============================================================================= 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 2.795 3.674 6.956 -99.200 -91.000 HIS 12 0.900 -15.382 -4.734 4.503 -99.200 -91.000 PHE 29 1.000 0.781 -5.977 0.052 -99.200 -91.000 PHE 30 1.000 8.745 -6.519 2.884 -99.200 -91.000 PHE 33 1.000 0.949 -5.063 12.030 -99.200 -91.000 TYR 44 0.840 0.481 7.390 7.727 -99.200 -91.000 TRP 61 1.040 -9.056 5.699 2.622 -99.200 -91.000 TRP6 61 1.020 -9.355 3.527 1.783 -99.200 -91.000 PHE 63 1.000 -5.879 3.475 -2.255 -99.200 -91.000 TRP 71 1.040 1.165 7.122 -6.616 -99.200 -91.000 TRP6 71 1.020 1.816 5.483 -5.066 -99.200 -91.000 HIS 77 0.900 13.017 10.851 -7.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA17 MET 1 HA -0.30 -0.11 0.16 -0.75 4.52 3.52 1xpvA17 MET 1 HB2 -0.48 -0.02 0.05 -0.04 2.15 1.66 1xpvA17 MET 1 HB3 -0.25 -0.06 0.04 -0.04 2.03 1.71 1xpvA17 MET 1 HG2 -0.10 -0.05 -0.01 -0.04 2.63 2.43 1xpvA17 MET 1 HG3 -0.12 0.11 -0.29 -0.04 2.56 2.22 1xpvA17 MET 1 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.98 1xpvA17 ALA 2 H -0.46 0.01 0.05 -0.55 8.40 7.46 1xpvA17 ALA 2 HA 0.03 0.23 0.87 -0.75 4.34 4.71 1xpvA17 ALA 2 HB3 0.29 -0.03 0.10 -0.04 1.41 1.72 1xpvA17 LEU 3 H 0.14 0.12 0.19 -0.55 8.37 8.28 1xpvA17 LEU 3 HA 0.06 0.14 0.47 -0.75 4.35 4.27 1xpvA17 LEU 3 HB2 0.16 -0.04 0.09 -0.04 1.64 1.81 1xpvA17 LEU 3 HB3 0.09 -0.04 0.14 -0.04 1.64 1.79 1xpvA17 LEU 3 HG 0.07 -0.03 0.10 -0.04 1.64 1.74 1xpvA17 LEU 3 HD13 0.10 0.02 -0.03 -0.04 0.93 0.98 1xpvA17 LEU 3 HD23 0.13 0.08 -0.02 -0.04 0.89 1.04 1xpvA17 THR 4 H 0.03 0.40 0.20 -0.55 8.28 8.37 1xpvA17 THR 4 HA -0.02 0.22 0.69 -0.75 4.39 4.52 1xpvA17 THR 4 HB -0.12 -0.04 0.03 -0.04 4.32 4.15 1xpvA17 THR 4 HG23 -0.32 -0.01 -0.16 -0.04 1.22 0.68 1xpvA17 LEU 5 H -0.15 0.36 0.14 -0.55 8.37 8.18 1xpvA17 LEU 5 HA -0.11 0.32 1.10 -0.75 4.35 4.90 1xpvA17 LEU 5 HB2 -0.23 -0.03 -0.03 -0.04 1.64 1.31 1xpvA17 LEU 5 HB3 -0.38 -0.04 0.09 -0.04 1.64 1.26 1xpvA17 LEU 5 HG -0.14 0.08 -0.35 -0.04 1.64 1.20 1xpvA17 LEU 5 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.63 1xpvA17 LEU 5 HD23 -0.27 -0.04 -0.14 -0.04 0.89 0.40 1xpvA17 TYR 6 H -0.00 0.50 0.31 -0.55 8.29 8.54 1xpvA17 TYR 6 HA -0.11 0.07 0.53 -0.75 4.56 4.29 1xpvA17 TYR 6 HB2 -0.36 0.14 0.36 -0.04 3.06 3.16 1xpvA17 TYR 6 HB3 -0.18 -0.16 0.09 -0.04 2.98 2.68 1xpvA17 TYR 6 HD2 -0.06 0.06 -0.05 -0.04 7.15 7.06 1xpvA17 TYR 6 HE2 0.16 -0.02 -0.10 -0.04 6.85 6.85 1xpvA17 GLN 7 H -0.06 0.61 0.47 -0.55 8.47 8.95 1xpvA17 GLN 7 HA -0.07 0.01 0.36 -0.75 4.36 3.90 1xpvA17 GLN 7 HB2 -0.08 -0.08 -0.04 -0.04 2.15 1.92 1xpvA17 GLN 7 HB3 -0.11 0.17 -0.09 -0.04 2.02 1.95 1xpvA17 GLN 7 HG2 -0.17 0.30 -0.16 -0.04 2.40 2.33 1xpvA17 GLN 7 HG3 -0.28 -0.05 -0.04 -0.04 2.39 1.98 1xpvA17 GLN 7 HE21 -0.06 -0.03 -0.20 -0.04 6.97 6.64 1xpvA17 GLN 7 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.53 1xpvA17 ARG 8 H -0.02 0.21 0.05 -0.55 8.46 8.15 1xpvA17 ARG 8 HA 0.23 0.15 0.98 -0.75 4.34 4.94 1xpvA17 ARG 8 HB2 0.10 0.04 0.02 -0.04 1.90 2.02 1xpvA17 ARG 8 HB3 0.10 -0.11 -0.08 -0.04 1.80 1.67 1xpvA17 ARG 8 HG2 -0.00 -0.04 0.11 -0.04 1.67 1.69 1xpvA17 ARG 8 HG3 0.02 0.03 0.07 -0.04 1.67 1.74 1xpvA17 ARG 8 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 1xpvA17 ARG 8 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 1xpvA17 ASP 9 H 0.23 0.14 0.08 -0.55 8.40 8.30 1xpvA17 ASP 9 HA 0.10 0.06 0.31 -0.75 4.63 4.34 1xpvA17 ASP 9 HB2 0.05 -0.02 -0.42 -0.04 2.71 2.28 1xpvA17 ASP 9 HB3 0.03 0.06 0.23 -0.04 2.70 2.98 1xpvA17 ASP 10 H 0.04 0.22 0.13 -0.55 8.40 8.24 1xpvA17 ASP 10 HA 0.03 0.17 0.97 -0.75 4.63 5.04 1xpvA17 ASP 10 HB2 0.04 0.04 0.07 -0.04 2.71 2.81 1xpvA17 ASP 10 HB3 0.04 0.05 0.04 -0.04 2.70 2.80 1xpvA17 CYS 11 H 0.02 0.08 0.00 -0.55 8.50 8.05 1xpvA17 CYS 11 HA 0.06 0.30 0.87 -0.75 4.58 5.06 1xpvA17 CYS 11 HB2 0.02 -0.02 0.23 -0.04 2.97 3.16 1xpvA17 CYS 11 HB3 0.00 0.15 -0.09 -0.04 2.97 2.99 1xpvA17 HIS 12 H 0.10 0.10 0.22 -0.55 8.41 8.29 1xpvA17 HIS 12 HA 0.02 0.27 1.03 -0.75 4.63 5.19 1xpvA17 HIS 12 HB2 0.01 0.02 0.13 -0.04 3.26 3.38 1xpvA17 HIS 12 HB3 0.04 0.07 0.01 -0.04 3.20 3.27 1xpvA17 HIS 12 HD2 0.04 0.03 -0.00 -0.04 6.97 6.99 1xpvA17 HIS 12 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 1xpvA17 LEU 13 H 0.01 0.09 0.19 -0.55 8.37 8.12 1xpvA17 LEU 13 HA -0.06 0.13 0.37 -0.75 4.35 4.04 1xpvA17 LEU 13 HB2 -0.16 -0.02 0.19 -0.04 1.64 1.61 1xpvA17 LEU 13 HB3 -0.36 0.01 0.06 -0.04 1.64 1.30 1xpvA17 LEU 13 HG -1.74 0.06 0.05 -0.04 1.64 -0.02 1xpvA17 LEU 13 HD13 0.18 0.00 0.06 -0.04 0.93 1.13 1xpvA17 LEU 13 HD23 -0.54 0.02 0.06 -0.04 0.89 0.38 1xpvA17 CYS 14 H -0.12 -0.08 -0.50 -0.55 8.50 7.26 1xpvA17 CYS 14 HA -0.18 0.22 0.49 -0.75 4.58 4.36 1xpvA17 CYS 14 HB2 -0.12 0.04 -0.02 -0.04 2.97 2.83 1xpvA17 CYS 14 HB3 -0.05 -0.15 -0.06 -0.04 2.97 2.67 1xpvA17 ASP 15 H -0.03 -0.02 -0.30 -0.55 8.40 7.50 1xpvA17 ASP 15 HA -0.02 0.04 0.35 -0.75 4.63 4.24 1xpvA17 ASP 15 HB2 -0.22 0.04 0.31 -0.04 2.71 2.80 1xpvA17 ASP 15 HB3 -0.16 -0.00 0.04 -0.04 2.70 2.53 1xpvA17 GLN 16 H 0.05 0.77 -0.09 -0.55 8.47 8.66 1xpvA17 GLN 16 HA 0.09 -0.00 0.35 -0.75 4.36 4.05 1xpvA17 GLN 16 HB2 0.43 0.06 0.04 -0.04 2.15 2.65 1xpvA17 GLN 16 HB3 0.42 0.06 -0.02 -0.04 2.02 2.44 1xpvA17 GLN 16 HG2 0.08 -0.03 0.03 -0.04 2.40 2.44 1xpvA17 GLN 16 HG3 0.12 -0.05 -0.02 -0.04 2.39 2.39 1xpvA17 GLN 16 HE21 0.16 -0.05 -0.03 -0.04 6.97 7.02 1xpvA17 GLN 16 HE22 0.10 0.01 -0.00 -0.04 7.69 7.76 1xpvA17 ALA 17 H 0.21 0.22 -0.61 -0.55 8.40 7.68 1xpvA17 ALA 17 HA 0.67 0.10 0.51 -0.75 4.34 4.85 1xpvA17 ALA 17 HB3 0.25 0.06 0.14 -0.04 1.41 1.81 1xpvA17 VAL 18 H 0.04 0.73 0.11 -0.55 8.24 8.57 1xpvA17 VAL 18 HA -0.06 0.03 0.40 -0.75 4.13 3.74 1xpvA17 VAL 18 HB 0.03 0.05 0.12 -0.04 2.12 2.28 1xpvA17 VAL 18 HG13 0.13 -0.02 -0.05 -0.04 0.97 0.99 1xpvA17 VAL 18 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 1xpvA17 GLU 19 H 0.04 0.80 -0.19 -0.55 8.60 8.71 1xpvA17 GLU 19 HA 0.02 -0.00 0.38 -0.75 4.29 3.93 1xpvA17 GLU 19 HB2 0.03 0.19 0.09 -0.04 2.09 2.35 1xpvA17 GLU 19 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 1xpvA17 GLU 19 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1xpvA17 GLU 19 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.23 1xpvA17 ALA 20 H 0.03 0.57 -0.18 -0.55 8.40 8.28 1xpvA17 ALA 20 HA -0.04 -0.07 0.32 -0.75 4.34 3.80 1xpvA17 ALA 20 HB3 -0.17 0.07 0.00 -0.04 1.41 1.28 1xpvA17 LEU 21 H -0.09 0.47 -0.36 -0.55 8.37 7.83 1xpvA17 LEU 21 HA -0.09 0.03 0.39 -0.75 4.35 3.92 1xpvA17 LEU 21 HB2 -0.11 0.10 0.19 -0.04 1.64 1.78 1xpvA17 LEU 21 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 1xpvA17 LEU 21 HG -0.22 0.03 -0.05 -0.04 1.64 1.36 1xpvA17 LEU 21 HD13 -0.42 -0.01 -0.12 -0.04 0.93 0.34 1xpvA17 LEU 21 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1xpvA17 ALA 22 H 0.03 0.82 0.08 -0.55 8.40 8.78 1xpvA17 ALA 22 HA 0.06 -0.02 0.41 -0.75 4.34 4.04 1xpvA17 ALA 22 HB3 0.04 0.03 0.10 -0.04 1.41 1.55 1xpvA17 GLN 23 H 0.00 0.85 -0.17 -0.55 8.47 8.60 1xpvA17 GLN 23 HA 0.00 -0.01 0.39 -0.75 4.36 3.99 1xpvA17 GLN 23 HB2 -0.02 0.07 0.18 -0.04 2.15 2.35 1xpvA17 GLN 23 HB3 -0.01 -0.12 0.02 -0.04 2.02 1.87 1xpvA17 GLN 23 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 1xpvA17 GLN 23 HG3 0.00 0.03 -0.09 -0.04 2.39 2.29 1xpvA17 GLN 23 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 1xpvA17 GLN 23 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 1xpvA17 ALA 24 H -0.02 0.54 -0.21 -0.55 8.40 8.17 1xpvA17 ALA 24 HA -0.00 -0.00 0.54 -0.75 4.34 4.13 1xpvA17 ALA 24 HB3 -0.01 0.07 0.16 -0.04 1.41 1.59 1xpvA17 ARG 25 H 0.01 0.26 -0.64 -0.55 8.46 7.55 1xpvA17 ARG 25 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1xpvA17 ARG 25 HB2 0.01 0.11 -0.37 -0.04 1.90 1.61 1xpvA17 ARG 25 HB3 0.01 -0.07 0.23 -0.04 1.80 1.93 1xpvA17 ARG 25 HG2 0.01 0.15 0.09 -0.04 1.67 1.89 1xpvA17 ARG 25 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.58 1xpvA17 ARG 25 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1xpvA17 ARG 25 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1xpvA17 ALA 26 H 0.04 0.37 -0.16 -0.55 8.40 8.10 1xpvA17 ALA 26 HA 0.04 0.08 0.28 -0.75 4.34 3.98 1xpvA17 ALA 26 HB3 0.08 -0.02 -0.04 -0.04 1.41 1.38 1xpvA17 GLY 27 H 0.09 0.06 -0.31 -0.55 8.43 7.72 1xpvA17 GLY 27 HA2 0.02 0.01 0.17 -0.51 4.01 3.69 1xpvA17 GLY 27 HA3 0.04 0.19 0.89 -0.51 4.01 4.62 1xpvA17 ALA 28 H 0.01 0.16 0.14 -0.55 8.40 8.17 1xpvA17 ALA 28 HA -0.29 0.14 0.77 -0.75 4.34 4.21 1xpvA17 ALA 28 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 1xpvA17 PHE 29 H -0.63 0.25 0.18 -0.55 8.34 7.59 1xpvA17 PHE 29 HA 0.19 0.09 0.51 -0.75 4.62 4.66 1xpvA17 PHE 29 HB2 0.07 -0.02 -0.07 -0.04 3.15 3.09 1xpvA17 PHE 29 HB3 0.05 0.10 -0.28 -0.04 3.06 2.90 1xpvA17 PHE 29 HD2 -0.01 0.07 -0.53 -0.04 7.28 6.77 1xpvA17 PHE 29 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 1xpvA17 PHE 29 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 1xpvA17 PHE 30 H 0.51 0.41 0.04 -0.55 8.34 8.75 1xpvA17 PHE 30 HA 0.06 0.15 0.98 -0.75 4.62 5.06 1xpvA17 PHE 30 HB2 0.03 0.22 0.10 -0.04 3.15 3.46 1xpvA17 PHE 30 HB3 0.01 0.04 -0.02 -0.04 3.06 3.05 1xpvA17 PHE 30 HD2 0.03 -0.05 -0.13 -0.04 7.28 7.09 1xpvA17 PHE 30 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 1xpvA17 PHE 30 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1xpvA17 SER 31 H 0.07 0.14 0.16 -0.55 8.46 8.28 1xpvA17 SER 31 HA -0.05 0.24 0.84 -0.75 4.49 4.76 1xpvA17 SER 31 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.96 1xpvA17 SER 31 HB3 -0.32 -0.01 -0.09 -0.04 3.93 3.47 1xpvA17 VAL 32 H -0.29 0.41 0.16 -0.55 8.24 7.97 1xpvA17 VAL 32 HA -0.10 0.14 0.81 -0.75 4.13 4.23 1xpvA17 VAL 32 HB -0.36 -0.01 -0.14 -0.04 2.12 1.57 1xpvA17 VAL 32 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 1xpvA17 VAL 32 HG23 -0.08 0.04 -0.37 -0.04 0.95 0.50 1xpvA17 PHE 33 H 0.31 0.21 0.13 -0.55 8.34 8.43 1xpvA17 PHE 33 HA 0.08 0.47 1.08 -0.75 4.62 5.49 1xpvA17 PHE 33 HB2 0.05 0.03 0.08 -0.04 3.15 3.28 1xpvA17 PHE 33 HB3 0.05 -0.10 0.10 -0.04 3.06 3.07 1xpvA17 PHE 33 HD2 0.04 -0.05 0.08 -0.04 7.28 7.31 1xpvA17 PHE 33 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1xpvA17 PHE 33 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 1xpvA17 ILE 34 H 0.19 0.25 0.05 -0.55 8.25 8.19 1xpvA17 ILE 34 HA 0.20 0.18 0.49 -0.75 4.18 4.30 1xpvA17 ILE 34 HB 0.15 -0.04 -0.08 -0.04 1.89 1.88 1xpvA17 ILE 34 HG12 0.08 0.03 -0.10 -0.04 1.49 1.46 1xpvA17 ILE 34 HG13 0.10 -0.01 -0.32 -0.04 1.21 0.94 1xpvA17 ILE 34 HG23 0.23 0.04 -0.08 -0.04 0.93 1.08 1xpvA17 ILE 34 HD13 0.07 0.03 -0.11 -0.04 0.88 0.83 1xpvA17 ASP 35 H 0.19 0.06 -0.51 -0.55 8.40 7.60 1xpvA17 ASP 35 HA 0.07 0.12 0.53 -0.75 4.63 4.59 1xpvA17 ASP 35 HB2 0.08 -0.02 0.05 -0.04 2.71 2.79 1xpvA17 ASP 35 HB3 0.09 0.02 0.10 -0.04 2.70 2.87 1xpvA17 ASP 36 H 0.08 0.30 -0.72 -0.55 8.40 7.51 1xpvA17 ASP 36 HA 0.04 0.09 0.39 -0.75 4.63 4.40 1xpvA17 ASP 36 HB2 0.08 -0.01 -0.44 -0.04 2.71 2.31 1xpvA17 ASP 36 HB3 0.08 0.03 0.05 -0.04 2.70 2.83 1xpvA17 ASP 37 H 0.05 0.18 -0.04 -0.55 8.40 8.03 1xpvA17 ASP 37 HA 0.03 0.11 0.46 -0.75 4.63 4.47 1xpvA17 ASP 37 HB2 0.07 0.15 -0.39 -0.04 2.71 2.50 1xpvA17 ASP 37 HB3 0.04 -0.25 0.19 -0.04 2.70 2.63 1xpvA17 ALA 38 H 0.01 0.27 0.14 -0.55 8.40 8.28 1xpvA17 ALA 38 HA 0.00 0.08 0.43 -0.75 4.34 4.10 1xpvA17 ALA 38 HB3 -0.00 0.06 0.09 -0.04 1.41 1.52 1xpvA17 ALA 39 H -0.01 0.07 -0.39 -0.55 8.40 7.53 1xpvA17 ALA 39 HA -0.04 0.11 0.37 -0.75 4.34 4.03 1xpvA17 ALA 39 HB3 -0.03 0.03 0.02 -0.04 1.41 1.40 1xpvA17 LEU 40 H -0.02 0.32 -0.15 -0.55 8.37 7.97 1xpvA17 LEU 40 HA -0.26 0.13 0.51 -0.75 4.35 3.98 1xpvA17 LEU 40 HB2 0.05 0.11 0.16 -0.04 1.64 1.92 1xpvA17 LEU 40 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 1xpvA17 LEU 40 HG 0.01 -0.11 0.01 -0.04 1.64 1.51 1xpvA17 LEU 40 HD13 0.18 0.01 -0.06 -0.04 0.93 1.02 1xpvA17 LEU 40 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 1xpvA17 GLU 41 H -0.01 0.34 -0.12 -0.55 8.60 8.27 1xpvA17 GLU 41 HA 0.04 -0.05 0.49 -0.75 4.29 4.01 1xpvA17 GLU 41 HB2 0.00 -0.00 0.22 -0.04 2.09 2.27 1xpvA17 GLU 41 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 1xpvA17 GLU 41 HG2 0.05 0.10 -0.00 -0.04 2.34 2.44 1xpvA17 GLU 41 HG3 0.03 -0.11 -0.04 -0.04 2.34 2.17 1xpvA17 SER 42 H -0.04 0.82 0.01 -0.55 8.46 8.70 1xpvA17 SER 42 HA -0.03 0.05 0.39 -0.75 4.49 4.15 1xpvA17 SER 42 HB2 -0.03 0.09 0.11 -0.04 3.95 4.08 1xpvA17 SER 42 HB3 -0.05 0.04 -0.07 -0.04 3.93 3.81 1xpvA17 ALA 43 H -0.15 0.20 -0.46 -0.55 8.40 7.44 1xpvA17 ALA 43 HA -0.16 0.05 0.47 -0.75 4.34 3.95 1xpvA17 ALA 43 HB3 -0.44 0.01 0.11 -0.04 1.41 1.05 1xpvA17 TYR 44 H -0.11 0.36 -0.32 -0.55 8.29 7.66 1xpvA17 TYR 44 HA -0.08 0.19 0.84 -0.75 4.56 4.75 1xpvA17 TYR 44 HB2 -0.12 0.07 0.12 -0.04 3.06 3.09 1xpvA17 TYR 44 HB3 -0.11 -0.12 -0.52 -0.04 2.98 2.18 1xpvA17 TYR 44 HD2 -0.24 -0.04 -0.06 -0.04 7.15 6.77 1xpvA17 TYR 44 HE2 -1.09 -0.03 -0.07 -0.04 6.85 5.62 1xpvA17 GLY 45 H 0.10 0.09 0.14 -0.55 8.43 8.21 1xpvA17 GLY 45 HA2 0.02 -0.09 0.43 -0.51 4.01 3.87 1xpvA17 GLY 45 HA3 0.01 0.12 0.43 -0.51 4.01 4.07 1xpvA17 LEU 46 H 0.01 0.64 0.44 -0.55 8.37 8.92 1xpvA17 LEU 46 HA -0.05 0.11 0.77 -0.75 4.35 4.43 1xpvA17 LEU 46 HB2 0.00 0.10 0.16 -0.04 1.64 1.85 1xpvA17 LEU 46 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.62 1xpvA17 LEU 46 HG -0.00 0.01 0.03 -0.04 1.64 1.64 1xpvA17 LEU 46 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.92 1xpvA17 LEU 46 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1xpvA17 ARG 47 H 0.02 0.49 -0.27 -0.55 8.46 8.15 1xpvA17 ARG 47 HA -0.10 0.17 0.61 -0.75 4.34 4.26 1xpvA17 ARG 47 HB2 0.15 0.06 0.13 -0.04 1.90 2.21 1xpvA17 ARG 47 HB3 0.01 -0.00 0.11 -0.04 1.80 1.88 1xpvA17 ARG 47 HG2 0.07 -0.03 0.03 -0.04 1.67 1.70 1xpvA17 ARG 47 HG3 0.04 -0.07 -0.12 -0.04 1.67 1.48 1xpvA17 ARG 47 HD2 0.04 -0.02 0.07 -0.04 3.22 3.27 1xpvA17 ARG 47 HD3 0.10 0.15 0.14 -0.04 3.22 3.57 1xpvA17 VAL 48 H -0.16 0.23 -1.00 -0.55 8.24 6.76 1xpvA17 VAL 48 HA -0.20 -0.02 0.18 -0.75 4.13 3.34 1xpvA17 VAL 48 HB -0.18 0.02 -0.06 -0.04 2.12 1.86 1xpvA17 VAL 48 HG13 -0.04 -0.07 -0.15 -0.04 0.97 0.68 1xpvA17 VAL 48 HG23 -0.06 -0.07 -0.18 -0.04 0.95 0.60 1xpvA17 PRO 49 HA -0.18 0.32 0.49 -0.51 4.44 4.56 1xpvA17 PRO 49 HB2 -0.62 0.07 0.17 -0.04 2.28 1.86 1xpvA17 PRO 49 HB3 -0.55 -0.07 -0.06 -0.04 2.02 1.30 1xpvA17 PRO 49 HG2 -1.67 0.04 0.02 -0.04 2.03 0.39 1xpvA17 PRO 49 HG3 -1.04 -0.12 -0.04 -0.04 2.03 0.79 1xpvA17 PRO 49 HD2 -0.40 0.04 -0.20 -0.04 3.68 3.08 1xpvA17 PRO 49 HD3 -0.37 -0.00 0.00 -0.04 3.65 3.23 1xpvA17 VAL 50 H -0.17 0.66 0.07 -0.55 8.24 8.25 1xpvA17 VAL 50 HA 0.02 0.17 0.94 -0.75 4.13 4.51 1xpvA17 VAL 50 HB -0.77 0.03 0.08 -0.04 2.12 1.42 1xpvA17 VAL 50 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 1xpvA17 VAL 50 HG23 -0.14 -0.06 -0.09 -0.04 0.95 0.62 1xpvA17 LEU 51 H 0.07 0.35 0.20 -0.55 8.37 8.44 1xpvA17 LEU 51 HA 0.06 0.21 1.04 -0.75 4.35 4.89 1xpvA17 LEU 51 HB2 0.08 0.05 0.02 -0.04 1.64 1.74 1xpvA17 LEU 51 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.52 1xpvA17 LEU 51 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 1xpvA17 LEU 51 HD13 -0.12 0.00 -0.10 -0.04 0.93 0.67 1xpvA17 LEU 51 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 1xpvA17 ARG 52 H 0.12 0.46 0.32 -0.55 8.46 8.80 1xpvA17 ARG 52 HA 0.30 0.21 1.22 -0.75 4.34 5.32 1xpvA17 ARG 52 HB2 0.23 0.08 0.09 -0.04 1.90 2.26 1xpvA17 ARG 52 HB3 0.35 -0.05 -0.09 -0.04 1.80 1.96 1xpvA17 ARG 52 HG2 0.06 0.21 0.15 -0.04 1.67 2.04 1xpvA17 ARG 52 HG3 0.08 -0.10 -0.08 -0.04 1.67 1.53 1xpvA17 ARG 52 HD2 0.29 -0.01 -0.08 -0.04 3.22 3.38 1xpvA17 ARG 52 HD3 0.13 -0.07 -0.08 -0.04 3.22 3.16 1xpvA17 ASP 53 H 0.24 0.68 0.38 -0.55 8.40 9.14 1xpvA17 ASP 53 HA 0.09 0.21 1.02 -0.75 4.63 5.20 1xpvA17 ASP 53 HB2 -0.04 -0.17 0.09 -0.04 2.71 2.55 1xpvA17 ASP 53 HB3 -0.05 0.07 0.03 -0.04 2.70 2.72 1xpvA17 PRO 54 HA 0.02 0.13 0.48 -0.51 4.44 4.56 1xpvA17 PRO 54 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1xpvA17 PRO 54 HB3 -0.02 0.10 0.01 -0.04 2.02 2.07 1xpvA17 PRO 54 HG2 -0.03 0.03 0.03 -0.04 2.03 2.03 1xpvA17 PRO 54 HG3 -0.02 0.18 -0.04 -0.04 2.03 2.10 1xpvA17 PRO 54 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 1xpvA17 PRO 54 HD3 0.01 0.13 0.10 -0.04 3.65 3.85 1xpvA17 MET 55 H -0.02 0.06 -0.18 -0.55 8.47 7.79 1xpvA17 MET 55 HA 0.00 0.09 0.38 -0.75 4.52 4.23 1xpvA17 MET 55 HB2 -0.06 -0.11 -0.01 -0.04 2.15 1.93 1xpvA17 MET 55 HB3 -0.07 0.14 -0.02 -0.04 2.03 2.04 1xpvA17 MET 55 HG2 -0.19 0.11 0.01 -0.04 2.63 2.52 1xpvA17 MET 55 HG3 -0.10 -0.02 0.02 -0.04 2.56 2.42 1xpvA17 MET 55 HE3 -0.11 0.02 0.03 -0.04 2.10 1.99 1xpvA17 GLY 56 H 0.07 -0.03 -0.36 -0.55 8.43 7.57 1xpvA17 GLY 56 HA2 0.09 0.03 0.20 -0.51 4.01 3.81 1xpvA17 GLY 56 HA3 0.09 0.20 0.86 -0.51 4.01 4.65 1xpvA17 ARG 57 H 0.14 0.01 0.15 -0.55 8.46 8.20 1xpvA17 ARG 57 HA 0.19 0.22 0.82 -0.75 4.34 4.82 1xpvA17 ARG 57 HB2 0.18 -0.03 -0.11 -0.04 1.90 1.90 1xpvA17 ARG 57 HB3 0.34 0.01 0.05 -0.04 1.80 2.16 1xpvA17 ARG 57 HG2 0.13 0.25 -0.90 -0.04 1.67 1.11 1xpvA17 ARG 57 HG3 0.06 0.08 -0.44 -0.04 1.67 1.33 1xpvA17 ARG 57 HD2 0.11 -0.04 -0.55 -0.04 3.22 2.70 1xpvA17 ARG 57 HD3 0.12 -0.04 -0.27 -0.04 3.22 2.99 1xpvA17 GLU 58 H 0.32 0.24 0.19 -0.55 8.60 8.81 1xpvA17 GLU 58 HA 0.38 0.17 0.99 -0.75 4.29 5.08 1xpvA17 GLU 58 HB2 0.11 0.08 0.12 -0.04 2.09 2.35 1xpvA17 GLU 58 HB3 0.21 -0.02 -0.05 -0.04 1.99 2.09 1xpvA17 GLU 58 HG2 0.14 0.01 -0.12 -0.04 2.34 2.33 1xpvA17 GLU 58 HG3 0.15 -0.09 0.02 -0.04 2.34 2.38 1xpvA17 LEU 59 H -0.20 0.66 0.35 -0.55 8.37 8.64 1xpvA17 LEU 59 HA -0.67 0.14 0.96 -0.75 4.35 4.03 1xpvA17 LEU 59 HB2 -2.29 -0.02 -0.12 -0.04 1.64 -0.82 1xpvA17 LEU 59 HB3 -0.49 0.03 -0.07 -0.04 1.64 1.07 1xpvA17 LEU 59 HG -2.78 0.03 -0.01 -0.04 1.64 -1.16 1xpvA17 LEU 59 HD13 -0.34 -0.00 -0.03 -0.04 0.93 0.52 1xpvA17 LEU 59 HD23 -0.32 0.05 0.04 -0.04 0.89 0.62 1xpvA17 ASP 60 H -0.23 0.12 0.09 -0.55 8.40 7.83 1xpvA17 ASP 60 HA -0.09 0.02 0.41 -0.75 4.63 4.22 1xpvA17 ASP 60 HB2 -0.15 -0.03 0.14 -0.04 2.71 2.64 1xpvA17 ASP 60 HB3 -0.24 0.18 -0.07 -0.04 2.70 2.53 1xpvA17 TRP 61 H -0.00 0.06 0.19 -0.55 7.97 7.67 1xpvA17 TRP 61 HA -0.56 0.23 0.45 -0.75 4.62 3.99 1xpvA17 TRP 61 HB2 -0.23 0.20 0.06 -0.04 3.23 3.21 1xpvA17 TRP 61 HB3 -0.23 -0.10 0.16 -0.04 3.23 3.01 1xpvA17 TRP 61 HD1 -0.14 -0.02 -0.00 -0.04 7.22 7.01 1xpvA17 TRP 61 HE1 -0.10 -0.06 -0.01 -0.04 10.20 9.99 1xpvA17 TRP 61 HE3 -0.48 0.16 0.17 -0.04 7.59 7.40 1xpvA17 TRP 61 HZ2 -0.06 -0.08 0.01 -0.04 7.44 7.27 1xpvA17 TRP 61 HZ3 0.13 -0.08 -0.06 -0.04 7.13 7.09 1xpvA17 TRP 61 HH2 -0.00 -0.14 0.00 -0.04 7.19 7.01 1xpvA17 PRO 62 HA -1.57 0.05 0.56 -0.51 4.44 2.97 1xpvA17 PRO 62 HB2 -0.45 0.01 0.05 -0.04 2.28 1.86 1xpvA17 PRO 62 HB3 -0.75 -0.01 0.07 -0.04 2.02 1.29 1xpvA17 PRO 62 HG2 -0.29 0.02 0.06 -0.04 2.03 1.78 1xpvA17 PRO 62 HG3 -0.31 0.02 0.05 -0.04 2.03 1.74 1xpvA17 PRO 62 HD2 -0.30 -0.08 -0.18 -0.04 3.68 3.07 1xpvA17 PRO 62 HD3 -0.22 0.07 0.11 -0.04 3.65 3.57 1xpvA17 PHE 63 H -0.71 0.27 0.30 -0.55 8.34 7.65 1xpvA17 PHE 63 HA -0.21 0.10 0.69 -0.75 4.62 4.45 1xpvA17 PHE 63 HB2 -0.14 -0.12 0.05 -0.04 3.15 2.90 1xpvA17 PHE 63 HB3 -0.22 0.08 -0.11 -0.04 3.06 2.76 1xpvA17 PHE 63 HD2 -0.24 -0.13 -0.15 -0.04 7.28 6.72 1xpvA17 PHE 63 HE2 0.05 -0.14 -0.07 -0.04 7.38 7.18 1xpvA17 PHE 63 HZ 0.29 -0.14 0.03 -0.04 7.32 7.46 1xpvA17 ASP 64 H 0.06 0.07 0.11 -0.55 8.40 8.09 1xpvA17 ASP 64 HA 0.02 0.33 1.01 -0.75 4.63 5.23 1xpvA17 ASP 64 HB2 0.00 -0.27 0.09 -0.04 2.71 2.49 1xpvA17 ASP 64 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.86 1xpvA17 ALA 65 H -0.01 0.18 0.20 -0.55 8.40 8.23 1xpvA17 ALA 65 HA -0.05 0.27 0.63 -0.75 4.34 4.44 1xpvA17 ALA 65 HB3 -0.01 0.04 0.07 -0.04 1.41 1.46 1xpvA17 PRO 66 HA 0.01 0.19 0.57 -0.51 4.44 4.71 1xpvA17 PRO 66 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 1xpvA17 PRO 66 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 1xpvA17 PRO 66 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1xpvA17 PRO 66 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 1xpvA17 PRO 66 HD2 -0.00 -0.08 0.21 -0.04 3.68 3.77 1xpvA17 PRO 66 HD3 -0.00 0.18 0.25 -0.04 3.65 4.03 1xpvA17 ARG 67 H 0.01 0.03 -0.34 -0.55 8.46 7.61 1xpvA17 ARG 67 HA 0.05 0.18 0.48 -0.75 4.34 4.30 1xpvA17 ARG 67 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 1xpvA17 ARG 67 HB3 0.03 -0.07 -0.01 -0.04 1.80 1.71 1xpvA17 ARG 67 HG2 0.02 0.07 0.03 -0.04 1.67 1.75 1xpvA17 ARG 67 HG3 0.03 0.03 0.05 -0.04 1.67 1.74 1xpvA17 ARG 67 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.11 1xpvA17 ARG 67 HD3 -0.02 0.07 0.01 -0.04 3.22 3.24 1xpvA17 LEU 68 H -0.01 0.20 -0.46 -0.55 8.37 7.55 1xpvA17 LEU 68 HA 0.05 0.11 0.54 -0.75 4.35 4.29 1xpvA17 LEU 68 HB2 -0.30 0.10 0.11 -0.04 1.64 1.51 1xpvA17 LEU 68 HB3 -0.12 0.11 0.14 -0.04 1.64 1.72 1xpvA17 LEU 68 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 1xpvA17 LEU 68 HD13 -0.97 -0.00 -0.08 -0.04 0.93 -0.16 1xpvA17 LEU 68 HD23 -0.13 0.01 -0.22 -0.04 0.89 0.51 1xpvA17 ARG 69 H 0.03 0.39 -0.11 -0.55 8.46 8.23 1xpvA17 ARG 69 HA 0.06 0.13 0.48 -0.75 4.34 4.25 1xpvA17 ARG 69 HB2 0.02 0.12 0.21 -0.04 1.90 2.20 1xpvA17 ARG 69 HB3 0.02 -0.08 0.21 -0.04 1.80 1.92 1xpvA17 ARG 69 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 1xpvA17 ARG 69 HG3 0.02 -0.09 -0.25 -0.04 1.67 1.30 1xpvA17 ARG 69 HD2 0.02 -0.08 0.06 -0.04 3.22 3.18 1xpvA17 ARG 69 HD3 0.01 0.35 0.09 -0.04 3.22 3.64 1xpvA17 ALA 70 H 0.06 0.52 -0.11 -0.55 8.40 8.33 1xpvA17 ALA 70 HA 0.03 0.03 0.36 -0.75 4.34 4.01 1xpvA17 ALA 70 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1xpvA17 TRP 71 H 0.26 0.16 -0.83 -0.55 7.97 7.01 1xpvA17 TRP 71 HA 0.00 0.03 0.42 -0.75 4.62 4.32 1xpvA17 TRP 71 HB2 0.01 0.03 0.11 -0.04 3.23 3.34 1xpvA17 TRP 71 HB3 -0.01 0.14 0.12 -0.04 3.23 3.44 1xpvA17 TRP 71 HD1 0.03 -0.04 0.01 -0.04 7.22 7.18 1xpvA17 TRP 71 HE1 0.04 0.01 -0.05 -0.04 10.20 10.15 1xpvA17 TRP 71 HE3 -0.02 0.19 -0.09 -0.04 7.59 7.62 1xpvA17 TRP 71 HZ2 0.05 -0.08 -0.54 -0.04 7.44 6.82 1xpvA17 TRP 71 HZ3 -0.01 -0.03 -0.18 -0.04 7.13 6.87 1xpvA17 TRP 71 HH2 0.04 -0.04 -0.42 -0.04 7.19 6.73 1xpvA17 LEU 72 H 0.14 0.31 -0.22 -0.55 8.37 8.06 1xpvA17 LEU 72 HA -0.44 -0.00 0.41 -0.75 4.35 3.56 1xpvA17 LEU 72 HB2 0.01 0.12 0.28 -0.04 1.64 2.01 1xpvA17 LEU 72 HB3 -0.06 -0.02 0.04 -0.04 1.64 1.56 1xpvA17 LEU 72 HG 0.28 0.23 0.09 -0.04 1.64 2.20 1xpvA17 LEU 72 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1xpvA17 LEU 72 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1xpvA17 ASP 73 H -0.04 0.59 -0.01 -0.55 8.40 8.39 1xpvA17 ASP 73 HA -0.08 0.05 0.39 -0.75 4.63 4.23 1xpvA17 ASP 73 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 1xpvA17 ASP 73 HB3 -0.03 0.03 -0.05 -0.04 2.70 2.61 1xpvA17 ALA 74 H -0.07 0.48 -0.34 -0.55 8.40 7.92 1xpvA17 ALA 74 HA -0.05 -0.09 0.28 -0.75 4.34 3.73 1xpvA17 ALA 74 HB3 -0.05 -0.04 0.10 -0.04 1.41 1.38 1xpvA17 ALA 75 H -0.27 0.28 -0.79 -0.55 8.40 7.07 1xpvA17 ALA 75 HA -0.29 -0.02 0.31 -0.75 4.34 3.59 1xpvA17 ALA 75 HB3 -0.15 0.03 0.06 -0.04 1.41 1.32 1xpvA17 PRO 76 HA -0.02 0.12 0.46 -0.51 4.44 4.48 1xpvA17 PRO 76 HB2 0.06 -0.06 -0.10 -0.04 2.28 2.14 1xpvA17 PRO 76 HB3 0.03 0.01 -0.00 -0.04 2.02 2.01 1xpvA17 PRO 76 HG2 -0.07 -0.03 -0.09 -0.04 2.03 1.80 1xpvA17 PRO 76 HG3 -0.08 0.02 -0.04 -0.04 2.03 1.89 1xpvA17 PRO 76 HD2 -0.45 0.04 0.06 -0.04 3.68 3.29 1xpvA17 PRO 76 HD3 -0.40 0.19 -0.11 -0.04 3.65 3.29 1xpvA17 HIS 77 H 0.10 -0.07 0.10 -0.55 8.41 7.99 1xpvA17 HIS 77 HA -0.01 0.25 0.75 -0.75 4.63 4.86 1xpvA17 HIS 77 HB2 -0.02 0.05 -0.12 -0.04 3.26 3.14 1xpvA17 HIS 77 HB3 -0.00 -0.05 0.02 -0.04 3.20 3.12 1xpvA17 HIS 77 HD2 -0.00 0.06 0.07 -0.04 6.97 7.06 1xpvA17 HIS 77 HE1 -0.01 -0.05 0.00 -0.04 7.75 7.65 1xpvA17 ALA 78 H 0.10 0.11 0.08 -0.55 8.40 8.15 1xpvA17 ALA 78 HA 0.05 0.29 0.64 -0.75 4.34 4.56 1xpvA17 ALA 78 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38