============================================================================= 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 8.582 3.895 -7.847 -99.200 -91.000 TYR 5 0.840 2.987 6.587 1.847 -99.200 -91.000 TYR 11 0.840 -7.603 -0.676 4.671 -99.200 -91.000 TYR 28 0.840 7.520 -2.676 6.591 -99.200 -91.000 HIS 36 0.900 -10.064 11.512 -5.757 -99.200 -91.000 TRP 40 1.040 -2.265 9.395 -2.923 -99.200 -91.000 TRP6 40 1.020 -0.845 10.120 -1.184 -99.200 -91.000 TRP 56 1.040 -6.999 1.627 -6.987 -99.200 -91.000 TRP6 56 1.020 -6.454 3.759 -7.838 -99.200 -91.000 TYR 61 0.840 -7.554 4.975 8.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1cA17 ILE 1 HA -0.35 -0.12 0.25 -0.75 4.18 3.21 1v1cA17 ILE 1 HB -0.15 -0.02 0.05 -0.04 1.89 1.73 1v1cA17 ILE 1 HG12 -0.12 -0.01 0.06 -0.04 1.49 1.37 1v1cA17 ILE 1 HG13 -0.15 -0.01 0.05 -0.04 1.21 1.06 1v1cA17 ILE 1 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1v1cA17 ILE 1 HD13 -0.07 -0.00 0.02 -0.04 0.88 0.78 1v1cA17 PHE 2 H -0.23 0.04 0.13 -0.55 8.34 7.72 1v1cA17 PHE 2 HA -0.05 0.29 0.83 -0.75 4.62 4.93 1v1cA17 PHE 2 HB2 -0.03 -0.07 0.03 -0.04 3.15 3.04 1v1cA17 PHE 2 HB3 -0.03 -0.02 0.06 -0.04 3.06 3.03 1v1cA17 PHE 2 HD2 -0.04 0.15 0.06 -0.04 7.28 7.41 1v1cA17 PHE 2 HE2 -0.04 -0.01 -0.00 -0.04 7.38 7.29 1v1cA17 PHE 2 HZ -0.03 -0.03 -0.02 -0.04 7.32 7.19 1v1cA17 ASP 3 H 0.13 0.20 0.23 -0.55 8.40 8.41 1v1cA17 ASP 3 HA -0.09 0.22 1.00 -0.75 4.63 5.01 1v1cA17 ASP 3 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1v1cA17 ASP 3 HB3 -0.43 -0.03 -0.03 -0.04 2.70 2.17 1v1cA17 ILE 4 H -0.08 0.29 0.12 -0.55 8.25 8.03 1v1cA17 ILE 4 HA 0.06 0.17 0.28 -0.75 4.18 3.94 1v1cA17 ILE 4 HB 0.00 0.08 0.12 -0.04 1.89 2.05 1v1cA17 ILE 4 HG12 0.03 -0.08 -0.11 -0.04 1.49 1.28 1v1cA17 ILE 4 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.13 1v1cA17 ILE 4 HG23 0.13 -0.01 -0.27 -0.04 0.93 0.74 1v1cA17 ILE 4 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.81 1v1cA17 TYR 5 H 0.26 0.54 0.28 -0.55 8.29 8.81 1v1cA17 TYR 5 HA 0.09 0.34 0.75 -0.75 4.56 4.99 1v1cA17 TYR 5 HB2 0.07 0.04 0.04 -0.04 3.06 3.17 1v1cA17 TYR 5 HB3 0.07 -0.13 -0.05 -0.04 2.98 2.83 1v1cA17 TYR 5 HD2 0.11 0.01 -0.31 -0.04 7.15 6.92 1v1cA17 TYR 5 HE2 0.16 -0.02 -0.05 -0.04 6.85 6.91 1v1cA17 VAL 6 H 0.17 0.42 0.29 -0.55 8.24 8.57 1v1cA17 VAL 6 HA -0.05 0.36 1.00 -0.75 4.13 4.69 1v1cA17 VAL 6 HB 0.16 0.03 -0.03 -0.04 2.12 2.24 1v1cA17 VAL 6 HG13 0.09 0.03 0.03 -0.04 0.97 1.08 1v1cA17 VAL 6 HG23 -0.18 0.00 -0.18 -0.04 0.95 0.55 1v1cA17 VAL 7 H -0.11 0.40 0.30 -0.55 8.24 8.28 1v1cA17 VAL 7 HA 0.03 0.26 0.85 -0.75 4.13 4.52 1v1cA17 VAL 7 HB -0.04 -0.05 0.35 -0.04 2.12 2.34 1v1cA17 VAL 7 HG13 0.05 -0.03 -0.11 -0.04 0.97 0.84 1v1cA17 VAL 7 HG23 -0.02 0.07 -0.03 -0.04 0.95 0.93 1v1cA17 THR 8 H 0.05 0.43 0.20 -0.55 8.28 8.42 1v1cA17 THR 8 HA 0.01 0.17 0.89 -0.75 4.39 4.69 1v1cA17 THR 8 HB 0.03 0.01 0.17 -0.04 4.32 4.50 1v1cA17 THR 8 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1v1cA17 ALA 9 H 0.04 0.01 -0.09 -0.55 8.40 7.81 1v1cA17 ALA 9 HA 0.02 0.27 0.87 -0.75 4.34 4.75 1v1cA17 ALA 9 HB3 0.04 0.03 0.02 -0.04 1.41 1.45 1v1cA17 ASP 10 H 0.01 -0.00 -0.18 -0.55 8.40 7.68 1v1cA17 ASP 10 HA 0.00 -0.11 0.25 -0.75 4.63 4.02 1v1cA17 ASP 10 HB2 -0.02 0.00 -0.09 -0.04 2.71 2.57 1v1cA17 ASP 10 HB3 -0.04 0.22 0.04 -0.04 2.70 2.87 1v1cA17 TYR 11 H 0.10 -0.02 -0.23 -0.55 8.29 7.59 1v1cA17 TYR 11 HA -0.11 0.16 0.47 -0.75 4.56 4.32 1v1cA17 TYR 11 HB2 -0.07 -0.05 -0.04 -0.04 3.06 2.86 1v1cA17 TYR 11 HB3 -0.04 -0.02 0.06 -0.04 2.98 2.94 1v1cA17 TYR 11 HD2 -0.10 0.01 -0.14 -0.04 7.15 6.88 1v1cA17 TYR 11 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 1v1cA17 LEU 12 H -0.21 0.32 0.17 -0.55 8.37 8.10 1v1cA17 LEU 12 HA 0.00 0.25 0.99 -0.75 4.35 4.85 1v1cA17 LEU 12 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.47 1v1cA17 LEU 12 HB3 -0.08 -0.01 0.15 -0.04 1.64 1.65 1v1cA17 LEU 12 HG -0.04 0.17 -0.17 -0.04 1.64 1.55 1v1cA17 LEU 12 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.95 1v1cA17 LEU 12 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.79 1v1cA17 PRO 13 HA -0.08 0.01 0.30 -0.51 4.44 4.17 1v1cA17 PRO 13 HB2 0.02 0.08 -0.15 -0.04 2.28 2.19 1v1cA17 PRO 13 HB3 0.05 0.00 -0.07 -0.04 2.02 1.96 1v1cA17 PRO 13 HG2 0.07 -0.02 -0.15 -0.04 2.03 1.89 1v1cA17 PRO 13 HG3 0.17 0.09 -0.08 -0.04 2.03 2.17 1v1cA17 PRO 13 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1v1cA17 PRO 13 HD3 0.12 0.31 0.22 -0.04 3.65 4.26 1v1cA17 LEU 14 H -0.05 0.11 0.03 -0.55 8.37 7.92 1v1cA17 LEU 14 HA -0.04 0.14 0.70 -0.75 4.35 4.40 1v1cA17 LEU 14 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 1v1cA17 LEU 14 HB3 -0.05 0.04 0.07 -0.04 1.64 1.66 1v1cA17 LEU 14 HG -0.07 -0.00 0.10 -0.04 1.64 1.63 1v1cA17 LEU 14 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1v1cA17 LEU 14 HD23 -0.05 0.00 0.02 -0.04 0.89 0.83 1v1cA17 GLY 15 H -0.02 0.29 0.07 -0.55 8.43 8.22 1v1cA17 GLY 15 HA2 -0.01 0.01 0.42 -0.51 4.01 3.92 1v1cA17 GLY 15 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 1v1cA17 ALA 16 H -0.00 0.16 0.16 -0.55 8.40 8.17 1v1cA17 ALA 16 HA 0.01 0.15 0.80 -0.75 4.34 4.55 1v1cA17 ALA 16 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1v1cA17 GLU 17 H 0.02 0.24 -0.01 -0.55 8.60 8.31 1v1cA17 GLU 17 HA 0.01 0.15 0.94 -0.75 4.29 4.64 1v1cA17 GLU 17 HB2 0.02 0.00 -0.18 -0.04 2.09 1.89 1v1cA17 GLU 17 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.95 1v1cA17 GLU 17 HG2 0.04 0.21 -0.21 -0.04 2.34 2.34 1v1cA17 GLU 17 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1v1cA17 GLN 18 H 0.01 0.15 0.10 -0.55 8.47 8.19 1v1cA17 GLN 18 HA 0.03 0.05 0.46 -0.75 4.36 4.15 1v1cA17 GLN 18 HB2 0.00 0.02 0.06 -0.04 2.15 2.20 1v1cA17 GLN 18 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1v1cA17 GLN 18 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 1v1cA17 GLN 18 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 1v1cA17 GLN 18 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1v1cA17 GLN 18 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1v1cA17 ASP 19 H 0.05 0.13 0.21 -0.55 8.40 8.24 1v1cA17 ASP 19 HA 0.15 0.02 0.37 -0.75 4.63 4.41 1v1cA17 ASP 19 HB2 -0.01 0.21 -0.08 -0.04 2.71 2.79 1v1cA17 ASP 19 HB3 -0.00 -0.03 0.22 -0.04 2.70 2.84 1v1cA17 ALA 20 H 0.08 0.16 -0.35 -0.55 8.40 7.75 1v1cA17 ALA 20 HA 0.13 0.21 0.92 -0.75 4.34 4.85 1v1cA17 ALA 20 HB3 0.10 0.05 -0.11 -0.04 1.41 1.40 1v1cA17 ILE 21 H 0.08 0.25 0.06 -0.55 8.25 8.09 1v1cA17 ILE 21 HA 0.05 0.15 0.88 -0.75 4.18 4.50 1v1cA17 ILE 21 HB 0.03 0.01 -0.29 -0.04 1.89 1.60 1v1cA17 ILE 21 HG12 0.01 0.29 -0.26 -0.04 1.49 1.49 1v1cA17 ILE 21 HG13 0.02 -0.06 -0.01 -0.04 1.21 1.11 1v1cA17 ILE 21 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 1v1cA17 ILE 21 HD13 -0.01 -0.03 -0.24 -0.04 0.88 0.56 1v1cA17 THR 22 H 0.03 0.10 0.09 -0.55 8.28 7.96 1v1cA17 THR 22 HA 0.06 0.05 0.44 -0.75 4.39 4.18 1v1cA17 THR 22 HB 0.03 0.01 0.11 -0.04 4.32 4.42 1v1cA17 THR 22 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1v1cA17 LEU 23 H 0.07 0.24 0.32 -0.55 8.37 8.45 1v1cA17 LEU 23 HA 0.02 0.09 0.74 -0.75 4.35 4.45 1v1cA17 LEU 23 HB2 0.14 0.19 0.09 -0.04 1.64 2.03 1v1cA17 LEU 23 HB3 0.03 -0.13 0.07 -0.04 1.64 1.57 1v1cA17 LEU 23 HG 0.02 0.20 -0.64 -0.04 1.64 1.17 1v1cA17 LEU 23 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.59 1v1cA17 LEU 23 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 1v1cA17 ARG 24 H 0.00 0.19 0.18 -0.55 8.46 8.28 1v1cA17 ARG 24 HA 0.01 0.18 0.70 -0.75 4.34 4.48 1v1cA17 ARG 24 HB2 -0.01 -0.00 -0.12 -0.04 1.90 1.73 1v1cA17 ARG 24 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 1v1cA17 ARG 24 HG2 0.00 0.07 -0.08 -0.04 1.67 1.62 1v1cA17 ARG 24 HG3 0.01 -0.07 -0.61 -0.04 1.67 0.95 1v1cA17 ARG 24 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1v1cA17 ARG 24 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 1v1cA17 GLU 25 H -0.01 0.19 0.08 -0.55 8.60 8.32 1v1cA17 GLU 25 HA -0.02 0.05 0.52 -0.75 4.29 4.09 1v1cA17 GLU 25 HB2 -0.01 -0.11 0.13 -0.04 2.09 2.06 1v1cA17 GLU 25 HB3 -0.01 0.05 0.21 -0.04 1.99 2.20 1v1cA17 GLU 25 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.27 1v1cA17 GLU 25 HG3 -0.01 -0.14 -0.01 -0.04 2.34 2.15 1v1cA17 GLY 26 H -0.10 0.15 0.60 -0.55 8.43 8.53 1v1cA17 GLY 26 HA2 -0.09 0.18 0.92 -0.51 4.01 4.51 1v1cA17 GLY 26 HA3 -0.19 0.00 0.33 -0.51 4.01 3.64 1v1cA17 GLN 27 H -0.18 0.05 0.42 -0.55 8.47 8.22 1v1cA17 GLN 27 HA -0.17 0.18 0.90 -0.75 4.36 4.52 1v1cA17 GLN 27 HB2 -0.07 0.09 0.29 -0.04 2.15 2.41 1v1cA17 GLN 27 HB3 -0.05 0.05 0.00 -0.04 2.02 1.98 1v1cA17 GLN 27 HG2 -0.03 0.01 -0.06 -0.04 2.40 2.29 1v1cA17 GLN 27 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 1v1cA17 GLN 27 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 1v1cA17 GLN 27 HE22 0.03 0.04 0.07 -0.04 7.69 7.79 1v1cA17 TYR 28 H 0.06 0.20 0.23 -0.55 8.29 8.22 1v1cA17 TYR 28 HA 0.04 0.33 0.97 -0.75 4.56 5.15 1v1cA17 TYR 28 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 1v1cA17 TYR 28 HB3 0.01 0.00 -0.05 -0.04 2.98 2.90 1v1cA17 TYR 28 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 1v1cA17 TYR 28 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 1v1cA17 VAL 29 H 0.15 0.41 0.12 -0.55 8.24 8.37 1v1cA17 VAL 29 HA 0.05 -0.01 0.69 -0.75 4.13 4.11 1v1cA17 VAL 29 HB 0.03 0.06 -0.14 -0.04 2.12 2.03 1v1cA17 VAL 29 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1v1cA17 VAL 29 HG23 -0.00 0.06 -0.47 -0.04 0.95 0.49 1v1cA17 GLU 30 H 0.01 0.16 0.11 -0.55 8.60 8.34 1v1cA17 GLU 30 HA 0.08 0.17 0.18 -0.75 4.29 3.96 1v1cA17 GLU 30 HB2 0.06 -0.01 -0.10 -0.04 2.09 1.99 1v1cA17 GLU 30 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.89 1v1cA17 GLU 30 HG2 -0.10 0.05 0.12 -0.04 2.34 2.37 1v1cA17 GLU 30 HG3 -0.23 -0.01 -0.17 -0.04 2.34 1.89 1v1cA17 VAL 31 H 0.15 0.13 0.22 -0.55 8.24 8.19 1v1cA17 VAL 31 HA 0.05 0.10 0.90 -0.75 4.13 4.42 1v1cA17 VAL 31 HB 0.33 0.03 0.07 -0.04 2.12 2.51 1v1cA17 VAL 31 HG13 0.12 -0.01 0.09 -0.04 0.97 1.12 1v1cA17 VAL 31 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 1v1cA17 LEU 32 H -0.07 0.53 0.33 -0.55 8.37 8.61 1v1cA17 LEU 32 HA 0.06 0.14 0.71 -0.75 4.35 4.51 1v1cA17 LEU 32 HB2 -0.14 -0.05 0.02 -0.04 1.64 1.43 1v1cA17 LEU 32 HB3 -0.07 -0.01 -0.04 -0.04 1.64 1.48 1v1cA17 LEU 32 HG -0.18 -0.03 -0.16 -0.04 1.64 1.24 1v1cA17 LEU 32 HD13 -0.14 0.00 -0.15 -0.04 0.93 0.60 1v1cA17 LEU 32 HD23 -0.30 0.02 -0.09 -0.04 0.89 0.48 1v1cA17 ASP 33 H -0.12 0.17 0.21 -0.55 8.40 8.11 1v1cA17 ASP 33 HA -0.06 0.21 0.92 -0.75 4.63 4.95 1v1cA17 ASP 33 HB2 -0.11 -0.02 0.18 -0.04 2.71 2.72 1v1cA17 ASP 33 HB3 0.01 -0.10 0.12 -0.04 2.70 2.69 1v1cA17 ALA 34 H -0.13 0.17 0.13 -0.55 8.40 8.02 1v1cA17 ALA 34 HA -0.95 0.24 0.79 -0.75 4.34 3.67 1v1cA17 ALA 34 HB3 -0.59 0.02 0.02 -0.04 1.41 0.82 1v1cA17 ALA 35 H 0.08 -0.04 -0.17 -0.55 8.40 7.72 1v1cA17 ALA 35 HA 0.16 -0.02 0.40 -0.75 4.34 4.13 1v1cA17 ALA 35 HB3 0.21 0.00 0.08 -0.04 1.41 1.66 1v1cA17 HIS 36 H 0.23 0.04 0.16 -0.55 8.41 8.30 1v1cA17 HIS 36 HA 0.14 0.00 0.44 -0.75 4.63 4.46 1v1cA17 HIS 36 HB2 0.13 -0.06 -0.17 -0.04 3.26 3.13 1v1cA17 HIS 36 HB3 0.19 0.22 0.25 -0.04 3.20 3.81 1v1cA17 HIS 36 HD2 0.05 -0.08 0.01 -0.04 6.97 6.90 1v1cA17 HIS 36 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 1v1cA17 PRO 37 HA 0.26 0.12 0.22 -0.51 4.44 4.53 1v1cA17 PRO 37 HB2 0.06 0.00 -0.04 -0.04 2.28 2.26 1v1cA17 PRO 37 HB3 0.09 0.05 0.06 -0.04 2.02 2.18 1v1cA17 PRO 37 HG2 0.14 0.03 0.07 -0.04 2.03 2.22 1v1cA17 PRO 37 HG3 0.27 0.08 0.07 -0.04 2.03 2.41 1v1cA17 PRO 37 HD2 0.27 0.07 0.19 -0.04 3.68 4.17 1v1cA17 PRO 37 HD3 0.24 0.07 0.21 -0.04 3.65 4.13 1v1cA17 LEU 38 H 0.12 -0.02 -0.54 -0.55 8.37 7.38 1v1cA17 LEU 38 HA -0.18 0.01 0.36 -0.75 4.35 3.79 1v1cA17 LEU 38 HB2 -0.27 -0.05 0.06 -0.04 1.64 1.34 1v1cA17 LEU 38 HB3 -0.79 0.00 0.05 -0.04 1.64 0.87 1v1cA17 LEU 38 HG -0.20 0.05 -0.25 -0.04 1.64 1.20 1v1cA17 LEU 38 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1v1cA17 LEU 38 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 1v1cA17 ARG 39 H -0.14 0.25 -0.10 -0.55 8.46 7.92 1v1cA17 ARG 39 HA -0.11 0.17 0.85 -0.75 4.34 4.50 1v1cA17 ARG 39 HB2 0.27 0.01 -0.13 -0.04 1.90 2.01 1v1cA17 ARG 39 HB3 -0.02 -0.02 -0.22 -0.04 1.80 1.50 1v1cA17 ARG 39 HG2 -0.18 -0.11 -0.02 -0.04 1.67 1.31 1v1cA17 ARG 39 HG3 0.21 0.06 0.04 -0.04 1.67 1.93 1v1cA17 ARG 39 HD2 -0.15 0.01 -0.09 -0.04 3.22 2.96 1v1cA17 ARG 39 HD3 -0.15 -0.01 -0.09 -0.04 3.22 2.93 1v1cA17 TRP 40 H 0.05 0.28 0.20 -0.55 7.97 7.95 1v1cA17 TRP 40 HA 0.09 0.22 0.86 -0.75 4.62 5.04 1v1cA17 TRP 40 HB2 -0.08 -0.06 0.08 -0.04 3.23 3.12 1v1cA17 TRP 40 HB3 -0.05 0.13 0.06 -0.04 3.23 3.34 1v1cA17 TRP 40 HD1 0.10 0.34 -0.55 -0.04 7.22 7.07 1v1cA17 TRP 40 HE1 0.06 -0.04 -0.39 -0.04 10.20 9.79 1v1cA17 TRP 40 HE3 -0.28 -0.02 -0.04 -0.04 7.59 7.21 1v1cA17 TRP 40 HZ2 0.03 -0.05 -0.03 -0.04 7.44 7.35 1v1cA17 TRP 40 HZ3 -0.14 -0.03 -0.04 -0.04 7.13 6.87 1v1cA17 TRP 40 HH2 0.03 -0.03 -0.03 -0.04 7.19 7.12 1v1cA17 LEU 41 H -0.08 0.26 0.23 -0.55 8.37 8.23 1v1cA17 LEU 41 HA -0.82 0.12 0.63 -0.75 4.35 3.53 1v1cA17 LEU 41 HB2 -1.48 0.05 0.09 -0.04 1.64 0.26 1v1cA17 LEU 41 HB3 -0.40 -0.18 0.25 -0.04 1.64 1.27 1v1cA17 LEU 41 HG -0.37 -0.02 -0.22 -0.04 1.64 1.00 1v1cA17 LEU 41 HD13 -0.90 0.01 -0.06 -0.04 0.93 -0.07 1v1cA17 LEU 41 HD23 -0.26 -0.01 -0.03 -0.04 0.89 0.56 1v1cA17 VAL 42 H -0.31 0.37 0.31 -0.55 8.24 8.06 1v1cA17 VAL 42 HA -0.09 -0.01 1.06 -0.75 4.13 4.33 1v1cA17 VAL 42 HB -0.01 0.12 -0.06 -0.04 2.12 2.13 1v1cA17 VAL 42 HG13 0.05 -0.00 -0.31 -0.04 0.97 0.66 1v1cA17 VAL 42 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.85 1v1cA17 ARG 43 H -0.09 0.59 0.17 -0.55 8.46 8.59 1v1cA17 ARG 43 HA -0.09 0.26 1.01 -0.75 4.34 4.78 1v1cA17 ARG 43 HB2 -0.13 -0.04 -0.14 -0.04 1.90 1.55 1v1cA17 ARG 43 HB3 -0.16 -0.03 0.05 -0.04 1.80 1.61 1v1cA17 ARG 43 HG2 -0.09 0.14 -0.25 -0.04 1.67 1.42 1v1cA17 ARG 43 HG3 -0.08 0.01 -0.13 -0.04 1.67 1.43 1v1cA17 ARG 43 HD2 -0.08 -0.02 -0.08 -0.04 3.22 2.99 1v1cA17 ARG 43 HD3 -0.10 -0.03 -0.10 -0.04 3.22 2.95 1v1cA17 THR 44 H -0.04 0.38 0.24 -0.55 8.28 8.32 1v1cA17 THR 44 HA -0.01 -0.02 0.55 -0.75 4.39 4.16 1v1cA17 THR 44 HB 0.01 0.09 0.10 -0.04 4.32 4.48 1v1cA17 THR 44 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1v1cA17 LYS 45 H 0.01 0.13 0.30 -0.55 8.42 8.30 1v1cA17 LYS 45 HA -0.04 0.11 0.61 -0.75 4.32 4.25 1v1cA17 LYS 45 HB2 0.01 -0.01 0.21 -0.04 1.87 2.03 1v1cA17 LYS 45 HB3 -0.02 0.07 0.09 -0.04 1.79 1.89 1v1cA17 LYS 45 HG2 -0.05 0.05 0.07 -0.04 1.46 1.48 1v1cA17 LYS 45 HG3 -0.01 -0.12 0.14 -0.04 1.46 1.42 1v1cA17 LYS 45 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.59 1v1cA17 LYS 45 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1v1cA17 LYS 45 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1v1cA17 LYS 45 HE3 -0.02 0.06 0.02 -0.04 2.99 3.02 1v1cA17 PRO 46 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1v1cA17 PRO 46 HB2 -0.01 -0.29 0.20 -0.04 2.28 2.14 1v1cA17 PRO 46 HB3 -0.01 0.19 0.12 -0.04 2.02 2.28 1v1cA17 PRO 46 HG2 -0.02 -0.06 0.02 -0.04 2.03 1.93 1v1cA17 PRO 46 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 1v1cA17 PRO 46 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 1v1cA17 PRO 46 HD3 -0.04 0.29 0.30 -0.04 3.65 4.17 1v1cA17 THR 47 H -0.00 0.03 0.20 -0.55 8.28 7.96 1v1cA17 THR 47 HA -0.00 0.30 0.84 -0.75 4.39 4.78 1v1cA17 THR 47 HB -0.00 0.05 0.21 -0.04 4.32 4.54 1v1cA17 THR 47 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 1v1cA17 LYS 48 H -0.01 0.18 -0.06 -0.55 8.42 7.98 1v1cA17 LYS 48 HA -0.01 0.05 0.30 -0.75 4.32 3.90 1v1cA17 LYS 48 HB2 -0.01 -0.03 -0.17 -0.04 1.87 1.63 1v1cA17 LYS 48 HB3 -0.00 0.23 0.13 -0.04 1.79 2.10 1v1cA17 LYS 48 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 1v1cA17 LYS 48 HG3 -0.00 0.01 0.19 -0.04 1.46 1.62 1v1cA17 LYS 48 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.70 1v1cA17 LYS 48 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1v1cA17 LYS 48 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 1v1cA17 LYS 48 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1v1cA17 SER 49 H -0.00 -0.39 -0.66 -0.55 8.46 6.85 1v1cA17 SER 49 HA -0.00 0.17 0.63 -0.75 4.49 4.54 1v1cA17 SER 49 HB2 -0.00 0.10 -0.17 -0.04 3.95 3.83 1v1cA17 SER 49 HB3 -0.00 0.00 -0.09 -0.04 3.93 3.80 1v1cA17 SER 50 H -0.00 -0.37 0.05 -0.55 8.46 7.59 1v1cA17 SER 50 HA 0.00 0.27 0.74 -0.75 4.49 4.74 1v1cA17 SER 50 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1v1cA17 SER 50 HB3 0.00 -0.22 0.15 -0.04 3.93 3.81 1v1cA17 PRO 51 HA -0.01 -0.02 0.37 -0.51 4.44 4.27 1v1cA17 PRO 51 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.32 1v1cA17 PRO 51 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1v1cA17 PRO 51 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1v1cA17 PRO 51 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1v1cA17 PRO 51 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 1v1cA17 PRO 51 HD3 -0.00 0.24 0.22 -0.04 3.65 4.06 1v1cA17 SER 52 H -0.01 0.04 0.20 -0.55 8.46 8.14 1v1cA17 SER 52 HA -0.02 0.11 0.44 -0.75 4.49 4.27 1v1cA17 SER 52 HB2 -0.04 0.11 0.05 -0.04 3.95 4.03 1v1cA17 SER 52 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 1v1cA17 ARG 53 H -0.02 0.22 0.21 -0.55 8.46 8.31 1v1cA17 ARG 53 HA -0.01 0.17 0.89 -0.75 4.34 4.63 1v1cA17 ARG 53 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 1v1cA17 ARG 53 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.76 1v1cA17 ARG 53 HG2 -0.00 0.13 -0.46 -0.04 1.67 1.30 1v1cA17 ARG 53 HG3 0.00 -0.03 -0.07 -0.04 1.67 1.53 1v1cA17 ARG 53 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1v1cA17 ARG 53 HD3 -0.00 0.16 0.05 -0.04 3.22 3.40 1v1cA17 GLN 54 H -0.02 0.21 0.16 -0.55 8.47 8.27 1v1cA17 GLN 54 HA -0.08 0.31 1.17 -0.75 4.36 5.00 1v1cA17 GLN 54 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.12 1v1cA17 GLN 54 HB3 -0.14 0.04 0.04 -0.04 2.02 1.92 1v1cA17 GLN 54 HG2 -0.09 0.07 -0.12 -0.04 2.40 2.22 1v1cA17 GLN 54 HG3 -0.05 -0.06 -0.23 -0.04 2.39 2.00 1v1cA17 GLN 54 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 1v1cA17 GLN 54 HE22 -0.05 -0.02 -0.05 -0.04 7.69 7.53 1v1cA17 GLY 55 H -0.12 0.45 0.25 -0.55 8.43 8.46 1v1cA17 GLY 55 HA2 0.02 0.00 0.10 -0.51 4.01 3.62 1v1cA17 GLY 55 HA3 0.05 0.13 0.59 -0.51 4.01 4.27 1v1cA17 TRP 56 H 0.38 0.34 0.13 -0.55 7.97 8.27 1v1cA17 TRP 56 HA 0.01 0.17 0.76 -0.75 4.62 4.80 1v1cA17 TRP 56 HB2 -0.00 0.13 0.20 -0.04 3.23 3.51 1v1cA17 TRP 56 HB3 -0.01 0.02 -0.07 -0.04 3.23 3.13 1v1cA17 TRP 56 HD1 0.01 0.06 0.08 -0.04 7.22 7.33 1v1cA17 TRP 56 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.13 1v1cA17 TRP 56 HE3 0.05 0.08 -0.39 -0.04 7.59 7.29 1v1cA17 TRP 56 HZ2 0.04 -0.03 -0.03 -0.04 7.44 7.38 1v1cA17 TRP 56 HZ3 0.11 0.24 -0.00 -0.04 7.13 7.44 1v1cA17 TRP 56 HH2 0.07 -0.05 -0.01 -0.04 7.19 7.16 1v1cA17 VAL 57 H 0.05 0.43 0.27 -0.55 8.24 8.45 1v1cA17 VAL 57 HA -0.13 0.16 0.91 -0.75 4.13 4.32 1v1cA17 VAL 57 HB -0.13 0.02 -0.11 -0.04 2.12 1.87 1v1cA17 VAL 57 HG13 -0.53 0.01 -0.02 -0.04 0.97 0.38 1v1cA17 VAL 57 HG23 -0.10 0.04 -0.27 -0.04 0.95 0.58 1v1cA17 SER 58 H -0.21 0.11 0.12 -0.55 8.46 7.93 1v1cA17 SER 58 HA -0.11 0.32 0.73 -0.75 4.49 4.67 1v1cA17 SER 58 HB2 0.21 -0.06 0.18 -0.04 3.95 4.23 1v1cA17 SER 58 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1v1cA17 PRO 59 HA -0.34 0.06 0.35 -0.51 4.44 4.00 1v1cA17 PRO 59 HB2 -0.86 0.05 -0.03 -0.04 2.28 1.39 1v1cA17 PRO 59 HB3 -0.97 -0.01 0.07 -0.04 2.02 1.07 1v1cA17 PRO 59 HG2 -1.41 0.32 0.02 -0.04 2.03 0.91 1v1cA17 PRO 59 HG3 -0.85 -0.06 0.08 -0.04 2.03 1.17 1v1cA17 PRO 59 HD2 -0.40 0.19 0.31 -0.04 3.68 3.73 1v1cA17 PRO 59 HD3 -0.30 0.21 0.52 -0.04 3.65 4.04 1v1cA17 ALA 60 H -0.25 0.12 -0.32 -0.55 8.40 7.40 1v1cA17 ALA 60 HA -0.25 0.10 0.39 -0.75 4.34 3.81 1v1cA17 ALA 60 HB3 -0.39 0.00 0.05 -0.04 1.41 1.03 1v1cA17 TYR 61 H -0.01 0.18 -0.29 -0.55 8.29 7.62 1v1cA17 TYR 61 HA -0.00 0.19 0.66 -0.75 4.56 4.65 1v1cA17 TYR 61 HB2 0.04 0.03 0.02 -0.04 3.06 3.11 1v1cA17 TYR 61 HB3 0.05 -0.09 0.13 -0.04 2.98 3.02 1v1cA17 TYR 61 HD2 0.04 0.01 -0.01 -0.04 7.15 7.15 1v1cA17 TYR 61 HE2 0.02 0.00 -0.03 -0.04 6.85 6.81 1v1cA17 LEU 62 H -0.05 0.37 -0.68 -0.55 8.37 7.46 1v1cA17 LEU 62 HA 0.08 0.18 0.82 -0.75 4.35 4.68 1v1cA17 LEU 62 HB2 -0.19 0.04 0.08 -0.04 1.64 1.53 1v1cA17 LEU 62 HB3 -0.07 -0.05 -0.12 -0.04 1.64 1.36 1v1cA17 LEU 62 HG 0.08 -0.03 -0.20 -0.04 1.64 1.45 1v1cA17 LEU 62 HD13 -0.04 0.10 -0.30 -0.04 0.93 0.65 1v1cA17 LEU 62 HD23 -0.19 -0.01 -0.18 -0.04 0.89 0.47 1v1cA17 ASP 63 H 0.22 0.20 0.19 -0.55 8.40 8.46 1v1cA17 ASP 63 HA 0.18 0.17 0.96 -0.75 4.63 5.19 1v1cA17 ASP 63 HB2 0.11 -0.05 0.16 -0.04 2.71 2.89 1v1cA17 ASP 63 HB3 0.10 0.06 0.04 -0.04 2.70 2.85 1v1cA17 ARG 64 H 0.23 0.15 0.10 -0.55 8.46 8.38 1v1cA17 ARG 64 HA -0.43 0.03 0.29 -0.75 4.34 3.47 1v1cA17 ARG 64 HB2 -0.07 -0.00 -0.03 -0.04 1.90 1.76 1v1cA17 ARG 64 HB3 0.18 0.03 0.07 -0.04 1.80 2.04 1v1cA17 ARG 64 HG2 0.03 -0.00 -0.12 -0.04 1.67 1.53 1v1cA17 ARG 64 HG3 0.05 0.01 -0.04 -0.04 1.67 1.64 1v1cA17 ARG 64 HD2 0.13 0.05 0.06 -0.04 3.22 3.42 1v1cA17 ARG 64 HD3 0.11 -0.11 0.16 -0.04 3.22 3.35 1v1cA17 ARG 65 H -0.24 0.15 0.06 -0.55 8.46 7.88 1v1cA17 ARG 65 HA -0.02 0.09 0.85 -0.75 4.34 4.51 1v1cA17 ARG 65 HB2 0.04 0.04 -0.07 -0.04 1.90 1.86 1v1cA17 ARG 65 HB3 -0.02 0.16 0.22 -0.04 1.80 2.12 1v1cA17 ARG 65 HG2 -0.01 0.05 -0.19 -0.04 1.67 1.48 1v1cA17 ARG 65 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1v1cA17 ARG 65 HD2 0.16 -0.01 -0.06 -0.04 3.22 3.26 1v1cA17 ARG 65 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 1v1cA17 LEU 66 H -0.02 0.15 0.10 -0.55 8.37 8.04 1v1cA17 LEU 66 HA -0.04 0.12 0.71 -0.75 4.35 4.37 1v1cA17 LEU 66 HB2 -0.02 0.05 0.00 -0.04 1.64 1.62 1v1cA17 LEU 66 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.60 1v1cA17 LEU 66 HG -0.01 -0.04 0.12 -0.04 1.64 1.67 1v1cA17 LEU 66 HD13 -0.01 0.00 -0.21 -0.04 0.93 0.67 1v1cA17 LEU 66 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 1v1cA17 LYS 67 H -0.03 0.21 0.21 -0.55 8.42 8.26 1v1cA17 LYS 67 HA -0.03 0.18 0.92 -0.75 4.32 4.64 1v1cA17 LYS 67 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 1v1cA17 LYS 67 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.71 1v1cA17 LYS 67 HG2 -0.04 0.05 -0.40 -0.04 1.46 1.03 1v1cA17 LYS 67 HG3 -0.04 -0.02 -0.05 -0.04 1.46 1.31 1v1cA17 LYS 67 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 1v1cA17 LYS 67 HD3 -0.04 0.13 0.04 -0.04 1.68 1.77 1v1cA17 LYS 67 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.80 1v1cA17 LYS 67 HE3 -0.08 0.04 -0.11 -0.04 2.99 2.80 1v1cA17 LEU 68 H -0.02 0.17 0.05 -0.55 8.37 8.01 1v1cA17 LEU 68 HA -0.02 0.05 0.19 -0.75 4.35 3.82 1v1cA17 LEU 68 HB2 -0.02 -0.04 -0.24 -0.04 1.64 1.30 1v1cA17 LEU 68 HB3 -0.02 0.16 0.11 -0.04 1.64 1.85 1v1cA17 LEU 68 HG -0.01 0.01 0.01 -0.04 1.64 1.60 1v1cA17 LEU 68 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 1v1cA17 LEU 68 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86