============================================================================= 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 3.140 3.784 6.272 -99.200 -91.000 HIS 12 0.900 -15.859 -5.652 6.450 -99.200 -91.000 PHE 29 1.000 1.109 -5.757 0.235 -99.200 -91.000 PHE 30 1.000 8.984 -6.599 2.913 -99.200 -91.000 PHE 33 1.000 1.210 -5.070 11.938 -99.200 -91.000 TYR 44 0.840 1.255 7.716 7.589 -99.200 -91.000 TRP 61 1.040 -9.245 5.551 2.625 -99.200 -91.000 TRP6 61 1.020 -9.370 3.372 1.759 -99.200 -91.000 PHE 63 1.000 -6.066 3.473 -2.406 -99.200 -91.000 TRP 71 1.040 1.268 7.124 -6.174 -99.200 -91.000 TRP6 71 1.020 1.965 5.482 -4.648 -99.200 -91.000 HIS 77 0.900 10.056 9.713 -16.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA9 MET 1 HA 0.04 -0.10 0.22 -0.75 4.52 3.92 1xpvA9 MET 1 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.11 1xpvA9 MET 1 HB3 0.00 0.02 -0.06 -0.04 2.03 1.95 1xpvA9 MET 1 HG2 0.01 0.02 -0.01 -0.04 2.63 2.60 1xpvA9 MET 1 HG3 0.02 -0.02 0.04 -0.04 2.56 2.56 1xpvA9 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1xpvA9 ALA 2 H 0.04 0.12 0.15 -0.55 8.40 8.17 1xpvA9 ALA 2 HA -0.08 0.25 0.94 -0.75 4.34 4.69 1xpvA9 ALA 2 HB3 -0.29 -0.03 0.02 -0.04 1.41 1.07 1xpvA9 LEU 3 H -0.04 0.16 0.22 -0.55 8.37 8.16 1xpvA9 LEU 3 HA 0.01 0.19 0.74 -0.75 4.35 4.54 1xpvA9 LEU 3 HB2 0.05 -0.02 0.07 -0.04 1.64 1.71 1xpvA9 LEU 3 HB3 -0.01 -0.03 0.13 -0.04 1.64 1.69 1xpvA9 LEU 3 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 1xpvA9 LEU 3 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1xpvA9 LEU 3 HD23 0.07 0.07 0.08 -0.04 0.89 1.07 1xpvA9 THR 4 H -0.06 0.42 0.14 -0.55 8.28 8.23 1xpvA9 THR 4 HA -0.11 0.26 0.69 -0.75 4.39 4.48 1xpvA9 THR 4 HB -0.16 -0.02 -0.06 -0.04 4.32 4.04 1xpvA9 THR 4 HG23 -0.37 -0.00 -0.15 -0.04 1.22 0.65 1xpvA9 LEU 5 H -0.32 0.33 0.14 -0.55 8.37 7.98 1xpvA9 LEU 5 HA -0.28 0.28 1.08 -0.75 4.35 4.68 1xpvA9 LEU 5 HB2 -0.38 0.01 -0.06 -0.04 1.64 1.18 1xpvA9 LEU 5 HB3 -0.56 -0.05 0.06 -0.04 1.64 1.05 1xpvA9 LEU 5 HG -0.17 0.07 -0.43 -0.04 1.64 1.07 1xpvA9 LEU 5 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.66 1xpvA9 LEU 5 HD23 -0.21 -0.03 -0.12 -0.04 0.89 0.49 1xpvA9 TYR 6 H -0.25 0.46 0.27 -0.55 8.29 8.22 1xpvA9 TYR 6 HA -0.15 0.10 0.63 -0.75 4.56 4.39 1xpvA9 TYR 6 HB2 -0.37 0.15 0.42 -0.04 3.06 3.22 1xpvA9 TYR 6 HB3 -0.27 -0.12 0.12 -0.04 2.98 2.66 1xpvA9 TYR 6 HD2 -0.21 0.08 0.05 -0.04 7.15 7.04 1xpvA9 TYR 6 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.80 1xpvA9 GLN 7 H -0.06 0.67 0.47 -0.55 8.47 9.00 1xpvA9 GLN 7 HA -0.06 0.03 0.41 -0.75 4.36 3.98 1xpvA9 GLN 7 HB2 -0.07 -0.06 0.02 -0.04 2.15 2.00 1xpvA9 GLN 7 HB3 -0.10 0.18 -0.27 -0.04 2.02 1.79 1xpvA9 GLN 7 HG2 -0.17 0.03 -0.02 -0.04 2.40 2.20 1xpvA9 GLN 7 HG3 -0.07 -0.04 -0.29 -0.04 2.39 1.95 1xpvA9 GLN 7 HE21 -0.12 -0.06 -0.03 -0.04 6.97 6.71 1xpvA9 GLN 7 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.51 1xpvA9 ARG 8 H -0.01 0.23 0.12 -0.55 8.46 8.25 1xpvA9 ARG 8 HA 0.25 0.14 1.10 -0.75 4.34 5.08 1xpvA9 ARG 8 HB2 0.09 -0.12 -0.00 -0.04 1.90 1.82 1xpvA9 ARG 8 HB3 0.04 0.05 0.14 -0.04 1.80 1.99 1xpvA9 ARG 8 HG2 0.08 0.07 -0.25 -0.04 1.67 1.53 1xpvA9 ARG 8 HG3 0.11 -0.06 0.03 -0.04 1.67 1.71 1xpvA9 ARG 8 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1xpvA9 ARG 8 HD3 0.03 0.00 -0.02 -0.04 3.22 3.20 1xpvA9 ASP 9 H 0.28 0.10 0.07 -0.55 8.40 8.31 1xpvA9 ASP 9 HA 0.12 0.03 0.33 -0.75 4.63 4.35 1xpvA9 ASP 9 HB2 0.04 -0.05 -0.48 -0.04 2.71 2.19 1xpvA9 ASP 9 HB3 0.03 0.11 0.03 -0.04 2.70 2.83 1xpvA9 ASP 10 H 0.05 0.14 0.14 -0.55 8.40 8.18 1xpvA9 ASP 10 HA 0.05 0.15 0.73 -0.75 4.63 4.80 1xpvA9 ASP 10 HB2 0.06 -0.02 0.08 -0.04 2.71 2.79 1xpvA9 ASP 10 HB3 0.05 0.00 0.10 -0.04 2.70 2.81 1xpvA9 CYS 11 H 0.03 0.22 0.20 -0.55 8.50 8.39 1xpvA9 CYS 11 HA 0.03 0.26 0.82 -0.75 4.58 4.95 1xpvA9 CYS 11 HB2 -0.02 0.17 -0.17 -0.04 2.97 2.90 1xpvA9 CYS 11 HB3 -0.03 -0.23 0.02 -0.04 2.97 2.68 1xpvA9 HIS 12 H 0.09 0.21 0.19 -0.55 8.41 8.35 1xpvA9 HIS 12 HA 0.02 0.18 0.59 -0.75 4.63 4.66 1xpvA9 HIS 12 HB2 0.01 -0.02 0.20 -0.04 3.26 3.42 1xpvA9 HIS 12 HB3 0.03 0.08 0.03 -0.04 3.20 3.29 1xpvA9 HIS 12 HD2 0.01 -0.06 -0.19 -0.04 6.97 6.68 1xpvA9 HIS 12 HE1 0.01 0.04 0.00 -0.04 7.75 7.76 1xpvA9 LEU 13 H 0.05 0.13 0.10 -0.55 8.37 8.11 1xpvA9 LEU 13 HA 0.12 0.12 0.38 -0.75 4.35 4.21 1xpvA9 LEU 13 HB2 -0.02 0.02 0.14 -0.04 1.64 1.74 1xpvA9 LEU 13 HB3 -0.19 -0.03 0.09 -0.04 1.64 1.48 1xpvA9 LEU 13 HG -0.54 0.02 0.03 -0.04 1.64 1.11 1xpvA9 LEU 13 HD13 0.14 0.01 0.03 -0.04 0.93 1.08 1xpvA9 LEU 13 HD23 -0.91 0.02 -0.07 -0.04 0.89 -0.11 1xpvA9 CYS 14 H -0.08 -0.02 -0.51 -0.55 8.50 7.34 1xpvA9 CYS 14 HA -0.21 0.17 0.44 -0.75 4.58 4.22 1xpvA9 CYS 14 HB2 -0.04 -0.12 0.05 -0.04 2.97 2.83 1xpvA9 CYS 14 HB3 -0.05 0.07 -0.02 -0.04 2.97 2.92 1xpvA9 ASP 15 H 0.04 0.25 -0.23 -0.55 8.40 7.92 1xpvA9 ASP 15 HA 0.05 0.00 0.39 -0.75 4.63 4.32 1xpvA9 ASP 15 HB2 0.05 0.15 0.30 -0.04 2.71 3.16 1xpvA9 ASP 15 HB3 0.02 0.09 0.17 -0.04 2.70 2.94 1xpvA9 GLN 16 H 0.13 0.53 -0.28 -0.55 8.47 8.31 1xpvA9 GLN 16 HA 0.14 0.01 0.40 -0.75 4.36 4.16 1xpvA9 GLN 16 HB2 0.35 0.12 0.15 -0.04 2.15 2.73 1xpvA9 GLN 16 HB3 0.37 0.02 -0.01 -0.04 2.02 2.36 1xpvA9 GLN 16 HG2 0.11 -0.02 0.04 -0.04 2.40 2.48 1xpvA9 GLN 16 HG3 0.13 -0.03 -0.03 -0.04 2.39 2.42 1xpvA9 GLN 16 HE21 0.23 -0.05 -0.01 -0.04 6.97 7.09 1xpvA9 GLN 16 HE22 0.14 0.00 0.00 -0.04 7.69 7.80 1xpvA9 ALA 17 H 0.27 0.30 -0.36 -0.55 8.40 8.06 1xpvA9 ALA 17 HA 0.69 0.09 0.50 -0.75 4.34 4.86 1xpvA9 ALA 17 HB3 0.39 0.03 0.11 -0.04 1.41 1.90 1xpvA9 VAL 18 H 0.11 0.55 0.01 -0.55 8.24 8.36 1xpvA9 VAL 18 HA 0.05 0.03 0.37 -0.75 4.13 3.82 1xpvA9 VAL 18 HB 0.08 0.09 0.12 -0.04 2.12 2.37 1xpvA9 VAL 18 HG13 0.14 -0.01 -0.03 -0.04 0.97 1.02 1xpvA9 VAL 18 HG23 0.05 0.05 -0.01 -0.04 0.95 1.00 1xpvA9 GLU 19 H 0.10 0.47 -0.42 -0.55 8.60 8.20 1xpvA9 GLU 19 HA 0.05 0.00 0.38 -0.75 4.29 3.96 1xpvA9 GLU 19 HB2 0.08 0.16 0.18 -0.04 2.09 2.47 1xpvA9 GLU 19 HB3 0.06 0.04 0.02 -0.04 1.99 2.07 1xpvA9 GLU 19 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 1xpvA9 GLU 19 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 1xpvA9 ALA 20 H 0.09 0.50 -0.14 -0.55 8.40 8.29 1xpvA9 ALA 20 HA -0.01 -0.06 0.35 -0.75 4.34 3.87 1xpvA9 ALA 20 HB3 -0.08 0.05 0.00 -0.04 1.41 1.34 1xpvA9 LEU 21 H -0.03 0.46 -0.32 -0.55 8.37 7.94 1xpvA9 LEU 21 HA -0.06 0.02 0.37 -0.75 4.35 3.93 1xpvA9 LEU 21 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 1xpvA9 LEU 21 HB3 0.10 -0.02 -0.02 -0.04 1.64 1.66 1xpvA9 LEU 21 HG -0.16 0.03 -0.04 -0.04 1.64 1.42 1xpvA9 LEU 21 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.48 1xpvA9 LEU 21 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1xpvA9 ALA 22 H 0.05 0.72 0.03 -0.55 8.40 8.65 1xpvA9 ALA 22 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 1xpvA9 ALA 22 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1xpvA9 GLN 23 H 0.01 0.68 -0.21 -0.55 8.47 8.41 1xpvA9 GLN 23 HA 0.00 -0.00 0.38 -0.75 4.36 3.99 1xpvA9 GLN 23 HB2 -0.01 0.09 0.22 -0.04 2.15 2.42 1xpvA9 GLN 23 HB3 -0.00 -0.11 0.02 -0.04 2.02 1.88 1xpvA9 GLN 23 HG2 0.01 -0.03 0.03 -0.04 2.40 2.38 1xpvA9 GLN 23 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 1xpvA9 GLN 23 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1xpvA9 GLN 23 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1xpvA9 ALA 24 H -0.02 0.66 -0.04 -0.55 8.40 8.46 1xpvA9 ALA 24 HA -0.01 -0.02 0.46 -0.75 4.34 4.02 1xpvA9 ALA 24 HB3 -0.02 0.02 0.14 -0.04 1.41 1.52 1xpvA9 ARG 25 H 0.01 0.23 -0.77 -0.55 8.46 7.37 1xpvA9 ARG 25 HA 0.01 0.03 0.30 -0.75 4.34 3.92 1xpvA9 ARG 25 HB2 -0.00 0.15 -0.33 -0.04 1.90 1.68 1xpvA9 ARG 25 HB3 -0.00 -0.07 0.23 -0.04 1.80 1.92 1xpvA9 ARG 25 HG2 0.00 0.15 0.07 -0.04 1.67 1.85 1xpvA9 ARG 25 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.57 1xpvA9 ARG 25 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 1xpvA9 ARG 25 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1xpvA9 ALA 26 H 0.03 0.36 -0.14 -0.55 8.40 8.10 1xpvA9 ALA 26 HA 0.02 0.07 0.26 -0.75 4.34 3.93 1xpvA9 ALA 26 HB3 0.07 -0.02 -0.04 -0.04 1.41 1.38 1xpvA9 GLY 27 H 0.06 0.10 -0.14 -0.55 8.43 7.90 1xpvA9 GLY 27 HA2 -0.03 0.01 0.17 -0.51 4.01 3.65 1xpvA9 GLY 27 HA3 -0.02 0.20 0.86 -0.51 4.01 4.53 1xpvA9 ALA 28 H -0.09 0.19 0.15 -0.55 8.40 8.10 1xpvA9 ALA 28 HA -0.41 0.14 0.81 -0.75 4.34 4.12 1xpvA9 ALA 28 HB3 -0.20 0.01 0.06 -0.04 1.41 1.24 1xpvA9 PHE 29 H -0.69 0.26 0.20 -0.55 8.34 7.56 1xpvA9 PHE 29 HA -0.43 0.09 0.52 -0.75 4.62 4.04 1xpvA9 PHE 29 HB2 -0.12 0.01 -0.13 -0.04 3.15 2.87 1xpvA9 PHE 29 HB3 -0.12 0.11 -0.26 -0.04 3.06 2.74 1xpvA9 PHE 29 HD2 -0.06 0.04 -0.60 -0.04 7.28 6.62 1xpvA9 PHE 29 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 1xpvA9 PHE 29 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.16 1xpvA9 PHE 30 H 0.13 0.49 0.12 -0.55 8.34 8.53 1xpvA9 PHE 30 HA 0.10 0.14 1.00 -0.75 4.62 5.10 1xpvA9 PHE 30 HB2 0.02 0.12 0.11 -0.04 3.15 3.36 1xpvA9 PHE 30 HB3 0.02 0.05 -0.00 -0.04 3.06 3.08 1xpvA9 PHE 30 HD2 0.02 0.05 -0.03 -0.04 7.28 7.29 1xpvA9 PHE 30 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 1xpvA9 PHE 30 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 1xpvA9 SER 31 H 0.18 0.13 0.16 -0.55 8.46 8.39 1xpvA9 SER 31 HA -0.08 0.20 0.80 -0.75 4.49 4.66 1xpvA9 SER 31 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 1xpvA9 SER 31 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 1xpvA9 VAL 32 H -0.28 0.41 0.19 -0.55 8.24 8.00 1xpvA9 VAL 32 HA -0.15 0.13 0.85 -0.75 4.13 4.21 1xpvA9 VAL 32 HB -0.14 -0.01 -0.07 -0.04 2.12 1.85 1xpvA9 VAL 32 HG13 0.21 -0.01 -0.19 -0.04 0.97 0.94 1xpvA9 VAL 32 HG23 -0.02 0.01 -0.39 -0.04 0.95 0.51 1xpvA9 PHE 33 H 0.19 0.19 0.12 -0.55 8.34 8.29 1xpvA9 PHE 33 HA 0.05 0.38 0.94 -0.75 4.62 5.24 1xpvA9 PHE 33 HB2 0.04 0.07 0.15 -0.04 3.15 3.37 1xpvA9 PHE 33 HB3 0.03 -0.13 0.11 -0.04 3.06 3.03 1xpvA9 PHE 33 HD2 0.03 -0.05 0.10 -0.04 7.28 7.32 1xpvA9 PHE 33 HE2 0.03 0.00 -0.03 -0.04 7.38 7.34 1xpvA9 PHE 33 HZ 0.04 0.02 -0.04 -0.04 7.32 7.29 1xpvA9 ILE 34 H 0.13 0.18 0.06 -0.55 8.25 8.06 1xpvA9 ILE 34 HA 0.13 0.13 0.38 -0.75 4.18 4.06 1xpvA9 ILE 34 HB 0.10 -0.05 -0.05 -0.04 1.89 1.84 1xpvA9 ILE 34 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.42 1xpvA9 ILE 34 HG13 0.07 -0.01 -0.30 -0.04 1.21 0.93 1xpvA9 ILE 34 HG23 0.06 0.03 -0.06 -0.04 0.93 0.92 1xpvA9 ILE 34 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 1xpvA9 ASP 35 H 0.15 -0.09 -0.43 -0.55 8.40 7.49 1xpvA9 ASP 35 HA 0.05 0.01 0.24 -0.75 4.63 4.18 1xpvA9 ASP 35 HB2 0.03 -0.03 0.09 -0.04 2.71 2.75 1xpvA9 ASP 35 HB3 0.08 -0.05 0.05 -0.04 2.70 2.75 1xpvA9 ASP 36 H 0.02 0.08 0.11 -0.55 8.40 8.06 1xpvA9 ASP 36 HA 0.01 -0.02 0.33 -0.75 4.63 4.20 1xpvA9 ASP 36 HB2 0.02 0.12 -0.32 -0.04 2.71 2.50 1xpvA9 ASP 36 HB3 0.02 0.02 0.25 -0.04 2.70 2.95 1xpvA9 ASP 37 H 0.03 0.02 -0.40 -0.55 8.40 7.50 1xpvA9 ASP 37 HA 0.02 0.03 0.54 -0.75 4.63 4.47 1xpvA9 ASP 37 HB2 0.06 0.39 -0.34 -0.04 2.71 2.78 1xpvA9 ASP 37 HB3 0.04 -0.10 0.19 -0.04 2.70 2.79 1xpvA9 ALA 38 H 0.01 0.23 0.11 -0.55 8.40 8.20 1xpvA9 ALA 38 HA 0.00 0.11 0.48 -0.75 4.34 4.18 1xpvA9 ALA 38 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 1xpvA9 ALA 39 H -0.00 0.10 -0.09 -0.55 8.40 7.86 1xpvA9 ALA 39 HA -0.03 0.12 0.36 -0.75 4.34 4.04 1xpvA9 ALA 39 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 1xpvA9 LEU 40 H -0.01 0.11 -0.27 -0.55 8.37 7.66 1xpvA9 LEU 40 HA -0.12 0.12 0.41 -0.75 4.35 4.00 1xpvA9 LEU 40 HB2 0.05 0.24 0.13 -0.04 1.64 2.02 1xpvA9 LEU 40 HB3 0.10 -0.02 0.03 -0.04 1.64 1.71 1xpvA9 LEU 40 HG 0.02 -0.11 0.01 -0.04 1.64 1.52 1xpvA9 LEU 40 HD13 0.10 0.04 -0.02 -0.04 0.93 1.00 1xpvA9 LEU 40 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1xpvA9 GLU 41 H 0.01 0.40 -0.25 -0.55 8.60 8.21 1xpvA9 GLU 41 HA 0.04 -0.10 0.42 -0.75 4.29 3.89 1xpvA9 GLU 41 HB2 0.00 0.00 0.23 -0.04 2.09 2.29 1xpvA9 GLU 41 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.92 1xpvA9 GLU 41 HG2 0.03 0.12 -0.04 -0.04 2.34 2.41 1xpvA9 GLU 41 HG3 0.02 -0.11 -0.10 -0.04 2.34 2.11 1xpvA9 SER 42 H -0.03 0.81 -0.09 -0.55 8.46 8.61 1xpvA9 SER 42 HA -0.02 0.02 0.36 -0.75 4.49 4.09 1xpvA9 SER 42 HB2 -0.03 0.11 0.11 -0.04 3.95 4.10 1xpvA9 SER 42 HB3 -0.05 0.03 -0.07 -0.04 3.93 3.81 1xpvA9 ALA 43 H -0.12 0.28 -0.41 -0.55 8.40 7.60 1xpvA9 ALA 43 HA -0.18 0.04 0.47 -0.75 4.34 3.92 1xpvA9 ALA 43 HB3 -0.43 -0.01 0.07 -0.04 1.41 1.00 1xpvA9 TYR 44 H -0.08 0.73 -0.09 -0.55 8.29 8.30 1xpvA9 TYR 44 HA -0.06 0.17 0.79 -0.75 4.56 4.71 1xpvA9 TYR 44 HB2 -0.11 -0.02 0.08 -0.04 3.06 2.97 1xpvA9 TYR 44 HB3 -0.09 -0.04 -0.51 -0.04 2.98 2.30 1xpvA9 TYR 44 HD2 -0.19 -0.04 -0.06 -0.04 7.15 6.83 1xpvA9 TYR 44 HE2 -0.53 -0.03 -0.07 -0.04 6.85 6.18 1xpvA9 GLY 45 H 0.11 0.07 0.11 -0.55 8.43 8.17 1xpvA9 GLY 45 HA2 0.02 -0.11 0.41 -0.51 4.01 3.81 1xpvA9 GLY 45 HA3 0.02 0.15 0.42 -0.51 4.01 4.09 1xpvA9 LEU 46 H 0.02 0.37 0.41 -0.55 8.37 8.62 1xpvA9 LEU 46 HA -0.03 0.04 0.55 -0.75 4.35 4.15 1xpvA9 LEU 46 HB2 0.01 0.09 0.20 -0.04 1.64 1.90 1xpvA9 LEU 46 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1xpvA9 LEU 46 HG 0.01 0.01 0.05 -0.04 1.64 1.66 1xpvA9 LEU 46 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 1xpvA9 LEU 46 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1xpvA9 ARG 47 H 0.05 0.62 -0.24 -0.55 8.46 8.35 1xpvA9 ARG 47 HA 0.02 0.14 0.56 -0.75 4.34 4.30 1xpvA9 ARG 47 HB2 0.18 0.08 0.08 -0.04 1.90 2.20 1xpvA9 ARG 47 HB3 0.11 0.00 0.08 -0.04 1.80 1.94 1xpvA9 ARG 47 HG2 0.08 -0.03 0.02 -0.04 1.67 1.69 1xpvA9 ARG 47 HG3 0.07 -0.07 -0.12 -0.04 1.67 1.51 1xpvA9 ARG 47 HD2 0.05 -0.01 0.07 -0.04 3.22 3.28 1xpvA9 ARG 47 HD3 0.08 0.14 0.09 -0.04 3.22 3.49 1xpvA9 VAL 48 H -0.08 0.29 -1.10 -0.55 8.24 6.81 1xpvA9 VAL 48 HA -0.12 -0.07 0.18 -0.75 4.13 3.36 1xpvA9 VAL 48 HB -0.12 0.12 0.03 -0.04 2.12 2.10 1xpvA9 VAL 48 HG13 -0.12 -0.03 -0.20 -0.04 0.97 0.58 1xpvA9 VAL 48 HG23 -0.02 -0.08 -0.02 -0.04 0.95 0.80 1xpvA9 PRO 49 HA -0.12 0.35 0.56 -0.51 4.44 4.71 1xpvA9 PRO 49 HB2 -0.31 0.04 0.17 -0.04 2.28 2.14 1xpvA9 PRO 49 HB3 -0.46 -0.07 0.07 -0.04 2.02 1.52 1xpvA9 PRO 49 HG2 -1.12 0.01 0.06 -0.04 2.03 0.94 1xpvA9 PRO 49 HG3 -0.94 -0.08 0.01 -0.04 2.03 0.99 1xpvA9 PRO 49 HD2 -0.24 0.09 -0.18 -0.04 3.68 3.31 1xpvA9 PRO 49 HD3 -0.29 0.02 0.05 -0.04 3.65 3.39 1xpvA9 VAL 50 H -0.07 0.53 0.27 -0.55 8.24 8.42 1xpvA9 VAL 50 HA 0.06 0.23 0.92 -0.75 4.13 4.58 1xpvA9 VAL 50 HB -0.39 0.02 0.10 -0.04 2.12 1.81 1xpvA9 VAL 50 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.87 1xpvA9 VAL 50 HG23 0.04 -0.05 -0.15 -0.04 0.95 0.75 1xpvA9 LEU 51 H 0.01 0.40 0.14 -0.55 8.37 8.38 1xpvA9 LEU 51 HA -0.04 0.10 0.86 -0.75 4.35 4.52 1xpvA9 LEU 51 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 1xpvA9 LEU 51 HB3 -0.41 -0.02 0.13 -0.04 1.64 1.30 1xpvA9 LEU 51 HG 0.17 0.01 -0.11 -0.04 1.64 1.67 1xpvA9 LEU 51 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 1xpvA9 LEU 51 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.60 1xpvA9 ARG 52 H 0.01 0.52 0.42 -0.55 8.46 8.86 1xpvA9 ARG 52 HA 0.38 0.27 1.19 -0.75 4.34 5.42 1xpvA9 ARG 52 HB2 0.25 0.02 0.17 -0.04 1.90 2.30 1xpvA9 ARG 52 HB3 0.37 -0.05 0.02 -0.04 1.80 2.09 1xpvA9 ARG 52 HG2 -0.38 0.05 0.10 -0.04 1.67 1.40 1xpvA9 ARG 52 HG3 -0.04 -0.09 0.01 -0.04 1.67 1.51 1xpvA9 ARG 52 HD2 0.24 -0.00 -0.05 -0.04 3.22 3.37 1xpvA9 ARG 52 HD3 -0.05 -0.08 -0.09 -0.04 3.22 2.96 1xpvA9 ASP 53 H 0.23 0.39 0.37 -0.55 8.40 8.85 1xpvA9 ASP 53 HA 0.07 0.23 1.01 -0.75 4.63 5.19 1xpvA9 ASP 53 HB2 -0.09 -0.15 0.10 -0.04 2.71 2.53 1xpvA9 ASP 53 HB3 -0.17 0.11 0.01 -0.04 2.70 2.61 1xpvA9 PRO 54 HA 0.05 0.11 0.51 -0.51 4.44 4.61 1xpvA9 PRO 54 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1xpvA9 PRO 54 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1xpvA9 PRO 54 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 1xpvA9 PRO 54 HG3 0.01 0.21 -0.03 -0.04 2.03 2.17 1xpvA9 PRO 54 HD2 -0.04 0.06 0.17 -0.04 3.68 3.82 1xpvA9 PRO 54 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 1xpvA9 MET 55 H -0.02 0.05 -0.20 -0.55 8.47 7.75 1xpvA9 MET 55 HA -0.01 0.10 0.41 -0.75 4.52 4.27 1xpvA9 MET 55 HB2 -0.08 -0.11 0.02 -0.04 2.15 1.94 1xpvA9 MET 55 HB3 -0.04 0.11 -0.08 -0.04 2.03 1.97 1xpvA9 MET 55 HG2 -0.06 -0.08 -0.06 -0.04 2.63 2.39 1xpvA9 MET 55 HG3 -0.08 0.11 -0.23 -0.04 2.56 2.32 1xpvA9 MET 55 HE3 -0.04 0.00 -0.04 -0.04 2.10 1.99 1xpvA9 GLY 56 H 0.03 -0.09 -0.21 -0.55 8.43 7.61 1xpvA9 GLY 56 HA2 0.08 0.04 0.21 -0.51 4.01 3.83 1xpvA9 GLY 56 HA3 0.05 0.20 0.88 -0.51 4.01 4.63 1xpvA9 ARG 57 H 0.13 0.08 0.23 -0.55 8.46 8.34 1xpvA9 ARG 57 HA 0.19 0.20 0.83 -0.75 4.34 4.81 1xpvA9 ARG 57 HB2 0.05 -0.03 -0.07 -0.04 1.90 1.81 1xpvA9 ARG 57 HB3 0.27 0.05 0.09 -0.04 1.80 2.17 1xpvA9 ARG 57 HG2 0.05 0.25 -0.79 -0.04 1.67 1.14 1xpvA9 ARG 57 HG3 -0.06 -0.09 -0.28 -0.04 1.67 1.21 1xpvA9 ARG 57 HD2 -0.12 0.15 -0.09 -0.04 3.22 3.11 1xpvA9 ARG 57 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.14 1xpvA9 GLU 58 H 0.37 0.23 0.21 -0.55 8.60 8.87 1xpvA9 GLU 58 HA 0.38 0.33 1.05 -0.75 4.29 5.30 1xpvA9 GLU 58 HB2 0.17 -0.05 -0.03 -0.04 2.09 2.14 1xpvA9 GLU 58 HB3 0.14 0.03 -0.02 -0.04 1.99 2.10 1xpvA9 GLU 58 HG2 0.29 0.11 -0.06 -0.04 2.34 2.63 1xpvA9 GLU 58 HG3 0.22 -0.05 -0.31 -0.04 2.34 2.16 1xpvA9 LEU 59 H -0.23 0.42 0.27 -0.55 8.37 8.28 1xpvA9 LEU 59 HA -0.45 0.10 0.91 -0.75 4.35 4.15 1xpvA9 LEU 59 HB2 -3.19 0.02 -0.15 -0.04 1.64 -1.72 1xpvA9 LEU 59 HB3 -1.10 -0.01 0.09 -0.04 1.64 0.58 1xpvA9 LEU 59 HG -0.23 0.16 -0.05 -0.04 1.64 1.48 1xpvA9 LEU 59 HD13 -0.50 -0.00 0.08 -0.04 0.93 0.47 1xpvA9 LEU 59 HD23 -0.41 -0.02 -0.03 -0.04 0.89 0.38 1xpvA9 ASP 60 H -0.16 0.08 0.12 -0.55 8.40 7.89 1xpvA9 ASP 60 HA -0.04 0.04 0.36 -0.75 4.63 4.24 1xpvA9 ASP 60 HB2 -0.11 -0.03 0.14 -0.04 2.71 2.68 1xpvA9 ASP 60 HB3 -0.20 0.17 -0.09 -0.04 2.70 2.54 1xpvA9 TRP 61 H 0.03 0.03 0.18 -0.55 7.97 7.66 1xpvA9 TRP 61 HA -0.37 0.32 0.58 -0.75 4.62 4.40 1xpvA9 TRP 61 HB2 -0.17 0.21 0.14 -0.04 3.23 3.37 1xpvA9 TRP 61 HB3 -0.18 -0.10 0.19 -0.04 3.23 3.10 1xpvA9 TRP 61 HD1 -0.13 -0.01 0.03 -0.04 7.22 7.07 1xpvA9 TRP 61 HE1 -0.10 -0.06 -0.00 -0.04 10.20 10.00 1xpvA9 TRP 61 HE3 -0.43 0.15 0.13 -0.04 7.59 7.41 1xpvA9 TRP 61 HZ2 -0.06 -0.08 0.01 -0.04 7.44 7.27 1xpvA9 TRP 61 HZ3 0.08 -0.09 0.01 -0.04 7.13 7.10 1xpvA9 TRP 61 HH2 -0.00 -0.05 0.01 -0.04 7.19 7.10 1xpvA9 PRO 62 HA -1.75 0.06 0.57 -0.51 4.44 2.80 1xpvA9 PRO 62 HB2 -0.49 0.02 0.02 -0.04 2.28 1.79 1xpvA9 PRO 62 HB3 -0.84 0.01 0.08 -0.04 2.02 1.23 1xpvA9 PRO 62 HG2 -0.30 0.03 0.10 -0.04 2.03 1.81 1xpvA9 PRO 62 HG3 -0.34 0.03 0.08 -0.04 2.03 1.76 1xpvA9 PRO 62 HD2 -0.28 -0.04 0.12 -0.04 3.68 3.44 1xpvA9 PRO 62 HD3 -0.22 0.10 0.21 -0.04 3.65 3.70 1xpvA9 PHE 63 H -0.73 0.25 0.24 -0.55 8.34 7.55 1xpvA9 PHE 63 HA -0.20 0.10 0.56 -0.75 4.62 4.32 1xpvA9 PHE 63 HB2 -0.14 -0.12 0.06 -0.04 3.15 2.91 1xpvA9 PHE 63 HB3 -0.20 0.09 -0.15 -0.04 3.06 2.76 1xpvA9 PHE 63 HD2 -0.22 -0.05 -0.17 -0.04 7.28 6.80 1xpvA9 PHE 63 HE2 0.02 -0.11 0.03 -0.04 7.38 7.28 1xpvA9 PHE 63 HZ 0.28 -0.16 0.04 -0.04 7.32 7.44 1xpvA9 ASP 64 H 0.08 0.08 0.12 -0.55 8.40 8.13 1xpvA9 ASP 64 HA 0.03 0.33 1.00 -0.75 4.63 5.24 1xpvA9 ASP 64 HB2 0.00 -0.23 0.08 -0.04 2.71 2.52 1xpvA9 ASP 64 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.86 1xpvA9 ALA 65 H -0.00 0.20 0.21 -0.55 8.40 8.26 1xpvA9 ALA 65 HA -0.04 0.23 0.64 -0.75 4.34 4.42 1xpvA9 ALA 65 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1xpvA9 PRO 66 HA 0.00 0.19 0.55 -0.51 4.44 4.68 1xpvA9 PRO 66 HB2 0.01 0.08 -0.00 -0.04 2.28 2.32 1xpvA9 PRO 66 HB3 0.00 0.10 0.10 -0.04 2.02 2.18 1xpvA9 PRO 66 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1xpvA9 PRO 66 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 1xpvA9 PRO 66 HD2 -0.00 -0.08 0.21 -0.04 3.68 3.76 1xpvA9 PRO 66 HD3 -0.00 0.18 0.25 -0.04 3.65 4.03 1xpvA9 ARG 67 H 0.00 -0.00 -0.43 -0.55 8.46 7.48 1xpvA9 ARG 67 HA 0.04 0.21 0.55 -0.75 4.34 4.39 1xpvA9 ARG 67 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 1xpvA9 ARG 67 HB3 0.03 -0.07 -0.01 -0.04 1.80 1.70 1xpvA9 ARG 67 HG2 0.03 0.07 0.02 -0.04 1.67 1.75 1xpvA9 ARG 67 HG3 0.03 0.05 0.04 -0.04 1.67 1.74 1xpvA9 ARG 67 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.09 1xpvA9 ARG 67 HD3 -0.01 0.07 -0.01 -0.04 3.22 3.23 1xpvA9 LEU 68 H -0.03 0.22 -0.36 -0.55 8.37 7.66 1xpvA9 LEU 68 HA -0.02 0.13 0.55 -0.75 4.35 4.26 1xpvA9 LEU 68 HB2 -0.38 0.09 0.13 -0.04 1.64 1.44 1xpvA9 LEU 68 HB3 -0.16 0.07 0.14 -0.04 1.64 1.64 1xpvA9 LEU 68 HG -0.15 -0.03 0.01 -0.04 1.64 1.43 1xpvA9 LEU 68 HD13 -1.30 0.00 -0.06 -0.04 0.93 -0.46 1xpvA9 LEU 68 HD23 -0.16 -0.01 -0.20 -0.04 0.89 0.48 1xpvA9 ARG 69 H 0.01 0.44 -0.09 -0.55 8.46 8.27 1xpvA9 ARG 69 HA 0.04 0.12 0.46 -0.75 4.34 4.20 1xpvA9 ARG 69 HB2 0.00 0.08 0.20 -0.04 1.90 2.15 1xpvA9 ARG 69 HB3 0.01 -0.08 0.18 -0.04 1.80 1.88 1xpvA9 ARG 69 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1xpvA9 ARG 69 HG3 0.01 -0.07 -0.27 -0.04 1.67 1.30 1xpvA9 ARG 69 HD2 0.01 -0.10 0.05 -0.04 3.22 3.13 1xpvA9 ARG 69 HD3 0.00 0.33 0.12 -0.04 3.22 3.63 1xpvA9 ALA 70 H 0.05 0.36 -0.25 -0.55 8.40 8.01 1xpvA9 ALA 70 HA 0.02 0.04 0.32 -0.75 4.34 3.97 1xpvA9 ALA 70 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1xpvA9 TRP 71 H 0.24 0.15 -0.81 -0.55 7.97 7.01 1xpvA9 TRP 71 HA -0.00 0.07 0.44 -0.75 4.62 4.38 1xpvA9 TRP 71 HB2 0.00 0.04 0.09 -0.04 3.23 3.32 1xpvA9 TRP 71 HB3 -0.03 0.14 0.10 -0.04 3.23 3.41 1xpvA9 TRP 71 HD1 0.02 -0.03 0.00 -0.04 7.22 7.18 1xpvA9 TRP 71 HE1 0.04 0.06 -0.07 -0.04 10.20 10.19 1xpvA9 TRP 71 HE3 -0.05 0.13 -0.16 -0.04 7.59 7.47 1xpvA9 TRP 71 HZ2 0.05 -0.12 -0.72 -0.04 7.44 6.60 1xpvA9 TRP 71 HZ3 -0.04 -0.03 -0.22 -0.04 7.13 6.80 1xpvA9 TRP 71 HH2 0.01 -0.07 -0.60 -0.04 7.19 6.50 1xpvA9 LEU 72 H 0.16 0.34 -0.18 -0.55 8.37 8.15 1xpvA9 LEU 72 HA -0.27 -0.00 0.42 -0.75 4.35 3.75 1xpvA9 LEU 72 HB2 0.03 0.12 0.27 -0.04 1.64 2.02 1xpvA9 LEU 72 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 1xpvA9 LEU 72 HG 0.30 0.07 0.04 -0.04 1.64 2.00 1xpvA9 LEU 72 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 1xpvA9 LEU 72 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1xpvA9 ASP 73 H -0.04 0.58 -0.16 -0.55 8.40 8.24 1xpvA9 ASP 73 HA -0.08 0.06 0.45 -0.75 4.63 4.30 1xpvA9 ASP 73 HB2 -0.03 0.04 0.06 -0.04 2.71 2.73 1xpvA9 ASP 73 HB3 -0.05 -0.00 -0.03 -0.04 2.70 2.58 1xpvA9 ALA 74 H -0.19 0.14 -1.00 -0.55 8.40 6.80 1xpvA9 ALA 74 HA -0.10 0.08 0.64 -0.75 4.34 4.21 1xpvA9 ALA 74 HB3 -0.13 -0.01 0.12 -0.04 1.41 1.35 1xpvA9 ALA 75 H -0.37 0.27 -0.25 -0.55 8.40 7.49 1xpvA9 ALA 75 HA -0.38 -0.09 0.32 -0.75 4.34 3.44 1xpvA9 ALA 75 HB3 -0.33 0.03 0.11 -0.04 1.41 1.18 1xpvA9 PRO 76 HA -0.04 0.07 0.45 -0.51 4.44 4.41 1xpvA9 PRO 76 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 1xpvA9 PRO 76 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1xpvA9 PRO 76 HG2 -0.05 0.11 -0.03 -0.04 2.03 2.02 1xpvA9 PRO 76 HG3 -0.06 -0.00 0.02 -0.04 2.03 1.95 1xpvA9 PRO 76 HD2 -0.13 0.09 -0.76 -0.04 3.68 2.85 1xpvA9 PRO 76 HD3 -0.15 0.18 0.10 -0.04 3.65 3.74 1xpvA9 HIS 77 H 0.02 0.11 0.05 -0.55 8.41 8.04 1xpvA9 HIS 77 HA -0.03 -0.05 0.38 -0.75 4.63 4.18 1xpvA9 HIS 77 HB2 -0.04 -0.00 -0.36 -0.04 3.26 2.82 1xpvA9 HIS 77 HB3 -0.04 0.22 0.33 -0.04 3.20 3.66 1xpvA9 HIS 77 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.89 1xpvA9 HIS 77 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 1xpvA9 ALA 78 H 0.03 0.51 -0.90 -0.55 8.40 7.49 1xpvA9 ALA 78 HA 0.01 0.02 0.10 -0.75 4.34 3.72 1xpvA9 ALA 78 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41