============================================================================= 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 0.907 -10.461 -5.454 -99.200 -91.000 HIS 34 0.900 14.921 4.983 7.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mi2A2 ALA 1 HA -0.00 -0.04 0.18 -0.75 4.34 3.73 1mi2A2 ALA 1 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1mi2A2 VAL 2 H -0.00 0.05 0.02 -0.55 8.24 7.76 1mi2A2 VAL 2 HA -0.00 0.06 0.36 -0.75 4.13 3.80 1mi2A2 VAL 2 HB -0.00 -0.10 0.15 -0.04 2.12 2.13 1mi2A2 VAL 2 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1mi2A2 VAL 2 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.75 1mi2A2 VAL 3 H -0.00 0.09 0.09 -0.55 8.24 7.86 1mi2A2 VAL 3 HA -0.00 0.03 0.36 -0.75 4.13 3.77 1mi2A2 VAL 3 HB -0.00 -0.00 0.22 -0.04 2.12 2.30 1mi2A2 VAL 3 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 1mi2A2 VAL 3 HG23 -0.00 0.02 0.08 -0.04 0.95 1.00 1mi2A2 ALA 4 H 0.00 0.41 0.21 -0.55 8.40 8.47 1mi2A2 ALA 4 HA 0.00 0.15 0.80 -0.75 4.34 4.54 1mi2A2 ALA 4 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 1mi2A2 SER 5 H 0.01 0.14 -0.21 -0.55 8.46 7.85 1mi2A2 SER 5 HA 0.01 0.00 0.30 -0.75 4.49 4.05 1mi2A2 SER 5 HB2 0.01 0.28 0.28 -0.04 3.95 4.47 1mi2A2 SER 5 HB3 0.01 -0.03 0.15 -0.04 3.93 4.02 1mi2A2 GLU 6 H 0.01 0.04 -0.13 -0.55 8.60 7.98 1mi2A2 GLU 6 HA 0.02 0.22 0.54 -0.75 4.29 4.32 1mi2A2 GLU 6 HB2 0.00 -0.10 0.05 -0.04 2.09 2.00 1mi2A2 GLU 6 HB3 0.00 0.00 0.18 -0.04 1.99 2.13 1mi2A2 GLU 6 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 1mi2A2 GLU 6 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1mi2A2 LEU 7 H 0.03 0.26 -0.76 -0.55 8.37 7.35 1mi2A2 LEU 7 HA 0.10 0.10 0.52 -0.75 4.35 4.31 1mi2A2 LEU 7 HB2 0.03 0.01 0.07 -0.04 1.64 1.70 1mi2A2 LEU 7 HB3 0.04 0.08 0.21 -0.04 1.64 1.93 1mi2A2 LEU 7 HG 0.04 0.07 -0.05 -0.04 1.64 1.66 1mi2A2 LEU 7 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 1mi2A2 LEU 7 HD23 0.02 0.00 -0.00 -0.04 0.89 0.88 1mi2A2 ARG 8 H 0.09 0.29 -0.76 -0.55 8.46 7.52 1mi2A2 ARG 8 HA 0.03 0.21 0.61 -0.75 4.34 4.45 1mi2A2 ARG 8 HB2 0.04 -0.00 -0.05 -0.04 1.90 1.85 1mi2A2 ARG 8 HB3 0.07 0.03 0.11 -0.04 1.80 1.97 1mi2A2 ARG 8 HG2 0.03 -0.03 0.08 -0.04 1.67 1.72 1mi2A2 ARG 8 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 1mi2A2 ARG 8 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 1mi2A2 ARG 8 HD3 0.02 0.10 0.12 -0.04 3.22 3.42 1mi2A2 CYS 9 H 0.09 0.20 0.05 -0.55 8.50 8.29 1mi2A2 CYS 9 HA 0.15 0.12 0.76 -0.75 4.58 4.85 1mi2A2 CYS 9 HB2 -0.00 0.10 -0.14 -0.04 2.97 2.88 1mi2A2 CYS 9 HB3 0.05 -0.09 0.08 -0.04 2.97 2.97 1mi2A2 GLN 10 H 0.13 0.16 0.11 -0.55 8.47 8.32 1mi2A2 GLN 10 HA 0.05 0.17 0.56 -0.75 4.36 4.39 1mi2A2 GLN 10 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 1mi2A2 GLN 10 HB3 0.10 -0.01 0.07 -0.04 2.02 2.13 1mi2A2 GLN 10 HG2 0.04 0.01 -0.07 -0.04 2.40 2.34 1mi2A2 GLN 10 HG3 0.04 0.01 -0.26 -0.04 2.39 2.14 1mi2A2 GLN 10 HE21 0.02 0.04 0.16 -0.04 6.97 7.16 1mi2A2 GLN 10 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1mi2A2 CYS 11 H 0.05 0.04 -0.33 -0.55 8.50 7.72 1mi2A2 CYS 11 HA 0.02 0.17 0.76 -0.75 4.58 4.77 1mi2A2 CYS 11 HB2 0.02 -0.06 -0.07 -0.04 2.97 2.82 1mi2A2 CYS 11 HB3 0.02 0.12 0.01 -0.04 2.97 3.07 1mi2A2 LEU 12 H 0.01 0.11 0.15 -0.55 8.37 8.09 1mi2A2 LEU 12 HA 0.02 0.14 0.58 -0.75 4.35 4.33 1mi2A2 LEU 12 HB2 0.01 -0.06 0.19 -0.04 1.64 1.74 1mi2A2 LEU 12 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1mi2A2 LEU 12 HG 0.01 0.05 0.02 -0.04 1.64 1.68 1mi2A2 LEU 12 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.72 1mi2A2 LEU 12 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1mi2A2 LYS 13 H 0.01 0.04 0.11 -0.55 8.42 8.02 1mi2A2 LYS 13 HA 0.01 0.24 0.78 -0.75 4.32 4.59 1mi2A2 LYS 13 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 1mi2A2 LYS 13 HB3 0.01 0.09 -0.04 -0.04 1.79 1.80 1mi2A2 LYS 13 HG2 0.01 -0.11 -0.07 -0.04 1.46 1.25 1mi2A2 LYS 13 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.40 1mi2A2 LYS 13 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1mi2A2 LYS 13 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1mi2A2 LYS 13 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1mi2A2 LYS 13 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1mi2A2 THR 14 H 0.01 0.23 0.12 -0.55 8.28 8.09 1mi2A2 THR 14 HA 0.01 0.27 0.66 -0.75 4.39 4.57 1mi2A2 THR 14 HB 0.01 -0.11 -0.90 -0.04 4.32 3.28 1mi2A2 THR 14 HG23 0.01 -0.00 -0.32 -0.04 1.22 0.87 1mi2A2 LEU 15 H 0.02 0.52 0.37 -0.55 8.37 8.74 1mi2A2 LEU 15 HA 0.02 0.28 0.87 -0.75 4.35 4.77 1mi2A2 LEU 15 HB2 0.04 -0.07 0.16 -0.04 1.64 1.73 1mi2A2 LEU 15 HB3 0.04 -0.03 0.01 -0.04 1.64 1.61 1mi2A2 LEU 15 HG 0.02 0.09 -0.03 -0.04 1.64 1.68 1mi2A2 LEU 15 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 1mi2A2 LEU 15 HD23 0.02 0.06 -0.19 -0.04 0.89 0.75 1mi2A2 PRO 16 HA 0.04 0.03 0.55 -0.51 4.44 4.54 1mi2A2 PRO 16 HB2 0.01 0.04 0.04 -0.04 2.28 2.34 1mi2A2 PRO 16 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 1mi2A2 PRO 16 HG2 0.02 0.08 -0.02 -0.04 2.03 2.06 1mi2A2 PRO 16 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1mi2A2 PRO 16 HD2 0.03 0.09 0.15 -0.04 3.68 3.92 1mi2A2 PRO 16 HD3 0.02 0.29 0.26 -0.04 3.65 4.18 1mi2A2 ARG 17 H 0.07 -0.00 -0.43 -0.55 8.46 7.54 1mi2A2 ARG 17 HA 0.34 0.10 0.32 -0.75 4.34 4.35 1mi2A2 ARG 17 HB2 -0.00 0.21 -0.02 -0.04 1.90 2.05 1mi2A2 ARG 17 HB3 0.03 -0.06 -0.18 -0.04 1.80 1.55 1mi2A2 ARG 17 HG2 0.04 -0.05 0.13 -0.04 1.67 1.75 1mi2A2 ARG 17 HG3 0.24 0.05 0.13 -0.04 1.67 2.05 1mi2A2 ARG 17 HD2 -0.40 -0.02 0.05 -0.04 3.22 2.81 1mi2A2 ARG 17 HD3 -0.38 0.03 0.06 -0.04 3.22 2.88 1mi2A2 VAL 18 H 0.10 0.07 -0.08 -0.55 8.24 7.78 1mi2A2 VAL 18 HA 0.06 0.04 0.26 -0.75 4.13 3.74 1mi2A2 VAL 18 HB 0.03 0.03 0.01 -0.04 2.12 2.15 1mi2A2 VAL 18 HG13 0.01 0.01 -0.18 -0.04 0.97 0.76 1mi2A2 VAL 18 HG23 0.00 0.02 -0.29 -0.04 0.95 0.63 1mi2A2 ASP 19 H 0.04 0.13 0.04 -0.55 8.40 8.06 1mi2A2 ASP 19 HA 0.07 0.05 0.34 -0.75 4.63 4.34 1mi2A2 ASP 19 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1mi2A2 ASP 19 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 1mi2A2 PHE 20 H 0.25 0.35 0.46 -0.55 8.34 8.84 1mi2A2 PHE 20 HA 0.00 0.02 0.27 -0.75 4.62 4.15 1mi2A2 PHE 20 HB2 0.00 0.13 0.22 -0.04 3.15 3.46 1mi2A2 PHE 20 HB3 0.00 -0.16 0.19 -0.04 3.06 3.04 1mi2A2 PHE 20 HD2 0.00 0.01 -0.08 -0.04 7.28 7.17 1mi2A2 PHE 20 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1mi2A2 PHE 20 HZ 0.00 -0.03 -0.43 -0.04 7.32 6.81 1mi2A2 LYS 21 H 0.24 0.11 0.02 -0.55 8.42 8.23 1mi2A2 LYS 21 HA 0.09 0.08 0.31 -0.75 4.32 4.04 1mi2A2 LYS 21 HB2 0.08 -0.08 0.05 -0.04 1.87 1.88 1mi2A2 LYS 21 HB3 0.05 0.05 -0.02 -0.04 1.79 1.82 1mi2A2 LYS 21 HG2 0.09 0.06 0.07 -0.04 1.46 1.64 1mi2A2 LYS 21 HG3 0.10 -0.04 0.07 -0.04 1.46 1.55 1mi2A2 LYS 21 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 1mi2A2 LYS 21 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1mi2A2 LYS 21 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1mi2A2 LYS 21 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1mi2A2 ASN 22 H 0.03 -0.02 -1.14 -0.55 8.53 6.86 1mi2A2 ASN 22 HA -0.00 0.07 0.58 -0.75 4.76 4.66 1mi2A2 ASN 22 HB2 0.02 -0.10 0.04 -0.04 2.88 2.80 1mi2A2 ASN 22 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 1mi2A2 ASN 22 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 1mi2A2 ASN 22 HD22 0.00 0.27 0.08 -0.04 7.74 8.05 1mi2A2 ILE 23 H -0.08 0.60 0.21 -0.55 8.25 8.43 1mi2A2 ILE 23 HA -0.09 0.16 0.45 -0.75 4.18 3.95 1mi2A2 ILE 23 HB -0.32 0.28 0.22 -0.04 1.89 2.03 1mi2A2 ILE 23 HG12 -0.34 -0.08 -0.14 -0.04 1.49 0.89 1mi2A2 ILE 23 HG13 -0.14 -0.04 -0.11 -0.04 1.21 0.88 1mi2A2 ILE 23 HG23 -0.23 -0.04 -0.19 -0.04 0.93 0.42 1mi2A2 ILE 23 HD13 -0.11 0.01 -0.39 -0.04 0.88 0.36 1mi2A2 GLN 24 H -0.05 0.83 0.24 -0.55 8.47 8.95 1mi2A2 GLN 24 HA -0.04 0.17 0.69 -0.75 4.36 4.43 1mi2A2 GLN 24 HB2 -0.02 0.06 -0.27 -0.04 2.15 1.88 1mi2A2 GLN 24 HB3 -0.03 -0.10 -0.16 -0.04 2.02 1.69 1mi2A2 GLN 24 HG2 -0.02 -0.01 0.12 -0.04 2.40 2.45 1mi2A2 GLN 24 HG3 -0.02 -0.00 0.04 -0.04 2.39 2.37 1mi2A2 GLN 24 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1mi2A2 GLN 24 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1mi2A2 SER 25 H -0.06 0.17 0.02 -0.55 8.46 8.04 1mi2A2 SER 25 HA -0.04 0.10 0.50 -0.75 4.49 4.29 1mi2A2 SER 25 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 1mi2A2 SER 25 HB3 -0.03 0.17 -0.38 -0.04 3.93 3.66 1mi2A2 LEU 26 H -0.04 0.19 0.14 -0.55 8.37 8.11 1mi2A2 LEU 26 HA -0.05 0.16 1.10 -0.75 4.35 4.80 1mi2A2 LEU 26 HB2 -0.04 0.02 -0.04 -0.04 1.64 1.54 1mi2A2 LEU 26 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.51 1mi2A2 LEU 26 HG -0.08 0.03 -0.06 -0.04 1.64 1.48 1mi2A2 LEU 26 HD13 -0.16 0.02 -0.13 -0.04 0.93 0.62 1mi2A2 LEU 26 HD23 -0.13 0.04 -0.43 -0.04 0.89 0.32 1mi2A2 SER 27 H -0.02 0.25 0.35 -0.55 8.46 8.49 1mi2A2 SER 27 HA -0.01 0.17 0.87 -0.75 4.49 4.76 1mi2A2 SER 27 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.94 1mi2A2 SER 27 HB3 -0.01 0.22 0.14 -0.04 3.93 4.24 1mi2A2 VAL 28 H -0.00 0.24 0.13 -0.55 8.24 8.05 1mi2A2 VAL 28 HA 0.00 0.20 1.09 -0.75 4.13 4.66 1mi2A2 VAL 28 HB -0.00 -0.02 0.09 -0.04 2.12 2.16 1mi2A2 VAL 28 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1mi2A2 VAL 28 HG23 0.00 0.05 -0.19 -0.04 0.95 0.76 1mi2A2 THR 29 H 0.00 0.62 0.31 -0.55 8.28 8.66 1mi2A2 THR 29 HA 0.01 0.18 0.97 -0.75 4.39 4.80 1mi2A2 THR 29 HB 0.01 -0.06 -0.04 -0.04 4.32 4.20 1mi2A2 THR 29 HG23 0.02 -0.00 0.06 -0.04 1.22 1.25 1mi2A2 PRO 30 HA -0.01 0.01 0.45 -0.51 4.44 4.39 1mi2A2 PRO 30 HB2 -0.00 0.14 0.07 -0.04 2.28 2.45 1mi2A2 PRO 30 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 1mi2A2 PRO 30 HG2 0.01 0.05 -0.04 -0.04 2.03 2.01 1mi2A2 PRO 30 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 1mi2A2 PRO 30 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1mi2A2 PRO 30 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 1mi2A2 PRO 31 HA -0.09 0.03 0.57 -0.51 4.44 4.44 1mi2A2 PRO 31 HB2 -0.05 0.01 -0.10 -0.04 2.28 2.10 1mi2A2 PRO 31 HB3 -0.05 -0.02 -0.10 -0.04 2.02 1.80 1mi2A2 PRO 31 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1mi2A2 PRO 31 HG3 -0.02 0.01 -0.09 -0.04 2.03 1.89 1mi2A2 PRO 31 HD2 -0.01 0.05 0.16 -0.04 3.68 3.83 1mi2A2 PRO 31 HD3 -0.02 0.05 -0.06 -0.04 3.65 3.58 1mi2A2 GLY 32 H -0.20 -0.03 0.23 -0.55 8.43 7.88 1mi2A2 GLY 32 HA2 0.03 0.26 0.80 -0.51 4.01 4.59 1mi2A2 GLY 32 HA3 0.13 0.04 0.36 -0.51 4.01 4.03 1mi2A2 PRO 33 HA 0.06 0.14 0.43 -0.51 4.44 4.57 1mi2A2 PRO 33 HB2 0.07 0.04 0.24 -0.04 2.28 2.59 1mi2A2 PRO 33 HB3 0.05 0.03 0.12 -0.04 2.02 2.19 1mi2A2 PRO 33 HG2 0.08 0.05 0.03 -0.04 2.03 2.15 1mi2A2 PRO 33 HG3 0.05 0.05 0.08 -0.04 2.03 2.16 1mi2A2 PRO 33 HD2 0.28 0.09 0.12 -0.04 3.68 4.13 1mi2A2 PRO 33 HD3 0.10 0.15 0.17 -0.04 3.65 4.03 1mi2A2 HIS 34 H -0.05 0.27 -0.57 -0.55 8.41 7.51 1mi2A2 HIS 34 HA 0.00 0.05 0.38 -0.75 4.63 4.31 1mi2A2 HIS 34 HB2 0.00 -0.01 -0.13 -0.04 3.26 3.08 1mi2A2 HIS 34 HB3 0.00 0.26 -0.19 -0.04 3.20 3.22 1mi2A2 HIS 34 HD2 0.00 -0.08 -0.35 -0.04 6.97 6.50 1mi2A2 HIS 34 HE1 0.00 -0.19 -0.15 -0.04 7.75 7.36 1mi2A2 CYS 35 H -1.66 -0.10 0.04 -0.55 8.50 6.23 1mi2A2 CYS 35 HA -0.23 0.22 0.25 -0.75 4.58 4.07 1mi2A2 CYS 35 HB2 -0.86 -0.04 0.21 -0.04 2.97 2.25 1mi2A2 CYS 35 HB3 -0.34 -0.18 0.16 -0.04 2.97 2.58 1mi2A2 ALA 36 H -0.19 0.01 -0.23 -0.55 8.40 7.44 1mi2A2 ALA 36 HA -0.06 0.02 0.27 -0.75 4.34 3.82 1mi2A2 ALA 36 HB3 -0.04 0.04 -0.17 -0.04 1.41 1.20 1mi2A2 GLN 37 H -0.11 -0.12 -0.89 -0.55 8.47 6.80 1mi2A2 GLN 37 HA -0.03 0.10 0.58 -0.75 4.36 4.25 1mi2A2 GLN 37 HB2 -0.05 0.30 -0.21 -0.04 2.15 2.14 1mi2A2 GLN 37 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 1mi2A2 GLN 37 HG2 -0.02 -0.11 0.10 -0.04 2.40 2.33 1mi2A2 GLN 37 HG3 -0.02 0.11 0.25 -0.04 2.39 2.69 1mi2A2 GLN 37 HE21 -0.02 0.28 0.06 -0.04 6.97 7.25 1mi2A2 GLN 37 HE22 -0.02 -0.08 -0.00 -0.04 7.69 7.55 1mi2A2 THR 38 H -0.02 0.14 0.14 -0.55 8.28 7.98 1mi2A2 THR 38 HA -0.02 0.19 0.80 -0.75 4.39 4.61 1mi2A2 THR 38 HB -0.01 -0.09 -0.09 -0.04 4.32 4.09 1mi2A2 THR 38 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1mi2A2 GLU 39 H -0.01 0.77 0.33 -0.55 8.60 9.15 1mi2A2 GLU 39 HA -0.00 0.22 0.89 -0.75 4.29 4.65 1mi2A2 GLU 39 HB2 -0.02 -0.01 -0.25 -0.04 2.09 1.77 1mi2A2 GLU 39 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 1mi2A2 GLU 39 HG2 0.01 0.03 0.16 -0.04 2.34 2.50 1mi2A2 GLU 39 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.31 1mi2A2 VAL 40 H 0.01 0.46 0.37 -0.55 8.24 8.52 1mi2A2 VAL 40 HA 0.00 0.24 1.17 -0.75 4.13 4.79 1mi2A2 VAL 40 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1mi2A2 VAL 40 HG13 -0.00 0.03 0.01 -0.04 0.97 0.97 1mi2A2 VAL 40 HG23 0.01 -0.04 -0.14 -0.04 0.95 0.74 1mi2A2 ILE 41 H -0.01 0.72 0.38 -0.55 8.25 8.79 1mi2A2 ILE 41 HA -0.00 0.21 1.14 -0.75 4.18 4.77 1mi2A2 ILE 41 HB -0.00 -0.08 0.09 -0.04 1.89 1.85 1mi2A2 ILE 41 HG12 0.01 0.04 -0.10 -0.04 1.49 1.40 1mi2A2 ILE 41 HG13 0.01 0.10 -0.79 -0.04 1.21 0.49 1mi2A2 ILE 41 HG23 -0.00 0.04 -0.09 -0.04 0.93 0.83 1mi2A2 ILE 41 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1mi2A2 ALA 42 H -0.01 0.61 0.32 -0.55 8.40 8.78 1mi2A2 ALA 42 HA -0.04 0.48 1.29 -0.75 4.34 5.33 1mi2A2 ALA 42 HB3 -0.06 -0.04 -0.09 -0.04 1.41 1.18 1mi2A2 THR 43 H -0.04 0.66 0.41 -0.55 8.28 8.76 1mi2A2 THR 43 HA -0.02 0.07 0.95 -0.75 4.39 4.63 1mi2A2 THR 43 HB -0.03 0.00 0.10 -0.04 4.32 4.36 1mi2A2 THR 43 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 1mi2A2 LEU 44 H -0.02 0.25 0.08 -0.55 8.37 8.14 1mi2A2 LEU 44 HA -0.03 0.21 0.36 -0.75 4.35 4.14 1mi2A2 LEU 44 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.60 1mi2A2 LEU 44 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.55 1mi2A2 LEU 44 HG -0.02 0.08 -0.05 -0.04 1.64 1.62 1mi2A2 LEU 44 HD13 0.00 -0.06 -0.07 -0.04 0.93 0.76 1mi2A2 LEU 44 HD23 -0.03 -0.03 -0.33 -0.04 0.89 0.46 1mi2A2 LYS 45 H -0.01 0.05 0.14 -0.55 8.42 8.04 1mi2A2 LYS 45 HA -0.01 0.04 0.63 -0.75 4.32 4.24 1mi2A2 LYS 45 HB2 -0.01 0.07 0.31 -0.04 1.87 2.21 1mi2A2 LYS 45 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 1mi2A2 LYS 45 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1mi2A2 LYS 45 HG3 -0.01 0.12 0.05 -0.04 1.46 1.58 1mi2A2 LYS 45 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1mi2A2 LYS 45 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1mi2A2 LYS 45 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.92 1mi2A2 LYS 45 HE3 -0.00 0.08 0.02 -0.04 2.99 3.05 1mi2A2 GLY 46 H -0.01 0.19 0.16 -0.55 8.43 8.23 1mi2A2 GLY 46 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1mi2A2 GLY 46 HA3 -0.00 0.22 0.82 -0.51 4.01 4.54 1mi2A2 GLY 47 H -0.01 0.16 -0.26 -0.55 8.43 7.78 1mi2A2 GLY 47 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1mi2A2 GLY 47 HA3 -0.00 0.25 0.95 -0.51 4.01 4.69 1mi2A2 GLN 48 H -0.01 0.10 -0.00 -0.55 8.47 8.01 1mi2A2 GLN 48 HA -0.00 0.11 0.51 -0.75 4.36 4.22 1mi2A2 GLN 48 HB2 -0.00 0.26 -0.09 -0.04 2.15 2.28 1mi2A2 GLN 48 HB3 -0.00 -0.11 -0.19 -0.04 2.02 1.67 1mi2A2 GLN 48 HG2 0.00 -0.07 -0.07 -0.04 2.40 2.22 1mi2A2 GLN 48 HG3 -0.00 0.06 -0.30 -0.04 2.39 2.11 1mi2A2 GLN 48 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 1mi2A2 GLN 48 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1mi2A2 LYS 49 H -0.00 0.17 0.16 -0.55 8.42 8.20 1mi2A2 LYS 49 HA -0.01 0.16 1.11 -0.75 4.32 4.83 1mi2A2 LYS 49 HB2 -0.01 -0.09 0.06 -0.04 1.87 1.79 1mi2A2 LYS 49 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.84 1mi2A2 LYS 49 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.43 1mi2A2 LYS 49 HG3 -0.01 0.15 -0.21 -0.04 1.46 1.35 1mi2A2 LYS 49 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1mi2A2 LYS 49 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 1mi2A2 LYS 49 HE2 -0.01 0.00 -0.21 -0.04 2.99 2.73 1mi2A2 LYS 49 HE3 -0.01 -0.03 -0.22 -0.04 2.99 2.69 1mi2A2 VAL 50 H -0.01 0.73 0.42 -0.55 8.24 8.83 1mi2A2 VAL 50 HA 0.00 0.09 0.51 -0.75 4.13 3.98 1mi2A2 VAL 50 HB 0.00 0.13 -0.49 -0.04 2.12 1.71 1mi2A2 VAL 50 HG13 0.00 0.04 -0.15 -0.04 0.97 0.83 1mi2A2 VAL 50 HG23 0.01 0.02 0.15 -0.04 0.95 1.09 1mi2A2 CYS 51 H 0.01 0.17 0.27 -0.55 8.50 8.39 1mi2A2 CYS 51 HA 0.00 0.18 1.21 -0.75 4.58 5.22 1mi2A2 CYS 51 HB2 0.01 0.02 0.27 -0.04 2.97 3.23 1mi2A2 CYS 51 HB3 0.01 0.07 0.16 -0.04 2.97 3.16 1mi2A2 LEU 52 H 0.01 0.48 0.03 -0.55 8.37 8.34 1mi2A2 LEU 52 HA 0.02 0.00 1.00 -0.75 4.35 4.62 1mi2A2 LEU 52 HB2 0.00 -0.07 -0.10 -0.04 1.64 1.44 1mi2A2 LEU 52 HB3 0.02 0.04 -0.06 -0.04 1.64 1.60 1mi2A2 LEU 52 HG 0.02 -0.07 -0.08 -0.04 1.64 1.47 1mi2A2 LEU 52 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 1mi2A2 LEU 52 HD23 0.08 -0.08 -0.09 -0.04 0.89 0.75 1mi2A2 ASP 53 H 0.03 0.74 0.17 -0.55 8.40 8.79 1mi2A2 ASP 53 HA 0.01 0.09 0.14 -0.75 4.63 4.12 1mi2A2 ASP 53 HB2 0.03 0.05 0.06 -0.04 2.71 2.81 1mi2A2 ASP 53 HB3 0.02 -0.09 0.01 -0.04 2.70 2.60 1mi2A2 PRO 54 HA 0.00 0.31 0.44 -0.51 4.44 4.69 1mi2A2 PRO 54 HB2 0.00 0.02 0.17 -0.04 2.28 2.44 1mi2A2 PRO 54 HB3 -0.00 0.15 0.15 -0.04 2.02 2.27 1mi2A2 PRO 54 HG2 0.00 -0.02 0.15 -0.04 2.03 2.12 1mi2A2 PRO 54 HG3 0.00 0.09 0.11 -0.04 2.03 2.20 1mi2A2 PRO 54 HD2 0.01 -0.03 0.11 -0.04 3.68 3.74 1mi2A2 PRO 54 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 1mi2A2 GLU 55 H 0.01 0.41 -0.16 -0.55 8.60 8.31 1mi2A2 GLU 55 HA 0.01 0.03 0.14 -0.75 4.29 3.72 1mi2A2 GLU 55 HB2 0.01 0.26 0.03 -0.04 2.09 2.35 1mi2A2 GLU 55 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1mi2A2 GLU 55 HG2 0.00 0.03 -0.18 -0.04 2.34 2.16 1mi2A2 GLU 55 HG3 0.00 -0.06 -0.38 -0.04 2.34 1.85 1mi2A2 ALA 56 H 0.02 -0.04 -0.99 -0.55 8.40 6.84 1mi2A2 ALA 56 HA 0.03 -0.08 0.15 -0.75 4.34 3.69 1mi2A2 ALA 56 HB3 0.07 0.01 -0.35 -0.04 1.41 1.10 1mi2A2 PRO 57 HA 0.01 0.21 0.42 -0.51 4.44 4.57 1mi2A2 PRO 57 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1mi2A2 PRO 57 HB3 0.01 0.15 0.08 -0.04 2.02 2.22 1mi2A2 PRO 57 HG2 0.01 -0.18 0.18 -0.04 2.03 1.99 1mi2A2 PRO 57 HG3 0.01 0.14 0.11 -0.04 2.03 2.25 1mi2A2 PRO 57 HD2 0.02 -0.04 0.09 -0.04 3.68 3.70 1mi2A2 PRO 57 HD3 0.01 0.48 -0.19 -0.04 3.65 3.91 1mi2A2 LEU 58 H 0.01 0.18 0.09 -0.55 8.37 8.10 1mi2A2 LEU 58 HA -0.00 0.11 0.42 -0.75 4.35 4.12 1mi2A2 LEU 58 HB2 -0.00 0.04 0.15 -0.04 1.64 1.78 1mi2A2 LEU 58 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.64 1mi2A2 LEU 58 HG -0.01 0.02 0.11 -0.04 1.64 1.72 1mi2A2 LEU 58 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1mi2A2 LEU 58 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.62 1mi2A2 VAL 59 H 0.01 -0.01 -0.52 -0.55 8.24 7.17 1mi2A2 VAL 59 HA -0.03 0.09 0.59 -0.75 4.13 4.02 1mi2A2 VAL 59 HB 0.04 -0.12 0.01 -0.04 2.12 2.01 1mi2A2 VAL 59 HG13 0.00 -0.10 0.15 -0.04 0.97 0.98 1mi2A2 VAL 59 HG23 -0.00 -0.07 -0.03 -0.04 0.95 0.81 1mi2A2 GLN 60 H 0.01 0.32 -0.77 -0.55 8.47 7.49 1mi2A2 GLN 60 HA 0.04 0.06 0.47 -0.75 4.36 4.18 1mi2A2 GLN 60 HB2 0.01 0.23 0.47 -0.04 2.15 2.82 1mi2A2 GLN 60 HB3 0.01 -0.13 0.10 -0.04 2.02 1.96 1mi2A2 GLN 60 HG2 0.01 -0.07 0.05 -0.04 2.40 2.35 1mi2A2 GLN 60 HG3 0.02 -0.17 0.10 -0.04 2.39 2.31 1mi2A2 GLN 60 HE21 0.02 -0.18 0.03 -0.04 6.97 6.79 1mi2A2 GLN 60 HE22 0.02 0.02 0.07 -0.04 7.69 7.76 1mi2A2 LYS 61 H -0.00 0.23 -0.39 -0.55 8.42 7.70 1mi2A2 LYS 61 HA 0.00 0.05 0.36 -0.75 4.32 3.97 1mi2A2 LYS 61 HB2 -0.04 -0.05 0.13 -0.04 1.87 1.87 1mi2A2 LYS 61 HB3 -0.03 0.02 0.02 -0.04 1.79 1.77 1mi2A2 LYS 61 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1mi2A2 LYS 61 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 1mi2A2 LYS 61 HD2 -0.01 0.06 0.07 -0.04 1.69 1.76 1mi2A2 LYS 61 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.66 1mi2A2 LYS 61 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.93 1mi2A2 LYS 61 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1mi2A2 ILE 62 H -0.07 0.15 -0.05 -0.55 8.25 7.72 1mi2A2 ILE 62 HA -0.15 0.01 0.34 -0.75 4.18 3.62 1mi2A2 ILE 62 HB -0.24 0.13 0.17 -0.04 1.89 1.91 1mi2A2 ILE 62 HG12 -0.16 -0.04 0.09 -0.04 1.49 1.33 1mi2A2 ILE 62 HG13 -0.27 0.01 0.07 -0.04 1.21 0.98 1mi2A2 ILE 62 HG23 -1.44 -0.02 -0.01 -0.04 0.93 -0.58 1mi2A2 ILE 62 HD13 -0.29 -0.00 0.04 -0.04 0.88 0.59 1mi2A2 ILE 63 H 0.06 0.43 -0.78 -0.55 8.25 7.41 1mi2A2 ILE 63 HA 0.44 -0.01 0.49 -0.75 4.18 4.35 1mi2A2 ILE 63 HB 0.10 0.15 0.18 -0.04 1.89 2.28 1mi2A2 ILE 63 HG12 0.11 0.01 -0.20 -0.04 1.49 1.38 1mi2A2 ILE 63 HG13 0.12 -0.06 -0.09 -0.04 1.21 1.14 1mi2A2 ILE 63 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 1mi2A2 ILE 63 HD13 0.40 -0.04 -0.19 -0.04 0.88 1.01 1mi2A2 GLN 64 H 0.06 1.11 0.29 -0.55 8.47 9.38 1mi2A2 GLN 64 HA 0.04 -0.05 0.36 -0.75 4.36 3.96 1mi2A2 GLN 64 HB2 0.02 0.16 0.24 -0.04 2.15 2.53 1mi2A2 GLN 64 HB3 0.02 -0.06 0.03 -0.04 2.02 1.97 1mi2A2 GLN 64 HG2 0.03 -0.05 0.08 -0.04 2.40 2.41 1mi2A2 GLN 64 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 1mi2A2 GLN 64 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1mi2A2 GLN 64 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1mi2A2 LYS 65 H 0.07 0.41 -0.95 -0.55 8.42 7.40 1mi2A2 LYS 65 HA 0.04 -0.00 0.36 -0.75 4.32 3.96 1mi2A2 LYS 65 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 1mi2A2 LYS 65 HB3 0.08 0.27 0.14 -0.04 1.79 2.25 1mi2A2 LYS 65 HG2 0.05 -0.02 -0.10 -0.04 1.46 1.36 1mi2A2 LYS 65 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 1mi2A2 LYS 65 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 1mi2A2 LYS 65 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1mi2A2 LYS 65 HE2 0.08 -0.01 -0.12 -0.04 2.99 2.90 1mi2A2 LYS 65 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.92 1mi2A2 ILE 66 H 0.25 0.51 0.09 -0.55 8.25 8.55 1mi2A2 ILE 66 HA 0.13 0.00 0.36 -0.75 4.18 3.92 1mi2A2 ILE 66 HB 0.40 0.12 0.26 -0.04 1.89 2.63 1mi2A2 ILE 66 HG12 -0.13 0.02 -0.03 -0.04 1.49 1.31 1mi2A2 ILE 66 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 1mi2A2 ILE 66 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1mi2A2 ILE 66 HD13 -1.07 -0.00 -0.07 -0.04 0.88 -0.31 1mi2A2 LEU 67 H 0.07 0.76 -0.26 -0.55 8.37 8.39 1mi2A2 LEU 67 HA 0.01 0.02 0.34 -0.75 4.35 3.98 1mi2A2 LEU 67 HB2 0.04 0.08 0.09 -0.04 1.64 1.80 1mi2A2 LEU 67 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1mi2A2 LEU 67 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 1mi2A2 LEU 67 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1mi2A2 LEU 67 HD23 0.03 0.06 -0.17 -0.04 0.89 0.77 1mi2A2 ASN 68 H 0.04 0.75 -0.04 -0.55 8.53 8.73 1mi2A2 ASN 68 HA 0.02 -0.06 0.51 -0.75 4.76 4.47 1mi2A2 ASN 68 HB2 0.02 0.32 0.25 -0.04 2.88 3.43 1mi2A2 ASN 68 HB3 0.02 -0.01 0.09 -0.04 2.79 2.84 1mi2A2 ASN 68 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1mi2A2 ASN 68 HD22 0.01 -0.02 0.03 -0.04 7.74 7.71 1mi2A2 LYS 69 H 0.03 0.29 -1.15 -0.55 8.42 7.04 1mi2A2 LYS 69 HA 0.03 -0.01 0.46 -0.75 4.32 4.04 1mi2A2 LYS 69 HB2 0.05 0.20 0.24 -0.04 1.87 2.33 1mi2A2 LYS 69 HB3 0.03 -0.08 0.10 -0.04 1.79 1.80 1mi2A2 LYS 69 HG2 0.04 -0.09 0.04 -0.04 1.46 1.41 1mi2A2 LYS 69 HG3 0.08 0.01 -0.29 -0.04 1.46 1.21 1mi2A2 LYS 69 HD2 0.10 -0.08 -0.05 -0.04 1.69 1.62 1mi2A2 LYS 69 HD3 0.09 0.03 -0.02 -0.04 1.68 1.74 1mi2A2 LYS 69 HE2 0.03 0.01 0.08 -0.04 2.99 3.08 1mi2A2 LYS 69 HE3 0.04 -0.05 0.04 -0.04 2.99 2.97 1mi2A2 GLY 70 H 0.01 0.06 -0.91 -0.55 8.43 7.04 1mi2A2 GLY 70 HA2 0.01 -0.10 0.36 -0.51 4.01 3.77 1mi2A2 GLY 70 HA3 0.01 0.12 0.35 -0.51 4.01 3.98 1mi2A2 LYS 71 H 0.01 0.25 0.06 -0.55 8.42 8.18 1mi2A2 LYS 71 HA 0.00 0.18 0.57 -0.75 4.32 4.32 1mi2A2 LYS 71 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 1mi2A2 LYS 71 HB3 0.01 0.09 0.15 -0.04 1.79 2.00 1mi2A2 LYS 71 HG2 0.01 0.07 0.13 -0.04 1.46 1.63 1mi2A2 LYS 71 HG3 0.01 -0.22 0.09 -0.04 1.46 1.30 1mi2A2 LYS 71 HD2 0.01 -0.01 -0.37 -0.04 1.69 1.27 1mi2A2 LYS 71 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1mi2A2 LYS 71 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1mi2A2 LYS 71 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1mi2A2 ALA 72 H 0.01 0.02 -0.09 -0.55 8.40 7.79 1mi2A2 ALA 72 HA 0.00 0.24 0.72 -0.75 4.34 4.55 1mi2A2 ALA 72 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1mi2A2 ASN 73 H 0.01 0.03 -0.29 -0.55 8.53 7.73 1mi2A2 ASN 73 HA 0.00 0.24 0.64 -0.75 4.76 4.89 1mi2A2 ASN 73 HB2 0.00 0.03 0.03 -0.04 2.88 2.90 1mi2A2 ASN 73 HB3 0.00 0.03 -0.16 -0.04 2.79 2.62 1mi2A2 ASN 73 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 1mi2A2 ASN 73 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72