============================================================================= 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 -16.889 -1.783 -8.251 -99.200 -91.000 HIS 5 0.900 -16.767 11.567 -5.624 -99.200 -91.000 HIS 10 0.900 -18.544 6.821 1.931 -99.200 -91.000 TYR 16 0.840 -15.735 7.289 13.624 -99.200 -91.000 PHE 24 1.000 -8.282 7.713 14.380 -99.200 -91.000 PHE 25 1.000 -5.699 11.952 21.164 -99.200 -91.000 TYR 26 0.840 -7.955 12.414 10.706 -99.200 -91.000 TYR 33 0.840 -5.352 24.850 17.214 -99.200 -91.000 TYR 53 0.840 -0.242 4.435 -0.572 -99.200 -91.000 TYR 58 0.840 -4.885 11.757 3.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA8 PHE 1 HA 0.00 -0.08 0.22 -0.75 4.62 4.01 1efeA8 PHE 1 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1efeA8 PHE 1 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1efeA8 PHE 1 HD2 -0.00 -0.02 -0.10 -0.04 7.28 7.11 1efeA8 PHE 1 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1efeA8 PHE 1 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1efeA8 VAL 2 H -0.42 0.14 0.13 -0.55 8.24 7.55 1efeA8 VAL 2 HA -0.11 0.19 0.89 -0.75 4.13 4.35 1efeA8 VAL 2 HB -0.07 -0.12 0.07 -0.04 2.12 1.96 1efeA8 VAL 2 HG13 -0.01 0.04 -0.21 -0.04 0.97 0.76 1efeA8 VAL 2 HG23 -0.10 0.01 -0.03 -0.04 0.95 0.79 1efeA8 ASN 3 H -0.14 0.12 0.08 -0.55 8.53 8.05 1efeA8 ASN 3 HA -0.19 0.13 0.52 -0.75 4.76 4.47 1efeA8 ASN 3 HB2 -0.09 -0.02 -0.13 -0.04 2.88 2.60 1efeA8 ASN 3 HB3 -0.11 -0.00 0.16 -0.04 2.79 2.79 1efeA8 ASN 3 HD21 -0.16 -0.05 0.12 -0.04 7.03 6.90 1efeA8 ASN 3 HD22 -0.21 -0.05 0.05 -0.04 7.74 7.49 1efeA8 GLN 4 H -0.15 0.04 0.08 -0.55 8.47 7.90 1efeA8 GLN 4 HA -0.17 0.12 0.57 -0.75 4.36 4.13 1efeA8 GLN 4 HB2 -0.57 0.01 -0.01 -0.04 2.15 1.54 1efeA8 GLN 4 HB3 -0.54 0.03 0.07 -0.04 2.02 1.54 1efeA8 GLN 4 HG2 -0.17 -0.23 0.08 -0.04 2.40 2.04 1efeA8 GLN 4 HG3 -0.32 0.05 0.03 -0.04 2.39 2.12 1efeA8 GLN 4 HE21 -0.23 -0.01 0.05 -0.04 6.97 6.73 1efeA8 GLN 4 HE22 -0.07 0.03 0.03 -0.04 7.69 7.63 1efeA8 HIS 5 H 0.02 0.09 0.15 -0.55 8.41 8.13 1efeA8 HIS 5 HA 0.02 0.13 0.56 -0.75 4.63 4.58 1efeA8 HIS 5 HB2 -0.01 -0.13 0.17 -0.04 3.26 3.25 1efeA8 HIS 5 HB3 0.01 0.12 -0.03 -0.04 3.20 3.26 1efeA8 HIS 5 HD2 -0.02 -0.10 0.05 -0.04 6.97 6.86 1efeA8 HIS 5 HE1 0.00 -0.07 -0.25 -0.04 7.75 7.39 1efeA8 LEU 6 H 0.11 0.17 0.15 -0.55 8.37 8.26 1efeA8 LEU 6 HA 0.22 0.05 0.32 -0.75 4.35 4.18 1efeA8 LEU 6 HB2 0.07 -0.04 0.23 -0.04 1.64 1.85 1efeA8 LEU 6 HB3 0.02 -0.02 0.16 -0.04 1.64 1.77 1efeA8 LEU 6 HG 0.11 0.07 -0.04 -0.04 1.64 1.74 1efeA8 LEU 6 HD13 0.05 0.02 -0.01 -0.04 0.93 0.94 1efeA8 LEU 6 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1efeA8 CYS 7 H 0.16 0.68 0.14 -0.55 8.50 8.94 1efeA8 CYS 7 HA 0.02 0.13 0.62 -0.75 4.58 4.59 1efeA8 CYS 7 HB2 0.07 0.05 -0.52 -0.04 2.97 2.54 1efeA8 CYS 7 HB3 0.03 -0.02 -0.10 -0.04 2.97 2.83 1efeA8 GLY 8 H 0.01 0.14 0.10 -0.55 8.43 8.14 1efeA8 GLY 8 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1efeA8 GLY 8 HA3 0.03 0.05 0.44 -0.51 4.01 4.02 1efeA8 SER 9 H 0.04 0.17 0.24 -0.55 8.46 8.36 1efeA8 SER 9 HA 0.03 0.11 0.50 -0.75 4.49 4.38 1efeA8 SER 9 HB2 0.05 0.01 0.14 -0.04 3.95 4.12 1efeA8 SER 9 HB3 0.04 0.05 0.08 -0.04 3.93 4.05 1efeA8 HIS 10 H 0.14 0.17 0.03 -0.55 8.41 8.20 1efeA8 HIS 10 HA 0.02 0.04 0.39 -0.75 4.63 4.33 1efeA8 HIS 10 HB2 0.02 -0.03 0.15 -0.04 3.26 3.36 1efeA8 HIS 10 HB3 0.02 0.21 0.18 -0.04 3.20 3.57 1efeA8 HIS 10 HD2 0.01 0.09 -0.45 -0.04 6.97 6.58 1efeA8 HIS 10 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.69 1efeA8 LEU 11 H 0.05 0.41 -0.53 -0.55 8.37 7.76 1efeA8 LEU 11 HA -0.10 0.02 0.23 -0.75 4.35 3.75 1efeA8 LEU 11 HB2 0.00 -0.02 -0.60 -0.04 1.64 0.97 1efeA8 LEU 11 HB3 -0.03 0.12 -0.18 -0.04 1.64 1.50 1efeA8 LEU 11 HG -0.07 -0.02 -0.08 -0.04 1.64 1.43 1efeA8 LEU 11 HD13 -0.14 -0.01 -0.29 -0.04 0.93 0.45 1efeA8 LEU 11 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1efeA8 VAL 12 H -0.03 0.24 -0.36 -0.55 8.24 7.54 1efeA8 VAL 12 HA -0.11 0.06 0.38 -0.75 4.13 3.71 1efeA8 VAL 12 HB 0.04 0.12 0.15 -0.04 2.12 2.39 1efeA8 VAL 12 HG13 0.17 0.00 -0.05 -0.04 0.97 1.04 1efeA8 VAL 12 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.89 1efeA8 GLU 13 H -0.00 0.40 -0.12 -0.55 8.60 8.33 1efeA8 GLU 13 HA 0.17 0.03 0.37 -0.75 4.29 4.11 1efeA8 GLU 13 HB2 -0.07 0.08 0.16 -0.04 2.09 2.21 1efeA8 GLU 13 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 1efeA8 GLU 13 HG2 0.05 0.08 0.08 -0.04 2.34 2.50 1efeA8 GLU 13 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 1efeA8 ALA 14 H -0.21 0.59 -0.28 -0.55 8.40 7.96 1efeA8 ALA 14 HA -0.13 -0.00 0.36 -0.75 4.34 3.82 1efeA8 ALA 14 HB3 -0.25 0.03 0.06 -0.04 1.41 1.21 1efeA8 LEU 15 H -0.13 0.50 -0.19 -0.55 8.37 7.99 1efeA8 LEU 15 HA -0.10 -0.02 0.39 -0.75 4.35 3.87 1efeA8 LEU 15 HB2 -0.34 0.18 0.19 -0.04 1.64 1.62 1efeA8 LEU 15 HB3 -0.21 -0.01 0.03 -0.04 1.64 1.41 1efeA8 LEU 15 HG -0.15 0.14 0.10 -0.04 1.64 1.69 1efeA8 LEU 15 HD13 -0.34 -0.03 -0.04 -0.04 0.93 0.48 1efeA8 LEU 15 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1efeA8 TYR 16 H -0.07 0.41 -0.21 -0.55 8.29 7.86 1efeA8 TYR 16 HA 0.10 -0.03 0.46 -0.75 4.56 4.32 1efeA8 TYR 16 HB2 0.00 0.11 0.16 -0.04 3.06 3.29 1efeA8 TYR 16 HB3 0.02 -0.01 -0.00 -0.04 2.98 2.94 1efeA8 TYR 16 HD2 0.02 0.00 -0.06 -0.04 7.15 7.07 1efeA8 TYR 16 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.72 1efeA8 LEU 17 H 0.09 0.48 -0.15 -0.55 8.37 8.24 1efeA8 LEU 17 HA 0.06 0.02 0.37 -0.75 4.35 4.05 1efeA8 LEU 17 HB2 0.00 0.05 0.19 -0.04 1.64 1.84 1efeA8 LEU 17 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1efeA8 LEU 17 HG 0.06 0.09 0.06 -0.04 1.64 1.81 1efeA8 LEU 17 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.75 1efeA8 LEU 17 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1efeA8 VAL 18 H -0.00 0.56 -0.08 -0.55 8.24 8.17 1efeA8 VAL 18 HA -0.00 0.02 0.44 -0.75 4.13 3.84 1efeA8 VAL 18 HB -0.04 -0.00 0.14 -0.04 2.12 2.18 1efeA8 VAL 18 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 1efeA8 VAL 18 HG23 -0.02 -0.03 0.00 -0.04 0.95 0.87 1efeA8 CYS 19 H -0.02 0.35 0.04 -0.55 8.50 8.32 1efeA8 CYS 19 HA -0.03 0.03 0.48 -0.75 4.58 4.30 1efeA8 CYS 19 HB2 0.05 0.15 0.27 -0.04 2.97 3.40 1efeA8 CYS 19 HB3 -0.04 -0.08 0.10 -0.04 2.97 2.91 1efeA8 GLY 20 H 0.15 0.19 0.11 -0.55 8.43 8.33 1efeA8 GLY 20 HA2 0.18 -0.02 0.39 -0.51 4.01 4.06 1efeA8 GLY 20 HA3 0.10 0.06 0.36 -0.51 4.01 4.01 1efeA8 GLU 21 H 0.34 0.08 -0.31 -0.55 8.60 8.16 1efeA8 GLU 21 HA 0.07 0.18 0.88 -0.75 4.29 4.66 1efeA8 GLU 21 HB2 0.28 0.00 -0.03 -0.04 2.09 2.30 1efeA8 GLU 21 HB3 0.10 -0.20 0.07 -0.04 1.99 1.91 1efeA8 GLU 21 HG2 0.06 -0.01 -0.02 -0.04 2.34 2.32 1efeA8 GLU 21 HG3 0.09 0.37 -0.47 -0.04 2.34 2.29 1efeA8 ARG 22 H -0.05 0.15 0.13 -0.55 8.46 8.14 1efeA8 ARG 22 HA -0.37 0.25 0.71 -0.75 4.34 4.18 1efeA8 ARG 22 HB2 -0.10 -0.03 0.04 -0.04 1.90 1.78 1efeA8 ARG 22 HB3 -0.15 0.03 0.07 -0.04 1.80 1.72 1efeA8 ARG 22 HG2 -0.06 0.06 -0.09 -0.04 1.67 1.54 1efeA8 ARG 22 HG3 -0.03 -0.04 -0.18 -0.04 1.67 1.38 1efeA8 ARG 22 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1efeA8 ARG 22 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 1efeA8 GLY 23 H -0.11 0.00 -0.09 -0.55 8.43 7.69 1efeA8 GLY 23 HA2 -0.25 0.06 0.37 -0.51 4.01 3.68 1efeA8 GLY 23 HA3 -0.10 -0.00 0.28 -0.51 4.01 3.68 1efeA8 PHE 24 H -0.04 0.05 -0.25 -0.55 8.34 7.55 1efeA8 PHE 24 HA -0.21 0.02 0.55 -0.75 4.62 4.24 1efeA8 PHE 24 HB2 -0.09 -0.02 0.02 -0.04 3.15 3.02 1efeA8 PHE 24 HB3 -0.09 0.03 0.06 -0.04 3.06 3.02 1efeA8 PHE 24 HD2 0.04 -0.08 -0.18 -0.04 7.28 7.01 1efeA8 PHE 24 HE2 0.08 -0.09 -0.01 -0.04 7.38 7.31 1efeA8 PHE 24 HZ -0.10 -0.05 -0.03 -0.04 7.32 7.10 1efeA8 PHE 25 H 0.04 0.11 0.19 -0.55 8.34 8.12 1efeA8 PHE 25 HA -0.04 0.16 0.48 -0.75 4.62 4.46 1efeA8 PHE 25 HB2 0.06 -0.07 0.05 -0.04 3.15 3.15 1efeA8 PHE 25 HB3 0.04 0.02 -0.01 -0.04 3.06 3.06 1efeA8 PHE 25 HD2 0.01 -0.03 0.05 -0.04 7.28 7.26 1efeA8 PHE 25 HE2 -0.00 -0.04 0.02 -0.04 7.38 7.32 1efeA8 PHE 25 HZ -0.00 -0.05 0.02 -0.04 7.32 7.24 1efeA8 TYR 26 H 0.31 -0.03 -0.10 -0.55 8.29 7.91 1efeA8 TYR 26 HA 0.17 0.00 0.29 -0.75 4.56 4.27 1efeA8 TYR 26 HB2 0.38 0.03 -0.50 -0.04 3.06 2.93 1efeA8 TYR 26 HB3 0.13 0.08 0.29 -0.04 2.98 3.44 1efeA8 TYR 26 HD2 0.11 0.02 -0.10 -0.04 7.15 7.14 1efeA8 TYR 26 HE2 -0.11 -0.07 -0.06 -0.04 6.85 6.57 1efeA8 THR 27 H 0.17 0.10 -0.01 -0.55 8.28 7.99 1efeA8 THR 27 HA 0.16 0.16 0.71 -0.75 4.39 4.66 1efeA8 THR 27 HB 0.13 -0.10 -0.05 -0.04 4.32 4.26 1efeA8 THR 27 HG23 0.07 0.06 -0.08 -0.04 1.22 1.23 1efeA8 PRO 28 HA 0.08 0.08 0.44 -0.51 4.44 4.54 1efeA8 PRO 28 HB2 0.10 -0.27 0.11 -0.04 2.28 2.18 1efeA8 PRO 28 HB3 0.09 0.04 0.13 -0.04 2.02 2.23 1efeA8 PRO 28 HG2 0.18 0.11 -0.00 -0.04 2.03 2.28 1efeA8 PRO 28 HG3 0.11 0.06 0.07 -0.04 2.03 2.23 1efeA8 PRO 28 HD2 0.11 0.18 0.18 -0.04 3.68 4.12 1efeA8 PRO 28 HD3 0.13 0.10 0.10 -0.04 3.65 3.94 1efeA8 LYS 29 H 0.05 0.08 0.17 -0.55 8.42 8.16 1efeA8 LYS 29 HA 0.04 0.16 0.45 -0.75 4.32 4.21 1efeA8 LYS 29 HB2 -0.00 -0.10 0.17 -0.04 1.87 1.89 1efeA8 LYS 29 HB3 -0.03 0.05 0.02 -0.04 1.79 1.78 1efeA8 LYS 29 HG2 0.03 -0.01 0.07 -0.04 1.46 1.50 1efeA8 LYS 29 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 1efeA8 LYS 29 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1efeA8 LYS 29 HD3 0.01 0.06 0.05 -0.04 1.68 1.76 1efeA8 LYS 29 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 1efeA8 LYS 29 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1efeA8 THR 30 H -0.00 -0.07 -0.02 -0.55 8.28 7.64 1efeA8 THR 30 HA -0.90 0.21 0.42 -0.75 4.39 3.36 1efeA8 THR 30 HB -0.33 0.16 -0.23 -0.04 4.32 3.89 1efeA8 THR 30 HG23 -0.09 -0.03 -0.11 -0.04 1.22 0.95 1efeA8 ARG 31 H 0.11 -0.01 -0.04 -0.55 8.46 7.97 1efeA8 ARG 31 HA 0.05 0.08 0.60 -0.75 4.34 4.32 1efeA8 ARG 31 HB2 0.09 -0.02 0.15 -0.04 1.90 2.08 1efeA8 ARG 31 HB3 0.06 0.09 0.03 -0.04 1.80 1.94 1efeA8 ARG 31 HG2 0.03 0.08 0.01 -0.04 1.67 1.75 1efeA8 ARG 31 HG3 0.03 -0.20 0.03 -0.04 1.67 1.48 1efeA8 ARG 31 HD2 0.05 -0.03 0.06 -0.04 3.22 3.26 1efeA8 ARG 31 HD3 0.04 0.06 0.03 -0.04 3.22 3.30 1efeA8 ARG 32 H 0.07 0.12 0.15 -0.55 8.46 8.25 1efeA8 ARG 32 HA 0.07 0.01 0.23 -0.75 4.34 3.89 1efeA8 ARG 32 HB2 0.07 0.15 -0.29 -0.04 1.90 1.78 1efeA8 ARG 32 HB3 0.04 0.09 0.12 -0.04 1.80 2.00 1efeA8 ARG 32 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 1efeA8 ARG 32 HG3 0.05 -0.13 -0.09 -0.04 1.67 1.46 1efeA8 ARG 32 HD2 0.03 -0.09 0.00 -0.04 3.22 3.13 1efeA8 ARG 32 HD3 0.02 0.06 -0.04 -0.04 3.22 3.22 1efeA8 TYR 33 H 0.23 0.07 -0.26 -0.55 8.29 7.78 1efeA8 TYR 33 HA 0.01 0.13 0.37 -0.75 4.56 4.32 1efeA8 TYR 33 HB2 0.00 0.01 0.01 -0.04 3.06 3.04 1efeA8 TYR 33 HB3 0.00 -0.01 -0.05 -0.04 2.98 2.87 1efeA8 TYR 33 HD2 0.00 -0.02 -0.31 -0.04 7.15 6.78 1efeA8 TYR 33 HE2 0.00 0.02 -0.20 -0.04 6.85 6.63 1efeA8 PRO 34 HA 0.04 0.08 0.40 -0.51 4.44 4.46 1efeA8 PRO 34 HB2 0.03 0.02 0.18 -0.04 2.28 2.48 1efeA8 PRO 34 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1efeA8 PRO 34 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1efeA8 PRO 34 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 1efeA8 PRO 34 HD2 0.12 -0.07 0.03 -0.04 3.68 3.72 1efeA8 PRO 34 HD3 0.17 0.12 0.11 -0.04 3.65 4.01 1efeA8 GLY 35 H -0.00 0.57 -0.08 -0.55 8.43 8.37 1efeA8 GLY 35 HA2 0.00 -0.07 0.28 -0.51 4.01 3.71 1efeA8 GLY 35 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 1efeA8 ASP 36 H -0.01 0.08 0.09 -0.55 8.40 8.01 1efeA8 ASP 36 HA -0.03 0.17 0.60 -0.75 4.63 4.61 1efeA8 ASP 36 HB2 -0.03 -0.00 0.15 -0.04 2.71 2.79 1efeA8 ASP 36 HB3 -0.02 -0.04 0.24 -0.04 2.70 2.83 1efeA8 VAL 37 H -0.01 0.36 0.21 -0.55 8.24 8.25 1efeA8 VAL 37 HA -0.01 0.09 0.58 -0.75 4.13 4.04 1efeA8 VAL 37 HB -0.00 -0.19 0.13 -0.04 2.12 2.02 1efeA8 VAL 37 HG13 -0.00 -0.00 -0.38 -0.04 0.97 0.54 1efeA8 VAL 37 HG23 0.00 0.11 -0.17 -0.04 0.95 0.85 1efeA8 LYS 38 H -0.01 0.11 0.11 -0.55 8.42 8.08 1efeA8 LYS 38 HA -0.02 0.07 0.54 -0.75 4.32 4.15 1efeA8 LYS 38 HB2 -0.01 0.08 0.11 -0.04 1.87 2.01 1efeA8 LYS 38 HB3 -0.02 -0.23 0.02 -0.04 1.79 1.52 1efeA8 LYS 38 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 1efeA8 LYS 38 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 1efeA8 LYS 38 HD2 -0.01 0.06 0.01 -0.04 1.69 1.70 1efeA8 LYS 38 HD3 -0.02 -0.10 -0.05 -0.04 1.68 1.47 1efeA8 LYS 38 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1efeA8 LYS 38 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 1efeA8 ARG 39 H -0.02 0.09 0.22 -0.55 8.46 8.20 1efeA8 ARG 39 HA 0.02 0.23 0.44 -0.75 4.34 4.27 1efeA8 ARG 39 HB2 0.00 -0.25 0.21 -0.04 1.90 1.82 1efeA8 ARG 39 HB3 0.04 0.04 0.06 -0.04 1.80 1.90 1efeA8 ARG 39 HG2 0.04 0.14 0.05 -0.04 1.67 1.87 1efeA8 ARG 39 HG3 0.01 0.02 0.14 -0.04 1.67 1.79 1efeA8 ARG 39 HD2 0.10 -0.08 0.04 -0.04 3.22 3.24 1efeA8 ARG 39 HD3 0.11 -0.02 0.01 -0.04 3.22 3.29 1efeA8 GLY 40 H -0.02 -0.12 -0.05 -0.55 8.43 7.69 1efeA8 GLY 40 HA2 -0.00 0.05 0.24 -0.51 4.01 3.79 1efeA8 GLY 40 HA3 0.01 0.32 0.73 -0.51 4.01 4.56 1efeA8 ILE 41 H -0.03 0.17 -0.01 -0.55 8.25 7.82 1efeA8 ILE 41 HA -0.05 0.16 0.45 -0.75 4.18 3.99 1efeA8 ILE 41 HB -0.19 -0.05 0.13 -0.04 1.89 1.74 1efeA8 ILE 41 HG12 0.01 0.06 -0.01 -0.04 1.49 1.51 1efeA8 ILE 41 HG13 -0.01 -0.07 -0.02 -0.04 1.21 1.06 1efeA8 ILE 41 HG23 -0.85 0.03 -0.05 -0.04 0.93 0.02 1efeA8 ILE 41 HD13 -0.04 0.03 -0.00 -0.04 0.88 0.83 1efeA8 VAL 42 H -0.08 -0.03 -0.01 -0.55 8.24 7.56 1efeA8 VAL 42 HA -0.08 0.22 0.44 -0.75 4.13 3.95 1efeA8 VAL 42 HB -0.06 -0.17 0.13 -0.04 2.12 1.98 1efeA8 VAL 42 HG13 -0.04 0.05 -0.03 -0.04 0.97 0.91 1efeA8 VAL 42 HG23 -0.12 0.03 0.05 -0.04 0.95 0.86 1efeA8 GLU 43 H -0.03 -0.10 -0.41 -0.55 8.60 7.51 1efeA8 GLU 43 HA -0.01 0.05 0.34 -0.75 4.29 3.91 1efeA8 GLU 43 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.00 1efeA8 GLU 43 HB3 -0.01 0.23 0.07 -0.04 1.99 2.25 1efeA8 GLU 43 HG2 0.00 0.05 -0.19 -0.04 2.34 2.15 1efeA8 GLU 43 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.31 1efeA8 GLN 44 H -0.01 0.30 -0.41 -0.55 8.47 7.80 1efeA8 GLN 44 HA 0.02 0.02 0.38 -0.75 4.36 4.03 1efeA8 GLN 44 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 1efeA8 GLN 44 HB3 0.02 0.22 0.17 -0.04 2.02 2.39 1efeA8 GLN 44 HG2 0.06 -0.02 -0.22 -0.04 2.40 2.18 1efeA8 GLN 44 HG3 0.05 -0.01 0.03 -0.04 2.39 2.41 1efeA8 GLN 44 HE21 0.13 -0.01 -0.07 -0.04 6.97 6.98 1efeA8 GLN 44 HE22 0.20 -0.02 -0.02 -0.04 7.69 7.81 1efeA8 CYS 45 H 0.01 0.36 -0.26 -0.55 8.50 8.06 1efeA8 CYS 45 HA 0.08 -0.02 0.32 -0.75 4.58 4.21 1efeA8 CYS 45 HB2 0.03 0.30 0.11 -0.04 2.97 3.36 1efeA8 CYS 45 HB3 0.08 -0.22 0.11 -0.04 2.97 2.89 1efeA8 CYS 46 H 0.02 0.26 -0.51 -0.55 8.50 7.72 1efeA8 CYS 46 HA -0.02 -0.03 0.35 -0.75 4.58 4.13 1efeA8 CYS 46 HB2 -0.01 0.20 0.21 -0.04 2.97 3.33 1efeA8 CYS 46 HB3 -0.03 -0.01 -0.04 -0.04 2.97 2.85 1efeA8 THR 47 H 0.01 0.24 -0.17 -0.55 8.28 7.80 1efeA8 THR 47 HA -0.04 0.03 0.47 -0.75 4.39 4.10 1efeA8 THR 47 HB 0.01 -0.03 0.00 -0.04 4.32 4.26 1efeA8 THR 47 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1efeA8 SER 48 H 0.07 0.18 -0.19 -0.55 8.46 7.98 1efeA8 SER 48 HA 0.15 0.20 0.78 -0.75 4.49 4.87 1efeA8 SER 48 HB2 0.06 -0.08 0.14 -0.04 3.95 4.03 1efeA8 SER 48 HB3 0.05 -0.01 -0.12 -0.04 3.93 3.81 1efeA8 ILE 49 H 0.06 0.14 0.09 -0.55 8.25 7.99 1efeA8 ILE 49 HA 0.02 0.17 0.95 -0.75 4.18 4.57 1efeA8 ILE 49 HB -0.04 -0.06 0.10 -0.04 1.89 1.85 1efeA8 ILE 49 HG12 -0.63 0.08 -0.23 -0.04 1.49 0.67 1efeA8 ILE 49 HG13 -0.05 -0.10 -0.41 -0.04 1.21 0.61 1efeA8 ILE 49 HG23 -0.10 0.04 -0.18 -0.04 0.93 0.64 1efeA8 ILE 49 HD13 -0.15 -0.00 -0.05 -0.04 0.88 0.63 1efeA8 CYS 50 H 0.05 0.13 0.15 -0.55 8.50 8.28 1efeA8 CYS 50 HA 0.07 0.06 0.58 -0.75 4.58 4.53 1efeA8 CYS 50 HB2 0.07 -0.01 0.15 -0.04 2.97 3.14 1efeA8 CYS 50 HB3 0.12 0.00 0.02 -0.04 2.97 3.07 1efeA8 SER 51 H 0.06 0.09 0.19 -0.55 8.46 8.26 1efeA8 SER 51 HA 0.02 0.20 0.51 -0.75 4.49 4.47 1efeA8 SER 51 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 1efeA8 SER 51 HB3 0.03 0.14 0.14 -0.04 3.93 4.20 1efeA8 LEU 52 H 0.03 0.23 0.17 -0.55 8.37 8.25 1efeA8 LEU 52 HA 0.02 0.11 0.37 -0.75 4.35 4.10 1efeA8 LEU 52 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1efeA8 LEU 52 HB3 0.04 -0.01 0.09 -0.04 1.64 1.71 1efeA8 LEU 52 HG 0.00 -0.02 0.08 -0.04 1.64 1.66 1efeA8 LEU 52 HD13 0.00 0.03 0.01 -0.04 0.93 0.92 1efeA8 LEU 52 HD23 0.01 0.01 -0.19 -0.04 0.89 0.67 1efeA8 TYR 53 H 0.15 0.06 -0.29 -0.55 8.29 7.65 1efeA8 TYR 53 HA -0.04 0.11 0.35 -0.75 4.56 4.23 1efeA8 TYR 53 HB2 -0.03 0.03 0.08 -0.04 3.06 3.10 1efeA8 TYR 53 HB3 -0.03 -0.06 0.04 -0.04 2.98 2.89 1efeA8 TYR 53 HD2 -0.05 -0.01 -0.13 -0.04 7.15 6.92 1efeA8 TYR 53 HE2 -0.05 0.02 -0.04 -0.04 6.85 6.74 1efeA8 GLN 54 H 0.13 0.17 -0.30 -0.55 8.47 7.92 1efeA8 GLN 54 HA -0.18 0.06 0.39 -0.75 4.36 3.88 1efeA8 GLN 54 HB2 0.12 0.20 0.09 -0.04 2.15 2.52 1efeA8 GLN 54 HB3 0.21 0.01 -0.00 -0.04 2.02 2.19 1efeA8 GLN 54 HG2 0.08 0.05 0.03 -0.04 2.40 2.51 1efeA8 GLN 54 HG3 0.15 -0.09 0.05 -0.04 2.39 2.46 1efeA8 GLN 54 HE21 0.07 0.03 0.02 -0.04 6.97 7.06 1efeA8 GLN 54 HE22 0.07 0.06 0.03 -0.04 7.69 7.82 1efeA8 LEU 55 H 0.04 0.29 -0.27 -0.55 8.37 7.89 1efeA8 LEU 55 HA 0.22 0.01 0.33 -0.75 4.35 4.15 1efeA8 LEU 55 HB2 0.00 0.19 0.15 -0.04 1.64 1.95 1efeA8 LEU 55 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 1efeA8 LEU 55 HG 0.09 -0.02 -0.05 -0.04 1.64 1.62 1efeA8 LEU 55 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1efeA8 LEU 55 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 1efeA8 GLU 56 H -0.11 0.42 -0.22 -0.55 8.60 8.15 1efeA8 GLU 56 HA -0.12 0.06 0.31 -0.75 4.29 3.78 1efeA8 GLU 56 HB2 -0.29 0.13 0.14 -0.04 2.09 2.02 1efeA8 GLU 56 HB3 -0.19 -0.01 -0.02 -0.04 1.99 1.72 1efeA8 GLU 56 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.23 1efeA8 GLU 56 HG3 -0.08 0.11 0.05 -0.04 2.34 2.38 1efeA8 ASN 57 H -0.35 0.35 -0.28 -0.55 8.53 7.71 1efeA8 ASN 57 HA -0.26 0.03 0.41 -0.75 4.76 4.18 1efeA8 ASN 57 HB2 -0.47 0.01 0.12 -0.04 2.88 2.50 1efeA8 ASN 57 HB3 -0.59 0.09 0.16 -0.04 2.79 2.41 1efeA8 ASN 57 HD21 -0.22 -0.01 0.02 -0.04 7.03 6.78 1efeA8 ASN 57 HD22 -0.14 -0.02 0.00 -0.04 7.74 7.54 1efeA8 TYR 58 H -0.32 0.49 -0.12 -0.55 8.29 7.79 1efeA8 TYR 58 HA -0.13 -0.01 0.38 -0.75 4.56 4.05 1efeA8 TYR 58 HB2 -0.04 0.14 0.13 -0.04 3.06 3.24 1efeA8 TYR 58 HB3 0.03 -0.06 0.01 -0.04 2.98 2.91 1efeA8 TYR 58 HD2 -0.02 0.00 -0.13 -0.04 7.15 6.96 1efeA8 TYR 58 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.70 1efeA8 CYS 59 H -0.10 0.35 -0.47 -0.55 8.50 7.72 1efeA8 CYS 59 HA -0.43 0.03 0.54 -0.75 4.58 3.97 1efeA8 CYS 59 HB2 -0.18 0.02 0.05 -0.04 2.97 2.83 1efeA8 CYS 59 HB3 -0.18 0.07 0.02 -0.04 2.97 2.84 1efeA8 ASN 60 H -0.16 0.33 -0.57 -0.55 8.53 7.58 1efeA8 ASN 60 HA -0.11 0.05 0.26 -0.75 4.76 4.20 1efeA8 ASN 60 HB2 -0.13 0.30 0.18 -0.04 2.88 3.18 1efeA8 ASN 60 HB3 -0.09 -0.09 0.08 -0.04 2.79 2.65 1efeA8 ASN 60 HD21 -0.14 -0.04 0.05 -0.04 7.03 6.85 1efeA8 ASN 60 HD22 -0.16 -0.07 -0.08 -0.04 7.74 7.38