============================================================================= 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 2.894 3.642 7.557 -99.200 -91.000 HIS 12 0.900 -15.225 -2.166 4.006 -99.200 -91.000 PHE 29 1.000 1.615 -5.004 0.338 -99.200 -91.000 PHE 30 1.000 9.710 -4.871 2.682 -99.200 -91.000 PHE 33 1.000 1.593 -5.323 11.745 -99.200 -91.000 TYR 44 0.840 1.038 7.547 8.303 -99.200 -91.000 TRP 61 1.040 -8.593 6.170 2.368 -99.200 -91.000 TRP6 61 1.020 -8.939 3.964 1.642 -99.200 -91.000 PHE 63 1.000 -5.645 3.782 -2.615 -99.200 -91.000 TRP 71 1.040 1.224 7.192 -7.365 -99.200 -91.000 TRP6 71 1.020 2.021 5.730 -5.710 -99.200 -91.000 HIS 77 0.900 11.367 4.115 -17.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA16 MET 1 HA -0.03 0.01 0.21 -0.75 4.52 3.97 1xpvA16 MET 1 HB2 0.00 -0.06 0.09 -0.04 2.15 2.15 1xpvA16 MET 1 HB3 -0.03 -0.02 -0.07 -0.04 2.03 1.87 1xpvA16 MET 1 HG2 -0.02 0.00 0.02 -0.04 2.63 2.60 1xpvA16 MET 1 HG3 -0.01 0.04 0.06 -0.04 2.56 2.60 1xpvA16 MET 1 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 1xpvA16 ALA 2 H -0.02 0.10 0.13 -0.55 8.40 8.07 1xpvA16 ALA 2 HA -0.20 0.22 0.84 -0.75 4.34 4.45 1xpvA16 ALA 2 HB3 -0.56 -0.03 0.07 -0.04 1.41 0.85 1xpvA16 LEU 3 H -0.02 0.10 0.31 -0.55 8.37 8.21 1xpvA16 LEU 3 HA 0.03 0.26 0.91 -0.75 4.35 4.79 1xpvA16 LEU 3 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1xpvA16 LEU 3 HB3 -0.07 -0.09 0.07 -0.04 1.64 1.51 1xpvA16 LEU 3 HG 0.01 0.05 -0.25 -0.04 1.64 1.41 1xpvA16 LEU 3 HD13 0.02 0.03 -0.13 -0.04 0.93 0.82 1xpvA16 LEU 3 HD23 0.12 0.02 -0.18 -0.04 0.89 0.81 1xpvA16 THR 4 H -0.04 0.36 0.19 -0.55 8.28 8.25 1xpvA16 THR 4 HA -0.04 0.31 0.83 -0.75 4.39 4.73 1xpvA16 THR 4 HB -0.04 0.07 0.10 -0.04 4.32 4.40 1xpvA16 THR 4 HG23 -0.33 -0.03 -0.11 -0.04 1.22 0.71 1xpvA16 LEU 5 H -0.22 0.32 0.13 -0.55 8.37 8.05 1xpvA16 LEU 5 HA -0.16 0.53 1.20 -0.75 4.35 5.17 1xpvA16 LEU 5 HB2 -0.29 0.01 -0.07 -0.04 1.64 1.25 1xpvA16 LEU 5 HB3 -0.54 -0.07 0.05 -0.04 1.64 1.04 1xpvA16 LEU 5 HG -0.10 0.04 -0.37 -0.04 1.64 1.16 1xpvA16 LEU 5 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 1xpvA16 LEU 5 HD23 -0.16 -0.03 -0.14 -0.04 0.89 0.52 1xpvA16 TYR 6 H -0.06 0.39 0.27 -0.55 8.29 8.35 1xpvA16 TYR 6 HA -0.13 0.07 0.61 -0.75 4.56 4.35 1xpvA16 TYR 6 HB2 -0.35 0.24 0.36 -0.04 3.06 3.27 1xpvA16 TYR 6 HB3 -0.21 -0.14 0.07 -0.04 2.98 2.67 1xpvA16 TYR 6 HD2 -0.22 0.05 -0.05 -0.04 7.15 6.88 1xpvA16 TYR 6 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.75 1xpvA16 GLN 7 H -0.00 0.65 0.51 -0.55 8.47 9.08 1xpvA16 GLN 7 HA -0.01 0.12 0.63 -0.75 4.36 4.34 1xpvA16 GLN 7 HB2 0.02 -0.09 0.04 -0.04 2.15 2.08 1xpvA16 GLN 7 HB3 -0.02 0.15 -0.21 -0.04 2.02 1.90 1xpvA16 GLN 7 HG2 -0.10 0.12 -0.01 -0.04 2.40 2.36 1xpvA16 GLN 7 HG3 -0.01 -0.10 -0.21 -0.04 2.39 2.03 1xpvA16 GLN 7 HE21 0.20 -0.07 -0.16 -0.04 6.97 6.90 1xpvA16 GLN 7 HE22 0.13 -0.00 -0.11 -0.04 7.69 7.66 1xpvA16 ARG 8 H 0.03 0.27 0.10 -0.55 8.46 8.31 1xpvA16 ARG 8 HA 0.19 0.04 0.79 -0.75 4.34 4.61 1xpvA16 ARG 8 HB2 0.08 -0.03 -0.17 -0.04 1.90 1.73 1xpvA16 ARG 8 HB3 0.03 0.05 0.09 -0.04 1.80 1.93 1xpvA16 ARG 8 HG2 0.06 0.03 -0.09 -0.04 1.67 1.63 1xpvA16 ARG 8 HG3 0.09 -0.13 0.06 -0.04 1.67 1.65 1xpvA16 ARG 8 HD2 0.03 0.00 -0.09 -0.04 3.22 3.13 1xpvA16 ARG 8 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 1xpvA16 ASP 9 H 0.13 0.09 0.07 -0.55 8.40 8.15 1xpvA16 ASP 9 HA 0.05 0.05 0.34 -0.75 4.63 4.31 1xpvA16 ASP 9 HB2 0.03 -0.04 -0.16 -0.04 2.71 2.49 1xpvA16 ASP 9 HB3 0.02 0.17 -0.10 -0.04 2.70 2.76 1xpvA16 ASP 10 H 0.03 0.13 0.11 -0.55 8.40 8.11 1xpvA16 ASP 10 HA 0.03 0.08 0.48 -0.75 4.63 4.46 1xpvA16 ASP 10 HB2 0.02 -0.02 0.17 -0.04 2.71 2.83 1xpvA16 ASP 10 HB3 0.01 0.01 0.23 -0.04 2.70 2.91 1xpvA16 CYS 11 H 0.01 0.27 0.32 -0.55 8.50 8.55 1xpvA16 CYS 11 HA 0.02 0.24 0.94 -0.75 4.58 5.03 1xpvA16 CYS 11 HB2 -0.01 0.34 0.04 -0.04 2.97 3.30 1xpvA16 CYS 11 HB3 -0.04 -0.21 0.04 -0.04 2.97 2.72 1xpvA16 HIS 12 H 0.11 0.20 0.20 -0.55 8.41 8.37 1xpvA16 HIS 12 HA 0.02 0.17 0.64 -0.75 4.63 4.70 1xpvA16 HIS 12 HB2 0.01 0.06 0.15 -0.04 3.26 3.45 1xpvA16 HIS 12 HB3 0.02 0.00 0.17 -0.04 3.20 3.34 1xpvA16 HIS 12 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 1xpvA16 HIS 12 HE1 0.07 0.04 -0.02 -0.04 7.75 7.79 1xpvA16 LEU 13 H 0.04 0.13 0.12 -0.55 8.37 8.13 1xpvA16 LEU 13 HA 0.03 0.10 0.36 -0.75 4.35 4.09 1xpvA16 LEU 13 HB2 -0.15 -0.03 0.18 -0.04 1.64 1.60 1xpvA16 LEU 13 HB3 -0.37 0.03 0.04 -0.04 1.64 1.30 1xpvA16 LEU 13 HG -1.84 0.05 0.06 -0.04 1.64 -0.13 1xpvA16 LEU 13 HD13 0.29 -0.01 0.06 -0.04 0.93 1.23 1xpvA16 LEU 13 HD23 -0.56 0.01 0.08 -0.04 0.89 0.37 1xpvA16 CYS 14 H -0.09 -0.05 -0.68 -0.55 8.50 7.13 1xpvA16 CYS 14 HA -0.14 0.19 0.51 -0.75 4.58 4.38 1xpvA16 CYS 14 HB2 -0.03 0.02 0.07 -0.04 2.97 2.99 1xpvA16 CYS 14 HB3 -0.02 0.05 0.00 -0.04 2.97 2.96 1xpvA16 ASP 15 H -0.00 0.31 -0.05 -0.55 8.40 8.11 1xpvA16 ASP 15 HA 0.02 0.00 0.38 -0.75 4.63 4.28 1xpvA16 ASP 15 HB2 -0.11 0.09 0.40 -0.04 2.71 3.05 1xpvA16 ASP 15 HB3 -0.15 -0.00 0.06 -0.04 2.70 2.56 1xpvA16 GLN 16 H 0.17 0.77 -0.09 -0.55 8.47 8.77 1xpvA16 GLN 16 HA 0.18 -0.01 0.37 -0.75 4.36 4.15 1xpvA16 GLN 16 HB2 0.50 0.05 0.04 -0.04 2.15 2.71 1xpvA16 GLN 16 HB3 0.49 0.05 -0.03 -0.04 2.02 2.49 1xpvA16 GLN 16 HG2 0.22 -0.03 0.03 -0.04 2.40 2.59 1xpvA16 GLN 16 HG3 0.47 -0.05 -0.02 -0.04 2.39 2.75 1xpvA16 GLN 16 HE21 0.24 -0.04 -0.03 -0.04 6.97 7.10 1xpvA16 GLN 16 HE22 0.12 0.01 -0.00 -0.04 7.69 7.77 1xpvA16 ALA 17 H 0.28 0.24 -0.53 -0.55 8.40 7.85 1xpvA16 ALA 17 HA 0.76 0.09 0.52 -0.75 4.34 4.96 1xpvA16 ALA 17 HB3 0.35 0.04 0.16 -0.04 1.41 1.92 1xpvA16 VAL 18 H 0.11 0.83 0.12 -0.55 8.24 8.75 1xpvA16 VAL 18 HA 0.05 0.03 0.39 -0.75 4.13 3.85 1xpvA16 VAL 18 HB 0.07 0.07 0.13 -0.04 2.12 2.34 1xpvA16 VAL 18 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.94 1xpvA16 VAL 18 HG23 0.07 0.02 -0.04 -0.04 0.95 0.96 1xpvA16 GLU 19 H 0.10 0.67 -0.27 -0.55 8.60 8.55 1xpvA16 GLU 19 HA 0.04 -0.01 0.39 -0.75 4.29 3.96 1xpvA16 GLU 19 HB2 0.08 0.19 0.15 -0.04 2.09 2.47 1xpvA16 GLU 19 HB3 0.08 0.03 0.01 -0.04 1.99 2.07 1xpvA16 GLU 19 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 1xpvA16 GLU 19 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 1xpvA16 ALA 20 H 0.10 0.55 -0.16 -0.55 8.40 8.34 1xpvA16 ALA 20 HA -0.01 -0.08 0.35 -0.75 4.34 3.85 1xpvA16 ALA 20 HB3 -0.08 0.07 0.01 -0.04 1.41 1.37 1xpvA16 LEU 21 H -0.03 0.46 -0.36 -0.55 8.37 7.89 1xpvA16 LEU 21 HA -0.10 0.04 0.37 -0.75 4.35 3.92 1xpvA16 LEU 21 HB2 -0.02 0.08 0.18 -0.04 1.64 1.84 1xpvA16 LEU 21 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 1xpvA16 LEU 21 HG -0.21 0.03 -0.06 -0.04 1.64 1.36 1xpvA16 LEU 21 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 1xpvA16 LEU 21 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.59 1xpvA16 ALA 22 H 0.04 0.78 0.06 -0.55 8.40 8.73 1xpvA16 ALA 22 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1xpvA16 ALA 22 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1xpvA16 GLN 23 H 0.01 0.77 -0.15 -0.55 8.47 8.55 1xpvA16 GLN 23 HA 0.01 -0.01 0.38 -0.75 4.36 3.99 1xpvA16 GLN 23 HB2 -0.00 0.09 0.19 -0.04 2.15 2.39 1xpvA16 GLN 23 HB3 -0.00 -0.11 0.01 -0.04 2.02 1.88 1xpvA16 GLN 23 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 1xpvA16 GLN 23 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 1xpvA16 GLN 23 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1xpvA16 GLN 23 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.63 1xpvA16 ALA 24 H -0.02 0.69 -0.11 -0.55 8.40 8.41 1xpvA16 ALA 24 HA -0.01 -0.04 0.43 -0.75 4.34 3.98 1xpvA16 ALA 24 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 1xpvA16 ARG 25 H 0.01 0.25 -0.95 -0.55 8.46 7.21 1xpvA16 ARG 25 HA 0.01 0.03 0.31 -0.75 4.34 3.94 1xpvA16 ARG 25 HB2 0.00 0.10 -0.34 -0.04 1.90 1.62 1xpvA16 ARG 25 HB3 0.00 -0.07 0.22 -0.04 1.80 1.92 1xpvA16 ARG 25 HG2 0.01 0.17 0.08 -0.04 1.67 1.89 1xpvA16 ARG 25 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.58 1xpvA16 ARG 25 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 1xpvA16 ARG 25 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 1xpvA16 ALA 26 H 0.02 0.38 -0.19 -0.55 8.40 8.07 1xpvA16 ALA 26 HA 0.02 0.08 0.26 -0.75 4.34 3.95 1xpvA16 ALA 26 HB3 0.05 -0.03 -0.03 -0.04 1.41 1.36 1xpvA16 GLY 27 H 0.09 0.10 -0.13 -0.55 8.43 7.93 1xpvA16 GLY 27 HA2 0.00 -0.01 0.17 -0.51 4.01 3.66 1xpvA16 GLY 27 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 1xpvA16 ALA 28 H -0.05 0.20 0.15 -0.55 8.40 8.15 1xpvA16 ALA 28 HA -0.31 0.14 0.83 -0.75 4.34 4.25 1xpvA16 ALA 28 HB3 -0.16 0.01 0.06 -0.04 1.41 1.27 1xpvA16 PHE 29 H -0.65 0.27 0.21 -0.55 8.34 7.62 1xpvA16 PHE 29 HA -0.48 0.05 0.55 -0.75 4.62 3.99 1xpvA16 PHE 29 HB2 -0.14 0.07 -0.05 -0.04 3.15 2.99 1xpvA16 PHE 29 HB3 -0.13 0.17 -0.16 -0.04 3.06 2.89 1xpvA16 PHE 29 HD2 -0.07 0.10 -0.61 -0.04 7.28 6.65 1xpvA16 PHE 29 HE2 -0.05 -0.00 -0.14 -0.04 7.38 7.16 1xpvA16 PHE 29 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.14 1xpvA16 PHE 30 H 0.04 0.71 0.24 -0.55 8.34 8.78 1xpvA16 PHE 30 HA 0.01 0.11 0.92 -0.75 4.62 4.90 1xpvA16 PHE 30 HB2 -0.00 0.13 0.16 -0.04 3.15 3.40 1xpvA16 PHE 30 HB3 -0.02 -0.01 -0.01 -0.04 3.06 2.98 1xpvA16 PHE 30 HD2 -0.00 0.06 -0.04 -0.04 7.28 7.26 1xpvA16 PHE 30 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1xpvA16 PHE 30 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1xpvA16 SER 31 H 0.09 0.15 0.17 -0.55 8.46 8.33 1xpvA16 SER 31 HA -0.02 0.22 0.87 -0.75 4.49 4.81 1xpvA16 SER 31 HB2 -0.08 -0.03 0.13 -0.04 3.95 3.93 1xpvA16 SER 31 HB3 -0.32 -0.01 -0.07 -0.04 3.93 3.48 1xpvA16 VAL 32 H -0.29 0.35 0.11 -0.55 8.24 7.87 1xpvA16 VAL 32 HA -0.28 0.17 0.96 -0.75 4.13 4.23 1xpvA16 VAL 32 HB -0.57 -0.00 -0.04 -0.04 2.12 1.47 1xpvA16 VAL 32 HG13 0.13 0.00 -0.14 -0.04 0.97 0.93 1xpvA16 VAL 32 HG23 -0.18 0.05 -0.26 -0.04 0.95 0.51 1xpvA16 PHE 33 H 0.06 0.19 0.17 -0.55 8.34 8.21 1xpvA16 PHE 33 HA 0.08 0.46 1.08 -0.75 4.62 5.49 1xpvA16 PHE 33 HB2 0.05 0.05 0.20 -0.04 3.15 3.42 1xpvA16 PHE 33 HB3 0.05 -0.11 0.14 -0.04 3.06 3.10 1xpvA16 PHE 33 HD2 0.04 -0.01 0.03 -0.04 7.28 7.30 1xpvA16 PHE 33 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 1xpvA16 PHE 33 HZ 0.03 0.02 -0.04 -0.04 7.32 7.28 1xpvA16 ILE 34 H 0.19 0.35 0.20 -0.55 8.25 8.44 1xpvA16 ILE 34 HA 0.17 0.11 0.49 -0.75 4.18 4.20 1xpvA16 ILE 34 HB 0.09 -0.03 -0.14 -0.04 1.89 1.78 1xpvA16 ILE 34 HG12 0.07 0.03 -0.14 -0.04 1.49 1.41 1xpvA16 ILE 34 HG13 0.08 -0.04 -0.28 -0.04 1.21 0.93 1xpvA16 ILE 34 HG23 0.12 0.03 -0.10 -0.04 0.93 0.93 1xpvA16 ILE 34 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 1xpvA16 ASP 35 H 0.17 0.00 -0.22 -0.55 8.40 7.80 1xpvA16 ASP 35 HA 0.06 0.05 0.29 -0.75 4.63 4.27 1xpvA16 ASP 35 HB2 0.03 0.02 0.04 -0.04 2.71 2.76 1xpvA16 ASP 35 HB3 0.08 -0.04 0.10 -0.04 2.70 2.80 1xpvA16 ASP 36 H 0.03 0.13 0.05 -0.55 8.40 8.06 1xpvA16 ASP 36 HA 0.02 0.01 0.39 -0.75 4.63 4.29 1xpvA16 ASP 36 HB2 0.03 0.01 -0.44 -0.04 2.71 2.26 1xpvA16 ASP 36 HB3 0.04 0.07 0.23 -0.04 2.70 3.00 1xpvA16 ASP 37 H 0.07 0.66 -0.67 -0.55 8.40 7.91 1xpvA16 ASP 37 HA 0.03 0.04 0.46 -0.75 4.63 4.41 1xpvA16 ASP 37 HB2 0.09 0.20 0.13 -0.04 2.71 3.09 1xpvA16 ASP 37 HB3 0.05 -0.27 0.14 -0.04 2.70 2.57 1xpvA16 ALA 38 H 0.01 0.45 0.37 -0.55 8.40 8.69 1xpvA16 ALA 38 HA 0.00 0.06 0.34 -0.75 4.34 3.99 1xpvA16 ALA 38 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1xpvA16 ALA 39 H -0.01 0.12 -0.16 -0.55 8.40 7.81 1xpvA16 ALA 39 HA -0.05 0.10 0.34 -0.75 4.34 3.98 1xpvA16 ALA 39 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1xpvA16 LEU 40 H -0.01 0.14 -0.31 -0.55 8.37 7.64 1xpvA16 LEU 40 HA -0.21 0.09 0.44 -0.75 4.35 3.92 1xpvA16 LEU 40 HB2 0.07 0.20 0.12 -0.04 1.64 1.99 1xpvA16 LEU 40 HB3 0.08 -0.00 0.04 -0.04 1.64 1.72 1xpvA16 LEU 40 HG 0.04 -0.13 0.02 -0.04 1.64 1.52 1xpvA16 LEU 40 HD13 0.19 0.02 -0.00 -0.04 0.93 1.10 1xpvA16 LEU 40 HD23 0.03 0.02 -0.06 -0.04 0.89 0.83 1xpvA16 GLU 41 H -0.00 0.40 -0.25 -0.55 8.60 8.20 1xpvA16 GLU 41 HA 0.03 -0.07 0.45 -0.75 4.29 3.95 1xpvA16 GLU 41 HB2 -0.00 0.05 0.20 -0.04 2.09 2.30 1xpvA16 GLU 41 HB3 0.00 -0.05 -0.03 -0.04 1.99 1.88 1xpvA16 GLU 41 HG2 0.04 0.00 -0.14 -0.04 2.34 2.20 1xpvA16 GLU 41 HG3 0.03 0.01 -0.39 -0.04 2.34 1.95 1xpvA16 SER 42 H -0.04 0.89 0.05 -0.55 8.46 8.81 1xpvA16 SER 42 HA -0.04 0.04 0.38 -0.75 4.49 4.12 1xpvA16 SER 42 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 1xpvA16 SER 42 HB3 -0.06 0.03 -0.09 -0.04 3.93 3.78 1xpvA16 ALA 43 H -0.15 0.33 -0.38 -0.55 8.40 7.65 1xpvA16 ALA 43 HA -0.20 0.03 0.45 -0.75 4.34 3.86 1xpvA16 ALA 43 HB3 -0.48 -0.05 0.09 -0.04 1.41 0.92 1xpvA16 TYR 44 H -0.14 0.51 -0.24 -0.55 8.29 7.87 1xpvA16 TYR 44 HA -0.09 0.17 0.80 -0.75 4.56 4.69 1xpvA16 TYR 44 HB2 -0.16 0.04 0.10 -0.04 3.06 3.00 1xpvA16 TYR 44 HB3 -0.14 -0.03 -0.53 -0.04 2.98 2.25 1xpvA16 TYR 44 HD2 -0.27 -0.01 -0.04 -0.04 7.15 6.79 1xpvA16 TYR 44 HE2 -0.56 -0.04 -0.07 -0.04 6.85 6.14 1xpvA16 GLY 45 H 0.08 0.13 0.14 -0.55 8.43 8.23 1xpvA16 GLY 45 HA2 0.01 -0.10 0.41 -0.51 4.01 3.82 1xpvA16 GLY 45 HA3 -0.00 0.10 0.41 -0.51 4.01 4.00 1xpvA16 LEU 46 H -0.01 0.41 0.44 -0.55 8.37 8.66 1xpvA16 LEU 46 HA -0.07 0.04 0.60 -0.75 4.35 4.17 1xpvA16 LEU 46 HB2 -0.01 0.05 0.18 -0.04 1.64 1.82 1xpvA16 LEU 46 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1xpvA16 LEU 46 HG -0.01 0.01 0.05 -0.04 1.64 1.65 1xpvA16 LEU 46 HD13 -0.04 -0.01 0.10 -0.04 0.93 0.93 1xpvA16 LEU 46 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 1xpvA16 ARG 47 H 0.01 0.68 -0.28 -0.55 8.46 8.31 1xpvA16 ARG 47 HA -0.10 0.15 0.54 -0.75 4.34 4.18 1xpvA16 ARG 47 HB2 0.16 0.04 0.10 -0.04 1.90 2.16 1xpvA16 ARG 47 HB3 0.08 0.00 0.09 -0.04 1.80 1.93 1xpvA16 ARG 47 HG2 0.08 -0.03 0.02 -0.04 1.67 1.70 1xpvA16 ARG 47 HG3 0.05 -0.07 -0.11 -0.04 1.67 1.49 1xpvA16 ARG 47 HD2 0.03 -0.05 0.06 -0.04 3.22 3.22 1xpvA16 ARG 47 HD3 0.07 0.16 0.14 -0.04 3.22 3.55 1xpvA16 VAL 48 H -0.16 0.24 -1.10 -0.55 8.24 6.67 1xpvA16 VAL 48 HA -0.14 -0.04 0.17 -0.75 4.13 3.37 1xpvA16 VAL 48 HB -0.17 0.06 -0.02 -0.04 2.12 1.95 1xpvA16 VAL 48 HG13 -0.10 -0.03 -0.27 -0.04 0.97 0.53 1xpvA16 VAL 48 HG23 -0.03 -0.05 -0.08 -0.04 0.95 0.75 1xpvA16 PRO 49 HA -0.11 0.23 0.49 -0.51 4.44 4.53 1xpvA16 PRO 49 HB2 -0.35 0.08 0.19 -0.04 2.28 2.15 1xpvA16 PRO 49 HB3 -0.45 -0.05 -0.00 -0.04 2.02 1.47 1xpvA16 PRO 49 HG2 -2.19 0.03 0.02 -0.04 2.03 -0.15 1xpvA16 PRO 49 HG3 -1.26 -0.14 -0.13 -0.04 2.03 0.46 1xpvA16 PRO 49 HD2 -0.48 0.09 -0.19 -0.04 3.68 3.06 1xpvA16 PRO 49 HD3 -0.43 -0.02 -0.00 -0.04 3.65 3.16 1xpvA16 VAL 50 H -0.07 0.60 0.17 -0.55 8.24 8.39 1xpvA16 VAL 50 HA 0.08 0.19 0.89 -0.75 4.13 4.54 1xpvA16 VAL 50 HB -0.31 0.02 0.09 -0.04 2.12 1.87 1xpvA16 VAL 50 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 1xpvA16 VAL 50 HG23 -0.00 -0.06 -0.14 -0.04 0.95 0.71 1xpvA16 LEU 51 H 0.07 0.43 0.17 -0.55 8.37 8.49 1xpvA16 LEU 51 HA -0.01 0.21 1.02 -0.75 4.35 4.82 1xpvA16 LEU 51 HB2 0.05 0.10 0.06 -0.04 1.64 1.81 1xpvA16 LEU 51 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1xpvA16 LEU 51 HG -0.09 -0.03 -0.15 -0.04 1.64 1.33 1xpvA16 LEU 51 HD13 -0.18 0.01 -0.10 -0.04 0.93 0.62 1xpvA16 LEU 51 HD23 -0.10 -0.00 -0.14 -0.04 0.89 0.61 1xpvA16 ARG 52 H 0.03 0.56 0.33 -0.55 8.46 8.83 1xpvA16 ARG 52 HA 0.20 0.16 0.97 -0.75 4.34 4.92 1xpvA16 ARG 52 HB2 0.16 0.02 -0.03 -0.04 1.90 2.00 1xpvA16 ARG 52 HB3 0.17 -0.03 -0.15 -0.04 1.80 1.75 1xpvA16 ARG 52 HG2 0.01 0.27 0.20 -0.04 1.67 2.11 1xpvA16 ARG 52 HG3 0.08 -0.02 -0.21 -0.04 1.67 1.47 1xpvA16 ARG 52 HD2 0.35 -0.01 -0.08 -0.04 3.22 3.43 1xpvA16 ARG 52 HD3 0.11 -0.05 -0.07 -0.04 3.22 3.16 1xpvA16 ASP 53 H 0.20 0.26 -0.11 -0.55 8.40 8.20 1xpvA16 ASP 53 HA 0.09 0.23 0.97 -0.75 4.63 5.16 1xpvA16 ASP 53 HB2 0.14 0.38 -0.12 -0.04 2.71 3.07 1xpvA16 ASP 53 HB3 0.01 -0.44 -0.00 -0.04 2.70 2.22 1xpvA16 PRO 54 HA 0.06 0.12 0.57 -0.51 4.44 4.67 1xpvA16 PRO 54 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 1xpvA16 PRO 54 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 1xpvA16 PRO 54 HG2 0.02 0.06 0.15 -0.04 2.03 2.21 1xpvA16 PRO 54 HG3 0.05 0.11 0.14 -0.04 2.03 2.29 1xpvA16 PRO 54 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 1xpvA16 PRO 54 HD3 0.05 0.33 0.28 -0.04 3.65 4.27 1xpvA16 MET 55 H -0.01 0.09 0.13 -0.55 8.47 8.13 1xpvA16 MET 55 HA 0.00 0.24 0.97 -0.75 4.52 4.98 1xpvA16 MET 55 HB2 -0.03 0.06 0.04 -0.04 2.15 2.18 1xpvA16 MET 55 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.92 1xpvA16 MET 55 HG2 -0.02 0.01 0.01 -0.04 2.63 2.58 1xpvA16 MET 55 HG3 -0.05 -0.15 0.09 -0.04 2.56 2.41 1xpvA16 MET 55 HE3 -0.02 -0.02 -0.15 -0.04 2.10 1.87 1xpvA16 GLY 56 H -0.07 -0.06 0.05 -0.55 8.43 7.81 1xpvA16 GLY 56 HA2 -0.29 0.15 0.44 -0.51 4.01 3.80 1xpvA16 GLY 56 HA3 -0.32 0.06 0.28 -0.51 4.01 3.52 1xpvA16 ARG 57 H 0.03 -0.09 -0.74 -0.55 8.46 7.11 1xpvA16 ARG 57 HA 0.15 0.06 0.15 -0.75 4.34 3.94 1xpvA16 ARG 57 HB2 0.38 0.29 0.21 -0.04 1.90 2.73 1xpvA16 ARG 57 HB3 0.24 -0.16 0.16 -0.04 1.80 2.00 1xpvA16 ARG 57 HG2 0.05 -0.00 -0.31 -0.04 1.67 1.37 1xpvA16 ARG 57 HG3 -0.02 0.15 -0.55 -0.04 1.67 1.21 1xpvA16 ARG 57 HD2 0.06 0.01 -0.06 -0.04 3.22 3.18 1xpvA16 ARG 57 HD3 0.13 -0.04 -0.01 -0.04 3.22 3.26 1xpvA16 GLU 58 H 0.31 0.12 0.18 -0.55 8.60 8.67 1xpvA16 GLU 58 HA 0.34 0.24 1.11 -0.75 4.29 5.23 1xpvA16 GLU 58 HB2 0.09 0.12 0.07 -0.04 2.09 2.33 1xpvA16 GLU 58 HB3 0.17 -0.13 0.09 -0.04 1.99 2.08 1xpvA16 GLU 58 HG2 0.13 -0.00 0.04 -0.04 2.34 2.46 1xpvA16 GLU 58 HG3 0.11 -0.02 -0.05 -0.04 2.34 2.34 1xpvA16 LEU 59 H -0.30 0.59 0.32 -0.55 8.37 8.44 1xpvA16 LEU 59 HA -0.60 0.12 0.97 -0.75 4.35 4.08 1xpvA16 LEU 59 HB2 -3.71 0.05 -0.15 -0.04 1.64 -2.21 1xpvA16 LEU 59 HB3 -1.01 -0.01 0.03 -0.04 1.64 0.62 1xpvA16 LEU 59 HG -0.27 0.14 -0.08 -0.04 1.64 1.39 1xpvA16 LEU 59 HD13 -0.72 -0.01 0.06 -0.04 0.93 0.23 1xpvA16 LEU 59 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.35 1xpvA16 ASP 60 H -0.23 0.07 0.11 -0.55 8.40 7.81 1xpvA16 ASP 60 HA -0.07 0.01 0.33 -0.75 4.63 4.15 1xpvA16 ASP 60 HB2 -0.15 -0.02 0.15 -0.04 2.71 2.65 1xpvA16 ASP 60 HB3 -0.25 0.19 -0.08 -0.04 2.70 2.52 1xpvA16 TRP 61 H 0.00 0.02 0.18 -0.55 7.97 7.62 1xpvA16 TRP 61 HA -0.41 0.30 0.59 -0.75 4.62 4.34 1xpvA16 TRP 61 HB2 -0.17 0.21 0.05 -0.04 3.23 3.27 1xpvA16 TRP 61 HB3 -0.19 -0.12 0.17 -0.04 3.23 3.05 1xpvA16 TRP 61 HD1 -0.13 -0.03 0.01 -0.04 7.22 7.03 1xpvA16 TRP 61 HE1 -0.09 -0.07 -0.00 -0.04 10.20 10.00 1xpvA16 TRP 61 HE3 -0.36 0.20 0.17 -0.04 7.59 7.56 1xpvA16 TRP 61 HZ2 -0.04 -0.10 0.02 -0.04 7.44 7.28 1xpvA16 TRP 61 HZ3 0.14 -0.09 -0.00 -0.04 7.13 7.13 1xpvA16 TRP 61 HH2 0.04 -0.15 -0.01 -0.04 7.19 7.03 1xpvA16 PRO 62 HA -1.73 0.07 0.57 -0.51 4.44 2.83 1xpvA16 PRO 62 HB2 -0.49 0.01 0.01 -0.04 2.28 1.77 1xpvA16 PRO 62 HB3 -0.83 0.00 0.08 -0.04 2.02 1.23 1xpvA16 PRO 62 HG2 -0.32 0.02 0.09 -0.04 2.03 1.79 1xpvA16 PRO 62 HG3 -0.35 0.03 0.08 -0.04 2.03 1.75 1xpvA16 PRO 62 HD2 -0.32 -0.05 0.11 -0.04 3.68 3.38 1xpvA16 PRO 62 HD3 -0.25 0.09 0.20 -0.04 3.65 3.65 1xpvA16 PHE 63 H -0.63 0.29 0.26 -0.55 8.34 7.72 1xpvA16 PHE 63 HA -0.21 0.05 0.48 -0.75 4.62 4.20 1xpvA16 PHE 63 HB2 -0.14 -0.06 -0.01 -0.04 3.15 2.89 1xpvA16 PHE 63 HB3 -0.22 0.10 -0.16 -0.04 3.06 2.74 1xpvA16 PHE 63 HD2 -0.24 -0.09 -0.14 -0.04 7.28 6.77 1xpvA16 PHE 63 HE2 0.03 -0.11 0.03 -0.04 7.38 7.29 1xpvA16 PHE 63 HZ 0.28 -0.15 0.04 -0.04 7.32 7.45 1xpvA16 ASP 64 H 0.06 0.06 0.11 -0.55 8.40 8.08 1xpvA16 ASP 64 HA 0.03 0.32 0.99 -0.75 4.63 5.22 1xpvA16 ASP 64 HB2 0.00 -0.24 0.09 -0.04 2.71 2.52 1xpvA16 ASP 64 HB3 0.00 -0.02 0.22 -0.04 2.70 2.87 1xpvA16 ALA 65 H -0.00 0.18 0.21 -0.55 8.40 8.24 1xpvA16 ALA 65 HA -0.04 0.26 0.63 -0.75 4.34 4.43 1xpvA16 ALA 65 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1xpvA16 PRO 66 HA 0.01 0.20 0.55 -0.51 4.44 4.69 1xpvA16 PRO 66 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 1xpvA16 PRO 66 HB3 0.01 0.10 0.10 -0.04 2.02 2.18 1xpvA16 PRO 66 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 1xpvA16 PRO 66 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1xpvA16 PRO 66 HD2 0.00 -0.09 0.21 -0.04 3.68 3.76 1xpvA16 PRO 66 HD3 0.00 0.17 0.24 -0.04 3.65 4.02 1xpvA16 ARG 67 H 0.01 0.00 -0.42 -0.55 8.46 7.50 1xpvA16 ARG 67 HA 0.04 0.19 0.54 -0.75 4.34 4.36 1xpvA16 ARG 67 HB2 0.01 -0.08 0.08 -0.04 1.90 1.87 1xpvA16 ARG 67 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.73 1xpvA16 ARG 67 HG2 0.02 0.08 0.02 -0.04 1.67 1.75 1xpvA16 ARG 67 HG3 0.03 0.05 0.05 -0.04 1.67 1.75 1xpvA16 ARG 67 HD2 -0.01 -0.07 -0.00 -0.04 3.22 3.10 1xpvA16 ARG 67 HD3 -0.02 0.06 -0.00 -0.04 3.22 3.22 1xpvA16 LEU 68 H -0.02 0.23 -0.37 -0.55 8.37 7.66 1xpvA16 LEU 68 HA -0.00 0.12 0.53 -0.75 4.35 4.25 1xpvA16 LEU 68 HB2 -0.34 0.09 0.09 -0.04 1.64 1.43 1xpvA16 LEU 68 HB3 -0.16 0.08 0.12 -0.04 1.64 1.63 1xpvA16 LEU 68 HG -0.13 -0.02 -0.01 -0.04 1.64 1.44 1xpvA16 LEU 68 HD13 -1.27 -0.01 -0.09 -0.04 0.93 -0.48 1xpvA16 LEU 68 HD23 -0.22 -0.01 -0.25 -0.04 0.89 0.37 1xpvA16 ARG 69 H 0.01 0.35 -0.14 -0.55 8.46 8.14 1xpvA16 ARG 69 HA 0.04 0.16 0.49 -0.75 4.34 4.28 1xpvA16 ARG 69 HB2 0.00 0.14 0.23 -0.04 1.90 2.24 1xpvA16 ARG 69 HB3 0.02 -0.09 0.13 -0.04 1.80 1.82 1xpvA16 ARG 69 HG2 0.01 0.03 0.10 -0.04 1.67 1.76 1xpvA16 ARG 69 HG3 0.00 0.14 0.09 -0.04 1.67 1.86 1xpvA16 ARG 69 HD2 0.01 -0.06 -0.13 -0.04 3.22 3.00 1xpvA16 ARG 69 HD3 0.00 -0.06 -0.17 -0.04 3.22 2.95 1xpvA16 ALA 70 H 0.05 0.39 -0.20 -0.55 8.40 8.10 1xpvA16 ALA 70 HA 0.02 0.03 0.37 -0.75 4.34 4.01 1xpvA16 ALA 70 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1xpvA16 TRP 71 H 0.24 0.17 -0.73 -0.55 7.97 7.10 1xpvA16 TRP 71 HA -0.02 0.03 0.41 -0.75 4.62 4.30 1xpvA16 TRP 71 HB2 -0.00 0.02 0.10 -0.04 3.23 3.30 1xpvA16 TRP 71 HB3 -0.03 0.12 0.09 -0.04 3.23 3.37 1xpvA16 TRP 71 HD1 0.01 -0.07 0.00 -0.04 7.22 7.11 1xpvA16 TRP 71 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.10 1xpvA16 TRP 71 HE3 -0.05 0.11 -0.13 -0.04 7.59 7.48 1xpvA16 TRP 71 HZ2 0.03 -0.15 -0.98 -0.04 7.44 6.29 1xpvA16 TRP 71 HZ3 -0.04 -0.07 -0.19 -0.04 7.13 6.78 1xpvA16 TRP 71 HH2 0.01 0.11 -0.32 -0.04 7.19 6.94 1xpvA16 LEU 72 H 0.15 0.29 -0.25 -0.55 8.37 8.02 1xpvA16 LEU 72 HA -0.35 0.02 0.38 -0.75 4.35 3.65 1xpvA16 LEU 72 HB2 0.01 0.12 0.25 -0.04 1.64 1.98 1xpvA16 LEU 72 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 1xpvA16 LEU 72 HG 0.28 0.17 0.09 -0.04 1.64 2.13 1xpvA16 LEU 72 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1xpvA16 LEU 72 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1xpvA16 ASP 73 H -0.05 0.53 -0.10 -0.55 8.40 8.24 1xpvA16 ASP 73 HA -0.08 0.06 0.41 -0.75 4.63 4.26 1xpvA16 ASP 73 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 1xpvA16 ASP 73 HB3 -0.05 -0.03 -0.06 -0.04 2.70 2.52 1xpvA16 ALA 74 H -0.11 0.40 -0.33 -0.55 8.40 7.82 1xpvA16 ALA 74 HA -0.10 -0.12 0.31 -0.75 4.34 3.67 1xpvA16 ALA 74 HB3 -0.13 0.05 0.13 -0.04 1.41 1.42 1xpvA16 ALA 75 H -0.29 0.21 -0.97 -0.55 8.40 6.80 1xpvA16 ALA 75 HA -0.27 -0.05 0.30 -0.75 4.34 3.57 1xpvA16 ALA 75 HB3 -0.22 -0.02 0.10 -0.04 1.41 1.22 1xpvA16 PRO 76 HA -0.15 0.11 0.54 -0.51 4.44 4.42 1xpvA16 PRO 76 HB2 -0.03 -0.07 -0.00 -0.04 2.28 2.13 1xpvA16 PRO 76 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.01 1xpvA16 PRO 76 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.93 1xpvA16 PRO 76 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 1xpvA16 PRO 76 HD2 -0.12 0.03 0.06 -0.04 3.68 3.61 1xpvA16 PRO 76 HD3 -0.15 0.16 0.16 -0.04 3.65 3.78 1xpvA16 HIS 77 H -0.01 -0.01 0.14 -0.55 8.41 7.99 1xpvA16 HIS 77 HA -0.04 0.26 0.76 -0.75 4.63 4.86 1xpvA16 HIS 77 HB2 -0.02 -0.08 0.18 -0.04 3.26 3.31 1xpvA16 HIS 77 HB3 -0.02 -0.03 0.01 -0.04 3.20 3.11 1xpvA16 HIS 77 HD2 -0.03 0.10 -0.01 -0.04 6.97 6.98 1xpvA16 HIS 77 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 1xpvA16 ALA 78 H 0.08 0.02 0.05 -0.55 8.40 8.01 1xpvA16 ALA 78 HA 0.02 0.08 0.16 -0.75 4.34 3.85 1xpvA16 ALA 78 HB3 0.02 0.01 0.08 -0.04 1.41 1.47