============================================================================= 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 8.557 4.607 -7.859 -99.200 -91.000 TYR 5 0.840 3.177 6.360 1.791 -99.200 -91.000 TYR 11 0.840 -7.270 -0.820 4.536 -99.200 -91.000 TYR 28 0.840 8.118 -3.097 6.158 -99.200 -91.000 HIS 36 0.900 -10.180 9.783 -8.343 -99.200 -91.000 TRP 40 1.040 -2.977 9.564 -2.792 -99.200 -91.000 TRP6 40 1.020 -1.585 10.391 -1.075 -99.200 -91.000 TRP 56 1.040 -6.775 1.615 -6.986 -99.200 -91.000 TRP6 56 1.020 -6.054 3.746 -7.699 -99.200 -91.000 TYR 61 0.840 -7.062 4.088 8.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1cA12 ILE 1 HA -0.32 -0.06 0.16 -0.75 4.18 3.21 1v1cA12 ILE 1 HB -0.04 -0.18 0.16 -0.04 1.89 1.79 1v1cA12 ILE 1 HG12 -0.05 -0.05 0.02 -0.04 1.49 1.37 1v1cA12 ILE 1 HG13 -0.03 0.30 -0.15 -0.04 1.21 1.29 1v1cA12 ILE 1 HG23 -0.07 -0.01 0.05 -0.04 0.93 0.87 1v1cA12 ILE 1 HD13 0.00 -0.04 0.01 -0.04 0.88 0.82 1v1cA12 PHE 2 H -0.19 0.00 0.10 -0.55 8.34 7.70 1v1cA12 PHE 2 HA -0.04 0.14 0.44 -0.75 4.62 4.41 1v1cA12 PHE 2 HB2 -0.03 -0.08 0.04 -0.04 3.15 3.04 1v1cA12 PHE 2 HB3 -0.02 0.06 0.19 -0.04 3.06 3.26 1v1cA12 PHE 2 HD2 -0.03 0.14 0.14 -0.04 7.28 7.49 1v1cA12 PHE 2 HE2 -0.03 -0.00 0.04 -0.04 7.38 7.34 1v1cA12 PHE 2 HZ -0.02 -0.03 0.00 -0.04 7.32 7.23 1v1cA12 ASP 3 H 0.15 0.15 0.22 -0.55 8.40 8.38 1v1cA12 ASP 3 HA -0.09 0.22 0.97 -0.75 4.63 4.97 1v1cA12 ASP 3 HB2 -0.07 -0.04 0.15 -0.04 2.71 2.71 1v1cA12 ASP 3 HB3 -0.46 -0.01 -0.05 -0.04 2.70 2.13 1v1cA12 ILE 4 H -0.09 0.25 0.11 -0.55 8.25 7.97 1v1cA12 ILE 4 HA 0.03 0.16 0.29 -0.75 4.18 3.90 1v1cA12 ILE 4 HB -0.02 0.08 0.14 -0.04 1.89 2.05 1v1cA12 ILE 4 HG12 0.02 -0.06 -0.09 -0.04 1.49 1.32 1v1cA12 ILE 4 HG13 0.00 -0.02 -0.05 -0.04 1.21 1.11 1v1cA12 ILE 4 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.73 1v1cA12 ILE 4 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1v1cA12 TYR 5 H 0.23 0.61 0.27 -0.55 8.29 8.85 1v1cA12 TYR 5 HA 0.08 0.28 0.80 -0.75 4.56 4.97 1v1cA12 TYR 5 HB2 0.06 0.04 0.05 -0.04 3.06 3.16 1v1cA12 TYR 5 HB3 0.06 -0.14 -0.04 -0.04 2.98 2.82 1v1cA12 TYR 5 HD2 0.09 0.02 -0.34 -0.04 7.15 6.88 1v1cA12 TYR 5 HE2 0.15 -0.03 -0.04 -0.04 6.85 6.89 1v1cA12 VAL 6 H 0.18 0.29 0.29 -0.55 8.24 8.45 1v1cA12 VAL 6 HA 0.09 0.38 0.99 -0.75 4.13 4.83 1v1cA12 VAL 6 HB 0.26 0.02 0.01 -0.04 2.12 2.36 1v1cA12 VAL 6 HG13 0.11 0.01 0.03 -0.04 0.97 1.08 1v1cA12 VAL 6 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1v1cA12 VAL 7 H -0.07 0.54 0.31 -0.55 8.24 8.47 1v1cA12 VAL 7 HA 0.02 0.19 0.74 -0.75 4.13 4.32 1v1cA12 VAL 7 HB -0.05 -0.23 0.34 -0.04 2.12 2.14 1v1cA12 VAL 7 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 1v1cA12 VAL 7 HG23 -0.02 0.07 -0.05 -0.04 0.95 0.92 1v1cA12 THR 8 H 0.05 0.41 0.24 -0.55 8.28 8.43 1v1cA12 THR 8 HA 0.01 0.18 0.89 -0.75 4.39 4.72 1v1cA12 THR 8 HB 0.04 0.00 0.15 -0.04 4.32 4.47 1v1cA12 THR 8 HG23 0.04 0.02 -0.20 -0.04 1.22 1.05 1v1cA12 ALA 9 H 0.04 0.08 -0.03 -0.55 8.40 7.93 1v1cA12 ALA 9 HA 0.03 0.27 0.89 -0.75 4.34 4.78 1v1cA12 ALA 9 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1v1cA12 ASP 10 H 0.01 0.07 -0.27 -0.55 8.40 7.66 1v1cA12 ASP 10 HA 0.00 -0.09 0.28 -0.75 4.63 4.06 1v1cA12 ASP 10 HB2 -0.01 0.01 -0.15 -0.04 2.71 2.52 1v1cA12 ASP 10 HB3 -0.03 0.13 0.19 -0.04 2.70 2.95 1v1cA12 TYR 11 H -0.04 0.52 0.31 -0.55 8.29 8.53 1v1cA12 TYR 11 HA -0.19 -0.00 0.34 -0.75 4.56 3.95 1v1cA12 TYR 11 HB2 -0.18 -0.06 -0.27 -0.04 3.06 2.51 1v1cA12 TYR 11 HB3 -0.08 0.18 0.04 -0.04 2.98 3.09 1v1cA12 TYR 11 HD2 -0.20 0.03 -0.01 -0.04 7.15 6.93 1v1cA12 TYR 11 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.82 1v1cA12 LEU 12 H -0.23 0.11 0.08 -0.55 8.37 7.79 1v1cA12 LEU 12 HA -0.14 0.26 0.97 -0.75 4.35 4.69 1v1cA12 LEU 12 HB2 -0.07 -0.01 -0.08 -0.04 1.64 1.44 1v1cA12 LEU 12 HB3 -0.11 -0.06 0.08 -0.04 1.64 1.52 1v1cA12 LEU 12 HG -0.08 0.19 -0.16 -0.04 1.64 1.55 1v1cA12 LEU 12 HD13 -0.04 -0.00 0.08 -0.04 0.93 0.92 1v1cA12 LEU 12 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.76 1v1cA12 PRO 13 HA -0.22 0.02 0.33 -0.51 4.44 4.06 1v1cA12 PRO 13 HB2 -0.06 0.04 -0.09 -0.04 2.28 2.12 1v1cA12 PRO 13 HB3 -0.08 -0.00 -0.05 -0.04 2.02 1.84 1v1cA12 PRO 13 HG2 -0.03 0.02 -0.04 -0.04 2.03 1.93 1v1cA12 PRO 13 HG3 -0.09 0.09 -0.08 -0.04 2.03 1.91 1v1cA12 PRO 13 HD2 -0.08 0.09 0.20 -0.04 3.68 3.86 1v1cA12 PRO 13 HD3 -0.12 0.25 0.25 -0.04 3.65 3.99 1v1cA12 LEU 14 H -0.10 0.14 0.05 -0.55 8.37 7.91 1v1cA12 LEU 14 HA -0.06 0.19 0.94 -0.75 4.35 4.67 1v1cA12 LEU 14 HB2 -0.06 -0.03 0.19 -0.04 1.64 1.70 1v1cA12 LEU 14 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.60 1v1cA12 LEU 14 HG -0.10 0.12 -0.13 -0.04 1.64 1.49 1v1cA12 LEU 14 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1v1cA12 LEU 14 HD23 -0.06 0.03 -0.04 -0.04 0.89 0.78 1v1cA12 GLY 15 H -0.04 0.27 0.02 -0.55 8.43 8.13 1v1cA12 GLY 15 HA2 -0.02 0.17 0.92 -0.51 4.01 4.57 1v1cA12 GLY 15 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 1v1cA12 ALA 16 H -0.02 0.20 0.05 -0.55 8.40 8.09 1v1cA12 ALA 16 HA -0.01 0.20 0.92 -0.75 4.34 4.70 1v1cA12 ALA 16 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1v1cA12 GLU 17 H -0.00 0.21 -0.04 -0.55 8.60 8.22 1v1cA12 GLU 17 HA 0.00 0.15 0.79 -0.75 4.29 4.47 1v1cA12 GLU 17 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.03 1v1cA12 GLU 17 HB3 0.03 0.09 -0.07 -0.04 1.99 2.00 1v1cA12 GLU 17 HG2 -0.02 0.00 -0.11 -0.04 2.34 2.17 1v1cA12 GLU 17 HG3 -0.01 0.05 -0.09 -0.04 2.34 2.25 1v1cA12 GLN 18 H 0.01 0.17 0.16 -0.55 8.47 8.26 1v1cA12 GLN 18 HA 0.03 0.17 0.84 -0.75 4.36 4.65 1v1cA12 GLN 18 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 1v1cA12 GLN 18 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 1v1cA12 GLN 18 HG2 0.01 0.03 -0.09 -0.04 2.40 2.32 1v1cA12 GLN 18 HG3 0.00 0.02 -0.06 -0.04 2.39 2.32 1v1cA12 GLN 18 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 1v1cA12 GLN 18 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1v1cA12 ASP 19 H 0.07 0.17 0.17 -0.55 8.40 8.27 1v1cA12 ASP 19 HA 0.15 0.05 0.35 -0.75 4.63 4.43 1v1cA12 ASP 19 HB2 0.06 0.20 -0.07 -0.04 2.71 2.86 1v1cA12 ASP 19 HB3 0.28 -0.02 0.22 -0.04 2.70 3.14 1v1cA12 ALA 20 H 0.09 0.03 -0.69 -0.55 8.40 7.28 1v1cA12 ALA 20 HA 0.18 0.25 0.87 -0.75 4.34 4.89 1v1cA12 ALA 20 HB3 0.10 0.02 -0.16 -0.04 1.41 1.32 1v1cA12 ILE 21 H 0.13 0.29 0.04 -0.55 8.25 8.16 1v1cA12 ILE 21 HA 0.06 0.13 0.89 -0.75 4.18 4.51 1v1cA12 ILE 21 HB 0.04 -0.01 -0.26 -0.04 1.89 1.62 1v1cA12 ILE 21 HG12 0.03 0.32 -0.23 -0.04 1.49 1.57 1v1cA12 ILE 21 HG13 0.03 -0.08 -0.00 -0.04 1.21 1.11 1v1cA12 ILE 21 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.80 1v1cA12 ILE 21 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.65 1v1cA12 THR 22 H 0.04 0.09 0.09 -0.55 8.28 7.95 1v1cA12 THR 22 HA 0.05 0.06 0.45 -0.75 4.39 4.19 1v1cA12 THR 22 HB 0.01 -0.02 0.11 -0.04 4.32 4.39 1v1cA12 THR 22 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1v1cA12 LEU 23 H 0.06 0.26 0.30 -0.55 8.37 8.44 1v1cA12 LEU 23 HA 0.03 0.10 0.76 -0.75 4.35 4.48 1v1cA12 LEU 23 HB2 0.20 0.16 0.09 -0.04 1.64 2.04 1v1cA12 LEU 23 HB3 0.05 -0.08 0.05 -0.04 1.64 1.62 1v1cA12 LEU 23 HG 0.10 0.16 -0.51 -0.04 1.64 1.34 1v1cA12 LEU 23 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1v1cA12 LEU 23 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1v1cA12 ARG 24 H -0.01 0.17 0.16 -0.55 8.46 8.23 1v1cA12 ARG 24 HA -0.00 0.18 0.87 -0.75 4.34 4.63 1v1cA12 ARG 24 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.77 1v1cA12 ARG 24 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 1v1cA12 ARG 24 HG2 -0.01 0.07 -0.12 -0.04 1.67 1.58 1v1cA12 ARG 24 HG3 -0.00 -0.08 -0.51 -0.04 1.67 1.04 1v1cA12 ARG 24 HD2 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1v1cA12 ARG 24 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.11 1v1cA12 GLU 25 H -0.01 0.13 0.12 -0.55 8.60 8.29 1v1cA12 GLU 25 HA -0.02 -0.01 0.42 -0.75 4.29 3.91 1v1cA12 GLU 25 HB2 -0.01 -0.11 0.11 -0.04 2.09 2.04 1v1cA12 GLU 25 HB3 -0.01 0.02 0.19 -0.04 1.99 2.14 1v1cA12 GLU 25 HG2 -0.01 0.07 -0.16 -0.04 2.34 2.20 1v1cA12 GLU 25 HG3 -0.00 -0.09 -0.06 -0.04 2.34 2.15 1v1cA12 GLY 26 H -0.09 0.16 0.56 -0.55 8.43 8.52 1v1cA12 GLY 26 HA2 -0.11 0.17 0.97 -0.51 4.01 4.52 1v1cA12 GLY 26 HA3 -0.15 -0.01 0.36 -0.51 4.01 3.70 1v1cA12 GLN 27 H -0.18 0.04 0.42 -0.55 8.47 8.20 1v1cA12 GLN 27 HA -0.35 0.18 0.90 -0.75 4.36 4.33 1v1cA12 GLN 27 HB2 -0.09 0.13 0.27 -0.04 2.15 2.41 1v1cA12 GLN 27 HB3 -0.07 0.04 0.01 -0.04 2.02 1.96 1v1cA12 GLN 27 HG2 -0.07 0.01 -0.03 -0.04 2.40 2.27 1v1cA12 GLN 27 HG3 -0.03 -0.02 0.07 -0.04 2.39 2.36 1v1cA12 GLN 27 HE21 0.02 0.02 0.06 -0.04 6.97 7.02 1v1cA12 GLN 27 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1v1cA12 TYR 28 H -0.07 0.21 0.24 -0.55 8.29 8.11 1v1cA12 TYR 28 HA 0.04 0.35 0.97 -0.75 4.56 5.17 1v1cA12 TYR 28 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1v1cA12 TYR 28 HB3 0.01 0.00 -0.05 -0.04 2.98 2.91 1v1cA12 TYR 28 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1v1cA12 TYR 28 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1v1cA12 VAL 29 H 0.16 0.42 0.14 -0.55 8.24 8.41 1v1cA12 VAL 29 HA 0.06 -0.03 0.73 -0.75 4.13 4.14 1v1cA12 VAL 29 HB 0.04 0.06 -0.13 -0.04 2.12 2.05 1v1cA12 VAL 29 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.90 1v1cA12 VAL 29 HG23 0.02 0.08 -0.54 -0.04 0.95 0.47 1v1cA12 GLU 30 H 0.02 0.15 0.16 -0.55 8.60 8.38 1v1cA12 GLU 30 HA 0.07 0.17 0.23 -0.75 4.29 4.00 1v1cA12 GLU 30 HB2 0.04 -0.02 -0.06 -0.04 2.09 2.00 1v1cA12 GLU 30 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 1v1cA12 GLU 30 HG2 -0.09 0.08 0.13 -0.04 2.34 2.42 1v1cA12 GLU 30 HG3 -0.22 -0.01 -0.20 -0.04 2.34 1.87 1v1cA12 VAL 31 H 0.16 0.12 0.23 -0.55 8.24 8.21 1v1cA12 VAL 31 HA 0.08 0.12 0.90 -0.75 4.13 4.48 1v1cA12 VAL 31 HB 0.47 0.04 0.08 -0.04 2.12 2.67 1v1cA12 VAL 31 HG13 0.22 -0.02 0.08 -0.04 0.97 1.20 1v1cA12 VAL 31 HG23 0.11 0.02 -0.16 -0.04 0.95 0.88 1v1cA12 LEU 32 H -0.04 0.62 0.32 -0.55 8.37 8.73 1v1cA12 LEU 32 HA 0.02 0.14 0.83 -0.75 4.35 4.58 1v1cA12 LEU 32 HB2 -0.14 -0.05 0.06 -0.04 1.64 1.47 1v1cA12 LEU 32 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 1v1cA12 LEU 32 HG -0.18 -0.06 -0.14 -0.04 1.64 1.22 1v1cA12 LEU 32 HD13 -0.15 -0.00 -0.14 -0.04 0.93 0.60 1v1cA12 LEU 32 HD23 -0.36 0.02 -0.09 -0.04 0.89 0.42 1v1cA12 ASP 33 H -0.09 0.16 0.19 -0.55 8.40 8.12 1v1cA12 ASP 33 HA -0.04 0.21 0.92 -0.75 4.63 4.97 1v1cA12 ASP 33 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.66 1v1cA12 ASP 33 HB3 0.00 -0.08 0.06 -0.04 2.70 2.64 1v1cA12 ALA 34 H -0.09 0.07 0.10 -0.55 8.40 7.93 1v1cA12 ALA 34 HA -0.44 0.17 0.64 -0.75 4.34 3.96 1v1cA12 ALA 34 HB3 -0.36 -0.03 0.05 -0.04 1.41 1.03 1v1cA12 ALA 35 H 0.02 -0.00 0.07 -0.55 8.40 7.93 1v1cA12 ALA 35 HA -0.06 -0.10 0.40 -0.75 4.34 3.83 1v1cA12 ALA 35 HB3 0.22 0.05 0.01 -0.04 1.41 1.65 1v1cA12 HIS 36 H -0.03 -0.01 0.06 -0.55 8.41 7.88 1v1cA12 HIS 36 HA 0.11 0.00 0.42 -0.75 4.63 4.40 1v1cA12 HIS 36 HB2 0.07 0.40 0.22 -0.04 3.26 3.91 1v1cA12 HIS 36 HB3 0.03 -0.11 0.10 -0.04 3.20 3.17 1v1cA12 HIS 36 HD2 0.03 -0.00 0.06 -0.04 6.97 7.01 1v1cA12 HIS 36 HE1 -0.08 0.01 -0.03 -0.04 7.75 7.60 1v1cA12 PRO 37 HA 0.58 0.08 0.20 -0.51 4.44 4.79 1v1cA12 PRO 37 HB2 0.08 0.03 -0.05 -0.04 2.28 2.30 1v1cA12 PRO 37 HB3 0.19 0.05 0.05 -0.04 2.02 2.26 1v1cA12 PRO 37 HG2 0.12 0.05 0.05 -0.04 2.03 2.21 1v1cA12 PRO 37 HG3 0.21 0.03 0.04 -0.04 2.03 2.27 1v1cA12 PRO 37 HD2 0.16 0.10 0.17 -0.04 3.68 4.07 1v1cA12 PRO 37 HD3 0.20 0.04 0.18 -0.04 3.65 4.02 1v1cA12 LEU 38 H 0.08 -0.03 -0.50 -0.55 8.37 7.38 1v1cA12 LEU 38 HA -0.09 0.01 0.36 -0.75 4.35 3.87 1v1cA12 LEU 38 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1v1cA12 LEU 38 HB3 -0.05 0.02 -0.03 -0.04 1.64 1.54 1v1cA12 LEU 38 HG -0.04 0.01 0.01 -0.04 1.64 1.58 1v1cA12 LEU 38 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 1v1cA12 LEU 38 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.78 1v1cA12 ARG 39 H 0.07 0.23 -0.03 -0.55 8.46 8.18 1v1cA12 ARG 39 HA -0.15 0.13 0.93 -0.75 4.34 4.50 1v1cA12 ARG 39 HB2 0.23 0.09 -0.00 -0.04 1.90 2.17 1v1cA12 ARG 39 HB3 0.04 -0.08 -0.20 -0.04 1.80 1.51 1v1cA12 ARG 39 HG2 0.02 -0.11 0.05 -0.04 1.67 1.58 1v1cA12 ARG 39 HG3 0.29 0.09 -0.10 -0.04 1.67 1.90 1v1cA12 ARG 39 HD2 0.15 0.02 -0.12 -0.04 3.22 3.22 1v1cA12 ARG 39 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 1v1cA12 TRP 40 H 0.08 0.16 0.25 -0.55 7.97 7.91 1v1cA12 TRP 40 HA 0.28 0.65 1.12 -0.75 4.62 5.92 1v1cA12 TRP 40 HB2 -0.02 -0.10 0.06 -0.04 3.23 3.14 1v1cA12 TRP 40 HB3 0.03 0.12 0.16 -0.04 3.23 3.50 1v1cA12 TRP 40 HD1 0.14 0.56 -0.49 -0.04 7.22 7.40 1v1cA12 TRP 40 HE1 0.06 -0.17 -0.32 -0.04 10.20 9.73 1v1cA12 TRP 40 HE3 -0.13 -0.00 -0.05 -0.04 7.59 7.37 1v1cA12 TRP 40 HZ2 0.02 -0.05 -0.05 -0.04 7.44 7.31 1v1cA12 TRP 40 HZ3 -0.05 -0.01 -0.04 -0.04 7.13 6.99 1v1cA12 TRP 40 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.10 1v1cA12 LEU 41 H 0.08 0.48 0.29 -0.55 8.37 8.68 1v1cA12 LEU 41 HA -0.95 0.07 0.58 -0.75 4.35 3.29 1v1cA12 LEU 41 HB2 -1.41 0.06 0.05 -0.04 1.64 0.30 1v1cA12 LEU 41 HB3 -0.34 -0.16 0.20 -0.04 1.64 1.30 1v1cA12 LEU 41 HG -0.39 -0.05 -0.25 -0.04 1.64 0.90 1v1cA12 LEU 41 HD13 -1.06 0.01 -0.10 -0.04 0.93 -0.27 1v1cA12 LEU 41 HD23 -0.23 -0.02 -0.06 -0.04 0.89 0.55 1v1cA12 VAL 42 H -0.35 0.35 0.23 -0.55 8.24 7.92 1v1cA12 VAL 42 HA -0.09 -0.04 0.93 -0.75 4.13 4.18 1v1cA12 VAL 42 HB 0.02 0.16 -0.11 -0.04 2.12 2.15 1v1cA12 VAL 42 HG13 0.07 -0.02 -0.30 -0.04 0.97 0.68 1v1cA12 VAL 42 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.87 1v1cA12 ARG 43 H -0.10 0.42 0.16 -0.55 8.46 8.39 1v1cA12 ARG 43 HA -0.09 0.13 1.09 -0.75 4.34 4.72 1v1cA12 ARG 43 HB2 -0.09 0.07 -0.12 -0.04 1.90 1.72 1v1cA12 ARG 43 HB3 -0.13 -0.06 -0.12 -0.04 1.80 1.45 1v1cA12 ARG 43 HG2 -0.19 -0.04 -0.03 -0.04 1.67 1.36 1v1cA12 ARG 43 HG3 -0.14 0.01 -0.01 -0.04 1.67 1.48 1v1cA12 ARG 43 HD2 -0.14 -0.02 -0.09 -0.04 3.22 2.92 1v1cA12 ARG 43 HD3 -0.24 -0.02 -0.08 -0.04 3.22 2.84 1v1cA12 THR 44 H -0.04 0.44 0.28 -0.55 8.28 8.41 1v1cA12 THR 44 HA 0.00 -0.02 0.61 -0.75 4.39 4.22 1v1cA12 THR 44 HB 0.01 0.07 0.07 -0.04 4.32 4.43 1v1cA12 THR 44 HG23 0.00 0.01 0.06 -0.04 1.22 1.24 1v1cA12 LYS 45 H 0.02 0.10 0.30 -0.55 8.42 8.29 1v1cA12 LYS 45 HA -0.03 0.07 0.49 -0.75 4.32 4.10 1v1cA12 LYS 45 HB2 0.03 -0.01 0.21 -0.04 1.87 2.06 1v1cA12 LYS 45 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 1v1cA12 LYS 45 HG2 -0.03 0.03 0.08 -0.04 1.46 1.50 1v1cA12 LYS 45 HG3 0.01 -0.12 0.19 -0.04 1.46 1.49 1v1cA12 LYS 45 HD2 0.01 -0.09 -0.00 -0.04 1.69 1.57 1v1cA12 LYS 45 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1v1cA12 LYS 45 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 1v1cA12 LYS 45 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1v1cA12 PRO 46 HA 0.00 0.08 0.37 -0.51 4.44 4.37 1v1cA12 PRO 46 HB2 -0.01 0.14 0.17 -0.04 2.28 2.54 1v1cA12 PRO 46 HB3 -0.01 0.00 -0.08 -0.04 2.02 1.89 1v1cA12 PRO 46 HG2 -0.01 0.01 0.00 -0.04 2.03 1.98 1v1cA12 PRO 46 HG3 -0.02 -0.04 0.09 -0.04 2.03 2.02 1v1cA12 PRO 46 HD2 -0.03 -0.00 0.22 -0.04 3.68 3.83 1v1cA12 PRO 46 HD3 -0.03 0.30 0.30 -0.04 3.65 4.18 1v1cA12 THR 47 H 0.00 0.21 0.23 -0.55 8.28 8.18 1v1cA12 THR 47 HA 0.00 0.28 0.86 -0.75 4.39 4.79 1v1cA12 THR 47 HB 0.01 -0.12 0.22 -0.04 4.32 4.38 1v1cA12 THR 47 HG23 0.02 0.05 -0.12 -0.04 1.22 1.13 1v1cA12 LYS 48 H 0.00 0.19 0.14 -0.55 8.42 8.21 1v1cA12 LYS 48 HA 0.00 0.20 0.60 -0.75 4.32 4.36 1v1cA12 LYS 48 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 1v1cA12 LYS 48 HB3 0.00 0.03 0.18 -0.04 1.79 1.97 1v1cA12 LYS 48 HG2 -0.00 0.05 0.01 -0.04 1.46 1.47 1v1cA12 LYS 48 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1v1cA12 LYS 48 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1v1cA12 LYS 48 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1v1cA12 LYS 48 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 1v1cA12 LYS 48 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1v1cA12 SER 49 H 0.00 -0.15 -0.46 -0.55 8.46 7.31 1v1cA12 SER 49 HA 0.00 0.16 0.46 -0.75 4.49 4.36 1v1cA12 SER 49 HB2 0.00 -0.05 -0.09 -0.04 3.95 3.78 1v1cA12 SER 49 HB3 0.00 0.01 0.15 -0.04 3.93 4.06 1v1cA12 SER 50 H 0.00 -0.02 -0.10 -0.55 8.46 7.80 1v1cA12 SER 50 HA 0.00 0.29 0.98 -0.75 4.49 5.01 1v1cA12 SER 50 HB2 0.01 -0.25 0.16 -0.04 3.95 3.82 1v1cA12 SER 50 HB3 0.01 0.17 0.03 -0.04 3.93 4.09 1v1cA12 PRO 51 HA -0.00 0.02 0.40 -0.51 4.44 4.35 1v1cA12 PRO 51 HB2 -0.00 0.08 -0.10 -0.04 2.28 2.22 1v1cA12 PRO 51 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1v1cA12 PRO 51 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1v1cA12 PRO 51 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1v1cA12 PRO 51 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 1v1cA12 PRO 51 HD3 0.00 0.17 0.10 -0.04 3.65 3.88 1v1cA12 SER 52 H -0.01 0.08 0.18 -0.55 8.46 8.17 1v1cA12 SER 52 HA -0.01 0.18 0.65 -0.75 4.49 4.55 1v1cA12 SER 52 HB2 -0.03 0.05 0.01 -0.04 3.95 3.94 1v1cA12 SER 52 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1v1cA12 ARG 53 H -0.02 0.29 0.22 -0.55 8.46 8.40 1v1cA12 ARG 53 HA -0.01 0.14 0.94 -0.75 4.34 4.65 1v1cA12 ARG 53 HB2 -0.00 0.01 0.08 -0.04 1.90 1.94 1v1cA12 ARG 53 HB3 0.00 0.01 -0.04 -0.04 1.80 1.73 1v1cA12 ARG 53 HG2 -0.00 -0.00 -0.59 -0.04 1.67 1.04 1v1cA12 ARG 53 HG3 0.00 -0.01 -0.10 -0.04 1.67 1.53 1v1cA12 ARG 53 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.07 1v1cA12 ARG 53 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1v1cA12 GLN 54 H -0.03 0.20 0.15 -0.55 8.47 8.25 1v1cA12 GLN 54 HA -0.08 0.17 1.20 -0.75 4.36 4.90 1v1cA12 GLN 54 HB2 -0.17 0.07 -0.08 -0.04 2.15 1.92 1v1cA12 GLN 54 HB3 -0.10 -0.05 -0.07 -0.04 2.02 1.77 1v1cA12 GLN 54 HG2 -0.05 -0.02 0.06 -0.04 2.40 2.35 1v1cA12 GLN 54 HG3 -0.07 0.01 0.05 -0.04 2.39 2.35 1v1cA12 GLN 54 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 1v1cA12 GLN 54 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.55 1v1cA12 GLY 55 H -0.10 0.48 0.32 -0.55 8.43 8.59 1v1cA12 GLY 55 HA2 0.03 -0.02 0.16 -0.51 4.01 3.67 1v1cA12 GLY 55 HA3 -0.02 0.14 0.71 -0.51 4.01 4.33 1v1cA12 TRP 56 H 0.35 0.42 0.27 -0.55 7.97 8.46 1v1cA12 TRP 56 HA 0.05 0.16 0.72 -0.75 4.62 4.80 1v1cA12 TRP 56 HB2 0.05 0.02 0.14 -0.04 3.23 3.40 1v1cA12 TRP 56 HB3 0.05 0.04 -0.03 -0.04 3.23 3.25 1v1cA12 TRP 56 HD1 0.04 0.24 0.20 -0.04 7.22 7.66 1v1cA12 TRP 56 HE1 0.04 -0.04 0.00 -0.04 10.20 10.17 1v1cA12 TRP 56 HE3 0.11 0.08 -0.48 -0.04 7.59 7.26 1v1cA12 TRP 56 HZ2 0.05 -0.05 -0.04 -0.04 7.44 7.36 1v1cA12 TRP 56 HZ3 0.15 0.44 0.10 -0.04 7.13 7.77 1v1cA12 TRP 56 HH2 0.05 -0.08 -0.05 -0.04 7.19 7.07 1v1cA12 VAL 57 H 0.12 0.36 0.30 -0.55 8.24 8.47 1v1cA12 VAL 57 HA 0.04 0.16 0.87 -0.75 4.13 4.45 1v1cA12 VAL 57 HB -0.35 -0.07 0.03 -0.04 2.12 1.69 1v1cA12 VAL 57 HG13 0.00 0.04 -0.28 -0.04 0.97 0.69 1v1cA12 VAL 57 HG23 -0.09 0.01 -0.20 -0.04 0.95 0.64 1v1cA12 SER 58 H -0.44 0.14 0.09 -0.55 8.46 7.71 1v1cA12 SER 58 HA -0.10 0.30 0.75 -0.75 4.49 4.69 1v1cA12 SER 58 HB2 0.03 -0.03 0.18 -0.04 3.95 4.09 1v1cA12 SER 58 HB3 0.09 -0.03 0.09 -0.04 3.93 4.04 1v1cA12 PRO 59 HA -0.33 0.06 0.38 -0.51 4.44 4.04 1v1cA12 PRO 59 HB2 -0.85 0.03 0.04 -0.04 2.28 1.46 1v1cA12 PRO 59 HB3 -0.64 0.02 0.09 -0.04 2.02 1.44 1v1cA12 PRO 59 HG2 -0.74 0.06 0.05 -0.04 2.03 1.36 1v1cA12 PRO 59 HG3 -1.39 0.06 0.01 -0.04 2.03 0.67 1v1cA12 PRO 59 HD2 -0.30 0.27 0.47 -0.04 3.68 4.07 1v1cA12 PRO 59 HD3 -0.30 0.23 0.48 -0.04 3.65 4.01 1v1cA12 ALA 60 H -0.26 0.09 -0.49 -0.55 8.40 7.20 1v1cA12 ALA 60 HA -0.27 0.14 0.46 -0.75 4.34 3.91 1v1cA12 ALA 60 HB3 -0.40 0.01 0.05 -0.04 1.41 1.03 1v1cA12 TYR 61 H -0.09 0.29 -0.38 -0.55 8.29 7.56 1v1cA12 TYR 61 HA -0.04 0.21 0.80 -0.75 4.56 4.79 1v1cA12 TYR 61 HB2 -0.12 0.08 0.00 -0.04 3.06 2.98 1v1cA12 TYR 61 HB3 -0.02 -0.12 0.11 -0.04 2.98 2.91 1v1cA12 TYR 61 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.08 1v1cA12 TYR 61 HE2 0.04 -0.00 -0.02 -0.04 6.85 6.82 1v1cA12 LEU 62 H -0.09 0.27 -0.41 -0.55 8.37 7.59 1v1cA12 LEU 62 HA 0.06 0.20 0.81 -0.75 4.35 4.67 1v1cA12 LEU 62 HB2 -0.26 0.02 0.09 -0.04 1.64 1.46 1v1cA12 LEU 62 HB3 -0.17 -0.03 -0.13 -0.04 1.64 1.28 1v1cA12 LEU 62 HG 0.05 0.01 -0.20 -0.04 1.64 1.46 1v1cA12 LEU 62 HD13 -0.10 0.07 -0.32 -0.04 0.93 0.54 1v1cA12 LEU 62 HD23 -0.24 -0.00 -0.15 -0.04 0.89 0.46 1v1cA12 ASP 63 H 0.20 0.22 0.18 -0.55 8.40 8.45 1v1cA12 ASP 63 HA 0.16 0.19 0.95 -0.75 4.63 5.17 1v1cA12 ASP 63 HB2 0.09 0.03 -0.07 -0.04 2.71 2.72 1v1cA12 ASP 63 HB3 0.11 -0.06 0.13 -0.04 2.70 2.85 1v1cA12 ARG 64 H 0.24 0.18 0.08 -0.55 8.46 8.40 1v1cA12 ARG 64 HA -0.27 0.03 0.34 -0.75 4.34 3.68 1v1cA12 ARG 64 HB2 0.31 0.02 0.06 -0.04 1.90 2.25 1v1cA12 ARG 64 HB3 0.10 -0.01 0.14 -0.04 1.80 1.99 1v1cA12 ARG 64 HG2 -0.04 -0.01 -0.29 -0.04 1.67 1.29 1v1cA12 ARG 64 HG3 -0.16 -0.00 -0.09 -0.04 1.67 1.38 1v1cA12 ARG 64 HD2 0.13 0.00 -0.03 -0.04 3.22 3.27 1v1cA12 ARG 64 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 1v1cA12 ARG 65 H -0.18 0.30 0.20 -0.55 8.46 8.22 1v1cA12 ARG 65 HA -0.02 0.11 0.87 -0.75 4.34 4.55 1v1cA12 ARG 65 HB2 0.01 0.09 0.15 -0.04 1.90 2.11 1v1cA12 ARG 65 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 1v1cA12 ARG 65 HG2 0.03 0.04 -0.08 -0.04 1.67 1.61 1v1cA12 ARG 65 HG3 0.05 0.06 -0.53 -0.04 1.67 1.21 1v1cA12 ARG 65 HD2 0.09 -0.04 -0.02 -0.04 3.22 3.21 1v1cA12 ARG 65 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 1v1cA12 LEU 66 H -0.03 0.25 0.16 -0.55 8.37 8.20 1v1cA12 LEU 66 HA -0.05 0.16 0.96 -0.75 4.35 4.67 1v1cA12 LEU 66 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.62 1v1cA12 LEU 66 HB3 -0.06 0.06 -0.11 -0.04 1.64 1.49 1v1cA12 LEU 66 HG -0.03 0.06 -0.04 -0.04 1.64 1.59 1v1cA12 LEU 66 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.93 1v1cA12 LEU 66 HD23 -0.02 -0.01 -0.25 -0.04 0.89 0.57 1v1cA12 LYS 67 H -0.04 0.18 0.14 -0.55 8.42 8.16 1v1cA12 LYS 67 HA -0.03 0.23 0.82 -0.75 4.32 4.59 1v1cA12 LYS 67 HB2 -0.04 0.00 0.05 -0.04 1.87 1.84 1v1cA12 LYS 67 HB3 -0.03 0.01 0.15 -0.04 1.79 1.88 1v1cA12 LYS 67 HG2 -0.05 0.05 -0.09 -0.04 1.46 1.34 1v1cA12 LYS 67 HG3 -0.06 -0.03 -0.12 -0.04 1.46 1.22 1v1cA12 LYS 67 HD2 -0.07 -0.00 -0.01 -0.04 1.69 1.56 1v1cA12 LYS 67 HD3 -0.06 -0.00 -0.00 -0.04 1.68 1.58 1v1cA12 LYS 67 HE2 -0.13 -0.00 -0.03 -0.04 2.99 2.79 1v1cA12 LYS 67 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.81 1v1cA12 LEU 68 H -0.03 0.02 -0.19 -0.55 8.37 7.62 1v1cA12 LEU 68 HA -0.02 0.14 0.29 -0.75 4.35 4.00 1v1cA12 LEU 68 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1v1cA12 LEU 68 HB3 -0.03 0.02 0.03 -0.04 1.64 1.63 1v1cA12 LEU 68 HG -0.02 -0.00 0.03 -0.04 1.64 1.60 1v1cA12 LEU 68 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1v1cA12 LEU 68 HD23 -0.03 0.02 0.02 -0.04 0.89 0.85