============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 9.037 4.362 -7.749 -99.200 -91.000 TYR 5 0.840 3.098 6.207 1.605 -99.200 -91.000 TYR 11 0.840 -7.395 -0.734 4.364 -99.200 -91.000 TYR 28 0.840 8.406 -2.742 6.190 -99.200 -91.000 HIS 36 0.900 -9.176 11.887 -7.566 -99.200 -91.000 TRP 40 1.040 -2.913 8.940 -3.098 -99.200 -91.000 TRP6 40 1.020 -1.520 9.763 -1.382 -99.200 -91.000 TRP 56 1.040 -7.265 1.347 -6.943 -99.200 -91.000 TRP6 56 1.020 -6.453 3.332 -7.925 -99.200 -91.000 TYR 61 0.840 -7.593 4.426 8.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1cA16 ILE 1 HA -0.17 -0.04 0.21 -0.75 4.18 3.42 1v1cA16 ILE 1 HB -0.76 -0.08 0.07 -0.04 1.89 1.08 1v1cA16 ILE 1 HG12 -0.17 0.00 0.04 -0.04 1.49 1.32 1v1cA16 ILE 1 HG13 -0.18 -0.01 0.06 -0.04 1.21 1.04 1v1cA16 ILE 1 HG23 -0.39 -0.00 -0.11 -0.04 0.93 0.39 1v1cA16 ILE 1 HD13 -0.20 -0.00 0.02 -0.04 0.88 0.65 1v1cA16 PHE 2 H -0.33 0.09 0.11 -0.55 8.34 7.66 1v1cA16 PHE 2 HA -0.09 0.13 0.51 -0.75 4.62 4.41 1v1cA16 PHE 2 HB2 -0.08 -0.05 0.04 -0.04 3.15 3.02 1v1cA16 PHE 2 HB3 -0.10 -0.00 0.11 -0.04 3.06 3.02 1v1cA16 PHE 2 HD2 -0.07 0.14 0.10 -0.04 7.28 7.41 1v1cA16 PHE 2 HE2 -0.05 -0.01 0.02 -0.04 7.38 7.30 1v1cA16 PHE 2 HZ -0.04 -0.02 0.00 -0.04 7.32 7.22 1v1cA16 ASP 3 H -0.03 0.14 0.22 -0.55 8.40 8.18 1v1cA16 ASP 3 HA -0.06 0.22 0.95 -0.75 4.63 4.99 1v1cA16 ASP 3 HB2 -0.21 -0.05 0.15 -0.04 2.71 2.55 1v1cA16 ASP 3 HB3 -0.04 -0.02 -0.07 -0.04 2.70 2.53 1v1cA16 ILE 4 H -0.07 0.27 0.12 -0.55 8.25 8.03 1v1cA16 ILE 4 HA -0.16 0.12 0.25 -0.75 4.18 3.63 1v1cA16 ILE 4 HB 0.02 0.10 0.15 -0.04 1.89 2.12 1v1cA16 ILE 4 HG12 -0.04 -0.07 -0.10 -0.04 1.49 1.24 1v1cA16 ILE 4 HG13 -0.02 0.01 -0.02 -0.04 1.21 1.13 1v1cA16 ILE 4 HG23 0.09 -0.02 -0.23 -0.04 0.93 0.74 1v1cA16 ILE 4 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1v1cA16 TYR 5 H -0.14 0.58 0.30 -0.55 8.29 8.47 1v1cA16 TYR 5 HA 0.09 0.27 0.86 -0.75 4.56 5.02 1v1cA16 TYR 5 HB2 0.07 -0.02 0.05 -0.04 3.06 3.12 1v1cA16 TYR 5 HB3 0.07 -0.07 0.00 -0.04 2.98 2.95 1v1cA16 TYR 5 HD2 0.13 0.04 -0.10 -0.04 7.15 7.17 1v1cA16 TYR 5 HE2 0.24 -0.06 -0.10 -0.04 6.85 6.88 1v1cA16 VAL 6 H 0.19 0.26 0.25 -0.55 8.24 8.39 1v1cA16 VAL 6 HA -0.02 0.44 1.09 -0.75 4.13 4.88 1v1cA16 VAL 6 HB 0.16 0.03 -0.03 -0.04 2.12 2.23 1v1cA16 VAL 6 HG13 0.10 -0.01 0.00 -0.04 0.97 1.02 1v1cA16 VAL 6 HG23 -0.17 0.05 -0.14 -0.04 0.95 0.65 1v1cA16 VAL 7 H -0.07 0.32 0.26 -0.55 8.24 8.20 1v1cA16 VAL 7 HA 0.03 0.16 0.64 -0.75 4.13 4.22 1v1cA16 VAL 7 HB -0.02 -0.10 0.26 -0.04 2.12 2.22 1v1cA16 VAL 7 HG13 0.05 -0.07 -0.13 -0.04 0.97 0.77 1v1cA16 VAL 7 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1v1cA16 THR 8 H 0.04 0.36 0.28 -0.55 8.28 8.42 1v1cA16 THR 8 HA 0.01 0.20 0.88 -0.75 4.39 4.72 1v1cA16 THR 8 HB 0.03 0.02 0.17 -0.04 4.32 4.49 1v1cA16 THR 8 HG23 0.03 0.03 -0.19 -0.04 1.22 1.04 1v1cA16 ALA 9 H 0.05 -0.09 0.02 -0.55 8.40 7.84 1v1cA16 ALA 9 HA 0.04 0.26 0.84 -0.75 4.34 4.71 1v1cA16 ALA 9 HB3 0.10 0.03 0.01 -0.04 1.41 1.51 1v1cA16 ASP 10 H 0.02 -0.11 -0.10 -0.55 8.40 7.66 1v1cA16 ASP 10 HA 0.02 -0.14 0.29 -0.75 4.63 4.04 1v1cA16 ASP 10 HB2 -0.01 -0.01 -0.06 -0.04 2.71 2.59 1v1cA16 ASP 10 HB3 -0.02 0.25 0.03 -0.04 2.70 2.92 1v1cA16 TYR 11 H 0.11 0.01 -0.14 -0.55 8.29 7.72 1v1cA16 TYR 11 HA -0.13 0.19 0.63 -0.75 4.56 4.49 1v1cA16 TYR 11 HB2 -0.06 -0.04 -0.03 -0.04 3.06 2.89 1v1cA16 TYR 11 HB3 -0.03 -0.04 0.13 -0.04 2.98 3.00 1v1cA16 TYR 11 HD2 -0.17 0.00 -0.02 -0.04 7.15 6.93 1v1cA16 TYR 11 HE2 -0.06 0.04 -0.01 -0.04 6.85 6.78 1v1cA16 LEU 12 H -0.25 0.33 0.10 -0.55 8.37 8.01 1v1cA16 LEU 12 HA -0.10 0.20 0.92 -0.75 4.35 4.63 1v1cA16 LEU 12 HB2 -0.08 -0.03 -0.03 -0.04 1.64 1.47 1v1cA16 LEU 12 HB3 -0.12 -0.02 0.14 -0.04 1.64 1.60 1v1cA16 LEU 12 HG -0.05 0.03 0.02 -0.04 1.64 1.59 1v1cA16 LEU 12 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1v1cA16 LEU 12 HD23 -0.07 0.03 -0.27 -0.04 0.89 0.54 1v1cA16 PRO 13 HA -0.25 -0.02 0.34 -0.51 4.44 4.00 1v1cA16 PRO 13 HB2 -0.03 0.10 0.03 -0.04 2.28 2.34 1v1cA16 PRO 13 HB3 -0.01 0.00 -0.04 -0.04 2.02 1.93 1v1cA16 PRO 13 HG2 0.05 -0.02 -0.12 -0.04 2.03 1.90 1v1cA16 PRO 13 HG3 0.10 0.09 0.01 -0.04 2.03 2.18 1v1cA16 PRO 13 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 1v1cA16 PRO 13 HD3 -0.03 0.36 0.29 -0.04 3.65 4.23 1v1cA16 LEU 14 H -0.13 0.10 0.15 -0.55 8.37 7.95 1v1cA16 LEU 14 HA -0.07 0.08 0.58 -0.75 4.35 4.19 1v1cA16 LEU 14 HB2 -0.06 -0.03 0.22 -0.04 1.64 1.72 1v1cA16 LEU 14 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.61 1v1cA16 LEU 14 HG -0.13 0.06 0.13 -0.04 1.64 1.66 1v1cA16 LEU 14 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 1v1cA16 LEU 14 HD23 -0.08 0.01 -0.00 -0.04 0.89 0.78 1v1cA16 GLY 15 H -0.04 0.29 0.23 -0.55 8.43 8.36 1v1cA16 GLY 15 HA2 -0.02 0.15 0.72 -0.51 4.01 4.36 1v1cA16 GLY 15 HA3 -0.02 0.00 0.29 -0.51 4.01 3.77 1v1cA16 ALA 16 H -0.00 0.15 0.07 -0.55 8.40 8.07 1v1cA16 ALA 16 HA 0.01 0.20 0.87 -0.75 4.34 4.66 1v1cA16 ALA 16 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1v1cA16 GLU 17 H 0.02 0.23 -0.00 -0.55 8.60 8.31 1v1cA16 GLU 17 HA 0.02 0.14 0.85 -0.75 4.29 4.55 1v1cA16 GLU 17 HB2 0.05 -0.01 -0.03 -0.04 2.09 2.05 1v1cA16 GLU 17 HB3 0.04 0.06 -0.00 -0.04 1.99 2.04 1v1cA16 GLU 17 HG2 0.01 0.02 -0.16 -0.04 2.34 2.17 1v1cA16 GLU 17 HG3 0.01 -0.01 -0.38 -0.04 2.34 1.92 1v1cA16 GLN 18 H 0.03 0.13 0.14 -0.55 8.47 8.22 1v1cA16 GLN 18 HA 0.05 0.09 0.53 -0.75 4.36 4.27 1v1cA16 GLN 18 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 1v1cA16 GLN 18 HB3 0.04 0.01 0.07 -0.04 2.02 2.11 1v1cA16 GLN 18 HG2 0.02 -0.00 0.08 -0.04 2.40 2.46 1v1cA16 GLN 18 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 1v1cA16 GLN 18 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 1v1cA16 GLN 18 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1v1cA16 ASP 19 H 0.08 0.16 0.21 -0.55 8.40 8.29 1v1cA16 ASP 19 HA 0.14 0.05 0.38 -0.75 4.63 4.45 1v1cA16 ASP 19 HB2 0.18 0.21 -0.01 -0.04 2.71 3.04 1v1cA16 ASP 19 HB3 0.41 -0.04 0.21 -0.04 2.70 3.24 1v1cA16 ALA 20 H 0.10 0.13 -0.63 -0.55 8.40 7.46 1v1cA16 ALA 20 HA 0.18 0.14 0.85 -0.75 4.34 4.75 1v1cA16 ALA 20 HB3 0.11 0.04 -0.08 -0.04 1.41 1.44 1v1cA16 ILE 21 H 0.13 0.26 0.13 -0.55 8.25 8.22 1v1cA16 ILE 21 HA 0.06 0.16 0.88 -0.75 4.18 4.52 1v1cA16 ILE 21 HB 0.03 0.02 -0.28 -0.04 1.89 1.63 1v1cA16 ILE 21 HG12 0.04 0.19 -0.24 -0.04 1.49 1.43 1v1cA16 ILE 21 HG13 0.03 -0.04 0.04 -0.04 1.21 1.19 1v1cA16 ILE 21 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.76 1v1cA16 ILE 21 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 1v1cA16 THR 22 H 0.04 0.13 0.12 -0.55 8.28 8.03 1v1cA16 THR 22 HA 0.08 0.15 0.74 -0.75 4.39 4.61 1v1cA16 THR 22 HB 0.02 0.06 0.05 -0.04 4.32 4.41 1v1cA16 THR 22 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1v1cA16 LEU 23 H 0.11 0.40 0.32 -0.55 8.37 8.66 1v1cA16 LEU 23 HA 0.04 0.16 0.89 -0.75 4.35 4.68 1v1cA16 LEU 23 HB2 0.15 0.06 0.07 -0.04 1.64 1.88 1v1cA16 LEU 23 HB3 0.05 -0.08 0.03 -0.04 1.64 1.59 1v1cA16 LEU 23 HG 0.07 0.06 -0.48 -0.04 1.64 1.25 1v1cA16 LEU 23 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1v1cA16 LEU 23 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 1v1cA16 ARG 24 H 0.01 0.19 0.15 -0.55 8.46 8.26 1v1cA16 ARG 24 HA 0.01 0.18 0.88 -0.75 4.34 4.66 1v1cA16 ARG 24 HB2 -0.01 0.00 -0.05 -0.04 1.90 1.79 1v1cA16 ARG 24 HB3 -0.01 0.06 -0.04 -0.04 1.80 1.77 1v1cA16 ARG 24 HG2 -0.00 0.03 -0.11 -0.04 1.67 1.55 1v1cA16 ARG 24 HG3 0.00 0.12 -0.29 -0.04 1.67 1.46 1v1cA16 ARG 24 HD2 0.01 0.05 -0.21 -0.04 3.22 3.03 1v1cA16 ARG 24 HD3 0.01 -0.20 -0.33 -0.04 3.22 2.65 1v1cA16 GLU 25 H -0.00 0.18 0.10 -0.55 8.60 8.33 1v1cA16 GLU 25 HA -0.02 -0.06 0.46 -0.75 4.29 3.92 1v1cA16 GLU 25 HB2 0.00 -0.18 0.06 -0.04 2.09 1.94 1v1cA16 GLU 25 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 1v1cA16 GLU 25 HG2 -0.01 0.07 -0.18 -0.04 2.34 2.18 1v1cA16 GLU 25 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1v1cA16 GLY 26 H -0.09 0.04 0.54 -0.55 8.43 8.37 1v1cA16 GLY 26 HA2 -0.09 0.18 0.93 -0.51 4.01 4.53 1v1cA16 GLY 26 HA3 -0.15 0.02 0.35 -0.51 4.01 3.72 1v1cA16 GLN 27 H -0.17 0.00 0.39 -0.55 8.47 8.14 1v1cA16 GLN 27 HA -0.25 0.21 0.87 -0.75 4.36 4.43 1v1cA16 GLN 27 HB2 -0.07 0.12 0.24 -0.04 2.15 2.40 1v1cA16 GLN 27 HB3 -0.06 0.04 0.04 -0.04 2.02 2.01 1v1cA16 GLN 27 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.30 1v1cA16 GLN 27 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.37 1v1cA16 GLN 27 HE21 0.01 -0.02 0.06 -0.04 6.97 6.99 1v1cA16 GLN 27 HE22 0.04 0.07 0.11 -0.04 7.69 7.87 1v1cA16 TYR 28 H 0.02 0.20 0.23 -0.55 8.29 8.19 1v1cA16 TYR 28 HA 0.03 0.34 0.93 -0.75 4.56 5.11 1v1cA16 TYR 28 HB2 -0.00 -0.02 0.07 -0.04 3.06 3.07 1v1cA16 TYR 28 HB3 0.00 0.01 -0.04 -0.04 2.98 2.91 1v1cA16 TYR 28 HD2 0.02 0.00 -0.08 -0.04 7.15 7.06 1v1cA16 TYR 28 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 1v1cA16 VAL 29 H 0.10 0.42 0.13 -0.55 8.24 8.34 1v1cA16 VAL 29 HA 0.01 0.03 0.67 -0.75 4.13 4.08 1v1cA16 VAL 29 HB 0.01 0.04 -0.12 -0.04 2.12 2.02 1v1cA16 VAL 29 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.87 1v1cA16 VAL 29 HG23 -0.02 0.09 -0.47 -0.04 0.95 0.51 1v1cA16 GLU 30 H -0.07 0.16 0.13 -0.55 8.60 8.27 1v1cA16 GLU 30 HA -0.19 0.22 0.24 -0.75 4.29 3.81 1v1cA16 GLU 30 HB2 -0.04 -0.01 -0.07 -0.04 2.09 1.93 1v1cA16 GLU 30 HB3 -0.07 -0.03 -0.07 -0.04 1.99 1.78 1v1cA16 GLU 30 HG2 -0.16 -0.01 0.12 -0.04 2.34 2.25 1v1cA16 GLU 30 HG3 -0.26 0.02 -0.14 -0.04 2.34 1.93 1v1cA16 VAL 31 H -0.20 0.17 0.24 -0.55 8.24 7.91 1v1cA16 VAL 31 HA -0.01 0.09 0.73 -0.75 4.13 4.18 1v1cA16 VAL 31 HB 0.07 0.04 0.05 -0.04 2.12 2.24 1v1cA16 VAL 31 HG13 -0.09 -0.01 0.05 -0.04 0.97 0.88 1v1cA16 VAL 31 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.65 1v1cA16 LEU 32 H -0.03 0.58 0.33 -0.55 8.37 8.70 1v1cA16 LEU 32 HA 0.06 0.16 0.84 -0.75 4.35 4.66 1v1cA16 LEU 32 HB2 -0.10 -0.05 0.18 -0.04 1.64 1.63 1v1cA16 LEU 32 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 1v1cA16 LEU 32 HG -0.12 -0.05 -0.04 -0.04 1.64 1.39 1v1cA16 LEU 32 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.58 1v1cA16 LEU 32 HD23 -0.18 0.03 -0.12 -0.04 0.89 0.57 1v1cA16 ASP 33 H -0.07 0.22 0.25 -0.55 8.40 8.25 1v1cA16 ASP 33 HA -0.05 0.20 0.87 -0.75 4.63 4.89 1v1cA16 ASP 33 HB2 -0.00 0.03 0.05 -0.04 2.71 2.75 1v1cA16 ASP 33 HB3 0.02 -0.08 0.18 -0.04 2.70 2.77 1v1cA16 ALA 34 H -0.16 0.27 0.14 -0.55 8.40 8.11 1v1cA16 ALA 34 HA -0.77 0.10 0.90 -0.75 4.34 3.81 1v1cA16 ALA 34 HB3 -1.00 0.03 -0.09 -0.04 1.41 0.31 1v1cA16 ALA 35 H 0.22 0.16 0.02 -0.55 8.40 8.26 1v1cA16 ALA 35 HA 0.01 0.17 0.65 -0.75 4.34 4.42 1v1cA16 ALA 35 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 1v1cA16 HIS 36 H 0.46 0.13 0.16 -0.55 8.41 8.61 1v1cA16 HIS 36 HA 0.17 0.23 0.79 -0.75 4.63 5.06 1v1cA16 HIS 36 HB2 0.15 0.09 0.24 -0.04 3.26 3.70 1v1cA16 HIS 36 HB3 0.06 -0.07 0.10 -0.04 3.20 3.24 1v1cA16 HIS 36 HD2 0.11 -0.01 0.04 -0.04 6.97 7.06 1v1cA16 HIS 36 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1v1cA16 PRO 37 HA -0.22 0.07 0.24 -0.51 4.44 4.02 1v1cA16 PRO 37 HB2 -0.04 0.01 -0.03 -0.04 2.28 2.18 1v1cA16 PRO 37 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 1v1cA16 PRO 37 HG2 0.05 0.03 0.08 -0.04 2.03 2.15 1v1cA16 PRO 37 HG3 0.13 0.08 0.06 -0.04 2.03 2.26 1v1cA16 PRO 37 HD2 0.11 0.04 0.22 -0.04 3.68 4.02 1v1cA16 PRO 37 HD3 0.14 0.38 0.35 -0.04 3.65 4.48 1v1cA16 LEU 38 H 0.02 -0.01 -0.52 -0.55 8.37 7.31 1v1cA16 LEU 38 HA -0.10 0.03 0.37 -0.75 4.35 3.91 1v1cA16 LEU 38 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.61 1v1cA16 LEU 38 HB3 -0.05 0.04 -0.04 -0.04 1.64 1.55 1v1cA16 LEU 38 HG -0.04 0.01 0.01 -0.04 1.64 1.58 1v1cA16 LEU 38 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.86 1v1cA16 LEU 38 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1v1cA16 ARG 39 H 0.01 0.14 0.00 -0.55 8.46 8.06 1v1cA16 ARG 39 HA -0.05 0.34 0.89 -0.75 4.34 4.76 1v1cA16 ARG 39 HB2 0.28 -0.01 -0.04 -0.04 1.90 2.09 1v1cA16 ARG 39 HB3 0.03 0.02 -0.24 -0.04 1.80 1.57 1v1cA16 ARG 39 HG2 -0.09 -0.10 0.00 -0.04 1.67 1.44 1v1cA16 ARG 39 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 1v1cA16 ARG 39 HD2 -0.56 -0.03 -0.05 -0.04 3.22 2.54 1v1cA16 ARG 39 HD3 -0.27 0.02 -0.09 -0.04 3.22 2.84 1v1cA16 TRP 40 H 0.27 0.49 0.32 -0.55 7.97 8.50 1v1cA16 TRP 40 HA 0.35 0.13 1.04 -0.75 4.62 5.39 1v1cA16 TRP 40 HB2 0.14 -0.02 0.03 -0.04 3.23 3.35 1v1cA16 TRP 40 HB3 0.13 0.12 0.04 -0.04 3.23 3.48 1v1cA16 TRP 40 HD1 0.21 0.11 0.04 -0.04 7.22 7.54 1v1cA16 TRP 40 HE1 0.09 -0.11 -0.67 -0.04 10.20 9.47 1v1cA16 TRP 40 HE3 0.20 -0.01 -0.09 -0.04 7.59 7.65 1v1cA16 TRP 40 HZ2 0.04 0.00 -0.18 -0.04 7.44 7.25 1v1cA16 TRP 40 HZ3 -0.01 0.01 -0.07 -0.04 7.13 7.01 1v1cA16 TRP 40 HH2 0.01 0.01 -0.08 -0.04 7.19 7.09 1v1cA16 LEU 41 H 0.20 0.38 0.27 -0.55 8.37 8.67 1v1cA16 LEU 41 HA -0.72 0.11 0.61 -0.75 4.35 3.59 1v1cA16 LEU 41 HB2 -1.16 0.03 0.09 -0.04 1.64 0.57 1v1cA16 LEU 41 HB3 -0.25 -0.16 0.29 -0.04 1.64 1.48 1v1cA16 LEU 41 HG -0.33 -0.01 -0.26 -0.04 1.64 1.00 1v1cA16 LEU 41 HD13 -0.90 0.02 -0.11 -0.04 0.93 -0.10 1v1cA16 LEU 41 HD23 -0.22 -0.00 -0.03 -0.04 0.89 0.60 1v1cA16 VAL 42 H -0.22 0.39 0.23 -0.55 8.24 8.09 1v1cA16 VAL 42 HA -0.08 0.07 0.98 -0.75 4.13 4.35 1v1cA16 VAL 42 HB -0.00 0.16 -0.09 -0.04 2.12 2.15 1v1cA16 VAL 42 HG13 0.16 -0.03 -0.29 -0.04 0.97 0.77 1v1cA16 VAL 42 HG23 0.01 0.02 -0.02 -0.04 0.95 0.91 1v1cA16 ARG 43 H -0.10 0.38 0.16 -0.55 8.46 8.35 1v1cA16 ARG 43 HA -0.08 0.15 1.16 -0.75 4.34 4.81 1v1cA16 ARG 43 HB2 -0.09 0.18 -0.01 -0.04 1.90 1.95 1v1cA16 ARG 43 HB3 -0.12 -0.11 -0.15 -0.04 1.80 1.38 1v1cA16 ARG 43 HG2 -0.16 -0.06 0.04 -0.04 1.67 1.46 1v1cA16 ARG 43 HG3 -0.13 0.04 -0.06 -0.04 1.67 1.48 1v1cA16 ARG 43 HD2 -0.10 0.03 -0.09 -0.04 3.22 3.02 1v1cA16 ARG 43 HD3 -0.13 -0.05 -0.08 -0.04 3.22 2.92 1v1cA16 THR 44 H -0.04 0.22 0.19 -0.55 8.28 8.10 1v1cA16 THR 44 HA -0.02 0.00 0.62 -0.75 4.39 4.23 1v1cA16 THR 44 HB 0.00 0.06 0.11 -0.04 4.32 4.46 1v1cA16 THR 44 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1v1cA16 LYS 45 H -0.01 0.13 0.26 -0.55 8.42 8.25 1v1cA16 LYS 45 HA -0.05 0.10 0.52 -0.75 4.32 4.13 1v1cA16 LYS 45 HB2 -0.00 -0.04 0.22 -0.04 1.87 2.01 1v1cA16 LYS 45 HB3 -0.03 0.08 0.07 -0.04 1.79 1.88 1v1cA16 LYS 45 HG2 -0.06 0.03 0.08 -0.04 1.46 1.46 1v1cA16 LYS 45 HG3 -0.03 -0.07 0.15 -0.04 1.46 1.47 1v1cA16 LYS 45 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 1v1cA16 LYS 45 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1v1cA16 LYS 45 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.92 1v1cA16 LYS 45 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1v1cA16 PRO 46 HA -0.01 0.06 0.37 -0.51 4.44 4.34 1v1cA16 PRO 46 HB2 -0.02 0.15 0.04 -0.04 2.28 2.41 1v1cA16 PRO 46 HB3 -0.02 -0.04 -0.26 -0.04 2.02 1.66 1v1cA16 PRO 46 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.02 1v1cA16 PRO 46 HG3 -0.04 -0.04 0.10 -0.04 2.03 2.01 1v1cA16 PRO 46 HD2 -0.05 -0.00 0.26 -0.04 3.68 3.85 1v1cA16 PRO 46 HD3 -0.05 0.30 0.32 -0.04 3.65 4.19 1v1cA16 THR 47 H -0.01 0.26 0.30 -0.55 8.28 8.28 1v1cA16 THR 47 HA -0.01 0.28 0.90 -0.75 4.39 4.81 1v1cA16 THR 47 HB -0.00 -0.11 0.23 -0.04 4.32 4.40 1v1cA16 THR 47 HG23 0.00 0.06 -0.03 -0.04 1.22 1.21 1v1cA16 LYS 48 H -0.00 0.19 0.16 -0.55 8.42 8.20 1v1cA16 LYS 48 HA -0.01 0.17 0.47 -0.75 4.32 4.21 1v1cA16 LYS 48 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 1v1cA16 LYS 48 HB3 -0.00 0.03 0.17 -0.04 1.79 1.95 1v1cA16 LYS 48 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 1v1cA16 LYS 48 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.45 1v1cA16 LYS 48 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1v1cA16 LYS 48 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1v1cA16 LYS 48 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1v1cA16 LYS 48 HE3 -0.00 0.00 0.04 -0.04 2.99 2.98 1v1cA16 SER 49 H -0.00 -0.22 -0.59 -0.55 8.46 7.10 1v1cA16 SER 49 HA -0.00 0.20 0.64 -0.75 4.49 4.58 1v1cA16 SER 49 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 1v1cA16 SER 49 HB3 -0.00 0.05 -0.16 -0.04 3.93 3.78 1v1cA16 SER 50 H -0.00 -0.16 -0.11 -0.55 8.46 7.64 1v1cA16 SER 50 HA -0.00 0.28 0.99 -0.75 4.49 5.00 1v1cA16 SER 50 HB2 -0.00 -0.24 0.22 -0.04 3.95 3.89 1v1cA16 SER 50 HB3 -0.00 0.15 0.06 -0.04 3.93 4.10 1v1cA16 PRO 51 HA -0.01 0.06 0.39 -0.51 4.44 4.36 1v1cA16 PRO 51 HB2 -0.01 0.10 -0.06 -0.04 2.28 2.26 1v1cA16 PRO 51 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1v1cA16 PRO 51 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 1v1cA16 PRO 51 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 1v1cA16 PRO 51 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 1v1cA16 PRO 51 HD3 -0.00 0.20 0.09 -0.04 3.65 3.89 1v1cA16 SER 52 H -0.02 0.08 0.16 -0.55 8.46 8.14 1v1cA16 SER 52 HA -0.03 0.15 0.61 -0.75 4.49 4.47 1v1cA16 SER 52 HB2 -0.05 0.06 0.04 -0.04 3.95 3.96 1v1cA16 SER 52 HB3 -0.04 0.01 0.15 -0.04 3.93 4.02 1v1cA16 ARG 53 H -0.03 0.26 0.25 -0.55 8.46 8.39 1v1cA16 ARG 53 HA -0.03 0.18 0.93 -0.75 4.34 4.66 1v1cA16 ARG 53 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 1v1cA16 ARG 53 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.77 1v1cA16 ARG 53 HG2 -0.01 0.17 -0.33 -0.04 1.67 1.46 1v1cA16 ARG 53 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.54 1v1cA16 ARG 53 HD2 -0.01 0.16 -0.19 -0.04 3.22 3.14 1v1cA16 ARG 53 HD3 -0.00 -0.03 -0.15 -0.04 3.22 2.99 1v1cA16 GLN 54 H -0.04 0.23 0.16 -0.55 8.47 8.27 1v1cA16 GLN 54 HA -0.09 0.18 1.02 -0.75 4.36 4.72 1v1cA16 GLN 54 HB2 -0.19 0.01 -0.10 -0.04 2.15 1.83 1v1cA16 GLN 54 HB3 -0.11 0.02 -0.18 -0.04 2.02 1.70 1v1cA16 GLN 54 HG2 -0.07 -0.05 0.01 -0.04 2.40 2.25 1v1cA16 GLN 54 HG3 -0.11 -0.00 -0.01 -0.04 2.39 2.22 1v1cA16 GLN 54 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 1v1cA16 GLN 54 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 1v1cA16 GLY 55 H -0.11 0.56 0.32 -0.55 8.43 8.65 1v1cA16 GLY 55 HA2 0.01 -0.02 0.19 -0.51 4.01 3.68 1v1cA16 GLY 55 HA3 -0.09 0.19 0.73 -0.51 4.01 4.34 1v1cA16 TRP 56 H 0.25 0.37 0.26 -0.55 7.97 8.30 1v1cA16 TRP 56 HA 0.07 0.22 0.66 -0.75 4.62 4.81 1v1cA16 TRP 56 HB2 0.04 0.01 0.11 -0.04 3.23 3.35 1v1cA16 TRP 56 HB3 0.05 -0.02 -0.03 -0.04 3.23 3.19 1v1cA16 TRP 56 HD1 0.04 0.29 0.18 -0.04 7.22 7.68 1v1cA16 TRP 56 HE1 0.03 -0.01 0.02 -0.04 10.20 10.20 1v1cA16 TRP 56 HE3 0.14 0.02 -0.55 -0.04 7.59 7.15 1v1cA16 TRP 56 HZ2 0.05 0.00 -0.03 -0.04 7.44 7.42 1v1cA16 TRP 56 HZ3 0.17 -0.01 -0.05 -0.04 7.13 7.21 1v1cA16 TRP 56 HH2 0.08 -0.01 -0.02 -0.04 7.19 7.19 1v1cA16 VAL 57 H 0.20 0.43 0.39 -0.55 8.24 8.71 1v1cA16 VAL 57 HA -0.10 0.19 0.90 -0.75 4.13 4.37 1v1cA16 VAL 57 HB -0.22 -0.07 0.03 -0.04 2.12 1.82 1v1cA16 VAL 57 HG13 -0.04 0.06 -0.22 -0.04 0.97 0.73 1v1cA16 VAL 57 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 1v1cA16 SER 58 H -0.36 0.14 0.12 -0.55 8.46 7.82 1v1cA16 SER 58 HA -0.12 0.43 0.99 -0.75 4.49 5.03 1v1cA16 SER 58 HB2 0.16 -0.05 0.18 -0.04 3.95 4.19 1v1cA16 SER 58 HB3 0.08 -0.01 0.10 -0.04 3.93 4.06 1v1cA16 PRO 59 HA -0.21 0.05 0.38 -0.51 4.44 4.14 1v1cA16 PRO 59 HB2 -0.60 0.05 0.01 -0.04 2.28 1.69 1v1cA16 PRO 59 HB3 -0.58 -0.00 0.03 -0.04 2.02 1.44 1v1cA16 PRO 59 HG2 -0.76 0.11 0.04 -0.04 2.03 1.38 1v1cA16 PRO 59 HG3 -2.11 0.00 -0.04 -0.04 2.03 -0.15 1v1cA16 PRO 59 HD2 -0.39 0.38 0.28 -0.04 3.68 3.91 1v1cA16 PRO 59 HD3 -0.45 0.12 0.18 -0.04 3.65 3.45 1v1cA16 ALA 60 H -0.23 0.12 -0.53 -0.55 8.40 7.21 1v1cA16 ALA 60 HA -0.27 0.14 0.47 -0.75 4.34 3.94 1v1cA16 ALA 60 HB3 -0.38 0.01 0.05 -0.04 1.41 1.06 1v1cA16 TYR 61 H -0.06 0.21 -0.50 -0.55 8.29 7.39 1v1cA16 TYR 61 HA -0.03 0.22 0.80 -0.75 4.56 4.80 1v1cA16 TYR 61 HB2 -0.03 0.06 -0.01 -0.04 3.06 3.04 1v1cA16 TYR 61 HB3 0.04 -0.10 0.06 -0.04 2.98 2.94 1v1cA16 TYR 61 HD2 0.01 -0.00 -0.04 -0.04 7.15 7.08 1v1cA16 TYR 61 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 1v1cA16 LEU 62 H -0.08 0.17 -0.20 -0.55 8.37 7.71 1v1cA16 LEU 62 HA 0.02 0.15 0.88 -0.75 4.35 4.66 1v1cA16 LEU 62 HB2 -0.11 -0.04 0.04 -0.04 1.64 1.48 1v1cA16 LEU 62 HB3 -0.15 0.05 -0.13 -0.04 1.64 1.38 1v1cA16 LEU 62 HG 0.12 -0.01 -0.28 -0.04 1.64 1.43 1v1cA16 LEU 62 HD13 0.02 0.04 -0.30 -0.04 0.93 0.65 1v1cA16 LEU 62 HD23 0.19 0.00 -0.18 -0.04 0.89 0.85 1v1cA16 ASP 63 H 0.04 0.23 0.20 -0.55 8.40 8.32 1v1cA16 ASP 63 HA -0.04 0.20 0.86 -0.75 4.63 4.89 1v1cA16 ASP 63 HB2 0.02 0.02 -0.01 -0.04 2.71 2.70 1v1cA16 ASP 63 HB3 0.07 -0.03 0.08 -0.04 2.70 2.78 1v1cA16 ARG 64 H 0.03 0.15 0.12 -0.55 8.46 8.21 1v1cA16 ARG 64 HA 0.41 0.07 0.50 -0.75 4.34 4.56 1v1cA16 ARG 64 HB2 0.10 0.03 0.04 -0.04 1.90 2.03 1v1cA16 ARG 64 HB3 0.09 -0.01 0.14 -0.04 1.80 1.98 1v1cA16 ARG 64 HG2 0.13 -0.02 -0.30 -0.04 1.67 1.44 1v1cA16 ARG 64 HG3 0.28 0.00 -0.10 -0.04 1.67 1.81 1v1cA16 ARG 64 HD2 0.10 0.02 -0.08 -0.04 3.22 3.22 1v1cA16 ARG 64 HD3 0.13 0.01 -0.05 -0.04 3.22 3.27 1v1cA16 ARG 65 H 0.29 0.25 0.04 -0.55 8.46 8.49 1v1cA16 ARG 65 HA 0.10 0.10 0.80 -0.75 4.34 4.58 1v1cA16 ARG 65 HB2 0.13 -0.01 -0.17 -0.04 1.90 1.81 1v1cA16 ARG 65 HB3 0.16 0.20 0.17 -0.04 1.80 2.29 1v1cA16 ARG 65 HG2 0.07 -0.03 -0.28 -0.04 1.67 1.38 1v1cA16 ARG 65 HG3 0.07 -0.00 -0.05 -0.04 1.67 1.65 1v1cA16 ARG 65 HD2 0.12 -0.01 -0.06 -0.04 3.22 3.23 1v1cA16 ARG 65 HD3 0.18 0.00 -0.07 -0.04 3.22 3.29 1v1cA16 LEU 66 H 0.06 0.23 0.09 -0.55 8.37 8.20 1v1cA16 LEU 66 HA 0.02 0.14 0.94 -0.75 4.35 4.70 1v1cA16 LEU 66 HB2 0.01 0.11 0.05 -0.04 1.64 1.78 1v1cA16 LEU 66 HB3 0.04 -0.02 -0.13 -0.04 1.64 1.48 1v1cA16 LEU 66 HG 0.03 0.03 -0.10 -0.04 1.64 1.56 1v1cA16 LEU 66 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 1v1cA16 LEU 66 HD23 0.01 -0.01 -0.44 -0.04 0.89 0.41 1v1cA16 LYS 67 H 0.01 0.16 0.12 -0.55 8.42 8.15 1v1cA16 LYS 67 HA 0.00 0.02 0.46 -0.75 4.32 4.05 1v1cA16 LYS 67 HB2 -0.01 0.01 0.12 -0.04 1.87 1.94 1v1cA16 LYS 67 HB3 -0.00 0.03 0.16 -0.04 1.79 1.93 1v1cA16 LYS 67 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.23 1v1cA16 LYS 67 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 1v1cA16 LYS 67 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1v1cA16 LYS 67 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1v1cA16 LYS 67 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1v1cA16 LYS 67 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1v1cA16 LEU 68 H 0.01 0.14 0.15 -0.55 8.37 8.12 1v1cA16 LEU 68 HA 0.00 0.17 0.33 -0.75 4.35 4.10 1v1cA16 LEU 68 HB2 0.01 -0.02 0.12 -0.04 1.64 1.70 1v1cA16 LEU 68 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 1v1cA16 LEU 68 HG 0.01 0.04 -0.02 -0.04 1.64 1.64 1v1cA16 LEU 68 HD13 0.02 0.02 0.12 -0.04 0.93 1.04 1v1cA16 LEU 68 HD23 0.01 -0.01 0.02 -0.04 0.89 0.88