============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 9 0.840 23.632 -3.871 -7.039 -99.200 -91.000 TYR 12 0.840 16.409 -3.297 -6.158 -99.200 -91.000 TYR 24 0.840 -14.676 -4.864 0.428 -99.200 -91.000 TYR 26 0.840 -12.319 3.769 -4.443 -99.200 -91.000 PHE 36 1.000 -6.830 0.885 -4.275 -99.200 -91.000 TRP 52 1.040 -10.684 10.052 1.496 -99.200 -91.000 TRP6 52 1.020 -11.205 9.178 -0.632 -99.200 -91.000 TRP 53 1.040 -4.457 6.645 5.373 -99.200 -91.000 TRP6 53 1.020 -4.971 4.460 6.102 -99.200 -91.000 TYR 61 0.840 1.699 9.972 -3.622 -99.200 -91.000 PHE 64 1.000 -4.666 4.506 -0.219 -99.200 -91.000 TYR 68 0.840 -14.148 1.025 -1.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x69A16 GLY 1 HA2 -0.01 0.02 0.20 -0.51 4.01 3.71 1x69A16 GLY 1 HA3 -0.01 -0.01 0.16 -0.51 4.01 3.64 1x69A16 SER 2 H 0.02 0.11 0.09 -0.55 8.46 8.13 1x69A16 SER 2 HA 0.01 0.13 0.51 -0.75 4.49 4.39 1x69A16 SER 2 HB2 0.02 0.03 0.03 -0.04 3.95 4.00 1x69A16 SER 2 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1x69A16 SER 3 H 0.04 0.02 0.01 -0.55 8.46 7.98 1x69A16 SER 3 HA 0.03 0.08 0.46 -0.75 4.49 4.30 1x69A16 SER 3 HB2 0.09 -0.07 0.11 -0.04 3.95 4.03 1x69A16 SER 3 HB3 0.06 0.10 -0.02 -0.04 3.93 4.02 1x69A16 GLY 4 H 0.03 0.00 -0.20 -0.55 8.43 7.72 1x69A16 GLY 4 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 1x69A16 GLY 4 HA3 0.02 0.20 0.56 -0.51 4.01 4.28 1x69A16 SER 5 H 0.01 0.27 0.13 -0.55 8.46 8.32 1x69A16 SER 5 HA 0.03 0.10 0.45 -0.75 4.49 4.32 1x69A16 SER 5 HB2 0.08 -0.04 -0.11 -0.04 3.95 3.83 1x69A16 SER 5 HB3 0.10 0.19 -0.13 -0.04 3.93 4.04 1x69A16 SER 6 H 0.02 0.19 -0.01 -0.55 8.46 8.11 1x69A16 SER 6 HA 0.00 0.23 0.87 -0.75 4.49 4.84 1x69A16 SER 6 HB2 0.00 0.02 0.16 -0.04 3.95 4.10 1x69A16 SER 6 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 1x69A16 GLY 7 H 0.03 0.19 -0.28 -0.55 8.43 7.82 1x69A16 GLY 7 HA2 0.01 0.06 0.25 -0.51 4.01 3.83 1x69A16 GLY 7 HA3 0.01 0.07 0.58 -0.51 4.01 4.16 1x69A16 THR 8 H 0.02 0.14 0.07 -0.55 8.28 7.95 1x69A16 THR 8 HA 0.03 0.02 0.39 -0.75 4.39 4.08 1x69A16 THR 8 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 1x69A16 THR 8 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.08 1x69A16 TYR 9 H 0.11 0.12 0.26 -0.55 8.29 8.24 1x69A16 TYR 9 HA -0.04 0.13 0.80 -0.75 4.56 4.70 1x69A16 TYR 9 HB2 -0.03 0.04 0.00 -0.04 3.06 3.02 1x69A16 TYR 9 HB3 -0.04 -0.03 0.09 -0.04 2.98 2.97 1x69A16 TYR 9 HD2 -0.06 -0.04 -0.13 -0.04 7.15 6.89 1x69A16 TYR 9 HE2 -0.11 -0.09 -0.05 -0.04 6.85 6.56 1x69A16 ASP 10 H -0.61 0.16 0.10 -0.55 8.40 7.51 1x69A16 ASP 10 HA -0.32 0.11 0.63 -0.75 4.63 4.29 1x69A16 ASP 10 HB2 -0.39 -0.02 0.13 -0.04 2.71 2.39 1x69A16 ASP 10 HB3 -0.28 0.05 -0.06 -0.04 2.70 2.37 1x69A16 GLU 11 H -0.28 0.23 0.14 -0.55 8.60 8.15 1x69A16 GLU 11 HA -0.52 0.14 0.90 -0.75 4.29 4.06 1x69A16 GLU 11 HB2 -0.00 0.04 -0.08 -0.04 2.09 2.01 1x69A16 GLU 11 HB3 -0.07 0.04 0.07 -0.04 1.99 1.98 1x69A16 GLU 11 HG2 0.03 -0.16 -0.29 -0.04 2.34 1.88 1x69A16 GLU 11 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 1x69A16 TYR 12 H -1.01 0.15 0.09 -0.55 8.29 6.98 1x69A16 TYR 12 HA -0.03 0.08 0.28 -0.75 4.56 4.14 1x69A16 TYR 12 HB2 0.00 -0.18 0.12 -0.04 3.06 2.97 1x69A16 TYR 12 HB3 -0.00 0.07 0.05 -0.04 2.98 3.05 1x69A16 TYR 12 HD2 0.02 -0.01 0.05 -0.04 7.15 7.17 1x69A16 TYR 12 HE2 0.05 0.02 0.03 -0.04 6.85 6.91 1x69A16 GLU 13 H 0.20 0.02 -0.13 -0.55 8.60 8.15 1x69A16 GLU 13 HA 0.06 -0.02 0.23 -0.75 4.29 3.82 1x69A16 GLU 13 HB2 0.01 0.05 -0.22 -0.04 2.09 1.89 1x69A16 GLU 13 HB3 0.01 0.25 0.34 -0.04 1.99 2.56 1x69A16 GLU 13 HG2 0.01 -0.05 0.18 -0.04 2.34 2.45 1x69A16 GLU 13 HG3 0.02 -0.04 0.05 -0.04 2.34 2.32 1x69A16 ASN 14 H 0.09 0.03 -0.16 -0.55 8.53 7.94 1x69A16 ASN 14 HA 0.02 0.24 0.88 -0.75 4.76 5.15 1x69A16 ASN 14 HB2 0.05 0.05 -0.16 -0.04 2.88 2.77 1x69A16 ASN 14 HB3 0.02 -0.06 0.08 -0.04 2.79 2.79 1x69A16 ASN 14 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1x69A16 ASN 14 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 1x69A16 ASP 15 H 0.01 0.23 -0.06 -0.55 8.40 8.03 1x69A16 ASP 15 HA 0.01 0.00 0.37 -0.75 4.63 4.26 1x69A16 ASP 15 HB2 -0.00 -0.05 -0.00 -0.04 2.71 2.61 1x69A16 ASP 15 HB3 0.01 0.05 0.08 -0.04 2.70 2.79 1x69A16 LEU 16 H -0.00 0.14 0.22 -0.55 8.37 8.18 1x69A16 LEU 16 HA -0.00 0.12 0.50 -0.75 4.35 4.21 1x69A16 LEU 16 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 1x69A16 LEU 16 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1x69A16 LEU 16 HG -0.02 0.04 0.02 -0.04 1.64 1.64 1x69A16 LEU 16 HD13 -0.01 0.05 0.10 -0.04 0.93 1.03 1x69A16 LEU 16 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1x69A16 GLY 17 H -0.01 0.00 -0.12 -0.55 8.43 7.76 1x69A16 GLY 17 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 1x69A16 GLY 17 HA3 -0.02 0.04 0.38 -0.51 4.01 3.91 1x69A16 ILE 18 H -0.03 0.15 0.27 -0.55 8.25 8.08 1x69A16 ILE 18 HA -0.05 0.12 0.76 -0.75 4.18 4.25 1x69A16 ILE 18 HB -0.10 0.08 0.17 -0.04 1.89 2.00 1x69A16 ILE 18 HG12 -0.10 0.03 -0.00 -0.04 1.49 1.38 1x69A16 ILE 18 HG13 -0.08 -0.10 -0.00 -0.04 1.21 0.99 1x69A16 ILE 18 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 1x69A16 ILE 18 HD13 -0.18 0.05 0.01 -0.04 0.88 0.72 1x69A16 THR 19 H -0.04 0.18 0.22 -0.55 8.28 8.09 1x69A16 THR 19 HA -0.03 0.33 1.07 -0.75 4.39 5.02 1x69A16 THR 19 HB -0.03 0.09 0.11 -0.04 4.32 4.45 1x69A16 THR 19 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.91 1x69A16 ALA 20 H -0.05 0.49 0.30 -0.55 8.40 8.59 1x69A16 ALA 20 HA -0.01 0.10 0.93 -0.75 4.34 4.60 1x69A16 ALA 20 HB3 0.03 0.01 -0.28 -0.04 1.41 1.12 1x69A16 VAL 21 H -0.03 0.76 0.30 -0.55 8.24 8.71 1x69A16 VAL 21 HA -0.11 0.37 1.13 -0.75 4.13 4.76 1x69A16 VAL 21 HB -0.05 -0.08 -0.04 -0.04 2.12 1.91 1x69A16 VAL 21 HG13 -0.04 0.02 0.02 -0.04 0.97 0.92 1x69A16 VAL 21 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.80 1x69A16 ALA 22 H -0.18 0.31 0.13 -0.55 8.40 8.11 1x69A16 ALA 22 HA -0.13 0.10 0.58 -0.75 4.34 4.14 1x69A16 ALA 22 HB3 -0.17 -0.03 0.06 -0.04 1.41 1.23 1x69A16 LEU 23 H 0.04 0.78 0.42 -0.55 8.37 9.07 1x69A16 LEU 23 HA -0.24 0.16 0.92 -0.75 4.35 4.44 1x69A16 LEU 23 HB2 -0.19 0.03 0.02 -0.04 1.64 1.46 1x69A16 LEU 23 HB3 -0.70 -0.03 0.04 -0.04 1.64 0.90 1x69A16 LEU 23 HG -0.04 -0.04 -0.24 -0.04 1.64 1.29 1x69A16 LEU 23 HD13 0.05 0.05 -0.14 -0.04 0.93 0.85 1x69A16 LEU 23 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 1x69A16 TYR 24 H 0.26 0.28 0.27 -0.55 8.29 8.55 1x69A16 TYR 24 HA 0.10 0.16 0.87 -0.75 4.56 4.95 1x69A16 TYR 24 HB2 0.32 0.03 -0.00 -0.04 3.06 3.37 1x69A16 TYR 24 HB3 0.13 -0.01 0.13 -0.04 2.98 3.19 1x69A16 TYR 24 HD2 -0.02 -0.01 0.01 -0.04 7.15 7.09 1x69A16 TYR 24 HE2 -0.07 0.04 -0.04 -0.04 6.85 6.74 1x69A16 ASP 25 H 0.24 0.11 0.16 -0.55 8.40 8.36 1x69A16 ASP 25 HA 0.21 0.14 0.51 -0.75 4.63 4.73 1x69A16 ASP 25 HB2 0.08 0.04 0.09 -0.04 2.71 2.88 1x69A16 ASP 25 HB3 0.11 -0.01 0.17 -0.04 2.70 2.92 1x69A16 TYR 26 H 0.11 0.48 0.33 -0.55 8.29 8.66 1x69A16 TYR 26 HA -0.21 0.16 0.88 -0.75 4.56 4.63 1x69A16 TYR 26 HB2 -0.20 0.10 -0.08 -0.04 3.06 2.85 1x69A16 TYR 26 HB3 -0.72 -0.07 0.09 -0.04 2.98 2.23 1x69A16 TYR 26 HD2 -1.16 0.02 -0.13 -0.04 7.15 5.84 1x69A16 TYR 26 HE2 -0.50 -0.08 -0.03 -0.04 6.85 6.20 1x69A16 GLN 27 H -0.68 0.19 0.03 -0.55 8.47 7.47 1x69A16 GLN 27 HA -0.07 0.13 0.86 -0.75 4.36 4.53 1x69A16 GLN 27 HB2 -0.18 -0.02 0.07 -0.04 2.15 1.98 1x69A16 GLN 27 HB3 -0.08 0.08 -0.05 -0.04 2.02 1.93 1x69A16 GLN 27 HG2 -0.10 -0.08 -0.55 -0.04 2.40 1.62 1x69A16 GLN 27 HG3 -0.08 0.01 -0.12 -0.04 2.39 2.17 1x69A16 GLN 27 HE21 -0.02 -0.05 -0.20 -0.04 6.97 6.66 1x69A16 GLN 27 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.54 1x69A16 ALA 28 H 0.00 0.13 -0.26 -0.55 8.40 7.72 1x69A16 ALA 28 HA 0.17 -0.04 0.17 -0.75 4.34 3.89 1x69A16 ALA 28 HB3 0.02 -0.02 -0.50 -0.04 1.41 0.86 1x69A16 ALA 29 H 0.14 0.06 0.17 -0.55 8.40 8.23 1x69A16 ALA 29 HA -0.01 0.16 0.43 -0.75 4.34 4.17 1x69A16 ALA 29 HB3 0.04 -0.01 0.12 -0.04 1.41 1.51 1x69A16 GLY 30 H 0.02 -0.07 -0.22 -0.55 8.43 7.61 1x69A16 GLY 30 HA2 -0.00 0.11 0.23 -0.51 4.01 3.84 1x69A16 GLY 30 HA3 -0.01 0.25 0.71 -0.51 4.01 4.45 1x69A16 ASP 31 H -0.03 0.07 -0.00 -0.55 8.40 7.89 1x69A16 ASP 31 HA -0.05 0.19 0.52 -0.75 4.63 4.53 1x69A16 ASP 31 HB2 -0.15 -0.05 0.18 -0.04 2.71 2.66 1x69A16 ASP 31 HB3 -0.13 0.06 0.13 -0.04 2.70 2.72 1x69A16 ASP 32 H -0.02 0.70 0.06 -0.55 8.40 8.59 1x69A16 ASP 32 HA -0.01 0.11 0.31 -0.75 4.63 4.29 1x69A16 ASP 32 HB2 -0.06 0.07 -0.34 -0.04 2.71 2.34 1x69A16 ASP 32 HB3 -0.03 -0.06 0.28 -0.04 2.70 2.84 1x69A16 GLU 33 H -0.00 -0.14 -0.69 -0.55 8.60 7.22 1x69A16 GLU 33 HA 0.06 0.33 0.76 -0.75 4.29 4.68 1x69A16 GLU 33 HB2 0.07 -0.31 -0.05 -0.04 2.09 1.77 1x69A16 GLU 33 HB3 0.15 0.12 0.12 -0.04 1.99 2.34 1x69A16 GLU 33 HG2 0.11 0.10 -0.07 -0.04 2.34 2.44 1x69A16 GLU 33 HG3 -0.07 0.20 -0.19 -0.04 2.34 2.24 1x69A16 ILE 34 H 0.08 0.46 0.18 -0.55 8.25 8.42 1x69A16 ILE 34 HA 0.02 0.21 0.85 -0.75 4.18 4.50 1x69A16 ILE 34 HB 0.09 0.05 -0.10 -0.04 1.89 1.89 1x69A16 ILE 34 HG12 0.30 0.10 -0.31 -0.04 1.49 1.55 1x69A16 ILE 34 HG13 0.04 -0.07 -0.20 -0.04 1.21 0.94 1x69A16 ILE 34 HG23 0.09 -0.01 -0.41 -0.04 0.93 0.56 1x69A16 ILE 34 HD13 0.33 0.02 -0.13 -0.04 0.88 1.05 1x69A16 SER 35 H -0.04 0.26 0.09 -0.55 8.46 8.23 1x69A16 SER 35 HA -0.35 0.12 0.85 -0.75 4.49 4.36 1x69A16 SER 35 HB2 -0.07 0.24 0.14 -0.04 3.95 4.22 1x69A16 SER 35 HB3 -0.05 -0.14 -0.00 -0.04 3.93 3.70 1x69A16 PHE 36 H -0.62 0.25 0.16 -0.55 8.34 7.57 1x69A16 PHE 36 HA 0.01 0.14 0.77 -0.75 4.62 4.79 1x69A16 PHE 36 HB2 -0.03 0.08 -0.05 -0.04 3.15 3.10 1x69A16 PHE 36 HB3 -0.04 0.03 -0.14 -0.04 3.06 2.86 1x69A16 PHE 36 HD2 -0.06 0.05 -0.24 -0.04 7.28 6.99 1x69A16 PHE 36 HE2 -0.21 0.04 -0.13 -0.04 7.38 7.04 1x69A16 PHE 36 HZ -0.28 -0.00 -0.12 -0.04 7.32 6.88 1x69A16 ASP 37 H 0.16 0.10 0.11 -0.55 8.40 8.22 1x69A16 ASP 37 HA 0.12 0.07 0.55 -0.75 4.63 4.61 1x69A16 ASP 37 HB2 0.07 -0.05 0.08 -0.04 2.71 2.77 1x69A16 ASP 37 HB3 0.06 0.17 -0.00 -0.04 2.70 2.88 1x69A16 PRO 38 HA 0.08 0.03 -0.02 -0.51 4.44 4.03 1x69A16 PRO 38 HB2 0.00 0.16 -0.19 -0.04 2.28 2.21 1x69A16 PRO 38 HB3 0.09 -0.17 -0.19 -0.04 2.02 1.71 1x69A16 PRO 38 HG2 0.04 0.08 0.02 -0.04 2.03 2.12 1x69A16 PRO 38 HG3 0.07 0.00 0.06 -0.04 2.03 2.12 1x69A16 PRO 38 HD2 0.07 0.10 0.17 -0.04 3.68 3.97 1x69A16 PRO 38 HD3 0.11 0.06 0.17 -0.04 3.65 3.94 1x69A16 ASP 39 H -0.04 0.27 -0.23 -0.55 8.40 7.86 1x69A16 ASP 39 HA -0.06 0.19 0.36 -0.75 4.63 4.37 1x69A16 ASP 39 HB2 -0.02 0.21 0.10 -0.04 2.71 2.95 1x69A16 ASP 39 HB3 -0.03 -0.06 0.19 -0.04 2.70 2.75 1x69A16 ASP 40 H -0.06 0.02 -0.13 -0.55 8.40 7.69 1x69A16 ASP 40 HA -0.03 0.19 0.70 -0.75 4.63 4.74 1x69A16 ASP 40 HB2 -0.05 0.16 0.00 -0.04 2.71 2.78 1x69A16 ASP 40 HB3 -0.05 -0.04 0.05 -0.04 2.70 2.61 1x69A16 ILE 41 H -0.05 0.15 0.18 -0.55 8.25 7.98 1x69A16 ILE 41 HA -0.08 0.29 1.08 -0.75 4.18 4.70 1x69A16 ILE 41 HB -0.04 -0.05 0.13 -0.04 1.89 1.89 1x69A16 ILE 41 HG12 -0.04 -0.02 -0.15 -0.04 1.49 1.24 1x69A16 ILE 41 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.09 1x69A16 ILE 41 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.76 1x69A16 ILE 41 HD13 -0.05 0.06 -0.14 -0.04 0.88 0.72 1x69A16 ILE 42 H -0.10 0.59 0.35 -0.55 8.25 8.54 1x69A16 ILE 42 HA -0.07 0.18 0.99 -0.75 4.18 4.52 1x69A16 ILE 42 HB -0.21 -0.02 -0.03 -0.04 1.89 1.60 1x69A16 ILE 42 HG12 -0.52 0.00 -0.23 -0.04 1.49 0.70 1x69A16 ILE 42 HG13 -0.21 0.05 -0.21 -0.04 1.21 0.80 1x69A16 ILE 42 HG23 -0.09 0.00 -0.26 -0.04 0.93 0.54 1x69A16 ILE 42 HD13 -0.51 -0.01 -0.41 -0.04 0.88 -0.10 1x69A16 THR 43 H -0.00 0.39 0.22 -0.55 8.28 8.34 1x69A16 THR 43 HA -0.01 0.25 0.98 -0.75 4.39 4.87 1x69A16 THR 43 HB -0.00 0.02 0.16 -0.04 4.32 4.45 1x69A16 THR 43 HG23 -0.02 -0.03 -0.24 -0.04 1.22 0.89 1x69A16 ASN 44 H 0.01 0.70 0.33 -0.55 8.53 9.02 1x69A16 ASN 44 HA 0.03 0.05 0.34 -0.75 4.76 4.43 1x69A16 ASN 44 HB2 0.10 -0.04 0.34 -0.04 2.88 3.24 1x69A16 ASN 44 HB3 0.06 -0.02 0.19 -0.04 2.79 2.98 1x69A16 ASN 44 HD21 0.02 0.01 -0.11 -0.04 7.03 6.90 1x69A16 ASN 44 HD22 0.05 -0.04 -0.08 -0.04 7.74 7.63 1x69A16 ILE 45 H 0.03 0.41 0.06 -0.55 8.25 8.20 1x69A16 ILE 45 HA 0.20 0.10 0.39 -0.75 4.18 4.12 1x69A16 ILE 45 HB -0.05 -0.04 -0.08 -0.04 1.89 1.68 1x69A16 ILE 45 HG12 0.32 -0.02 -0.31 -0.04 1.49 1.44 1x69A16 ILE 45 HG13 0.07 0.03 -0.37 -0.04 1.21 0.90 1x69A16 ILE 45 HG23 -0.07 -0.00 -0.35 -0.04 0.93 0.47 1x69A16 ILE 45 HD13 0.07 -0.03 -0.39 -0.04 0.88 0.49 1x69A16 GLU 46 H 0.13 0.62 0.28 -0.55 8.60 9.08 1x69A16 GLU 46 HA -0.04 0.13 0.88 -0.75 4.29 4.50 1x69A16 GLU 46 HB2 0.16 0.19 0.13 -0.04 2.09 2.52 1x69A16 GLU 46 HB3 0.11 -0.15 0.11 -0.04 1.99 2.03 1x69A16 GLU 46 HG2 0.03 0.00 -0.07 -0.04 2.34 2.27 1x69A16 GLU 46 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 1x69A16 MET 47 H -0.12 0.20 0.11 -0.55 8.47 8.11 1x69A16 MET 47 HA -0.27 0.10 0.74 -0.75 4.52 4.33 1x69A16 MET 47 HB2 -0.11 0.00 0.18 -0.04 2.15 2.18 1x69A16 MET 47 HB3 -0.06 0.05 -0.02 -0.04 2.03 1.96 1x69A16 MET 47 HG2 -1.02 0.01 -0.16 -0.04 2.63 1.41 1x69A16 MET 47 HG3 -0.36 0.02 -0.03 -0.04 2.56 2.15 1x69A16 MET 47 HE3 -0.53 0.00 -0.07 -0.04 2.10 1.45 1x69A16 ILE 48 H 0.34 0.22 0.27 -0.55 8.25 8.52 1x69A16 ILE 48 HA 0.09 0.20 0.90 -0.75 4.18 4.61 1x69A16 ILE 48 HB 0.13 -0.05 0.16 -0.04 1.89 2.09 1x69A16 ILE 48 HG12 0.07 0.05 -0.11 -0.04 1.49 1.46 1x69A16 ILE 48 HG13 0.10 -0.04 -0.30 -0.04 1.21 0.93 1x69A16 ILE 48 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.82 1x69A16 ILE 48 HD13 0.07 0.00 -0.06 -0.04 0.88 0.85 1x69A16 ASP 49 H 0.23 0.29 0.31 -0.55 8.40 8.68 1x69A16 ASP 49 HA 0.11 0.26 0.90 -0.75 4.63 5.15 1x69A16 ASP 49 HB2 0.15 0.05 0.21 -0.04 2.71 3.08 1x69A16 ASP 49 HB3 0.13 -0.11 0.13 -0.04 2.70 2.82 1x69A16 ASP 50 H 0.09 0.19 0.13 -0.55 8.40 8.25 1x69A16 ASP 50 HA 0.15 0.20 0.54 -0.75 4.63 4.76 1x69A16 ASP 50 HB2 0.07 0.01 0.12 -0.04 2.71 2.87 1x69A16 ASP 50 HB3 0.04 0.00 0.14 -0.04 2.70 2.84 1x69A16 GLY 51 H -0.05 -0.01 -0.85 -0.55 8.43 6.97 1x69A16 GLY 51 HA2 -0.37 0.15 0.57 -0.51 4.01 3.85 1x69A16 GLY 51 HA3 -0.15 0.04 0.24 -0.51 4.01 3.63 1x69A16 TRP 52 H 0.04 -0.06 0.08 -0.55 7.97 7.48 1x69A16 TRP 52 HA -0.50 0.31 1.07 -0.75 4.62 4.74 1x69A16 TRP 52 HB2 -0.15 -0.05 0.07 -0.04 3.23 3.05 1x69A16 TRP 52 HB3 -0.23 0.02 0.02 -0.04 3.23 3.00 1x69A16 TRP 52 HD1 -0.12 -0.09 -0.12 -0.04 7.22 6.85 1x69A16 TRP 52 HE1 -0.05 0.04 -0.08 -0.04 10.20 10.07 1x69A16 TRP 52 HE3 -0.15 -0.04 -0.34 -0.04 7.59 7.03 1x69A16 TRP 52 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.41 1x69A16 TRP 52 HZ3 -0.09 0.04 -0.10 -0.04 7.13 6.95 1x69A16 TRP 52 HH2 0.08 -0.00 -0.01 -0.04 7.19 7.21 1x69A16 TRP 53 H -0.63 0.71 0.41 -0.55 7.97 7.92 1x69A16 TRP 53 HA -0.21 0.10 1.02 -0.75 4.62 4.78 1x69A16 TRP 53 HB2 -0.96 -0.01 -0.09 -0.04 3.23 2.13 1x69A16 TRP 53 HB3 -0.20 0.07 -0.00 -0.04 3.23 3.06 1x69A16 TRP 53 HD1 -0.06 -0.11 0.31 -0.04 7.22 7.32 1x69A16 TRP 53 HE1 -0.01 0.12 -0.04 -0.04 10.20 10.23 1x69A16 TRP 53 HE3 0.28 -0.01 -0.23 -0.04 7.59 7.60 1x69A16 TRP 53 HZ2 0.00 0.02 -0.11 -0.04 7.44 7.31 1x69A16 TRP 53 HZ3 0.08 0.03 -0.16 -0.04 7.13 7.03 1x69A16 TRP 53 HH2 0.02 0.03 -0.07 -0.04 7.19 7.12 1x69A16 ARG 54 H 0.08 0.46 0.30 -0.55 8.46 8.74 1x69A16 ARG 54 HA -0.09 0.49 1.10 -0.75 4.34 5.09 1x69A16 ARG 54 HB2 0.05 -0.06 0.13 -0.04 1.90 1.97 1x69A16 ARG 54 HB3 -0.48 0.04 -0.05 -0.04 1.80 1.27 1x69A16 ARG 54 HG2 -0.31 0.10 -0.46 -0.04 1.67 0.97 1x69A16 ARG 54 HG3 -0.08 -0.11 -0.27 -0.04 1.67 1.17 1x69A16 ARG 54 HD2 0.09 -0.02 -0.08 -0.04 3.22 3.17 1x69A16 ARG 54 HD3 -0.36 0.05 -0.14 -0.04 3.22 2.72 1x69A16 GLY 55 H 0.33 0.34 0.25 -0.55 8.43 8.80 1x69A16 GLY 55 HA2 0.33 0.51 0.82 -0.51 4.01 5.15 1x69A16 GLY 55 HA3 0.33 -0.05 0.09 -0.51 4.01 3.87 1x69A16 VAL 56 H 0.19 0.54 0.22 -0.55 8.24 8.64 1x69A16 VAL 56 HA 0.21 0.23 0.66 -0.75 4.13 4.48 1x69A16 VAL 56 HB 0.09 0.05 0.17 -0.04 2.12 2.39 1x69A16 VAL 56 HG13 0.08 -0.04 -0.17 -0.04 0.97 0.80 1x69A16 VAL 56 HG23 0.15 0.01 -0.07 -0.04 0.95 1.00 1x69A16 CYS 57 H 0.13 0.94 0.38 -0.55 8.50 9.40 1x69A16 CYS 57 HA 0.03 0.18 1.06 -0.75 4.58 5.09 1x69A16 CYS 57 HB2 0.03 0.01 0.01 -0.04 2.97 2.98 1x69A16 CYS 57 HB3 0.03 0.01 -0.12 -0.04 2.97 2.85 1x69A16 LYS 58 H 0.03 0.25 0.20 -0.55 8.42 8.34 1x69A16 LYS 58 HA 0.03 0.04 0.35 -0.75 4.32 3.98 1x69A16 LYS 58 HB2 0.07 0.11 -0.20 -0.04 1.87 1.81 1x69A16 LYS 58 HB3 0.04 0.03 0.22 -0.04 1.79 2.04 1x69A16 LYS 58 HG2 0.04 -0.03 0.11 -0.04 1.46 1.54 1x69A16 LYS 58 HG3 0.07 -0.00 0.04 -0.04 1.46 1.53 1x69A16 LYS 58 HD2 0.03 0.03 0.08 -0.04 1.69 1.79 1x69A16 LYS 58 HD3 0.02 0.01 0.10 -0.04 1.68 1.77 1x69A16 LYS 58 HE2 0.04 -0.04 0.06 -0.04 2.99 3.01 1x69A16 LYS 58 HE3 0.04 0.00 0.05 -0.04 2.99 3.03 1x69A16 GLY 59 H 0.05 -0.09 -1.01 -0.55 8.43 6.84 1x69A16 GLY 59 HA2 0.05 -0.04 0.16 -0.51 4.01 3.68 1x69A16 GLY 59 HA3 0.04 0.12 0.61 -0.51 4.01 4.28 1x69A16 ARG 60 H 0.09 0.19 0.03 -0.55 8.46 8.23 1x69A16 ARG 60 HA 0.10 0.12 0.82 -0.75 4.34 4.63 1x69A16 ARG 60 HB2 0.09 0.17 0.02 -0.04 1.90 2.13 1x69A16 ARG 60 HB3 0.09 -0.08 -0.07 -0.04 1.80 1.70 1x69A16 ARG 60 HG2 0.06 0.24 -0.13 -0.04 1.67 1.79 1x69A16 ARG 60 HG3 0.05 -0.03 -0.08 -0.04 1.67 1.58 1x69A16 ARG 60 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.15 1x69A16 ARG 60 HD3 0.07 -0.01 0.05 -0.04 3.22 3.29 1x69A16 TYR 61 H 0.20 0.21 0.08 -0.55 8.29 8.23 1x69A16 TYR 61 HA 0.13 0.49 1.03 -0.75 4.56 5.46 1x69A16 TYR 61 HB2 0.07 -0.03 -0.12 -0.04 3.06 2.93 1x69A16 TYR 61 HB3 0.06 -0.02 0.12 -0.04 2.98 3.10 1x69A16 TYR 61 HD2 0.08 -0.03 -0.22 -0.04 7.15 6.94 1x69A16 TYR 61 HE2 0.06 0.07 -0.15 -0.04 6.85 6.79 1x69A16 GLY 62 H -0.07 0.34 0.21 -0.55 8.43 8.36 1x69A16 GLY 62 HA2 -0.19 0.11 0.60 -0.51 4.01 4.02 1x69A16 GLY 62 HA3 -0.01 0.08 0.18 -0.51 4.01 3.74 1x69A16 LEU 63 H -0.03 0.79 0.38 -0.55 8.37 8.96 1x69A16 LEU 63 HA -0.02 0.20 0.64 -0.75 4.35 4.42 1x69A16 LEU 63 HB2 -0.08 0.13 0.05 -0.04 1.64 1.70 1x69A16 LEU 63 HB3 -0.00 -0.08 -0.05 -0.04 1.64 1.47 1x69A16 LEU 63 HG -0.08 0.00 -0.06 -0.04 1.64 1.46 1x69A16 LEU 63 HD13 -0.19 0.01 -0.02 -0.04 0.93 0.69 1x69A16 LEU 63 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.68 1x69A16 PHE 64 H -0.05 0.34 0.38 -0.55 8.34 8.46 1x69A16 PHE 64 HA 0.11 0.09 0.68 -0.75 4.62 4.74 1x69A16 PHE 64 HB2 0.13 0.04 0.01 -0.04 3.15 3.29 1x69A16 PHE 64 HB3 0.16 0.04 -0.26 -0.04 3.06 2.96 1x69A16 PHE 64 HD2 0.07 0.13 -0.43 -0.04 7.28 7.01 1x69A16 PHE 64 HE2 0.24 -0.04 -0.32 -0.04 7.38 7.22 1x69A16 PHE 64 HZ 0.31 -0.02 -0.31 -0.04 7.32 7.27 1x69A16 PRO 65 HA -1.27 0.23 0.64 -0.51 4.44 3.52 1x69A16 PRO 65 HB2 -0.28 -0.16 0.12 -0.04 2.28 1.92 1x69A16 PRO 65 HB3 -1.18 0.08 0.14 -0.04 2.02 1.03 1x69A16 PRO 65 HG2 -0.33 -0.01 0.17 -0.04 2.03 1.82 1x69A16 PRO 65 HG3 -0.60 0.08 0.11 -0.04 2.03 1.59 1x69A16 PRO 65 HD2 -0.57 0.16 0.24 -0.04 3.68 3.46 1x69A16 PRO 65 HD3 -0.67 0.13 0.18 -0.04 3.65 3.25 1x69A16 ALA 66 H -0.83 0.85 0.40 -0.55 8.40 8.28 1x69A16 ALA 66 HA -0.18 0.06 0.31 -0.75 4.34 3.78 1x69A16 ALA 66 HB3 -2.01 0.01 -0.03 -0.04 1.41 -0.67 1x69A16 ASN 67 H -0.28 -0.05 -0.58 -0.55 8.53 7.07 1x69A16 ASN 67 HA -0.10 0.21 0.62 -0.75 4.76 4.74 1x69A16 ASN 67 HB2 -0.13 -0.04 0.04 -0.04 2.88 2.71 1x69A16 ASN 67 HB3 -0.15 0.04 0.04 -0.04 2.79 2.68 1x69A16 ASN 67 HD21 -0.18 -0.01 0.04 -0.04 7.03 6.84 1x69A16 ASN 67 HD22 -0.23 0.02 0.05 -0.04 7.74 7.53 1x69A16 TYR 68 H 0.17 0.11 -0.09 -0.55 8.29 7.93 1x69A16 TYR 68 HA 0.24 0.07 0.43 -0.75 4.56 4.55 1x69A16 TYR 68 HB2 0.07 0.08 0.10 -0.04 3.06 3.27 1x69A16 TYR 68 HB3 0.32 0.03 0.11 -0.04 2.98 3.40 1x69A16 TYR 68 HD2 0.17 -0.03 -0.03 -0.04 7.15 7.23 1x69A16 TYR 68 HE2 0.06 0.02 -0.00 -0.04 6.85 6.89 1x69A16 VAL 69 H 0.08 0.14 -1.11 -0.55 8.24 6.80 1x69A16 VAL 69 HA -0.00 0.07 0.78 -0.75 4.13 4.23 1x69A16 VAL 69 HB -0.10 -0.06 -0.33 -0.04 2.12 1.60 1x69A16 VAL 69 HG13 -0.32 -0.05 -0.50 -0.04 0.97 0.06 1x69A16 VAL 69 HG23 0.24 -0.01 -0.34 -0.04 0.95 0.80 1x69A16 GLU 70 H -0.00 0.51 0.12 -0.55 8.60 8.67 1x69A16 GLU 70 HA 0.09 0.20 0.96 -0.75 4.29 4.78 1x69A16 GLU 70 HB2 0.01 0.03 -0.09 -0.04 2.09 1.99 1x69A16 GLU 70 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 1x69A16 GLU 70 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 1x69A16 GLU 70 HG3 0.02 0.14 -0.22 -0.04 2.34 2.24 1x69A16 LEU 71 H 0.12 0.17 0.13 -0.55 8.37 8.24 1x69A16 LEU 71 HA 0.05 0.04 0.58 -0.75 4.35 4.26 1x69A16 LEU 71 HB2 0.07 -0.03 0.16 -0.04 1.64 1.80 1x69A16 LEU 71 HB3 0.00 0.12 0.04 -0.04 1.64 1.75 1x69A16 LEU 71 HG 0.26 -0.02 -0.04 -0.04 1.64 1.80 1x69A16 LEU 71 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 1x69A16 LEU 71 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.56 1x69A16 ARG 72 H -0.01 0.48 0.46 -0.55 8.46 8.84 1x69A16 ARG 72 HA -0.01 0.15 0.68 -0.75 4.34 4.41 1x69A16 ARG 72 HB2 -0.02 0.11 -0.08 -0.04 1.90 1.87 1x69A16 ARG 72 HB3 -0.02 -0.06 -0.04 -0.04 1.80 1.63 1x69A16 ARG 72 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.60 1x69A16 ARG 72 HG3 -0.03 -0.03 -0.13 -0.04 1.67 1.44 1x69A16 ARG 72 HD2 -0.03 0.03 -0.11 -0.04 3.22 3.07 1x69A16 ARG 72 HD3 -0.03 -0.02 -0.12 -0.04 3.22 3.01 1x69A16 GLN 73 H -0.01 0.15 0.05 -0.55 8.47 8.11 1x69A16 GLN 73 HA -0.01 0.21 0.92 -0.75 4.36 4.72 1x69A16 GLN 73 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 1x69A16 GLN 73 HB3 -0.01 -0.03 0.21 -0.04 2.02 2.15 1x69A16 GLN 73 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.33 1x69A16 GLN 73 HG3 -0.01 0.05 -0.09 -0.04 2.39 2.30 1x69A16 GLN 73 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1x69A16 GLN 73 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1x69A16 SER 74 H -0.02 0.21 -0.07 -0.55 8.46 8.03 1x69A16 SER 74 HA -0.02 0.04 0.46 -0.75 4.49 4.22 1x69A16 SER 74 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.91 1x69A16 SER 74 HB3 -0.02 0.06 -0.06 -0.04 3.93 3.87 1x69A16 GLY 75 H -0.01 0.09 0.16 -0.55 8.43 8.12 1x69A16 GLY 75 HA2 -0.01 0.17 0.60 -0.51 4.01 4.26 1x69A16 GLY 75 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.84 1x69A16 PRO 76 HA -0.01 0.11 0.32 -0.51 4.44 4.35 1x69A16 PRO 76 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 1x69A16 PRO 76 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 1x69A16 PRO 76 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1x69A16 PRO 76 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1x69A16 PRO 76 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 1x69A16 PRO 76 HD3 -0.01 0.30 0.25 -0.04 3.65 4.14 1x69A16 SER 77 H -0.00 -0.04 -0.84 -0.55 8.46 7.03 1x69A16 SER 77 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 1x69A16 SER 77 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.85 1x69A16 SER 77 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1x69A16 SER 78 H 0.00 0.09 0.19 -0.55 8.46 8.19 1x69A16 SER 78 HA 0.00 0.10 0.36 -0.75 4.49 4.19 1x69A16 SER 78 HB2 0.00 -0.10 0.17 -0.04 3.95 3.98 1x69A16 SER 78 HB3 0.01 0.05 -0.03 -0.04 3.93 3.92 1x69A16 GLY 79 H 0.01 -0.03 -0.18 -0.55 8.43 7.67 1x69A16 GLY 79 HA2 0.01 0.01 0.12 -0.51 4.01 3.64 1x69A16 GLY 79 HA3 0.01 0.16 0.13 -0.51 4.01 3.79