============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 11 1.040 2.026 -3.076 4.860 -99.200 -91.000 TRP6 11 1.020 3.683 -2.384 6.391 -99.200 -91.000 TYR 13 0.840 -1.796 5.864 0.562 -99.200 -91.000 PHE 14 1.000 2.326 6.248 5.319 -99.200 -91.000 PHE 16 1.000 8.419 -4.024 5.621 -99.200 -91.000 TRP 27 1.040 13.261 -0.708 16.702 -99.200 -91.000 TRP6 27 1.020 14.919 -0.702 18.381 -99.200 -91.000 TYR 31 0.840 10.491 5.535 4.969 -99.200 -91.000 TYR 41 0.840 1.908 -2.243 13.065 -99.200 -91.000 TYR 50 0.840 -2.908 9.961 14.234 -99.200 -91.000 HIS 51 0.900 2.129 10.480 8.199 -99.200 -91.000 HIS 56 0.900 0.975 13.396 3.235 -99.200 -91.000 PHE 60 1.000 -8.633 9.022 6.536 -99.200 -91.000 PHE 63 1.000 -6.540 3.201 4.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct5A19 GLY 1 HA2 -0.00 -0.03 0.12 -0.51 4.01 3.59 2ct5A19 GLY 1 HA3 -0.00 -0.11 0.21 -0.51 4.01 3.59 2ct5A19 SER 2 H -0.00 0.01 0.11 -0.55 8.46 8.03 2ct5A19 SER 2 HA 0.00 0.23 0.91 -0.75 4.49 4.88 2ct5A19 SER 2 HB2 -0.00 -0.08 0.16 -0.04 3.95 3.98 2ct5A19 SER 2 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.90 2ct5A19 SER 3 H -0.00 0.01 0.17 -0.55 8.46 8.09 2ct5A19 SER 3 HA 0.00 0.20 0.87 -0.75 4.49 4.82 2ct5A19 SER 3 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2ct5A19 SER 3 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 2ct5A19 GLY 4 H 0.00 0.12 0.07 -0.55 8.43 8.08 2ct5A19 GLY 4 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 2ct5A19 GLY 4 HA3 0.00 0.24 0.61 -0.51 4.01 4.36 2ct5A19 SER 5 H 0.01 0.13 0.16 -0.55 8.46 8.21 2ct5A19 SER 5 HA 0.02 0.20 0.85 -0.75 4.49 4.81 2ct5A19 SER 5 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2ct5A19 SER 5 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 2ct5A19 SER 6 H 0.04 0.18 0.08 -0.55 8.46 8.21 2ct5A19 SER 6 HA 0.05 0.20 0.76 -0.75 4.49 4.75 2ct5A19 SER 6 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 2ct5A19 SER 6 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 2ct5A19 GLY 7 H 0.08 0.07 -0.12 -0.55 8.43 7.91 2ct5A19 GLY 7 HA2 0.10 0.12 0.48 -0.51 4.01 4.21 2ct5A19 GLY 7 HA3 0.15 -0.02 0.37 -0.51 4.01 4.00 2ct5A19 SER 8 H 0.24 0.16 0.10 -0.55 8.46 8.41 2ct5A19 SER 8 HA 0.13 0.25 0.65 -0.75 4.49 4.76 2ct5A19 SER 8 HB2 0.19 0.13 -0.21 -0.04 3.95 4.02 2ct5A19 SER 8 HB3 0.22 -0.14 0.05 -0.04 3.93 4.01 2ct5A19 LYS 9 H 0.13 0.28 0.07 -0.55 8.42 8.35 2ct5A19 LYS 9 HA 0.14 0.16 0.75 -0.75 4.32 4.63 2ct5A19 LYS 9 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 2ct5A19 LYS 9 HB3 0.00 0.10 0.21 -0.04 1.79 2.06 2ct5A19 LYS 9 HG2 0.06 0.04 0.14 -0.04 1.46 1.66 2ct5A19 LYS 9 HG3 0.06 -0.03 0.08 -0.04 1.46 1.53 2ct5A19 LYS 9 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 2ct5A19 LYS 9 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2ct5A19 LYS 9 HE2 -0.07 -0.00 0.04 -0.04 2.99 2.92 2ct5A19 LYS 9 HE3 -0.13 0.00 0.08 -0.04 2.99 2.91 2ct5A19 VAL 10 H 0.16 0.01 -0.54 -0.55 8.24 7.32 2ct5A19 VAL 10 HA 0.23 0.31 0.92 -0.75 4.13 4.84 2ct5A19 VAL 10 HB 0.09 0.09 -0.05 -0.04 2.12 2.20 2ct5A19 VAL 10 HG13 -0.37 0.00 -0.03 -0.04 0.97 0.53 2ct5A19 VAL 10 HG23 -0.39 -0.02 -0.06 -0.04 0.95 0.44 2ct5A19 TRP 11 H 0.04 0.02 0.03 -0.55 7.97 7.51 2ct5A19 TRP 11 HA 0.07 0.18 0.35 -0.75 4.62 4.46 2ct5A19 TRP 11 HB2 0.06 -0.00 0.11 -0.04 3.23 3.36 2ct5A19 TRP 11 HB3 0.07 0.07 -0.02 -0.04 3.23 3.31 2ct5A19 TRP 11 HD1 0.08 0.02 0.10 -0.04 7.22 7.38 2ct5A19 TRP 11 HE1 0.05 0.01 0.01 -0.04 10.20 10.24 2ct5A19 TRP 11 HE3 0.20 0.34 0.24 -0.04 7.59 8.34 2ct5A19 TRP 11 HZ2 -0.20 0.01 0.01 -0.04 7.44 7.21 2ct5A19 TRP 11 HZ3 0.14 0.01 0.04 -0.04 7.13 7.28 2ct5A19 TRP 11 HH2 -0.38 0.01 -0.02 -0.04 7.19 6.76 2ct5A19 LYS 12 H 0.21 0.03 -0.43 -0.55 8.42 7.68 2ct5A19 LYS 12 HA 0.03 0.02 0.20 -0.75 4.32 3.82 2ct5A19 LYS 12 HB2 -0.05 0.00 -0.13 -0.04 1.87 1.65 2ct5A19 LYS 12 HB3 -0.17 0.05 -0.10 -0.04 1.79 1.53 2ct5A19 LYS 12 HG2 0.08 -0.09 -0.02 -0.04 1.46 1.39 2ct5A19 LYS 12 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 2ct5A19 LYS 12 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.61 2ct5A19 LYS 12 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2ct5A19 LYS 12 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2ct5A19 LYS 12 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2ct5A19 TYR 13 H 0.03 0.29 -0.39 -0.55 8.29 7.66 2ct5A19 TYR 13 HA -0.16 0.01 0.41 -0.75 4.56 4.07 2ct5A19 TYR 13 HB2 -0.97 0.09 0.12 -0.04 3.06 2.26 2ct5A19 TYR 13 HB3 -0.96 -0.12 -0.01 -0.04 2.98 1.86 2ct5A19 TYR 13 HD2 -0.16 0.00 0.05 -0.04 7.15 7.00 2ct5A19 TYR 13 HE2 0.08 0.02 0.04 -0.04 6.85 6.94 2ct5A19 PHE 14 H -0.25 0.20 -0.06 -0.55 8.34 7.68 2ct5A19 PHE 14 HA -0.10 0.06 1.06 -0.75 4.62 4.88 2ct5A19 PHE 14 HB2 -0.03 -0.08 0.08 -0.04 3.15 3.07 2ct5A19 PHE 14 HB3 -0.15 0.24 -0.06 -0.04 3.06 3.05 2ct5A19 PHE 14 HD2 -0.11 0.00 -0.21 -0.04 7.28 6.92 2ct5A19 PHE 14 HE2 -0.08 0.06 -0.14 -0.04 7.38 7.18 2ct5A19 PHE 14 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 2ct5A19 GLY 15 H 0.02 0.17 0.12 -0.55 8.43 8.20 2ct5A19 GLY 15 HA2 0.28 0.07 0.85 -0.51 4.01 4.71 2ct5A19 GLY 15 HA3 0.04 0.05 0.24 -0.51 4.01 3.83 2ct5A19 PHE 16 H 0.24 0.14 0.18 -0.55 8.34 8.35 2ct5A19 PHE 16 HA 0.15 0.11 0.74 -0.75 4.62 4.86 2ct5A19 PHE 16 HB2 0.10 0.05 0.13 -0.04 3.15 3.39 2ct5A19 PHE 16 HB3 0.23 0.04 0.16 -0.04 3.06 3.44 2ct5A19 PHE 16 HD2 -0.36 -0.06 0.05 -0.04 7.28 6.87 2ct5A19 PHE 16 HE2 -0.64 0.03 0.05 -0.04 7.38 6.77 2ct5A19 PHE 16 HZ -0.31 0.01 0.04 -0.04 7.32 7.02 2ct5A19 ASP 17 H 0.21 0.21 0.10 -0.55 8.40 8.37 2ct5A19 ASP 17 HA -0.16 0.23 0.76 -0.75 4.63 4.70 2ct5A19 ASP 17 HB2 0.10 0.00 0.12 -0.04 2.71 2.89 2ct5A19 ASP 17 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 2ct5A19 THR 18 H 0.22 0.18 -0.47 -0.55 8.28 7.66 2ct5A19 THR 18 HA 0.08 0.02 0.39 -0.75 4.39 4.13 2ct5A19 THR 18 HB 0.10 0.02 -0.08 -0.04 4.32 4.31 2ct5A19 THR 18 HG23 0.21 0.01 -0.03 -0.04 1.22 1.36 2ct5A19 ASN 19 H 0.01 0.21 0.27 -0.55 8.53 8.48 2ct5A19 ASN 19 HA 0.00 0.21 0.81 -0.75 4.76 5.03 2ct5A19 ASN 19 HB2 -0.01 0.04 -0.04 -0.04 2.88 2.83 2ct5A19 ASN 19 HB3 -0.01 -0.08 0.05 -0.04 2.79 2.71 2ct5A19 ASN 19 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 2ct5A19 ASN 19 HD22 -0.05 0.00 -0.11 -0.04 7.74 7.54 2ct5A19 ALA 20 H -0.01 0.16 0.08 -0.55 8.40 8.08 2ct5A19 ALA 20 HA -0.02 0.13 0.49 -0.75 4.34 4.19 2ct5A19 ALA 20 HB3 -0.01 0.01 0.19 -0.04 1.41 1.56 2ct5A19 GLU 21 H -0.02 0.76 -0.02 -0.55 8.60 8.77 2ct5A19 GLU 21 HA -0.02 0.13 0.62 -0.75 4.29 4.27 2ct5A19 GLU 21 HB2 -0.02 -0.03 -0.15 -0.04 2.09 1.85 2ct5A19 GLU 21 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.93 2ct5A19 GLU 21 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 2ct5A19 GLU 21 HG3 -0.02 0.27 0.06 -0.04 2.34 2.61 2ct5A19 GLY 22 H -0.02 0.13 0.13 -0.55 8.43 8.12 2ct5A19 GLY 22 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 2ct5A19 GLY 22 HA3 -0.03 -0.00 0.41 -0.51 4.01 3.87 2ct5A19 CYS 23 H -0.05 0.13 0.11 -0.55 8.50 8.15 2ct5A19 CYS 23 HA -0.09 0.24 0.79 -0.75 4.58 4.76 2ct5A19 CYS 23 HB2 -0.06 -0.01 0.10 -0.04 2.97 2.96 2ct5A19 CYS 23 HB3 -0.10 0.03 0.15 -0.04 2.97 3.00 2ct5A19 ILE 24 H -0.06 0.31 0.03 -0.55 8.25 7.97 2ct5A19 ILE 24 HA -0.08 0.23 0.90 -0.75 4.18 4.47 2ct5A19 ILE 24 HB -0.01 0.06 0.07 -0.04 1.89 1.98 2ct5A19 ILE 24 HG12 -0.04 -0.16 -0.10 -0.04 1.49 1.16 2ct5A19 ILE 24 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.16 2ct5A19 ILE 24 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.91 2ct5A19 ILE 24 HD13 -0.03 0.04 -0.09 -0.04 0.88 0.75 2ct5A19 LEU 25 H -0.08 0.12 0.00 -0.55 8.37 7.87 2ct5A19 LEU 25 HA -0.04 0.08 0.50 -0.75 4.35 4.14 2ct5A19 LEU 25 HB2 -0.03 0.26 0.11 -0.04 1.64 1.95 2ct5A19 LEU 25 HB3 -0.06 0.01 0.15 -0.04 1.64 1.70 2ct5A19 LEU 25 HG -0.01 0.01 -0.13 -0.04 1.64 1.46 2ct5A19 LEU 25 HD13 0.02 -0.11 -0.46 -0.04 0.93 0.34 2ct5A19 LEU 25 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 2ct5A19 GLN 26 H -0.26 0.43 -0.31 -0.55 8.47 7.78 2ct5A19 GLN 26 HA -0.29 0.21 0.87 -0.75 4.36 4.40 2ct5A19 GLN 26 HB2 -1.04 0.03 -0.05 -0.04 2.15 1.05 2ct5A19 GLN 26 HB3 -1.74 0.00 -0.10 -0.04 2.02 0.15 2ct5A19 GLN 26 HG2 -0.37 -0.07 -0.42 -0.04 2.40 1.49 2ct5A19 GLN 26 HG3 -0.64 0.02 -0.11 -0.04 2.39 1.62 2ct5A19 GLN 26 HE21 -0.19 -0.01 -0.07 -0.04 6.97 6.65 2ct5A19 GLN 26 HE22 -0.13 -0.01 -0.03 -0.04 7.69 7.48 2ct5A19 TRP 27 H -0.41 0.22 0.13 -0.55 7.97 7.36 2ct5A19 TRP 27 HA 0.01 0.09 0.57 -0.75 4.62 4.54 2ct5A19 TRP 27 HB2 0.02 0.04 0.00 -0.04 3.23 3.25 2ct5A19 TRP 27 HB3 0.02 0.12 -0.03 -0.04 3.23 3.29 2ct5A19 TRP 27 HD1 0.03 0.07 -0.18 -0.04 7.22 7.10 2ct5A19 TRP 27 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.16 2ct5A19 TRP 27 HE3 0.01 0.07 -0.13 -0.04 7.59 7.51 2ct5A19 TRP 27 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.39 2ct5A19 TRP 27 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 2ct5A19 TRP 27 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 2ct5A19 LYS 28 H 0.19 0.13 0.11 -0.55 8.42 8.29 2ct5A19 LYS 28 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 2ct5A19 LYS 28 HB2 0.10 0.01 0.18 -0.04 1.87 2.12 2ct5A19 LYS 28 HB3 0.01 -0.01 0.00 -0.04 1.79 1.76 2ct5A19 LYS 28 HG2 -0.01 -0.00 0.09 -0.04 1.46 1.50 2ct5A19 LYS 28 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 2ct5A19 LYS 28 HD2 -0.22 -0.02 0.00 -0.04 1.69 1.41 2ct5A19 LYS 28 HD3 -0.25 0.00 0.06 -0.04 1.68 1.46 2ct5A19 LYS 28 HE2 -0.12 0.00 0.01 -0.04 2.99 2.85 2ct5A19 LYS 28 HE3 -0.38 -0.01 0.01 -0.04 2.99 2.57 2ct5A19 LYS 29 H 0.10 0.14 0.28 -0.55 8.42 8.38 2ct5A19 LYS 29 HA 0.19 0.09 0.87 -0.75 4.32 4.72 2ct5A19 LYS 29 HB2 0.34 0.12 -0.02 -0.04 1.87 2.27 2ct5A19 LYS 29 HB3 0.20 -0.02 0.12 -0.04 1.79 2.04 2ct5A19 LYS 29 HG2 0.21 -0.06 -0.28 -0.04 1.46 1.28 2ct5A19 LYS 29 HG3 0.19 0.00 0.07 -0.04 1.46 1.68 2ct5A19 LYS 29 HD2 0.29 0.02 0.00 -0.04 1.69 1.96 2ct5A19 LYS 29 HD3 0.15 -0.02 -0.02 -0.04 1.68 1.76 2ct5A19 LYS 29 HE2 0.12 -0.00 -0.03 -0.04 2.99 3.03 2ct5A19 LYS 29 HE3 0.13 0.00 -0.07 -0.04 2.99 3.01 2ct5A19 ILE 30 H 0.15 0.34 0.24 -0.55 8.25 8.43 2ct5A19 ILE 30 HA 0.23 0.14 0.94 -0.75 4.18 4.75 2ct5A19 ILE 30 HB 0.06 0.14 -0.08 -0.04 1.89 1.97 2ct5A19 ILE 30 HG12 0.11 -0.07 -0.32 -0.04 1.49 1.17 2ct5A19 ILE 30 HG13 0.02 -0.07 -0.17 -0.04 1.21 0.93 2ct5A19 ILE 30 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.85 2ct5A19 ILE 30 HD13 0.23 0.01 -0.14 -0.04 0.88 0.94 2ct5A19 TYR 31 H 0.03 0.25 0.09 -0.55 8.29 8.11 2ct5A19 TYR 31 HA -0.12 -0.08 0.91 -0.75 4.56 4.52 2ct5A19 TYR 31 HB2 -0.00 0.27 0.15 -0.04 3.06 3.44 2ct5A19 TYR 31 HB3 0.05 -0.05 -0.21 -0.04 2.98 2.72 2ct5A19 TYR 31 HD2 0.06 0.10 -0.31 -0.04 7.15 6.96 2ct5A19 TYR 31 HE2 0.07 -0.04 -0.06 -0.04 6.85 6.77 2ct5A19 CYS 32 H -0.16 0.33 -0.12 -0.55 8.50 8.01 2ct5A19 CYS 32 HA -0.39 0.12 0.63 -0.75 4.58 4.18 2ct5A19 CYS 32 HB2 -1.22 0.08 -0.05 -0.04 2.97 1.74 2ct5A19 CYS 32 HB3 -0.15 -0.11 0.06 -0.04 2.97 2.73 2ct5A19 ARG 33 H 0.09 0.30 0.30 -0.55 8.46 8.60 2ct5A19 ARG 33 HA 0.36 0.16 0.63 -0.75 4.34 4.73 2ct5A19 ARG 33 HB2 0.15 0.03 0.14 -0.04 1.90 2.17 2ct5A19 ARG 33 HB3 0.05 0.04 0.16 -0.04 1.80 2.01 2ct5A19 ARG 33 HG2 0.06 0.10 0.34 -0.04 1.67 2.13 2ct5A19 ARG 33 HG3 0.11 -0.09 0.10 -0.04 1.67 1.75 2ct5A19 ARG 33 HD2 0.06 -0.04 0.00 -0.04 3.22 3.20 2ct5A19 ARG 33 HD3 0.04 -0.04 0.08 -0.04 3.22 3.26 2ct5A19 ILE 34 H 0.17 0.01 -0.05 -0.55 8.25 7.83 2ct5A19 ILE 34 HA 0.08 0.16 0.47 -0.75 4.18 4.13 2ct5A19 ILE 34 HB 0.06 -0.12 0.08 -0.04 1.89 1.86 2ct5A19 ILE 34 HG12 0.02 0.07 0.05 -0.04 1.49 1.60 2ct5A19 ILE 34 HG13 0.15 -0.01 0.11 -0.04 1.21 1.43 2ct5A19 ILE 34 HG23 -0.21 0.02 -0.12 -0.04 0.93 0.58 2ct5A19 ILE 34 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 2ct5A19 CYS 35 H 0.22 -0.02 -0.19 -0.55 8.50 7.96 2ct5A19 CYS 35 HA 0.15 0.29 0.80 -0.75 4.58 5.06 2ct5A19 CYS 35 HB2 0.13 0.07 0.10 -0.04 2.97 3.24 2ct5A19 CYS 35 HB3 0.34 -0.01 -0.07 -0.04 2.97 3.19 2ct5A19 MET 36 H 0.15 0.06 -0.62 -0.55 8.47 7.51 2ct5A19 MET 36 HA 0.17 0.15 0.39 -0.75 4.52 4.47 2ct5A19 MET 36 HB2 0.08 -0.00 -0.15 -0.04 2.15 2.04 2ct5A19 MET 36 HB3 0.06 0.07 0.11 -0.04 2.03 2.23 2ct5A19 MET 36 HG2 0.02 -0.03 0.02 -0.04 2.63 2.60 2ct5A19 MET 36 HG3 0.01 -0.02 0.06 -0.04 2.56 2.57 2ct5A19 MET 36 HE3 0.06 -0.00 0.02 -0.04 2.10 2.14 2ct5A19 ALA 37 H 0.12 0.15 -0.03 -0.55 8.40 8.09 2ct5A19 ALA 37 HA 0.07 0.29 0.88 -0.75 4.34 4.82 2ct5A19 ALA 37 HB3 0.12 -0.01 -0.01 -0.04 1.41 1.47 2ct5A19 GLN 38 H 0.05 0.24 0.17 -0.55 8.47 8.38 2ct5A19 GLN 38 HA 0.07 0.12 1.11 -0.75 4.36 4.91 2ct5A19 GLN 38 HB2 0.07 0.06 0.04 -0.04 2.15 2.28 2ct5A19 GLN 38 HB3 0.05 0.04 -0.07 -0.04 2.02 2.00 2ct5A19 GLN 38 HG2 0.04 -0.05 0.20 -0.04 2.40 2.56 2ct5A19 GLN 38 HG3 0.05 -0.01 -0.09 -0.04 2.39 2.30 2ct5A19 GLN 38 HE21 0.05 -0.00 -0.04 -0.04 6.97 6.94 2ct5A19 GLN 38 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 2ct5A19 ILE 39 H -0.01 0.66 0.32 -0.55 8.25 8.67 2ct5A19 ILE 39 HA 0.02 0.15 0.96 -0.75 4.18 4.56 2ct5A19 ILE 39 HB -0.18 -0.08 -0.18 -0.04 1.89 1.40 2ct5A19 ILE 39 HG12 -0.11 0.08 -0.09 -0.04 1.49 1.32 2ct5A19 ILE 39 HG13 -0.36 -0.13 -0.59 -0.04 1.21 0.09 2ct5A19 ILE 39 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 2ct5A19 ILE 39 HD13 -1.44 0.01 -0.18 -0.04 0.88 -0.78 2ct5A19 ALA 40 H 0.05 0.14 0.12 -0.55 8.40 8.15 2ct5A19 ALA 40 HA 0.08 0.16 0.71 -0.75 4.34 4.54 2ct5A19 ALA 40 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 2ct5A19 TYR 41 H 0.14 0.28 0.13 -0.55 8.29 8.28 2ct5A19 TYR 41 HA -0.02 0.00 0.93 -0.75 4.56 4.72 2ct5A19 TYR 41 HB2 0.02 -0.00 -0.11 -0.04 3.06 2.93 2ct5A19 TYR 41 HB3 0.03 0.10 0.10 -0.04 2.98 3.17 2ct5A19 TYR 41 HD2 -0.03 -0.00 -0.06 -0.04 7.15 7.02 2ct5A19 TYR 41 HE2 -0.03 -0.08 0.02 -0.04 6.85 6.72 2ct5A19 SER 42 H -0.33 -0.04 0.10 -0.55 8.46 7.65 2ct5A19 SER 42 HA -0.16 0.28 0.93 -0.75 4.49 4.80 2ct5A19 SER 42 HB2 -0.13 0.03 -0.04 -0.04 3.95 3.76 2ct5A19 SER 42 HB3 -0.18 -0.19 0.15 -0.04 3.93 3.67 2ct5A19 GLY 43 H -0.31 -0.09 0.13 -0.55 8.43 7.62 2ct5A19 GLY 43 HA2 -0.21 0.34 0.82 -0.51 4.01 4.45 2ct5A19 GLY 43 HA3 -0.17 0.05 0.34 -0.51 4.01 3.72 2ct5A19 ASN 44 H -0.08 0.22 0.10 -0.55 8.53 8.22 2ct5A19 ASN 44 HA 0.08 0.09 0.45 -0.75 4.76 4.63 2ct5A19 ASN 44 HB2 0.02 0.03 0.16 -0.04 2.88 3.04 2ct5A19 ASN 44 HB3 0.02 0.04 0.19 -0.04 2.79 3.00 2ct5A19 ASN 44 HD21 0.06 0.00 -0.02 -0.04 7.03 7.03 2ct5A19 ASN 44 HD22 0.08 0.06 -0.01 -0.04 7.74 7.83 2ct5A19 THR 45 H 0.17 0.35 0.32 -0.55 8.28 8.57 2ct5A19 THR 45 HA 0.09 -0.05 0.33 -0.75 4.39 4.01 2ct5A19 THR 45 HB -0.07 -0.07 0.18 -0.04 4.32 4.32 2ct5A19 THR 45 HG23 -0.09 0.00 0.01 -0.04 1.22 1.10 2ct5A19 SER 46 H -0.13 0.03 -0.56 -0.55 8.46 7.26 2ct5A19 SER 46 HA -0.01 0.29 0.67 -0.75 4.49 4.69 2ct5A19 SER 46 HB2 -0.07 0.05 -0.11 -0.04 3.95 3.78 2ct5A19 SER 46 HB3 -0.11 -0.13 -0.02 -0.04 3.93 3.62 2ct5A19 ASN 47 H -0.10 -0.04 0.03 -0.55 8.53 7.88 2ct5A19 ASN 47 HA -0.02 0.20 0.53 -0.75 4.76 4.71 2ct5A19 ASN 47 HB2 -0.11 -0.03 0.06 -0.04 2.88 2.75 2ct5A19 ASN 47 HB3 -0.03 0.06 0.10 -0.04 2.79 2.88 2ct5A19 ASN 47 HD21 -0.28 -0.00 -0.00 -0.04 7.03 6.70 2ct5A19 ASN 47 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.72 2ct5A19 LEU 48 H 0.01 -0.07 -0.34 -0.55 8.37 7.42 2ct5A19 LEU 48 HA 0.11 0.10 0.23 -0.75 4.35 4.04 2ct5A19 LEU 48 HB2 -0.06 0.00 -0.03 -0.04 1.64 1.51 2ct5A19 LEU 48 HB3 -0.08 0.09 -0.08 -0.04 1.64 1.53 2ct5A19 LEU 48 HG -0.30 0.00 -0.02 -0.04 1.64 1.28 2ct5A19 LEU 48 HD13 0.03 0.02 -0.10 -0.04 0.93 0.84 2ct5A19 LEU 48 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.92 2ct5A19 SER 49 H -0.10 0.21 -0.19 -0.55 8.46 7.84 2ct5A19 SER 49 HA -0.23 0.04 0.32 -0.75 4.49 3.87 2ct5A19 SER 49 HB2 -0.09 0.07 0.04 -0.04 3.95 3.93 2ct5A19 SER 49 HB3 -0.07 0.04 -0.05 -0.04 3.93 3.80 2ct5A19 TYR 50 H 0.07 0.19 -0.44 -0.55 8.29 7.56 2ct5A19 TYR 50 HA -0.22 0.02 0.26 -0.75 4.56 3.86 2ct5A19 TYR 50 HB2 -0.09 0.04 0.09 -0.04 3.06 3.07 2ct5A19 TYR 50 HB3 -0.05 0.12 0.11 -0.04 2.98 3.11 2ct5A19 TYR 50 HD2 -0.07 0.04 -0.05 -0.04 7.15 7.03 2ct5A19 TYR 50 HE2 -0.06 0.00 -0.06 -0.04 6.85 6.70 2ct5A19 HIS 51 H 0.16 0.52 -0.51 -0.55 8.41 8.03 2ct5A19 HIS 51 HA -0.32 0.01 0.36 -0.75 4.63 3.93 2ct5A19 HIS 51 HB2 -0.06 -0.04 0.08 -0.04 3.26 3.21 2ct5A19 HIS 51 HB3 0.04 0.29 0.15 -0.04 3.20 3.64 2ct5A19 HIS 51 HD2 0.29 -0.00 -0.26 -0.04 6.97 6.96 2ct5A19 HIS 51 HE1 -0.06 -0.00 -0.07 -0.04 7.75 7.57 2ct5A19 LEU 52 H 0.10 0.52 -0.04 -0.55 8.37 8.41 2ct5A19 LEU 52 HA 0.08 -0.27 0.56 -0.75 4.35 3.96 2ct5A19 LEU 52 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 2ct5A19 LEU 52 HB3 0.11 0.09 0.07 -0.04 1.64 1.87 2ct5A19 LEU 52 HG 0.40 0.00 0.06 -0.04 1.64 2.06 2ct5A19 LEU 52 HD13 -0.56 0.00 -0.06 -0.04 0.93 0.27 2ct5A19 LEU 52 HD23 0.26 -0.04 -0.02 -0.04 0.89 1.04 2ct5A19 GLU 53 H -0.36 0.36 -0.11 -0.55 8.60 7.95 2ct5A19 GLU 53 HA -0.44 -0.02 0.21 -0.75 4.29 3.28 2ct5A19 GLU 53 HB2 -1.39 -0.07 -0.02 -0.04 2.09 0.57 2ct5A19 GLU 53 HB3 -0.54 0.13 -0.00 -0.04 1.99 1.54 2ct5A19 GLU 53 HG2 -0.33 0.04 -0.13 -0.04 2.34 1.88 2ct5A19 GLU 53 HG3 -0.67 -0.01 0.02 -0.04 2.34 1.64 2ct5A19 LYS 54 H -0.42 0.15 -1.02 -0.55 8.42 6.58 2ct5A19 LYS 54 HA -0.23 0.12 0.79 -0.75 4.32 4.25 2ct5A19 LYS 54 HB2 -0.53 0.06 0.07 -0.04 1.87 1.44 2ct5A19 LYS 54 HB3 -0.29 -0.05 -0.01 -0.04 1.79 1.40 2ct5A19 LYS 54 HG2 -0.53 -0.01 -0.17 -0.04 1.46 0.71 2ct5A19 LYS 54 HG3 -0.57 -0.07 -0.05 -0.04 1.46 0.73 2ct5A19 LYS 54 HD2 -0.15 -0.01 0.01 -0.04 1.69 1.49 2ct5A19 LYS 54 HD3 -0.17 0.06 -0.10 -0.04 1.68 1.44 2ct5A19 LYS 54 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 2ct5A19 LYS 54 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 2ct5A19 ASN 55 H -0.40 0.50 0.19 -0.55 8.53 8.27 2ct5A19 ASN 55 HA -0.33 0.07 0.65 -0.75 4.76 4.39 2ct5A19 ASN 55 HB2 -0.64 0.02 0.22 -0.04 2.88 2.44 2ct5A19 ASN 55 HB3 -0.72 -0.09 0.05 -0.04 2.79 1.99 2ct5A19 ASN 55 HD21 -0.64 0.46 0.24 -0.04 7.03 7.04 2ct5A19 ASN 55 HD22 -0.43 -0.08 0.03 -0.04 7.74 7.22 2ct5A19 HIS 56 H -0.09 0.01 0.21 -0.55 8.41 7.99 2ct5A19 HIS 56 HA 0.01 0.24 0.87 -0.75 4.63 5.00 2ct5A19 HIS 56 HB2 0.09 -0.09 0.19 -0.04 3.26 3.42 2ct5A19 HIS 56 HB3 0.08 -0.06 0.08 -0.04 3.20 3.25 2ct5A19 HIS 56 HD2 0.07 0.05 -0.04 -0.04 6.97 7.01 2ct5A19 HIS 56 HE1 0.24 -0.10 -0.07 -0.04 7.75 7.78 2ct5A19 PRO 57 HA 0.12 0.15 0.29 -0.51 4.44 4.50 2ct5A19 PRO 57 HB2 0.07 0.00 -0.05 -0.04 2.28 2.26 2ct5A19 PRO 57 HB3 0.03 0.18 0.03 -0.04 2.02 2.22 2ct5A19 PRO 57 HG2 0.05 -0.09 0.10 -0.04 2.03 2.05 2ct5A19 PRO 57 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 2ct5A19 PRO 57 HD2 0.05 -0.01 0.30 -0.04 3.68 3.98 2ct5A19 PRO 57 HD3 -0.03 0.55 0.05 -0.04 3.65 4.17 2ct5A19 GLU 58 H 0.11 0.19 -0.08 -0.55 8.60 8.27 2ct5A19 GLU 58 HA 0.08 0.14 0.44 -0.75 4.29 4.19 2ct5A19 GLU 58 HB2 0.07 0.05 -0.01 -0.04 2.09 2.16 2ct5A19 GLU 58 HB3 0.07 0.05 0.07 -0.04 1.99 2.14 2ct5A19 GLU 58 HG2 0.11 0.03 0.06 -0.04 2.34 2.50 2ct5A19 GLU 58 HG3 0.13 -0.11 -0.04 -0.04 2.34 2.28 2ct5A19 GLU 59 H 0.16 0.05 -0.34 -0.55 8.60 7.92 2ct5A19 GLU 59 HA 0.20 0.11 0.37 -0.75 4.29 4.21 2ct5A19 GLU 59 HB2 0.13 0.07 0.04 -0.04 2.09 2.28 2ct5A19 GLU 59 HB3 0.09 0.01 -0.00 -0.04 1.99 2.04 2ct5A19 GLU 59 HG2 0.13 -0.07 -0.01 -0.04 2.34 2.34 2ct5A19 GLU 59 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2ct5A19 PHE 60 H 0.19 0.30 -0.42 -0.55 8.34 7.85 2ct5A19 PHE 60 HA -0.15 0.01 0.38 -0.75 4.62 4.11 2ct5A19 PHE 60 HB2 -0.07 -0.12 -0.09 -0.04 3.15 2.82 2ct5A19 PHE 60 HB3 -0.01 0.14 0.05 -0.04 3.06 3.20 2ct5A19 PHE 60 HD2 -0.06 -0.01 -0.03 -0.04 7.28 7.14 2ct5A19 PHE 60 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 2ct5A19 PHE 60 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 2ct5A19 CYS 61 H 0.07 0.48 -0.06 -0.55 8.50 8.44 2ct5A19 CYS 61 HA -0.43 0.10 0.34 -0.75 4.58 3.84 2ct5A19 CYS 61 HB2 0.02 0.10 0.16 -0.04 2.97 3.21 2ct5A19 CYS 61 HB3 -0.01 -0.02 0.06 -0.04 2.97 2.96 2ct5A19 GLU 62 H 0.02 0.38 -0.27 -0.55 8.60 8.19 2ct5A19 GLU 62 HA 0.00 0.01 0.26 -0.75 4.29 3.81 2ct5A19 GLU 62 HB2 0.14 0.07 0.05 -0.04 2.09 2.31 2ct5A19 GLU 62 HB3 0.09 -0.06 -0.02 -0.04 1.99 1.96 2ct5A19 GLU 62 HG2 0.05 0.04 0.09 -0.04 2.34 2.48 2ct5A19 GLU 62 HG3 0.07 -0.08 -0.02 -0.04 2.34 2.28 2ct5A19 PHE 63 H 0.13 0.31 -0.56 -0.55 8.34 7.67 2ct5A19 PHE 63 HA 0.05 -0.01 0.49 -0.75 4.62 4.39 2ct5A19 PHE 63 HB2 -0.02 -0.09 0.15 -0.04 3.15 3.15 2ct5A19 PHE 63 HB3 -0.16 0.19 0.24 -0.04 3.06 3.29 2ct5A19 PHE 63 HD2 -0.04 0.18 -0.06 -0.04 7.28 7.32 2ct5A19 PHE 63 HE2 0.02 -0.10 -0.17 -0.04 7.38 7.08 2ct5A19 PHE 63 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 2ct5A19 VAL 64 H -0.12 0.53 -0.39 -0.55 8.24 7.71 2ct5A19 VAL 64 HA -0.32 0.01 0.95 -0.75 4.13 4.02 2ct5A19 VAL 64 HB -0.05 -0.10 -0.05 -0.04 2.12 1.88 2ct5A19 VAL 64 HG13 -0.73 0.06 0.04 -0.04 0.97 0.30 2ct5A19 VAL 64 HG23 -0.10 0.00 -0.06 -0.04 0.95 0.76 2ct5A19 LYS 65 H -0.17 0.12 -0.00 -0.55 8.42 7.81 2ct5A19 LYS 65 HA -0.08 0.11 0.38 -0.75 4.32 3.97 2ct5A19 LYS 65 HB2 -0.09 -0.08 0.14 -0.04 1.87 1.80 2ct5A19 LYS 65 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.64 2ct5A19 LYS 65 HG2 -0.08 0.16 0.01 -0.04 1.46 1.51 2ct5A19 LYS 65 HG3 -0.07 -0.04 0.04 -0.04 1.46 1.35 2ct5A19 LYS 65 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.60 2ct5A19 LYS 65 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 2ct5A19 LYS 65 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.86 2ct5A19 LYS 65 HE3 -0.04 0.05 0.01 -0.04 2.99 2.96 2ct5A19 SER 66 H -0.09 -0.01 -0.06 -0.55 8.46 7.75 2ct5A19 SER 66 HA -0.04 -0.04 0.38 -0.75 4.49 4.03 2ct5A19 SER 66 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.93 2ct5A19 SER 66 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 2ct5A19 ASN 67 H -0.02 0.02 0.22 -0.55 8.53 8.20 2ct5A19 ASN 67 HA -0.02 0.23 0.81 -0.75 4.76 5.04 2ct5A19 ASN 67 HB2 -0.01 -0.00 0.13 -0.04 2.88 2.97 2ct5A19 ASN 67 HB3 -0.02 0.08 0.11 -0.04 2.79 2.92 2ct5A19 ASN 67 HD21 -0.01 0.02 0.05 -0.04 7.03 7.05 2ct5A19 ASN 67 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.61 2ct5A19 SER 68 H 0.01 0.26 0.18 -0.55 8.46 8.37 2ct5A19 SER 68 HA 0.01 0.10 0.69 -0.75 4.49 4.54 2ct5A19 SER 68 HB2 0.02 0.08 -0.13 -0.04 3.95 3.87 2ct5A19 SER 68 HB3 0.03 -0.00 -0.08 -0.04 3.93 3.84 2ct5A19 GLY 69 H 0.01 0.11 0.12 -0.55 8.43 8.13 2ct5A19 GLY 69 HA2 0.01 0.18 0.63 -0.51 4.01 4.33 2ct5A19 GLY 69 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 2ct5A19 PRO 70 HA 0.02 0.02 0.41 -0.51 4.44 4.39 2ct5A19 PRO 70 HB2 0.01 0.16 -0.02 -0.04 2.28 2.40 2ct5A19 PRO 70 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 2ct5A19 PRO 70 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2ct5A19 PRO 70 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2ct5A19 PRO 70 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 2ct5A19 PRO 70 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 2ct5A19 SER 71 H 0.01 0.25 0.27 -0.55 8.46 8.45 2ct5A19 SER 71 HA 0.01 0.01 0.29 -0.75 4.49 4.04 2ct5A19 SER 71 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 2ct5A19 SER 71 HB3 0.01 -0.01 0.00 -0.04 3.93 3.88 2ct5A19 SER 72 H 0.01 0.11 -0.28 -0.55 8.46 7.76 2ct5A19 SER 72 HA 0.01 0.16 0.67 -0.75 4.49 4.57 2ct5A19 SER 72 HB2 0.00 -0.06 0.04 -0.04 3.95 3.90 2ct5A19 SER 72 HB3 0.00 0.06 -0.18 -0.04 3.93 3.77 2ct5A19 GLY 73 H 0.00 0.09 0.04 -0.55 8.43 8.02 2ct5A19 GLY 73 HA2 0.00 0.04 0.19 -0.51 4.01 3.72 2ct5A19 GLY 73 HA3 0.01 0.21 0.59 -0.51 4.01 4.31