============================================================================= 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 -17.463 -3.783 -7.384 -99.200 -91.000 HIS 5 0.900 -17.280 10.313 -5.230 -99.200 -91.000 HIS 10 0.900 -22.242 8.568 3.000 -99.200 -91.000 TYR 16 0.840 -14.770 7.051 14.844 -99.200 -91.000 PHE 24 1.000 -7.454 7.263 12.754 -99.200 -91.000 PHE 25 1.000 -1.848 13.439 14.182 -99.200 -91.000 TYR 26 0.840 -8.821 12.729 9.372 -99.200 -91.000 TYR 33 0.840 -4.582 31.269 14.746 -99.200 -91.000 TYR 53 0.840 -0.350 4.583 -0.601 -99.200 -91.000 TYR 58 0.840 -6.380 10.664 4.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA11 PHE 1 HA 0.00 -0.05 0.20 -0.75 4.62 4.02 1efeA11 PHE 1 HB2 0.00 -0.01 0.06 -0.04 3.15 3.17 1efeA11 PHE 1 HB3 0.00 -0.02 0.14 -0.04 3.06 3.14 1efeA11 PHE 1 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.20 1efeA11 PHE 1 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1efeA11 PHE 1 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 1efeA11 VAL 2 H -0.20 0.16 0.14 -0.55 8.24 7.79 1efeA11 VAL 2 HA -0.05 0.18 0.87 -0.75 4.13 4.37 1efeA11 VAL 2 HB -0.03 -0.12 0.07 -0.04 2.12 2.01 1efeA11 VAL 2 HG13 0.03 0.02 -0.27 -0.04 0.97 0.71 1efeA11 VAL 2 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.83 1efeA11 ASN 3 H -0.07 0.12 0.07 -0.55 8.53 8.10 1efeA11 ASN 3 HA -0.15 0.16 0.57 -0.75 4.76 4.59 1efeA11 ASN 3 HB2 -0.13 -0.00 0.14 -0.04 2.88 2.84 1efeA11 ASN 3 HB3 -0.25 0.10 -0.27 -0.04 2.79 2.33 1efeA11 ASN 3 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 1efeA11 ASN 3 HD22 0.03 0.00 -0.06 -0.04 7.74 7.67 1efeA11 GLN 4 H -0.06 0.06 0.05 -0.55 8.47 7.97 1efeA11 GLN 4 HA -0.01 0.11 0.54 -0.75 4.36 4.25 1efeA11 GLN 4 HB2 -0.03 0.01 -0.02 -0.04 2.15 2.07 1efeA11 GLN 4 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 1efeA11 GLN 4 HG2 -0.02 0.06 0.01 -0.04 2.40 2.41 1efeA11 GLN 4 HG3 -0.02 -0.18 0.08 -0.04 2.39 2.23 1efeA11 GLN 4 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1efeA11 GLN 4 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 1efeA11 HIS 5 H 0.15 0.10 0.13 -0.55 8.41 8.24 1efeA11 HIS 5 HA -0.02 0.07 0.48 -0.75 4.63 4.41 1efeA11 HIS 5 HB2 -0.06 -0.09 0.12 -0.04 3.26 3.20 1efeA11 HIS 5 HB3 -0.02 0.11 -0.13 -0.04 3.20 3.11 1efeA11 HIS 5 HD2 -0.00 0.38 -0.34 -0.04 6.97 6.97 1efeA11 HIS 5 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1efeA11 LEU 6 H 0.03 0.16 0.10 -0.55 8.37 8.11 1efeA11 LEU 6 HA 0.08 0.08 0.41 -0.75 4.35 4.16 1efeA11 LEU 6 HB2 0.06 -0.03 0.21 -0.04 1.64 1.84 1efeA11 LEU 6 HB3 0.07 -0.01 0.07 -0.04 1.64 1.72 1efeA11 LEU 6 HG 0.01 0.10 -0.08 -0.04 1.64 1.63 1efeA11 LEU 6 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 1efeA11 LEU 6 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 1efeA11 CYS 7 H 0.10 0.43 0.08 -0.55 8.50 8.56 1efeA11 CYS 7 HA 0.05 0.14 0.61 -0.75 4.58 4.63 1efeA11 CYS 7 HB2 0.07 0.05 -0.50 -0.04 2.97 2.55 1efeA11 CYS 7 HB3 0.04 -0.01 -0.10 -0.04 2.97 2.86 1efeA11 GLY 8 H 0.04 0.14 0.11 -0.55 8.43 8.18 1efeA11 GLY 8 HA2 0.03 0.09 0.34 -0.51 4.01 3.97 1efeA11 GLY 8 HA3 0.07 0.05 0.43 -0.51 4.01 4.06 1efeA11 SER 9 H 0.07 0.17 0.23 -0.55 8.46 8.38 1efeA11 SER 9 HA -0.02 0.10 0.49 -0.75 4.49 4.31 1efeA11 SER 9 HB2 -0.08 0.05 0.09 -0.04 3.95 3.97 1efeA11 SER 9 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1efeA11 HIS 10 H 0.18 0.17 -0.01 -0.55 8.41 8.21 1efeA11 HIS 10 HA 0.02 0.05 0.38 -0.75 4.63 4.32 1efeA11 HIS 10 HB2 0.03 0.21 0.23 -0.04 3.26 3.68 1efeA11 HIS 10 HB3 0.03 0.03 -0.00 -0.04 3.20 3.21 1efeA11 HIS 10 HD2 0.02 0.01 0.00 -0.04 6.97 6.96 1efeA11 HIS 10 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 1efeA11 LEU 11 H 0.11 0.38 -0.55 -0.55 8.37 7.76 1efeA11 LEU 11 HA 0.07 0.04 0.19 -0.75 4.35 3.90 1efeA11 LEU 11 HB2 0.05 -0.04 -0.54 -0.04 1.64 1.07 1efeA11 LEU 11 HB3 0.02 0.10 -0.16 -0.04 1.64 1.56 1efeA11 LEU 11 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 1efeA11 LEU 11 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 1efeA11 LEU 11 HD23 -0.08 0.01 -0.30 -0.04 0.89 0.48 1efeA11 VAL 12 H 0.02 0.22 -0.28 -0.55 8.24 7.65 1efeA11 VAL 12 HA 0.04 0.06 0.36 -0.75 4.13 3.85 1efeA11 VAL 12 HB -0.00 0.06 0.13 -0.04 2.12 2.27 1efeA11 VAL 12 HG13 0.06 0.01 -0.09 -0.04 0.97 0.91 1efeA11 VAL 12 HG23 -0.03 -0.00 0.01 -0.04 0.95 0.88 1efeA11 GLU 13 H 0.01 0.42 -0.16 -0.55 8.60 8.33 1efeA11 GLU 13 HA 0.03 0.02 0.36 -0.75 4.29 3.95 1efeA11 GLU 13 HB2 -0.03 0.06 0.14 -0.04 2.09 2.22 1efeA11 GLU 13 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.91 1efeA11 GLU 13 HG2 -0.07 -0.02 0.03 -0.04 2.34 2.24 1efeA11 GLU 13 HG3 -0.06 0.08 0.10 -0.04 2.34 2.41 1efeA11 ALA 14 H 0.07 0.57 -0.26 -0.55 8.40 8.23 1efeA11 ALA 14 HA 0.06 0.01 0.38 -0.75 4.34 4.03 1efeA11 ALA 14 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 1efeA11 LEU 15 H 0.08 0.51 -0.18 -0.55 8.37 8.22 1efeA11 LEU 15 HA -0.01 -0.02 0.39 -0.75 4.35 3.95 1efeA11 LEU 15 HB2 0.07 0.14 0.20 -0.04 1.64 2.01 1efeA11 LEU 15 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1efeA11 LEU 15 HG 0.04 0.14 0.10 -0.04 1.64 1.88 1efeA11 LEU 15 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.66 1efeA11 LEU 15 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1efeA11 TYR 16 H 0.29 0.46 -0.12 -0.55 8.29 8.37 1efeA11 TYR 16 HA 0.11 -0.03 0.40 -0.75 4.56 4.28 1efeA11 TYR 16 HB2 0.02 0.11 0.16 -0.04 3.06 3.31 1efeA11 TYR 16 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 1efeA11 TYR 16 HD2 0.02 0.15 0.02 -0.04 7.15 7.31 1efeA11 TYR 16 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.75 1efeA11 LEU 17 H 0.16 0.40 -0.16 -0.55 8.37 8.21 1efeA11 LEU 17 HA 0.08 0.03 0.36 -0.75 4.35 4.07 1efeA11 LEU 17 HB2 0.06 0.05 0.14 -0.04 1.64 1.85 1efeA11 LEU 17 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.60 1efeA11 LEU 17 HG 0.09 -0.02 0.06 -0.04 1.64 1.72 1efeA11 LEU 17 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1efeA11 LEU 17 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.88 1efeA11 VAL 18 H 0.05 0.55 -0.15 -0.55 8.24 8.14 1efeA11 VAL 18 HA 0.02 0.01 0.44 -0.75 4.13 3.84 1efeA11 VAL 18 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 1efeA11 VAL 18 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 1efeA11 VAL 18 HG23 0.02 -0.08 0.01 -0.04 0.95 0.86 1efeA11 CYS 19 H 0.00 0.39 0.07 -0.55 8.50 8.41 1efeA11 CYS 19 HA 0.01 0.04 0.53 -0.75 4.58 4.40 1efeA11 CYS 19 HB2 0.02 0.16 0.27 -0.04 2.97 3.37 1efeA11 CYS 19 HB3 0.15 -0.06 0.09 -0.04 2.97 3.10 1efeA11 GLY 20 H 0.08 0.19 0.16 -0.55 8.43 8.32 1efeA11 GLY 20 HA2 0.09 -0.02 0.39 -0.51 4.01 3.96 1efeA11 GLY 20 HA3 0.07 0.08 0.45 -0.51 4.01 4.09 1efeA11 GLU 21 H 0.17 0.10 -0.10 -0.55 8.60 8.22 1efeA11 GLU 21 HA -0.00 0.17 0.84 -0.75 4.29 4.55 1efeA11 GLU 21 HB2 0.17 0.01 -0.04 -0.04 2.09 2.19 1efeA11 GLU 21 HB3 0.04 -0.15 0.06 -0.04 1.99 1.89 1efeA11 GLU 21 HG2 0.03 0.00 -0.02 -0.04 2.34 2.31 1efeA11 GLU 21 HG3 0.06 0.24 -0.64 -0.04 2.34 1.96 1efeA11 ARG 22 H -0.09 0.17 0.11 -0.55 8.46 8.09 1efeA11 ARG 22 HA -0.52 0.24 0.68 -0.75 4.34 3.99 1efeA11 ARG 22 HB2 -0.09 -0.02 0.05 -0.04 1.90 1.79 1efeA11 ARG 22 HB3 -0.13 0.04 0.10 -0.04 1.80 1.76 1efeA11 ARG 22 HG2 -0.16 0.06 -0.08 -0.04 1.67 1.45 1efeA11 ARG 22 HG3 -0.10 -0.05 -0.18 -0.04 1.67 1.30 1efeA11 ARG 22 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1efeA11 ARG 22 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 1efeA11 GLY 23 H -0.11 0.01 -0.25 -0.55 8.43 7.53 1efeA11 GLY 23 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 1efeA11 GLY 23 HA3 0.01 0.05 0.28 -0.51 4.01 3.84 1efeA11 PHE 24 H -0.04 0.05 -0.20 -0.55 8.34 7.59 1efeA11 PHE 24 HA -0.24 0.02 0.52 -0.75 4.62 4.17 1efeA11 PHE 24 HB2 -0.21 0.18 0.17 -0.04 3.15 3.25 1efeA11 PHE 24 HB3 -0.12 0.12 0.02 -0.04 3.06 3.04 1efeA11 PHE 24 HD2 0.00 -0.02 -0.08 -0.04 7.28 7.14 1efeA11 PHE 24 HE2 -0.05 -0.11 0.01 -0.04 7.38 7.19 1efeA11 PHE 24 HZ -0.24 -0.08 -0.04 -0.04 7.32 6.92 1efeA11 PHE 25 H -0.58 0.13 0.18 -0.55 8.34 7.52 1efeA11 PHE 25 HA -0.05 0.16 0.49 -0.75 4.62 4.46 1efeA11 PHE 25 HB2 0.02 -0.01 0.01 -0.04 3.15 3.14 1efeA11 PHE 25 HB3 -0.00 0.06 0.07 -0.04 3.06 3.14 1efeA11 PHE 25 HD2 0.04 0.06 -0.20 -0.04 7.28 7.14 1efeA11 PHE 25 HE2 0.02 0.15 0.08 -0.04 7.38 7.59 1efeA11 PHE 25 HZ 0.02 -0.02 0.03 -0.04 7.32 7.30 1efeA11 TYR 26 H -0.37 0.03 -0.17 -0.55 8.29 7.24 1efeA11 TYR 26 HA -0.02 -0.03 0.31 -0.75 4.56 4.06 1efeA11 TYR 26 HB2 0.28 0.06 -0.34 -0.04 3.06 3.02 1efeA11 TYR 26 HB3 0.11 0.12 0.15 -0.04 2.98 3.32 1efeA11 TYR 26 HD2 0.04 0.06 -0.11 -0.04 7.15 7.10 1efeA11 TYR 26 HE2 -0.16 -0.07 -0.06 -0.04 6.85 6.52 1efeA11 THR 27 H 0.35 0.14 0.03 -0.55 8.28 8.25 1efeA11 THR 27 HA 0.24 0.10 0.68 -0.75 4.39 4.66 1efeA11 THR 27 HB 0.23 -0.03 -0.08 -0.04 4.32 4.39 1efeA11 THR 27 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 1efeA11 PRO 28 HA 0.09 0.08 0.38 -0.51 4.44 4.47 1efeA11 PRO 28 HB2 0.06 -0.19 0.09 -0.04 2.28 2.20 1efeA11 PRO 28 HB3 0.06 0.05 0.12 -0.04 2.02 2.21 1efeA11 PRO 28 HG2 0.06 0.11 -0.15 -0.04 2.03 2.01 1efeA11 PRO 28 HG3 0.07 0.05 0.04 -0.04 2.03 2.15 1efeA11 PRO 28 HD2 0.10 0.19 0.17 -0.04 3.68 4.10 1efeA11 PRO 28 HD3 0.12 0.10 0.15 -0.04 3.65 3.98 1efeA11 LYS 29 H 0.05 0.06 0.12 -0.55 8.42 8.09 1efeA11 LYS 29 HA 0.02 0.16 0.45 -0.75 4.32 4.19 1efeA11 LYS 29 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 1efeA11 LYS 29 HB3 0.03 0.00 0.13 -0.04 1.79 1.92 1efeA11 LYS 29 HG2 0.04 -0.14 0.12 -0.04 1.46 1.44 1efeA11 LYS 29 HG3 0.03 0.02 -0.13 -0.04 1.46 1.33 1efeA11 LYS 29 HD2 0.03 0.05 0.00 -0.04 1.69 1.72 1efeA11 LYS 29 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1efeA11 LYS 29 HE2 0.04 -0.07 0.01 -0.04 2.99 2.93 1efeA11 LYS 29 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1efeA11 THR 30 H 0.03 -0.05 -0.25 -0.55 8.28 7.47 1efeA11 THR 30 HA -0.02 0.23 0.50 -0.75 4.39 4.34 1efeA11 THR 30 HB 0.03 -0.15 0.04 -0.04 4.32 4.19 1efeA11 THR 30 HG23 -0.04 -0.04 0.00 -0.04 1.22 1.11 1efeA11 ARG 31 H 0.06 0.12 0.08 -0.55 8.46 8.17 1efeA11 ARG 31 HA 0.18 0.02 0.27 -0.75 4.34 4.06 1efeA11 ARG 31 HB2 0.05 0.22 -0.33 -0.04 1.90 1.81 1efeA11 ARG 31 HB3 0.08 0.01 0.22 -0.04 1.80 2.07 1efeA11 ARG 31 HG2 0.07 -0.11 -0.03 -0.04 1.67 1.56 1efeA11 ARG 31 HG3 0.06 0.01 -0.06 -0.04 1.67 1.64 1efeA11 ARG 31 HD2 0.07 -0.00 0.01 -0.04 3.22 3.25 1efeA11 ARG 31 HD3 0.12 0.03 0.02 -0.04 3.22 3.36 1efeA11 ARG 32 H -0.13 0.00 -0.32 -0.55 8.46 7.46 1efeA11 ARG 32 HA -0.10 0.16 0.51 -0.75 4.34 4.15 1efeA11 ARG 32 HB2 -0.32 -0.07 0.13 -0.04 1.90 1.60 1efeA11 ARG 32 HB3 -0.23 0.02 0.10 -0.04 1.80 1.65 1efeA11 ARG 32 HG2 -0.09 0.02 -0.22 -0.04 1.67 1.35 1efeA11 ARG 32 HG3 -0.11 -0.01 -0.01 -0.04 1.67 1.50 1efeA11 ARG 32 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.05 1efeA11 ARG 32 HD3 -0.06 0.07 -0.05 -0.04 3.22 3.14 1efeA11 TYR 33 H 0.04 0.53 0.13 -0.55 8.29 8.45 1efeA11 TYR 33 HA 0.00 0.16 0.69 -0.75 4.56 4.66 1efeA11 TYR 33 HB2 0.01 -0.07 -0.20 -0.04 3.06 2.75 1efeA11 TYR 33 HB3 0.01 0.10 -0.10 -0.04 2.98 2.94 1efeA11 TYR 33 HD2 0.00 -0.06 -0.12 -0.04 7.15 6.94 1efeA11 TYR 33 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73 1efeA11 PRO 34 HA 0.05 0.08 0.63 -0.51 4.44 4.68 1efeA11 PRO 34 HB2 0.04 0.04 -0.00 -0.04 2.28 2.32 1efeA11 PRO 34 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 1efeA11 PRO 34 HG2 0.07 0.04 0.10 -0.04 2.03 2.19 1efeA11 PRO 34 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1efeA11 PRO 34 HD2 0.22 0.10 0.20 -0.04 3.68 4.16 1efeA11 PRO 34 HD3 0.15 0.16 0.19 -0.04 3.65 4.10 1efeA11 GLY 35 H 0.04 0.14 0.22 -0.55 8.43 8.28 1efeA11 GLY 35 HA2 0.02 0.01 0.32 -0.51 4.01 3.86 1efeA11 GLY 35 HA3 0.03 0.14 0.64 -0.51 4.01 4.30 1efeA11 ASP 36 H 0.05 0.06 -0.01 -0.55 8.40 7.95 1efeA11 ASP 36 HA 0.04 0.06 0.45 -0.75 4.63 4.42 1efeA11 ASP 36 HB2 0.06 0.02 0.16 -0.04 2.71 2.91 1efeA11 ASP 36 HB3 0.06 -0.07 0.06 -0.04 2.70 2.71 1efeA11 VAL 37 H 0.03 0.12 0.03 -0.55 8.24 7.87 1efeA11 VAL 37 HA 0.02 0.12 0.61 -0.75 4.13 4.13 1efeA11 VAL 37 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 1efeA11 VAL 37 HG13 0.01 -0.02 0.07 -0.04 0.97 0.99 1efeA11 VAL 37 HG23 0.02 0.06 -0.32 -0.04 0.95 0.67 1efeA11 LYS 38 H 0.03 0.32 0.11 -0.55 8.42 8.33 1efeA11 LYS 38 HA 0.03 0.07 0.62 -0.75 4.32 4.28 1efeA11 LYS 38 HB2 0.02 0.16 -0.23 -0.04 1.87 1.78 1efeA11 LYS 38 HB3 0.03 0.00 -0.06 -0.04 1.79 1.73 1efeA11 LYS 38 HG2 0.03 0.05 -0.05 -0.04 1.46 1.45 1efeA11 LYS 38 HG3 0.03 -0.04 -0.14 -0.04 1.46 1.27 1efeA11 LYS 38 HD2 0.02 -0.22 0.19 -0.04 1.69 1.64 1efeA11 LYS 38 HD3 0.02 0.14 0.10 -0.04 1.68 1.90 1efeA11 LYS 38 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 1efeA11 LYS 38 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1efeA11 ARG 39 H 0.03 0.01 0.16 -0.55 8.46 8.11 1efeA11 ARG 39 HA 0.05 0.25 0.69 -0.75 4.34 4.58 1efeA11 ARG 39 HB2 0.04 -0.16 0.03 -0.04 1.90 1.77 1efeA11 ARG 39 HB3 0.07 -0.02 0.04 -0.04 1.80 1.84 1efeA11 ARG 39 HG2 0.07 0.17 0.10 -0.04 1.67 1.98 1efeA11 ARG 39 HG3 0.04 -0.07 -0.68 -0.04 1.67 0.92 1efeA11 ARG 39 HD2 0.04 0.08 -0.05 -0.04 3.22 3.24 1efeA11 ARG 39 HD3 0.04 -0.12 -0.06 -0.04 3.22 3.04 1efeA11 GLY 40 H 0.03 0.05 0.16 -0.55 8.43 8.12 1efeA11 GLY 40 HA2 0.03 0.06 0.42 -0.51 4.01 4.01 1efeA11 GLY 40 HA3 0.03 0.29 0.67 -0.51 4.01 4.49 1efeA11 ILE 41 H 0.01 0.37 -0.61 -0.55 8.25 7.47 1efeA11 ILE 41 HA 0.00 0.13 0.39 -0.75 4.18 3.95 1efeA11 ILE 41 HB -0.05 -0.07 0.04 -0.04 1.89 1.78 1efeA11 ILE 41 HG12 -0.10 0.04 0.00 -0.04 1.49 1.38 1efeA11 ILE 41 HG13 -0.05 0.04 0.03 -0.04 1.21 1.19 1efeA11 ILE 41 HG23 -0.63 0.02 -0.07 -0.04 0.93 0.21 1efeA11 ILE 41 HD13 -0.37 0.03 -0.05 -0.04 0.88 0.45 1efeA11 VAL 42 H 0.02 0.06 -0.16 -0.55 8.24 7.61 1efeA11 VAL 42 HA 0.02 0.16 0.40 -0.75 4.13 3.96 1efeA11 VAL 42 HB 0.03 -0.13 0.06 -0.04 2.12 2.04 1efeA11 VAL 42 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 1efeA11 VAL 42 HG23 0.03 0.04 0.01 -0.04 0.95 0.98 1efeA11 GLU 43 H 0.03 -0.07 -0.37 -0.55 8.60 7.64 1efeA11 GLU 43 HA 0.03 0.06 0.36 -0.75 4.29 3.98 1efeA11 GLU 43 HB2 0.03 0.09 0.15 -0.04 2.09 2.31 1efeA11 GLU 43 HB3 0.02 0.08 0.01 -0.04 1.99 2.06 1efeA11 GLU 43 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 1efeA11 GLU 43 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 1efeA11 GLN 44 H 0.04 0.40 -0.27 -0.55 8.47 8.10 1efeA11 GLN 44 HA 0.05 0.01 0.39 -0.75 4.36 4.05 1efeA11 GLN 44 HB2 0.06 0.02 0.14 -0.04 2.15 2.34 1efeA11 GLN 44 HB3 0.08 0.16 0.20 -0.04 2.02 2.42 1efeA11 GLN 44 HG2 0.08 0.01 -0.19 -0.04 2.40 2.26 1efeA11 GLN 44 HG3 0.06 -0.02 0.03 -0.04 2.39 2.42 1efeA11 GLN 44 HE21 0.08 -0.03 -0.04 -0.04 6.97 6.94 1efeA11 GLN 44 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.72 1efeA11 CYS 45 H 0.06 0.36 -0.11 -0.55 8.50 8.26 1efeA11 CYS 45 HA 0.08 0.20 0.61 -0.75 4.58 4.71 1efeA11 CYS 45 HB2 0.07 0.07 0.14 -0.04 2.97 3.20 1efeA11 CYS 45 HB3 0.08 -0.15 0.09 -0.04 2.97 2.95 1efeA11 CYS 46 H 0.06 0.46 -0.13 -0.55 8.50 8.34 1efeA11 CYS 46 HA 0.06 -0.06 0.29 -0.75 4.58 4.12 1efeA11 CYS 46 HB2 0.03 0.08 0.19 -0.04 2.97 3.23 1efeA11 CYS 46 HB3 0.01 -0.02 -0.05 -0.04 2.97 2.87 1efeA11 THR 47 H 0.05 0.38 -0.24 -0.55 8.28 7.92 1efeA11 THR 47 HA 0.02 0.00 0.46 -0.75 4.39 4.11 1efeA11 THR 47 HB 0.04 0.06 0.13 -0.04 4.32 4.51 1efeA11 THR 47 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 1efeA11 SER 48 H 0.08 0.31 -0.10 -0.55 8.46 8.21 1efeA11 SER 48 HA 0.14 0.14 0.80 -0.75 4.49 4.82 1efeA11 SER 48 HB2 0.04 0.05 0.00 -0.04 3.95 4.00 1efeA11 SER 48 HB3 0.03 -0.02 0.02 -0.04 3.93 3.92 1efeA11 ILE 49 H -0.04 0.09 0.09 -0.55 8.25 7.84 1efeA11 ILE 49 HA -0.24 0.02 0.49 -0.75 4.18 3.70 1efeA11 ILE 49 HB -0.15 -0.06 0.12 -0.04 1.89 1.76 1efeA11 ILE 49 HG12 -1.35 0.01 -0.11 -0.04 1.49 -0.00 1efeA11 ILE 49 HG13 -0.46 -0.05 0.04 -0.04 1.21 0.70 1efeA11 ILE 49 HG23 -0.21 0.06 -0.19 -0.04 0.93 0.55 1efeA11 ILE 49 HD13 -0.18 0.04 0.01 -0.04 0.88 0.71 1efeA11 CYS 50 H -0.02 0.07 0.25 -0.55 8.50 8.25 1efeA11 CYS 50 HA 0.02 0.03 0.46 -0.75 4.58 4.33 1efeA11 CYS 50 HB2 0.06 -0.04 0.20 -0.04 2.97 3.15 1efeA11 CYS 50 HB3 0.08 -0.00 -0.00 -0.04 2.97 3.01 1efeA11 SER 51 H 0.01 0.07 0.18 -0.55 8.46 8.17 1efeA11 SER 51 HA -0.03 0.21 0.52 -0.75 4.49 4.43 1efeA11 SER 51 HB2 0.00 -0.02 0.16 -0.04 3.95 4.04 1efeA11 SER 51 HB3 -0.01 0.15 0.13 -0.04 3.93 4.16 1efeA11 LEU 52 H -0.01 0.22 0.17 -0.55 8.37 8.20 1efeA11 LEU 52 HA -0.03 0.13 0.38 -0.75 4.35 4.07 1efeA11 LEU 52 HB2 -0.02 0.08 0.15 -0.04 1.64 1.81 1efeA11 LEU 52 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 1efeA11 LEU 52 HG -0.03 -0.02 -0.19 -0.04 1.64 1.36 1efeA11 LEU 52 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1efeA11 LEU 52 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1efeA11 TYR 53 H 0.09 0.08 -0.18 -0.55 8.29 7.73 1efeA11 TYR 53 HA -0.09 0.12 0.35 -0.75 4.56 4.18 1efeA11 TYR 53 HB2 -0.06 0.04 0.08 -0.04 3.06 3.08 1efeA11 TYR 53 HB3 -0.08 -0.05 0.04 -0.04 2.98 2.85 1efeA11 TYR 53 HD2 -0.08 -0.01 -0.14 -0.04 7.15 6.88 1efeA11 TYR 53 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 1efeA11 GLN 54 H 0.02 0.11 -0.35 -0.55 8.47 7.71 1efeA11 GLN 54 HA -0.30 0.06 0.40 -0.75 4.36 3.77 1efeA11 GLN 54 HB2 -0.05 0.16 0.10 -0.04 2.15 2.32 1efeA11 GLN 54 HB3 -0.17 0.02 0.00 -0.04 2.02 1.84 1efeA11 GLN 54 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1efeA11 GLN 54 HG3 0.07 -0.09 0.04 -0.04 2.39 2.36 1efeA11 GLN 54 HE21 0.02 0.00 0.04 -0.04 6.97 6.99 1efeA11 GLN 54 HE22 0.02 0.11 0.02 -0.04 7.69 7.81 1efeA11 LEU 55 H -0.14 0.36 -0.25 -0.55 8.37 7.79 1efeA11 LEU 55 HA 0.04 0.00 0.35 -0.75 4.35 3.99 1efeA11 LEU 55 HB2 -0.07 0.17 0.15 -0.04 1.64 1.85 1efeA11 LEU 55 HB3 -0.03 0.00 -0.01 -0.04 1.64 1.56 1efeA11 LEU 55 HG 0.01 0.05 -0.04 -0.04 1.64 1.62 1efeA11 LEU 55 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 1efeA11 LEU 55 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 1efeA11 GLU 56 H -0.24 0.45 -0.27 -0.55 8.60 7.99 1efeA11 GLU 56 HA -0.20 0.05 0.32 -0.75 4.29 3.70 1efeA11 GLU 56 HB2 -0.40 0.17 0.16 -0.04 2.09 1.97 1efeA11 GLU 56 HB3 -0.25 -0.02 -0.02 -0.04 1.99 1.65 1efeA11 GLU 56 HG2 -0.12 0.01 -0.01 -0.04 2.34 2.17 1efeA11 GLU 56 HG3 -0.14 0.20 0.04 -0.04 2.34 2.40 1efeA11 ASN 57 H -0.51 0.37 -0.31 -0.55 8.53 7.53 1efeA11 ASN 57 HA -0.30 0.01 0.37 -0.75 4.76 4.08 1efeA11 ASN 57 HB2 -0.47 0.00 0.13 -0.04 2.88 2.51 1efeA11 ASN 57 HB3 -0.69 0.20 0.19 -0.04 2.79 2.45 1efeA11 ASN 57 HD21 -0.19 -0.03 0.00 -0.04 7.03 6.78 1efeA11 ASN 57 HD22 -0.09 -0.02 -0.02 -0.04 7.74 7.56 1efeA11 TYR 58 H -0.68 0.41 -0.18 -0.55 8.29 7.29 1efeA11 TYR 58 HA -0.34 -0.03 0.38 -0.75 4.56 3.81 1efeA11 TYR 58 HB2 -0.26 0.20 0.12 -0.04 3.06 3.07 1efeA11 TYR 58 HB3 -0.39 -0.06 0.03 -0.04 2.98 2.52 1efeA11 TYR 58 HD2 -0.19 -0.01 -0.02 -0.04 7.15 6.90 1efeA11 TYR 58 HE2 -0.07 -0.05 -0.09 -0.04 6.85 6.60 1efeA11 CYS 59 H -0.26 0.38 -0.35 -0.55 8.50 7.73 1efeA11 CYS 59 HA -0.71 0.03 0.58 -0.75 4.58 3.72 1efeA11 CYS 59 HB2 -0.27 0.09 0.10 -0.04 2.97 2.85 1efeA11 CYS 59 HB3 -0.19 -0.03 0.09 -0.04 2.97 2.80 1efeA11 ASN 60 H -0.17 0.33 -0.57 -0.55 8.53 7.57 1efeA11 ASN 60 HA -0.06 0.04 0.26 -0.75 4.76 4.24 1efeA11 ASN 60 HB2 -0.14 0.29 0.19 -0.04 2.88 3.18 1efeA11 ASN 60 HB3 -0.08 -0.09 0.07 -0.04 2.79 2.65 1efeA11 ASN 60 HD21 -0.18 -0.04 0.00 -0.04 7.03 6.78 1efeA11 ASN 60 HD22 -0.23 -0.08 -0.16 -0.04 7.74 7.23