============================================================================= 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 1.089 -2.670 4.873 -99.200 -91.000 TRP6 11 1.020 2.813 -2.405 6.462 -99.200 -91.000 TYR 13 0.840 -1.324 5.354 -0.233 -99.200 -91.000 PHE 14 1.000 1.363 5.536 5.873 -99.200 -91.000 PHE 16 1.000 9.020 -2.313 6.249 -99.200 -91.000 TRP 27 1.040 14.455 -4.412 15.521 -99.200 -91.000 TRP6 27 1.020 13.723 -4.818 17.726 -99.200 -91.000 TYR 31 0.840 10.670 5.467 5.288 -99.200 -91.000 TYR 41 0.840 1.675 -1.946 12.147 -99.200 -91.000 TYR 50 0.840 -4.414 10.696 12.983 -99.200 -91.000 HIS 51 0.900 1.047 10.501 7.778 -99.200 -91.000 HIS 56 0.900 0.931 13.003 2.591 -99.200 -91.000 PHE 60 1.000 -8.754 9.079 5.060 -99.200 -91.000 PHE 63 1.000 -6.301 2.781 2.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct5A1 GLY 1 HA2 -0.03 -0.02 0.07 -0.51 4.01 3.53 2ct5A1 GLY 1 HA3 -0.03 -0.02 0.17 -0.51 4.01 3.62 2ct5A1 SER 2 H -0.04 0.06 0.03 -0.55 8.46 7.96 2ct5A1 SER 2 HA -0.10 0.20 0.90 -0.75 4.49 4.74 2ct5A1 SER 2 HB2 -0.07 0.08 -0.08 -0.04 3.95 3.84 2ct5A1 SER 2 HB3 -0.05 -0.05 0.07 -0.04 3.93 3.85 2ct5A1 SER 3 H -0.04 0.08 0.09 -0.55 8.46 8.05 2ct5A1 SER 3 HA -0.03 0.09 0.59 -0.75 4.49 4.38 2ct5A1 SER 3 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 2ct5A1 SER 3 HB3 -0.02 0.01 0.23 -0.04 3.93 4.12 2ct5A1 GLY 4 H -0.03 0.29 0.15 -0.55 8.43 8.30 2ct5A1 GLY 4 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 2ct5A1 GLY 4 HA3 -0.01 0.21 0.90 -0.51 4.01 4.60 2ct5A1 SER 5 H -0.02 0.13 0.12 -0.55 8.46 8.14 2ct5A1 SER 5 HA -0.01 0.15 0.77 -0.75 4.49 4.66 2ct5A1 SER 5 HB2 -0.03 0.04 0.12 -0.04 3.95 4.04 2ct5A1 SER 5 HB3 -0.01 -0.21 -0.01 -0.04 3.93 3.66 2ct5A1 SER 6 H 0.03 0.16 0.12 -0.55 8.46 8.22 2ct5A1 SER 6 HA 0.02 0.12 0.38 -0.75 4.49 4.25 2ct5A1 SER 6 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2ct5A1 SER 6 HB3 0.05 -0.13 0.14 -0.04 3.93 3.95 2ct5A1 GLY 7 H 0.06 -0.02 -0.07 -0.55 8.43 7.86 2ct5A1 GLY 7 HA2 0.04 0.17 0.29 -0.51 4.01 4.01 2ct5A1 GLY 7 HA3 0.05 0.08 0.35 -0.51 4.01 3.98 2ct5A1 SER 8 H 0.07 0.11 -0.00 -0.55 8.46 8.09 2ct5A1 SER 8 HA 0.30 -0.06 0.40 -0.75 4.49 4.37 2ct5A1 SER 8 HB2 0.27 -0.01 -0.01 -0.04 3.95 4.16 2ct5A1 SER 8 HB3 0.05 0.03 0.12 -0.04 3.93 4.08 2ct5A1 LYS 9 H 0.33 -0.02 0.32 -0.55 8.42 8.50 2ct5A1 LYS 9 HA 0.20 0.23 0.99 -0.75 4.32 4.99 2ct5A1 LYS 9 HB2 0.21 0.02 0.17 -0.04 1.87 2.24 2ct5A1 LYS 9 HB3 0.32 0.02 0.05 -0.04 1.79 2.14 2ct5A1 LYS 9 HG2 0.10 -0.00 0.03 -0.04 1.46 1.55 2ct5A1 LYS 9 HG3 0.09 0.15 -0.08 -0.04 1.46 1.58 2ct5A1 LYS 9 HD2 0.07 -0.01 0.06 -0.04 1.69 1.77 2ct5A1 LYS 9 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2ct5A1 LYS 9 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 2ct5A1 LYS 9 HE3 -0.10 -0.01 0.06 -0.04 2.99 2.90 2ct5A1 VAL 10 H 0.41 0.01 0.17 -0.55 8.24 8.28 2ct5A1 VAL 10 HA 0.10 0.19 0.60 -0.75 4.13 4.26 2ct5A1 VAL 10 HB 0.24 0.06 0.13 -0.04 2.12 2.52 2ct5A1 VAL 10 HG13 -0.09 -0.01 0.07 -0.04 0.97 0.90 2ct5A1 VAL 10 HG23 -0.38 0.01 0.05 -0.04 0.95 0.58 2ct5A1 TRP 11 H 0.32 0.15 -0.90 -0.55 7.97 6.99 2ct5A1 TRP 11 HA 0.17 0.27 0.87 -0.75 4.62 5.18 2ct5A1 TRP 11 HB2 0.03 -0.02 -0.16 -0.04 3.23 3.04 2ct5A1 TRP 11 HB3 0.00 0.10 -0.11 -0.04 3.23 3.19 2ct5A1 TRP 11 HD1 0.08 -0.22 -0.17 -0.04 7.22 6.87 2ct5A1 TRP 11 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.15 2ct5A1 TRP 11 HE3 0.08 0.16 0.15 -0.04 7.59 7.95 2ct5A1 TRP 11 HZ2 -0.23 -0.01 -0.01 -0.04 7.44 7.14 2ct5A1 TRP 11 HZ3 0.23 0.01 0.05 -0.04 7.13 7.38 2ct5A1 TRP 11 HH2 -0.44 0.02 -0.01 -0.04 7.19 6.71 2ct5A1 LYS 12 H 0.13 0.09 -0.04 -0.55 8.42 8.05 2ct5A1 LYS 12 HA -0.06 0.09 0.27 -0.75 4.32 3.87 2ct5A1 LYS 12 HB2 -0.54 0.02 0.07 -0.04 1.87 1.39 2ct5A1 LYS 12 HB3 -0.29 0.03 0.03 -0.04 1.79 1.53 2ct5A1 LYS 12 HG2 0.02 -0.09 0.09 -0.04 1.46 1.43 2ct5A1 LYS 12 HG3 -0.08 0.07 0.09 -0.04 1.46 1.49 2ct5A1 LYS 12 HD2 -0.10 0.00 0.03 -0.04 1.69 1.59 2ct5A1 LYS 12 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 2ct5A1 LYS 12 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 2ct5A1 LYS 12 HE3 -0.03 0.02 0.04 -0.04 2.99 2.97 2ct5A1 TYR 13 H -0.11 -0.00 -0.56 -0.55 8.29 7.07 2ct5A1 TYR 13 HA -0.22 0.12 0.56 -0.75 4.56 4.27 2ct5A1 TYR 13 HB2 -0.75 0.01 -0.08 -0.04 3.06 2.20 2ct5A1 TYR 13 HB3 -0.56 -0.05 -0.01 -0.04 2.98 2.33 2ct5A1 TYR 13 HD2 -0.14 -0.04 -0.05 -0.04 7.15 6.88 2ct5A1 TYR 13 HE2 0.07 0.05 -0.02 -0.04 6.85 6.90 2ct5A1 PHE 14 H 0.08 0.02 -0.32 -0.55 8.34 7.56 2ct5A1 PHE 14 HA -0.09 0.10 0.81 -0.75 4.62 4.69 2ct5A1 PHE 14 HB2 -0.24 0.06 0.20 -0.04 3.15 3.13 2ct5A1 PHE 14 HB3 -0.14 -0.03 -0.05 -0.04 3.06 2.80 2ct5A1 PHE 14 HD2 -0.18 0.05 -0.18 -0.04 7.28 6.93 2ct5A1 PHE 14 HE2 -0.45 -0.02 -0.13 -0.04 7.38 6.74 2ct5A1 PHE 14 HZ 0.08 0.10 0.06 -0.04 7.32 7.51 2ct5A1 GLY 15 H -0.11 0.22 -0.02 -0.55 8.43 7.97 2ct5A1 GLY 15 HA2 0.05 0.15 0.95 -0.51 4.01 4.66 2ct5A1 GLY 15 HA3 -0.09 0.04 0.22 -0.51 4.01 3.68 2ct5A1 PHE 16 H -0.22 0.23 0.13 -0.55 8.34 7.93 2ct5A1 PHE 16 HA -0.16 0.08 0.69 -0.75 4.62 4.47 2ct5A1 PHE 16 HB2 0.16 -0.06 -0.00 -0.04 3.15 3.21 2ct5A1 PHE 16 HB3 0.08 0.00 0.11 -0.04 3.06 3.21 2ct5A1 PHE 16 HD2 0.15 -0.11 0.12 -0.04 7.28 7.40 2ct5A1 PHE 16 HE2 0.04 -0.02 0.09 -0.04 7.38 7.44 2ct5A1 PHE 16 HZ -0.13 0.00 0.07 -0.04 7.32 7.22 2ct5A1 ASP 17 H 0.32 0.24 0.10 -0.55 8.40 8.51 2ct5A1 ASP 17 HA 0.02 0.20 0.84 -0.75 4.63 4.94 2ct5A1 ASP 17 HB2 0.14 -0.01 0.22 -0.04 2.71 3.02 2ct5A1 ASP 17 HB3 0.04 0.00 0.06 -0.04 2.70 2.77 2ct5A1 THR 18 H 0.19 0.36 -0.06 -0.55 8.28 8.23 2ct5A1 THR 18 HA 0.11 0.21 0.90 -0.75 4.39 4.85 2ct5A1 THR 18 HB 0.19 0.07 -0.19 -0.04 4.32 4.35 2ct5A1 THR 18 HG23 0.24 -0.05 -0.11 -0.04 1.22 1.27 2ct5A1 ASN 19 H 0.07 0.24 0.06 -0.55 8.53 8.35 2ct5A1 ASN 19 HA 0.07 0.04 0.64 -0.75 4.76 4.76 2ct5A1 ASN 19 HB2 0.04 0.02 -0.01 -0.04 2.88 2.89 2ct5A1 ASN 19 HB3 0.05 0.15 -0.07 -0.04 2.79 2.88 2ct5A1 ASN 19 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.98 2ct5A1 ASN 19 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 2ct5A1 ALA 20 H 0.06 0.25 0.21 -0.55 8.40 8.37 2ct5A1 ALA 20 HA 0.03 0.20 0.44 -0.75 4.34 4.25 2ct5A1 ALA 20 HB3 0.04 -0.00 -0.03 -0.04 1.41 1.37 2ct5A1 GLU 21 H 0.03 0.20 0.14 -0.55 8.60 8.43 2ct5A1 GLU 21 HA 0.03 0.11 0.34 -0.75 4.29 4.01 2ct5A1 GLU 21 HB2 0.03 0.08 0.04 -0.04 2.09 2.20 2ct5A1 GLU 21 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 2ct5A1 GLU 21 HG2 0.03 -0.11 0.10 -0.04 2.34 2.31 2ct5A1 GLU 21 HG3 0.03 0.05 -0.08 -0.04 2.34 2.30 2ct5A1 GLY 22 H 0.05 -0.07 -0.44 -0.55 8.43 7.42 2ct5A1 GLY 22 HA2 0.08 0.17 0.51 -0.51 4.01 4.26 2ct5A1 GLY 22 HA3 0.07 -0.04 0.21 -0.51 4.01 3.74 2ct5A1 CYS 23 H 0.07 -0.08 -0.12 -0.55 8.50 7.82 2ct5A1 CYS 23 HA 0.10 -0.15 0.32 -0.75 4.58 4.09 2ct5A1 CYS 23 HB2 0.07 0.23 -0.33 -0.04 2.97 2.91 2ct5A1 CYS 23 HB3 0.08 -0.05 0.24 -0.04 2.97 3.20 2ct5A1 ILE 24 H 0.12 0.03 -0.16 -0.55 8.25 7.69 2ct5A1 ILE 24 HA 0.38 0.12 0.26 -0.75 4.18 4.18 2ct5A1 ILE 24 HB 0.08 -0.01 -0.01 -0.04 1.89 1.90 2ct5A1 ILE 24 HG12 0.14 -0.02 0.03 -0.04 1.49 1.60 2ct5A1 ILE 24 HG13 -0.01 0.01 -0.08 -0.04 1.21 1.09 2ct5A1 ILE 24 HG23 0.11 0.02 -0.18 -0.04 0.93 0.84 2ct5A1 ILE 24 HD13 0.10 0.01 -0.35 -0.04 0.88 0.60 2ct5A1 LEU 25 H 0.16 -0.09 -0.69 -0.55 8.37 7.21 2ct5A1 LEU 25 HA 0.16 0.04 0.27 -0.75 4.35 4.07 2ct5A1 LEU 25 HB2 0.46 0.05 0.11 -0.04 1.64 2.22 2ct5A1 LEU 25 HB3 0.22 0.02 0.08 -0.04 1.64 1.91 2ct5A1 LEU 25 HG 0.12 -0.03 -0.06 -0.04 1.64 1.63 2ct5A1 LEU 25 HD13 0.20 -0.00 -0.18 -0.04 0.93 0.90 2ct5A1 LEU 25 HD23 0.09 -0.01 0.06 -0.04 0.89 1.00 2ct5A1 GLN 26 H 0.10 0.36 -0.40 -0.55 8.47 7.98 2ct5A1 GLN 26 HA -0.01 0.02 0.44 -0.75 4.36 4.05 2ct5A1 GLN 26 HB2 -0.15 -0.05 0.04 -0.04 2.15 1.96 2ct5A1 GLN 26 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.06 2ct5A1 GLN 26 HG2 0.10 -0.02 0.12 -0.04 2.40 2.55 2ct5A1 GLN 26 HG3 -0.45 -0.06 -0.08 -0.04 2.39 1.75 2ct5A1 GLN 26 HE21 0.28 -0.12 -0.05 -0.04 6.97 7.03 2ct5A1 GLN 26 HE22 0.10 -0.02 0.05 -0.04 7.69 7.77 2ct5A1 TRP 27 H 0.22 0.13 -0.07 -0.55 7.97 7.71 2ct5A1 TRP 27 HA -0.02 -0.01 0.36 -0.75 4.62 4.20 2ct5A1 TRP 27 HB2 -0.02 0.14 0.09 -0.04 3.23 3.40 2ct5A1 TRP 27 HB3 -0.02 -0.10 0.02 -0.04 3.23 3.09 2ct5A1 TRP 27 HD1 0.00 -0.01 0.02 -0.04 7.22 7.19 2ct5A1 TRP 27 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 2ct5A1 TRP 27 HE3 0.00 -0.05 0.05 -0.04 7.59 7.55 2ct5A1 TRP 27 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2ct5A1 TRP 27 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 2ct5A1 TRP 27 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 2ct5A1 LYS 28 H 0.40 0.07 0.08 -0.55 8.42 8.42 2ct5A1 LYS 28 HA 0.05 0.25 0.71 -0.75 4.32 4.58 2ct5A1 LYS 28 HB2 0.21 -0.05 0.22 -0.04 1.87 2.21 2ct5A1 LYS 28 HB3 0.21 -0.03 0.16 -0.04 1.79 2.08 2ct5A1 LYS 28 HG2 0.17 0.07 -0.00 -0.04 1.46 1.66 2ct5A1 LYS 28 HG3 0.11 0.01 -0.00 -0.04 1.46 1.54 2ct5A1 LYS 28 HD2 0.20 -0.01 -0.02 -0.04 1.69 1.81 2ct5A1 LYS 28 HD3 0.17 0.02 -0.02 -0.04 1.68 1.81 2ct5A1 LYS 28 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.01 2ct5A1 LYS 28 HE3 0.10 0.01 0.02 -0.04 2.99 3.08 2ct5A1 LYS 29 H -0.08 0.57 -0.11 -0.55 8.42 8.24 2ct5A1 LYS 29 HA 0.06 0.07 0.88 -0.75 4.32 4.57 2ct5A1 LYS 29 HB2 0.05 -0.03 -0.28 -0.04 1.87 1.57 2ct5A1 LYS 29 HB3 0.04 0.02 -0.12 -0.04 1.79 1.68 2ct5A1 LYS 29 HG2 0.05 -0.04 -0.17 -0.04 1.46 1.26 2ct5A1 LYS 29 HG3 0.09 0.05 -0.21 -0.04 1.46 1.34 2ct5A1 LYS 29 HD2 0.04 0.04 0.05 -0.04 1.69 1.77 2ct5A1 LYS 29 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 2ct5A1 LYS 29 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 2ct5A1 LYS 29 HE3 0.05 0.02 -0.12 -0.04 2.99 2.90 2ct5A1 ILE 30 H 0.06 0.20 0.11 -0.55 8.25 8.07 2ct5A1 ILE 30 HA 0.14 0.17 0.86 -0.75 4.18 4.58 2ct5A1 ILE 30 HB -0.03 0.24 0.01 -0.04 1.89 2.06 2ct5A1 ILE 30 HG12 0.07 0.16 -0.23 -0.04 1.49 1.45 2ct5A1 ILE 30 HG13 -0.01 -0.13 -0.35 -0.04 1.21 0.69 2ct5A1 ILE 30 HG23 0.01 -0.05 -0.08 -0.04 0.93 0.77 2ct5A1 ILE 30 HD13 -0.47 -0.01 -0.06 -0.04 0.88 0.30 2ct5A1 TYR 31 H 0.00 0.25 0.01 -0.55 8.29 7.99 2ct5A1 TYR 31 HA 0.08 -0.15 0.86 -0.75 4.56 4.60 2ct5A1 TYR 31 HB2 0.07 0.30 0.00 -0.04 3.06 3.39 2ct5A1 TYR 31 HB3 0.09 -0.05 -0.30 -0.04 2.98 2.67 2ct5A1 TYR 31 HD2 0.11 0.04 -0.53 -0.04 7.15 6.73 2ct5A1 TYR 31 HE2 0.10 -0.09 -0.03 -0.04 6.85 6.78 2ct5A1 CYS 32 H 0.21 0.25 -0.03 -0.55 8.50 8.38 2ct5A1 CYS 32 HA 0.01 0.13 0.60 -0.75 4.58 4.56 2ct5A1 CYS 32 HB2 0.03 0.05 -0.02 -0.04 2.97 2.98 2ct5A1 CYS 32 HB3 0.14 -0.07 0.08 -0.04 2.97 3.07 2ct5A1 ARG 33 H -0.05 0.36 0.36 -0.55 8.46 8.59 2ct5A1 ARG 33 HA 0.37 0.08 0.41 -0.75 4.34 4.45 2ct5A1 ARG 33 HB2 0.13 0.01 0.10 -0.04 1.90 2.10 2ct5A1 ARG 33 HB3 0.10 0.12 0.21 -0.04 1.80 2.19 2ct5A1 ARG 33 HG2 -0.07 0.19 0.31 -0.04 1.67 2.05 2ct5A1 ARG 33 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 2ct5A1 ARG 33 HD2 -0.05 0.05 0.09 -0.04 3.22 3.26 2ct5A1 ARG 33 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 2ct5A1 ILE 34 H -0.02 0.14 -0.07 -0.55 8.25 7.75 2ct5A1 ILE 34 HA -0.03 0.09 0.38 -0.75 4.18 3.87 2ct5A1 ILE 34 HB -0.12 -0.11 0.05 -0.04 1.89 1.68 2ct5A1 ILE 34 HG12 -0.12 0.04 0.07 -0.04 1.49 1.45 2ct5A1 ILE 34 HG13 -0.10 0.03 0.16 -0.04 1.21 1.26 2ct5A1 ILE 34 HG23 -0.45 0.01 -0.06 -0.04 0.93 0.39 2ct5A1 ILE 34 HD13 -0.19 -0.01 0.02 -0.04 0.88 0.67 2ct5A1 CYS 35 H 0.16 0.03 -0.29 -0.55 8.50 7.85 2ct5A1 CYS 35 HA 0.12 0.24 0.80 -0.75 4.58 4.99 2ct5A1 CYS 35 HB2 0.14 0.05 0.13 -0.04 2.97 3.24 2ct5A1 CYS 35 HB3 0.34 -0.02 -0.03 -0.04 2.97 3.23 2ct5A1 MET 36 H 0.12 0.36 -0.60 -0.55 8.47 7.81 2ct5A1 MET 36 HA 0.13 -0.00 0.29 -0.75 4.52 4.19 2ct5A1 MET 36 HB2 0.05 0.03 -0.07 -0.04 2.15 2.12 2ct5A1 MET 36 HB3 0.04 0.03 0.06 -0.04 2.03 2.12 2ct5A1 MET 36 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.58 2ct5A1 MET 36 HG3 -0.03 -0.02 0.04 -0.04 2.56 2.50 2ct5A1 MET 36 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2ct5A1 ALA 37 H 0.18 0.34 -0.31 -0.55 8.40 8.06 2ct5A1 ALA 37 HA 0.08 0.22 0.86 -0.75 4.34 4.75 2ct5A1 ALA 37 HB3 0.14 -0.00 -0.01 -0.04 1.41 1.49 2ct5A1 GLN 38 H 0.08 0.22 0.14 -0.55 8.47 8.36 2ct5A1 GLN 38 HA 0.17 0.12 1.01 -0.75 4.36 4.90 2ct5A1 GLN 38 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 2ct5A1 GLN 38 HB3 0.06 0.01 -0.05 -0.04 2.02 1.99 2ct5A1 GLN 38 HG2 0.07 0.01 -0.10 -0.04 2.40 2.35 2ct5A1 GLN 38 HG3 0.05 0.04 -0.29 -0.04 2.39 2.15 2ct5A1 GLN 38 HE21 -0.04 0.05 -0.13 -0.04 6.97 6.81 2ct5A1 GLN 38 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2ct5A1 ILE 39 H 0.10 0.47 0.25 -0.55 8.25 8.51 2ct5A1 ILE 39 HA 0.01 0.13 0.93 -0.75 4.18 4.49 2ct5A1 ILE 39 HB -0.12 -0.06 -0.08 -0.04 1.89 1.59 2ct5A1 ILE 39 HG12 -0.01 0.11 -0.15 -0.04 1.49 1.39 2ct5A1 ILE 39 HG13 -0.04 -0.16 -0.57 -0.04 1.21 0.40 2ct5A1 ILE 39 HG23 -0.14 0.05 -0.20 -0.04 0.93 0.60 2ct5A1 ILE 39 HD13 -0.63 -0.01 -0.13 -0.04 0.88 0.08 2ct5A1 ALA 40 H 0.02 0.12 0.08 -0.55 8.40 8.07 2ct5A1 ALA 40 HA 0.05 0.01 0.51 -0.75 4.34 4.16 2ct5A1 ALA 40 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2ct5A1 TYR 41 H 0.14 0.18 0.17 -0.55 8.29 8.23 2ct5A1 TYR 41 HA -0.10 0.03 0.63 -0.75 4.56 4.37 2ct5A1 TYR 41 HB2 -0.01 -0.01 -0.04 -0.04 3.06 2.96 2ct5A1 TYR 41 HB3 0.02 0.04 0.01 -0.04 2.98 3.02 2ct5A1 TYR 41 HD2 -0.04 -0.06 -0.02 -0.04 7.15 6.99 2ct5A1 TYR 41 HE2 0.01 -0.09 -0.16 -0.04 6.85 6.57 2ct5A1 SER 42 H -0.40 0.11 0.18 -0.55 8.46 7.81 2ct5A1 SER 42 HA -0.20 0.26 0.89 -0.75 4.49 4.68 2ct5A1 SER 42 HB2 -0.14 -0.09 0.20 -0.04 3.95 3.88 2ct5A1 SER 42 HB3 -0.12 0.08 0.01 -0.04 3.93 3.86 2ct5A1 GLY 43 H -0.16 0.13 0.16 -0.55 8.43 8.02 2ct5A1 GLY 43 HA2 -0.14 0.09 0.37 -0.51 4.01 3.82 2ct5A1 GLY 43 HA3 -0.10 0.01 0.36 -0.51 4.01 3.76 2ct5A1 ASN 44 H -0.19 -0.04 -0.34 -0.55 8.53 7.41 2ct5A1 ASN 44 HA -0.01 0.31 0.80 -0.75 4.76 5.11 2ct5A1 ASN 44 HB2 -0.02 -0.05 -0.02 -0.04 2.88 2.74 2ct5A1 ASN 44 HB3 0.03 -0.09 0.10 -0.04 2.79 2.79 2ct5A1 ASN 44 HD21 -0.03 -0.14 -0.26 -0.04 7.03 6.56 2ct5A1 ASN 44 HD22 0.01 0.07 -0.10 -0.04 7.74 7.67 2ct5A1 THR 45 H 0.10 0.24 0.10 -0.55 8.28 8.18 2ct5A1 THR 45 HA 0.07 0.13 0.65 -0.75 4.39 4.48 2ct5A1 THR 45 HB -0.11 0.01 0.23 -0.04 4.32 4.41 2ct5A1 THR 45 HG23 0.11 0.03 0.03 -0.04 1.22 1.35 2ct5A1 SER 46 H -0.02 0.25 -0.80 -0.55 8.46 7.33 2ct5A1 SER 46 HA 0.06 0.17 0.50 -0.75 4.49 4.47 2ct5A1 SER 46 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.90 2ct5A1 SER 46 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 2ct5A1 ASN 47 H -0.04 0.16 0.01 -0.55 8.53 8.12 2ct5A1 ASN 47 HA 0.11 0.12 0.47 -0.75 4.76 4.70 2ct5A1 ASN 47 HB2 -0.05 0.02 0.11 -0.04 2.88 2.91 2ct5A1 ASN 47 HB3 0.04 0.07 -0.04 -0.04 2.79 2.82 2ct5A1 ASN 47 HD21 0.06 -0.00 0.00 -0.04 7.03 7.05 2ct5A1 ASN 47 HD22 -0.12 0.04 -0.02 -0.04 7.74 7.60 2ct5A1 LEU 48 H -0.14 0.03 -0.30 -0.55 8.37 7.42 2ct5A1 LEU 48 HA -0.80 0.07 0.26 -0.75 4.35 3.12 2ct5A1 LEU 48 HB2 -0.27 0.02 0.07 -0.04 1.64 1.42 2ct5A1 LEU 48 HB3 -0.45 0.07 -0.03 -0.04 1.64 1.19 2ct5A1 LEU 48 HG -0.74 0.13 0.08 -0.04 1.64 1.07 2ct5A1 LEU 48 HD13 -1.71 0.02 -0.01 -0.04 0.93 -0.82 2ct5A1 LEU 48 HD23 -0.20 -0.02 0.03 -0.04 0.89 0.65 2ct5A1 SER 49 H -0.03 0.23 -0.40 -0.55 8.46 7.72 2ct5A1 SER 49 HA 0.04 0.06 0.45 -0.75 4.49 4.28 2ct5A1 SER 49 HB2 0.47 0.02 -0.02 -0.04 3.95 4.38 2ct5A1 SER 49 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 2ct5A1 TYR 50 H 0.20 0.35 -0.07 -0.55 8.29 8.22 2ct5A1 TYR 50 HA -0.10 0.02 0.32 -0.75 4.56 4.04 2ct5A1 TYR 50 HB2 -0.02 0.01 0.10 -0.04 3.06 3.11 2ct5A1 TYR 50 HB3 -0.01 0.00 0.22 -0.04 2.98 3.15 2ct5A1 TYR 50 HD2 -0.05 -0.00 -0.03 -0.04 7.15 7.03 2ct5A1 TYR 50 HE2 -0.04 0.01 -0.07 -0.04 6.85 6.71 2ct5A1 HIS 51 H 0.09 0.70 -0.27 -0.55 8.41 8.39 2ct5A1 HIS 51 HA -0.54 0.01 0.31 -0.75 4.63 3.65 2ct5A1 HIS 51 HB2 -0.04 -0.03 0.02 -0.04 3.26 3.17 2ct5A1 HIS 51 HB3 0.02 0.24 0.05 -0.04 3.20 3.46 2ct5A1 HIS 51 HD2 0.34 0.03 -0.13 -0.04 6.97 7.17 2ct5A1 HIS 51 HE1 0.05 0.02 -0.07 -0.04 7.75 7.71 2ct5A1 LEU 52 H 0.11 0.41 -0.26 -0.55 8.37 8.08 2ct5A1 LEU 52 HA -0.25 -0.27 0.54 -0.75 4.35 3.62 2ct5A1 LEU 52 HB2 0.16 0.09 0.12 -0.04 1.64 1.97 2ct5A1 LEU 52 HB3 0.04 -0.01 0.10 -0.04 1.64 1.74 2ct5A1 LEU 52 HG 0.48 0.12 0.12 -0.04 1.64 2.32 2ct5A1 LEU 52 HD13 -0.16 -0.00 -0.04 -0.04 0.93 0.69 2ct5A1 LEU 52 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.78 2ct5A1 GLU 53 H -0.33 0.56 -0.04 -0.55 8.60 8.25 2ct5A1 GLU 53 HA -1.00 -0.05 0.23 -0.75 4.29 2.72 2ct5A1 GLU 53 HB2 -1.32 -0.06 0.01 -0.04 2.09 0.67 2ct5A1 GLU 53 HB3 -0.49 0.13 0.04 -0.04 1.99 1.63 2ct5A1 GLU 53 HG2 -0.37 0.01 -0.10 -0.04 2.34 1.84 2ct5A1 GLU 53 HG3 -0.92 -0.01 0.05 -0.04 2.34 1.41 2ct5A1 LYS 54 H -0.46 0.21 -0.87 -0.55 8.42 6.74 2ct5A1 LYS 54 HA -0.23 0.13 0.83 -0.75 4.32 4.31 2ct5A1 LYS 54 HB2 -0.49 0.05 0.04 -0.04 1.87 1.42 2ct5A1 LYS 54 HB3 -0.25 -0.03 -0.05 -0.04 1.79 1.42 2ct5A1 LYS 54 HG2 -0.12 -0.06 -0.05 -0.04 1.46 1.19 2ct5A1 LYS 54 HG3 -0.13 0.01 -0.02 -0.04 1.46 1.27 2ct5A1 LYS 54 HD2 -0.23 0.07 -0.56 -0.04 1.69 0.93 2ct5A1 LYS 54 HD3 -0.37 0.12 -0.16 -0.04 1.68 1.23 2ct5A1 LYS 54 HE2 0.07 -0.04 -0.08 -0.04 2.99 2.90 2ct5A1 LYS 54 HE3 0.20 -0.03 -0.07 -0.04 2.99 3.05 2ct5A1 ASN 55 H -0.49 0.54 0.19 -0.55 8.53 8.22 2ct5A1 ASN 55 HA -0.38 0.04 0.54 -0.75 4.76 4.21 2ct5A1 ASN 55 HB2 -0.97 0.00 0.17 -0.04 2.88 2.05 2ct5A1 ASN 55 HB3 -1.00 -0.08 0.04 -0.04 2.79 1.71 2ct5A1 ASN 55 HD21 -0.59 0.38 0.25 -0.04 7.03 7.04 2ct5A1 ASN 55 HD22 -0.31 -0.10 0.03 -0.04 7.74 7.33 2ct5A1 HIS 56 H -0.38 0.02 0.18 -0.55 8.41 7.69 2ct5A1 HIS 56 HA -0.07 0.26 0.91 -0.75 4.63 4.98 2ct5A1 HIS 56 HB2 -0.09 -0.09 0.23 -0.04 3.26 3.28 2ct5A1 HIS 56 HB3 -0.04 -0.07 0.11 -0.04 3.20 3.16 2ct5A1 HIS 56 HD2 -0.03 0.08 -0.06 -0.04 6.97 6.92 2ct5A1 HIS 56 HE1 0.12 -0.09 -0.07 -0.04 7.75 7.67 2ct5A1 PRO 57 HA 0.04 0.14 0.27 -0.51 4.44 4.37 2ct5A1 PRO 57 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.23 2ct5A1 PRO 57 HB3 -0.03 0.19 0.04 -0.04 2.02 2.17 2ct5A1 PRO 57 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 2ct5A1 PRO 57 HG3 -0.03 0.10 0.04 -0.04 2.03 2.11 2ct5A1 PRO 57 HD2 0.01 -0.01 0.29 -0.04 3.68 3.93 2ct5A1 PRO 57 HD3 -0.08 0.53 -0.15 -0.04 3.65 3.90 2ct5A1 GLU 58 H 0.07 0.10 -0.37 -0.55 8.60 7.84 2ct5A1 GLU 58 HA 0.06 0.18 0.55 -0.75 4.29 4.32 2ct5A1 GLU 58 HB2 0.05 -0.05 0.06 -0.04 2.09 2.11 2ct5A1 GLU 58 HB3 0.04 0.04 -0.03 -0.04 1.99 2.00 2ct5A1 GLU 58 HG2 0.04 0.04 -0.03 -0.04 2.34 2.35 2ct5A1 GLU 58 HG3 0.04 0.02 0.01 -0.04 2.34 2.36 2ct5A1 GLU 59 H 0.05 0.09 -0.13 -0.55 8.60 8.07 2ct5A1 GLU 59 HA 0.04 0.11 0.42 -0.75 4.29 4.11 2ct5A1 GLU 59 HB2 -0.14 0.05 0.08 -0.04 2.09 2.03 2ct5A1 GLU 59 HB3 -0.50 0.01 -0.01 -0.04 1.99 1.45 2ct5A1 GLU 59 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.25 2ct5A1 GLU 59 HG3 -0.08 0.01 0.01 -0.04 2.34 2.25 2ct5A1 PHE 60 H 0.13 0.41 -0.24 -0.55 8.34 8.09 2ct5A1 PHE 60 HA -0.03 0.00 0.29 -0.75 4.62 4.13 2ct5A1 PHE 60 HB2 -0.05 -0.02 -0.22 -0.04 3.15 2.83 2ct5A1 PHE 60 HB3 -0.01 0.09 -0.06 -0.04 3.06 3.04 2ct5A1 PHE 60 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 2ct5A1 PHE 60 HE2 0.08 -0.03 -0.10 -0.04 7.38 7.28 2ct5A1 PHE 60 HZ 0.08 -0.00 -0.05 -0.04 7.32 7.30 2ct5A1 CYS 61 H 0.16 0.28 -0.42 -0.55 8.50 7.97 2ct5A1 CYS 61 HA -0.08 0.08 0.38 -0.75 4.58 4.20 2ct5A1 CYS 61 HB2 0.10 0.12 0.14 -0.04 2.97 3.29 2ct5A1 CYS 61 HB3 0.05 0.03 0.10 -0.04 2.97 3.11 2ct5A1 GLU 62 H 0.05 0.35 -0.17 -0.55 8.60 8.28 2ct5A1 GLU 62 HA 0.03 0.02 0.28 -0.75 4.29 3.87 2ct5A1 GLU 62 HB2 0.13 0.06 0.10 -0.04 2.09 2.33 2ct5A1 GLU 62 HB3 0.10 -0.04 0.01 -0.04 1.99 2.03 2ct5A1 GLU 62 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 2ct5A1 GLU 62 HG3 0.05 0.11 0.10 -0.04 2.34 2.57 2ct5A1 PHE 63 H 0.10 0.37 -0.58 -0.55 8.34 7.67 2ct5A1 PHE 63 HA 0.04 0.05 0.58 -0.75 4.62 4.53 2ct5A1 PHE 63 HB2 0.06 -0.08 0.01 -0.04 3.15 3.11 2ct5A1 PHE 63 HB3 -0.16 0.11 0.08 -0.04 3.06 3.05 2ct5A1 PHE 63 HD2 -0.00 0.10 -0.17 -0.04 7.28 7.16 2ct5A1 PHE 63 HE2 0.07 -0.12 -0.11 -0.04 7.38 7.18 2ct5A1 PHE 63 HZ 0.06 -0.05 0.01 -0.04 7.32 7.31 2ct5A1 VAL 64 H -0.15 0.48 -0.13 -0.55 8.24 7.89 2ct5A1 VAL 64 HA -0.34 -0.00 0.64 -0.75 4.13 3.68 2ct5A1 VAL 64 HB -0.37 0.02 0.24 -0.04 2.12 1.98 2ct5A1 VAL 64 HG13 -0.16 -0.04 -0.01 -0.04 0.97 0.72 2ct5A1 VAL 64 HG23 -1.34 -0.07 -0.07 -0.04 0.95 -0.57 2ct5A1 LYS 65 H -0.25 0.38 -0.18 -0.55 8.42 7.81 2ct5A1 LYS 65 HA -0.08 0.19 0.86 -0.75 4.32 4.54 2ct5A1 LYS 65 HB2 -0.10 -0.04 0.15 -0.04 1.87 1.84 2ct5A1 LYS 65 HB3 -0.06 -0.05 0.02 -0.04 1.79 1.67 2ct5A1 LYS 65 HG2 -0.09 0.13 -0.37 -0.04 1.46 1.09 2ct5A1 LYS 65 HG3 -0.04 -0.07 -0.01 -0.04 1.46 1.31 2ct5A1 LYS 65 HD2 -0.06 0.15 -0.27 -0.04 1.69 1.47 2ct5A1 LYS 65 HD3 -0.02 -0.04 -0.14 -0.04 1.68 1.43 2ct5A1 LYS 65 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2ct5A1 LYS 65 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2ct5A1 SER 66 H -0.07 0.26 -0.06 -0.55 8.46 8.05 2ct5A1 SER 66 HA -0.06 0.09 0.70 -0.75 4.49 4.47 2ct5A1 SER 66 HB2 -0.05 -0.01 -0.03 -0.04 3.95 3.81 2ct5A1 SER 66 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 2ct5A1 ASN 67 H -0.03 0.16 0.09 -0.55 8.53 8.20 2ct5A1 ASN 67 HA -0.02 0.20 0.84 -0.75 4.76 5.02 2ct5A1 ASN 67 HB2 -0.02 -0.02 0.20 -0.04 2.88 3.00 2ct5A1 ASN 67 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.83 2ct5A1 ASN 67 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2ct5A1 ASN 67 HD22 -0.02 -0.00 -0.06 -0.04 7.74 7.62 2ct5A1 SER 68 H -0.01 0.44 -0.02 -0.55 8.46 8.32 2ct5A1 SER 68 HA -0.00 0.04 0.38 -0.75 4.49 4.16 2ct5A1 SER 68 HB2 -0.01 -0.07 -0.32 -0.04 3.95 3.51 2ct5A1 SER 68 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 2ct5A1 GLY 69 H -0.00 0.06 0.10 -0.55 8.43 8.04 2ct5A1 GLY 69 HA2 0.00 0.06 0.37 -0.51 4.01 3.93 2ct5A1 GLY 69 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2ct5A1 PRO 70 HA 0.01 0.07 0.47 -0.51 4.44 4.48 2ct5A1 PRO 70 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2ct5A1 PRO 70 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2ct5A1 PRO 70 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 2ct5A1 PRO 70 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2ct5A1 PRO 70 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2ct5A1 PRO 70 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 2ct5A1 SER 71 H 0.01 0.15 0.16 -0.55 8.46 8.24 2ct5A1 SER 71 HA 0.01 0.19 0.86 -0.75 4.49 4.80 2ct5A1 SER 71 HB2 0.01 0.10 -0.02 -0.04 3.95 4.00 2ct5A1 SER 71 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 2ct5A1 SER 72 H 0.01 0.14 0.11 -0.55 8.46 8.18 2ct5A1 SER 72 HA 0.01 0.07 0.31 -0.75 4.49 4.13 2ct5A1 SER 72 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2ct5A1 SER 72 HB3 0.01 0.02 0.02 -0.04 3.93 3.95 2ct5A1 GLY 73 H 0.02 0.02 -0.44 -0.55 8.43 7.48 2ct5A1 GLY 73 HA2 0.04 0.04 0.08 -0.51 4.01 3.66 2ct5A1 GLY 73 HA3 0.03 0.29 0.73 -0.51 4.01 4.55