============================================================================= 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. HIS 17 0.900 29.612 21.675 22.064 -99.200 -91.000 HIS 29 0.900 33.666 7.468 12.330 -99.200 -91.000 PHE 30 1.000 37.327 10.042 13.329 -99.200 -91.000 PHE 37 1.000 42.299 14.721 21.149 -99.200 -91.000 TYR 66 0.840 48.759 26.329 27.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2iA1 ALA 2 HA 0.00 -0.05 0.15 -0.75 4.34 3.68 1x2iA1 ALA 2 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1x2iA1 LEU 3 H 0.00 0.07 0.06 -0.55 8.37 7.96 1x2iA1 LEU 3 HA 0.00 -0.00 0.43 -0.75 4.35 4.03 1x2iA1 LEU 3 HB2 0.00 -0.00 0.11 -0.04 1.64 1.71 1x2iA1 LEU 3 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1x2iA1 LEU 3 HG 0.00 0.01 0.03 -0.04 1.64 1.63 1x2iA1 LEU 3 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1x2iA1 LEU 3 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 1x2iA1 THR 4 H 0.00 0.05 0.23 -0.55 8.28 8.01 1x2iA1 THR 4 HA 0.00 0.22 0.58 -0.75 4.39 4.44 1x2iA1 THR 4 HB 0.01 -0.03 0.17 -0.04 4.32 4.42 1x2iA1 THR 4 HG23 0.00 0.06 0.08 -0.04 1.22 1.33 1x2iA1 LEU 5 H 0.00 0.22 0.17 -0.55 8.37 8.21 1x2iA1 LEU 5 HA 0.00 0.13 0.38 -0.75 4.35 4.12 1x2iA1 LEU 5 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 1x2iA1 LEU 5 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 1x2iA1 LEU 5 HG 0.01 -0.02 -0.23 -0.04 1.64 1.37 1x2iA1 LEU 5 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 1x2iA1 LEU 5 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1x2iA1 ALA 6 H 0.01 0.12 -0.09 -0.55 8.40 7.90 1x2iA1 ALA 6 HA 0.02 0.10 0.37 -0.75 4.34 4.08 1x2iA1 ALA 6 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 1x2iA1 GLU 7 H 0.01 0.05 -0.35 -0.55 8.60 7.77 1x2iA1 GLU 7 HA 0.02 0.08 0.43 -0.75 4.29 4.06 1x2iA1 GLU 7 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 1x2iA1 GLU 7 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1x2iA1 GLU 7 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1x2iA1 GLU 7 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 1x2iA1 ARG 8 H 0.01 0.55 -0.17 -0.55 8.46 8.30 1x2iA1 ARG 8 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1x2iA1 ARG 8 HB2 0.00 0.03 0.01 -0.04 1.90 1.90 1x2iA1 ARG 8 HB3 0.00 0.08 0.10 -0.04 1.80 1.94 1x2iA1 ARG 8 HG2 -0.01 -0.01 -0.15 -0.04 1.67 1.46 1x2iA1 ARG 8 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 1x2iA1 ARG 8 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1x2iA1 ARG 8 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1x2iA1 GLN 9 H 0.02 0.59 -0.12 -0.55 8.47 8.42 1x2iA1 GLN 9 HA 0.03 0.00 0.42 -0.75 4.36 4.06 1x2iA1 GLN 9 HB2 0.03 0.10 0.15 -0.04 2.15 2.40 1x2iA1 GLN 9 HB3 0.05 -0.04 -0.02 -0.04 2.02 1.97 1x2iA1 GLN 9 HG2 0.03 -0.09 0.04 -0.04 2.40 2.33 1x2iA1 GLN 9 HG3 0.02 0.14 0.05 -0.04 2.39 2.56 1x2iA1 GLN 9 HE21 0.03 0.06 -0.01 -0.04 6.97 7.00 1x2iA1 GLN 9 HE22 0.03 -0.10 0.03 -0.04 7.69 7.61 1x2iA1 ARG 10 H 0.03 0.51 -0.19 -0.55 8.46 8.26 1x2iA1 ARG 10 HA 0.05 0.02 0.36 -0.75 4.34 4.01 1x2iA1 ARG 10 HB2 0.03 0.11 0.16 -0.04 1.90 2.16 1x2iA1 ARG 10 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.71 1x2iA1 ARG 10 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.56 1x2iA1 ARG 10 HG3 0.03 0.21 0.06 -0.04 1.67 1.93 1x2iA1 ARG 10 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1x2iA1 ARG 10 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1x2iA1 LEU 11 H 0.03 0.56 -0.12 -0.55 8.37 8.29 1x2iA1 LEU 11 HA 0.03 0.02 0.39 -0.75 4.35 4.03 1x2iA1 LEU 11 HB2 0.02 0.06 0.12 -0.04 1.64 1.79 1x2iA1 LEU 11 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 1x2iA1 LEU 11 HG 0.02 0.16 0.06 -0.04 1.64 1.84 1x2iA1 LEU 11 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1x2iA1 LEU 11 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1x2iA1 ILE 12 H 0.04 0.46 -0.25 -0.55 8.25 7.94 1x2iA1 ILE 12 HA 0.04 0.05 0.44 -0.75 4.18 3.96 1x2iA1 ILE 12 HB 0.05 0.08 0.18 -0.04 1.89 2.16 1x2iA1 ILE 12 HG12 -0.04 -0.02 0.02 -0.04 1.49 1.41 1x2iA1 ILE 12 HG13 -0.00 0.12 0.07 -0.04 1.21 1.36 1x2iA1 ILE 12 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1x2iA1 ILE 12 HD13 -0.05 -0.04 -0.04 -0.04 0.88 0.71 1x2iA1 VAL 13 H 0.12 0.44 -0.07 -0.55 8.24 8.18 1x2iA1 VAL 13 HA 0.25 0.06 0.39 -0.75 4.13 4.08 1x2iA1 VAL 13 HB 0.09 0.05 0.12 -0.04 2.12 2.34 1x2iA1 VAL 13 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 1x2iA1 VAL 13 HG23 0.21 0.01 0.03 -0.04 0.95 1.16 1x2iA1 GLU 14 H 0.06 0.48 -0.30 -0.55 8.60 8.30 1x2iA1 GLU 14 HA 0.03 0.06 0.34 -0.75 4.29 3.96 1x2iA1 GLU 14 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 1x2iA1 GLU 14 HB3 0.02 -0.05 0.02 -0.04 1.99 1.95 1x2iA1 GLU 14 HG2 0.02 -0.03 -0.32 -0.04 2.34 1.98 1x2iA1 GLU 14 HG3 0.03 0.11 -0.04 -0.04 2.34 2.40 1x2iA1 GLY 15 H 0.08 0.37 -0.65 -0.55 8.43 7.69 1x2iA1 GLY 15 HA2 0.03 -0.02 0.48 -0.51 4.01 4.00 1x2iA1 GLY 15 HA3 0.07 0.00 0.29 -0.51 4.01 3.86 1x2iA1 LEU 16 H 0.04 0.38 -0.36 -0.55 8.37 7.89 1x2iA1 LEU 16 HA 0.02 0.07 0.49 -0.75 4.35 4.17 1x2iA1 LEU 16 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 1x2iA1 LEU 16 HB3 -0.06 -0.00 0.04 -0.04 1.64 1.58 1x2iA1 LEU 16 HG -0.04 0.01 0.06 -0.04 1.64 1.63 1x2iA1 LEU 16 HD13 -0.45 -0.02 -0.01 -0.04 0.93 0.40 1x2iA1 LEU 16 HD23 -0.17 -0.00 0.01 -0.04 0.89 0.68 1x2iA1 PRO 17 HA -0.09 0.05 0.50 -0.51 4.44 4.39 1x2iA1 PRO 17 HB2 -0.17 -0.04 -0.01 -0.04 2.28 2.01 1x2iA1 PRO 17 HB3 -0.07 0.05 0.11 -0.04 2.02 2.07 1x2iA1 PRO 17 HG2 0.08 -0.04 -0.08 -0.04 2.03 1.95 1x2iA1 PRO 17 HG3 0.03 0.13 -0.03 -0.04 2.03 2.12 1x2iA1 PRO 17 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1x2iA1 PRO 17 HD3 0.01 0.18 0.23 -0.04 3.65 4.02 1x2iA1 HIS 18 H -0.20 0.14 0.13 -0.55 8.41 7.93 1x2iA1 HIS 18 HA -0.00 -0.04 0.32 -0.75 4.63 4.15 1x2iA1 HIS 18 HB2 -0.02 0.34 0.14 -0.04 3.26 3.69 1x2iA1 HIS 18 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.24 1x2iA1 HIS 18 HD2 -0.01 0.12 -0.22 -0.04 6.97 6.81 1x2iA1 HIS 18 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 1x2iA1 VAL 19 H 0.02 0.42 -0.66 -0.55 8.24 7.47 1x2iA1 VAL 19 HA 0.03 0.00 0.86 -0.75 4.13 4.27 1x2iA1 VAL 19 HB 0.01 0.24 0.03 -0.04 2.12 2.36 1x2iA1 VAL 19 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 1x2iA1 VAL 19 HG23 0.00 0.05 -0.25 -0.04 0.95 0.72 1x2iA1 SER 20 H 0.02 0.07 0.15 -0.55 8.46 8.16 1x2iA1 SER 20 HA 0.01 0.24 0.58 -0.75 4.49 4.57 1x2iA1 SER 20 HB2 0.01 -0.09 0.19 -0.04 3.95 4.02 1x2iA1 SER 20 HB3 0.02 0.14 0.08 -0.04 3.93 4.13 1x2iA1 ALA 21 H 0.01 0.19 0.16 -0.55 8.40 8.21 1x2iA1 ALA 21 HA 0.02 0.17 0.42 -0.75 4.34 4.19 1x2iA1 ALA 21 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 1x2iA1 THR 22 H 0.01 0.08 -0.09 -0.55 8.28 7.74 1x2iA1 THR 22 HA 0.01 0.11 0.39 -0.75 4.39 4.15 1x2iA1 THR 22 HB 0.01 -0.02 0.08 -0.04 4.32 4.34 1x2iA1 THR 22 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 1x2iA1 LEU 23 H 0.02 0.02 -0.20 -0.55 8.37 7.67 1x2iA1 LEU 23 HA 0.01 0.11 0.45 -0.75 4.35 4.17 1x2iA1 LEU 23 HB2 0.01 -0.01 0.11 -0.04 1.64 1.72 1x2iA1 LEU 23 HB3 0.02 -0.05 0.10 -0.04 1.64 1.66 1x2iA1 LEU 23 HG 0.01 0.02 -0.16 -0.04 1.64 1.46 1x2iA1 LEU 23 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1x2iA1 LEU 23 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 1x2iA1 ALA 24 H 0.02 0.47 -0.37 -0.55 8.40 7.98 1x2iA1 ALA 24 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1x2iA1 ALA 24 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 1x2iA1 ARG 25 H 0.03 0.52 -0.13 -0.55 8.46 8.33 1x2iA1 ARG 25 HA 0.04 -0.00 0.39 -0.75 4.34 4.02 1x2iA1 ARG 25 HB2 0.02 0.12 0.15 -0.04 1.90 2.15 1x2iA1 ARG 25 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 1x2iA1 ARG 25 HG2 0.03 -0.06 0.02 -0.04 1.67 1.62 1x2iA1 ARG 25 HG3 0.02 0.21 0.07 -0.04 1.67 1.93 1x2iA1 ARG 25 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1x2iA1 ARG 25 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1x2iA1 ARG 26 H 0.03 0.49 -0.20 -0.55 8.46 8.22 1x2iA1 ARG 26 HA 0.03 0.00 0.39 -0.75 4.34 4.00 1x2iA1 ARG 26 HB2 0.01 0.02 0.12 -0.04 1.90 2.00 1x2iA1 ARG 26 HB3 0.01 0.11 0.15 -0.04 1.80 2.03 1x2iA1 ARG 26 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.49 1x2iA1 ARG 26 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 1x2iA1 ARG 26 HD2 -0.01 0.20 0.03 -0.04 3.22 3.39 1x2iA1 ARG 26 HD3 -0.02 -0.14 0.06 -0.04 3.22 3.09 1x2iA1 LEU 27 H 0.05 0.64 -0.18 -0.55 8.37 8.33 1x2iA1 LEU 27 HA 0.12 0.02 0.43 -0.75 4.35 4.18 1x2iA1 LEU 27 HB2 0.07 0.11 0.18 -0.04 1.64 1.96 1x2iA1 LEU 27 HB3 0.14 -0.06 -0.03 -0.04 1.64 1.65 1x2iA1 LEU 27 HG 0.04 0.04 0.03 -0.04 1.64 1.70 1x2iA1 LEU 27 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1x2iA1 LEU 27 HD23 0.13 -0.01 0.01 -0.04 0.89 0.98 1x2iA1 LEU 28 H 0.09 0.62 -0.14 -0.55 8.37 8.38 1x2iA1 LEU 28 HA 0.15 -0.03 0.35 -0.75 4.35 4.06 1x2iA1 LEU 28 HB2 0.07 0.11 0.10 -0.04 1.64 1.88 1x2iA1 LEU 28 HB3 0.07 -0.06 -0.12 -0.04 1.64 1.49 1x2iA1 LEU 28 HG 0.10 0.07 -0.05 -0.04 1.64 1.72 1x2iA1 LEU 28 HD13 0.06 0.02 -0.27 -0.04 0.93 0.71 1x2iA1 LEU 28 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.72 1x2iA1 LYS 29 H 0.06 0.63 -0.16 -0.55 8.42 8.39 1x2iA1 LYS 29 HA 0.03 0.01 0.43 -0.75 4.32 4.04 1x2iA1 LYS 29 HB2 0.03 0.09 0.13 -0.04 1.87 2.07 1x2iA1 LYS 29 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 1x2iA1 LYS 29 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 1x2iA1 LYS 29 HG3 0.03 0.09 0.04 -0.04 1.46 1.58 1x2iA1 LYS 29 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.56 1x2iA1 LYS 29 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1x2iA1 LYS 29 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1x2iA1 LYS 29 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1x2iA1 HIS 30 H 0.09 0.45 -0.25 -0.55 8.41 8.16 1x2iA1 HIS 30 HA -0.17 0.01 0.43 -0.75 4.63 4.15 1x2iA1 HIS 30 HB2 -0.17 0.05 0.14 -0.04 3.26 3.23 1x2iA1 HIS 30 HB3 -0.33 0.04 0.21 -0.04 3.20 3.08 1x2iA1 HIS 30 HD2 -2.51 -0.00 -0.26 -0.04 6.97 4.15 1x2iA1 HIS 30 HE1 -0.16 0.00 -0.09 -0.04 7.75 7.46 1x2iA1 PHE 31 H 0.17 0.62 0.04 -0.55 8.34 8.61 1x2iA1 PHE 31 HA 0.06 0.13 0.62 -0.75 4.62 4.67 1x2iA1 PHE 31 HB2 0.08 0.07 -0.00 -0.04 3.15 3.26 1x2iA1 PHE 31 HB3 0.07 -0.15 -0.19 -0.04 3.06 2.74 1x2iA1 PHE 31 HD2 0.07 0.03 0.01 -0.04 7.28 7.35 1x2iA1 PHE 31 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.25 1x2iA1 PHE 31 HZ -0.03 0.04 -0.37 -0.04 7.32 6.92 1x2iA1 GLY 32 H 0.12 0.51 -0.19 -0.55 8.43 8.33 1x2iA1 GLY 32 HA2 0.05 0.07 0.32 -0.51 4.01 3.94 1x2iA1 GLY 32 HA3 0.06 0.11 0.53 -0.51 4.01 4.21 1x2iA1 SER 33 H 0.14 0.28 -0.18 -0.55 8.46 8.16 1x2iA1 SER 33 HA 0.07 0.12 0.50 -0.75 4.49 4.43 1x2iA1 SER 33 HB2 0.05 -0.08 0.13 -0.04 3.95 4.00 1x2iA1 SER 33 HB3 0.05 0.24 -0.14 -0.04 3.93 4.04 1x2iA1 VAL 34 H 0.06 0.19 0.13 -0.55 8.24 8.07 1x2iA1 VAL 34 HA 0.18 0.13 0.43 -0.75 4.13 4.12 1x2iA1 VAL 34 HB 0.01 -0.04 0.14 -0.04 2.12 2.18 1x2iA1 VAL 34 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.77 1x2iA1 VAL 34 HG23 0.06 0.03 0.09 -0.04 0.95 1.08 1x2iA1 GLU 35 H 0.04 0.07 -0.11 -0.55 8.60 8.06 1x2iA1 GLU 35 HA 0.04 0.13 0.29 -0.75 4.29 4.00 1x2iA1 GLU 35 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 1x2iA1 GLU 35 HB3 0.03 -0.03 0.00 -0.04 1.99 1.96 1x2iA1 GLU 35 HG2 0.02 0.03 -0.24 -0.04 2.34 2.12 1x2iA1 GLU 35 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1x2iA1 ARG 36 H 0.08 0.04 -0.38 -0.55 8.46 7.64 1x2iA1 ARG 36 HA 0.01 0.08 0.38 -0.75 4.34 4.06 1x2iA1 ARG 36 HB2 0.14 -0.03 -0.05 -0.04 1.90 1.92 1x2iA1 ARG 36 HB3 0.18 0.06 0.00 -0.04 1.80 1.99 1x2iA1 ARG 36 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.65 1x2iA1 ARG 36 HG3 0.06 -0.13 -0.06 -0.04 1.67 1.50 1x2iA1 ARG 36 HD2 0.13 0.07 0.06 -0.04 3.22 3.43 1x2iA1 ARG 36 HD3 0.07 -0.07 -0.01 -0.04 3.22 3.17 1x2iA1 VAL 37 H 0.09 0.36 -0.26 -0.55 8.24 7.88 1x2iA1 VAL 37 HA -0.47 0.04 0.45 -0.75 4.13 3.40 1x2iA1 VAL 37 HB 0.15 0.10 0.14 -0.04 2.12 2.47 1x2iA1 VAL 37 HG13 -0.22 -0.00 -0.13 -0.04 0.97 0.58 1x2iA1 VAL 37 HG23 0.19 0.04 -0.13 -0.04 0.95 1.01 1x2iA1 PHE 38 H 0.26 0.46 -0.15 -0.55 8.34 8.35 1x2iA1 PHE 38 HA -0.09 0.11 0.44 -0.75 4.62 4.33 1x2iA1 PHE 38 HB2 -0.04 0.02 0.08 -0.04 3.15 3.17 1x2iA1 PHE 38 HB3 -0.04 0.01 0.08 -0.04 3.06 3.07 1x2iA1 PHE 38 HD2 -0.02 0.14 0.05 -0.04 7.28 7.40 1x2iA1 PHE 38 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 1x2iA1 PHE 38 HZ -0.01 0.13 -0.12 -0.04 7.32 7.28 1x2iA1 THR 39 H -0.06 0.18 -0.50 -0.55 8.28 7.34 1x2iA1 THR 39 HA -0.01 0.22 0.93 -0.75 4.39 4.79 1x2iA1 THR 39 HB -0.01 -0.09 0.10 -0.04 4.32 4.28 1x2iA1 THR 39 HG23 0.03 0.01 -0.10 -0.04 1.22 1.11 1x2iA1 ALA 40 H -0.27 0.28 -0.22 -0.55 8.40 7.64 1x2iA1 ALA 40 HA -0.16 -0.07 0.48 -0.75 4.34 3.84 1x2iA1 ALA 40 HB3 -0.72 0.04 0.09 -0.04 1.41 0.77 1x2iA1 SER 41 H -0.03 0.02 0.18 -0.55 8.46 8.10 1x2iA1 SER 41 HA -0.03 0.24 0.48 -0.75 4.49 4.42 1x2iA1 SER 41 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.03 1x2iA1 SER 41 HB3 -0.00 0.15 0.14 -0.04 3.93 4.19 1x2iA1 VAL 42 H -0.01 0.19 0.14 -0.55 8.24 8.01 1x2iA1 VAL 42 HA -0.02 0.17 0.35 -0.75 4.13 3.86 1x2iA1 VAL 42 HB -0.01 -0.06 0.12 -0.04 2.12 2.14 1x2iA1 VAL 42 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 1x2iA1 VAL 42 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.93 1x2iA1 ALA 43 H 0.01 0.09 -0.10 -0.55 8.40 7.84 1x2iA1 ALA 43 HA 0.01 0.09 0.34 -0.75 4.34 4.03 1x2iA1 ALA 43 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 1x2iA1 GLU 44 H 0.04 0.01 -0.40 -0.55 8.60 7.72 1x2iA1 GLU 44 HA 0.13 0.10 0.45 -0.75 4.29 4.21 1x2iA1 GLU 44 HB2 0.09 0.04 0.09 -0.04 2.09 2.26 1x2iA1 GLU 44 HB3 0.37 0.08 0.01 -0.04 1.99 2.41 1x2iA1 GLU 44 HG2 0.12 0.05 -0.00 -0.04 2.34 2.48 1x2iA1 GLU 44 HG3 0.07 -0.12 0.02 -0.04 2.34 2.27 1x2iA1 LEU 45 H 0.04 0.57 -0.17 -0.55 8.37 8.26 1x2iA1 LEU 45 HA 0.17 0.05 0.41 -0.75 4.35 4.22 1x2iA1 LEU 45 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 1x2iA1 LEU 45 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 1x2iA1 LEU 45 HG -0.11 0.10 -0.15 -0.04 1.64 1.44 1x2iA1 LEU 45 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 1x2iA1 LEU 45 HD23 -0.12 0.02 0.00 -0.04 0.89 0.74 1x2iA1 MET 46 H 0.01 0.41 -0.30 -0.55 8.47 8.05 1x2iA1 MET 46 HA -0.02 0.18 0.30 -0.75 4.52 4.23 1x2iA1 MET 46 HB2 0.00 0.11 0.04 -0.04 2.15 2.27 1x2iA1 MET 46 HB3 -0.01 -0.07 0.02 -0.04 2.03 1.93 1x2iA1 MET 46 HG2 -0.02 -0.11 -0.46 -0.04 2.63 2.00 1x2iA1 MET 46 HG3 -0.01 0.19 -0.07 -0.04 2.56 2.62 1x2iA1 MET 46 HE3 -0.01 -0.04 -0.01 -0.04 2.10 1.99 1x2iA1 LYS 47 H 0.01 0.32 -0.67 -0.55 8.42 7.53 1x2iA1 LYS 47 HA -0.01 0.01 0.48 -0.75 4.32 4.05 1x2iA1 LYS 47 HB2 0.01 0.20 0.06 -0.04 1.87 2.10 1x2iA1 LYS 47 HB3 0.05 -0.09 0.07 -0.04 1.79 1.78 1x2iA1 LYS 47 HG2 0.04 0.21 0.09 -0.04 1.46 1.76 1x2iA1 LYS 47 HG3 0.07 -0.07 0.04 -0.04 1.46 1.46 1x2iA1 LYS 47 HD2 0.03 -0.04 0.02 -0.04 1.69 1.67 1x2iA1 LYS 47 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1x2iA1 LYS 47 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 1x2iA1 LYS 47 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.93 1x2iA1 VAL 48 H -0.10 0.48 -0.30 -0.55 8.24 7.76 1x2iA1 VAL 48 HA -0.20 0.01 0.60 -0.75 4.13 3.78 1x2iA1 VAL 48 HB -0.09 0.14 0.11 -0.04 2.12 2.23 1x2iA1 VAL 48 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1x2iA1 VAL 48 HG23 -0.57 0.00 0.01 -0.04 0.95 0.35 1x2iA1 GLU 49 H -0.05 0.10 0.16 -0.55 8.60 8.26 1x2iA1 GLU 49 HA -0.02 0.05 0.42 -0.75 4.29 3.98 1x2iA1 GLU 49 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1x2iA1 GLU 49 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 1x2iA1 GLU 49 HG2 -0.01 -0.01 -0.25 -0.04 2.34 2.03 1x2iA1 GLU 49 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1x2iA1 GLY 50 H -0.02 0.13 0.15 -0.55 8.43 8.15 1x2iA1 GLY 50 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.77 1x2iA1 GLY 50 HA3 -0.02 0.15 0.73 -0.51 4.01 4.37 1x2iA1 ILE 51 H -0.03 0.56 -0.13 -0.55 8.25 8.10 1x2iA1 ILE 51 HA -0.05 0.06 1.02 -0.75 4.18 4.45 1x2iA1 ILE 51 HB -0.04 0.30 0.07 -0.04 1.89 2.18 1x2iA1 ILE 51 HG12 -0.03 -0.02 -0.19 -0.04 1.49 1.21 1x2iA1 ILE 51 HG13 -0.03 -0.04 -0.44 -0.04 1.21 0.66 1x2iA1 ILE 51 HG23 -0.04 -0.06 -0.32 -0.04 0.93 0.48 1x2iA1 ILE 51 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.73 1x2iA1 GLY 52 H -0.06 0.03 0.10 -0.55 8.43 7.95 1x2iA1 GLY 52 HA2 -0.03 0.33 0.82 -0.51 4.01 4.63 1x2iA1 GLY 52 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.78 1x2iA1 GLU 53 H -0.03 0.19 0.15 -0.55 8.60 8.37 1x2iA1 GLU 53 HA -0.02 0.13 0.37 -0.75 4.29 4.02 1x2iA1 GLU 53 HB2 -0.02 0.06 0.13 -0.04 2.09 2.23 1x2iA1 GLU 53 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.02 1x2iA1 GLU 53 HG2 -0.02 0.00 -0.17 -0.04 2.34 2.11 1x2iA1 GLU 53 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 1x2iA1 LYS 54 H -0.05 0.07 -0.10 -0.55 8.42 7.80 1x2iA1 LYS 54 HA -0.04 0.11 0.38 -0.75 4.32 4.03 1x2iA1 LYS 54 HB2 -0.09 -0.05 0.08 -0.04 1.87 1.77 1x2iA1 LYS 54 HB3 -0.06 0.08 0.00 -0.04 1.79 1.77 1x2iA1 LYS 54 HG2 -0.03 0.05 0.03 -0.04 1.46 1.47 1x2iA1 LYS 54 HG3 -0.04 -0.09 0.08 -0.04 1.46 1.38 1x2iA1 LYS 54 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1x2iA1 LYS 54 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1x2iA1 LYS 54 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1x2iA1 LYS 54 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1x2iA1 ILE 55 H -0.13 0.02 -0.15 -0.55 8.25 7.45 1x2iA1 ILE 55 HA -0.27 0.09 0.42 -0.75 4.18 3.66 1x2iA1 ILE 55 HB -0.13 -0.09 0.14 -0.04 1.89 1.77 1x2iA1 ILE 55 HG12 -0.88 0.04 0.03 -0.04 1.49 0.63 1x2iA1 ILE 55 HG13 -0.29 -0.15 0.06 -0.04 1.21 0.79 1x2iA1 ILE 55 HG23 -0.08 0.05 -0.12 -0.04 0.93 0.75 1x2iA1 ILE 55 HD13 -0.13 0.03 0.11 -0.04 0.88 0.85 1x2iA1 ALA 56 H -0.06 0.49 -0.22 -0.55 8.40 8.06 1x2iA1 ALA 56 HA -0.04 0.08 0.33 -0.75 4.34 3.96 1x2iA1 ALA 56 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1x2iA1 LYS 57 H -0.03 0.52 -0.17 -0.55 8.42 8.19 1x2iA1 LYS 57 HA -0.01 0.01 0.48 -0.75 4.32 4.05 1x2iA1 LYS 57 HB2 -0.01 0.11 0.14 -0.04 1.87 2.06 1x2iA1 LYS 57 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 1x2iA1 LYS 57 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1x2iA1 LYS 57 HG3 -0.02 0.12 0.09 -0.04 1.46 1.61 1x2iA1 LYS 57 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1x2iA1 LYS 57 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1x2iA1 LYS 57 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x2iA1 LYS 57 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1x2iA1 GLU 58 H -0.00 0.41 -0.16 -0.55 8.60 8.30 1x2iA1 GLU 58 HA 0.03 0.02 0.50 -0.75 4.29 4.09 1x2iA1 GLU 58 HB2 0.12 0.10 0.15 -0.04 2.09 2.41 1x2iA1 GLU 58 HB3 0.14 -0.03 0.03 -0.04 1.99 2.10 1x2iA1 GLU 58 HG2 0.06 -0.04 0.03 -0.04 2.34 2.36 1x2iA1 GLU 58 HG3 0.03 0.24 0.08 -0.04 2.34 2.65 1x2iA1 ILE 59 H 0.01 0.54 -0.16 -0.55 8.25 8.08 1x2iA1 ILE 59 HA -0.01 0.05 0.51 -0.75 4.18 3.97 1x2iA1 ILE 59 HB -0.05 0.09 0.19 -0.04 1.89 2.08 1x2iA1 ILE 59 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 1x2iA1 ILE 59 HG13 0.03 0.09 0.05 -0.04 1.21 1.34 1x2iA1 ILE 59 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.59 1x2iA1 ILE 59 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 1x2iA1 ARG 60 H -0.03 0.55 -0.03 -0.55 8.46 8.39 1x2iA1 ARG 60 HA -0.04 0.09 0.39 -0.75 4.34 4.03 1x2iA1 ARG 60 HB2 -0.02 0.01 0.15 -0.04 1.90 2.00 1x2iA1 ARG 60 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 1x2iA1 ARG 60 HG2 -0.05 0.15 0.02 -0.04 1.67 1.75 1x2iA1 ARG 60 HG3 -0.03 -0.23 -0.04 -0.04 1.67 1.32 1x2iA1 ARG 60 HD2 -0.07 -0.01 -0.04 -0.04 3.22 3.05 1x2iA1 ARG 60 HD3 -0.09 0.29 -0.06 -0.04 3.22 3.32 1x2iA1 ARG 61 H 0.00 0.45 -0.36 -0.55 8.46 8.00 1x2iA1 ARG 61 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 1x2iA1 ARG 61 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 1x2iA1 ARG 61 HB3 0.02 0.12 0.23 -0.04 1.80 2.13 1x2iA1 ARG 61 HG2 0.02 -0.06 0.00 -0.04 1.67 1.59 1x2iA1 ARG 61 HG3 0.02 0.05 -0.24 -0.04 1.67 1.46 1x2iA1 ARG 61 HD2 0.02 -0.00 0.09 -0.04 3.22 3.28 1x2iA1 ARG 61 HD3 0.01 -0.04 0.03 -0.04 3.22 3.17 1x2iA1 VAL 62 H 0.02 0.45 -0.09 -0.55 8.24 8.07 1x2iA1 VAL 62 HA 0.04 -0.00 0.41 -0.75 4.13 3.83 1x2iA1 VAL 62 HB 0.02 0.12 0.22 -0.04 2.12 2.44 1x2iA1 VAL 62 HG13 0.06 -0.00 -0.07 -0.04 0.97 0.92 1x2iA1 VAL 62 HG23 0.02 0.01 0.12 -0.04 0.95 1.06 1x2iA1 ILE 63 H 0.02 0.39 -0.21 -0.55 8.25 7.89 1x2iA1 ILE 63 HA 0.13 0.02 0.46 -0.75 4.18 4.04 1x2iA1 ILE 63 HB 0.00 0.01 0.14 -0.04 1.89 2.00 1x2iA1 ILE 63 HG12 0.15 -0.07 0.02 -0.04 1.49 1.55 1x2iA1 ILE 63 HG13 -0.05 0.11 0.06 -0.04 1.21 1.29 1x2iA1 ILE 63 HG23 0.14 0.03 -0.03 -0.04 0.93 1.03 1x2iA1 ILE 63 HD13 -0.35 -0.02 -0.05 -0.04 0.88 0.42 1x2iA1 THR 64 H 0.03 0.52 -0.08 -0.55 8.28 8.20 1x2iA1 THR 64 HA 0.03 0.16 0.83 -0.75 4.39 4.66 1x2iA1 THR 64 HB 0.02 -0.12 0.10 -0.04 4.32 4.28 1x2iA1 THR 64 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1x2iA1 ALA 65 H 0.04 0.43 -0.12 -0.55 8.40 8.20 1x2iA1 ALA 65 HA 0.03 -0.05 0.43 -0.75 4.34 3.99 1x2iA1 ALA 65 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 1x2iA1 PRO 66 HA 0.06 0.08 0.55 -0.51 4.44 4.62 1x2iA1 PRO 66 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1x2iA1 PRO 66 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1x2iA1 PRO 66 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1x2iA1 PRO 66 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 1x2iA1 PRO 66 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 1x2iA1 PRO 66 HD3 0.02 0.14 0.19 -0.04 3.65 3.95 1x2iA1 TYR 67 H 0.15 0.11 0.14 -0.55 8.29 8.14 1x2iA1 TYR 67 HA 0.01 0.16 0.71 -0.75 4.56 4.68 1x2iA1 TYR 67 HB2 0.00 0.10 0.06 -0.04 3.06 3.18 1x2iA1 TYR 67 HB3 0.00 -0.06 0.17 -0.04 2.98 3.05 1x2iA1 TYR 67 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 1x2iA1 TYR 67 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 1x2iA1 ILE 68 H -0.31 0.28 0.12 -0.55 8.25 7.80 1x2iA1 ILE 68 HA -0.24 0.11 0.93 -0.75 4.18 4.23 1x2iA1 ILE 68 HB -0.13 0.04 0.08 -0.04 1.89 1.85 1x2iA1 ILE 68 HG12 -0.06 -0.00 -0.19 -0.04 1.49 1.20 1x2iA1 ILE 68 HG13 -0.06 0.02 -0.58 -0.04 1.21 0.55 1x2iA1 ILE 68 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1x2iA1 ILE 68 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 1x2iA1 GLU 69 H -0.24 0.13 0.03 -0.55 8.60 7.98 1x2iA1 GLU 69 HA -0.22 0.25 0.68 -0.75 4.29 4.25 1x2iA1 GLU 69 HB2 -0.12 0.01 0.04 -0.04 2.09 1.98 1x2iA1 GLU 69 HB3 -0.06 0.01 0.06 -0.04 1.99 1.96 1x2iA1 GLU 69 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 1x2iA1 GLU 69 HG3 -0.28 0.02 -0.17 -0.04 2.34 1.87