============================================================================= 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 1.260 -3.042 5.225 -99.200 -91.000 TRP6 11 1.020 3.191 -2.231 6.311 -99.200 -91.000 TYR 13 0.840 -1.333 5.526 0.603 -99.200 -91.000 PHE 14 1.000 2.278 5.362 5.629 -99.200 -91.000 PHE 16 1.000 8.454 -4.400 5.168 -99.200 -91.000 TRP 27 1.040 15.839 -1.314 16.087 -99.200 -91.000 TRP6 27 1.020 16.188 -0.784 18.359 -99.200 -91.000 TYR 31 0.840 10.569 7.426 4.604 -99.200 -91.000 TYR 41 0.840 2.971 -1.547 12.183 -99.200 -91.000 TYR 50 0.840 -2.622 9.825 14.004 -99.200 -91.000 HIS 51 0.900 2.113 10.051 8.130 -99.200 -91.000 HIS 56 0.900 0.847 12.839 3.180 -99.200 -91.000 PHE 60 1.000 -8.723 8.864 5.809 -99.200 -91.000 PHE 63 1.000 -6.570 2.557 4.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct5A16 GLY 1 HA2 -0.00 -0.06 0.18 -0.51 4.01 3.62 2ct5A16 GLY 1 HA3 -0.00 -0.03 0.10 -0.51 4.01 3.56 2ct5A16 SER 2 H -0.01 0.15 0.03 -0.55 8.46 8.09 2ct5A16 SER 2 HA -0.00 0.15 0.95 -0.75 4.49 4.84 2ct5A16 SER 2 HB2 -0.00 0.06 -0.10 -0.04 3.95 3.87 2ct5A16 SER 2 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.99 2ct5A16 SER 3 H -0.00 0.18 0.09 -0.55 8.46 8.18 2ct5A16 SER 3 HA -0.01 0.12 0.63 -0.75 4.49 4.48 2ct5A16 SER 3 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.05 2ct5A16 SER 3 HB3 -0.01 0.05 0.01 -0.04 3.93 3.93 2ct5A16 GLY 4 H -0.00 0.02 0.09 -0.55 8.43 7.98 2ct5A16 GLY 4 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2ct5A16 GLY 4 HA3 -0.00 0.15 0.55 -0.51 4.01 4.20 2ct5A16 SER 5 H 0.03 0.11 0.08 -0.55 8.46 8.15 2ct5A16 SER 5 HA 0.03 0.15 0.51 -0.75 4.49 4.43 2ct5A16 SER 5 HB2 0.09 0.01 0.09 -0.04 3.95 4.10 2ct5A16 SER 5 HB3 0.14 -0.05 0.20 -0.04 3.93 4.18 2ct5A16 SER 6 H -0.02 0.43 0.09 -0.55 8.46 8.41 2ct5A16 SER 6 HA -0.19 0.07 0.84 -0.75 4.49 4.46 2ct5A16 SER 6 HB2 -0.07 0.05 -0.10 -0.04 3.95 3.79 2ct5A16 SER 6 HB3 -0.04 0.02 0.11 -0.04 3.93 3.99 2ct5A16 GLY 7 H -0.07 0.08 0.11 -0.55 8.43 8.01 2ct5A16 GLY 7 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 2ct5A16 GLY 7 HA3 0.02 0.23 0.96 -0.51 4.01 4.71 2ct5A16 SER 8 H 0.24 0.06 0.12 -0.55 8.46 8.34 2ct5A16 SER 8 HA 0.16 0.31 0.87 -0.75 4.49 5.07 2ct5A16 SER 8 HB2 0.55 -0.10 -0.02 -0.04 3.95 4.34 2ct5A16 SER 8 HB3 0.28 -0.05 0.13 -0.04 3.93 4.25 2ct5A16 LYS 9 H 0.22 0.17 0.14 -0.55 8.42 8.39 2ct5A16 LYS 9 HA 0.12 0.21 0.49 -0.75 4.32 4.39 2ct5A16 LYS 9 HB2 0.28 -0.07 0.23 -0.04 1.87 2.27 2ct5A16 LYS 9 HB3 0.28 0.10 0.05 -0.04 1.79 2.18 2ct5A16 LYS 9 HG2 0.09 -0.05 0.04 -0.04 1.46 1.49 2ct5A16 LYS 9 HG3 0.03 0.08 0.07 -0.04 1.46 1.61 2ct5A16 LYS 9 HD2 0.04 0.09 0.01 -0.04 1.69 1.79 2ct5A16 LYS 9 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 2ct5A16 LYS 9 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2ct5A16 LYS 9 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2ct5A16 VAL 10 H 0.41 0.16 0.09 -0.55 8.24 8.35 2ct5A16 VAL 10 HA 0.12 0.10 0.35 -0.75 4.13 3.95 2ct5A16 VAL 10 HB -0.01 0.09 0.14 -0.04 2.12 2.30 2ct5A16 VAL 10 HG13 -0.24 -0.02 -0.13 -0.04 0.97 0.54 2ct5A16 VAL 10 HG23 -0.43 0.01 0.03 -0.04 0.95 0.53 2ct5A16 TRP 11 H 0.29 -0.02 -1.22 -0.55 7.97 6.49 2ct5A16 TRP 11 HA 0.18 0.16 0.66 -0.75 4.62 4.86 2ct5A16 TRP 11 HB2 0.10 -0.14 0.02 -0.04 3.23 3.17 2ct5A16 TRP 11 HB3 0.11 0.06 0.23 -0.04 3.23 3.59 2ct5A16 TRP 11 HD1 0.11 -0.06 -0.02 -0.04 7.22 7.22 2ct5A16 TRP 11 HE1 0.10 -0.03 0.01 -0.04 10.20 10.24 2ct5A16 TRP 11 HE3 0.20 0.29 0.16 -0.04 7.59 8.20 2ct5A16 TRP 11 HZ2 -0.14 -0.06 -0.01 -0.04 7.44 7.19 2ct5A16 TRP 11 HZ3 0.15 -0.03 -0.04 -0.04 7.13 7.18 2ct5A16 TRP 11 HH2 -0.49 -0.01 -0.07 -0.04 7.19 6.58 2ct5A16 LYS 12 H 0.02 0.12 -0.58 -0.55 8.42 7.42 2ct5A16 LYS 12 HA -0.01 0.20 0.84 -0.75 4.32 4.60 2ct5A16 LYS 12 HB2 -0.49 0.08 0.10 -0.04 1.87 1.52 2ct5A16 LYS 12 HB3 -0.34 -0.04 -0.03 -0.04 1.79 1.33 2ct5A16 LYS 12 HG2 0.02 0.11 -0.12 -0.04 1.46 1.43 2ct5A16 LYS 12 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.32 2ct5A16 LYS 12 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 2ct5A16 LYS 12 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.62 2ct5A16 LYS 12 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2ct5A16 LYS 12 HE3 0.03 0.08 -0.08 -0.04 2.99 2.99 2ct5A16 TYR 13 H -0.23 0.07 0.02 -0.55 8.29 7.60 2ct5A16 TYR 13 HA -0.21 0.17 0.57 -0.75 4.56 4.33 2ct5A16 TYR 13 HB2 -1.16 0.01 0.05 -0.04 3.06 1.92 2ct5A16 TYR 13 HB3 -0.60 -0.05 0.04 -0.04 2.98 2.33 2ct5A16 TYR 13 HD2 -0.10 0.04 0.01 -0.04 7.15 7.05 2ct5A16 TYR 13 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.76 2ct5A16 PHE 14 H 0.14 0.13 -0.07 -0.55 8.34 7.98 2ct5A16 PHE 14 HA 0.10 0.21 0.93 -0.75 4.62 5.11 2ct5A16 PHE 14 HB2 -0.09 -0.03 0.09 -0.04 3.15 3.08 2ct5A16 PHE 14 HB3 0.01 0.05 -0.11 -0.04 3.06 2.97 2ct5A16 PHE 14 HD2 -0.17 0.12 -0.16 -0.04 7.28 7.04 2ct5A16 PHE 14 HE2 -0.41 0.02 -0.08 -0.04 7.38 6.86 2ct5A16 PHE 14 HZ 0.05 0.07 0.01 -0.04 7.32 7.41 2ct5A16 GLY 15 H 0.24 0.26 0.05 -0.55 8.43 8.43 2ct5A16 GLY 15 HA2 0.32 0.16 0.87 -0.51 4.01 4.85 2ct5A16 GLY 15 HA3 0.12 0.08 0.19 -0.51 4.01 3.90 2ct5A16 PHE 16 H 0.30 0.20 0.09 -0.55 8.34 8.37 2ct5A16 PHE 16 HA 0.11 0.11 0.67 -0.75 4.62 4.76 2ct5A16 PHE 16 HB2 0.06 0.02 -0.01 -0.04 3.15 3.18 2ct5A16 PHE 16 HB3 0.16 -0.01 0.03 -0.04 3.06 3.20 2ct5A16 PHE 16 HD2 -0.07 -0.01 0.00 -0.04 7.28 7.16 2ct5A16 PHE 16 HE2 -0.38 0.02 0.07 -0.04 7.38 7.05 2ct5A16 PHE 16 HZ -0.22 0.06 0.06 -0.04 7.32 7.17 2ct5A16 ASP 17 H 0.06 0.24 0.13 -0.55 8.40 8.28 2ct5A16 ASP 17 HA -0.15 0.10 0.70 -0.75 4.63 4.53 2ct5A16 ASP 17 HB2 -0.02 0.01 0.18 -0.04 2.71 2.84 2ct5A16 ASP 17 HB3 -0.04 0.01 -0.01 -0.04 2.70 2.62 2ct5A16 THR 18 H -0.04 0.18 0.13 -0.55 8.28 8.00 2ct5A16 THR 18 HA 0.06 0.22 0.89 -0.75 4.39 4.81 2ct5A16 THR 18 HB 0.11 -0.03 -0.04 -0.04 4.32 4.32 2ct5A16 THR 18 HG23 0.20 -0.02 -0.23 -0.04 1.22 1.13 2ct5A16 ASN 19 H 0.00 0.16 0.18 -0.55 8.53 8.33 2ct5A16 ASN 19 HA -0.01 0.07 0.38 -0.75 4.76 4.44 2ct5A16 ASN 19 HB2 0.04 -0.00 -0.38 -0.04 2.88 2.50 2ct5A16 ASN 19 HB3 0.01 -0.08 -0.21 -0.04 2.79 2.47 2ct5A16 ASN 19 HD21 0.04 -0.09 -0.21 -0.04 7.03 6.72 2ct5A16 ASN 19 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.69 2ct5A16 ALA 20 H -0.02 0.13 0.10 -0.55 8.40 8.07 2ct5A16 ALA 20 HA -0.05 0.17 0.68 -0.75 4.34 4.38 2ct5A16 ALA 20 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2ct5A16 GLU 21 H -0.01 0.04 -0.02 -0.55 8.60 8.07 2ct5A16 GLU 21 HA -0.00 0.21 0.89 -0.75 4.29 4.63 2ct5A16 GLU 21 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.17 2ct5A16 GLU 21 HB3 -0.00 0.03 0.07 -0.04 1.99 2.04 2ct5A16 GLU 21 HG2 -0.01 -0.04 -0.38 -0.04 2.34 1.86 2ct5A16 GLU 21 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 2ct5A16 GLY 22 H 0.01 0.28 -0.15 -0.55 8.43 8.02 2ct5A16 GLY 22 HA2 0.01 0.00 0.32 -0.51 4.01 3.82 2ct5A16 GLY 22 HA3 0.01 0.12 0.37 -0.51 4.01 4.01 2ct5A16 CYS 23 H 0.01 0.11 0.08 -0.55 8.50 8.14 2ct5A16 CYS 23 HA 0.01 0.05 0.41 -0.75 4.58 4.29 2ct5A16 CYS 23 HB2 -0.01 0.07 0.04 -0.04 2.97 3.03 2ct5A16 CYS 23 HB3 -0.01 -0.02 0.11 -0.04 2.97 3.02 2ct5A16 ILE 24 H -0.01 0.11 0.18 -0.55 8.25 7.98 2ct5A16 ILE 24 HA 0.06 0.01 0.38 -0.75 4.18 3.88 2ct5A16 ILE 24 HB -0.08 0.03 0.19 -0.04 1.89 1.99 2ct5A16 ILE 24 HG12 -0.12 0.02 0.08 -0.04 1.49 1.42 2ct5A16 ILE 24 HG13 -0.07 0.03 0.17 -0.04 1.21 1.30 2ct5A16 ILE 24 HG23 -0.07 -0.02 -0.01 -0.04 0.93 0.79 2ct5A16 ILE 24 HD13 -0.54 0.00 0.05 -0.04 0.88 0.35 2ct5A16 LEU 25 H 0.06 0.12 0.14 -0.55 8.37 8.15 2ct5A16 LEU 25 HA 0.00 0.22 0.80 -0.75 4.35 4.62 2ct5A16 LEU 25 HB2 0.02 -0.01 0.16 -0.04 1.64 1.77 2ct5A16 LEU 25 HB3 0.03 0.11 0.04 -0.04 1.64 1.77 2ct5A16 LEU 25 HG 0.07 -0.03 -0.14 -0.04 1.64 1.50 2ct5A16 LEU 25 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 2ct5A16 LEU 25 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.87 2ct5A16 GLN 26 H 0.05 0.04 -0.34 -0.55 8.47 7.67 2ct5A16 GLN 26 HA 0.25 0.28 0.88 -0.75 4.36 5.01 2ct5A16 GLN 26 HB2 0.13 0.00 -0.04 -0.04 2.15 2.21 2ct5A16 GLN 26 HB3 0.12 -0.08 -0.06 -0.04 2.02 1.97 2ct5A16 GLN 26 HG2 0.20 0.09 0.09 -0.04 2.40 2.74 2ct5A16 GLN 26 HG3 0.13 0.08 -0.02 -0.04 2.39 2.54 2ct5A16 GLN 26 HE21 0.09 0.09 0.03 -0.04 6.97 7.14 2ct5A16 GLN 26 HE22 0.10 0.07 -0.01 -0.04 7.69 7.81 2ct5A16 TRP 27 H 0.57 0.18 0.07 -0.55 7.97 8.25 2ct5A16 TRP 27 HA 0.02 0.18 0.44 -0.75 4.62 4.50 2ct5A16 TRP 27 HB2 0.03 -0.03 0.14 -0.04 3.23 3.33 2ct5A16 TRP 27 HB3 0.03 0.05 0.15 -0.04 3.23 3.42 2ct5A16 TRP 27 HD1 0.02 -0.10 0.05 -0.04 7.22 7.15 2ct5A16 TRP 27 HE1 0.01 0.04 -0.00 -0.04 10.20 10.20 2ct5A16 TRP 27 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 2ct5A16 TRP 27 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2ct5A16 TRP 27 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 2ct5A16 TRP 27 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 2ct5A16 LYS 28 H 0.10 0.61 -0.65 -0.55 8.42 7.92 2ct5A16 LYS 28 HA 0.04 -0.01 0.19 -0.75 4.32 3.78 2ct5A16 LYS 28 HB2 0.13 0.09 -0.16 -0.04 1.87 1.89 2ct5A16 LYS 28 HB3 0.21 -0.06 0.13 -0.04 1.79 2.03 2ct5A16 LYS 28 HG2 0.05 -0.04 0.03 -0.04 1.46 1.46 2ct5A16 LYS 28 HG3 0.02 0.11 0.04 -0.04 1.46 1.58 2ct5A16 LYS 28 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 2ct5A16 LYS 28 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2ct5A16 LYS 28 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2ct5A16 LYS 28 HE3 -0.04 0.05 -0.00 -0.04 2.99 2.96 2ct5A16 LYS 29 H 0.14 -0.03 -0.50 -0.55 8.42 7.47 2ct5A16 LYS 29 HA 0.12 0.18 0.94 -0.75 4.32 4.82 2ct5A16 LYS 29 HB2 0.15 0.15 -0.05 -0.04 1.87 2.08 2ct5A16 LYS 29 HB3 0.12 -0.09 -0.04 -0.04 1.79 1.74 2ct5A16 LYS 29 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.40 2ct5A16 LYS 29 HG3 0.10 0.02 -0.21 -0.04 1.46 1.33 2ct5A16 LYS 29 HD2 0.07 -0.03 0.13 -0.04 1.69 1.82 2ct5A16 LYS 29 HD3 0.10 0.03 0.22 -0.04 1.68 1.98 2ct5A16 LYS 29 HE2 0.10 0.07 0.03 -0.04 2.99 3.15 2ct5A16 LYS 29 HE3 0.03 -0.04 0.02 -0.04 2.99 2.95 2ct5A16 ILE 30 H 0.06 0.24 0.18 -0.55 8.25 8.17 2ct5A16 ILE 30 HA 0.16 0.18 0.85 -0.75 4.18 4.61 2ct5A16 ILE 30 HB -0.15 -0.07 -0.04 -0.04 1.89 1.58 2ct5A16 ILE 30 HG12 -0.18 0.02 -0.25 -0.04 1.49 1.04 2ct5A16 ILE 30 HG13 -0.54 -0.08 -0.12 -0.04 1.21 0.43 2ct5A16 ILE 30 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 2ct5A16 ILE 30 HD13 0.14 0.07 -0.27 -0.04 0.88 0.77 2ct5A16 TYR 31 H 0.32 0.21 0.04 -0.55 8.29 8.30 2ct5A16 TYR 31 HA 0.06 0.23 0.94 -0.75 4.56 5.04 2ct5A16 TYR 31 HB2 0.05 0.04 -0.09 -0.04 3.06 3.02 2ct5A16 TYR 31 HB3 0.09 -0.02 -0.03 -0.04 2.98 2.97 2ct5A16 TYR 31 HD2 0.07 -0.03 -0.23 -0.04 7.15 6.92 2ct5A16 TYR 31 HE2 0.04 -0.03 -0.14 -0.04 6.85 6.68 2ct5A16 CYS 32 H -0.41 0.64 0.18 -0.55 8.50 8.36 2ct5A16 CYS 32 HA -0.14 0.15 0.69 -0.75 4.58 4.52 2ct5A16 CYS 32 HB2 -0.16 0.11 -0.02 -0.04 2.97 2.86 2ct5A16 CYS 32 HB3 -0.19 -0.12 0.13 -0.04 2.97 2.75 2ct5A16 ARG 33 H -0.20 0.40 0.23 -0.55 8.46 8.33 2ct5A16 ARG 33 HA 0.07 0.16 0.65 -0.75 4.34 4.46 2ct5A16 ARG 33 HB2 0.12 0.01 0.22 -0.04 1.90 2.21 2ct5A16 ARG 33 HB3 0.27 0.01 0.13 -0.04 1.80 2.16 2ct5A16 ARG 33 HG2 0.03 0.03 0.12 -0.04 1.67 1.81 2ct5A16 ARG 33 HG3 -0.08 0.07 0.22 -0.04 1.67 1.84 2ct5A16 ARG 33 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 2ct5A16 ARG 33 HD3 -0.04 -0.05 -0.31 -0.04 3.22 2.78 2ct5A16 ILE 34 H -0.15 -0.12 -0.52 -0.55 8.25 6.91 2ct5A16 ILE 34 HA -0.05 0.29 0.93 -0.75 4.18 4.60 2ct5A16 ILE 34 HB -0.03 -0.09 0.06 -0.04 1.89 1.78 2ct5A16 ILE 34 HG12 -0.17 0.11 -0.07 -0.04 1.49 1.32 2ct5A16 ILE 34 HG13 -0.19 -0.11 -0.14 -0.04 1.21 0.74 2ct5A16 ILE 34 HG23 -0.36 0.02 -0.06 -0.04 0.93 0.49 2ct5A16 ILE 34 HD13 -0.38 -0.00 -0.02 -0.04 0.88 0.44 2ct5A16 CYS 35 H 0.06 -0.04 0.00 -0.55 8.50 7.98 2ct5A16 CYS 35 HA 0.06 0.30 0.84 -0.75 4.58 5.03 2ct5A16 CYS 35 HB2 0.03 0.08 0.14 -0.04 2.97 3.18 2ct5A16 CYS 35 HB3 0.15 0.02 -0.05 -0.04 2.97 3.05 2ct5A16 MET 36 H -0.06 0.06 -0.30 -0.55 8.47 7.62 2ct5A16 MET 36 HA -0.10 0.20 0.36 -0.75 4.52 4.22 2ct5A16 MET 36 HB2 0.08 0.07 -0.14 -0.04 2.15 2.12 2ct5A16 MET 36 HB3 0.19 -0.02 0.15 -0.04 2.03 2.32 2ct5A16 MET 36 HG2 0.19 0.02 -0.03 -0.04 2.63 2.78 2ct5A16 MET 36 HG3 0.08 0.02 -0.19 -0.04 2.56 2.42 2ct5A16 MET 36 HE3 0.15 -0.00 -0.01 -0.04 2.10 2.19 2ct5A16 ALA 37 H -0.13 -0.11 -0.32 -0.55 8.40 7.30 2ct5A16 ALA 37 HA 0.04 0.22 0.96 -0.75 4.34 4.80 2ct5A16 ALA 37 HB3 0.09 0.03 0.03 -0.04 1.41 1.51 2ct5A16 GLN 38 H 0.04 0.13 0.16 -0.55 8.47 8.26 2ct5A16 GLN 38 HA 0.06 0.12 0.61 -0.75 4.36 4.40 2ct5A16 GLN 38 HB2 0.05 0.02 0.12 -0.04 2.15 2.29 2ct5A16 GLN 38 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 2ct5A16 GLN 38 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 2ct5A16 GLN 38 HG3 0.04 -0.05 -0.00 -0.04 2.39 2.34 2ct5A16 GLN 38 HE21 0.04 0.01 -0.06 -0.04 6.97 6.91 2ct5A16 GLN 38 HE22 0.04 -0.00 -0.24 -0.04 7.69 7.45 2ct5A16 ILE 39 H 0.02 0.30 0.28 -0.55 8.25 8.30 2ct5A16 ILE 39 HA -0.04 0.15 0.84 -0.75 4.18 4.37 2ct5A16 ILE 39 HB -0.11 0.09 0.03 -0.04 1.89 1.85 2ct5A16 ILE 39 HG12 -0.15 0.03 -0.52 -0.04 1.49 0.80 2ct5A16 ILE 39 HG13 -0.42 -0.08 -0.37 -0.04 1.21 0.30 2ct5A16 ILE 39 HG23 -0.28 -0.05 -0.23 -0.04 0.93 0.34 2ct5A16 ILE 39 HD13 -0.60 0.04 -0.16 -0.04 0.88 0.12 2ct5A16 ALA 40 H 0.03 0.17 0.01 -0.55 8.40 8.07 2ct5A16 ALA 40 HA 0.06 0.23 0.78 -0.75 4.34 4.65 2ct5A16 ALA 40 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2ct5A16 TYR 41 H 0.14 0.35 0.03 -0.55 8.29 8.27 2ct5A16 TYR 41 HA -0.07 -0.19 0.46 -0.75 4.56 4.00 2ct5A16 TYR 41 HB2 -0.02 -0.05 0.05 -0.04 3.06 3.00 2ct5A16 TYR 41 HB3 0.02 0.28 0.13 -0.04 2.98 3.37 2ct5A16 TYR 41 HD2 -0.04 0.05 -0.04 -0.04 7.15 7.07 2ct5A16 TYR 41 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77 2ct5A16 SER 42 H -0.36 -0.18 0.20 -0.55 8.46 7.57 2ct5A16 SER 42 HA -0.16 0.30 0.96 -0.75 4.49 4.84 2ct5A16 SER 42 HB2 -0.10 0.09 -0.05 -0.04 3.95 3.85 2ct5A16 SER 42 HB3 -0.15 -0.12 0.16 -0.04 3.93 3.78 2ct5A16 GLY 43 H -0.34 -0.07 0.16 -0.55 8.43 7.64 2ct5A16 GLY 43 HA2 -0.35 0.02 0.42 -0.51 4.01 3.60 2ct5A16 GLY 43 HA3 -0.16 0.23 0.44 -0.51 4.01 4.01 2ct5A16 ASN 44 H -0.01 0.21 0.16 -0.55 8.53 8.34 2ct5A16 ASN 44 HA 0.10 0.08 0.34 -0.75 4.76 4.53 2ct5A16 ASN 44 HB2 0.01 0.00 -0.19 -0.04 2.88 2.67 2ct5A16 ASN 44 HB3 0.01 0.17 0.30 -0.04 2.79 3.23 2ct5A16 ASN 44 HD21 0.04 0.02 0.07 -0.04 7.03 7.12 2ct5A16 ASN 44 HD22 0.06 0.03 0.04 -0.04 7.74 7.82 2ct5A16 THR 45 H 0.16 0.06 -0.06 -0.55 8.28 7.89 2ct5A16 THR 45 HA 0.11 -0.08 0.27 -0.75 4.39 3.93 2ct5A16 THR 45 HB -0.21 -0.03 0.16 -0.04 4.32 4.19 2ct5A16 THR 45 HG23 -0.21 0.02 -0.02 -0.04 1.22 0.97 2ct5A16 SER 46 H -0.05 0.02 -0.53 -0.55 8.46 7.36 2ct5A16 SER 46 HA 0.01 0.22 0.55 -0.75 4.49 4.52 2ct5A16 SER 46 HB2 -0.02 0.19 0.11 -0.04 3.95 4.18 2ct5A16 SER 46 HB3 -0.06 -0.15 0.12 -0.04 3.93 3.79 2ct5A16 ASN 47 H -0.04 -0.06 -0.02 -0.55 8.53 7.87 2ct5A16 ASN 47 HA 0.10 0.19 0.56 -0.75 4.76 4.86 2ct5A16 ASN 47 HB2 0.01 -0.16 0.09 -0.04 2.88 2.78 2ct5A16 ASN 47 HB3 0.05 -0.07 -0.13 -0.04 2.79 2.61 2ct5A16 ASN 47 HD21 -0.06 -0.27 0.06 -0.04 7.03 6.71 2ct5A16 ASN 47 HD22 -0.08 0.07 -0.00 -0.04 7.74 7.68 2ct5A16 LEU 48 H -0.12 -0.05 -0.22 -0.55 8.37 7.44 2ct5A16 LEU 48 HA -0.74 0.04 0.23 -0.75 4.35 3.13 2ct5A16 LEU 48 HB2 -0.32 -0.01 0.02 -0.04 1.64 1.29 2ct5A16 LEU 48 HB3 -0.42 0.13 -0.06 -0.04 1.64 1.24 2ct5A16 LEU 48 HG -0.94 0.06 -0.03 -0.04 1.64 0.69 2ct5A16 LEU 48 HD13 -1.43 0.02 -0.03 -0.04 0.93 -0.55 2ct5A16 LEU 48 HD23 -0.28 -0.05 -0.03 -0.04 0.89 0.49 2ct5A16 SER 49 H -0.13 0.23 -0.46 -0.55 8.46 7.55 2ct5A16 SER 49 HA -0.08 0.05 0.45 -0.75 4.49 4.15 2ct5A16 SER 49 HB2 0.06 0.09 0.07 -0.04 3.95 4.13 2ct5A16 SER 49 HB3 0.15 0.03 0.03 -0.04 3.93 4.10 2ct5A16 TYR 50 H 0.09 0.23 -0.12 -0.55 8.29 7.94 2ct5A16 TYR 50 HA -0.12 0.03 0.34 -0.75 4.56 4.06 2ct5A16 TYR 50 HB2 -0.06 0.04 0.14 -0.04 3.06 3.14 2ct5A16 TYR 50 HB3 -0.05 -0.02 0.29 -0.04 2.98 3.16 2ct5A16 TYR 50 HD2 -0.06 -0.04 -0.02 -0.04 7.15 6.99 2ct5A16 TYR 50 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.71 2ct5A16 HIS 51 H 0.01 0.69 -0.20 -0.55 8.41 8.37 2ct5A16 HIS 51 HA -0.58 0.01 0.31 -0.75 4.63 3.62 2ct5A16 HIS 51 HB2 -0.14 -0.07 0.03 -0.04 3.26 3.03 2ct5A16 HIS 51 HB3 -0.13 0.22 0.04 -0.04 3.20 3.28 2ct5A16 HIS 51 HD2 0.35 0.02 -0.15 -0.04 6.97 7.14 2ct5A16 HIS 51 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.62 2ct5A16 LEU 52 H 0.05 0.37 -0.31 -0.55 8.37 7.92 2ct5A16 LEU 52 HA -0.19 -0.25 0.56 -0.75 4.35 3.72 2ct5A16 LEU 52 HB2 0.08 0.11 0.20 -0.04 1.64 1.99 2ct5A16 LEU 52 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2ct5A16 LEU 52 HG 0.43 0.09 0.12 -0.04 1.64 2.23 2ct5A16 LEU 52 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 2ct5A16 LEU 52 HD23 -0.04 -0.04 -0.01 -0.04 0.89 0.76 2ct5A16 GLU 53 H -0.21 0.54 0.06 -0.55 8.60 8.45 2ct5A16 GLU 53 HA -0.59 -0.01 0.24 -0.75 4.29 3.18 2ct5A16 GLU 53 HB2 -0.60 -0.02 0.04 -0.04 2.09 1.46 2ct5A16 GLU 53 HB3 -0.31 0.05 0.00 -0.04 1.99 1.70 2ct5A16 GLU 53 HG2 -1.11 -0.00 0.03 -0.04 2.34 1.22 2ct5A16 GLU 53 HG3 -0.63 -0.04 -0.03 -0.04 2.34 1.59 2ct5A16 LYS 54 H -0.40 0.31 -0.77 -0.55 8.42 7.00 2ct5A16 LYS 54 HA -0.20 0.10 0.71 -0.75 4.32 4.18 2ct5A16 LYS 54 HB2 -0.55 0.06 0.03 -0.04 1.87 1.37 2ct5A16 LYS 54 HB3 -0.27 -0.04 -0.05 -0.04 1.79 1.39 2ct5A16 LYS 54 HG2 -0.07 -0.06 -0.04 -0.04 1.46 1.25 2ct5A16 LYS 54 HG3 -0.10 0.01 -0.01 -0.04 1.46 1.32 2ct5A16 LYS 54 HD2 -0.15 -0.01 -0.38 -0.04 1.69 1.11 2ct5A16 LYS 54 HD3 -0.24 0.05 -0.10 -0.04 1.68 1.35 2ct5A16 LYS 54 HE2 0.20 -0.04 -0.07 -0.04 2.99 3.04 2ct5A16 LYS 54 HE3 0.23 -0.03 -0.05 -0.04 2.99 3.09 2ct5A16 ASN 55 H -0.47 0.47 0.15 -0.55 8.53 8.13 2ct5A16 ASN 55 HA -0.37 0.04 0.61 -0.75 4.76 4.28 2ct5A16 ASN 55 HB2 -0.90 -0.02 0.25 -0.04 2.88 2.16 2ct5A16 ASN 55 HB3 -0.95 -0.11 0.05 -0.04 2.79 1.74 2ct5A16 ASN 55 HD21 -0.22 -0.02 0.02 -0.04 7.03 6.77 2ct5A16 ASN 55 HD22 -0.35 -0.06 0.02 -0.04 7.74 7.31 2ct5A16 HIS 56 H -0.37 0.01 0.22 -0.55 8.41 7.73 2ct5A16 HIS 56 HA -0.08 0.21 0.87 -0.75 4.63 4.87 2ct5A16 HIS 56 HB2 -0.11 -0.08 0.18 -0.04 3.26 3.21 2ct5A16 HIS 56 HB3 -0.07 -0.11 0.08 -0.04 3.20 3.06 2ct5A16 HIS 56 HD2 -0.05 0.07 -0.05 -0.04 6.97 6.89 2ct5A16 HIS 56 HE1 0.06 -0.17 -0.05 -0.04 7.75 7.55 2ct5A16 PRO 57 HA 0.05 0.20 0.32 -0.51 4.44 4.49 2ct5A16 PRO 57 HB2 0.04 -0.00 -0.03 -0.04 2.28 2.25 2ct5A16 PRO 57 HB3 -0.02 0.18 0.05 -0.04 2.02 2.19 2ct5A16 PRO 57 HG2 0.02 -0.11 0.13 -0.04 2.03 2.03 2ct5A16 PRO 57 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2ct5A16 PRO 57 HD2 0.02 -0.03 0.32 -0.04 3.68 3.94 2ct5A16 PRO 57 HD3 -0.07 0.56 0.03 -0.04 3.65 4.13 2ct5A16 GLU 58 H 0.06 0.16 -0.06 -0.55 8.60 8.21 2ct5A16 GLU 58 HA 0.06 0.16 0.46 -0.75 4.29 4.22 2ct5A16 GLU 58 HB2 0.04 -0.07 0.10 -0.04 2.09 2.11 2ct5A16 GLU 58 HB3 0.03 0.05 -0.00 -0.04 1.99 2.02 2ct5A16 GLU 58 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 2ct5A16 GLU 58 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2ct5A16 GLU 59 H 0.05 0.07 -0.16 -0.55 8.60 8.01 2ct5A16 GLU 59 HA 0.02 0.07 0.32 -0.75 4.29 3.95 2ct5A16 GLU 59 HB2 -0.06 0.00 0.05 -0.04 2.09 2.04 2ct5A16 GLU 59 HB3 -0.30 0.02 -0.06 -0.04 1.99 1.60 2ct5A16 GLU 59 HG2 -0.26 0.01 0.01 -0.04 2.34 2.06 2ct5A16 GLU 59 HG3 -0.02 0.04 0.01 -0.04 2.34 2.32 2ct5A16 PHE 60 H 0.15 0.37 -0.46 -0.55 8.34 7.84 2ct5A16 PHE 60 HA -0.02 -0.06 0.29 -0.75 4.62 4.07 2ct5A16 PHE 60 HB2 -0.02 -0.07 -0.08 -0.04 3.15 2.93 2ct5A16 PHE 60 HB3 0.00 0.21 0.02 -0.04 3.06 3.26 2ct5A16 PHE 60 HD2 0.06 0.02 -0.01 -0.04 7.28 7.31 2ct5A16 PHE 60 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.38 2ct5A16 PHE 60 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.29 2ct5A16 CYS 61 H 0.06 0.35 -0.35 -0.55 8.50 8.01 2ct5A16 CYS 61 HA -0.42 0.10 0.42 -0.75 4.58 3.92 2ct5A16 CYS 61 HB2 0.02 0.06 0.18 -0.04 2.97 3.18 2ct5A16 CYS 61 HB3 -0.02 0.02 0.10 -0.04 2.97 3.03 2ct5A16 GLU 62 H 0.01 0.32 -0.22 -0.55 8.60 8.16 2ct5A16 GLU 62 HA 0.01 -0.02 0.28 -0.75 4.29 3.81 2ct5A16 GLU 62 HB2 0.18 0.17 0.12 -0.04 2.09 2.52 2ct5A16 GLU 62 HB3 0.12 -0.07 -0.01 -0.04 1.99 2.00 2ct5A16 GLU 62 HG2 0.04 0.10 0.05 -0.04 2.34 2.49 2ct5A16 GLU 62 HG3 0.08 -0.10 0.01 -0.04 2.34 2.29 2ct5A16 PHE 63 H 0.17 0.41 -0.35 -0.55 8.34 8.01 2ct5A16 PHE 63 HA 0.10 -0.02 0.43 -0.75 4.62 4.37 2ct5A16 PHE 63 HB2 0.36 -0.12 0.01 -0.04 3.15 3.36 2ct5A16 PHE 63 HB3 0.02 0.21 0.10 -0.04 3.06 3.35 2ct5A16 PHE 63 HD2 0.06 0.04 -0.09 -0.04 7.28 7.24 2ct5A16 PHE 63 HE2 0.11 -0.10 0.03 -0.04 7.38 7.38 2ct5A16 PHE 63 HZ 0.08 0.01 0.03 -0.04 7.32 7.40 2ct5A16 VAL 64 H -0.19 0.48 -0.50 -0.55 8.24 7.48 2ct5A16 VAL 64 HA -0.40 0.04 0.87 -0.75 4.13 3.89 2ct5A16 VAL 64 HB -0.31 -0.06 -0.10 -0.04 2.12 1.60 2ct5A16 VAL 64 HG13 -0.84 0.04 0.08 -0.04 0.97 0.21 2ct5A16 VAL 64 HG23 -0.14 -0.02 -0.19 -0.04 0.95 0.56 2ct5A16 LYS 65 H -0.17 0.11 -0.00 -0.55 8.42 7.80 2ct5A16 LYS 65 HA -0.08 0.09 0.48 -0.75 4.32 4.06 2ct5A16 LYS 65 HB2 -0.08 -0.03 0.19 -0.04 1.87 1.90 2ct5A16 LYS 65 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 2ct5A16 LYS 65 HG2 -0.06 0.14 -0.02 -0.04 1.46 1.48 2ct5A16 LYS 65 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 2ct5A16 LYS 65 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 2ct5A16 LYS 65 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 2ct5A16 LYS 65 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2ct5A16 LYS 65 HE3 -0.04 0.08 -0.06 -0.04 2.99 2.93 2ct5A16 SER 66 H -0.06 0.34 0.24 -0.55 8.46 8.43 2ct5A16 SER 66 HA -0.03 0.00 0.51 -0.75 4.49 4.22 2ct5A16 SER 66 HB2 -0.01 -0.02 -0.11 -0.04 3.95 3.78 2ct5A16 SER 66 HB3 -0.04 0.11 -0.18 -0.04 3.93 3.78 2ct5A16 ASN 67 H -0.01 0.14 0.07 -0.55 8.53 8.18 2ct5A16 ASN 67 HA -0.00 0.10 0.59 -0.75 4.76 4.69 2ct5A16 ASN 67 HB2 0.00 0.02 0.03 -0.04 2.88 2.89 2ct5A16 ASN 67 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 2ct5A16 ASN 67 HD21 -0.01 -0.02 0.11 -0.04 7.03 7.07 2ct5A16 ASN 67 HD22 -0.00 0.02 0.07 -0.04 7.74 7.79 2ct5A16 SER 68 H 0.02 0.32 0.22 -0.55 8.46 8.47 2ct5A16 SER 68 HA 0.02 0.09 0.93 -0.75 4.49 4.77 2ct5A16 SER 68 HB2 0.04 -0.03 -0.21 -0.04 3.95 3.71 2ct5A16 SER 68 HB3 0.06 0.05 0.04 -0.04 3.93 4.03 2ct5A16 GLY 69 H 0.02 0.07 0.11 -0.55 8.43 8.09 2ct5A16 GLY 69 HA2 0.02 0.00 0.37 -0.51 4.01 3.89 2ct5A16 GLY 69 HA3 0.02 0.00 0.35 -0.51 4.01 3.87 2ct5A16 PRO 70 HA 0.03 0.13 0.44 -0.51 4.44 4.53 2ct5A16 PRO 70 HB2 0.01 0.01 0.10 -0.04 2.28 2.35 2ct5A16 PRO 70 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 2ct5A16 PRO 70 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2ct5A16 PRO 70 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2ct5A16 PRO 70 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 2ct5A16 PRO 70 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2ct5A16 SER 71 H 0.01 0.22 0.19 -0.55 8.46 8.34 2ct5A16 SER 71 HA 0.01 0.09 0.54 -0.75 4.49 4.37 2ct5A16 SER 71 HB2 0.01 0.15 -0.27 -0.04 3.95 3.80 2ct5A16 SER 71 HB3 0.00 0.01 -0.13 -0.04 3.93 3.77 2ct5A16 SER 72 H -0.00 0.14 0.10 -0.55 8.46 8.15 2ct5A16 SER 72 HA -0.00 -0.02 0.46 -0.75 4.49 4.18 2ct5A16 SER 72 HB2 -0.01 0.07 0.06 -0.04 3.95 4.03 2ct5A16 SER 72 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 2ct5A16 GLY 73 H -0.01 0.08 0.25 -0.55 8.43 8.20 2ct5A16 GLY 73 HA2 -0.03 0.21 0.53 -0.51 4.01 4.22 2ct5A16 GLY 73 HA3 -0.02 0.06 0.24 -0.51 4.01 3.78