============================================================================= 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 -0.997 -9.394 0.914 -99.200 -91.000 PHE 15 1.000 0.769 -2.708 2.263 -99.200 -91.000 HIS 17 0.900 1.149 -3.972 8.947 -99.200 -91.000 HIS 20 0.900 5.507 1.468 2.857 -99.200 -91.000 HIS 30 0.900 -3.645 -0.314 9.798 -99.200 -91.000 HIS 45 0.900 -4.927 -1.753 -9.540 -99.200 -91.000 HIS 53 0.900 2.697 4.760 -2.471 -99.200 -91.000 HIS 66 0.900 1.098 -4.116 -8.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm2A17 ALA 1 H -0.04 0.00 0.04 -0.55 8.40 7.85 1lm2A17 ALA 1 HA 0.04 -0.11 0.16 -0.75 4.34 3.67 1lm2A17 ALA 1 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1lm2A17 ASP 2 H 0.09 0.15 0.02 -0.55 8.40 8.10 1lm2A17 ASP 2 HA 0.03 -0.15 0.52 -0.75 4.63 4.27 1lm2A17 ASP 2 HB2 0.01 0.02 -0.23 -0.04 2.71 2.47 1lm2A17 ASP 2 HB3 -0.00 0.26 0.36 -0.04 2.70 3.28 1lm2A17 VAL 3 H -0.02 1.18 -0.03 -0.55 8.24 8.82 1lm2A17 VAL 3 HA -0.06 0.02 0.89 -0.75 4.13 4.23 1lm2A17 VAL 3 HB -0.03 -0.05 -0.04 -0.04 2.12 1.96 1lm2A17 VAL 3 HG13 -0.02 0.04 0.12 -0.04 0.97 1.07 1lm2A17 VAL 3 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.82 1lm2A17 VAL 4 H -0.04 0.16 -0.44 -0.55 8.24 7.37 1lm2A17 VAL 4 HA -0.21 0.24 0.81 -0.75 4.13 4.22 1lm2A17 VAL 4 HB 0.14 -0.07 0.01 -0.04 2.12 2.16 1lm2A17 VAL 4 HG13 -0.66 0.03 -0.12 -0.04 0.97 0.18 1lm2A17 VAL 4 HG23 -0.12 0.00 -0.33 -0.04 0.95 0.47 1lm2A17 THR 5 H -0.15 0.26 -0.13 -0.55 8.28 7.72 1lm2A17 THR 5 HA -0.06 0.18 0.71 -0.75 4.39 4.46 1lm2A17 THR 5 HB -0.06 0.01 0.12 -0.04 4.32 4.34 1lm2A17 THR 5 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.98 1lm2A17 TYR 6 H 0.05 0.50 0.30 -0.55 8.29 8.60 1lm2A17 TYR 6 HA -0.01 0.16 0.92 -0.75 4.56 4.88 1lm2A17 TYR 6 HB2 -0.03 -0.06 0.21 -0.04 3.06 3.15 1lm2A17 TYR 6 HB3 -0.04 0.02 -0.01 -0.04 2.98 2.91 1lm2A17 TYR 6 HD2 -0.08 -0.02 -0.01 -0.04 7.15 7.00 1lm2A17 TYR 6 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 1lm2A17 GLU 7 H 0.09 0.19 0.07 -0.55 8.60 8.41 1lm2A17 GLU 7 HA 0.02 -0.02 0.47 -0.75 4.29 4.01 1lm2A17 GLU 7 HB2 0.03 -0.03 0.17 -0.04 2.09 2.22 1lm2A17 GLU 7 HB3 0.01 0.12 0.06 -0.04 1.99 2.14 1lm2A17 GLU 7 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1lm2A17 GLU 7 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.25 1lm2A17 ASN 8 H -0.03 0.17 0.26 -0.55 8.53 8.39 1lm2A17 ASN 8 HA -0.02 0.19 0.73 -0.75 4.76 4.90 1lm2A17 ASN 8 HB2 -0.12 0.00 -0.33 -0.04 2.88 2.39 1lm2A17 ASN 8 HB3 -0.07 -0.20 -0.06 -0.04 2.79 2.42 1lm2A17 ASN 8 HD21 -0.18 -0.17 -0.09 -0.04 7.03 6.56 1lm2A17 ASN 8 HD22 0.06 -0.00 -0.03 -0.04 7.74 7.72 1lm2A17 LYS 9 H -0.03 0.05 0.09 -0.55 8.42 7.98 1lm2A17 LYS 9 HA -0.01 0.19 0.65 -0.75 4.32 4.40 1lm2A17 LYS 9 HB2 -0.02 0.00 0.11 -0.04 1.87 1.93 1lm2A17 LYS 9 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 1lm2A17 LYS 9 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.40 1lm2A17 LYS 9 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.44 1lm2A17 LYS 9 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1lm2A17 LYS 9 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1lm2A17 LYS 9 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1lm2A17 LYS 9 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1lm2A17 LYS 10 H -0.02 0.04 -0.01 -0.55 8.42 7.88 1lm2A17 LYS 10 HA -0.01 0.27 0.91 -0.75 4.32 4.73 1lm2A17 LYS 10 HB2 0.02 -0.04 0.17 -0.04 1.87 1.97 1lm2A17 LYS 10 HB3 0.01 0.05 0.12 -0.04 1.79 1.93 1lm2A17 LYS 10 HG2 -0.00 -0.05 -0.44 -0.04 1.46 0.93 1lm2A17 LYS 10 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1lm2A17 LYS 10 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1lm2A17 LYS 10 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1lm2A17 LYS 10 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1lm2A17 LYS 10 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1lm2A17 GLY 11 H -0.05 0.42 -0.31 -0.55 8.43 7.94 1lm2A17 GLY 11 HA2 -0.07 0.17 0.23 -0.51 4.01 3.83 1lm2A17 GLY 11 HA3 -0.21 0.07 0.54 -0.51 4.01 3.91 1lm2A17 ASN 12 H -0.17 0.15 0.03 -0.55 8.53 8.00 1lm2A17 ASN 12 HA -0.06 0.03 0.64 -0.75 4.76 4.62 1lm2A17 ASN 12 HB2 -0.03 -0.01 -0.19 -0.04 2.88 2.61 1lm2A17 ASN 12 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 1lm2A17 ASN 12 HD21 -0.01 -0.02 0.10 -0.04 7.03 7.05 1lm2A17 ASN 12 HD22 -0.03 0.54 0.27 -0.04 7.74 8.48 1lm2A17 VAL 13 H -0.01 0.35 0.14 -0.55 8.24 8.17 1lm2A17 VAL 13 HA 0.12 0.15 0.65 -0.75 4.13 4.30 1lm2A17 VAL 13 HB 0.24 -0.02 0.04 -0.04 2.12 2.34 1lm2A17 VAL 13 HG13 0.16 0.01 0.19 -0.04 0.97 1.28 1lm2A17 VAL 13 HG23 0.19 -0.01 -0.06 -0.04 0.95 1.02 1lm2A17 THR 14 H 0.11 0.26 0.09 -0.55 8.28 8.19 1lm2A17 THR 14 HA 0.04 0.11 0.77 -0.75 4.39 4.55 1lm2A17 THR 14 HB 0.05 0.05 0.16 -0.04 4.32 4.54 1lm2A17 THR 14 HG23 0.01 -0.01 0.05 -0.04 1.22 1.24 1lm2A17 PHE 15 H 0.19 0.23 -0.39 -0.55 8.34 7.82 1lm2A17 PHE 15 HA -0.09 0.04 0.28 -0.75 4.62 4.09 1lm2A17 PHE 15 HB2 0.01 0.09 0.10 -0.04 3.15 3.31 1lm2A17 PHE 15 HB3 -0.12 -0.11 -0.04 -0.04 3.06 2.75 1lm2A17 PHE 15 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 1lm2A17 PHE 15 HE2 0.06 0.02 -0.01 -0.04 7.38 7.41 1lm2A17 PHE 15 HZ 0.05 0.05 0.00 -0.04 7.32 7.38 1lm2A17 ASP 16 H -1.10 0.26 0.19 -0.55 8.40 7.21 1lm2A17 ASP 16 HA -0.18 0.22 1.11 -0.75 4.63 5.02 1lm2A17 ASP 16 HB2 -0.91 0.03 0.09 -0.04 2.71 1.88 1lm2A17 ASP 16 HB3 -0.12 -0.35 0.08 -0.04 2.70 2.27 1lm2A17 HIS 17 H -0.03 0.85 0.15 -0.55 8.41 8.84 1lm2A17 HIS 17 HA -0.16 0.26 0.98 -0.75 4.63 4.95 1lm2A17 HIS 17 HB2 -0.07 0.02 -0.22 -0.04 3.26 2.96 1lm2A17 HIS 17 HB3 -0.04 -0.14 -0.01 -0.04 3.20 2.96 1lm2A17 HIS 17 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1lm2A17 HIS 17 HE1 0.27 0.05 0.02 -0.04 7.75 8.05 1lm2A17 LYS 18 H 0.02 0.30 0.43 -0.55 8.42 8.62 1lm2A17 LYS 18 HA -0.04 0.23 0.88 -0.75 4.32 4.64 1lm2A17 LYS 18 HB2 0.01 -0.08 0.13 -0.04 1.87 1.89 1lm2A17 LYS 18 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 1lm2A17 LYS 18 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.46 1lm2A17 LYS 18 HG3 -0.02 0.02 0.11 -0.04 1.46 1.54 1lm2A17 LYS 18 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1lm2A17 LYS 18 HD3 0.00 0.01 0.01 -0.04 1.68 1.65 1lm2A17 LYS 18 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1lm2A17 LYS 18 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1lm2A17 ALA 19 H -0.01 0.15 0.19 -0.55 8.40 8.19 1lm2A17 ALA 19 HA 0.03 0.19 0.50 -0.75 4.34 4.30 1lm2A17 ALA 19 HB3 0.04 0.05 0.09 -0.04 1.41 1.56 1lm2A17 HIS 20 H 0.06 -0.06 -0.49 -0.55 8.41 7.37 1lm2A17 HIS 20 HA -0.03 0.22 0.67 -0.75 4.63 4.74 1lm2A17 HIS 20 HB2 -0.17 0.18 -0.03 -0.04 3.26 3.20 1lm2A17 HIS 20 HB3 -0.09 -0.01 -0.03 -0.04 3.20 3.03 1lm2A17 HIS 20 HD2 -0.06 0.04 0.04 -0.04 6.97 6.95 1lm2A17 HIS 20 HE1 0.05 0.07 -0.03 -0.04 7.75 7.80 1lm2A17 ALA 21 H 0.00 0.25 -0.26 -0.55 8.40 7.85 1lm2A17 ALA 21 HA -0.02 -0.39 0.36 -0.75 4.34 3.54 1lm2A17 ALA 21 HB3 -0.08 0.03 0.15 -0.04 1.41 1.47 1lm2A17 GLU 22 H -0.00 0.06 -1.14 -0.55 8.60 6.97 1lm2A17 GLU 22 HA -0.01 0.01 0.27 -0.75 4.29 3.81 1lm2A17 GLU 22 HB2 -0.01 0.08 0.02 -0.04 2.09 2.15 1lm2A17 GLU 22 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 1lm2A17 GLU 22 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1lm2A17 GLU 22 HG3 0.01 -0.02 0.14 -0.04 2.34 2.43 1lm2A17 LYS 23 H -0.04 0.25 -0.01 -0.55 8.42 8.07 1lm2A17 LYS 23 HA -0.03 0.14 0.66 -0.75 4.32 4.34 1lm2A17 LYS 23 HB2 -0.10 -0.05 0.18 -0.04 1.87 1.86 1lm2A17 LYS 23 HB3 -0.06 -0.00 0.01 -0.04 1.79 1.69 1lm2A17 LYS 23 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.27 1lm2A17 LYS 23 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 1lm2A17 LYS 23 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1lm2A17 LYS 23 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 1lm2A17 LYS 23 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1lm2A17 LYS 23 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1lm2A17 LEU 24 H -0.06 0.30 0.00 -0.55 8.37 8.07 1lm2A17 LEU 24 HA -0.02 0.08 0.31 -0.75 4.35 3.97 1lm2A17 LEU 24 HB2 0.00 -0.18 -0.18 -0.04 1.64 1.24 1lm2A17 LEU 24 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 1lm2A17 LEU 24 HG -0.02 0.10 0.00 -0.04 1.64 1.67 1lm2A17 LEU 24 HD13 -0.24 -0.03 0.03 -0.04 0.93 0.64 1lm2A17 LEU 24 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.91 1lm2A17 GLY 25 H -0.01 -0.18 0.06 -0.55 8.43 7.75 1lm2A17 GLY 25 HA2 -0.01 0.24 0.28 -0.51 4.01 4.01 1lm2A17 GLY 25 HA3 -0.00 0.27 0.87 -0.51 4.01 4.63 1lm2A17 CYS 26 H 0.01 -0.04 0.10 -0.55 8.50 8.02 1lm2A17 CYS 26 HA 0.08 0.01 0.43 -0.75 4.58 4.35 1lm2A17 CYS 26 HB2 0.01 0.11 0.26 -0.04 2.97 3.31 1lm2A17 CYS 26 HB3 -0.03 -0.03 0.07 -0.04 2.97 2.94 1lm2A17 ASP 27 H 0.03 0.83 0.21 -0.55 8.40 8.92 1lm2A17 ASP 27 HA 0.06 0.08 0.05 -0.75 4.63 4.07 1lm2A17 ASP 27 HB2 0.02 0.03 -0.12 -0.04 2.71 2.60 1lm2A17 ASP 27 HB3 0.02 0.01 0.03 -0.04 2.70 2.73 1lm2A17 ALA 28 H 0.03 -0.12 -1.10 -0.55 8.40 6.67 1lm2A17 ALA 28 HA 0.01 0.09 0.23 -0.75 4.34 3.91 1lm2A17 ALA 28 HB3 0.01 -0.04 -0.18 -0.04 1.41 1.17 1lm2A17 CYS 29 H 0.04 0.55 -0.20 -0.55 8.50 8.35 1lm2A17 CYS 29 HA -0.03 0.21 0.94 -0.75 4.58 4.94 1lm2A17 CYS 29 HB2 -0.10 -0.11 0.14 -0.04 2.97 2.86 1lm2A17 CYS 29 HB3 -0.14 -0.01 0.03 -0.04 2.97 2.81 1lm2A17 HIS 30 H 0.12 0.27 0.10 -0.55 8.41 8.35 1lm2A17 HIS 30 HA 0.04 0.17 0.52 -0.75 4.63 4.60 1lm2A17 HIS 30 HB2 0.02 -0.08 -0.17 -0.04 3.26 2.99 1lm2A17 HIS 30 HB3 0.03 -0.05 -0.05 -0.04 3.20 3.09 1lm2A17 HIS 30 HD2 0.06 -0.01 0.06 -0.04 6.97 7.04 1lm2A17 HIS 30 HE1 0.29 -0.03 0.04 -0.04 7.75 8.01 1lm2A17 GLU 31 H 0.14 0.16 -0.25 -0.55 8.60 8.10 1lm2A17 GLU 31 HA 0.05 -0.08 0.33 -0.75 4.29 3.84 1lm2A17 GLU 31 HB2 0.04 0.41 0.07 -0.04 2.09 2.56 1lm2A17 GLU 31 HB3 0.04 -0.02 -0.10 -0.04 1.99 1.87 1lm2A17 GLU 31 HG2 0.03 -0.05 -0.22 -0.04 2.34 2.05 1lm2A17 GLU 31 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 1lm2A17 GLY 32 H 0.03 0.05 0.02 -0.55 8.43 7.98 1lm2A17 GLY 32 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 1lm2A17 GLY 32 HA3 0.02 0.14 0.48 -0.51 4.01 4.14 1lm2A17 THR 33 H 0.01 0.01 0.05 -0.55 8.28 7.80 1lm2A17 THR 33 HA 0.00 0.01 0.42 -0.75 4.39 4.06 1lm2A17 THR 33 HB 0.02 0.27 0.28 -0.04 4.32 4.86 1lm2A17 THR 33 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 1lm2A17 PRO 34 HA 0.08 0.09 0.45 -0.51 4.44 4.55 1lm2A17 PRO 34 HB2 -0.27 0.06 0.01 -0.04 2.28 2.04 1lm2A17 PRO 34 HB3 -0.54 -0.03 0.06 -0.04 2.02 1.48 1lm2A17 PRO 34 HG2 -0.08 0.06 0.02 -0.04 2.03 1.99 1lm2A17 PRO 34 HG3 -0.13 0.01 0.04 -0.04 2.03 1.91 1lm2A17 PRO 34 HD2 -0.02 0.14 0.18 -0.04 3.68 3.93 1lm2A17 PRO 34 HD3 -0.03 0.00 0.18 -0.04 3.65 3.75 1lm2A17 ALA 35 H 0.21 0.25 0.18 -0.55 8.40 8.49 1lm2A17 ALA 35 HA 0.06 0.09 0.40 -0.75 4.34 4.13 1lm2A17 ALA 35 HB3 0.07 0.04 -0.05 -0.04 1.41 1.42 1lm2A17 LYS 36 H 0.06 0.17 0.10 -0.55 8.42 8.20 1lm2A17 LYS 36 HA 0.11 0.06 0.70 -0.75 4.32 4.43 1lm2A17 LYS 36 HB2 0.04 0.12 0.07 -0.04 1.87 2.06 1lm2A17 LYS 36 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 1lm2A17 LYS 36 HG2 0.03 -0.04 0.13 -0.04 1.46 1.54 1lm2A17 LYS 36 HG3 0.03 0.01 0.20 -0.04 1.46 1.66 1lm2A17 LYS 36 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 1lm2A17 LYS 36 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1lm2A17 LYS 36 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1lm2A17 LYS 36 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1lm2A17 ILE 37 H 0.13 0.12 0.19 -0.55 8.25 8.14 1lm2A17 ILE 37 HA 0.03 0.08 0.46 -0.75 4.18 3.99 1lm2A17 ILE 37 HB 0.03 0.01 -0.01 -0.04 1.89 1.87 1lm2A17 ILE 37 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.38 1lm2A17 ILE 37 HG13 0.14 0.09 0.01 -0.04 1.21 1.41 1lm2A17 ILE 37 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.84 1lm2A17 ILE 37 HD13 -0.36 0.02 -0.08 -0.04 0.88 0.42 1lm2A17 ALA 38 H -0.02 0.06 0.07 -0.55 8.40 7.96 1lm2A17 ALA 38 HA -0.04 0.14 0.35 -0.75 4.34 4.04 1lm2A17 ALA 38 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.46 1lm2A17 ILE 39 H -0.07 -0.04 0.01 -0.55 8.25 7.60 1lm2A17 ILE 39 HA -0.10 -0.23 0.32 -0.75 4.18 3.41 1lm2A17 ILE 39 HB -0.14 0.41 -0.10 -0.04 1.89 2.02 1lm2A17 ILE 39 HG12 -0.08 -0.12 -0.20 -0.04 1.49 1.04 1lm2A17 ILE 39 HG13 -0.08 0.05 -0.39 -0.04 1.21 0.76 1lm2A17 ILE 39 HG23 -0.24 -0.00 -0.11 -0.04 0.93 0.53 1lm2A17 ILE 39 HD13 -0.18 0.04 -0.15 -0.04 0.88 0.54 1lm2A17 ASP 40 H -0.14 -0.05 0.07 -0.55 8.40 7.73 1lm2A17 ASP 40 HA -0.22 0.14 0.34 -0.75 4.63 4.13 1lm2A17 ASP 40 HB2 -0.12 0.02 -0.53 -0.04 2.71 2.03 1lm2A17 ASP 40 HB3 -0.12 -0.06 -0.09 -0.04 2.70 2.38 1lm2A17 LYS 41 H -0.12 -0.03 0.02 -0.55 8.42 7.74 1lm2A17 LYS 41 HA -0.20 0.33 0.82 -0.75 4.32 4.51 1lm2A17 LYS 41 HB2 -0.09 -0.02 0.14 -0.04 1.87 1.86 1lm2A17 LYS 41 HB3 -0.11 0.04 0.19 -0.04 1.79 1.88 1lm2A17 LYS 41 HG2 -0.11 0.22 -0.68 -0.04 1.46 0.86 1lm2A17 LYS 41 HG3 -0.08 0.04 -0.15 -0.04 1.46 1.23 1lm2A17 LYS 41 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.59 1lm2A17 LYS 41 HD3 -0.08 0.03 0.03 -0.04 1.68 1.62 1lm2A17 LYS 41 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.89 1lm2A17 LYS 41 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1lm2A17 LYS 42 H -0.10 0.27 0.14 -0.55 8.42 8.17 1lm2A17 LYS 42 HA -0.04 0.14 0.32 -0.75 4.32 3.98 1lm2A17 LYS 42 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 1lm2A17 LYS 42 HB3 -0.03 0.00 0.04 -0.04 1.79 1.77 1lm2A17 LYS 42 HG2 0.01 0.00 -0.07 -0.04 1.46 1.36 1lm2A17 LYS 42 HG3 0.04 0.03 0.06 -0.04 1.46 1.56 1lm2A17 LYS 42 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1lm2A17 LYS 42 HD3 0.00 0.03 -0.00 -0.04 1.68 1.66 1lm2A17 LYS 42 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1lm2A17 LYS 42 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1lm2A17 SER 43 H -0.07 -0.06 -0.69 -0.55 8.46 7.10 1lm2A17 SER 43 HA -0.02 0.14 0.38 -0.75 4.49 4.23 1lm2A17 SER 43 HB2 -0.08 -0.20 0.07 -0.04 3.95 3.71 1lm2A17 SER 43 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.83 1lm2A17 ALA 44 H -0.09 0.02 0.06 -0.55 8.40 7.84 1lm2A17 ALA 44 HA -0.05 0.06 0.35 -0.75 4.34 3.95 1lm2A17 ALA 44 HB3 -0.09 -0.04 0.04 -0.04 1.41 1.28 1lm2A17 HIS 45 H 0.04 0.15 -1.05 -0.55 8.41 7.00 1lm2A17 HIS 45 HA -0.05 0.09 0.76 -0.75 4.63 4.67 1lm2A17 HIS 45 HB2 -0.03 -0.08 0.04 -0.04 3.26 3.15 1lm2A17 HIS 45 HB3 -0.03 0.00 0.12 -0.04 3.20 3.24 1lm2A17 HIS 45 HD2 -0.11 0.04 -0.38 -0.04 6.97 6.47 1lm2A17 HIS 45 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1lm2A17 LYS 46 H 0.03 0.60 -0.09 -0.55 8.42 8.41 1lm2A17 LYS 46 HA 0.02 0.22 0.92 -0.75 4.32 4.72 1lm2A17 LYS 46 HB2 0.01 0.09 0.20 -0.04 1.87 2.13 1lm2A17 LYS 46 HB3 -0.00 -0.16 0.23 -0.04 1.79 1.82 1lm2A17 LYS 46 HG2 0.01 0.07 0.14 -0.04 1.46 1.64 1lm2A17 LYS 46 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 1lm2A17 LYS 46 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1lm2A17 LYS 46 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.64 1lm2A17 LYS 46 HE2 -0.00 -0.14 0.13 -0.04 2.99 2.94 1lm2A17 LYS 46 HE3 0.00 0.05 0.06 -0.04 2.99 3.06 1lm2A17 ASP 47 H -0.00 0.12 0.15 -0.55 8.40 8.12 1lm2A17 ASP 47 HA -0.00 0.38 0.27 -0.75 4.63 4.53 1lm2A17 ASP 47 HB2 -0.01 -0.11 0.08 -0.04 2.71 2.64 1lm2A17 ASP 47 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 1lm2A17 ALA 48 H -0.01 -0.07 -0.69 -0.55 8.40 7.09 1lm2A17 ALA 48 HA -0.02 0.01 0.23 -0.75 4.34 3.80 1lm2A17 ALA 48 HB3 -0.03 -0.07 -0.14 -0.04 1.41 1.12 1lm2A17 CYS 49 H -0.01 0.35 -0.24 -0.55 8.50 8.05 1lm2A17 CYS 49 HA -0.03 0.17 0.89 -0.75 4.58 4.86 1lm2A17 CYS 49 HB2 -0.04 -0.12 0.09 -0.04 2.97 2.87 1lm2A17 CYS 49 HB3 -0.02 0.05 0.20 -0.04 2.97 3.16 1lm2A17 LYS 50 H -0.01 0.22 -0.01 -0.55 8.42 8.07 1lm2A17 LYS 50 HA 0.01 -0.17 0.32 -0.75 4.32 3.72 1lm2A17 LYS 50 HB2 -0.01 0.12 -0.08 -0.04 1.87 1.86 1lm2A17 LYS 50 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.71 1lm2A17 LYS 50 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.38 1lm2A17 LYS 50 HG3 -0.04 0.12 0.04 -0.04 1.46 1.54 1lm2A17 LYS 50 HD2 -0.03 0.07 0.03 -0.04 1.69 1.71 1lm2A17 LYS 50 HD3 0.00 -0.07 0.02 -0.04 1.68 1.58 1lm2A17 LYS 50 HE2 -0.04 -0.15 0.06 -0.04 2.99 2.82 1lm2A17 LYS 50 HE3 -0.06 -0.02 0.05 -0.04 2.99 2.92 1lm2A17 THR 51 H 0.01 -0.15 0.25 -0.55 8.28 7.85 1lm2A17 THR 51 HA 0.01 -0.00 0.44 -0.75 4.39 4.09 1lm2A17 THR 51 HB -0.01 0.29 -0.58 -0.04 4.32 3.99 1lm2A17 THR 51 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 1lm2A17 CYS 52 H -0.02 0.41 0.13 -0.55 8.50 8.47 1lm2A17 CYS 52 HA 0.04 0.25 0.94 -0.75 4.58 5.05 1lm2A17 CYS 52 HB2 0.01 0.12 -0.00 -0.04 2.97 3.06 1lm2A17 CYS 52 HB3 -0.00 0.04 0.17 -0.04 2.97 3.13 1lm2A17 HIS 53 H 0.11 0.05 -0.21 -0.55 8.41 7.82 1lm2A17 HIS 53 HA 0.01 0.19 0.74 -0.75 4.63 4.83 1lm2A17 HIS 53 HB2 0.03 -0.06 -0.13 -0.04 3.26 3.07 1lm2A17 HIS 53 HB3 0.02 -0.05 -0.05 -0.04 3.20 3.08 1lm2A17 HIS 53 HD2 0.05 -0.05 -0.08 -0.04 6.97 6.84 1lm2A17 HIS 53 HE1 0.18 0.01 0.02 -0.04 7.75 7.91 1lm2A17 LYS 54 H 0.09 0.07 0.02 -0.55 8.42 8.05 1lm2A17 LYS 54 HA 0.02 0.03 0.40 -0.75 4.32 4.01 1lm2A17 LYS 54 HB2 0.03 0.07 0.16 -0.04 1.87 2.08 1lm2A17 LYS 54 HB3 0.02 0.10 0.08 -0.04 1.79 1.94 1lm2A17 LYS 54 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 1lm2A17 LYS 54 HG3 0.05 -0.16 0.02 -0.04 1.46 1.32 1lm2A17 LYS 54 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.58 1lm2A17 LYS 54 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 1lm2A17 LYS 54 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.94 1lm2A17 LYS 54 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1lm2A17 SER 55 H 0.00 0.29 0.29 -0.55 8.46 8.49 1lm2A17 SER 55 HA 0.00 0.13 0.47 -0.75 4.49 4.34 1lm2A17 SER 55 HB2 0.02 -0.12 -0.51 -0.04 3.95 3.30 1lm2A17 SER 55 HB3 0.00 0.01 -0.12 -0.04 3.93 3.78 1lm2A17 ASN 56 H -0.02 0.09 0.16 -0.55 8.53 8.21 1lm2A17 ASN 56 HA -0.02 0.29 1.01 -0.75 4.76 5.28 1lm2A17 ASN 56 HB2 -0.03 -0.10 0.16 -0.04 2.88 2.86 1lm2A17 ASN 56 HB3 -0.03 0.05 -0.01 -0.04 2.79 2.76 1lm2A17 ASN 56 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1lm2A17 ASN 56 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.65 1lm2A17 ASN 57 H -0.09 0.03 0.20 -0.55 8.53 8.12 1lm2A17 ASN 57 HA -0.09 0.14 0.42 -0.75 4.76 4.48 1lm2A17 ASN 57 HB2 -0.35 -0.04 0.22 -0.04 2.88 2.67 1lm2A17 ASN 57 HB3 -0.38 -0.07 -0.05 -0.04 2.79 2.25 1lm2A17 ASN 57 HD21 -0.23 -0.12 -0.17 -0.04 7.03 6.46 1lm2A17 ASN 57 HD22 -0.08 0.11 -0.03 -0.04 7.74 7.71 1lm2A17 GLY 58 H -0.10 0.13 -0.08 -0.55 8.43 7.84 1lm2A17 GLY 58 HA2 -0.01 -0.11 0.14 -0.51 4.01 3.52 1lm2A17 GLY 58 HA3 -0.02 0.12 0.16 -0.51 4.01 3.76 1lm2A17 PRO 59 HA -0.01 0.16 0.46 -0.51 4.44 4.54 1lm2A17 PRO 59 HB2 -0.01 -0.06 0.14 -0.04 2.28 2.30 1lm2A17 PRO 59 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1lm2A17 PRO 59 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1lm2A17 PRO 59 HG3 0.13 0.08 0.01 -0.04 2.03 2.21 1lm2A17 PRO 59 HD2 0.03 0.13 0.03 -0.04 3.68 3.82 1lm2A17 PRO 59 HD3 0.03 0.03 0.01 -0.04 3.65 3.67 1lm2A17 THR 60 H -0.02 0.16 0.06 -0.55 8.28 7.93 1lm2A17 THR 60 HA -0.03 0.06 0.40 -0.75 4.39 4.07 1lm2A17 THR 60 HB -0.01 0.28 0.12 -0.04 4.32 4.67 1lm2A17 THR 60 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1lm2A17 LYS 61 H -0.01 1.01 0.02 -0.55 8.42 8.89 1lm2A17 LYS 61 HA -0.00 0.14 0.50 -0.75 4.32 4.20 1lm2A17 LYS 61 HB2 0.00 -0.04 0.03 -0.04 1.87 1.83 1lm2A17 LYS 61 HB3 0.00 0.01 0.16 -0.04 1.79 1.92 1lm2A17 LYS 61 HG2 -0.00 -0.09 0.08 -0.04 1.46 1.40 1lm2A17 LYS 61 HG3 -0.00 0.22 0.15 -0.04 1.46 1.79 1lm2A17 LYS 61 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1lm2A17 LYS 61 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1lm2A17 LYS 61 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1lm2A17 LYS 61 HE3 -0.00 0.08 0.04 -0.04 2.99 3.06 1lm2A17 CYS 62 H -0.01 -0.08 -1.00 -0.55 8.50 6.86 1lm2A17 CYS 62 HA -0.01 -0.07 0.23 -0.75 4.58 3.99 1lm2A17 CYS 62 HB2 0.02 0.11 -0.46 -0.04 2.97 2.60 1lm2A17 CYS 62 HB3 0.05 0.12 0.16 -0.04 2.97 3.26 1lm2A17 GLY 63 H 0.03 0.55 -0.60 -0.55 8.43 7.86 1lm2A17 GLY 63 HA2 0.05 0.09 0.25 -0.51 4.01 3.90 1lm2A17 GLY 63 HA3 0.03 0.08 0.17 -0.51 4.01 3.77 1lm2A17 GLY 64 H 0.02 -0.19 -1.02 -0.55 8.43 6.69 1lm2A17 GLY 64 HA2 -0.00 0.14 0.16 -0.51 4.01 3.79 1lm2A17 GLY 64 HA3 0.01 -0.21 0.13 -0.51 4.01 3.43 1lm2A17 CYS 65 H 0.08 0.06 -0.10 -0.55 8.50 7.99 1lm2A17 CYS 65 HA 0.12 0.26 0.93 -0.75 4.58 5.14 1lm2A17 CYS 65 HB2 0.22 -0.06 -0.04 -0.04 2.97 3.05 1lm2A17 CYS 65 HB3 0.24 0.02 -0.06 -0.04 2.97 3.12 1lm2A17 HIS 66 H 0.18 0.01 0.05 -0.55 8.41 8.10 1lm2A17 HIS 66 HA 0.06 -0.05 0.34 -0.75 4.63 4.22 1lm2A17 HIS 66 HB2 0.05 -0.01 0.07 -0.04 3.26 3.34 1lm2A17 HIS 66 HB3 0.05 0.09 -0.15 -0.04 3.20 3.14 1lm2A17 HIS 66 HD2 0.10 0.06 -0.05 -0.04 6.97 7.03 1lm2A17 HIS 66 HE1 0.06 -0.01 -0.07 -0.04 7.75 7.69 1lm2A17 ILE 67 H 0.04 0.08 0.18 -0.55 8.25 8.00 1lm2A17 ILE 67 HA 0.05 0.12 0.33 -0.75 4.18 3.92 1lm2A17 ILE 67 HB 0.02 0.10 0.19 -0.04 1.89 2.16 1lm2A17 ILE 67 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.32 1lm2A17 ILE 67 HG13 0.02 0.06 0.02 -0.04 1.21 1.27 1lm2A17 ILE 67 HG23 -0.01 -0.05 0.09 -0.04 0.93 0.92 1lm2A17 ILE 67 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.85 1lm2A17 LYS 68 H 0.04 0.32 0.14 -0.55 8.42 8.38 1lm2A17 LYS 68 HA 0.03 0.14 0.37 -0.75 4.32 4.10 1lm2A17 LYS 68 HB2 0.07 0.04 -0.56 -0.04 1.87 1.38 1lm2A17 LYS 68 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 1lm2A17 LYS 68 HG2 0.03 0.04 0.07 -0.04 1.46 1.56 1lm2A17 LYS 68 HG3 0.05 -0.01 -0.05 -0.04 1.46 1.41 1lm2A17 LYS 68 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1lm2A17 LYS 68 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1lm2A17 LYS 68 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1lm2A17 LYS 68 HE3 0.02 0.01 0.00 -0.04 2.99 2.98