============================================================================= 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 -1.257 10.345 -6.021 -99.200 -91.000 HIS 34 0.900 -14.498 -5.710 8.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mi2B1 ALA 1 HA 0.00 -0.07 0.18 -0.75 4.34 3.70 1mi2B1 ALA 1 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1mi2B1 VAL 2 H 0.00 0.14 0.06 -0.55 8.24 7.89 1mi2B1 VAL 2 HA 0.00 0.22 0.76 -0.75 4.13 4.36 1mi2B1 VAL 2 HB -0.00 -0.01 0.19 -0.04 2.12 2.26 1mi2B1 VAL 2 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1mi2B1 VAL 2 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1mi2B1 VAL 3 H 0.00 0.07 -0.44 -0.55 8.24 7.32 1mi2B1 VAL 3 HA 0.00 0.13 0.65 -0.75 4.13 4.16 1mi2B1 VAL 3 HB 0.00 -0.06 0.08 -0.04 2.12 2.11 1mi2B1 VAL 3 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1mi2B1 VAL 3 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1mi2B1 ALA 4 H 0.00 0.11 0.06 -0.55 8.40 8.03 1mi2B1 ALA 4 HA 0.00 0.24 0.71 -0.75 4.34 4.54 1mi2B1 ALA 4 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 1mi2B1 SER 5 H 0.01 0.13 -0.10 -0.55 8.46 7.95 1mi2B1 SER 5 HA 0.01 0.12 0.54 -0.75 4.49 4.41 1mi2B1 SER 5 HB2 0.01 -0.07 0.13 -0.04 3.95 3.97 1mi2B1 SER 5 HB3 0.01 0.04 0.20 -0.04 3.93 4.13 1mi2B1 GLU 6 H 0.01 0.53 -0.58 -0.55 8.60 8.02 1mi2B1 GLU 6 HA 0.02 0.02 0.42 -0.75 4.29 4.01 1mi2B1 GLU 6 HB2 0.03 0.25 -0.16 -0.04 2.09 2.17 1mi2B1 GLU 6 HB3 0.03 -0.00 -0.08 -0.04 1.99 1.90 1mi2B1 GLU 6 HG2 0.07 0.07 0.07 -0.04 2.34 2.52 1mi2B1 GLU 6 HG3 0.07 -0.26 -0.05 -0.04 2.34 2.06 1mi2B1 LEU 7 H 0.02 0.16 0.02 -0.55 8.37 8.02 1mi2B1 LEU 7 HA 0.00 0.29 0.60 -0.75 4.35 4.49 1mi2B1 LEU 7 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 1mi2B1 LEU 7 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 1mi2B1 LEU 7 HG -0.01 0.10 -0.08 -0.04 1.64 1.62 1mi2B1 LEU 7 HD13 0.00 -0.04 0.04 -0.04 0.93 0.89 1mi2B1 LEU 7 HD23 -0.01 0.00 0.14 -0.04 0.89 0.99 1mi2B1 ARG 8 H 0.08 0.15 -0.72 -0.55 8.46 7.43 1mi2B1 ARG 8 HA 0.06 0.02 0.28 -0.75 4.34 3.95 1mi2B1 ARG 8 HB2 0.09 -0.01 0.03 -0.04 1.90 1.97 1mi2B1 ARG 8 HB3 0.22 -0.05 -0.12 -0.04 1.80 1.80 1mi2B1 ARG 8 HG2 0.02 0.02 -0.05 -0.04 1.67 1.62 1mi2B1 ARG 8 HG3 0.02 -0.01 0.03 -0.04 1.67 1.68 1mi2B1 ARG 8 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1mi2B1 ARG 8 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.09 1mi2B1 CYS 9 H 0.12 -0.03 -0.81 -0.55 8.50 7.23 1mi2B1 CYS 9 HA 0.27 -0.00 0.18 -0.75 4.58 4.28 1mi2B1 CYS 9 HB2 -0.24 -0.01 -0.11 -0.04 2.97 2.56 1mi2B1 CYS 9 HB3 -0.06 -0.02 -0.12 -0.04 2.97 2.74 1mi2B1 GLN 10 H 0.02 0.11 0.07 -0.55 8.47 8.13 1mi2B1 GLN 10 HA 0.02 0.25 0.76 -0.75 4.36 4.64 1mi2B1 GLN 10 HB2 0.02 -0.01 0.13 -0.04 2.15 2.24 1mi2B1 GLN 10 HB3 0.03 0.01 -0.00 -0.04 2.02 2.03 1mi2B1 GLN 10 HG2 0.02 0.00 -0.03 -0.04 2.40 2.35 1mi2B1 GLN 10 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.26 1mi2B1 GLN 10 HE21 0.01 0.02 0.12 -0.04 6.97 7.08 1mi2B1 GLN 10 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 1mi2B1 CYS 11 H -0.01 0.07 -0.34 -0.55 8.50 7.68 1mi2B1 CYS 11 HA -0.00 0.12 0.92 -0.75 4.58 4.86 1mi2B1 CYS 11 HB2 -0.03 -0.05 0.11 -0.04 2.97 2.96 1mi2B1 CYS 11 HB3 -0.02 0.17 0.09 -0.04 2.97 3.18 1mi2B1 LEU 12 H -0.00 0.15 0.01 -0.55 8.37 7.98 1mi2B1 LEU 12 HA -0.00 0.09 0.40 -0.75 4.35 4.08 1mi2B1 LEU 12 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 1mi2B1 LEU 12 HB3 0.00 -0.00 0.01 -0.04 1.64 1.61 1mi2B1 LEU 12 HG 0.00 0.07 -0.06 -0.04 1.64 1.61 1mi2B1 LEU 12 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1mi2B1 LEU 12 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1mi2B1 LYS 13 H -0.00 0.02 -0.15 -0.55 8.42 7.73 1mi2B1 LYS 13 HA -0.01 0.23 0.65 -0.75 4.32 4.44 1mi2B1 LYS 13 HB2 0.00 -0.08 -0.11 -0.04 1.87 1.64 1mi2B1 LYS 13 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1mi2B1 LYS 13 HG2 -0.00 0.10 0.13 -0.04 1.46 1.65 1mi2B1 LYS 13 HG3 -0.00 0.00 -0.19 -0.04 1.46 1.23 1mi2B1 LYS 13 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1mi2B1 LYS 13 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1mi2B1 LYS 13 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1mi2B1 LYS 13 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1mi2B1 THR 14 H 0.00 0.23 0.12 -0.55 8.28 8.08 1mi2B1 THR 14 HA 0.00 0.22 0.38 -0.75 4.39 4.24 1mi2B1 THR 14 HB 0.00 -0.14 -1.02 -0.04 4.32 3.12 1mi2B1 THR 14 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1mi2B1 LEU 15 H 0.01 0.53 0.42 -0.55 8.37 8.79 1mi2B1 LEU 15 HA 0.02 0.28 0.92 -0.75 4.35 4.81 1mi2B1 LEU 15 HB2 0.03 -0.01 0.16 -0.04 1.64 1.78 1mi2B1 LEU 15 HB3 0.04 -0.09 0.02 -0.04 1.64 1.56 1mi2B1 LEU 15 HG 0.01 0.11 -0.21 -0.04 1.64 1.52 1mi2B1 LEU 15 HD13 0.01 0.07 -0.02 -0.04 0.93 0.95 1mi2B1 LEU 15 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1mi2B1 PRO 16 HA 0.04 0.03 0.53 -0.51 4.44 4.53 1mi2B1 PRO 16 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1mi2B1 PRO 16 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1mi2B1 PRO 16 HG2 0.01 0.08 -0.00 -0.04 2.03 2.08 1mi2B1 PRO 16 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1mi2B1 PRO 16 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 1mi2B1 PRO 16 HD3 0.02 0.28 0.25 -0.04 3.65 4.15 1mi2B1 ARG 17 H 0.07 0.06 -0.28 -0.55 8.46 7.75 1mi2B1 ARG 17 HA 0.34 0.13 0.39 -0.75 4.34 4.44 1mi2B1 ARG 17 HB2 -0.02 0.16 -0.10 -0.04 1.90 1.89 1mi2B1 ARG 17 HB3 0.02 -0.05 -0.11 -0.04 1.80 1.62 1mi2B1 ARG 17 HG2 -0.01 -0.04 0.10 -0.04 1.67 1.67 1mi2B1 ARG 17 HG3 0.32 0.11 0.14 -0.04 1.67 2.20 1mi2B1 ARG 17 HD2 -1.31 -0.01 0.05 -0.04 3.22 1.90 1mi2B1 ARG 17 HD3 -0.53 0.04 0.05 -0.04 3.22 2.74 1mi2B1 VAL 18 H 0.10 0.08 -0.11 -0.55 8.24 7.76 1mi2B1 VAL 18 HA 0.06 0.04 0.27 -0.75 4.13 3.74 1mi2B1 VAL 18 HB 0.03 0.03 0.02 -0.04 2.12 2.15 1mi2B1 VAL 18 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1mi2B1 VAL 18 HG23 0.01 0.04 -0.21 -0.04 0.95 0.74 1mi2B1 ASP 19 H 0.04 0.13 0.05 -0.55 8.40 8.07 1mi2B1 ASP 19 HA 0.07 0.04 0.34 -0.75 4.63 4.32 1mi2B1 ASP 19 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1mi2B1 ASP 19 HB3 0.01 -0.02 0.12 -0.04 2.70 2.78 1mi2B1 PHE 20 H 0.24 0.25 0.36 -0.55 8.34 8.64 1mi2B1 PHE 20 HA -0.00 0.04 0.31 -0.75 4.62 4.22 1mi2B1 PHE 20 HB2 -0.00 0.12 0.22 -0.04 3.15 3.45 1mi2B1 PHE 20 HB3 -0.00 -0.16 0.18 -0.04 3.06 3.04 1mi2B1 PHE 20 HD2 -0.00 -0.00 -0.08 -0.04 7.28 7.16 1mi2B1 PHE 20 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 1mi2B1 PHE 20 HZ -0.00 -0.05 -0.82 -0.04 7.32 6.40 1mi2B1 LYS 21 H 0.23 0.11 0.03 -0.55 8.42 8.24 1mi2B1 LYS 21 HA 0.08 0.08 0.30 -0.75 4.32 4.03 1mi2B1 LYS 21 HB2 0.06 -0.04 -0.01 -0.04 1.87 1.84 1mi2B1 LYS 21 HB3 0.05 0.04 0.06 -0.04 1.79 1.90 1mi2B1 LYS 21 HG2 0.16 -0.00 0.08 -0.04 1.46 1.65 1mi2B1 LYS 21 HG3 0.08 -0.02 0.06 -0.04 1.46 1.55 1mi2B1 LYS 21 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 1mi2B1 LYS 21 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 1mi2B1 LYS 21 HE2 0.04 -0.02 0.02 -0.04 2.99 2.98 1mi2B1 LYS 21 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1mi2B1 ASN 22 H 0.03 -0.01 -1.27 -0.55 8.53 6.73 1mi2B1 ASN 22 HA -0.01 0.08 0.62 -0.75 4.76 4.70 1mi2B1 ASN 22 HB2 0.01 -0.11 0.02 -0.04 2.88 2.76 1mi2B1 ASN 22 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 1mi2B1 ASN 22 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 1mi2B1 ASN 22 HD22 0.00 0.31 0.07 -0.04 7.74 8.08 1mi2B1 ILE 23 H -0.09 0.58 0.22 -0.55 8.25 8.41 1mi2B1 ILE 23 HA -0.09 0.17 0.44 -0.75 4.18 3.94 1mi2B1 ILE 23 HB -0.29 0.03 0.16 -0.04 1.89 1.75 1mi2B1 ILE 23 HG12 -0.24 0.20 0.38 -0.04 1.49 1.79 1mi2B1 ILE 23 HG13 -0.69 -0.13 -0.05 -0.04 1.21 0.30 1mi2B1 ILE 23 HG23 -0.21 -0.03 -0.07 -0.04 0.93 0.59 1mi2B1 ILE 23 HD13 -0.11 -0.04 -0.41 -0.04 0.88 0.29 1mi2B1 GLN 24 H -0.05 0.52 0.28 -0.55 8.47 8.68 1mi2B1 GLN 24 HA -0.04 0.12 0.66 -0.75 4.36 4.35 1mi2B1 GLN 24 HB2 -0.03 0.05 -0.30 -0.04 2.15 1.84 1mi2B1 GLN 24 HB3 -0.03 -0.08 -0.16 -0.04 2.02 1.71 1mi2B1 GLN 24 HG2 -0.02 0.01 0.13 -0.04 2.40 2.48 1mi2B1 GLN 24 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.30 1mi2B1 GLN 24 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1mi2B1 GLN 24 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1mi2B1 SER 25 H -0.06 0.30 -0.02 -0.55 8.46 8.13 1mi2B1 SER 25 HA -0.04 0.12 0.48 -0.75 4.49 4.29 1mi2B1 SER 25 HB2 -0.02 0.06 0.12 -0.04 3.95 4.06 1mi2B1 SER 25 HB3 -0.03 0.01 -0.57 -0.04 3.93 3.31 1mi2B1 LEU 26 H -0.03 0.25 0.22 -0.55 8.37 8.26 1mi2B1 LEU 26 HA -0.04 0.20 1.06 -0.75 4.35 4.82 1mi2B1 LEU 26 HB2 -0.05 -0.02 -0.13 -0.04 1.64 1.40 1mi2B1 LEU 26 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.48 1mi2B1 LEU 26 HG -0.10 0.09 -0.14 -0.04 1.64 1.46 1mi2B1 LEU 26 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.68 1mi2B1 LEU 26 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 1mi2B1 SER 27 H -0.02 0.14 0.24 -0.55 8.46 8.27 1mi2B1 SER 27 HA -0.01 0.09 0.71 -0.75 4.49 4.52 1mi2B1 SER 27 HB2 -0.01 0.07 -0.16 -0.04 3.95 3.81 1mi2B1 SER 27 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 1mi2B1 VAL 28 H -0.01 0.19 0.16 -0.55 8.24 8.04 1mi2B1 VAL 28 HA -0.00 0.15 1.10 -0.75 4.13 4.62 1mi2B1 VAL 28 HB -0.00 0.00 0.16 -0.04 2.12 2.23 1mi2B1 VAL 28 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 1mi2B1 VAL 28 HG23 -0.00 -0.04 -0.16 -0.04 0.95 0.71 1mi2B1 THR 29 H -0.00 0.76 0.46 -0.55 8.28 8.94 1mi2B1 THR 29 HA 0.00 0.13 0.88 -0.75 4.39 4.65 1mi2B1 THR 29 HB 0.00 -0.07 -0.24 -0.04 4.32 3.97 1mi2B1 THR 29 HG23 -0.01 0.08 0.03 -0.04 1.22 1.28 1mi2B1 PRO 30 HA -0.00 -0.01 0.49 -0.51 4.44 4.41 1mi2B1 PRO 30 HB2 0.01 0.11 0.09 -0.04 2.28 2.44 1mi2B1 PRO 30 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1mi2B1 PRO 30 HG2 0.01 0.10 0.04 -0.04 2.03 2.14 1mi2B1 PRO 30 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1mi2B1 PRO 30 HD2 0.01 0.10 0.25 -0.04 3.68 3.99 1mi2B1 PRO 30 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1mi2B1 PRO 31 HA -0.06 0.24 0.06 -0.51 4.44 4.17 1mi2B1 PRO 31 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.26 1mi2B1 PRO 31 HB3 -0.02 -0.21 -0.12 -0.04 2.02 1.62 1mi2B1 PRO 31 HG2 0.00 0.07 -0.07 -0.04 2.03 2.00 1mi2B1 PRO 31 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1mi2B1 PRO 31 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 1mi2B1 PRO 31 HD3 -0.01 0.06 0.20 -0.04 3.65 3.87 1mi2B1 GLY 32 H -0.04 0.13 0.14 -0.55 8.43 8.11 1mi2B1 GLY 32 HA2 0.09 0.16 0.38 -0.51 4.01 4.12 1mi2B1 GLY 32 HA3 0.24 0.08 0.31 -0.51 4.01 4.12 1mi2B1 PRO 33 HA 0.09 0.15 0.43 -0.51 4.44 4.61 1mi2B1 PRO 33 HB2 0.02 0.05 0.24 -0.04 2.28 2.55 1mi2B1 PRO 33 HB3 0.04 0.05 0.12 -0.04 2.02 2.18 1mi2B1 PRO 33 HG2 -0.10 0.04 0.02 -0.04 2.03 1.94 1mi2B1 PRO 33 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1mi2B1 PRO 33 HD2 0.18 0.11 0.11 -0.04 3.68 4.04 1mi2B1 PRO 33 HD3 0.09 0.16 0.15 -0.04 3.65 4.01 1mi2B1 HIS 34 H 0.15 0.36 -0.61 -0.55 8.41 7.76 1mi2B1 HIS 34 HA 0.00 0.15 0.42 -0.75 4.63 4.45 1mi2B1 HIS 34 HB2 0.00 -0.16 -0.05 -0.04 3.26 3.01 1mi2B1 HIS 34 HB3 0.00 0.38 -0.06 -0.04 3.20 3.47 1mi2B1 HIS 34 HD2 0.00 0.08 -0.47 -0.04 6.97 6.54 1mi2B1 HIS 34 HE1 0.00 0.11 -0.11 -0.04 7.75 7.71 1mi2B1 CYS 35 H -1.37 0.09 -0.04 -0.55 8.50 6.64 1mi2B1 CYS 35 HA -0.27 0.05 0.36 -0.75 4.58 3.97 1mi2B1 CYS 35 HB2 -0.28 -0.21 0.08 -0.04 2.97 2.52 1mi2B1 CYS 35 HB3 -0.21 0.24 0.09 -0.04 2.97 3.06 1mi2B1 ALA 36 H -0.10 -0.11 -0.65 -0.55 8.40 7.00 1mi2B1 ALA 36 HA -0.02 0.01 0.31 -0.75 4.34 3.88 1mi2B1 ALA 36 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.24 1mi2B1 GLN 37 H -0.08 0.03 -0.78 -0.55 8.47 7.10 1mi2B1 GLN 37 HA -0.02 -0.05 0.35 -0.75 4.36 3.88 1mi2B1 GLN 37 HB2 -0.02 0.09 0.33 -0.04 2.15 2.51 1mi2B1 GLN 37 HB3 -0.03 0.01 -0.61 -0.04 2.02 1.35 1mi2B1 GLN 37 HG2 -0.02 0.42 -0.38 -0.04 2.40 2.38 1mi2B1 GLN 37 HG3 -0.01 -0.21 0.09 -0.04 2.39 2.22 1mi2B1 GLN 37 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 1mi2B1 GLN 37 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 1mi2B1 THR 38 H -0.02 0.06 0.13 -0.55 8.28 7.91 1mi2B1 THR 38 HA -0.02 -0.00 0.22 -0.75 4.39 3.83 1mi2B1 THR 38 HB -0.01 -0.06 -0.07 -0.04 4.32 4.14 1mi2B1 THR 38 HG23 -0.00 0.06 0.01 -0.04 1.22 1.24 1mi2B1 GLU 39 H -0.02 0.76 0.39 -0.55 8.60 9.19 1mi2B1 GLU 39 HA -0.01 0.17 0.78 -0.75 4.29 4.47 1mi2B1 GLU 39 HB2 -0.05 0.14 -0.28 -0.04 2.09 1.87 1mi2B1 GLU 39 HB3 -0.03 -0.08 0.01 -0.04 1.99 1.85 1mi2B1 GLU 39 HG2 -0.02 -0.02 0.11 -0.04 2.34 2.37 1mi2B1 GLU 39 HG3 -0.02 0.06 0.16 -0.04 2.34 2.50 1mi2B1 VAL 40 H -0.01 0.51 0.42 -0.55 8.24 8.61 1mi2B1 VAL 40 HA -0.01 0.28 1.27 -0.75 4.13 4.92 1mi2B1 VAL 40 HB 0.00 -0.08 0.08 -0.04 2.12 2.08 1mi2B1 VAL 40 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.86 1mi2B1 VAL 40 HG23 0.00 -0.06 -0.21 -0.04 0.95 0.64 1mi2B1 ILE 41 H -0.01 0.43 0.39 -0.55 8.25 8.51 1mi2B1 ILE 41 HA -0.01 0.19 1.13 -0.75 4.18 4.74 1mi2B1 ILE 41 HB -0.01 -0.05 0.14 -0.04 1.89 1.93 1mi2B1 ILE 41 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.33 1mi2B1 ILE 41 HG13 -0.01 0.27 -0.12 -0.04 1.21 1.31 1mi2B1 ILE 41 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.83 1mi2B1 ILE 41 HD13 -0.00 0.04 -0.25 -0.04 0.88 0.63 1mi2B1 ALA 42 H -0.02 0.39 0.16 -0.55 8.40 8.39 1mi2B1 ALA 42 HA -0.04 0.27 1.07 -0.75 4.34 4.89 1mi2B1 ALA 42 HB3 -0.06 -0.02 -0.06 -0.04 1.41 1.23 1mi2B1 THR 43 H -0.04 0.64 0.26 -0.55 8.28 8.59 1mi2B1 THR 43 HA -0.02 0.07 0.90 -0.75 4.39 4.59 1mi2B1 THR 43 HB -0.03 -0.01 -0.01 -0.04 4.32 4.23 1mi2B1 THR 43 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.09 1mi2B1 LEU 44 H -0.02 0.24 0.02 -0.55 8.37 8.06 1mi2B1 LEU 44 HA -0.04 0.23 0.29 -0.75 4.35 4.08 1mi2B1 LEU 44 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1mi2B1 LEU 44 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.57 1mi2B1 LEU 44 HG -0.02 0.24 0.06 -0.04 1.64 1.88 1mi2B1 LEU 44 HD13 0.00 -0.06 -0.03 -0.04 0.93 0.80 1mi2B1 LEU 44 HD23 -0.03 0.08 -0.46 -0.04 0.89 0.43 1mi2B1 LYS 45 H -0.02 0.07 0.22 -0.55 8.42 8.13 1mi2B1 LYS 45 HA -0.01 0.03 0.58 -0.75 4.32 4.16 1mi2B1 LYS 45 HB2 -0.01 0.03 0.13 -0.04 1.87 1.99 1mi2B1 LYS 45 HB3 -0.01 0.02 0.32 -0.04 1.79 2.07 1mi2B1 LYS 45 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.38 1mi2B1 LYS 45 HG3 -0.00 -0.00 -0.23 -0.04 1.46 1.19 1mi2B1 LYS 45 HD2 0.00 0.09 0.03 -0.04 1.69 1.77 1mi2B1 LYS 45 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1mi2B1 LYS 45 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1mi2B1 LYS 45 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1mi2B1 GLY 46 H -0.01 0.18 0.15 -0.55 8.43 8.20 1mi2B1 GLY 46 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1mi2B1 GLY 46 HA3 -0.00 0.22 0.82 -0.51 4.01 4.54 1mi2B1 GLY 47 H -0.01 0.18 -0.29 -0.55 8.43 7.77 1mi2B1 GLY 47 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1mi2B1 GLY 47 HA3 -0.00 0.25 0.97 -0.51 4.01 4.71 1mi2B1 GLN 48 H -0.01 0.12 -0.00 -0.55 8.47 8.03 1mi2B1 GLN 48 HA -0.00 0.13 0.56 -0.75 4.36 4.30 1mi2B1 GLN 48 HB2 -0.00 -0.08 -0.42 -0.04 2.15 1.60 1mi2B1 GLN 48 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 1mi2B1 GLN 48 HG2 -0.00 0.00 0.11 -0.04 2.40 2.47 1mi2B1 GLN 48 HG3 -0.00 0.25 0.05 -0.04 2.39 2.65 1mi2B1 GLN 48 HE21 0.00 0.00 -0.13 -0.04 6.97 6.80 1mi2B1 GLN 48 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.58 1mi2B1 LYS 49 H -0.01 0.18 0.14 -0.55 8.42 8.17 1mi2B1 LYS 49 HA -0.01 0.18 1.08 -0.75 4.32 4.82 1mi2B1 LYS 49 HB2 -0.01 -0.11 0.02 -0.04 1.87 1.73 1mi2B1 LYS 49 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 1mi2B1 LYS 49 HG2 -0.01 0.28 -0.24 -0.04 1.46 1.44 1mi2B1 LYS 49 HG3 -0.01 -0.03 -0.22 -0.04 1.46 1.15 1mi2B1 LYS 49 HD2 -0.01 -0.06 -0.54 -0.04 1.69 1.05 1mi2B1 LYS 49 HD3 -0.01 0.19 0.02 -0.04 1.68 1.84 1mi2B1 LYS 49 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1mi2B1 LYS 49 HE3 -0.00 -0.04 -0.10 -0.04 2.99 2.80 1mi2B1 VAL 50 H -0.01 0.60 0.31 -0.55 8.24 8.59 1mi2B1 VAL 50 HA -0.00 0.11 0.49 -0.75 4.13 3.97 1mi2B1 VAL 50 HB -0.00 0.09 -0.54 -0.04 2.12 1.64 1mi2B1 VAL 50 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1mi2B1 VAL 50 HG23 0.00 0.02 0.12 -0.04 0.95 1.05 1mi2B1 CYS 51 H -0.00 0.13 0.22 -0.55 8.50 8.31 1mi2B1 CYS 51 HA -0.01 0.24 1.23 -0.75 4.58 5.29 1mi2B1 CYS 51 HB2 -0.00 0.07 0.31 -0.04 2.97 3.31 1mi2B1 CYS 51 HB3 -0.01 0.13 0.29 -0.04 2.97 3.35 1mi2B1 LEU 52 H -0.00 0.46 -0.06 -0.55 8.37 8.22 1mi2B1 LEU 52 HA 0.02 -0.02 1.02 -0.75 4.35 4.61 1mi2B1 LEU 52 HB2 -0.00 -0.09 -0.14 -0.04 1.64 1.38 1mi2B1 LEU 52 HB3 0.01 0.02 -0.09 -0.04 1.64 1.54 1mi2B1 LEU 52 HG 0.02 -0.07 -0.11 -0.04 1.64 1.45 1mi2B1 LEU 52 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.70 1mi2B1 LEU 52 HD23 0.07 -0.09 -0.13 -0.04 0.89 0.71 1mi2B1 ASP 53 H 0.03 0.91 0.16 -0.55 8.40 8.95 1mi2B1 ASP 53 HA 0.01 0.10 0.09 -0.75 4.63 4.07 1mi2B1 ASP 53 HB2 0.03 0.04 0.05 -0.04 2.71 2.78 1mi2B1 ASP 53 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.58 1mi2B1 PRO 54 HA -0.00 0.31 0.36 -0.51 4.44 4.60 1mi2B1 PRO 54 HB2 -0.00 0.01 0.12 -0.04 2.28 2.37 1mi2B1 PRO 54 HB3 -0.00 0.18 0.05 -0.04 2.02 2.20 1mi2B1 PRO 54 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 1mi2B1 PRO 54 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1mi2B1 PRO 54 HD2 0.01 -0.03 0.09 -0.04 3.68 3.71 1mi2B1 PRO 54 HD3 0.00 0.16 0.13 -0.04 3.65 3.90 1mi2B1 GLU 55 H 0.00 0.44 -0.12 -0.55 8.60 8.37 1mi2B1 GLU 55 HA 0.01 0.01 0.14 -0.75 4.29 3.69 1mi2B1 GLU 55 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 1mi2B1 GLU 55 HB3 0.00 -0.07 -0.74 -0.04 1.99 1.14 1mi2B1 GLU 55 HG2 0.01 0.06 -0.34 -0.04 2.34 2.02 1mi2B1 GLU 55 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 1mi2B1 ALA 56 H 0.02 -0.02 -1.04 -0.55 8.40 6.81 1mi2B1 ALA 56 HA 0.03 -0.08 0.12 -0.75 4.34 3.66 1mi2B1 ALA 56 HB3 0.07 0.01 -0.32 -0.04 1.41 1.12 1mi2B1 PRO 57 HA 0.01 0.21 0.41 -0.51 4.44 4.57 1mi2B1 PRO 57 HB2 0.00 0.02 0.12 -0.04 2.28 2.38 1mi2B1 PRO 57 HB3 0.01 0.15 0.07 -0.04 2.02 2.21 1mi2B1 PRO 57 HG2 0.01 -0.18 0.16 -0.04 2.03 1.98 1mi2B1 PRO 57 HG3 0.00 0.15 0.09 -0.04 2.03 2.24 1mi2B1 PRO 57 HD2 0.01 -0.03 0.04 -0.04 3.68 3.66 1mi2B1 PRO 57 HD3 0.01 0.46 -0.26 -0.04 3.65 3.82 1mi2B1 LEU 58 H 0.00 0.20 0.09 -0.55 8.37 8.12 1mi2B1 LEU 58 HA -0.00 0.09 0.37 -0.75 4.35 4.05 1mi2B1 LEU 58 HB2 -0.00 -0.05 0.11 -0.04 1.64 1.65 1mi2B1 LEU 58 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 1mi2B1 LEU 58 HG -0.00 -0.03 0.12 -0.04 1.64 1.68 1mi2B1 LEU 58 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1mi2B1 LEU 58 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1mi2B1 VAL 59 H 0.01 -0.02 -0.70 -0.55 8.24 6.98 1mi2B1 VAL 59 HA -0.03 0.07 0.58 -0.75 4.13 4.00 1mi2B1 VAL 59 HB 0.05 -0.12 -0.01 -0.04 2.12 2.00 1mi2B1 VAL 59 HG13 0.04 -0.09 0.13 -0.04 0.97 1.01 1mi2B1 VAL 59 HG23 -0.00 -0.09 -0.08 -0.04 0.95 0.73 1mi2B1 GLN 60 H 0.02 0.71 -0.51 -0.55 8.47 8.15 1mi2B1 GLN 60 HA 0.05 0.06 0.50 -0.75 4.36 4.21 1mi2B1 GLN 60 HB2 0.02 0.14 0.51 -0.04 2.15 2.77 1mi2B1 GLN 60 HB3 0.01 -0.15 0.11 -0.04 2.02 1.95 1mi2B1 GLN 60 HG2 0.01 -0.09 0.04 -0.04 2.40 2.33 1mi2B1 GLN 60 HG3 0.03 -0.15 0.11 -0.04 2.39 2.33 1mi2B1 GLN 60 HE21 0.02 -0.18 0.03 -0.04 6.97 6.80 1mi2B1 GLN 60 HE22 0.02 0.02 0.07 -0.04 7.69 7.75 1mi2B1 LYS 61 H 0.00 0.24 -0.31 -0.55 8.42 7.79 1mi2B1 LYS 61 HA 0.01 0.05 0.40 -0.75 4.32 4.02 1mi2B1 LYS 61 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 1mi2B1 LYS 61 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 1mi2B1 LYS 61 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.42 1mi2B1 LYS 61 HG3 -0.02 -0.01 -0.20 -0.04 1.46 1.19 1mi2B1 LYS 61 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 1mi2B1 LYS 61 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1mi2B1 LYS 61 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1mi2B1 LYS 61 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 1mi2B1 ILE 62 H -0.05 0.16 -0.07 -0.55 8.25 7.74 1mi2B1 ILE 62 HA -0.09 0.00 0.33 -0.75 4.18 3.67 1mi2B1 ILE 62 HB -0.25 0.16 0.13 -0.04 1.89 1.88 1mi2B1 ILE 62 HG12 -0.20 -0.01 0.06 -0.04 1.49 1.30 1mi2B1 ILE 62 HG13 -0.14 -0.02 0.11 -0.04 1.21 1.12 1mi2B1 ILE 62 HG23 -1.46 -0.01 0.03 -0.04 0.93 -0.55 1mi2B1 ILE 62 HD13 -0.28 0.00 0.03 -0.04 0.88 0.59 1mi2B1 ILE 63 H 0.12 0.40 -0.85 -0.55 8.25 7.37 1mi2B1 ILE 63 HA 0.41 -0.00 0.45 -0.75 4.18 4.28 1mi2B1 ILE 63 HB 0.11 0.24 0.24 -0.04 1.89 2.44 1mi2B1 ILE 63 HG12 0.09 0.04 -0.14 -0.04 1.49 1.45 1mi2B1 ILE 63 HG13 0.07 -0.08 -0.07 -0.04 1.21 1.10 1mi2B1 ILE 63 HG23 0.05 -0.04 -0.08 -0.04 0.93 0.82 1mi2B1 ILE 63 HD13 0.34 -0.04 -0.15 -0.04 0.88 0.99 1mi2B1 GLN 64 H 0.07 0.69 0.18 -0.55 8.47 8.87 1mi2B1 GLN 64 HA 0.04 -0.03 0.37 -0.75 4.36 3.99 1mi2B1 GLN 64 HB2 0.04 0.18 0.27 -0.04 2.15 2.60 1mi2B1 GLN 64 HB3 0.03 -0.03 -0.00 -0.04 2.02 1.98 1mi2B1 GLN 64 HG2 0.02 -0.05 0.08 -0.04 2.40 2.42 1mi2B1 GLN 64 HG3 0.03 0.04 0.08 -0.04 2.39 2.49 1mi2B1 GLN 64 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1mi2B1 GLN 64 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1mi2B1 LYS 65 H 0.10 0.38 -0.81 -0.55 8.42 7.55 1mi2B1 LYS 65 HA 0.06 0.00 0.35 -0.75 4.32 3.98 1mi2B1 LYS 65 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 1mi2B1 LYS 65 HB3 0.17 0.18 0.06 -0.04 1.79 2.15 1mi2B1 LYS 65 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 1mi2B1 LYS 65 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 1mi2B1 LYS 65 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1mi2B1 LYS 65 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1mi2B1 LYS 65 HE2 0.09 -0.02 -0.05 -0.04 2.99 2.96 1mi2B1 LYS 65 HE3 0.09 0.01 -0.09 -0.04 2.99 2.96 1mi2B1 ILE 66 H 0.24 0.47 -0.06 -0.55 8.25 8.35 1mi2B1 ILE 66 HA 0.06 0.03 0.47 -0.75 4.18 3.98 1mi2B1 ILE 66 HB 0.04 0.11 0.23 -0.04 1.89 2.22 1mi2B1 ILE 66 HG12 -0.33 -0.05 -0.04 -0.04 1.49 1.03 1mi2B1 ILE 66 HG13 -1.08 -0.07 -0.03 -0.04 1.21 0.00 1mi2B1 ILE 66 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.64 1mi2B1 ILE 66 HD13 -0.18 0.02 -0.02 -0.04 0.88 0.66 1mi2B1 LEU 67 H 0.04 0.67 -0.12 -0.55 8.37 8.42 1mi2B1 LEU 67 HA -0.01 0.07 0.46 -0.75 4.35 4.11 1mi2B1 LEU 67 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1mi2B1 LEU 67 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 1mi2B1 LEU 67 HG -0.02 0.00 -0.05 -0.04 1.64 1.54 1mi2B1 LEU 67 HD13 0.00 0.07 -0.19 -0.04 0.93 0.77 1mi2B1 LEU 67 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1mi2B1 ASN 68 H 0.03 0.70 -0.12 -0.55 8.53 8.59 1mi2B1 ASN 68 HA 0.01 0.07 0.61 -0.75 4.76 4.70 1mi2B1 ASN 68 HB2 0.02 0.31 0.19 -0.04 2.88 3.37 1mi2B1 ASN 68 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 1mi2B1 ASN 68 HD21 0.01 0.01 -0.00 -0.04 7.03 7.02 1mi2B1 ASN 68 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1mi2B1 LYS 69 H 0.02 0.24 -0.80 -0.55 8.42 7.33 1mi2B1 LYS 69 HA 0.02 0.02 0.52 -0.75 4.32 4.13 1mi2B1 LYS 69 HB2 0.04 0.17 0.24 -0.04 1.87 2.28 1mi2B1 LYS 69 HB3 0.02 -0.10 0.09 -0.04 1.79 1.76 1mi2B1 LYS 69 HG2 0.05 -0.07 0.06 -0.04 1.46 1.45 1mi2B1 LYS 69 HG3 0.09 -0.01 -0.06 -0.04 1.46 1.44 1mi2B1 LYS 69 HD2 0.03 -0.11 0.10 -0.04 1.69 1.66 1mi2B1 LYS 69 HD3 0.04 -0.04 0.02 -0.04 1.68 1.67 1mi2B1 LYS 69 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 1mi2B1 LYS 69 HE3 0.04 0.07 0.01 -0.04 2.99 3.07 1mi2B1 GLY 70 H 0.01 0.23 -0.95 -0.55 8.43 7.17 1mi2B1 GLY 70 HA2 -0.00 0.02 0.39 -0.51 4.01 3.90 1mi2B1 GLY 70 HA3 0.00 0.11 0.23 -0.51 4.01 3.84 1mi2B1 LYS 71 H 0.01 0.27 -0.54 -0.55 8.42 7.61 1mi2B1 LYS 71 HA 0.00 0.10 0.49 -0.75 4.32 4.15 1mi2B1 LYS 71 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 1mi2B1 LYS 71 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 1mi2B1 LYS 71 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1mi2B1 LYS 71 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 1mi2B1 LYS 71 HD2 0.00 -0.02 0.16 -0.04 1.69 1.79 1mi2B1 LYS 71 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 1mi2B1 LYS 71 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 1mi2B1 LYS 71 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1mi2B1 ALA 72 H 0.01 0.34 -0.41 -0.55 8.40 7.79 1mi2B1 ALA 72 HA 0.01 0.20 0.67 -0.75 4.34 4.46 1mi2B1 ALA 72 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1mi2B1 ASN 73 H 0.00 0.39 -0.74 -0.55 8.53 7.64 1mi2B1 ASN 73 HA 0.00 0.05 0.13 -0.75 4.76 4.19 1mi2B1 ASN 73 HB2 0.00 -0.04 -0.29 -0.04 2.88 2.51 1mi2B1 ASN 73 HB3 0.00 0.17 -0.01 -0.04 2.79 2.90 1mi2B1 ASN 73 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 1mi2B1 ASN 73 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67