============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 4.960 42.128 13.290 -99.200 -91.000 TYR 32 0.840 11.170 44.556 20.731 -99.200 -91.000 TYR 35 0.840 22.002 38.591 19.682 -99.200 -91.000 TYR 38 0.840 15.665 39.548 7.575 -99.200 -91.000 PHE 55 1.000 7.299 53.316 7.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e1aA1 MET 1 HA -0.02 0.04 0.29 -0.75 4.52 4.07 2e1aA1 MET 1 HB2 -0.02 -0.04 0.03 -0.04 2.15 2.09 2e1aA1 MET 1 HB3 -0.02 -0.04 -0.06 -0.04 2.03 1.87 2e1aA1 MET 1 HG2 -0.03 -0.02 -0.11 -0.04 2.63 2.43 2e1aA1 MET 1 HG3 -0.04 0.04 -0.15 -0.04 2.56 2.37 2e1aA1 MET 1 HE3 -0.02 -0.00 -0.04 -0.04 2.10 1.99 2e1aA1 VAL 2 H -0.03 0.71 0.22 -0.55 8.24 8.58 2e1aA1 VAL 2 HA -0.02 0.26 1.11 -0.75 4.13 4.72 2e1aA1 VAL 2 HB -0.03 -0.10 -0.05 -0.04 2.12 1.90 2e1aA1 VAL 2 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.71 2e1aA1 VAL 2 HG23 -0.01 0.01 -0.44 -0.04 0.95 0.47 2e1aA1 THR 3 H -0.02 0.28 0.22 -0.55 8.28 8.21 2e1aA1 THR 3 HA -0.10 0.36 1.17 -0.75 4.39 5.07 2e1aA1 THR 3 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 2e1aA1 THR 3 HG23 -0.10 0.00 -0.07 -0.04 1.22 1.01 2e1aA1 ALA 4 H -0.19 0.72 0.40 -0.55 8.40 8.79 2e1aA1 ALA 4 HA 0.05 0.15 0.89 -0.75 4.34 4.67 2e1aA1 ALA 4 HB3 -0.01 -0.01 -0.15 -0.04 1.41 1.19 2e1aA1 PHE 5 H 0.21 0.62 0.36 -0.55 8.34 8.97 2e1aA1 PHE 5 HA -0.01 0.37 1.20 -0.75 4.62 5.42 2e1aA1 PHE 5 HB2 -0.03 -0.01 0.19 -0.04 3.15 3.26 2e1aA1 PHE 5 HB3 -0.03 -0.01 -0.02 -0.04 3.06 2.96 2e1aA1 PHE 5 HD2 -0.00 0.01 -0.13 -0.04 7.28 7.11 2e1aA1 PHE 5 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.24 2e1aA1 PHE 5 HZ 0.00 0.01 -0.07 -0.04 7.32 7.22 2e1aA1 ILE 6 H 0.06 0.74 0.36 -0.55 8.25 8.87 2e1aA1 ILE 6 HA 0.03 0.25 1.09 -0.75 4.18 4.79 2e1aA1 ILE 6 HB 0.07 -0.02 0.08 -0.04 1.89 1.98 2e1aA1 ILE 6 HG12 0.07 -0.02 -0.22 -0.04 1.49 1.28 2e1aA1 ILE 6 HG13 0.04 -0.01 -0.30 -0.04 1.21 0.91 2e1aA1 ILE 6 HG23 0.05 0.00 -0.19 -0.04 0.93 0.74 2e1aA1 ILE 6 HD13 0.22 0.00 -0.15 -0.04 0.88 0.91 2e1aA1 LEU 7 H -0.13 0.68 0.38 -0.55 8.37 8.75 2e1aA1 LEU 7 HA -0.12 0.24 0.99 -0.75 4.35 4.71 2e1aA1 LEU 7 HB2 -1.08 -0.05 0.14 -0.04 1.64 0.61 2e1aA1 LEU 7 HB3 -1.03 -0.01 0.08 -0.04 1.64 0.64 2e1aA1 LEU 7 HG -0.29 0.08 0.03 -0.04 1.64 1.43 2e1aA1 LEU 7 HD13 -0.39 -0.01 -0.04 -0.04 0.93 0.45 2e1aA1 LEU 7 HD23 -0.07 -0.04 -0.23 -0.04 0.89 0.50 2e1aA1 MET 8 H 0.05 0.66 0.40 -0.55 8.47 9.03 2e1aA1 MET 8 HA 0.16 0.37 1.05 -0.75 4.52 5.36 2e1aA1 MET 8 HB2 0.06 0.04 -0.06 -0.04 2.15 2.16 2e1aA1 MET 8 HB3 0.05 0.02 -0.13 -0.04 2.03 1.93 2e1aA1 MET 8 HG2 0.04 0.06 -0.26 -0.04 2.63 2.44 2e1aA1 MET 8 HG3 0.06 -0.10 -0.10 -0.04 2.56 2.38 2e1aA1 MET 8 HE3 0.07 0.02 -0.20 -0.04 2.10 1.94 2e1aA1 VAL 9 H 0.13 0.73 0.45 -0.55 8.24 9.00 2e1aA1 VAL 9 HA 0.08 0.02 0.98 -0.75 4.13 4.46 2e1aA1 VAL 9 HB 0.05 -0.10 0.23 -0.04 2.12 2.25 2e1aA1 VAL 9 HG13 0.00 0.03 0.01 -0.04 0.97 0.97 2e1aA1 VAL 9 HG23 0.01 0.06 0.06 -0.04 0.95 1.03 2e1aA1 THR 10 H 0.03 0.17 0.21 -0.55 8.28 8.14 2e1aA1 THR 10 HA 0.02 0.28 1.12 -0.75 4.39 5.06 2e1aA1 THR 10 HB 0.01 0.08 0.02 -0.04 4.32 4.39 2e1aA1 THR 10 HG23 0.03 -0.00 -0.25 -0.04 1.22 0.96 2e1aA1 ALA 11 H 0.01 0.50 0.25 -0.55 8.40 8.62 2e1aA1 ALA 11 HA 0.00 0.05 0.48 -0.75 4.34 4.12 2e1aA1 ALA 11 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2e1aA1 ALA 12 H 0.00 0.14 0.20 -0.55 8.40 8.20 2e1aA1 ALA 12 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 2e1aA1 ALA 12 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2e1aA1 GLY 13 H -0.00 0.09 0.25 -0.55 8.43 8.21 2e1aA1 GLY 13 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 2e1aA1 GLY 13 HA3 -0.00 0.20 0.62 -0.51 4.01 4.32 2e1aA1 LYS 14 H -0.00 0.54 -0.09 -0.55 8.42 8.32 2e1aA1 LYS 14 HA -0.00 0.19 0.89 -0.75 4.32 4.65 2e1aA1 LYS 14 HB2 0.00 0.13 0.02 -0.04 1.87 1.98 2e1aA1 LYS 14 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 2e1aA1 LYS 14 HG2 -0.00 0.10 -0.32 -0.04 1.46 1.20 2e1aA1 LYS 14 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 2e1aA1 LYS 14 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 2e1aA1 LYS 14 HD3 -0.00 0.10 -0.15 -0.04 1.68 1.58 2e1aA1 LYS 14 HE2 -0.00 0.04 -0.09 -0.04 2.99 2.90 2e1aA1 LYS 14 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2e1aA1 GLU 15 H -0.00 0.08 0.04 -0.55 8.60 8.17 2e1aA1 GLU 15 HA 0.01 0.08 0.31 -0.75 4.29 3.94 2e1aA1 GLU 15 HB2 0.00 0.11 0.01 -0.04 2.09 2.16 2e1aA1 GLU 15 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2e1aA1 GLU 15 HG2 -0.01 -0.22 0.05 -0.04 2.34 2.12 2e1aA1 GLU 15 HG3 -0.03 0.12 0.03 -0.04 2.34 2.42 2e1aA1 ARG 16 H -0.01 0.11 -0.23 -0.55 8.46 7.78 2e1aA1 ARG 16 HA -0.01 0.11 0.45 -0.75 4.34 4.14 2e1aA1 ARG 16 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 2e1aA1 ARG 16 HB3 -0.01 0.06 -0.04 -0.04 1.80 1.77 2e1aA1 ARG 16 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 2e1aA1 ARG 16 HG3 -0.01 -0.06 0.00 -0.04 1.67 1.56 2e1aA1 ARG 16 HD2 -0.01 0.01 0.00 -0.04 3.22 3.19 2e1aA1 ARG 16 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 2e1aA1 GLU 17 H -0.00 0.14 -0.16 -0.55 8.60 8.03 2e1aA1 GLU 17 HA -0.00 0.08 0.43 -0.75 4.29 4.04 2e1aA1 GLU 17 HB2 -0.00 0.03 0.06 -0.04 2.09 2.13 2e1aA1 GLU 17 HB3 -0.00 0.00 0.10 -0.04 1.99 2.04 2e1aA1 GLU 17 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 2e1aA1 GLU 17 HG3 -0.00 0.21 0.15 -0.04 2.34 2.65 2e1aA1 VAL 18 H -0.00 0.55 -0.22 -0.55 8.24 8.02 2e1aA1 VAL 18 HA -0.00 0.05 0.38 -0.75 4.13 3.81 2e1aA1 VAL 18 HB 0.01 0.08 0.05 -0.04 2.12 2.22 2e1aA1 VAL 18 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 2e1aA1 VAL 18 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 2e1aA1 MET 19 H 0.00 0.53 -0.15 -0.55 8.47 8.31 2e1aA1 MET 19 HA 0.01 -0.01 0.31 -0.75 4.52 4.07 2e1aA1 MET 19 HB2 0.00 0.03 0.05 -0.04 2.15 2.19 2e1aA1 MET 19 HB3 -0.01 0.11 0.13 -0.04 2.03 2.22 2e1aA1 MET 19 HG2 -0.04 0.03 -0.26 -0.04 2.63 2.33 2e1aA1 MET 19 HG3 -0.02 -0.07 -0.10 -0.04 2.56 2.33 2e1aA1 MET 19 HE3 -0.04 0.00 -0.03 -0.04 2.10 2.00 2e1aA1 GLU 20 H -0.01 0.51 -0.18 -0.55 8.60 8.38 2e1aA1 GLU 20 HA -0.02 0.02 0.38 -0.75 4.29 3.92 2e1aA1 GLU 20 HB2 -0.01 0.10 0.09 -0.04 2.09 2.23 2e1aA1 GLU 20 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.93 2e1aA1 GLU 20 HG2 -0.01 0.31 0.07 -0.04 2.34 2.67 2e1aA1 GLU 20 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.23 2e1aA1 LYS 21 H -0.00 0.41 -0.31 -0.55 8.42 7.97 2e1aA1 LYS 21 HA 0.00 0.03 0.44 -0.75 4.32 4.04 2e1aA1 LYS 21 HB2 0.00 0.14 0.18 -0.04 1.87 2.16 2e1aA1 LYS 21 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.70 2e1aA1 LYS 21 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 2e1aA1 LYS 21 HG3 -0.00 0.13 0.07 -0.04 1.46 1.62 2e1aA1 LYS 21 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2e1aA1 LYS 21 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2e1aA1 LYS 21 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2e1aA1 LYS 21 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2e1aA1 LEU 22 H 0.01 0.50 -0.10 -0.55 8.37 8.23 2e1aA1 LEU 22 HA 0.07 0.02 0.45 -0.75 4.35 4.13 2e1aA1 LEU 22 HB2 0.03 0.06 0.09 -0.04 1.64 1.79 2e1aA1 LEU 22 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.59 2e1aA1 LEU 22 HG 0.02 0.15 -0.03 -0.04 1.64 1.74 2e1aA1 LEU 22 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.75 2e1aA1 LEU 22 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2e1aA1 LEU 23 H 0.00 0.72 -0.06 -0.55 8.37 8.48 2e1aA1 LEU 23 HA -0.02 0.03 0.28 -0.75 4.35 3.89 2e1aA1 LEU 23 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 2e1aA1 LEU 23 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.51 2e1aA1 LEU 23 HG -0.04 0.01 -0.03 -0.04 1.64 1.53 2e1aA1 LEU 23 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2e1aA1 LEU 23 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2e1aA1 ALA 24 H 0.01 0.25 -0.62 -0.55 8.40 7.49 2e1aA1 ALA 24 HA -0.00 0.03 0.46 -0.75 4.34 4.07 2e1aA1 ALA 24 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2e1aA1 MET 25 H 0.03 0.46 -0.34 -0.55 8.47 8.08 2e1aA1 MET 25 HA 0.04 0.07 0.63 -0.75 4.52 4.51 2e1aA1 MET 25 HB2 0.12 0.20 0.21 -0.04 2.15 2.64 2e1aA1 MET 25 HB3 0.17 -0.20 0.06 -0.04 2.03 2.02 2e1aA1 MET 25 HG2 0.09 -0.03 0.03 -0.04 2.63 2.67 2e1aA1 MET 25 HG3 0.07 0.22 0.09 -0.04 2.56 2.89 2e1aA1 MET 25 HE3 0.00 -0.01 -0.16 -0.04 2.10 1.89 2e1aA1 PRO 26 HA -0.03 0.17 0.42 -0.51 4.44 4.48 2e1aA1 PRO 26 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 2e1aA1 PRO 26 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 2e1aA1 PRO 26 HG2 0.00 -0.09 0.12 -0.04 2.03 2.02 2e1aA1 PRO 26 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 2e1aA1 PRO 26 HD2 0.04 0.04 0.28 -0.04 3.68 4.00 2e1aA1 PRO 26 HD3 0.01 0.22 0.26 -0.04 3.65 4.10 2e1aA1 GLU 27 H -0.07 0.05 -0.18 -0.55 8.60 7.85 2e1aA1 GLU 27 HA -0.18 0.16 0.48 -0.75 4.29 4.00 2e1aA1 GLU 27 HB2 -0.67 0.01 -0.03 -0.04 2.09 1.37 2e1aA1 GLU 27 HB3 -0.58 -0.08 0.03 -0.04 1.99 1.32 2e1aA1 GLU 27 HG2 -0.19 -0.05 -0.01 -0.04 2.34 2.04 2e1aA1 GLU 27 HG3 -0.12 0.02 0.04 -0.04 2.34 2.24 2e1aA1 VAL 28 H -0.11 0.36 -0.45 -0.55 8.24 7.50 2e1aA1 VAL 28 HA -0.17 0.06 0.80 -0.75 4.13 4.06 2e1aA1 VAL 28 HB -0.02 0.33 0.10 -0.04 2.12 2.49 2e1aA1 VAL 28 HG13 -0.03 -0.05 -0.30 -0.04 0.97 0.54 2e1aA1 VAL 28 HG23 0.03 -0.09 -0.09 -0.04 0.95 0.76 2e1aA1 LYS 29 H -0.13 0.54 0.45 -0.55 8.42 8.73 2e1aA1 LYS 29 HA -0.06 0.19 0.76 -0.75 4.32 4.46 2e1aA1 LYS 29 HB2 -0.11 -0.06 0.05 -0.04 1.87 1.71 2e1aA1 LYS 29 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 2e1aA1 LYS 29 HG2 -0.14 0.05 -0.02 -0.04 1.46 1.32 2e1aA1 LYS 29 HG3 -0.09 -0.08 -0.06 -0.04 1.46 1.18 2e1aA1 LYS 29 HD2 -0.06 -0.07 -0.03 -0.04 1.69 1.49 2e1aA1 LYS 29 HD3 -0.08 0.16 -0.42 -0.04 1.68 1.30 2e1aA1 LYS 29 HE2 -0.11 0.05 0.01 -0.04 2.99 2.89 2e1aA1 LYS 29 HE3 -0.08 -0.12 -0.03 -0.04 2.99 2.73 2e1aA1 GLU 30 H -0.07 0.28 0.32 -0.55 8.60 8.58 2e1aA1 GLU 30 HA -0.07 0.21 0.70 -0.75 4.29 4.37 2e1aA1 GLU 30 HB2 0.11 -0.10 -0.02 -0.04 2.09 2.03 2e1aA1 GLU 30 HB3 0.12 0.00 0.06 -0.04 1.99 2.13 2e1aA1 GLU 30 HG2 0.04 0.18 -0.11 -0.04 2.34 2.40 2e1aA1 GLU 30 HG3 0.00 -0.11 -0.47 -0.04 2.34 1.71 2e1aA1 ALA 31 H -0.25 0.31 0.16 -0.55 8.40 8.08 2e1aA1 ALA 31 HA 0.05 0.28 0.87 -0.75 4.34 4.79 2e1aA1 ALA 31 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.30 2e1aA1 TYR 32 H 0.17 0.57 0.35 -0.55 8.29 8.82 2e1aA1 TYR 32 HA 0.01 0.15 0.91 -0.75 4.56 4.88 2e1aA1 TYR 32 HB2 0.04 -0.05 0.01 -0.04 3.06 3.02 2e1aA1 TYR 32 HB3 0.02 0.13 -0.07 -0.04 2.98 3.02 2e1aA1 TYR 32 HD2 0.04 -0.01 -0.09 -0.04 7.15 7.04 2e1aA1 TYR 32 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 2e1aA1 VAL 33 H 0.09 0.14 0.18 -0.55 8.24 8.11 2e1aA1 VAL 33 HA 0.03 0.28 0.85 -0.75 4.13 4.54 2e1aA1 VAL 33 HB -0.00 -0.03 0.17 -0.04 2.12 2.21 2e1aA1 VAL 33 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 2e1aA1 VAL 33 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 2e1aA1 VAL 34 H 0.02 0.58 0.10 -0.55 8.24 8.39 2e1aA1 VAL 34 HA -0.01 0.16 0.93 -0.75 4.13 4.45 2e1aA1 VAL 34 HB 0.07 0.05 -0.02 -0.04 2.12 2.18 2e1aA1 VAL 34 HG13 0.05 -0.01 -0.32 -0.04 0.97 0.65 2e1aA1 VAL 34 HG23 0.09 0.04 -0.48 -0.04 0.95 0.56 2e1aA1 TYR 35 H 0.17 0.10 0.14 -0.55 8.29 8.15 2e1aA1 TYR 35 HA 0.03 0.12 0.72 -0.75 4.56 4.68 2e1aA1 TYR 35 HB2 0.02 -0.02 0.13 -0.04 3.06 3.14 2e1aA1 TYR 35 HB3 0.01 -0.00 0.01 -0.04 2.98 2.96 2e1aA1 TYR 35 HD2 0.01 -0.00 0.04 -0.04 7.15 7.16 2e1aA1 TYR 35 HE2 0.02 0.00 -0.00 -0.04 6.85 6.82 2e1aA1 GLY 36 H 0.14 0.16 0.18 -0.55 8.43 8.36 2e1aA1 GLY 36 HA2 0.06 -0.00 0.29 -0.51 4.01 3.85 2e1aA1 GLY 36 HA3 0.08 0.17 0.93 -0.51 4.01 4.68 2e1aA1 GLU 37 H -0.02 0.12 0.13 -0.55 8.60 8.28 2e1aA1 GLU 37 HA -0.11 0.07 0.38 -0.75 4.29 3.88 2e1aA1 GLU 37 HB2 -0.14 -0.01 0.11 -0.04 2.09 2.01 2e1aA1 GLU 37 HB3 -0.32 -0.02 0.05 -0.04 1.99 1.66 2e1aA1 GLU 37 HG2 -0.65 0.00 -0.19 -0.04 2.34 1.47 2e1aA1 GLU 37 HG3 -0.22 0.01 0.08 -0.04 2.34 2.17 2e1aA1 TYR 38 H 0.07 0.02 -0.43 -0.55 8.29 7.40 2e1aA1 TYR 38 HA 0.02 0.15 0.71 -0.75 4.56 4.68 2e1aA1 TYR 38 HB2 0.03 -0.01 -0.11 -0.04 3.06 2.93 2e1aA1 TYR 38 HB3 0.03 0.02 -0.03 -0.04 2.98 2.97 2e1aA1 TYR 38 HD2 0.02 -0.02 -0.24 -0.04 7.15 6.87 2e1aA1 TYR 38 HE2 0.02 0.02 -0.18 -0.04 6.85 6.67 2e1aA1 ASP 39 H 0.16 0.56 0.39 -0.55 8.40 8.96 2e1aA1 ASP 39 HA 0.04 0.38 1.01 -0.75 4.63 5.30 2e1aA1 ASP 39 HB2 0.05 -0.01 0.18 -0.04 2.71 2.89 2e1aA1 ASP 39 HB3 0.01 -0.09 0.17 -0.04 2.70 2.76 2e1aA1 LEU 40 H 0.11 0.40 0.37 -0.55 8.37 8.71 2e1aA1 LEU 40 HA 0.07 0.37 1.11 -0.75 4.35 5.14 2e1aA1 LEU 40 HB2 0.06 -0.06 0.03 -0.04 1.64 1.62 2e1aA1 LEU 40 HB3 0.06 0.05 -0.04 -0.04 1.64 1.67 2e1aA1 LEU 40 HG 0.03 -0.12 -0.28 -0.04 1.64 1.23 2e1aA1 LEU 40 HD13 0.03 0.01 -0.13 -0.04 0.93 0.79 2e1aA1 LEU 40 HD23 0.03 0.05 -0.08 -0.04 0.89 0.84 2e1aA1 ILE 41 H 0.11 0.61 0.34 -0.55 8.25 8.76 2e1aA1 ILE 41 HA 0.06 0.23 0.97 -0.75 4.18 4.69 2e1aA1 ILE 41 HB 0.06 -0.01 -0.06 -0.04 1.89 1.84 2e1aA1 ILE 41 HG12 0.28 -0.02 -0.29 -0.04 1.49 1.42 2e1aA1 ILE 41 HG13 0.17 0.03 -0.07 -0.04 1.21 1.30 2e1aA1 ILE 41 HG23 0.16 0.01 -0.02 -0.04 0.93 1.04 2e1aA1 ILE 41 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.74 2e1aA1 VAL 42 H 0.09 0.58 0.30 -0.55 8.24 8.67 2e1aA1 VAL 42 HA 0.06 0.29 1.10 -0.75 4.13 4.83 2e1aA1 VAL 42 HB 0.06 -0.07 0.09 -0.04 2.12 2.16 2e1aA1 VAL 42 HG13 0.02 0.04 -0.11 -0.04 0.97 0.88 2e1aA1 VAL 42 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.75 2e1aA1 LYS 43 H -0.06 0.61 0.34 -0.55 8.42 8.75 2e1aA1 LYS 43 HA -0.60 0.26 1.17 -0.75 4.32 4.39 2e1aA1 LYS 43 HB2 -0.41 -0.03 0.00 -0.04 1.87 1.39 2e1aA1 LYS 43 HB3 -0.18 -0.10 0.21 -0.04 1.79 1.67 2e1aA1 LYS 43 HG2 -0.41 0.06 -0.16 -0.04 1.46 0.90 2e1aA1 LYS 43 HG3 -1.31 0.01 0.00 -0.04 1.46 0.12 2e1aA1 LYS 43 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 2e1aA1 LYS 43 HD3 -0.10 -0.02 -0.07 -0.04 1.68 1.45 2e1aA1 LYS 43 HE2 -0.13 0.03 -0.09 -0.04 2.99 2.75 2e1aA1 LYS 43 HE3 -0.10 -0.01 -0.06 -0.04 2.99 2.78 2e1aA1 VAL 44 H -0.32 0.74 0.44 -0.55 8.24 8.55 2e1aA1 VAL 44 HA -0.25 0.40 1.19 -0.75 4.13 4.72 2e1aA1 VAL 44 HB -0.49 0.03 -0.03 -0.04 2.12 1.59 2e1aA1 VAL 44 HG13 -0.27 -0.01 -0.31 -0.04 0.97 0.34 2e1aA1 VAL 44 HG23 -0.17 -0.00 -0.16 -0.04 0.95 0.57 2e1aA1 GLU 45 H -0.22 0.62 0.34 -0.55 8.60 8.79 2e1aA1 GLU 45 HA -0.12 0.40 1.08 -0.75 4.29 4.89 2e1aA1 GLU 45 HB2 -0.11 0.03 0.11 -0.04 2.09 2.09 2e1aA1 GLU 45 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.88 2e1aA1 GLU 45 HG2 -0.12 0.02 0.03 -0.04 2.34 2.23 2e1aA1 GLU 45 HG3 -0.15 -0.09 -0.45 -0.04 2.34 1.61 2e1aA1 THR 46 H -0.08 0.63 0.31 -0.55 8.28 8.59 2e1aA1 THR 46 HA -0.08 0.20 0.87 -0.75 4.39 4.63 2e1aA1 THR 46 HB -0.04 -0.16 0.01 -0.04 4.32 4.09 2e1aA1 THR 46 HG23 -0.14 0.02 -0.33 -0.04 1.22 0.73 2e1aA1 ASP 47 H -0.03 0.15 0.15 -0.55 8.40 8.13 2e1aA1 ASP 47 HA -0.02 0.14 0.43 -0.75 4.63 4.42 2e1aA1 ASP 47 HB2 -0.01 -0.10 0.12 -0.04 2.71 2.68 2e1aA1 ASP 47 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 2e1aA1 THR 48 H -0.01 0.02 -0.08 -0.55 8.28 7.66 2e1aA1 THR 48 HA -0.01 0.42 0.92 -0.75 4.39 4.97 2e1aA1 THR 48 HB 0.00 -0.06 0.14 -0.04 4.32 4.36 2e1aA1 THR 48 HG23 -0.00 0.06 -0.19 -0.04 1.22 1.04 2e1aA1 LEU 49 H 0.00 0.28 0.15 -0.55 8.37 8.25 2e1aA1 LEU 49 HA 0.00 0.14 0.42 -0.75 4.35 4.16 2e1aA1 LEU 49 HB2 0.00 0.11 0.12 -0.04 1.64 1.84 2e1aA1 LEU 49 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 2e1aA1 LEU 49 HG 0.01 -0.03 -0.10 -0.04 1.64 1.48 2e1aA1 LEU 49 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2e1aA1 LEU 49 HD23 0.01 0.03 -0.00 -0.04 0.89 0.88 2e1aA1 LYS 50 H 0.01 0.13 -0.09 -0.55 8.42 7.91 2e1aA1 LYS 50 HA 0.01 0.12 0.38 -0.75 4.32 4.08 2e1aA1 LYS 50 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 2e1aA1 LYS 50 HB3 0.01 -0.02 0.01 -0.04 1.79 1.74 2e1aA1 LYS 50 HG2 0.01 -0.00 -0.23 -0.04 1.46 1.20 2e1aA1 LYS 50 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 2e1aA1 LYS 50 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2e1aA1 LYS 50 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 2e1aA1 LYS 50 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 2e1aA1 LYS 50 HE3 0.01 0.00 -0.05 -0.04 2.99 2.90 2e1aA1 ASP 51 H 0.01 0.07 -0.46 -0.55 8.40 7.48 2e1aA1 ASP 51 HA 0.03 0.12 0.44 -0.75 4.63 4.47 2e1aA1 ASP 51 HB2 -0.00 0.06 0.07 -0.04 2.71 2.79 2e1aA1 ASP 51 HB3 0.01 0.07 0.02 -0.04 2.70 2.75 2e1aA1 LEU 52 H 0.02 0.29 -0.30 -0.55 8.37 7.83 2e1aA1 LEU 52 HA 0.06 0.06 0.38 -0.75 4.35 4.10 2e1aA1 LEU 52 HB2 -0.00 0.02 0.02 -0.04 1.64 1.64 2e1aA1 LEU 52 HB3 0.02 0.15 0.16 -0.04 1.64 1.93 2e1aA1 LEU 52 HG 0.06 -0.01 -0.24 -0.04 1.64 1.40 2e1aA1 LEU 52 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 2e1aA1 LEU 52 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2e1aA1 ASP 53 H 0.04 0.66 -0.06 -0.55 8.40 8.49 2e1aA1 ASP 53 HA 0.04 0.02 0.33 -0.75 4.63 4.26 2e1aA1 ASP 53 HB2 0.02 0.17 0.19 -0.04 2.71 3.05 2e1aA1 ASP 53 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 2e1aA1 GLN 54 H 0.05 0.46 -0.26 -0.55 8.47 8.17 2e1aA1 GLN 54 HA 0.02 0.00 0.43 -0.75 4.36 4.06 2e1aA1 GLN 54 HB2 0.05 0.08 0.05 -0.04 2.15 2.29 2e1aA1 GLN 54 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 2e1aA1 GLN 54 HG2 0.02 -0.04 0.01 -0.04 2.40 2.34 2e1aA1 GLN 54 HG3 0.03 0.34 0.15 -0.04 2.39 2.87 2e1aA1 GLN 54 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2e1aA1 GLN 54 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2e1aA1 PHE 55 H 0.18 0.43 -0.36 -0.55 8.34 8.03 2e1aA1 PHE 55 HA -0.01 0.06 0.47 -0.75 4.62 4.38 2e1aA1 PHE 55 HB2 -0.02 0.05 0.09 -0.04 3.15 3.23 2e1aA1 PHE 55 HB3 -0.01 0.12 0.13 -0.04 3.06 3.25 2e1aA1 PHE 55 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.14 2e1aA1 PHE 55 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 2e1aA1 PHE 55 HZ -0.02 0.05 -0.09 -0.04 7.32 7.22 2e1aA1 ILE 56 H 0.09 0.53 -0.16 -0.55 8.25 8.16 2e1aA1 ILE 56 HA -0.13 -0.02 0.40 -0.75 4.18 3.68 2e1aA1 ILE 56 HB 0.02 0.17 0.14 -0.04 1.89 2.18 2e1aA1 ILE 56 HG12 0.13 0.23 0.02 -0.04 1.49 1.82 2e1aA1 ILE 56 HG13 0.06 -0.04 -0.06 -0.04 1.21 1.12 2e1aA1 ILE 56 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2e1aA1 ILE 56 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.81 2e1aA1 THR 57 H -0.02 0.47 -0.04 -0.55 8.28 8.15 2e1aA1 THR 57 HA -0.04 0.10 0.51 -0.75 4.39 4.21 2e1aA1 THR 57 HB -0.02 0.01 -0.02 -0.04 4.32 4.25 2e1aA1 THR 57 HG23 -0.00 0.05 0.00 -0.04 1.22 1.23 2e1aA1 GLU 58 H -0.05 0.50 -0.04 -0.55 8.60 8.46 2e1aA1 GLU 58 HA -0.04 0.13 0.55 -0.75 4.29 4.18 2e1aA1 GLU 58 HB2 -0.02 0.14 0.06 -0.04 2.09 2.23 2e1aA1 GLU 58 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.98 2e1aA1 GLU 58 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.31 2e1aA1 GLU 58 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.27 2e1aA1 LYS 59 H -0.21 0.17 -0.45 -0.55 8.42 7.38 2e1aA1 LYS 59 HA -0.14 0.24 1.04 -0.75 4.32 4.71 2e1aA1 LYS 59 HB2 -0.77 0.23 0.22 -0.04 1.87 1.51 2e1aA1 LYS 59 HB3 -0.38 -0.04 0.00 -0.04 1.79 1.33 2e1aA1 LYS 59 HG2 -0.07 0.08 -0.10 -0.04 1.46 1.33 2e1aA1 LYS 59 HG3 -0.08 -0.05 -0.27 -0.04 1.46 1.02 2e1aA1 LYS 59 HD2 0.27 -0.06 -0.00 -0.04 1.69 1.86 2e1aA1 LYS 59 HD3 0.08 0.02 -0.01 -0.04 1.68 1.72 2e1aA1 LYS 59 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 2e1aA1 LYS 59 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.96 2e1aA1 ILE 60 H -0.48 0.45 0.18 -0.55 8.25 7.85 2e1aA1 ILE 60 HA -0.18 0.02 0.33 -0.75 4.18 3.60 2e1aA1 ILE 60 HB -0.16 0.12 0.23 -0.04 1.89 2.03 2e1aA1 ILE 60 HG12 -0.79 0.10 -0.00 -0.04 1.49 0.75 2e1aA1 ILE 60 HG13 -0.11 -0.06 -0.07 -0.04 1.21 0.94 2e1aA1 ILE 60 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 2e1aA1 ILE 60 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.63 2e1aA1 ARG 61 H -0.10 0.65 0.01 -0.55 8.46 8.47 2e1aA1 ARG 61 HA -0.04 0.12 0.44 -0.75 4.34 4.10 2e1aA1 ARG 61 HB2 -0.04 0.09 0.14 -0.04 1.90 2.05 2e1aA1 ARG 61 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.83 2e1aA1 ARG 61 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.57 2e1aA1 ARG 61 HG3 -0.04 -0.00 -0.03 -0.04 1.67 1.56 2e1aA1 ARG 61 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.02 2e1aA1 ARG 61 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2e1aA1 LYS 62 H -0.08 0.30 -0.85 -0.55 8.42 7.23 2e1aA1 LYS 62 HA -0.03 0.15 0.79 -0.75 4.32 4.47 2e1aA1 LYS 62 HB2 -0.06 0.14 -0.14 -0.04 1.87 1.77 2e1aA1 LYS 62 HB3 -0.03 -0.09 0.07 -0.04 1.79 1.70 2e1aA1 LYS 62 HG2 -0.03 -0.00 -0.12 -0.04 1.46 1.27 2e1aA1 LYS 62 HG3 -0.05 0.16 -0.22 -0.04 1.46 1.31 2e1aA1 LYS 62 HD2 -0.03 0.14 0.02 -0.04 1.69 1.78 2e1aA1 LYS 62 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.55 2e1aA1 LYS 62 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2e1aA1 LYS 62 HE3 -0.03 0.07 -0.04 -0.04 2.99 2.95 2e1aA1 MET 63 H -0.05 0.43 -0.14 -0.55 8.47 8.17 2e1aA1 MET 63 HA -0.03 0.13 0.76 -0.75 4.52 4.63 2e1aA1 MET 63 HB2 -0.04 0.19 0.26 -0.04 2.15 2.51 2e1aA1 MET 63 HB3 -0.02 -0.20 0.06 -0.04 2.03 1.82 2e1aA1 MET 63 HG2 -0.04 -0.02 -0.02 -0.04 2.63 2.51 2e1aA1 MET 63 HG3 -0.07 0.27 -0.02 -0.04 2.56 2.71 2e1aA1 MET 63 HE3 -0.12 0.03 -0.27 -0.04 2.10 1.69 2e1aA1 PRO 64 HA -0.01 0.17 0.34 -0.51 4.44 4.42 2e1aA1 PRO 64 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.21 2e1aA1 PRO 64 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2e1aA1 PRO 64 HG2 -0.01 -0.06 0.05 -0.04 2.03 1.97 2e1aA1 PRO 64 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2e1aA1 PRO 64 HD2 -0.02 0.04 0.31 -0.04 3.68 3.98 2e1aA1 PRO 64 HD3 -0.02 0.34 0.19 -0.04 3.65 4.12 2e1aA1 GLU 65 H -0.01 0.07 -0.39 -0.55 8.60 7.72 2e1aA1 GLU 65 HA -0.00 0.08 0.47 -0.75 4.29 4.08 2e1aA1 GLU 65 HB2 -0.00 0.03 -0.07 -0.04 2.09 2.00 2e1aA1 GLU 65 HB3 -0.00 -0.10 0.08 -0.04 1.99 1.93 2e1aA1 GLU 65 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2e1aA1 GLU 65 HG3 -0.00 0.00 -0.06 -0.04 2.34 2.24 2e1aA1 ILE 66 H -0.01 0.55 -0.24 -0.55 8.25 8.00 2e1aA1 ILE 66 HA 0.01 0.03 0.87 -0.75 4.18 4.34 2e1aA1 ILE 66 HB -0.01 0.26 0.13 -0.04 1.89 2.22 2e1aA1 ILE 66 HG12 0.01 -0.06 -0.12 -0.04 1.49 1.28 2e1aA1 ILE 66 HG13 -0.01 -0.11 -0.11 -0.04 1.21 0.94 2e1aA1 ILE 66 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.65 2e1aA1 ILE 66 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.80 2e1aA1 GLN 67 H 0.02 0.57 0.32 -0.55 8.47 8.83 2e1aA1 GLN 67 HA 0.01 0.26 0.88 -0.75 4.36 4.76 2e1aA1 GLN 67 HB2 0.02 -0.04 -0.06 -0.04 2.15 2.02 2e1aA1 GLN 67 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.91 2e1aA1 GLN 67 HG2 0.00 0.09 -0.16 -0.04 2.40 2.30 2e1aA1 GLN 67 HG3 0.01 0.01 -0.31 -0.04 2.39 2.05 2e1aA1 GLN 67 HE21 0.00 -0.06 -0.04 -0.04 6.97 6.83 2e1aA1 GLN 67 HE22 0.00 0.05 -0.06 -0.04 7.69 7.64 2e1aA1 MET 68 H 0.05 0.24 0.27 -0.55 8.47 8.48 2e1aA1 MET 68 HA 0.04 0.18 0.78 -0.75 4.52 4.77 2e1aA1 MET 68 HB2 0.03 0.09 -0.16 -0.04 2.15 2.08 2e1aA1 MET 68 HB3 0.06 -0.10 0.05 -0.04 2.03 2.00 2e1aA1 MET 68 HG2 0.13 0.05 -0.25 -0.04 2.63 2.52 2e1aA1 MET 68 HG3 0.06 0.04 0.08 -0.04 2.56 2.69 2e1aA1 MET 68 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2e1aA1 THR 69 H 0.06 0.24 0.19 -0.55 8.28 8.23 2e1aA1 THR 69 HA 0.09 0.41 1.22 -0.75 4.39 5.36 2e1aA1 THR 69 HB 0.03 -0.03 -0.02 -0.04 4.32 4.26 2e1aA1 THR 69 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.93 2e1aA1 SER 70 H -0.03 0.52 0.28 -0.55 8.46 8.69 2e1aA1 SER 70 HA 0.03 0.11 0.74 -0.75 4.49 4.62 2e1aA1 SER 70 HB2 0.13 0.06 -0.08 -0.04 3.95 4.02 2e1aA1 SER 70 HB3 -0.20 -0.05 0.12 -0.04 3.93 3.75 2e1aA1 THR 71 H 0.02 0.20 0.14 -0.55 8.28 8.09 2e1aA1 THR 71 HA 0.03 0.31 1.12 -0.75 4.39 5.09 2e1aA1 THR 71 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 2e1aA1 THR 71 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.95 2e1aA1 MET 72 H 0.07 0.72 0.33 -0.55 8.47 9.04 2e1aA1 MET 72 HA 0.03 0.14 0.92 -0.75 4.52 4.86 2e1aA1 MET 72 HB2 0.06 -0.01 0.20 -0.04 2.15 2.36 2e1aA1 MET 72 HB3 0.03 0.04 0.01 -0.04 2.03 2.07 2e1aA1 MET 72 HG2 0.01 0.04 -0.07 -0.04 2.63 2.57 2e1aA1 MET 72 HG3 -0.00 -0.06 -0.42 -0.04 2.56 2.04 2e1aA1 MET 72 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.94 2e1aA1 ILE 73 H 0.04 0.17 0.10 -0.55 8.25 8.01 2e1aA1 ILE 73 HA 0.05 0.07 0.82 -0.75 4.18 4.35 2e1aA1 ILE 73 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 2e1aA1 ILE 73 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 2e1aA1 ILE 73 HG13 0.03 -0.08 -0.12 -0.04 1.21 1.00 2e1aA1 ILE 73 HG23 0.01 0.08 -0.03 -0.04 0.93 0.95 2e1aA1 ILE 73 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 2e1aA1 ALA 74 H 0.06 0.71 0.47 -0.55 8.40 9.10 2e1aA1 ALA 74 HA 0.07 -0.01 0.46 -0.75 4.34 4.11 2e1aA1 ALA 74 HB3 0.08 -0.01 0.11 -0.04 1.41 1.54 2e1aA1 ILE 75 H 0.03 0.18 0.11 -0.55 8.25 8.02 2e1aA1 ILE 75 HA 0.02 0.26 0.67 -0.75 4.18 4.37 2e1aA1 ILE 75 HB 0.01 -0.01 0.07 -0.04 1.89 1.93 2e1aA1 ILE 75 HG12 0.02 0.02 0.06 -0.04 1.49 1.55 2e1aA1 ILE 75 HG13 0.01 -0.02 0.08 -0.04 1.21 1.24 2e1aA1 ILE 75 HG23 0.02 0.06 -0.22 -0.04 0.93 0.75 2e1aA1 ILE 75 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86