============================================================================= 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 -1.065 -9.672 0.177 -99.200 -91.000 PHE 15 1.000 0.493 -5.190 0.384 -99.200 -91.000 HIS 17 0.900 1.787 -3.335 9.107 -99.200 -91.000 HIS 20 0.900 5.299 2.011 2.911 -99.200 -91.000 HIS 30 0.900 -3.876 -0.648 10.079 -99.200 -91.000 HIS 45 0.900 -5.118 -1.049 -9.175 -99.200 -91.000 HIS 53 0.900 2.726 3.955 -3.181 -99.200 -91.000 HIS 66 0.900 0.618 -4.568 -9.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm2A15 ALA 1 H 0.24 0.00 -0.01 -0.55 8.40 8.08 1lm2A15 ALA 1 HA 0.08 0.06 0.20 -0.75 4.34 3.93 1lm2A15 ALA 1 HB3 -0.01 -0.04 0.04 -0.04 1.41 1.36 1lm2A15 ASP 2 H 0.13 0.02 0.03 -0.55 8.40 8.03 1lm2A15 ASP 2 HA 0.07 0.00 0.45 -0.75 4.63 4.39 1lm2A15 ASP 2 HB2 0.04 0.31 0.34 -0.04 2.71 3.36 1lm2A15 ASP 2 HB3 0.03 -0.03 -0.16 -0.04 2.70 2.50 1lm2A15 VAL 3 H 0.02 0.42 0.17 -0.55 8.24 8.30 1lm2A15 VAL 3 HA 0.06 -0.11 0.48 -0.75 4.13 3.79 1lm2A15 VAL 3 HB 0.03 0.16 -0.11 -0.04 2.12 2.17 1lm2A15 VAL 3 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1lm2A15 VAL 3 HG23 0.05 0.02 0.04 -0.04 0.95 1.01 1lm2A15 VAL 4 H 0.10 0.12 -0.17 -0.55 8.24 7.73 1lm2A15 VAL 4 HA -0.04 0.27 0.84 -0.75 4.13 4.45 1lm2A15 VAL 4 HB -0.13 -0.10 0.05 -0.04 2.12 1.90 1lm2A15 VAL 4 HG13 -0.26 0.05 0.03 -0.04 0.97 0.75 1lm2A15 VAL 4 HG23 -0.20 -0.00 -0.28 -0.04 0.95 0.43 1lm2A15 THR 5 H 0.06 0.13 -0.04 -0.55 8.28 7.88 1lm2A15 THR 5 HA 0.28 -0.10 0.65 -0.75 4.39 4.46 1lm2A15 THR 5 HB 0.05 0.02 0.07 -0.04 4.32 4.41 1lm2A15 THR 5 HG23 0.08 0.03 -0.07 -0.04 1.22 1.22 1lm2A15 TYR 6 H 0.30 0.54 0.35 -0.55 8.29 8.93 1lm2A15 TYR 6 HA -0.03 0.18 0.86 -0.75 4.56 4.82 1lm2A15 TYR 6 HB2 0.26 0.15 0.10 -0.04 3.06 3.53 1lm2A15 TYR 6 HB3 0.10 -0.08 -0.03 -0.04 2.98 2.92 1lm2A15 TYR 6 HD2 -0.19 0.06 -0.35 -0.04 7.15 6.63 1lm2A15 TYR 6 HE2 -0.26 -0.01 -0.00 -0.04 6.85 6.53 1lm2A15 GLU 7 H 0.01 0.23 0.16 -0.55 8.60 8.46 1lm2A15 GLU 7 HA 0.08 0.14 1.14 -0.75 4.29 4.89 1lm2A15 GLU 7 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 1lm2A15 GLU 7 HB3 0.02 0.12 0.04 -0.04 1.99 2.12 1lm2A15 GLU 7 HG2 0.02 0.06 -0.35 -0.04 2.34 2.03 1lm2A15 GLU 7 HG3 -0.03 -0.01 -0.12 -0.04 2.34 2.14 1lm2A15 ASN 8 H 0.10 0.36 0.37 -0.55 8.53 8.81 1lm2A15 ASN 8 HA 0.11 0.19 0.88 -0.75 4.76 5.19 1lm2A15 ASN 8 HB2 0.17 0.05 -0.48 -0.04 2.88 2.58 1lm2A15 ASN 8 HB3 0.15 -0.22 -0.06 -0.04 2.79 2.61 1lm2A15 ASN 8 HD21 0.19 -0.01 -0.09 -0.04 7.03 7.07 1lm2A15 ASN 8 HD22 0.14 0.09 0.02 -0.04 7.74 7.95 1lm2A15 LYS 9 H 0.07 0.05 0.13 -0.55 8.42 8.11 1lm2A15 LYS 9 HA 0.03 0.21 0.68 -0.75 4.32 4.49 1lm2A15 LYS 9 HB2 0.03 -0.05 0.15 -0.04 1.87 1.96 1lm2A15 LYS 9 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 1lm2A15 LYS 9 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1lm2A15 LYS 9 HG3 0.02 0.02 0.00 -0.04 1.46 1.47 1lm2A15 LYS 9 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1lm2A15 LYS 9 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1lm2A15 LYS 9 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1lm2A15 LYS 9 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1lm2A15 LYS 10 H 0.05 -0.00 -0.06 -0.55 8.42 7.85 1lm2A15 LYS 10 HA 0.02 0.27 0.80 -0.75 4.32 4.66 1lm2A15 LYS 10 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.85 1lm2A15 LYS 10 HB3 -0.01 0.03 0.13 -0.04 1.79 1.89 1lm2A15 LYS 10 HG2 0.00 0.09 -0.20 -0.04 1.46 1.31 1lm2A15 LYS 10 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1lm2A15 LYS 10 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1lm2A15 LYS 10 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 1lm2A15 LYS 10 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1lm2A15 LYS 10 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1lm2A15 GLY 11 H 0.06 0.39 -0.61 -0.55 8.43 7.72 1lm2A15 GLY 11 HA2 0.06 0.13 0.19 -0.51 4.01 3.88 1lm2A15 GLY 11 HA3 0.11 0.10 0.75 -0.51 4.01 4.47 1lm2A15 ASN 12 H 0.08 0.20 0.14 -0.55 8.53 8.40 1lm2A15 ASN 12 HA 0.10 -0.13 0.73 -0.75 4.76 4.71 1lm2A15 ASN 12 HB2 0.05 -0.03 0.07 -0.04 2.88 2.93 1lm2A15 ASN 12 HB3 0.07 0.38 0.17 -0.04 2.79 3.37 1lm2A15 ASN 12 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.95 1lm2A15 ASN 12 HD22 0.03 0.05 -0.09 -0.04 7.74 7.69 1lm2A15 VAL 13 H 0.10 0.13 -0.04 -0.55 8.24 7.88 1lm2A15 VAL 13 HA -0.11 0.24 0.78 -0.75 4.13 4.29 1lm2A15 VAL 13 HB -0.38 -0.04 -0.13 -0.04 2.12 1.52 1lm2A15 VAL 13 HG13 0.18 -0.02 -0.06 -0.04 0.97 1.03 1lm2A15 VAL 13 HG23 -0.33 0.02 -0.17 -0.04 0.95 0.43 1lm2A15 THR 14 H -0.03 0.28 0.17 -0.55 8.28 8.15 1lm2A15 THR 14 HA 0.22 -0.03 0.95 -0.75 4.39 4.77 1lm2A15 THR 14 HB 0.02 0.07 0.15 -0.04 4.32 4.51 1lm2A15 THR 14 HG23 0.06 -0.02 0.01 -0.04 1.22 1.23 1lm2A15 PHE 15 H 0.41 0.04 -0.14 -0.55 8.34 8.09 1lm2A15 PHE 15 HA -0.06 0.27 0.70 -0.75 4.62 4.77 1lm2A15 PHE 15 HB2 -0.01 -0.17 -0.12 -0.04 3.15 2.81 1lm2A15 PHE 15 HB3 -0.05 -0.12 0.04 -0.04 3.06 2.89 1lm2A15 PHE 15 HD2 -0.05 -0.11 -0.11 -0.04 7.28 6.98 1lm2A15 PHE 15 HE2 -0.26 -0.03 -0.10 -0.04 7.38 6.94 1lm2A15 PHE 15 HZ -0.49 -0.06 -0.11 -0.04 7.32 6.61 1lm2A15 ASP 16 H -0.05 0.28 0.02 -0.55 8.40 8.10 1lm2A15 ASP 16 HA -0.04 0.12 0.74 -0.75 4.63 4.70 1lm2A15 ASP 16 HB2 -1.70 0.06 0.02 -0.04 2.71 1.04 1lm2A15 ASP 16 HB3 -0.22 -0.15 -0.03 -0.04 2.70 2.26 1lm2A15 HIS 17 H 0.12 0.20 -0.17 -0.55 8.41 8.01 1lm2A15 HIS 17 HA 0.04 0.24 0.78 -0.75 4.63 4.93 1lm2A15 HIS 17 HB2 0.03 -0.10 -0.07 -0.04 3.26 3.08 1lm2A15 HIS 17 HB3 0.03 0.10 -0.04 -0.04 3.20 3.25 1lm2A15 HIS 17 HD2 0.11 0.01 -0.06 -0.04 6.97 6.98 1lm2A15 HIS 17 HE1 0.02 0.07 -0.03 -0.04 7.75 7.77 1lm2A15 LYS 18 H 0.10 0.20 0.12 -0.55 8.42 8.29 1lm2A15 LYS 18 HA 0.04 0.16 0.65 -0.75 4.32 4.42 1lm2A15 LYS 18 HB2 0.06 0.05 -0.07 -0.04 1.87 1.87 1lm2A15 LYS 18 HB3 0.05 0.06 0.16 -0.04 1.79 2.03 1lm2A15 LYS 18 HG2 0.03 0.06 -0.05 -0.04 1.46 1.47 1lm2A15 LYS 18 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 1lm2A15 LYS 18 HD2 0.04 0.05 -0.07 -0.04 1.69 1.67 1lm2A15 LYS 18 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 1lm2A15 LYS 18 HE2 0.02 0.06 -0.04 -0.04 2.99 2.98 1lm2A15 LYS 18 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.84 1lm2A15 ALA 19 H 0.05 0.15 0.07 -0.55 8.40 8.12 1lm2A15 ALA 19 HA 0.08 0.14 0.32 -0.75 4.34 4.12 1lm2A15 ALA 19 HB3 0.09 0.03 0.07 -0.04 1.41 1.55 1lm2A15 HIS 20 H 0.14 -0.13 -1.02 -0.55 8.41 6.86 1lm2A15 HIS 20 HA 0.01 0.24 0.71 -0.75 4.63 4.83 1lm2A15 HIS 20 HB2 0.03 0.14 0.04 -0.04 3.26 3.44 1lm2A15 HIS 20 HB3 -0.01 -0.05 -0.01 -0.04 3.20 3.09 1lm2A15 HIS 20 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 1lm2A15 HIS 20 HE1 0.06 0.05 -0.09 -0.04 7.75 7.72 1lm2A15 ALA 21 H 0.08 0.47 -0.05 -0.55 8.40 8.35 1lm2A15 ALA 21 HA 0.01 -0.30 0.41 -0.75 4.34 3.70 1lm2A15 ALA 21 HB3 -0.03 -0.01 0.18 -0.04 1.41 1.52 1lm2A15 GLU 22 H 0.04 0.64 -0.27 -0.55 8.60 8.47 1lm2A15 GLU 22 HA 0.02 -0.03 0.21 -0.75 4.29 3.73 1lm2A15 GLU 22 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.03 1lm2A15 GLU 22 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 1lm2A15 GLU 22 HG2 0.06 -0.07 -0.15 -0.04 2.34 2.14 1lm2A15 GLU 22 HG3 0.04 -0.04 -0.31 -0.04 2.34 1.99 1lm2A15 LYS 23 H 0.02 0.64 -0.70 -0.55 8.42 7.83 1lm2A15 LYS 23 HA -0.00 0.13 0.88 -0.75 4.32 4.57 1lm2A15 LYS 23 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 1lm2A15 LYS 23 HB3 -0.04 -0.06 -0.00 -0.04 1.79 1.65 1lm2A15 LYS 23 HG2 -0.00 -0.00 -0.14 -0.04 1.46 1.28 1lm2A15 LYS 23 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1lm2A15 LYS 23 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1lm2A15 LYS 23 HD3 -0.01 0.06 0.07 -0.04 1.68 1.76 1lm2A15 LYS 23 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1lm2A15 LYS 23 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1lm2A15 LEU 24 H -0.00 0.35 0.06 -0.55 8.37 8.23 1lm2A15 LEU 24 HA -0.02 0.09 0.40 -0.75 4.35 4.07 1lm2A15 LEU 24 HB2 0.01 -0.18 0.07 -0.04 1.64 1.50 1lm2A15 LEU 24 HB3 -0.01 -0.14 0.07 -0.04 1.64 1.52 1lm2A15 LEU 24 HG -0.05 0.10 -0.01 -0.04 1.64 1.64 1lm2A15 LEU 24 HD13 -0.06 -0.04 -0.07 -0.04 0.93 0.72 1lm2A15 LEU 24 HD23 -0.02 -0.04 0.01 -0.04 0.89 0.80 1lm2A15 GLY 25 H -0.00 -0.30 0.16 -0.55 8.43 7.73 1lm2A15 GLY 25 HA2 -0.01 0.00 0.23 -0.51 4.01 3.73 1lm2A15 GLY 25 HA3 -0.00 0.31 0.83 -0.51 4.01 4.63 1lm2A15 CYS 26 H -0.00 -0.11 0.16 -0.55 8.50 8.00 1lm2A15 CYS 26 HA 0.08 -0.17 0.45 -0.75 4.58 4.19 1lm2A15 CYS 26 HB2 0.01 0.10 0.10 -0.04 2.97 3.15 1lm2A15 CYS 26 HB3 0.01 -0.06 0.06 -0.04 2.97 2.94 1lm2A15 ASP 27 H 0.05 -0.29 0.15 -0.55 8.40 7.76 1lm2A15 ASP 27 HA 0.04 0.20 0.23 -0.75 4.63 4.35 1lm2A15 ASP 27 HB2 0.01 0.10 -0.69 -0.04 2.71 2.09 1lm2A15 ASP 27 HB3 0.00 -0.00 -0.21 -0.04 2.70 2.45 1lm2A15 ALA 28 H -0.00 -0.08 0.10 -0.55 8.40 7.87 1lm2A15 ALA 28 HA -0.03 0.23 0.51 -0.75 4.34 4.29 1lm2A15 ALA 28 HB3 -0.04 0.00 0.06 -0.04 1.41 1.40 1lm2A15 CYS 29 H -0.05 -0.38 -0.03 -0.55 8.50 7.48 1lm2A15 CYS 29 HA -0.12 0.34 0.94 -0.75 4.58 4.99 1lm2A15 CYS 29 HB2 -0.54 -0.11 0.07 -0.04 2.97 2.34 1lm2A15 CYS 29 HB3 -0.26 0.04 0.04 -0.04 2.97 2.74 1lm2A15 HIS 30 H -0.05 -0.28 0.04 -0.55 8.41 7.58 1lm2A15 HIS 30 HA 0.02 0.29 0.72 -0.75 4.63 4.91 1lm2A15 HIS 30 HB2 0.01 -0.00 -0.10 -0.04 3.26 3.13 1lm2A15 HIS 30 HB3 0.02 -0.03 -0.08 -0.04 3.20 3.07 1lm2A15 HIS 30 HD2 -0.02 -0.13 0.06 -0.04 6.97 6.84 1lm2A15 HIS 30 HE1 0.11 0.15 -0.00 -0.04 7.75 7.97 1lm2A15 GLU 31 H 0.12 -0.01 -0.12 -0.55 8.60 8.05 1lm2A15 GLU 31 HA 0.05 0.06 0.27 -0.75 4.29 3.92 1lm2A15 GLU 31 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1lm2A15 GLU 31 HB3 0.02 0.33 0.31 -0.04 1.99 2.62 1lm2A15 GLU 31 HG2 0.03 -0.13 -0.78 -0.04 2.34 1.42 1lm2A15 GLU 31 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.26 1lm2A15 GLY 32 H 0.04 0.14 -0.03 -0.55 8.43 8.03 1lm2A15 GLY 32 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1lm2A15 GLY 32 HA3 0.02 0.25 0.84 -0.51 4.01 4.61 1lm2A15 THR 33 H 0.05 0.10 -0.19 -0.55 8.28 7.69 1lm2A15 THR 33 HA 0.00 0.23 0.69 -0.75 4.39 4.56 1lm2A15 THR 33 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 1lm2A15 THR 33 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1lm2A15 PRO 34 HA -0.25 0.04 0.55 -0.51 4.44 4.28 1lm2A15 PRO 34 HB2 -0.29 0.04 0.15 -0.04 2.28 2.14 1lm2A15 PRO 34 HB3 -0.46 -0.05 0.07 -0.04 2.02 1.54 1lm2A15 PRO 34 HG2 -0.08 0.07 0.10 -0.04 2.03 2.07 1lm2A15 PRO 34 HG3 -0.09 0.05 0.04 -0.04 2.03 1.99 1lm2A15 PRO 34 HD2 -0.03 0.16 0.11 -0.04 3.68 3.88 1lm2A15 PRO 34 HD3 -0.03 0.13 -0.03 -0.04 3.65 3.69 1lm2A15 ALA 35 H 0.12 0.31 0.23 -0.55 8.40 8.51 1lm2A15 ALA 35 HA 0.02 0.20 0.83 -0.75 4.34 4.64 1lm2A15 ALA 35 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 1lm2A15 LYS 36 H 0.04 0.14 0.10 -0.55 8.42 8.15 1lm2A15 LYS 36 HA 0.07 0.01 0.53 -0.75 4.32 4.18 1lm2A15 LYS 36 HB2 0.03 0.07 0.07 -0.04 1.87 1.99 1lm2A15 LYS 36 HB3 0.02 -0.01 0.12 -0.04 1.79 1.87 1lm2A15 LYS 36 HG2 0.02 0.00 0.09 -0.04 1.46 1.52 1lm2A15 LYS 36 HG3 0.03 -0.05 0.19 -0.04 1.46 1.60 1lm2A15 LYS 36 HD2 0.03 0.07 -0.07 -0.04 1.69 1.68 1lm2A15 LYS 36 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1lm2A15 LYS 36 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1lm2A15 LYS 36 HE3 0.03 0.02 -0.19 -0.04 2.99 2.82 1lm2A15 ILE 37 H 0.11 0.08 0.22 -0.55 8.25 8.10 1lm2A15 ILE 37 HA 0.05 0.13 0.47 -0.75 4.18 4.08 1lm2A15 ILE 37 HB 0.05 -0.06 0.03 -0.04 1.89 1.87 1lm2A15 ILE 37 HG12 0.01 0.07 -0.05 -0.04 1.49 1.48 1lm2A15 ILE 37 HG13 0.16 0.16 0.03 -0.04 1.21 1.52 1lm2A15 ILE 37 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 1lm2A15 ILE 37 HD13 -0.24 -0.01 -0.08 -0.04 0.88 0.52 1lm2A15 ALA 38 H 0.03 0.17 0.08 -0.55 8.40 8.13 1lm2A15 ALA 38 HA 0.04 0.19 0.81 -0.75 4.34 4.63 1lm2A15 ALA 38 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1lm2A15 ILE 39 H 0.03 0.32 0.04 -0.55 8.25 8.09 1lm2A15 ILE 39 HA 0.04 0.09 0.88 -0.75 4.18 4.44 1lm2A15 ILE 39 HB 0.01 0.06 0.04 -0.04 1.89 1.95 1lm2A15 ILE 39 HG12 0.06 -0.05 -0.36 -0.04 1.49 1.10 1lm2A15 ILE 39 HG13 0.19 0.02 -0.10 -0.04 1.21 1.28 1lm2A15 ILE 39 HG23 0.12 -0.02 -0.14 -0.04 0.93 0.84 1lm2A15 ILE 39 HD13 0.04 0.02 -0.08 -0.04 0.88 0.83 1lm2A15 ASP 40 H 0.05 0.02 0.21 -0.55 8.40 8.12 1lm2A15 ASP 40 HA 0.06 0.06 0.32 -0.75 4.63 4.32 1lm2A15 ASP 40 HB2 0.05 0.12 -0.51 -0.04 2.71 2.33 1lm2A15 ASP 40 HB3 0.03 0.09 -0.12 -0.04 2.70 2.65 1lm2A15 LYS 41 H -0.00 0.16 0.11 -0.55 8.42 8.14 1lm2A15 LYS 41 HA -0.25 -0.00 0.32 -0.75 4.32 3.64 1lm2A15 LYS 41 HB2 -0.07 0.00 0.14 -0.04 1.87 1.90 1lm2A15 LYS 41 HB3 -0.06 0.05 0.07 -0.04 1.79 1.81 1lm2A15 LYS 41 HG2 -0.31 -0.07 0.07 -0.04 1.46 1.11 1lm2A15 LYS 41 HG3 -0.16 0.02 0.03 -0.04 1.46 1.31 1lm2A15 LYS 41 HD2 -0.06 -0.00 -0.08 -0.04 1.69 1.51 1lm2A15 LYS 41 HD3 -0.08 0.02 -0.13 -0.04 1.68 1.45 1lm2A15 LYS 41 HE2 -0.07 -0.02 -0.00 -0.04 2.99 2.86 1lm2A15 LYS 41 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1lm2A15 LYS 42 H -0.25 0.14 0.08 -0.55 8.42 7.84 1lm2A15 LYS 42 HA 0.01 0.08 0.37 -0.75 4.32 4.04 1lm2A15 LYS 42 HB2 -0.03 -0.04 -0.32 -0.04 1.87 1.44 1lm2A15 LYS 42 HB3 -0.00 0.07 0.46 -0.04 1.79 2.28 1lm2A15 LYS 42 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 1lm2A15 LYS 42 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1lm2A15 LYS 42 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1lm2A15 LYS 42 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1lm2A15 LYS 42 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1lm2A15 LYS 42 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1lm2A15 SER 43 H 0.01 0.53 -0.13 -0.55 8.46 8.33 1lm2A15 SER 43 HA 0.03 0.07 0.42 -0.75 4.49 4.26 1lm2A15 SER 43 HB2 0.03 0.10 0.17 -0.04 3.95 4.21 1lm2A15 SER 43 HB3 0.03 -0.08 0.20 -0.04 3.93 4.04 1lm2A15 ALA 44 H 0.06 0.32 0.05 -0.55 8.40 8.28 1lm2A15 ALA 44 HA 0.05 0.06 0.34 -0.75 4.34 4.03 1lm2A15 ALA 44 HB3 0.09 0.01 -0.06 -0.04 1.41 1.40 1lm2A15 HIS 45 H 0.18 0.00 -1.29 -0.55 8.41 6.76 1lm2A15 HIS 45 HA 0.02 0.14 0.70 -0.75 4.63 4.74 1lm2A15 HIS 45 HB2 0.02 -0.20 0.07 -0.04 3.26 3.11 1lm2A15 HIS 45 HB3 0.02 0.08 0.17 -0.04 3.20 3.42 1lm2A15 HIS 45 HD2 0.05 -0.09 -0.42 -0.04 6.97 6.47 1lm2A15 HIS 45 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 1lm2A15 LYS 46 H 0.07 0.67 -0.28 -0.55 8.42 8.32 1lm2A15 LYS 46 HA 0.03 0.20 0.87 -0.75 4.32 4.68 1lm2A15 LYS 46 HB2 0.04 0.21 0.11 -0.04 1.87 2.19 1lm2A15 LYS 46 HB3 0.03 -0.15 0.25 -0.04 1.79 1.87 1lm2A15 LYS 46 HG2 0.02 -0.06 0.15 -0.04 1.46 1.52 1lm2A15 LYS 46 HG3 0.03 0.08 0.07 -0.04 1.46 1.60 1lm2A15 LYS 46 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1lm2A15 LYS 46 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1lm2A15 LYS 46 HE2 0.01 -0.05 0.08 -0.04 2.99 2.99 1lm2A15 LYS 46 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 1lm2A15 ASP 47 H 0.01 0.12 0.13 -0.55 8.40 8.11 1lm2A15 ASP 47 HA -0.01 0.05 0.29 -0.75 4.63 4.21 1lm2A15 ASP 47 HB2 0.00 -0.07 0.16 -0.04 2.71 2.76 1lm2A15 ASP 47 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.65 1lm2A15 ALA 48 H 0.01 -0.01 -0.42 -0.55 8.40 7.43 1lm2A15 ALA 48 HA -0.01 -0.01 0.28 -0.75 4.34 3.84 1lm2A15 ALA 48 HB3 0.02 0.02 -0.09 -0.04 1.41 1.32 1lm2A15 CYS 49 H 0.01 0.16 -0.18 -0.55 8.50 7.93 1lm2A15 CYS 49 HA -0.07 0.12 0.89 -0.75 4.58 4.77 1lm2A15 CYS 49 HB2 0.01 0.29 0.29 -0.04 2.97 3.52 1lm2A15 CYS 49 HB3 0.08 0.04 0.08 -0.04 2.97 3.12 1lm2A15 LYS 50 H -0.00 0.09 0.08 -0.55 8.42 8.04 1lm2A15 LYS 50 HA -0.02 0.01 0.35 -0.75 4.32 3.90 1lm2A15 LYS 50 HB2 -0.01 0.22 -0.47 -0.04 1.87 1.58 1lm2A15 LYS 50 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 1lm2A15 LYS 50 HG2 -0.07 -0.10 0.04 -0.04 1.46 1.29 1lm2A15 LYS 50 HG3 -0.01 0.24 -0.02 -0.04 1.46 1.64 1lm2A15 LYS 50 HD2 -0.02 0.05 -0.04 -0.04 1.69 1.63 1lm2A15 LYS 50 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.61 1lm2A15 LYS 50 HE2 -0.00 0.03 0.05 -0.04 2.99 3.02 1lm2A15 LYS 50 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1lm2A15 THR 51 H -0.02 0.08 0.22 -0.55 8.28 8.00 1lm2A15 THR 51 HA -0.02 -0.05 0.40 -0.75 4.39 3.97 1lm2A15 THR 51 HB -0.02 -0.09 0.16 -0.04 4.32 4.33 1lm2A15 THR 51 HG23 -0.05 0.09 0.05 -0.04 1.22 1.27 1lm2A15 CYS 52 H -0.08 0.48 -0.25 -0.55 8.50 8.10 1lm2A15 CYS 52 HA -0.15 -0.01 0.24 -0.75 4.58 3.90 1lm2A15 CYS 52 HB2 -0.20 0.20 0.10 -0.04 2.97 3.03 1lm2A15 CYS 52 HB3 -0.64 -0.07 -0.09 -0.04 2.97 2.12 1lm2A15 HIS 53 H -0.25 0.05 0.03 -0.55 8.41 7.69 1lm2A15 HIS 53 HA -0.06 -0.04 0.37 -0.75 4.63 4.14 1lm2A15 HIS 53 HB2 -0.05 0.44 0.18 -0.04 3.26 3.79 1lm2A15 HIS 53 HB3 -0.04 -0.08 -0.11 -0.04 3.20 2.93 1lm2A15 HIS 53 HD2 -0.06 0.04 0.07 -0.04 6.97 6.98 1lm2A15 HIS 53 HE1 -0.08 -0.06 -0.05 -0.04 7.75 7.52 1lm2A15 LYS 54 H 0.05 1.09 -0.20 -0.55 8.42 8.80 1lm2A15 LYS 54 HA 0.01 -0.09 0.30 -0.75 4.32 3.79 1lm2A15 LYS 54 HB2 -0.00 0.33 0.18 -0.04 1.87 2.34 1lm2A15 LYS 54 HB3 -0.00 -0.12 0.11 -0.04 1.79 1.73 1lm2A15 LYS 54 HG2 0.01 -0.15 0.03 -0.04 1.46 1.30 1lm2A15 LYS 54 HG3 0.02 0.20 0.12 -0.04 1.46 1.75 1lm2A15 LYS 54 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1lm2A15 LYS 54 HD3 -0.01 -0.10 0.01 -0.04 1.68 1.55 1lm2A15 LYS 54 HE2 -0.01 -0.01 0.15 -0.04 2.99 3.08 1lm2A15 LYS 54 HE3 -0.02 0.00 0.07 -0.04 2.99 3.01 1lm2A15 SER 55 H 0.00 0.36 0.22 -0.55 8.46 8.50 1lm2A15 SER 55 HA -0.01 0.02 0.33 -0.75 4.49 4.08 1lm2A15 SER 55 HB2 -0.03 0.08 -0.66 -0.04 3.95 3.30 1lm2A15 SER 55 HB3 -0.03 -0.08 -0.15 -0.04 3.93 3.63 1lm2A15 ASN 56 H -0.01 0.23 0.09 -0.55 8.53 8.29 1lm2A15 ASN 56 HA -0.01 0.19 0.88 -0.75 4.76 5.06 1lm2A15 ASN 56 HB2 -0.02 -0.06 0.26 -0.04 2.88 3.03 1lm2A15 ASN 56 HB3 -0.02 0.01 0.06 -0.04 2.79 2.80 1lm2A15 ASN 56 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 1lm2A15 ASN 56 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.65 1lm2A15 ASN 57 H 0.01 0.26 0.26 -0.55 8.53 8.52 1lm2A15 ASN 57 HA 0.00 0.08 0.33 -0.75 4.76 4.41 1lm2A15 ASN 57 HB2 -0.00 0.21 0.14 -0.04 2.88 3.19 1lm2A15 ASN 57 HB3 0.00 -0.06 -0.19 -0.04 2.79 2.49 1lm2A15 ASN 57 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.01 1lm2A15 ASN 57 HD22 -0.01 0.06 0.10 -0.04 7.74 7.85 1lm2A15 GLY 58 H -0.01 0.20 0.10 -0.55 8.43 8.17 1lm2A15 GLY 58 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 1lm2A15 GLY 58 HA3 -0.05 0.24 0.90 -0.51 4.01 4.59 1lm2A15 PRO 59 HA -0.10 -0.10 0.50 -0.51 4.44 4.23 1lm2A15 PRO 59 HB2 -0.20 0.15 -0.02 -0.04 2.28 2.16 1lm2A15 PRO 59 HB3 -0.20 -0.17 -0.08 -0.04 2.02 1.53 1lm2A15 PRO 59 HG2 -1.36 0.08 0.03 -0.04 2.03 0.75 1lm2A15 PRO 59 HG3 -0.64 0.02 -0.03 -0.04 2.03 1.34 1lm2A15 PRO 59 HD2 -0.46 0.15 0.11 -0.04 3.68 3.43 1lm2A15 PRO 59 HD3 -0.33 0.11 0.15 -0.04 3.65 3.55 1lm2A15 THR 60 H -0.04 -0.12 0.15 -0.55 8.28 7.72 1lm2A15 THR 60 HA -0.01 0.29 0.79 -0.75 4.39 4.70 1lm2A15 THR 60 HB -0.01 0.00 -0.35 -0.04 4.32 3.93 1lm2A15 THR 60 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1lm2A15 LYS 61 H -0.02 -0.09 0.07 -0.55 8.42 7.83 1lm2A15 LYS 61 HA -0.01 0.15 0.37 -0.75 4.32 4.07 1lm2A15 LYS 61 HB2 -0.01 -0.15 0.17 -0.04 1.87 1.84 1lm2A15 LYS 61 HB3 -0.01 0.04 0.16 -0.04 1.79 1.94 1lm2A15 LYS 61 HG2 -0.01 -0.04 0.10 -0.04 1.46 1.46 1lm2A15 LYS 61 HG3 -0.01 0.02 0.08 -0.04 1.46 1.50 1lm2A15 LYS 61 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1lm2A15 LYS 61 HD3 -0.01 0.04 0.03 -0.04 1.68 1.69 1lm2A15 LYS 61 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1lm2A15 LYS 61 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1lm2A15 CYS 62 H -0.01 -0.03 0.05 -0.55 8.50 7.96 1lm2A15 CYS 62 HA -0.02 0.32 0.83 -0.75 4.58 4.95 1lm2A15 CYS 62 HB2 -0.01 0.07 0.04 -0.04 2.97 3.02 1lm2A15 CYS 62 HB3 -0.01 -0.13 0.20 -0.04 2.97 2.98 1lm2A15 GLY 63 H 0.00 0.06 0.11 -0.55 8.43 8.05 1lm2A15 GLY 63 HA2 0.08 0.06 0.41 -0.51 4.01 4.05 1lm2A15 GLY 63 HA3 0.04 0.08 0.37 -0.51 4.01 4.00 1lm2A15 GLY 64 H -0.00 0.11 -0.01 -0.55 8.43 7.98 1lm2A15 GLY 64 HA2 -0.04 0.04 0.30 -0.51 4.01 3.80 1lm2A15 GLY 64 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 1lm2A15 CYS 65 H -0.05 0.94 0.26 -0.55 8.50 9.10 1lm2A15 CYS 65 HA -0.14 0.14 0.64 -0.75 4.58 4.46 1lm2A15 CYS 65 HB2 -0.30 -0.08 0.03 -0.04 2.97 2.58 1lm2A15 CYS 65 HB3 -0.23 -0.01 0.07 -0.04 2.97 2.76 1lm2A15 HIS 66 H 0.08 0.17 -0.07 -0.55 8.41 8.05 1lm2A15 HIS 66 HA 0.01 0.05 0.29 -0.75 4.63 4.23 1lm2A15 HIS 66 HB2 0.01 -0.07 0.05 -0.04 3.26 3.21 1lm2A15 HIS 66 HB3 0.02 0.14 -0.06 -0.04 3.20 3.25 1lm2A15 HIS 66 HD2 0.05 -0.02 -0.27 -0.04 6.97 6.68 1lm2A15 HIS 66 HE1 0.21 0.01 -0.06 -0.04 7.75 7.87 1lm2A15 ILE 67 H 0.06 0.11 0.16 -0.55 8.25 8.03 1lm2A15 ILE 67 HA 0.03 0.17 0.61 -0.75 4.18 4.24 1lm2A15 ILE 67 HB 0.03 -0.07 0.27 -0.04 1.89 2.08 1lm2A15 ILE 67 HG12 0.01 0.14 0.16 -0.04 1.49 1.75 1lm2A15 ILE 67 HG13 0.01 -0.02 0.11 -0.04 1.21 1.27 1lm2A15 ILE 67 HG23 0.02 -0.00 0.01 -0.04 0.93 0.92 1lm2A15 ILE 67 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1lm2A15 LYS 68 H 0.05 0.38 -0.16 -0.55 8.42 8.12 1lm2A15 LYS 68 HA 0.03 0.13 0.15 -0.75 4.32 3.89 1lm2A15 LYS 68 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1lm2A15 LYS 68 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 1lm2A15 LYS 68 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 1lm2A15 LYS 68 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 1lm2A15 LYS 68 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1lm2A15 LYS 68 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 1lm2A15 LYS 68 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 1lm2A15 LYS 68 HE3 0.01 0.03 0.01 -0.04 2.99 3.00