============================================================================= 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 6 0.840 2.813 3.970 6.891 -99.200 -91.000 HIS 12 0.900 -15.610 -0.976 6.240 -99.200 -91.000 PHE 29 1.000 1.402 -5.355 0.186 -99.200 -91.000 PHE 30 1.000 9.429 -5.099 2.882 -99.200 -91.000 PHE 33 1.000 0.771 -5.169 11.403 -99.200 -91.000 TYR 44 0.840 0.583 7.544 7.880 -99.200 -91.000 TRP 61 1.040 -9.658 5.924 1.854 -99.200 -91.000 TRP6 61 1.020 -9.881 3.707 1.115 -99.200 -91.000 PHE 63 1.000 -6.212 3.538 -2.740 -99.200 -91.000 TRP 71 1.040 1.072 7.085 -6.940 -99.200 -91.000 TRP6 71 1.020 1.780 5.613 -5.254 -99.200 -91.000 HIS 77 0.900 14.721 7.856 -10.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA4 MET 1 HA 0.08 -0.03 0.22 -0.75 4.52 4.04 1xpvA4 MET 1 HB2 0.17 -0.03 0.06 -0.04 2.15 2.31 1xpvA4 MET 1 HB3 0.31 -0.09 0.04 -0.04 2.03 2.25 1xpvA4 MET 1 HG2 0.07 0.01 -0.10 -0.04 2.63 2.57 1xpvA4 MET 1 HG3 0.07 0.01 0.02 -0.04 2.56 2.61 1xpvA4 MET 1 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 1xpvA4 ALA 2 H 0.28 0.06 0.07 -0.55 8.40 8.26 1xpvA4 ALA 2 HA -0.02 0.19 0.85 -0.75 4.34 4.61 1xpvA4 ALA 2 HB3 -0.35 -0.01 0.12 -0.04 1.41 1.13 1xpvA4 LEU 3 H -0.01 0.09 0.21 -0.55 8.37 8.11 1xpvA4 LEU 3 HA 0.06 0.19 0.56 -0.75 4.35 4.41 1xpvA4 LEU 3 HB2 0.03 -0.08 0.08 -0.04 1.64 1.63 1xpvA4 LEU 3 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 1xpvA4 LEU 3 HG 0.02 -0.03 0.10 -0.04 1.64 1.69 1xpvA4 LEU 3 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1xpvA4 LEU 3 HD23 0.10 0.02 -0.01 -0.04 0.89 0.95 1xpvA4 THR 4 H 0.02 0.43 0.22 -0.55 8.28 8.41 1xpvA4 THR 4 HA -0.04 0.24 0.66 -0.75 4.39 4.50 1xpvA4 THR 4 HB -0.05 -0.01 0.00 -0.04 4.32 4.22 1xpvA4 THR 4 HG23 -0.48 -0.03 -0.16 -0.04 1.22 0.51 1xpvA4 LEU 5 H -0.16 0.34 0.14 -0.55 8.37 8.15 1xpvA4 LEU 5 HA -0.09 0.37 1.11 -0.75 4.35 4.99 1xpvA4 LEU 5 HB2 -0.20 -0.01 -0.03 -0.04 1.64 1.35 1xpvA4 LEU 5 HB3 -0.31 -0.03 0.11 -0.04 1.64 1.36 1xpvA4 LEU 5 HG -0.04 0.08 -0.34 -0.04 1.64 1.29 1xpvA4 LEU 5 HD13 0.03 0.01 -0.20 -0.04 0.93 0.72 1xpvA4 LEU 5 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 1xpvA4 TYR 6 H -0.01 0.44 0.25 -0.55 8.29 8.42 1xpvA4 TYR 6 HA -0.07 0.10 0.59 -0.75 4.56 4.44 1xpvA4 TYR 6 HB2 -0.44 0.24 0.36 -0.04 3.06 3.17 1xpvA4 TYR 6 HB3 -0.28 -0.14 0.09 -0.04 2.98 2.61 1xpvA4 TYR 6 HD2 -0.14 0.10 0.04 -0.04 7.15 7.11 1xpvA4 TYR 6 HE2 0.13 -0.01 -0.07 -0.04 6.85 6.86 1xpvA4 GLN 7 H 0.13 0.62 0.53 -0.55 8.47 9.20 1xpvA4 GLN 7 HA 0.03 0.13 0.74 -0.75 4.36 4.51 1xpvA4 GLN 7 HB2 0.21 -0.01 -0.02 -0.04 2.15 2.29 1xpvA4 GLN 7 HB3 0.08 -0.05 0.10 -0.04 2.02 2.11 1xpvA4 GLN 7 HG2 0.02 -0.05 -0.16 -0.04 2.40 2.17 1xpvA4 GLN 7 HG3 0.04 0.20 -0.81 -0.04 2.39 1.78 1xpvA4 GLN 7 HE21 0.06 -0.12 -0.10 -0.04 6.97 6.77 1xpvA4 GLN 7 HE22 0.10 -0.01 -0.09 -0.04 7.69 7.66 1xpvA4 ARG 8 H 0.03 0.27 0.14 -0.55 8.46 8.35 1xpvA4 ARG 8 HA 0.07 0.10 0.91 -0.75 4.34 4.66 1xpvA4 ARG 8 HB2 0.01 -0.11 0.15 -0.04 1.90 1.91 1xpvA4 ARG 8 HB3 0.03 0.04 -0.11 -0.04 1.80 1.71 1xpvA4 ARG 8 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.59 1xpvA4 ARG 8 HG3 -0.02 0.06 -0.31 -0.04 1.67 1.36 1xpvA4 ARG 8 HD2 -0.03 -0.10 0.01 -0.04 3.22 3.07 1xpvA4 ARG 8 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1xpvA4 ASP 9 H -0.02 0.08 0.13 -0.55 8.40 8.04 1xpvA4 ASP 9 HA -0.08 0.09 0.31 -0.75 4.63 4.20 1xpvA4 ASP 9 HB2 -0.05 0.02 0.14 -0.04 2.71 2.78 1xpvA4 ASP 9 HB3 -0.03 -0.10 0.19 -0.04 2.70 2.71 1xpvA4 ASP 10 H -0.02 0.02 -0.06 -0.55 8.40 7.80 1xpvA4 ASP 10 HA -0.01 0.04 0.34 -0.75 4.63 4.25 1xpvA4 ASP 10 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.74 1xpvA4 ASP 10 HB3 -0.04 -0.04 0.05 -0.04 2.70 2.63 1xpvA4 CYS 11 H 0.01 0.18 0.25 -0.55 8.50 8.39 1xpvA4 CYS 11 HA 0.00 0.07 1.01 -0.75 4.58 4.91 1xpvA4 CYS 11 HB2 0.01 -0.06 0.06 -0.04 2.97 2.94 1xpvA4 CYS 11 HB3 0.00 0.17 0.08 -0.04 2.97 3.19 1xpvA4 HIS 12 H 0.03 -0.09 0.10 -0.55 8.41 7.90 1xpvA4 HIS 12 HA -0.01 0.18 0.52 -0.75 4.63 4.57 1xpvA4 HIS 12 HB2 -0.03 0.22 -0.10 -0.04 3.26 3.32 1xpvA4 HIS 12 HB3 -0.06 -0.10 -0.02 -0.04 3.20 2.98 1xpvA4 HIS 12 HD2 -0.00 0.03 0.03 -0.04 6.97 6.98 1xpvA4 HIS 12 HE1 0.04 0.03 -0.04 -0.04 7.75 7.73 1xpvA4 LEU 13 H -0.00 0.23 0.15 -0.55 8.37 8.20 1xpvA4 LEU 13 HA -0.04 0.18 0.53 -0.75 4.35 4.26 1xpvA4 LEU 13 HB2 -0.25 0.02 0.14 -0.04 1.64 1.51 1xpvA4 LEU 13 HB3 -0.50 0.03 0.10 -0.04 1.64 1.23 1xpvA4 LEU 13 HG -2.40 0.02 0.06 -0.04 1.64 -0.73 1xpvA4 LEU 13 HD13 0.22 0.01 0.04 -0.04 0.93 1.16 1xpvA4 LEU 13 HD23 -1.08 0.03 0.03 -0.04 0.89 -0.18 1xpvA4 CYS 14 H -0.13 -0.03 0.01 -0.55 8.50 7.80 1xpvA4 CYS 14 HA -0.14 0.22 0.53 -0.75 4.58 4.44 1xpvA4 CYS 14 HB2 -0.03 -0.02 0.11 -0.04 2.97 2.99 1xpvA4 CYS 14 HB3 -0.01 0.11 0.04 -0.04 2.97 3.07 1xpvA4 ASP 15 H -0.00 -0.10 -0.33 -0.55 8.40 7.42 1xpvA4 ASP 15 HA 0.04 0.08 0.31 -0.75 4.63 4.31 1xpvA4 ASP 15 HB2 -0.01 -0.13 -0.05 -0.04 2.71 2.49 1xpvA4 ASP 15 HB3 -0.02 0.20 -0.01 -0.04 2.70 2.83 1xpvA4 GLN 16 H 0.10 0.30 -0.40 -0.55 8.47 7.92 1xpvA4 GLN 16 HA 0.15 0.06 0.45 -0.75 4.36 4.26 1xpvA4 GLN 16 HB2 0.41 0.10 0.15 -0.04 2.15 2.77 1xpvA4 GLN 16 HB3 0.46 0.02 0.02 -0.04 2.02 2.48 1xpvA4 GLN 16 HG2 0.11 -0.03 0.02 -0.04 2.40 2.46 1xpvA4 GLN 16 HG3 0.12 0.04 0.04 -0.04 2.39 2.55 1xpvA4 GLN 16 HE21 0.27 -0.01 0.01 -0.04 6.97 7.20 1xpvA4 GLN 16 HE22 0.17 -0.00 0.01 -0.04 7.69 7.83 1xpvA4 ALA 17 H 0.25 0.17 -0.45 -0.55 8.40 7.82 1xpvA4 ALA 17 HA 0.68 0.11 0.51 -0.75 4.34 4.88 1xpvA4 ALA 17 HB3 0.43 0.04 0.13 -0.04 1.41 1.96 1xpvA4 VAL 18 H 0.11 0.66 0.03 -0.55 8.24 8.49 1xpvA4 VAL 18 HA 0.01 0.03 0.34 -0.75 4.13 3.76 1xpvA4 VAL 18 HB 0.08 0.09 0.11 -0.04 2.12 2.36 1xpvA4 VAL 18 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 1xpvA4 VAL 18 HG23 0.08 0.02 -0.01 -0.04 0.95 0.99 1xpvA4 GLU 19 H 0.09 0.35 -0.50 -0.55 8.60 7.99 1xpvA4 GLU 19 HA 0.04 0.01 0.37 -0.75 4.29 3.96 1xpvA4 GLU 19 HB2 0.08 0.12 0.16 -0.04 2.09 2.42 1xpvA4 GLU 19 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 1xpvA4 GLU 19 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1xpvA4 GLU 19 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 1xpvA4 ALA 20 H 0.06 0.47 -0.16 -0.55 8.40 8.21 1xpvA4 ALA 20 HA -0.03 -0.05 0.35 -0.75 4.34 3.85 1xpvA4 ALA 20 HB3 -0.14 0.04 -0.00 -0.04 1.41 1.26 1xpvA4 LEU 21 H -0.08 0.49 -0.32 -0.55 8.37 7.92 1xpvA4 LEU 21 HA -0.10 0.03 0.37 -0.75 4.35 3.89 1xpvA4 LEU 21 HB2 -0.08 0.07 0.15 -0.04 1.64 1.75 1xpvA4 LEU 21 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.55 1xpvA4 LEU 21 HG -0.20 -0.00 -0.05 -0.04 1.64 1.35 1xpvA4 LEU 21 HD13 -0.29 -0.00 -0.13 -0.04 0.93 0.46 1xpvA4 LEU 21 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.59 1xpvA4 ALA 22 H 0.03 0.74 0.03 -0.55 8.40 8.66 1xpvA4 ALA 22 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 1xpvA4 ALA 22 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1xpvA4 GLN 23 H 0.00 0.71 -0.14 -0.55 8.47 8.51 1xpvA4 GLN 23 HA 0.01 0.01 0.39 -0.75 4.36 4.01 1xpvA4 GLN 23 HB2 -0.01 0.07 0.19 -0.04 2.15 2.37 1xpvA4 GLN 23 HB3 -0.00 -0.10 0.03 -0.04 2.02 1.90 1xpvA4 GLN 23 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 1xpvA4 GLN 23 HG3 0.01 0.06 -0.04 -0.04 2.39 2.38 1xpvA4 GLN 23 HE21 0.02 0.01 -0.04 -0.04 6.97 6.91 1xpvA4 GLN 23 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1xpvA4 ALA 24 H -0.02 0.63 -0.15 -0.55 8.40 8.31 1xpvA4 ALA 24 HA -0.00 -0.01 0.49 -0.75 4.34 4.06 1xpvA4 ALA 24 HB3 -0.02 0.06 0.14 -0.04 1.41 1.54 1xpvA4 ARG 25 H 0.01 0.27 -0.75 -0.55 8.46 7.45 1xpvA4 ARG 25 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1xpvA4 ARG 25 HB2 0.01 0.13 -0.34 -0.04 1.90 1.65 1xpvA4 ARG 25 HB3 0.01 -0.08 0.23 -0.04 1.80 1.92 1xpvA4 ARG 25 HG2 0.01 0.15 0.09 -0.04 1.67 1.87 1xpvA4 ARG 25 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.59 1xpvA4 ARG 25 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1xpvA4 ARG 25 HD3 0.01 -0.05 0.03 -0.04 3.22 3.16 1xpvA4 ALA 26 H 0.03 0.40 -0.15 -0.55 8.40 8.13 1xpvA4 ALA 26 HA 0.03 0.07 0.26 -0.75 4.34 3.94 1xpvA4 ALA 26 HB3 0.05 -0.00 -0.04 -0.04 1.41 1.37 1xpvA4 GLY 27 H 0.08 0.04 -0.29 -0.55 8.43 7.72 1xpvA4 GLY 27 HA2 0.02 -0.01 0.17 -0.51 4.01 3.68 1xpvA4 GLY 27 HA3 0.02 0.20 0.88 -0.51 4.01 4.60 1xpvA4 ALA 28 H -0.04 0.17 0.15 -0.55 8.40 8.14 1xpvA4 ALA 28 HA -0.27 0.13 0.77 -0.75 4.34 4.21 1xpvA4 ALA 28 HB3 -0.16 0.01 0.07 -0.04 1.41 1.29 1xpvA4 PHE 29 H -0.65 0.25 0.18 -0.55 8.34 7.57 1xpvA4 PHE 29 HA -0.39 0.09 0.49 -0.75 4.62 4.05 1xpvA4 PHE 29 HB2 -0.09 -0.00 -0.03 -0.04 3.15 2.98 1xpvA4 PHE 29 HB3 -0.10 0.13 -0.25 -0.04 3.06 2.80 1xpvA4 PHE 29 HD2 -0.04 0.12 -0.56 -0.04 7.28 6.76 1xpvA4 PHE 29 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.19 1xpvA4 PHE 29 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.17 1xpvA4 PHE 30 H 0.17 0.45 0.08 -0.55 8.34 8.48 1xpvA4 PHE 30 HA 0.00 0.14 0.96 -0.75 4.62 4.96 1xpvA4 PHE 30 HB2 0.01 0.24 0.12 -0.04 3.15 3.47 1xpvA4 PHE 30 HB3 -0.04 0.01 -0.02 -0.04 3.06 2.97 1xpvA4 PHE 30 HD2 -0.01 0.09 -0.01 -0.04 7.28 7.31 1xpvA4 PHE 30 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1xpvA4 PHE 30 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 1xpvA4 SER 31 H 0.10 0.17 0.17 -0.55 8.46 8.35 1xpvA4 SER 31 HA 0.03 0.21 0.94 -0.75 4.49 4.92 1xpvA4 SER 31 HB2 0.10 -0.00 0.01 -0.04 3.95 4.02 1xpvA4 SER 31 HB3 -0.17 -0.03 -0.02 -0.04 3.93 3.67 1xpvA4 VAL 32 H -0.20 0.38 0.11 -0.55 8.24 7.98 1xpvA4 VAL 32 HA -0.42 0.16 0.88 -0.75 4.13 3.99 1xpvA4 VAL 32 HB -0.38 -0.01 -0.07 -0.04 2.12 1.61 1xpvA4 VAL 32 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.83 1xpvA4 VAL 32 HG23 -0.18 0.04 -0.31 -0.04 0.95 0.46 1xpvA4 PHE 33 H -0.24 0.21 0.13 -0.55 8.34 7.89 1xpvA4 PHE 33 HA 0.05 0.41 1.07 -0.75 4.62 5.40 1xpvA4 PHE 33 HB2 0.04 0.06 0.19 -0.04 3.15 3.39 1xpvA4 PHE 33 HB3 0.03 -0.10 0.09 -0.04 3.06 3.03 1xpvA4 PHE 33 HD2 0.03 0.05 -0.13 -0.04 7.28 7.19 1xpvA4 PHE 33 HE2 0.03 0.02 -0.10 -0.04 7.38 7.29 1xpvA4 PHE 33 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 1xpvA4 ILE 34 H 0.19 0.51 0.28 -0.55 8.25 8.68 1xpvA4 ILE 34 HA 0.16 0.07 0.44 -0.75 4.18 4.10 1xpvA4 ILE 34 HB 0.12 -0.05 -0.14 -0.04 1.89 1.78 1xpvA4 ILE 34 HG12 0.06 0.04 -0.15 -0.04 1.49 1.40 1xpvA4 ILE 34 HG13 0.08 -0.05 -0.22 -0.04 1.21 0.97 1xpvA4 ILE 34 HG23 0.12 0.02 -0.06 -0.04 0.93 0.97 1xpvA4 ILE 34 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.80 1xpvA4 ASP 35 H 0.14 0.01 -0.25 -0.55 8.40 7.76 1xpvA4 ASP 35 HA 0.05 0.03 0.33 -0.75 4.63 4.29 1xpvA4 ASP 35 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 1xpvA4 ASP 35 HB3 0.03 -0.10 0.14 -0.04 2.70 2.73 1xpvA4 ASP 36 H 0.03 0.12 0.08 -0.55 8.40 8.08 1xpvA4 ASP 36 HA 0.03 0.00 0.38 -0.75 4.63 4.29 1xpvA4 ASP 36 HB2 0.05 -0.04 -0.38 -0.04 2.71 2.30 1xpvA4 ASP 36 HB3 0.06 0.11 0.33 -0.04 2.70 3.16 1xpvA4 ASP 37 H 0.07 0.61 -0.68 -0.55 8.40 7.86 1xpvA4 ASP 37 HA 0.04 0.02 0.48 -0.75 4.63 4.42 1xpvA4 ASP 37 HB2 0.09 0.14 0.18 -0.04 2.71 3.08 1xpvA4 ASP 37 HB3 0.07 -0.24 0.09 -0.04 2.70 2.57 1xpvA4 ALA 38 H 0.03 0.27 0.33 -0.55 8.40 8.48 1xpvA4 ALA 38 HA 0.02 0.10 0.44 -0.75 4.34 4.14 1xpvA4 ALA 38 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1xpvA4 ALA 39 H 0.02 0.10 -0.07 -0.55 8.40 7.90 1xpvA4 ALA 39 HA -0.01 0.13 0.38 -0.75 4.34 4.08 1xpvA4 ALA 39 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1xpvA4 LEU 40 H 0.04 0.08 -0.25 -0.55 8.37 7.70 1xpvA4 LEU 40 HA -0.00 0.12 0.40 -0.75 4.35 4.11 1xpvA4 LEU 40 HB2 0.11 0.14 0.10 -0.04 1.64 1.95 1xpvA4 LEU 40 HB3 0.18 0.01 0.01 -0.04 1.64 1.79 1xpvA4 LEU 40 HG 0.09 -0.10 0.01 -0.04 1.64 1.60 1xpvA4 LEU 40 HD13 0.21 0.02 -0.07 -0.04 0.93 1.05 1xpvA4 LEU 40 HD23 0.10 0.02 -0.08 -0.04 0.89 0.88 1xpvA4 GLU 41 H 0.04 0.38 -0.36 -0.55 8.60 8.12 1xpvA4 GLU 41 HA 0.07 -0.10 0.41 -0.75 4.29 3.91 1xpvA4 GLU 41 HB2 0.02 0.03 0.21 -0.04 2.09 2.30 1xpvA4 GLU 41 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.90 1xpvA4 GLU 41 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 1xpvA4 GLU 41 HG3 0.04 0.01 -0.23 -0.04 2.34 2.13 1xpvA4 SER 42 H -0.00 0.80 -0.07 -0.55 8.46 8.65 1xpvA4 SER 42 HA -0.02 0.02 0.34 -0.75 4.49 4.08 1xpvA4 SER 42 HB2 -0.02 0.13 0.13 -0.04 3.95 4.15 1xpvA4 SER 42 HB3 -0.04 0.03 -0.07 -0.04 3.93 3.81 1xpvA4 ALA 43 H -0.08 0.26 -0.47 -0.55 8.40 7.57 1xpvA4 ALA 43 HA -0.19 0.04 0.44 -0.75 4.34 3.88 1xpvA4 ALA 43 HB3 -0.35 0.04 0.07 -0.04 1.41 1.13 1xpvA4 TYR 44 H -0.02 0.52 -0.18 -0.55 8.29 8.06 1xpvA4 TYR 44 HA -0.07 0.18 0.82 -0.75 4.56 4.74 1xpvA4 TYR 44 HB2 -0.10 0.00 0.06 -0.04 3.06 2.98 1xpvA4 TYR 44 HB3 -0.08 -0.13 -0.60 -0.04 2.98 2.12 1xpvA4 TYR 44 HD2 -0.20 -0.01 -0.04 -0.04 7.15 6.86 1xpvA4 TYR 44 HE2 -0.69 -0.04 -0.06 -0.04 6.85 6.01 1xpvA4 GLY 45 H 0.12 0.08 0.10 -0.55 8.43 8.19 1xpvA4 GLY 45 HA2 0.03 -0.10 0.42 -0.51 4.01 3.85 1xpvA4 GLY 45 HA3 0.02 0.13 0.42 -0.51 4.01 4.08 1xpvA4 LEU 46 H 0.02 0.70 0.39 -0.55 8.37 8.93 1xpvA4 LEU 46 HA -0.03 0.11 0.77 -0.75 4.35 4.44 1xpvA4 LEU 46 HB2 -0.00 0.07 0.15 -0.04 1.64 1.82 1xpvA4 LEU 46 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.61 1xpvA4 LEU 46 HG -0.01 0.01 0.03 -0.04 1.64 1.62 1xpvA4 LEU 46 HD13 -0.04 -0.01 0.08 -0.04 0.93 0.91 1xpvA4 LEU 46 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1xpvA4 ARG 47 H 0.06 0.42 -0.24 -0.55 8.46 8.15 1xpvA4 ARG 47 HA -0.01 0.16 0.56 -0.75 4.34 4.31 1xpvA4 ARG 47 HB2 0.25 0.05 0.09 -0.04 1.90 2.26 1xpvA4 ARG 47 HB3 0.15 0.02 0.08 -0.04 1.80 2.01 1xpvA4 ARG 47 HG2 0.07 -0.01 0.01 -0.04 1.67 1.69 1xpvA4 ARG 47 HG3 0.04 -0.10 -0.11 -0.04 1.67 1.46 1xpvA4 ARG 47 HD2 0.03 0.01 0.08 -0.04 3.22 3.29 1xpvA4 ARG 47 HD3 0.05 0.12 0.12 -0.04 3.22 3.47 1xpvA4 VAL 48 H -0.06 0.22 -1.10 -0.55 8.24 6.75 1xpvA4 VAL 48 HA -0.16 -0.02 0.14 -0.75 4.13 3.34 1xpvA4 VAL 48 HB -0.09 0.08 -0.06 -0.04 2.12 2.00 1xpvA4 VAL 48 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.57 1xpvA4 VAL 48 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.81 1xpvA4 PRO 49 HA -0.07 0.26 0.52 -0.51 4.44 4.63 1xpvA4 PRO 49 HB2 -0.33 0.06 0.13 -0.04 2.28 2.10 1xpvA4 PRO 49 HB3 -0.34 -0.12 -0.02 -0.04 2.02 1.50 1xpvA4 PRO 49 HG2 -0.73 0.06 0.04 -0.04 2.03 1.36 1xpvA4 PRO 49 HG3 -0.62 -0.12 -0.01 -0.04 2.03 1.23 1xpvA4 PRO 49 HD2 -0.18 0.09 -0.18 -0.04 3.68 3.37 1xpvA4 PRO 49 HD3 -0.21 0.00 0.02 -0.04 3.65 3.43 1xpvA4 VAL 50 H -0.05 0.58 0.26 -0.55 8.24 8.48 1xpvA4 VAL 50 HA 0.09 0.15 0.97 -0.75 4.13 4.59 1xpvA4 VAL 50 HB -0.36 0.03 0.09 -0.04 2.12 1.83 1xpvA4 VAL 50 HG13 0.22 -0.00 -0.17 -0.04 0.97 0.98 1xpvA4 VAL 50 HG23 0.12 -0.05 -0.19 -0.04 0.95 0.79 1xpvA4 LEU 51 H 0.10 0.34 0.16 -0.55 8.37 8.42 1xpvA4 LEU 51 HA 0.05 0.17 0.91 -0.75 4.35 4.72 1xpvA4 LEU 51 HB2 0.11 0.06 0.05 -0.04 1.64 1.81 1xpvA4 LEU 51 HB3 -0.11 -0.03 -0.01 -0.04 1.64 1.45 1xpvA4 LEU 51 HG -0.04 -0.04 -0.10 -0.04 1.64 1.42 1xpvA4 LEU 51 HD13 -0.19 -0.00 -0.10 -0.04 0.93 0.61 1xpvA4 LEU 51 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.74 1xpvA4 ARG 52 H 0.12 0.43 0.34 -0.55 8.46 8.80 1xpvA4 ARG 52 HA 0.34 0.22 1.25 -0.75 4.34 5.39 1xpvA4 ARG 52 HB2 0.33 -0.06 -0.10 -0.04 1.90 2.02 1xpvA4 ARG 52 HB3 0.21 0.02 0.10 -0.04 1.80 2.09 1xpvA4 ARG 52 HG2 0.19 0.18 -0.09 -0.04 1.67 1.91 1xpvA4 ARG 52 HG3 0.24 0.04 0.12 -0.04 1.67 2.03 1xpvA4 ARG 52 HD2 0.22 -0.06 -0.15 -0.04 3.22 3.20 1xpvA4 ARG 52 HD3 0.33 -0.05 -0.09 -0.04 3.22 3.37 1xpvA4 ASP 53 H 0.29 0.77 0.43 -0.55 8.40 9.33 1xpvA4 ASP 53 HA 0.11 0.18 0.92 -0.75 4.63 5.08 1xpvA4 ASP 53 HB2 0.01 0.00 0.14 -0.04 2.71 2.82 1xpvA4 ASP 53 HB3 -0.05 -0.19 0.09 -0.04 2.70 2.51 1xpvA4 PRO 54 HA 0.07 0.15 0.43 -0.51 4.44 4.58 1xpvA4 PRO 54 HB2 0.04 -0.03 -0.03 -0.04 2.28 2.22 1xpvA4 PRO 54 HB3 0.07 0.11 -0.32 -0.04 2.02 1.84 1xpvA4 PRO 54 HG2 0.00 -0.01 0.07 -0.04 2.03 2.06 1xpvA4 PRO 54 HG3 0.02 0.04 0.03 -0.04 2.03 2.07 1xpvA4 PRO 54 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 1xpvA4 PRO 54 HD3 0.02 0.07 0.02 -0.04 3.65 3.72 1xpvA4 MET 55 H 0.00 0.07 -0.10 -0.55 8.47 7.90 1xpvA4 MET 55 HA 0.04 0.10 0.40 -0.75 4.52 4.31 1xpvA4 MET 55 HB2 -0.04 -0.11 0.04 -0.04 2.15 2.00 1xpvA4 MET 55 HB3 0.03 0.01 -0.05 -0.04 2.03 1.98 1xpvA4 MET 55 HG2 0.03 0.08 0.02 -0.04 2.63 2.72 1xpvA4 MET 55 HG3 0.04 0.01 0.01 -0.04 2.56 2.59 1xpvA4 MET 55 HE3 -0.02 0.04 0.03 -0.04 2.10 2.11 1xpvA4 GLY 56 H 0.06 -0.13 -0.24 -0.55 8.43 7.57 1xpvA4 GLY 56 HA2 0.09 0.08 0.17 -0.51 4.01 3.84 1xpvA4 GLY 56 HA3 0.07 0.18 0.83 -0.51 4.01 4.58 1xpvA4 ARG 57 H 0.14 0.06 0.19 -0.55 8.46 8.30 1xpvA4 ARG 57 HA 0.21 0.22 0.85 -0.75 4.34 4.86 1xpvA4 ARG 57 HB2 0.08 -0.02 -0.06 -0.04 1.90 1.86 1xpvA4 ARG 57 HB3 0.33 0.06 0.07 -0.04 1.80 2.23 1xpvA4 ARG 57 HG2 0.08 0.28 -0.60 -0.04 1.67 1.38 1xpvA4 ARG 57 HG3 -0.01 -0.10 -0.32 -0.04 1.67 1.20 1xpvA4 ARG 57 HD2 -0.07 0.04 -0.10 -0.04 3.22 3.05 1xpvA4 ARG 57 HD3 0.08 -0.00 -0.04 -0.04 3.22 3.21 1xpvA4 GLU 58 H 0.37 0.24 0.22 -0.55 8.60 8.88 1xpvA4 GLU 58 HA 0.39 0.20 1.05 -0.75 4.29 5.18 1xpvA4 GLU 58 HB2 0.09 0.03 0.04 -0.04 2.09 2.21 1xpvA4 GLU 58 HB3 0.21 -0.01 0.02 -0.04 1.99 2.17 1xpvA4 GLU 58 HG2 0.15 0.02 -0.10 -0.04 2.34 2.36 1xpvA4 GLU 58 HG3 0.19 -0.11 -0.16 -0.04 2.34 2.22 1xpvA4 LEU 59 H -0.34 0.57 0.31 -0.55 8.37 8.37 1xpvA4 LEU 59 HA -0.61 0.15 0.97 -0.75 4.35 4.10 1xpvA4 LEU 59 HB2 -2.88 0.00 -0.14 -0.04 1.64 -1.42 1xpvA4 LEU 59 HB3 -0.67 -0.02 -0.01 -0.04 1.64 0.90 1xpvA4 LEU 59 HG -0.18 0.13 -0.05 -0.04 1.64 1.50 1xpvA4 LEU 59 HD13 -0.80 -0.01 0.06 -0.04 0.93 0.14 1xpvA4 LEU 59 HD23 -0.24 0.02 -0.07 -0.04 0.89 0.56 1xpvA4 ASP 60 H -0.21 0.11 0.11 -0.55 8.40 7.86 1xpvA4 ASP 60 HA -0.07 0.02 0.39 -0.75 4.63 4.22 1xpvA4 ASP 60 HB2 -0.14 -0.03 0.15 -0.04 2.71 2.66 1xpvA4 ASP 60 HB3 -0.25 0.19 -0.05 -0.04 2.70 2.55 1xpvA4 TRP 61 H 0.03 0.07 0.20 -0.55 7.97 7.72 1xpvA4 TRP 61 HA -0.45 0.11 0.40 -0.75 4.62 3.93 1xpvA4 TRP 61 HB2 -0.17 0.31 0.22 -0.04 3.23 3.55 1xpvA4 TRP 61 HB3 -0.19 -0.09 0.21 -0.04 3.23 3.12 1xpvA4 TRP 61 HD1 -0.12 -0.01 0.02 -0.04 7.22 7.07 1xpvA4 TRP 61 HE1 -0.08 -0.04 -0.01 -0.04 10.20 10.03 1xpvA4 TRP 61 HE3 -0.35 0.08 0.11 -0.04 7.59 7.38 1xpvA4 TRP 61 HZ2 -0.01 -0.05 0.02 -0.04 7.44 7.35 1xpvA4 TRP 61 HZ3 0.20 -0.10 -0.05 -0.04 7.13 7.14 1xpvA4 TRP 61 HH2 0.05 -0.10 0.01 -0.04 7.19 7.11 1xpvA4 PRO 62 HA -1.68 0.05 0.57 -0.51 4.44 2.86 1xpvA4 PRO 62 HB2 -0.48 0.02 0.02 -0.04 2.28 1.80 1xpvA4 PRO 62 HB3 -0.81 -0.00 0.07 -0.04 2.02 1.23 1xpvA4 PRO 62 HG2 -0.31 0.02 0.07 -0.04 2.03 1.77 1xpvA4 PRO 62 HG3 -0.34 0.02 0.06 -0.04 2.03 1.73 1xpvA4 PRO 62 HD2 -0.31 -0.06 -0.11 -0.04 3.68 3.15 1xpvA4 PRO 62 HD3 -0.23 0.08 0.14 -0.04 3.65 3.59 1xpvA4 PHE 63 H -0.59 0.24 0.27 -0.55 8.34 7.71 1xpvA4 PHE 63 HA -0.20 0.10 0.60 -0.75 4.62 4.37 1xpvA4 PHE 63 HB2 -0.14 -0.12 0.07 -0.04 3.15 2.92 1xpvA4 PHE 63 HB3 -0.21 0.09 -0.10 -0.04 3.06 2.80 1xpvA4 PHE 63 HD2 -0.23 -0.12 -0.14 -0.04 7.28 6.76 1xpvA4 PHE 63 HE2 0.06 -0.15 -0.05 -0.04 7.38 7.21 1xpvA4 PHE 63 HZ 0.33 -0.19 0.03 -0.04 7.32 7.44 1xpvA4 ASP 64 H 0.07 0.08 0.12 -0.55 8.40 8.13 1xpvA4 ASP 64 HA 0.03 0.33 0.99 -0.75 4.63 5.22 1xpvA4 ASP 64 HB2 0.00 -0.25 0.08 -0.04 2.71 2.50 1xpvA4 ASP 64 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.87 1xpvA4 ALA 65 H -0.01 0.20 0.21 -0.55 8.40 8.25 1xpvA4 ALA 65 HA -0.05 0.25 0.63 -0.75 4.34 4.42 1xpvA4 ALA 65 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1xpvA4 PRO 66 HA 0.01 0.20 0.56 -0.51 4.44 4.69 1xpvA4 PRO 66 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 1xpvA4 PRO 66 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 1xpvA4 PRO 66 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 1xpvA4 PRO 66 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 1xpvA4 PRO 66 HD2 -0.00 -0.08 0.21 -0.04 3.68 3.76 1xpvA4 PRO 66 HD3 -0.00 0.18 0.25 -0.04 3.65 4.03 1xpvA4 ARG 67 H 0.01 0.01 -0.41 -0.55 8.46 7.51 1xpvA4 ARG 67 HA 0.05 0.20 0.54 -0.75 4.34 4.38 1xpvA4 ARG 67 HB2 0.02 -0.05 0.06 -0.04 1.90 1.88 1xpvA4 ARG 67 HB3 0.03 -0.08 -0.01 -0.04 1.80 1.70 1xpvA4 ARG 67 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1xpvA4 ARG 67 HG3 0.03 0.04 0.04 -0.04 1.67 1.75 1xpvA4 ARG 67 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.09 1xpvA4 ARG 67 HD3 -0.01 0.07 -0.00 -0.04 3.22 3.23 1xpvA4 LEU 68 H -0.01 0.22 -0.38 -0.55 8.37 7.66 1xpvA4 LEU 68 HA 0.03 0.12 0.54 -0.75 4.35 4.28 1xpvA4 LEU 68 HB2 -0.31 0.09 0.12 -0.04 1.64 1.50 1xpvA4 LEU 68 HB3 -0.13 0.09 0.13 -0.04 1.64 1.68 1xpvA4 LEU 68 HG -0.06 -0.03 -0.02 -0.04 1.64 1.49 1xpvA4 LEU 68 HD13 -1.02 -0.00 -0.08 -0.04 0.93 -0.21 1xpvA4 LEU 68 HD23 -0.17 -0.00 -0.20 -0.04 0.89 0.48 1xpvA4 ARG 69 H 0.02 0.43 -0.09 -0.55 8.46 8.27 1xpvA4 ARG 69 HA 0.05 0.13 0.48 -0.75 4.34 4.26 1xpvA4 ARG 69 HB2 0.01 0.16 0.25 -0.04 1.90 2.27 1xpvA4 ARG 69 HB3 0.02 -0.07 0.12 -0.04 1.80 1.83 1xpvA4 ARG 69 HG2 0.01 -0.02 0.09 -0.04 1.67 1.71 1xpvA4 ARG 69 HG3 0.01 0.25 0.12 -0.04 1.67 2.00 1xpvA4 ARG 69 HD2 0.01 -0.05 -0.16 -0.04 3.22 2.98 1xpvA4 ARG 69 HD3 0.00 -0.04 -0.09 -0.04 3.22 3.06 1xpvA4 ALA 70 H 0.06 0.39 -0.22 -0.55 8.40 8.09 1xpvA4 ALA 70 HA 0.03 0.04 0.36 -0.75 4.34 4.02 1xpvA4 ALA 70 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 1xpvA4 TRP 71 H 0.25 0.14 -0.84 -0.55 7.97 6.98 1xpvA4 TRP 71 HA -0.00 0.05 0.44 -0.75 4.62 4.35 1xpvA4 TRP 71 HB2 0.01 0.05 0.09 -0.04 3.23 3.34 1xpvA4 TRP 71 HB3 -0.01 0.12 0.10 -0.04 3.23 3.40 1xpvA4 TRP 71 HD1 0.02 -0.03 -0.01 -0.04 7.22 7.16 1xpvA4 TRP 71 HE1 0.03 0.01 -0.08 -0.04 10.20 10.13 1xpvA4 TRP 71 HE3 -0.03 0.16 -0.15 -0.04 7.59 7.54 1xpvA4 TRP 71 HZ2 0.05 -0.12 -0.77 -0.04 7.44 6.55 1xpvA4 TRP 71 HZ3 -0.02 -0.02 -0.22 -0.04 7.13 6.83 1xpvA4 TRP 71 HH2 0.04 -0.01 -0.40 -0.04 7.19 6.77 1xpvA4 LEU 72 H 0.17 0.31 -0.22 -0.55 8.37 8.08 1xpvA4 LEU 72 HA -0.33 -0.01 0.39 -0.75 4.35 3.64 1xpvA4 LEU 72 HB2 0.02 0.11 0.26 -0.04 1.64 2.00 1xpvA4 LEU 72 HB3 -0.04 -0.00 0.04 -0.04 1.64 1.60 1xpvA4 LEU 72 HG 0.32 0.12 0.06 -0.04 1.64 2.10 1xpvA4 LEU 72 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.78 1xpvA4 LEU 72 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1xpvA4 ASP 73 H -0.04 0.59 -0.09 -0.55 8.40 8.32 1xpvA4 ASP 73 HA -0.08 0.06 0.38 -0.75 4.63 4.24 1xpvA4 ASP 73 HB2 -0.03 0.05 0.04 -0.04 2.71 2.73 1xpvA4 ASP 73 HB3 -0.04 -0.04 -0.00 -0.04 2.70 2.58 1xpvA4 ALA 74 H -0.11 0.26 -0.50 -0.55 8.40 7.51 1xpvA4 ALA 74 HA -0.09 -0.07 0.28 -0.75 4.34 3.71 1xpvA4 ALA 74 HB3 -0.14 0.04 0.11 -0.04 1.41 1.38 1xpvA4 ALA 75 H -0.28 0.25 -0.95 -0.55 8.40 6.87 1xpvA4 ALA 75 HA -0.29 -0.12 0.28 -0.75 4.34 3.46 1xpvA4 ALA 75 HB3 -0.21 -0.00 0.09 -0.04 1.41 1.26 1xpvA4 PRO 76 HA -0.26 0.11 0.51 -0.51 4.44 4.29 1xpvA4 PRO 76 HB2 -1.22 -0.04 0.04 -0.04 2.28 1.03 1xpvA4 PRO 76 HB3 -0.36 0.00 0.11 -0.04 2.02 1.74 1xpvA4 PRO 76 HG2 -0.09 0.01 0.01 -0.04 2.03 1.92 1xpvA4 PRO 76 HG3 -0.14 0.01 0.02 -0.04 2.03 1.88 1xpvA4 PRO 76 HD2 -0.13 0.04 0.16 -0.04 3.68 3.70 1xpvA4 PRO 76 HD3 -0.19 0.10 0.13 -0.04 3.65 3.65 1xpvA4 HIS 77 H -0.46 0.04 0.11 -0.55 8.41 7.56 1xpvA4 HIS 77 HA -0.02 -0.09 0.39 -0.75 4.63 4.16 1xpvA4 HIS 77 HB2 -0.02 0.09 0.13 -0.04 3.26 3.41 1xpvA4 HIS 77 HB3 -0.02 -0.04 0.08 -0.04 3.20 3.17 1xpvA4 HIS 77 HD2 -0.03 0.11 -0.20 -0.04 6.97 6.81 1xpvA4 HIS 77 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1xpvA4 ALA 78 H -0.00 0.06 -0.05 -0.55 8.40 7.86 1xpvA4 ALA 78 HA 0.00 0.24 0.62 -0.75 4.34 4.45 1xpvA4 ALA 78 HB3 -0.04 0.05 -0.10 -0.04 1.41 1.28