============================================================================= 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 0.509 -2.796 5.210 -99.200 -91.000 TRP6 11 1.020 2.215 -2.725 6.837 -99.200 -91.000 TYR 13 0.840 -1.135 5.313 0.007 -99.200 -91.000 PHE 14 1.000 1.938 5.829 5.960 -99.200 -91.000 PHE 16 1.000 5.402 -3.971 2.991 -99.200 -91.000 TRP 27 1.040 16.502 -3.833 11.753 -99.200 -91.000 TRP6 27 1.020 16.071 -2.098 13.292 -99.200 -91.000 TYR 31 0.840 10.318 5.612 4.647 -99.200 -91.000 TYR 41 0.840 1.820 -2.040 12.358 -99.200 -91.000 TYR 50 0.840 -5.773 9.632 13.667 -99.200 -91.000 HIS 51 0.900 1.821 10.416 8.159 -99.200 -91.000 HIS 56 0.900 0.688 13.125 3.061 -99.200 -91.000 PHE 60 1.000 -8.481 8.061 5.354 -99.200 -91.000 PHE 63 1.000 -6.294 2.853 3.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct5A4 GLY 1 HA2 0.01 -0.06 0.14 -0.51 4.01 3.60 2ct5A4 GLY 1 HA3 0.02 -0.04 0.15 -0.51 4.01 3.62 2ct5A4 SER 2 H 0.02 0.15 0.11 -0.55 8.46 8.20 2ct5A4 SER 2 HA 0.01 0.18 0.74 -0.75 4.49 4.67 2ct5A4 SER 2 HB2 0.02 -0.06 -0.06 -0.04 3.95 3.81 2ct5A4 SER 2 HB3 0.02 0.03 -0.12 -0.04 3.93 3.81 2ct5A4 SER 3 H 0.01 0.18 0.07 -0.55 8.46 8.18 2ct5A4 SER 3 HA 0.02 0.04 0.41 -0.75 4.49 4.20 2ct5A4 SER 3 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2ct5A4 SER 3 HB3 0.01 0.02 0.25 -0.04 3.93 4.16 2ct5A4 GLY 4 H 0.02 0.33 0.31 -0.55 8.43 8.55 2ct5A4 GLY 4 HA2 0.02 0.21 0.91 -0.51 4.01 4.65 2ct5A4 GLY 4 HA3 0.03 -0.05 0.36 -0.51 4.01 3.84 2ct5A4 SER 5 H 0.04 0.24 0.22 -0.55 8.46 8.41 2ct5A4 SER 5 HA 0.02 0.10 0.50 -0.75 4.49 4.35 2ct5A4 SER 5 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 2ct5A4 SER 5 HB3 0.02 0.20 -0.09 -0.04 3.93 4.02 2ct5A4 SER 6 H 0.00 0.24 0.10 -0.55 8.46 8.25 2ct5A4 SER 6 HA 0.04 0.12 0.98 -0.75 4.49 4.88 2ct5A4 SER 6 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 2ct5A4 SER 6 HB3 -0.12 -0.01 0.03 -0.04 3.93 3.79 2ct5A4 GLY 7 H 0.08 0.14 -0.00 -0.55 8.43 8.10 2ct5A4 GLY 7 HA2 -0.24 -0.04 0.37 -0.51 4.01 3.59 2ct5A4 GLY 7 HA3 -0.06 0.24 0.79 -0.51 4.01 4.47 2ct5A4 SER 8 H 0.27 0.27 0.18 -0.55 8.46 8.63 2ct5A4 SER 8 HA 0.19 0.18 0.42 -0.75 4.49 4.53 2ct5A4 SER 8 HB2 0.23 0.30 0.05 -0.04 3.95 4.48 2ct5A4 SER 8 HB3 0.39 -0.09 -0.13 -0.04 3.93 4.06 2ct5A4 LYS 9 H 0.25 0.27 0.15 -0.55 8.42 8.54 2ct5A4 LYS 9 HA 0.21 0.14 0.34 -0.75 4.32 4.25 2ct5A4 LYS 9 HB2 0.40 0.04 0.11 -0.04 1.87 2.38 2ct5A4 LYS 9 HB3 0.27 0.04 0.04 -0.04 1.79 2.10 2ct5A4 LYS 9 HG2 0.14 -0.08 0.09 -0.04 1.46 1.57 2ct5A4 LYS 9 HG3 0.11 0.11 0.07 -0.04 1.46 1.72 2ct5A4 LYS 9 HD2 0.07 0.05 0.01 -0.04 1.69 1.78 2ct5A4 LYS 9 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 2ct5A4 LYS 9 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 2ct5A4 LYS 9 HE3 0.10 -0.03 -0.02 -0.04 2.99 3.00 2ct5A4 VAL 10 H 0.49 0.07 -0.41 -0.55 8.24 7.85 2ct5A4 VAL 10 HA -0.06 0.06 0.30 -0.75 4.13 3.68 2ct5A4 VAL 10 HB 0.04 0.06 0.04 -0.04 2.12 2.22 2ct5A4 VAL 10 HG13 -0.27 0.02 -0.18 -0.04 0.97 0.50 2ct5A4 VAL 10 HG23 -0.58 -0.01 0.01 -0.04 0.95 0.33 2ct5A4 TRP 11 H 0.38 0.47 -0.75 -0.55 7.97 7.53 2ct5A4 TRP 11 HA 0.07 0.08 0.61 -0.75 4.62 4.62 2ct5A4 TRP 11 HB2 0.04 0.12 0.14 -0.04 3.23 3.50 2ct5A4 TRP 11 HB3 -0.09 0.02 0.15 -0.04 3.23 3.27 2ct5A4 TRP 11 HD1 -0.02 0.01 0.05 -0.04 7.22 7.22 2ct5A4 TRP 11 HE1 -0.07 -0.02 -0.05 -0.04 10.20 10.02 2ct5A4 TRP 11 HE3 -0.76 0.14 -0.09 -0.04 7.59 6.84 2ct5A4 TRP 11 HZ2 -0.29 -0.02 -0.01 -0.04 7.44 7.07 2ct5A4 TRP 11 HZ3 -0.44 -0.09 0.09 -0.04 7.13 6.65 2ct5A4 TRP 11 HH2 -0.91 0.01 -0.02 -0.04 7.19 6.23 2ct5A4 LYS 12 H 0.15 0.06 -0.54 -0.55 8.42 7.54 2ct5A4 LYS 12 HA 0.05 0.22 0.93 -0.75 4.32 4.77 2ct5A4 LYS 12 HB2 -0.34 0.19 0.11 -0.04 1.87 1.78 2ct5A4 LYS 12 HB3 -0.39 -0.04 -0.01 -0.04 1.79 1.31 2ct5A4 LYS 12 HG2 0.08 -0.01 -0.20 -0.04 1.46 1.29 2ct5A4 LYS 12 HG3 -0.03 -0.06 0.00 -0.04 1.46 1.33 2ct5A4 LYS 12 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.57 2ct5A4 LYS 12 HD3 -0.04 0.04 0.12 -0.04 1.68 1.75 2ct5A4 LYS 12 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2ct5A4 LYS 12 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2ct5A4 TYR 13 H 0.14 0.02 0.12 -0.55 8.29 8.02 2ct5A4 TYR 13 HA -0.17 0.18 0.73 -0.75 4.56 4.55 2ct5A4 TYR 13 HB2 -0.27 0.00 0.03 -0.04 3.06 2.79 2ct5A4 TYR 13 HB3 -0.35 -0.05 0.09 -0.04 2.98 2.64 2ct5A4 TYR 13 HD2 -0.04 0.04 0.04 -0.04 7.15 7.16 2ct5A4 TYR 13 HE2 0.04 -0.01 -0.15 -0.04 6.85 6.69 2ct5A4 PHE 14 H 0.30 0.04 0.04 -0.55 8.34 8.17 2ct5A4 PHE 14 HA -0.28 0.30 0.97 -0.75 4.62 4.85 2ct5A4 PHE 14 HB2 -0.27 0.06 0.03 -0.04 3.15 2.92 2ct5A4 PHE 14 HB3 -0.22 -0.14 0.06 -0.04 3.06 2.71 2ct5A4 PHE 14 HD2 -0.19 -0.01 -0.15 -0.04 7.28 6.89 2ct5A4 PHE 14 HE2 -0.53 -0.01 -0.11 -0.04 7.38 6.69 2ct5A4 PHE 14 HZ -0.13 0.02 -0.00 -0.04 7.32 7.17 2ct5A4 GLY 15 H -0.01 -0.13 0.29 -0.55 8.43 8.03 2ct5A4 GLY 15 HA2 0.18 0.21 0.65 -0.51 4.01 4.54 2ct5A4 GLY 15 HA3 0.17 0.11 0.45 -0.51 4.01 4.22 2ct5A4 PHE 16 H 0.37 0.17 0.14 -0.55 8.34 8.47 2ct5A4 PHE 16 HA 0.45 0.14 0.77 -0.75 4.62 5.22 2ct5A4 PHE 16 HB2 0.05 0.06 0.08 -0.04 3.15 3.30 2ct5A4 PHE 16 HB3 -0.02 -0.12 0.01 -0.04 3.06 2.90 2ct5A4 PHE 16 HD2 0.06 -0.09 -0.26 -0.04 7.28 6.95 2ct5A4 PHE 16 HE2 0.04 0.20 0.03 -0.04 7.38 7.61 2ct5A4 PHE 16 HZ -0.02 0.02 0.03 -0.04 7.32 7.31 2ct5A4 ASP 17 H 0.09 0.12 0.02 -0.55 8.40 8.08 2ct5A4 ASP 17 HA 0.08 0.33 0.56 -0.75 4.63 4.85 2ct5A4 ASP 17 HB2 0.08 -0.09 -0.17 -0.04 2.71 2.48 2ct5A4 ASP 17 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.65 2ct5A4 THR 18 H 0.09 0.08 -0.12 -0.55 8.28 7.78 2ct5A4 THR 18 HA -0.00 0.13 0.77 -0.75 4.39 4.54 2ct5A4 THR 18 HB -0.09 -0.03 0.07 -0.04 4.32 4.23 2ct5A4 THR 18 HG23 0.11 -0.02 0.05 -0.04 1.22 1.32 2ct5A4 ASN 19 H 0.05 0.18 0.16 -0.55 8.53 8.38 2ct5A4 ASN 19 HA 0.10 0.58 0.88 -0.75 4.76 5.57 2ct5A4 ASN 19 HB2 0.17 0.02 -0.00 -0.04 2.88 3.02 2ct5A4 ASN 19 HB3 0.19 -0.08 -0.14 -0.04 2.79 2.72 2ct5A4 ASN 19 HD21 0.11 0.03 0.10 -0.04 7.03 7.23 2ct5A4 ASN 19 HD22 0.09 0.00 0.08 -0.04 7.74 7.86 2ct5A4 ALA 20 H 0.06 0.45 0.33 -0.55 8.40 8.69 2ct5A4 ALA 20 HA 0.03 -0.04 0.28 -0.75 4.34 3.85 2ct5A4 ALA 20 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 2ct5A4 GLU 21 H 0.02 0.05 -0.40 -0.55 8.60 7.73 2ct5A4 GLU 21 HA 0.01 0.28 0.93 -0.75 4.29 4.74 2ct5A4 GLU 21 HB2 -0.00 -0.17 0.01 -0.04 2.09 1.88 2ct5A4 GLU 21 HB3 -0.02 -0.00 -0.03 -0.04 1.99 1.90 2ct5A4 GLU 21 HG2 0.02 0.33 -0.19 -0.04 2.34 2.46 2ct5A4 GLU 21 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 2ct5A4 GLY 22 H 0.00 -0.01 -0.08 -0.55 8.43 7.80 2ct5A4 GLY 22 HA2 -0.00 0.17 0.42 -0.51 4.01 4.10 2ct5A4 GLY 22 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 2ct5A4 CYS 23 H -0.01 0.11 0.09 -0.55 8.50 8.13 2ct5A4 CYS 23 HA -0.00 0.09 0.36 -0.75 4.58 4.27 2ct5A4 CYS 23 HB2 0.03 0.00 0.15 -0.04 2.97 3.11 2ct5A4 CYS 23 HB3 0.06 -0.07 0.11 -0.04 2.97 3.03 2ct5A4 ILE 24 H 0.02 0.02 -0.22 -0.55 8.25 7.53 2ct5A4 ILE 24 HA 0.01 0.16 0.57 -0.75 4.18 4.17 2ct5A4 ILE 24 HB -0.00 0.07 -0.23 -0.04 1.89 1.69 2ct5A4 ILE 24 HG12 0.01 0.05 -0.05 -0.04 1.49 1.46 2ct5A4 ILE 24 HG13 0.03 -0.18 -0.01 -0.04 1.21 1.01 2ct5A4 ILE 24 HG23 0.04 0.03 -0.18 -0.04 0.93 0.78 2ct5A4 ILE 24 HD13 0.00 0.02 0.10 -0.04 0.88 0.97 2ct5A4 LEU 25 H 0.03 0.15 0.10 -0.55 8.37 8.10 2ct5A4 LEU 25 HA 0.05 -0.13 0.61 -0.75 4.35 4.12 2ct5A4 LEU 25 HB2 0.03 0.06 0.08 -0.04 1.64 1.76 2ct5A4 LEU 25 HB3 0.04 -0.02 0.21 -0.04 1.64 1.83 2ct5A4 LEU 25 HG 0.03 0.05 -0.00 -0.04 1.64 1.68 2ct5A4 LEU 25 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 2ct5A4 LEU 25 HD23 0.05 -0.03 -0.19 -0.04 0.89 0.68 2ct5A4 GLN 26 H 0.07 0.02 0.10 -0.55 8.47 8.11 2ct5A4 GLN 26 HA 0.18 -0.03 0.36 -0.75 4.36 4.12 2ct5A4 GLN 26 HB2 0.16 0.09 0.07 -0.04 2.15 2.43 2ct5A4 GLN 26 HB3 0.09 -0.04 0.14 -0.04 2.02 2.18 2ct5A4 GLN 26 HG2 0.05 -0.16 -0.01 -0.04 2.40 2.24 2ct5A4 GLN 26 HG3 0.05 0.13 -0.23 -0.04 2.39 2.30 2ct5A4 GLN 26 HE21 0.03 -0.06 0.03 -0.04 6.97 6.93 2ct5A4 GLN 26 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2ct5A4 TRP 27 H 0.58 -0.00 0.18 -0.55 7.97 8.18 2ct5A4 TRP 27 HA 0.04 0.18 0.48 -0.75 4.62 4.56 2ct5A4 TRP 27 HB2 0.03 0.02 0.07 -0.04 3.23 3.31 2ct5A4 TRP 27 HB3 0.02 -0.02 0.11 -0.04 3.23 3.31 2ct5A4 TRP 27 HD1 0.02 -0.10 0.11 -0.04 7.22 7.21 2ct5A4 TRP 27 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.15 2ct5A4 TRP 27 HE3 0.04 0.04 -0.07 -0.04 7.59 7.55 2ct5A4 TRP 27 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 2ct5A4 TRP 27 HZ3 0.03 -0.00 -0.06 -0.04 7.13 7.06 2ct5A4 TRP 27 HH2 0.02 -0.00 -0.05 -0.04 7.19 7.12 2ct5A4 LYS 28 H 0.07 0.23 0.09 -0.55 8.42 8.26 2ct5A4 LYS 28 HA -0.53 0.06 0.55 -0.75 4.32 3.64 2ct5A4 LYS 28 HB2 -0.06 0.09 -0.36 -0.04 1.87 1.50 2ct5A4 LYS 28 HB3 0.03 0.01 -0.13 -0.04 1.79 1.65 2ct5A4 LYS 28 HG2 0.02 0.24 0.18 -0.04 1.46 1.85 2ct5A4 LYS 28 HG3 -0.13 -0.05 0.17 -0.04 1.46 1.40 2ct5A4 LYS 28 HD2 0.07 -0.08 -0.02 -0.04 1.69 1.62 2ct5A4 LYS 28 HD3 0.08 -0.09 0.09 -0.04 1.68 1.71 2ct5A4 LYS 28 HE2 -0.05 0.09 -0.04 -0.04 2.99 2.94 2ct5A4 LYS 28 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2ct5A4 LYS 29 H -0.17 0.17 0.18 -0.55 8.42 8.06 2ct5A4 LYS 29 HA 0.02 0.15 0.95 -0.75 4.32 4.69 2ct5A4 LYS 29 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 2ct5A4 LYS 29 HB3 -0.16 0.00 -0.09 -0.04 1.79 1.50 2ct5A4 LYS 29 HG2 -0.19 -0.01 -0.03 -0.04 1.46 1.19 2ct5A4 LYS 29 HG3 0.01 -0.02 -0.33 -0.04 1.46 1.08 2ct5A4 LYS 29 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 2ct5A4 LYS 29 HD3 -0.07 0.00 -0.10 -0.04 1.68 1.47 2ct5A4 LYS 29 HE2 0.05 -0.06 -0.09 -0.04 2.99 2.84 2ct5A4 LYS 29 HE3 0.11 -0.04 -0.46 -0.04 2.99 2.57 2ct5A4 ILE 30 H 0.08 0.11 0.13 -0.55 8.25 8.02 2ct5A4 ILE 30 HA 0.14 0.07 0.56 -0.75 4.18 4.19 2ct5A4 ILE 30 HB 0.03 0.23 0.12 -0.04 1.89 2.23 2ct5A4 ILE 30 HG12 0.05 -0.04 -0.02 -0.04 1.49 1.44 2ct5A4 ILE 30 HG13 -0.10 -0.09 -0.02 -0.04 1.21 0.96 2ct5A4 ILE 30 HG23 -0.10 0.04 -0.08 -0.04 0.93 0.74 2ct5A4 ILE 30 HD13 0.08 -0.00 -0.35 -0.04 0.88 0.56 2ct5A4 TYR 31 H 0.09 -0.01 0.31 -0.55 8.29 8.12 2ct5A4 TYR 31 HA 0.05 -0.06 0.74 -0.75 4.56 4.54 2ct5A4 TYR 31 HB2 0.00 0.31 0.13 -0.04 3.06 3.46 2ct5A4 TYR 31 HB3 0.00 0.02 -0.31 -0.04 2.98 2.64 2ct5A4 TYR 31 HD2 -0.01 0.12 -0.21 -0.04 7.15 7.01 2ct5A4 TYR 31 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.76 2ct5A4 CYS 32 H 0.01 0.31 -0.12 -0.55 8.50 8.16 2ct5A4 CYS 32 HA -0.76 0.22 0.75 -0.75 4.58 4.03 2ct5A4 CYS 32 HB2 -0.70 0.04 -0.05 -0.04 2.97 2.22 2ct5A4 CYS 32 HB3 -0.14 -0.07 0.09 -0.04 2.97 2.81 2ct5A4 ARG 33 H -0.59 0.47 0.26 -0.55 8.46 8.05 2ct5A4 ARG 33 HA 0.17 0.08 0.38 -0.75 4.34 4.21 2ct5A4 ARG 33 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 2ct5A4 ARG 33 HB3 -0.29 0.02 0.08 -0.04 1.80 1.57 2ct5A4 ARG 33 HG2 -0.30 0.20 0.11 -0.04 1.67 1.64 2ct5A4 ARG 33 HG3 -0.18 -0.07 -0.01 -0.04 1.67 1.37 2ct5A4 ARG 33 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2ct5A4 ARG 33 HD3 -0.11 0.08 0.01 -0.04 3.22 3.16 2ct5A4 ILE 34 H -0.25 0.09 -0.25 -0.55 8.25 7.30 2ct5A4 ILE 34 HA -0.08 0.11 0.39 -0.75 4.18 3.84 2ct5A4 ILE 34 HB -0.30 -0.11 0.06 -0.04 1.89 1.50 2ct5A4 ILE 34 HG12 -0.15 0.05 0.06 -0.04 1.49 1.41 2ct5A4 ILE 34 HG13 -0.24 0.04 0.13 -0.04 1.21 1.10 2ct5A4 ILE 34 HG23 -0.25 0.01 -0.09 -0.04 0.93 0.56 2ct5A4 ILE 34 HD13 -0.32 -0.01 0.02 -0.04 0.88 0.53 2ct5A4 CYS 35 H 0.02 0.04 -0.20 -0.55 8.50 7.82 2ct5A4 CYS 35 HA 0.09 0.26 0.82 -0.75 4.58 4.99 2ct5A4 CYS 35 HB2 0.10 0.06 0.13 -0.04 2.97 3.22 2ct5A4 CYS 35 HB3 0.29 -0.02 -0.04 -0.04 2.97 3.15 2ct5A4 MET 36 H 0.05 0.20 -0.57 -0.55 8.47 7.60 2ct5A4 MET 36 HA 0.15 -0.01 0.28 -0.75 4.52 4.19 2ct5A4 MET 36 HB2 0.05 0.03 -0.04 -0.04 2.15 2.16 2ct5A4 MET 36 HB3 0.05 0.09 -0.09 -0.04 2.03 2.04 2ct5A4 MET 36 HG2 0.03 -0.02 0.14 -0.04 2.63 2.74 2ct5A4 MET 36 HG3 0.04 -0.02 0.04 -0.04 2.56 2.58 2ct5A4 MET 36 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 2ct5A4 ALA 37 H 0.10 0.31 -0.19 -0.55 8.40 8.07 2ct5A4 ALA 37 HA 0.10 0.26 0.83 -0.75 4.34 4.77 2ct5A4 ALA 37 HB3 0.19 -0.01 0.02 -0.04 1.41 1.58 2ct5A4 GLN 38 H 0.12 0.24 0.16 -0.55 8.47 8.44 2ct5A4 GLN 38 HA 0.14 0.12 1.01 -0.75 4.36 4.88 2ct5A4 GLN 38 HB2 0.06 0.07 -0.07 -0.04 2.15 2.17 2ct5A4 GLN 38 HB3 0.07 0.01 0.09 -0.04 2.02 2.14 2ct5A4 GLN 38 HG2 0.06 -0.06 -0.38 -0.04 2.40 1.98 2ct5A4 GLN 38 HG3 0.07 0.06 -0.06 -0.04 2.39 2.42 2ct5A4 GLN 38 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 2ct5A4 GLN 38 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 2ct5A4 ILE 39 H 0.12 0.44 0.18 -0.55 8.25 8.45 2ct5A4 ILE 39 HA 0.07 0.17 0.89 -0.75 4.18 4.56 2ct5A4 ILE 39 HB 0.07 -0.08 -0.16 -0.04 1.89 1.68 2ct5A4 ILE 39 HG12 0.05 0.05 -0.16 -0.04 1.49 1.38 2ct5A4 ILE 39 HG13 0.20 0.19 -0.21 -0.04 1.21 1.35 2ct5A4 ILE 39 HG23 -0.10 -0.00 -0.37 -0.04 0.93 0.42 2ct5A4 ILE 39 HD13 -0.11 -0.06 -0.42 -0.04 0.88 0.25 2ct5A4 ALA 40 H 0.03 0.19 0.05 -0.55 8.40 8.13 2ct5A4 ALA 40 HA 0.07 0.08 0.64 -0.75 4.34 4.37 2ct5A4 ALA 40 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2ct5A4 TYR 41 H 0.16 0.16 0.21 -0.55 8.29 8.26 2ct5A4 TYR 41 HA -0.09 -0.08 0.42 -0.75 4.56 4.05 2ct5A4 TYR 41 HB2 0.00 0.01 0.13 -0.04 3.06 3.16 2ct5A4 TYR 41 HB3 0.04 0.07 0.17 -0.04 2.98 3.22 2ct5A4 TYR 41 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.03 2ct5A4 TYR 41 HE2 0.01 -0.04 0.03 -0.04 6.85 6.81 2ct5A4 SER 42 H -0.37 0.02 0.10 -0.55 8.46 7.67 2ct5A4 SER 42 HA -0.21 0.16 0.76 -0.75 4.49 4.45 2ct5A4 SER 42 HB2 -0.09 0.10 -0.24 -0.04 3.95 3.67 2ct5A4 SER 42 HB3 -0.14 -0.05 0.11 -0.04 3.93 3.81 2ct5A4 GLY 43 H -0.28 0.24 0.10 -0.55 8.43 7.94 2ct5A4 GLY 43 HA2 -0.12 0.12 0.33 -0.51 4.01 3.83 2ct5A4 GLY 43 HA3 -0.16 0.13 0.80 -0.51 4.01 4.28 2ct5A4 ASN 44 H -0.09 0.24 0.11 -0.55 8.53 8.24 2ct5A4 ASN 44 HA 0.08 0.20 0.95 -0.75 4.76 5.23 2ct5A4 ASN 44 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 2ct5A4 ASN 44 HB3 0.08 0.05 0.07 -0.04 2.79 2.95 2ct5A4 ASN 44 HD21 0.13 -0.01 0.05 -0.04 7.03 7.15 2ct5A4 ASN 44 HD22 0.07 0.03 -0.00 -0.04 7.74 7.79 2ct5A4 THR 45 H 0.19 0.26 -0.06 -0.55 8.28 8.11 2ct5A4 THR 45 HA 0.03 -0.06 0.26 -0.75 4.39 3.88 2ct5A4 THR 45 HB -0.15 -0.07 0.13 -0.04 4.32 4.20 2ct5A4 THR 45 HG23 0.25 0.02 -0.03 -0.04 1.22 1.42 2ct5A4 SER 46 H -0.13 0.04 -0.46 -0.55 8.46 7.37 2ct5A4 SER 46 HA -0.00 0.23 0.70 -0.75 4.49 4.67 2ct5A4 SER 46 HB2 -0.02 0.05 0.05 -0.04 3.95 3.98 2ct5A4 SER 46 HB3 -0.04 0.03 0.04 -0.04 3.93 3.92 2ct5A4 ASN 47 H -0.15 0.02 -0.00 -0.55 8.53 7.85 2ct5A4 ASN 47 HA -0.09 0.19 0.52 -0.75 4.76 4.63 2ct5A4 ASN 47 HB2 -0.14 0.07 0.09 -0.04 2.88 2.86 2ct5A4 ASN 47 HB3 -0.14 -0.03 -0.07 -0.04 2.79 2.52 2ct5A4 ASN 47 HD21 -0.08 0.02 0.01 -0.04 7.03 6.94 2ct5A4 ASN 47 HD22 -0.12 0.03 0.01 -0.04 7.74 7.62 2ct5A4 LEU 48 H -0.26 -0.05 -0.34 -0.55 8.37 7.17 2ct5A4 LEU 48 HA -1.09 0.08 0.22 -0.75 4.35 2.82 2ct5A4 LEU 48 HB2 -0.45 -0.01 -0.01 -0.04 1.64 1.13 2ct5A4 LEU 48 HB3 -0.76 0.11 -0.06 -0.04 1.64 0.88 2ct5A4 LEU 48 HG -1.04 0.04 -0.06 -0.04 1.64 0.54 2ct5A4 LEU 48 HD13 -1.31 0.04 -0.06 -0.04 0.93 -0.45 2ct5A4 LEU 48 HD23 -0.31 -0.04 -0.07 -0.04 0.89 0.42 2ct5A4 SER 49 H -0.26 0.22 -0.19 -0.55 8.46 7.68 2ct5A4 SER 49 HA -0.18 0.04 0.38 -0.75 4.49 3.98 2ct5A4 SER 49 HB2 0.20 0.05 0.00 -0.04 3.95 4.16 2ct5A4 SER 49 HB3 -0.07 0.02 0.09 -0.04 3.93 3.92 2ct5A4 TYR 50 H -0.02 0.26 -0.25 -0.55 8.29 7.74 2ct5A4 TYR 50 HA -0.26 0.03 0.27 -0.75 4.56 3.84 2ct5A4 TYR 50 HB2 -0.12 0.31 0.20 -0.04 3.06 3.41 2ct5A4 TYR 50 HB3 -0.09 0.01 0.04 -0.04 2.98 2.89 2ct5A4 TYR 50 HD2 -0.09 0.01 -0.13 -0.04 7.15 6.90 2ct5A4 TYR 50 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.71 2ct5A4 HIS 51 H 0.12 0.53 -0.55 -0.55 8.41 7.96 2ct5A4 HIS 51 HA 0.09 0.02 0.36 -0.75 4.63 4.35 2ct5A4 HIS 51 HB2 0.08 -0.01 0.07 -0.04 3.26 3.36 2ct5A4 HIS 51 HB3 0.19 0.29 0.16 -0.04 3.20 3.80 2ct5A4 HIS 51 HD2 0.29 -0.02 -0.33 -0.04 6.97 6.87 2ct5A4 HIS 51 HE1 0.10 0.00 -0.06 -0.04 7.75 7.74 2ct5A4 LEU 52 H 0.18 0.48 -0.05 -0.55 8.37 8.43 2ct5A4 LEU 52 HA 0.24 -0.18 0.62 -0.75 4.35 4.27 2ct5A4 LEU 52 HB2 0.05 0.07 0.19 -0.04 1.64 1.92 2ct5A4 LEU 52 HB3 0.11 -0.01 0.14 -0.04 1.64 1.83 2ct5A4 LEU 52 HG 0.44 0.07 0.09 -0.04 1.64 2.20 2ct5A4 LEU 52 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.62 2ct5A4 LEU 52 HD23 -0.14 -0.02 0.02 -0.04 0.89 0.70 2ct5A4 GLU 53 H -0.36 0.58 -0.05 -0.55 8.60 8.22 2ct5A4 GLU 53 HA -0.23 0.01 0.21 -0.75 4.29 3.52 2ct5A4 GLU 53 HB2 -1.88 -0.07 -0.02 -0.04 2.09 0.07 2ct5A4 GLU 53 HB3 -0.73 0.06 -0.03 -0.04 1.99 1.26 2ct5A4 GLU 53 HG2 -0.37 0.05 -0.09 -0.04 2.34 1.89 2ct5A4 GLU 53 HG3 -0.31 -0.01 0.04 -0.04 2.34 2.02 2ct5A4 LYS 54 H -0.17 0.10 -1.04 -0.55 8.42 6.77 2ct5A4 LYS 54 HA -0.13 0.14 0.80 -0.75 4.32 4.38 2ct5A4 LYS 54 HB2 -0.04 -0.06 -0.02 -0.04 1.87 1.70 2ct5A4 LYS 54 HB3 -0.04 0.11 0.08 -0.04 1.79 1.89 2ct5A4 LYS 54 HG2 -0.01 -0.07 -0.05 -0.04 1.46 1.28 2ct5A4 LYS 54 HG3 -0.11 0.04 -0.39 -0.04 1.46 0.97 2ct5A4 LYS 54 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 2ct5A4 LYS 54 HD3 -0.06 0.05 0.10 -0.04 1.68 1.73 2ct5A4 LYS 54 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 2ct5A4 LYS 54 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2ct5A4 ASN 55 H -0.18 0.38 0.11 -0.55 8.53 8.30 2ct5A4 ASN 55 HA -0.24 0.13 0.83 -0.75 4.76 4.73 2ct5A4 ASN 55 HB2 -0.45 0.10 0.25 -0.04 2.88 2.74 2ct5A4 ASN 55 HB3 -0.65 -0.08 0.03 -0.04 2.79 2.05 2ct5A4 ASN 55 HD21 -0.36 0.21 0.10 -0.04 7.03 6.93 2ct5A4 ASN 55 HD22 -0.25 -0.06 -0.01 -0.04 7.74 7.38 2ct5A4 HIS 56 H -0.04 0.03 0.31 -0.55 8.41 8.17 2ct5A4 HIS 56 HA -0.01 0.23 0.94 -0.75 4.63 5.04 2ct5A4 HIS 56 HB2 -0.00 -0.11 0.27 -0.04 3.26 3.39 2ct5A4 HIS 56 HB3 0.01 -0.10 0.14 -0.04 3.20 3.20 2ct5A4 HIS 56 HD2 0.00 0.04 -0.02 -0.04 6.97 6.95 2ct5A4 HIS 56 HE1 0.12 -0.06 -0.05 -0.04 7.75 7.72 2ct5A4 PRO 57 HA 0.10 0.11 0.29 -0.51 4.44 4.43 2ct5A4 PRO 57 HB2 0.04 0.01 -0.06 -0.04 2.28 2.23 2ct5A4 PRO 57 HB3 0.01 0.16 -0.00 -0.04 2.02 2.14 2ct5A4 PRO 57 HG2 0.02 -0.06 0.03 -0.04 2.03 1.99 2ct5A4 PRO 57 HG3 -0.01 0.11 0.01 -0.04 2.03 2.09 2ct5A4 PRO 57 HD2 0.01 0.02 0.28 -0.04 3.68 3.95 2ct5A4 PRO 57 HD3 -0.05 0.41 -0.32 -0.04 3.65 3.66 2ct5A4 GLU 58 H 0.08 0.12 -0.24 -0.55 8.60 8.01 2ct5A4 GLU 58 HA 0.06 0.19 0.52 -0.75 4.29 4.31 2ct5A4 GLU 58 HB2 0.05 0.04 -0.02 -0.04 2.09 2.12 2ct5A4 GLU 58 HB3 0.05 0.07 0.05 -0.04 1.99 2.11 2ct5A4 GLU 58 HG2 0.09 -0.01 0.07 -0.04 2.34 2.45 2ct5A4 GLU 58 HG3 0.08 -0.06 -0.01 -0.04 2.34 2.31 2ct5A4 GLU 59 H 0.10 0.07 -0.17 -0.55 8.60 8.05 2ct5A4 GLU 59 HA 0.07 0.10 0.38 -0.75 4.29 4.08 2ct5A4 GLU 59 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 2ct5A4 GLU 59 HB3 -0.22 0.01 -0.06 -0.04 1.99 1.67 2ct5A4 GLU 59 HG2 -0.10 0.01 0.02 -0.04 2.34 2.22 2ct5A4 GLU 59 HG3 0.09 0.04 0.00 -0.04 2.34 2.43 2ct5A4 PHE 60 H 0.17 0.47 -0.16 -0.55 8.34 8.27 2ct5A4 PHE 60 HA -0.01 -0.05 0.25 -0.75 4.62 4.06 2ct5A4 PHE 60 HB2 -0.01 -0.06 -0.12 -0.04 3.15 2.92 2ct5A4 PHE 60 HB3 0.01 0.15 -0.10 -0.04 3.06 3.09 2ct5A4 PHE 60 HD2 0.04 0.02 -0.02 -0.04 7.28 7.27 2ct5A4 PHE 60 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.43 2ct5A4 PHE 60 HZ 0.05 0.01 -0.03 -0.04 7.32 7.30 2ct5A4 CYS 61 H 0.07 0.19 -0.89 -0.55 8.50 7.32 2ct5A4 CYS 61 HA -0.25 0.06 0.38 -0.75 4.58 4.02 2ct5A4 CYS 61 HB2 -0.00 0.08 0.09 -0.04 2.97 3.10 2ct5A4 CYS 61 HB3 0.01 0.15 0.16 -0.04 2.97 3.25 2ct5A4 GLU 62 H 0.03 0.33 0.03 -0.55 8.60 8.44 2ct5A4 GLU 62 HA 0.01 0.01 0.26 -0.75 4.29 3.82 2ct5A4 GLU 62 HB2 0.08 -0.03 0.05 -0.04 2.09 2.15 2ct5A4 GLU 62 HB3 0.07 0.02 0.14 -0.04 1.99 2.18 2ct5A4 GLU 62 HG2 0.20 -0.09 -0.00 -0.04 2.34 2.41 2ct5A4 GLU 62 HG3 0.21 0.10 -0.04 -0.04 2.34 2.56 2ct5A4 PHE 63 H 0.15 0.35 -0.71 -0.55 8.34 7.58 2ct5A4 PHE 63 HA 0.10 0.00 0.45 -0.75 4.62 4.43 2ct5A4 PHE 63 HB2 0.20 -0.09 -0.07 -0.04 3.15 3.15 2ct5A4 PHE 63 HB3 -0.06 0.12 -0.00 -0.04 3.06 3.07 2ct5A4 PHE 63 HD2 0.06 0.08 -0.07 -0.04 7.28 7.31 2ct5A4 PHE 63 HE2 0.17 -0.13 -0.02 -0.04 7.38 7.36 2ct5A4 PHE 63 HZ 0.08 0.01 -0.01 -0.04 7.32 7.36 2ct5A4 VAL 64 H -0.22 0.59 0.02 -0.55 8.24 8.08 2ct5A4 VAL 64 HA -0.63 -0.03 0.66 -0.75 4.13 3.38 2ct5A4 VAL 64 HB -0.60 0.08 0.27 -0.04 2.12 1.83 2ct5A4 VAL 64 HG13 -0.24 -0.06 0.01 -0.04 0.97 0.63 2ct5A4 VAL 64 HG23 -0.93 -0.00 0.01 -0.04 0.95 -0.01 2ct5A4 LYS 65 H -0.29 0.39 -0.07 -0.55 8.42 7.90 2ct5A4 LYS 65 HA -0.11 0.17 0.75 -0.75 4.32 4.38 2ct5A4 LYS 65 HB2 -0.10 0.03 0.06 -0.04 1.87 1.83 2ct5A4 LYS 65 HB3 -0.06 -0.06 0.16 -0.04 1.79 1.79 2ct5A4 LYS 65 HG2 -0.08 0.13 -0.42 -0.04 1.46 1.05 2ct5A4 LYS 65 HG3 -0.04 0.07 -0.01 -0.04 1.46 1.44 2ct5A4 LYS 65 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 2ct5A4 LYS 65 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.53 2ct5A4 LYS 65 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2ct5A4 LYS 65 HE3 -0.06 0.09 -0.20 -0.04 2.99 2.78 2ct5A4 SER 66 H -0.15 0.13 -0.38 -0.55 8.46 7.52 2ct5A4 SER 66 HA -0.07 0.16 0.66 -0.75 4.49 4.48 2ct5A4 SER 66 HB2 -0.10 -0.02 0.07 -0.04 3.95 3.86 2ct5A4 SER 66 HB3 -0.06 0.03 -0.04 -0.04 3.93 3.82 2ct5A4 ASN 67 H -0.08 0.11 -0.10 -0.55 8.53 7.91 2ct5A4 ASN 67 HA -0.04 0.11 0.60 -0.75 4.76 4.68 2ct5A4 ASN 67 HB2 -0.03 0.10 -0.02 -0.04 2.88 2.89 2ct5A4 ASN 67 HB3 -0.03 -0.08 -0.04 -0.04 2.79 2.60 2ct5A4 ASN 67 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 2ct5A4 ASN 67 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 2ct5A4 SER 68 H -0.03 0.14 0.02 -0.55 8.46 8.04 2ct5A4 SER 68 HA -0.04 0.15 0.66 -0.75 4.49 4.51 2ct5A4 SER 68 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 2ct5A4 SER 68 HB3 -0.04 0.02 0.03 -0.04 3.93 3.90 2ct5A4 GLY 69 H -0.02 0.10 0.16 -0.55 8.43 8.12 2ct5A4 GLY 69 HA2 -0.01 0.26 0.77 -0.51 4.01 4.52 2ct5A4 GLY 69 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 2ct5A4 PRO 70 HA -0.01 0.13 0.43 -0.51 4.44 4.48 2ct5A4 PRO 70 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 2ct5A4 PRO 70 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2ct5A4 PRO 70 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 2ct5A4 PRO 70 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 2ct5A4 PRO 70 HD2 -0.01 0.08 0.20 -0.04 3.68 3.92 2ct5A4 PRO 70 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 2ct5A4 SER 71 H -0.00 0.13 -0.18 -0.55 8.46 7.85 2ct5A4 SER 71 HA -0.00 0.23 0.78 -0.75 4.49 4.74 2ct5A4 SER 71 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 2ct5A4 SER 71 HB3 -0.00 -0.00 -0.11 -0.04 3.93 3.77 2ct5A4 SER 72 H -0.00 0.19 -0.34 -0.55 8.46 7.75 2ct5A4 SER 72 HA -0.00 0.25 0.88 -0.75 4.49 4.86 2ct5A4 SER 72 HB2 -0.00 0.08 0.02 -0.04 3.95 4.01 2ct5A4 SER 72 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 2ct5A4 GLY 73 H -0.01 0.09 -0.02 -0.55 8.43 7.95 2ct5A4 GLY 73 HA2 -0.00 0.05 0.17 -0.51 4.01 3.71 2ct5A4 GLY 73 HA3 -0.00 0.08 0.09 -0.51 4.01 3.67