============================================================================= 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 0.697 -3.004 4.994 -99.200 -91.000 TRP6 11 1.020 1.783 -2.334 6.979 -99.200 -91.000 TYR 13 0.840 -1.389 5.662 -0.381 -99.200 -91.000 PHE 14 1.000 1.566 5.568 5.569 -99.200 -91.000 PHE 16 1.000 8.393 -3.294 3.059 -99.200 -91.000 TRP 27 1.040 6.954 -5.513 8.466 -99.200 -91.000 TRP6 27 1.020 7.409 -6.060 6.217 -99.200 -91.000 TYR 31 0.840 10.258 5.407 4.664 -99.200 -91.000 TYR 41 0.840 2.044 -1.916 12.420 -99.200 -91.000 TYR 50 0.840 -5.806 9.657 13.337 -99.200 -91.000 HIS 51 0.900 1.758 10.365 7.602 -99.200 -91.000 HIS 56 0.900 0.901 13.235 2.491 -99.200 -91.000 PHE 60 1.000 -8.625 9.094 5.419 -99.200 -91.000 PHE 63 1.000 -6.722 2.511 3.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct5A15 GLY 1 HA2 -0.08 -0.02 0.13 -0.51 4.01 3.53 2ct5A15 GLY 1 HA3 -0.06 -0.07 0.21 -0.51 4.01 3.59 2ct5A15 SER 2 H -0.05 0.10 0.08 -0.55 8.46 8.05 2ct5A15 SER 2 HA -0.03 0.01 0.29 -0.75 4.49 4.00 2ct5A15 SER 2 HB2 -0.02 0.16 -0.16 -0.04 3.95 3.88 2ct5A15 SER 2 HB3 -0.02 -0.03 0.16 -0.04 3.93 3.99 2ct5A15 SER 3 H -0.06 -0.03 -0.34 -0.55 8.46 7.48 2ct5A15 SER 3 HA -0.04 0.06 0.45 -0.75 4.49 4.21 2ct5A15 SER 3 HB2 -0.09 0.00 0.02 -0.04 3.95 3.84 2ct5A15 SER 3 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.84 2ct5A15 GLY 4 H -0.01 0.07 0.19 -0.55 8.43 8.14 2ct5A15 GLY 4 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2ct5A15 GLY 4 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 2ct5A15 SER 5 H 0.02 0.14 0.18 -0.55 8.46 8.25 2ct5A15 SER 5 HA 0.02 0.18 0.96 -0.75 4.49 4.89 2ct5A15 SER 5 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 2ct5A15 SER 5 HB3 0.01 0.10 -0.04 -0.04 3.93 3.95 2ct5A15 SER 6 H 0.05 0.20 0.15 -0.55 8.46 8.32 2ct5A15 SER 6 HA 0.07 0.19 0.93 -0.75 4.49 4.92 2ct5A15 SER 6 HB2 0.10 0.04 -0.06 -0.04 3.95 3.98 2ct5A15 SER 6 HB3 0.16 -0.02 0.06 -0.04 3.93 4.09 2ct5A15 GLY 7 H 0.07 0.18 0.10 -0.55 8.43 8.24 2ct5A15 GLY 7 HA2 0.09 0.11 0.52 -0.51 4.01 4.22 2ct5A15 GLY 7 HA3 0.07 0.05 0.38 -0.51 4.01 3.99 2ct5A15 SER 8 H 0.20 0.44 0.22 -0.55 8.46 8.78 2ct5A15 SER 8 HA 0.15 0.21 0.95 -0.75 4.49 5.05 2ct5A15 SER 8 HB2 0.43 0.08 0.09 -0.04 3.95 4.50 2ct5A15 SER 8 HB3 0.18 -0.11 0.03 -0.04 3.93 3.98 2ct5A15 LYS 9 H 0.14 0.28 0.07 -0.55 8.42 8.35 2ct5A15 LYS 9 HA 0.15 0.14 0.54 -0.75 4.32 4.39 2ct5A15 LYS 9 HB2 0.06 0.02 0.11 -0.04 1.87 2.02 2ct5A15 LYS 9 HB3 0.12 0.09 0.20 -0.04 1.79 2.16 2ct5A15 LYS 9 HG2 0.07 -0.01 0.10 -0.04 1.46 1.59 2ct5A15 LYS 9 HG3 0.06 -0.01 0.04 -0.04 1.46 1.50 2ct5A15 LYS 9 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2ct5A15 LYS 9 HD3 0.02 0.08 0.04 -0.04 1.68 1.77 2ct5A15 LYS 9 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2ct5A15 LYS 9 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2ct5A15 VAL 10 H 0.12 0.26 -0.85 -0.55 8.24 7.21 2ct5A15 VAL 10 HA 0.08 0.25 0.85 -0.75 4.13 4.56 2ct5A15 VAL 10 HB -0.05 0.03 -0.04 -0.04 2.12 2.02 2ct5A15 VAL 10 HG13 -1.02 0.01 -0.11 -0.04 0.97 -0.18 2ct5A15 VAL 10 HG23 -0.59 -0.00 0.02 -0.04 0.95 0.34 2ct5A15 TRP 11 H 0.09 0.22 0.06 -0.55 7.97 7.79 2ct5A15 TRP 11 HA 0.06 0.15 0.60 -0.75 4.62 4.68 2ct5A15 TRP 11 HB2 -0.00 0.05 0.15 -0.04 3.23 3.39 2ct5A15 TRP 11 HB3 -0.04 0.07 0.20 -0.04 3.23 3.42 2ct5A15 TRP 11 HD1 0.01 0.20 0.18 -0.04 7.22 7.57 2ct5A15 TRP 11 HE1 0.01 -0.01 0.03 -0.04 10.20 10.18 2ct5A15 TRP 11 HE3 -0.22 0.11 -0.05 -0.04 7.59 7.39 2ct5A15 TRP 11 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.37 2ct5A15 TRP 11 HZ3 -0.47 -0.01 -0.13 -0.04 7.13 6.47 2ct5A15 TRP 11 HH2 -0.85 0.02 -0.09 -0.04 7.19 6.23 2ct5A15 LYS 12 H 0.08 0.09 -1.04 -0.55 8.42 7.00 2ct5A15 LYS 12 HA -0.04 0.21 0.69 -0.75 4.32 4.42 2ct5A15 LYS 12 HB2 -0.09 -0.01 -0.09 -0.04 1.87 1.63 2ct5A15 LYS 12 HB3 -0.37 0.05 -0.08 -0.04 1.79 1.35 2ct5A15 LYS 12 HG2 -0.47 0.02 -0.10 -0.04 1.46 0.87 2ct5A15 LYS 12 HG3 -0.55 0.02 -0.36 -0.04 1.46 0.53 2ct5A15 LYS 12 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 2ct5A15 LYS 12 HD3 -0.11 0.02 0.03 -0.04 1.68 1.58 2ct5A15 LYS 12 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2ct5A15 LYS 12 HE3 -0.11 0.01 -0.04 -0.04 2.99 2.81 2ct5A15 TYR 13 H 0.05 0.09 -0.02 -0.55 8.29 7.86 2ct5A15 TYR 13 HA -0.19 0.19 0.63 -0.75 4.56 4.43 2ct5A15 TYR 13 HB2 -0.57 0.01 0.05 -0.04 3.06 2.50 2ct5A15 TYR 13 HB3 -0.46 -0.04 -0.01 -0.04 2.98 2.43 2ct5A15 TYR 13 HD2 -0.06 0.02 0.02 -0.04 7.15 7.09 2ct5A15 TYR 13 HE2 0.05 0.04 0.02 -0.04 6.85 6.92 2ct5A15 PHE 14 H 0.29 0.11 -0.00 -0.55 8.34 8.18 2ct5A15 PHE 14 HA -0.24 0.00 0.83 -0.75 4.62 4.46 2ct5A15 PHE 14 HB2 -0.08 -0.03 0.04 -0.04 3.15 3.04 2ct5A15 PHE 14 HB3 -0.15 0.09 -0.11 -0.04 3.06 2.85 2ct5A15 PHE 14 HD2 -0.18 0.08 -0.10 -0.04 7.28 7.04 2ct5A15 PHE 14 HE2 -0.47 0.00 -0.10 -0.04 7.38 6.77 2ct5A15 PHE 14 HZ -0.04 0.06 0.03 -0.04 7.32 7.33 2ct5A15 GLY 15 H -0.46 0.16 0.25 -0.55 8.43 7.83 2ct5A15 GLY 15 HA2 -0.17 0.20 0.84 -0.51 4.01 4.36 2ct5A15 GLY 15 HA3 -0.25 0.05 0.28 -0.51 4.01 3.58 2ct5A15 PHE 16 H -0.97 0.15 0.16 -0.55 8.34 7.13 2ct5A15 PHE 16 HA 0.16 0.14 0.77 -0.75 4.62 4.93 2ct5A15 PHE 16 HB2 0.33 0.03 -0.05 -0.04 3.15 3.41 2ct5A15 PHE 16 HB3 -0.13 0.02 0.04 -0.04 3.06 2.96 2ct5A15 PHE 16 HD2 -0.04 -0.01 -0.07 -0.04 7.28 7.13 2ct5A15 PHE 16 HE2 -0.01 0.03 0.03 -0.04 7.38 7.39 2ct5A15 PHE 16 HZ 0.04 0.02 0.02 -0.04 7.32 7.36 2ct5A15 ASP 17 H 0.35 0.20 0.14 -0.55 8.40 8.54 2ct5A15 ASP 17 HA 0.14 0.19 0.90 -0.75 4.63 5.11 2ct5A15 ASP 17 HB2 0.12 -0.02 0.14 -0.04 2.71 2.91 2ct5A15 ASP 17 HB3 0.04 0.03 -0.04 -0.04 2.70 2.68 2ct5A15 THR 18 H 0.14 0.27 0.02 -0.55 8.28 8.16 2ct5A15 THR 18 HA 0.12 0.15 0.93 -0.75 4.39 4.84 2ct5A15 THR 18 HB 0.10 -0.04 -0.02 -0.04 4.32 4.31 2ct5A15 THR 18 HG23 0.33 0.04 -0.19 -0.04 1.22 1.35 2ct5A15 ASN 19 H 0.05 0.18 0.07 -0.55 8.53 8.28 2ct5A15 ASN 19 HA 0.03 0.07 0.32 -0.75 4.76 4.42 2ct5A15 ASN 19 HB2 0.02 -0.08 0.17 -0.04 2.88 2.94 2ct5A15 ASN 19 HB3 0.01 0.05 0.00 -0.04 2.79 2.81 2ct5A15 ASN 19 HD21 0.03 -0.04 0.10 -0.04 7.03 7.08 2ct5A15 ASN 19 HD22 0.03 0.04 0.03 -0.04 7.74 7.79 2ct5A15 ALA 20 H 0.02 0.03 -0.09 -0.55 8.40 7.81 2ct5A15 ALA 20 HA 0.02 0.25 0.96 -0.75 4.34 4.82 2ct5A15 ALA 20 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 2ct5A15 GLU 21 H 0.02 0.21 0.13 -0.55 8.60 8.42 2ct5A15 GLU 21 HA 0.05 0.02 0.56 -0.75 4.29 4.16 2ct5A15 GLU 21 HB2 0.04 0.04 0.03 -0.04 2.09 2.15 2ct5A15 GLU 21 HB3 0.04 0.06 0.10 -0.04 1.99 2.14 2ct5A15 GLU 21 HG2 0.02 -0.03 0.22 -0.04 2.34 2.51 2ct5A15 GLU 21 HG3 0.02 0.04 0.07 -0.04 2.34 2.42 2ct5A15 GLY 22 H 0.03 0.12 0.15 -0.55 8.43 8.18 2ct5A15 GLY 22 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 2ct5A15 GLY 22 HA3 0.00 0.21 0.74 -0.51 4.01 4.45 2ct5A15 CYS 23 H -0.01 0.20 -0.06 -0.55 8.50 8.08 2ct5A15 CYS 23 HA -0.05 0.21 0.61 -0.75 4.58 4.59 2ct5A15 CYS 23 HB2 -0.05 0.01 0.02 -0.04 2.97 2.91 2ct5A15 CYS 23 HB3 -0.03 0.04 0.03 -0.04 2.97 2.98 2ct5A15 ILE 24 H -0.01 0.06 0.06 -0.55 8.25 7.81 2ct5A15 ILE 24 HA -0.01 -0.02 0.30 -0.75 4.18 3.70 2ct5A15 ILE 24 HB -0.18 0.15 -0.11 -0.04 1.89 1.71 2ct5A15 ILE 24 HG12 0.12 0.02 -0.01 -0.04 1.49 1.58 2ct5A15 ILE 24 HG13 0.02 -0.27 -0.16 -0.04 1.21 0.76 2ct5A15 ILE 24 HG23 -0.26 0.03 0.01 -0.04 0.93 0.66 2ct5A15 ILE 24 HD13 0.01 0.03 -0.10 -0.04 0.88 0.78 2ct5A15 LEU 25 H -0.08 -0.11 -0.24 -0.55 8.37 7.39 2ct5A15 LEU 25 HA -0.18 0.09 0.29 -0.75 4.35 3.80 2ct5A15 LEU 25 HB2 -0.09 0.01 0.10 -0.04 1.64 1.62 2ct5A15 LEU 25 HB3 -0.06 -0.07 0.07 -0.04 1.64 1.54 2ct5A15 LEU 25 HG -0.05 0.25 -0.36 -0.04 1.64 1.43 2ct5A15 LEU 25 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 2ct5A15 LEU 25 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 2ct5A15 GLN 26 H -0.22 0.05 0.16 -0.55 8.47 7.91 2ct5A15 GLN 26 HA -0.71 0.05 0.43 -0.75 4.36 3.37 2ct5A15 GLN 26 HB2 -0.15 -0.06 0.14 -0.04 2.15 2.05 2ct5A15 GLN 26 HB3 -0.17 0.06 -0.04 -0.04 2.02 1.83 2ct5A15 GLN 26 HG2 -0.29 0.03 0.08 -0.04 2.40 2.18 2ct5A15 GLN 26 HG3 -0.24 -0.00 0.12 -0.04 2.39 2.22 2ct5A15 GLN 26 HE21 -0.10 -0.03 0.06 -0.04 6.97 6.86 2ct5A15 GLN 26 HE22 -0.07 0.00 0.03 -0.04 7.69 7.61 2ct5A15 TRP 27 H -1.20 0.11 0.21 -0.55 7.97 6.54 2ct5A15 TRP 27 HA -0.03 0.08 0.69 -0.75 4.62 4.61 2ct5A15 TRP 27 HB2 -0.09 0.00 -0.08 -0.04 3.23 3.02 2ct5A15 TRP 27 HB3 -0.07 0.02 0.07 -0.04 3.23 3.21 2ct5A15 TRP 27 HD1 -0.29 -0.01 0.09 -0.04 7.22 6.97 2ct5A15 TRP 27 HE1 -0.46 0.00 0.03 -0.04 10.20 9.73 2ct5A15 TRP 27 HE3 -0.43 -0.04 -0.04 -0.04 7.59 7.03 2ct5A15 TRP 27 HZ2 -0.55 0.01 0.02 -0.04 7.44 6.87 2ct5A15 TRP 27 HZ3 -1.62 -0.03 -0.02 -0.04 7.13 5.42 2ct5A15 TRP 27 HH2 -0.68 0.00 0.01 -0.04 7.19 6.48 2ct5A15 LYS 28 H 0.19 0.05 0.24 -0.55 8.42 8.34 2ct5A15 LYS 28 HA 0.19 0.22 0.93 -0.75 4.32 4.90 2ct5A15 LYS 28 HB2 0.09 0.05 -0.03 -0.04 1.87 1.95 2ct5A15 LYS 28 HB3 0.11 -0.01 0.02 -0.04 1.79 1.87 2ct5A15 LYS 28 HG2 0.13 0.03 0.08 -0.04 1.46 1.66 2ct5A15 LYS 28 HG3 0.08 0.00 -0.00 -0.04 1.46 1.50 2ct5A15 LYS 28 HD2 0.09 -0.02 -0.05 -0.04 1.69 1.68 2ct5A15 LYS 28 HD3 0.15 -0.01 0.06 -0.04 1.68 1.83 2ct5A15 LYS 28 HE2 0.10 0.00 0.04 -0.04 2.99 3.09 2ct5A15 LYS 28 HE3 0.07 -0.00 0.01 -0.04 2.99 3.03 2ct5A15 LYS 29 H 0.17 -0.00 0.23 -0.55 8.42 8.26 2ct5A15 LYS 29 HA 0.17 0.09 1.07 -0.75 4.32 4.89 2ct5A15 LYS 29 HB2 0.13 -0.05 0.15 -0.04 1.87 2.05 2ct5A15 LYS 29 HB3 0.14 0.06 -0.03 -0.04 1.79 1.92 2ct5A15 LYS 29 HG2 0.09 0.01 -0.01 -0.04 1.46 1.51 2ct5A15 LYS 29 HG3 0.11 0.04 0.09 -0.04 1.46 1.66 2ct5A15 LYS 29 HD2 0.12 -0.14 -0.58 -0.04 1.69 1.05 2ct5A15 LYS 29 HD3 0.09 0.00 -0.05 -0.04 1.68 1.68 2ct5A15 LYS 29 HE2 0.09 -0.01 0.01 -0.04 2.99 3.04 2ct5A15 LYS 29 HE3 0.08 0.03 -0.05 -0.04 2.99 3.01 2ct5A15 ILE 30 H 0.16 0.38 0.25 -0.55 8.25 8.49 2ct5A15 ILE 30 HA 0.20 0.18 0.93 -0.75 4.18 4.73 2ct5A15 ILE 30 HB 0.07 -0.05 -0.12 -0.04 1.89 1.76 2ct5A15 ILE 30 HG12 0.14 -0.07 -0.35 -0.04 1.49 1.17 2ct5A15 ILE 30 HG13 0.15 -0.03 -0.19 -0.04 1.21 1.10 2ct5A15 ILE 30 HG23 0.10 0.01 -0.20 -0.04 0.93 0.80 2ct5A15 ILE 30 HD13 0.04 0.05 -0.30 -0.04 0.88 0.63 2ct5A15 TYR 31 H 0.23 0.37 0.18 -0.55 8.29 8.52 2ct5A15 TYR 31 HA 0.10 0.11 1.06 -0.75 4.56 5.07 2ct5A15 TYR 31 HB2 0.06 0.00 -0.08 -0.04 3.06 3.00 2ct5A15 TYR 31 HB3 0.08 -0.02 -0.08 -0.04 2.98 2.92 2ct5A15 TYR 31 HD2 0.05 0.01 -0.22 -0.04 7.15 6.96 2ct5A15 TYR 31 HE2 -0.01 0.02 -0.29 -0.04 6.85 6.52 2ct5A15 CYS 32 H 0.12 0.81 0.25 -0.55 8.50 9.13 2ct5A15 CYS 32 HA -0.34 0.12 0.72 -0.75 4.58 4.32 2ct5A15 CYS 32 HB2 -0.40 0.10 0.04 -0.04 2.97 2.67 2ct5A15 CYS 32 HB3 -0.01 -0.06 0.26 -0.04 2.97 3.11 2ct5A15 ARG 33 H -0.47 0.34 0.24 -0.55 8.46 8.02 2ct5A15 ARG 33 HA 0.17 0.07 0.52 -0.75 4.34 4.34 2ct5A15 ARG 33 HB2 0.02 0.02 0.21 -0.04 1.90 2.10 2ct5A15 ARG 33 HB3 -0.29 -0.02 0.11 -0.04 1.80 1.56 2ct5A15 ARG 33 HG2 -0.30 -0.04 0.21 -0.04 1.67 1.50 2ct5A15 ARG 33 HG3 -0.18 0.03 0.07 -0.04 1.67 1.55 2ct5A15 ARG 33 HD2 -0.12 0.10 0.01 -0.04 3.22 3.17 2ct5A15 ARG 33 HD3 -0.06 -0.05 0.08 -0.04 3.22 3.15 2ct5A15 ILE 34 H -0.03 0.10 -0.83 -0.55 8.25 6.94 2ct5A15 ILE 34 HA -0.04 0.27 0.92 -0.75 4.18 4.58 2ct5A15 ILE 34 HB -0.00 -0.07 -0.03 -0.04 1.89 1.75 2ct5A15 ILE 34 HG12 -0.15 0.12 -0.10 -0.04 1.49 1.32 2ct5A15 ILE 34 HG13 -0.22 -0.07 -0.44 -0.04 1.21 0.44 2ct5A15 ILE 34 HG23 -0.34 0.01 -0.04 -0.04 0.93 0.52 2ct5A15 ILE 34 HD13 -0.33 -0.01 -0.07 -0.04 0.88 0.42 2ct5A15 CYS 35 H 0.12 0.01 0.06 -0.55 8.50 8.15 2ct5A15 CYS 35 HA 0.10 0.27 0.82 -0.75 4.58 5.00 2ct5A15 CYS 35 HB2 0.09 0.06 0.14 -0.04 2.97 3.22 2ct5A15 CYS 35 HB3 0.23 0.03 -0.10 -0.04 2.97 3.09 2ct5A15 MET 36 H 0.11 0.09 -0.05 -0.55 8.47 8.07 2ct5A15 MET 36 HA 0.16 0.04 0.31 -0.75 4.52 4.27 2ct5A15 MET 36 HB2 0.06 0.06 -0.31 -0.04 2.15 1.93 2ct5A15 MET 36 HB3 0.06 -0.00 0.21 -0.04 2.03 2.26 2ct5A15 MET 36 HG2 0.04 0.01 -0.02 -0.04 2.63 2.61 2ct5A15 MET 36 HG3 0.07 -0.01 0.00 -0.04 2.56 2.58 2ct5A15 MET 36 HE3 0.11 0.02 -0.12 -0.04 2.10 2.07 2ct5A15 ALA 37 H 0.16 0.16 -0.05 -0.55 8.40 8.12 2ct5A15 ALA 37 HA 0.12 0.21 1.00 -0.75 4.34 4.91 2ct5A15 ALA 37 HB3 0.22 0.01 -0.02 -0.04 1.41 1.57 2ct5A15 GLN 38 H 0.11 0.20 0.13 -0.55 8.47 8.36 2ct5A15 GLN 38 HA 0.18 -0.01 0.60 -0.75 4.36 4.38 2ct5A15 GLN 38 HB2 0.08 0.01 0.12 -0.04 2.15 2.33 2ct5A15 GLN 38 HB3 0.10 0.04 -0.07 -0.04 2.02 2.05 2ct5A15 GLN 38 HG2 0.10 0.01 -0.04 -0.04 2.40 2.42 2ct5A15 GLN 38 HG3 0.10 -0.03 -0.08 -0.04 2.39 2.33 2ct5A15 GLN 38 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2ct5A15 GLN 38 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2ct5A15 ILE 39 H 0.15 0.45 0.40 -0.55 8.25 8.70 2ct5A15 ILE 39 HA 0.09 0.13 0.88 -0.75 4.18 4.53 2ct5A15 ILE 39 HB 0.06 0.10 -0.06 -0.04 1.89 1.95 2ct5A15 ILE 39 HG12 0.19 0.03 -0.13 -0.04 1.49 1.54 2ct5A15 ILE 39 HG13 0.13 -0.02 -0.76 -0.04 1.21 0.52 2ct5A15 ILE 39 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.67 2ct5A15 ILE 39 HD13 -0.10 -0.02 -0.19 -0.04 0.88 0.54 2ct5A15 ALA 40 H 0.06 0.18 0.12 -0.55 8.40 8.21 2ct5A15 ALA 40 HA 0.11 0.08 0.93 -0.75 4.34 4.71 2ct5A15 ALA 40 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 2ct5A15 TYR 41 H 0.21 0.21 0.29 -0.55 8.29 8.45 2ct5A15 TYR 41 HA 0.00 -0.02 0.48 -0.75 4.56 4.26 2ct5A15 TYR 41 HB2 0.11 -0.08 -0.02 -0.04 3.06 3.03 2ct5A15 TYR 41 HB3 0.10 0.22 0.14 -0.04 2.98 3.41 2ct5A15 TYR 41 HD2 0.07 -0.04 -0.09 -0.04 7.15 7.05 2ct5A15 TYR 41 HE2 0.11 -0.09 -0.08 -0.04 6.85 6.74 2ct5A15 SER 42 H -0.53 0.14 0.03 -0.55 8.46 7.56 2ct5A15 SER 42 HA -0.13 0.19 0.86 -0.75 4.49 4.65 2ct5A15 SER 42 HB2 -0.10 0.08 -0.12 -0.04 3.95 3.78 2ct5A15 SER 42 HB3 -0.17 -0.07 0.19 -0.04 3.93 3.83 2ct5A15 GLY 43 H -0.24 0.20 -0.05 -0.55 8.43 7.79 2ct5A15 GLY 43 HA2 -0.03 0.05 0.35 -0.51 4.01 3.87 2ct5A15 GLY 43 HA3 -0.10 0.01 0.46 -0.51 4.01 3.87 2ct5A15 ASN 44 H -0.11 0.15 0.34 -0.55 8.53 8.36 2ct5A15 ASN 44 HA 0.03 0.08 0.43 -0.75 4.76 4.55 2ct5A15 ASN 44 HB2 -0.02 0.05 0.18 -0.04 2.88 3.05 2ct5A15 ASN 44 HB3 -0.06 -0.05 0.08 -0.04 2.79 2.72 2ct5A15 ASN 44 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 2ct5A15 ASN 44 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2ct5A15 THR 45 H 0.03 0.19 0.10 -0.55 8.28 8.05 2ct5A15 THR 45 HA -0.09 0.12 0.48 -0.75 4.39 4.15 2ct5A15 THR 45 HB -0.44 -0.05 0.16 -0.04 4.32 3.95 2ct5A15 THR 45 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 2ct5A15 SER 46 H -0.13 0.42 -0.90 -0.55 8.46 7.30 2ct5A15 SER 46 HA -0.03 0.13 0.44 -0.75 4.49 4.28 2ct5A15 SER 46 HB2 -0.06 0.06 -0.02 -0.04 3.95 3.89 2ct5A15 SER 46 HB3 -0.05 0.01 0.02 -0.04 3.93 3.87 2ct5A15 ASN 47 H -0.15 0.21 0.01 -0.55 8.53 8.05 2ct5A15 ASN 47 HA -0.06 0.10 0.33 -0.75 4.76 4.37 2ct5A15 ASN 47 HB2 -0.14 -0.04 0.11 -0.04 2.88 2.78 2ct5A15 ASN 47 HB3 -0.08 0.05 -0.09 -0.04 2.79 2.63 2ct5A15 ASN 47 HD21 -0.16 -0.09 0.09 -0.04 7.03 6.83 2ct5A15 ASN 47 HD22 -0.15 0.04 0.02 -0.04 7.74 7.61 2ct5A15 LEU 48 H -0.26 0.04 -0.43 -0.55 8.37 7.17 2ct5A15 LEU 48 HA -0.92 0.05 0.21 -0.75 4.35 2.93 2ct5A15 LEU 48 HB2 -0.51 0.07 -0.01 -0.04 1.64 1.15 2ct5A15 LEU 48 HB3 -0.82 0.08 -0.07 -0.04 1.64 0.78 2ct5A15 LEU 48 HG -1.12 0.02 -0.09 -0.04 1.64 0.42 2ct5A15 LEU 48 HD13 -1.28 0.01 -0.11 -0.04 0.93 -0.50 2ct5A15 LEU 48 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.60 2ct5A15 SER 49 H -0.30 0.30 -0.16 -0.55 8.46 7.75 2ct5A15 SER 49 HA -0.11 0.03 0.43 -0.75 4.49 4.09 2ct5A15 SER 49 HB2 -0.03 0.08 0.12 -0.04 3.95 4.07 2ct5A15 SER 49 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 2ct5A15 TYR 50 H 0.06 0.54 -0.14 -0.55 8.29 8.21 2ct5A15 TYR 50 HA -0.15 -0.00 0.30 -0.75 4.56 3.95 2ct5A15 TYR 50 HB2 -0.08 0.16 0.05 -0.04 3.06 3.16 2ct5A15 TYR 50 HB3 -0.07 0.04 0.03 -0.04 2.98 2.94 2ct5A15 TYR 50 HD2 -0.07 0.01 -0.12 -0.04 7.15 6.93 2ct5A15 TYR 50 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.70 2ct5A15 HIS 51 H 0.16 0.69 -0.40 -0.55 8.41 8.31 2ct5A15 HIS 51 HA 0.05 -0.00 0.33 -0.75 4.63 4.25 2ct5A15 HIS 51 HB2 0.10 -0.04 0.04 -0.04 3.26 3.32 2ct5A15 HIS 51 HB3 0.24 0.34 0.13 -0.04 3.20 3.87 2ct5A15 HIS 51 HD2 0.19 -0.00 -0.33 -0.04 6.97 6.78 2ct5A15 HIS 51 HE1 0.06 -0.01 -0.04 -0.04 7.75 7.72 2ct5A15 LEU 52 H 0.20 0.49 -0.21 -0.55 8.37 8.30 2ct5A15 LEU 52 HA 0.07 -0.26 0.59 -0.75 4.35 4.00 2ct5A15 LEU 52 HB2 0.20 0.05 0.21 -0.04 1.64 2.06 2ct5A15 LEU 52 HB3 0.10 -0.01 0.04 -0.04 1.64 1.74 2ct5A15 LEU 52 HG 0.40 0.06 0.09 -0.04 1.64 2.15 2ct5A15 LEU 52 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 2ct5A15 LEU 52 HD23 -0.17 -0.04 -0.06 -0.04 0.89 0.58 2ct5A15 GLU 53 H -0.37 0.36 0.03 -0.55 8.60 8.07 2ct5A15 GLU 53 HA -0.68 0.02 0.24 -0.75 4.29 3.12 2ct5A15 GLU 53 HB2 -2.99 -0.04 0.04 -0.04 2.09 -0.95 2ct5A15 GLU 53 HB3 -0.98 0.04 -0.00 -0.04 1.99 1.01 2ct5A15 GLU 53 HG2 -0.76 0.00 0.05 -0.04 2.34 1.59 2ct5A15 GLU 53 HG3 -0.97 -0.01 -0.02 -0.04 2.34 1.29 2ct5A15 LYS 54 H -0.36 0.21 -0.98 -0.55 8.42 6.73 2ct5A15 LYS 54 HA -0.28 0.08 0.68 -0.75 4.32 4.05 2ct5A15 LYS 54 HB2 -0.22 0.14 0.05 -0.04 1.87 1.79 2ct5A15 LYS 54 HB3 -0.17 -0.07 -0.06 -0.04 1.79 1.45 2ct5A15 LYS 54 HG2 -0.58 -0.02 -0.15 -0.04 1.46 0.67 2ct5A15 LYS 54 HG3 -0.12 -0.07 -0.08 -0.04 1.46 1.14 2ct5A15 LYS 54 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.55 2ct5A15 LYS 54 HD3 -0.16 0.03 0.01 -0.04 1.68 1.51 2ct5A15 LYS 54 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 2ct5A15 LYS 54 HE3 0.18 -0.03 -0.04 -0.04 2.99 3.06 2ct5A15 ASN 55 H -0.31 0.40 0.05 -0.55 8.53 8.12 2ct5A15 ASN 55 HA -0.27 0.11 0.88 -0.75 4.76 4.73 2ct5A15 ASN 55 HB2 -0.76 0.03 0.27 -0.04 2.88 2.37 2ct5A15 ASN 55 HB3 -0.64 -0.10 0.05 -0.04 2.79 2.06 2ct5A15 ASN 55 HD21 -0.19 -0.05 -0.05 -0.04 7.03 6.70 2ct5A15 ASN 55 HD22 -0.23 0.06 -0.01 -0.04 7.74 7.51 2ct5A15 HIS 56 H -0.25 0.05 0.29 -0.55 8.41 7.96 2ct5A15 HIS 56 HA -0.05 0.16 0.74 -0.75 4.63 4.72 2ct5A15 HIS 56 HB2 -0.06 -0.07 0.17 -0.04 3.26 3.26 2ct5A15 HIS 56 HB3 -0.06 -0.16 0.03 -0.04 3.20 2.97 2ct5A15 HIS 56 HD2 0.08 -0.02 -0.05 -0.04 6.97 6.95 2ct5A15 HIS 56 HE1 -0.00 0.07 -0.12 -0.04 7.75 7.66 2ct5A15 PRO 57 HA 0.04 0.19 0.29 -0.51 4.44 4.45 2ct5A15 PRO 57 HB2 0.03 0.00 -0.04 -0.04 2.28 2.24 2ct5A15 PRO 57 HB3 -0.01 0.14 0.03 -0.04 2.02 2.15 2ct5A15 PRO 57 HG2 0.03 -0.16 0.14 -0.04 2.03 2.01 2ct5A15 PRO 57 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 2ct5A15 PRO 57 HD2 0.07 -0.04 0.29 -0.04 3.68 3.96 2ct5A15 PRO 57 HD3 -0.03 0.58 0.26 -0.04 3.65 4.41 2ct5A15 GLU 58 H 0.05 0.17 -0.02 -0.55 8.60 8.26 2ct5A15 GLU 58 HA 0.04 0.13 0.40 -0.75 4.29 4.11 2ct5A15 GLU 58 HB2 0.02 -0.09 0.13 -0.04 2.09 2.10 2ct5A15 GLU 58 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 2ct5A15 GLU 58 HG2 0.03 -0.01 0.07 -0.04 2.34 2.39 2ct5A15 GLU 58 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2ct5A15 GLU 59 H -0.01 0.10 -0.12 -0.55 8.60 8.04 2ct5A15 GLU 59 HA -0.08 0.05 0.27 -0.75 4.29 3.77 2ct5A15 GLU 59 HB2 -0.13 -0.01 -0.01 -0.04 2.09 1.90 2ct5A15 GLU 59 HB3 -0.71 0.03 -0.06 -0.04 1.99 1.21 2ct5A15 GLU 59 HG2 -0.31 0.03 -0.00 -0.04 2.34 2.01 2ct5A15 GLU 59 HG3 -0.07 0.03 0.02 -0.04 2.34 2.29 2ct5A15 PHE 60 H 0.11 0.20 -0.83 -0.55 8.34 7.27 2ct5A15 PHE 60 HA -0.07 -0.04 0.38 -0.75 4.62 4.13 2ct5A15 PHE 60 HB2 -0.05 -0.10 -0.10 -0.04 3.15 2.86 2ct5A15 PHE 60 HB3 -0.03 0.26 0.05 -0.04 3.06 3.30 2ct5A15 PHE 60 HD2 -0.03 0.02 0.00 -0.04 7.28 7.24 2ct5A15 PHE 60 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 2ct5A15 PHE 60 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2ct5A15 CYS 61 H 0.09 0.47 -0.00 -0.55 8.50 8.51 2ct5A15 CYS 61 HA -0.29 0.05 0.37 -0.75 4.58 3.96 2ct5A15 CYS 61 HB2 0.03 0.03 0.15 -0.04 2.97 3.14 2ct5A15 CYS 61 HB3 -0.00 -0.02 0.14 -0.04 2.97 3.05 2ct5A15 GLU 62 H 0.00 0.48 -0.22 -0.55 8.60 8.32 2ct5A15 GLU 62 HA 0.01 -0.01 0.23 -0.75 4.29 3.77 2ct5A15 GLU 62 HB2 0.16 0.14 0.05 -0.04 2.09 2.40 2ct5A15 GLU 62 HB3 0.13 -0.04 -0.04 -0.04 1.99 2.00 2ct5A15 GLU 62 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.27 2ct5A15 GLU 62 HG3 0.04 0.09 -0.25 -0.04 2.34 2.18 2ct5A15 PHE 63 H 0.14 0.39 -0.31 -0.55 8.34 8.01 2ct5A15 PHE 63 HA 0.05 0.00 0.50 -0.75 4.62 4.42 2ct5A15 PHE 63 HB2 0.24 -0.04 0.13 -0.04 3.15 3.43 2ct5A15 PHE 63 HB3 -0.05 0.15 0.20 -0.04 3.06 3.31 2ct5A15 PHE 63 HD2 -0.05 0.23 -0.14 -0.04 7.28 7.28 2ct5A15 PHE 63 HE2 -0.01 -0.10 -0.16 -0.04 7.38 7.07 2ct5A15 PHE 63 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.17 2ct5A15 VAL 64 H -0.12 0.58 -0.09 -0.55 8.24 8.07 2ct5A15 VAL 64 HA -0.37 -0.02 0.52 -0.75 4.13 3.50 2ct5A15 VAL 64 HB -0.52 0.03 0.18 -0.04 2.12 1.76 2ct5A15 VAL 64 HG13 -0.16 -0.03 -0.06 -0.04 0.97 0.69 2ct5A15 VAL 64 HG23 -0.58 0.03 -0.03 -0.04 0.95 0.33 2ct5A15 LYS 65 H -0.28 0.46 -0.08 -0.55 8.42 7.97 2ct5A15 LYS 65 HA -0.10 0.16 0.84 -0.75 4.32 4.46 2ct5A15 LYS 65 HB2 -0.12 0.01 0.17 -0.04 1.87 1.89 2ct5A15 LYS 65 HB3 -0.08 -0.11 0.06 -0.04 1.79 1.63 2ct5A15 LYS 65 HG2 -0.08 0.21 -0.25 -0.04 1.46 1.30 2ct5A15 LYS 65 HG3 -0.05 0.00 0.05 -0.04 1.46 1.42 2ct5A15 LYS 65 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 2ct5A15 LYS 65 HD3 -0.04 -0.09 -0.02 -0.04 1.68 1.49 2ct5A15 LYS 65 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.90 2ct5A15 LYS 65 HE3 -0.06 0.17 -0.11 -0.04 2.99 2.95 2ct5A15 SER 66 H -0.08 0.43 0.06 -0.55 8.46 8.32 2ct5A15 SER 66 HA -0.05 0.06 0.42 -0.75 4.49 4.16 2ct5A15 SER 66 HB2 -0.05 -0.20 0.04 -0.04 3.95 3.71 2ct5A15 SER 66 HB3 -0.09 0.18 -0.10 -0.04 3.93 3.88 2ct5A15 ASN 67 H -0.03 0.07 0.10 -0.55 8.53 8.12 2ct5A15 ASN 67 HA -0.02 0.24 0.82 -0.75 4.76 5.04 2ct5A15 ASN 67 HB2 -0.01 -0.06 0.13 -0.04 2.88 2.89 2ct5A15 ASN 67 HB3 -0.01 0.04 0.06 -0.04 2.79 2.83 2ct5A15 ASN 67 HD21 -0.02 -0.05 0.12 -0.04 7.03 7.04 2ct5A15 ASN 67 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 2ct5A15 SER 68 H -0.01 0.02 0.08 -0.55 8.46 8.00 2ct5A15 SER 68 HA -0.00 0.09 0.48 -0.75 4.49 4.31 2ct5A15 SER 68 HB2 -0.01 -0.01 0.21 -0.04 3.95 4.11 2ct5A15 SER 68 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 2ct5A15 GLY 69 H 0.00 0.46 0.27 -0.55 8.43 8.61 2ct5A15 GLY 69 HA2 0.02 0.11 0.59 -0.51 4.01 4.22 2ct5A15 GLY 69 HA3 0.01 0.06 0.08 -0.51 4.01 3.64 2ct5A15 PRO 70 HA 0.03 0.02 0.47 -0.51 4.44 4.45 2ct5A15 PRO 70 HB2 0.04 0.04 0.13 -0.04 2.28 2.46 2ct5A15 PRO 70 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2ct5A15 PRO 70 HG2 0.08 0.06 0.15 -0.04 2.03 2.28 2ct5A15 PRO 70 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 2ct5A15 PRO 70 HD2 0.06 0.13 0.16 -0.04 3.68 3.99 2ct5A15 PRO 70 HD3 0.04 0.11 0.11 -0.04 3.65 3.87 2ct5A15 SER 71 H 0.03 0.22 0.23 -0.55 8.46 8.39 2ct5A15 SER 71 HA 0.06 0.22 0.79 -0.75 4.49 4.82 2ct5A15 SER 71 HB2 0.03 0.10 0.03 -0.04 3.95 4.07 2ct5A15 SER 71 HB3 0.02 -0.04 0.20 -0.04 3.93 4.07 2ct5A15 SER 72 H 0.03 0.16 -0.39 -0.55 8.46 7.71 2ct5A15 SER 72 HA 0.01 0.21 0.93 -0.75 4.49 4.88 2ct5A15 SER 72 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 2ct5A15 SER 72 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2ct5A15 GLY 73 H -0.00 0.18 0.04 -0.55 8.43 8.10 2ct5A15 GLY 73 HA2 -0.01 0.02 0.16 -0.51 4.01 3.67 2ct5A15 GLY 73 HA3 -0.02 0.27 0.71 -0.51 4.01 4.47