============================================================================= 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 2.810 3.876 7.259 -99.200 -91.000 HIS 12 0.900 -15.588 -2.113 6.995 -99.200 -91.000 PHE 29 1.000 1.018 -5.075 -0.008 -99.200 -91.000 PHE 30 1.000 8.825 -5.864 2.949 -99.200 -91.000 PHE 33 1.000 0.062 -5.196 11.681 -99.200 -91.000 TYR 44 0.840 1.346 7.468 8.108 -99.200 -91.000 TRP 61 1.040 -9.580 5.797 1.841 -99.200 -91.000 TRP6 61 1.020 -9.703 3.563 1.131 -99.200 -91.000 PHE 63 1.000 -6.063 3.309 -2.807 -99.200 -91.000 TRP 71 1.040 1.212 7.143 -6.905 -99.200 -91.000 TRP6 71 1.020 1.802 5.637 -5.203 -99.200 -91.000 HIS 77 0.900 12.318 0.110 -7.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA19 MET 1 HA -0.22 -0.07 0.21 -0.75 4.52 3.69 1xpvA19 MET 1 HB2 -0.10 -0.02 0.05 -0.04 2.15 2.04 1xpvA19 MET 1 HB3 -0.08 -0.02 0.05 -0.04 2.03 1.94 1xpvA19 MET 1 HG2 0.00 -0.02 -0.08 -0.04 2.63 2.49 1xpvA19 MET 1 HG3 0.03 0.01 -0.13 -0.04 2.56 2.43 1xpvA19 MET 1 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 1xpvA19 ALA 2 H -0.05 0.31 0.20 -0.55 8.40 8.31 1xpvA19 ALA 2 HA 0.07 0.13 0.52 -0.75 4.34 4.31 1xpvA19 ALA 2 HB3 0.29 0.01 -0.10 -0.04 1.41 1.57 1xpvA19 LEU 3 H 0.17 0.16 0.21 -0.55 8.37 8.36 1xpvA19 LEU 3 HA 0.08 0.20 0.77 -0.75 4.35 4.64 1xpvA19 LEU 3 HB2 0.10 -0.05 0.06 -0.04 1.64 1.70 1xpvA19 LEU 3 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 1xpvA19 LEU 3 HG 0.06 0.00 -0.04 -0.04 1.64 1.62 1xpvA19 LEU 3 HD13 0.07 0.02 -0.06 -0.04 0.93 0.93 1xpvA19 LEU 3 HD23 0.17 -0.03 -0.08 -0.04 0.89 0.90 1xpvA19 THR 4 H 0.01 0.43 0.17 -0.55 8.28 8.35 1xpvA19 THR 4 HA 0.04 0.26 0.73 -0.75 4.39 4.67 1xpvA19 THR 4 HB -0.10 -0.03 -0.02 -0.04 4.32 4.13 1xpvA19 THR 4 HG23 -0.28 -0.02 -0.14 -0.04 1.22 0.75 1xpvA19 LEU 5 H -0.10 0.33 0.17 -0.55 8.37 8.23 1xpvA19 LEU 5 HA -0.16 0.38 1.12 -0.75 4.35 4.93 1xpvA19 LEU 5 HB2 -0.29 0.01 -0.05 -0.04 1.64 1.27 1xpvA19 LEU 5 HB3 -0.29 -0.05 0.05 -0.04 1.64 1.31 1xpvA19 LEU 5 HG -0.09 0.13 -0.40 -0.04 1.64 1.24 1xpvA19 LEU 5 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.71 1xpvA19 LEU 5 HD23 -0.07 -0.04 -0.12 -0.04 0.89 0.63 1xpvA19 TYR 6 H -0.08 0.40 0.34 -0.55 8.29 8.40 1xpvA19 TYR 6 HA -0.13 0.11 0.77 -0.75 4.56 4.55 1xpvA19 TYR 6 HB2 -0.38 0.19 0.39 -0.04 3.06 3.23 1xpvA19 TYR 6 HB3 -0.27 -0.11 0.11 -0.04 2.98 2.67 1xpvA19 TYR 6 HD2 -0.28 0.08 0.05 -0.04 7.15 6.96 1xpvA19 TYR 6 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.82 1xpvA19 GLN 7 H -0.03 0.56 0.39 -0.55 8.47 8.84 1xpvA19 GLN 7 HA -0.04 0.15 0.88 -0.75 4.36 4.59 1xpvA19 GLN 7 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.16 1xpvA19 GLN 7 HB3 -0.12 0.05 -0.15 -0.04 2.02 1.77 1xpvA19 GLN 7 HG2 -0.47 0.06 -0.23 -0.04 2.40 1.72 1xpvA19 GLN 7 HG3 -0.18 -0.04 -0.27 -0.04 2.39 1.86 1xpvA19 GLN 7 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.84 1xpvA19 GLN 7 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.57 1xpvA19 ARG 8 H 0.02 0.17 0.12 -0.55 8.46 8.22 1xpvA19 ARG 8 HA 0.10 0.08 1.04 -0.75 4.34 4.81 1xpvA19 ARG 8 HB2 0.03 -0.12 0.16 -0.04 1.90 1.94 1xpvA19 ARG 8 HB3 0.01 0.12 -0.05 -0.04 1.80 1.84 1xpvA19 ARG 8 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 1xpvA19 ARG 8 HG3 0.02 0.14 -0.37 -0.04 1.67 1.42 1xpvA19 ARG 8 HD2 -0.00 -0.09 -0.02 -0.04 3.22 3.07 1xpvA19 ARG 8 HD3 -0.03 0.15 -0.01 -0.04 3.22 3.29 1xpvA19 ASP 9 H 0.07 0.08 0.16 -0.55 8.40 8.16 1xpvA19 ASP 9 HA 0.09 0.09 0.42 -0.75 4.63 4.47 1xpvA19 ASP 9 HB2 0.04 -0.03 0.15 -0.04 2.71 2.83 1xpvA19 ASP 9 HB3 0.03 -0.09 0.18 -0.04 2.70 2.79 1xpvA19 ASP 10 H 0.03 -0.06 -0.06 -0.55 8.40 7.77 1xpvA19 ASP 10 HA 0.03 0.14 0.36 -0.75 4.63 4.41 1xpvA19 ASP 10 HB2 0.02 -0.01 0.10 -0.04 2.71 2.77 1xpvA19 ASP 10 HB3 0.02 -0.06 -0.05 -0.04 2.70 2.57 1xpvA19 CYS 11 H 0.03 0.25 0.09 -0.55 8.50 8.32 1xpvA19 CYS 11 HA 0.02 -0.04 0.56 -0.75 4.58 4.36 1xpvA19 CYS 11 HB2 0.01 -0.04 0.03 -0.04 2.97 2.93 1xpvA19 CYS 11 HB3 0.03 0.26 -0.18 -0.04 2.97 3.04 1xpvA19 HIS 12 H 0.03 -0.12 0.09 -0.55 8.41 7.86 1xpvA19 HIS 12 HA -0.01 0.16 0.46 -0.75 4.63 4.49 1xpvA19 HIS 12 HB2 -0.03 0.13 -0.31 -0.04 3.26 3.02 1xpvA19 HIS 12 HB3 -0.05 -0.03 0.03 -0.04 3.20 3.10 1xpvA19 HIS 12 HD2 -0.00 0.00 0.05 -0.04 6.97 6.97 1xpvA19 HIS 12 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 1xpvA19 LEU 13 H -0.06 0.18 0.16 -0.55 8.37 8.11 1xpvA19 LEU 13 HA -0.21 0.20 0.60 -0.75 4.35 4.20 1xpvA19 LEU 13 HB2 -0.33 0.01 0.13 -0.04 1.64 1.42 1xpvA19 LEU 13 HB3 -0.50 0.03 0.08 -0.04 1.64 1.20 1xpvA19 LEU 13 HG -2.41 0.04 0.02 -0.04 1.64 -0.75 1xpvA19 LEU 13 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1xpvA19 LEU 13 HD23 -0.97 0.03 0.04 -0.04 0.89 -0.05 1xpvA19 CYS 14 H -0.12 -0.06 0.03 -0.55 8.50 7.79 1xpvA19 CYS 14 HA -0.11 0.23 0.43 -0.75 4.58 4.37 1xpvA19 CYS 14 HB2 -0.03 -0.03 0.04 -0.04 2.97 2.91 1xpvA19 CYS 14 HB3 -0.03 0.13 0.03 -0.04 2.97 3.06 1xpvA19 ASP 15 H 0.01 -0.10 -0.57 -0.55 8.40 7.20 1xpvA19 ASP 15 HA 0.05 0.12 0.34 -0.75 4.63 4.38 1xpvA19 ASP 15 HB2 0.09 0.23 0.12 -0.04 2.71 3.11 1xpvA19 ASP 15 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 1xpvA19 GLN 16 H 0.15 0.35 -0.08 -0.55 8.47 8.34 1xpvA19 GLN 16 HA 0.18 0.04 0.38 -0.75 4.36 4.20 1xpvA19 GLN 16 HB2 0.40 0.07 0.16 -0.04 2.15 2.74 1xpvA19 GLN 16 HB3 0.42 0.03 0.04 -0.04 2.02 2.47 1xpvA19 GLN 16 HG2 0.16 -0.03 0.05 -0.04 2.40 2.55 1xpvA19 GLN 16 HG3 0.21 0.04 0.08 -0.04 2.39 2.67 1xpvA19 GLN 16 HE21 0.20 -0.01 0.03 -0.04 6.97 7.15 1xpvA19 GLN 16 HE22 0.13 0.01 0.02 -0.04 7.69 7.81 1xpvA19 ALA 17 H 0.22 0.11 -0.78 -0.55 8.40 7.41 1xpvA19 ALA 17 HA 0.73 0.11 0.48 -0.75 4.34 4.92 1xpvA19 ALA 17 HB3 0.30 0.05 0.08 -0.04 1.41 1.80 1xpvA19 VAL 18 H 0.11 0.66 0.03 -0.55 8.24 8.50 1xpvA19 VAL 18 HA 0.05 0.03 0.37 -0.75 4.13 3.82 1xpvA19 VAL 18 HB 0.08 0.10 0.16 -0.04 2.12 2.42 1xpvA19 VAL 18 HG13 0.15 -0.02 -0.06 -0.04 0.97 1.00 1xpvA19 VAL 18 HG23 0.09 -0.03 0.01 -0.04 0.95 0.97 1xpvA19 GLU 19 H 0.11 0.42 -0.39 -0.55 8.60 8.20 1xpvA19 GLU 19 HA 0.06 0.02 0.37 -0.75 4.29 3.98 1xpvA19 GLU 19 HB2 0.10 0.07 0.11 -0.04 2.09 2.33 1xpvA19 GLU 19 HB3 0.08 0.05 -0.01 -0.04 1.99 2.07 1xpvA19 GLU 19 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 1xpvA19 GLU 19 HG3 0.05 -0.02 0.02 -0.04 2.34 2.36 1xpvA19 ALA 20 H 0.10 0.48 -0.17 -0.55 8.40 8.26 1xpvA19 ALA 20 HA -0.02 -0.06 0.32 -0.75 4.34 3.83 1xpvA19 ALA 20 HB3 -0.12 0.05 0.00 -0.04 1.41 1.29 1xpvA19 LEU 21 H -0.07 0.49 -0.35 -0.55 8.37 7.90 1xpvA19 LEU 21 HA -0.12 0.04 0.34 -0.75 4.35 3.86 1xpvA19 LEU 21 HB2 -0.06 0.09 0.15 -0.04 1.64 1.78 1xpvA19 LEU 21 HB3 0.03 -0.00 -0.03 -0.04 1.64 1.60 1xpvA19 LEU 21 HG -0.25 0.00 -0.06 -0.04 1.64 1.30 1xpvA19 LEU 21 HD13 -0.51 -0.01 -0.14 -0.04 0.93 0.24 1xpvA19 LEU 21 HD23 -0.16 0.00 -0.10 -0.04 0.89 0.60 1xpvA19 ALA 22 H 0.04 0.69 0.03 -0.55 8.40 8.61 1xpvA19 ALA 22 HA 0.05 -0.00 0.40 -0.75 4.34 4.03 1xpvA19 ALA 22 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1xpvA19 GLN 23 H 0.01 0.85 -0.12 -0.55 8.47 8.66 1xpvA19 GLN 23 HA 0.01 0.00 0.40 -0.75 4.36 4.02 1xpvA19 GLN 23 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 1xpvA19 GLN 23 HB3 -0.00 -0.12 0.03 -0.04 2.02 1.88 1xpvA19 GLN 23 HG2 0.02 -0.02 0.03 -0.04 2.40 2.38 1xpvA19 GLN 23 HG3 0.02 0.02 -0.08 -0.04 2.39 2.31 1xpvA19 GLN 23 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1xpvA19 GLN 23 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1xpvA19 ALA 24 H -0.03 0.68 -0.15 -0.55 8.40 8.35 1xpvA19 ALA 24 HA -0.01 -0.02 0.53 -0.75 4.34 4.09 1xpvA19 ALA 24 HB3 -0.04 0.02 0.19 -0.04 1.41 1.54 1xpvA19 ARG 25 H 0.01 0.31 -0.89 -0.55 8.46 7.33 1xpvA19 ARG 25 HA 0.02 0.02 0.32 -0.75 4.34 3.94 1xpvA19 ARG 25 HB2 0.01 0.11 -0.12 -0.04 1.90 1.86 1xpvA19 ARG 25 HB3 0.01 -0.09 0.16 -0.04 1.80 1.84 1xpvA19 ARG 25 HG2 0.01 -0.10 0.04 -0.04 1.67 1.57 1xpvA19 ARG 25 HG3 0.01 0.24 -0.04 -0.04 1.67 1.84 1xpvA19 ARG 25 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 1xpvA19 ARG 25 HD3 0.00 -0.09 -0.01 -0.04 3.22 3.08 1xpvA19 ALA 26 H 0.03 0.40 -0.27 -0.55 8.40 8.01 1xpvA19 ALA 26 HA 0.03 0.10 0.30 -0.75 4.34 4.02 1xpvA19 ALA 26 HB3 0.05 -0.03 -0.02 -0.04 1.41 1.36 1xpvA19 GLY 27 H 0.11 0.11 -0.13 -0.55 8.43 7.98 1xpvA19 GLY 27 HA2 0.03 0.01 0.16 -0.51 4.01 3.70 1xpvA19 GLY 27 HA3 0.05 0.17 0.80 -0.51 4.01 4.52 1xpvA19 ALA 28 H 0.01 0.17 0.14 -0.55 8.40 8.17 1xpvA19 ALA 28 HA -0.27 0.14 0.81 -0.75 4.34 4.26 1xpvA19 ALA 28 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 1xpvA19 PHE 29 H -0.70 0.26 0.20 -0.55 8.34 7.55 1xpvA19 PHE 29 HA -0.08 0.12 0.48 -0.75 4.62 4.39 1xpvA19 PHE 29 HB2 0.01 0.03 -0.17 -0.04 3.15 2.97 1xpvA19 PHE 29 HB3 -0.01 0.10 -0.24 -0.04 3.06 2.88 1xpvA19 PHE 29 HD2 -0.04 0.07 -0.56 -0.04 7.28 6.70 1xpvA19 PHE 29 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.18 1xpvA19 PHE 29 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.16 1xpvA19 PHE 30 H 0.42 0.52 0.15 -0.55 8.34 8.87 1xpvA19 PHE 30 HA 0.00 0.15 0.99 -0.75 4.62 5.01 1xpvA19 PHE 30 HB2 0.01 0.09 0.11 -0.04 3.15 3.31 1xpvA19 PHE 30 HB3 -0.00 0.01 -0.03 -0.04 3.06 3.00 1xpvA19 PHE 30 HD2 0.01 0.07 -0.03 -0.04 7.28 7.29 1xpvA19 PHE 30 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.25 1xpvA19 PHE 30 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.18 1xpvA19 SER 31 H 0.07 0.17 0.17 -0.55 8.46 8.33 1xpvA19 SER 31 HA -0.03 0.30 1.00 -0.75 4.49 5.00 1xpvA19 SER 31 HB2 -0.07 -0.03 0.11 -0.04 3.95 3.92 1xpvA19 SER 31 HB3 -0.34 -0.03 -0.07 -0.04 3.93 3.45 1xpvA19 VAL 32 H -0.20 0.44 0.18 -0.55 8.24 8.11 1xpvA19 VAL 32 HA -0.00 0.16 0.97 -0.75 4.13 4.50 1xpvA19 VAL 32 HB -0.15 0.00 0.01 -0.04 2.12 1.94 1xpvA19 VAL 32 HG13 0.20 0.02 -0.15 -0.04 0.97 1.00 1xpvA19 VAL 32 HG23 -0.03 0.05 -0.27 -0.04 0.95 0.66 1xpvA19 PHE 33 H 0.31 0.19 0.12 -0.55 8.34 8.40 1xpvA19 PHE 33 HA 0.08 0.16 0.68 -0.75 4.62 4.79 1xpvA19 PHE 33 HB2 0.06 0.05 0.15 -0.04 3.15 3.36 1xpvA19 PHE 33 HB3 0.05 -0.10 -0.01 -0.04 3.06 2.96 1xpvA19 PHE 33 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 1xpvA19 PHE 33 HE2 0.03 0.05 -0.03 -0.04 7.38 7.39 1xpvA19 PHE 33 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1xpvA19 ILE 34 H 0.16 0.74 0.41 -0.55 8.25 9.01 1xpvA19 ILE 34 HA 0.15 0.10 0.55 -0.75 4.18 4.22 1xpvA19 ILE 34 HB 0.09 -0.09 -0.12 -0.04 1.89 1.73 1xpvA19 ILE 34 HG12 0.07 0.19 -0.00 -0.04 1.49 1.70 1xpvA19 ILE 34 HG13 0.08 -0.10 -0.18 -0.04 1.21 0.97 1xpvA19 ILE 34 HG23 0.12 0.04 -0.05 -0.04 0.93 1.01 1xpvA19 ILE 34 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1xpvA19 ASP 35 H 0.17 0.02 -0.17 -0.55 8.40 7.87 1xpvA19 ASP 35 HA 0.06 0.01 0.33 -0.75 4.63 4.27 1xpvA19 ASP 35 HB2 0.10 -0.10 0.07 -0.04 2.71 2.74 1xpvA19 ASP 35 HB3 0.08 0.07 -0.02 -0.04 2.70 2.79 1xpvA19 ASP 36 H 0.03 0.11 0.07 -0.55 8.40 8.06 1xpvA19 ASP 36 HA 0.02 0.00 0.38 -0.75 4.63 4.28 1xpvA19 ASP 36 HB2 0.02 -0.01 -0.42 -0.04 2.71 2.26 1xpvA19 ASP 36 HB3 0.04 0.08 0.27 -0.04 2.70 3.05 1xpvA19 ASP 37 H 0.06 0.61 -0.68 -0.55 8.40 7.84 1xpvA19 ASP 37 HA 0.03 0.02 0.48 -0.75 4.63 4.41 1xpvA19 ASP 37 HB2 0.08 0.24 0.14 -0.04 2.71 3.13 1xpvA19 ASP 37 HB3 0.05 -0.37 0.13 -0.04 2.70 2.47 1xpvA19 ALA 38 H 0.01 0.30 0.35 -0.55 8.40 8.51 1xpvA19 ALA 38 HA 0.00 0.08 0.42 -0.75 4.34 4.10 1xpvA19 ALA 38 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1xpvA19 ALA 39 H -0.00 0.09 -0.11 -0.55 8.40 7.83 1xpvA19 ALA 39 HA -0.04 0.14 0.40 -0.75 4.34 4.09 1xpvA19 ALA 39 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1xpvA19 LEU 40 H -0.00 0.09 -0.22 -0.55 8.37 7.69 1xpvA19 LEU 40 HA -0.17 0.13 0.43 -0.75 4.35 3.98 1xpvA19 LEU 40 HB2 0.07 0.15 0.11 -0.04 1.64 1.93 1xpvA19 LEU 40 HB3 0.08 0.03 0.04 -0.04 1.64 1.75 1xpvA19 LEU 40 HG 0.05 -0.13 0.02 -0.04 1.64 1.53 1xpvA19 LEU 40 HD13 0.18 0.03 -0.02 -0.04 0.93 1.08 1xpvA19 LEU 40 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 1xpvA19 GLU 41 H -0.00 0.40 -0.33 -0.55 8.60 8.13 1xpvA19 GLU 41 HA 0.03 -0.08 0.44 -0.75 4.29 3.92 1xpvA19 GLU 41 HB2 0.00 0.03 0.18 -0.04 2.09 2.26 1xpvA19 GLU 41 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.88 1xpvA19 GLU 41 HG2 0.04 0.04 -0.06 -0.04 2.34 2.32 1xpvA19 GLU 41 HG3 0.03 -0.00 -0.26 -0.04 2.34 2.06 1xpvA19 SER 42 H -0.04 0.71 -0.10 -0.55 8.46 8.47 1xpvA19 SER 42 HA -0.04 0.03 0.38 -0.75 4.49 4.11 1xpvA19 SER 42 HB2 -0.04 0.16 0.15 -0.04 3.95 4.18 1xpvA19 SER 42 HB3 -0.06 0.03 -0.06 -0.04 3.93 3.79 1xpvA19 ALA 43 H -0.16 0.26 -0.43 -0.55 8.40 7.52 1xpvA19 ALA 43 HA -0.23 0.04 0.45 -0.75 4.34 3.84 1xpvA19 ALA 43 HB3 -0.56 -0.02 0.08 -0.04 1.41 0.86 1xpvA19 TYR 44 H -0.15 0.50 -0.21 -0.55 8.29 7.88 1xpvA19 TYR 44 HA -0.08 0.19 0.83 -0.75 4.56 4.74 1xpvA19 TYR 44 HB2 -0.16 -0.04 0.05 -0.04 3.06 2.86 1xpvA19 TYR 44 HB3 -0.12 -0.03 -0.57 -0.04 2.98 2.22 1xpvA19 TYR 44 HD2 -0.30 -0.01 -0.05 -0.04 7.15 6.75 1xpvA19 TYR 44 HE2 -0.71 -0.03 -0.07 -0.04 6.85 6.00 1xpvA19 GLY 45 H 0.08 0.12 0.13 -0.55 8.43 8.21 1xpvA19 GLY 45 HA2 0.02 -0.12 0.42 -0.51 4.01 3.82 1xpvA19 GLY 45 HA3 0.00 0.13 0.43 -0.51 4.01 4.06 1xpvA19 LEU 46 H 0.00 0.44 0.43 -0.55 8.37 8.70 1xpvA19 LEU 46 HA -0.04 0.05 0.63 -0.75 4.35 4.23 1xpvA19 LEU 46 HB2 -0.01 0.08 0.17 -0.04 1.64 1.85 1xpvA19 LEU 46 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1xpvA19 LEU 46 HG -0.02 0.02 0.04 -0.04 1.64 1.64 1xpvA19 LEU 46 HD13 -0.05 -0.01 0.07 -0.04 0.93 0.90 1xpvA19 LEU 46 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1xpvA19 ARG 47 H 0.03 0.66 -0.28 -0.55 8.46 8.32 1xpvA19 ARG 47 HA -0.02 0.14 0.53 -0.75 4.34 4.24 1xpvA19 ARG 47 HB2 0.16 0.06 0.10 -0.04 1.90 2.18 1xpvA19 ARG 47 HB3 0.09 0.01 0.09 -0.04 1.80 1.94 1xpvA19 ARG 47 HG2 0.06 -0.01 0.01 -0.04 1.67 1.68 1xpvA19 ARG 47 HG3 0.03 -0.07 -0.11 -0.04 1.67 1.48 1xpvA19 ARG 47 HD2 0.02 -0.05 0.06 -0.04 3.22 3.21 1xpvA19 ARG 47 HD3 0.06 0.15 0.11 -0.04 3.22 3.50 1xpvA19 VAL 48 H -0.08 0.22 -1.11 -0.55 8.24 6.72 1xpvA19 VAL 48 HA -0.11 -0.00 0.15 -0.75 4.13 3.41 1xpvA19 VAL 48 HB -0.10 0.06 -0.06 -0.04 2.12 1.98 1xpvA19 VAL 48 HG13 -0.08 -0.01 -0.31 -0.04 0.97 0.52 1xpvA19 VAL 48 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.71 1xpvA19 PRO 49 HA -0.08 0.19 0.49 -0.51 4.44 4.53 1xpvA19 PRO 49 HB2 -0.30 0.07 0.13 -0.04 2.28 2.14 1xpvA19 PRO 49 HB3 -0.44 -0.10 -0.08 -0.04 2.02 1.36 1xpvA19 PRO 49 HG2 -0.83 0.06 0.05 -0.04 2.03 1.27 1xpvA19 PRO 49 HG3 -0.80 -0.14 -0.01 -0.04 2.03 1.04 1xpvA19 PRO 49 HD2 -0.20 0.15 -0.14 -0.04 3.68 3.44 1xpvA19 PRO 49 HD3 -0.24 -0.02 0.02 -0.04 3.65 3.36 1xpvA19 VAL 50 H -0.03 0.53 0.25 -0.55 8.24 8.45 1xpvA19 VAL 50 HA 0.06 0.21 0.92 -0.75 4.13 4.56 1xpvA19 VAL 50 HB -0.16 0.05 0.08 -0.04 2.12 2.05 1xpvA19 VAL 50 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.80 1xpvA19 VAL 50 HG23 0.02 -0.05 -0.21 -0.04 0.95 0.68 1xpvA19 LEU 51 H 0.05 0.38 0.13 -0.55 8.37 8.38 1xpvA19 LEU 51 HA 0.01 0.14 0.88 -0.75 4.35 4.61 1xpvA19 LEU 51 HB2 0.08 -0.01 -0.02 -0.04 1.64 1.65 1xpvA19 LEU 51 HB3 -0.18 -0.02 0.12 -0.04 1.64 1.52 1xpvA19 LEU 51 HG 0.26 0.03 -0.13 -0.04 1.64 1.76 1xpvA19 LEU 51 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 1xpvA19 LEU 51 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.58 1xpvA19 ARG 52 H 0.06 0.44 0.35 -0.55 8.46 8.76 1xpvA19 ARG 52 HA 0.34 0.27 1.26 -0.75 4.34 5.44 1xpvA19 ARG 52 HB2 0.18 0.03 0.14 -0.04 1.90 2.22 1xpvA19 ARG 52 HB3 0.18 -0.07 -0.02 -0.04 1.80 1.86 1xpvA19 ARG 52 HG2 -0.06 0.04 0.10 -0.04 1.67 1.71 1xpvA19 ARG 52 HG3 0.03 -0.17 0.08 -0.04 1.67 1.57 1xpvA19 ARG 52 HD2 0.04 0.02 -0.27 -0.04 3.22 2.97 1xpvA19 ARG 52 HD3 0.12 0.03 -0.05 -0.04 3.22 3.27 1xpvA19 ASP 53 H 0.21 0.43 0.38 -0.55 8.40 8.87 1xpvA19 ASP 53 HA 0.08 0.24 1.04 -0.75 4.63 5.23 1xpvA19 ASP 53 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.70 1xpvA19 ASP 53 HB3 -0.03 -0.23 0.08 -0.04 2.70 2.47 1xpvA19 PRO 54 HA 0.00 0.09 0.53 -0.51 4.44 4.56 1xpvA19 PRO 54 HB2 -0.10 0.03 0.01 -0.04 2.28 2.18 1xpvA19 PRO 54 HB3 -0.07 -0.01 0.17 -0.04 2.02 2.07 1xpvA19 PRO 54 HG2 -0.15 0.02 0.01 -0.04 2.03 1.87 1xpvA19 PRO 54 HG3 -0.12 0.01 0.06 -0.04 2.03 1.94 1xpvA19 PRO 54 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 1xpvA19 PRO 54 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 1xpvA19 MET 55 H 0.02 0.11 -0.10 -0.55 8.47 7.95 1xpvA19 MET 55 HA 0.04 0.09 0.41 -0.75 4.52 4.30 1xpvA19 MET 55 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.15 1xpvA19 MET 55 HB3 0.00 0.03 -0.11 -0.04 2.03 1.91 1xpvA19 MET 55 HG2 0.09 -0.01 0.02 -0.04 2.63 2.70 1xpvA19 MET 55 HG3 0.00 0.06 0.05 -0.04 2.56 2.63 1xpvA19 MET 55 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04 1xpvA19 GLY 56 H 0.05 -0.13 -0.16 -0.55 8.43 7.64 1xpvA19 GLY 56 HA2 0.08 0.07 0.19 -0.51 4.01 3.83 1xpvA19 GLY 56 HA3 0.06 0.17 0.81 -0.51 4.01 4.54 1xpvA19 ARG 57 H 0.12 0.04 0.20 -0.55 8.46 8.27 1xpvA19 ARG 57 HA 0.20 0.23 0.91 -0.75 4.34 4.93 1xpvA19 ARG 57 HB2 0.10 -0.00 -0.05 -0.04 1.90 1.90 1xpvA19 ARG 57 HB3 0.36 0.06 0.08 -0.04 1.80 2.26 1xpvA19 ARG 57 HG2 0.08 0.18 -0.70 -0.04 1.67 1.18 1xpvA19 ARG 57 HG3 -0.01 -0.05 -0.23 -0.04 1.67 1.33 1xpvA19 ARG 57 HD2 0.03 0.05 -0.06 -0.04 3.22 3.20 1xpvA19 ARG 57 HD3 0.11 -0.01 -0.02 -0.04 3.22 3.26 1xpvA19 GLU 58 H 0.36 0.24 0.22 -0.55 8.60 8.87 1xpvA19 GLU 58 HA 0.36 0.35 1.08 -0.75 4.29 5.32 1xpvA19 GLU 58 HB2 0.06 0.03 -0.03 -0.04 2.09 2.11 1xpvA19 GLU 58 HB3 0.18 0.01 -0.09 -0.04 1.99 2.05 1xpvA19 GLU 58 HG2 0.13 0.01 -0.11 -0.04 2.34 2.34 1xpvA19 GLU 58 HG3 0.17 -0.09 -0.10 -0.04 2.34 2.27 1xpvA19 LEU 59 H -0.32 0.54 0.32 -0.55 8.37 8.37 1xpvA19 LEU 59 HA -0.62 0.12 0.96 -0.75 4.35 4.06 1xpvA19 LEU 59 HB2 -3.19 0.02 -0.13 -0.04 1.64 -1.70 1xpvA19 LEU 59 HB3 -0.78 -0.02 0.05 -0.04 1.64 0.85 1xpvA19 LEU 59 HG -0.27 0.10 -0.02 -0.04 1.64 1.41 1xpvA19 LEU 59 HD13 -0.88 -0.02 0.08 -0.04 0.93 0.07 1xpvA19 LEU 59 HD23 -0.27 0.00 -0.02 -0.04 0.89 0.55 1xpvA19 ASP 60 H -0.23 0.10 0.11 -0.55 8.40 7.83 1xpvA19 ASP 60 HA -0.09 0.02 0.37 -0.75 4.63 4.18 1xpvA19 ASP 60 HB2 -0.23 0.21 -0.05 -0.04 2.71 2.60 1xpvA19 ASP 60 HB3 -0.14 -0.05 0.12 -0.04 2.70 2.58 1xpvA19 TRP 61 H 0.01 0.04 0.18 -0.55 7.97 7.65 1xpvA19 TRP 61 HA -0.45 0.21 0.46 -0.75 4.62 4.08 1xpvA19 TRP 61 HB2 -0.19 0.25 0.19 -0.04 3.23 3.44 1xpvA19 TRP 61 HB3 -0.20 -0.09 0.21 -0.04 3.23 3.10 1xpvA19 TRP 61 HD1 -0.14 -0.01 0.03 -0.04 7.22 7.06 1xpvA19 TRP 61 HE1 -0.11 -0.04 -0.01 -0.04 10.20 10.00 1xpvA19 TRP 61 HE3 -0.45 0.12 0.08 -0.04 7.59 7.31 1xpvA19 TRP 61 HZ2 -0.07 -0.04 0.00 -0.04 7.44 7.30 1xpvA19 TRP 61 HZ3 0.13 -0.07 -0.09 -0.04 7.13 7.05 1xpvA19 TRP 61 HH2 0.02 -0.10 -0.06 -0.04 7.19 7.01 1xpvA19 PRO 62 HA -1.73 0.05 0.56 -0.51 4.44 2.81 1xpvA19 PRO 62 HB2 -0.49 0.02 0.02 -0.04 2.28 1.79 1xpvA19 PRO 62 HB3 -0.86 -0.00 0.07 -0.04 2.02 1.19 1xpvA19 PRO 62 HG2 -0.32 0.03 0.08 -0.04 2.03 1.78 1xpvA19 PRO 62 HG3 -0.36 0.02 0.07 -0.04 2.03 1.72 1xpvA19 PRO 62 HD2 -0.32 -0.04 0.01 -0.04 3.68 3.30 1xpvA19 PRO 62 HD3 -0.25 0.08 0.18 -0.04 3.65 3.61 1xpvA19 PHE 63 H -0.59 0.23 0.24 -0.55 8.34 7.66 1xpvA19 PHE 63 HA -0.21 0.11 0.58 -0.75 4.62 4.35 1xpvA19 PHE 63 HB2 -0.14 -0.13 0.07 -0.04 3.15 2.91 1xpvA19 PHE 63 HB3 -0.22 0.11 -0.14 -0.04 3.06 2.77 1xpvA19 PHE 63 HD2 -0.23 -0.08 -0.14 -0.04 7.28 6.79 1xpvA19 PHE 63 HE2 0.03 -0.13 -0.02 -0.04 7.38 7.22 1xpvA19 PHE 63 HZ 0.27 -0.19 0.00 -0.04 7.32 7.37 1xpvA19 ASP 64 H 0.07 0.14 0.14 -0.55 8.40 8.20 1xpvA19 ASP 64 HA 0.03 0.30 0.95 -0.75 4.63 5.16 1xpvA19 ASP 64 HB2 0.00 -0.26 0.05 -0.04 2.71 2.46 1xpvA19 ASP 64 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 1xpvA19 ALA 65 H -0.01 0.20 0.19 -0.55 8.40 8.23 1xpvA19 ALA 65 HA -0.05 0.24 0.53 -0.75 4.34 4.31 1xpvA19 ALA 65 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 1xpvA19 PRO 66 HA 0.01 0.20 0.56 -0.51 4.44 4.70 1xpvA19 PRO 66 HB2 0.01 0.07 -0.01 -0.04 2.28 2.30 1xpvA19 PRO 66 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 1xpvA19 PRO 66 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1xpvA19 PRO 66 HG3 0.00 0.10 0.07 -0.04 2.03 2.17 1xpvA19 PRO 66 HD2 -0.00 -0.10 0.15 -0.04 3.68 3.69 1xpvA19 PRO 66 HD3 -0.00 0.17 0.22 -0.04 3.65 4.00 1xpvA19 ARG 67 H 0.01 -0.00 -0.43 -0.55 8.46 7.49 1xpvA19 ARG 67 HA 0.04 0.19 0.56 -0.75 4.34 4.39 1xpvA19 ARG 67 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1xpvA19 ARG 67 HB3 0.03 -0.11 0.01 -0.04 1.80 1.69 1xpvA19 ARG 67 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 1xpvA19 ARG 67 HG3 0.02 0.03 0.03 -0.04 1.67 1.72 1xpvA19 ARG 67 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 1xpvA19 ARG 67 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.21 1xpvA19 LEU 68 H -0.01 0.40 -0.23 -0.55 8.37 7.97 1xpvA19 LEU 68 HA 0.05 0.10 0.56 -0.75 4.35 4.30 1xpvA19 LEU 68 HB2 -0.32 -0.02 0.11 -0.04 1.64 1.37 1xpvA19 LEU 68 HB3 -0.14 0.07 0.15 -0.04 1.64 1.68 1xpvA19 LEU 68 HG -0.02 -0.02 0.00 -0.04 1.64 1.57 1xpvA19 LEU 68 HD13 -1.03 -0.01 -0.08 -0.04 0.93 -0.23 1xpvA19 LEU 68 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.47 1xpvA19 ARG 69 H 0.03 0.37 -0.13 -0.55 8.46 8.18 1xpvA19 ARG 69 HA 0.05 0.14 0.51 -0.75 4.34 4.29 1xpvA19 ARG 69 HB2 0.01 0.15 0.23 -0.04 1.90 2.26 1xpvA19 ARG 69 HB3 0.02 -0.11 0.21 -0.04 1.80 1.88 1xpvA19 ARG 69 HG2 0.01 -0.07 -0.08 -0.04 1.67 1.49 1xpvA19 ARG 69 HG3 0.01 -0.09 -0.05 -0.04 1.67 1.50 1xpvA19 ARG 69 HD2 0.01 0.22 0.06 -0.04 3.22 3.47 1xpvA19 ARG 69 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 1xpvA19 ALA 70 H 0.06 0.38 -0.20 -0.55 8.40 8.10 1xpvA19 ALA 70 HA 0.03 0.03 0.34 -0.75 4.34 3.99 1xpvA19 ALA 70 HB3 0.06 0.04 0.12 -0.04 1.41 1.58 1xpvA19 TRP 71 H 0.25 0.13 -0.87 -0.55 7.97 6.93 1xpvA19 TRP 71 HA 0.00 0.03 0.43 -0.75 4.62 4.34 1xpvA19 TRP 71 HB2 0.01 0.02 0.09 -0.04 3.23 3.31 1xpvA19 TRP 71 HB3 -0.01 0.16 0.09 -0.04 3.23 3.44 1xpvA19 TRP 71 HD1 0.02 -0.04 0.01 -0.04 7.22 7.17 1xpvA19 TRP 71 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 1xpvA19 TRP 71 HE3 -0.03 0.15 -0.09 -0.04 7.59 7.59 1xpvA19 TRP 71 HZ2 0.04 -0.15 -0.69 -0.04 7.44 6.60 1xpvA19 TRP 71 HZ3 -0.02 -0.03 -0.22 -0.04 7.13 6.81 1xpvA19 TRP 71 HH2 0.02 -0.03 -0.50 -0.04 7.19 6.65 1xpvA19 LEU 72 H 0.15 0.32 -0.13 -0.55 8.37 8.17 1xpvA19 LEU 72 HA -0.42 -0.00 0.36 -0.75 4.35 3.53 1xpvA19 LEU 72 HB2 0.01 0.08 0.25 -0.04 1.64 1.93 1xpvA19 LEU 72 HB3 -0.05 0.04 0.03 -0.04 1.64 1.62 1xpvA19 LEU 72 HG 0.27 0.20 0.12 -0.04 1.64 2.18 1xpvA19 LEU 72 HD13 0.05 -0.04 -0.06 -0.04 0.93 0.84 1xpvA19 LEU 72 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1xpvA19 ASP 73 H -0.04 0.61 -0.07 -0.55 8.40 8.36 1xpvA19 ASP 73 HA -0.07 0.04 0.29 -0.75 4.63 4.14 1xpvA19 ASP 73 HB2 -0.02 0.00 0.05 -0.04 2.71 2.71 1xpvA19 ASP 73 HB3 -0.03 0.06 -0.04 -0.04 2.70 2.66 1xpvA19 ALA 74 H -0.12 0.24 -0.65 -0.55 8.40 7.32 1xpvA19 ALA 74 HA -0.08 -0.10 0.33 -0.75 4.34 3.74 1xpvA19 ALA 74 HB3 -0.13 -0.03 0.11 -0.04 1.41 1.32 1xpvA19 ALA 75 H -0.26 0.77 -0.52 -0.55 8.40 7.84 1xpvA19 ALA 75 HA -0.16 0.05 0.90 -0.75 4.34 4.37 1xpvA19 ALA 75 HB3 -0.33 -0.03 0.02 -0.04 1.41 1.04 1xpvA19 PRO 76 HA -0.21 0.11 0.43 -0.51 4.44 4.26 1xpvA19 PRO 76 HB2 -1.17 -0.04 0.10 -0.04 2.28 1.12 1xpvA19 PRO 76 HB3 -0.33 0.00 0.10 -0.04 2.02 1.76 1xpvA19 PRO 76 HG2 -0.04 0.02 0.01 -0.04 2.03 1.98 1xpvA19 PRO 76 HG3 -0.12 0.01 0.06 -0.04 2.03 1.94 1xpvA19 PRO 76 HD2 -0.06 0.02 0.15 -0.04 3.68 3.76 1xpvA19 PRO 76 HD3 -0.11 0.14 0.20 -0.04 3.65 3.85 1xpvA19 HIS 77 H -0.48 0.03 0.09 -0.55 8.41 7.50 1xpvA19 HIS 77 HA -0.02 -0.09 0.38 -0.75 4.63 4.14 1xpvA19 HIS 77 HB2 -0.01 0.07 0.01 -0.04 3.26 3.29 1xpvA19 HIS 77 HB3 0.00 0.02 0.02 -0.04 3.20 3.20 1xpvA19 HIS 77 HD2 -0.04 0.10 -0.37 -0.04 6.97 6.61 1xpvA19 HIS 77 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1xpvA19 ALA 78 H 0.00 0.02 -0.05 -0.55 8.40 7.82 1xpvA19 ALA 78 HA 0.02 0.26 0.62 -0.75 4.34 4.48 1xpvA19 ALA 78 HB3 -0.03 0.02 -0.19 -0.04 1.41 1.16