============================================================================= 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 -16.695 -3.497 -9.254 -99.200 -91.000 HIS 5 0.900 -17.055 10.067 -5.689 -99.200 -91.000 HIS 10 0.900 -19.769 5.469 3.877 -99.200 -91.000 TYR 16 0.840 -15.001 7.975 14.538 -99.200 -91.000 PHE 24 1.000 -9.249 10.004 15.391 -99.200 -91.000 PHE 25 1.000 -1.208 9.747 17.837 -99.200 -91.000 TYR 26 0.840 -7.335 12.342 9.621 -99.200 -91.000 TYR 33 0.840 -6.991 28.777 18.017 -99.200 -91.000 TYR 53 0.840 0.687 3.374 0.622 -99.200 -91.000 TYR 58 0.840 -3.018 12.029 4.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA10 PHE 1 HA -0.01 -0.05 0.21 -0.75 4.62 4.02 1efeA10 PHE 1 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.15 1efeA10 PHE 1 HB3 -0.01 -0.02 0.13 -0.04 3.06 3.12 1efeA10 PHE 1 HD2 -0.01 -0.02 -0.04 -0.04 7.28 7.17 1efeA10 PHE 1 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.25 1efeA10 PHE 1 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.21 1efeA10 VAL 2 H -0.26 0.16 0.14 -0.55 8.24 7.73 1efeA10 VAL 2 HA -0.10 0.18 0.88 -0.75 4.13 4.34 1efeA10 VAL 2 HB -0.08 -0.12 0.08 -0.04 2.12 1.96 1efeA10 VAL 2 HG13 -0.01 0.07 -0.20 -0.04 0.97 0.79 1efeA10 VAL 2 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.81 1efeA10 ASN 3 H -0.13 0.11 0.09 -0.55 8.53 8.06 1efeA10 ASN 3 HA -0.18 0.15 0.57 -0.75 4.76 4.55 1efeA10 ASN 3 HB2 -0.16 -0.03 -0.11 -0.04 2.88 2.54 1efeA10 ASN 3 HB3 -0.15 -0.00 0.17 -0.04 2.79 2.77 1efeA10 ASN 3 HD21 -0.17 -0.03 -0.12 -0.04 7.03 6.67 1efeA10 ASN 3 HD22 -0.36 -0.01 -0.07 -0.04 7.74 7.26 1efeA10 GLN 4 H -0.14 0.03 0.07 -0.55 8.47 7.89 1efeA10 GLN 4 HA -0.24 0.11 0.57 -0.75 4.36 4.05 1efeA10 GLN 4 HB2 -0.14 0.01 0.02 -0.04 2.15 2.00 1efeA10 GLN 4 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 1efeA10 GLN 4 HG2 -0.10 -0.23 0.08 -0.04 2.40 2.11 1efeA10 GLN 4 HG3 -0.08 0.05 0.04 -0.04 2.39 2.35 1efeA10 GLN 4 HE21 -0.06 0.00 0.03 -0.04 6.97 6.91 1efeA10 GLN 4 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1efeA10 HIS 5 H -0.14 0.08 0.15 -0.55 8.41 7.96 1efeA10 HIS 5 HA -0.02 0.12 0.46 -0.75 4.63 4.43 1efeA10 HIS 5 HB2 -0.03 -0.10 0.11 -0.04 3.26 3.20 1efeA10 HIS 5 HB3 -0.02 0.05 -0.03 -0.04 3.20 3.16 1efeA10 HIS 5 HD2 -0.02 -0.09 0.06 -0.04 6.97 6.88 1efeA10 HIS 5 HE1 -0.01 -0.08 -0.11 -0.04 7.75 7.50 1efeA10 LEU 6 H 0.09 0.22 0.06 -0.55 8.37 8.19 1efeA10 LEU 6 HA 0.09 0.11 0.72 -0.75 4.35 4.51 1efeA10 LEU 6 HB2 0.06 0.01 0.18 -0.04 1.64 1.85 1efeA10 LEU 6 HB3 0.12 -0.03 0.00 -0.04 1.64 1.69 1efeA10 LEU 6 HG 0.07 0.04 -0.28 -0.04 1.64 1.43 1efeA10 LEU 6 HD13 0.01 0.04 0.01 -0.04 0.93 0.96 1efeA10 LEU 6 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 1efeA10 CYS 7 H 0.07 0.26 0.05 -0.55 8.50 8.32 1efeA10 CYS 7 HA 0.03 0.20 0.64 -0.75 4.58 4.69 1efeA10 CYS 7 HB2 0.02 0.03 -0.14 -0.04 2.97 2.84 1efeA10 CYS 7 HB3 0.01 -0.13 0.09 -0.04 2.97 2.90 1efeA10 GLY 8 H 0.01 0.16 0.11 -0.55 8.43 8.16 1efeA10 GLY 8 HA2 0.02 0.10 0.34 -0.51 4.01 3.95 1efeA10 GLY 8 HA3 0.03 0.04 0.43 -0.51 4.01 4.00 1efeA10 SER 9 H 0.04 0.17 0.22 -0.55 8.46 8.34 1efeA10 SER 9 HA 0.03 0.10 0.48 -0.75 4.49 4.35 1efeA10 SER 9 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 1efeA10 SER 9 HB3 0.05 0.02 0.11 -0.04 3.93 4.06 1efeA10 HIS 10 H 0.13 0.13 -0.02 -0.55 8.41 8.11 1efeA10 HIS 10 HA -0.00 0.06 0.39 -0.75 4.63 4.32 1efeA10 HIS 10 HB2 -0.00 -0.01 0.13 -0.04 3.26 3.34 1efeA10 HIS 10 HB3 -0.00 0.11 0.14 -0.04 3.20 3.40 1efeA10 HIS 10 HD2 -0.00 0.00 0.01 -0.04 6.97 6.93 1efeA10 HIS 10 HE1 -0.02 0.03 -0.09 -0.04 7.75 7.62 1efeA10 LEU 11 H 0.09 0.44 -0.44 -0.55 8.37 7.91 1efeA10 LEU 11 HA -0.01 0.05 0.23 -0.75 4.35 3.88 1efeA10 LEU 11 HB2 0.04 -0.01 -0.62 -0.04 1.64 1.01 1efeA10 LEU 11 HB3 -0.01 0.06 -0.18 -0.04 1.64 1.47 1efeA10 LEU 11 HG -0.09 -0.02 -0.29 -0.04 1.64 1.20 1efeA10 LEU 11 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1efeA10 LEU 11 HD23 -0.02 0.05 0.02 -0.04 0.89 0.90 1efeA10 VAL 12 H -0.05 0.24 -0.38 -0.55 8.24 7.50 1efeA10 VAL 12 HA -0.26 0.05 0.35 -0.75 4.13 3.52 1efeA10 VAL 12 HB 0.00 0.13 0.15 -0.04 2.12 2.36 1efeA10 VAL 12 HG13 0.06 -0.00 -0.05 -0.04 0.97 0.93 1efeA10 VAL 12 HG23 -0.03 0.04 0.02 -0.04 0.95 0.93 1efeA10 GLU 13 H -0.06 0.42 -0.19 -0.55 8.60 8.23 1efeA10 GLU 13 HA 0.18 0.02 0.38 -0.75 4.29 4.11 1efeA10 GLU 13 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1efeA10 GLU 13 HB3 -0.19 0.14 0.14 -0.04 1.99 2.04 1efeA10 GLU 13 HG2 -0.08 -0.00 -0.18 -0.04 2.34 2.04 1efeA10 GLU 13 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1efeA10 ALA 14 H -0.22 0.49 -0.30 -0.55 8.40 7.82 1efeA10 ALA 14 HA -0.15 -0.01 0.36 -0.75 4.34 3.80 1efeA10 ALA 14 HB3 -0.16 0.04 0.08 -0.04 1.41 1.33 1efeA10 LEU 15 H -0.28 0.52 -0.22 -0.55 8.37 7.84 1efeA10 LEU 15 HA -0.33 -0.01 0.36 -0.75 4.35 3.62 1efeA10 LEU 15 HB2 -0.71 0.20 0.19 -0.04 1.64 1.28 1efeA10 LEU 15 HB3 -0.79 -0.01 0.00 -0.04 1.64 0.80 1efeA10 LEU 15 HG -0.30 0.18 0.05 -0.04 1.64 1.53 1efeA10 LEU 15 HD13 -0.43 -0.03 -0.06 -0.04 0.93 0.36 1efeA10 LEU 15 HD23 -0.43 -0.02 -0.03 -0.04 0.89 0.37 1efeA10 TYR 16 H -0.41 0.43 -0.19 -0.55 8.29 7.57 1efeA10 TYR 16 HA -0.18 0.03 0.36 -0.75 4.56 4.03 1efeA10 TYR 16 HB2 -0.10 0.13 0.18 -0.04 3.06 3.23 1efeA10 TYR 16 HB3 -0.07 -0.04 -0.01 -0.04 2.98 2.82 1efeA10 TYR 16 HD2 -0.07 -0.02 -0.05 -0.04 7.15 6.97 1efeA10 TYR 16 HE2 0.11 -0.01 -0.06 -0.04 6.85 6.85 1efeA10 LEU 17 H 0.01 0.50 -0.08 -0.55 8.37 8.25 1efeA10 LEU 17 HA -0.00 0.02 0.41 -0.75 4.35 4.02 1efeA10 LEU 17 HB2 -0.05 0.05 0.13 -0.04 1.64 1.73 1efeA10 LEU 17 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 1efeA10 LEU 17 HG 0.01 0.03 0.06 -0.04 1.64 1.70 1efeA10 LEU 17 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.78 1efeA10 LEU 17 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 1efeA10 VAL 18 H -0.09 0.73 -0.09 -0.55 8.24 8.24 1efeA10 VAL 18 HA -0.05 -0.00 0.41 -0.75 4.13 3.73 1efeA10 VAL 18 HB -0.13 0.07 0.14 -0.04 2.12 2.16 1efeA10 VAL 18 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.71 1efeA10 VAL 18 HG23 -0.07 -0.07 0.00 -0.04 0.95 0.78 1efeA10 CYS 19 H -0.14 0.59 -0.07 -0.55 8.50 8.34 1efeA10 CYS 19 HA -0.07 0.01 0.40 -0.75 4.58 4.18 1efeA10 CYS 19 HB2 -0.19 0.15 0.21 -0.04 2.97 3.10 1efeA10 CYS 19 HB3 -0.09 -0.05 0.03 -0.04 2.97 2.81 1efeA10 GLY 20 H -0.03 0.46 -0.23 -0.55 8.43 8.08 1efeA10 GLY 20 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 1efeA10 GLY 20 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 1efeA10 GLU 21 H 0.04 0.15 -0.29 -0.55 8.60 7.95 1efeA10 GLU 21 HA 0.03 0.09 0.74 -0.75 4.29 4.38 1efeA10 GLU 21 HB2 0.01 0.20 -0.35 -0.04 2.09 1.90 1efeA10 GLU 21 HB3 0.06 -0.02 -0.08 -0.04 1.99 1.90 1efeA10 GLU 21 HG2 -0.03 -0.17 -0.48 -0.04 2.34 1.62 1efeA10 GLU 21 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1efeA10 ARG 22 H 0.04 0.18 0.06 -0.55 8.46 8.18 1efeA10 ARG 22 HA 0.19 0.07 0.41 -0.75 4.34 4.26 1efeA10 ARG 22 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1efeA10 ARG 22 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 1efeA10 ARG 22 HG2 -0.00 0.04 -0.13 -0.04 1.67 1.53 1efeA10 ARG 22 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1efeA10 ARG 22 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1efeA10 ARG 22 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1efeA10 GLY 23 H -0.02 0.03 -0.21 -0.55 8.43 7.69 1efeA10 GLY 23 HA2 -0.21 0.19 0.60 -0.51 4.01 4.08 1efeA10 GLY 23 HA3 -0.15 -0.04 0.31 -0.51 4.01 3.63 1efeA10 PHE 24 H -0.07 0.34 -0.64 -0.55 8.34 7.42 1efeA10 PHE 24 HA -0.36 0.04 0.44 -0.75 4.62 3.98 1efeA10 PHE 24 HB2 -0.06 -0.02 0.02 -0.04 3.15 3.05 1efeA10 PHE 24 HB3 -0.08 0.16 0.04 -0.04 3.06 3.14 1efeA10 PHE 24 HD2 0.06 0.10 -0.30 -0.04 7.28 7.10 1efeA10 PHE 24 HE2 0.17 -0.02 -0.06 -0.04 7.38 7.43 1efeA10 PHE 24 HZ 0.02 -0.07 -0.03 -0.04 7.32 7.19 1efeA10 PHE 25 H -0.14 0.14 0.16 -0.55 8.34 7.95 1efeA10 PHE 25 HA -0.01 0.13 0.53 -0.75 4.62 4.51 1efeA10 PHE 25 HB2 0.12 -0.07 0.25 -0.04 3.15 3.41 1efeA10 PHE 25 HB3 0.06 -0.02 0.10 -0.04 3.06 3.16 1efeA10 PHE 25 HD2 0.03 0.02 0.03 -0.04 7.28 7.32 1efeA10 PHE 25 HE2 0.01 -0.01 0.01 -0.04 7.38 7.36 1efeA10 PHE 25 HZ 0.01 -0.04 0.02 -0.04 7.32 7.28 1efeA10 TYR 26 H 0.47 0.16 0.12 -0.55 8.29 8.49 1efeA10 TYR 26 HA 0.19 0.15 0.25 -0.75 4.56 4.40 1efeA10 TYR 26 HB2 0.36 -0.04 -0.19 -0.04 3.06 3.14 1efeA10 TYR 26 HB3 0.46 0.14 -0.16 -0.04 2.98 3.37 1efeA10 TYR 26 HD2 0.10 0.07 -0.18 -0.04 7.15 7.11 1efeA10 TYR 26 HE2 -0.00 -0.05 -0.05 -0.04 6.85 6.71 1efeA10 THR 27 H 0.18 -0.06 -0.66 -0.55 8.28 7.18 1efeA10 THR 27 HA 0.05 0.11 0.59 -0.75 4.39 4.38 1efeA10 THR 27 HB 0.02 0.05 0.02 -0.04 4.32 4.37 1efeA10 THR 27 HG23 0.10 0.03 -0.00 -0.04 1.22 1.30 1efeA10 PRO 28 HA -0.09 0.13 0.48 -0.51 4.44 4.46 1efeA10 PRO 28 HB2 -0.09 -0.22 0.13 -0.04 2.28 2.06 1efeA10 PRO 28 HB3 -0.20 0.05 0.08 -0.04 2.02 1.92 1efeA10 PRO 28 HG2 -0.06 -0.05 0.02 -0.04 2.03 1.90 1efeA10 PRO 28 HG3 -0.12 0.04 0.10 -0.04 2.03 2.01 1efeA10 PRO 28 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1efeA10 PRO 28 HD3 -0.06 0.49 0.41 -0.04 3.65 4.45 1efeA10 LYS 29 H -0.04 0.06 0.14 -0.55 8.42 8.02 1efeA10 LYS 29 HA -0.01 0.16 0.37 -0.75 4.32 4.09 1efeA10 LYS 29 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 1efeA10 LYS 29 HB3 -0.02 -0.15 0.13 -0.04 1.79 1.71 1efeA10 LYS 29 HG2 -0.00 -0.04 -0.16 -0.04 1.46 1.22 1efeA10 LYS 29 HG3 -0.00 0.09 0.02 -0.04 1.46 1.52 1efeA10 LYS 29 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1efeA10 LYS 29 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1efeA10 LYS 29 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1efeA10 LYS 29 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1efeA10 THR 30 H -0.03 -0.06 -0.12 -0.55 8.28 7.52 1efeA10 THR 30 HA -0.03 -0.11 0.26 -0.75 4.39 3.76 1efeA10 THR 30 HB -0.03 0.35 -0.26 -0.04 4.32 4.33 1efeA10 THR 30 HG23 -0.07 -0.03 0.01 -0.04 1.22 1.09 1efeA10 ARG 31 H -0.01 -0.11 -0.28 -0.55 8.46 7.51 1efeA10 ARG 31 HA 0.01 -0.03 0.25 -0.75 4.34 3.81 1efeA10 ARG 31 HB2 0.01 0.27 -0.34 -0.04 1.90 1.81 1efeA10 ARG 31 HB3 0.02 -0.14 0.19 -0.04 1.80 1.83 1efeA10 ARG 31 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 1efeA10 ARG 31 HG3 -0.00 -0.11 -0.11 -0.04 1.67 1.40 1efeA10 ARG 31 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 1efeA10 ARG 31 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 1efeA10 ARG 32 H 0.04 0.02 0.16 -0.55 8.46 8.13 1efeA10 ARG 32 HA 0.05 0.06 0.40 -0.75 4.34 4.10 1efeA10 ARG 32 HB2 0.06 -0.06 0.17 -0.04 1.90 2.03 1efeA10 ARG 32 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 1efeA10 ARG 32 HG2 0.03 -0.09 0.10 -0.04 1.67 1.67 1efeA10 ARG 32 HG3 0.02 -0.00 0.07 -0.04 1.67 1.72 1efeA10 ARG 32 HD2 0.02 0.00 0.04 -0.04 3.22 3.24 1efeA10 ARG 32 HD3 0.03 0.07 0.05 -0.04 3.22 3.32 1efeA10 TYR 33 H 0.12 0.01 -0.05 -0.55 8.29 7.81 1efeA10 TYR 33 HA 0.00 0.23 0.67 -0.75 4.56 4.71 1efeA10 TYR 33 HB2 0.00 -0.01 -0.33 -0.04 3.06 2.69 1efeA10 TYR 33 HB3 0.00 -0.12 -0.05 -0.04 2.98 2.77 1efeA10 TYR 33 HD2 0.00 0.03 -0.03 -0.04 7.15 7.10 1efeA10 TYR 33 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1efeA10 PRO 34 HA -0.11 0.09 0.54 -0.51 4.44 4.46 1efeA10 PRO 34 HB2 -0.18 -0.02 0.14 -0.04 2.28 2.18 1efeA10 PRO 34 HB3 -0.15 0.05 0.10 -0.04 2.02 1.98 1efeA10 PRO 34 HG2 -0.52 0.00 0.09 -0.04 2.03 1.57 1efeA10 PRO 34 HG3 -0.29 0.07 0.08 -0.04 2.03 1.85 1efeA10 PRO 34 HD2 -2.19 0.06 0.11 -0.04 3.68 1.62 1efeA10 PRO 34 HD3 -0.44 0.23 0.17 -0.04 3.65 3.57 1efeA10 GLY 35 H -0.00 0.45 0.10 -0.55 8.43 8.43 1efeA10 GLY 35 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 1efeA10 GLY 35 HA3 0.05 -0.02 0.29 -0.51 4.01 3.82 1efeA10 ASP 36 H -0.02 0.12 -0.18 -0.55 8.40 7.77 1efeA10 ASP 36 HA -0.01 0.17 0.56 -0.75 4.63 4.59 1efeA10 ASP 36 HB2 0.00 -0.07 -0.15 -0.04 2.71 2.45 1efeA10 ASP 36 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 1efeA10 VAL 37 H -0.01 0.16 0.09 -0.55 8.24 7.93 1efeA10 VAL 37 HA -0.01 0.12 0.54 -0.75 4.13 4.02 1efeA10 VAL 37 HB 0.00 -0.03 0.18 -0.04 2.12 2.23 1efeA10 VAL 37 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1efeA10 VAL 37 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1efeA10 LYS 38 H -0.01 0.26 0.19 -0.55 8.42 8.30 1efeA10 LYS 38 HA -0.01 0.10 0.60 -0.75 4.32 4.26 1efeA10 LYS 38 HB2 -0.01 0.12 0.09 -0.04 1.87 2.02 1efeA10 LYS 38 HB3 -0.02 0.04 0.27 -0.04 1.79 2.04 1efeA10 LYS 38 HG2 -0.02 -0.24 -0.04 -0.04 1.46 1.12 1efeA10 LYS 38 HG3 -0.01 0.05 0.04 -0.04 1.46 1.49 1efeA10 LYS 38 HD2 -0.01 0.07 0.02 -0.04 1.69 1.73 1efeA10 LYS 38 HD3 -0.03 0.01 0.06 -0.04 1.68 1.68 1efeA10 LYS 38 HE2 -0.03 -0.09 0.01 -0.04 2.99 2.84 1efeA10 LYS 38 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1efeA10 ARG 39 H -0.01 0.34 0.16 -0.55 8.46 8.40 1efeA10 ARG 39 HA -0.01 0.15 0.61 -0.75 4.34 4.34 1efeA10 ARG 39 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 1efeA10 ARG 39 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.86 1efeA10 ARG 39 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 1efeA10 ARG 39 HG3 -0.00 0.11 -0.12 -0.04 1.67 1.62 1efeA10 ARG 39 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1efeA10 ARG 39 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1efeA10 GLY 40 H -0.02 0.12 -0.50 -0.55 8.43 7.48 1efeA10 GLY 40 HA2 -0.02 0.11 0.38 -0.51 4.01 3.97 1efeA10 GLY 40 HA3 -0.02 0.09 0.27 -0.51 4.01 3.84 1efeA10 ILE 41 H -0.03 0.16 -0.19 -0.55 8.25 7.63 1efeA10 ILE 41 HA -0.05 0.13 0.45 -0.75 4.18 3.96 1efeA10 ILE 41 HB -0.13 0.07 0.04 -0.04 1.89 1.82 1efeA10 ILE 41 HG12 -0.04 0.02 0.12 -0.04 1.49 1.54 1efeA10 ILE 41 HG13 -0.04 0.03 -0.02 -0.04 1.21 1.14 1efeA10 ILE 41 HG23 -0.08 -0.01 0.03 -0.04 0.93 0.82 1efeA10 ILE 41 HD13 -0.11 0.03 0.03 -0.04 0.88 0.78 1efeA10 VAL 42 H -0.02 0.02 -0.25 -0.55 8.24 7.45 1efeA10 VAL 42 HA -0.01 0.11 0.44 -0.75 4.13 3.92 1efeA10 VAL 42 HB -0.01 -0.04 0.20 -0.04 2.12 2.24 1efeA10 VAL 42 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 1efeA10 VAL 42 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1efeA10 GLU 43 H -0.02 0.92 0.00 -0.55 8.60 8.96 1efeA10 GLU 43 HA -0.02 -0.03 0.39 -0.75 4.29 3.87 1efeA10 GLU 43 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1efeA10 GLU 43 HB3 -0.02 0.07 0.14 -0.04 1.99 2.13 1efeA10 GLU 43 HG2 -0.03 0.02 -0.15 -0.04 2.34 2.14 1efeA10 GLU 43 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 1efeA10 GLN 44 H -0.02 0.31 -0.57 -0.55 8.47 7.64 1efeA10 GLN 44 HA -0.02 -0.01 0.40 -0.75 4.36 3.98 1efeA10 GLN 44 HB2 -0.02 0.09 0.18 -0.04 2.15 2.36 1efeA10 GLN 44 HB3 -0.02 0.21 0.17 -0.04 2.02 2.34 1efeA10 GLN 44 HG2 0.00 0.02 -0.18 -0.04 2.40 2.20 1efeA10 GLN 44 HG3 -0.00 -0.04 0.05 -0.04 2.39 2.35 1efeA10 GLN 44 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1efeA10 GLN 44 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1efeA10 CYS 45 H -0.01 0.34 -0.21 -0.55 8.50 8.08 1efeA10 CYS 45 HA 0.02 0.25 0.55 -0.75 4.58 4.65 1efeA10 CYS 45 HB2 0.01 0.14 0.17 -0.04 2.97 3.25 1efeA10 CYS 45 HB3 0.04 -0.10 0.13 -0.04 2.97 3.00 1efeA10 CYS 46 H -0.03 0.22 -0.39 -0.55 8.50 7.75 1efeA10 CYS 46 HA -0.07 -0.05 0.31 -0.75 4.58 4.02 1efeA10 CYS 46 HB2 -0.06 0.19 0.17 -0.04 2.97 3.23 1efeA10 CYS 46 HB3 -0.08 -0.07 -0.01 -0.04 2.97 2.77 1efeA10 THR 47 H -0.07 0.37 -0.17 -0.55 8.28 7.86 1efeA10 THR 47 HA -0.15 0.00 0.45 -0.75 4.39 3.94 1efeA10 THR 47 HB -0.05 -0.06 0.03 -0.04 4.32 4.21 1efeA10 THR 47 HG23 -0.05 -0.04 0.01 -0.04 1.22 1.10 1efeA10 SER 48 H -0.03 0.38 -0.15 -0.55 8.46 8.10 1efeA10 SER 48 HA 0.05 0.11 0.82 -0.75 4.49 4.72 1efeA10 SER 48 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 1efeA10 SER 48 HB3 0.01 -0.04 -0.14 -0.04 3.93 3.72 1efeA10 ILE 49 H 0.11 0.08 0.10 -0.55 8.25 7.98 1efeA10 ILE 49 HA 0.13 0.08 0.48 -0.75 4.18 4.11 1efeA10 ILE 49 HB 0.04 -0.06 0.13 -0.04 1.89 1.96 1efeA10 ILE 49 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.40 1efeA10 ILE 49 HG13 0.18 -0.03 0.04 -0.04 1.21 1.36 1efeA10 ILE 49 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 1efeA10 ILE 49 HD13 -0.06 0.00 0.02 -0.04 0.88 0.80 1efeA10 CYS 50 H 0.06 0.12 0.25 -0.55 8.50 8.38 1efeA10 CYS 50 HA 0.05 0.10 0.64 -0.75 4.58 4.63 1efeA10 CYS 50 HB2 0.05 -0.01 0.15 -0.04 2.97 3.13 1efeA10 CYS 50 HB3 0.08 -0.02 0.02 -0.04 2.97 3.01 1efeA10 SER 51 H 0.07 0.12 0.16 -0.55 8.46 8.26 1efeA10 SER 51 HA 0.05 0.15 0.55 -0.75 4.49 4.49 1efeA10 SER 51 HB2 0.07 -0.01 0.11 -0.04 3.95 4.08 1efeA10 SER 51 HB3 0.05 0.13 0.13 -0.04 3.93 4.20 1efeA10 LEU 52 H 0.05 0.23 0.20 -0.55 8.37 8.30 1efeA10 LEU 52 HA 0.04 0.10 0.37 -0.75 4.35 4.11 1efeA10 LEU 52 HB2 0.02 0.08 0.14 -0.04 1.64 1.85 1efeA10 LEU 52 HB3 0.05 -0.02 0.11 -0.04 1.64 1.74 1efeA10 LEU 52 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 1efeA10 LEU 52 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1efeA10 LEU 52 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1efeA10 TYR 53 H 0.17 0.06 -0.22 -0.55 8.29 7.75 1efeA10 TYR 53 HA -0.00 0.12 0.36 -0.75 4.56 4.28 1efeA10 TYR 53 HB2 -0.00 0.02 0.09 -0.04 3.06 3.13 1efeA10 TYR 53 HB3 -0.00 -0.06 0.04 -0.04 2.98 2.92 1efeA10 TYR 53 HD2 -0.02 -0.00 -0.22 -0.04 7.15 6.87 1efeA10 TYR 53 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1efeA10 GLN 54 H 0.20 0.10 -0.27 -0.55 8.47 7.96 1efeA10 GLN 54 HA 0.02 0.08 0.42 -0.75 4.36 4.13 1efeA10 GLN 54 HB2 0.17 0.09 0.13 -0.04 2.15 2.50 1efeA10 GLN 54 HB3 0.23 0.03 0.01 -0.04 2.02 2.25 1efeA10 GLN 54 HG2 0.10 0.05 0.02 -0.04 2.40 2.53 1efeA10 GLN 54 HG3 0.16 -0.09 0.03 -0.04 2.39 2.45 1efeA10 GLN 54 HE21 0.05 -0.02 0.04 -0.04 6.97 6.99 1efeA10 GLN 54 HE22 0.05 0.05 0.04 -0.04 7.69 7.79 1efeA10 LEU 55 H 0.12 0.35 -0.19 -0.55 8.37 8.10 1efeA10 LEU 55 HA 0.34 0.01 0.35 -0.75 4.35 4.29 1efeA10 LEU 55 HB2 0.05 0.09 0.15 -0.04 1.64 1.90 1efeA10 LEU 55 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 1efeA10 LEU 55 HG 0.12 0.06 -0.03 -0.04 1.64 1.75 1efeA10 LEU 55 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.76 1efeA10 LEU 55 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 1efeA10 GLU 56 H -0.00 0.55 -0.15 -0.55 8.60 8.44 1efeA10 GLU 56 HA -0.02 0.05 0.32 -0.75 4.29 3.88 1efeA10 GLU 56 HB2 -0.16 0.08 0.13 -0.04 2.09 2.10 1efeA10 GLU 56 HB3 -0.11 0.00 -0.02 -0.04 1.99 1.83 1efeA10 GLU 56 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 1efeA10 GLU 56 HG3 -0.03 0.09 0.08 -0.04 2.34 2.44 1efeA10 ASN 57 H -0.14 0.35 -0.33 -0.55 8.53 7.85 1efeA10 ASN 57 HA -0.13 0.03 0.38 -0.75 4.76 4.29 1efeA10 ASN 57 HB2 -0.26 0.04 0.14 -0.04 2.88 2.77 1efeA10 ASN 57 HB3 -0.35 0.12 0.19 -0.04 2.79 2.71 1efeA10 ASN 57 HD21 -0.47 -0.01 -0.04 -0.04 7.03 6.47 1efeA10 ASN 57 HD22 -0.18 -0.03 -0.06 -0.04 7.74 7.43 1efeA10 TYR 58 H -0.07 0.47 -0.15 -0.55 8.29 7.99 1efeA10 TYR 58 HA 0.04 -0.01 0.36 -0.75 4.56 4.21 1efeA10 TYR 58 HB2 0.21 0.18 0.17 -0.04 3.06 3.57 1efeA10 TYR 58 HB3 0.15 -0.05 -0.02 -0.04 2.98 3.02 1efeA10 TYR 58 HD2 0.02 0.01 -0.06 -0.04 7.15 7.07 1efeA10 TYR 58 HE2 0.02 -0.07 -0.07 -0.04 6.85 6.69 1efeA10 CYS 59 H 0.23 0.39 -0.27 -0.55 8.50 8.30 1efeA10 CYS 59 HA 0.38 -0.02 0.60 -0.75 4.58 4.78 1efeA10 CYS 59 HB2 -0.01 -0.04 0.04 -0.04 2.97 2.91 1efeA10 CYS 59 HB3 0.02 0.11 0.04 -0.04 2.97 3.09 1efeA10 ASN 60 H 0.08 0.35 -0.34 -0.55 8.53 8.07 1efeA10 ASN 60 HA 0.06 0.05 0.30 -0.75 4.76 4.41 1efeA10 ASN 60 HB2 -0.01 0.08 0.22 -0.04 2.88 3.13 1efeA10 ASN 60 HB3 0.00 -0.10 0.08 -0.04 2.79 2.73 1efeA10 ASN 60 HD21 -0.12 -0.08 -0.23 -0.04 7.03 6.56 1efeA10 ASN 60 HD22 -0.09 -0.07 -0.12 -0.04 7.74 7.42