============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 1 1.000 -17.377 -3.366 -6.302 -99.200 -91.000 HIS 5 0.900 -16.770 10.316 -4.687 -99.200 -91.000 HIS 10 0.900 -19.073 6.080 4.131 -99.200 -91.000 TYR 16 0.840 -13.797 4.576 16.101 -99.200 -91.000 PHE 24 1.000 -8.900 8.914 16.243 -99.200 -91.000 PHE 25 1.000 -0.975 11.250 16.980 -99.200 -91.000 TYR 26 0.840 -6.665 11.796 10.616 -99.200 -91.000 TYR 33 0.840 -4.473 27.158 7.589 -99.200 -91.000 TYR 53 0.840 0.752 4.110 -0.430 -99.200 -91.000 TYR 58 0.840 -3.570 11.919 4.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA9 PHE 1 HA -0.01 -0.07 0.22 -0.75 4.62 4.00 1efeA9 PHE 1 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 1efeA9 PHE 1 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.09 1efeA9 PHE 1 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 1efeA9 PHE 1 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1efeA9 PHE 1 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1efeA9 VAL 2 H -0.36 0.14 0.13 -0.55 8.24 7.60 1efeA9 VAL 2 HA -0.02 0.21 0.88 -0.75 4.13 4.45 1efeA9 VAL 2 HB -0.08 -0.07 0.02 -0.04 2.12 1.95 1efeA9 VAL 2 HG13 -0.02 0.07 -0.30 -0.04 0.97 0.68 1efeA9 VAL 2 HG23 -0.13 -0.00 -0.04 -0.04 0.95 0.73 1efeA9 ASN 3 H -0.07 0.18 -0.02 -0.55 8.53 8.07 1efeA9 ASN 3 HA -0.12 0.10 0.65 -0.75 4.76 4.64 1efeA9 ASN 3 HB2 -0.06 0.07 -0.29 -0.04 2.88 2.56 1efeA9 ASN 3 HB3 -0.02 -0.02 0.10 -0.04 2.79 2.81 1efeA9 ASN 3 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 1efeA9 ASN 3 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1efeA9 GLN 4 H -0.12 0.09 0.04 -0.55 8.47 7.94 1efeA9 GLN 4 HA -0.16 0.09 0.54 -0.75 4.36 4.08 1efeA9 GLN 4 HB2 -0.19 0.01 0.04 -0.04 2.15 1.97 1efeA9 GLN 4 HB3 -0.08 0.00 0.11 -0.04 2.02 2.02 1efeA9 GLN 4 HG2 -0.08 0.04 0.00 -0.04 2.40 2.32 1efeA9 GLN 4 HG3 -0.12 -0.08 -0.00 -0.04 2.39 2.14 1efeA9 GLN 4 HE21 -0.14 -0.00 -0.03 -0.04 6.97 6.76 1efeA9 GLN 4 HE22 -0.15 -0.00 -0.01 -0.04 7.69 7.49 1efeA9 HIS 5 H 0.01 0.07 0.13 -0.55 8.41 8.08 1efeA9 HIS 5 HA 0.05 0.09 0.42 -0.75 4.63 4.44 1efeA9 HIS 5 HB2 0.03 -0.16 0.01 -0.04 3.26 3.10 1efeA9 HIS 5 HB3 0.03 0.13 -0.20 -0.04 3.20 3.12 1efeA9 HIS 5 HD2 0.01 -0.16 0.08 -0.04 6.97 6.85 1efeA9 HIS 5 HE1 0.02 -0.19 -0.18 -0.04 7.75 7.36 1efeA9 LEU 6 H 0.15 0.18 0.02 -0.55 8.37 8.16 1efeA9 LEU 6 HA 0.16 0.10 0.50 -0.75 4.35 4.35 1efeA9 LEU 6 HB2 0.05 -0.02 0.21 -0.04 1.64 1.84 1efeA9 LEU 6 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.67 1efeA9 LEU 6 HG 0.07 0.04 -0.06 -0.04 1.64 1.64 1efeA9 LEU 6 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1efeA9 LEU 6 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 1efeA9 CYS 7 H 0.15 0.36 0.06 -0.55 8.50 8.52 1efeA9 CYS 7 HA 0.04 0.16 0.67 -0.75 4.58 4.69 1efeA9 CYS 7 HB2 0.08 0.06 -0.22 -0.04 2.97 2.85 1efeA9 CYS 7 HB3 0.04 -0.10 0.03 -0.04 2.97 2.90 1efeA9 GLY 8 H 0.03 0.14 0.11 -0.55 8.43 8.17 1efeA9 GLY 8 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1efeA9 GLY 8 HA3 0.04 0.04 0.43 -0.51 4.01 4.00 1efeA9 SER 9 H 0.04 0.17 0.23 -0.55 8.46 8.35 1efeA9 SER 9 HA 0.02 0.11 0.51 -0.75 4.49 4.37 1efeA9 SER 9 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1efeA9 SER 9 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 1efeA9 HIS 10 H 0.13 0.15 -0.01 -0.55 8.41 8.13 1efeA9 HIS 10 HA -0.01 0.05 0.40 -0.75 4.63 4.31 1efeA9 HIS 10 HB2 -0.00 -0.03 0.14 -0.04 3.26 3.33 1efeA9 HIS 10 HB3 0.00 0.12 0.16 -0.04 3.20 3.44 1efeA9 HIS 10 HD2 0.00 0.19 -0.14 -0.04 6.97 6.98 1efeA9 HIS 10 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 1efeA9 LEU 11 H 0.04 0.44 -0.49 -0.55 8.37 7.81 1efeA9 LEU 11 HA -0.11 0.02 0.24 -0.75 4.35 3.75 1efeA9 LEU 11 HB2 0.01 -0.04 -0.53 -0.04 1.64 1.04 1efeA9 LEU 11 HB3 -0.01 0.11 -0.16 -0.04 1.64 1.54 1efeA9 LEU 11 HG -0.04 0.01 -0.29 -0.04 1.64 1.28 1efeA9 LEU 11 HD13 -0.03 0.07 -0.02 -0.04 0.93 0.91 1efeA9 LEU 11 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 1efeA9 VAL 12 H -0.03 0.21 -0.40 -0.55 8.24 7.48 1efeA9 VAL 12 HA -0.04 0.06 0.39 -0.75 4.13 3.78 1efeA9 VAL 12 HB -0.02 0.15 0.17 -0.04 2.12 2.39 1efeA9 VAL 12 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1efeA9 VAL 12 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 1efeA9 GLU 13 H -0.06 0.37 -0.08 -0.55 8.60 8.28 1efeA9 GLU 13 HA -0.04 0.02 0.39 -0.75 4.29 3.90 1efeA9 GLU 13 HB2 -0.08 0.06 0.16 -0.04 2.09 2.20 1efeA9 GLU 13 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 1efeA9 GLU 13 HG2 -0.05 -0.00 0.04 -0.04 2.34 2.29 1efeA9 GLU 13 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 1efeA9 ALA 14 H -0.25 0.59 -0.21 -0.55 8.40 7.98 1efeA9 ALA 14 HA -0.15 0.02 0.37 -0.75 4.34 3.82 1efeA9 ALA 14 HB3 -0.30 0.01 0.05 -0.04 1.41 1.14 1efeA9 LEU 15 H -0.14 0.52 -0.12 -0.55 8.37 8.09 1efeA9 LEU 15 HA -0.19 0.02 0.38 -0.75 4.35 3.80 1efeA9 LEU 15 HB2 -0.17 0.15 0.22 -0.04 1.64 1.79 1efeA9 LEU 15 HB3 -0.41 -0.01 -0.00 -0.04 1.64 1.18 1efeA9 LEU 15 HG -0.20 -0.03 0.00 -0.04 1.64 1.38 1efeA9 LEU 15 HD13 -0.37 -0.00 -0.00 -0.04 0.93 0.52 1efeA9 LEU 15 HD23 -0.10 0.04 0.01 -0.04 0.89 0.80 1efeA9 TYR 16 H -0.02 0.49 -0.12 -0.55 8.29 8.09 1efeA9 TYR 16 HA -0.26 -0.01 0.42 -0.75 4.56 3.96 1efeA9 TYR 16 HB2 -0.07 0.03 0.14 -0.04 3.06 3.12 1efeA9 TYR 16 HB3 -0.07 0.06 0.16 -0.04 2.98 3.08 1efeA9 TYR 16 HD2 0.06 0.01 -0.14 -0.04 7.15 7.04 1efeA9 TYR 16 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.84 1efeA9 LEU 17 H 0.07 0.56 -0.09 -0.55 8.37 8.37 1efeA9 LEU 17 HA 0.06 -0.01 0.38 -0.75 4.35 4.03 1efeA9 LEU 17 HB2 -0.02 0.10 0.19 -0.04 1.64 1.86 1efeA9 LEU 17 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.56 1efeA9 LEU 17 HG 0.09 0.02 0.13 -0.04 1.64 1.84 1efeA9 LEU 17 HD13 -0.00 -0.05 -0.10 -0.04 0.93 0.74 1efeA9 LEU 17 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1efeA9 VAL 18 H -0.10 0.57 -0.22 -0.55 8.24 7.94 1efeA9 VAL 18 HA -0.07 -0.02 0.41 -0.75 4.13 3.70 1efeA9 VAL 18 HB -0.13 0.07 0.19 -0.04 2.12 2.21 1efeA9 VAL 18 HG13 -0.07 -0.03 -0.13 -0.04 0.97 0.70 1efeA9 VAL 18 HG23 -0.06 -0.08 -0.02 -0.04 0.95 0.75 1efeA9 CYS 19 H -0.25 0.67 -0.03 -0.55 8.50 8.34 1efeA9 CYS 19 HA -0.20 0.04 0.45 -0.75 4.58 4.11 1efeA9 CYS 19 HB2 -0.54 0.09 0.25 -0.04 2.97 2.72 1efeA9 CYS 19 HB3 -0.48 -0.15 0.05 -0.04 2.97 2.35 1efeA9 GLY 20 H -0.33 0.69 0.02 -0.55 8.43 8.26 1efeA9 GLY 20 HA2 -0.22 -0.02 0.31 -0.51 4.01 3.57 1efeA9 GLY 20 HA3 -0.13 0.04 0.33 -0.51 4.01 3.75 1efeA9 GLU 21 H -0.32 -0.00 -0.37 -0.55 8.60 7.37 1efeA9 GLU 21 HA -0.06 0.20 0.74 -0.75 4.29 4.41 1efeA9 GLU 21 HB2 -0.10 -0.06 -0.03 -0.04 2.09 1.87 1efeA9 GLU 21 HB3 0.05 -0.10 -0.07 -0.04 1.99 1.83 1efeA9 GLU 21 HG2 -0.06 -0.01 -0.05 -0.04 2.34 2.18 1efeA9 GLU 21 HG3 -0.13 0.36 -0.22 -0.04 2.34 2.31 1efeA9 ARG 22 H 0.01 0.22 0.00 -0.55 8.46 8.14 1efeA9 ARG 22 HA 0.04 0.15 0.88 -0.75 4.34 4.66 1efeA9 ARG 22 HB2 0.02 0.07 -0.11 -0.04 1.90 1.83 1efeA9 ARG 22 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 1efeA9 ARG 22 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1efeA9 ARG 22 HG3 0.01 0.01 -0.10 -0.04 1.67 1.54 1efeA9 ARG 22 HD2 0.05 -0.02 0.01 -0.04 3.22 3.22 1efeA9 ARG 22 HD3 0.07 0.03 -0.01 -0.04 3.22 3.28 1efeA9 GLY 23 H -0.11 0.12 0.03 -0.55 8.43 7.92 1efeA9 GLY 23 HA2 -0.18 0.04 0.26 -0.51 4.01 3.62 1efeA9 GLY 23 HA3 -0.05 0.20 0.86 -0.51 4.01 4.51 1efeA9 PHE 24 H -0.35 -0.06 -0.01 -0.55 8.34 7.36 1efeA9 PHE 24 HA -0.29 0.08 0.48 -0.75 4.62 4.14 1efeA9 PHE 24 HB2 -0.26 0.05 -0.00 -0.04 3.15 2.90 1efeA9 PHE 24 HB3 -0.20 -0.01 -0.01 -0.04 3.06 2.81 1efeA9 PHE 24 HD2 -0.10 0.01 -0.35 -0.04 7.28 6.79 1efeA9 PHE 24 HE2 -0.08 0.05 -0.04 -0.04 7.38 7.26 1efeA9 PHE 24 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1efeA9 PHE 25 H -0.87 0.13 0.19 -0.55 8.34 7.23 1efeA9 PHE 25 HA 0.05 0.15 0.59 -0.75 4.62 4.66 1efeA9 PHE 25 HB2 0.07 -0.03 0.05 -0.04 3.15 3.20 1efeA9 PHE 25 HB3 0.04 0.05 0.09 -0.04 3.06 3.21 1efeA9 PHE 25 HD2 0.06 -0.03 0.06 -0.04 7.28 7.33 1efeA9 PHE 25 HE2 0.05 0.07 0.03 -0.04 7.38 7.49 1efeA9 PHE 25 HZ 0.04 0.04 0.03 -0.04 7.32 7.39 1efeA9 TYR 26 H -0.25 0.06 0.04 -0.55 8.29 7.59 1efeA9 TYR 26 HA 0.09 0.14 0.25 -0.75 4.56 4.30 1efeA9 TYR 26 HB2 0.19 -0.07 -0.25 -0.04 3.06 2.89 1efeA9 TYR 26 HB3 0.23 0.14 -0.17 -0.04 2.98 3.15 1efeA9 TYR 26 HD2 -0.01 0.03 0.02 -0.04 7.15 7.16 1efeA9 TYR 26 HE2 -0.02 -0.05 -0.21 -0.04 6.85 6.52 1efeA9 THR 27 H 0.45 -0.09 -0.61 -0.55 8.28 7.48 1efeA9 THR 27 HA 0.09 0.13 0.60 -0.75 4.39 4.45 1efeA9 THR 27 HB 0.16 0.03 0.02 -0.04 4.32 4.49 1efeA9 THR 27 HG23 0.08 -0.03 0.04 -0.04 1.22 1.27 1efeA9 PRO 28 HA -0.03 0.17 0.56 -0.51 4.44 4.63 1efeA9 PRO 28 HB2 -0.06 -0.05 -0.01 -0.04 2.28 2.13 1efeA9 PRO 28 HB3 -0.15 0.07 0.03 -0.04 2.02 1.93 1efeA9 PRO 28 HG2 -0.05 0.00 0.03 -0.04 2.03 1.97 1efeA9 PRO 28 HG3 -0.16 0.07 0.08 -0.04 2.03 1.97 1efeA9 PRO 28 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 1efeA9 PRO 28 HD3 -0.02 0.43 0.44 -0.04 3.65 4.46 1efeA9 LYS 29 H 0.01 0.14 0.06 -0.55 8.42 8.08 1efeA9 LYS 29 HA 0.04 0.11 0.43 -0.75 4.32 4.14 1efeA9 LYS 29 HB2 0.02 -0.01 0.19 -0.04 1.87 2.03 1efeA9 LYS 29 HB3 0.04 0.01 0.18 -0.04 1.79 1.98 1efeA9 LYS 29 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1efeA9 LYS 29 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 1efeA9 LYS 29 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 1efeA9 LYS 29 HD3 0.02 0.06 -0.13 -0.04 1.68 1.58 1efeA9 LYS 29 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1efeA9 LYS 29 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1efeA9 THR 30 H 0.05 0.68 -0.39 -0.55 8.28 8.06 1efeA9 THR 30 HA 0.19 0.09 0.58 -0.75 4.39 4.49 1efeA9 THR 30 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1efeA9 THR 30 HG23 -0.32 -0.01 -0.04 -0.04 1.22 0.81 1efeA9 ARG 31 H 0.31 0.27 0.10 -0.55 8.46 8.60 1efeA9 ARG 31 HA 0.14 0.14 0.72 -0.75 4.34 4.58 1efeA9 ARG 31 HB2 0.07 0.00 -0.05 -0.04 1.90 1.88 1efeA9 ARG 31 HB3 0.05 -0.04 0.07 -0.04 1.80 1.85 1efeA9 ARG 31 HG2 0.07 -0.00 -0.67 -0.04 1.67 1.03 1efeA9 ARG 31 HG3 0.05 0.01 -0.07 -0.04 1.67 1.62 1efeA9 ARG 31 HD2 0.06 -0.09 0.09 -0.04 3.22 3.25 1efeA9 ARG 31 HD3 0.07 0.10 0.28 -0.04 3.22 3.63 1efeA9 ARG 32 H 0.06 0.17 0.14 -0.55 8.46 8.27 1efeA9 ARG 32 HA -0.00 0.01 0.30 -0.75 4.34 3.89 1efeA9 ARG 32 HB2 -0.03 -0.05 -0.16 -0.04 1.90 1.62 1efeA9 ARG 32 HB3 -0.11 0.24 0.00 -0.04 1.80 1.89 1efeA9 ARG 32 HG2 -0.09 0.01 0.18 -0.04 1.67 1.73 1efeA9 ARG 32 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.65 1efeA9 ARG 32 HD2 -0.08 0.03 -0.01 -0.04 3.22 3.12 1efeA9 ARG 32 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.13 1efeA9 TYR 33 H 0.19 -0.06 -0.60 -0.55 8.29 7.27 1efeA9 TYR 33 HA 0.00 0.17 0.54 -0.75 4.56 4.52 1efeA9 TYR 33 HB2 0.01 -0.07 -0.11 -0.04 3.06 2.84 1efeA9 TYR 33 HB3 0.00 0.06 -0.18 -0.04 2.98 2.83 1efeA9 TYR 33 HD2 0.00 -0.05 -0.09 -0.04 7.15 6.97 1efeA9 TYR 33 HE2 0.00 -0.03 0.02 -0.04 6.85 6.80 1efeA9 PRO 34 HA 0.04 0.02 0.36 -0.51 4.44 4.35 1efeA9 PRO 34 HB2 0.04 0.01 0.19 -0.04 2.28 2.47 1efeA9 PRO 34 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1efeA9 PRO 34 HG2 0.09 0.02 0.13 -0.04 2.03 2.23 1efeA9 PRO 34 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1efeA9 PRO 34 HD2 0.20 0.07 0.16 -0.04 3.68 4.07 1efeA9 PRO 34 HD3 -0.03 0.21 0.22 -0.04 3.65 4.00 1efeA9 GLY 35 H 0.06 0.38 0.17 -0.55 8.43 8.49 1efeA9 GLY 35 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 1efeA9 GLY 35 HA3 0.04 0.10 0.42 -0.51 4.01 4.07 1efeA9 ASP 36 H 0.03 0.05 0.15 -0.55 8.40 8.09 1efeA9 ASP 36 HA 0.04 0.11 0.51 -0.75 4.63 4.53 1efeA9 ASP 36 HB2 0.02 -0.02 0.13 -0.04 2.71 2.81 1efeA9 ASP 36 HB3 0.02 0.00 0.08 -0.04 2.70 2.77 1efeA9 VAL 37 H 0.03 0.13 0.12 -0.55 8.24 7.97 1efeA9 VAL 37 HA 0.02 -0.00 0.40 -0.75 4.13 3.79 1efeA9 VAL 37 HB 0.01 0.17 0.18 -0.04 2.12 2.45 1efeA9 VAL 37 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1efeA9 VAL 37 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 1efeA9 LYS 38 H 0.01 0.68 0.25 -0.55 8.42 8.81 1efeA9 LYS 38 HA -0.00 -0.10 0.54 -0.75 4.32 4.01 1efeA9 LYS 38 HB2 -0.00 -0.06 0.02 -0.04 1.87 1.79 1efeA9 LYS 38 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1efeA9 LYS 38 HG2 0.01 0.22 -0.01 -0.04 1.46 1.65 1efeA9 LYS 38 HG3 0.01 0.04 -0.24 -0.04 1.46 1.22 1efeA9 LYS 38 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1efeA9 LYS 38 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1efeA9 LYS 38 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1efeA9 LYS 38 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1efeA9 ARG 39 H -0.02 -0.13 0.15 -0.55 8.46 7.92 1efeA9 ARG 39 HA -0.04 0.21 0.47 -0.75 4.34 4.22 1efeA9 ARG 39 HB2 -0.02 0.16 -0.61 -0.04 1.90 1.38 1efeA9 ARG 39 HB3 -0.05 -0.25 -0.01 -0.04 1.80 1.45 1efeA9 ARG 39 HG2 -0.10 -0.01 -0.05 -0.04 1.67 1.46 1efeA9 ARG 39 HG3 -0.14 -0.03 0.04 -0.04 1.67 1.49 1efeA9 ARG 39 HD2 -0.05 -0.11 -0.06 -0.04 3.22 2.97 1efeA9 ARG 39 HD3 -0.01 0.38 0.19 -0.04 3.22 3.74 1efeA9 GLY 40 H -0.03 -0.05 0.21 -0.55 8.43 8.02 1efeA9 GLY 40 HA2 -0.03 0.02 0.36 -0.51 4.01 3.85 1efeA9 GLY 40 HA3 -0.04 0.33 0.73 -0.51 4.01 4.51 1efeA9 ILE 41 H -0.05 0.17 0.07 -0.55 8.25 7.90 1efeA9 ILE 41 HA -0.05 0.14 0.42 -0.75 4.18 3.94 1efeA9 ILE 41 HB -0.04 -0.07 0.17 -0.04 1.89 1.90 1efeA9 ILE 41 HG12 -0.13 0.06 0.02 -0.04 1.49 1.40 1efeA9 ILE 41 HG13 -0.08 -0.07 0.03 -0.04 1.21 1.05 1efeA9 ILE 41 HG23 -0.10 0.04 -0.07 -0.04 0.93 0.75 1efeA9 ILE 41 HD13 -0.08 0.04 0.00 -0.04 0.88 0.79 1efeA9 VAL 42 H -0.02 0.04 0.00 -0.55 8.24 7.71 1efeA9 VAL 42 HA -0.00 0.20 0.47 -0.75 4.13 4.04 1efeA9 VAL 42 HB 0.00 0.01 0.09 -0.04 2.12 2.18 1efeA9 VAL 42 HG13 -0.00 0.04 0.08 -0.04 0.97 1.04 1efeA9 VAL 42 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 1efeA9 GLU 43 H -0.02 -0.05 -0.33 -0.55 8.60 7.66 1efeA9 GLU 43 HA -0.03 0.03 0.39 -0.75 4.29 3.94 1efeA9 GLU 43 HB2 -0.02 0.10 0.12 -0.04 2.09 2.26 1efeA9 GLU 43 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 1efeA9 GLU 43 HG2 -0.02 -0.17 0.03 -0.04 2.34 2.14 1efeA9 GLU 43 HG3 -0.02 0.07 0.01 -0.04 2.34 2.36 1efeA9 GLN 44 H -0.01 0.44 -0.20 -0.55 8.47 8.15 1efeA9 GLN 44 HA -0.00 0.01 0.39 -0.75 4.36 4.01 1efeA9 GLN 44 HB2 0.00 0.16 0.20 -0.04 2.15 2.47 1efeA9 GLN 44 HB3 0.03 -0.03 0.03 -0.04 2.02 2.00 1efeA9 GLN 44 HG2 0.01 -0.03 0.05 -0.04 2.40 2.38 1efeA9 GLN 44 HG3 -0.01 0.17 0.13 -0.04 2.39 2.64 1efeA9 GLN 44 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1efeA9 GLN 44 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1efeA9 CYS 45 H 0.01 0.26 -0.21 -0.55 8.50 8.01 1efeA9 CYS 45 HA 0.09 0.25 0.66 -0.75 4.58 4.82 1efeA9 CYS 45 HB2 0.04 0.16 0.16 -0.04 2.97 3.30 1efeA9 CYS 45 HB3 0.09 -0.23 0.16 -0.04 2.97 2.95 1efeA9 CYS 46 H -0.02 0.42 -0.13 -0.55 8.50 8.22 1efeA9 CYS 46 HA -0.07 -0.09 0.25 -0.75 4.58 3.90 1efeA9 CYS 46 HB2 -0.05 0.09 0.26 -0.04 2.97 3.23 1efeA9 CYS 46 HB3 -0.09 -0.01 -0.02 -0.04 2.97 2.81 1efeA9 THR 47 H -0.12 0.43 -0.03 -0.55 8.28 8.01 1efeA9 THR 47 HA -0.22 0.00 0.43 -0.75 4.39 3.85 1efeA9 THR 47 HB -0.06 0.07 0.10 -0.04 4.32 4.39 1efeA9 THR 47 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 1efeA9 SER 48 H -0.06 0.27 -0.26 -0.55 8.46 7.87 1efeA9 SER 48 HA 0.16 0.11 0.85 -0.75 4.49 4.86 1efeA9 SER 48 HB2 0.04 0.10 0.06 -0.04 3.95 4.11 1efeA9 SER 48 HB3 0.07 -0.00 -0.02 -0.04 3.93 3.93 1efeA9 ILE 49 H 0.22 0.08 0.09 -0.55 8.25 8.08 1efeA9 ILE 49 HA 0.22 0.03 0.46 -0.75 4.18 4.14 1efeA9 ILE 49 HB 0.05 -0.06 0.13 -0.04 1.89 1.97 1efeA9 ILE 49 HG12 -0.33 0.07 -0.09 -0.04 1.49 1.10 1efeA9 ILE 49 HG13 -0.02 -0.03 0.06 -0.04 1.21 1.17 1efeA9 ILE 49 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.83 1efeA9 ILE 49 HD13 -0.05 0.00 0.03 -0.04 0.88 0.81 1efeA9 CYS 50 H 0.11 0.04 0.27 -0.55 8.50 8.37 1efeA9 CYS 50 HA 0.08 0.07 0.41 -0.75 4.58 4.39 1efeA9 CYS 50 HB2 0.08 -0.05 0.17 -0.04 2.97 3.13 1efeA9 CYS 50 HB3 0.10 0.01 -0.01 -0.04 2.97 3.03 1efeA9 SER 51 H 0.09 0.10 0.15 -0.55 8.46 8.25 1efeA9 SER 51 HA 0.07 0.15 0.52 -0.75 4.49 4.47 1efeA9 SER 51 HB2 0.07 -0.01 0.11 -0.04 3.95 4.09 1efeA9 SER 51 HB3 0.06 0.13 0.15 -0.04 3.93 4.23 1efeA9 LEU 52 H 0.07 0.22 0.18 -0.55 8.37 8.30 1efeA9 LEU 52 HA 0.05 0.12 0.36 -0.75 4.35 4.13 1efeA9 LEU 52 HB2 0.05 0.09 0.14 -0.04 1.64 1.87 1efeA9 LEU 52 HB3 0.07 -0.05 0.13 -0.04 1.64 1.75 1efeA9 LEU 52 HG 0.02 -0.02 -0.19 -0.04 1.64 1.41 1efeA9 LEU 52 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1efeA9 LEU 52 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 1efeA9 TYR 53 H 0.18 0.08 -0.15 -0.55 8.29 7.84 1efeA9 TYR 53 HA -0.01 0.11 0.35 -0.75 4.56 4.25 1efeA9 TYR 53 HB2 -0.00 0.03 0.09 -0.04 3.06 3.13 1efeA9 TYR 53 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 1efeA9 TYR 53 HD2 -0.03 -0.00 -0.21 -0.04 7.15 6.86 1efeA9 TYR 53 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.76 1efeA9 GLN 54 H 0.18 0.09 -0.33 -0.55 8.47 7.86 1efeA9 GLN 54 HA -0.04 0.07 0.40 -0.75 4.36 4.03 1efeA9 GLN 54 HB2 0.15 0.12 0.12 -0.04 2.15 2.50 1efeA9 GLN 54 HB3 0.17 0.03 0.00 -0.04 2.02 2.18 1efeA9 GLN 54 HG2 0.07 0.05 0.01 -0.04 2.40 2.49 1efeA9 GLN 54 HG3 0.14 -0.09 0.02 -0.04 2.39 2.42 1efeA9 GLN 54 HE21 0.04 -0.01 0.02 -0.04 6.97 6.99 1efeA9 GLN 54 HE22 0.06 0.04 0.03 -0.04 7.69 7.78 1efeA9 LEU 55 H 0.10 0.34 -0.23 -0.55 8.37 8.04 1efeA9 LEU 55 HA 0.33 0.01 0.35 -0.75 4.35 4.28 1efeA9 LEU 55 HB2 0.05 0.16 0.17 -0.04 1.64 1.98 1efeA9 LEU 55 HB3 0.05 0.01 -0.02 -0.04 1.64 1.63 1efeA9 LEU 55 HG 0.13 0.10 -0.03 -0.04 1.64 1.80 1efeA9 LEU 55 HD13 0.04 0.00 -0.16 -0.04 0.93 0.78 1efeA9 LEU 55 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.91 1efeA9 GLU 56 H -0.04 0.48 -0.19 -0.55 8.60 8.30 1efeA9 GLU 56 HA -0.06 0.07 0.33 -0.75 4.29 3.88 1efeA9 GLU 56 HB2 -0.23 0.11 0.14 -0.04 2.09 2.06 1efeA9 GLU 56 HB3 -0.16 -0.02 -0.02 -0.04 1.99 1.76 1efeA9 GLU 56 HG2 -0.07 0.04 0.00 -0.04 2.34 2.27 1efeA9 GLU 56 HG3 -0.05 0.12 0.04 -0.04 2.34 2.41 1efeA9 ASN 57 H -0.21 0.36 -0.25 -0.55 8.53 7.87 1efeA9 ASN 57 HA -0.15 0.01 0.41 -0.75 4.76 4.26 1efeA9 ASN 57 HB2 -0.29 0.00 0.12 -0.04 2.88 2.67 1efeA9 ASN 57 HB3 -0.39 0.10 0.14 -0.04 2.79 2.60 1efeA9 ASN 57 HD21 -0.42 0.01 -0.12 -0.04 7.03 6.45 1efeA9 ASN 57 HD22 -0.14 -0.03 -0.07 -0.04 7.74 7.46 1efeA9 TYR 58 H -0.14 0.44 -0.18 -0.55 8.29 7.86 1efeA9 TYR 58 HA -0.03 -0.02 0.36 -0.75 4.56 4.12 1efeA9 TYR 58 HB2 0.09 0.16 0.18 -0.04 3.06 3.45 1efeA9 TYR 58 HB3 0.12 -0.04 -0.01 -0.04 2.98 3.01 1efeA9 TYR 58 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 1efeA9 TYR 58 HE2 0.01 -0.07 -0.07 -0.04 6.85 6.68 1efeA9 CYS 59 H 0.14 0.35 -0.28 -0.55 8.50 8.17 1efeA9 CYS 59 HA 0.23 0.02 0.60 -0.75 4.58 4.67 1efeA9 CYS 59 HB2 0.02 -0.07 0.03 -0.04 2.97 2.91 1efeA9 CYS 59 HB3 -0.03 0.09 -0.00 -0.04 2.97 2.99 1efeA9 ASN 60 H 0.00 0.15 -0.50 -0.55 8.53 7.64 1efeA9 ASN 60 HA -0.03 0.04 0.25 -0.75 4.76 4.26 1efeA9 ASN 60 HB2 -0.05 0.14 0.23 -0.04 2.88 3.16 1efeA9 ASN 60 HB3 -0.03 -0.10 0.08 -0.04 2.79 2.70 1efeA9 ASN 60 HD21 -0.14 -0.09 -0.14 -0.04 7.03 6.62 1efeA9 ASN 60 HD22 -0.14 -0.08 -0.17 -0.04 7.74 7.31