============================================================================= 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 0.693 -3.242 4.360 -99.200 -91.000 TRP6 11 1.020 1.438 -2.503 6.473 -99.200 -91.000 TYR 13 0.840 -1.033 5.821 -0.185 -99.200 -91.000 PHE 14 1.000 1.791 5.895 5.633 -99.200 -91.000 PHE 16 1.000 4.011 -5.515 7.117 -99.200 -91.000 TRP 27 1.040 14.670 -6.796 11.567 -99.200 -91.000 TRP6 27 1.020 15.450 -5.197 13.116 -99.200 -91.000 TYR 31 0.840 10.249 5.662 4.749 -99.200 -91.000 TYR 41 0.840 2.120 -2.174 12.085 -99.200 -91.000 TYR 50 0.840 -5.033 9.931 13.841 -99.200 -91.000 HIS 51 0.900 1.903 10.586 8.109 -99.200 -91.000 HIS 56 0.900 0.569 13.303 3.140 -99.200 -91.000 PHE 60 1.000 -8.897 8.798 5.600 -99.200 -91.000 PHE 63 1.000 -6.317 2.116 3.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct5A11 GLY 1 HA2 0.25 -0.00 0.15 -0.51 4.01 3.90 2ct5A11 GLY 1 HA3 0.13 -0.09 0.20 -0.51 4.01 3.75 2ct5A11 SER 2 H 0.07 0.09 0.06 -0.55 8.46 8.13 2ct5A11 SER 2 HA 0.05 0.16 0.74 -0.75 4.49 4.69 2ct5A11 SER 2 HB2 0.04 -0.04 0.20 -0.04 3.95 4.11 2ct5A11 SER 2 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 2ct5A11 SER 3 H 0.05 0.42 0.15 -0.55 8.46 8.55 2ct5A11 SER 3 HA 0.04 -0.02 0.41 -0.75 4.49 4.16 2ct5A11 SER 3 HB2 0.05 0.18 -0.13 -0.04 3.95 4.00 2ct5A11 SER 3 HB3 0.06 0.02 -0.20 -0.04 3.93 3.77 2ct5A11 GLY 4 H 0.03 0.05 0.05 -0.55 8.43 8.01 2ct5A11 GLY 4 HA2 0.03 -0.10 0.41 -0.51 4.01 3.84 2ct5A11 GLY 4 HA3 0.04 0.26 0.64 -0.51 4.01 4.44 2ct5A11 SER 5 H 0.02 0.07 0.14 -0.55 8.46 8.14 2ct5A11 SER 5 HA 0.02 0.07 0.39 -0.75 4.49 4.21 2ct5A11 SER 5 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 2ct5A11 SER 5 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 2ct5A11 SER 6 H 0.02 -0.02 -0.01 -0.55 8.46 7.91 2ct5A11 SER 6 HA 0.02 0.06 0.62 -0.75 4.49 4.43 2ct5A11 SER 6 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2ct5A11 SER 6 HB3 0.01 -0.02 0.10 -0.04 3.93 3.97 2ct5A11 GLY 7 H 0.03 0.05 0.15 -0.55 8.43 8.10 2ct5A11 GLY 7 HA2 0.08 0.23 0.62 -0.51 4.01 4.43 2ct5A11 GLY 7 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 2ct5A11 SER 8 H 0.19 0.15 0.17 -0.55 8.46 8.42 2ct5A11 SER 8 HA 0.05 0.27 0.92 -0.75 4.49 4.98 2ct5A11 SER 8 HB2 0.13 0.13 0.02 -0.04 3.95 4.18 2ct5A11 SER 8 HB3 -0.07 -0.04 0.02 -0.04 3.93 3.80 2ct5A11 LYS 9 H 0.17 0.14 0.23 -0.55 8.42 8.40 2ct5A11 LYS 9 HA 0.08 0.25 0.94 -0.75 4.32 4.85 2ct5A11 LYS 9 HB2 0.04 0.07 -0.03 -0.04 1.87 1.90 2ct5A11 LYS 9 HB3 0.26 0.06 0.02 -0.04 1.79 2.08 2ct5A11 LYS 9 HG2 0.04 0.08 0.00 -0.04 1.46 1.54 2ct5A11 LYS 9 HG3 0.00 -0.09 0.12 -0.04 1.46 1.46 2ct5A11 LYS 9 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2ct5A11 LYS 9 HD3 0.03 0.07 0.03 -0.04 1.68 1.78 2ct5A11 LYS 9 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2ct5A11 LYS 9 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2ct5A11 VAL 10 H 0.07 0.04 0.16 -0.55 8.24 7.95 2ct5A11 VAL 10 HA -0.00 0.13 0.45 -0.75 4.13 3.95 2ct5A11 VAL 10 HB -0.79 0.06 0.15 -0.04 2.12 1.49 2ct5A11 VAL 10 HG13 -1.14 0.01 -0.08 -0.04 0.97 -0.29 2ct5A11 VAL 10 HG23 -0.51 0.01 0.04 -0.04 0.95 0.44 2ct5A11 TRP 11 H -0.10 0.00 -0.70 -0.55 7.97 6.62 2ct5A11 TRP 11 HA 0.06 0.35 0.57 -0.75 4.62 4.86 2ct5A11 TRP 11 HB2 -0.03 0.02 -0.12 -0.04 3.23 3.05 2ct5A11 TRP 11 HB3 -0.00 0.05 -0.06 -0.04 3.23 3.19 2ct5A11 TRP 11 HD1 -0.11 0.05 -0.08 -0.04 7.22 7.04 2ct5A11 TRP 11 HE1 -0.30 0.06 -0.01 -0.04 10.20 9.90 2ct5A11 TRP 11 HE3 0.03 0.36 -0.14 -0.04 7.59 7.80 2ct5A11 TRP 11 HZ2 -0.37 0.05 -0.00 -0.04 7.44 7.07 2ct5A11 TRP 11 HZ3 -0.13 0.05 -0.00 -0.04 7.13 7.01 2ct5A11 TRP 11 HH2 -0.47 -0.05 0.02 -0.04 7.19 6.65 2ct5A11 LYS 12 H 0.04 0.25 -0.30 -0.55 8.42 7.86 2ct5A11 LYS 12 HA -0.03 0.07 0.32 -0.75 4.32 3.93 2ct5A11 LYS 12 HB2 -0.33 0.22 0.15 -0.04 1.87 1.87 2ct5A11 LYS 12 HB3 -0.40 -0.02 -0.04 -0.04 1.79 1.29 2ct5A11 LYS 12 HG2 -0.11 -0.00 0.03 -0.04 1.46 1.34 2ct5A11 LYS 12 HG3 -0.07 0.00 0.02 -0.04 1.46 1.38 2ct5A11 LYS 12 HD2 0.07 -0.09 -0.09 -0.04 1.69 1.54 2ct5A11 LYS 12 HD3 0.01 -0.01 0.14 -0.04 1.68 1.79 2ct5A11 LYS 12 HE2 0.05 0.08 0.06 -0.04 2.99 3.15 2ct5A11 LYS 12 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2ct5A11 TYR 13 H -0.04 0.08 -0.43 -0.55 8.29 7.35 2ct5A11 TYR 13 HA -0.24 0.10 0.63 -0.75 4.56 4.29 2ct5A11 TYR 13 HB2 -0.17 0.07 0.04 -0.04 3.06 2.96 2ct5A11 TYR 13 HB3 -0.70 -0.08 -0.00 -0.04 2.98 2.15 2ct5A11 TYR 13 HD2 -0.07 -0.01 -0.02 -0.04 7.15 7.02 2ct5A11 TYR 13 HE2 0.04 0.00 -0.08 -0.04 6.85 6.77 2ct5A11 PHE 14 H 0.36 0.24 -0.05 -0.55 8.34 8.34 2ct5A11 PHE 14 HA -0.15 0.24 1.09 -0.75 4.62 5.05 2ct5A11 PHE 14 HB2 0.08 0.04 0.07 -0.04 3.15 3.30 2ct5A11 PHE 14 HB3 -0.01 -0.06 0.02 -0.04 3.06 2.97 2ct5A11 PHE 14 HD2 -0.08 0.13 -0.17 -0.04 7.28 7.12 2ct5A11 PHE 14 HE2 -0.39 -0.03 -0.11 -0.04 7.38 6.81 2ct5A11 PHE 14 HZ 0.10 -0.04 -0.08 -0.04 7.32 7.26 2ct5A11 GLY 15 H -0.06 0.08 0.26 -0.55 8.43 8.17 2ct5A11 GLY 15 HA2 0.13 0.14 0.38 -0.51 4.01 4.14 2ct5A11 GLY 15 HA3 0.11 -0.01 0.38 -0.51 4.01 3.98 2ct5A11 PHE 16 H 0.06 0.19 0.18 -0.55 8.34 8.22 2ct5A11 PHE 16 HA -0.27 0.13 0.59 -0.75 4.62 4.32 2ct5A11 PHE 16 HB2 -1.05 0.10 -0.18 -0.04 3.15 1.98 2ct5A11 PHE 16 HB3 -0.59 0.01 -0.10 -0.04 3.06 2.35 2ct5A11 PHE 16 HD2 -0.88 0.02 -0.10 -0.04 7.28 6.28 2ct5A11 PHE 16 HE2 -0.32 -0.02 -0.03 -0.04 7.38 6.98 2ct5A11 PHE 16 HZ -0.15 0.07 0.04 -0.04 7.32 7.24 2ct5A11 ASP 17 H -2.04 0.17 0.02 -0.55 8.40 6.00 2ct5A11 ASP 17 HA -0.35 0.08 0.67 -0.75 4.63 4.28 2ct5A11 ASP 17 HB2 -0.67 0.00 0.19 -0.04 2.71 2.19 2ct5A11 ASP 17 HB3 -0.20 -0.06 0.04 -0.04 2.70 2.44 2ct5A11 THR 18 H -0.25 0.42 0.03 -0.55 8.28 7.94 2ct5A11 THR 18 HA -0.14 0.06 0.64 -0.75 4.39 4.20 2ct5A11 THR 18 HB 0.02 0.05 -0.25 -0.04 4.32 4.09 2ct5A11 THR 18 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.07 2ct5A11 ASN 19 H -0.03 0.13 0.10 -0.55 8.53 8.18 2ct5A11 ASN 19 HA -0.02 0.00 0.56 -0.75 4.76 4.55 2ct5A11 ASN 19 HB2 -0.00 -0.03 0.13 -0.04 2.88 2.94 2ct5A11 ASN 19 HB3 -0.00 0.01 0.23 -0.04 2.79 2.99 2ct5A11 ASN 19 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 2ct5A11 ASN 19 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.68 2ct5A11 ALA 20 H -0.03 0.43 0.37 -0.55 8.40 8.63 2ct5A11 ALA 20 HA -0.01 -0.01 0.80 -0.75 4.34 4.36 2ct5A11 ALA 20 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 2ct5A11 GLU 21 H -0.01 0.03 0.10 -0.55 8.60 8.18 2ct5A11 GLU 21 HA -0.01 -0.04 0.34 -0.75 4.29 3.82 2ct5A11 GLU 21 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.10 2ct5A11 GLU 21 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 2ct5A11 GLU 21 HG2 -0.01 0.05 -0.32 -0.04 2.34 2.03 2ct5A11 GLU 21 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 2ct5A11 GLY 22 H -0.02 -0.03 0.16 -0.55 8.43 7.99 2ct5A11 GLY 22 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.77 2ct5A11 GLY 22 HA3 -0.01 -0.00 0.41 -0.51 4.01 3.90 2ct5A11 CYS 23 H -0.01 -0.00 0.16 -0.55 8.50 8.10 2ct5A11 CYS 23 HA -0.01 -0.04 0.35 -0.75 4.58 4.12 2ct5A11 CYS 23 HB2 0.01 0.04 0.07 -0.04 2.97 3.06 2ct5A11 CYS 23 HB3 0.03 -0.05 0.14 -0.04 2.97 3.05 2ct5A11 ILE 24 H 0.00 0.01 0.21 -0.55 8.25 7.92 2ct5A11 ILE 24 HA -0.02 -0.02 0.45 -0.75 4.18 3.83 2ct5A11 ILE 24 HB -0.01 0.36 0.29 -0.04 1.89 2.48 2ct5A11 ILE 24 HG12 0.03 -0.11 0.04 -0.04 1.49 1.40 2ct5A11 ILE 24 HG13 0.02 -0.18 -0.31 -0.04 1.21 0.70 2ct5A11 ILE 24 HG23 -0.03 -0.03 0.12 -0.04 0.93 0.94 2ct5A11 ILE 24 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 2ct5A11 LEU 25 H -0.08 0.05 0.13 -0.55 8.37 7.93 2ct5A11 LEU 25 HA -0.07 0.19 0.79 -0.75 4.35 4.50 2ct5A11 LEU 25 HB2 -0.05 0.53 -0.19 -0.04 1.64 1.89 2ct5A11 LEU 25 HB3 -0.07 -0.06 -0.08 -0.04 1.64 1.39 2ct5A11 LEU 25 HG -0.06 -0.10 0.03 -0.04 1.64 1.47 2ct5A11 LEU 25 HD13 -0.02 -0.04 0.12 -0.04 0.93 0.94 2ct5A11 LEU 25 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.75 2ct5A11 GLN 26 H -0.07 0.16 0.11 -0.55 8.47 8.12 2ct5A11 GLN 26 HA -0.18 0.04 0.30 -0.75 4.36 3.76 2ct5A11 GLN 26 HB2 -0.37 0.23 0.09 -0.04 2.15 2.06 2ct5A11 GLN 26 HB3 -0.60 0.02 0.16 -0.04 2.02 1.55 2ct5A11 GLN 26 HG2 -0.13 -0.07 -0.20 -0.04 2.40 1.96 2ct5A11 GLN 26 HG3 -0.17 0.03 -0.11 -0.04 2.39 2.10 2ct5A11 GLN 26 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.87 2ct5A11 GLN 26 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2ct5A11 TRP 27 H 0.04 0.03 -0.15 -0.55 7.97 7.34 2ct5A11 TRP 27 HA -0.16 -0.04 0.21 -0.75 4.62 3.88 2ct5A11 TRP 27 HB2 -0.07 0.04 0.17 -0.04 3.23 3.33 2ct5A11 TRP 27 HB3 -0.09 -0.04 0.02 -0.04 3.23 3.08 2ct5A11 TRP 27 HD1 -0.05 -0.07 -0.19 -0.04 7.22 6.87 2ct5A11 TRP 27 HE1 -0.03 -0.02 -0.09 -0.04 10.20 10.02 2ct5A11 TRP 27 HE3 -0.03 0.01 0.06 -0.04 7.59 7.59 2ct5A11 TRP 27 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.31 2ct5A11 TRP 27 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.03 2ct5A11 TRP 27 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.09 2ct5A11 LYS 28 H -0.19 -0.00 -0.74 -0.55 8.42 6.94 2ct5A11 LYS 28 HA -0.28 0.08 0.33 -0.75 4.32 3.69 2ct5A11 LYS 28 HB2 -0.07 -0.07 0.14 -0.04 1.87 1.83 2ct5A11 LYS 28 HB3 -0.18 0.12 0.13 -0.04 1.79 1.83 2ct5A11 LYS 28 HG2 -0.06 -0.19 0.10 -0.04 1.46 1.27 2ct5A11 LYS 28 HG3 -0.10 -0.09 -0.15 -0.04 1.46 1.08 2ct5A11 LYS 28 HD2 0.00 -0.02 -0.25 -0.04 1.69 1.38 2ct5A11 LYS 28 HD3 0.03 0.14 -0.74 -0.04 1.68 1.08 2ct5A11 LYS 28 HE2 0.25 0.14 0.06 -0.04 2.99 3.41 2ct5A11 LYS 28 HE3 0.09 -0.04 0.05 -0.04 2.99 3.05 2ct5A11 LYS 29 H -0.03 0.07 0.12 -0.55 8.42 8.02 2ct5A11 LYS 29 HA 0.09 0.18 0.71 -0.75 4.32 4.54 2ct5A11 LYS 29 HB2 0.04 0.00 0.05 -0.04 1.87 1.92 2ct5A11 LYS 29 HB3 0.06 -0.00 -0.08 -0.04 1.79 1.74 2ct5A11 LYS 29 HG2 0.12 -0.02 0.09 -0.04 1.46 1.62 2ct5A11 LYS 29 HG3 0.11 0.01 0.04 -0.04 1.46 1.58 2ct5A11 LYS 29 HD2 0.07 -0.00 -0.08 -0.04 1.69 1.63 2ct5A11 LYS 29 HD3 0.09 -0.03 -0.07 -0.04 1.68 1.63 2ct5A11 LYS 29 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 2ct5A11 LYS 29 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 2ct5A11 ILE 30 H 0.14 0.11 0.10 -0.55 8.25 8.06 2ct5A11 ILE 30 HA 0.21 0.07 0.60 -0.75 4.18 4.30 2ct5A11 ILE 30 HB 0.17 0.25 0.04 -0.04 1.89 2.31 2ct5A11 ILE 30 HG12 0.11 -0.09 -0.00 -0.04 1.49 1.47 2ct5A11 ILE 30 HG13 0.09 -0.08 -0.07 -0.04 1.21 1.10 2ct5A11 ILE 30 HG23 0.24 -0.04 -0.07 -0.04 0.93 1.02 2ct5A11 ILE 30 HD13 0.13 0.00 -0.22 -0.04 0.88 0.75 2ct5A11 TYR 31 H 0.17 0.15 0.29 -0.55 8.29 8.35 2ct5A11 TYR 31 HA 0.11 -0.09 0.81 -0.75 4.56 4.63 2ct5A11 TYR 31 HB2 0.05 0.30 0.10 -0.04 3.06 3.47 2ct5A11 TYR 31 HB3 0.05 0.02 -0.29 -0.04 2.98 2.72 2ct5A11 TYR 31 HD2 0.03 0.10 -0.20 -0.04 7.15 7.05 2ct5A11 TYR 31 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2ct5A11 CYS 32 H 0.12 0.70 0.10 -0.55 8.50 8.88 2ct5A11 CYS 32 HA -0.52 0.26 0.84 -0.75 4.58 4.42 2ct5A11 CYS 32 HB2 -0.28 0.06 -0.05 -0.04 2.97 2.67 2ct5A11 CYS 32 HB3 -0.01 -0.08 0.14 -0.04 2.97 2.98 2ct5A11 ARG 33 H -0.58 0.44 0.11 -0.55 8.46 7.87 2ct5A11 ARG 33 HA 0.24 0.04 0.32 -0.75 4.34 4.19 2ct5A11 ARG 33 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 2ct5A11 ARG 33 HB3 -0.19 0.01 0.13 -0.04 1.80 1.72 2ct5A11 ARG 33 HG2 -0.29 0.25 0.20 -0.04 1.67 1.79 2ct5A11 ARG 33 HG3 -0.15 -0.10 0.03 -0.04 1.67 1.41 2ct5A11 ARG 33 HD2 -0.07 -0.02 0.03 -0.04 3.22 3.12 2ct5A11 ARG 33 HD3 -0.09 0.08 0.04 -0.04 3.22 3.21 2ct5A11 ILE 34 H -0.18 0.09 -0.40 -0.55 8.25 7.21 2ct5A11 ILE 34 HA -0.05 0.07 0.36 -0.75 4.18 3.81 2ct5A11 ILE 34 HB -0.18 -0.10 0.07 -0.04 1.89 1.63 2ct5A11 ILE 34 HG12 -0.13 0.04 0.05 -0.04 1.49 1.40 2ct5A11 ILE 34 HG13 -0.21 0.01 0.08 -0.04 1.21 1.05 2ct5A11 ILE 34 HG23 -0.21 0.01 -0.10 -0.04 0.93 0.59 2ct5A11 ILE 34 HD13 -0.41 -0.00 0.00 -0.04 0.88 0.42 2ct5A11 CYS 35 H 0.10 0.11 -0.10 -0.55 8.50 8.06 2ct5A11 CYS 35 HA 0.11 0.23 0.82 -0.75 4.58 4.99 2ct5A11 CYS 35 HB2 0.14 0.04 0.15 -0.04 2.97 3.25 2ct5A11 CYS 35 HB3 0.28 -0.02 0.01 -0.04 2.97 3.19 2ct5A11 MET 36 H 0.10 0.34 -0.58 -0.55 8.47 7.77 2ct5A11 MET 36 HA 0.19 -0.04 0.20 -0.75 4.52 4.11 2ct5A11 MET 36 HB2 0.07 0.09 -0.19 -0.04 2.15 2.08 2ct5A11 MET 36 HB3 0.07 -0.06 0.16 -0.04 2.03 2.16 2ct5A11 MET 36 HG2 0.09 0.06 0.06 -0.04 2.63 2.80 2ct5A11 MET 36 HG3 0.06 0.04 -0.10 -0.04 2.56 2.52 2ct5A11 MET 36 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 2ct5A11 ALA 37 H 0.16 0.22 -0.37 -0.55 8.40 7.86 2ct5A11 ALA 37 HA 0.13 0.22 0.77 -0.75 4.34 4.71 2ct5A11 ALA 37 HB3 0.24 0.01 -0.01 -0.04 1.41 1.61 2ct5A11 GLN 38 H 0.12 0.21 0.14 -0.55 8.47 8.40 2ct5A11 GLN 38 HA 0.18 0.12 0.97 -0.75 4.36 4.87 2ct5A11 GLN 38 HB2 0.08 0.04 -0.03 -0.04 2.15 2.19 2ct5A11 GLN 38 HB3 0.08 -0.01 0.14 -0.04 2.02 2.19 2ct5A11 GLN 38 HG2 0.09 -0.04 -0.38 -0.04 2.40 2.03 2ct5A11 GLN 38 HG3 0.09 0.07 -0.07 -0.04 2.39 2.45 2ct5A11 GLN 38 HE21 0.06 -0.03 -0.12 -0.04 6.97 6.84 2ct5A11 GLN 38 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.65 2ct5A11 ILE 39 H 0.16 0.40 0.26 -0.55 8.25 8.52 2ct5A11 ILE 39 HA 0.09 0.12 0.93 -0.75 4.18 4.56 2ct5A11 ILE 39 HB 0.04 -0.03 -0.12 -0.04 1.89 1.74 2ct5A11 ILE 39 HG12 -0.13 0.03 -0.14 -0.04 1.49 1.21 2ct5A11 ILE 39 HG13 0.11 0.14 -0.36 -0.04 1.21 1.06 2ct5A11 ILE 39 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 2ct5A11 ILE 39 HD13 -0.15 -0.03 -0.36 -0.04 0.88 0.30 2ct5A11 ALA 40 H 0.07 0.09 0.08 -0.55 8.40 8.09 2ct5A11 ALA 40 HA 0.12 0.12 0.50 -0.75 4.34 4.33 2ct5A11 ALA 40 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 2ct5A11 TYR 41 H 0.19 0.21 0.17 -0.55 8.29 8.31 2ct5A11 TYR 41 HA 0.07 0.09 0.92 -0.75 4.56 4.88 2ct5A11 TYR 41 HB2 0.16 0.05 -0.05 -0.04 3.06 3.19 2ct5A11 TYR 41 HB3 0.12 0.03 0.12 -0.04 2.98 3.21 2ct5A11 TYR 41 HD2 0.15 -0.01 0.03 -0.04 7.15 7.29 2ct5A11 TYR 41 HE2 0.25 -0.08 0.05 -0.04 6.85 7.03 2ct5A11 SER 42 H -0.20 0.10 0.02 -0.55 8.46 7.83 2ct5A11 SER 42 HA -0.23 0.12 0.64 -0.75 4.49 4.27 2ct5A11 SER 42 HB2 -0.05 0.10 -0.27 -0.04 3.95 3.68 2ct5A11 SER 42 HB3 -0.08 -0.07 0.04 -0.04 3.93 3.78 2ct5A11 GLY 43 H -0.27 0.19 0.12 -0.55 8.43 7.92 2ct5A11 GLY 43 HA2 -0.09 0.11 0.33 -0.51 4.01 3.85 2ct5A11 GLY 43 HA3 -0.09 0.13 0.66 -0.51 4.01 4.20 2ct5A11 ASN 44 H -0.02 0.19 0.12 -0.55 8.53 8.28 2ct5A11 ASN 44 HA 0.12 0.17 0.64 -0.75 4.76 4.94 2ct5A11 ASN 44 HB2 0.04 0.01 0.20 -0.04 2.88 3.09 2ct5A11 ASN 44 HB3 0.07 0.08 0.06 -0.04 2.79 2.97 2ct5A11 ASN 44 HD21 0.09 0.07 -0.01 -0.04 7.03 7.13 2ct5A11 ASN 44 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 2ct5A11 THR 45 H 0.28 0.38 0.09 -0.55 8.28 8.48 2ct5A11 THR 45 HA 0.15 -0.02 0.25 -0.75 4.39 4.02 2ct5A11 THR 45 HB -0.43 -0.07 0.16 -0.04 4.32 3.94 2ct5A11 THR 45 HG23 -0.68 0.02 -0.00 -0.04 1.22 0.52 2ct5A11 SER 46 H -0.02 0.06 -0.70 -0.55 8.46 7.26 2ct5A11 SER 46 HA 0.01 0.19 0.47 -0.75 4.49 4.41 2ct5A11 SER 46 HB2 -0.04 0.06 0.14 -0.04 3.95 4.08 2ct5A11 SER 46 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 2ct5A11 ASN 47 H -0.03 0.16 -0.01 -0.55 8.53 8.10 2ct5A11 ASN 47 HA -0.03 0.10 0.35 -0.75 4.76 4.43 2ct5A11 ASN 47 HB2 -0.05 0.01 0.05 -0.04 2.88 2.84 2ct5A11 ASN 47 HB3 -0.02 0.12 -0.07 -0.04 2.79 2.78 2ct5A11 ASN 47 HD21 -0.11 -0.01 -0.05 -0.04 7.03 6.82 2ct5A11 ASN 47 HD22 -0.13 0.03 -0.04 -0.04 7.74 7.56 2ct5A11 LEU 48 H -0.09 -0.02 -0.45 -0.55 8.37 7.26 2ct5A11 LEU 48 HA -0.65 0.07 0.22 -0.75 4.35 3.25 2ct5A11 LEU 48 HB2 -0.32 0.02 -0.02 -0.04 1.64 1.28 2ct5A11 LEU 48 HB3 -0.61 0.07 -0.03 -0.04 1.64 1.03 2ct5A11 LEU 48 HG -0.47 0.02 -0.02 -0.04 1.64 1.13 2ct5A11 LEU 48 HD13 -0.58 0.04 -0.05 -0.04 0.93 0.30 2ct5A11 LEU 48 HD23 0.11 -0.03 -0.03 -0.04 0.89 0.90 2ct5A11 SER 49 H -0.26 0.36 -0.14 -0.55 8.46 7.87 2ct5A11 SER 49 HA -0.15 -0.00 0.39 -0.75 4.49 3.98 2ct5A11 SER 49 HB2 -0.38 0.00 0.13 -0.04 3.95 3.66 2ct5A11 SER 49 HB3 -0.02 0.14 0.14 -0.04 3.93 4.16 2ct5A11 TYR 50 H 0.06 0.37 -0.26 -0.55 8.29 7.91 2ct5A11 TYR 50 HA -0.14 -0.01 0.29 -0.75 4.56 3.95 2ct5A11 TYR 50 HB2 -0.06 0.09 0.10 -0.04 3.06 3.14 2ct5A11 TYR 50 HB3 -0.05 0.10 0.10 -0.04 2.98 3.09 2ct5A11 TYR 50 HD2 -0.05 0.01 -0.22 -0.04 7.15 6.85 2ct5A11 TYR 50 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.70 2ct5A11 HIS 51 H 0.14 0.68 -0.32 -0.55 8.41 8.38 2ct5A11 HIS 51 HA 0.13 0.00 0.34 -0.75 4.63 4.35 2ct5A11 HIS 51 HB2 0.05 -0.03 0.04 -0.04 3.26 3.28 2ct5A11 HIS 51 HB3 0.03 0.27 0.12 -0.04 3.20 3.57 2ct5A11 HIS 51 HD2 0.47 -0.01 -0.26 -0.04 6.97 7.12 2ct5A11 HIS 51 HE1 0.16 0.00 -0.07 -0.04 7.75 7.80 2ct5A11 LEU 52 H 0.16 0.50 -0.19 -0.55 8.37 8.30 2ct5A11 LEU 52 HA 0.22 -0.14 0.59 -0.75 4.35 4.28 2ct5A11 LEU 52 HB2 0.18 0.10 0.25 -0.04 1.64 2.13 2ct5A11 LEU 52 HB3 0.13 -0.05 0.08 -0.04 1.64 1.76 2ct5A11 LEU 52 HG 0.38 0.11 0.07 -0.04 1.64 2.16 2ct5A11 LEU 52 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2ct5A11 LEU 52 HD23 -0.04 -0.04 -0.04 -0.04 0.89 0.73 2ct5A11 GLU 53 H -0.26 0.44 0.04 -0.55 8.60 8.28 2ct5A11 GLU 53 HA -0.43 0.02 0.24 -0.75 4.29 3.37 2ct5A11 GLU 53 HB2 -2.44 -0.04 0.06 -0.04 2.09 -0.38 2ct5A11 GLU 53 HB3 -0.83 0.04 -0.01 -0.04 1.99 1.14 2ct5A11 GLU 53 HG2 -0.66 -0.01 0.11 -0.04 2.34 1.74 2ct5A11 GLU 53 HG3 -1.00 -0.01 0.01 -0.04 2.34 1.30 2ct5A11 LYS 54 H -0.24 0.11 -1.09 -0.55 8.42 6.65 2ct5A11 LYS 54 HA -0.23 0.09 0.73 -0.75 4.32 4.16 2ct5A11 LYS 54 HB2 -0.23 -0.07 -0.03 -0.04 1.87 1.49 2ct5A11 LYS 54 HB3 -0.08 0.06 0.07 -0.04 1.79 1.80 2ct5A11 LYS 54 HG2 0.05 -0.08 -0.08 -0.04 1.46 1.31 2ct5A11 LYS 54 HG3 -0.09 0.03 -0.26 -0.04 1.46 1.10 2ct5A11 LYS 54 HD2 -0.05 0.01 0.05 -0.04 1.69 1.66 2ct5A11 LYS 54 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2ct5A11 LYS 54 HE2 0.14 -0.03 -0.03 -0.04 2.99 3.02 2ct5A11 LYS 54 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2ct5A11 ASN 55 H -0.21 0.36 0.03 -0.55 8.53 8.16 2ct5A11 ASN 55 HA -0.25 0.14 0.94 -0.75 4.76 4.84 2ct5A11 ASN 55 HB2 -0.49 0.02 0.24 -0.04 2.88 2.61 2ct5A11 ASN 55 HB3 -0.56 -0.09 0.05 -0.04 2.79 2.16 2ct5A11 ASN 55 HD21 -0.14 -0.05 -0.06 -0.04 7.03 6.74 2ct5A11 ASN 55 HD22 -0.19 0.06 -0.00 -0.04 7.74 7.57 2ct5A11 HIS 56 H -0.06 0.12 0.37 -0.55 8.41 8.30 2ct5A11 HIS 56 HA -0.03 0.20 0.96 -0.75 4.63 5.00 2ct5A11 HIS 56 HB2 -0.03 -0.09 0.23 -0.04 3.26 3.33 2ct5A11 HIS 56 HB3 -0.03 -0.13 0.10 -0.04 3.20 3.09 2ct5A11 HIS 56 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 2ct5A11 HIS 56 HE1 0.16 -0.05 -0.03 -0.04 7.75 7.79 2ct5A11 PRO 57 HA 0.05 0.14 0.32 -0.51 4.44 4.44 2ct5A11 PRO 57 HB2 0.04 0.01 -0.05 -0.04 2.28 2.23 2ct5A11 PRO 57 HB3 -0.02 0.13 0.03 -0.04 2.02 2.12 2ct5A11 PRO 57 HG2 0.02 -0.08 0.08 -0.04 2.03 2.01 2ct5A11 PRO 57 HG3 -0.02 0.10 0.05 -0.04 2.03 2.12 2ct5A11 PRO 57 HD2 0.01 0.01 0.30 -0.04 3.68 3.95 2ct5A11 PRO 57 HD3 -0.06 0.43 -0.03 -0.04 3.65 3.95 2ct5A11 GLU 58 H 0.07 0.15 -0.13 -0.55 8.60 8.15 2ct5A11 GLU 58 HA 0.06 0.15 0.44 -0.75 4.29 4.18 2ct5A11 GLU 58 HB2 0.05 -0.08 0.12 -0.04 2.09 2.15 2ct5A11 GLU 58 HB3 0.04 0.05 -0.02 -0.04 1.99 2.01 2ct5A11 GLU 58 HG2 0.03 0.04 0.00 -0.04 2.34 2.38 2ct5A11 GLU 58 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 2ct5A11 GLU 59 H 0.04 0.10 -0.09 -0.55 8.60 8.11 2ct5A11 GLU 59 HA -0.02 0.06 0.29 -0.75 4.29 3.86 2ct5A11 GLU 59 HB2 -0.13 0.01 0.07 -0.04 2.09 2.00 2ct5A11 GLU 59 HB3 -0.60 0.03 -0.07 -0.04 1.99 1.31 2ct5A11 GLU 59 HG2 -0.31 0.02 0.02 -0.04 2.34 2.03 2ct5A11 GLU 59 HG3 -0.09 0.04 0.02 -0.04 2.34 2.26 2ct5A11 PHE 60 H 0.14 0.31 -0.54 -0.55 8.34 7.70 2ct5A11 PHE 60 HA -0.02 -0.04 0.30 -0.75 4.62 4.11 2ct5A11 PHE 60 HB2 -0.02 -0.09 -0.12 -0.04 3.15 2.88 2ct5A11 PHE 60 HB3 -0.01 0.19 -0.03 -0.04 3.06 3.17 2ct5A11 PHE 60 HD2 -0.01 0.02 0.01 -0.04 7.28 7.26 2ct5A11 PHE 60 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2ct5A11 PHE 60 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 2ct5A11 CYS 61 H 0.07 0.42 -0.30 -0.55 8.50 8.14 2ct5A11 CYS 61 HA -0.34 0.05 0.39 -0.75 4.58 3.94 2ct5A11 CYS 61 HB2 0.01 0.04 0.15 -0.04 2.97 3.13 2ct5A11 CYS 61 HB3 -0.01 0.07 0.15 -0.04 2.97 3.14 2ct5A11 GLU 62 H 0.00 0.34 -0.13 -0.55 8.60 8.27 2ct5A11 GLU 62 HA 0.01 -0.02 0.25 -0.75 4.29 3.78 2ct5A11 GLU 62 HB2 0.13 0.19 0.12 -0.04 2.09 2.48 2ct5A11 GLU 62 HB3 0.14 -0.04 -0.04 -0.04 1.99 2.01 2ct5A11 GLU 62 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 2ct5A11 GLU 62 HG3 0.05 0.01 -0.03 -0.04 2.34 2.32 2ct5A11 PHE 63 H 0.10 0.35 -0.62 -0.55 8.34 7.61 2ct5A11 PHE 63 HA 0.00 0.03 0.62 -0.75 4.62 4.52 2ct5A11 PHE 63 HB2 0.16 -0.08 -0.02 -0.04 3.15 3.17 2ct5A11 PHE 63 HB3 -0.05 0.17 0.10 -0.04 3.06 3.24 2ct5A11 PHE 63 HD2 -0.03 0.05 -0.19 -0.04 7.28 7.07 2ct5A11 PHE 63 HE2 -0.07 -0.20 0.06 -0.04 7.38 7.13 2ct5A11 PHE 63 HZ -0.09 0.02 0.04 -0.04 7.32 7.25 2ct5A11 VAL 64 H -0.21 0.42 0.01 -0.55 8.24 7.92 2ct5A11 VAL 64 HA -0.27 0.04 0.61 -0.75 4.13 3.76 2ct5A11 VAL 64 HB -0.51 -0.02 0.24 -0.04 2.12 1.79 2ct5A11 VAL 64 HG13 -0.16 -0.03 0.02 -0.04 0.97 0.77 2ct5A11 VAL 64 HG23 -1.34 -0.06 -0.07 -0.04 0.95 -0.56 2ct5A11 LYS 65 H -0.27 0.47 -0.26 -0.55 8.42 7.80 2ct5A11 LYS 65 HA -0.11 0.16 0.84 -0.75 4.32 4.46 2ct5A11 LYS 65 HB2 -0.12 0.04 -0.05 -0.04 1.87 1.70 2ct5A11 LYS 65 HB3 -0.08 -0.19 0.12 -0.04 1.79 1.61 2ct5A11 LYS 65 HG2 -0.11 0.13 -0.60 -0.04 1.46 0.84 2ct5A11 LYS 65 HG3 -0.06 -0.04 -0.08 -0.04 1.46 1.25 2ct5A11 LYS 65 HD2 -0.09 0.22 -0.22 -0.04 1.69 1.56 2ct5A11 LYS 65 HD3 -0.06 -0.08 -0.32 -0.04 1.68 1.19 2ct5A11 LYS 65 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2ct5A11 LYS 65 HE3 -0.05 -0.07 0.04 -0.04 2.99 2.86 2ct5A11 SER 66 H -0.07 0.12 0.13 -0.55 8.46 8.08 2ct5A11 SER 66 HA -0.06 0.01 0.35 -0.75 4.49 4.04 2ct5A11 SER 66 HB2 -0.06 -0.03 0.18 -0.04 3.95 4.00 2ct5A11 SER 66 HB3 -0.07 -0.04 0.00 -0.04 3.93 3.77 2ct5A11 ASN 67 H -0.06 0.01 -0.28 -0.55 8.53 7.65 2ct5A11 ASN 67 HA -0.05 0.21 0.85 -0.75 4.76 5.01 2ct5A11 ASN 67 HB2 -0.04 -0.05 -0.05 -0.04 2.88 2.70 2ct5A11 ASN 67 HB3 -0.07 0.08 -0.12 -0.04 2.79 2.64 2ct5A11 ASN 67 HD21 -0.08 -0.05 -0.24 -0.04 7.03 6.61 2ct5A11 ASN 67 HD22 -0.08 0.17 -0.15 -0.04 7.74 7.64 2ct5A11 SER 68 H -0.02 0.18 0.03 -0.55 8.46 8.10 2ct5A11 SER 68 HA -0.02 0.17 0.94 -0.75 4.49 4.83 2ct5A11 SER 68 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.98 2ct5A11 SER 68 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 2ct5A11 GLY 69 H -0.02 0.24 -0.02 -0.55 8.43 8.09 2ct5A11 GLY 69 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 2ct5A11 GLY 69 HA3 -0.00 0.18 0.73 -0.51 4.01 4.41 2ct5A11 PRO 70 HA -0.00 0.07 0.41 -0.51 4.44 4.41 2ct5A11 PRO 70 HB2 0.01 0.06 0.08 -0.04 2.28 2.38 2ct5A11 PRO 70 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2ct5A11 PRO 70 HG2 0.01 0.04 -0.05 -0.04 2.03 1.99 2ct5A11 PRO 70 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2ct5A11 PRO 70 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 2ct5A11 PRO 70 HD3 -0.00 0.10 0.16 -0.04 3.65 3.86 2ct5A11 SER 71 H 0.01 0.17 0.18 -0.55 8.46 8.27 2ct5A11 SER 71 HA 0.03 0.18 0.79 -0.75 4.49 4.74 2ct5A11 SER 71 HB2 -0.00 0.12 -0.13 -0.04 3.95 3.90 2ct5A11 SER 71 HB3 0.01 -0.05 -0.02 -0.04 3.93 3.84 2ct5A11 SER 72 H 0.07 0.22 0.12 -0.55 8.46 8.32 2ct5A11 SER 72 HA 0.02 0.15 0.95 -0.75 4.49 4.86 2ct5A11 SER 72 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 2ct5A11 SER 72 HB3 0.02 0.01 -0.05 -0.04 3.93 3.87 2ct5A11 GLY 73 H 0.02 0.18 0.05 -0.55 8.43 8.13 2ct5A11 GLY 73 HA2 0.02 0.28 0.71 -0.51 4.01 4.51 2ct5A11 GLY 73 HA3 0.03 0.05 0.12 -0.51 4.01 3.71