============================================================================= 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 -1.475 -8.987 -0.274 -99.200 -91.000 PHE 15 1.000 0.590 -4.808 0.339 -99.200 -91.000 HIS 17 0.900 1.536 -4.486 8.835 -99.200 -91.000 HIS 20 0.900 5.390 1.163 2.541 -99.200 -91.000 HIS 30 0.900 -4.048 -0.698 9.691 -99.200 -91.000 HIS 45 0.900 -4.971 -1.824 -9.283 -99.200 -91.000 HIS 53 0.900 3.596 5.292 -2.492 -99.200 -91.000 HIS 66 0.900 1.255 -4.912 -9.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm2A2 ALA 1 H -0.08 0.00 0.06 -0.55 8.40 7.83 1lm2A2 ALA 1 HA -0.02 -0.00 0.13 -0.75 4.34 3.69 1lm2A2 ALA 1 HB3 -0.29 -0.05 0.01 -0.04 1.41 1.04 1lm2A2 ASP 2 H 0.13 -0.01 0.07 -0.55 8.40 8.04 1lm2A2 ASP 2 HA 0.07 0.02 0.33 -0.75 4.63 4.30 1lm2A2 ASP 2 HB2 0.02 0.05 -0.39 -0.04 2.71 2.35 1lm2A2 ASP 2 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 1lm2A2 VAL 3 H 0.11 0.28 0.08 -0.55 8.24 8.16 1lm2A2 VAL 3 HA 0.12 -0.22 0.49 -0.75 4.13 3.77 1lm2A2 VAL 3 HB 0.05 0.14 -0.09 -0.04 2.12 2.18 1lm2A2 VAL 3 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1lm2A2 VAL 3 HG23 0.04 0.05 0.10 -0.04 0.95 1.10 1lm2A2 VAL 4 H 0.16 0.09 -0.14 -0.55 8.24 7.79 1lm2A2 VAL 4 HA -0.01 0.26 0.94 -0.75 4.13 4.56 1lm2A2 VAL 4 HB 0.25 -0.07 0.01 -0.04 2.12 2.26 1lm2A2 VAL 4 HG13 -0.42 0.02 -0.20 -0.04 0.97 0.33 1lm2A2 VAL 4 HG23 0.12 0.03 -0.11 -0.04 0.95 0.95 1lm2A2 THR 5 H -0.19 0.27 0.12 -0.55 8.28 7.93 1lm2A2 THR 5 HA -0.08 0.07 0.94 -0.75 4.39 4.56 1lm2A2 THR 5 HB -0.08 0.03 0.09 -0.04 4.32 4.32 1lm2A2 THR 5 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.00 1lm2A2 TYR 6 H -0.08 0.26 -0.21 -0.55 8.29 7.71 1lm2A2 TYR 6 HA -0.15 0.22 0.89 -0.75 4.56 4.76 1lm2A2 TYR 6 HB2 -0.51 0.31 0.08 -0.04 3.06 2.90 1lm2A2 TYR 6 HB3 -0.20 -0.04 0.08 -0.04 2.98 2.78 1lm2A2 TYR 6 HD2 -1.23 0.06 -0.07 -0.04 7.15 5.86 1lm2A2 TYR 6 HE2 -0.12 -0.00 -0.05 -0.04 6.85 6.64 1lm2A2 GLU 7 H 0.01 0.26 -0.02 -0.55 8.60 8.30 1lm2A2 GLU 7 HA 0.05 0.01 0.73 -0.75 4.29 4.32 1lm2A2 GLU 7 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 1lm2A2 GLU 7 HB3 0.02 0.10 -0.02 -0.04 1.99 2.05 1lm2A2 GLU 7 HG2 0.01 -0.07 -0.16 -0.04 2.34 2.08 1lm2A2 GLU 7 HG3 -0.01 0.00 -0.09 -0.04 2.34 2.20 1lm2A2 ASN 8 H 0.05 0.14 0.01 -0.55 8.53 8.18 1lm2A2 ASN 8 HA 0.02 0.26 0.84 -0.75 4.76 5.12 1lm2A2 ASN 8 HB2 0.01 -0.19 0.05 -0.04 2.88 2.71 1lm2A2 ASN 8 HB3 0.03 0.08 -0.14 -0.04 2.79 2.72 1lm2A2 ASN 8 HD21 0.09 -0.02 -0.31 -0.04 7.03 6.74 1lm2A2 ASN 8 HD22 0.18 0.27 0.07 -0.04 7.74 8.22 1lm2A2 LYS 9 H -0.00 0.10 0.06 -0.55 8.42 8.02 1lm2A2 LYS 9 HA -0.00 0.16 0.44 -0.75 4.32 4.17 1lm2A2 LYS 9 HB2 -0.01 -0.06 0.17 -0.04 1.87 1.92 1lm2A2 LYS 9 HB3 -0.02 0.06 0.02 -0.04 1.79 1.81 1lm2A2 LYS 9 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1lm2A2 LYS 9 HG3 -0.00 0.06 0.01 -0.04 1.46 1.48 1lm2A2 LYS 9 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 1lm2A2 LYS 9 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.61 1lm2A2 LYS 9 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1lm2A2 LYS 9 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1lm2A2 LYS 10 H -0.04 0.01 0.01 -0.55 8.42 7.85 1lm2A2 LYS 10 HA -0.05 0.07 0.32 -0.75 4.32 3.90 1lm2A2 LYS 10 HB2 -0.09 -0.03 0.12 -0.04 1.87 1.83 1lm2A2 LYS 10 HB3 -0.20 -0.07 0.09 -0.04 1.79 1.57 1lm2A2 LYS 10 HG2 -0.21 -0.01 -0.05 -0.04 1.46 1.14 1lm2A2 LYS 10 HG3 -0.10 0.05 -0.03 -0.04 1.46 1.34 1lm2A2 LYS 10 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 1lm2A2 LYS 10 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.56 1lm2A2 LYS 10 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1lm2A2 LYS 10 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1lm2A2 GLY 11 H -0.07 0.09 -0.21 -0.55 8.43 7.69 1lm2A2 GLY 11 HA2 0.04 0.24 0.51 -0.51 4.01 4.30 1lm2A2 GLY 11 HA3 0.06 -0.08 0.14 -0.51 4.01 3.63 1lm2A2 ASN 12 H 0.07 0.23 0.12 -0.55 8.53 8.41 1lm2A2 ASN 12 HA 0.10 0.00 0.58 -0.75 4.76 4.68 1lm2A2 ASN 12 HB2 0.05 -0.04 -0.12 -0.04 2.88 2.73 1lm2A2 ASN 12 HB3 0.04 -0.01 0.16 -0.04 2.79 2.95 1lm2A2 ASN 12 HD21 0.04 -0.09 -0.13 -0.04 7.03 6.81 1lm2A2 ASN 12 HD22 0.04 0.07 0.01 -0.04 7.74 7.81 1lm2A2 VAL 13 H 0.08 0.68 0.24 -0.55 8.24 8.69 1lm2A2 VAL 13 HA 0.02 0.25 0.87 -0.75 4.13 4.51 1lm2A2 VAL 13 HB -0.31 0.02 -0.09 -0.04 2.12 1.70 1lm2A2 VAL 13 HG13 -0.02 -0.01 0.11 -0.04 0.97 1.01 1lm2A2 VAL 13 HG23 0.10 0.00 -0.08 -0.04 0.95 0.94 1lm2A2 THR 14 H 0.07 0.22 -0.09 -0.55 8.28 7.94 1lm2A2 THR 14 HA 0.05 -0.20 0.52 -0.75 4.39 4.01 1lm2A2 THR 14 HB 0.07 0.06 0.10 -0.04 4.32 4.50 1lm2A2 THR 14 HG23 0.05 0.04 0.07 -0.04 1.22 1.34 1lm2A2 PHE 15 H 0.19 0.90 0.45 -0.55 8.34 9.33 1lm2A2 PHE 15 HA 0.08 0.28 0.91 -0.75 4.62 5.14 1lm2A2 PHE 15 HB2 0.04 -0.05 0.06 -0.04 3.15 3.15 1lm2A2 PHE 15 HB3 0.04 -0.19 0.13 -0.04 3.06 2.99 1lm2A2 PHE 15 HD2 0.11 0.08 -0.40 -0.04 7.28 7.03 1lm2A2 PHE 15 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.38 1lm2A2 PHE 15 HZ -0.09 -0.04 -0.06 -0.04 7.32 7.09 1lm2A2 ASP 16 H 0.15 0.31 0.15 -0.55 8.40 8.46 1lm2A2 ASP 16 HA 0.07 0.08 0.79 -0.75 4.63 4.83 1lm2A2 ASP 16 HB2 -0.30 0.07 -0.01 -0.04 2.71 2.42 1lm2A2 ASP 16 HB3 -0.09 -0.29 0.02 -0.04 2.70 2.31 1lm2A2 HIS 17 H 0.16 0.35 -0.19 -0.55 8.41 8.19 1lm2A2 HIS 17 HA 0.10 0.27 0.92 -0.75 4.63 5.17 1lm2A2 HIS 17 HB2 0.07 -0.22 -0.16 -0.04 3.26 2.91 1lm2A2 HIS 17 HB3 0.05 0.15 -0.11 -0.04 3.20 3.24 1lm2A2 HIS 17 HD2 0.06 -0.00 0.07 -0.04 6.97 7.05 1lm2A2 HIS 17 HE1 0.11 0.07 -0.06 -0.04 7.75 7.83 1lm2A2 LYS 18 H 0.12 0.54 0.32 -0.55 8.42 8.85 1lm2A2 LYS 18 HA 0.08 0.20 0.88 -0.75 4.32 4.73 1lm2A2 LYS 18 HB2 0.05 -0.01 0.10 -0.04 1.87 1.96 1lm2A2 LYS 18 HB3 0.04 0.10 0.16 -0.04 1.79 2.05 1lm2A2 LYS 18 HG2 0.03 -0.03 0.12 -0.04 1.46 1.54 1lm2A2 LYS 18 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 1lm2A2 LYS 18 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 1lm2A2 LYS 18 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1lm2A2 LYS 18 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1lm2A2 LYS 18 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1lm2A2 ALA 19 H 0.04 0.02 0.16 -0.55 8.40 8.08 1lm2A2 ALA 19 HA -0.00 0.21 0.51 -0.75 4.34 4.30 1lm2A2 ALA 19 HB3 -0.06 0.03 0.11 -0.04 1.41 1.44 1lm2A2 HIS 20 H 0.10 -0.14 -0.58 -0.55 8.41 7.24 1lm2A2 HIS 20 HA 0.01 0.29 0.75 -0.75 4.63 4.92 1lm2A2 HIS 20 HB2 -0.01 0.15 -0.02 -0.04 3.26 3.34 1lm2A2 HIS 20 HB3 -0.01 -0.01 -0.03 -0.04 3.20 3.11 1lm2A2 HIS 20 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 1lm2A2 HIS 20 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.72 1lm2A2 ALA 21 H 0.15 0.21 -0.23 -0.55 8.40 7.98 1lm2A2 ALA 21 HA 0.07 -0.34 0.38 -0.75 4.34 3.70 1lm2A2 ALA 21 HB3 0.09 0.03 0.16 -0.04 1.41 1.65 1lm2A2 GLU 22 H 0.06 0.22 -0.59 -0.55 8.60 7.75 1lm2A2 GLU 22 HA 0.03 -0.01 0.23 -0.75 4.29 3.78 1lm2A2 GLU 22 HB2 0.02 -0.03 0.03 -0.04 2.09 2.06 1lm2A2 GLU 22 HB3 0.03 0.21 0.07 -0.04 1.99 2.26 1lm2A2 GLU 22 HG2 0.04 0.01 -0.44 -0.04 2.34 1.92 1lm2A2 GLU 22 HG3 0.03 0.05 -0.37 -0.04 2.34 2.01 1lm2A2 LYS 23 H 0.06 0.69 -0.61 -0.55 8.42 8.01 1lm2A2 LYS 23 HA 0.02 0.16 0.91 -0.75 4.32 4.66 1lm2A2 LYS 23 HB2 0.06 0.01 0.12 -0.04 1.87 2.02 1lm2A2 LYS 23 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1lm2A2 LYS 23 HG2 0.02 0.04 -0.23 -0.04 1.46 1.25 1lm2A2 LYS 23 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1lm2A2 LYS 23 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1lm2A2 LYS 23 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 1lm2A2 LYS 23 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.94 1lm2A2 LYS 23 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1lm2A2 LEU 24 H 0.04 0.32 0.05 -0.55 8.37 8.23 1lm2A2 LEU 24 HA -0.02 0.08 0.34 -0.75 4.35 3.99 1lm2A2 LEU 24 HB2 0.02 -0.19 -0.07 -0.04 1.64 1.36 1lm2A2 LEU 24 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.48 1lm2A2 LEU 24 HG -0.10 0.10 0.02 -0.04 1.64 1.62 1lm2A2 LEU 24 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1lm2A2 LEU 24 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 1lm2A2 GLY 25 H 0.04 -0.13 0.11 -0.55 8.43 7.91 1lm2A2 GLY 25 HA2 0.03 0.14 0.22 -0.51 4.01 3.88 1lm2A2 GLY 25 HA3 0.02 0.28 0.86 -0.51 4.01 4.66 1lm2A2 CYS 26 H 0.06 -0.01 0.08 -0.55 8.50 8.09 1lm2A2 CYS 26 HA 0.14 0.01 0.42 -0.75 4.58 4.39 1lm2A2 CYS 26 HB2 0.04 0.09 0.29 -0.04 2.97 3.36 1lm2A2 CYS 26 HB3 0.04 -0.03 0.06 -0.04 2.97 2.99 1lm2A2 ASP 27 H 0.04 0.73 0.06 -0.55 8.40 8.69 1lm2A2 ASP 27 HA 0.07 0.02 0.06 -0.75 4.63 4.02 1lm2A2 ASP 27 HB2 0.02 0.06 -0.00 -0.04 2.71 2.75 1lm2A2 ASP 27 HB3 0.02 0.07 -0.10 -0.04 2.70 2.65 1lm2A2 ALA 28 H 0.03 -0.15 -1.13 -0.55 8.40 6.60 1lm2A2 ALA 28 HA -0.01 0.08 0.25 -0.75 4.34 3.91 1lm2A2 ALA 28 HB3 -0.02 -0.04 -0.15 -0.04 1.41 1.16 1lm2A2 CYS 29 H 0.03 0.49 -0.13 -0.55 8.50 8.34 1lm2A2 CYS 29 HA -0.08 0.23 0.91 -0.75 4.58 4.89 1lm2A2 CYS 29 HB2 -0.09 -0.13 0.12 -0.04 2.97 2.83 1lm2A2 CYS 29 HB3 -0.20 0.00 0.04 -0.04 2.97 2.77 1lm2A2 HIS 30 H 0.17 0.21 0.07 -0.55 8.41 8.32 1lm2A2 HIS 30 HA 0.01 0.15 0.48 -0.75 4.63 4.53 1lm2A2 HIS 30 HB2 0.03 -0.08 -0.21 -0.04 3.26 2.97 1lm2A2 HIS 30 HB3 0.03 -0.03 -0.10 -0.04 3.20 3.05 1lm2A2 HIS 30 HD2 0.05 -0.02 0.05 -0.04 6.97 7.01 1lm2A2 HIS 30 HE1 0.10 -0.06 -0.11 -0.04 7.75 7.63 1lm2A2 GLU 31 H 0.13 0.20 -0.19 -0.55 8.60 8.19 1lm2A2 GLU 31 HA 0.05 0.04 0.57 -0.75 4.29 4.20 1lm2A2 GLU 31 HB2 0.02 0.20 -0.24 -0.04 2.09 2.04 1lm2A2 GLU 31 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1lm2A2 GLU 31 HG2 0.02 -0.02 -0.18 -0.04 2.34 2.12 1lm2A2 GLU 31 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1lm2A2 GLY 32 H 0.04 0.06 -0.03 -0.55 8.43 7.96 1lm2A2 GLY 32 HA2 0.02 -0.07 0.38 -0.51 4.01 3.83 1lm2A2 GLY 32 HA3 0.02 0.10 0.38 -0.51 4.01 4.00 1lm2A2 THR 33 H 0.01 0.00 0.03 -0.55 8.28 7.78 1lm2A2 THR 33 HA -0.01 -0.01 0.41 -0.75 4.39 4.03 1lm2A2 THR 33 HB 0.02 0.29 0.21 -0.04 4.32 4.79 1lm2A2 THR 33 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1lm2A2 PRO 34 HA 0.18 0.12 0.42 -0.51 4.44 4.65 1lm2A2 PRO 34 HB2 -0.30 0.00 0.03 -0.04 2.28 1.96 1lm2A2 PRO 34 HB3 -0.93 -0.02 0.04 -0.04 2.02 1.07 1lm2A2 PRO 34 HG2 -0.14 0.07 -0.02 -0.04 2.03 1.90 1lm2A2 PRO 34 HG3 -0.22 0.01 0.01 -0.04 2.03 1.79 1lm2A2 PRO 34 HD2 -0.04 0.14 0.14 -0.04 3.68 3.88 1lm2A2 PRO 34 HD3 -0.05 0.01 0.15 -0.04 3.65 3.71 1lm2A2 ALA 35 H 0.22 0.05 0.08 -0.55 8.40 8.21 1lm2A2 ALA 35 HA 0.05 0.05 0.40 -0.75 4.34 4.10 1lm2A2 ALA 35 HB3 0.06 0.06 -0.13 -0.04 1.41 1.37 1lm2A2 LYS 36 H 0.18 0.34 0.22 -0.55 8.42 8.61 1lm2A2 LYS 36 HA 0.18 0.05 0.37 -0.75 4.32 4.17 1lm2A2 LYS 36 HB2 0.09 -0.03 0.22 -0.04 1.87 2.11 1lm2A2 LYS 36 HB3 0.08 0.25 -0.18 -0.04 1.79 1.91 1lm2A2 LYS 36 HG2 0.05 0.02 -0.18 -0.04 1.46 1.32 1lm2A2 LYS 36 HG3 0.06 -0.01 -0.36 -0.04 1.46 1.10 1lm2A2 LYS 36 HD2 0.04 -0.05 -0.21 -0.04 1.69 1.43 1lm2A2 LYS 36 HD3 0.06 0.07 0.01 -0.04 1.68 1.78 1lm2A2 LYS 36 HE2 0.06 0.01 0.02 -0.04 2.99 3.04 1lm2A2 LYS 36 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 1lm2A2 ILE 37 H 0.08 0.30 0.19 -0.55 8.25 8.28 1lm2A2 ILE 37 HA -0.02 0.17 0.58 -0.75 4.18 4.15 1lm2A2 ILE 37 HB 0.01 -0.06 -0.14 -0.04 1.89 1.66 1lm2A2 ILE 37 HG12 -0.27 0.19 0.06 -0.04 1.49 1.43 1lm2A2 ILE 37 HG13 -0.18 -0.19 -0.73 -0.04 1.21 0.07 1lm2A2 ILE 37 HG23 -0.07 0.02 -0.12 -0.04 0.93 0.72 1lm2A2 ILE 37 HD13 -0.42 0.01 -0.12 -0.04 0.88 0.31 1lm2A2 ALA 38 H -0.02 0.24 0.06 -0.55 8.40 8.13 1lm2A2 ALA 38 HA 0.01 0.11 0.57 -0.75 4.34 4.27 1lm2A2 ALA 38 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1lm2A2 ILE 39 H 0.02 0.38 0.17 -0.55 8.25 8.28 1lm2A2 ILE 39 HA -0.02 0.03 0.82 -0.75 4.18 4.25 1lm2A2 ILE 39 HB 0.08 0.03 0.05 -0.04 1.89 2.02 1lm2A2 ILE 39 HG12 0.05 -0.19 -1.13 -0.04 1.49 0.18 1lm2A2 ILE 39 HG13 0.22 -0.00 -0.23 -0.04 1.21 1.15 1lm2A2 ILE 39 HG23 -0.10 0.00 -0.10 -0.04 0.93 0.69 1lm2A2 ILE 39 HD13 0.04 0.01 -0.13 -0.04 0.88 0.77 1lm2A2 ASP 40 H -0.08 -0.04 0.01 -0.55 8.40 7.74 1lm2A2 ASP 40 HA -0.12 0.20 0.54 -0.75 4.63 4.50 1lm2A2 ASP 40 HB2 -0.03 0.19 -0.11 -0.04 2.71 2.72 1lm2A2 ASP 40 HB3 -0.04 -0.23 -0.00 -0.04 2.70 2.38 1lm2A2 LYS 41 H -0.08 -0.03 0.01 -0.55 8.42 7.77 1lm2A2 LYS 41 HA -0.24 0.30 0.70 -0.75 4.32 4.33 1lm2A2 LYS 41 HB2 -0.10 0.14 -0.15 -0.04 1.87 1.73 1lm2A2 LYS 41 HB3 -0.08 -0.07 0.15 -0.04 1.79 1.75 1lm2A2 LYS 41 HG2 -0.16 0.03 0.04 -0.04 1.46 1.34 1lm2A2 LYS 41 HG3 -0.16 0.09 0.06 -0.04 1.46 1.41 1lm2A2 LYS 41 HD2 -0.06 0.07 0.02 -0.04 1.69 1.68 1lm2A2 LYS 41 HD3 -0.05 -0.02 0.05 -0.04 1.68 1.61 1lm2A2 LYS 41 HE2 -0.04 -0.06 0.05 -0.04 2.99 2.90 1lm2A2 LYS 41 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 1lm2A2 LYS 42 H -0.08 0.23 0.12 -0.55 8.42 8.14 1lm2A2 LYS 42 HA 0.02 0.15 0.31 -0.75 4.32 4.05 1lm2A2 LYS 42 HB2 -0.02 -0.04 0.15 -0.04 1.87 1.92 1lm2A2 LYS 42 HB3 0.00 0.07 -0.04 -0.04 1.79 1.79 1lm2A2 LYS 42 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1lm2A2 LYS 42 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 1lm2A2 LYS 42 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1lm2A2 LYS 42 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.65 1lm2A2 LYS 42 HE2 0.10 0.08 -0.01 -0.04 2.99 3.12 1lm2A2 LYS 42 HE3 0.08 -0.06 0.01 -0.04 2.99 2.98 1lm2A2 SER 43 H -0.03 -0.02 -0.38 -0.55 8.46 7.49 1lm2A2 SER 43 HA 0.00 0.09 0.36 -0.75 4.49 4.18 1lm2A2 SER 43 HB2 -0.02 -0.20 -0.15 -0.04 3.95 3.54 1lm2A2 SER 43 HB3 -0.01 0.14 -0.04 -0.04 3.93 3.97 1lm2A2 ALA 44 H -0.03 -0.18 -0.06 -0.55 8.40 7.58 1lm2A2 ALA 44 HA 0.01 0.12 0.41 -0.75 4.34 4.13 1lm2A2 ALA 44 HB3 -0.01 -0.05 0.04 -0.04 1.41 1.35 1lm2A2 HIS 45 H 0.09 0.22 -0.95 -0.55 8.41 7.23 1lm2A2 HIS 45 HA -0.01 0.11 0.82 -0.75 4.63 4.78 1lm2A2 HIS 45 HB2 -0.00 -0.11 -0.05 -0.04 3.26 3.06 1lm2A2 HIS 45 HB3 -0.00 -0.02 0.12 -0.04 3.20 3.25 1lm2A2 HIS 45 HD2 0.02 0.08 -0.43 -0.04 6.97 6.59 1lm2A2 HIS 45 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 1lm2A2 LYS 46 H 0.05 0.62 -0.07 -0.55 8.42 8.47 1lm2A2 LYS 46 HA 0.02 0.20 0.92 -0.75 4.32 4.70 1lm2A2 LYS 46 HB2 0.02 0.08 0.09 -0.04 1.87 2.01 1lm2A2 LYS 46 HB3 0.00 -0.15 0.24 -0.04 1.79 1.84 1lm2A2 LYS 46 HG2 0.00 -0.05 0.13 -0.04 1.46 1.50 1lm2A2 LYS 46 HG3 0.01 0.10 0.09 -0.04 1.46 1.62 1lm2A2 LYS 46 HD2 0.01 -0.07 -0.12 -0.04 1.69 1.47 1lm2A2 LYS 46 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1lm2A2 LYS 46 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1lm2A2 LYS 46 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1lm2A2 ASP 47 H -0.00 0.08 0.16 -0.55 8.40 8.09 1lm2A2 ASP 47 HA -0.02 0.35 0.28 -0.75 4.63 4.49 1lm2A2 ASP 47 HB2 -0.01 -0.11 0.15 -0.04 2.71 2.70 1lm2A2 ASP 47 HB3 -0.02 0.04 -0.11 -0.04 2.70 2.58 1lm2A2 ALA 48 H -0.01 -0.05 -0.65 -0.55 8.40 7.14 1lm2A2 ALA 48 HA -0.04 -0.04 0.27 -0.75 4.34 3.78 1lm2A2 ALA 48 HB3 -0.02 -0.05 -0.04 -0.04 1.41 1.26 1lm2A2 CYS 49 H -0.03 0.30 -0.22 -0.55 8.50 8.01 1lm2A2 CYS 49 HA -0.11 0.13 0.88 -0.75 4.58 4.73 1lm2A2 CYS 49 HB2 -0.05 0.02 0.13 -0.04 2.97 3.03 1lm2A2 CYS 49 HB3 -0.07 -0.05 0.17 -0.04 2.97 2.98 1lm2A2 LYS 50 H -0.04 0.18 -0.01 -0.55 8.42 7.99 1lm2A2 LYS 50 HA -0.04 -0.12 0.31 -0.75 4.32 3.72 1lm2A2 LYS 50 HB2 -0.03 0.09 -0.04 -0.04 1.87 1.85 1lm2A2 LYS 50 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 1lm2A2 LYS 50 HG2 -0.09 -0.07 0.07 -0.04 1.46 1.34 1lm2A2 LYS 50 HG3 -0.08 0.05 0.07 -0.04 1.46 1.45 1lm2A2 LYS 50 HD2 -0.05 -0.08 0.05 -0.04 1.69 1.57 1lm2A2 LYS 50 HD3 -0.09 0.27 0.15 -0.04 1.68 1.96 1lm2A2 LYS 50 HE2 -0.08 0.17 0.11 -0.04 2.99 3.15 1lm2A2 LYS 50 HE3 -0.05 -0.06 0.05 -0.04 2.99 2.90 1lm2A2 THR 51 H 0.01 -0.06 0.11 -0.55 8.28 7.79 1lm2A2 THR 51 HA -0.01 0.00 0.44 -0.75 4.39 4.07 1lm2A2 THR 51 HB -0.03 0.32 -0.40 -0.04 4.32 4.18 1lm2A2 THR 51 HG23 -0.02 -0.04 -0.07 -0.04 1.22 1.04 1lm2A2 CYS 52 H -0.00 0.43 0.09 -0.55 8.50 8.47 1lm2A2 CYS 52 HA -0.02 0.16 0.72 -0.75 4.58 4.68 1lm2A2 CYS 52 HB2 -0.03 0.08 0.08 -0.04 2.97 3.06 1lm2A2 CYS 52 HB3 -0.04 0.06 0.20 -0.04 2.97 3.16 1lm2A2 HIS 53 H 0.04 0.30 -0.36 -0.55 8.41 7.84 1lm2A2 HIS 53 HA -0.04 0.08 0.55 -0.75 4.63 4.47 1lm2A2 HIS 53 HB2 -0.06 -0.04 -0.33 -0.04 3.26 2.80 1lm2A2 HIS 53 HB3 -0.04 0.00 -0.16 -0.04 3.20 2.97 1lm2A2 HIS 53 HD2 -0.13 0.09 -0.04 -0.04 6.97 6.85 1lm2A2 HIS 53 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 1lm2A2 LYS 54 H 0.06 0.15 -0.03 -0.55 8.42 8.05 1lm2A2 LYS 54 HA 0.03 0.07 0.42 -0.75 4.32 4.08 1lm2A2 LYS 54 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 1lm2A2 LYS 54 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1lm2A2 LYS 54 HG2 0.01 -0.11 0.05 -0.04 1.46 1.37 1lm2A2 LYS 54 HG3 0.01 0.10 0.16 -0.04 1.46 1.68 1lm2A2 LYS 54 HD2 -0.00 0.03 0.06 -0.04 1.69 1.73 1lm2A2 LYS 54 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1lm2A2 LYS 54 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 1lm2A2 LYS 54 HE3 -0.01 0.04 -0.17 -0.04 2.99 2.82 1lm2A2 SER 55 H -0.00 0.41 0.06 -0.55 8.46 8.39 1lm2A2 SER 55 HA -0.01 0.10 0.41 -0.75 4.49 4.24 1lm2A2 SER 55 HB2 -0.01 0.15 -0.35 -0.04 3.95 3.70 1lm2A2 SER 55 HB3 -0.03 -0.13 -0.10 -0.04 3.93 3.63 1lm2A2 ASN 56 H -0.05 0.07 0.03 -0.55 8.53 8.03 1lm2A2 ASN 56 HA -0.02 0.23 0.79 -0.75 4.76 5.00 1lm2A2 ASN 56 HB2 -0.05 -0.01 0.04 -0.04 2.88 2.82 1lm2A2 ASN 56 HB3 -0.08 -0.07 0.11 -0.04 2.79 2.72 1lm2A2 ASN 56 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 1lm2A2 ASN 56 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.67 1lm2A2 ASN 57 H -0.09 0.04 0.13 -0.55 8.53 8.06 1lm2A2 ASN 57 HA -0.02 0.04 0.33 -0.75 4.76 4.36 1lm2A2 ASN 57 HB2 0.04 0.09 0.16 -0.04 2.88 3.13 1lm2A2 ASN 57 HB3 0.13 0.05 -0.02 -0.04 2.79 2.91 1lm2A2 ASN 57 HD21 -0.39 -0.08 0.17 -0.04 7.03 6.69 1lm2A2 ASN 57 HD22 -0.72 0.05 0.08 -0.04 7.74 7.11 1lm2A2 GLY 58 H 0.05 0.10 -0.22 -0.55 8.43 7.82 1lm2A2 GLY 58 HA2 0.02 0.00 0.20 -0.51 4.01 3.72 1lm2A2 GLY 58 HA3 0.02 0.26 0.77 -0.51 4.01 4.55 1lm2A2 PRO 59 HA 0.02 0.04 0.55 -0.51 4.44 4.54 1lm2A2 PRO 59 HB2 0.02 -0.01 0.14 -0.04 2.28 2.39 1lm2A2 PRO 59 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1lm2A2 PRO 59 HG2 0.05 0.04 0.03 -0.04 2.03 2.12 1lm2A2 PRO 59 HG3 0.03 0.08 0.00 -0.04 2.03 2.11 1lm2A2 PRO 59 HD2 0.07 -0.02 -0.32 -0.04 3.68 3.37 1lm2A2 PRO 59 HD3 0.03 0.27 -0.14 -0.04 3.65 3.78 1lm2A2 THR 60 H 0.01 0.37 0.24 -0.55 8.28 8.35 1lm2A2 THR 60 HA -0.04 0.18 0.75 -0.75 4.39 4.54 1lm2A2 THR 60 HB 0.04 -0.07 -0.24 -0.04 4.32 4.01 1lm2A2 THR 60 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.14 1lm2A2 LYS 61 H -0.01 0.02 -0.10 -0.55 8.42 7.78 1lm2A2 LYS 61 HA -0.05 0.24 0.88 -0.75 4.32 4.63 1lm2A2 LYS 61 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.95 1lm2A2 LYS 61 HB3 -0.02 0.00 0.03 -0.04 1.79 1.76 1lm2A2 LYS 61 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.40 1lm2A2 LYS 61 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 1lm2A2 LYS 61 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1lm2A2 LYS 61 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1lm2A2 LYS 61 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1lm2A2 LYS 61 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1lm2A2 CYS 62 H -0.02 0.10 0.13 -0.55 8.50 8.17 1lm2A2 CYS 62 HA 0.03 0.03 0.33 -0.75 4.58 4.22 1lm2A2 CYS 62 HB2 0.00 -0.00 0.14 -0.04 2.97 3.06 1lm2A2 CYS 62 HB3 0.01 0.07 -0.04 -0.04 2.97 2.97 1lm2A2 GLY 63 H 0.07 0.09 0.06 -0.55 8.43 8.10 1lm2A2 GLY 63 HA2 0.04 0.09 0.39 -0.51 4.01 4.02 1lm2A2 GLY 63 HA3 0.03 0.06 0.50 -0.51 4.01 4.08 1lm2A2 GLY 64 H 0.01 0.42 -0.86 -0.55 8.43 7.45 1lm2A2 GLY 64 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1lm2A2 GLY 64 HA3 -0.01 0.11 0.22 -0.51 4.01 3.81 1lm2A2 CYS 65 H -0.06 0.03 -0.08 -0.55 8.50 7.85 1lm2A2 CYS 65 HA -0.02 0.15 0.56 -0.75 4.58 4.52 1lm2A2 CYS 65 HB2 -0.10 0.01 -0.03 -0.04 2.97 2.80 1lm2A2 CYS 65 HB3 -0.10 0.02 0.03 -0.04 2.97 2.87 1lm2A2 HIS 66 H -0.03 -0.06 -0.12 -0.55 8.41 7.65 1lm2A2 HIS 66 HA 0.04 0.16 0.28 -0.75 4.63 4.35 1lm2A2 HIS 66 HB2 0.01 -0.15 0.03 -0.04 3.26 3.11 1lm2A2 HIS 66 HB3 0.02 -0.02 -0.14 -0.04 3.20 3.02 1lm2A2 HIS 66 HD2 0.06 -0.03 -0.06 -0.04 6.97 6.90 1lm2A2 HIS 66 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 1lm2A2 ILE 67 H 0.13 0.22 0.08 -0.55 8.25 8.13 1lm2A2 ILE 67 HA 0.06 0.13 0.88 -0.75 4.18 4.50 1lm2A2 ILE 67 HB 0.05 -0.02 0.17 -0.04 1.89 2.05 1lm2A2 ILE 67 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.44 1lm2A2 ILE 67 HG13 0.05 0.22 -0.80 -0.04 1.21 0.63 1lm2A2 ILE 67 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1lm2A2 ILE 67 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 1lm2A2 LYS 68 H 0.04 0.17 -0.04 -0.55 8.42 8.04 1lm2A2 LYS 68 HA 0.01 0.03 0.18 -0.75 4.32 3.80 1lm2A2 LYS 68 HB2 0.02 0.04 -0.29 -0.04 1.87 1.60 1lm2A2 LYS 68 HB3 0.02 0.04 0.10 -0.04 1.79 1.90 1lm2A2 LYS 68 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1lm2A2 LYS 68 HG3 0.01 0.02 -0.01 -0.04 1.46 1.43 1lm2A2 LYS 68 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1lm2A2 LYS 68 HD3 0.01 0.03 0.05 -0.04 1.68 1.72 1lm2A2 LYS 68 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1lm2A2 LYS 68 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96