============================================================================= 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 4.751 -16.108 58.919 -99.200 -91.000 HIS 49 0.900 -2.548 -17.387 67.746 -99.200 -91.000 PHE 50 1.000 1.095 -23.919 60.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4otaR1 PRO 1 HA -0.00 -0.09 0.19 -0.51 4.44 4.03 4otaR1 PRO 1 HB2 -0.00 -0.05 -0.18 -0.04 2.28 2.01 4otaR1 PRO 1 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 4otaR1 PRO 1 HG2 -0.00 -0.03 -0.13 -0.04 2.03 1.83 4otaR1 PRO 1 HG3 -0.00 0.01 -0.06 -0.04 2.03 1.94 4otaR1 PRO 1 HD2 -0.00 -0.01 -0.28 -0.04 3.68 3.34 4otaR1 PRO 1 HD3 -0.00 -0.02 -0.08 -0.04 3.65 3.51 4otaR1 ILE 2 H -0.00 0.17 0.09 -0.55 8.25 7.95 4otaR1 ILE 2 HA -0.01 0.30 1.11 -0.75 4.18 4.83 4otaR1 ILE 2 HB -0.00 -0.06 0.12 -0.04 1.89 1.91 4otaR1 ILE 2 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 4otaR1 ILE 2 HG13 -0.00 -0.01 -0.46 -0.04 1.21 0.69 4otaR1 ILE 2 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 4otaR1 ILE 2 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 4otaR1 ALA 3 H -0.01 0.84 0.37 -0.55 8.40 9.06 4otaR1 ALA 3 HA -0.00 0.16 0.99 -0.75 4.34 4.74 4otaR1 ALA 3 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.35 4otaR1 GLN 4 H -0.01 0.25 0.16 -0.55 8.47 8.33 4otaR1 GLN 4 HA -0.06 0.26 1.07 -0.75 4.36 4.88 4otaR1 GLN 4 HB2 -0.03 0.01 -0.05 -0.04 2.15 2.04 4otaR1 GLN 4 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 4otaR1 GLN 4 HG2 -0.21 -0.06 -0.33 -0.04 2.40 1.76 4otaR1 GLN 4 HG3 -0.19 0.08 -0.12 -0.04 2.39 2.12 4otaR1 GLN 4 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 4otaR1 GLN 4 HE22 -0.27 -0.00 -0.15 -0.04 7.69 7.22 4otaR1 ILE 5 H -0.09 0.67 0.28 -0.55 8.25 8.56 4otaR1 ILE 5 HA -0.02 0.20 1.09 -0.75 4.18 4.69 4otaR1 ILE 5 HB -0.05 -0.05 0.05 -0.04 1.89 1.79 4otaR1 ILE 5 HG12 -0.01 0.04 -0.12 -0.04 1.49 1.36 4otaR1 ILE 5 HG13 -0.03 -0.10 -0.52 -0.04 1.21 0.53 4otaR1 ILE 5 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 4otaR1 ILE 5 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.66 4otaR1 HIS 6 H 0.07 0.20 0.15 -0.55 8.41 8.29 4otaR1 HIS 6 HA -0.06 0.35 0.89 -0.75 4.63 5.05 4otaR1 HIS 6 HB2 -0.09 -0.03 0.18 -0.04 3.26 3.28 4otaR1 HIS 6 HB3 -0.15 -0.00 -0.02 -0.04 3.20 2.98 4otaR1 HIS 6 HD2 -0.04 0.03 -0.11 -0.04 6.97 6.80 4otaR1 HIS 6 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.63 4otaR1 ILE 7 H -0.04 0.49 0.26 -0.55 8.25 8.41 4otaR1 ILE 7 HA -0.09 0.19 0.91 -0.75 4.18 4.44 4otaR1 ILE 7 HB -0.04 0.02 0.05 -0.04 1.89 1.89 4otaR1 ILE 7 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.31 4otaR1 ILE 7 HG13 -0.03 -0.01 -0.32 -0.04 1.21 0.81 4otaR1 ILE 7 HG23 -0.03 -0.00 -0.28 -0.04 0.93 0.58 4otaR1 ILE 7 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.69 4otaR1 LEU 8 H -0.07 0.14 0.13 -0.55 8.37 8.03 4otaR1 LEU 8 HA -0.04 0.10 0.61 -0.75 4.35 4.27 4otaR1 LEU 8 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.69 4otaR1 LEU 8 HB3 0.01 0.14 0.01 -0.04 1.64 1.75 4otaR1 LEU 8 HG -0.06 -0.02 -0.01 -0.04 1.64 1.52 4otaR1 LEU 8 HD13 0.11 0.01 -0.01 -0.04 0.93 0.99 4otaR1 LEU 8 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 4otaR1 GLU 9 H -0.00 0.48 0.27 -0.55 8.60 8.81 4otaR1 GLU 9 HA -0.01 -0.00 0.40 -0.75 4.29 3.93 4otaR1 GLU 9 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 4otaR1 GLU 9 HB3 -0.00 0.06 -0.00 -0.04 1.99 2.00 4otaR1 GLU 9 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 4otaR1 GLU 9 HG3 -0.01 0.05 -0.26 -0.04 2.34 2.08 4otaR1 GLY 10 H -0.01 0.11 0.17 -0.55 8.43 8.16 4otaR1 GLY 10 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 4otaR1 GLY 10 HA3 -0.00 0.26 0.93 -0.51 4.01 4.69 4otaR1 ARG 11 H -0.01 0.08 0.06 -0.55 8.46 8.05 4otaR1 ARG 11 HA -0.00 0.14 0.68 -0.75 4.34 4.40 4otaR1 ARG 11 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 4otaR1 ARG 11 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 4otaR1 ARG 11 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 4otaR1 ARG 11 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 4otaR1 ARG 11 HD2 -0.00 0.04 -0.27 -0.04 3.22 2.95 4otaR1 ARG 11 HD3 -0.01 0.06 -0.17 -0.04 3.22 3.06 4otaR1 SER 12 H -0.00 0.08 0.18 -0.55 8.46 8.17 4otaR1 SER 12 HA -0.00 0.22 0.60 -0.75 4.49 4.56 4otaR1 SER 12 HB2 -0.00 0.00 0.19 -0.04 3.95 4.10 4otaR1 SER 12 HB3 -0.00 0.15 0.15 -0.04 3.93 4.18 4otaR1 ASP 13 H -0.00 0.22 0.18 -0.55 8.40 8.24 4otaR1 ASP 13 HA -0.01 0.14 0.41 -0.75 4.63 4.41 4otaR1 ASP 13 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.80 4otaR1 ASP 13 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 4otaR1 GLU 14 H -0.00 0.08 -0.12 -0.55 8.60 8.01 4otaR1 GLU 14 HA -0.00 0.14 0.38 -0.75 4.29 4.05 4otaR1 GLU 14 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.05 4otaR1 GLU 14 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.96 4otaR1 GLU 14 HG2 -0.00 0.08 0.02 -0.04 2.34 2.39 4otaR1 GLU 14 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 4otaR1 GLN 15 H -0.01 0.06 -0.22 -0.55 8.47 7.76 4otaR1 GLN 15 HA -0.01 0.09 0.40 -0.75 4.36 4.10 4otaR1 GLN 15 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 4otaR1 GLN 15 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.02 4otaR1 GLN 15 HG2 -0.00 0.07 0.04 -0.04 2.40 2.46 4otaR1 GLN 15 HG3 -0.00 -0.09 0.08 -0.04 2.39 2.33 4otaR1 GLN 15 HE21 -0.00 0.06 0.01 -0.04 6.97 7.00 4otaR1 GLN 15 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 4otaR1 LYS 16 H -0.01 0.40 -0.28 -0.55 8.42 7.98 4otaR1 LYS 16 HA -0.01 0.04 0.46 -0.75 4.32 4.05 4otaR1 LYS 16 HB2 -0.01 0.10 0.06 -0.04 1.87 1.98 4otaR1 LYS 16 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.74 4otaR1 LYS 16 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.27 4otaR1 LYS 16 HG3 -0.01 0.26 -0.09 -0.04 1.46 1.57 4otaR1 LYS 16 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 4otaR1 LYS 16 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 4otaR1 LYS 16 HE2 -0.01 0.09 -0.33 -0.04 2.99 2.69 4otaR1 LYS 16 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 4otaR1 GLU 17 H -0.01 0.42 -0.24 -0.55 8.60 8.22 4otaR1 GLU 17 HA -0.01 0.05 0.44 -0.75 4.29 4.02 4otaR1 GLU 17 HB2 -0.01 0.14 0.20 -0.04 2.09 2.39 4otaR1 GLU 17 HB3 -0.01 0.03 0.02 -0.04 1.99 2.00 4otaR1 GLU 17 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 4otaR1 GLU 17 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.32 4otaR1 THR 18 H -0.01 0.40 -0.23 -0.55 8.28 7.89 4otaR1 THR 18 HA -0.01 0.05 0.49 -0.75 4.39 4.17 4otaR1 THR 18 HB -0.01 0.12 0.17 -0.04 4.32 4.56 4otaR1 THR 18 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 4otaR1 LEU 19 H -0.01 0.58 -0.04 -0.55 8.37 8.35 4otaR1 LEU 19 HA -0.01 0.01 0.41 -0.75 4.35 4.00 4otaR1 LEU 19 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 4otaR1 LEU 19 HB3 -0.01 0.10 0.16 -0.04 1.64 1.84 4otaR1 LEU 19 HG -0.02 -0.00 -0.27 -0.04 1.64 1.31 4otaR1 LEU 19 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 4otaR1 LEU 19 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 4otaR1 ILE 20 H -0.01 0.52 -0.26 -0.55 8.25 7.94 4otaR1 ILE 20 HA -0.01 -0.01 0.29 -0.75 4.18 3.69 4otaR1 ILE 20 HB -0.01 0.12 0.12 -0.04 1.89 2.08 4otaR1 ILE 20 HG12 -0.02 -0.05 -0.05 -0.04 1.49 1.32 4otaR1 ILE 20 HG13 -0.02 0.04 0.03 -0.04 1.21 1.23 4otaR1 ILE 20 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 4otaR1 ILE 20 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 4otaR1 ARG 21 H -0.01 0.34 -0.28 -0.55 8.46 7.95 4otaR1 ARG 21 HA -0.01 0.09 0.53 -0.75 4.34 4.20 4otaR1 ARG 21 HB2 -0.01 0.10 0.15 -0.04 1.90 2.10 4otaR1 ARG 21 HB3 -0.00 0.01 0.13 -0.04 1.80 1.89 4otaR1 ARG 21 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 4otaR1 ARG 21 HG3 -0.00 0.01 0.03 -0.04 1.67 1.66 4otaR1 ARG 21 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 4otaR1 ARG 21 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 4otaR1 GLU 22 H -0.01 0.74 0.05 -0.55 8.60 8.84 4otaR1 GLU 22 HA -0.00 0.01 0.40 -0.75 4.29 3.95 4otaR1 GLU 22 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 4otaR1 GLU 22 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 4otaR1 GLU 22 HG2 -0.00 0.08 0.11 -0.04 2.34 2.49 4otaR1 GLU 22 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.22 4otaR1 VAL 23 H -0.01 0.67 -0.09 -0.55 8.24 8.26 4otaR1 VAL 23 HA -0.00 0.01 0.44 -0.75 4.13 3.82 4otaR1 VAL 23 HB -0.01 0.20 0.07 -0.04 2.12 2.34 4otaR1 VAL 23 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 4otaR1 VAL 23 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 4otaR1 SER 24 H -0.01 0.41 -0.34 -0.55 8.46 7.98 4otaR1 SER 24 HA -0.01 -0.00 0.37 -0.75 4.49 4.10 4otaR1 SER 24 HB2 -0.01 0.13 0.24 -0.04 3.95 4.28 4otaR1 SER 24 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 4otaR1 GLU 25 H -0.00 0.47 -0.22 -0.55 8.60 8.30 4otaR1 GLU 25 HA -0.00 0.03 0.51 -0.75 4.29 4.07 4otaR1 GLU 25 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 4otaR1 GLU 25 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.94 4otaR1 GLU 25 HG2 -0.00 0.16 0.11 -0.04 2.34 2.56 4otaR1 GLU 25 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.23 4otaR1 ALA 26 H -0.00 0.53 -0.06 -0.55 8.40 8.32 4otaR1 ALA 26 HA -0.00 -0.02 0.38 -0.75 4.34 3.95 4otaR1 ALA 26 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 4otaR1 ILE 27 H -0.00 0.55 -0.24 -0.55 8.25 8.01 4otaR1 ILE 27 HA -0.00 0.01 0.41 -0.75 4.18 3.85 4otaR1 ILE 27 HB -0.00 0.10 0.09 -0.04 1.89 2.04 4otaR1 ILE 27 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.37 4otaR1 ILE 27 HG13 -0.00 0.08 0.01 -0.04 1.21 1.26 4otaR1 ILE 27 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 4otaR1 ILE 27 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.67 4otaR1 SER 28 H -0.00 0.49 -0.14 -0.55 8.46 8.26 4otaR1 SER 28 HA -0.00 -0.01 0.35 -0.75 4.49 4.07 4otaR1 SER 28 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 4otaR1 SER 28 HB3 -0.00 0.10 0.27 -0.04 3.93 4.26 4otaR1 ARG 29 H -0.00 0.75 -0.10 -0.55 8.46 8.56 4otaR1 ARG 29 HA -0.00 0.00 0.44 -0.75 4.34 4.02 4otaR1 ARG 29 HB2 -0.00 0.21 0.12 -0.04 1.90 2.18 4otaR1 ARG 29 HB3 -0.00 0.01 0.07 -0.04 1.80 1.84 4otaR1 ARG 29 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.59 4otaR1 ARG 29 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 4otaR1 ARG 29 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 4otaR1 ARG 29 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 4otaR1 SER 30 H -0.00 0.58 -0.02 -0.55 8.46 8.47 4otaR1 SER 30 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 4otaR1 SER 30 HB2 0.00 0.07 0.15 -0.04 3.95 4.13 4otaR1 SER 30 HB3 0.00 -0.07 0.02 -0.04 3.93 3.83 4otaR1 LEU 31 H -0.00 0.45 -0.21 -0.55 8.37 8.06 4otaR1 LEU 31 HA 0.00 0.15 0.83 -0.75 4.35 4.57 4otaR1 LEU 31 HB2 -0.00 0.04 -0.02 -0.04 1.64 1.62 4otaR1 LEU 31 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 4otaR1 LEU 31 HG 0.00 0.05 -0.02 -0.04 1.64 1.63 4otaR1 LEU 31 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 4otaR1 LEU 31 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 4otaR1 ASP 32 H -0.00 0.32 -0.33 -0.55 8.40 7.84 4otaR1 ASP 32 HA -0.00 0.05 0.36 -0.75 4.63 4.29 4otaR1 ASP 32 HB2 0.00 -0.02 -0.47 -0.04 2.71 2.18 4otaR1 ASP 32 HB3 -0.00 -0.02 0.27 -0.04 2.70 2.91 4otaR1 ALA 33 H -0.00 0.26 -0.08 -0.55 8.40 8.03 4otaR1 ALA 33 HA -0.00 0.18 0.83 -0.75 4.34 4.60 4otaR1 ALA 33 HB3 -0.00 0.00 -0.08 -0.04 1.41 1.29 4otaR1 PRO 34 HA -0.00 0.02 0.44 -0.51 4.44 4.40 4otaR1 PRO 34 HB2 -0.00 -0.09 0.00 -0.04 2.28 2.15 4otaR1 PRO 34 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 4otaR1 PRO 34 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 4otaR1 PRO 34 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 4otaR1 PRO 34 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 4otaR1 PRO 34 HD3 -0.00 0.19 0.18 -0.04 3.65 3.98 4otaR1 LEU 35 H -0.00 0.14 0.21 -0.55 8.37 8.17 4otaR1 LEU 35 HA -0.00 0.14 0.41 -0.75 4.35 4.14 4otaR1 LEU 35 HB2 -0.00 0.03 0.17 -0.04 1.64 1.80 4otaR1 LEU 35 HB3 -0.00 -0.06 0.11 -0.04 1.64 1.65 4otaR1 LEU 35 HG -0.00 0.01 -0.13 -0.04 1.64 1.48 4otaR1 LEU 35 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 4otaR1 LEU 35 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 4otaR1 THR 36 H -0.00 0.03 -0.23 -0.55 8.28 7.52 4otaR1 THR 36 HA -0.00 0.11 0.38 -0.75 4.39 4.13 4otaR1 THR 36 HB -0.00 0.03 0.11 -0.04 4.32 4.41 4otaR1 THR 36 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19 4otaR1 SER 37 H -0.00 0.53 -0.52 -0.55 8.46 7.92 4otaR1 SER 37 HA -0.00 0.10 0.71 -0.75 4.49 4.55 4otaR1 SER 37 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 4otaR1 SER 37 HB3 -0.00 -0.12 0.02 -0.04 3.93 3.78 4otaR1 VAL 38 H -0.00 0.35 -0.11 -0.55 8.24 7.93 4otaR1 VAL 38 HA -0.00 0.23 0.60 -0.75 4.13 4.21 4otaR1 VAL 38 HB -0.00 0.04 0.15 -0.04 2.12 2.26 4otaR1 VAL 38 HG13 -0.01 -0.04 -0.14 -0.04 0.97 0.75 4otaR1 VAL 38 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 4otaR1 ARG 39 H -0.01 0.58 0.38 -0.55 8.46 8.86 4otaR1 ARG 39 HA -0.01 0.13 0.94 -0.75 4.34 4.65 4otaR1 ARG 39 HB2 -0.01 0.17 0.15 -0.04 1.90 2.17 4otaR1 ARG 39 HB3 -0.01 -0.10 -0.01 -0.04 1.80 1.64 4otaR1 ARG 39 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 4otaR1 ARG 39 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 4otaR1 ARG 39 HD2 -0.01 0.13 -0.19 -0.04 3.22 3.11 4otaR1 ARG 39 HD3 -0.01 0.15 -0.31 -0.04 3.22 3.01 4otaR1 VAL 40 H -0.01 0.23 0.17 -0.55 8.24 8.07 4otaR1 VAL 40 HA -0.02 0.30 1.13 -0.75 4.13 4.78 4otaR1 VAL 40 HB -0.02 -0.02 0.06 -0.04 2.12 2.11 4otaR1 VAL 40 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 4otaR1 VAL 40 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.70 4otaR1 ILE 41 H -0.04 0.71 0.37 -0.55 8.25 8.75 4otaR1 ILE 41 HA -0.04 0.16 1.00 -0.75 4.18 4.55 4otaR1 ILE 41 HB -0.05 -0.03 0.16 -0.04 1.89 1.93 4otaR1 ILE 41 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.37 4otaR1 ILE 41 HG13 -0.02 -0.03 -0.41 -0.04 1.21 0.70 4otaR1 ILE 41 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 4otaR1 ILE 41 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.70 4otaR1 ILE 42 H -0.05 0.19 0.15 -0.55 8.25 7.99 4otaR1 ILE 42 HA -0.09 0.22 0.92 -0.75 4.18 4.48 4otaR1 ILE 42 HB -0.04 -0.02 0.10 -0.04 1.89 1.90 4otaR1 ILE 42 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.36 4otaR1 ILE 42 HG13 -0.04 -0.03 -0.20 -0.04 1.21 0.90 4otaR1 ILE 42 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 4otaR1 ILE 42 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 4otaR1 THR 43 H -0.16 0.73 0.28 -0.55 8.28 8.57 4otaR1 THR 43 HA -0.08 0.13 0.89 -0.75 4.39 4.57 4otaR1 THR 43 HB -0.60 -0.01 0.03 -0.04 4.32 3.70 4otaR1 THR 43 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 4otaR1 GLU 44 H -0.02 0.13 0.09 -0.55 8.60 8.25 4otaR1 GLU 44 HA -0.02 0.32 0.70 -0.75 4.29 4.54 4otaR1 GLU 44 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 4otaR1 GLU 44 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.84 4otaR1 GLU 44 HG2 -0.02 0.06 -0.16 -0.04 2.34 2.18 4otaR1 GLU 44 HG3 -0.02 -0.00 -0.09 -0.04 2.34 2.19 4otaR1 MET 45 H -0.01 0.52 0.36 -0.55 8.47 8.80 4otaR1 MET 45 HA 0.10 0.19 0.93 -0.75 4.52 4.97 4otaR1 MET 45 HB2 -0.01 -0.08 -0.11 -0.04 2.15 1.91 4otaR1 MET 45 HB3 0.10 0.05 -0.08 -0.04 2.03 2.06 4otaR1 MET 45 HG2 0.10 0.05 -0.21 -0.04 2.63 2.53 4otaR1 MET 45 HG3 -0.01 0.10 -0.19 -0.04 2.56 2.42 4otaR1 MET 45 HE3 -0.55 -0.02 -0.38 -0.04 2.10 1.12 4otaR1 ALA 46 H 0.10 0.18 0.12 -0.55 8.40 8.27 4otaR1 ALA 46 HA -0.04 0.08 0.53 -0.75 4.34 4.16 4otaR1 ALA 46 HB3 -0.36 0.03 0.08 -0.04 1.41 1.12 4otaR1 LYS 47 H -0.02 0.20 0.19 -0.55 8.42 8.23 4otaR1 LYS 47 HA 0.07 0.12 0.36 -0.75 4.32 4.12 4otaR1 LYS 47 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 4otaR1 LYS 47 HB3 0.03 0.04 0.11 -0.04 1.79 1.93 4otaR1 LYS 47 HG2 0.01 -0.03 0.17 -0.04 1.46 1.56 4otaR1 LYS 47 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 4otaR1 LYS 47 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 4otaR1 LYS 47 HD3 0.03 0.02 0.03 -0.04 1.68 1.71 4otaR1 LYS 47 HE2 0.01 0.14 0.03 -0.04 2.99 3.13 4otaR1 LYS 47 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 4otaR1 GLY 48 H -0.08 0.05 -0.40 -0.55 8.43 7.46 4otaR1 GLY 48 HA2 0.04 0.13 0.68 -0.51 4.01 4.35 4otaR1 GLY 48 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 4otaR1 HIS 49 H 0.14 0.54 -0.39 -0.55 8.41 8.15 4otaR1 HIS 49 HA 0.05 0.20 0.80 -0.75 4.63 4.93 4otaR1 HIS 49 HB2 0.06 0.04 0.11 -0.04 3.26 3.43 4otaR1 HIS 49 HB3 0.06 0.03 0.15 -0.04 3.20 3.40 4otaR1 HIS 49 HD2 0.03 0.26 -0.23 -0.04 6.97 6.98 4otaR1 HIS 49 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 4otaR1 PHE 50 H 0.22 0.18 -0.16 -0.55 8.34 8.03 4otaR1 PHE 50 HA 0.02 0.18 0.87 -0.75 4.62 4.95 4otaR1 PHE 50 HB2 0.04 0.01 -0.16 -0.04 3.15 3.00 4otaR1 PHE 50 HB3 0.03 -0.05 0.09 -0.04 3.06 3.09 4otaR1 PHE 50 HD2 0.00 -0.02 0.01 -0.04 7.28 7.23 4otaR1 PHE 50 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 4otaR1 PHE 50 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.24 4otaR1 GLY 51 H -0.16 0.22 0.06 -0.55 8.43 8.01 4otaR1 GLY 51 HA2 -0.23 0.28 0.71 -0.51 4.01 4.25 4otaR1 GLY 51 HA3 -0.15 -0.02 0.06 -0.51 4.01 3.38 4otaR1 ILE 52 H -0.22 0.80 0.15 -0.55 8.25 8.42 4otaR1 ILE 52 HA -0.23 0.13 0.84 -0.75 4.18 4.17 4otaR1 ILE 52 HB -0.17 0.10 0.10 -0.04 1.89 1.88 4otaR1 ILE 52 HG12 -0.27 0.02 -0.02 -0.04 1.49 1.18 4otaR1 ILE 52 HG13 -0.83 -0.06 -0.55 -0.04 1.21 -0.28 4otaR1 ILE 52 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.70 4otaR1 ILE 52 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 4otaR1 GLY 53 H -0.08 0.19 0.10 -0.55 8.43 8.08 4otaR1 GLY 53 HA2 -0.04 0.04 0.33 -0.51 4.01 3.82 4otaR1 GLY 53 HA3 -0.05 0.13 0.43 -0.51 4.01 4.01 4otaR1 GLY 54 H -0.08 0.01 -0.37 -0.55 8.43 7.44 4otaR1 GLY 54 HA2 -0.04 -0.02 0.19 -0.51 4.01 3.63 4otaR1 GLY 54 HA3 -0.04 0.16 0.50 -0.51 4.01 4.12 4otaR1 GLU 55 H -0.08 0.28 -0.40 -0.55 8.60 7.86 4otaR1 GLU 55 HA -0.04 0.15 0.92 -0.75 4.29 4.56 4otaR1 GLU 55 HB2 -0.05 0.10 -0.03 -0.04 2.09 2.08 4otaR1 GLU 55 HB3 -0.04 0.06 -0.05 -0.04 1.99 1.93 4otaR1 GLU 55 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 4otaR1 GLU 55 HG3 -0.03 0.07 -0.44 -0.04 2.34 1.91 4otaR1 LEU 56 H -0.03 0.12 0.11 -0.55 8.37 8.02 4otaR1 LEU 56 HA -0.04 0.14 0.38 -0.75 4.35 4.08 4otaR1 LEU 56 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.68 4otaR1 LEU 56 HB3 0.01 -0.04 0.12 -0.04 1.64 1.68 4otaR1 LEU 56 HG -0.00 0.01 0.08 -0.04 1.64 1.69 4otaR1 LEU 56 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 4otaR1 LEU 56 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 4otaR1 ALA 57 H -0.02 0.56 0.41 -0.55 8.40 8.81 4otaR1 ALA 57 HA -0.04 0.09 0.52 -0.75 4.34 4.16 4otaR1 ALA 57 HB3 0.12 -0.02 0.09 -0.04 1.41 1.57 4otaR1 SER 58 H 0.03 0.14 -0.16 -0.55 8.46 7.92 4otaR1 SER 58 HA 0.03 0.08 0.22 -0.75 4.49 4.06 4otaR1 SER 58 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 4otaR1 SER 58 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.87