============================================================================= 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 3.213 3.739 6.615 -99.200 -91.000 HIS 12 0.900 -15.016 -2.870 7.874 -99.200 -91.000 PHE 29 1.000 1.332 -5.527 -0.341 -99.200 -91.000 PHE 30 1.000 9.296 -5.408 2.413 -99.200 -91.000 PHE 33 1.000 1.063 -5.342 11.195 -99.200 -91.000 TYR 44 0.840 1.629 7.618 8.494 -99.200 -91.000 TRP 61 1.040 -8.677 5.838 2.752 -99.200 -91.000 TRP6 61 1.020 -9.043 3.676 1.911 -99.200 -91.000 PHE 63 1.000 -5.804 3.550 -2.335 -99.200 -91.000 TRP 71 1.040 1.371 6.312 -6.036 -99.200 -91.000 TRP6 71 1.020 1.911 4.481 -4.670 -99.200 -91.000 HIS 77 0.900 13.006 -0.920 -7.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA12 MET 1 HA -0.16 -0.02 0.14 -0.75 4.52 3.73 1xpvA12 MET 1 HB2 0.12 -0.05 0.00 -0.04 2.15 2.18 1xpvA12 MET 1 HB3 0.01 -0.00 0.00 -0.04 2.03 2.00 1xpvA12 MET 1 HG2 -0.03 0.01 0.05 -0.04 2.63 2.61 1xpvA12 MET 1 HG3 0.03 -0.03 0.02 -0.04 2.56 2.53 1xpvA12 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1xpvA12 ALA 2 H -0.30 0.17 0.00 -0.55 8.40 7.73 1xpvA12 ALA 2 HA 0.06 0.19 0.90 -0.75 4.34 4.74 1xpvA12 ALA 2 HB3 0.23 -0.01 0.08 -0.04 1.41 1.67 1xpvA12 LEU 3 H 0.16 0.11 0.19 -0.55 8.37 8.28 1xpvA12 LEU 3 HA 0.03 0.11 0.70 -0.75 4.35 4.43 1xpvA12 LEU 3 HB2 0.13 0.23 0.28 -0.04 1.64 2.25 1xpvA12 LEU 3 HB3 0.05 -0.03 0.18 -0.04 1.64 1.80 1xpvA12 LEU 3 HG 0.22 -0.11 0.08 -0.04 1.64 1.79 1xpvA12 LEU 3 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.75 1xpvA12 LEU 3 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1xpvA12 THR 4 H 0.03 0.86 0.40 -0.55 8.28 9.02 1xpvA12 THR 4 HA 0.06 0.26 0.77 -0.75 4.39 4.72 1xpvA12 THR 4 HB -0.20 -0.01 -0.06 -0.04 4.32 4.01 1xpvA12 THR 4 HG23 -0.33 -0.03 -0.27 -0.04 1.22 0.54 1xpvA12 LEU 5 H -0.11 0.52 0.27 -0.55 8.37 8.50 1xpvA12 LEU 5 HA -0.19 0.31 1.15 -0.75 4.35 4.87 1xpvA12 LEU 5 HB2 -0.26 0.00 -0.07 -0.04 1.64 1.27 1xpvA12 LEU 5 HB3 -0.32 -0.02 0.09 -0.04 1.64 1.35 1xpvA12 LEU 5 HG -0.10 0.06 -0.35 -0.04 1.64 1.22 1xpvA12 LEU 5 HD13 -0.01 0.01 -0.24 -0.04 0.93 0.65 1xpvA12 LEU 5 HD23 -0.16 -0.03 -0.13 -0.04 0.89 0.53 1xpvA12 TYR 6 H -0.22 0.47 0.26 -0.55 8.29 8.25 1xpvA12 TYR 6 HA -0.15 0.03 0.61 -0.75 4.56 4.29 1xpvA12 TYR 6 HB2 -0.30 0.13 0.39 -0.04 3.06 3.24 1xpvA12 TYR 6 HB3 -0.29 -0.10 0.13 -0.04 2.98 2.69 1xpvA12 TYR 6 HD2 -0.24 0.04 0.01 -0.04 7.15 6.92 1xpvA12 TYR 6 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1xpvA12 GLN 7 H -0.01 0.58 0.50 -0.55 8.47 9.00 1xpvA12 GLN 7 HA -0.06 0.15 0.65 -0.75 4.36 4.35 1xpvA12 GLN 7 HB2 -0.01 -0.07 0.09 -0.04 2.15 2.12 1xpvA12 GLN 7 HB3 -0.05 0.13 -0.20 -0.04 2.02 1.86 1xpvA12 GLN 7 HG2 -0.21 0.08 -0.06 -0.04 2.40 2.17 1xpvA12 GLN 7 HG3 0.10 -0.11 -0.34 -0.04 2.39 2.00 1xpvA12 GLN 7 HE21 -0.38 -0.03 -0.15 -0.04 6.97 6.36 1xpvA12 GLN 7 HE22 0.05 -0.00 -0.10 -0.04 7.69 7.60 1xpvA12 ARG 8 H -0.01 0.39 0.19 -0.55 8.46 8.47 1xpvA12 ARG 8 HA 0.12 0.07 0.65 -0.75 4.34 4.43 1xpvA12 ARG 8 HB2 0.01 0.09 -0.25 -0.04 1.90 1.70 1xpvA12 ARG 8 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 1xpvA12 ARG 8 HG2 0.06 -0.06 0.22 -0.04 1.67 1.85 1xpvA12 ARG 8 HG3 0.03 0.06 -0.01 -0.04 1.67 1.72 1xpvA12 ARG 8 HD2 -0.00 0.12 0.02 -0.04 3.22 3.32 1xpvA12 ARG 8 HD3 -0.01 -0.17 0.08 -0.04 3.22 3.09 1xpvA12 ASP 9 H 0.02 0.10 0.14 -0.55 8.40 8.12 1xpvA12 ASP 9 HA -0.00 0.08 0.30 -0.75 4.63 4.25 1xpvA12 ASP 9 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.80 1xpvA12 ASP 9 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.68 1xpvA12 ASP 10 H -0.03 -0.04 -0.37 -0.55 8.40 7.41 1xpvA12 ASP 10 HA -0.06 -0.01 0.38 -0.75 4.63 4.18 1xpvA12 ASP 10 HB2 -0.06 -0.04 0.09 -0.04 2.71 2.66 1xpvA12 ASP 10 HB3 -0.10 -0.02 0.08 -0.04 2.70 2.61 1xpvA12 CYS 11 H -0.18 0.07 0.29 -0.55 8.50 8.14 1xpvA12 CYS 11 HA -0.15 0.18 0.80 -0.75 4.58 4.66 1xpvA12 CYS 11 HB2 -0.51 0.02 0.17 -0.04 2.97 2.61 1xpvA12 CYS 11 HB3 -0.42 -0.14 0.22 -0.04 2.97 2.60 1xpvA12 HIS 12 H -0.15 0.19 0.16 -0.55 8.41 8.07 1xpvA12 HIS 12 HA 0.04 0.06 0.44 -0.75 4.63 4.41 1xpvA12 HIS 12 HB2 0.01 0.17 0.34 -0.04 3.26 3.73 1xpvA12 HIS 12 HB3 0.04 0.05 0.08 -0.04 3.20 3.33 1xpvA12 HIS 12 HD2 0.02 0.01 0.04 -0.04 6.97 7.00 1xpvA12 HIS 12 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1xpvA12 LEU 13 H -0.00 0.74 0.07 -0.55 8.37 8.64 1xpvA12 LEU 13 HA -0.13 0.09 0.37 -0.75 4.35 3.92 1xpvA12 LEU 13 HB2 -0.20 0.05 0.13 -0.04 1.64 1.58 1xpvA12 LEU 13 HB3 -0.52 0.03 -0.03 -0.04 1.64 1.09 1xpvA12 LEU 13 HG -2.01 0.04 0.04 -0.04 1.64 -0.32 1xpvA12 LEU 13 HD13 0.29 -0.02 0.03 -0.04 0.93 1.19 1xpvA12 LEU 13 HD23 -0.45 0.01 0.06 -0.04 0.89 0.47 1xpvA12 CYS 14 H -0.17 0.14 -0.36 -0.55 8.50 7.56 1xpvA12 CYS 14 HA -0.18 0.22 0.50 -0.75 4.58 4.37 1xpvA12 CYS 14 HB2 -0.13 0.04 0.10 -0.04 2.97 2.95 1xpvA12 CYS 14 HB3 -0.07 -0.01 0.11 -0.04 2.97 2.96 1xpvA12 ASP 15 H -0.01 -0.09 -0.25 -0.55 8.40 7.51 1xpvA12 ASP 15 HA 0.05 0.08 0.34 -0.75 4.63 4.36 1xpvA12 ASP 15 HB2 0.10 0.02 0.24 -0.04 2.71 3.03 1xpvA12 ASP 15 HB3 0.09 0.08 0.02 -0.04 2.70 2.85 1xpvA12 GLN 16 H 0.17 1.04 -0.08 -0.55 8.47 9.06 1xpvA12 GLN 16 HA 0.18 -0.03 0.37 -0.75 4.36 4.14 1xpvA12 GLN 16 HB2 0.47 0.18 0.11 -0.04 2.15 2.86 1xpvA12 GLN 16 HB3 0.44 0.03 -0.02 -0.04 2.02 2.44 1xpvA12 GLN 16 HG2 0.16 -0.05 0.05 -0.04 2.40 2.52 1xpvA12 GLN 16 HG3 0.19 -0.04 0.03 -0.04 2.39 2.52 1xpvA12 GLN 16 HE21 0.31 0.00 -0.06 -0.04 6.97 7.18 1xpvA12 GLN 16 HE22 0.14 -0.00 -0.01 -0.04 7.69 7.78 1xpvA12 ALA 17 H 0.25 0.20 -0.66 -0.55 8.40 7.64 1xpvA12 ALA 17 HA 0.73 0.08 0.49 -0.75 4.34 4.88 1xpvA12 ALA 17 HB3 0.28 0.07 0.15 -0.04 1.41 1.88 1xpvA12 VAL 18 H 0.10 0.66 0.07 -0.55 8.24 8.52 1xpvA12 VAL 18 HA 0.01 0.04 0.39 -0.75 4.13 3.82 1xpvA12 VAL 18 HB 0.08 0.06 0.15 -0.04 2.12 2.37 1xpvA12 VAL 18 HG13 0.13 -0.02 -0.08 -0.04 0.97 0.95 1xpvA12 VAL 18 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.91 1xpvA12 GLU 19 H 0.10 0.64 -0.20 -0.55 8.60 8.60 1xpvA12 GLU 19 HA 0.06 -0.01 0.37 -0.75 4.29 3.96 1xpvA12 GLU 19 HB2 0.10 0.13 0.13 -0.04 2.09 2.41 1xpvA12 GLU 19 HB3 0.08 0.06 0.02 -0.04 1.99 2.11 1xpvA12 GLU 19 HG2 0.06 -0.03 0.05 -0.04 2.34 2.37 1xpvA12 GLU 19 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.32 1xpvA12 ALA 20 H 0.09 0.57 -0.19 -0.55 8.40 8.32 1xpvA12 ALA 20 HA -0.01 -0.07 0.34 -0.75 4.34 3.84 1xpvA12 ALA 20 HB3 -0.10 0.07 0.01 -0.04 1.41 1.35 1xpvA12 LEU 21 H -0.05 0.44 -0.38 -0.55 8.37 7.83 1xpvA12 LEU 21 HA -0.09 0.02 0.36 -0.75 4.35 3.90 1xpvA12 LEU 21 HB2 -0.07 0.10 0.20 -0.04 1.64 1.84 1xpvA12 LEU 21 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 1xpvA12 LEU 21 HG -0.19 -0.01 -0.05 -0.04 1.64 1.35 1xpvA12 LEU 21 HD13 -0.38 0.00 -0.14 -0.04 0.93 0.37 1xpvA12 LEU 21 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.56 1xpvA12 ALA 22 H 0.04 0.71 0.04 -0.55 8.40 8.65 1xpvA12 ALA 22 HA 0.06 -0.01 0.38 -0.75 4.34 4.02 1xpvA12 ALA 22 HB3 0.05 0.01 0.09 -0.04 1.41 1.53 1xpvA12 GLN 23 H 0.02 0.75 -0.14 -0.55 8.47 8.55 1xpvA12 GLN 23 HA 0.02 0.00 0.39 -0.75 4.36 4.02 1xpvA12 GLN 23 HB2 0.00 0.08 0.18 -0.04 2.15 2.38 1xpvA12 GLN 23 HB3 0.01 -0.10 0.02 -0.04 2.02 1.90 1xpvA12 GLN 23 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1xpvA12 GLN 23 HG3 0.02 0.03 -0.05 -0.04 2.39 2.36 1xpvA12 GLN 23 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1xpvA12 GLN 23 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1xpvA12 ALA 24 H -0.01 0.62 -0.18 -0.55 8.40 8.29 1xpvA12 ALA 24 HA 0.00 -0.01 0.51 -0.75 4.34 4.09 1xpvA12 ALA 24 HB3 -0.01 0.07 0.18 -0.04 1.41 1.60 1xpvA12 ARG 25 H 0.02 0.33 -0.89 -0.55 8.46 7.37 1xpvA12 ARG 25 HA 0.03 0.02 0.31 -0.75 4.34 3.95 1xpvA12 ARG 25 HB2 0.02 0.04 -0.37 -0.04 1.90 1.54 1xpvA12 ARG 25 HB3 0.02 -0.05 0.20 -0.04 1.80 1.93 1xpvA12 ARG 25 HG2 0.02 0.09 0.09 -0.04 1.67 1.83 1xpvA12 ARG 25 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1xpvA12 ARG 25 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1xpvA12 ARG 25 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 1xpvA12 ALA 26 H 0.04 0.40 -0.29 -0.55 8.40 8.01 1xpvA12 ALA 26 HA 0.05 0.08 0.27 -0.75 4.34 3.99 1xpvA12 ALA 26 HB3 0.08 -0.04 -0.03 -0.04 1.41 1.39 1xpvA12 GLY 27 H 0.15 0.11 -0.13 -0.55 8.43 8.01 1xpvA12 GLY 27 HA2 0.05 -0.01 0.16 -0.51 4.01 3.70 1xpvA12 GLY 27 HA3 0.07 0.19 0.84 -0.51 4.01 4.59 1xpvA12 ALA 28 H 0.04 0.16 0.12 -0.55 8.40 8.18 1xpvA12 ALA 28 HA -0.21 0.12 0.73 -0.75 4.34 4.23 1xpvA12 ALA 28 HB3 -0.08 0.01 0.06 -0.04 1.41 1.37 1xpvA12 PHE 29 H -0.51 0.25 0.18 -0.55 8.34 7.71 1xpvA12 PHE 29 HA 0.20 0.07 0.43 -0.75 4.62 4.57 1xpvA12 PHE 29 HB2 0.10 -0.03 -0.06 -0.04 3.15 3.13 1xpvA12 PHE 29 HB3 0.07 0.14 -0.27 -0.04 3.06 2.96 1xpvA12 PHE 29 HD2 0.02 0.13 -0.51 -0.04 7.28 6.87 1xpvA12 PHE 29 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 1xpvA12 PHE 29 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.14 1xpvA12 PHE 30 H 0.56 0.48 0.14 -0.55 8.34 8.97 1xpvA12 PHE 30 HA 0.02 0.16 0.99 -0.75 4.62 5.03 1xpvA12 PHE 30 HB2 0.02 0.26 0.16 -0.04 3.15 3.55 1xpvA12 PHE 30 HB3 -0.01 -0.03 -0.00 -0.04 3.06 2.97 1xpvA12 PHE 30 HD2 0.02 -0.09 -0.13 -0.04 7.28 7.04 1xpvA12 PHE 30 HE2 -0.00 -0.06 -0.05 -0.04 7.38 7.24 1xpvA12 PHE 30 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1xpvA12 SER 31 H 0.03 0.23 0.19 -0.55 8.46 8.35 1xpvA12 SER 31 HA -0.05 0.22 1.04 -0.75 4.49 4.94 1xpvA12 SER 31 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.86 1xpvA12 SER 31 HB3 -0.34 -0.03 -0.10 -0.04 3.93 3.41 1xpvA12 VAL 32 H -0.25 0.39 0.11 -0.55 8.24 7.94 1xpvA12 VAL 32 HA -0.25 0.17 0.89 -0.75 4.13 4.19 1xpvA12 VAL 32 HB -0.06 -0.02 -0.05 -0.04 2.12 1.95 1xpvA12 VAL 32 HG13 0.18 0.01 -0.17 -0.04 0.97 0.95 1xpvA12 VAL 32 HG23 -0.02 0.00 -0.33 -0.04 0.95 0.56 1xpvA12 PHE 33 H 0.08 0.22 0.12 -0.55 8.34 8.20 1xpvA12 PHE 33 HA 0.06 0.36 1.01 -0.75 4.62 5.29 1xpvA12 PHE 33 HB2 0.04 0.07 0.16 -0.04 3.15 3.37 1xpvA12 PHE 33 HB3 0.03 -0.11 0.06 -0.04 3.06 2.99 1xpvA12 PHE 33 HD2 0.03 0.00 -0.06 -0.04 7.28 7.21 1xpvA12 PHE 33 HE2 0.02 0.03 -0.08 -0.04 7.38 7.31 1xpvA12 PHE 33 HZ 0.01 0.02 -0.08 -0.04 7.32 7.24 1xpvA12 ILE 34 H 0.12 0.50 0.30 -0.55 8.25 8.63 1xpvA12 ILE 34 HA 0.11 0.12 0.44 -0.75 4.18 4.10 1xpvA12 ILE 34 HB 0.09 -0.10 -0.01 -0.04 1.89 1.83 1xpvA12 ILE 34 HG12 0.04 0.09 -0.06 -0.04 1.49 1.53 1xpvA12 ILE 34 HG13 0.06 -0.06 -0.29 -0.04 1.21 0.88 1xpvA12 ILE 34 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 1xpvA12 ILE 34 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1xpvA12 ASP 35 H 0.14 -0.04 -0.33 -0.55 8.40 7.62 1xpvA12 ASP 35 HA 0.04 -0.04 0.29 -0.75 4.63 4.17 1xpvA12 ASP 35 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 1xpvA12 ASP 35 HB3 0.07 -0.08 0.11 -0.04 2.70 2.75 1xpvA12 ASP 36 H 0.02 0.05 0.14 -0.55 8.40 8.06 1xpvA12 ASP 36 HA 0.01 -0.04 0.36 -0.75 4.63 4.21 1xpvA12 ASP 36 HB2 0.01 -0.07 -0.12 -0.04 2.71 2.49 1xpvA12 ASP 36 HB3 0.03 0.18 0.16 -0.04 2.70 3.03 1xpvA12 ASP 37 H 0.02 0.00 -0.24 -0.55 8.40 7.63 1xpvA12 ASP 37 HA 0.02 0.02 0.51 -0.75 4.63 4.43 1xpvA12 ASP 37 HB2 0.05 0.42 -0.37 -0.04 2.71 2.77 1xpvA12 ASP 37 HB3 0.04 -0.13 0.20 -0.04 2.70 2.78 1xpvA12 ALA 38 H 0.00 0.24 0.13 -0.55 8.40 8.23 1xpvA12 ALA 38 HA -0.00 0.10 0.50 -0.75 4.34 4.19 1xpvA12 ALA 38 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1xpvA12 ALA 39 H -0.01 0.10 -0.08 -0.55 8.40 7.86 1xpvA12 ALA 39 HA -0.04 0.13 0.37 -0.75 4.34 4.04 1xpvA12 ALA 39 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1xpvA12 LEU 40 H -0.01 0.11 -0.26 -0.55 8.37 7.67 1xpvA12 LEU 40 HA -0.16 0.12 0.42 -0.75 4.35 3.98 1xpvA12 LEU 40 HB2 0.06 0.23 0.13 -0.04 1.64 2.02 1xpvA12 LEU 40 HB3 0.16 -0.01 0.04 -0.04 1.64 1.79 1xpvA12 LEU 40 HG 0.03 -0.12 0.03 -0.04 1.64 1.53 1xpvA12 LEU 40 HD13 0.09 0.05 0.01 -0.04 0.93 1.03 1xpvA12 LEU 40 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1xpvA12 GLU 41 H 0.00 0.42 -0.23 -0.55 8.60 8.24 1xpvA12 GLU 41 HA 0.03 -0.10 0.43 -0.75 4.29 3.90 1xpvA12 GLU 41 HB2 -0.00 0.01 0.24 -0.04 2.09 2.29 1xpvA12 GLU 41 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 1xpvA12 GLU 41 HG2 0.03 0.09 -0.01 -0.04 2.34 2.41 1xpvA12 GLU 41 HG3 0.01 -0.10 -0.07 -0.04 2.34 2.14 1xpvA12 SER 42 H -0.04 0.79 -0.10 -0.55 8.46 8.55 1xpvA12 SER 42 HA -0.04 0.03 0.40 -0.75 4.49 4.12 1xpvA12 SER 42 HB2 -0.04 0.12 0.11 -0.04 3.95 4.10 1xpvA12 SER 42 HB3 -0.06 0.03 -0.06 -0.04 3.93 3.80 1xpvA12 ALA 43 H -0.16 0.26 -0.39 -0.55 8.40 7.56 1xpvA12 ALA 43 HA -0.22 0.05 0.50 -0.75 4.34 3.92 1xpvA12 ALA 43 HB3 -0.57 -0.02 0.08 -0.04 1.41 0.87 1xpvA12 TYR 44 H -0.15 0.77 -0.05 -0.55 8.29 8.31 1xpvA12 TYR 44 HA -0.06 0.19 0.82 -0.75 4.56 4.75 1xpvA12 TYR 44 HB2 -0.12 -0.09 0.03 -0.04 3.06 2.83 1xpvA12 TYR 44 HB3 -0.11 0.04 -0.54 -0.04 2.98 2.33 1xpvA12 TYR 44 HD2 -0.18 -0.02 -0.06 -0.04 7.15 6.86 1xpvA12 TYR 44 HE2 -0.31 -0.03 -0.07 -0.04 6.85 6.41 1xpvA12 GLY 45 H 0.09 0.08 0.14 -0.55 8.43 8.19 1xpvA12 GLY 45 HA2 0.01 -0.14 0.42 -0.51 4.01 3.79 1xpvA12 GLY 45 HA3 0.00 0.15 0.43 -0.51 4.01 4.09 1xpvA12 LEU 46 H 0.01 0.32 0.40 -0.55 8.37 8.55 1xpvA12 LEU 46 HA -0.05 0.03 0.55 -0.75 4.35 4.13 1xpvA12 LEU 46 HB2 0.01 0.03 0.19 -0.04 1.64 1.83 1xpvA12 LEU 46 HB3 0.03 0.04 0.02 -0.04 1.64 1.68 1xpvA12 LEU 46 HG 0.02 0.01 0.05 -0.04 1.64 1.68 1xpvA12 LEU 46 HD13 0.01 -0.01 0.08 -0.04 0.93 0.98 1xpvA12 LEU 46 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 1xpvA12 ARG 47 H 0.04 0.86 -0.23 -0.55 8.46 8.57 1xpvA12 ARG 47 HA 0.01 0.14 0.55 -0.75 4.34 4.29 1xpvA12 ARG 47 HB2 0.15 0.09 0.12 -0.04 1.90 2.21 1xpvA12 ARG 47 HB3 0.11 -0.02 0.12 -0.04 1.80 1.97 1xpvA12 ARG 47 HG2 0.08 -0.03 0.02 -0.04 1.67 1.70 1xpvA12 ARG 47 HG3 0.08 -0.05 -0.11 -0.04 1.67 1.56 1xpvA12 ARG 47 HD2 0.04 -0.03 0.05 -0.04 3.22 3.24 1xpvA12 ARG 47 HD3 0.06 0.14 0.10 -0.04 3.22 3.48 1xpvA12 VAL 48 H -0.12 0.26 -1.09 -0.55 8.24 6.75 1xpvA12 VAL 48 HA -0.11 -0.04 0.17 -0.75 4.13 3.40 1xpvA12 VAL 48 HB -0.15 0.12 -0.02 -0.04 2.12 2.02 1xpvA12 VAL 48 HG13 -0.13 -0.03 -0.32 -0.04 0.97 0.45 1xpvA12 VAL 48 HG23 -0.03 -0.07 -0.10 -0.04 0.95 0.72 1xpvA12 PRO 49 HA -0.12 0.35 0.50 -0.51 4.44 4.66 1xpvA12 PRO 49 HB2 -0.40 0.07 0.17 -0.04 2.28 2.07 1xpvA12 PRO 49 HB3 -0.53 -0.07 -0.08 -0.04 2.02 1.29 1xpvA12 PRO 49 HG2 -2.05 0.03 0.02 -0.04 2.03 -0.01 1xpvA12 PRO 49 HG3 -1.29 -0.12 -0.10 -0.04 2.03 0.48 1xpvA12 PRO 49 HD2 -0.38 0.14 -0.15 -0.04 3.68 3.24 1xpvA12 PRO 49 HD3 -0.40 -0.01 0.00 -0.04 3.65 3.21 1xpvA12 VAL 50 H -0.01 0.66 0.05 -0.55 8.24 8.39 1xpvA12 VAL 50 HA 0.08 0.17 0.91 -0.75 4.13 4.54 1xpvA12 VAL 50 HB -0.08 0.08 0.09 -0.04 2.12 2.18 1xpvA12 VAL 50 HG13 0.12 -0.02 -0.18 -0.04 0.97 0.85 1xpvA12 VAL 50 HG23 0.06 -0.05 -0.08 -0.04 0.95 0.85 1xpvA12 LEU 51 H -0.03 0.32 0.17 -0.55 8.37 8.29 1xpvA12 LEU 51 HA -0.06 0.20 0.99 -0.75 4.35 4.73 1xpvA12 LEU 51 HB2 -0.16 0.04 0.04 -0.04 1.64 1.52 1xpvA12 LEU 51 HB3 -0.84 -0.03 0.00 -0.04 1.64 0.74 1xpvA12 LEU 51 HG -0.13 -0.03 -0.09 -0.04 1.64 1.34 1xpvA12 LEU 51 HD13 -0.17 -0.00 -0.10 -0.04 0.93 0.62 1xpvA12 LEU 51 HD23 0.08 0.01 -0.12 -0.04 0.89 0.82 1xpvA12 ARG 52 H 0.04 0.81 0.48 -0.55 8.46 9.23 1xpvA12 ARG 52 HA 0.35 0.26 1.26 -0.75 4.34 5.45 1xpvA12 ARG 52 HB2 0.16 -0.05 -0.08 -0.04 1.90 1.88 1xpvA12 ARG 52 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.79 1xpvA12 ARG 52 HG2 0.17 0.09 0.20 -0.04 1.67 2.09 1xpvA12 ARG 52 HG3 0.19 -0.08 -0.06 -0.04 1.67 1.68 1xpvA12 ARG 52 HD2 0.07 -0.08 -0.12 -0.04 3.22 3.04 1xpvA12 ARG 52 HD3 0.06 0.15 -0.21 -0.04 3.22 3.18 1xpvA12 ASP 53 H 0.23 0.65 0.41 -0.55 8.40 9.15 1xpvA12 ASP 53 HA 0.05 0.17 1.06 -0.75 4.63 5.16 1xpvA12 ASP 53 HB2 -0.14 -0.12 0.11 -0.04 2.71 2.51 1xpvA12 ASP 53 HB3 -0.29 0.10 0.04 -0.04 2.70 2.51 1xpvA12 PRO 54 HA -0.02 0.11 0.48 -0.51 4.44 4.50 1xpvA12 PRO 54 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 1xpvA12 PRO 54 HB3 -0.04 0.11 -0.00 -0.04 2.02 2.05 1xpvA12 PRO 54 HG2 0.03 0.05 -0.03 -0.04 2.03 2.04 1xpvA12 PRO 54 HG3 0.02 0.12 -0.24 -0.04 2.03 1.89 1xpvA12 PRO 54 HD2 -0.06 0.10 0.15 -0.04 3.68 3.83 1xpvA12 PRO 54 HD3 -0.00 0.09 -0.01 -0.04 3.65 3.68 1xpvA12 MET 55 H -0.08 0.07 -0.23 -0.55 8.47 7.68 1xpvA12 MET 55 HA -0.08 0.11 0.40 -0.75 4.52 4.19 1xpvA12 MET 55 HB2 -0.14 -0.06 0.01 -0.04 2.15 1.92 1xpvA12 MET 55 HB3 -0.10 0.04 -0.10 -0.04 2.03 1.82 1xpvA12 MET 55 HG2 -0.20 -0.00 0.00 -0.04 2.63 2.38 1xpvA12 MET 55 HG3 -0.19 0.07 0.03 -0.04 2.56 2.43 1xpvA12 MET 55 HE3 -0.28 -0.00 -0.02 -0.04 2.10 1.76 1xpvA12 GLY 56 H -0.00 0.04 -0.36 -0.55 8.43 7.56 1xpvA12 GLY 56 HA2 0.04 0.04 0.21 -0.51 4.01 3.78 1xpvA12 GLY 56 HA3 0.02 0.18 0.83 -0.51 4.01 4.53 1xpvA12 ARG 57 H 0.08 0.11 0.19 -0.55 8.46 8.29 1xpvA12 ARG 57 HA 0.15 0.18 0.79 -0.75 4.34 4.71 1xpvA12 ARG 57 HB2 0.04 -0.01 -0.08 -0.04 1.90 1.81 1xpvA12 ARG 57 HB3 0.23 0.05 0.08 -0.04 1.80 2.12 1xpvA12 ARG 57 HG2 0.04 0.31 -0.51 -0.04 1.67 1.47 1xpvA12 ARG 57 HG3 -0.03 -0.10 -0.49 -0.04 1.67 1.00 1xpvA12 ARG 57 HD2 -0.05 0.03 -0.13 -0.04 3.22 3.04 1xpvA12 ARG 57 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.11 1xpvA12 GLU 58 H 0.30 0.21 0.21 -0.55 8.60 8.79 1xpvA12 GLU 58 HA 0.46 0.31 1.14 -0.75 4.29 5.45 1xpvA12 GLU 58 HB2 0.14 -0.06 -0.02 -0.04 2.09 2.10 1xpvA12 GLU 58 HB3 0.09 0.05 0.07 -0.04 1.99 2.16 1xpvA12 GLU 58 HG2 0.22 0.05 -0.03 -0.04 2.34 2.54 1xpvA12 GLU 58 HG3 0.18 -0.09 -0.37 -0.04 2.34 2.03 1xpvA12 LEU 59 H -0.30 0.54 0.34 -0.55 8.37 8.41 1xpvA12 LEU 59 HA -0.39 0.14 0.94 -0.75 4.35 4.29 1xpvA12 LEU 59 HB2 -3.22 0.03 -0.14 -0.04 1.64 -1.73 1xpvA12 LEU 59 HB3 -1.16 -0.04 0.03 -0.04 1.64 0.43 1xpvA12 LEU 59 HG -0.10 0.18 -0.10 -0.04 1.64 1.58 1xpvA12 LEU 59 HD13 -0.26 -0.03 0.07 -0.04 0.93 0.68 1xpvA12 LEU 59 HD23 -0.39 -0.00 -0.04 -0.04 0.89 0.41 1xpvA12 ASP 60 H -0.13 0.12 0.10 -0.55 8.40 7.93 1xpvA12 ASP 60 HA -0.06 0.02 0.40 -0.75 4.63 4.24 1xpvA12 ASP 60 HB2 -0.10 -0.03 0.14 -0.04 2.71 2.68 1xpvA12 ASP 60 HB3 -0.20 0.16 -0.09 -0.04 2.70 2.52 1xpvA12 TRP 61 H 0.04 0.05 0.17 -0.55 7.97 7.68 1xpvA12 TRP 61 HA -0.50 0.31 0.47 -0.75 4.62 4.14 1xpvA12 TRP 61 HB2 -0.19 0.14 -0.00 -0.04 3.23 3.13 1xpvA12 TRP 61 HB3 -0.19 -0.11 0.14 -0.04 3.23 3.03 1xpvA12 TRP 61 HD1 -0.12 -0.02 -0.00 -0.04 7.22 7.04 1xpvA12 TRP 61 HE1 -0.09 -0.06 -0.01 -0.04 10.20 10.00 1xpvA12 TRP 61 HE3 -0.50 0.17 0.17 -0.04 7.59 7.38 1xpvA12 TRP 61 HZ2 -0.05 -0.08 0.01 -0.04 7.44 7.27 1xpvA12 TRP 61 HZ3 0.11 -0.10 -0.03 -0.04 7.13 7.07 1xpvA12 TRP 61 HH2 0.02 -0.14 0.01 -0.04 7.19 7.04 1xpvA12 PRO 62 HA -1.62 0.06 0.56 -0.51 4.44 2.93 1xpvA12 PRO 62 HB2 -0.45 0.01 0.06 -0.04 2.28 1.86 1xpvA12 PRO 62 HB3 -0.78 -0.00 0.07 -0.04 2.02 1.27 1xpvA12 PRO 62 HG2 -0.28 0.01 0.06 -0.04 2.03 1.78 1xpvA12 PRO 62 HG3 -0.31 0.02 0.05 -0.04 2.03 1.74 1xpvA12 PRO 62 HD2 -0.28 -0.08 -0.17 -0.04 3.68 3.11 1xpvA12 PRO 62 HD3 -0.20 0.08 0.11 -0.04 3.65 3.59 1xpvA12 PHE 63 H -0.80 0.25 0.28 -0.55 8.34 7.53 1xpvA12 PHE 63 HA -0.19 0.12 0.73 -0.75 4.62 4.52 1xpvA12 PHE 63 HB2 -0.14 -0.17 0.08 -0.04 3.15 2.88 1xpvA12 PHE 63 HB3 -0.20 0.08 -0.11 -0.04 3.06 2.79 1xpvA12 PHE 63 HD2 -0.24 -0.12 -0.17 -0.04 7.28 6.71 1xpvA12 PHE 63 HE2 0.02 -0.13 -0.04 -0.04 7.38 7.19 1xpvA12 PHE 63 HZ 0.27 -0.14 0.04 -0.04 7.32 7.45 1xpvA12 ASP 64 H 0.08 0.07 0.12 -0.55 8.40 8.11 1xpvA12 ASP 64 HA 0.04 0.33 1.00 -0.75 4.63 5.24 1xpvA12 ASP 64 HB2 0.01 -0.24 0.08 -0.04 2.71 2.52 1xpvA12 ASP 64 HB3 0.00 -0.03 0.23 -0.04 2.70 2.86 1xpvA12 ALA 65 H -0.00 0.19 0.21 -0.55 8.40 8.25 1xpvA12 ALA 65 HA -0.04 0.25 0.64 -0.75 4.34 4.43 1xpvA12 ALA 65 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1xpvA12 PRO 66 HA 0.01 0.20 0.55 -0.51 4.44 4.69 1xpvA12 PRO 66 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 1xpvA12 PRO 66 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 1xpvA12 PRO 66 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1xpvA12 PRO 66 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1xpvA12 PRO 66 HD2 0.00 -0.08 0.21 -0.04 3.68 3.77 1xpvA12 PRO 66 HD3 0.00 0.17 0.24 -0.04 3.65 4.03 1xpvA12 ARG 67 H 0.01 0.01 -0.42 -0.55 8.46 7.50 1xpvA12 ARG 67 HA 0.05 0.20 0.56 -0.75 4.34 4.39 1xpvA12 ARG 67 HB2 0.02 -0.06 0.07 -0.04 1.90 1.88 1xpvA12 ARG 67 HB3 0.04 -0.06 -0.01 -0.04 1.80 1.73 1xpvA12 ARG 67 HG2 0.04 0.07 0.04 -0.04 1.67 1.77 1xpvA12 ARG 67 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1xpvA12 ARG 67 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1xpvA12 ARG 67 HD3 -0.00 0.07 0.01 -0.04 3.22 3.26 1xpvA12 LEU 68 H -0.03 0.21 -0.38 -0.55 8.37 7.62 1xpvA12 LEU 68 HA -0.03 0.12 0.54 -0.75 4.35 4.23 1xpvA12 LEU 68 HB2 -0.44 0.09 0.12 -0.04 1.64 1.37 1xpvA12 LEU 68 HB3 -0.17 0.09 0.14 -0.04 1.64 1.65 1xpvA12 LEU 68 HG -0.15 -0.04 -0.02 -0.04 1.64 1.38 1xpvA12 LEU 68 HD13 -1.40 0.00 -0.06 -0.04 0.93 -0.57 1xpvA12 LEU 68 HD23 -0.18 0.00 -0.23 -0.04 0.89 0.44 1xpvA12 ARG 69 H 0.02 0.43 -0.08 -0.55 8.46 8.27 1xpvA12 ARG 69 HA 0.06 0.14 0.46 -0.75 4.34 4.24 1xpvA12 ARG 69 HB2 0.01 0.16 0.25 -0.04 1.90 2.29 1xpvA12 ARG 69 HB3 0.02 -0.06 0.10 -0.04 1.80 1.83 1xpvA12 ARG 69 HG2 0.02 -0.01 0.11 -0.04 1.67 1.75 1xpvA12 ARG 69 HG3 0.02 0.24 0.12 -0.04 1.67 2.01 1xpvA12 ARG 69 HD2 0.02 -0.06 -0.17 -0.04 3.22 2.96 1xpvA12 ARG 69 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1xpvA12 ALA 70 H 0.06 0.35 -0.27 -0.55 8.40 8.00 1xpvA12 ALA 70 HA 0.03 0.03 0.35 -0.75 4.34 4.01 1xpvA12 ALA 70 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1xpvA12 TRP 71 H 0.25 0.16 -0.80 -0.55 7.97 7.03 1xpvA12 TRP 71 HA -0.00 0.04 0.42 -0.75 4.62 4.32 1xpvA12 TRP 71 HB2 0.00 0.01 0.09 -0.04 3.23 3.29 1xpvA12 TRP 71 HB3 -0.03 0.15 0.11 -0.04 3.23 3.43 1xpvA12 TRP 71 HD1 0.02 -0.03 -0.00 -0.04 7.22 7.16 1xpvA12 TRP 71 HE1 0.03 0.07 -0.29 -0.04 10.20 9.97 1xpvA12 TRP 71 HE3 -0.06 0.20 -0.14 -0.04 7.59 7.55 1xpvA12 TRP 71 HZ2 0.02 0.05 -0.37 -0.04 7.44 7.10 1xpvA12 TRP 71 HZ3 -0.07 -0.02 -0.17 -0.04 7.13 6.83 1xpvA12 TRP 71 HH2 -0.02 -0.05 -0.56 -0.04 7.19 6.52 1xpvA12 LEU 72 H 0.14 0.28 -0.30 -0.55 8.37 7.94 1xpvA12 LEU 72 HA -0.44 0.03 0.45 -0.75 4.35 3.63 1xpvA12 LEU 72 HB2 0.03 0.12 0.24 -0.04 1.64 1.99 1xpvA12 LEU 72 HB3 -0.04 0.01 0.02 -0.04 1.64 1.59 1xpvA12 LEU 72 HG 0.39 0.08 0.01 -0.04 1.64 2.08 1xpvA12 LEU 72 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 1xpvA12 LEU 72 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.86 1xpvA12 ASP 73 H -0.03 0.65 0.01 -0.55 8.40 8.48 1xpvA12 ASP 73 HA -0.06 0.04 0.23 -0.75 4.63 4.09 1xpvA12 ASP 73 HB2 -0.01 0.03 0.09 -0.04 2.71 2.77 1xpvA12 ASP 73 HB3 -0.03 -0.02 -0.12 -0.04 2.70 2.49 1xpvA12 ALA 74 H -0.13 0.25 -0.74 -0.55 8.40 7.24 1xpvA12 ALA 74 HA -0.08 -0.07 0.30 -0.75 4.34 3.73 1xpvA12 ALA 74 HB3 -0.16 0.01 0.07 -0.04 1.41 1.28 1xpvA12 ALA 75 H -0.25 0.63 -0.73 -0.55 8.40 7.50 1xpvA12 ALA 75 HA -0.17 0.12 0.94 -0.75 4.34 4.48 1xpvA12 ALA 75 HB3 -0.32 -0.03 0.05 -0.04 1.41 1.07 1xpvA12 PRO 76 HA -0.03 0.13 0.54 -0.51 4.44 4.56 1xpvA12 PRO 76 HB2 -0.02 -0.07 0.02 -0.04 2.28 2.17 1xpvA12 PRO 76 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1xpvA12 PRO 76 HG2 -0.06 -0.05 0.02 -0.04 2.03 1.89 1xpvA12 PRO 76 HG3 -0.05 0.03 0.04 -0.04 2.03 2.00 1xpvA12 PRO 76 HD2 -0.12 0.01 0.18 -0.04 3.68 3.72 1xpvA12 PRO 76 HD3 -0.10 0.34 -0.13 -0.04 3.65 3.72 1xpvA12 HIS 77 H 0.05 0.24 0.17 -0.55 8.41 8.33 1xpvA12 HIS 77 HA -0.03 0.00 0.37 -0.75 4.63 4.22 1xpvA12 HIS 77 HB2 -0.05 0.23 -0.48 -0.04 3.26 2.93 1xpvA12 HIS 77 HB3 -0.02 -0.05 -0.09 -0.04 3.20 3.00 1xpvA12 HIS 77 HD2 -0.02 -0.14 0.12 -0.04 6.97 6.89 1xpvA12 HIS 77 HE1 -0.03 0.05 0.02 -0.04 7.75 7.75 1xpvA12 ALA 78 H 0.12 0.19 0.05 -0.55 8.40 8.22 1xpvA12 ALA 78 HA -0.00 0.28 0.80 -0.75 4.34 4.66 1xpvA12 ALA 78 HB3 0.01 0.01 0.03 -0.04 1.41 1.43