============================================================================= 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 -1.832 -9.811 0.232 -99.200 -91.000 PHE 15 1.000 -0.008 -5.562 0.338 -99.200 -91.000 HIS 17 0.900 1.624 -3.717 9.700 -99.200 -91.000 HIS 20 0.900 5.858 1.523 2.927 -99.200 -91.000 HIS 30 0.900 -3.795 -0.206 9.911 -99.200 -91.000 HIS 45 0.900 -4.685 -1.277 -9.668 -99.200 -91.000 HIS 53 0.900 3.123 4.410 -2.511 -99.200 -91.000 HIS 66 0.900 1.268 -4.674 -9.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm2A19 ALA 1 H -0.91 0.00 0.01 -0.55 8.40 6.96 1lm2A19 ALA 1 HA -0.08 0.05 0.17 -0.75 4.34 3.71 1lm2A19 ALA 1 HB3 -0.07 -0.01 -0.00 -0.04 1.41 1.28 1lm2A19 ASP 2 H 0.01 0.08 -0.02 -0.55 8.40 7.92 1lm2A19 ASP 2 HA 0.13 0.03 0.41 -0.75 4.63 4.44 1lm2A19 ASP 2 HB2 0.02 0.06 -0.44 -0.04 2.71 2.31 1lm2A19 ASP 2 HB3 0.03 0.04 -0.02 -0.04 2.70 2.72 1lm2A19 VAL 3 H 0.03 0.27 -0.06 -0.55 8.24 7.93 1lm2A19 VAL 3 HA 0.07 -0.05 0.75 -0.75 4.13 4.15 1lm2A19 VAL 3 HB 0.04 -0.06 -0.00 -0.04 2.12 2.06 1lm2A19 VAL 3 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 1lm2A19 VAL 3 HG23 0.01 0.14 0.12 -0.04 0.95 1.17 1lm2A19 VAL 4 H 0.09 -0.08 -0.06 -0.55 8.24 7.65 1lm2A19 VAL 4 HA -0.04 0.10 0.41 -0.75 4.13 3.84 1lm2A19 VAL 4 HB 0.31 -0.03 -0.02 -0.04 2.12 2.34 1lm2A19 VAL 4 HG13 -0.00 0.06 0.11 -0.04 0.97 1.09 1lm2A19 VAL 4 HG23 0.02 -0.01 0.02 -0.04 0.95 0.93 1lm2A19 THR 5 H -0.26 0.28 0.26 -0.55 8.28 8.01 1lm2A19 THR 5 HA -0.34 -0.06 0.65 -0.75 4.39 3.89 1lm2A19 THR 5 HB -0.17 -0.02 0.00 -0.04 4.32 4.10 1lm2A19 THR 5 HG23 -0.14 0.05 0.06 -0.04 1.22 1.15 1lm2A19 TYR 6 H -0.23 0.47 -0.03 -0.55 8.29 7.95 1lm2A19 TYR 6 HA -0.18 0.16 0.60 -0.75 4.56 4.38 1lm2A19 TYR 6 HB2 -0.64 -0.11 -0.13 -0.04 3.06 2.14 1lm2A19 TYR 6 HB3 -0.16 -0.02 0.11 -0.04 2.98 2.86 1lm2A19 TYR 6 HD2 -0.77 -0.12 -0.25 -0.04 7.15 5.97 1lm2A19 TYR 6 HE2 0.12 -0.03 -0.02 -0.04 6.85 6.88 1lm2A19 GLU 7 H -0.10 0.14 0.09 -0.55 8.60 8.18 1lm2A19 GLU 7 HA -0.03 -0.10 0.65 -0.75 4.29 4.07 1lm2A19 GLU 7 HB2 -0.02 0.19 0.14 -0.04 2.09 2.36 1lm2A19 GLU 7 HB3 -0.05 -0.00 0.14 -0.04 1.99 2.04 1lm2A19 GLU 7 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 1lm2A19 GLU 7 HG3 -0.07 -0.11 0.12 -0.04 2.34 2.24 1lm2A19 ASN 8 H 0.03 0.40 0.20 -0.55 8.53 8.61 1lm2A19 ASN 8 HA 0.03 0.23 0.87 -0.75 4.76 5.13 1lm2A19 ASN 8 HB2 0.06 -0.16 0.07 -0.04 2.88 2.81 1lm2A19 ASN 8 HB3 0.07 0.07 -0.06 -0.04 2.79 2.83 1lm2A19 ASN 8 HD21 0.10 0.17 -0.10 -0.04 7.03 7.15 1lm2A19 ASN 8 HD22 0.15 -0.11 -0.08 -0.04 7.74 7.65 1lm2A19 LYS 9 H 0.03 0.07 0.11 -0.55 8.42 8.07 1lm2A19 LYS 9 HA 0.02 0.15 0.42 -0.75 4.32 4.16 1lm2A19 LYS 9 HB2 0.02 -0.09 0.19 -0.04 1.87 1.95 1lm2A19 LYS 9 HB3 0.01 0.05 0.02 -0.04 1.79 1.84 1lm2A19 LYS 9 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1lm2A19 LYS 9 HG3 0.01 0.07 0.04 -0.04 1.46 1.54 1lm2A19 LYS 9 HD2 0.01 -0.10 0.04 -0.04 1.69 1.60 1lm2A19 LYS 9 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1lm2A19 LYS 9 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 1lm2A19 LYS 9 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1lm2A19 LYS 10 H 0.03 -0.03 -0.01 -0.55 8.42 7.85 1lm2A19 LYS 10 HA 0.02 0.08 0.35 -0.75 4.32 4.02 1lm2A19 LYS 10 HB2 0.04 -0.16 0.09 -0.04 1.87 1.80 1lm2A19 LYS 10 HB3 0.01 0.04 0.00 -0.04 1.79 1.81 1lm2A19 LYS 10 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 1lm2A19 LYS 10 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1lm2A19 LYS 10 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1lm2A19 LYS 10 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1lm2A19 LYS 10 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1lm2A19 LYS 10 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1lm2A19 GLY 11 H 0.11 -0.12 -0.23 -0.55 8.43 7.65 1lm2A19 GLY 11 HA2 0.07 0.35 0.83 -0.51 4.01 4.75 1lm2A19 GLY 11 HA3 0.16 -0.13 0.29 -0.51 4.01 3.83 1lm2A19 ASN 12 H 0.12 0.09 0.03 -0.55 8.53 8.22 1lm2A19 ASN 12 HA 0.01 -0.12 0.55 -0.75 4.76 4.45 1lm2A19 ASN 12 HB2 -0.00 0.15 0.32 -0.04 2.88 3.30 1lm2A19 ASN 12 HB3 0.00 0.03 -0.16 -0.04 2.79 2.62 1lm2A19 ASN 12 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1lm2A19 ASN 12 HD22 -0.04 0.01 -0.13 -0.04 7.74 7.54 1lm2A19 VAL 13 H -0.10 0.36 0.08 -0.55 8.24 8.03 1lm2A19 VAL 13 HA -0.20 0.21 0.68 -0.75 4.13 4.06 1lm2A19 VAL 13 HB -0.35 -0.06 0.00 -0.04 2.12 1.67 1lm2A19 VAL 13 HG13 -0.08 -0.03 -0.06 -0.04 0.97 0.75 1lm2A19 VAL 13 HG23 0.12 0.02 -0.07 -0.04 0.95 0.98 1lm2A19 THR 14 H 0.01 0.24 0.04 -0.55 8.28 8.03 1lm2A19 THR 14 HA -0.14 -0.02 0.76 -0.75 4.39 4.23 1lm2A19 THR 14 HB -0.00 0.02 0.04 -0.04 4.32 4.34 1lm2A19 THR 14 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.19 1lm2A19 PHE 15 H -0.09 0.19 -0.06 -0.55 8.34 7.83 1lm2A19 PHE 15 HA -0.06 0.13 0.63 -0.75 4.62 4.56 1lm2A19 PHE 15 HB2 0.07 -0.08 -0.19 -0.04 3.15 2.91 1lm2A19 PHE 15 HB3 0.05 0.00 -0.05 -0.04 3.06 3.02 1lm2A19 PHE 15 HD2 0.10 0.00 -0.32 -0.04 7.28 7.02 1lm2A19 PHE 15 HE2 -0.31 0.03 -0.13 -0.04 7.38 6.93 1lm2A19 PHE 15 HZ -0.41 -0.03 -0.12 -0.04 7.32 6.72 1lm2A19 ASP 16 H -0.09 0.25 0.17 -0.55 8.40 8.18 1lm2A19 ASP 16 HA 0.00 0.21 1.14 -0.75 4.63 5.23 1lm2A19 ASP 16 HB2 -1.39 0.07 0.12 -0.04 2.71 1.46 1lm2A19 ASP 16 HB3 -0.13 -0.29 -0.03 -0.04 2.70 2.22 1lm2A19 HIS 17 H 0.14 0.74 0.31 -0.55 8.41 9.07 1lm2A19 HIS 17 HA 0.07 0.28 1.01 -0.75 4.63 5.24 1lm2A19 HIS 17 HB2 0.06 -0.18 -0.16 -0.04 3.26 2.94 1lm2A19 HIS 17 HB3 0.04 0.07 0.04 -0.04 3.20 3.30 1lm2A19 HIS 17 HD2 0.11 0.05 -0.05 -0.04 6.97 7.03 1lm2A19 HIS 17 HE1 -0.06 0.08 -0.03 -0.04 7.75 7.69 1lm2A19 LYS 18 H 0.13 0.86 0.51 -0.55 8.42 9.37 1lm2A19 LYS 18 HA 0.04 0.19 0.76 -0.75 4.32 4.56 1lm2A19 LYS 18 HB2 0.08 -0.08 0.19 -0.04 1.87 2.02 1lm2A19 LYS 18 HB3 0.05 0.07 0.04 -0.04 1.79 1.92 1lm2A19 LYS 18 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 1lm2A19 LYS 18 HG3 0.03 0.02 0.09 -0.04 1.46 1.57 1lm2A19 LYS 18 HD2 0.09 -0.12 -0.13 -0.04 1.69 1.49 1lm2A19 LYS 18 HD3 0.05 0.07 -0.02 -0.04 1.68 1.74 1lm2A19 LYS 18 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 1lm2A19 LYS 18 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1lm2A19 ALA 19 H 0.08 0.01 0.05 -0.55 8.40 8.00 1lm2A19 ALA 19 HA 0.08 0.25 0.68 -0.75 4.34 4.59 1lm2A19 ALA 19 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1lm2A19 HIS 20 H 0.16 -0.07 -0.42 -0.55 8.41 7.54 1lm2A19 HIS 20 HA 0.02 0.25 0.79 -0.75 4.63 4.95 1lm2A19 HIS 20 HB2 0.05 0.17 -0.01 -0.04 3.26 3.43 1lm2A19 HIS 20 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 1lm2A19 HIS 20 HD2 0.09 0.03 0.07 -0.04 6.97 7.11 1lm2A19 HIS 20 HE1 0.08 0.07 -0.02 -0.04 7.75 7.84 1lm2A19 ALA 21 H 0.07 0.30 -0.17 -0.55 8.40 8.06 1lm2A19 ALA 21 HA 0.01 -0.18 0.33 -0.75 4.34 3.75 1lm2A19 ALA 21 HB3 -0.04 0.01 0.11 -0.04 1.41 1.44 1lm2A19 GLU 22 H 0.05 -0.05 -1.21 -0.55 8.60 6.84 1lm2A19 GLU 22 HA 0.01 0.04 0.24 -0.75 4.29 3.83 1lm2A19 GLU 22 HB2 0.03 0.09 -0.10 -0.04 2.09 2.07 1lm2A19 GLU 22 HB3 0.02 -0.00 -0.06 -0.04 1.99 1.90 1lm2A19 GLU 22 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1lm2A19 GLU 22 HG3 0.05 -0.01 0.15 -0.04 2.34 2.48 1lm2A19 LYS 23 H -0.01 0.20 -0.18 -0.55 8.42 7.88 1lm2A19 LYS 23 HA -0.02 0.21 0.89 -0.75 4.32 4.65 1lm2A19 LYS 23 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.82 1lm2A19 LYS 23 HB3 -0.04 0.00 0.04 -0.04 1.79 1.74 1lm2A19 LYS 23 HG2 -0.01 -0.03 -0.42 -0.04 1.46 0.95 1lm2A19 LYS 23 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.36 1lm2A19 LYS 23 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1lm2A19 LYS 23 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 1lm2A19 LYS 23 HE2 -0.01 0.12 -0.02 -0.04 2.99 3.04 1lm2A19 LYS 23 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1lm2A19 LEU 24 H -0.04 0.51 0.15 -0.55 8.37 8.45 1lm2A19 LEU 24 HA -0.04 0.08 0.42 -0.75 4.35 4.06 1lm2A19 LEU 24 HB2 -0.01 0.08 -0.00 -0.04 1.64 1.67 1lm2A19 LEU 24 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 1lm2A19 LEU 24 HG -0.10 0.02 0.01 -0.04 1.64 1.53 1lm2A19 LEU 24 HD13 -0.15 -0.03 0.02 -0.04 0.93 0.73 1lm2A19 LEU 24 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1lm2A19 GLY 25 H 0.01 0.11 0.06 -0.55 8.43 8.06 1lm2A19 GLY 25 HA2 -0.01 0.17 0.29 -0.51 4.01 3.95 1lm2A19 GLY 25 HA3 -0.00 0.19 0.75 -0.51 4.01 4.43 1lm2A19 CYS 26 H -0.01 0.19 0.17 -0.55 8.50 8.30 1lm2A19 CYS 26 HA 0.02 0.18 0.77 -0.75 4.58 4.80 1lm2A19 CYS 26 HB2 -0.01 0.01 0.06 -0.04 2.97 2.98 1lm2A19 CYS 26 HB3 -0.09 0.02 0.05 -0.04 2.97 2.92 1lm2A19 ASP 27 H 0.02 0.09 0.07 -0.55 8.40 8.03 1lm2A19 ASP 27 HA 0.05 0.09 -0.04 -0.75 4.63 3.98 1lm2A19 ASP 27 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 1lm2A19 ASP 27 HB3 0.01 0.13 -0.04 -0.04 2.70 2.76 1lm2A19 ALA 28 H 0.03 -0.19 -1.08 -0.55 8.40 6.61 1lm2A19 ALA 28 HA 0.00 0.08 0.23 -0.75 4.34 3.90 1lm2A19 ALA 28 HB3 0.01 0.03 -0.23 -0.04 1.41 1.17 1lm2A19 CYS 29 H 0.04 0.07 -0.08 -0.55 8.50 7.98 1lm2A19 CYS 29 HA -0.06 0.19 0.80 -0.75 4.58 4.76 1lm2A19 CYS 29 HB2 -0.24 -0.05 0.04 -0.04 2.97 2.68 1lm2A19 CYS 29 HB3 -0.15 0.01 0.09 -0.04 2.97 2.88 1lm2A19 HIS 30 H 0.14 0.56 0.15 -0.55 8.41 8.71 1lm2A19 HIS 30 HA 0.00 0.17 0.64 -0.75 4.63 4.69 1lm2A19 HIS 30 HB2 -0.00 -0.07 -0.18 -0.04 3.26 2.98 1lm2A19 HIS 30 HB3 0.01 -0.09 -0.06 -0.04 3.20 3.02 1lm2A19 HIS 30 HD2 -0.03 0.04 0.15 -0.04 6.97 7.08 1lm2A19 HIS 30 HE1 0.09 0.27 0.13 -0.04 7.75 8.20 1lm2A19 GLU 31 H 0.12 0.19 -0.24 -0.55 8.60 8.12 1lm2A19 GLU 31 HA 0.04 -0.11 0.33 -0.75 4.29 3.79 1lm2A19 GLU 31 HB2 0.02 0.33 -0.37 -0.04 2.09 2.03 1lm2A19 GLU 31 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 1lm2A19 GLU 31 HG2 0.02 -0.07 -0.08 -0.04 2.34 2.16 1lm2A19 GLU 31 HG3 0.02 0.01 0.10 -0.04 2.34 2.42 1lm2A19 GLY 32 H 0.03 0.04 0.01 -0.55 8.43 7.96 1lm2A19 GLY 32 HA2 0.02 -0.06 0.37 -0.51 4.01 3.82 1lm2A19 GLY 32 HA3 0.02 0.12 0.41 -0.51 4.01 4.05 1lm2A19 THR 33 H 0.01 -0.01 0.02 -0.55 8.28 7.76 1lm2A19 THR 33 HA 0.01 0.01 0.40 -0.75 4.39 4.05 1lm2A19 THR 33 HB 0.02 0.28 0.27 -0.04 4.32 4.86 1lm2A19 THR 33 HG23 0.01 0.02 -0.02 -0.04 1.22 1.20 1lm2A19 PRO 34 HA 0.12 0.09 0.44 -0.51 4.44 4.58 1lm2A19 PRO 34 HB2 -0.24 0.06 -0.01 -0.04 2.28 2.05 1lm2A19 PRO 34 HB3 -0.44 -0.03 0.05 -0.04 2.02 1.56 1lm2A19 PRO 34 HG2 -0.06 0.06 0.03 -0.04 2.03 2.02 1lm2A19 PRO 34 HG3 -0.10 -0.01 0.03 -0.04 2.03 1.92 1lm2A19 PRO 34 HD2 -0.01 0.14 0.18 -0.04 3.68 3.95 1lm2A19 PRO 34 HD3 -0.02 -0.01 0.16 -0.04 3.65 3.74 1lm2A19 ALA 35 H 0.27 0.24 0.16 -0.55 8.40 8.53 1lm2A19 ALA 35 HA 0.06 0.09 0.44 -0.75 4.34 4.17 1lm2A19 ALA 35 HB3 0.07 0.04 -0.04 -0.04 1.41 1.44 1lm2A19 LYS 36 H 0.06 0.16 0.11 -0.55 8.42 8.20 1lm2A19 LYS 36 HA 0.11 0.03 0.61 -0.75 4.32 4.31 1lm2A19 LYS 36 HB2 0.07 0.07 0.06 -0.04 1.87 2.03 1lm2A19 LYS 36 HB3 0.05 -0.03 0.11 -0.04 1.79 1.88 1lm2A19 LYS 36 HG2 0.04 -0.00 0.06 -0.04 1.46 1.52 1lm2A19 LYS 36 HG3 0.04 -0.04 0.19 -0.04 1.46 1.60 1lm2A19 LYS 36 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1lm2A19 LYS 36 HD3 0.04 0.13 -0.37 -0.04 1.68 1.43 1lm2A19 LYS 36 HE2 0.06 0.06 -0.04 -0.04 2.99 3.03 1lm2A19 LYS 36 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 1lm2A19 ILE 37 H 0.09 0.09 0.23 -0.55 8.25 8.11 1lm2A19 ILE 37 HA -0.01 0.09 0.54 -0.75 4.18 4.04 1lm2A19 ILE 37 HB -0.06 -0.03 0.06 -0.04 1.89 1.82 1lm2A19 ILE 37 HG12 -0.17 0.04 -0.09 -0.04 1.49 1.24 1lm2A19 ILE 37 HG13 0.05 0.07 0.06 -0.04 1.21 1.34 1lm2A19 ILE 37 HG23 -0.12 -0.05 -0.09 -0.04 0.93 0.63 1lm2A19 ILE 37 HD13 -0.59 0.01 -0.06 -0.04 0.88 0.20 1lm2A19 ALA 38 H -0.04 0.08 0.09 -0.55 8.40 7.98 1lm2A19 ALA 38 HA -0.02 0.13 0.35 -0.75 4.34 4.05 1lm2A19 ALA 38 HB3 -0.03 0.00 0.15 -0.04 1.41 1.50 1lm2A19 ILE 39 H -0.05 0.01 0.04 -0.55 8.25 7.70 1lm2A19 ILE 39 HA -0.07 -0.16 0.29 -0.75 4.18 3.48 1lm2A19 ILE 39 HB -0.16 0.42 0.41 -0.04 1.89 2.52 1lm2A19 ILE 39 HG12 -0.13 -0.13 -0.43 -0.04 1.49 0.77 1lm2A19 ILE 39 HG13 -0.17 0.19 -0.70 -0.04 1.21 0.50 1lm2A19 ILE 39 HG23 -0.18 -0.04 -0.00 -0.04 0.93 0.67 1lm2A19 ILE 39 HD13 -0.33 -0.00 -0.15 -0.04 0.88 0.35 1lm2A19 ASP 40 H -0.04 -0.02 0.31 -0.55 8.40 8.10 1lm2A19 ASP 40 HA -0.05 0.18 0.30 -0.75 4.63 4.31 1lm2A19 ASP 40 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 1lm2A19 ASP 40 HB3 -0.04 0.31 0.41 -0.04 2.70 3.34 1lm2A19 LYS 41 H -0.04 0.29 0.10 -0.55 8.42 8.21 1lm2A19 LYS 41 HA -0.21 0.05 0.44 -0.75 4.32 3.84 1lm2A19 LYS 41 HB2 -0.04 0.00 0.14 -0.04 1.87 1.93 1lm2A19 LYS 41 HB3 -0.06 0.06 0.22 -0.04 1.79 1.98 1lm2A19 LYS 41 HG2 -0.21 0.03 0.00 -0.04 1.46 1.24 1lm2A19 LYS 41 HG3 -0.11 -0.01 0.04 -0.04 1.46 1.34 1lm2A19 LYS 41 HD2 -0.04 0.00 0.06 -0.04 1.69 1.67 1lm2A19 LYS 41 HD3 -0.06 0.02 0.11 -0.04 1.68 1.71 1lm2A19 LYS 41 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.85 1lm2A19 LYS 41 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1lm2A19 LYS 42 H -0.12 0.49 0.40 -0.55 8.42 8.64 1lm2A19 LYS 42 HA -0.08 0.11 0.34 -0.75 4.32 3.94 1lm2A19 LYS 42 HB2 -0.05 0.06 -0.58 -0.04 1.87 1.25 1lm2A19 LYS 42 HB3 -0.03 -0.01 -0.16 -0.04 1.79 1.54 1lm2A19 LYS 42 HG2 -0.03 -0.03 0.10 -0.04 1.46 1.46 1lm2A19 LYS 42 HG3 -0.05 0.10 0.20 -0.04 1.46 1.67 1lm2A19 LYS 42 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 1lm2A19 LYS 42 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1lm2A19 LYS 42 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1lm2A19 LYS 42 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1lm2A19 SER 43 H -0.04 0.18 0.14 -0.55 8.46 8.19 1lm2A19 SER 43 HA -0.01 0.34 1.01 -0.75 4.49 5.08 1lm2A19 SER 43 HB2 -0.03 0.13 -0.03 -0.04 3.95 3.98 1lm2A19 SER 43 HB3 -0.04 -0.15 0.07 -0.04 3.93 3.77 1lm2A19 ALA 44 H -0.02 0.46 0.44 -0.55 8.40 8.74 1lm2A19 ALA 44 HA -0.01 0.09 0.44 -0.75 4.34 4.10 1lm2A19 ALA 44 HB3 0.08 0.07 0.09 -0.04 1.41 1.62 1lm2A19 HIS 45 H 0.12 -0.04 -0.77 -0.55 8.41 7.18 1lm2A19 HIS 45 HA -0.01 0.17 0.78 -0.75 4.63 4.82 1lm2A19 HIS 45 HB2 -0.01 0.00 -0.10 -0.04 3.26 3.11 1lm2A19 HIS 45 HB3 -0.01 0.09 0.07 -0.04 3.20 3.31 1lm2A19 HIS 45 HD2 0.04 -0.11 -0.52 -0.04 6.97 6.34 1lm2A19 HIS 45 HE1 -0.06 0.02 -0.04 -0.04 7.75 7.62 1lm2A19 LYS 46 H 0.05 0.58 -0.29 -0.55 8.42 8.21 1lm2A19 LYS 46 HA 0.02 0.28 0.86 -0.75 4.32 4.72 1lm2A19 LYS 46 HB2 0.02 0.06 0.22 -0.04 1.87 2.12 1lm2A19 LYS 46 HB3 0.00 -0.13 0.28 -0.04 1.79 1.90 1lm2A19 LYS 46 HG2 0.00 -0.06 0.16 -0.04 1.46 1.53 1lm2A19 LYS 46 HG3 0.01 0.11 0.15 -0.04 1.46 1.69 1lm2A19 LYS 46 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1lm2A19 LYS 46 HD3 0.01 0.09 0.11 -0.04 1.68 1.84 1lm2A19 LYS 46 HE2 -0.00 -0.04 0.07 -0.04 2.99 2.97 1lm2A19 LYS 46 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1lm2A19 ASP 47 H -0.00 0.11 0.16 -0.55 8.40 8.12 1lm2A19 ASP 47 HA -0.01 0.33 0.27 -0.75 4.63 4.48 1lm2A19 ASP 47 HB2 -0.02 -0.09 0.07 -0.04 2.71 2.63 1lm2A19 ASP 47 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.70 1lm2A19 ALA 48 H -0.02 -0.04 -0.58 -0.55 8.40 7.21 1lm2A19 ALA 48 HA -0.06 0.03 0.23 -0.75 4.34 3.79 1lm2A19 ALA 48 HB3 -0.05 -0.08 -0.09 -0.04 1.41 1.15 1lm2A19 CYS 49 H -0.03 0.11 -0.12 -0.55 8.50 7.91 1lm2A19 CYS 49 HA -0.06 0.18 0.91 -0.75 4.58 4.86 1lm2A19 CYS 49 HB2 -0.06 0.18 0.22 -0.04 2.97 3.27 1lm2A19 CYS 49 HB3 -0.14 -0.03 -0.00 -0.04 2.97 2.76 1lm2A19 LYS 50 H -0.02 0.16 -0.04 -0.55 8.42 7.96 1lm2A19 LYS 50 HA -0.01 -0.10 0.36 -0.75 4.32 3.82 1lm2A19 LYS 50 HB2 -0.00 0.14 -0.23 -0.04 1.87 1.73 1lm2A19 LYS 50 HB3 -0.01 0.00 -0.05 -0.04 1.79 1.69 1lm2A19 LYS 50 HG2 -0.06 -0.07 -0.02 -0.04 1.46 1.27 1lm2A19 LYS 50 HG3 -0.08 -0.04 0.08 -0.04 1.46 1.37 1lm2A19 LYS 50 HD2 -0.15 -0.11 0.02 -0.04 1.69 1.41 1lm2A19 LYS 50 HD3 -0.04 0.20 0.06 -0.04 1.68 1.87 1lm2A19 LYS 50 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.92 1lm2A19 LYS 50 HE3 -0.03 0.00 -0.07 -0.04 2.99 2.85 1lm2A19 THR 51 H 0.04 -0.05 0.16 -0.55 8.28 7.88 1lm2A19 THR 51 HA 0.01 0.06 0.33 -0.75 4.39 4.03 1lm2A19 THR 51 HB 0.00 0.17 -0.64 -0.04 4.32 3.81 1lm2A19 THR 51 HG23 -0.00 -0.03 -0.10 -0.04 1.22 1.04 1lm2A19 CYS 52 H 0.03 0.34 0.07 -0.55 8.50 8.40 1lm2A19 CYS 52 HA 0.01 0.14 0.38 -0.75 4.58 4.35 1lm2A19 CYS 52 HB2 0.01 0.09 0.09 -0.04 2.97 3.11 1lm2A19 CYS 52 HB3 0.06 0.03 0.16 -0.04 2.97 3.18 1lm2A19 HIS 53 H 0.18 0.25 0.00 -0.55 8.41 8.30 1lm2A19 HIS 53 HA -0.02 0.02 0.40 -0.75 4.63 4.28 1lm2A19 HIS 53 HB2 -0.00 0.08 0.09 -0.04 3.26 3.38 1lm2A19 HIS 53 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.15 1lm2A19 HIS 53 HD2 0.02 0.03 0.04 -0.04 6.97 7.01 1lm2A19 HIS 53 HE1 0.08 0.08 0.04 -0.04 7.75 7.91 1lm2A19 LYS 54 H 0.07 -0.04 -0.66 -0.55 8.42 7.23 1lm2A19 LYS 54 HA 0.03 0.12 0.32 -0.75 4.32 4.03 1lm2A19 LYS 54 HB2 0.02 0.05 0.10 -0.04 1.87 2.00 1lm2A19 LYS 54 HB3 0.01 0.03 0.10 -0.04 1.79 1.90 1lm2A19 LYS 54 HG2 0.02 0.12 -0.09 -0.04 1.46 1.47 1lm2A19 LYS 54 HG3 0.03 -0.18 -0.10 -0.04 1.46 1.17 1lm2A19 LYS 54 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.50 1lm2A19 LYS 54 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1lm2A19 LYS 54 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1lm2A19 LYS 54 HE3 0.00 0.06 -0.05 -0.04 2.99 2.95 1lm2A19 SER 55 H -0.01 0.47 -0.17 -0.55 8.46 8.20 1lm2A19 SER 55 HA -0.01 0.11 0.59 -0.75 4.49 4.42 1lm2A19 SER 55 HB2 -0.02 0.28 -0.27 -0.04 3.95 3.90 1lm2A19 SER 55 HB3 -0.04 -0.14 0.05 -0.04 3.93 3.76 1lm2A19 ASN 56 H -0.06 0.11 0.09 -0.55 8.53 8.13 1lm2A19 ASN 56 HA -0.03 0.13 0.57 -0.75 4.76 4.67 1lm2A19 ASN 56 HB2 -0.10 -0.07 0.26 -0.04 2.88 2.93 1lm2A19 ASN 56 HB3 -0.06 0.02 0.12 -0.04 2.79 2.83 1lm2A19 ASN 56 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.95 1lm2A19 ASN 56 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.67 1lm2A19 ASN 57 H -0.08 -0.04 0.17 -0.55 8.53 8.04 1lm2A19 ASN 57 HA -0.01 0.22 0.88 -0.75 4.76 5.09 1lm2A19 ASN 57 HB2 -0.04 -0.17 0.22 -0.04 2.88 2.84 1lm2A19 ASN 57 HB3 0.00 0.08 0.04 -0.04 2.79 2.87 1lm2A19 ASN 57 HD21 -0.06 -0.03 0.07 -0.04 7.03 6.97 1lm2A19 ASN 57 HD22 -0.04 0.01 0.02 -0.04 7.74 7.68 1lm2A19 GLY 58 H -0.05 -0.11 0.16 -0.55 8.43 7.89 1lm2A19 GLY 58 HA2 0.26 -0.13 0.32 -0.51 4.01 3.95 1lm2A19 GLY 58 HA3 0.08 0.15 0.10 -0.51 4.01 3.82 1lm2A19 PRO 59 HA 0.05 0.12 0.39 -0.51 4.44 4.49 1lm2A19 PRO 59 HB2 -0.01 -0.12 0.02 -0.04 2.28 2.13 1lm2A19 PRO 59 HB3 0.03 0.01 -0.23 -0.04 2.02 1.80 1lm2A19 PRO 59 HG2 -0.03 0.04 -0.08 -0.04 2.03 1.91 1lm2A19 PRO 59 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.90 1lm2A19 PRO 59 HD2 0.08 0.09 -0.02 -0.04 3.68 3.79 1lm2A19 PRO 59 HD3 0.23 0.08 0.07 -0.04 3.65 3.99 1lm2A19 THR 60 H 0.00 -0.12 0.01 -0.55 8.28 7.62 1lm2A19 THR 60 HA -0.01 0.10 0.36 -0.75 4.39 4.08 1lm2A19 THR 60 HB 0.01 -0.00 -0.41 -0.04 4.32 3.88 1lm2A19 THR 60 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.03 1lm2A19 LYS 61 H 0.01 0.12 -0.02 -0.55 8.42 7.97 1lm2A19 LYS 61 HA -0.01 0.28 0.94 -0.75 4.32 4.78 1lm2A19 LYS 61 HB2 0.00 0.03 0.14 -0.04 1.87 1.99 1lm2A19 LYS 61 HB3 0.00 0.12 -0.05 -0.04 1.79 1.82 1lm2A19 LYS 61 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 1lm2A19 LYS 61 HG3 0.01 -0.08 0.14 -0.04 1.46 1.48 1lm2A19 LYS 61 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1lm2A19 LYS 61 HD3 0.01 0.07 -0.01 -0.04 1.68 1.70 1lm2A19 LYS 61 HE2 0.01 -0.08 0.05 -0.04 2.99 2.93 1lm2A19 LYS 61 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1lm2A19 CYS 62 H -0.03 0.26 -0.17 -0.55 8.50 8.01 1lm2A19 CYS 62 HA -0.04 0.03 0.33 -0.75 4.58 4.15 1lm2A19 CYS 62 HB2 -0.01 0.09 -0.06 -0.04 2.97 2.95 1lm2A19 CYS 62 HB3 -0.03 0.02 0.02 -0.04 2.97 2.94 1lm2A19 GLY 63 H 0.02 0.27 0.42 -0.55 8.43 8.60 1lm2A19 GLY 63 HA2 0.06 0.08 0.33 -0.51 4.01 3.97 1lm2A19 GLY 63 HA3 0.04 0.03 0.34 -0.51 4.01 3.90 1lm2A19 GLY 64 H 0.03 -0.11 -0.83 -0.55 8.43 6.97 1lm2A19 GLY 64 HA2 0.05 0.10 0.24 -0.51 4.01 3.88 1lm2A19 GLY 64 HA3 0.04 -0.29 0.23 -0.51 4.01 3.48 1lm2A19 CYS 65 H 0.06 0.60 -0.16 -0.55 8.50 8.45 1lm2A19 CYS 65 HA 0.05 0.17 0.88 -0.75 4.58 4.93 1lm2A19 CYS 65 HB2 0.03 -0.08 0.08 -0.04 2.97 2.96 1lm2A19 CYS 65 HB3 0.12 -0.09 0.03 -0.04 2.97 2.99 1lm2A19 HIS 66 H 0.27 -0.02 -0.05 -0.55 8.41 8.06 1lm2A19 HIS 66 HA 0.04 0.05 0.31 -0.75 4.63 4.27 1lm2A19 HIS 66 HB2 0.02 -0.08 -0.17 -0.04 3.26 3.00 1lm2A19 HIS 66 HB3 0.03 0.02 -0.14 -0.04 3.20 3.06 1lm2A19 HIS 66 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.91 1lm2A19 HIS 66 HE1 0.07 -0.01 -0.08 -0.04 7.75 7.69 1lm2A19 ILE 67 H 0.06 0.14 0.11 -0.55 8.25 8.02 1lm2A19 ILE 67 HA 0.05 0.22 0.64 -0.75 4.18 4.33 1lm2A19 ILE 67 HB 0.03 -0.04 0.23 -0.04 1.89 2.07 1lm2A19 ILE 67 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 1lm2A19 ILE 67 HG13 0.02 0.04 -0.00 -0.04 1.21 1.22 1lm2A19 ILE 67 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1lm2A19 ILE 67 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.83 1lm2A19 LYS 68 H 0.05 0.32 0.08 -0.55 8.42 8.32 1lm2A19 LYS 68 HA 0.04 0.27 0.74 -0.75 4.32 4.61 1lm2A19 LYS 68 HB2 0.05 -0.07 -0.22 -0.04 1.87 1.58 1lm2A19 LYS 68 HB3 0.03 -0.02 0.09 -0.04 1.79 1.86 1lm2A19 LYS 68 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1lm2A19 LYS 68 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 1lm2A19 LYS 68 HD2 0.04 0.11 -0.06 -0.04 1.69 1.73 1lm2A19 LYS 68 HD3 0.02 -0.10 -0.10 -0.04 1.68 1.47 1lm2A19 LYS 68 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1lm2A19 LYS 68 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93