============================================================================= 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 -17.864 -3.008 -7.133 -99.200 -91.000 HIS 5 0.900 -16.202 11.556 -6.297 -99.200 -91.000 HIS 10 0.900 -20.202 6.433 1.710 -99.200 -91.000 TYR 16 0.840 -14.975 6.367 13.899 -99.200 -91.000 PHE 24 1.000 -8.311 7.627 13.305 -99.200 -91.000 PHE 25 1.000 -2.110 10.632 18.309 -99.200 -91.000 TYR 26 0.840 -8.975 12.780 10.868 -99.200 -91.000 TYR 33 0.840 -9.403 32.050 10.950 -99.200 -91.000 TYR 53 0.840 0.238 3.099 0.045 -99.200 -91.000 TYR 58 0.840 -4.635 11.062 4.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA2 PHE 1 HA 0.01 -0.06 0.21 -0.75 4.62 4.03 1efeA2 PHE 1 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 1efeA2 PHE 1 HB3 0.00 -0.02 0.12 -0.04 3.06 3.12 1efeA2 PHE 1 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 1efeA2 PHE 1 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 1efeA2 PHE 1 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1efeA2 VAL 2 H -0.27 0.15 0.13 -0.55 8.24 7.70 1efeA2 VAL 2 HA -0.08 0.20 0.86 -0.75 4.13 4.36 1efeA2 VAL 2 HB -0.06 -0.07 0.03 -0.04 2.12 1.98 1efeA2 VAL 2 HG13 -0.01 0.06 -0.21 -0.04 0.97 0.77 1efeA2 VAL 2 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 1efeA2 ASN 3 H -0.09 0.16 -0.01 -0.55 8.53 8.04 1efeA2 ASN 3 HA -0.11 0.12 0.66 -0.75 4.76 4.68 1efeA2 ASN 3 HB2 -0.24 0.06 -0.31 -0.04 2.88 2.36 1efeA2 ASN 3 HB3 -0.08 -0.02 0.11 -0.04 2.79 2.75 1efeA2 ASN 3 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.93 1efeA2 ASN 3 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.63 1efeA2 GLN 4 H -0.04 0.09 -0.01 -0.55 8.47 7.96 1efeA2 GLN 4 HA -0.08 0.12 0.54 -0.75 4.36 4.18 1efeA2 GLN 4 HB2 -0.04 0.03 0.03 -0.04 2.15 2.13 1efeA2 GLN 4 HB3 0.02 -0.04 0.16 -0.04 2.02 2.12 1efeA2 GLN 4 HG2 -0.05 -0.11 -0.03 -0.04 2.40 2.17 1efeA2 GLN 4 HG3 -0.05 0.03 0.01 -0.04 2.39 2.34 1efeA2 GLN 4 HE21 -0.02 -0.07 -0.06 -0.04 6.97 6.77 1efeA2 GLN 4 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 1efeA2 HIS 5 H 0.14 0.07 0.11 -0.55 8.41 8.19 1efeA2 HIS 5 HA 0.02 0.08 0.42 -0.75 4.63 4.40 1efeA2 HIS 5 HB2 0.01 -0.09 0.09 -0.04 3.26 3.23 1efeA2 HIS 5 HB3 0.01 0.16 -0.08 -0.04 3.20 3.25 1efeA2 HIS 5 HD2 0.01 0.13 -0.37 -0.04 6.97 6.69 1efeA2 HIS 5 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1efeA2 LEU 6 H 0.08 0.20 0.08 -0.55 8.37 8.18 1efeA2 LEU 6 HA 0.13 0.05 0.50 -0.75 4.35 4.29 1efeA2 LEU 6 HB2 0.01 0.01 0.19 -0.04 1.64 1.81 1efeA2 LEU 6 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 1efeA2 LEU 6 HG 0.02 0.08 -0.07 -0.04 1.64 1.63 1efeA2 LEU 6 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 1efeA2 LEU 6 HD23 -0.14 0.00 -0.12 -0.04 0.89 0.59 1efeA2 CYS 7 H 0.12 0.29 0.15 -0.55 8.50 8.52 1efeA2 CYS 7 HA 0.02 0.17 0.63 -0.75 4.58 4.64 1efeA2 CYS 7 HB2 0.05 0.10 -0.49 -0.04 2.97 2.59 1efeA2 CYS 7 HB3 0.04 0.00 -0.13 -0.04 2.97 2.85 1efeA2 GLY 8 H 0.01 0.16 0.12 -0.55 8.43 8.17 1efeA2 GLY 8 HA2 0.01 0.10 0.35 -0.51 4.01 3.95 1efeA2 GLY 8 HA3 0.02 0.05 0.44 -0.51 4.01 4.02 1efeA2 SER 9 H 0.03 0.18 0.23 -0.55 8.46 8.35 1efeA2 SER 9 HA 0.01 0.10 0.48 -0.75 4.49 4.33 1efeA2 SER 9 HB2 0.03 0.00 0.17 -0.04 3.95 4.11 1efeA2 SER 9 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 1efeA2 HIS 10 H 0.13 0.17 -0.03 -0.55 8.41 8.14 1efeA2 HIS 10 HA -0.01 0.06 0.39 -0.75 4.63 4.33 1efeA2 HIS 10 HB2 -0.00 -0.02 0.16 -0.04 3.26 3.36 1efeA2 HIS 10 HB3 -0.00 0.04 0.15 -0.04 3.20 3.35 1efeA2 HIS 10 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.94 1efeA2 HIS 10 HE1 -0.04 0.03 -0.07 -0.04 7.75 7.62 1efeA2 LEU 11 H 0.05 0.37 -0.51 -0.55 8.37 7.74 1efeA2 LEU 11 HA -0.08 0.04 0.23 -0.75 4.35 3.78 1efeA2 LEU 11 HB2 0.01 -0.03 -0.56 -0.04 1.64 1.01 1efeA2 LEU 11 HB3 -0.01 0.13 -0.18 -0.04 1.64 1.54 1efeA2 LEU 11 HG -0.04 -0.01 -0.29 -0.04 1.64 1.26 1efeA2 LEU 11 HD13 -0.04 0.08 -0.04 -0.04 0.93 0.89 1efeA2 LEU 11 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 1efeA2 VAL 12 H -0.00 0.22 -0.43 -0.55 8.24 7.49 1efeA2 VAL 12 HA 0.06 0.03 0.35 -0.75 4.13 3.82 1efeA2 VAL 12 HB 0.00 0.18 0.17 -0.04 2.12 2.43 1efeA2 VAL 12 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 1efeA2 VAL 12 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1efeA2 GLU 13 H -0.01 0.41 -0.13 -0.55 8.60 8.33 1efeA2 GLU 13 HA 0.02 0.02 0.37 -0.75 4.29 3.95 1efeA2 GLU 13 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 1efeA2 GLU 13 HB3 -0.06 0.10 0.13 -0.04 1.99 2.11 1efeA2 GLU 13 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.12 1efeA2 GLU 13 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1efeA2 ALA 14 H -0.12 0.46 -0.27 -0.55 8.40 7.92 1efeA2 ALA 14 HA -0.08 0.02 0.36 -0.75 4.34 3.89 1efeA2 ALA 14 HB3 -0.16 0.03 0.07 -0.04 1.41 1.30 1efeA2 LEU 15 H -0.02 0.53 -0.11 -0.55 8.37 8.23 1efeA2 LEU 15 HA -0.07 -0.00 0.38 -0.75 4.35 3.90 1efeA2 LEU 15 HB2 -0.00 0.11 0.18 -0.04 1.64 1.88 1efeA2 LEU 15 HB3 -0.21 -0.00 0.00 -0.04 1.64 1.39 1efeA2 LEU 15 HG -0.06 0.07 0.08 -0.04 1.64 1.68 1efeA2 LEU 15 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1efeA2 LEU 15 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 1efeA2 TYR 16 H 0.23 0.49 -0.10 -0.55 8.29 8.36 1efeA2 TYR 16 HA 0.10 -0.01 0.40 -0.75 4.56 4.30 1efeA2 TYR 16 HB2 0.01 0.13 0.17 -0.04 3.06 3.33 1efeA2 TYR 16 HB3 0.03 0.00 -0.03 -0.04 2.98 2.94 1efeA2 TYR 16 HD2 0.04 0.11 0.02 -0.04 7.15 7.28 1efeA2 TYR 16 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 1efeA2 LEU 17 H 0.12 0.53 -0.10 -0.55 8.37 8.37 1efeA2 LEU 17 HA 0.07 0.02 0.41 -0.75 4.35 4.09 1efeA2 LEU 17 HB2 0.03 0.25 0.19 -0.04 1.64 2.07 1efeA2 LEU 17 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 1efeA2 LEU 17 HG 0.04 -0.01 0.03 -0.04 1.64 1.66 1efeA2 LEU 17 HD13 0.06 0.02 0.02 -0.04 0.93 0.98 1efeA2 LEU 17 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1efeA2 VAL 18 H 0.01 0.63 -0.09 -0.55 8.24 8.24 1efeA2 VAL 18 HA 0.00 -0.01 0.43 -0.75 4.13 3.80 1efeA2 VAL 18 HB -0.02 0.06 0.17 -0.04 2.12 2.29 1efeA2 VAL 18 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.78 1efeA2 VAL 18 HG23 -0.02 -0.06 0.04 -0.04 0.95 0.87 1efeA2 CYS 19 H -0.01 0.60 0.02 -0.55 8.50 8.56 1efeA2 CYS 19 HA 0.01 0.01 0.49 -0.75 4.58 4.34 1efeA2 CYS 19 HB2 0.03 0.12 0.24 -0.04 2.97 3.33 1efeA2 CYS 19 HB3 0.14 -0.06 0.10 -0.04 2.97 3.10 1efeA2 GLY 20 H 0.05 0.31 0.10 -0.55 8.43 8.35 1efeA2 GLY 20 HA2 0.07 0.02 0.36 -0.51 4.01 3.95 1efeA2 GLY 20 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 1efeA2 GLU 21 H 0.08 0.09 -0.31 -0.55 8.60 7.91 1efeA2 GLU 21 HA -0.04 0.15 0.82 -0.75 4.29 4.47 1efeA2 GLU 21 HB2 0.03 0.02 -0.04 -0.04 2.09 2.06 1efeA2 GLU 21 HB3 -0.05 -0.14 0.05 -0.04 1.99 1.81 1efeA2 GLU 21 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1efeA2 GLU 21 HG3 0.01 0.28 -0.61 -0.04 2.34 1.98 1efeA2 ARG 22 H -0.15 0.18 0.10 -0.55 8.46 8.04 1efeA2 ARG 22 HA -0.67 0.20 0.65 -0.75 4.34 3.76 1efeA2 ARG 22 HB2 -0.14 -0.02 0.07 -0.04 1.90 1.76 1efeA2 ARG 22 HB3 -0.20 0.05 0.13 -0.04 1.80 1.73 1efeA2 ARG 22 HG2 -0.15 0.04 -0.05 -0.04 1.67 1.48 1efeA2 ARG 22 HG3 -0.11 -0.06 -0.17 -0.04 1.67 1.29 1efeA2 ARG 22 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1efeA2 ARG 22 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.12 1efeA2 GLY 23 H -0.25 0.03 -0.41 -0.55 8.43 7.25 1efeA2 GLY 23 HA2 -0.29 0.02 0.36 -0.51 4.01 3.59 1efeA2 GLY 23 HA3 -0.20 0.04 0.28 -0.51 4.01 3.62 1efeA2 PHE 24 H -0.39 0.07 -0.21 -0.55 8.34 7.26 1efeA2 PHE 24 HA -0.39 0.04 0.53 -0.75 4.62 4.04 1efeA2 PHE 24 HB2 -0.20 -0.06 0.03 -0.04 3.15 2.89 1efeA2 PHE 24 HB3 -0.17 0.11 0.15 -0.04 3.06 3.12 1efeA2 PHE 24 HD2 0.03 -0.00 -0.14 -0.04 7.28 7.12 1efeA2 PHE 24 HE2 -0.06 -0.02 0.01 -0.04 7.38 7.28 1efeA2 PHE 24 HZ -0.43 -0.06 -0.03 -0.04 7.32 6.75 1efeA2 PHE 25 H -0.25 0.12 0.21 -0.55 8.34 7.86 1efeA2 PHE 25 HA 0.01 0.17 0.48 -0.75 4.62 4.53 1efeA2 PHE 25 HB2 0.06 -0.11 0.16 -0.04 3.15 3.21 1efeA2 PHE 25 HB3 0.05 0.00 0.04 -0.04 3.06 3.11 1efeA2 PHE 25 HD2 -0.00 -0.02 0.04 -0.04 7.28 7.26 1efeA2 PHE 25 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.31 1efeA2 PHE 25 HZ -0.01 -0.05 0.03 -0.04 7.32 7.25 1efeA2 TYR 26 H 0.24 0.04 0.00 -0.55 8.29 8.02 1efeA2 TYR 26 HA 0.14 -0.01 0.27 -0.75 4.56 4.19 1efeA2 TYR 26 HB2 0.38 0.07 -0.65 -0.04 3.06 2.82 1efeA2 TYR 26 HB3 0.16 0.03 0.18 -0.04 2.98 3.32 1efeA2 TYR 26 HD2 -0.01 0.07 -0.08 -0.04 7.15 7.09 1efeA2 TYR 26 HE2 -0.23 -0.09 -0.05 -0.04 6.85 6.44 1efeA2 THR 27 H 0.23 -0.04 -0.17 -0.55 8.28 7.75 1efeA2 THR 27 HA 0.14 0.15 0.49 -0.75 4.39 4.42 1efeA2 THR 27 HB 0.11 -0.04 -0.01 -0.04 4.32 4.35 1efeA2 THR 27 HG23 0.09 -0.01 -0.06 -0.04 1.22 1.18 1efeA2 PRO 28 HA 0.09 0.01 0.43 -0.51 4.44 4.46 1efeA2 PRO 28 HB2 0.05 0.04 -0.04 -0.04 2.28 2.29 1efeA2 PRO 28 HB3 0.06 -0.02 0.06 -0.04 2.02 2.07 1efeA2 PRO 28 HG2 0.05 0.08 0.04 -0.04 2.03 2.16 1efeA2 PRO 28 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 1efeA2 PRO 28 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 1efeA2 PRO 28 HD3 0.08 0.19 0.22 -0.04 3.65 4.11 1efeA2 LYS 29 H 0.05 0.09 0.19 -0.55 8.42 8.19 1efeA2 LYS 29 HA 0.04 0.12 0.45 -0.75 4.32 4.18 1efeA2 LYS 29 HB2 0.03 -0.08 0.14 -0.04 1.87 1.92 1efeA2 LYS 29 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 1efeA2 LYS 29 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 1efeA2 LYS 29 HG3 0.05 0.03 0.14 -0.04 1.46 1.64 1efeA2 LYS 29 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1efeA2 LYS 29 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 1efeA2 LYS 29 HE2 0.03 0.22 0.05 -0.04 2.99 3.25 1efeA2 LYS 29 HE3 0.02 -0.07 0.06 -0.04 2.99 2.96 1efeA2 THR 30 H 0.05 -0.06 -0.07 -0.55 8.28 7.65 1efeA2 THR 30 HA 0.07 0.32 0.29 -0.75 4.39 4.31 1efeA2 THR 30 HB 0.04 0.04 0.28 -0.04 4.32 4.64 1efeA2 THR 30 HG23 0.05 0.04 0.01 -0.04 1.22 1.28 1efeA2 ARG 31 H 0.04 0.74 0.25 -0.55 8.46 8.93 1efeA2 ARG 31 HA 0.04 0.02 0.30 -0.75 4.34 3.95 1efeA2 ARG 31 HB2 0.05 0.09 -0.27 -0.04 1.90 1.73 1efeA2 ARG 31 HB3 0.04 -0.14 0.17 -0.04 1.80 1.82 1efeA2 ARG 31 HG2 0.03 0.00 -0.41 -0.04 1.67 1.25 1efeA2 ARG 31 HG3 0.02 -0.05 -0.12 -0.04 1.67 1.47 1efeA2 ARG 31 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 1efeA2 ARG 31 HD3 0.03 0.09 0.06 -0.04 3.22 3.36 1efeA2 ARG 32 H 0.08 0.03 0.16 -0.55 8.46 8.17 1efeA2 ARG 32 HA 0.06 0.05 0.36 -0.75 4.34 4.05 1efeA2 ARG 32 HB2 0.16 -0.06 0.12 -0.04 1.90 2.08 1efeA2 ARG 32 HB3 0.10 0.00 0.03 -0.04 1.80 1.90 1efeA2 ARG 32 HG2 0.05 0.04 0.05 -0.04 1.67 1.76 1efeA2 ARG 32 HG3 0.05 -0.05 0.09 -0.04 1.67 1.72 1efeA2 ARG 32 HD2 0.06 0.01 0.02 -0.04 3.22 3.26 1efeA2 ARG 32 HD3 0.04 0.00 0.02 -0.04 3.22 3.24 1efeA2 TYR 33 H 0.27 -0.00 -0.21 -0.55 8.29 7.80 1efeA2 TYR 33 HA 0.01 0.03 0.45 -0.75 4.56 4.29 1efeA2 TYR 33 HB2 0.01 0.02 0.05 -0.04 3.06 3.09 1efeA2 TYR 33 HB3 0.01 -0.11 -0.24 -0.04 2.98 2.60 1efeA2 TYR 33 HD2 0.01 -0.07 -0.11 -0.04 7.15 6.94 1efeA2 TYR 33 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 1efeA2 PRO 34 HA 0.02 0.16 0.41 -0.51 4.44 4.52 1efeA2 PRO 34 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1efeA2 PRO 34 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 1efeA2 PRO 34 HG2 -0.04 -0.09 0.11 -0.04 2.03 1.97 1efeA2 PRO 34 HG3 -0.10 0.05 0.09 -0.04 2.03 2.03 1efeA2 PRO 34 HD2 -0.25 -0.01 0.18 -0.04 3.68 3.56 1efeA2 PRO 34 HD3 -0.21 0.21 0.21 -0.04 3.65 3.82 1efeA2 GLY 35 H 0.07 0.02 -0.10 -0.55 8.43 7.87 1efeA2 GLY 35 HA2 0.05 0.19 0.61 -0.51 4.01 4.34 1efeA2 GLY 35 HA3 0.06 -0.08 0.34 -0.51 4.01 3.83 1efeA2 ASP 36 H 0.09 0.18 0.03 -0.55 8.40 8.15 1efeA2 ASP 36 HA 0.06 0.07 0.52 -0.75 4.63 4.53 1efeA2 ASP 36 HB2 0.05 0.19 -0.38 -0.04 2.71 2.52 1efeA2 ASP 36 HB3 0.04 -0.00 -0.08 -0.04 2.70 2.62 1efeA2 VAL 37 H -0.04 0.17 0.08 -0.55 8.24 7.89 1efeA2 VAL 37 HA -0.04 0.10 0.49 -0.75 4.13 3.92 1efeA2 VAL 37 HB -0.13 -0.04 0.15 -0.04 2.12 2.06 1efeA2 VAL 37 HG13 -0.13 0.01 -0.05 -0.04 0.97 0.76 1efeA2 VAL 37 HG23 -0.49 0.02 0.02 -0.04 0.95 0.46 1efeA2 LYS 38 H -0.03 0.16 0.04 -0.55 8.42 8.04 1efeA2 LYS 38 HA -0.01 0.17 0.60 -0.75 4.32 4.33 1efeA2 LYS 38 HB2 -0.02 0.01 -0.07 -0.04 1.87 1.75 1efeA2 LYS 38 HB3 -0.01 -0.16 0.02 -0.04 1.79 1.59 1efeA2 LYS 38 HG2 -0.02 0.06 0.06 -0.04 1.46 1.52 1efeA2 LYS 38 HG3 -0.03 0.00 -0.69 -0.04 1.46 0.69 1efeA2 LYS 38 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.53 1efeA2 LYS 38 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1efeA2 LYS 38 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1efeA2 LYS 38 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1efeA2 ARG 39 H 0.01 0.15 0.12 -0.55 8.46 8.18 1efeA2 ARG 39 HA 0.05 0.17 0.48 -0.75 4.34 4.29 1efeA2 ARG 39 HB2 0.02 -0.17 0.17 -0.04 1.90 1.88 1efeA2 ARG 39 HB3 0.11 0.03 0.06 -0.04 1.80 1.96 1efeA2 ARG 39 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1efeA2 ARG 39 HG3 -0.04 0.04 0.03 -0.04 1.67 1.66 1efeA2 ARG 39 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1efeA2 ARG 39 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.22 1efeA2 GLY 40 H 0.01 -0.00 -0.10 -0.55 8.43 7.79 1efeA2 GLY 40 HA2 0.01 0.04 0.30 -0.51 4.01 3.84 1efeA2 GLY 40 HA3 0.02 0.32 0.67 -0.51 4.01 4.51 1efeA2 ILE 41 H 0.03 0.33 -0.55 -0.55 8.25 7.51 1efeA2 ILE 41 HA -0.16 0.15 0.45 -0.75 4.18 3.87 1efeA2 ILE 41 HB 0.07 -0.06 0.04 -0.04 1.89 1.90 1efeA2 ILE 41 HG12 -0.05 0.04 0.01 -0.04 1.49 1.45 1efeA2 ILE 41 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 1efeA2 ILE 41 HG23 -0.67 0.02 -0.05 -0.04 0.93 0.19 1efeA2 ILE 41 HD13 -0.22 0.03 0.01 -0.04 0.88 0.66 1efeA2 VAL 42 H 0.01 0.03 -0.13 -0.55 8.24 7.59 1efeA2 VAL 42 HA -0.05 0.18 0.42 -0.75 4.13 3.92 1efeA2 VAL 42 HB -0.03 0.05 0.02 -0.04 2.12 2.13 1efeA2 VAL 42 HG13 -0.02 0.03 0.01 -0.04 0.97 0.94 1efeA2 VAL 42 HG23 -0.01 -0.04 0.02 -0.04 0.95 0.88 1efeA2 GLU 43 H -0.02 -0.04 -0.28 -0.55 8.60 7.72 1efeA2 GLU 43 HA -0.01 0.08 0.41 -0.75 4.29 4.01 1efeA2 GLU 43 HB2 -0.01 0.09 0.03 -0.04 2.09 2.15 1efeA2 GLU 43 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 1efeA2 GLU 43 HG2 -0.01 -0.26 -0.02 -0.04 2.34 2.01 1efeA2 GLU 43 HG3 -0.01 0.18 -0.09 -0.04 2.34 2.38 1efeA2 GLN 44 H -0.03 0.25 -0.41 -0.55 8.47 7.73 1efeA2 GLN 44 HA 0.01 0.05 0.40 -0.75 4.36 4.06 1efeA2 GLN 44 HB2 -0.04 0.14 0.15 -0.04 2.15 2.36 1efeA2 GLN 44 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 1efeA2 GLN 44 HG2 0.03 -0.04 0.03 -0.04 2.40 2.39 1efeA2 GLN 44 HG3 0.00 0.14 0.12 -0.04 2.39 2.62 1efeA2 GLN 44 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 1efeA2 GLN 44 HE22 0.10 -0.00 -0.04 -0.04 7.69 7.71 1efeA2 CYS 45 H -0.04 0.24 -0.21 -0.55 8.50 7.95 1efeA2 CYS 45 HA 0.04 0.20 0.58 -0.75 4.58 4.64 1efeA2 CYS 45 HB2 -0.03 0.08 0.17 -0.04 2.97 3.15 1efeA2 CYS 45 HB3 0.01 -0.06 0.15 -0.04 2.97 3.02 1efeA2 CYS 46 H 0.00 0.22 -0.22 -0.55 8.50 7.96 1efeA2 CYS 46 HA 0.04 0.00 0.26 -0.75 4.58 4.13 1efeA2 CYS 46 HB2 -0.01 0.03 0.18 -0.04 2.97 3.13 1efeA2 CYS 46 HB3 -0.02 -0.05 -0.02 -0.04 2.97 2.84 1efeA2 THR 47 H 0.00 0.36 -0.27 -0.55 8.28 7.82 1efeA2 THR 47 HA -0.05 -0.01 0.41 -0.75 4.39 3.97 1efeA2 THR 47 HB 0.01 0.12 0.11 -0.04 4.32 4.51 1efeA2 THR 47 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.12 1efeA2 SER 48 H 0.05 0.30 -0.25 -0.55 8.46 8.02 1efeA2 SER 48 HA 0.16 0.11 0.75 -0.75 4.49 4.75 1efeA2 SER 48 HB2 0.06 0.03 -0.05 -0.04 3.95 3.95 1efeA2 SER 48 HB3 0.07 -0.04 0.04 -0.04 3.93 3.96 1efeA2 ILE 49 H 0.13 0.08 0.10 -0.55 8.25 8.02 1efeA2 ILE 49 HA 0.02 0.00 0.44 -0.75 4.18 3.90 1efeA2 ILE 49 HB -0.01 -0.05 0.14 -0.04 1.89 1.94 1efeA2 ILE 49 HG12 -0.42 0.07 -0.05 -0.04 1.49 1.05 1efeA2 ILE 49 HG13 -0.19 -0.05 0.06 -0.04 1.21 0.98 1efeA2 ILE 49 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.72 1efeA2 ILE 49 HD13 -0.11 0.01 0.02 -0.04 0.88 0.76 1efeA2 CYS 50 H 0.03 0.10 0.28 -0.55 8.50 8.36 1efeA2 CYS 50 HA 0.06 0.07 0.62 -0.75 4.58 4.58 1efeA2 CYS 50 HB2 0.03 -0.01 0.23 -0.04 2.97 3.18 1efeA2 CYS 50 HB3 0.05 0.01 -0.01 -0.04 2.97 2.97 1efeA2 SER 51 H 0.07 0.11 0.17 -0.55 8.46 8.26 1efeA2 SER 51 HA 0.04 0.18 0.52 -0.75 4.49 4.47 1efeA2 SER 51 HB2 0.06 -0.04 0.13 -0.04 3.95 4.06 1efeA2 SER 51 HB3 0.04 0.14 0.11 -0.04 3.93 4.19 1efeA2 LEU 52 H 0.05 0.21 0.17 -0.55 8.37 8.26 1efeA2 LEU 52 HA 0.03 0.12 0.38 -0.75 4.35 4.13 1efeA2 LEU 52 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 1efeA2 LEU 52 HB3 0.06 -0.04 0.13 -0.04 1.64 1.74 1efeA2 LEU 52 HG 0.02 -0.01 -0.20 -0.04 1.64 1.40 1efeA2 LEU 52 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 1efeA2 LEU 52 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1efeA2 TYR 53 H 0.17 0.08 -0.15 -0.55 8.29 7.84 1efeA2 TYR 53 HA -0.01 0.12 0.36 -0.75 4.56 4.27 1efeA2 TYR 53 HB2 -0.01 0.03 0.09 -0.04 3.06 3.13 1efeA2 TYR 53 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.92 1efeA2 TYR 53 HD2 -0.03 -0.01 -0.20 -0.04 7.15 6.88 1efeA2 TYR 53 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1efeA2 GLN 54 H 0.17 0.07 -0.37 -0.55 8.47 7.80 1efeA2 GLN 54 HA 0.01 0.08 0.42 -0.75 4.36 4.12 1efeA2 GLN 54 HB2 0.13 0.10 0.11 -0.04 2.15 2.45 1efeA2 GLN 54 HB3 0.19 0.04 0.00 -0.04 2.02 2.21 1efeA2 GLN 54 HG2 0.10 0.06 0.01 -0.04 2.40 2.53 1efeA2 GLN 54 HG3 0.18 -0.10 0.00 -0.04 2.39 2.44 1efeA2 GLN 54 HE21 0.05 0.02 0.00 -0.04 6.97 7.00 1efeA2 GLN 54 HE22 0.05 0.05 0.02 -0.04 7.69 7.77 1efeA2 LEU 55 H 0.07 0.39 -0.19 -0.55 8.37 8.09 1efeA2 LEU 55 HA 0.18 0.01 0.35 -0.75 4.35 4.13 1efeA2 LEU 55 HB2 0.01 0.12 0.16 -0.04 1.64 1.88 1efeA2 LEU 55 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 1efeA2 LEU 55 HG 0.06 0.03 -0.05 -0.04 1.64 1.64 1efeA2 LEU 55 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 1efeA2 LEU 55 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1efeA2 GLU 56 H -0.05 0.50 -0.18 -0.55 8.60 8.32 1efeA2 GLU 56 HA -0.07 0.06 0.31 -0.75 4.29 3.84 1efeA2 GLU 56 HB2 -0.21 0.09 0.12 -0.04 2.09 2.04 1efeA2 GLU 56 HB3 -0.14 -0.01 -0.02 -0.04 1.99 1.78 1efeA2 GLU 56 HG2 -0.05 0.05 -0.02 -0.04 2.34 2.28 1efeA2 GLU 56 HG3 -0.05 0.09 0.05 -0.04 2.34 2.39 1efeA2 ASN 57 H -0.22 0.34 -0.35 -0.55 8.53 7.76 1efeA2 ASN 57 HA -0.22 0.01 0.38 -0.75 4.76 4.17 1efeA2 ASN 57 HB2 -0.33 0.02 0.14 -0.04 2.88 2.67 1efeA2 ASN 57 HB3 -0.35 0.16 0.21 -0.04 2.79 2.76 1efeA2 ASN 57 HD21 -0.64 0.00 -0.08 -0.04 7.03 6.27 1efeA2 ASN 57 HD22 -0.28 -0.03 -0.07 -0.04 7.74 7.32 1efeA2 TYR 58 H -0.13 0.50 -0.16 -0.55 8.29 7.94 1efeA2 TYR 58 HA -0.15 -0.01 0.38 -0.75 4.56 4.03 1efeA2 TYR 58 HB2 -0.16 0.19 0.19 -0.04 3.06 3.24 1efeA2 TYR 58 HB3 -0.27 -0.08 0.00 -0.04 2.98 2.59 1efeA2 TYR 58 HD2 -0.12 0.03 -0.09 -0.04 7.15 6.93 1efeA2 TYR 58 HE2 -0.04 -0.05 -0.04 -0.04 6.85 6.67 1efeA2 CYS 59 H -0.05 0.38 -0.37 -0.55 8.50 7.90 1efeA2 CYS 59 HA -0.03 -0.01 0.55 -0.75 4.58 4.35 1efeA2 CYS 59 HB2 -0.06 0.11 0.12 -0.04 2.97 3.10 1efeA2 CYS 59 HB3 0.05 -0.06 0.06 -0.04 2.97 2.98 1efeA2 ASN 60 H -0.08 0.30 -0.49 -0.55 8.53 7.72 1efeA2 ASN 60 HA -0.05 0.02 0.24 -0.75 4.76 4.22 1efeA2 ASN 60 HB2 -0.11 0.27 0.21 -0.04 2.88 3.20 1efeA2 ASN 60 HB3 -0.08 -0.09 0.07 -0.04 2.79 2.64 1efeA2 ASN 60 HD21 -0.16 -0.05 -0.03 -0.04 7.03 6.75 1efeA2 ASN 60 HD22 -0.19 -0.07 -0.18 -0.04 7.74 7.25