============================================================================= 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 2.910 3.774 6.590 -99.200 -91.000 HIS 12 0.900 -15.696 -4.965 6.078 -99.200 -91.000 PHE 29 1.000 0.643 -5.868 0.170 -99.200 -91.000 PHE 30 1.000 8.593 -6.586 2.796 -99.200 -91.000 PHE 33 1.000 1.053 -4.888 12.300 -99.200 -91.000 TYR 44 0.840 0.865 7.584 7.680 -99.200 -91.000 TRP 61 1.040 -9.786 5.276 2.155 -99.200 -91.000 TRP6 61 1.020 -9.898 3.086 1.314 -99.200 -91.000 PHE 63 1.000 -6.196 3.294 -2.584 -99.200 -91.000 TRP 71 1.040 0.912 7.165 -6.099 -99.200 -91.000 TRP6 71 1.020 1.525 5.444 -4.625 -99.200 -91.000 HIS 77 0.900 12.579 10.600 -10.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA14 MET 1 HA 0.06 -0.02 0.17 -0.75 4.52 3.98 1xpvA14 MET 1 HB2 0.05 -0.01 0.10 -0.04 2.15 2.25 1xpvA14 MET 1 HB3 0.04 -0.03 0.07 -0.04 2.03 2.07 1xpvA14 MET 1 HG2 0.08 -0.03 0.02 -0.04 2.63 2.66 1xpvA14 MET 1 HG3 0.16 0.01 -0.01 -0.04 2.56 2.68 1xpvA14 MET 1 HE3 0.05 -0.01 0.00 -0.04 2.10 2.10 1xpvA14 ALA 2 H 0.17 0.29 0.16 -0.55 8.40 8.47 1xpvA14 ALA 2 HA 0.07 0.08 0.50 -0.75 4.34 4.24 1xpvA14 ALA 2 HB3 0.10 0.03 -0.06 -0.04 1.41 1.44 1xpvA14 LEU 3 H 0.08 0.15 0.20 -0.55 8.37 8.26 1xpvA14 LEU 3 HA 0.06 0.15 0.63 -0.75 4.35 4.44 1xpvA14 LEU 3 HB2 0.11 -0.03 0.08 -0.04 1.64 1.76 1xpvA14 LEU 3 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 1xpvA14 LEU 3 HG 0.04 -0.03 0.00 -0.04 1.64 1.61 1xpvA14 LEU 3 HD13 0.08 0.02 -0.07 -0.04 0.93 0.91 1xpvA14 LEU 3 HD23 0.08 0.05 0.00 -0.04 0.89 0.98 1xpvA14 THR 4 H -0.02 0.48 0.21 -0.55 8.28 8.41 1xpvA14 THR 4 HA -0.06 0.24 0.69 -0.75 4.39 4.51 1xpvA14 THR 4 HB -0.16 -0.01 -0.00 -0.04 4.32 4.11 1xpvA14 THR 4 HG23 -0.32 -0.02 -0.16 -0.04 1.22 0.68 1xpvA14 LEU 5 H -0.23 0.35 0.13 -0.55 8.37 8.07 1xpvA14 LEU 5 HA -0.24 0.29 1.08 -0.75 4.35 4.73 1xpvA14 LEU 5 HB2 -0.31 -0.00 -0.06 -0.04 1.64 1.22 1xpvA14 LEU 5 HB3 -0.46 -0.05 0.06 -0.04 1.64 1.15 1xpvA14 LEU 5 HG -0.14 0.08 -0.40 -0.04 1.64 1.14 1xpvA14 LEU 5 HD13 -0.03 0.00 -0.22 -0.04 0.93 0.64 1xpvA14 LEU 5 HD23 -0.24 -0.03 -0.14 -0.04 0.89 0.45 1xpvA14 TYR 6 H -0.31 0.46 0.26 -0.55 8.29 8.15 1xpvA14 TYR 6 HA -0.13 0.13 0.60 -0.75 4.56 4.40 1xpvA14 TYR 6 HB2 -0.38 0.17 0.40 -0.04 3.06 3.20 1xpvA14 TYR 6 HB3 -0.27 -0.13 0.11 -0.04 2.98 2.65 1xpvA14 TYR 6 HD2 -0.24 0.05 0.02 -0.04 7.15 6.95 1xpvA14 TYR 6 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.85 1xpvA14 GLN 7 H 0.01 0.65 0.45 -0.55 8.47 9.03 1xpvA14 GLN 7 HA -0.01 0.06 0.41 -0.75 4.36 4.06 1xpvA14 GLN 7 HB2 -0.01 -0.10 -0.06 -0.04 2.15 1.94 1xpvA14 GLN 7 HB3 -0.05 0.19 -0.26 -0.04 2.02 1.85 1xpvA14 GLN 7 HG2 -0.06 0.11 -0.16 -0.04 2.40 2.25 1xpvA14 GLN 7 HG3 -0.08 -0.02 -0.03 -0.04 2.39 2.22 1xpvA14 GLN 7 HE21 0.01 0.06 -0.12 -0.04 6.97 6.88 1xpvA14 GLN 7 HE22 0.09 -0.05 -0.15 -0.04 7.69 7.54 1xpvA14 ARG 8 H 0.03 0.28 0.07 -0.55 8.46 8.29 1xpvA14 ARG 8 HA 0.31 0.12 0.96 -0.75 4.34 4.97 1xpvA14 ARG 8 HB2 0.12 -0.14 -0.02 -0.04 1.90 1.82 1xpvA14 ARG 8 HB3 0.04 0.06 0.11 -0.04 1.80 1.98 1xpvA14 ARG 8 HG2 0.04 0.03 -0.15 -0.04 1.67 1.54 1xpvA14 ARG 8 HG3 0.04 -0.07 -0.00 -0.04 1.67 1.59 1xpvA14 ARG 8 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 1xpvA14 ARG 8 HD3 0.01 0.06 -0.13 -0.04 3.22 3.11 1xpvA14 ASP 9 H 0.16 0.11 0.02 -0.55 8.40 8.14 1xpvA14 ASP 9 HA 0.04 -0.02 0.38 -0.75 4.63 4.28 1xpvA14 ASP 9 HB2 0.00 0.03 -0.44 -0.04 2.71 2.26 1xpvA14 ASP 9 HB3 -0.01 0.11 -0.01 -0.04 2.70 2.75 1xpvA14 ASP 10 H 0.04 0.09 0.08 -0.55 8.40 8.06 1xpvA14 ASP 10 HA 0.03 -0.01 0.29 -0.75 4.63 4.19 1xpvA14 ASP 10 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 1xpvA14 ASP 10 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 1xpvA14 CYS 11 H -0.00 0.09 0.24 -0.55 8.50 8.28 1xpvA14 CYS 11 HA -0.06 0.26 0.96 -0.75 4.58 4.99 1xpvA14 CYS 11 HB2 -0.05 0.31 0.08 -0.04 2.97 3.27 1xpvA14 CYS 11 HB3 -0.08 -0.27 0.04 -0.04 2.97 2.62 1xpvA14 HIS 12 H 0.01 0.23 0.20 -0.55 8.41 8.29 1xpvA14 HIS 12 HA -0.01 0.15 0.56 -0.75 4.63 4.58 1xpvA14 HIS 12 HB2 -0.02 0.01 0.22 -0.04 3.26 3.43 1xpvA14 HIS 12 HB3 0.00 0.07 0.03 -0.04 3.20 3.26 1xpvA14 HIS 12 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 1xpvA14 HIS 12 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1xpvA14 LEU 13 H -0.03 0.15 0.10 -0.55 8.37 8.04 1xpvA14 LEU 13 HA -0.17 0.10 0.36 -0.75 4.35 3.89 1xpvA14 LEU 13 HB2 -0.22 -0.01 0.17 -0.04 1.64 1.53 1xpvA14 LEU 13 HB3 -0.47 0.04 0.04 -0.04 1.64 1.20 1xpvA14 LEU 13 HG -1.96 0.04 0.05 -0.04 1.64 -0.28 1xpvA14 LEU 13 HD13 0.11 0.00 0.05 -0.04 0.93 1.04 1xpvA14 LEU 13 HD23 -0.81 0.02 0.03 -0.04 0.89 0.09 1xpvA14 CYS 14 H -0.15 -0.03 -0.60 -0.55 8.50 7.17 1xpvA14 CYS 14 HA -0.20 0.17 0.46 -0.75 4.58 4.26 1xpvA14 CYS 14 HB2 -0.12 0.01 0.02 -0.04 2.97 2.84 1xpvA14 CYS 14 HB3 -0.04 -0.03 0.04 -0.04 2.97 2.90 1xpvA14 ASP 15 H 0.03 0.41 -0.05 -0.55 8.40 8.24 1xpvA14 ASP 15 HA 0.07 -0.01 0.37 -0.75 4.63 4.31 1xpvA14 ASP 15 HB2 0.15 0.10 0.39 -0.04 2.71 3.30 1xpvA14 ASP 15 HB3 0.11 -0.00 0.07 -0.04 2.70 2.83 1xpvA14 GLN 16 H 0.11 0.74 -0.13 -0.55 8.47 8.65 1xpvA14 GLN 16 HA 0.14 -0.00 0.38 -0.75 4.36 4.13 1xpvA14 GLN 16 HB2 0.34 0.09 0.08 -0.04 2.15 2.62 1xpvA14 GLN 16 HB3 0.45 0.02 -0.03 -0.04 2.02 2.42 1xpvA14 GLN 16 HG2 0.08 -0.03 0.03 -0.04 2.40 2.44 1xpvA14 GLN 16 HG3 0.08 -0.03 -0.03 -0.04 2.39 2.36 1xpvA14 GLN 16 HE21 0.09 -0.04 -0.03 -0.04 6.97 6.95 1xpvA14 GLN 16 HE22 0.08 0.01 -0.00 -0.04 7.69 7.73 1xpvA14 ALA 17 H 0.24 0.30 -0.41 -0.55 8.40 7.99 1xpvA14 ALA 17 HA 0.74 0.05 0.46 -0.75 4.34 4.83 1xpvA14 ALA 17 HB3 0.40 0.02 0.12 -0.04 1.41 1.91 1xpvA14 VAL 18 H 0.11 0.61 -0.07 -0.55 8.24 8.34 1xpvA14 VAL 18 HA 0.01 0.01 0.37 -0.75 4.13 3.78 1xpvA14 VAL 18 HB 0.08 0.17 0.15 -0.04 2.12 2.48 1xpvA14 VAL 18 HG13 0.16 -0.03 -0.01 -0.04 0.97 1.05 1xpvA14 VAL 18 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 1xpvA14 GLU 19 H 0.11 0.42 -0.36 -0.55 8.60 8.22 1xpvA14 GLU 19 HA 0.05 0.00 0.39 -0.75 4.29 3.98 1xpvA14 GLU 19 HB2 0.09 0.08 0.19 -0.04 2.09 2.40 1xpvA14 GLU 19 HB3 0.07 0.03 0.05 -0.04 1.99 2.10 1xpvA14 GLU 19 HG2 0.04 -0.03 0.05 -0.04 2.34 2.37 1xpvA14 GLU 19 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 1xpvA14 ALA 20 H 0.08 0.51 -0.10 -0.55 8.40 8.34 1xpvA14 ALA 20 HA -0.02 -0.06 0.31 -0.75 4.34 3.81 1xpvA14 ALA 20 HB3 -0.15 0.06 -0.01 -0.04 1.41 1.27 1xpvA14 LEU 21 H -0.05 0.43 -0.38 -0.55 8.37 7.83 1xpvA14 LEU 21 HA -0.07 0.02 0.35 -0.75 4.35 3.90 1xpvA14 LEU 21 HB2 -0.02 0.12 0.18 -0.04 1.64 1.87 1xpvA14 LEU 21 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.69 1xpvA14 LEU 21 HG -0.14 -0.01 -0.04 -0.04 1.64 1.41 1xpvA14 LEU 21 HD13 -0.33 -0.00 -0.11 -0.04 0.93 0.45 1xpvA14 LEU 21 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1xpvA14 ALA 22 H 0.05 0.61 0.01 -0.55 8.40 8.52 1xpvA14 ALA 22 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1xpvA14 ALA 22 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 1xpvA14 GLN 23 H 0.01 0.83 -0.06 -0.55 8.47 8.70 1xpvA14 GLN 23 HA 0.00 0.01 0.39 -0.75 4.36 4.01 1xpvA14 GLN 23 HB2 -0.01 0.05 0.16 -0.04 2.15 2.31 1xpvA14 GLN 23 HB3 -0.00 -0.11 0.03 -0.04 2.02 1.89 1xpvA14 GLN 23 HG2 0.01 -0.02 0.03 -0.04 2.40 2.37 1xpvA14 GLN 23 HG3 0.01 0.03 -0.08 -0.04 2.39 2.31 1xpvA14 GLN 23 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1xpvA14 GLN 23 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1xpvA14 ALA 24 H -0.02 0.75 -0.14 -0.55 8.40 8.45 1xpvA14 ALA 24 HA -0.01 -0.03 0.49 -0.75 4.34 4.04 1xpvA14 ALA 24 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 1xpvA14 ARG 25 H 0.01 0.27 -0.78 -0.55 8.46 7.41 1xpvA14 ARG 25 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1xpvA14 ARG 25 HB2 0.00 0.09 -0.36 -0.04 1.90 1.59 1xpvA14 ARG 25 HB3 -0.00 -0.06 0.23 -0.04 1.80 1.93 1xpvA14 ARG 25 HG2 0.00 0.16 0.08 -0.04 1.67 1.87 1xpvA14 ARG 25 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1xpvA14 ARG 25 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 1xpvA14 ARG 25 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1xpvA14 ALA 26 H 0.03 0.42 -0.14 -0.55 8.40 8.16 1xpvA14 ALA 26 HA 0.02 0.08 0.31 -0.75 4.34 4.00 1xpvA14 ALA 26 HB3 0.07 -0.03 -0.02 -0.04 1.41 1.38 1xpvA14 GLY 27 H 0.06 0.12 -0.09 -0.55 8.43 7.98 1xpvA14 GLY 27 HA2 -0.03 0.01 0.17 -0.51 4.01 3.65 1xpvA14 GLY 27 HA3 -0.02 0.19 0.84 -0.51 4.01 4.50 1xpvA14 ALA 28 H -0.09 0.17 0.14 -0.55 8.40 8.07 1xpvA14 ALA 28 HA -0.45 0.13 0.77 -0.75 4.34 4.04 1xpvA14 ALA 28 HB3 -0.25 0.02 0.06 -0.04 1.41 1.20 1xpvA14 PHE 29 H -0.82 0.25 0.19 -0.55 8.34 7.41 1xpvA14 PHE 29 HA -0.31 0.11 0.54 -0.75 4.62 4.20 1xpvA14 PHE 29 HB2 -0.08 -0.00 -0.11 -0.04 3.15 2.92 1xpvA14 PHE 29 HB3 -0.09 0.09 -0.25 -0.04 3.06 2.77 1xpvA14 PHE 29 HD2 -0.08 0.04 -0.54 -0.04 7.28 6.67 1xpvA14 PHE 29 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.17 1xpvA14 PHE 29 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.17 1xpvA14 PHE 30 H 0.22 0.43 0.05 -0.55 8.34 8.50 1xpvA14 PHE 30 HA 0.07 0.14 0.98 -0.75 4.62 5.05 1xpvA14 PHE 30 HB2 0.01 0.15 0.08 -0.04 3.15 3.35 1xpvA14 PHE 30 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.03 1xpvA14 PHE 30 HD2 0.01 0.05 -0.04 -0.04 7.28 7.25 1xpvA14 PHE 30 HE2 -0.00 0.04 -0.15 -0.04 7.38 7.22 1xpvA14 PHE 30 HZ -0.01 0.01 -0.10 -0.04 7.32 7.18 1xpvA14 SER 31 H 0.13 0.14 0.15 -0.55 8.46 8.33 1xpvA14 SER 31 HA -0.07 0.21 0.79 -0.75 4.49 4.67 1xpvA14 SER 31 HB2 0.03 -0.02 0.06 -0.04 3.95 3.98 1xpvA14 SER 31 HB3 -0.26 -0.03 -0.03 -0.04 3.93 3.56 1xpvA14 VAL 32 H -0.22 0.38 0.13 -0.55 8.24 7.97 1xpvA14 VAL 32 HA -0.25 0.14 0.86 -0.75 4.13 4.12 1xpvA14 VAL 32 HB -0.11 -0.02 -0.07 -0.04 2.12 1.88 1xpvA14 VAL 32 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.96 1xpvA14 VAL 32 HG23 -0.05 0.02 -0.34 -0.04 0.95 0.54 1xpvA14 PHE 33 H -0.07 0.18 0.15 -0.55 8.34 8.04 1xpvA14 PHE 33 HA 0.06 0.39 0.91 -0.75 4.62 5.22 1xpvA14 PHE 33 HB2 0.05 0.07 0.19 -0.04 3.15 3.41 1xpvA14 PHE 33 HB3 0.03 -0.12 0.13 -0.04 3.06 3.06 1xpvA14 PHE 33 HD2 0.03 0.05 0.12 -0.04 7.28 7.44 1xpvA14 PHE 33 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.33 1xpvA14 PHE 33 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 1xpvA14 ILE 34 H 0.15 0.18 0.09 -0.55 8.25 8.13 1xpvA14 ILE 34 HA 0.11 0.13 0.44 -0.75 4.18 4.10 1xpvA14 ILE 34 HB 0.08 -0.01 -0.12 -0.04 1.89 1.79 1xpvA14 ILE 34 HG12 0.04 0.00 -0.08 -0.04 1.49 1.42 1xpvA14 ILE 34 HG13 0.07 -0.03 -0.27 -0.04 1.21 0.94 1xpvA14 ILE 34 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.84 1xpvA14 ILE 34 HD13 0.05 0.01 -0.09 -0.04 0.88 0.81 1xpvA14 ASP 35 H 0.15 -0.04 -0.31 -0.55 8.40 7.65 1xpvA14 ASP 35 HA 0.04 0.06 0.26 -0.75 4.63 4.24 1xpvA14 ASP 35 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 1xpvA14 ASP 35 HB3 0.05 -0.03 0.06 -0.04 2.70 2.73 1xpvA14 ASP 36 H 0.02 0.13 0.04 -0.55 8.40 8.04 1xpvA14 ASP 36 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1xpvA14 ASP 36 HB2 0.03 -0.03 -0.41 -0.04 2.71 2.26 1xpvA14 ASP 36 HB3 0.05 0.11 0.30 -0.04 2.70 3.11 1xpvA14 ASP 37 H 0.06 0.66 -0.69 -0.55 8.40 7.87 1xpvA14 ASP 37 HA 0.03 0.06 0.48 -0.75 4.63 4.44 1xpvA14 ASP 37 HB2 0.06 0.17 0.19 -0.04 2.71 3.08 1xpvA14 ASP 37 HB3 0.03 -0.19 0.13 -0.04 2.70 2.63 1xpvA14 ALA 38 H 0.01 0.49 0.33 -0.55 8.40 8.68 1xpvA14 ALA 38 HA 0.01 0.05 0.31 -0.75 4.34 3.95 1xpvA14 ALA 38 HB3 -0.00 0.05 0.10 -0.04 1.41 1.53 1xpvA14 ALA 39 H -0.00 0.11 -0.22 -0.55 8.40 7.74 1xpvA14 ALA 39 HA -0.03 0.10 0.36 -0.75 4.34 4.01 1xpvA14 ALA 39 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 1xpvA14 LEU 40 H -0.01 0.14 -0.25 -0.55 8.37 7.70 1xpvA14 LEU 40 HA -0.15 0.10 0.45 -0.75 4.35 4.00 1xpvA14 LEU 40 HB2 0.04 0.20 0.15 -0.04 1.64 1.99 1xpvA14 LEU 40 HB3 0.06 -0.01 0.05 -0.04 1.64 1.70 1xpvA14 LEU 40 HG 0.01 -0.12 0.01 -0.04 1.64 1.49 1xpvA14 LEU 40 HD13 0.09 0.02 -0.00 -0.04 0.93 1.00 1xpvA14 LEU 40 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1xpvA14 GLU 41 H 0.01 0.52 -0.20 -0.55 8.60 8.38 1xpvA14 GLU 41 HA 0.05 -0.08 0.42 -0.75 4.29 3.92 1xpvA14 GLU 41 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 1xpvA14 GLU 41 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.88 1xpvA14 GLU 41 HG2 0.04 0.11 -0.19 -0.04 2.34 2.25 1xpvA14 GLU 41 HG3 0.02 -0.08 -0.36 -0.04 2.34 1.88 1xpvA14 SER 42 H -0.02 0.86 -0.00 -0.55 8.46 8.75 1xpvA14 SER 42 HA -0.02 0.03 0.36 -0.75 4.49 4.11 1xpvA14 SER 42 HB2 -0.03 0.09 0.09 -0.04 3.95 4.07 1xpvA14 SER 42 HB3 -0.04 0.03 -0.08 -0.04 3.93 3.80 1xpvA14 ALA 43 H -0.11 0.27 -0.44 -0.55 8.40 7.58 1xpvA14 ALA 43 HA -0.16 0.04 0.46 -0.75 4.34 3.92 1xpvA14 ALA 43 HB3 -0.39 -0.03 0.08 -0.04 1.41 1.03 1xpvA14 TYR 44 H -0.07 0.54 -0.21 -0.55 8.29 8.01 1xpvA14 TYR 44 HA -0.05 0.16 0.76 -0.75 4.56 4.68 1xpvA14 TYR 44 HB2 -0.10 0.06 0.12 -0.04 3.06 3.10 1xpvA14 TYR 44 HB3 -0.07 -0.08 -0.52 -0.04 2.98 2.27 1xpvA14 TYR 44 HD2 -0.19 -0.02 -0.03 -0.04 7.15 6.87 1xpvA14 TYR 44 HE2 -0.55 -0.04 -0.05 -0.04 6.85 6.17 1xpvA14 GLY 45 H 0.12 0.09 0.12 -0.55 8.43 8.21 1xpvA14 GLY 45 HA2 0.03 -0.09 0.40 -0.51 4.01 3.84 1xpvA14 GLY 45 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 1xpvA14 LEU 46 H 0.03 0.47 0.44 -0.55 8.37 8.76 1xpvA14 LEU 46 HA -0.02 0.07 0.64 -0.75 4.35 4.30 1xpvA14 LEU 46 HB2 0.01 0.09 0.18 -0.04 1.64 1.89 1xpvA14 LEU 46 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 1xpvA14 LEU 46 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1xpvA14 LEU 46 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 1xpvA14 LEU 46 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 1xpvA14 ARG 47 H 0.07 0.60 -0.23 -0.55 8.46 8.34 1xpvA14 ARG 47 HA 0.02 0.14 0.56 -0.75 4.34 4.31 1xpvA14 ARG 47 HB2 0.22 0.07 0.10 -0.04 1.90 2.26 1xpvA14 ARG 47 HB3 0.14 0.00 0.09 -0.04 1.80 1.99 1xpvA14 ARG 47 HG2 0.08 -0.03 0.02 -0.04 1.67 1.70 1xpvA14 ARG 47 HG3 0.06 -0.08 -0.11 -0.04 1.67 1.50 1xpvA14 ARG 47 HD2 0.05 -0.02 0.07 -0.04 3.22 3.27 1xpvA14 ARG 47 HD3 0.09 0.15 0.12 -0.04 3.22 3.54 1xpvA14 VAL 48 H -0.05 0.26 -1.09 -0.55 8.24 6.81 1xpvA14 VAL 48 HA -0.12 -0.04 0.17 -0.75 4.13 3.38 1xpvA14 VAL 48 HB -0.08 0.10 -0.00 -0.04 2.12 2.09 1xpvA14 VAL 48 HG13 -0.07 -0.02 -0.22 -0.04 0.97 0.61 1xpvA14 VAL 48 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.87 1xpvA14 PRO 49 HA -0.09 0.32 0.52 -0.51 4.44 4.68 1xpvA14 PRO 49 HB2 -0.25 0.04 0.14 -0.04 2.28 2.17 1xpvA14 PRO 49 HB3 -0.33 -0.08 0.00 -0.04 2.02 1.58 1xpvA14 PRO 49 HG2 -0.62 0.03 0.05 -0.04 2.03 1.44 1xpvA14 PRO 49 HG3 -0.59 -0.09 -0.01 -0.04 2.03 1.30 1xpvA14 PRO 49 HD2 -0.15 0.09 -0.18 -0.04 3.68 3.40 1xpvA14 PRO 49 HD3 -0.19 0.02 0.04 -0.04 3.65 3.48 1xpvA14 VAL 50 H -0.06 0.56 0.26 -0.55 8.24 8.44 1xpvA14 VAL 50 HA 0.07 0.19 0.96 -0.75 4.13 4.59 1xpvA14 VAL 50 HB -0.34 0.03 0.10 -0.04 2.12 1.87 1xpvA14 VAL 50 HG13 0.25 -0.02 -0.16 -0.04 0.97 0.99 1xpvA14 VAL 50 HG23 0.10 -0.04 -0.14 -0.04 0.95 0.83 1xpvA14 LEU 51 H 0.04 0.33 0.13 -0.55 8.37 8.32 1xpvA14 LEU 51 HA -0.02 0.10 0.78 -0.75 4.35 4.45 1xpvA14 LEU 51 HB2 0.02 0.03 0.01 -0.04 1.64 1.66 1xpvA14 LEU 51 HB3 -0.34 -0.04 0.09 -0.04 1.64 1.31 1xpvA14 LEU 51 HG 0.16 0.01 -0.14 -0.04 1.64 1.63 1xpvA14 LEU 51 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 1xpvA14 LEU 51 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.57 1xpvA14 ARG 52 H -0.02 0.68 0.46 -0.55 8.46 9.03 1xpvA14 ARG 52 HA 0.32 0.28 1.19 -0.75 4.34 5.38 1xpvA14 ARG 52 HB2 0.30 -0.06 0.01 -0.04 1.90 2.12 1xpvA14 ARG 52 HB3 -0.07 0.02 0.16 -0.04 1.80 1.87 1xpvA14 ARG 52 HG2 0.20 -0.00 0.19 -0.04 1.67 2.02 1xpvA14 ARG 52 HG3 0.29 -0.08 -0.01 -0.04 1.67 1.83 1xpvA14 ARG 52 HD2 0.05 -0.09 -0.12 -0.04 3.22 3.03 1xpvA14 ARG 52 HD3 0.09 0.23 -0.23 -0.04 3.22 3.27 1xpvA14 ASP 53 H 0.22 0.47 0.36 -0.55 8.40 8.91 1xpvA14 ASP 53 HA 0.07 0.19 0.98 -0.75 4.63 5.12 1xpvA14 ASP 53 HB2 -0.08 0.05 0.15 -0.04 2.71 2.79 1xpvA14 ASP 53 HB3 -0.10 -0.23 0.08 -0.04 2.70 2.42 1xpvA14 PRO 54 HA 0.04 0.14 0.50 -0.51 4.44 4.61 1xpvA14 PRO 54 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1xpvA14 PRO 54 HB3 0.04 0.11 0.10 -0.04 2.02 2.22 1xpvA14 PRO 54 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 1xpvA14 PRO 54 HG3 0.02 0.07 -0.12 -0.04 2.03 1.97 1xpvA14 PRO 54 HD2 -0.06 0.05 0.18 -0.04 3.68 3.81 1xpvA14 PRO 54 HD3 0.01 0.14 0.13 -0.04 3.65 3.89 1xpvA14 MET 55 H -0.04 0.06 -0.13 -0.55 8.47 7.80 1xpvA14 MET 55 HA -0.02 0.08 0.39 -0.75 4.52 4.23 1xpvA14 MET 55 HB2 -0.10 -0.10 0.01 -0.04 2.15 1.92 1xpvA14 MET 55 HB3 -0.05 0.12 -0.13 -0.04 2.03 1.92 1xpvA14 MET 55 HG2 -0.09 -0.06 -0.03 -0.04 2.63 2.41 1xpvA14 MET 55 HG3 -0.15 0.04 -0.17 -0.04 2.56 2.24 1xpvA14 MET 55 HE3 -0.22 0.01 -0.05 -0.04 2.10 1.79 1xpvA14 GLY 56 H 0.01 -0.14 -0.15 -0.55 8.43 7.61 1xpvA14 GLY 56 HA2 0.08 0.06 0.19 -0.51 4.01 3.82 1xpvA14 GLY 56 HA3 0.06 0.18 0.81 -0.51 4.01 4.55 1xpvA14 ARG 57 H 0.10 0.04 0.22 -0.55 8.46 8.27 1xpvA14 ARG 57 HA 0.19 0.22 0.90 -0.75 4.34 4.89 1xpvA14 ARG 57 HB2 -0.11 -0.05 -0.01 -0.04 1.90 1.69 1xpvA14 ARG 57 HB3 0.22 0.07 0.11 -0.04 1.80 2.17 1xpvA14 ARG 57 HG2 0.05 0.20 -0.62 -0.04 1.67 1.26 1xpvA14 ARG 57 HG3 -0.08 -0.11 -0.19 -0.04 1.67 1.24 1xpvA14 ARG 57 HD2 -0.04 0.36 0.07 -0.04 3.22 3.57 1xpvA14 ARG 57 HD3 -0.12 -0.01 -0.02 -0.04 3.22 3.02 1xpvA14 GLU 58 H 0.42 0.21 0.22 -0.55 8.60 8.90 1xpvA14 GLU 58 HA 0.49 0.42 1.12 -0.75 4.29 5.57 1xpvA14 GLU 58 HB2 0.20 -0.05 -0.01 -0.04 2.09 2.19 1xpvA14 GLU 58 HB3 0.17 0.01 0.03 -0.04 1.99 2.16 1xpvA14 GLU 58 HG2 0.31 0.11 -0.08 -0.04 2.34 2.64 1xpvA14 GLU 58 HG3 0.24 -0.05 -0.28 -0.04 2.34 2.21 1xpvA14 LEU 59 H -0.18 0.37 0.28 -0.55 8.37 8.29 1xpvA14 LEU 59 HA -0.53 0.13 0.87 -0.75 4.35 4.07 1xpvA14 LEU 59 HB2 -3.41 0.02 -0.20 -0.04 1.64 -1.98 1xpvA14 LEU 59 HB3 -0.84 -0.03 -0.00 -0.04 1.64 0.72 1xpvA14 LEU 59 HG -0.30 0.10 -0.01 -0.04 1.64 1.38 1xpvA14 LEU 59 HD13 -0.80 0.02 0.10 -0.04 0.93 0.21 1xpvA14 LEU 59 HD23 -0.48 -0.00 -0.03 -0.04 0.89 0.34 1xpvA14 ASP 60 H -0.20 0.11 0.11 -0.55 8.40 7.88 1xpvA14 ASP 60 HA -0.06 0.03 0.43 -0.75 4.63 4.28 1xpvA14 ASP 60 HB2 -0.13 -0.03 0.15 -0.04 2.71 2.67 1xpvA14 ASP 60 HB3 -0.24 0.20 -0.05 -0.04 2.70 2.57 1xpvA14 TRP 61 H 0.03 0.06 0.20 -0.55 7.97 7.71 1xpvA14 TRP 61 HA -0.46 0.16 0.42 -0.75 4.62 3.98 1xpvA14 TRP 61 HB2 -0.18 0.23 0.19 -0.04 3.23 3.43 1xpvA14 TRP 61 HB3 -0.19 -0.09 0.20 -0.04 3.23 3.11 1xpvA14 TRP 61 HD1 -0.13 -0.01 0.02 -0.04 7.22 7.07 1xpvA14 TRP 61 HE1 -0.09 -0.05 -0.01 -0.04 10.20 10.01 1xpvA14 TRP 61 HE3 -0.38 0.09 0.11 -0.04 7.59 7.37 1xpvA14 TRP 61 HZ2 -0.06 -0.07 0.01 -0.04 7.44 7.28 1xpvA14 TRP 61 HZ3 0.13 -0.10 0.01 -0.04 7.13 7.12 1xpvA14 TRP 61 HH2 0.01 -0.13 -0.02 -0.04 7.19 7.01 1xpvA14 PRO 62 HA -1.68 0.04 0.57 -0.51 4.44 2.85 1xpvA14 PRO 62 HB2 -0.47 0.02 0.02 -0.04 2.28 1.80 1xpvA14 PRO 62 HB3 -0.81 -0.00 0.07 -0.04 2.02 1.24 1xpvA14 PRO 62 HG2 -0.30 0.02 0.07 -0.04 2.03 1.78 1xpvA14 PRO 62 HG3 -0.32 0.02 0.06 -0.04 2.03 1.75 1xpvA14 PRO 62 HD2 -0.30 -0.06 -0.08 -0.04 3.68 3.20 1xpvA14 PRO 62 HD3 -0.22 0.08 0.15 -0.04 3.65 3.62 1xpvA14 PHE 63 H -0.62 0.23 0.27 -0.55 8.34 7.67 1xpvA14 PHE 63 HA -0.21 0.09 0.57 -0.75 4.62 4.33 1xpvA14 PHE 63 HB2 -0.15 -0.14 0.08 -0.04 3.15 2.89 1xpvA14 PHE 63 HB3 -0.23 0.10 -0.10 -0.04 3.06 2.80 1xpvA14 PHE 63 HD2 -0.27 -0.11 -0.14 -0.04 7.28 6.72 1xpvA14 PHE 63 HE2 -0.00 -0.15 -0.03 -0.04 7.38 7.15 1xpvA14 PHE 63 HZ 0.26 -0.16 0.04 -0.04 7.32 7.42 1xpvA14 ASP 64 H 0.06 0.10 0.13 -0.55 8.40 8.15 1xpvA14 ASP 64 HA 0.02 0.32 0.98 -0.75 4.63 5.19 1xpvA14 ASP 64 HB2 0.00 -0.24 0.07 -0.04 2.71 2.49 1xpvA14 ASP 64 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.86 1xpvA14 ALA 65 H -0.01 0.20 0.20 -0.55 8.40 8.24 1xpvA14 ALA 65 HA -0.05 0.23 0.60 -0.75 4.34 4.36 1xpvA14 ALA 65 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 1xpvA14 PRO 66 HA 0.01 0.20 0.55 -0.51 4.44 4.69 1xpvA14 PRO 66 HB2 0.01 0.07 -0.01 -0.04 2.28 2.32 1xpvA14 PRO 66 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 1xpvA14 PRO 66 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1xpvA14 PRO 66 HG3 0.00 0.11 0.08 -0.04 2.03 2.17 1xpvA14 PRO 66 HD2 -0.00 -0.09 0.19 -0.04 3.68 3.74 1xpvA14 PRO 66 HD3 -0.00 0.18 0.23 -0.04 3.65 4.01 1xpvA14 ARG 67 H 0.01 0.00 -0.43 -0.55 8.46 7.49 1xpvA14 ARG 67 HA 0.05 0.20 0.55 -0.75 4.34 4.39 1xpvA14 ARG 67 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1xpvA14 ARG 67 HB3 0.03 -0.09 -0.00 -0.04 1.80 1.70 1xpvA14 ARG 67 HG2 0.03 0.07 0.03 -0.04 1.67 1.76 1xpvA14 ARG 67 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 1xpvA14 ARG 67 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1xpvA14 ARG 67 HD3 -0.01 0.07 -0.00 -0.04 3.22 3.24 1xpvA14 LEU 68 H -0.02 0.25 -0.34 -0.55 8.37 7.71 1xpvA14 LEU 68 HA 0.03 0.12 0.55 -0.75 4.35 4.30 1xpvA14 LEU 68 HB2 -0.35 0.07 0.12 -0.04 1.64 1.44 1xpvA14 LEU 68 HB3 -0.14 0.07 0.15 -0.04 1.64 1.67 1xpvA14 LEU 68 HG -0.04 -0.03 -0.03 -0.04 1.64 1.51 1xpvA14 LEU 68 HD13 -1.10 -0.00 -0.07 -0.04 0.93 -0.29 1xpvA14 LEU 68 HD23 -0.17 0.01 -0.19 -0.04 0.89 0.51 1xpvA14 ARG 69 H 0.03 0.45 -0.08 -0.55 8.46 8.31 1xpvA14 ARG 69 HA 0.06 0.12 0.46 -0.75 4.34 4.22 1xpvA14 ARG 69 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 1xpvA14 ARG 69 HB3 0.02 -0.09 0.19 -0.04 1.80 1.88 1xpvA14 ARG 69 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1xpvA14 ARG 69 HG3 0.01 -0.10 -0.21 -0.04 1.67 1.34 1xpvA14 ARG 69 HD2 0.01 -0.10 0.02 -0.04 3.22 3.11 1xpvA14 ARG 69 HD3 0.01 0.26 0.08 -0.04 3.22 3.53 1xpvA14 ALA 70 H 0.06 0.37 -0.24 -0.55 8.40 8.05 1xpvA14 ALA 70 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1xpvA14 ALA 70 HB3 0.06 0.02 0.11 -0.04 1.41 1.55 1xpvA14 TRP 71 H 0.26 0.16 -0.82 -0.55 7.97 7.02 1xpvA14 TRP 71 HA 0.01 0.08 0.44 -0.75 4.62 4.39 1xpvA14 TRP 71 HB2 0.02 0.03 0.10 -0.04 3.23 3.34 1xpvA14 TRP 71 HB3 -0.01 0.12 0.13 -0.04 3.23 3.42 1xpvA14 TRP 71 HD1 0.03 -0.03 0.02 -0.04 7.22 7.20 1xpvA14 TRP 71 HE1 0.05 0.11 0.01 -0.04 10.20 10.32 1xpvA14 TRP 71 HE3 -0.03 0.20 -0.12 -0.04 7.59 7.59 1xpvA14 TRP 71 HZ2 0.06 -0.09 -0.80 -0.04 7.44 6.56 1xpvA14 TRP 71 HZ3 -0.03 -0.04 -0.20 -0.04 7.13 6.81 1xpvA14 TRP 71 HH2 0.02 -0.03 -0.49 -0.04 7.19 6.65 1xpvA14 LEU 72 H 0.14 0.31 -0.30 -0.55 8.37 7.98 1xpvA14 LEU 72 HA -0.43 0.01 0.44 -0.75 4.35 3.62 1xpvA14 LEU 72 HB2 0.01 0.18 0.27 -0.04 1.64 2.07 1xpvA14 LEU 72 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.54 1xpvA14 LEU 72 HG 0.30 0.23 0.05 -0.04 1.64 2.17 1xpvA14 LEU 72 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.85 1xpvA14 LEU 72 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1xpvA14 ASP 73 H -0.05 0.50 -0.12 -0.55 8.40 8.18 1xpvA14 ASP 73 HA -0.10 0.06 0.47 -0.75 4.63 4.31 1xpvA14 ASP 73 HB2 -0.03 0.04 0.08 -0.04 2.71 2.76 1xpvA14 ASP 73 HB3 -0.03 0.02 -0.06 -0.04 2.70 2.58 1xpvA14 ALA 74 H -0.15 0.06 -0.86 -0.55 8.40 6.90 1xpvA14 ALA 74 HA -0.07 0.07 0.62 -0.75 4.34 4.21 1xpvA14 ALA 74 HB3 -0.04 0.00 0.11 -0.04 1.41 1.45 1xpvA14 ALA 75 H -0.38 0.19 -0.37 -0.55 8.40 7.28 1xpvA14 ALA 75 HA -0.41 -0.08 0.33 -0.75 4.34 3.43 1xpvA14 ALA 75 HB3 -0.42 0.00 0.11 -0.04 1.41 1.06 1xpvA14 PRO 76 HA -0.43 0.05 0.41 -0.51 4.44 3.96 1xpvA14 PRO 76 HB2 -0.20 -0.04 -0.03 -0.04 2.28 1.96 1xpvA14 PRO 76 HB3 -0.23 -0.03 0.03 -0.04 2.02 1.75 1xpvA14 PRO 76 HG2 -0.12 0.13 -0.11 -0.04 2.03 1.89 1xpvA14 PRO 76 HG3 -0.14 -0.03 -0.02 -0.04 2.03 1.80 1xpvA14 PRO 76 HD2 -0.17 0.12 -0.97 -0.04 3.68 2.62 1xpvA14 PRO 76 HD3 -0.21 0.17 0.01 -0.04 3.65 3.58 1xpvA14 HIS 77 H -0.45 0.09 0.04 -0.55 8.41 7.55 1xpvA14 HIS 77 HA -0.03 0.27 0.94 -0.75 4.63 5.06 1xpvA14 HIS 77 HB2 -0.02 -0.05 0.17 -0.04 3.26 3.33 1xpvA14 HIS 77 HB3 -0.01 0.01 0.06 -0.04 3.20 3.21 1xpvA14 HIS 77 HD2 -0.03 0.21 -0.23 -0.04 6.97 6.87 1xpvA14 HIS 77 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1xpvA14 ALA 78 H 0.02 0.42 -0.07 -0.55 8.40 8.23 1xpvA14 ALA 78 HA 0.02 0.18 0.62 -0.75 4.34 4.41 1xpvA14 ALA 78 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.33