============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 16.923 77.378 25.705 -99.200 -91.000 TYR 10 0.840 29.213 82.855 23.084 -99.200 -91.000 TYR 21 0.840 26.619 65.878 22.158 -99.200 -91.000 PHE 22 1.000 24.700 73.383 16.961 -99.200 -91.000 TYR 23 0.840 16.596 71.204 17.414 -99.200 -91.000 PHE 33 1.000 28.658 74.324 20.901 -99.200 -91.000 TYR 35 0.840 31.233 76.149 26.852 -99.200 -91.000 PHE 45 1.000 20.655 71.671 25.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aalA1 ARG 1 HA -0.13 -0.03 0.07 -0.75 4.34 3.50 1aalA1 ARG 1 HB2 -0.10 -0.02 -0.14 -0.04 1.90 1.60 1aalA1 ARG 1 HB3 -0.09 -0.11 -0.08 -0.04 1.80 1.47 1aalA1 ARG 1 HG2 -0.22 0.03 -0.11 -0.04 1.67 1.33 1aalA1 ARG 1 HG3 -0.21 0.07 -0.14 -0.04 1.67 1.35 1aalA1 ARG 1 HD2 -0.09 -0.11 -0.20 -0.04 3.22 2.79 1aalA1 ARG 1 HD3 -0.15 -0.09 -0.10 -0.04 3.22 2.84 1aalA1 PRO 2 HA -0.17 0.01 0.47 -0.51 4.44 4.24 1aalA1 PRO 2 HB2 -1.43 -0.11 0.02 -0.04 2.28 0.71 1aalA1 PRO 2 HB3 -0.35 -0.02 0.10 -0.04 2.02 1.71 1aalA1 PRO 2 HG2 -0.24 0.05 0.07 -0.04 2.03 1.87 1aalA1 PRO 2 HG3 -0.12 0.03 0.08 -0.04 2.03 1.98 1aalA1 PRO 2 HD2 -0.28 0.13 0.17 -0.04 3.68 3.66 1aalA1 PRO 2 HD3 -0.15 0.19 0.18 -0.04 3.65 3.83 1aalA1 ASP 3 H -0.09 0.12 0.20 -0.55 8.40 8.09 1aalA1 ASP 3 HA -0.06 0.20 0.45 -0.75 4.63 4.47 1aalA1 ASP 3 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 1aalA1 ASP 3 HB3 0.01 0.01 0.08 -0.04 2.70 2.75 1aalA1 PHE 4 H -0.08 0.08 -0.24 -0.55 8.34 7.54 1aalA1 PHE 4 HA 0.02 0.09 0.40 -0.75 4.62 4.37 1aalA1 PHE 4 HB2 0.01 -0.09 0.09 -0.04 3.15 3.11 1aalA1 PHE 4 HB3 0.01 0.01 0.08 -0.04 3.06 3.11 1aalA1 PHE 4 HD2 0.05 -0.02 -0.32 -0.04 7.28 6.96 1aalA1 PHE 4 HE2 0.16 0.03 -0.09 -0.04 7.38 7.43 1aalA1 PHE 4 HZ 0.12 0.03 -0.05 -0.04 7.32 7.38 1aalA1 CYS 5 H -0.36 0.51 -0.54 -0.55 8.50 7.57 1aalA1 CYS 5 HA 0.24 -0.02 0.44 -0.75 4.58 4.49 1aalA1 CYS 5 HB2 -0.11 0.23 -0.05 -0.04 2.97 2.99 1aalA1 CYS 5 HB3 0.02 -0.02 0.03 -0.04 2.97 2.96 1aalA1 LEU 6 H 0.06 0.47 -0.31 -0.55 8.37 8.04 1aalA1 LEU 6 HA 0.11 0.03 0.69 -0.75 4.35 4.42 1aalA1 LEU 6 HB2 0.04 0.09 0.07 -0.04 1.64 1.80 1aalA1 LEU 6 HB3 0.05 -0.08 0.10 -0.04 1.64 1.67 1aalA1 LEU 6 HG 0.01 0.04 -0.03 -0.04 1.64 1.62 1aalA1 LEU 6 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1aalA1 LEU 6 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 1aalA1 GLU 7 H 0.13 0.24 -0.26 -0.55 8.60 8.16 1aalA1 GLU 7 HA 0.03 0.09 0.66 -0.75 4.29 4.31 1aalA1 GLU 7 HB2 0.03 0.09 -0.05 -0.04 2.09 2.12 1aalA1 GLU 7 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 1aalA1 GLU 7 HG2 0.08 0.00 0.07 -0.04 2.34 2.45 1aalA1 GLU 7 HG3 0.17 0.55 0.28 -0.04 2.34 3.30 1aalA1 PRO 8 HA -0.12 0.06 0.46 -0.51 4.44 4.34 1aalA1 PRO 8 HB2 -0.10 0.07 -0.01 -0.04 2.28 2.19 1aalA1 PRO 8 HB3 -0.09 -0.02 0.13 -0.04 2.02 2.00 1aalA1 PRO 8 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.04 1aalA1 PRO 8 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1aalA1 PRO 8 HD2 -0.03 0.04 0.17 -0.04 3.68 3.83 1aalA1 PRO 8 HD3 -0.00 0.15 0.28 -0.04 3.65 4.04 1aalA1 PRO 9 HA -0.60 0.15 0.44 -0.51 4.44 3.92 1aalA1 PRO 9 HB2 -1.84 -0.02 -0.14 -0.04 2.28 0.24 1aalA1 PRO 9 HB3 -1.93 0.04 -0.03 -0.04 2.02 0.07 1aalA1 PRO 9 HG2 -0.58 -0.00 0.05 -0.04 2.03 1.46 1aalA1 PRO 9 HG3 -1.39 0.03 -0.00 -0.04 2.03 0.63 1aalA1 PRO 9 HD2 -0.38 0.06 0.21 -0.04 3.68 3.52 1aalA1 PRO 9 HD3 -0.88 0.16 0.16 -0.04 3.65 3.04 1aalA1 TYR 10 H -0.28 0.18 0.09 -0.55 8.29 7.72 1aalA1 TYR 10 HA -0.09 0.11 0.92 -0.75 4.56 4.75 1aalA1 TYR 10 HB2 -0.09 0.11 -0.09 -0.04 3.06 2.95 1aalA1 TYR 10 HB3 -0.06 -0.08 0.17 -0.04 2.98 2.96 1aalA1 TYR 10 HD2 0.02 -0.01 0.02 -0.04 7.15 7.13 1aalA1 TYR 10 HE2 0.03 0.15 0.07 -0.04 6.85 7.06 1aalA1 THR 11 H -0.11 0.18 0.12 -0.55 8.28 7.92 1aalA1 THR 11 HA 0.24 0.07 0.51 -0.75 4.39 4.45 1aalA1 THR 11 HB -0.10 0.01 0.15 -0.04 4.32 4.34 1aalA1 THR 11 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 1aalA1 GLY 12 H -0.89 0.01 -0.02 -0.55 8.43 6.99 1aalA1 GLY 12 HA2 -0.75 0.01 0.31 -0.51 4.01 3.07 1aalA1 GLY 12 HA3 -0.31 0.28 0.67 -0.51 4.01 4.14 1aalA1 PRO 13 HA -0.07 0.19 0.64 -0.51 4.44 4.70 1aalA1 PRO 13 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1aalA1 PRO 13 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 1aalA1 PRO 13 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.96 1aalA1 PRO 13 HG3 0.05 0.03 0.03 -0.04 2.03 2.09 1aalA1 PRO 13 HD2 -0.03 0.25 0.14 -0.04 3.68 4.00 1aalA1 PRO 13 HD3 0.03 0.11 0.20 -0.04 3.65 3.95 1aalA1 CYS 14 H -0.12 0.03 -0.08 -0.55 8.50 7.78 1aalA1 CYS 14 HA -0.08 0.06 0.47 -0.75 4.58 4.28 1aalA1 CYS 14 HB2 -0.20 -0.09 -0.21 -0.04 2.97 2.44 1aalA1 CYS 14 HB3 -0.12 -0.03 0.13 -0.04 2.97 2.91 1aalA1 LYS 15 H -0.08 0.03 0.18 -0.55 8.42 7.99 1aalA1 LYS 15 HA -0.08 0.33 0.99 -0.75 4.32 4.80 1aalA1 LYS 15 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 1aalA1 LYS 15 HB3 -0.05 -0.01 0.18 -0.04 1.79 1.87 1aalA1 LYS 15 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.33 1aalA1 LYS 15 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.35 1aalA1 LYS 15 HD2 -0.06 0.11 -0.01 -0.04 1.69 1.69 1aalA1 LYS 15 HD3 -0.05 0.18 -0.17 -0.04 1.68 1.60 1aalA1 LYS 15 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1aalA1 LYS 15 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.87 1aalA1 ALA 16 H -0.12 0.26 0.03 -0.55 8.40 8.02 1aalA1 ALA 16 HA -0.07 0.02 0.45 -0.75 4.34 3.99 1aalA1 ALA 16 HB3 -0.11 0.01 -0.04 -0.04 1.41 1.23 1aalA1 ARG 17 H -0.06 0.13 0.04 -0.55 8.46 8.02 1aalA1 ARG 17 HA -0.07 0.16 0.66 -0.75 4.34 4.34 1aalA1 ARG 17 HB2 -0.04 -0.05 0.18 -0.04 1.90 1.95 1aalA1 ARG 17 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.73 1aalA1 ARG 17 HG2 -0.03 0.00 -0.02 -0.04 1.67 1.58 1aalA1 ARG 17 HG3 -0.04 0.00 -0.07 -0.04 1.67 1.51 1aalA1 ARG 17 HD2 -0.04 0.06 -0.09 -0.04 3.22 3.11 1aalA1 ARG 17 HD3 -0.05 -0.03 -0.19 -0.04 3.22 2.91 1aalA1 ILE 18 H -0.08 0.56 0.10 -0.55 8.25 8.29 1aalA1 ILE 18 HA -0.04 0.14 0.91 -0.75 4.18 4.44 1aalA1 ILE 18 HB 0.04 -0.02 0.00 -0.04 1.89 1.87 1aalA1 ILE 18 HG12 -0.03 0.05 -0.14 -0.04 1.49 1.34 1aalA1 ILE 18 HG13 -0.08 -0.08 -0.50 -0.04 1.21 0.51 1aalA1 ILE 18 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 1aalA1 ILE 18 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1aalA1 ILE 19 H -0.06 0.14 0.14 -0.55 8.25 7.92 1aalA1 ILE 19 HA -0.21 0.23 0.77 -0.75 4.18 4.21 1aalA1 ILE 19 HB -0.10 -0.03 0.13 -0.04 1.89 1.85 1aalA1 ILE 19 HG12 -0.10 0.05 -0.13 -0.04 1.49 1.27 1aalA1 ILE 19 HG13 -0.07 -0.03 -0.10 -0.04 1.21 0.97 1aalA1 ILE 19 HG23 -0.26 -0.00 -0.08 -0.04 0.93 0.54 1aalA1 ILE 19 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 1aalA1 ARG 20 H -0.50 0.62 0.43 -0.55 8.46 8.46 1aalA1 ARG 20 HA -0.10 0.21 0.84 -0.75 4.34 4.53 1aalA1 ARG 20 HB2 -0.80 -0.03 -0.06 -0.04 1.90 0.97 1aalA1 ARG 20 HB3 -0.04 0.00 0.11 -0.04 1.80 1.84 1aalA1 ARG 20 HG2 -0.09 -0.02 -0.57 -0.04 1.67 0.95 1aalA1 ARG 20 HG3 -0.21 -0.05 -0.17 -0.04 1.67 1.20 1aalA1 ARG 20 HD2 -0.04 -0.07 -0.29 -0.04 3.22 2.78 1aalA1 ARG 20 HD3 0.05 0.14 0.04 -0.04 3.22 3.40 1aalA1 TYR 21 H 0.38 0.59 0.28 -0.55 8.29 8.98 1aalA1 TYR 21 HA 0.30 0.34 1.13 -0.75 4.56 5.58 1aalA1 TYR 21 HB2 0.25 -0.09 -0.19 -0.04 3.06 2.98 1aalA1 TYR 21 HB3 0.14 0.03 -0.11 -0.04 2.98 3.00 1aalA1 TYR 21 HD2 0.08 0.12 -0.35 -0.04 7.15 6.96 1aalA1 TYR 21 HE2 0.03 0.12 -0.11 -0.04 6.85 6.85 1aalA1 PHE 22 H 0.29 0.69 0.33 -0.55 8.34 9.09 1aalA1 PHE 22 HA 0.51 0.09 0.58 -0.75 4.62 5.05 1aalA1 PHE 22 HB2 0.10 0.15 -0.01 -0.04 3.15 3.34 1aalA1 PHE 22 HB3 0.09 0.01 -0.24 -0.04 3.06 2.89 1aalA1 PHE 22 HD2 0.20 0.13 -0.35 -0.04 7.28 7.22 1aalA1 PHE 22 HE2 0.04 0.06 -0.21 -0.04 7.38 7.23 1aalA1 PHE 22 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 1aalA1 TYR 23 H 0.51 0.22 0.08 -0.55 8.29 8.54 1aalA1 TYR 23 HA -0.11 0.04 0.53 -0.75 4.56 4.26 1aalA1 TYR 23 HB2 0.02 -0.07 -0.09 -0.04 3.06 2.88 1aalA1 TYR 23 HB3 0.13 0.09 0.11 -0.04 2.98 3.27 1aalA1 TYR 23 HD2 -0.02 0.01 -0.25 -0.04 7.15 6.84 1aalA1 TYR 23 HE2 -0.03 0.00 -0.23 -0.04 6.85 6.55 1aalA1 ASN 24 H -0.67 0.65 0.18 -0.55 8.53 8.15 1aalA1 ASN 24 HA 0.04 0.14 0.65 -0.75 4.76 4.84 1aalA1 ASN 24 HB2 -0.41 0.03 0.06 -0.04 2.88 2.52 1aalA1 ASN 24 HB3 -0.31 0.05 0.24 -0.04 2.79 2.73 1aalA1 ASN 24 HD21 0.07 0.02 0.02 -0.04 7.03 7.09 1aalA1 ASN 24 HD22 0.06 0.06 0.01 -0.04 7.74 7.83 1aalA1 ALA 25 H -0.01 0.39 0.07 -0.55 8.40 8.31 1aalA1 ALA 25 HA -0.16 0.08 0.30 -0.75 4.34 3.80 1aalA1 ALA 25 HB3 0.16 0.05 0.03 -0.04 1.41 1.61 1aalA1 LYS 26 H -0.03 0.02 -0.29 -0.55 8.42 7.57 1aalA1 LYS 26 HA -0.00 0.13 0.38 -0.75 4.32 4.07 1aalA1 LYS 26 HB2 -0.00 -0.07 0.04 -0.04 1.87 1.80 1aalA1 LYS 26 HB3 0.00 0.04 0.00 -0.04 1.79 1.79 1aalA1 LYS 26 HG2 0.01 0.01 0.01 -0.04 1.46 1.46 1aalA1 LYS 26 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 1aalA1 LYS 26 HD2 0.04 0.08 0.02 -0.04 1.69 1.78 1aalA1 LYS 26 HD3 0.03 -0.12 0.04 -0.04 1.68 1.59 1aalA1 LYS 26 HE2 0.03 0.02 0.01 -0.04 2.99 3.02 1aalA1 LYS 26 HE3 0.07 0.00 0.02 -0.04 2.99 3.04 1aalA1 ALA 27 H -0.07 0.01 -0.08 -0.55 8.40 7.72 1aalA1 ALA 27 HA -0.04 0.09 0.42 -0.75 4.34 4.05 1aalA1 ALA 27 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.35 1aalA1 GLY 28 H -0.19 0.36 -0.38 -0.55 8.43 7.67 1aalA1 GLY 28 HA2 -0.09 0.06 0.19 -0.51 4.01 3.65 1aalA1 GLY 28 HA3 -0.02 0.04 0.35 -0.51 4.01 3.87 1aalA1 LEU 29 H -0.34 0.22 -0.07 -0.55 8.37 7.64 1aalA1 LEU 29 HA -0.07 0.14 0.82 -0.75 4.35 4.48 1aalA1 LEU 29 HB2 -0.14 -0.10 -0.19 -0.04 1.64 1.16 1aalA1 LEU 29 HB3 -0.09 0.09 -0.10 -0.04 1.64 1.49 1aalA1 LEU 29 HG -0.06 0.22 -0.44 -0.04 1.64 1.32 1aalA1 LEU 29 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1aalA1 LEU 29 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.84 1aalA1 VAL 30 H -0.04 0.14 0.13 -0.55 8.24 7.92 1aalA1 VAL 30 HA -0.15 0.18 0.62 -0.75 4.13 4.03 1aalA1 VAL 30 HB -0.00 -0.02 0.11 -0.04 2.12 2.16 1aalA1 VAL 30 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.91 1aalA1 VAL 30 HG23 0.08 0.01 -0.14 -0.04 0.95 0.87 1aalA1 GLN 31 H -0.38 0.66 0.41 -0.55 8.47 8.61 1aalA1 GLN 31 HA -0.03 0.12 0.72 -0.75 4.36 4.42 1aalA1 GLN 31 HB2 -0.59 0.01 0.01 -0.04 2.15 1.54 1aalA1 GLN 31 HB3 -0.00 -0.01 0.18 -0.04 2.02 2.15 1aalA1 GLN 31 HG2 -0.08 0.05 -0.05 -0.04 2.40 2.28 1aalA1 GLN 31 HG3 -0.26 -0.00 -0.64 -0.04 2.39 1.45 1aalA1 GLN 31 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1aalA1 GLN 31 HE22 -0.06 0.03 -0.06 -0.04 7.69 7.56 1aalA1 THR 32 H 0.09 0.15 0.20 -0.55 8.28 8.17 1aalA1 THR 32 HA 0.02 0.28 1.22 -0.75 4.39 5.15 1aalA1 THR 32 HB -0.16 0.05 0.07 -0.04 4.32 4.23 1aalA1 THR 32 HG23 -0.38 -0.01 -0.10 -0.04 1.22 0.69 1aalA1 PHE 33 H -0.05 0.67 0.38 -0.55 8.34 8.78 1aalA1 PHE 33 HA 0.06 0.13 0.57 -0.75 4.62 4.63 1aalA1 PHE 33 HB2 -0.04 -0.00 0.05 -0.04 3.15 3.12 1aalA1 PHE 33 HB3 0.04 0.06 -0.18 -0.04 3.06 2.94 1aalA1 PHE 33 HD2 0.17 0.05 -0.38 -0.04 7.28 7.09 1aalA1 PHE 33 HE2 0.10 0.10 -0.41 -0.04 7.38 7.13 1aalA1 PHE 33 HZ -0.12 0.01 -0.11 -0.04 7.32 7.05 1aalA1 VAL 34 H 0.12 0.17 0.10 -0.55 8.24 8.08 1aalA1 VAL 34 HA -0.18 0.22 0.79 -0.75 4.13 4.20 1aalA1 VAL 34 HB 0.02 -0.02 0.16 -0.04 2.12 2.23 1aalA1 VAL 34 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 1aalA1 VAL 34 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1aalA1 TYR 35 H -0.16 0.71 0.31 -0.55 8.29 8.60 1aalA1 TYR 35 HA -0.03 0.15 0.71 -0.75 4.56 4.64 1aalA1 TYR 35 HB2 -0.39 0.00 -0.05 -0.04 3.06 2.58 1aalA1 TYR 35 HB3 -0.21 0.02 0.05 -0.04 2.98 2.81 1aalA1 TYR 35 HD2 -0.00 0.14 -0.00 -0.04 7.15 7.25 1aalA1 TYR 35 HE2 0.02 0.13 -0.26 -0.04 6.85 6.69 1aalA1 GLY 36 H -0.22 0.70 0.24 -0.55 8.43 8.60 1aalA1 GLY 36 HA2 -0.20 0.52 0.42 -0.51 4.01 4.24 1aalA1 GLY 36 HA3 -0.23 0.29 0.14 -0.51 4.01 3.70 1aalA1 GLY 37 H -2.05 0.12 -0.28 -0.55 8.43 5.67 1aalA1 GLY 37 HA2 -0.49 0.01 0.20 -0.51 4.01 3.22 1aalA1 GLY 37 HA3 -0.32 0.20 0.99 -0.51 4.01 4.37 1aalA1 CYS 38 H -0.41 0.23 -0.06 -0.55 8.50 7.72 1aalA1 CYS 38 HA 0.06 0.11 0.72 -0.75 4.58 4.71 1aalA1 CYS 38 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 1aalA1 CYS 38 HB3 -0.04 0.07 -0.12 -0.04 2.97 2.84 1aalA1 ARG 39 H 0.12 0.14 0.14 -0.55 8.46 8.30 1aalA1 ARG 39 HA 0.12 0.04 0.34 -0.75 4.34 4.09 1aalA1 ARG 39 HB2 0.31 0.11 0.30 -0.04 1.90 2.58 1aalA1 ARG 39 HB3 0.20 0.02 0.15 -0.04 1.80 2.13 1aalA1 ARG 39 HG2 0.06 -0.08 -0.41 -0.04 1.67 1.21 1aalA1 ARG 39 HG3 0.11 0.03 -0.03 -0.04 1.67 1.73 1aalA1 ARG 39 HD2 0.07 0.05 0.04 -0.04 3.22 3.34 1aalA1 ARG 39 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.15 1aalA1 ALA 40 H 0.20 -0.02 -0.07 -0.55 8.40 7.97 1aalA1 ALA 40 HA 0.24 0.13 0.39 -0.75 4.34 4.35 1aalA1 ALA 40 HB3 -0.12 0.02 -0.05 -0.04 1.41 1.22 1aalA1 LYS 41 H 0.09 0.12 0.13 -0.55 8.42 8.21 1aalA1 LYS 41 HA -0.11 0.10 0.55 -0.75 4.32 4.11 1aalA1 LYS 41 HB2 -0.00 0.03 0.09 -0.04 1.87 1.94 1aalA1 LYS 41 HB3 -0.10 -0.07 0.11 -0.04 1.79 1.70 1aalA1 LYS 41 HG2 -0.22 0.01 -0.02 -0.04 1.46 1.18 1aalA1 LYS 41 HG3 -0.37 0.09 -0.04 -0.04 1.46 1.10 1aalA1 LYS 41 HD2 -0.33 0.04 -0.02 -0.04 1.69 1.34 1aalA1 LYS 41 HD3 -0.20 -0.02 0.02 -0.04 1.68 1.45 1aalA1 LYS 41 HE2 -0.34 -0.02 -0.01 -0.04 2.99 2.57 1aalA1 LYS 41 HE3 -1.05 0.00 -0.02 -0.04 2.99 1.88 1aalA1 ARG 42 H -0.20 0.12 0.11 -0.55 8.46 7.94 1aalA1 ARG 42 HA -0.44 0.16 0.45 -0.75 4.34 3.76 1aalA1 ARG 42 HB2 -0.68 -0.02 0.10 -0.04 1.90 1.25 1aalA1 ARG 42 HB3 -2.00 0.01 0.01 -0.04 1.80 -0.22 1aalA1 ARG 42 HG2 -0.46 0.04 -0.00 -0.04 1.67 1.21 1aalA1 ARG 42 HG3 -0.31 -0.01 -0.02 -0.04 1.67 1.29 1aalA1 ARG 42 HD2 -0.69 -0.01 0.01 -0.04 3.22 2.49 1aalA1 ARG 42 HD3 -0.23 0.02 0.00 -0.04 3.22 2.97 1aalA1 ASN 43 H -0.05 0.07 -0.22 -0.55 8.53 7.79 1aalA1 ASN 43 HA 0.24 0.06 0.52 -0.75 4.76 4.82 1aalA1 ASN 43 HB2 0.29 0.20 0.11 -0.04 2.88 3.43 1aalA1 ASN 43 HB3 0.10 0.01 0.11 -0.04 2.79 2.97 1aalA1 ASN 43 HD21 0.44 0.35 0.16 -0.04 7.03 7.95 1aalA1 ASN 43 HD22 0.25 0.44 0.05 -0.04 7.74 8.44 1aalA1 ASN 44 H -0.79 0.59 -0.26 -0.55 8.53 7.52 1aalA1 ASN 44 HA 0.23 0.15 0.56 -0.75 4.76 4.94 1aalA1 ASN 44 HB2 0.04 0.04 -0.23 -0.04 2.88 2.69 1aalA1 ASN 44 HB3 -0.21 0.22 -0.14 -0.04 2.79 2.62 1aalA1 ASN 44 HD21 -1.65 -0.06 -0.11 -0.04 7.03 5.17 1aalA1 ASN 44 HD22 -0.43 0.01 -0.06 -0.04 7.74 7.23 1aalA1 PHE 45 H 0.41 0.62 0.30 -0.55 8.34 9.11 1aalA1 PHE 45 HA 0.09 0.18 0.96 -0.75 4.62 5.09 1aalA1 PHE 45 HB2 0.19 0.01 -0.00 -0.04 3.15 3.31 1aalA1 PHE 45 HB3 0.09 -0.16 0.11 -0.04 3.06 3.07 1aalA1 PHE 45 HD2 0.16 0.06 -0.14 -0.04 7.28 7.32 1aalA1 PHE 45 HE2 0.20 -0.00 -0.05 -0.04 7.38 7.49 1aalA1 PHE 45 HZ 0.37 0.04 -0.06 -0.04 7.32 7.63 1aalA1 LYS 46 H 0.23 0.16 0.19 -0.55 8.42 8.44 1aalA1 LYS 46 HA 0.19 0.21 0.66 -0.75 4.32 4.62 1aalA1 LYS 46 HB2 0.10 -0.01 0.15 -0.04 1.87 2.07 1aalA1 LYS 46 HB3 0.10 0.02 0.08 -0.04 1.79 1.94 1aalA1 LYS 46 HG2 0.08 0.06 0.06 -0.04 1.46 1.62 1aalA1 LYS 46 HG3 0.07 -0.00 -0.09 -0.04 1.46 1.39 1aalA1 LYS 46 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1aalA1 LYS 46 HD3 0.05 0.03 -0.00 -0.04 1.68 1.71 1aalA1 LYS 46 HE2 0.05 -0.03 0.02 -0.04 2.99 3.00 1aalA1 LYS 46 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 1aalA1 SER 47 H 0.14 0.13 0.02 -0.55 8.46 8.20 1aalA1 SER 47 HA -0.28 0.26 0.64 -0.75 4.49 4.36 1aalA1 SER 47 HB2 -0.14 0.01 0.09 -0.04 3.95 3.87 1aalA1 SER 47 HB3 -0.01 0.18 -0.17 -0.04 3.93 3.88 1aalA1 ALA 48 H -0.87 0.27 0.09 -0.55 8.40 7.34 1aalA1 ALA 48 HA -0.34 0.09 0.37 -0.75 4.34 3.71 1aalA1 ALA 48 HB3 -0.39 0.05 0.05 -0.04 1.41 1.08 1aalA1 GLU 49 H -0.19 0.09 -0.17 -0.55 8.60 7.78 1aalA1 GLU 49 HA -0.11 0.12 0.35 -0.75 4.29 3.89 1aalA1 GLU 49 HB2 -0.08 0.01 -0.03 -0.04 2.09 1.96 1aalA1 GLU 49 HB3 -0.07 0.09 0.03 -0.04 1.99 2.00 1aalA1 GLU 49 HG2 -0.07 0.06 0.01 -0.04 2.34 2.30 1aalA1 GLU 49 HG3 -0.07 0.00 0.01 -0.04 2.34 2.24 1aalA1 ASP 50 H -0.11 0.03 -0.36 -0.55 8.40 7.41 1aalA1 ASP 50 HA -0.07 0.12 0.44 -0.75 4.63 4.36 1aalA1 ASP 50 HB2 0.06 -0.00 0.17 -0.04 2.71 2.89 1aalA1 ASP 50 HB3 0.20 0.08 0.03 -0.04 2.70 2.97 1aalA1 ALA 51 H -0.33 0.33 -0.14 -0.55 8.40 7.71 1aalA1 ALA 51 HA -2.23 0.07 0.28 -0.75 4.34 1.70 1aalA1 ALA 51 HB3 -0.18 0.02 -0.13 -0.04 1.41 1.08 1aalA1 MET 52 H -0.21 0.54 -0.14 -0.55 8.47 8.12 1aalA1 MET 52 HA -0.14 0.04 0.44 -0.75 4.52 4.10 1aalA1 MET 52 HB2 -0.07 -0.02 0.06 -0.04 2.15 2.08 1aalA1 MET 52 HB3 -0.10 0.04 0.06 -0.04 2.03 1.99 1aalA1 MET 52 HG2 -0.05 -0.02 -0.05 -0.04 2.63 2.47 1aalA1 MET 52 HG3 -0.08 0.02 -0.23 -0.04 2.56 2.23 1aalA1 MET 52 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.06 1aalA1 ARG 53 H -0.16 0.61 -0.12 -0.55 8.46 8.25 1aalA1 ARG 53 HA -0.09 0.03 0.43 -0.75 4.34 3.97 1aalA1 ARG 53 HB2 -0.08 0.10 0.16 -0.04 1.90 2.04 1aalA1 ARG 53 HB3 -0.08 0.06 0.13 -0.04 1.80 1.86 1aalA1 ARG 53 HG2 -0.04 0.03 -0.09 -0.04 1.67 1.53 1aalA1 ARG 53 HG3 -0.05 -0.03 0.06 -0.04 1.67 1.62 1aalA1 ARG 53 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1aalA1 ARG 53 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1aalA1 THR 54 H -0.21 0.45 -0.20 -0.55 8.28 7.77 1aalA1 THR 54 HA -0.02 0.07 0.59 -0.75 4.39 4.28 1aalA1 THR 54 HB -0.14 0.02 0.13 -0.04 4.32 4.28 1aalA1 THR 54 HG23 0.39 -0.01 -0.08 -0.04 1.22 1.47 1aalA1 CYS 55 H -0.28 0.60 0.04 -0.55 8.50 8.31 1aalA1 CYS 55 HA -0.29 0.19 0.84 -0.75 4.58 4.56 1aalA1 CYS 55 HB2 -0.40 0.08 0.02 -0.04 2.97 2.63 1aalA1 CYS 55 HB3 -0.78 0.03 0.03 -0.04 2.97 2.21 1aalA1 GLY 56 H -0.28 0.42 -0.09 -0.55 8.43 7.93 1aalA1 GLY 56 HA2 -0.36 0.11 0.63 -0.51 4.01 3.88 1aalA1 GLY 56 HA3 -0.18 -0.02 0.34 -0.51 4.01 3.63 1aalA1 GLY 57 H -0.16 0.11 -0.35 -0.55 8.43 7.48 1aalA1 GLY 57 HA2 -0.08 -0.04 0.22 -0.51 4.01 3.60 1aalA1 GLY 57 HA3 -0.09 0.05 0.27 -0.51 4.01 3.73 1aalA1 ALA 58 H -0.06 0.03 0.04 -0.55 8.40 7.87 1aalA1 ALA 58 HA -0.04 0.13 0.30 -0.75 4.34 3.98 1aalA1 ALA 58 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40