============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 16 0.900 -3.762 31.191 7.443 -99.200 -91.000 HIS 19 0.900 0.702 37.594 6.775 -99.200 -91.000 HIS 28 0.900 -3.864 29.260 0.908 -99.200 -91.000 HIS 29 0.900 -0.666 29.521 -7.332 -99.200 -91.000 TYR 37 0.840 -8.301 27.642 -0.042 -99.200 -91.000 HIS 46 0.900 5.371 26.334 -6.247 -99.200 -91.000 TYR 59 0.840 9.964 25.308 0.129 -99.200 -91.000 TYR 60 0.840 16.628 31.084 -1.366 -99.200 -91.000 HIS 61 0.900 11.575 31.697 -8.497 -99.200 -91.000 HIS 64 0.900 13.804 32.858 0.951 -99.200 -91.000 PHE 70 1.000 0.030 33.603 -9.370 -99.200 -91.000 HIS 77 0.900 6.623 40.526 4.740 -99.200 -91.000 HIS 100 0.900 14.533 32.467 7.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mdvA1 ASP 7 HA 0.11 -0.05 0.22 -0.75 4.63 4.16 1mdvA1 ASP 7 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 1mdvA1 ASP 7 HB3 0.05 -0.07 0.17 -0.04 2.70 2.80 1mdvA1 GLY 8 H 0.07 0.18 0.09 -0.55 8.43 8.23 1mdvA1 GLY 8 HA2 0.08 0.50 1.09 -0.51 4.01 5.16 1mdvA1 GLY 8 HA3 0.05 -0.09 0.26 -0.51 4.01 3.72 1mdvA1 LEU 9 H 0.08 0.32 0.17 -0.55 8.37 8.40 1mdvA1 LEU 9 HA 0.05 0.13 0.48 -0.75 4.35 4.26 1mdvA1 LEU 9 HB2 0.07 -0.01 0.01 -0.04 1.64 1.67 1mdvA1 LEU 9 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.64 1mdvA1 LEU 9 HG 0.07 0.02 -0.06 -0.04 1.64 1.62 1mdvA1 LEU 9 HD13 0.18 -0.00 -0.05 -0.04 0.93 1.01 1mdvA1 LEU 9 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 1mdvA1 LYS 10 H 0.04 0.20 0.13 -0.55 8.42 8.24 1mdvA1 LYS 10 HA 0.03 0.30 0.93 -0.75 4.32 4.83 1mdvA1 LYS 10 HB2 0.03 0.00 0.07 -0.04 1.87 1.93 1mdvA1 LYS 10 HB3 0.03 -0.07 0.18 -0.04 1.79 1.88 1mdvA1 LYS 10 HG2 0.03 -0.06 -0.29 -0.04 1.46 1.10 1mdvA1 LYS 10 HG3 0.03 0.26 0.13 -0.04 1.46 1.85 1mdvA1 LYS 10 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 1mdvA1 LYS 10 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1mdvA1 LYS 10 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.92 1mdvA1 LYS 10 HE3 0.03 0.15 0.05 -0.04 2.99 3.18 1mdvA1 MET 11 H 0.04 0.18 -0.16 -0.55 8.47 7.98 1mdvA1 MET 11 HA 0.04 0.00 0.43 -0.75 4.52 4.24 1mdvA1 MET 11 HB2 0.07 0.08 0.09 -0.04 2.15 2.36 1mdvA1 MET 11 HB3 0.08 -0.04 0.03 -0.04 2.03 2.06 1mdvA1 MET 11 HG2 0.05 -0.01 -0.04 -0.04 2.63 2.59 1mdvA1 MET 11 HG3 0.04 -0.03 -0.12 -0.04 2.56 2.41 1mdvA1 MET 11 HE3 -0.05 0.02 -0.07 -0.04 2.10 1.95 1mdvA1 GLU 12 H 0.03 0.42 0.09 -0.55 8.60 8.60 1mdvA1 GLU 12 HA 0.03 0.07 0.68 -0.75 4.29 4.31 1mdvA1 GLU 12 HB2 0.03 0.29 -0.28 -0.04 2.09 2.08 1mdvA1 GLU 12 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1mdvA1 GLU 12 HG2 0.02 0.07 -0.37 -0.04 2.34 2.02 1mdvA1 GLU 12 HG3 0.02 -0.40 -0.19 -0.04 2.34 1.73 1mdvA1 ALA 13 H 0.01 0.16 -0.03 -0.55 8.40 7.99 1mdvA1 ALA 13 HA 0.01 0.11 0.49 -0.75 4.34 4.20 1mdvA1 ALA 13 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1mdvA1 THR 14 H 0.01 -0.08 -0.23 -0.55 8.28 7.43 1mdvA1 THR 14 HA 0.01 0.23 0.72 -0.75 4.39 4.59 1mdvA1 THR 14 HB 0.00 0.03 -0.03 -0.04 4.32 4.28 1mdvA1 THR 14 HG23 -0.00 0.00 -0.18 -0.04 1.22 1.00 1mdvA1 LYS 15 H 0.00 0.11 0.00 -0.55 8.42 7.99 1mdvA1 LYS 15 HA 0.01 0.18 0.78 -0.75 4.32 4.54 1mdvA1 LYS 15 HB2 0.00 -0.03 0.15 -0.04 1.87 1.96 1mdvA1 LYS 15 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1mdvA1 LYS 15 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 1mdvA1 LYS 15 HG3 0.00 -0.09 -0.60 -0.04 1.46 0.74 1mdvA1 LYS 15 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1mdvA1 LYS 15 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 1mdvA1 LYS 15 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1mdvA1 LYS 15 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1mdvA1 GLN 16 H 0.02 0.18 -0.09 -0.55 8.47 8.04 1mdvA1 GLN 16 HA 0.03 0.10 0.49 -0.75 4.36 4.23 1mdvA1 GLN 16 HB2 0.05 0.11 0.06 -0.04 2.15 2.33 1mdvA1 GLN 16 HB3 0.02 0.13 0.16 -0.04 2.02 2.29 1mdvA1 GLN 16 HG2 0.02 -0.38 -0.30 -0.04 2.40 1.70 1mdvA1 GLN 16 HG3 0.03 0.40 0.31 -0.04 2.39 3.09 1mdvA1 GLN 16 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.87 1mdvA1 GLN 16 HE22 -0.01 0.10 -0.07 -0.04 7.69 7.67 1mdvA1 PRO 17 HA 0.04 0.01 0.51 -0.51 4.44 4.49 1mdvA1 PRO 17 HB2 0.05 0.35 0.09 -0.04 2.28 2.73 1mdvA1 PRO 17 HB3 0.04 -0.10 0.10 -0.04 2.02 2.02 1mdvA1 PRO 17 HG2 0.04 0.07 0.18 -0.04 2.03 2.28 1mdvA1 PRO 17 HG3 0.03 -0.04 0.10 -0.04 2.03 2.08 1mdvA1 PRO 17 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 1mdvA1 PRO 17 HD3 0.03 0.04 0.10 -0.04 3.65 3.77 1mdvA1 VAL 18 H 0.05 0.29 0.13 -0.55 8.24 8.15 1mdvA1 VAL 18 HA 0.07 -0.00 0.09 -0.75 4.13 3.53 1mdvA1 VAL 18 HB 0.10 0.27 0.22 -0.04 2.12 2.67 1mdvA1 VAL 18 HG13 0.06 -0.08 -0.26 -0.04 0.97 0.64 1mdvA1 VAL 18 HG23 0.02 0.13 0.12 -0.04 0.95 1.18 1mdvA1 VAL 19 H 0.01 0.41 0.18 -0.55 8.24 8.30 1mdvA1 VAL 19 HA 0.02 0.28 0.73 -0.75 4.13 4.41 1mdvA1 VAL 19 HB 0.02 0.04 -0.22 -0.04 2.12 1.93 1mdvA1 VAL 19 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.85 1mdvA1 VAL 19 HG23 0.02 0.00 -0.25 -0.04 0.95 0.68 1mdvA1 LEU 20 H -0.00 0.60 0.14 -0.55 8.37 8.55 1mdvA1 LEU 20 HA -0.02 0.18 0.92 -0.75 4.35 4.68 1mdvA1 LEU 20 HB2 -0.12 0.03 -0.05 -0.04 1.64 1.47 1mdvA1 LEU 20 HB3 -0.12 -0.05 0.13 -0.04 1.64 1.56 1mdvA1 LEU 20 HG -0.18 0.04 -0.22 -0.04 1.64 1.23 1mdvA1 LEU 20 HD13 -0.36 0.01 -0.03 -0.04 0.93 0.51 1mdvA1 LEU 20 HD23 -0.51 -0.01 -0.16 -0.04 0.89 0.17 1mdvA1 ASN 21 H 0.06 0.21 0.03 -0.55 8.53 8.29 1mdvA1 ASN 21 HA 0.06 0.05 0.54 -0.75 4.76 4.65 1mdvA1 ASN 21 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 1mdvA1 ASN 21 HB3 0.06 -0.27 0.00 -0.04 2.79 2.54 1mdvA1 ASN 21 HD21 0.04 0.08 0.01 -0.04 7.03 7.12 1mdvA1 ASN 21 HD22 0.05 -0.15 -0.02 -0.04 7.74 7.58 1mdvA1 HIS 22 H 0.17 0.63 -0.06 -0.55 8.41 8.60 1mdvA1 HIS 22 HA 0.11 0.10 0.43 -0.75 4.63 4.52 1mdvA1 HIS 22 HB2 0.05 0.12 0.22 -0.04 3.26 3.62 1mdvA1 HIS 22 HB3 0.06 -0.04 0.05 -0.04 3.20 3.23 1mdvA1 HIS 22 HD2 0.10 -0.02 0.02 -0.04 6.97 7.02 1mdvA1 HIS 22 HE1 0.10 -0.05 0.02 -0.04 7.75 7.78 1mdvA1 SER 23 H 0.11 0.01 -0.30 -0.55 8.46 7.73 1mdvA1 SER 23 HA 0.08 0.18 0.54 -0.75 4.49 4.53 1mdvA1 SER 23 HB2 0.03 0.05 0.02 -0.04 3.95 4.01 1mdvA1 SER 23 HB3 0.05 0.02 0.04 -0.04 3.93 4.01 1mdvA1 THR 24 H 0.05 0.13 -0.24 -0.55 8.28 7.67 1mdvA1 THR 24 HA -0.05 0.16 0.68 -0.75 4.39 4.42 1mdvA1 THR 24 HB -0.18 0.03 0.12 -0.04 4.32 4.25 1mdvA1 THR 24 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 1mdvA1 HIS 25 H 0.12 0.17 -0.57 -0.55 8.41 7.59 1mdvA1 HIS 25 HA 0.01 0.19 0.85 -0.75 4.63 4.94 1mdvA1 HIS 25 HB2 -0.00 0.07 0.05 -0.04 3.26 3.35 1mdvA1 HIS 25 HB3 0.02 -0.03 0.15 -0.04 3.20 3.30 1mdvA1 HIS 25 HD2 0.03 -0.02 -0.03 -0.04 6.97 6.91 1mdvA1 HIS 25 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1mdvA1 LYS 26 H 0.05 0.23 -0.33 -0.55 8.42 7.82 1mdvA1 LYS 26 HA 0.09 0.14 0.29 -0.75 4.32 4.10 1mdvA1 LYS 26 HB2 0.04 -0.03 0.12 -0.04 1.87 1.97 1mdvA1 LYS 26 HB3 0.06 0.06 0.13 -0.04 1.79 2.00 1mdvA1 LYS 26 HG2 0.02 0.06 0.00 -0.04 1.46 1.51 1mdvA1 LYS 26 HG3 0.02 -0.01 -0.20 -0.04 1.46 1.23 1mdvA1 LYS 26 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1mdvA1 LYS 26 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1mdvA1 LYS 26 HE2 0.03 -0.03 0.06 -0.04 2.99 3.02 1mdvA1 LYS 26 HE3 0.02 0.23 0.11 -0.04 2.99 3.31 1mdvA1 SER 27 H 0.04 0.08 -0.43 -0.55 8.46 7.61 1mdvA1 SER 27 HA 0.03 0.14 0.64 -0.75 4.49 4.55 1mdvA1 SER 27 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 1mdvA1 SER 27 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.88 1mdvA1 VAL 28 H 0.08 0.44 -0.21 -0.55 8.24 8.01 1mdvA1 VAL 28 HA 0.06 0.08 0.80 -0.75 4.13 4.32 1mdvA1 VAL 28 HB 0.10 0.13 0.06 -0.04 2.12 2.38 1mdvA1 VAL 28 HG13 0.05 0.04 -0.09 -0.04 0.97 0.93 1mdvA1 VAL 28 HG23 0.11 -0.02 -0.07 -0.04 0.95 0.92 1mdvA1 LYS 29 H 0.06 0.11 0.12 -0.55 8.42 8.15 1mdvA1 LYS 29 HA 0.07 0.12 0.45 -0.75 4.32 4.20 1mdvA1 LYS 29 HB2 0.06 -0.05 0.10 -0.04 1.87 1.94 1mdvA1 LYS 29 HB3 0.06 -0.05 0.07 -0.04 1.79 1.83 1mdvA1 LYS 29 HG2 0.05 0.05 0.02 -0.04 1.46 1.54 1mdvA1 LYS 29 HG3 0.04 0.04 0.08 -0.04 1.46 1.58 1mdvA1 LYS 29 HD2 0.04 -0.00 0.03 -0.04 1.69 1.71 1mdvA1 LYS 29 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1mdvA1 LYS 29 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1mdvA1 LYS 29 HE3 0.03 0.03 0.02 -0.04 2.99 3.04 1mdvA1 CYS 30 H 0.11 0.17 0.18 -0.55 8.50 8.41 1mdvA1 CYS 30 HA 0.20 0.12 0.35 -0.75 4.58 4.49 1mdvA1 CYS 30 HB2 0.20 0.01 0.02 -0.04 2.97 3.16 1mdvA1 CYS 30 HB3 0.31 0.04 0.09 -0.04 2.97 3.37 1mdvA1 GLY 31 H 0.09 0.01 -0.30 -0.55 8.43 7.69 1mdvA1 GLY 31 HA2 0.03 0.33 0.17 -0.51 4.01 4.04 1mdvA1 GLY 31 HA3 0.06 -0.02 0.15 -0.51 4.01 3.70 1mdvA1 ASP 32 H 0.06 0.31 -0.40 -0.55 8.40 7.83 1mdvA1 ASP 32 HA 0.11 0.04 0.40 -0.75 4.63 4.43 1mdvA1 ASP 32 HB2 0.04 0.11 0.05 -0.04 2.71 2.87 1mdvA1 ASP 32 HB3 0.05 0.00 0.01 -0.04 2.70 2.72 1mdvA1 CYS 33 H -0.01 0.19 -0.25 -0.55 8.50 7.88 1mdvA1 CYS 33 HA -0.11 0.16 0.67 -0.75 4.58 4.55 1mdvA1 CYS 33 HB2 -0.24 0.01 0.11 -0.04 2.97 2.82 1mdvA1 CYS 33 HB3 -0.33 -0.03 -0.01 -0.04 2.97 2.55 1mdvA1 HIS 34 H -0.08 0.54 0.10 -0.55 8.41 8.43 1mdvA1 HIS 34 HA -0.28 0.09 0.57 -0.75 4.63 4.26 1mdvA1 HIS 34 HB2 -0.35 -0.06 0.06 -0.04 3.26 2.87 1mdvA1 HIS 34 HB3 -0.67 0.14 0.05 -0.04 3.20 2.69 1mdvA1 HIS 34 HD2 0.09 -0.01 0.09 -0.04 6.97 7.10 1mdvA1 HIS 34 HE1 0.10 -0.03 -0.08 -0.04 7.75 7.69 1mdvA1 HIS 35 H -0.29 0.40 -0.12 -0.55 8.41 7.86 1mdvA1 HIS 35 HA -0.10 0.27 0.34 -0.75 4.63 4.39 1mdvA1 HIS 35 HB2 -0.65 -0.01 -0.00 -0.04 3.26 2.56 1mdvA1 HIS 35 HB3 -0.59 0.13 -0.01 -0.04 3.20 2.68 1mdvA1 HIS 35 HD2 -0.41 0.13 0.07 -0.04 6.97 6.72 1mdvA1 HIS 35 HE1 -0.11 -0.07 -0.08 -0.04 7.75 7.44 1mdvA1 PRO 36 HA 0.00 0.19 0.19 -0.51 4.44 4.31 1mdvA1 PRO 36 HB2 0.07 -0.00 -0.11 -0.04 2.28 2.20 1mdvA1 PRO 36 HB3 0.05 -0.04 -0.05 -0.04 2.02 1.93 1mdvA1 PRO 36 HG2 0.18 0.00 0.14 -0.04 2.03 2.31 1mdvA1 PRO 36 HG3 0.12 0.00 0.05 -0.04 2.03 2.16 1mdvA1 PRO 36 HD2 0.20 0.13 0.18 -0.04 3.68 4.15 1mdvA1 PRO 36 HD3 0.08 0.13 0.14 -0.04 3.65 3.96 1mdvA1 VAL 37 H 0.01 0.52 0.24 -0.55 8.24 8.46 1mdvA1 VAL 37 HA 0.11 0.12 0.95 -0.75 4.13 4.55 1mdvA1 VAL 37 HB 0.31 0.06 -0.19 -0.04 2.12 2.26 1mdvA1 VAL 37 HG13 -0.04 0.02 0.06 -0.04 0.97 0.97 1mdvA1 VAL 37 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 1mdvA1 ASN 38 H 0.06 0.17 0.08 -0.55 8.53 8.29 1mdvA1 ASN 38 HA 0.03 0.01 0.30 -0.75 4.76 4.35 1mdvA1 ASN 38 HB2 0.03 -0.02 -0.04 -0.04 2.88 2.80 1mdvA1 ASN 38 HB3 0.02 0.12 0.03 -0.04 2.79 2.91 1mdvA1 ASN 38 HD21 0.01 -0.02 0.06 -0.04 7.03 7.03 1mdvA1 ASN 38 HD22 0.01 0.02 0.10 -0.04 7.74 7.83 1mdvA1 GLY 39 H 0.03 0.07 -0.53 -0.55 8.43 7.45 1mdvA1 GLY 39 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1mdvA1 GLY 39 HA3 0.02 0.13 0.58 -0.51 4.01 4.23 1mdvA1 LYS 40 H 0.01 0.26 -0.02 -0.55 8.42 8.12 1mdvA1 LYS 40 HA 0.03 0.19 0.74 -0.75 4.32 4.51 1mdvA1 LYS 40 HB2 0.02 0.04 -0.05 -0.04 1.87 1.84 1mdvA1 LYS 40 HB3 0.03 -0.12 0.16 -0.04 1.79 1.82 1mdvA1 LYS 40 HG2 0.03 0.07 -0.07 -0.04 1.46 1.45 1mdvA1 LYS 40 HG3 0.02 -0.07 -0.45 -0.04 1.46 0.92 1mdvA1 LYS 40 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1mdvA1 LYS 40 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1mdvA1 LYS 40 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1mdvA1 LYS 40 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1mdvA1 GLU 41 H 0.02 0.13 0.09 -0.55 8.60 8.29 1mdvA1 GLU 41 HA -0.10 0.21 0.46 -0.75 4.29 4.10 1mdvA1 GLU 41 HB2 0.03 -0.10 0.13 -0.04 2.09 2.11 1mdvA1 GLU 41 HB3 -0.28 0.16 -0.11 -0.04 1.99 1.72 1mdvA1 GLU 41 HG2 -0.03 0.18 -0.05 -0.04 2.34 2.40 1mdvA1 GLU 41 HG3 0.02 -0.12 0.01 -0.04 2.34 2.21 1mdvA1 ASP 42 H -0.19 0.36 0.16 -0.55 8.40 8.18 1mdvA1 ASP 42 HA -0.03 0.05 0.68 -0.75 4.63 4.58 1mdvA1 ASP 42 HB2 -0.07 0.06 0.05 -0.04 2.71 2.71 1mdvA1 ASP 42 HB3 -0.15 0.09 0.11 -0.04 2.70 2.72 1mdvA1 TYR 43 H 0.10 0.12 0.09 -0.55 8.29 8.05 1mdvA1 TYR 43 HA -0.08 0.29 0.89 -0.75 4.56 4.90 1mdvA1 TYR 43 HB2 -0.09 -0.03 0.08 -0.04 3.06 2.97 1mdvA1 TYR 43 HB3 -0.17 -0.01 0.18 -0.04 2.98 2.94 1mdvA1 TYR 43 HD2 -0.40 0.01 -0.04 -0.04 7.15 6.68 1mdvA1 TYR 43 HE2 -0.18 -0.02 -0.05 -0.04 6.85 6.55 1mdvA1 ARG 44 H 0.01 0.06 -0.29 -0.55 8.46 7.69 1mdvA1 ARG 44 HA 0.06 0.12 0.64 -0.75 4.34 4.40 1mdvA1 ARG 44 HB2 0.01 0.05 -0.03 -0.04 1.90 1.89 1mdvA1 ARG 44 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1mdvA1 ARG 44 HG2 0.03 0.03 -0.03 -0.04 1.67 1.65 1mdvA1 ARG 44 HG3 0.03 -0.10 -0.05 -0.04 1.67 1.50 1mdvA1 ARG 44 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1mdvA1 ARG 44 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1mdvA1 LYS 45 H 0.05 0.06 0.09 -0.55 8.42 8.06 1mdvA1 LYS 45 HA 0.07 0.09 0.35 -0.75 4.32 4.08 1mdvA1 LYS 45 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.84 1mdvA1 LYS 45 HB3 0.06 -0.06 -0.00 -0.04 1.79 1.74 1mdvA1 LYS 45 HG2 0.06 0.06 0.01 -0.04 1.46 1.55 1mdvA1 LYS 45 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 1mdvA1 LYS 45 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 1mdvA1 LYS 45 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1mdvA1 LYS 45 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 1mdvA1 LYS 45 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 1mdvA1 CYS 46 H 0.07 0.13 0.13 -0.55 8.50 8.27 1mdvA1 CYS 46 HA 0.10 0.16 0.40 -0.75 4.58 4.49 1mdvA1 CYS 46 HB2 0.12 -0.02 0.03 -0.04 2.97 3.06 1mdvA1 CYS 46 HB3 0.07 0.06 0.10 -0.04 2.97 3.15 1mdvA1 GLY 47 H 0.11 -0.00 -0.31 -0.55 8.43 7.68 1mdvA1 GLY 47 HA2 0.16 0.33 0.69 -0.51 4.01 4.67 1mdvA1 GLY 47 HA3 0.04 -0.01 0.28 -0.51 4.01 3.82 1mdvA1 THR 48 H 0.05 0.27 -0.41 -0.55 8.28 7.64 1mdvA1 THR 48 HA 0.01 0.14 0.56 -0.75 4.39 4.34 1mdvA1 THR 48 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 1mdvA1 THR 48 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 1mdvA1 ALA 49 H -0.00 0.13 0.09 -0.55 8.40 8.07 1mdvA1 ALA 49 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1mdvA1 ALA 49 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1mdvA1 GLY 50 H -0.01 0.12 0.14 -0.55 8.43 8.13 1mdvA1 GLY 50 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 1mdvA1 GLY 50 HA3 -0.02 0.17 0.70 -0.51 4.01 4.35 1mdvA1 CYS 51 H -0.03 0.31 -0.33 -0.55 8.50 7.90 1mdvA1 CYS 51 HA -0.17 0.21 0.86 -0.75 4.58 4.71 1mdvA1 CYS 51 HB2 -0.02 0.00 0.03 -0.04 2.97 2.94 1mdvA1 CYS 51 HB3 -0.15 0.09 0.11 -0.04 2.97 2.98 1mdvA1 HIS 52 H 0.04 0.36 0.13 -0.55 8.41 8.40 1mdvA1 HIS 52 HA 0.10 0.19 0.83 -0.75 4.63 5.00 1mdvA1 HIS 52 HB2 0.18 0.12 0.21 -0.04 3.26 3.73 1mdvA1 HIS 52 HB3 0.19 0.00 -0.03 -0.04 3.20 3.32 1mdvA1 HIS 52 HD2 0.05 0.08 0.12 -0.04 6.97 7.18 1mdvA1 HIS 52 HE1 0.07 -0.05 0.04 -0.04 7.75 7.77 1mdvA1 ASP 53 H 0.06 0.21 -0.17 -0.55 8.40 7.96 1mdvA1 ASP 53 HA 0.02 0.26 0.81 -0.75 4.63 4.96 1mdvA1 ASP 53 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.66 1mdvA1 ASP 53 HB3 0.00 0.12 -0.22 -0.04 2.70 2.56 1mdvA1 SER 54 H 0.10 0.42 0.01 -0.55 8.46 8.44 1mdvA1 SER 54 HA 0.04 0.03 0.52 -0.75 4.49 4.33 1mdvA1 SER 54 HB2 0.06 0.01 -0.02 -0.04 3.95 3.96 1mdvA1 SER 54 HB3 0.10 0.04 -0.18 -0.04 3.93 3.84 1mdvA1 MET 55 H 0.03 0.16 0.18 -0.55 8.47 8.30 1mdvA1 MET 55 HA 0.09 0.18 0.80 -0.75 4.52 4.83 1mdvA1 MET 55 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 1mdvA1 MET 55 HB3 0.01 -0.00 0.22 -0.04 2.03 2.22 1mdvA1 MET 55 HG2 -0.02 0.22 -0.06 -0.04 2.63 2.73 1mdvA1 MET 55 HG3 -0.03 -0.00 0.04 -0.04 2.56 2.52 1mdvA1 MET 55 HE3 -0.25 0.05 -0.31 -0.04 2.10 1.56 1mdvA1 ASP 56 H 0.05 0.17 -0.24 -0.55 8.40 7.83 1mdvA1 ASP 56 HA 0.00 0.22 0.93 -0.75 4.63 5.03 1mdvA1 ASP 56 HB2 0.01 0.04 -0.02 -0.04 2.71 2.70 1mdvA1 ASP 56 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 1mdvA1 LYS 57 H -0.06 0.24 0.13 -0.55 8.42 8.18 1mdvA1 LYS 57 HA -0.00 0.08 0.40 -0.75 4.32 4.05 1mdvA1 LYS 57 HB2 -0.60 0.05 0.10 -0.04 1.87 1.37 1mdvA1 LYS 57 HB3 -0.35 0.02 0.08 -0.04 1.79 1.51 1mdvA1 LYS 57 HG2 -0.17 -0.02 0.06 -0.04 1.46 1.30 1mdvA1 LYS 57 HG3 -0.18 0.02 -0.17 -0.04 1.46 1.09 1mdvA1 LYS 57 HD2 -0.48 0.02 0.01 -0.04 1.69 1.20 1mdvA1 LYS 57 HD3 -0.21 0.02 -0.01 -0.04 1.68 1.43 1mdvA1 LYS 57 HE2 -0.23 -0.00 -0.08 -0.04 2.99 2.64 1mdvA1 LYS 57 HE3 -0.71 -0.01 -0.03 -0.04 2.99 2.20 1mdvA1 LYS 58 H -0.03 0.03 -0.32 -0.55 8.42 7.54 1mdvA1 LYS 58 HA -0.03 0.19 0.60 -0.75 4.32 4.33 1mdvA1 LYS 58 HB2 -0.02 -0.03 0.00 -0.04 1.87 1.78 1mdvA1 LYS 58 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1mdvA1 LYS 58 HG2 -0.04 0.06 -0.02 -0.04 1.46 1.42 1mdvA1 LYS 58 HG3 -0.05 -0.09 -0.06 -0.04 1.46 1.22 1mdvA1 LYS 58 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1mdvA1 LYS 58 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1mdvA1 LYS 58 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1mdvA1 LYS 58 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1mdvA1 ASP 59 H 0.00 0.24 -0.25 -0.55 8.40 7.85 1mdvA1 ASP 59 HA -0.02 0.04 0.54 -0.75 4.63 4.43 1mdvA1 ASP 59 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 1mdvA1 ASP 59 HB3 0.03 0.17 0.21 -0.04 2.70 3.08 1mdvA1 LYS 60 H -0.06 0.19 0.20 -0.55 8.42 8.19 1mdvA1 LYS 60 HA -0.35 0.21 0.84 -0.75 4.32 4.27 1mdvA1 LYS 60 HB2 -0.08 -0.02 0.10 -0.04 1.87 1.83 1mdvA1 LYS 60 HB3 -0.17 0.02 0.18 -0.04 1.79 1.78 1mdvA1 LYS 60 HG2 -0.02 0.15 -0.17 -0.04 1.46 1.39 1mdvA1 LYS 60 HG3 0.00 -0.02 0.00 -0.04 1.46 1.41 1mdvA1 LYS 60 HD2 0.15 -0.03 -0.00 -0.04 1.69 1.77 1mdvA1 LYS 60 HD3 0.03 0.05 -0.23 -0.04 1.68 1.49 1mdvA1 LYS 60 HE2 0.16 -0.03 -0.04 -0.04 2.99 3.04 1mdvA1 LYS 60 HE3 0.04 0.11 -0.06 -0.04 2.99 3.04 1mdvA1 SER 61 H -0.09 -0.05 -0.18 -0.55 8.46 7.60 1mdvA1 SER 61 HA -0.07 0.19 0.55 -0.75 4.49 4.41 1mdvA1 SER 61 HB2 -0.00 0.01 0.19 -0.04 3.95 4.10 1mdvA1 SER 61 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 1mdvA1 ALA 62 H 0.03 0.16 0.15 -0.55 8.40 8.19 1mdvA1 ALA 62 HA 0.19 0.17 0.44 -0.75 4.34 4.40 1mdvA1 ALA 62 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 1mdvA1 LYS 63 H 0.06 -0.11 -0.51 -0.55 8.42 7.31 1mdvA1 LYS 63 HA 0.12 0.31 0.59 -0.75 4.32 4.58 1mdvA1 LYS 63 HB2 0.05 -0.08 -0.01 -0.04 1.87 1.78 1mdvA1 LYS 63 HB3 0.06 -0.09 0.07 -0.04 1.79 1.79 1mdvA1 LYS 63 HG2 0.03 -0.07 -0.04 -0.04 1.46 1.33 1mdvA1 LYS 63 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1mdvA1 LYS 63 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 1mdvA1 LYS 63 HD3 -0.01 0.25 0.00 -0.04 1.68 1.88 1mdvA1 LYS 63 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1mdvA1 LYS 63 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 1mdvA1 GLY 64 H 0.11 0.28 -0.33 -0.55 8.43 7.95 1mdvA1 GLY 64 HA2 0.16 -0.00 0.41 -0.51 4.01 4.07 1mdvA1 GLY 64 HA3 0.16 0.15 0.27 -0.51 4.01 4.08 1mdvA1 TYR 65 H 0.28 0.28 0.22 -0.55 8.29 8.52 1mdvA1 TYR 65 HA 0.08 0.22 0.62 -0.75 4.56 4.72 1mdvA1 TYR 65 HB2 0.10 0.16 -0.05 -0.04 3.06 3.23 1mdvA1 TYR 65 HB3 0.11 -0.11 0.10 -0.04 2.98 3.04 1mdvA1 TYR 65 HD2 0.09 0.07 -0.07 -0.04 7.15 7.20 1mdvA1 TYR 65 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 1mdvA1 TYR 66 H 0.34 0.11 0.06 -0.55 8.29 8.25 1mdvA1 TYR 66 HA 0.10 0.13 0.42 -0.75 4.56 4.46 1mdvA1 TYR 66 HB2 0.10 0.03 0.06 -0.04 3.06 3.21 1mdvA1 TYR 66 HB3 0.09 -0.02 0.05 -0.04 2.98 3.05 1mdvA1 TYR 66 HD2 -0.01 0.03 -0.17 -0.04 7.15 6.96 1mdvA1 TYR 66 HE2 -0.21 0.02 -0.04 -0.04 6.85 6.58 1mdvA1 HIS 67 H 0.31 0.05 -0.38 -0.55 8.41 7.84 1mdvA1 HIS 67 HA 0.12 0.02 0.39 -0.75 4.63 4.40 1mdvA1 HIS 67 HB2 0.11 0.08 0.06 -0.04 3.26 3.47 1mdvA1 HIS 67 HB3 0.09 -0.04 -0.04 -0.04 3.20 3.16 1mdvA1 HIS 67 HD2 0.04 0.07 -0.12 -0.04 6.97 6.92 1mdvA1 HIS 67 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 1mdvA1 VAL 68 H -0.03 0.31 -0.31 -0.55 8.24 7.66 1mdvA1 VAL 68 HA -0.37 0.07 0.30 -0.75 4.13 3.38 1mdvA1 VAL 68 HB -0.34 -0.01 0.09 -0.04 2.12 1.81 1mdvA1 VAL 68 HG13 -0.17 0.02 0.02 -0.04 0.97 0.80 1mdvA1 VAL 68 HG23 -0.35 0.01 0.02 -0.04 0.95 0.58 1mdvA1 MET 69 H -0.27 0.18 -0.56 -0.55 8.47 7.27 1mdvA1 MET 69 HA -0.36 0.09 0.94 -0.75 4.52 4.44 1mdvA1 MET 69 HB2 -0.47 0.05 0.07 -0.04 2.15 1.76 1mdvA1 MET 69 HB3 -0.57 -0.04 0.07 -0.04 2.03 1.44 1mdvA1 MET 69 HG2 -0.54 0.15 -0.05 -0.04 2.63 2.15 1mdvA1 MET 69 HG3 -0.59 -0.03 -0.03 -0.04 2.56 1.87 1mdvA1 MET 69 HE3 -0.31 0.01 -0.08 -0.04 2.10 1.69 1mdvA1 HIS 70 H -0.22 0.33 0.04 -0.55 8.41 8.01 1mdvA1 HIS 70 HA -0.23 0.13 1.12 -0.75 4.63 4.90 1mdvA1 HIS 70 HB2 -0.59 0.07 0.08 -0.04 3.26 2.77 1mdvA1 HIS 70 HB3 -0.26 -0.04 0.02 -0.04 3.20 2.88 1mdvA1 HIS 70 HD2 -0.15 0.02 -0.03 -0.04 6.97 6.77 1mdvA1 HIS 70 HE1 -0.19 -0.01 -0.03 -0.04 7.75 7.47 1mdvA1 ASP 71 H -0.12 0.44 0.21 -0.55 8.40 8.38 1mdvA1 ASP 71 HA 0.01 0.07 0.55 -0.75 4.63 4.50 1mdvA1 ASP 71 HB2 -0.22 0.19 0.07 -0.04 2.71 2.71 1mdvA1 ASP 71 HB3 0.03 -0.12 0.06 -0.04 2.70 2.62 1mdvA1 LYS 72 H 0.00 0.06 0.15 -0.55 8.42 8.08 1mdvA1 LYS 72 HA -0.04 0.17 0.80 -0.75 4.32 4.50 1mdvA1 LYS 72 HB2 0.00 -0.04 0.10 -0.04 1.87 1.90 1mdvA1 LYS 72 HB3 -0.01 0.02 0.00 -0.04 1.79 1.77 1mdvA1 LYS 72 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.36 1mdvA1 LYS 72 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.37 1mdvA1 LYS 72 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1mdvA1 LYS 72 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1mdvA1 LYS 72 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1mdvA1 LYS 72 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1mdvA1 ASN 73 H 0.01 0.05 0.03 -0.55 8.53 8.08 1mdvA1 ASN 73 HA -0.01 0.20 0.87 -0.75 4.76 5.07 1mdvA1 ASN 73 HB2 0.04 -0.04 0.19 -0.04 2.88 3.03 1mdvA1 ASN 73 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 1mdvA1 ASN 73 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.94 1mdvA1 ASN 73 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 1mdvA1 THR 74 H -0.03 0.38 0.09 -0.55 8.28 8.18 1mdvA1 THR 74 HA 0.02 0.10 0.73 -0.75 4.39 4.48 1mdvA1 THR 74 HB -0.00 -0.07 0.01 -0.04 4.32 4.22 1mdvA1 THR 74 HG23 -0.14 -0.02 -0.33 -0.04 1.22 0.69 1mdvA1 LYS 75 H 0.01 0.13 0.12 -0.55 8.42 8.12 1mdvA1 LYS 75 HA -0.19 0.05 0.38 -0.75 4.32 3.81 1mdvA1 LYS 75 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1mdvA1 LYS 75 HB3 -0.61 0.04 0.01 -0.04 1.79 1.19 1mdvA1 LYS 75 HG2 -0.13 0.01 0.04 -0.04 1.46 1.34 1mdvA1 LYS 75 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.39 1mdvA1 LYS 75 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1mdvA1 LYS 75 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1mdvA1 LYS 75 HE2 -0.31 0.04 0.00 -0.04 2.99 2.69 1mdvA1 LYS 75 HE3 -0.18 -0.00 0.03 -0.04 2.99 2.79 1mdvA1 PHE 76 H 0.08 0.13 -0.26 -0.55 8.34 7.74 1mdvA1 PHE 76 HA -0.05 0.12 0.73 -0.75 4.62 4.67 1mdvA1 PHE 76 HB2 -0.10 -0.04 0.00 -0.04 3.15 2.97 1mdvA1 PHE 76 HB3 -0.05 0.19 0.10 -0.04 3.06 3.26 1mdvA1 PHE 76 HD2 -0.10 -0.02 -0.01 -0.04 7.28 7.11 1mdvA1 PHE 76 HE2 -0.11 -0.04 -0.02 -0.04 7.38 7.17 1mdvA1 PHE 76 HZ -0.10 0.01 -0.02 -0.04 7.32 7.17 1mdvA1 LYS 77 H 0.06 0.11 0.09 -0.55 8.42 8.12 1mdvA1 LYS 77 HA -0.03 0.04 0.51 -0.75 4.32 4.09 1mdvA1 LYS 77 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1mdvA1 LYS 77 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.71 1mdvA1 LYS 77 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 1mdvA1 LYS 77 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1mdvA1 LYS 77 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1mdvA1 LYS 77 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1mdvA1 LYS 77 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1mdvA1 LYS 77 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1mdvA1 SER 78 H -0.08 0.05 0.16 -0.55 8.46 8.04 1mdvA1 SER 78 HA -0.16 0.28 0.67 -0.75 4.49 4.52 1mdvA1 SER 78 HB2 -0.23 -0.02 -0.14 -0.04 3.95 3.52 1mdvA1 SER 78 HB3 -0.18 0.09 -0.02 -0.04 3.93 3.78 1mdvA1 CYS 79 H -0.27 0.29 0.21 -0.55 8.50 8.18 1mdvA1 CYS 79 HA -0.32 0.05 0.37 -0.75 4.58 3.92 1mdvA1 CYS 79 HB2 -0.38 0.15 0.23 -0.04 2.97 2.92 1mdvA1 CYS 79 HB3 -0.40 -0.02 0.12 -0.04 2.97 2.62 1mdvA1 VAL 80 H -0.26 0.30 -0.02 -0.55 8.24 7.71 1mdvA1 VAL 80 HA -0.15 0.13 0.48 -0.75 4.13 3.84 1mdvA1 VAL 80 HB -0.11 0.12 0.05 -0.04 2.12 2.14 1mdvA1 VAL 80 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1mdvA1 VAL 80 HG23 -0.13 0.03 0.13 -0.04 0.95 0.94 1mdvA1 GLY 81 H -0.12 0.07 -0.35 -0.55 8.43 7.49 1mdvA1 GLY 81 HA2 -0.04 0.03 0.34 -0.51 4.01 3.84 1mdvA1 GLY 81 HA3 -0.06 -0.00 0.31 -0.51 4.01 3.75 1mdvA1 CYS 82 H -0.06 0.57 -0.19 -0.55 8.50 8.27 1mdvA1 CYS 82 HA 0.02 0.03 0.54 -0.75 4.58 4.42 1mdvA1 CYS 82 HB2 0.01 -0.03 0.02 -0.04 2.97 2.93 1mdvA1 CYS 82 HB3 0.01 0.16 0.04 -0.04 2.97 3.15 1mdvA1 HIS 83 H 0.06 0.41 -0.19 -0.55 8.41 8.15 1mdvA1 HIS 83 HA -0.01 -0.02 0.38 -0.75 4.63 4.23 1mdvA1 HIS 83 HB2 -0.04 0.13 0.18 -0.04 3.26 3.50 1mdvA1 HIS 83 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.07 1mdvA1 HIS 83 HD2 0.01 -0.12 -0.07 -0.04 6.97 6.74 1mdvA1 HIS 83 HE1 -0.00 -0.07 0.04 -0.04 7.75 7.67 1mdvA1 VAL 84 H 0.05 0.38 -0.40 -0.55 8.24 7.72 1mdvA1 VAL 84 HA 0.03 0.05 0.45 -0.75 4.13 3.90 1mdvA1 VAL 84 HB 0.01 0.13 0.11 -0.04 2.12 2.33 1mdvA1 VAL 84 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 1mdvA1 VAL 84 HG23 0.01 0.07 0.02 -0.04 0.95 1.01 1mdvA1 GLU 85 H 0.02 0.30 -0.09 -0.55 8.60 8.29 1mdvA1 GLU 85 HA 0.00 0.03 0.45 -0.75 4.29 4.02 1mdvA1 GLU 85 HB2 0.01 0.12 0.13 -0.04 2.09 2.32 1mdvA1 GLU 85 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 1mdvA1 GLU 85 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1mdvA1 GLU 85 HG3 0.01 0.10 0.12 -0.04 2.34 2.52 1mdvA1 VAL 86 H 0.02 0.38 -0.21 -0.55 8.24 7.88 1mdvA1 VAL 86 HA -0.01 0.03 0.40 -0.75 4.13 3.79 1mdvA1 VAL 86 HB -0.03 0.10 0.06 -0.04 2.12 2.20 1mdvA1 VAL 86 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.73 1mdvA1 VAL 86 HG23 0.02 0.04 -0.00 -0.04 0.95 0.96 1mdvA1 ALA 87 H -0.01 0.35 -0.34 -0.55 8.40 7.86 1mdvA1 ALA 87 HA -0.03 0.04 0.55 -0.75 4.34 4.14 1mdvA1 ALA 87 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.32 1mdvA1 GLY 88 H -0.01 0.34 -0.24 -0.55 8.43 7.98 1mdvA1 GLY 88 HA2 -0.00 0.07 0.32 -0.51 4.01 3.89 1mdvA1 GLY 88 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 1mdvA1 ALA 89 H -0.01 0.13 0.20 -0.55 8.40 8.18 1mdvA1 ALA 89 HA -0.00 0.20 0.76 -0.75 4.34 4.54 1mdvA1 ALA 89 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 1mdvA1 ASP 90 H -0.01 0.62 -0.04 -0.55 8.40 8.42 1mdvA1 ASP 90 HA -0.01 0.07 0.77 -0.75 4.63 4.71 1mdvA1 ASP 90 HB2 -0.01 0.06 0.14 -0.04 2.71 2.85 1mdvA1 ASP 90 HB3 -0.02 0.13 0.23 -0.04 2.70 3.01 1mdvA1 ALA 91 H -0.01 0.26 0.17 -0.55 8.40 8.28 1mdvA1 ALA 91 HA -0.00 0.15 0.37 -0.75 4.34 4.10 1mdvA1 ALA 91 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1mdvA1 ALA 92 H -0.01 0.11 -0.04 -0.55 8.40 7.91 1mdvA1 ALA 92 HA -0.01 0.12 0.44 -0.75 4.34 4.14 1mdvA1 ALA 92 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1mdvA1 LYS 93 H -0.01 0.10 -0.38 -0.55 8.42 7.57 1mdvA1 LYS 93 HA -0.03 0.11 0.59 -0.75 4.32 4.24 1mdvA1 LYS 93 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 1mdvA1 LYS 93 HB3 -0.03 0.14 0.07 -0.04 1.79 1.94 1mdvA1 LYS 93 HG2 -0.05 0.05 -0.12 -0.04 1.46 1.29 1mdvA1 LYS 93 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.38 1mdvA1 LYS 93 HD2 -0.04 0.05 0.02 -0.04 1.69 1.69 1mdvA1 LYS 93 HD3 -0.06 0.04 -0.03 -0.04 1.68 1.59 1mdvA1 LYS 93 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1mdvA1 LYS 93 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.86 1mdvA1 LYS 94 H -0.01 0.35 -0.17 -0.55 8.42 8.03 1mdvA1 LYS 94 HA -0.01 0.09 0.38 -0.75 4.32 4.02 1mdvA1 LYS 94 HB2 -0.00 0.13 -0.00 -0.04 1.87 1.95 1mdvA1 LYS 94 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 1mdvA1 LYS 94 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.23 1mdvA1 LYS 94 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1mdvA1 LYS 94 HD2 0.00 0.10 -0.06 -0.04 1.69 1.69 1mdvA1 LYS 94 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 1mdvA1 LYS 94 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1mdvA1 LYS 94 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1mdvA1 LYS 95 H -0.00 0.28 -0.41 -0.55 8.42 7.74 1mdvA1 LYS 95 HA 0.01 0.02 0.37 -0.75 4.32 3.96 1mdvA1 LYS 95 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 1mdvA1 LYS 95 HB3 -0.00 0.15 0.12 -0.04 1.79 2.01 1mdvA1 LYS 95 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 1mdvA1 LYS 95 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1mdvA1 LYS 95 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1mdvA1 LYS 95 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1mdvA1 LYS 95 HE2 -0.00 0.11 0.08 -0.04 2.99 3.13 1mdvA1 LYS 95 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1mdvA1 ASP 96 H -0.01 0.24 -0.16 -0.55 8.40 7.92 1mdvA1 ASP 96 HA -0.01 0.07 0.39 -0.75 4.63 4.34 1mdvA1 ASP 96 HB2 -0.03 0.07 0.15 -0.04 2.71 2.86 1mdvA1 ASP 96 HB3 -0.03 -0.04 0.07 -0.04 2.70 2.67 1mdvA1 LEU 97 H -0.01 0.31 -0.37 -0.55 8.37 7.75 1mdvA1 LEU 97 HA 0.03 0.15 0.97 -0.75 4.35 4.75 1mdvA1 LEU 97 HB2 -0.05 0.09 0.02 -0.04 1.64 1.66 1mdvA1 LEU 97 HB3 -0.13 -0.05 0.12 -0.04 1.64 1.54 1mdvA1 LEU 97 HG -0.10 -0.01 -0.09 -0.04 1.64 1.39 1mdvA1 LEU 97 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.59 1mdvA1 LEU 97 HD23 -0.25 0.00 -0.04 -0.04 0.89 0.55 1mdvA1 THR 98 H 0.02 0.26 -0.08 -0.55 8.28 7.94 1mdvA1 THR 98 HA 0.03 0.18 0.81 -0.75 4.39 4.66 1mdvA1 THR 98 HB 0.02 -0.08 0.13 -0.04 4.32 4.36 1mdvA1 THR 98 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.98 1mdvA1 GLY 99 H 0.02 0.35 0.09 -0.55 8.43 8.34 1mdvA1 GLY 99 HA2 0.03 -0.01 0.56 -0.51 4.01 4.07 1mdvA1 GLY 99 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 1mdvA1 CYS 100 H 0.05 0.05 0.15 -0.55 8.50 8.20 1mdvA1 CYS 100 HA 0.11 0.14 0.41 -0.75 4.58 4.49 1mdvA1 CYS 100 HB2 0.06 -0.07 0.07 -0.04 2.97 3.00 1mdvA1 CYS 100 HB3 0.11 -0.00 0.01 -0.04 2.97 3.04 1mdvA1 LYS 101 H 0.05 0.02 -0.01 -0.55 8.42 7.93 1mdvA1 LYS 101 HA 0.06 -0.00 0.47 -0.75 4.32 4.09 1mdvA1 LYS 101 HB2 0.03 -0.05 0.11 -0.04 1.87 1.92 1mdvA1 LYS 101 HB3 0.03 0.05 0.02 -0.04 1.79 1.84 1mdvA1 LYS 101 HG2 0.03 0.03 -0.06 -0.04 1.46 1.42 1mdvA1 LYS 101 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1mdvA1 LYS 101 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1mdvA1 LYS 101 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1mdvA1 LYS 101 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1mdvA1 LYS 101 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1mdvA1 LYS 102 H 0.06 0.08 0.16 -0.55 8.42 8.17 1mdvA1 LYS 102 HA 0.05 0.00 0.33 -0.75 4.32 3.95 1mdvA1 LYS 102 HB2 0.03 0.12 -0.12 -0.04 1.87 1.85 1mdvA1 LYS 102 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 1mdvA1 LYS 102 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 1mdvA1 LYS 102 HG3 0.03 -0.07 -0.09 -0.04 1.46 1.29 1mdvA1 LYS 102 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1mdvA1 LYS 102 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1mdvA1 LYS 102 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1mdvA1 LYS 102 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1mdvA1 SER 103 H 0.09 0.10 -0.01 -0.55 8.46 8.10 1mdvA1 SER 103 HA -0.01 0.26 0.75 -0.75 4.49 4.74 1mdvA1 SER 103 HB2 -0.03 0.40 -0.04 -0.04 3.95 4.24 1mdvA1 SER 103 HB3 -0.10 -0.07 0.07 -0.04 3.93 3.79 1mdvA1 LYS 104 H -0.03 0.32 0.17 -0.55 8.42 8.33 1mdvA1 LYS 104 HA 0.00 0.08 0.41 -0.75 4.32 4.06 1mdvA1 LYS 104 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1mdvA1 LYS 104 HB3 -0.01 0.06 0.06 -0.04 1.79 1.85 1mdvA1 LYS 104 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 1mdvA1 LYS 104 HG3 0.00 -0.01 0.05 -0.04 1.46 1.47 1mdvA1 LYS 104 HD2 -0.01 0.03 0.02 -0.04 1.69 1.70 1mdvA1 LYS 104 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 1mdvA1 LYS 104 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1mdvA1 LYS 104 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1mdvA1 CYS 105 H -0.13 0.10 -0.28 -0.55 8.50 7.65 1mdvA1 CYS 105 HA -0.07 0.15 0.50 -0.75 4.58 4.40 1mdvA1 CYS 105 HB2 -0.44 0.01 -0.00 -0.04 2.97 2.49 1mdvA1 CYS 105 HB3 -0.24 0.02 0.01 -0.04 2.97 2.72 1mdvA1 HIS 106 H -0.12 0.22 -0.33 -0.55 8.41 7.64 1mdvA1 HIS 106 HA 0.02 0.25 0.75 -0.75 4.63 4.90 1mdvA1 HIS 106 HB2 0.03 0.02 0.03 -0.04 3.26 3.30 1mdvA1 HIS 106 HB3 0.04 0.04 0.13 -0.04 3.20 3.37 1mdvA1 HIS 106 HD2 0.05 0.09 -0.11 -0.04 6.97 6.95 1mdvA1 HIS 106 HE1 0.09 0.01 0.00 -0.04 7.75 7.81 1mdvA1 GLU 107 H 0.04 0.23 -0.56 -0.55 8.60 7.77 1mdvA1 GLU 107 HA 0.06 0.15 0.31 -0.75 4.29 4.06 1mdvA1 GLU 107 HB2 0.03 0.15 0.01 -0.04 2.09 2.24 1mdvA1 GLU 107 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1mdvA1 GLU 107 HG2 0.04 -0.01 -0.10 -0.04 2.34 2.22 1mdvA1 GLU 107 HG3 0.04 0.09 -0.07 -0.04 2.34 2.35