============================================================================= 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 2.964 3.797 6.258 -99.200 -91.000 HIS 12 0.900 -15.530 -3.723 4.617 -99.200 -91.000 PHE 29 1.000 1.064 -5.658 -0.051 -99.200 -91.000 PHE 30 1.000 9.127 -6.091 2.591 -99.200 -91.000 PHE 33 1.000 1.513 -5.158 11.756 -99.200 -91.000 TYR 44 0.840 1.066 7.487 7.730 -99.200 -91.000 TRP 61 1.040 -8.959 5.609 2.757 -99.200 -91.000 TRP6 61 1.020 -9.167 3.429 1.911 -99.200 -91.000 PHE 63 1.000 -5.872 3.423 -2.212 -99.200 -91.000 TRP 71 1.040 1.207 7.203 -6.563 -99.200 -91.000 TRP6 71 1.020 1.784 5.588 -4.959 -99.200 -91.000 HIS 77 0.900 13.401 9.485 -7.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA13 MET 1 HA -0.03 0.03 0.21 -0.75 4.52 3.97 1xpvA13 MET 1 HB2 -0.02 -0.08 0.12 -0.04 2.15 2.13 1xpvA13 MET 1 HB3 -0.04 -0.03 -0.01 -0.04 2.03 1.91 1xpvA13 MET 1 HG2 -0.03 0.04 0.06 -0.04 2.63 2.66 1xpvA13 MET 1 HG3 -0.02 0.02 0.06 -0.04 2.56 2.57 1xpvA13 MET 1 HE3 -0.02 0.00 0.02 -0.04 2.10 2.07 1xpvA13 ALA 2 H -0.02 0.04 0.09 -0.55 8.40 7.96 1xpvA13 ALA 2 HA -0.12 0.21 0.55 -0.75 4.34 4.23 1xpvA13 ALA 2 HB3 -0.16 -0.03 0.07 -0.04 1.41 1.24 1xpvA13 LEU 3 H 0.06 0.09 0.40 -0.55 8.37 8.37 1xpvA13 LEU 3 HA 0.03 0.22 0.97 -0.75 4.35 4.82 1xpvA13 LEU 3 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.57 1xpvA13 LEU 3 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 1xpvA13 LEU 3 HG -0.01 0.11 -0.31 -0.04 1.64 1.38 1xpvA13 LEU 3 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1xpvA13 LEU 3 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 1xpvA13 THR 4 H -0.04 0.78 0.34 -0.55 8.28 8.82 1xpvA13 THR 4 HA -0.02 0.33 0.96 -0.75 4.39 4.91 1xpvA13 THR 4 HB -0.15 0.03 0.04 -0.04 4.32 4.20 1xpvA13 THR 4 HG23 -0.33 -0.02 -0.14 -0.04 1.22 0.70 1xpvA13 LEU 5 H -0.13 0.37 0.13 -0.55 8.37 8.19 1xpvA13 LEU 5 HA -0.26 0.28 1.07 -0.75 4.35 4.69 1xpvA13 LEU 5 HB2 -0.31 0.01 -0.09 -0.04 1.64 1.20 1xpvA13 LEU 5 HB3 -0.34 -0.04 0.04 -0.04 1.64 1.26 1xpvA13 LEU 5 HG -0.10 0.07 -0.38 -0.04 1.64 1.19 1xpvA13 LEU 5 HD13 -0.00 -0.00 -0.23 -0.04 0.93 0.65 1xpvA13 LEU 5 HD23 -0.13 -0.03 -0.14 -0.04 0.89 0.55 1xpvA13 TYR 6 H -0.40 0.59 0.26 -0.55 8.29 8.19 1xpvA13 TYR 6 HA -0.14 0.04 0.57 -0.75 4.56 4.28 1xpvA13 TYR 6 HB2 -0.37 0.10 0.39 -0.04 3.06 3.14 1xpvA13 TYR 6 HB3 -0.29 -0.12 0.11 -0.04 2.98 2.63 1xpvA13 TYR 6 HD2 -0.33 0.00 -0.00 -0.04 7.15 6.78 1xpvA13 TYR 6 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.73 1xpvA13 GLN 7 H -0.01 0.67 0.45 -0.55 8.47 9.04 1xpvA13 GLN 7 HA -0.04 0.05 0.39 -0.75 4.36 4.00 1xpvA13 GLN 7 HB2 -0.03 -0.12 -0.01 -0.04 2.15 1.94 1xpvA13 GLN 7 HB3 -0.05 0.21 -0.41 -0.04 2.02 1.73 1xpvA13 GLN 7 HG2 -0.11 0.01 -0.07 -0.04 2.40 2.19 1xpvA13 GLN 7 HG3 0.02 -0.13 -0.39 -0.04 2.39 1.86 1xpvA13 GLN 7 HE21 0.05 -0.09 -0.15 -0.04 6.97 6.74 1xpvA13 GLN 7 HE22 0.06 0.03 -0.10 -0.04 7.69 7.64 1xpvA13 ARG 8 H 0.01 0.27 0.07 -0.55 8.46 8.25 1xpvA13 ARG 8 HA 0.23 0.13 1.00 -0.75 4.34 4.95 1xpvA13 ARG 8 HB2 0.09 -0.14 -0.04 -0.04 1.90 1.77 1xpvA13 ARG 8 HB3 0.04 0.07 0.13 -0.04 1.80 2.00 1xpvA13 ARG 8 HG2 0.10 0.00 -0.02 -0.04 1.67 1.71 1xpvA13 ARG 8 HG3 0.07 -0.09 -0.00 -0.04 1.67 1.60 1xpvA13 ARG 8 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1xpvA13 ARG 8 HD3 0.03 0.08 -0.35 -0.04 3.22 2.94 1xpvA13 ASP 9 H 0.19 0.12 0.02 -0.55 8.40 8.18 1xpvA13 ASP 9 HA 0.07 -0.01 0.38 -0.75 4.63 4.31 1xpvA13 ASP 9 HB2 0.03 -0.08 -0.31 -0.04 2.71 2.31 1xpvA13 ASP 9 HB3 0.02 0.13 0.12 -0.04 2.70 2.93 1xpvA13 ASP 10 H 0.05 0.10 0.07 -0.55 8.40 8.07 1xpvA13 ASP 10 HA 0.03 -0.01 0.28 -0.75 4.63 4.17 1xpvA13 ASP 10 HB2 0.03 0.01 0.13 -0.04 2.71 2.83 1xpvA13 ASP 10 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 1xpvA13 CYS 11 H -0.00 0.07 0.27 -0.55 8.50 8.29 1xpvA13 CYS 11 HA 0.01 0.26 1.02 -0.75 4.58 5.12 1xpvA13 CYS 11 HB2 -0.03 -0.18 0.17 -0.04 2.97 2.89 1xpvA13 CYS 11 HB3 -0.01 0.21 0.10 -0.04 2.97 3.23 1xpvA13 HIS 12 H 0.10 0.26 0.20 -0.55 8.41 8.43 1xpvA13 HIS 12 HA 0.02 0.10 0.45 -0.75 4.63 4.45 1xpvA13 HIS 12 HB2 0.01 0.04 0.17 -0.04 3.26 3.44 1xpvA13 HIS 12 HB3 0.02 0.05 0.07 -0.04 3.20 3.29 1xpvA13 HIS 12 HD2 0.07 -0.07 0.06 -0.04 6.97 6.98 1xpvA13 HIS 12 HE1 0.03 0.03 0.00 -0.04 7.75 7.77 1xpvA13 LEU 13 H 0.00 0.10 -0.08 -0.55 8.37 7.84 1xpvA13 LEU 13 HA -0.03 0.13 0.42 -0.75 4.35 4.11 1xpvA13 LEU 13 HB2 -0.16 -0.03 0.13 -0.04 1.64 1.55 1xpvA13 LEU 13 HB3 -0.36 0.01 0.05 -0.04 1.64 1.30 1xpvA13 LEU 13 HG -1.62 0.05 0.04 -0.04 1.64 0.06 1xpvA13 LEU 13 HD13 0.15 -0.00 0.04 -0.04 0.93 1.08 1xpvA13 LEU 13 HD23 -0.68 0.02 0.05 -0.04 0.89 0.23 1xpvA13 CYS 14 H -0.11 0.02 -0.32 -0.55 8.50 7.53 1xpvA13 CYS 14 HA -0.18 0.20 0.50 -0.75 4.58 4.35 1xpvA13 CYS 14 HB2 -0.11 0.03 0.06 -0.04 2.97 2.91 1xpvA13 CYS 14 HB3 -0.04 -0.08 0.14 -0.04 2.97 2.95 1xpvA13 ASP 15 H 0.02 0.71 0.03 -0.55 8.40 8.61 1xpvA13 ASP 15 HA 0.04 0.00 0.35 -0.75 4.63 4.26 1xpvA13 ASP 15 HB2 0.01 0.05 0.25 -0.04 2.71 2.98 1xpvA13 ASP 15 HB3 -0.02 -0.00 -0.03 -0.04 2.70 2.61 1xpvA13 GLN 16 H 0.21 0.62 -0.25 -0.55 8.47 8.51 1xpvA13 GLN 16 HA 0.22 -0.01 0.39 -0.75 4.36 4.20 1xpvA13 GLN 16 HB2 0.50 0.14 0.14 -0.04 2.15 2.90 1xpvA13 GLN 16 HB3 0.51 0.02 0.01 -0.04 2.02 2.52 1xpvA13 GLN 16 HG2 0.23 -0.05 0.06 -0.04 2.40 2.60 1xpvA13 GLN 16 HG3 0.35 0.01 0.04 -0.04 2.39 2.76 1xpvA13 GLN 16 HE21 0.21 -0.02 -0.03 -0.04 6.97 7.09 1xpvA13 GLN 16 HE22 0.13 -0.01 -0.00 -0.04 7.69 7.76 1xpvA13 ALA 17 H 0.27 0.29 -0.57 -0.55 8.40 7.84 1xpvA13 ALA 17 HA 0.67 0.09 0.52 -0.75 4.34 4.87 1xpvA13 ALA 17 HB3 0.33 0.03 0.12 -0.04 1.41 1.85 1xpvA13 VAL 18 H 0.10 0.52 0.03 -0.55 8.24 8.34 1xpvA13 VAL 18 HA -0.01 0.04 0.38 -0.75 4.13 3.78 1xpvA13 VAL 18 HB 0.07 0.11 0.13 -0.04 2.12 2.38 1xpvA13 VAL 18 HG13 0.12 -0.01 -0.03 -0.04 0.97 1.00 1xpvA13 VAL 18 HG23 0.08 -0.00 -0.03 -0.04 0.95 0.95 1xpvA13 GLU 19 H 0.09 0.51 -0.30 -0.55 8.60 8.36 1xpvA13 GLU 19 HA 0.04 0.00 0.37 -0.75 4.29 3.94 1xpvA13 GLU 19 HB2 0.10 0.11 0.14 -0.04 2.09 2.40 1xpvA13 GLU 19 HB3 0.07 0.05 -0.00 -0.04 1.99 2.07 1xpvA13 GLU 19 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.32 1xpvA13 GLU 19 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 1xpvA13 ALA 20 H 0.05 0.48 -0.20 -0.55 8.40 8.19 1xpvA13 ALA 20 HA -0.04 -0.06 0.33 -0.75 4.34 3.81 1xpvA13 ALA 20 HB3 -0.18 0.06 0.00 -0.04 1.41 1.25 1xpvA13 LEU 21 H -0.10 0.48 -0.32 -0.55 8.37 7.88 1xpvA13 LEU 21 HA -0.14 0.04 0.38 -0.75 4.35 3.88 1xpvA13 LEU 21 HB2 -0.12 0.07 0.18 -0.04 1.64 1.73 1xpvA13 LEU 21 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.49 1xpvA13 LEU 21 HG -0.25 0.00 -0.05 -0.04 1.64 1.29 1xpvA13 LEU 21 HD13 -0.44 0.00 -0.16 -0.04 0.93 0.29 1xpvA13 LEU 21 HD23 -0.29 -0.01 -0.11 -0.04 0.89 0.44 1xpvA13 ALA 22 H 0.01 0.86 0.08 -0.55 8.40 8.80 1xpvA13 ALA 22 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 1xpvA13 ALA 22 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 1xpvA13 GLN 23 H -0.01 0.79 -0.13 -0.55 8.47 8.57 1xpvA13 GLN 23 HA -0.00 0.00 0.40 -0.75 4.36 4.01 1xpvA13 GLN 23 HB2 -0.02 0.07 0.17 -0.04 2.15 2.34 1xpvA13 GLN 23 HB3 -0.01 -0.11 0.03 -0.04 2.02 1.89 1xpvA13 GLN 23 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 1xpvA13 GLN 23 HG3 0.01 0.07 -0.03 -0.04 2.39 2.40 1xpvA13 GLN 23 HE21 0.01 0.01 -0.06 -0.04 6.97 6.90 1xpvA13 GLN 23 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1xpvA13 ALA 24 H -0.04 0.56 -0.26 -0.55 8.40 8.11 1xpvA13 ALA 24 HA -0.02 -0.01 0.53 -0.75 4.34 4.10 1xpvA13 ALA 24 HB3 -0.05 0.03 0.18 -0.04 1.41 1.54 1xpvA13 ARG 25 H -0.01 0.34 -0.86 -0.55 8.46 7.38 1xpvA13 ARG 25 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1xpvA13 ARG 25 HB2 -0.00 0.05 -0.35 -0.04 1.90 1.56 1xpvA13 ARG 25 HB3 -0.00 -0.05 0.20 -0.04 1.80 1.90 1xpvA13 ARG 25 HG2 0.00 0.19 0.08 -0.04 1.67 1.90 1xpvA13 ARG 25 HG3 -0.00 -0.04 -0.02 -0.04 1.67 1.56 1xpvA13 ARG 25 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 1xpvA13 ARG 25 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 1xpvA13 ALA 26 H -0.00 0.39 -0.28 -0.55 8.40 7.96 1xpvA13 ALA 26 HA -0.00 0.09 0.30 -0.75 4.34 3.97 1xpvA13 ALA 26 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 1xpvA13 GLY 27 H 0.08 0.07 -0.15 -0.55 8.43 7.88 1xpvA13 GLY 27 HA2 0.01 -0.03 0.16 -0.51 4.01 3.64 1xpvA13 GLY 27 HA3 0.01 0.22 0.87 -0.51 4.01 4.60 1xpvA13 ALA 28 H -0.04 0.17 0.09 -0.55 8.40 8.08 1xpvA13 ALA 28 HA -0.27 0.12 0.75 -0.75 4.34 4.19 1xpvA13 ALA 28 HB3 -0.19 0.00 0.04 -0.04 1.41 1.22 1xpvA13 PHE 29 H -0.72 0.25 0.21 -0.55 8.34 7.54 1xpvA13 PHE 29 HA -0.38 0.03 0.62 -0.75 4.62 4.13 1xpvA13 PHE 29 HB2 -0.11 0.15 -0.04 -0.04 3.15 3.11 1xpvA13 PHE 29 HB3 -0.11 0.16 -0.15 -0.04 3.06 2.91 1xpvA13 PHE 29 HD2 -0.08 0.11 -0.53 -0.04 7.28 6.75 1xpvA13 PHE 29 HE2 -0.05 0.00 -0.11 -0.04 7.38 7.18 1xpvA13 PHE 29 HZ -0.03 -0.05 -0.06 -0.04 7.32 7.13 1xpvA13 PHE 30 H 0.16 0.90 0.33 -0.55 8.34 9.17 1xpvA13 PHE 30 HA -0.01 0.12 1.00 -0.75 4.62 4.98 1xpvA13 PHE 30 HB2 0.02 0.11 0.12 -0.04 3.15 3.35 1xpvA13 PHE 30 HB3 0.00 0.02 -0.01 -0.04 3.06 3.03 1xpvA13 PHE 30 HD2 -0.00 0.05 -0.03 -0.04 7.28 7.26 1xpvA13 PHE 30 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 1xpvA13 PHE 30 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1xpvA13 SER 31 H 0.12 0.14 0.18 -0.55 8.46 8.35 1xpvA13 SER 31 HA -0.00 0.22 0.87 -0.75 4.49 4.82 1xpvA13 SER 31 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.95 1xpvA13 SER 31 HB3 -0.35 -0.01 -0.08 -0.04 3.93 3.44 1xpvA13 VAL 32 H -0.18 0.37 0.13 -0.55 8.24 8.01 1xpvA13 VAL 32 HA -0.19 0.16 0.91 -0.75 4.13 4.25 1xpvA13 VAL 32 HB 0.09 -0.01 -0.06 -0.04 2.12 2.10 1xpvA13 VAL 32 HG13 0.22 -0.01 -0.19 -0.04 0.97 0.94 1xpvA13 VAL 32 HG23 0.03 0.07 -0.27 -0.04 0.95 0.74 1xpvA13 PHE 33 H 0.11 0.20 0.13 -0.55 8.34 8.23 1xpvA13 PHE 33 HA 0.06 0.43 0.99 -0.75 4.62 5.35 1xpvA13 PHE 33 HB2 0.04 0.07 0.16 -0.04 3.15 3.38 1xpvA13 PHE 33 HB3 0.03 -0.13 0.12 -0.04 3.06 3.04 1xpvA13 PHE 33 HD2 0.04 -0.02 0.08 -0.04 7.28 7.33 1xpvA13 PHE 33 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 1xpvA13 PHE 33 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1xpvA13 ILE 34 H 0.11 0.19 0.04 -0.55 8.25 8.04 1xpvA13 ILE 34 HA 0.08 0.13 0.40 -0.75 4.18 4.03 1xpvA13 ILE 34 HB 0.07 -0.07 -0.07 -0.04 1.89 1.78 1xpvA13 ILE 34 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.38 1xpvA13 ILE 34 HG13 0.05 -0.01 -0.34 -0.04 1.21 0.87 1xpvA13 ILE 34 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 1xpvA13 ILE 34 HD13 0.04 0.00 -0.12 -0.04 0.88 0.77 1xpvA13 ASP 35 H 0.14 -0.09 -0.42 -0.55 8.40 7.49 1xpvA13 ASP 35 HA 0.04 0.00 0.24 -0.75 4.63 4.16 1xpvA13 ASP 35 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 1xpvA13 ASP 35 HB3 0.08 -0.06 0.05 -0.04 2.70 2.73 1xpvA13 ASP 36 H 0.02 0.07 0.11 -0.55 8.40 8.05 1xpvA13 ASP 36 HA 0.01 -0.03 0.34 -0.75 4.63 4.19 1xpvA13 ASP 36 HB2 0.00 -0.06 -0.07 -0.04 2.71 2.55 1xpvA13 ASP 36 HB3 0.02 0.19 0.05 -0.04 2.70 2.92 1xpvA13 ASP 37 H 0.02 0.02 -0.29 -0.55 8.40 7.60 1xpvA13 ASP 37 HA 0.01 0.02 0.49 -0.75 4.63 4.40 1xpvA13 ASP 37 HB2 0.04 0.45 -0.39 -0.04 2.71 2.77 1xpvA13 ASP 37 HB3 0.02 -0.26 0.15 -0.04 2.70 2.58 1xpvA13 ALA 38 H -0.00 0.23 0.13 -0.55 8.40 8.21 1xpvA13 ALA 38 HA -0.00 0.11 0.49 -0.75 4.34 4.19 1xpvA13 ALA 38 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1xpvA13 ALA 39 H -0.01 0.10 -0.10 -0.55 8.40 7.84 1xpvA13 ALA 39 HA -0.04 0.13 0.38 -0.75 4.34 4.05 1xpvA13 ALA 39 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1xpvA13 LEU 40 H -0.02 0.12 -0.25 -0.55 8.37 7.67 1xpvA13 LEU 40 HA -0.15 0.12 0.41 -0.75 4.35 3.98 1xpvA13 LEU 40 HB2 0.03 0.25 0.11 -0.04 1.64 1.99 1xpvA13 LEU 40 HB3 0.08 -0.01 0.04 -0.04 1.64 1.71 1xpvA13 LEU 40 HG -0.00 -0.14 0.02 -0.04 1.64 1.48 1xpvA13 LEU 40 HD13 0.05 0.04 -0.02 -0.04 0.93 0.97 1xpvA13 LEU 40 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1xpvA13 GLU 41 H -0.00 0.36 -0.30 -0.55 8.60 8.11 1xpvA13 GLU 41 HA 0.03 -0.08 0.45 -0.75 4.29 3.93 1xpvA13 GLU 41 HB2 -0.00 -0.01 0.23 -0.04 2.09 2.26 1xpvA13 GLU 41 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1xpvA13 GLU 41 HG2 0.02 0.09 -0.05 -0.04 2.34 2.37 1xpvA13 GLU 41 HG3 0.01 -0.11 -0.09 -0.04 2.34 2.11 1xpvA13 SER 42 H -0.04 0.79 -0.08 -0.55 8.46 8.58 1xpvA13 SER 42 HA -0.03 0.03 0.39 -0.75 4.49 4.13 1xpvA13 SER 42 HB2 -0.04 0.14 0.13 -0.04 3.95 4.14 1xpvA13 SER 42 HB3 -0.05 0.03 -0.06 -0.04 3.93 3.80 1xpvA13 ALA 43 H -0.14 0.33 -0.35 -0.55 8.40 7.69 1xpvA13 ALA 43 HA -0.20 0.04 0.46 -0.75 4.34 3.89 1xpvA13 ALA 43 HB3 -0.49 -0.03 0.06 -0.04 1.41 0.91 1xpvA13 TYR 44 H -0.11 0.61 -0.15 -0.55 8.29 8.10 1xpvA13 TYR 44 HA -0.04 0.18 0.78 -0.75 4.56 4.73 1xpvA13 TYR 44 HB2 -0.10 -0.03 0.07 -0.04 3.06 2.96 1xpvA13 TYR 44 HB3 -0.07 -0.00 -0.58 -0.04 2.98 2.29 1xpvA13 TYR 44 HD2 -0.16 -0.02 -0.06 -0.04 7.15 6.87 1xpvA13 TYR 44 HE2 -0.41 -0.03 -0.09 -0.04 6.85 6.29 1xpvA13 GLY 45 H 0.10 0.10 0.14 -0.55 8.43 8.23 1xpvA13 GLY 45 HA2 0.02 -0.12 0.42 -0.51 4.01 3.82 1xpvA13 GLY 45 HA3 0.01 0.15 0.43 -0.51 4.01 4.09 1xpvA13 LEU 46 H 0.01 0.31 0.40 -0.55 8.37 8.54 1xpvA13 LEU 46 HA -0.03 0.03 0.53 -0.75 4.35 4.12 1xpvA13 LEU 46 HB2 0.01 0.03 0.20 -0.04 1.64 1.84 1xpvA13 LEU 46 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 1xpvA13 LEU 46 HG 0.01 0.01 0.05 -0.04 1.64 1.66 1xpvA13 LEU 46 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.96 1xpvA13 LEU 46 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1xpvA13 ARG 47 H 0.05 0.79 -0.21 -0.55 8.46 8.54 1xpvA13 ARG 47 HA -0.01 0.14 0.58 -0.75 4.34 4.30 1xpvA13 ARG 47 HB2 0.18 0.09 0.09 -0.04 1.90 2.21 1xpvA13 ARG 47 HB3 0.14 -0.01 0.09 -0.04 1.80 1.97 1xpvA13 ARG 47 HG2 0.10 -0.05 0.03 -0.04 1.67 1.71 1xpvA13 ARG 47 HG3 0.09 -0.06 -0.12 -0.04 1.67 1.54 1xpvA13 ARG 47 HD2 0.05 -0.02 0.05 -0.04 3.22 3.27 1xpvA13 ARG 47 HD3 0.08 0.13 0.09 -0.04 3.22 3.48 1xpvA13 VAL 48 H -0.08 0.30 -1.09 -0.55 8.24 6.82 1xpvA13 VAL 48 HA -0.07 -0.07 0.14 -0.75 4.13 3.38 1xpvA13 VAL 48 HB -0.13 0.11 0.02 -0.04 2.12 2.08 1xpvA13 VAL 48 HG13 -0.10 -0.03 -0.20 -0.04 0.97 0.60 1xpvA13 VAL 48 HG23 -0.01 -0.07 -0.01 -0.04 0.95 0.82 1xpvA13 PRO 49 HA -0.12 0.41 0.53 -0.51 4.44 4.75 1xpvA13 PRO 49 HB2 -0.46 0.07 0.14 -0.04 2.28 1.99 1xpvA13 PRO 49 HB3 -0.43 -0.11 -0.03 -0.04 2.02 1.42 1xpvA13 PRO 49 HG2 -1.73 0.04 0.01 -0.04 2.03 0.31 1xpvA13 PRO 49 HG3 -0.97 -0.14 -0.10 -0.04 2.03 0.78 1xpvA13 PRO 49 HD2 -0.36 0.07 -0.28 -0.04 3.68 3.07 1xpvA13 PRO 49 HD3 -0.33 0.00 -0.00 -0.04 3.65 3.28 1xpvA13 VAL 50 H -0.04 0.53 0.25 -0.55 8.24 8.43 1xpvA13 VAL 50 HA 0.10 0.19 0.94 -0.75 4.13 4.61 1xpvA13 VAL 50 HB -0.24 0.01 0.08 -0.04 2.12 1.93 1xpvA13 VAL 50 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 1xpvA13 VAL 50 HG23 0.12 -0.05 -0.12 -0.04 0.95 0.85 1xpvA13 LEU 51 H 0.09 0.36 0.16 -0.55 8.37 8.43 1xpvA13 LEU 51 HA -0.09 0.12 0.85 -0.75 4.35 4.48 1xpvA13 LEU 51 HB2 0.07 0.07 0.08 -0.04 1.64 1.82 1xpvA13 LEU 51 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 1xpvA13 LEU 51 HG -0.11 -0.05 -0.09 -0.04 1.64 1.35 1xpvA13 LEU 51 HD13 -0.15 0.00 -0.09 -0.04 0.93 0.65 1xpvA13 LEU 51 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.65 1xpvA13 ARG 52 H -0.11 0.91 0.51 -0.55 8.46 9.22 1xpvA13 ARG 52 HA 0.23 0.21 1.23 -0.75 4.34 5.25 1xpvA13 ARG 52 HB2 0.13 -0.05 -0.09 -0.04 1.90 1.84 1xpvA13 ARG 52 HB3 -0.25 -0.02 0.12 -0.04 1.80 1.61 1xpvA13 ARG 52 HG2 0.15 0.14 0.19 -0.04 1.67 2.11 1xpvA13 ARG 52 HG3 0.22 -0.09 -0.07 -0.04 1.67 1.69 1xpvA13 ARG 52 HD2 0.02 -0.12 -0.15 -0.04 3.22 2.93 1xpvA13 ARG 52 HD3 0.05 -0.01 -0.47 -0.04 3.22 2.75 1xpvA13 ASP 53 H 0.17 0.74 0.39 -0.55 8.40 9.15 1xpvA13 ASP 53 HA 0.03 0.22 1.06 -0.75 4.63 5.18 1xpvA13 ASP 53 HB2 -0.09 -0.24 0.04 -0.04 2.71 2.38 1xpvA13 ASP 53 HB3 -0.11 0.13 0.12 -0.04 2.70 2.80 1xpvA13 PRO 54 HA 0.03 0.11 0.54 -0.51 4.44 4.60 1xpvA13 PRO 54 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1xpvA13 PRO 54 HB3 0.04 0.01 0.10 -0.04 2.02 2.12 1xpvA13 PRO 54 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1xpvA13 PRO 54 HG3 0.02 0.21 0.13 -0.04 2.03 2.35 1xpvA13 PRO 54 HD2 -0.06 0.08 0.23 -0.04 3.68 3.89 1xpvA13 PRO 54 HD3 -0.00 0.27 0.30 -0.04 3.65 4.18 1xpvA13 MET 55 H -0.09 0.14 -0.11 -0.55 8.47 7.87 1xpvA13 MET 55 HA -0.17 0.06 0.35 -0.75 4.52 4.02 1xpvA13 MET 55 HB2 -0.19 -0.10 -0.03 -0.04 2.15 1.79 1xpvA13 MET 55 HB3 -0.38 0.13 -0.00 -0.04 2.03 1.74 1xpvA13 MET 55 HG2 -0.31 0.00 0.05 -0.04 2.63 2.33 1xpvA13 MET 55 HG3 -0.15 -0.09 0.04 -0.04 2.56 2.32 1xpvA13 MET 55 HE3 -0.15 -0.01 0.03 -0.04 2.10 1.93 1xpvA13 GLY 56 H -0.01 0.07 -0.68 -0.55 8.43 7.27 1xpvA13 GLY 56 HA2 0.05 0.02 0.21 -0.51 4.01 3.77 1xpvA13 GLY 56 HA3 0.02 0.16 0.74 -0.51 4.01 4.41 1xpvA13 ARG 57 H 0.07 0.03 0.06 -0.55 8.46 8.06 1xpvA13 ARG 57 HA 0.16 0.23 0.87 -0.75 4.34 4.84 1xpvA13 ARG 57 HB2 0.08 -0.03 -0.15 -0.04 1.90 1.77 1xpvA13 ARG 57 HB3 0.28 0.02 0.01 -0.04 1.80 2.07 1xpvA13 ARG 57 HG2 0.04 0.21 -0.92 -0.04 1.67 0.96 1xpvA13 ARG 57 HG3 -0.05 0.04 -0.50 -0.04 1.67 1.12 1xpvA13 ARG 57 HD2 0.05 -0.09 -0.53 -0.04 3.22 2.61 1xpvA13 ARG 57 HD3 0.10 -0.05 -0.21 -0.04 3.22 3.01 1xpvA13 GLU 58 H 0.31 0.23 0.19 -0.55 8.60 8.78 1xpvA13 GLU 58 HA 0.38 0.20 1.01 -0.75 4.29 5.13 1xpvA13 GLU 58 HB2 0.14 0.05 0.01 -0.04 2.09 2.24 1xpvA13 GLU 58 HB3 0.23 -0.01 -0.00 -0.04 1.99 2.17 1xpvA13 GLU 58 HG2 0.22 0.01 -0.13 -0.04 2.34 2.41 1xpvA13 GLU 58 HG3 0.20 -0.10 -0.21 -0.04 2.34 2.19 1xpvA13 LEU 59 H -0.22 0.69 0.34 -0.55 8.37 8.63 1xpvA13 LEU 59 HA -0.61 0.12 0.96 -0.75 4.35 4.07 1xpvA13 LEU 59 HB2 -3.59 -0.00 -0.14 -0.04 1.64 -2.14 1xpvA13 LEU 59 HB3 -0.84 -0.01 0.03 -0.04 1.64 0.78 1xpvA13 LEU 59 HG -0.36 0.13 -0.04 -0.04 1.64 1.33 1xpvA13 LEU 59 HD13 -1.06 -0.03 0.07 -0.04 0.93 -0.13 1xpvA13 LEU 59 HD23 -0.43 -0.02 -0.04 -0.04 0.89 0.36 1xpvA13 ASP 60 H -0.25 0.08 0.11 -0.55 8.40 7.80 1xpvA13 ASP 60 HA -0.06 0.02 0.35 -0.75 4.63 4.19 1xpvA13 ASP 60 HB2 -0.15 -0.04 0.15 -0.04 2.71 2.63 1xpvA13 ASP 60 HB3 -0.24 0.19 -0.09 -0.04 2.70 2.52 1xpvA13 TRP 61 H 0.03 0.04 0.18 -0.55 7.97 7.67 1xpvA13 TRP 61 HA -0.46 0.27 0.53 -0.75 4.62 4.21 1xpvA13 TRP 61 HB2 -0.17 0.22 0.07 -0.04 3.23 3.30 1xpvA13 TRP 61 HB3 -0.19 -0.12 0.18 -0.04 3.23 3.06 1xpvA13 TRP 61 HD1 -0.12 -0.02 0.00 -0.04 7.22 7.04 1xpvA13 TRP 61 HE1 -0.09 -0.06 -0.01 -0.04 10.20 10.00 1xpvA13 TRP 61 HE3 -0.42 0.17 0.17 -0.04 7.59 7.47 1xpvA13 TRP 61 HZ2 -0.05 -0.09 0.02 -0.04 7.44 7.28 1xpvA13 TRP 61 HZ3 0.18 -0.10 -0.04 -0.04 7.13 7.13 1xpvA13 TRP 61 HH2 0.04 -0.14 0.00 -0.04 7.19 7.06 1xpvA13 PRO 62 HA -1.62 0.06 0.56 -0.51 4.44 2.94 1xpvA13 PRO 62 HB2 -0.46 0.01 0.02 -0.04 2.28 1.82 1xpvA13 PRO 62 HB3 -0.77 0.00 0.07 -0.04 2.02 1.29 1xpvA13 PRO 62 HG2 -0.29 0.02 0.08 -0.04 2.03 1.79 1xpvA13 PRO 62 HG3 -0.31 0.02 0.07 -0.04 2.03 1.77 1xpvA13 PRO 62 HD2 -0.29 -0.06 0.01 -0.04 3.68 3.30 1xpvA13 PRO 62 HD3 -0.20 0.09 0.17 -0.04 3.65 3.66 1xpvA13 PHE 63 H -0.62 0.26 0.27 -0.55 8.34 7.69 1xpvA13 PHE 63 HA -0.21 0.09 0.59 -0.75 4.62 4.34 1xpvA13 PHE 63 HB2 -0.15 -0.11 0.06 -0.04 3.15 2.91 1xpvA13 PHE 63 HB3 -0.23 0.09 -0.14 -0.04 3.06 2.74 1xpvA13 PHE 63 HD2 -0.25 -0.10 -0.11 -0.04 7.28 6.78 1xpvA13 PHE 63 HE2 0.03 -0.14 -0.00 -0.04 7.38 7.23 1xpvA13 PHE 63 HZ 0.31 -0.16 0.05 -0.04 7.32 7.49 1xpvA13 ASP 64 H 0.06 0.08 0.11 -0.55 8.40 8.10 1xpvA13 ASP 64 HA 0.02 0.33 1.00 -0.75 4.63 5.22 1xpvA13 ASP 64 HB2 -0.00 -0.25 0.07 -0.04 2.71 2.49 1xpvA13 ASP 64 HB3 -0.01 -0.02 0.22 -0.04 2.70 2.86 1xpvA13 ALA 65 H -0.01 0.19 0.20 -0.55 8.40 8.23 1xpvA13 ALA 65 HA -0.06 0.27 0.63 -0.75 4.34 4.43 1xpvA13 ALA 65 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1xpvA13 PRO 66 HA 0.01 0.19 0.56 -0.51 4.44 4.69 1xpvA13 PRO 66 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 1xpvA13 PRO 66 HB3 0.00 0.10 0.10 -0.04 2.02 2.18 1xpvA13 PRO 66 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1xpvA13 PRO 66 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 1xpvA13 PRO 66 HD2 -0.01 -0.08 0.21 -0.04 3.68 3.76 1xpvA13 PRO 66 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 1xpvA13 ARG 67 H 0.00 0.01 -0.42 -0.55 8.46 7.50 1xpvA13 ARG 67 HA 0.04 0.19 0.54 -0.75 4.34 4.37 1xpvA13 ARG 67 HB2 0.01 -0.05 0.06 -0.04 1.90 1.87 1xpvA13 ARG 67 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.69 1xpvA13 ARG 67 HG2 0.01 0.07 0.02 -0.04 1.67 1.73 1xpvA13 ARG 67 HG3 0.03 0.04 0.04 -0.04 1.67 1.73 1xpvA13 ARG 67 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.08 1xpvA13 ARG 67 HD3 -0.02 0.07 -0.01 -0.04 3.22 3.22 1xpvA13 LEU 68 H -0.02 0.21 -0.38 -0.55 8.37 7.64 1xpvA13 LEU 68 HA 0.06 0.11 0.55 -0.75 4.35 4.32 1xpvA13 LEU 68 HB2 -0.30 0.09 0.13 -0.04 1.64 1.52 1xpvA13 LEU 68 HB3 -0.13 0.09 0.15 -0.04 1.64 1.71 1xpvA13 LEU 68 HG 0.01 -0.04 -0.01 -0.04 1.64 1.55 1xpvA13 LEU 68 HD13 -0.88 -0.01 -0.06 -0.04 0.93 -0.07 1xpvA13 LEU 68 HD23 -0.20 -0.01 -0.20 -0.04 0.89 0.44 1xpvA13 ARG 69 H 0.02 0.42 -0.08 -0.55 8.46 8.27 1xpvA13 ARG 69 HA 0.03 0.15 0.48 -0.75 4.34 4.26 1xpvA13 ARG 69 HB2 0.00 0.12 0.21 -0.04 1.90 2.19 1xpvA13 ARG 69 HB3 0.01 -0.10 0.19 -0.04 1.80 1.86 1xpvA13 ARG 69 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 1xpvA13 ARG 69 HG3 0.00 -0.09 -0.19 -0.04 1.67 1.35 1xpvA13 ARG 69 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.21 1xpvA13 ARG 69 HD3 -0.00 0.25 0.10 -0.04 3.22 3.53 1xpvA13 ALA 70 H 0.06 0.39 -0.21 -0.55 8.40 8.09 1xpvA13 ALA 70 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1xpvA13 ALA 70 HB3 0.06 0.01 0.12 -0.04 1.41 1.55 1xpvA13 TRP 71 H 0.25 0.15 -0.83 -0.55 7.97 6.99 1xpvA13 TRP 71 HA -0.00 0.03 0.44 -0.75 4.62 4.34 1xpvA13 TRP 71 HB2 0.00 0.03 0.10 -0.04 3.23 3.32 1xpvA13 TRP 71 HB3 -0.02 0.13 0.13 -0.04 3.23 3.42 1xpvA13 TRP 71 HD1 0.02 -0.04 0.00 -0.04 7.22 7.16 1xpvA13 TRP 71 HE1 0.02 0.00 -0.08 -0.04 10.20 10.11 1xpvA13 TRP 71 HE3 -0.05 0.16 -0.08 -0.04 7.59 7.58 1xpvA13 TRP 71 HZ2 0.02 -0.06 -0.55 -0.04 7.44 6.81 1xpvA13 TRP 71 HZ3 -0.06 -0.02 -0.19 -0.04 7.13 6.82 1xpvA13 TRP 71 HH2 -0.01 -0.02 -0.39 -0.04 7.19 6.73 1xpvA13 LEU 72 H 0.13 0.38 -0.15 -0.55 8.37 8.19 1xpvA13 LEU 72 HA -0.45 -0.01 0.37 -0.75 4.35 3.51 1xpvA13 LEU 72 HB2 -0.01 0.09 0.27 -0.04 1.64 1.94 1xpvA13 LEU 72 HB3 -0.08 0.00 0.03 -0.04 1.64 1.55 1xpvA13 LEU 72 HG 0.24 0.04 0.05 -0.04 1.64 1.93 1xpvA13 LEU 72 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 1xpvA13 LEU 72 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1xpvA13 ASP 73 H -0.05 0.63 -0.08 -0.55 8.40 8.35 1xpvA13 ASP 73 HA -0.08 0.05 0.37 -0.75 4.63 4.21 1xpvA13 ASP 73 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 1xpvA13 ASP 73 HB3 -0.03 -0.00 -0.11 -0.04 2.70 2.51 1xpvA13 ALA 74 H -0.08 0.38 -0.40 -0.55 8.40 7.75 1xpvA13 ALA 74 HA -0.04 -0.09 0.28 -0.75 4.34 3.72 1xpvA13 ALA 74 HB3 -0.08 -0.00 0.12 -0.04 1.41 1.41 1xpvA13 ALA 75 H -0.27 0.30 -0.78 -0.55 8.40 7.11 1xpvA13 ALA 75 HA -0.26 -0.02 0.31 -0.75 4.34 3.62 1xpvA13 ALA 75 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.32 1xpvA13 PRO 76 HA -0.01 0.13 0.43 -0.51 4.44 4.48 1xpvA13 PRO 76 HB2 0.02 -0.07 -0.07 -0.04 2.28 2.12 1xpvA13 PRO 76 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1xpvA13 PRO 76 HG2 -0.15 -0.02 -0.12 -0.04 2.03 1.69 1xpvA13 PRO 76 HG3 -0.17 0.03 -0.06 -0.04 2.03 1.79 1xpvA13 PRO 76 HD2 -0.47 0.05 0.03 -0.04 3.68 3.25 1xpvA13 PRO 76 HD3 -0.44 0.19 -0.13 -0.04 3.65 3.23 1xpvA13 HIS 77 H 0.08 -0.04 0.02 -0.55 8.41 7.92 1xpvA13 HIS 77 HA -0.01 0.25 0.70 -0.75 4.63 4.82 1xpvA13 HIS 77 HB2 -0.01 -0.00 -0.08 -0.04 3.26 3.13 1xpvA13 HIS 77 HB3 0.00 -0.06 0.05 -0.04 3.20 3.15 1xpvA13 HIS 77 HD2 -0.03 0.09 -0.08 -0.04 6.97 6.91 1xpvA13 HIS 77 HE1 -0.00 -0.04 0.02 -0.04 7.75 7.69 1xpvA13 ALA 78 H 0.13 0.13 0.07 -0.55 8.40 8.18 1xpvA13 ALA 78 HA 0.08 0.31 0.68 -0.75 4.34 4.66 1xpvA13 ALA 78 HB3 0.07 0.02 -0.02 -0.04 1.41 1.45