLY 32 H 0.02 0.20 0.11 -0.55 8.43 8.21 1lm2A11 GLY 32 HA2 0.01 0.03 0.33 -0.51 4.01 3.88 1lm2A11 GLY 32 HA3 0.01 0.05 0.33 -0.51 4.01 3.88 1lm2A11 THR 33 H 0.03 -0.02 -0.77 -0.55 8.28 6.97 1lm2A11 THR 33 HA 0.01 0.15 0.66 -0.75 4.39 4.46 1lm2A11 THR 33 HB 0.02 -0.07 0.02 -0.04 4.32 4.25 1lm2A11 THR 33 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 1lm2A11 PRO 34 HA 0.14 0.09 0.53 -0.51 4.44 4.68 1lm2A11 PRO 34 HB2 -0.21 -0.07 0.12 -0.04 2.28 2.08 1lm2A11 PRO 34 HB3 -0.45 0.02 0.15 -0.04 2.02 1.69 1lm2A11 PRO 34 HG2 -0.10 0.04 0.01 -0.04 2.03 1.94 1lm2A11 PRO 34 HG3 -0.18 0.01 0.06 -0.04 2.03 1.88 1lm2A11 PRO 34 HD2 -0.02 0.12 0.13 -0.04 3.68 3.87 1lm2A11 PRO 34 HD3 -0.02 0.25 0.03 -0.04 3.65 3.86 1lm2A11 ALA 35 H 0.14 0.05 0.07 -0.55 8.40 8.11 1lm2A11 ALA 35 HA 0.03 0.06 0.41 -0.75 4.34 4.08 1lm2A11 ALA 35 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1lm2A11 LYS 36 H 0.14 0.35 0.23 -0.55 8.42 8.59 1lm2A11 LYS 36 HA 0.11 0.03 0.39 -0.75 4.32 4.10 1lm2A11 LYS 36 HB2 0.03 -0.01 0.21 -0.04 1.87 2.05 1lm2A11 LYS 36 HB3 0.03 0.22 -0.30 -0.04 1.79 1.70 1lm2A11 LYS 36 HG2 0.02 0.02 -0.15 -0.04 1.46 1.31 1lm2A11 LYS 36 HG3 0.03 -0.03 -0.34 -0.04 1.46 1.08 1lm2A11 LYS 36 HD2 0.01 -0.13 -0.46 -0.04 1.69 1.08 1lm2A11 LYS 36 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1lm2A11 LYS 36 HE2 0.00 0.01 -0.06 -0.04 2.99 2.91 1lm2A11 LYS 36 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 1lm2A11 ILE 37 H 0.04 0.28 0.19 -0.55 8.25 8.21 1lm2A11 ILE 37 HA 0.00 0.17 0.73 -0.75 4.18 4.34 1lm2A11 ILE 37 HB 0.02 -0.05 -0.05 -0.04 1.89 1.77 1lm2A11 ILE 37 HG12 -0.11 0.29 -0.15 -0.04 1.49 1.48 1lm2A11 ILE 37 HG13 0.08 -0.20 -0.54 -0.04 1.21 0.51 1lm2A11 ILE 37 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1lm2A11 ILE 37 HD13 -0.50 0.04 -0.12 -0.04 0.88 0.26 1lm2A11 ALA 38 H -0.00 0.21 0.10 -0.55 8.40 8.17 1lm2A11 ALA 38 HA -0.01 0.13 0.75 -0.75 4.34 4.46 1lm2A11 ALA 38 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1lm2A11 ILE 39 H -0.03 0.29 0.23 -0.55 8.25 8.19 1lm2A11 ILE 39 HA 0.00 0.12 0.99 -0.75 4.18 4.53 1lm2A11 ILE 39 HB -0.05 0.04 0.07 -0.04 1.89 1.91 1lm2A11 ILE 39 HG12 0.05 -0.06 -0.60 -0.04 1.49 0.84 1lm2A11 ILE 39 HG13 0.13 0.01 -0.11 -0.04 1.21 1.20 1lm2A11 ILE 39 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1lm2A11 ILE 39 HD13 0.15 0.01 -0.03 -0.04 0.88 0.97 1lm2A11 ASP 40 H -0.04 0.13 0.28 -0.55 8.40 8.22 1lm2A11 ASP 40 HA -0.11 0.15 0.38 -0.75 4.63 4.29 1lm2A11 ASP 40 HB2 -0.07 0.03 0.04 -0.04 2.71 2.67 1lm2A11 ASP 40 HB3 -0.07 0.32 0.13 -0.04 2.70 3.04 1lm2A11 LYS 41 H -0.11 0.25 0.10 -0.55 8.42 8.10 1lm2A11 LYS 41 HA -0.45 0.06 0.45 -0.75 4.32 3.62 1lm2A11 LYS 41 HB2 -0.14 0.02 0.13 -0.04 1.87 1.84 1lm2A11 LYS 41 HB3 -0.11 0.03 0.22 -0.04 1.79 1.89 1lm2A11 LYS 41 HG2 -0.21 0.04 -0.02 -0.04 1.46 1.23 1lm2A11 LYS 41 HG3 -0.24 0.03 0.03 -0.04 1.46 1.24 1lm2A11 LYS 41 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 1lm2A11 LYS 41 HD3 -0.06 -0.02 0.08 -0.04 1.68 1.64 1lm2A11 LYS 41 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 1lm2A11 LYS 41 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1lm2A11 LYS 42 H -0.14 0.34 0.40 -0.55 8.42 8.46 1lm2A11 LYS 42 HA -0.05 0.15 0.46 -0.75 4.32 4.12 1lm2A11 LYS 42 HB2 -0.05 0.23 -0.08 -0.04 1.87 1.94 1lm2A11 LYS 42 HB3 -0.04 -0.11 -0.20 -0.04 1.79 1.39 1lm2A11 LYS 42 HG2 -0.02 -0.02 -0.15 -0.04 1.46 1.23 1lm2A11 LYS 42 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.41 1lm2A11 LYS 42 HD2 -0.02 0.04 0.01 -0.04 1.69 1.67 1lm2A11 LYS 42 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.58 1lm2A11 LYS 42 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1lm2A11 LYS 42 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1lm2A11 SER 43 H -0.04 0.17 0.22 -0.55 8.46 8.28 1lm2A11 SER 43 HA 0.01 0.28 1.00 -0.75 4.49 5.03 1lm2A11 SER 43 HB2 -0.01 0.01 0.12 -0.04 3.95 4.04 1lm2A11 SER 43 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 1lm2A11 ALA 44 H -0.01 0.27 0.37 -0.55 8.40 8.49 1lm2A11 ALA 44 HA 0.07 0.13 0.45 -0.75 4.34 4.24 1lm2A11 ALA 44 HB3 0.06 0.05 0.13 -0.04 1.41 1.62 1lm2A11 HIS 45 H 0.10 -0.07 -0.76 -0.55 8.41 7.14 1lm2A11 HIS 45 HA 0.04 0.20 0.81 -0.75 4.63 4.92 1lm2A11 HIS 45 HB2 0.01 -0.03 -0.10 -0.04 3.26 3.11 1lm2A11 HIS 45 HB3 0.02 0.08 0.08 -0.04 3.20 3.33 1lm2A11 HIS 45 HD2 0.07 0.05 -0.46 -0.04 6.97 6.58 1lm2A11 HIS 45 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.66 1lm2A11 LYS 46 H 0.08 0.51 -0.30 -0.55 8.42 8.15 1lm2A11 LYS 46 HA 0.04 0.25 0.84 -0.75 4.32 4.70 1lm2A11 LYS 46 HB2 0.04 0.06 0.25 -0.04 1.87 2.18 1lm2A11 LYS 46 HB3 0.02 -0.09 0.29 -0.04 1.79 1.97 1lm2A11 LYS 46 HG2 0.02 -0.06 0.17 -0.04 1.46 1.55 1lm2A11 LYS 46 HG3 0.03 0.10 0.16 -0.04 1.46 1.70 1lm2A11 LYS 46 HD2 0.03 0.11 0.09 -0.04 1.69 1.87 1lm2A11 LYS 46 HD3 0.01 -0.03 0.08 -0.04 1.68 1.70 1lm2A11 LYS 46 HE2 0.02 0.00 0.05 -0.04 2.99 3.02 1lm2A11 LYS 46 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 1lm2A11 ASP 47 H 0.02 0.10 0.17 -0.55 8.40 8.14 1lm2A11 ASP 47 HA 0.01 0.42 0.32 -0.75 4.63 4.62 1lm2A11 ASP 47 HB2 0.01 -0.11 0.13 -0.04 2.71 2.69 1lm2A11 ASP 47 HB3 -0.00 0.05 -0.06 -0.04 2.70 2.65 1lm2A11 ALA 48 H 0.02 -0.06 -0.64 -0.55 8.40 7.18 1lm2A11 ALA 48 HA 0.00 0.01 0.26 -0.75 4.34 3.86 1lm2A11 ALA 48 HB3 0.03 -0.07 -0.03 -0.04 1.41 1.31 1lm2A11 CYS 49 H 0.03 0.20 -0.18 -0.55 8.50 8.00 1lm2A11 CYS 49 HA -0.07 0.11 0.79 -0.75 4.58 4.66 1lm2A11 CYS 49 HB2 0.05 0.23 0.23 -0.04 2.97 3.45 1lm2A11 CYS 49 HB3 0.01 -0.03 0.14 -0.04 2.97 3.05 1lm2A11 LYS 50 H 0.02 0.18 0.00 -0.55 8.42 8.06 1lm2A11 LYS 50 HA 0.02 -0.12 0.38 -0.75 4.32 3.85 1lm2A11 LYS 50 HB2 0.02 0.08 -0.01 -0.04 1.87 1.92 1lm2A11 LYS 50 HB3 0.02 -0.02 0.01 -0.04 1.79 1.75 1lm2A11 LYS 50 HG2 0.04 -0.08 0.07 -0.04 1.46 1.45 1lm2A11 LYS 50 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1lm2A11 LYS 50 HD2 -0.01 0.06 0.09 -0.04 1.69 1.78 1lm2A11 LYS 50 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 1lm2A11 LYS 50 HE2 0.07 0.01 0.09 -0.04 2.99 3.11 1lm2A11 LYS 50 HE3 0.02 0.29 0.18 -0.04 2.99 3.44 1lm2A11 THR 51 H -0.01 -0.18 0.28 -0.55 8.28 7.83 1lm2A11 THR 51 HA -0.00 0.00 0.39 -0.75 4.39 4.03 1lm2A11 THR 51 HB -0.02 0.35 -0.67 -0.04 4.32 3.94 1lm2A11 THR 51 HG23 -0.03 -0.05 -0.14 -0.04 1.22 0.96 1lm2A11 CYS 52 H -0.06 0.26 0.25 -0.55 8.50 8.40 1lm2A11 CYS 52 HA -0.01 0.26 0.80 -0.75 4.58 4.88 1lm2A11 CYS 52 HB2 -0.05 0.07 0.02 -0.04 2.97 2.97 1lm2A11 CYS 52 HB3 -0.10 0.03 0.14 -0.04 2.97 2.99 1lm2A11 HIS 53 H -0.03 0.09 0.10 -0.55 8.41 8.02 1lm2A11 HIS 53 HA -0.02 0.07 0.25 -0.75 4.63 4.18 1lm2A11 HIS 53 HB2 -0.01 -0.11 0.08 -0.04 3.26 3.19 1lm2A11 HIS 53 HB3 -0.01 0.11 -0.18 -0.04 3.20 3.09 1lm2A11 HIS 53 HD2 -0.00 0.11 0.03 -0.04 6.97 7.07 1lm2A11 HIS 53 HE1 0.11 -0.02 0.01 -0.04 7.75 7.80 1lm2A11 LYS 54 H 0.08 -0.04 -0.39 -0.55 8.42 7.52 1lm2A11 LYS 54 HA 0.03 0.01 0.31 -0.75 4.32 3.92 1lm2A11 LYS 54 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 1lm2A11 LYS 54 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1lm2A11 LYS 54 HG2 0.03 -0.18 -0.14 -0.04 1.46 1.14 1lm2A11 LYS 54 HG3 0.02 0.19 -0.22 -0.04 1.46 1.41 1lm2A11 LYS 54 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1lm2A11 LYS 54 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1lm2A11 LYS 54 HE2 0.01 -0.02 -0.13 -0.04 2.99 2.81 1lm2A11 LYS 54 HE3 0.01 -0.10 -0.43 -0.04 2.99 2.43 1lm2A11 SER 55 H 0.02 0.38 0.43 -0.55 8.46 8.74 1lm2A11 SER 55 HA 0.01 -0.06 0.34 -0.75 4.49 4.03 1lm2A11 SER 55 HB2 0.01 0.11 0.23 -0.04 3.95 4.26 1lm2A11 SER 55 HB3 0.02 0.32 -0.32 -0.04 3.93 3.91 1lm2A11 ASN 56 H 0.02 0.64 0.27 -0.55 8.53 8.91 1lm2A11 ASN 56 HA -0.00 0.16 0.90 -0.75 4.76 5.07 1lm2A11 ASN 56 HB2 0.02 0.05 -0.04 -0.04 2.88 2.86 1lm2A11 ASN 56 HB3 0.00 -0.06 0.09 -0.04 2.79 2.79 1lm2A11 ASN 56 HD21 0.01 0.03 -0.16 -0.04 7.03 6.87 1lm2A11 ASN 56 HD22 0.00 -0.01 -0.11 -0.04 7.74 7.58 1lm2A11 ASN 57 H -0.01 0.09 0.13 -0.55 8.53 8.20 1lm2A11 ASN 57 HA -0.03 0.00 0.37 -0.75 4.76 4.35 1lm2A11 ASN 57 HB2 -0.02 -0.00 0.14 -0.04 2.88 2.96 1lm2A11 ASN 57 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.88 1lm2A11 ASN 57 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 1lm2A11 ASN 57 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.53 1lm2A11 GLY 58 H -0.08 0.22 0.27 -0.55 8.43 8.29 1lm2A11 GLY 58 HA2 -0.20 0.03 0.31 -0.51 4.01 3.64 1lm2A11 GLY 58 HA3 -0.36 0.12 0.37 -0.51 4.01 3.64 1lm2A11 PRO 59 HA -0.09 -0.01 0.48 -0.51 4.44 4.30 1lm2A11 PRO 59 HB2 -0.02 0.02 -0.12 -0.04 2.28 2.12 1lm2A11 PRO 59 HB3 -0.06 -0.07 -0.22 -0.04 2.02 1.62 1lm2A11 PRO 59 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 1lm2A11 PRO 59 HG3 -0.09 0.12 -0.09 -0.04 2.03 1.93 1lm2A11 PRO 59 HD2 -1.78 0.11 0.14 -0.04 3.68 2.11 1lm2A11 PRO 59 HD3 -0.37 0.15 0.13 -0.04 3.65 3.52 1lm2A11 THR 60 H -0.04 -0.02 0.12 -0.55 8.28 7.79 1lm2A11 THR 60 HA 0.02 0.21 0.85 -0.75 4.39 4.72 1lm2A11 THR 60 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1lm2A11 THR 60 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 1lm2A11 LYS 61 H -0.02 -0.00 0.06 -0.55 8.42 7.90 1lm2A11 LYS 61 HA -0.01 0.15 0.39 -0.75 4.32 4.09 1lm2A11 LYS 61 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1lm2A11 LYS 61 HB3 -0.01 0.09 0.11 -0.04 1.79 1.94 1lm2A11 LYS 61 HG2 -0.02 0.06 0.07 -0.04 1.46 1.53 1lm2A11 LYS 61 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.26 1lm2A11 LYS 61 HD2 -0.01 0.07 -0.03 -0.04 1.69 1.68 1lm2A11 LYS 61 HD3 -0.01 0.00 0.07 -0.04 1.68 1.70 1lm2A11 LYS 61 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 1lm2A11 LYS 61 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1lm2A11 CYS 62 H -0.01 -0.02 0.06 -0.55 8.50 7.98 1lm2A11 CYS 62 HA -0.03 0.27 0.82 -0.75 4.58 4.89 1lm2A11 CYS 62 HB2 -0.03 0.12 -0.09 -0.04 2.97 2.92 1lm2A11 CYS 62 HB3 -0.02 -0.06 0.08 -0.04 2.97 2.93 1lm2A11 GLY 63 H -0.00 0.08 0.12 -0.55 8.43 8.07 1lm2A11 GLY 63 HA2 0.03 0.24 0.43 -0.51 4.01 4.20 1lm2A11 GLY 63 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 1lm2A11 GLY 64 H 0.03 0.64 -0.01 -0.55 8.43 8.54 1lm2A11 GLY 64 HA2 -0.01 0.21 0.74 -0.51 4.01 4.43 1lm2A11 GLY 64 HA3 -0.02 -0.12 0.11 -0.51 4.01 3.46 1lm2A11 CYS 65 H 0.04 0.12 0.10 -0.55 8.50 8.21 1lm2A11 CYS 65 HA -0.01 0.16 0.57 -0.75 4.58 4.55 1lm2A11 CYS 65 HB2 0.12 -0.03 0.14 -0.04 2.97 3.15 1lm2A11 CYS 65 HB3 -0.00 0.01 -0.00 -0.04 2.97 2.94 1lm2A11 HIS 66 H 0.20 0.08 0.09 -0.55 8.41 8.23 1lm2A11 HIS 66 HA 0.03 0.19 0.53 -0.75 4.63 4.62 1lm2A11 HIS 66 HB2 0.02 -0.06 0.09 -0.04 3.26 3.27 1lm2A11 HIS 66 HB3 0.03 0.06 -0.12 -0.04 3.20 3.12 1lm2A11 HIS 66 HD2 0.05 -0.06 0.01 -0.04 6.97 6.92 1lm2A11 HIS 66 HE1 0.07 -0.10 -0.00 -0.04 7.75 7.67 1lm2A11 ILE 67 H 0.03 0.25 0.08 -0.55 8.25 8.06 1lm2A11 ILE 67 HA 0.03 0.13 0.73 -0.75 4.18 4.33 1lm2A11 ILE 67 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 1lm2A11 ILE 67 HG12 0.00 -0.02 -0.11 -0.04 1.49 1.33 1lm2A11 ILE 67 HG13 0.01 0.05 -0.51 -0.04 1.21 0.72 1lm2A11 ILE 67 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1lm2A11 ILE 67 HD13 -0.01 0.01 0.00 -0.04 0.88 0.85 1lm2A11 LYS 68 H 0.03 0.29 -0.01 -0.55 8.42 8.18 1lm2A11 LYS 68 HA 0.03 0.20 0.54 -0.75 4.32 4.34 1lm2A11 LYS 68 HB2 0.05 0.01 -0.34 -0.04 1.87 1.55 1lm2A11 LYS 68 HB3 0.03 0.00 -0.02 -0.04 1.79 1.76 1lm2A11 LYS 68 HG2 0.03 0.02 0.06 -0.04 1.46 1.53 1lm2A11 LYS 68 HG3 0.06 0.02 -0.21 -0.04 1.46 1.29 1lm2A11 LYS 68 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 1lm2A11 LYS 68 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1lm2A11 LYS 68 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1lm2A11 LYS 68 HE3 0.02 0.01 0.02 -0.04 2.99 2.99