============================================================================= 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 8.312 4.958 -7.840 -99.200 -91.000 TYR 5 0.840 2.483 6.764 1.564 -99.200 -91.000 TYR 11 0.840 -7.606 -1.512 4.103 -99.200 -91.000 TYR 28 0.840 8.428 -1.902 6.218 -99.200 -91.000 HIS 36 0.900 -6.995 12.491 -8.401 -99.200 -91.000 TRP 40 1.040 -2.718 9.053 -3.411 -99.200 -91.000 TRP6 40 1.020 -1.766 9.785 -1.380 -99.200 -91.000 TRP 56 1.040 -6.801 1.334 -7.429 -99.200 -91.000 TRP6 56 1.020 -6.168 3.470 -8.206 -99.200 -91.000 TYR 61 0.840 -7.780 3.854 8.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1cA14 ILE 1 HA -0.17 -0.14 0.25 -0.75 4.18 3.37 1v1cA14 ILE 1 HB -0.09 -0.00 0.11 -0.04 1.89 1.86 1v1cA14 ILE 1 HG12 -0.08 0.01 0.06 -0.04 1.49 1.44 1v1cA14 ILE 1 HG13 -0.05 -0.03 0.05 -0.04 1.21 1.14 1v1cA14 ILE 1 HG23 -0.03 0.06 -0.03 -0.04 0.93 0.89 1v1cA14 ILE 1 HD13 -0.05 -0.01 0.05 -0.04 0.88 0.83 1v1cA14 PHE 2 H -0.03 0.00 0.08 -0.55 8.34 7.84 1v1cA14 PHE 2 HA -0.07 0.18 0.46 -0.75 4.62 4.43 1v1cA14 PHE 2 HB2 -0.05 -0.09 0.03 -0.04 3.15 3.00 1v1cA14 PHE 2 HB3 -0.05 -0.02 0.19 -0.04 3.06 3.14 1v1cA14 PHE 2 HD2 -0.05 0.07 0.10 -0.04 7.28 7.35 1v1cA14 PHE 2 HE2 -0.04 0.02 0.04 -0.04 7.38 7.35 1v1cA14 PHE 2 HZ -0.03 -0.03 0.00 -0.04 7.32 7.22 1v1cA14 ASP 3 H 0.13 0.14 0.18 -0.55 8.40 8.30 1v1cA14 ASP 3 HA -0.11 0.27 1.03 -0.75 4.63 5.06 1v1cA14 ASP 3 HB2 -0.12 0.08 -0.03 -0.04 2.71 2.59 1v1cA14 ASP 3 HB3 -0.15 -0.10 0.18 -0.04 2.70 2.60 1v1cA14 ILE 4 H -0.08 0.27 0.02 -0.55 8.25 7.91 1v1cA14 ILE 4 HA 0.04 0.13 0.25 -0.75 4.18 3.85 1v1cA14 ILE 4 HB 0.01 0.11 -0.01 -0.04 1.89 1.96 1v1cA14 ILE 4 HG12 0.03 -0.08 -0.18 -0.04 1.49 1.22 1v1cA14 ILE 4 HG13 0.01 -0.02 -0.16 -0.04 1.21 1.00 1v1cA14 ILE 4 HG23 0.13 -0.02 -0.30 -0.04 0.93 0.70 1v1cA14 ILE 4 HD13 -0.01 0.03 -0.19 -0.04 0.88 0.67 1v1cA14 TYR 5 H 0.25 0.57 0.29 -0.55 8.29 8.85 1v1cA14 TYR 5 HA 0.08 0.34 0.87 -0.75 4.56 5.09 1v1cA14 TYR 5 HB2 0.07 -0.00 0.10 -0.04 3.06 3.19 1v1cA14 TYR 5 HB3 0.08 -0.12 0.04 -0.04 2.98 2.94 1v1cA14 TYR 5 HD2 0.09 0.06 -0.16 -0.04 7.15 7.10 1v1cA14 TYR 5 HE2 0.08 -0.05 -0.07 -0.04 6.85 6.77 1v1cA14 VAL 6 H 0.15 0.25 0.25 -0.55 8.24 8.34 1v1cA14 VAL 6 HA -0.05 0.34 0.95 -0.75 4.13 4.62 1v1cA14 VAL 6 HB 0.11 0.03 -0.04 -0.04 2.12 2.18 1v1cA14 VAL 6 HG13 0.07 0.00 -0.00 -0.04 0.97 1.00 1v1cA14 VAL 6 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.53 1v1cA14 VAL 7 H -0.10 0.48 0.27 -0.55 8.24 8.33 1v1cA14 VAL 7 HA 0.04 0.20 0.72 -0.75 4.13 4.34 1v1cA14 VAL 7 HB -0.04 -0.16 0.28 -0.04 2.12 2.16 1v1cA14 VAL 7 HG13 0.04 -0.04 -0.19 -0.04 0.97 0.74 1v1cA14 VAL 7 HG23 0.00 0.07 -0.06 -0.04 0.95 0.91 1v1cA14 THR 8 H 0.06 0.42 0.23 -0.55 8.28 8.44 1v1cA14 THR 8 HA 0.01 0.18 0.87 -0.75 4.39 4.69 1v1cA14 THR 8 HB 0.03 0.01 0.15 -0.04 4.32 4.48 1v1cA14 THR 8 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1v1cA14 ALA 9 H 0.04 -0.07 -0.01 -0.55 8.40 7.82 1v1cA14 ALA 9 HA 0.03 0.25 0.90 -0.75 4.34 4.76 1v1cA14 ALA 9 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1v1cA14 ASP 10 H 0.02 -0.14 -0.09 -0.55 8.40 7.63 1v1cA14 ASP 10 HA 0.01 -0.12 0.36 -0.75 4.63 4.13 1v1cA14 ASP 10 HB2 -0.01 -0.02 -0.08 -0.04 2.71 2.56 1v1cA14 ASP 10 HB3 -0.04 0.28 0.13 -0.04 2.70 3.03 1v1cA14 TYR 11 H 0.10 0.23 0.06 -0.55 8.29 8.13 1v1cA14 TYR 11 HA -0.12 0.18 0.78 -0.75 4.56 4.65 1v1cA14 TYR 11 HB2 -0.05 -0.05 0.01 -0.04 3.06 2.93 1v1cA14 TYR 11 HB3 -0.03 -0.01 0.28 -0.04 2.98 3.19 1v1cA14 TYR 11 HD2 -0.08 -0.02 -0.01 -0.04 7.15 7.00 1v1cA14 TYR 11 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1v1cA14 LEU 12 H -0.21 0.34 0.01 -0.55 8.37 7.96 1v1cA14 LEU 12 HA -0.02 0.14 0.92 -0.75 4.35 4.64 1v1cA14 LEU 12 HB2 -0.05 -0.06 -0.11 -0.04 1.64 1.39 1v1cA14 LEU 12 HB3 -0.08 0.01 0.10 -0.04 1.64 1.64 1v1cA14 LEU 12 HG -0.01 -0.03 -0.03 -0.04 1.64 1.52 1v1cA14 LEU 12 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1v1cA14 LEU 12 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1v1cA14 PRO 13 HA -0.17 0.04 0.29 -0.51 4.44 4.09 1v1cA14 PRO 13 HB2 -0.00 0.01 -0.22 -0.04 2.28 2.03 1v1cA14 PRO 13 HB3 0.00 0.02 -0.11 -0.04 2.02 1.88 1v1cA14 PRO 13 HG2 0.09 -0.01 -0.15 -0.04 2.03 1.92 1v1cA14 PRO 13 HG3 0.16 0.06 -0.12 -0.04 2.03 2.09 1v1cA14 PRO 13 HD2 0.02 0.07 0.13 -0.04 3.68 3.86 1v1cA14 PRO 13 HD3 0.08 0.29 0.04 -0.04 3.65 4.03 1v1cA14 LEU 14 H -0.07 0.15 0.03 -0.55 8.37 7.92 1v1cA14 LEU 14 HA -0.04 0.19 0.92 -0.75 4.35 4.66 1v1cA14 LEU 14 HB2 -0.05 -0.03 0.20 -0.04 1.64 1.71 1v1cA14 LEU 14 HB3 -0.04 -0.00 0.05 -0.04 1.64 1.61 1v1cA14 LEU 14 HG -0.06 0.11 -0.16 -0.04 1.64 1.48 1v1cA14 LEU 14 HD13 -0.12 -0.04 -0.00 -0.04 0.93 0.73 1v1cA14 LEU 14 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 1v1cA14 GLY 15 H -0.02 0.26 -0.05 -0.55 8.43 8.08 1v1cA14 GLY 15 HA2 -0.01 0.18 0.96 -0.51 4.01 4.62 1v1cA14 GLY 15 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 1v1cA14 ALA 16 H -0.00 0.23 0.06 -0.55 8.40 8.15 1v1cA14 ALA 16 HA 0.01 0.16 0.92 -0.75 4.34 4.68 1v1cA14 ALA 16 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1v1cA14 GLU 17 H 0.02 0.17 0.07 -0.55 8.60 8.32 1v1cA14 GLU 17 HA 0.04 0.09 0.53 -0.75 4.29 4.20 1v1cA14 GLU 17 HB2 0.04 0.03 0.05 -0.04 2.09 2.17 1v1cA14 GLU 17 HB3 0.07 -0.02 -0.13 -0.04 1.99 1.87 1v1cA14 GLU 17 HG2 0.06 0.02 -0.17 -0.04 2.34 2.21 1v1cA14 GLU 17 HG3 0.05 -0.02 -0.20 -0.04 2.34 2.13 1v1cA14 GLN 18 H 0.05 0.20 0.10 -0.55 8.47 8.28 1v1cA14 GLN 18 HA 0.03 0.18 0.94 -0.75 4.36 4.75 1v1cA14 GLN 18 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 1v1cA14 GLN 18 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1v1cA14 GLN 18 HG2 0.01 0.03 -0.12 -0.04 2.40 2.28 1v1cA14 GLN 18 HG3 0.01 0.07 -0.17 -0.04 2.39 2.26 1v1cA14 GLN 18 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 1v1cA14 GLN 18 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1v1cA14 ASP 19 H 0.05 0.25 0.07 -0.55 8.40 8.22 1v1cA14 ASP 19 HA 0.12 0.06 0.34 -0.75 4.63 4.39 1v1cA14 ASP 19 HB2 0.00 0.20 -0.04 -0.04 2.71 2.84 1v1cA14 ASP 19 HB3 0.12 -0.04 0.23 -0.04 2.70 2.96 1v1cA14 ALA 20 H 0.09 -0.08 -0.64 -0.55 8.40 7.23 1v1cA14 ALA 20 HA 0.15 0.28 0.83 -0.75 4.34 4.85 1v1cA14 ALA 20 HB3 0.13 -0.01 -0.03 -0.04 1.41 1.45 1v1cA14 ILE 21 H 0.04 0.28 -0.03 -0.55 8.25 7.98 1v1cA14 ILE 21 HA 0.05 0.14 0.79 -0.75 4.18 4.41 1v1cA14 ILE 21 HB 0.01 0.02 -0.32 -0.04 1.89 1.56 1v1cA14 ILE 21 HG12 0.01 0.20 -0.29 -0.04 1.49 1.37 1v1cA14 ILE 21 HG13 0.02 -0.06 -0.00 -0.04 1.21 1.12 1v1cA14 ILE 21 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 1v1cA14 ILE 21 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.62 1v1cA14 THR 22 H 0.05 0.12 0.08 -0.55 8.28 7.98 1v1cA14 THR 22 HA 0.14 0.12 0.55 -0.75 4.39 4.45 1v1cA14 THR 22 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 1v1cA14 THR 22 HG23 0.04 0.00 -0.10 -0.04 1.22 1.13 1v1cA14 LEU 23 H 0.17 0.58 0.32 -0.55 8.37 8.89 1v1cA14 LEU 23 HA 0.03 0.13 0.91 -0.75 4.35 4.66 1v1cA14 LEU 23 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 1v1cA14 LEU 23 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1v1cA14 LEU 23 HG -0.03 0.11 -0.47 -0.04 1.64 1.21 1v1cA14 LEU 23 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.66 1v1cA14 LEU 23 HD23 -0.01 0.05 -0.09 -0.04 0.89 0.80 1v1cA14 ARG 24 H 0.01 0.19 0.09 -0.55 8.46 8.19 1v1cA14 ARG 24 HA 0.01 0.11 0.67 -0.75 4.34 4.38 1v1cA14 ARG 24 HB2 -0.00 0.01 -0.01 -0.04 1.90 1.86 1v1cA14 ARG 24 HB3 -0.00 0.08 -0.06 -0.04 1.80 1.78 1v1cA14 ARG 24 HG2 0.00 0.04 -0.06 -0.04 1.67 1.62 1v1cA14 ARG 24 HG3 0.01 0.02 -0.14 -0.04 1.67 1.52 1v1cA14 ARG 24 HD2 0.01 0.03 -0.13 -0.04 3.22 3.10 1v1cA14 ARG 24 HD3 0.02 -0.13 -0.16 -0.04 3.22 2.91 1v1cA14 GLU 25 H -0.00 0.15 0.13 -0.55 8.60 8.33 1v1cA14 GLU 25 HA -0.02 -0.03 0.40 -0.75 4.29 3.89 1v1cA14 GLU 25 HB2 -0.01 -0.12 0.03 -0.04 2.09 1.95 1v1cA14 GLU 25 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 1v1cA14 GLU 25 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.15 1v1cA14 GLU 25 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1v1cA14 GLY 26 H -0.09 0.12 0.53 -0.55 8.43 8.44 1v1cA14 GLY 26 HA2 -0.08 0.17 0.91 -0.51 4.01 4.51 1v1cA14 GLY 26 HA3 -0.16 0.01 0.34 -0.51 4.01 3.68 1v1cA14 GLN 27 H -0.15 0.08 0.37 -0.55 8.47 8.22 1v1cA14 GLN 27 HA -0.14 0.18 0.89 -0.75 4.36 4.53 1v1cA14 GLN 27 HB2 -0.05 0.17 0.21 -0.04 2.15 2.44 1v1cA14 GLN 27 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 1v1cA14 GLN 27 HG2 0.01 0.03 0.12 -0.04 2.40 2.52 1v1cA14 GLN 27 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.31 1v1cA14 GLN 27 HE21 0.02 0.04 0.06 -0.04 6.97 7.05 1v1cA14 GLN 27 HE22 0.01 0.05 0.05 -0.04 7.69 7.76 1v1cA14 TYR 28 H 0.10 0.18 0.23 -0.55 8.29 8.25 1v1cA14 TYR 28 HA 0.04 0.32 0.94 -0.75 4.56 5.10 1v1cA14 TYR 28 HB2 0.01 -0.02 0.07 -0.04 3.06 3.07 1v1cA14 TYR 28 HB3 0.01 0.01 -0.06 -0.04 2.98 2.90 1v1cA14 TYR 28 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1v1cA14 TYR 28 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 1v1cA14 VAL 29 H 0.15 0.39 0.10 -0.55 8.24 8.33 1v1cA14 VAL 29 HA 0.05 0.05 0.63 -0.75 4.13 4.11 1v1cA14 VAL 29 HB 0.03 0.04 -0.16 -0.04 2.12 1.99 1v1cA14 VAL 29 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1v1cA14 VAL 29 HG23 -0.01 0.10 -0.45 -0.04 0.95 0.55 1v1cA14 GLU 30 H 0.00 0.17 0.09 -0.55 8.60 8.32 1v1cA14 GLU 30 HA 0.06 0.19 0.20 -0.75 4.29 3.99 1v1cA14 GLU 30 HB2 0.02 0.00 -0.09 -0.04 2.09 1.98 1v1cA14 GLU 30 HB3 0.02 -0.03 -0.10 -0.04 1.99 1.84 1v1cA14 GLU 30 HG2 -0.09 -0.01 0.08 -0.04 2.34 2.29 1v1cA14 GLU 30 HG3 -0.27 0.02 -0.14 -0.04 2.34 1.92 1v1cA14 VAL 31 H 0.10 0.20 0.21 -0.55 8.24 8.20 1v1cA14 VAL 31 HA 0.00 0.08 0.70 -0.75 4.13 4.17 1v1cA14 VAL 31 HB 0.29 0.08 0.07 -0.04 2.12 2.52 1v1cA14 VAL 31 HG13 0.02 0.00 0.03 -0.04 0.97 0.98 1v1cA14 VAL 31 HG23 -0.18 -0.01 -0.17 -0.04 0.95 0.55 1v1cA14 LEU 32 H -0.11 0.48 0.34 -0.55 8.37 8.52 1v1cA14 LEU 32 HA -0.14 0.18 0.78 -0.75 4.35 4.41 1v1cA14 LEU 32 HB2 -0.18 -0.00 0.16 -0.04 1.64 1.58 1v1cA14 LEU 32 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 1v1cA14 LEU 32 HG -0.22 -0.03 -0.05 -0.04 1.64 1.30 1v1cA14 LEU 32 HD13 -0.18 -0.01 -0.19 -0.04 0.93 0.51 1v1cA14 LEU 32 HD23 -0.37 0.02 -0.09 -0.04 0.89 0.40 1v1cA14 ASP 33 H -0.12 0.17 0.23 -0.55 8.40 8.13 1v1cA14 ASP 33 HA -0.01 0.16 0.50 -0.75 4.63 4.53 1v1cA14 ASP 33 HB2 0.00 0.05 0.17 -0.04 2.71 2.88 1v1cA14 ASP 33 HB3 0.04 -0.34 0.32 -0.04 2.70 2.67 1v1cA14 ALA 34 H -0.21 -0.09 0.06 -0.55 8.40 7.62 1v1cA14 ALA 34 HA -1.73 -0.06 0.28 -0.75 4.34 2.07 1v1cA14 ALA 34 HB3 -0.45 0.08 -0.08 -0.04 1.41 0.92 1v1cA14 ALA 35 H -0.08 0.03 -0.08 -0.55 8.40 7.72 1v1cA14 ALA 35 HA -0.04 0.18 0.52 -0.75 4.34 4.23 1v1cA14 ALA 35 HB3 -0.10 0.03 -0.09 -0.04 1.41 1.20 1v1cA14 HIS 36 H 0.45 0.11 0.10 -0.55 8.41 8.52 1v1cA14 HIS 36 HA 0.21 0.25 0.78 -0.75 4.63 5.12 1v1cA14 HIS 36 HB2 0.19 0.05 0.22 -0.04 3.26 3.68 1v1cA14 HIS 36 HB3 0.07 -0.03 0.09 -0.04 3.20 3.28 1v1cA14 HIS 36 HD2 0.07 0.03 -0.00 -0.04 6.97 7.03 1v1cA14 HIS 36 HE1 0.09 0.02 -0.01 -0.04 7.75 7.81 1v1cA14 PRO 37 HA -0.61 0.05 0.20 -0.51 4.44 3.57 1v1cA14 PRO 37 HB2 -0.07 0.01 -0.03 -0.04 2.28 2.15 1v1cA14 PRO 37 HB3 -0.09 0.05 0.05 -0.04 2.02 1.98 1v1cA14 PRO 37 HG2 0.08 0.04 0.07 -0.04 2.03 2.17 1v1cA14 PRO 37 HG3 0.21 0.07 0.05 -0.04 2.03 2.32 1v1cA14 PRO 37 HD2 0.14 0.05 0.22 -0.04 3.68 4.05 1v1cA14 PRO 37 HD3 0.24 0.45 0.33 -0.04 3.65 4.64 1v1cA14 LEU 38 H -0.06 -0.02 -0.65 -0.55 8.37 7.09 1v1cA14 LEU 38 HA -0.15 0.03 0.35 -0.75 4.35 3.83 1v1cA14 LEU 38 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.60 1v1cA14 LEU 38 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.54 1v1cA14 LEU 38 HG -0.06 0.01 0.01 -0.04 1.64 1.57 1v1cA14 LEU 38 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 1v1cA14 LEU 38 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1v1cA14 ARG 39 H -0.08 0.18 0.00 -0.55 8.46 8.01 1v1cA14 ARG 39 HA -0.15 0.22 0.76 -0.75 4.34 4.41 1v1cA14 ARG 39 HB2 0.29 0.01 -0.06 -0.04 1.90 2.10 1v1cA14 ARG 39 HB3 0.01 0.07 -0.17 -0.04 1.80 1.68 1v1cA14 ARG 39 HG2 -0.02 -0.11 -0.00 -0.04 1.67 1.50 1v1cA14 ARG 39 HG3 0.13 -0.03 -0.03 -0.04 1.67 1.70 1v1cA14 ARG 39 HD2 -0.09 0.02 -0.10 -0.04 3.22 3.01 1v1cA14 ARG 39 HD3 -0.23 -0.02 -0.04 -0.04 3.22 2.88 1v1cA14 TRP 40 H 0.08 0.36 0.23 -0.55 7.97 8.09 1v1cA14 TRP 40 HA 0.16 0.11 1.02 -0.75 4.62 5.15 1v1cA14 TRP 40 HB2 -0.08 0.09 0.05 -0.04 3.23 3.25 1v1cA14 TRP 40 HB3 -0.05 -0.10 0.03 -0.04 3.23 3.07 1v1cA14 TRP 40 HD1 0.14 0.07 0.01 -0.04 7.22 7.40 1v1cA14 TRP 40 HE1 0.05 -0.12 -0.83 -0.04 10.20 9.26 1v1cA14 TRP 40 HE3 -0.29 0.00 -0.06 -0.04 7.59 7.20 1v1cA14 TRP 40 HZ2 0.03 0.05 -0.26 -0.04 7.44 7.21 1v1cA14 TRP 40 HZ3 -0.21 0.04 -0.08 -0.04 7.13 6.84 1v1cA14 TRP 40 HH2 0.03 0.03 -0.10 -0.04 7.19 7.12 1v1cA14 LEU 41 H -0.14 0.03 0.21 -0.55 8.37 7.93 1v1cA14 LEU 41 HA -1.02 0.18 0.64 -0.75 4.35 3.40 1v1cA14 LEU 41 HB2 -2.14 0.07 0.05 -0.04 1.64 -0.42 1v1cA14 LEU 41 HB3 -0.52 -0.14 0.22 -0.04 1.64 1.16 1v1cA14 LEU 41 HG -0.39 -0.02 -0.32 -0.04 1.64 0.87 1v1cA14 LEU 41 HD13 -0.76 0.02 -0.15 -0.04 0.93 -0.01 1v1cA14 LEU 41 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 1v1cA14 VAL 42 H -0.33 0.37 0.19 -0.55 8.24 7.92 1v1cA14 VAL 42 HA -0.15 0.10 0.95 -0.75 4.13 4.28 1v1cA14 VAL 42 HB -0.03 0.20 -0.10 -0.04 2.12 2.15 1v1cA14 VAL 42 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.61 1v1cA14 VAL 42 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.80 1v1cA14 ARG 43 H -0.12 0.37 0.15 -0.55 8.46 8.31 1v1cA14 ARG 43 HA -0.08 0.27 1.08 -0.75 4.34 4.86 1v1cA14 ARG 43 HB2 -0.08 0.05 -0.34 -0.04 1.90 1.49 1v1cA14 ARG 43 HB3 -0.13 -0.12 -0.22 -0.04 1.80 1.29 1v1cA14 ARG 43 HG2 -0.08 0.19 -0.36 -0.04 1.67 1.38 1v1cA14 ARG 43 HG3 -0.09 -0.03 -0.15 -0.04 1.67 1.35 1v1cA14 ARG 43 HD2 -0.19 -0.03 -0.07 -0.04 3.22 2.89 1v1cA14 ARG 43 HD3 -0.16 -0.01 0.13 -0.04 3.22 3.14 1v1cA14 THR 44 H -0.04 0.31 0.23 -0.55 8.28 8.24 1v1cA14 THR 44 HA -0.00 0.06 0.65 -0.75 4.39 4.34 1v1cA14 THR 44 HB 0.02 0.04 0.19 -0.04 4.32 4.52 1v1cA14 THR 44 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 1v1cA14 LYS 45 H 0.02 0.15 0.25 -0.55 8.42 8.29 1v1cA14 LYS 45 HA -0.02 0.11 0.53 -0.75 4.32 4.19 1v1cA14 LYS 45 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 1v1cA14 LYS 45 HB3 0.00 0.10 0.07 -0.04 1.79 1.91 1v1cA14 LYS 45 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1v1cA14 LYS 45 HG3 0.01 -0.05 0.11 -0.04 1.46 1.48 1v1cA14 LYS 45 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1v1cA14 LYS 45 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 1v1cA14 LYS 45 HE2 0.04 0.02 0.05 -0.04 2.99 3.06 1v1cA14 LYS 45 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1v1cA14 PRO 46 HA -0.00 0.10 0.42 -0.51 4.44 4.44 1v1cA14 PRO 46 HB2 -0.00 0.14 0.02 -0.04 2.28 2.40 1v1cA14 PRO 46 HB3 -0.01 -0.10 -0.05 -0.04 2.02 1.82 1v1cA14 PRO 46 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1v1cA14 PRO 46 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.02 1v1cA14 PRO 46 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 1v1cA14 PRO 46 HD3 -0.02 0.18 0.25 -0.04 3.65 4.02 1v1cA14 THR 47 H 0.00 0.22 0.23 -0.55 8.28 8.19 1v1cA14 THR 47 HA 0.00 0.25 0.74 -0.75 4.39 4.64 1v1cA14 THR 47 HB 0.01 -0.05 0.25 -0.04 4.32 4.48 1v1cA14 THR 47 HG23 0.01 0.06 0.04 -0.04 1.22 1.28 1v1cA14 LYS 48 H 0.00 0.15 0.16 -0.55 8.42 8.19 1v1cA14 LYS 48 HA 0.00 0.20 0.53 -0.75 4.32 4.29 1v1cA14 LYS 48 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1v1cA14 LYS 48 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 1v1cA14 LYS 48 HG2 0.00 -0.08 0.08 -0.04 1.46 1.42 1v1cA14 LYS 48 HG3 0.00 0.04 -0.22 -0.04 1.46 1.24 1v1cA14 LYS 48 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1v1cA14 LYS 48 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 1v1cA14 LYS 48 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1v1cA14 LYS 48 HE3 0.00 0.01 -0.03 -0.04 2.99 2.92 1v1cA14 SER 49 H 0.00 -0.30 -0.31 -0.55 8.46 7.30 1v1cA14 SER 49 HA 0.00 0.18 0.50 -0.75 4.49 4.43 1v1cA14 SER 49 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1v1cA14 SER 49 HB3 0.00 0.11 -0.18 -0.04 3.93 3.82 1v1cA14 SER 50 H 0.00 -0.32 -0.01 -0.55 8.46 7.59 1v1cA14 SER 50 HA 0.00 0.24 0.77 -0.75 4.49 4.75 1v1cA14 SER 50 HB2 0.00 -0.23 0.24 -0.04 3.95 3.92 1v1cA14 SER 50 HB3 0.00 0.16 0.06 -0.04 3.93 4.12 1v1cA14 PRO 51 HA -0.00 0.05 0.35 -0.51 4.44 4.33 1v1cA14 PRO 51 HB2 -0.00 0.10 -0.06 -0.04 2.28 2.27 1v1cA14 PRO 51 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1v1cA14 PRO 51 HG2 0.00 0.01 -0.00 -0.04 2.03 1.99 1v1cA14 PRO 51 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1v1cA14 PRO 51 HD2 0.00 0.03 0.27 -0.04 3.68 3.94 1v1cA14 PRO 51 HD3 0.00 0.30 0.23 -0.04 3.65 4.14 1v1cA14 SER 52 H -0.01 0.09 0.14 -0.55 8.46 8.12 1v1cA14 SER 52 HA -0.02 0.15 0.50 -0.75 4.49 4.37 1v1cA14 SER 52 HB2 -0.03 -0.07 0.12 -0.04 3.95 3.94 1v1cA14 SER 52 HB3 -0.04 0.09 -0.01 -0.04 3.93 3.93 1v1cA14 ARG 53 H -0.02 0.22 0.18 -0.55 8.46 8.29 1v1cA14 ARG 53 HA -0.01 0.16 0.91 -0.75 4.34 4.64 1v1cA14 ARG 53 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.92 1v1cA14 ARG 53 HB3 -0.00 0.01 -0.03 -0.04 1.80 1.73 1v1cA14 ARG 53 HG2 -0.00 0.03 -0.20 -0.04 1.67 1.46 1v1cA14 ARG 53 HG3 -0.00 0.16 -0.15 -0.04 1.67 1.63 1v1cA14 ARG 53 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 1v1cA14 ARG 53 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1v1cA14 GLN 54 H -0.03 0.20 0.14 -0.55 8.47 8.24 1v1cA14 GLN 54 HA -0.09 0.32 1.16 -0.75 4.36 4.99 1v1cA14 GLN 54 HB2 -0.19 -0.03 -0.15 -0.04 2.15 1.74 1v1cA14 GLN 54 HB3 -0.11 -0.01 -0.19 -0.04 2.02 1.68 1v1cA14 GLN 54 HG2 -0.04 0.00 0.06 -0.04 2.40 2.38 1v1cA14 GLN 54 HG3 -0.04 0.00 0.04 -0.04 2.39 2.35 1v1cA14 GLN 54 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1v1cA14 GLN 54 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1v1cA14 GLY 55 H -0.12 0.58 0.29 -0.55 8.43 8.63 1v1cA14 GLY 55 HA2 0.01 -0.04 0.01 -0.51 4.01 3.48 1v1cA14 GLY 55 HA3 0.03 0.17 0.67 -0.51 4.01 4.37 1v1cA14 TRP 56 H 0.38 0.51 0.28 -0.55 7.97 8.59 1v1cA14 TRP 56 HA 0.00 0.14 0.68 -0.75 4.62 4.69 1v1cA14 TRP 56 HB2 -0.00 0.10 0.18 -0.04 3.23 3.47 1v1cA14 TRP 56 HB3 -0.00 -0.03 -0.03 -0.04 3.23 3.13 1v1cA14 TRP 56 HD1 0.01 0.26 0.20 -0.04 7.22 7.65 1v1cA14 TRP 56 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 1v1cA14 TRP 56 HE3 0.06 0.01 -0.46 -0.04 7.59 7.16 1v1cA14 TRP 56 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.43 1v1cA14 TRP 56 HZ3 0.15 0.07 -0.03 -0.04 7.13 7.28 1v1cA14 TRP 56 HH2 0.08 0.00 0.00 -0.04 7.19 7.23 1v1cA14 VAL 57 H 0.03 0.31 0.36 -0.55 8.24 8.39 1v1cA14 VAL 57 HA -0.12 0.17 0.90 -0.75 4.13 4.34 1v1cA14 VAL 57 HB -0.51 -0.05 0.07 -0.04 2.12 1.58 1v1cA14 VAL 57 HG13 -0.24 0.02 -0.19 -0.04 0.97 0.52 1v1cA14 VAL 57 HG23 -0.12 0.01 -0.12 -0.04 0.95 0.68 1v1cA14 SER 58 H -0.21 0.13 0.14 -0.55 8.46 7.98 1v1cA14 SER 58 HA -0.09 0.32 0.77 -0.75 4.49 4.73 1v1cA14 SER 58 HB2 0.28 -0.03 0.22 -0.04 3.95 4.38 1v1cA14 SER 58 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 1v1cA14 PRO 59 HA -0.16 0.07 0.35 -0.51 4.44 4.19 1v1cA14 PRO 59 HB2 -0.31 0.04 0.02 -0.04 2.28 1.98 1v1cA14 PRO 59 HB3 -0.20 -0.01 0.05 -0.04 2.02 1.82 1v1cA14 PRO 59 HG2 -0.68 0.12 0.01 -0.04 2.03 1.44 1v1cA14 PRO 59 HG3 -1.37 -0.03 -0.02 -0.04 2.03 0.57 1v1cA14 PRO 59 HD2 -0.32 0.26 0.34 -0.04 3.68 3.92 1v1cA14 PRO 59 HD3 -0.29 0.22 0.38 -0.04 3.65 3.93 1v1cA14 ALA 60 H -0.18 0.06 -0.59 -0.55 8.40 7.15 1v1cA14 ALA 60 HA -0.18 0.13 0.42 -0.75 4.34 3.95 1v1cA14 ALA 60 HB3 -0.38 0.01 0.04 -0.04 1.41 1.05 1v1cA14 TYR 61 H 0.01 0.23 -0.29 -0.55 8.29 7.69 1v1cA14 TYR 61 HA 0.02 0.21 0.70 -0.75 4.56 4.73 1v1cA14 TYR 61 HB2 0.07 0.03 0.01 -0.04 3.06 3.13 1v1cA14 TYR 61 HB3 0.06 -0.07 0.10 -0.04 2.98 3.03 1v1cA14 TYR 61 HD2 0.06 0.04 0.00 -0.04 7.15 7.22 1v1cA14 TYR 61 HE2 0.05 -0.00 -0.01 -0.04 6.85 6.84 1v1cA14 LEU 62 H 0.02 0.31 -0.68 -0.55 8.37 7.48 1v1cA14 LEU 62 HA 0.12 0.18 0.80 -0.75 4.35 4.69 1v1cA14 LEU 62 HB2 -0.06 0.07 0.06 -0.04 1.64 1.67 1v1cA14 LEU 62 HB3 0.16 0.00 -0.05 -0.04 1.64 1.72 1v1cA14 LEU 62 HG 0.12 -0.00 -0.23 -0.04 1.64 1.49 1v1cA14 LEU 62 HD13 0.04 0.04 -0.32 -0.04 0.93 0.64 1v1cA14 LEU 62 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.56 1v1cA14 ASP 63 H 0.23 0.15 0.21 -0.55 8.40 8.44 1v1cA14 ASP 63 HA 0.16 0.21 0.94 -0.75 4.63 5.18 1v1cA14 ASP 63 HB2 0.10 -0.07 0.10 -0.04 2.71 2.80 1v1cA14 ASP 63 HB3 0.09 0.05 -0.01 -0.04 2.70 2.79 1v1cA14 ARG 64 H 0.14 0.16 0.12 -0.55 8.46 8.32 1v1cA14 ARG 64 HA -0.11 0.08 0.55 -0.75 4.34 4.10 1v1cA14 ARG 64 HB2 0.17 0.01 0.05 -0.04 1.90 2.09 1v1cA14 ARG 64 HB3 0.07 -0.01 0.15 -0.04 1.80 1.96 1v1cA14 ARG 64 HG2 -0.03 0.00 -0.30 -0.04 1.67 1.30 1v1cA14 ARG 64 HG3 -0.05 0.02 -0.06 -0.04 1.67 1.54 1v1cA14 ARG 64 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1v1cA14 ARG 64 HD3 0.09 -0.00 -0.04 -0.04 3.22 3.23 1v1cA14 ARG 65 H -0.23 0.26 0.19 -0.55 8.46 8.12 1v1cA14 ARG 65 HA -0.03 0.11 0.84 -0.75 4.34 4.50 1v1cA14 ARG 65 HB2 -0.02 0.25 0.08 -0.04 1.90 2.16 1v1cA14 ARG 65 HB3 -0.00 0.02 0.04 -0.04 1.80 1.83 1v1cA14 ARG 65 HG2 0.03 0.07 -0.17 -0.04 1.67 1.56 1v1cA14 ARG 65 HG3 0.03 -0.04 -0.49 -0.04 1.67 1.13 1v1cA14 ARG 65 HD2 0.08 -0.05 -0.08 -0.04 3.22 3.12 1v1cA14 ARG 65 HD3 0.11 0.01 -0.07 -0.04 3.22 3.23 1v1cA14 LEU 66 H -0.03 0.14 0.17 -0.55 8.37 8.10 1v1cA14 LEU 66 HA -0.06 0.18 1.00 -0.75 4.35 4.71 1v1cA14 LEU 66 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.63 1v1cA14 LEU 66 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1v1cA14 LEU 66 HG -0.04 -0.06 -0.19 -0.04 1.64 1.30 1v1cA14 LEU 66 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 1v1cA14 LEU 66 HD23 -0.06 0.05 -0.07 -0.04 0.89 0.76 1v1cA14 LYS 67 H -0.04 0.16 0.15 -0.55 8.42 8.13 1v1cA14 LYS 67 HA -0.03 0.03 0.33 -0.75 4.32 3.90 1v1cA14 LYS 67 HB2 -0.03 0.21 -0.05 -0.04 1.87 1.96 1v1cA14 LYS 67 HB3 -0.03 -0.09 0.15 -0.04 1.79 1.77 1v1cA14 LYS 67 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 1v1cA14 LYS 67 HG3 -0.03 -0.06 -0.23 -0.04 1.46 1.10 1v1cA14 LYS 67 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 1v1cA14 LYS 67 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1v1cA14 LYS 67 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1v1cA14 LYS 67 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1v1cA14 LEU 68 H -0.04 0.15 0.05 -0.55 8.37 7.99 1v1cA14 LEU 68 HA -0.08 0.29 0.69 -0.75 4.35 4.50 1v1cA14 LEU 68 HB2 -0.05 -0.00 -0.16 -0.04 1.64 1.39 1v1cA14 LEU 68 HB3 -0.06 0.00 0.04 -0.04 1.64 1.59 1v1cA14 LEU 68 HG -0.14 0.01 0.02 -0.04 1.64 1.48 1v1cA14 LEU 68 HD13 -0.24 0.01 -0.03 -0.04 0.93 0.63 1v1cA14 LEU 68 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.75