============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 20 1.000 1.186 -10.595 -5.649 -99.200 -91.000 HIS 34 0.900 15.817 5.495 7.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mi2A17 ALA 1 HA 0.00 -0.09 0.23 -0.75 4.34 3.73 1mi2A17 ALA 1 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1mi2A17 VAL 2 H 0.00 0.09 0.07 -0.55 8.24 7.86 1mi2A17 VAL 2 HA 0.00 -0.04 0.30 -0.75 4.13 3.64 1mi2A17 VAL 2 HB 0.00 -0.05 -0.02 -0.04 2.12 2.01 1mi2A17 VAL 2 HG13 0.00 -0.00 -0.30 -0.04 0.97 0.63 1mi2A17 VAL 2 HG23 0.00 -0.01 0.10 -0.04 0.95 1.01 1mi2A17 VAL 3 H 0.01 0.08 -0.58 -0.55 8.24 7.20 1mi2A17 VAL 3 HA 0.00 0.06 0.59 -0.75 4.13 4.03 1mi2A17 VAL 3 HB 0.00 0.15 -0.08 -0.04 2.12 2.15 1mi2A17 VAL 3 HG13 0.00 -0.05 -0.22 -0.04 0.97 0.66 1mi2A17 VAL 3 HG23 0.00 0.06 -0.03 -0.04 0.95 0.94 1mi2A17 ALA 4 H 0.00 0.21 -0.00 -0.55 8.40 8.06 1mi2A17 ALA 4 HA 0.01 0.06 0.42 -0.75 4.34 4.08 1mi2A17 ALA 4 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1mi2A17 SER 5 H 0.01 0.63 -0.18 -0.55 8.46 8.37 1mi2A17 SER 5 HA 0.00 0.04 0.26 -0.75 4.49 4.04 1mi2A17 SER 5 HB2 0.01 0.13 0.10 -0.04 3.95 4.14 1mi2A17 SER 5 HB3 0.01 -0.16 0.14 -0.04 3.93 3.88 1mi2A17 GLU 6 H 0.01 0.10 -0.15 -0.55 8.60 8.01 1mi2A17 GLU 6 HA 0.01 0.25 0.81 -0.75 4.29 4.61 1mi2A17 GLU 6 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1mi2A17 GLU 6 HB3 0.02 0.00 0.20 -0.04 1.99 2.18 1mi2A17 GLU 6 HG2 0.01 0.12 -0.06 -0.04 2.34 2.36 1mi2A17 GLU 6 HG3 0.01 -0.08 -0.37 -0.04 2.34 1.86 1mi2A17 LEU 7 H 0.02 0.27 -0.46 -0.55 8.37 7.65 1mi2A17 LEU 7 HA 0.07 0.17 0.66 -0.75 4.35 4.50 1mi2A17 LEU 7 HB2 0.02 -0.10 -0.01 -0.04 1.64 1.51 1mi2A17 LEU 7 HB3 0.04 0.13 -0.01 -0.04 1.64 1.75 1mi2A17 LEU 7 HG 0.03 -0.02 -0.16 -0.04 1.64 1.46 1mi2A17 LEU 7 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1mi2A17 LEU 7 HD23 0.04 0.17 0.18 -0.04 0.89 1.23 1mi2A17 ARG 8 H 0.02 0.27 -0.56 -0.55 8.46 7.64 1mi2A17 ARG 8 HA -0.07 0.05 0.25 -0.75 4.34 3.81 1mi2A17 ARG 8 HB2 -0.07 0.02 0.03 -0.04 1.90 1.85 1mi2A17 ARG 8 HB3 -0.41 -0.06 -0.13 -0.04 1.80 1.16 1mi2A17 ARG 8 HG2 -0.26 -0.02 -0.07 -0.04 1.67 1.29 1mi2A17 ARG 8 HG3 -0.11 0.03 0.06 -0.04 1.67 1.61 1mi2A17 ARG 8 HD2 -0.08 0.02 -0.01 -0.04 3.22 3.10 1mi2A17 ARG 8 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1mi2A17 CYS 9 H 0.18 -0.15 -0.96 -0.55 8.50 7.02 1mi2A17 CYS 9 HA 0.19 -0.03 0.23 -0.75 4.58 4.22 1mi2A17 CYS 9 HB2 0.34 -0.08 0.04 -0.04 2.97 3.23 1mi2A17 CYS 9 HB3 0.12 0.06 0.07 -0.04 2.97 3.17 1mi2A17 GLN 10 H 0.09 0.10 0.13 -0.55 8.47 8.24 1mi2A17 GLN 10 HA 0.01 0.20 0.64 -0.75 4.36 4.45 1mi2A17 GLN 10 HB2 0.02 -0.02 0.08 -0.04 2.15 2.18 1mi2A17 GLN 10 HB3 0.03 0.01 0.04 -0.04 2.02 2.05 1mi2A17 GLN 10 HG2 0.04 0.00 -0.04 -0.04 2.40 2.36 1mi2A17 GLN 10 HG3 0.02 -0.01 -0.13 -0.04 2.39 2.23 1mi2A17 GLN 10 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 1mi2A17 GLN 10 HE22 0.12 0.06 -0.02 -0.04 7.69 7.80 1mi2A17 CYS 11 H 0.05 0.11 -0.23 -0.55 8.50 7.88 1mi2A17 CYS 11 HA 0.01 0.07 0.48 -0.75 4.58 4.39 1mi2A17 CYS 11 HB2 0.02 -0.07 -0.25 -0.04 2.97 2.63 1mi2A17 CYS 11 HB3 0.02 0.13 -0.03 -0.04 2.97 3.05 1mi2A17 LEU 12 H 0.01 0.08 0.11 -0.55 8.37 8.02 1mi2A17 LEU 12 HA 0.02 0.13 0.66 -0.75 4.35 4.41 1mi2A17 LEU 12 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.54 1mi2A17 LEU 12 HB3 0.01 -0.06 0.10 -0.04 1.64 1.65 1mi2A17 LEU 12 HG 0.01 0.04 -0.23 -0.04 1.64 1.43 1mi2A17 LEU 12 HD13 0.01 -0.07 -0.16 -0.04 0.93 0.67 1mi2A17 LEU 12 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 1mi2A17 LYS 13 H 0.01 -0.01 0.09 -0.55 8.42 7.96 1mi2A17 LYS 13 HA 0.01 0.25 0.79 -0.75 4.32 4.62 1mi2A17 LYS 13 HB2 0.01 -0.06 0.01 -0.04 1.87 1.78 1mi2A17 LYS 13 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1mi2A17 LYS 13 HG2 0.01 0.18 -0.09 -0.04 1.46 1.52 1mi2A17 LYS 13 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.26 1mi2A17 LYS 13 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1mi2A17 LYS 13 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 1mi2A17 LYS 13 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1mi2A17 LYS 13 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1mi2A17 THR 14 H 0.01 0.23 0.12 -0.55 8.28 8.09 1mi2A17 THR 14 HA 0.01 0.18 0.50 -0.75 4.39 4.33 1mi2A17 THR 14 HB 0.01 -0.12 -0.98 -0.04 4.32 3.19 1mi2A17 THR 14 HG23 0.01 0.03 -0.21 -0.04 1.22 1.02 1mi2A17 LEU 15 H 0.02 0.58 0.33 -0.55 8.37 8.74 1mi2A17 LEU 15 HA 0.02 0.25 0.85 -0.75 4.35 4.72 1mi2A17 LEU 15 HB2 0.04 -0.13 0.03 -0.04 1.64 1.53 1mi2A17 LEU 15 HB3 0.03 0.06 0.00 -0.04 1.64 1.69 1mi2A17 LEU 15 HG 0.02 0.21 0.15 -0.04 1.64 1.97 1mi2A17 LEU 15 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1mi2A17 LEU 15 HD23 0.02 0.04 -0.29 -0.04 0.89 0.61 1mi2A17 PRO 16 HA 0.05 0.02 0.55 -0.51 4.44 4.54 1mi2A17 PRO 16 HB2 0.03 0.05 0.04 -0.04 2.28 2.36 1mi2A17 PRO 16 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1mi2A17 PRO 16 HG2 0.02 0.09 -0.01 -0.04 2.03 2.09 1mi2A17 PRO 16 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1mi2A17 PRO 16 HD2 0.03 0.11 0.15 -0.04 3.68 3.94 1mi2A17 PRO 16 HD3 0.02 0.25 0.26 -0.04 3.65 4.15 1mi2A17 ARG 17 H 0.08 0.02 -0.45 -0.55 8.46 7.56 1mi2A17 ARG 17 HA 0.38 0.08 0.37 -0.75 4.34 4.42 1mi2A17 ARG 17 HB2 0.05 0.19 0.00 -0.04 1.90 2.11 1mi2A17 ARG 17 HB3 0.06 -0.07 -0.14 -0.04 1.80 1.61 1mi2A17 ARG 17 HG2 0.07 -0.03 0.14 -0.04 1.67 1.81 1mi2A17 ARG 17 HG3 0.39 0.07 0.07 -0.04 1.67 2.17 1mi2A17 ARG 17 HD2 -0.57 0.02 0.05 -0.04 3.22 2.68 1mi2A17 ARG 17 HD3 -0.15 -0.01 0.02 -0.04 3.22 3.04 1mi2A17 VAL 18 H 0.09 0.11 -0.07 -0.55 8.24 7.82 1mi2A17 VAL 18 HA 0.05 0.07 0.27 -0.75 4.13 3.76 1mi2A17 VAL 18 HB -0.03 0.06 -0.21 -0.04 2.12 1.90 1mi2A17 VAL 18 HG13 0.00 0.04 -0.05 -0.04 0.97 0.91 1mi2A17 VAL 18 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1mi2A17 ASP 19 H 0.02 0.16 0.01 -0.55 8.40 8.04 1mi2A17 ASP 19 HA 0.07 0.10 0.35 -0.75 4.63 4.39 1mi2A17 ASP 19 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1mi2A17 ASP 19 HB3 0.01 -0.01 0.12 -0.04 2.70 2.77 1mi2A17 PHE 20 H 0.24 1.30 0.61 -0.55 8.34 9.93 1mi2A17 PHE 20 HA 0.00 0.01 0.19 -0.75 4.62 4.07 1mi2A17 PHE 20 HB2 0.00 0.17 0.17 -0.04 3.15 3.45 1mi2A17 PHE 20 HB3 0.00 -0.13 0.13 -0.04 3.06 3.03 1mi2A17 PHE 20 HD2 0.00 -0.02 -0.10 -0.04 7.28 7.12 1mi2A17 PHE 20 HE2 0.00 0.04 -0.03 -0.04 7.38 7.34 1mi2A17 PHE 20 HZ 0.00 -0.04 -0.84 -0.04 7.32 6.40 1mi2A17 LYS 21 H 0.23 0.11 -0.04 -0.55 8.42 8.17 1mi2A17 LYS 21 HA 0.12 0.07 0.31 -0.75 4.32 4.06 1mi2A17 LYS 21 HB2 0.07 -0.05 -0.01 -0.04 1.87 1.83 1mi2A17 LYS 21 HB3 0.05 0.04 0.04 -0.04 1.79 1.88 1mi2A17 LYS 21 HG2 0.05 0.02 0.04 -0.04 1.46 1.54 1mi2A17 LYS 21 HG3 0.12 0.01 0.07 -0.04 1.46 1.62 1mi2A17 LYS 21 HD2 0.06 0.00 0.04 -0.04 1.69 1.75 1mi2A17 LYS 21 HD3 0.08 -0.05 0.01 -0.04 1.68 1.68 1mi2A17 LYS 21 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1mi2A17 LYS 21 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1mi2A17 ASN 22 H 0.04 0.22 -0.90 -0.55 8.53 7.34 1mi2A17 ASN 22 HA 0.00 0.10 0.67 -0.75 4.76 4.77 1mi2A17 ASN 22 HB2 0.02 -0.04 0.10 -0.04 2.88 2.91 1mi2A17 ASN 22 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.71 1mi2A17 ASN 22 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1mi2A17 ASN 22 HD22 0.00 0.27 0.06 -0.04 7.74 8.04 1mi2A17 ILE 23 H -0.07 0.54 0.15 -0.55 8.25 8.32 1mi2A17 ILE 23 HA -0.10 0.20 0.46 -0.75 4.18 3.99 1mi2A17 ILE 23 HB -0.33 0.31 0.20 -0.04 1.89 2.03 1mi2A17 ILE 23 HG12 -0.54 -0.09 -0.13 -0.04 1.49 0.70 1mi2A17 ILE 23 HG13 -0.20 0.02 -0.09 -0.04 1.21 0.89 1mi2A17 ILE 23 HG23 -0.23 -0.04 -0.16 -0.04 0.93 0.46 1mi2A17 ILE 23 HD13 -0.12 -0.00 -0.59 -0.04 0.88 0.13 1mi2A17 GLN 24 H -0.05 0.26 0.17 -0.55 8.47 8.30 1mi2A17 GLN 24 HA -0.04 0.15 0.61 -0.75 4.36 4.32 1mi2A17 GLN 24 HB2 -0.02 0.04 -0.31 -0.04 2.15 1.81 1mi2A17 GLN 24 HB3 -0.03 -0.07 -0.16 -0.04 2.02 1.73 1mi2A17 GLN 24 HG2 -0.02 -0.03 0.10 -0.04 2.40 2.41 1mi2A17 GLN 24 HG3 -0.02 0.04 0.06 -0.04 2.39 2.44 1mi2A17 GLN 24 HE21 -0.01 0.03 0.03 -0.04 6.97 6.97 1mi2A17 GLN 24 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 1mi2A17 SER 25 H -0.07 0.28 -0.12 -0.55 8.46 8.01 1mi2A17 SER 25 HA -0.04 0.12 0.46 -0.75 4.49 4.28 1mi2A17 SER 25 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 1mi2A17 SER 25 HB3 -0.03 0.02 -0.58 -0.04 3.93 3.30 1mi2A17 LEU 26 H -0.04 0.26 0.16 -0.55 8.37 8.20 1mi2A17 LEU 26 HA -0.05 0.09 0.99 -0.75 4.35 4.63 1mi2A17 LEU 26 HB2 -0.08 0.00 -0.23 -0.04 1.64 1.30 1mi2A17 LEU 26 HB3 -0.04 0.02 -0.09 -0.04 1.64 1.48 1mi2A17 LEU 26 HG -0.13 0.01 -0.08 -0.04 1.64 1.40 1mi2A17 LEU 26 HD13 -0.07 -0.00 -0.15 -0.04 0.93 0.67 1mi2A17 LEU 26 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 1mi2A17 SER 27 H -0.03 0.31 0.17 -0.55 8.46 8.36 1mi2A17 SER 27 HA -0.01 0.19 0.98 -0.75 4.49 4.89 1mi2A17 SER 27 HB2 -0.01 0.25 0.13 -0.04 3.95 4.28 1mi2A17 SER 27 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.84 1mi2A17 VAL 28 H -0.00 0.25 0.16 -0.55 8.24 8.10 1mi2A17 VAL 28 HA -0.00 0.16 1.07 -0.75 4.13 4.60 1mi2A17 VAL 28 HB -0.00 -0.04 -0.11 -0.04 2.12 1.92 1mi2A17 VAL 28 HG13 0.00 0.01 -0.06 -0.04 0.97 0.87 1mi2A17 VAL 28 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 1mi2A17 THR 29 H 0.00 0.76 0.41 -0.55 8.28 8.90 1mi2A17 THR 29 HA 0.00 0.16 0.96 -0.75 4.39 4.76 1mi2A17 THR 29 HB 0.01 -0.09 -0.16 -0.04 4.32 4.03 1mi2A17 THR 29 HG23 0.01 0.10 -0.01 -0.04 1.22 1.29 1mi2A17 PRO 30 HA -0.01 -0.01 0.48 -0.51 4.44 4.39 1mi2A17 PRO 30 HB2 -0.01 0.16 0.08 -0.04 2.28 2.47 1mi2A17 PRO 30 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.06 1mi2A17 PRO 30 HG2 0.00 0.08 0.02 -0.04 2.03 2.10 1mi2A17 PRO 30 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1mi2A17 PRO 30 HD2 0.01 0.09 0.24 -0.04 3.68 3.97 1mi2A17 PRO 30 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 1mi2A17 PRO 31 HA -0.08 0.19 0.39 -0.51 4.44 4.43 1mi2A17 PRO 31 HB2 -0.11 0.02 -0.01 -0.04 2.28 2.14 1mi2A17 PRO 31 HB3 -0.07 -0.07 -0.29 -0.04 2.02 1.55 1mi2A17 PRO 31 HG2 -0.04 0.04 -0.09 -0.04 2.03 1.89 1mi2A17 PRO 31 HG3 -0.04 0.02 -0.16 -0.04 2.03 1.82 1mi2A17 PRO 31 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1mi2A17 PRO 31 HD3 -0.02 0.03 0.13 -0.04 3.65 3.75 1mi2A17 GLY 32 H -0.40 0.14 0.11 -0.55 8.43 7.73 1mi2A17 GLY 32 HA2 -0.05 0.27 0.79 -0.51 4.01 4.50 1mi2A17 GLY 32 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 1mi2A17 PRO 33 HA 0.00 0.12 0.35 -0.51 4.44 4.40 1mi2A17 PRO 33 HB2 0.10 0.04 0.23 -0.04 2.28 2.61 1mi2A17 PRO 33 HB3 0.06 0.04 0.10 -0.04 2.02 2.17 1mi2A17 PRO 33 HG2 0.22 0.04 0.01 -0.04 2.03 2.26 1mi2A17 PRO 33 HG3 0.09 0.06 0.06 -0.04 2.03 2.20 1mi2A17 PRO 33 HD2 0.40 0.10 0.08 -0.04 3.68 4.22 1mi2A17 PRO 33 HD3 0.09 0.17 0.13 -0.04 3.65 4.00 1mi2A17 HIS 34 H -0.40 0.55 -0.57 -0.55 8.41 7.43 1mi2A17 HIS 34 HA 0.00 0.13 0.50 -0.75 4.63 4.50 1mi2A17 HIS 34 HB2 0.00 -0.02 -0.01 -0.04 3.26 3.19 1mi2A17 HIS 34 HB3 0.00 0.23 -0.10 -0.04 3.20 3.29 1mi2A17 HIS 34 HD2 0.00 -0.07 -0.05 -0.04 6.97 6.80 1mi2A17 HIS 34 HE1 -0.00 0.09 -0.08 -0.04 7.75 7.72 1mi2A17 CYS 35 H -1.17 0.08 -0.04 -0.55 8.50 6.81 1mi2A17 CYS 35 HA -0.05 0.25 0.87 -0.75 4.58 4.90 1mi2A17 CYS 35 HB2 -0.03 0.16 0.20 -0.04 2.97 3.26 1mi2A17 CYS 35 HB3 0.09 0.01 0.10 -0.04 2.97 3.13 1mi2A17 ALA 36 H -0.08 0.35 -0.12 -0.55 8.40 8.01 1mi2A17 ALA 36 HA -0.09 0.09 0.29 -0.75 4.34 3.88 1mi2A17 ALA 36 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1mi2A17 GLN 37 H -0.08 0.99 -0.96 -0.55 8.47 7.87 1mi2A17 GLN 37 HA -0.03 0.08 0.88 -0.75 4.36 4.54 1mi2A17 GLN 37 HB2 -0.01 0.11 -0.06 -0.04 2.15 2.14 1mi2A17 GLN 37 HB3 -0.02 0.01 -0.07 -0.04 2.02 1.90 1mi2A17 GLN 37 HG2 -0.03 -0.07 -0.39 -0.04 2.40 1.88 1mi2A17 GLN 37 HG3 -0.04 0.02 -0.12 -0.04 2.39 2.21 1mi2A17 GLN 37 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.86 1mi2A17 GLN 37 HE22 0.00 0.05 0.00 -0.04 7.69 7.70 1mi2A17 THR 38 H -0.02 0.06 0.13 -0.55 8.28 7.90 1mi2A17 THR 38 HA -0.02 0.02 0.33 -0.75 4.39 3.97 1mi2A17 THR 38 HB -0.00 -0.11 -0.05 -0.04 4.32 4.11 1mi2A17 THR 38 HG23 -0.00 0.08 -0.04 -0.04 1.22 1.21 1mi2A17 GLU 39 H -0.00 0.78 0.37 -0.55 8.60 9.20 1mi2A17 GLU 39 HA 0.00 0.19 0.83 -0.75 4.29 4.56 1mi2A17 GLU 39 HB2 0.01 0.09 -0.18 -0.04 2.09 1.97 1mi2A17 GLU 39 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 1mi2A17 GLU 39 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 1mi2A17 GLU 39 HG3 0.01 0.07 0.05 -0.04 2.34 2.42 1mi2A17 VAL 40 H 0.01 0.45 0.36 -0.55 8.24 8.50 1mi2A17 VAL 40 HA 0.00 0.19 1.13 -0.75 4.13 4.70 1mi2A17 VAL 40 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1mi2A17 VAL 40 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1mi2A17 VAL 40 HG23 0.01 -0.05 -0.15 -0.04 0.95 0.71 1mi2A17 ILE 41 H -0.01 0.69 0.30 -0.55 8.25 8.68 1mi2A17 ILE 41 HA -0.01 0.28 1.18 -0.75 4.18 4.88 1mi2A17 ILE 41 HB -0.01 -0.07 0.17 -0.04 1.89 1.94 1mi2A17 ILE 41 HG12 0.00 0.10 -0.27 -0.04 1.49 1.28 1mi2A17 ILE 41 HG13 0.00 -0.14 -0.49 -0.04 1.21 0.54 1mi2A17 ILE 41 HG23 -0.01 0.05 -0.04 -0.04 0.93 0.89 1mi2A17 ILE 41 HD13 0.00 0.00 -0.11 -0.04 0.88 0.74 1mi2A17 ALA 42 H -0.02 0.40 0.21 -0.55 8.40 8.44 1mi2A17 ALA 42 HA -0.05 0.23 1.11 -0.75 4.34 4.87 1mi2A17 ALA 42 HB3 -0.07 -0.03 -0.01 -0.04 1.41 1.26 1mi2A17 THR 43 H -0.05 0.74 0.32 -0.55 8.28 8.74 1mi2A17 THR 43 HA -0.02 0.05 0.94 -0.75 4.39 4.59 1mi2A17 THR 43 HB -0.03 0.02 0.03 -0.04 4.32 4.29 1mi2A17 THR 43 HG23 -0.02 -0.04 -0.04 -0.04 1.22 1.08 1mi2A17 LEU 44 H -0.02 0.21 0.07 -0.55 8.37 8.08 1mi2A17 LEU 44 HA -0.04 0.20 0.38 -0.75 4.35 4.13 1mi2A17 LEU 44 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1mi2A17 LEU 44 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1mi2A17 LEU 44 HG -0.02 0.17 -0.00 -0.04 1.64 1.75 1mi2A17 LEU 44 HD13 -0.00 -0.07 -0.03 -0.04 0.93 0.79 1mi2A17 LEU 44 HD23 -0.04 -0.05 -0.38 -0.04 0.89 0.39 1mi2A17 LYS 45 H -0.01 0.07 0.17 -0.55 8.42 8.09 1mi2A17 LYS 45 HA -0.01 0.07 0.73 -0.75 4.32 4.35 1mi2A17 LYS 45 HB2 -0.01 -0.01 0.34 -0.04 1.87 2.15 1mi2A17 LYS 45 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 1mi2A17 LYS 45 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 1mi2A17 LYS 45 HG3 -0.01 0.11 -0.02 -0.04 1.46 1.49 1mi2A17 LYS 45 HD2 -0.00 0.02 0.09 -0.04 1.69 1.75 1mi2A17 LYS 45 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.58 1mi2A17 LYS 45 HE2 -0.02 0.16 -0.18 -0.04 2.99 2.91 1mi2A17 LYS 45 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1mi2A17 GLY 46 H -0.01 0.20 0.14 -0.55 8.43 8.22 1mi2A17 GLY 46 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1mi2A17 GLY 46 HA3 -0.00 0.21 0.75 -0.51 4.01 4.45 1mi2A17 GLY 47 H -0.01 0.10 -0.20 -0.55 8.43 7.78 1mi2A17 GLY 47 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 1mi2A17 GLY 47 HA3 -0.00 0.26 0.96 -0.51 4.01 4.72 1mi2A17 GLN 48 H -0.01 0.08 -0.01 -0.55 8.47 7.99 1mi2A17 GLN 48 HA -0.00 0.12 0.50 -0.75 4.36 4.22 1mi2A17 GLN 48 HB2 -0.00 -0.09 -0.52 -0.04 2.15 1.50 1mi2A17 GLN 48 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 1mi2A17 GLN 48 HG2 -0.00 0.07 0.25 -0.04 2.40 2.68 1mi2A17 GLN 48 HG3 -0.00 0.02 -0.04 -0.04 2.39 2.32 1mi2A17 GLN 48 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 1mi2A17 GLN 48 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1mi2A17 LYS 49 H -0.01 0.18 0.15 -0.55 8.42 8.18 1mi2A17 LYS 49 HA -0.02 0.15 1.08 -0.75 4.32 4.78 1mi2A17 LYS 49 HB2 -0.01 -0.09 0.03 -0.04 1.87 1.75 1mi2A17 LYS 49 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1mi2A17 LYS 49 HG2 -0.01 0.09 -0.07 -0.04 1.46 1.42 1mi2A17 LYS 49 HG3 -0.02 0.20 -0.38 -0.04 1.46 1.23 1mi2A17 LYS 49 HD2 -0.01 0.01 -0.24 -0.04 1.69 1.41 1mi2A17 LYS 49 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 1mi2A17 LYS 49 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.83 1mi2A17 LYS 49 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1mi2A17 VAL 50 H -0.01 0.68 0.35 -0.55 8.24 8.72 1mi2A17 VAL 50 HA -0.00 0.10 0.50 -0.75 4.13 3.97 1mi2A17 VAL 50 HB -0.00 0.11 -0.49 -0.04 2.12 1.69 1mi2A17 VAL 50 HG13 -0.00 0.04 -0.14 -0.04 0.97 0.82 1mi2A17 VAL 50 HG23 0.00 0.02 0.15 -0.04 0.95 1.08 1mi2A17 CYS 51 H 0.00 0.13 0.25 -0.55 8.50 8.33 1mi2A17 CYS 51 HA -0.00 0.26 1.27 -0.75 4.58 5.36 1mi2A17 CYS 51 HB2 0.01 -0.07 0.26 -0.04 2.97 3.12 1mi2A17 CYS 51 HB3 0.01 0.09 0.18 -0.04 2.97 3.21 1mi2A17 LEU 52 H 0.00 0.48 0.14 -0.55 8.37 8.44 1mi2A17 LEU 52 HA 0.02 0.08 0.99 -0.75 4.35 4.69 1mi2A17 LEU 52 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.46 1mi2A17 LEU 52 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 1mi2A17 LEU 52 HG 0.01 -0.06 -0.07 -0.04 1.64 1.47 1mi2A17 LEU 52 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.71 1mi2A17 LEU 52 HD23 0.06 -0.07 -0.11 -0.04 0.89 0.73 1mi2A17 ASP 53 H 0.03 0.57 0.14 -0.55 8.40 8.60 1mi2A17 ASP 53 HA 0.02 0.09 0.12 -0.75 4.63 4.10 1mi2A17 ASP 53 HB2 0.03 0.01 0.05 -0.04 2.71 2.77 1mi2A17 ASP 53 HB3 0.02 -0.08 -0.01 -0.04 2.70 2.59 1mi2A17 PRO 54 HA 0.00 0.27 0.31 -0.51 4.44 4.51 1mi2A17 PRO 54 HB2 0.00 0.02 0.12 -0.04 2.28 2.38 1mi2A17 PRO 54 HB3 0.00 0.16 0.06 -0.04 2.02 2.20 1mi2A17 PRO 54 HG2 0.01 -0.02 0.13 -0.04 2.03 2.10 1mi2A17 PRO 54 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1mi2A17 PRO 54 HD2 0.01 -0.03 0.10 -0.04 3.68 3.72 1mi2A17 PRO 54 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 1mi2A17 GLU 55 H 0.01 0.43 -0.13 -0.55 8.60 8.36 1mi2A17 GLU 55 HA 0.01 0.03 0.14 -0.75 4.29 3.72 1mi2A17 GLU 55 HB2 0.01 -0.01 -0.05 -0.04 2.09 2.00 1mi2A17 GLU 55 HB3 0.01 -0.06 -0.84 -0.04 1.99 1.06 1mi2A17 GLU 55 HG2 0.01 0.11 -0.28 -0.04 2.34 2.14 1mi2A17 GLU 55 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.26 1mi2A17 ALA 56 H 0.02 -0.03 -1.10 -0.55 8.40 6.74 1mi2A17 ALA 56 HA 0.04 -0.09 0.12 -0.75 4.34 3.66 1mi2A17 ALA 56 HB3 0.07 0.00 -0.34 -0.04 1.41 1.10 1mi2A17 PRO 57 HA 0.01 0.22 0.42 -0.51 4.44 4.58 1mi2A17 PRO 57 HB2 0.01 0.03 0.10 -0.04 2.28 2.37 1mi2A17 PRO 57 HB3 0.01 0.15 0.07 -0.04 2.02 2.21 1mi2A17 PRO 57 HG2 0.01 -0.18 0.17 -0.04 2.03 1.99 1mi2A17 PRO 57 HG3 0.01 0.15 0.10 -0.04 2.03 2.24 1mi2A17 PRO 57 HD2 0.02 -0.04 0.05 -0.04 3.68 3.68 1mi2A17 PRO 57 HD3 0.02 0.49 -0.24 -0.04 3.65 3.87 1mi2A17 LEU 58 H 0.01 0.19 0.09 -0.55 8.37 8.11 1mi2A17 LEU 58 HA 0.00 0.10 0.38 -0.75 4.35 4.07 1mi2A17 LEU 58 HB2 0.01 -0.01 0.17 -0.04 1.64 1.77 1mi2A17 LEU 58 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 1mi2A17 LEU 58 HG -0.00 0.02 0.09 -0.04 1.64 1.71 1mi2A17 LEU 58 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1mi2A17 LEU 58 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1mi2A17 VAL 59 H 0.02 -0.03 -0.67 -0.55 8.24 7.01 1mi2A17 VAL 59 HA -0.01 0.09 0.58 -0.75 4.13 4.04 1mi2A17 VAL 59 HB 0.07 -0.12 -0.05 -0.04 2.12 1.98 1mi2A17 VAL 59 HG13 0.11 -0.08 0.12 -0.04 0.97 1.08 1mi2A17 VAL 59 HG23 0.02 -0.11 0.01 -0.04 0.95 0.84 1mi2A17 GLN 60 H 0.03 0.45 -0.61 -0.55 8.47 7.78 1mi2A17 GLN 60 HA 0.05 0.06 0.48 -0.75 4.36 4.20 1mi2A17 GLN 60 HB2 0.02 0.10 0.49 -0.04 2.15 2.72 1mi2A17 GLN 60 HB3 0.02 -0.14 0.14 -0.04 2.02 1.99 1mi2A17 GLN 60 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 1mi2A17 GLN 60 HG3 0.02 -0.11 -0.03 -0.04 2.39 2.23 1mi2A17 GLN 60 HE21 0.02 -0.15 -0.07 -0.04 6.97 6.73 1mi2A17 GLN 60 HE22 0.02 0.01 0.09 -0.04 7.69 7.77 1mi2A17 LYS 61 H 0.01 0.24 -0.34 -0.55 8.42 7.77 1mi2A17 LYS 61 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1mi2A17 LYS 61 HB2 -0.01 0.09 0.12 -0.04 1.87 2.03 1mi2A17 LYS 61 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.78 1mi2A17 LYS 61 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 1mi2A17 LYS 61 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1mi2A17 LYS 61 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 1mi2A17 LYS 61 HD3 -0.01 -0.01 -0.20 -0.04 1.68 1.41 1mi2A17 LYS 61 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.89 1mi2A17 LYS 61 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1mi2A17 ILE 62 H -0.05 0.14 -0.05 -0.55 8.25 7.74 1mi2A17 ILE 62 HA -0.13 0.00 0.33 -0.75 4.18 3.63 1mi2A17 ILE 62 HB -0.20 0.14 0.13 -0.04 1.89 1.92 1mi2A17 ILE 62 HG12 -0.22 -0.01 0.06 -0.04 1.49 1.29 1mi2A17 ILE 62 HG13 -0.13 -0.02 0.12 -0.04 1.21 1.14 1mi2A17 ILE 62 HG23 -1.47 -0.01 0.03 -0.04 0.93 -0.57 1mi2A17 ILE 62 HD13 -0.25 0.01 0.04 -0.04 0.88 0.64 1mi2A17 ILE 63 H 0.12 0.47 -0.83 -0.55 8.25 7.46 1mi2A17 ILE 63 HA 0.41 -0.02 0.46 -0.75 4.18 4.27 1mi2A17 ILE 63 HB 0.11 0.16 0.22 -0.04 1.89 2.35 1mi2A17 ILE 63 HG12 0.09 0.03 -0.19 -0.04 1.49 1.38 1mi2A17 ILE 63 HG13 0.07 -0.07 -0.09 -0.04 1.21 1.07 1mi2A17 ILE 63 HG23 0.06 -0.03 -0.08 -0.04 0.93 0.84 1mi2A17 ILE 63 HD13 0.33 -0.05 -0.19 -0.04 0.88 0.94 1mi2A17 GLN 64 H 0.07 0.99 0.28 -0.55 8.47 9.28 1mi2A17 GLN 64 HA 0.04 -0.04 0.36 -0.75 4.36 3.97 1mi2A17 GLN 64 HB2 0.03 0.15 0.20 -0.04 2.15 2.50 1mi2A17 GLN 64 HB3 0.03 -0.06 0.05 -0.04 2.02 2.00 1mi2A17 GLN 64 HG2 0.03 -0.04 0.07 -0.04 2.40 2.41 1mi2A17 GLN 64 HG3 0.03 0.09 0.01 -0.04 2.39 2.48 1mi2A17 GLN 64 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1mi2A17 GLN 64 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1mi2A17 LYS 65 H 0.10 0.41 -0.93 -0.55 8.42 7.44 1mi2A17 LYS 65 HA 0.05 -0.00 0.37 -0.75 4.32 3.99 1mi2A17 LYS 65 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 1mi2A17 LYS 65 HB3 0.12 0.20 0.07 -0.04 1.79 2.14 1mi2A17 LYS 65 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1mi2A17 LYS 65 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.33 1mi2A17 LYS 65 HD2 0.10 0.06 -0.24 -0.04 1.69 1.57 1mi2A17 LYS 65 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 1mi2A17 LYS 65 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1mi2A17 LYS 65 HE3 0.08 -0.00 -0.08 -0.04 2.99 2.95 1mi2A17 ILE 66 H 0.25 0.47 0.00 -0.55 8.25 8.42 1mi2A17 ILE 66 HA 0.12 0.04 0.45 -0.75 4.18 4.03 1mi2A17 ILE 66 HB 0.20 0.09 0.23 -0.04 1.89 2.38 1mi2A17 ILE 66 HG12 -0.83 -0.10 -0.04 -0.04 1.49 0.48 1mi2A17 ILE 66 HG13 -0.19 0.07 -0.03 -0.04 1.21 1.02 1mi2A17 ILE 66 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1mi2A17 ILE 66 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 1mi2A17 LEU 67 H 0.06 0.66 -0.15 -0.55 8.37 8.38 1mi2A17 LEU 67 HA -0.00 0.06 0.42 -0.75 4.35 4.08 1mi2A17 LEU 67 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 1mi2A17 LEU 67 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 1mi2A17 LEU 67 HG -0.01 0.00 -0.04 -0.04 1.64 1.56 1mi2A17 LEU 67 HD13 0.01 0.07 -0.21 -0.04 0.93 0.76 1mi2A17 LEU 67 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 1mi2A17 ASN 68 H 0.04 0.53 -0.27 -0.55 8.53 8.28 1mi2A17 ASN 68 HA 0.02 0.06 0.60 -0.75 4.76 4.68 1mi2A17 ASN 68 HB2 0.03 0.27 0.17 -0.04 2.88 3.31 1mi2A17 ASN 68 HB3 0.03 -0.01 0.04 -0.04 2.79 2.80 1mi2A17 ASN 68 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1mi2A17 ASN 68 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1mi2A17 LYS 69 H 0.03 0.28 -0.84 -0.55 8.42 7.35 1mi2A17 LYS 69 HA 0.03 0.01 0.47 -0.75 4.32 4.07 1mi2A17 LYS 69 HB2 0.04 -0.11 0.15 -0.04 1.87 1.91 1mi2A17 LYS 69 HB3 0.06 0.31 0.23 -0.04 1.79 2.35 1mi2A17 LYS 69 HG2 0.02 0.11 0.13 -0.04 1.46 1.67 1mi2A17 LYS 69 HG3 0.01 -0.02 -0.26 -0.04 1.46 1.14 1mi2A17 LYS 69 HD2 0.02 -0.11 0.04 -0.04 1.69 1.60 1mi2A17 LYS 69 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1mi2A17 LYS 69 HE2 -0.01 0.06 -0.12 -0.04 2.99 2.89 1mi2A17 LYS 69 HE3 0.00 -0.07 -0.43 -0.04 2.99 2.45 1mi2A17 GLY 70 H 0.01 0.15 -0.93 -0.55 8.43 7.12 1mi2A17 GLY 70 HA2 0.01 0.13 0.51 -0.51 4.01 4.15 1mi2A17 GLY 70 HA3 0.00 0.05 0.23 -0.51 4.01 3.79 1mi2A17 LYS 71 H 0.01 0.33 -0.33 -0.55 8.42 7.88 1mi2A17 LYS 71 HA 0.01 0.16 0.80 -0.75 4.32 4.53 1mi2A17 LYS 71 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 1mi2A17 LYS 71 HB3 0.01 -0.04 0.21 -0.04 1.79 1.93 1mi2A17 LYS 71 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1mi2A17 LYS 71 HG3 0.00 0.14 -0.08 -0.04 1.46 1.48 1mi2A17 LYS 71 HD2 0.00 -0.01 -0.18 -0.04 1.69 1.47 1mi2A17 LYS 71 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1mi2A17 LYS 71 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1mi2A17 LYS 71 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1mi2A17 ALA 72 H 0.01 0.35 -0.45 -0.55 8.40 7.76 1mi2A17 ALA 72 HA 0.01 0.18 0.84 -0.75 4.34 4.61 1mi2A17 ALA 72 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1mi2A17 ASN 73 H 0.01 0.27 -0.31 -0.55 8.53 7.95 1mi2A17 ASN 73 HA 0.01 0.26 0.70 -0.75 4.76 4.97 1mi2A17 ASN 73 HB2 0.00 0.00 0.00 -0.04 2.88 2.85 1mi2A17 ASN 73 HB3 0.01 0.01 0.02 -0.04 2.79 2.78 1mi2A17 ASN 73 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1mi2A17 ASN 73 HD22 0.01 0.06 -0.08 -0.04 7.74 7.69