============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 0.977 -15.206 49.870 -99.200 -91.000 HIS 49 0.900 8.146 -16.073 40.798 -99.200 -91.000 PHE 50 1.000 3.720 -23.081 47.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4otaM1 PRO 1 HA -0.00 -0.09 0.19 -0.51 4.44 4.03 4otaM1 PRO 1 HB2 -0.00 -0.05 -0.17 -0.04 2.28 2.01 4otaM1 PRO 1 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 4otaM1 PRO 1 HG2 -0.00 -0.03 -0.13 -0.04 2.03 1.83 4otaM1 PRO 1 HG3 -0.00 0.01 -0.06 -0.04 2.03 1.94 4otaM1 PRO 1 HD2 -0.00 -0.01 -0.29 -0.04 3.68 3.33 4otaM1 PRO 1 HD3 -0.00 -0.02 -0.08 -0.04 3.65 3.51 4otaM1 ILE 2 H -0.00 0.17 0.09 -0.55 8.25 7.96 4otaM1 ILE 2 HA -0.01 0.30 1.08 -0.75 4.18 4.80 4otaM1 ILE 2 HB -0.00 -0.06 0.12 -0.04 1.89 1.91 4otaM1 ILE 2 HG12 -0.01 0.05 -0.04 -0.04 1.49 1.46 4otaM1 ILE 2 HG13 -0.00 -0.01 -0.45 -0.04 1.21 0.70 4otaM1 ILE 2 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 4otaM1 ILE 2 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 4otaM1 ALA 3 H -0.01 0.81 0.36 -0.55 8.40 9.01 4otaM1 ALA 3 HA -0.01 0.16 0.98 -0.75 4.34 4.72 4otaM1 ALA 3 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.34 4otaM1 GLN 4 H -0.01 0.25 0.16 -0.55 8.47 8.33 4otaM1 GLN 4 HA -0.07 0.26 1.06 -0.75 4.36 4.87 4otaM1 GLN 4 HB2 -0.04 0.02 -0.05 -0.04 2.15 2.03 4otaM1 GLN 4 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.06 4otaM1 GLN 4 HG2 -0.25 -0.05 -0.34 -0.04 2.40 1.72 4otaM1 GLN 4 HG3 -0.19 0.07 -0.11 -0.04 2.39 2.12 4otaM1 GLN 4 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.81 4otaM1 GLN 4 HE22 -0.26 -0.00 -0.15 -0.04 7.69 7.23 4otaM1 ILE 5 H -0.10 0.67 0.30 -0.55 8.25 8.57 4otaM1 ILE 5 HA -0.03 0.19 1.06 -0.75 4.18 4.64 4otaM1 ILE 5 HB -0.05 -0.05 0.06 -0.04 1.89 1.80 4otaM1 ILE 5 HG12 -0.01 0.04 -0.11 -0.04 1.49 1.36 4otaM1 ILE 5 HG13 -0.03 -0.10 -0.52 -0.04 1.21 0.52 4otaM1 ILE 5 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 4otaM1 ILE 5 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.66 4otaM1 HIS 6 H 0.06 0.21 0.15 -0.55 8.41 8.28 4otaM1 HIS 6 HA -0.06 0.33 0.94 -0.75 4.63 5.08 4otaM1 HIS 6 HB2 -0.09 -0.03 0.17 -0.04 3.26 3.28 4otaM1 HIS 6 HB3 -0.15 0.00 -0.03 -0.04 3.20 2.98 4otaM1 HIS 6 HD2 -0.04 0.03 -0.11 -0.04 6.97 6.80 4otaM1 HIS 6 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.63 4otaM1 ILE 7 H -0.04 0.52 0.27 -0.55 8.25 8.45 4otaM1 ILE 7 HA -0.09 0.18 0.87 -0.75 4.18 4.39 4otaM1 ILE 7 HB -0.04 0.01 0.06 -0.04 1.89 1.89 4otaM1 ILE 7 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 4otaM1 ILE 7 HG13 -0.03 -0.01 -0.30 -0.04 1.21 0.83 4otaM1 ILE 7 HG23 -0.03 -0.00 -0.28 -0.04 0.93 0.57 4otaM1 ILE 7 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 4otaM1 LEU 8 H -0.07 0.13 0.13 -0.55 8.37 8.02 4otaM1 LEU 8 HA -0.04 0.13 0.67 -0.75 4.35 4.35 4otaM1 LEU 8 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.67 4otaM1 LEU 8 HB3 0.00 0.14 0.03 -0.04 1.64 1.77 4otaM1 LEU 8 HG -0.09 -0.01 -0.03 -0.04 1.64 1.47 4otaM1 LEU 8 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 4otaM1 LEU 8 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 4otaM1 GLU 9 H -0.00 0.47 0.26 -0.55 8.60 8.78 4otaM1 GLU 9 HA -0.01 0.01 0.43 -0.75 4.29 3.97 4otaM1 GLU 9 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 4otaM1 GLU 9 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.96 4otaM1 GLU 9 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 4otaM1 GLU 9 HG3 -0.01 0.05 -0.25 -0.04 2.34 2.09 4otaM1 GLY 10 H -0.01 0.12 0.16 -0.55 8.43 8.16 4otaM1 GLY 10 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 4otaM1 GLY 10 HA3 -0.00 0.25 0.89 -0.51 4.01 4.64 4otaM1 ARG 11 H -0.01 0.09 0.07 -0.55 8.46 8.06 4otaM1 ARG 11 HA -0.00 0.16 0.72 -0.75 4.34 4.46 4otaM1 ARG 11 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 4otaM1 ARG 11 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.75 4otaM1 ARG 11 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 4otaM1 ARG 11 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 4otaM1 ARG 11 HD2 -0.00 0.06 -0.30 -0.04 3.22 2.94 4otaM1 ARG 11 HD3 -0.01 0.03 -0.20 -0.04 3.22 3.01 4otaM1 SER 12 H -0.00 0.09 0.19 -0.55 8.46 8.19 4otaM1 SER 12 HA -0.00 0.22 0.59 -0.75 4.49 4.54 4otaM1 SER 12 HB2 -0.00 0.01 0.19 -0.04 3.95 4.10 4otaM1 SER 12 HB3 -0.00 0.15 0.15 -0.04 3.93 4.19 4otaM1 ASP 13 H -0.00 0.22 0.18 -0.55 8.40 8.25 4otaM1 ASP 13 HA -0.01 0.13 0.40 -0.75 4.63 4.40 4otaM1 ASP 13 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.80 4otaM1 ASP 13 HB3 -0.01 0.06 0.01 -0.04 2.70 2.73 4otaM1 GLU 14 H -0.00 0.07 -0.16 -0.55 8.60 7.96 4otaM1 GLU 14 HA -0.00 0.14 0.41 -0.75 4.29 4.08 4otaM1 GLU 14 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.05 4otaM1 GLU 14 HB3 -0.00 0.07 -0.05 -0.04 1.99 1.96 4otaM1 GLU 14 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 4otaM1 GLU 14 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 4otaM1 GLN 15 H -0.01 0.06 -0.20 -0.55 8.47 7.77 4otaM1 GLN 15 HA -0.01 0.10 0.41 -0.75 4.36 4.10 4otaM1 GLN 15 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 4otaM1 GLN 15 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.03 4otaM1 GLN 15 HG2 -0.00 0.07 0.04 -0.04 2.40 2.46 4otaM1 GLN 15 HG3 -0.00 -0.09 0.08 -0.04 2.39 2.34 4otaM1 GLN 15 HE21 -0.00 0.06 0.01 -0.04 6.97 6.99 4otaM1 GLN 15 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 4otaM1 LYS 16 H -0.01 0.41 -0.26 -0.55 8.42 8.00 4otaM1 LYS 16 HA -0.01 0.04 0.46 -0.75 4.32 4.05 4otaM1 LYS 16 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 4otaM1 LYS 16 HB3 -0.02 0.00 -0.00 -0.04 1.79 1.73 4otaM1 LYS 16 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 4otaM1 LYS 16 HG3 -0.01 0.22 -0.10 -0.04 1.46 1.53 4otaM1 LYS 16 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 4otaM1 LYS 16 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.49 4otaM1 LYS 16 HE2 -0.01 0.09 -0.36 -0.04 2.99 2.67 4otaM1 LYS 16 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 4otaM1 GLU 17 H -0.01 0.41 -0.25 -0.55 8.60 8.21 4otaM1 GLU 17 HA -0.01 0.05 0.44 -0.75 4.29 4.03 4otaM1 GLU 17 HB2 -0.01 0.18 0.23 -0.04 2.09 2.45 4otaM1 GLU 17 HB3 -0.01 0.03 0.03 -0.04 1.99 2.01 4otaM1 GLU 17 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 4otaM1 GLU 17 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 4otaM1 THR 18 H -0.01 0.42 -0.23 -0.55 8.28 7.91 4otaM1 THR 18 HA -0.01 0.05 0.49 -0.75 4.39 4.17 4otaM1 THR 18 HB -0.01 0.12 0.16 -0.04 4.32 4.56 4otaM1 THR 18 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 4otaM1 LEU 19 H -0.01 0.51 -0.09 -0.55 8.37 8.23 4otaM1 LEU 19 HA -0.01 0.00 0.40 -0.75 4.35 4.00 4otaM1 LEU 19 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 4otaM1 LEU 19 HB3 -0.01 0.09 0.16 -0.04 1.64 1.84 4otaM1 LEU 19 HG -0.02 0.00 -0.26 -0.04 1.64 1.33 4otaM1 LEU 19 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 4otaM1 LEU 19 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 4otaM1 ILE 20 H -0.01 0.51 -0.26 -0.55 8.25 7.93 4otaM1 ILE 20 HA -0.01 0.00 0.31 -0.75 4.18 3.73 4otaM1 ILE 20 HB -0.01 0.12 0.13 -0.04 1.89 2.08 4otaM1 ILE 20 HG12 -0.02 -0.05 -0.06 -0.04 1.49 1.33 4otaM1 ILE 20 HG13 -0.02 0.02 0.01 -0.04 1.21 1.19 4otaM1 ILE 20 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 4otaM1 ILE 20 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 4otaM1 ARG 21 H -0.01 0.34 -0.29 -0.55 8.46 7.95 4otaM1 ARG 21 HA -0.01 0.10 0.57 -0.75 4.34 4.24 4otaM1 ARG 21 HB2 -0.01 0.10 0.15 -0.04 1.90 2.10 4otaM1 ARG 21 HB3 -0.00 0.01 0.13 -0.04 1.80 1.90 4otaM1 ARG 21 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 4otaM1 ARG 21 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 4otaM1 ARG 21 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 4otaM1 ARG 21 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 4otaM1 GLU 22 H -0.01 0.70 0.06 -0.55 8.60 8.81 4otaM1 GLU 22 HA -0.00 0.01 0.41 -0.75 4.29 3.96 4otaM1 GLU 22 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 4otaM1 GLU 22 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 4otaM1 GLU 22 HG2 -0.00 0.11 0.12 -0.04 2.34 2.53 4otaM1 GLU 22 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 4otaM1 VAL 23 H -0.01 0.62 -0.12 -0.55 8.24 8.19 4otaM1 VAL 23 HA -0.00 0.00 0.44 -0.75 4.13 3.81 4otaM1 VAL 23 HB -0.01 0.23 0.08 -0.04 2.12 2.38 4otaM1 VAL 23 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 4otaM1 VAL 23 HG23 -0.01 -0.03 0.00 -0.04 0.95 0.88 4otaM1 SER 24 H -0.01 0.38 -0.38 -0.55 8.46 7.90 4otaM1 SER 24 HA -0.01 -0.00 0.37 -0.75 4.49 4.09 4otaM1 SER 24 HB2 -0.01 0.13 0.26 -0.04 3.95 4.30 4otaM1 SER 24 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 4otaM1 GLU 25 H -0.00 0.52 -0.18 -0.55 8.60 8.39 4otaM1 GLU 25 HA -0.00 0.02 0.46 -0.75 4.29 4.01 4otaM1 GLU 25 HB2 -0.00 0.08 0.13 -0.04 2.09 2.26 4otaM1 GLU 25 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 4otaM1 GLU 25 HG2 -0.00 0.14 0.11 -0.04 2.34 2.55 4otaM1 GLU 25 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 4otaM1 ALA 26 H -0.00 0.55 -0.05 -0.55 8.40 8.35 4otaM1 ALA 26 HA -0.00 -0.02 0.39 -0.75 4.34 3.96 4otaM1 ALA 26 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 4otaM1 ILE 27 H -0.00 0.55 -0.23 -0.55 8.25 8.02 4otaM1 ILE 27 HA -0.00 0.00 0.40 -0.75 4.18 3.82 4otaM1 ILE 27 HB -0.00 0.12 0.10 -0.04 1.89 2.07 4otaM1 ILE 27 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.37 4otaM1 ILE 27 HG13 -0.00 0.08 0.03 -0.04 1.21 1.28 4otaM1 ILE 27 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 4otaM1 ILE 27 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 4otaM1 SER 28 H -0.00 0.52 -0.11 -0.55 8.46 8.33 4otaM1 SER 28 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 4otaM1 SER 28 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.92 4otaM1 SER 28 HB3 -0.00 0.09 0.25 -0.04 3.93 4.23 4otaM1 ARG 29 H -0.00 0.75 -0.11 -0.55 8.46 8.54 4otaM1 ARG 29 HA -0.00 0.00 0.45 -0.75 4.34 4.04 4otaM1 ARG 29 HB2 -0.00 0.20 0.12 -0.04 1.90 2.18 4otaM1 ARG 29 HB3 -0.00 0.00 0.08 -0.04 1.80 1.84 4otaM1 ARG 29 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 4otaM1 ARG 29 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 4otaM1 ARG 29 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 4otaM1 ARG 29 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 4otaM1 SER 30 H -0.00 0.61 0.01 -0.55 8.46 8.53 4otaM1 SER 30 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 4otaM1 SER 30 HB2 0.00 0.07 0.15 -0.04 3.95 4.14 4otaM1 SER 30 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 4otaM1 LEU 31 H -0.00 0.49 -0.16 -0.55 8.37 8.15 4otaM1 LEU 31 HA 0.00 0.15 0.83 -0.75 4.35 4.58 4otaM1 LEU 31 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.62 4otaM1 LEU 31 HB3 0.00 -0.04 0.10 -0.04 1.64 1.66 4otaM1 LEU 31 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 4otaM1 LEU 31 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 4otaM1 LEU 31 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 4otaM1 ASP 32 H -0.00 0.32 -0.36 -0.55 8.40 7.81 4otaM1 ASP 32 HA -0.00 0.06 0.36 -0.75 4.63 4.29 4otaM1 ASP 32 HB2 0.00 -0.02 -0.46 -0.04 2.71 2.19 4otaM1 ASP 32 HB3 -0.00 -0.02 0.28 -0.04 2.70 2.91 4otaM1 ALA 33 H -0.00 0.24 -0.09 -0.55 8.40 8.00 4otaM1 ALA 33 HA -0.00 0.18 0.81 -0.75 4.34 4.58 4otaM1 ALA 33 HB3 -0.00 0.00 -0.08 -0.04 1.41 1.29 4otaM1 PRO 34 HA -0.00 0.03 0.48 -0.51 4.44 4.43 4otaM1 PRO 34 HB2 -0.00 -0.08 0.01 -0.04 2.28 2.17 4otaM1 PRO 34 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 4otaM1 PRO 34 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 4otaM1 PRO 34 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 4otaM1 PRO 34 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 4otaM1 PRO 34 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 4otaM1 LEU 35 H -0.00 0.15 0.21 -0.55 8.37 8.18 4otaM1 LEU 35 HA -0.00 0.13 0.39 -0.75 4.35 4.11 4otaM1 LEU 35 HB2 -0.00 0.04 0.16 -0.04 1.64 1.79 4otaM1 LEU 35 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 4otaM1 LEU 35 HG -0.00 0.02 -0.15 -0.04 1.64 1.47 4otaM1 LEU 35 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 4otaM1 LEU 35 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 4otaM1 THR 36 H -0.00 0.03 -0.24 -0.55 8.28 7.52 4otaM1 THR 36 HA -0.00 0.10 0.39 -0.75 4.39 4.12 4otaM1 THR 36 HB -0.00 0.03 0.10 -0.04 4.32 4.41 4otaM1 THR 36 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.18 4otaM1 SER 37 H -0.00 0.55 -0.49 -0.55 8.46 7.97 4otaM1 SER 37 HA -0.00 0.09 0.68 -0.75 4.49 4.51 4otaM1 SER 37 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 4otaM1 SER 37 HB3 -0.00 -0.12 0.02 -0.04 3.93 3.79 4otaM1 VAL 38 H -0.00 0.34 -0.12 -0.55 8.24 7.91 4otaM1 VAL 38 HA -0.00 0.24 0.63 -0.75 4.13 4.24 4otaM1 VAL 38 HB -0.00 0.04 0.14 -0.04 2.12 2.25 4otaM1 VAL 38 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.73 4otaM1 VAL 38 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 4otaM1 ARG 39 H -0.01 0.59 0.37 -0.55 8.46 8.86 4otaM1 ARG 39 HA -0.01 0.13 0.94 -0.75 4.34 4.65 4otaM1 ARG 39 HB2 -0.01 0.17 0.16 -0.04 1.90 2.18 4otaM1 ARG 39 HB3 -0.01 -0.10 -0.00 -0.04 1.80 1.64 4otaM1 ARG 39 HG2 -0.01 -0.07 -0.03 -0.04 1.67 1.53 4otaM1 ARG 39 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 4otaM1 ARG 39 HD2 -0.01 0.14 -0.25 -0.04 3.22 3.07 4otaM1 ARG 39 HD3 -0.01 0.14 -0.27 -0.04 3.22 3.05 4otaM1 VAL 40 H -0.01 0.22 0.16 -0.55 8.24 8.06 4otaM1 VAL 40 HA -0.02 0.30 1.12 -0.75 4.13 4.77 4otaM1 VAL 40 HB -0.02 -0.02 0.06 -0.04 2.12 2.11 4otaM1 VAL 40 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.68 4otaM1 VAL 40 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 4otaM1 ILE 41 H -0.04 0.69 0.36 -0.55 8.25 8.71 4otaM1 ILE 41 HA -0.04 0.16 0.97 -0.75 4.18 4.51 4otaM1 ILE 41 HB -0.06 -0.02 0.17 -0.04 1.89 1.94 4otaM1 ILE 41 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.37 4otaM1 ILE 41 HG13 -0.03 -0.03 -0.39 -0.04 1.21 0.72 4otaM1 ILE 41 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 4otaM1 ILE 41 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 4otaM1 ILE 42 H -0.05 0.20 0.14 -0.55 8.25 7.99 4otaM1 ILE 42 HA -0.09 0.21 0.95 -0.75 4.18 4.50 4otaM1 ILE 42 HB -0.04 -0.02 0.10 -0.04 1.89 1.89 4otaM1 ILE 42 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.35 4otaM1 ILE 42 HG13 -0.04 -0.03 -0.21 -0.04 1.21 0.90 4otaM1 ILE 42 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 4otaM1 ILE 42 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 4otaM1 THR 43 H -0.16 0.72 0.29 -0.55 8.28 8.58 4otaM1 THR 43 HA -0.07 0.13 0.90 -0.75 4.39 4.59 4otaM1 THR 43 HB -0.56 -0.01 0.05 -0.04 4.32 3.76 4otaM1 THR 43 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 4otaM1 GLU 44 H -0.02 0.13 0.09 -0.55 8.60 8.27 4otaM1 GLU 44 HA -0.02 0.29 0.73 -0.75 4.29 4.55 4otaM1 GLU 44 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 4otaM1 GLU 44 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.81 4otaM1 GLU 44 HG2 -0.02 0.06 -0.18 -0.04 2.34 2.17 4otaM1 GLU 44 HG3 -0.02 -0.00 -0.11 -0.04 2.34 2.16 4otaM1 MET 45 H -0.01 0.53 0.36 -0.55 8.47 8.81 4otaM1 MET 45 HA 0.09 0.20 0.97 -0.75 4.52 5.03 4otaM1 MET 45 HB2 -0.01 -0.08 -0.12 -0.04 2.15 1.90 4otaM1 MET 45 HB3 0.09 0.05 -0.07 -0.04 2.03 2.06 4otaM1 MET 45 HG2 0.09 0.04 -0.22 -0.04 2.63 2.51 4otaM1 MET 45 HG3 -0.02 0.15 -0.16 -0.04 2.56 2.49 4otaM1 MET 45 HE3 -0.61 0.00 -0.42 -0.04 2.10 1.03 4otaM1 ALA 46 H 0.11 0.20 0.12 -0.55 8.40 8.28 4otaM1 ALA 46 HA -0.04 0.08 0.51 -0.75 4.34 4.14 4otaM1 ALA 46 HB3 -0.35 0.03 0.08 -0.04 1.41 1.14 4otaM1 LYS 47 H -0.02 0.20 0.20 -0.55 8.42 8.25 4otaM1 LYS 47 HA 0.07 0.11 0.38 -0.75 4.32 4.14 4otaM1 LYS 47 HB2 0.00 0.02 0.04 -0.04 1.87 1.90 4otaM1 LYS 47 HB3 0.03 0.03 0.13 -0.04 1.79 1.94 4otaM1 LYS 47 HG2 0.01 -0.04 0.18 -0.04 1.46 1.56 4otaM1 LYS 47 HG3 -0.01 0.01 0.11 -0.04 1.46 1.53 4otaM1 LYS 47 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 4otaM1 LYS 47 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 4otaM1 LYS 47 HE2 0.01 0.14 0.03 -0.04 2.99 3.13 4otaM1 LYS 47 HE3 0.00 -0.06 0.00 -0.04 2.99 2.89 4otaM1 GLY 48 H -0.07 0.07 -0.41 -0.55 8.43 7.46 4otaM1 GLY 48 HA2 0.04 0.11 0.75 -0.51 4.01 4.41 4otaM1 GLY 48 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 4otaM1 HIS 49 H 0.14 0.60 -0.37 -0.55 8.41 8.23 4otaM1 HIS 49 HA 0.05 0.21 0.82 -0.75 4.63 4.96 4otaM1 HIS 49 HB2 0.06 0.03 0.12 -0.04 3.26 3.43 4otaM1 HIS 49 HB3 0.06 0.03 0.16 -0.04 3.20 3.40 4otaM1 HIS 49 HD2 0.03 0.25 -0.20 -0.04 6.97 7.01 4otaM1 HIS 49 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 4otaM1 PHE 50 H 0.22 0.16 -0.18 -0.55 8.34 7.98 4otaM1 PHE 50 HA 0.02 0.20 0.88 -0.75 4.62 4.96 4otaM1 PHE 50 HB2 0.04 0.02 -0.17 -0.04 3.15 3.00 4otaM1 PHE 50 HB3 0.03 -0.06 0.08 -0.04 3.06 3.07 4otaM1 PHE 50 HD2 0.00 -0.02 -0.01 -0.04 7.28 7.21 4otaM1 PHE 50 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.29 4otaM1 PHE 50 HZ 0.00 0.00 -0.05 -0.04 7.32 7.23 4otaM1 GLY 51 H -0.18 0.23 0.06 -0.55 8.43 7.99 4otaM1 GLY 51 HA2 -0.22 0.28 0.72 -0.51 4.01 4.27 4otaM1 GLY 51 HA3 -0.16 -0.01 0.06 -0.51 4.01 3.40 4otaM1 ILE 52 H -0.22 0.82 0.15 -0.55 8.25 8.45 4otaM1 ILE 52 HA -0.24 0.14 0.88 -0.75 4.18 4.20 4otaM1 ILE 52 HB -0.16 0.09 0.08 -0.04 1.89 1.86 4otaM1 ILE 52 HG12 -0.31 0.03 -0.07 -0.04 1.49 1.10 4otaM1 ILE 52 HG13 -0.77 -0.10 -0.56 -0.04 1.21 -0.26 4otaM1 ILE 52 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.67 4otaM1 ILE 52 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 4otaM1 GLY 53 H -0.09 0.19 0.09 -0.55 8.43 8.07 4otaM1 GLY 53 HA2 -0.04 0.04 0.32 -0.51 4.01 3.82 4otaM1 GLY 53 HA3 -0.05 0.14 0.47 -0.51 4.01 4.06 4otaM1 GLY 54 H -0.08 0.01 -0.37 -0.55 8.43 7.45 4otaM1 GLY 54 HA2 -0.05 -0.02 0.20 -0.51 4.01 3.63 4otaM1 GLY 54 HA3 -0.04 0.17 0.54 -0.51 4.01 4.18 4otaM1 GLU 55 H -0.08 0.25 -0.44 -0.55 8.60 7.78 4otaM1 GLU 55 HA -0.04 0.16 0.90 -0.75 4.29 4.56 4otaM1 GLU 55 HB2 -0.04 0.11 -0.07 -0.04 2.09 2.05 4otaM1 GLU 55 HB3 -0.03 0.06 -0.11 -0.04 1.99 1.86 4otaM1 GLU 55 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 4otaM1 GLU 55 HG3 -0.03 0.09 -0.44 -0.04 2.34 1.92 4otaM1 LEU 56 H -0.03 0.14 0.11 -0.55 8.37 8.04 4otaM1 LEU 56 HA -0.03 0.18 0.41 -0.75 4.35 4.15 4otaM1 LEU 56 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.67 4otaM1 LEU 56 HB3 0.01 -0.05 0.14 -0.04 1.64 1.71 4otaM1 LEU 56 HG -0.00 0.03 0.09 -0.04 1.64 1.72 4otaM1 LEU 56 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 4otaM1 LEU 56 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.79 4otaM1 ALA 57 H 0.00 0.59 0.41 -0.55 8.40 8.86 4otaM1 ALA 57 HA -0.02 0.11 0.41 -0.75 4.34 4.09 4otaM1 ALA 57 HB3 0.16 0.00 0.08 -0.04 1.41 1.61 4otaM1 SER 58 H 0.04 0.20 -0.05 -0.55 8.46 8.10 4otaM1 SER 58 HA 0.03 0.14 0.45 -0.75 4.49 4.36 4otaM1 SER 58 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 4otaM1 SER 58 HB3 0.02 -0.08 -0.01 -0.04 3.93 3.82 4otaM1 LYS 59 H 0.00 0.02 -0.21 -0.55 8.42 7.68 4otaM1 LYS 59 HA 0.00 0.14 0.55 -0.75 4.32 4.26 4otaM1 LYS 59 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 4otaM1 LYS 59 HB3 -0.00 0.01 0.13 -0.04 1.79 1.88 4otaM1 LYS 59 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 4otaM1 LYS 59 HG3 -0.00 -0.08 0.07 -0.04 1.46 1.41 4otaM1 LYS 59 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 4otaM1 LYS 59 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 4otaM1 LYS 59 HE2 -0.00 0.04 0.03 -0.04 2.99 3.01 4otaM1 LYS 59 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 4otaM1 VAL 60 H 0.00 0.19 -0.84 -0.55 8.24 7.04 4otaM1 VAL 60 HA -0.00 0.16 0.86 -0.75 4.13 4.39 4otaM1 VAL 60 HB -0.02 0.05 -0.31 -0.04 2.12 1.79 4otaM1 VAL 60 HG13 -0.03 -0.04 -0.11 -0.04 0.97 0.75 4otaM1 VAL 60 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 4otaM1 ARG 61 H 0.02 0.38 0.16 -0.55 8.46 8.47 4otaM1 ARG 61 HA 0.02 0.11 0.80 -0.75 4.34 4.52 4otaM1 ARG 61 HB2 0.05 0.12 0.05 -0.04 1.90 2.08 4otaM1 ARG 61 HB3 0.04 -0.15 0.08 -0.04 1.80 1.73 4otaM1 ARG 61 HG2 0.02 0.00 -0.01 -0.04 1.67 1.63 4otaM1 ARG 61 HG3 0.03 -0.07 -0.18 -0.04 1.67 1.41 4otaM1 ARG 61 HD2 0.08 -0.06 -0.01 -0.04 3.22 3.19 4otaM1 ARG 61 HD3 0.04 -0.05 0.06 -0.04 3.22 3.23 4otaM1 ARG 62 H 0.02 0.12 0.07 -0.55 8.46 8.12 4otaM1 ARG 62 HA 0.01 0.10 0.23 -0.75 4.34 3.93 4otaM1 ARG 62 HB2 0.02 0.00 0.13 -0.04 1.90 2.00 4otaM1 ARG 62 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 4otaM1 ARG 62 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 4otaM1 ARG 62 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 4otaM1 ARG 62 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 4otaM1 ARG 62 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20