============================================================================= 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 2.780 3.447 7.481 -99.200 -91.000 HIS 12 0.900 -15.076 -3.932 7.689 -99.200 -91.000 PHE 29 1.000 0.877 -5.540 -0.173 -99.200 -91.000 PHE 30 1.000 8.644 -6.087 3.088 -99.200 -91.000 PHE 33 1.000 0.426 -5.212 11.760 -99.200 -91.000 TYR 44 0.840 0.711 7.576 7.806 -99.200 -91.000 TRP 61 1.040 -9.384 5.703 2.210 -99.200 -91.000 TRP6 61 1.020 -9.600 3.494 1.443 -99.200 -91.000 PHE 63 1.000 -6.027 3.375 -2.604 -99.200 -91.000 TRP 71 1.040 1.229 7.215 -6.983 -99.200 -91.000 TRP6 71 1.020 1.965 5.629 -5.415 -99.200 -91.000 HIS 77 0.900 12.666 13.233 -11.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpvA6 MET 1 HA 0.02 -0.09 0.22 -0.75 4.52 3.92 1xpvA6 MET 1 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 1xpvA6 MET 1 HB3 -0.02 0.01 0.07 -0.04 2.03 2.05 1xpvA6 MET 1 HG2 -0.01 -0.04 0.05 -0.04 2.63 2.59 1xpvA6 MET 1 HG3 -0.03 0.02 0.03 -0.04 2.56 2.55 1xpvA6 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1xpvA6 ALA 2 H 0.04 0.01 0.10 -0.55 8.40 8.01 1xpvA6 ALA 2 HA -0.03 0.23 0.63 -0.75 4.34 4.41 1xpvA6 ALA 2 HB3 -0.11 -0.01 0.07 -0.04 1.41 1.32 1xpvA6 LEU 3 H 0.04 0.09 0.31 -0.55 8.37 8.27 1xpvA6 LEU 3 HA 0.08 0.27 0.96 -0.75 4.35 4.92 1xpvA6 LEU 3 HB2 0.07 -0.08 0.03 -0.04 1.64 1.62 1xpvA6 LEU 3 HB3 0.05 -0.00 0.15 -0.04 1.64 1.80 1xpvA6 LEU 3 HG 0.06 0.08 -0.33 -0.04 1.64 1.41 1xpvA6 LEU 3 HD13 0.08 0.00 -0.12 -0.04 0.93 0.86 1xpvA6 LEU 3 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 1xpvA6 THR 4 H 0.04 0.50 0.19 -0.55 8.28 8.46 1xpvA6 THR 4 HA 0.01 0.26 0.81 -0.75 4.39 4.70 1xpvA6 THR 4 HB 0.00 -0.01 0.00 -0.04 4.32 4.28 1xpvA6 THR 4 HG23 -0.30 -0.01 -0.15 -0.04 1.22 0.72 1xpvA6 LEU 5 H -0.15 0.41 0.22 -0.55 8.37 8.30 1xpvA6 LEU 5 HA -0.12 0.36 1.11 -0.75 4.35 4.94 1xpvA6 LEU 5 HB2 -0.25 -0.00 -0.05 -0.04 1.64 1.30 1xpvA6 LEU 5 HB3 -0.35 -0.03 0.07 -0.04 1.64 1.29 1xpvA6 LEU 5 HG -0.12 0.12 -0.41 -0.04 1.64 1.19 1xpvA6 LEU 5 HD13 -0.01 0.00 -0.22 -0.04 0.93 0.66 1xpvA6 LEU 5 HD23 -0.18 -0.03 -0.14 -0.04 0.89 0.50 1xpvA6 TYR 6 H 0.00 0.47 0.35 -0.55 8.29 8.56 1xpvA6 TYR 6 HA -0.15 0.12 0.77 -0.75 4.56 4.55 1xpvA6 TYR 6 HB2 -0.40 0.20 0.39 -0.04 3.06 3.21 1xpvA6 TYR 6 HB3 -0.25 -0.13 0.10 -0.04 2.98 2.66 1xpvA6 TYR 6 HD2 -0.14 0.07 -0.00 -0.04 7.15 7.03 1xpvA6 TYR 6 HE2 0.12 -0.01 -0.08 -0.04 6.85 6.84 1xpvA6 GLN 7 H -0.07 0.63 0.50 -0.55 8.47 8.98 1xpvA6 GLN 7 HA -0.08 0.19 0.78 -0.75 4.36 4.50 1xpvA6 GLN 7 HB2 -0.06 -0.10 0.04 -0.04 2.15 1.98 1xpvA6 GLN 7 HB3 -0.12 0.13 -0.20 -0.04 2.02 1.80 1xpvA6 GLN 7 HG2 -0.40 0.20 -0.04 -0.04 2.40 2.12 1xpvA6 GLN 7 HG3 -0.05 -0.24 -0.24 -0.04 2.39 1.81 1xpvA6 GLN 7 HE21 0.03 -0.13 -0.10 -0.04 6.97 6.73 1xpvA6 GLN 7 HE22 0.04 0.07 -0.08 -0.04 7.69 7.68 1xpvA6 ARG 8 H -0.03 0.19 0.04 -0.55 8.46 8.12 1xpvA6 ARG 8 HA 0.08 0.17 1.01 -0.75 4.34 4.84 1xpvA6 ARG 8 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 1xpvA6 ARG 8 HB3 -0.00 -0.03 0.24 -0.04 1.80 1.96 1xpvA6 ARG 8 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 1xpvA6 ARG 8 HG3 0.00 0.12 0.05 -0.04 1.67 1.79 1xpvA6 ARG 8 HD2 0.03 -0.03 0.15 -0.04 3.22 3.33 1xpvA6 ARG 8 HD3 0.06 -0.06 0.04 -0.04 3.22 3.22 1xpvA6 ASP 9 H 0.11 0.14 -0.23 -0.55 8.40 7.87 1xpvA6 ASP 9 HA 0.15 0.06 0.30 -0.75 4.63 4.38 1xpvA6 ASP 9 HB2 0.08 -0.02 -0.39 -0.04 2.71 2.34 1xpvA6 ASP 9 HB3 0.04 0.05 0.32 -0.04 2.70 3.07 1xpvA6 ASP 10 H 0.02 0.63 -0.32 -0.55 8.40 8.18 1xpvA6 ASP 10 HA 0.00 0.07 0.32 -0.75 4.63 4.27 1xpvA6 ASP 10 HB2 -0.00 0.16 0.12 -0.04 2.71 2.95 1xpvA6 ASP 10 HB3 -0.02 -0.20 0.06 -0.04 2.70 2.50 1xpvA6 CYS 11 H -0.09 0.19 0.14 -0.55 8.50 8.20 1xpvA6 CYS 11 HA -0.06 0.09 0.76 -0.75 4.58 4.62 1xpvA6 CYS 11 HB2 -0.09 0.01 0.15 -0.04 2.97 3.01 1xpvA6 CYS 11 HB3 -0.05 0.11 0.12 -0.04 2.97 3.11 1xpvA6 HIS 12 H -0.01 0.13 -0.23 -0.55 8.41 7.75 1xpvA6 HIS 12 HA 0.00 0.24 0.68 -0.75 4.63 4.80 1xpvA6 HIS 12 HB2 -0.03 -0.08 -0.09 -0.04 3.26 3.01 1xpvA6 HIS 12 HB3 -0.02 0.07 0.02 -0.04 3.20 3.23 1xpvA6 HIS 12 HD2 0.02 -0.03 0.11 -0.04 6.97 7.02 1xpvA6 HIS 12 HE1 0.01 0.01 -0.00 -0.04 7.75 7.71 1xpvA6 LEU 13 H -0.01 0.19 0.11 -0.55 8.37 8.11 1xpvA6 LEU 13 HA -0.23 0.16 0.42 -0.75 4.35 3.94 1xpvA6 LEU 13 HB2 -0.21 0.00 0.16 -0.04 1.64 1.55 1xpvA6 LEU 13 HB3 -0.39 -0.01 0.09 -0.04 1.64 1.29 1xpvA6 LEU 13 HG -1.59 0.06 0.01 -0.04 1.64 0.07 1xpvA6 LEU 13 HD13 -0.10 0.01 0.05 -0.04 0.93 0.84 1xpvA6 LEU 13 HD23 -0.41 0.02 0.06 -0.04 0.89 0.52 1xpvA6 CYS 14 H -0.16 0.05 -0.08 -0.55 8.50 7.76 1xpvA6 CYS 14 HA -0.20 0.22 0.50 -0.75 4.58 4.35 1xpvA6 CYS 14 HB2 -0.14 0.04 0.07 -0.04 2.97 2.89 1xpvA6 CYS 14 HB3 -0.08 0.06 0.08 -0.04 2.97 2.99 1xpvA6 ASP 15 H -0.02 -0.14 -0.38 -0.55 8.40 7.31 1xpvA6 ASP 15 HA 0.03 0.07 0.28 -0.75 4.63 4.25 1xpvA6 ASP 15 HB2 -0.02 -0.16 -0.37 -0.04 2.71 2.12 1xpvA6 ASP 15 HB3 0.07 0.18 0.00 -0.04 2.70 2.91 1xpvA6 GLN 16 H 0.13 0.74 -0.12 -0.55 8.47 8.67 1xpvA6 GLN 16 HA 0.17 0.01 0.35 -0.75 4.36 4.13 1xpvA6 GLN 16 HB2 0.41 0.12 0.11 -0.04 2.15 2.75 1xpvA6 GLN 16 HB3 0.45 0.02 0.00 -0.04 2.02 2.45 1xpvA6 GLN 16 HG2 0.16 -0.04 0.04 -0.04 2.40 2.52 1xpvA6 GLN 16 HG3 0.19 0.01 0.02 -0.04 2.39 2.57 1xpvA6 GLN 16 HE21 0.16 -0.02 -0.02 -0.04 6.97 7.05 1xpvA6 GLN 16 HE22 0.12 0.00 -0.00 -0.04 7.69 7.77 1xpvA6 ALA 17 H 0.22 0.15 -0.81 -0.55 8.40 7.42 1xpvA6 ALA 17 HA 0.70 0.10 0.50 -0.75 4.34 4.89 1xpvA6 ALA 17 HB3 0.35 0.00 0.11 -0.04 1.41 1.83 1xpvA6 VAL 18 H 0.08 0.59 0.05 -0.55 8.24 8.41 1xpvA6 VAL 18 HA -0.03 0.02 0.37 -0.75 4.13 3.74 1xpvA6 VAL 18 HB 0.06 0.12 0.14 -0.04 2.12 2.40 1xpvA6 VAL 18 HG13 0.16 -0.02 -0.07 -0.04 0.97 1.00 1xpvA6 VAL 18 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1xpvA6 GLU 19 H 0.09 0.46 -0.35 -0.55 8.60 8.25 1xpvA6 GLU 19 HA 0.05 0.02 0.36 -0.75 4.29 3.97 1xpvA6 GLU 19 HB2 0.09 0.07 0.10 -0.04 2.09 2.31 1xpvA6 GLU 19 HB3 0.07 0.06 -0.00 -0.04 1.99 2.08 1xpvA6 GLU 19 HG2 0.05 -0.02 0.03 -0.04 2.34 2.35 1xpvA6 GLU 19 HG3 0.06 -0.01 -0.02 -0.04 2.34 2.33 1xpvA6 ALA 20 H 0.06 0.48 -0.18 -0.55 8.40 8.21 1xpvA6 ALA 20 HA -0.03 -0.06 0.30 -0.75 4.34 3.79 1xpvA6 ALA 20 HB3 -0.19 0.05 -0.02 -0.04 1.41 1.21 1xpvA6 LEU 21 H -0.09 0.44 -0.37 -0.55 8.37 7.81 1xpvA6 LEU 21 HA -0.10 0.03 0.35 -0.75 4.35 3.88 1xpvA6 LEU 21 HB2 -0.09 0.10 0.17 -0.04 1.64 1.77 1xpvA6 LEU 21 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 1xpvA6 LEU 21 HG -0.24 0.02 -0.05 -0.04 1.64 1.33 1xpvA6 LEU 21 HD13 -0.57 -0.01 -0.12 -0.04 0.93 0.19 1xpvA6 LEU 21 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1xpvA6 ALA 22 H 0.04 0.69 0.03 -0.55 8.40 8.62 1xpvA6 ALA 22 HA 0.05 0.00 0.39 -0.75 4.34 4.03 1xpvA6 ALA 22 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1xpvA6 GLN 23 H 0.01 0.87 -0.10 -0.55 8.47 8.70 1xpvA6 GLN 23 HA 0.01 0.00 0.39 -0.75 4.36 4.01 1xpvA6 GLN 23 HB2 -0.01 0.06 0.15 -0.04 2.15 2.31 1xpvA6 GLN 23 HB3 -0.00 -0.11 0.02 -0.04 2.02 1.88 1xpvA6 GLN 23 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1xpvA6 GLN 23 HG3 0.02 0.02 -0.08 -0.04 2.39 2.31 1xpvA6 GLN 23 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1xpvA6 GLN 23 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1xpvA6 ALA 24 H -0.02 0.64 -0.21 -0.55 8.40 8.27 1xpvA6 ALA 24 HA -0.01 -0.02 0.52 -0.75 4.34 4.08 1xpvA6 ALA 24 HB3 -0.03 -0.04 0.21 -0.04 1.41 1.51 1xpvA6 ARG 25 H 0.01 0.34 -0.84 -0.55 8.46 7.42 1xpvA6 ARG 25 HA 0.01 0.03 0.31 -0.75 4.34 3.94 1xpvA6 ARG 25 HB2 0.00 0.02 -0.39 -0.04 1.90 1.48 1xpvA6 ARG 25 HB3 0.00 -0.03 0.21 -0.04 1.80 1.94 1xpvA6 ARG 25 HG2 0.00 0.07 0.08 -0.04 1.67 1.79 1xpvA6 ARG 25 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 1xpvA6 ARG 25 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 1xpvA6 ARG 25 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 1xpvA6 ALA 26 H 0.03 0.39 -0.28 -0.55 8.40 7.99 1xpvA6 ALA 26 HA 0.02 0.08 0.29 -0.75 4.34 3.99 1xpvA6 ALA 26 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.39 1xpvA6 GLY 27 H 0.09 0.12 -0.11 -0.55 8.43 7.99 1xpvA6 GLY 27 HA2 -0.01 0.02 0.16 -0.51 4.01 3.68 1xpvA6 GLY 27 HA3 0.00 0.17 0.69 -0.51 4.01 4.36 1xpvA6 ALA 28 H -0.06 0.21 0.13 -0.55 8.40 8.13 1xpvA6 ALA 28 HA -0.38 0.15 0.85 -0.75 4.34 4.20 1xpvA6 ALA 28 HB3 -0.21 0.01 0.06 -0.04 1.41 1.23 1xpvA6 PHE 29 H -0.76 0.28 0.22 -0.55 8.34 7.53 1xpvA6 PHE 29 HA -0.38 0.04 0.59 -0.75 4.62 4.11 1xpvA6 PHE 29 HB2 -0.09 0.02 -0.07 -0.04 3.15 2.97 1xpvA6 PHE 29 HB3 -0.10 0.12 -0.19 -0.04 3.06 2.86 1xpvA6 PHE 29 HD2 -0.07 0.06 -0.54 -0.04 7.28 6.69 1xpvA6 PHE 29 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1xpvA6 PHE 29 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 1xpvA6 PHE 30 H 0.17 0.59 0.24 -0.55 8.34 8.78 1xpvA6 PHE 30 HA 0.05 0.16 1.01 -0.75 4.62 5.08 1xpvA6 PHE 30 HB2 0.01 0.09 0.13 -0.04 3.15 3.35 1xpvA6 PHE 30 HB3 -0.00 0.02 0.01 -0.04 3.06 3.04 1xpvA6 PHE 30 HD2 0.01 0.05 -0.00 -0.04 7.28 7.30 1xpvA6 PHE 30 HE2 0.00 0.00 -0.04 -0.04 7.38 7.31 1xpvA6 PHE 30 HZ -0.00 0.01 -0.04 -0.04 7.32 7.24 1xpvA6 SER 31 H 0.15 0.17 0.18 -0.55 8.46 8.42 1xpvA6 SER 31 HA -0.08 0.29 1.00 -0.75 4.49 4.94 1xpvA6 SER 31 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1xpvA6 SER 31 HB3 -0.38 -0.03 -0.07 -0.04 3.93 3.40 1xpvA6 VAL 32 H -0.32 0.52 0.23 -0.55 8.24 8.12 1xpvA6 VAL 32 HA -0.15 0.17 0.93 -0.75 4.13 4.33 1xpvA6 VAL 32 HB -0.57 0.01 -0.08 -0.04 2.12 1.45 1xpvA6 VAL 32 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 1xpvA6 VAL 32 HG23 -0.15 0.02 -0.39 -0.04 0.95 0.39 1xpvA6 PHE 33 H 0.29 0.23 0.11 -0.55 8.34 8.41 1xpvA6 PHE 33 HA 0.06 0.29 1.02 -0.75 4.62 5.23 1xpvA6 PHE 33 HB2 0.04 0.06 0.11 -0.04 3.15 3.32 1xpvA6 PHE 33 HB3 0.03 -0.03 0.03 -0.04 3.06 3.05 1xpvA6 PHE 33 HD2 0.02 -0.04 -0.01 -0.04 7.28 7.21 1xpvA6 PHE 33 HE2 0.02 0.04 -0.05 -0.04 7.38 7.35 1xpvA6 PHE 33 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 1xpvA6 ILE 34 H 0.16 0.55 0.27 -0.55 8.25 8.68 1xpvA6 ILE 34 HA 0.18 0.06 0.45 -0.75 4.18 4.12 1xpvA6 ILE 34 HB 0.10 -0.05 -0.06 -0.04 1.89 1.84 1xpvA6 ILE 34 HG12 0.05 0.06 -0.10 -0.04 1.49 1.47 1xpvA6 ILE 34 HG13 0.08 -0.01 -0.23 -0.04 1.21 1.01 1xpvA6 ILE 34 HG23 0.11 0.04 -0.02 -0.04 0.93 1.02 1xpvA6 ILE 34 HD13 0.04 0.00 -0.06 -0.04 0.88 0.83 1xpvA6 ASP 35 H 0.17 0.04 -0.52 -0.55 8.40 7.54 1xpvA6 ASP 35 HA 0.06 0.11 0.47 -0.75 4.63 4.52 1xpvA6 ASP 35 HB2 0.09 -0.05 0.06 -0.04 2.71 2.77 1xpvA6 ASP 35 HB3 0.07 0.02 0.14 -0.04 2.70 2.89 1xpvA6 ASP 36 H 0.07 0.41 -0.14 -0.55 8.40 8.18 1xpvA6 ASP 36 HA 0.03 0.08 0.38 -0.75 4.63 4.36 1xpvA6 ASP 36 HB2 0.05 0.20 -0.10 -0.04 2.71 2.82 1xpvA6 ASP 36 HB3 0.09 0.01 -0.14 -0.04 2.70 2.62 1xpvA6 ASP 37 H 0.08 0.26 0.05 -0.55 8.40 8.24 1xpvA6 ASP 37 HA 0.04 0.25 1.03 -0.75 4.63 5.20 1xpvA6 ASP 37 HB2 0.09 0.08 0.19 -0.04 2.71 3.03 1xpvA6 ASP 37 HB3 0.05 -0.25 0.10 -0.04 2.70 2.56 1xpvA6 ALA 38 H 0.02 0.32 0.16 -0.55 8.40 8.35 1xpvA6 ALA 38 HA 0.01 0.10 0.43 -0.75 4.34 4.13 1xpvA6 ALA 38 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1xpvA6 ALA 39 H 0.00 0.09 -0.21 -0.55 8.40 7.74 1xpvA6 ALA 39 HA -0.03 0.13 0.37 -0.75 4.34 4.05 1xpvA6 ALA 39 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1xpvA6 LEU 40 H 0.01 0.15 -0.24 -0.55 8.37 7.73 1xpvA6 LEU 40 HA -0.16 0.13 0.48 -0.75 4.35 4.05 1xpvA6 LEU 40 HB2 0.08 0.11 0.17 -0.04 1.64 1.96 1xpvA6 LEU 40 HB3 0.06 0.01 0.06 -0.04 1.64 1.72 1xpvA6 LEU 40 HG 0.04 -0.11 0.00 -0.04 1.64 1.53 1xpvA6 LEU 40 HD13 0.22 0.00 -0.01 -0.04 0.93 1.09 1xpvA6 LEU 40 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 1xpvA6 GLU 41 H 0.01 0.33 -0.18 -0.55 8.60 8.21 1xpvA6 GLU 41 HA 0.04 -0.06 0.49 -0.75 4.29 4.01 1xpvA6 GLU 41 HB2 0.01 0.01 0.24 -0.04 2.09 2.32 1xpvA6 GLU 41 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1xpvA6 GLU 41 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 1xpvA6 GLU 41 HG3 0.03 -0.07 -0.06 -0.04 2.34 2.21 1xpvA6 SER 42 H -0.03 0.83 0.02 -0.55 8.46 8.74 1xpvA6 SER 42 HA -0.02 0.05 0.39 -0.75 4.49 4.16 1xpvA6 SER 42 HB2 -0.03 0.08 0.10 -0.04 3.95 4.07 1xpvA6 SER 42 HB3 -0.05 0.03 -0.07 -0.04 3.93 3.80 1xpvA6 ALA 43 H -0.12 0.24 -0.42 -0.55 8.40 7.55 1xpvA6 ALA 43 HA -0.18 0.05 0.47 -0.75 4.34 3.93 1xpvA6 ALA 43 HB3 -0.41 -0.02 0.10 -0.04 1.41 1.04 1xpvA6 TYR 44 H -0.10 0.53 -0.21 -0.55 8.29 7.96 1xpvA6 TYR 44 HA -0.07 0.18 0.81 -0.75 4.56 4.72 1xpvA6 TYR 44 HB2 -0.13 0.09 0.12 -0.04 3.06 3.10 1xpvA6 TYR 44 HB3 -0.11 -0.14 -0.54 -0.04 2.98 2.16 1xpvA6 TYR 44 HD2 -0.25 -0.04 -0.02 -0.04 7.15 6.79 1xpvA6 TYR 44 HE2 -0.68 -0.04 -0.06 -0.04 6.85 6.04 1xpvA6 GLY 45 H 0.10 0.11 0.14 -0.55 8.43 8.23 1xpvA6 GLY 45 HA2 0.02 -0.08 0.45 -0.51 4.01 3.89 1xpvA6 GLY 45 HA3 0.01 0.13 0.43 -0.51 4.01 4.08 1xpvA6 LEU 46 H 0.02 0.69 0.42 -0.55 8.37 8.95 1xpvA6 LEU 46 HA -0.04 0.12 0.81 -0.75 4.35 4.48 1xpvA6 LEU 46 HB2 -0.00 0.07 0.15 -0.04 1.64 1.82 1xpvA6 LEU 46 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 1xpvA6 LEU 46 HG -0.01 0.01 0.03 -0.04 1.64 1.64 1xpvA6 LEU 46 HD13 -0.04 -0.01 0.08 -0.04 0.93 0.93 1xpvA6 LEU 46 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1xpvA6 ARG 47 H 0.05 0.45 -0.26 -0.55 8.46 8.15 1xpvA6 ARG 47 HA -0.03 0.17 0.57 -0.75 4.34 4.30 1xpvA6 ARG 47 HB2 0.24 0.03 0.11 -0.04 1.90 2.25 1xpvA6 ARG 47 HB3 0.10 0.01 0.09 -0.04 1.80 1.97 1xpvA6 ARG 47 HG2 0.07 -0.01 0.02 -0.04 1.67 1.70 1xpvA6 ARG 47 HG3 0.05 -0.09 -0.11 -0.04 1.67 1.48 1xpvA6 ARG 47 HD2 0.04 -0.01 0.08 -0.04 3.22 3.29 1xpvA6 ARG 47 HD3 0.09 0.13 0.17 -0.04 3.22 3.57 1xpvA6 VAL 48 H -0.11 0.22 -1.06 -0.55 8.24 6.74 1xpvA6 VAL 48 HA -0.21 -0.01 0.16 -0.75 4.13 3.32 1xpvA6 VAL 48 HB -0.14 0.07 -0.07 -0.04 2.12 1.93 1xpvA6 VAL 48 HG13 -0.10 -0.01 -0.46 -0.04 0.97 0.36 1xpvA6 VAL 48 HG23 -0.03 0.06 -0.16 -0.04 0.95 0.78 1xpvA6 PRO 49 HA -0.13 0.24 0.50 -0.51 4.44 4.53 1xpvA6 PRO 49 HB2 -0.30 0.08 0.16 -0.04 2.28 2.17 1xpvA6 PRO 49 HB3 -0.52 -0.08 -0.07 -0.04 2.02 1.30 1xpvA6 PRO 49 HG2 -1.01 0.05 0.03 -0.04 2.03 1.07 1xpvA6 PRO 49 HG3 -0.98 -0.10 -0.04 -0.04 2.03 0.87 1xpvA6 PRO 49 HD2 -0.25 0.08 -0.18 -0.04 3.68 3.28 1xpvA6 PRO 49 HD3 -0.31 -0.02 0.00 -0.04 3.65 3.29 1xpvA6 VAL 50 H -0.12 0.60 0.17 -0.55 8.24 8.33 1xpvA6 VAL 50 HA 0.03 0.22 0.93 -0.75 4.13 4.56 1xpvA6 VAL 50 HB -0.50 0.01 0.10 -0.04 2.12 1.68 1xpvA6 VAL 50 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 1xpvA6 VAL 50 HG23 -0.01 -0.05 -0.17 -0.04 0.95 0.68 1xpvA6 LEU 51 H 0.06 0.37 0.12 -0.55 8.37 8.37 1xpvA6 LEU 51 HA 0.01 0.11 0.84 -0.75 4.35 4.56 1xpvA6 LEU 51 HB2 0.07 0.07 0.05 -0.04 1.64 1.79 1xpvA6 LEU 51 HB3 -0.07 -0.02 0.00 -0.04 1.64 1.51 1xpvA6 LEU 51 HG -0.09 -0.05 -0.10 -0.04 1.64 1.36 1xpvA6 LEU 51 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.61 1xpvA6 LEU 51 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 1xpvA6 ARG 52 H 0.08 0.54 0.35 -0.55 8.46 8.88 1xpvA6 ARG 52 HA 0.23 0.26 1.14 -0.75 4.34 5.22 1xpvA6 ARG 52 HB2 0.26 -0.03 0.05 -0.04 1.90 2.15 1xpvA6 ARG 52 HB3 0.14 -0.03 0.13 -0.04 1.80 1.99 1xpvA6 ARG 52 HG2 0.17 0.03 -0.04 -0.04 1.67 1.78 1xpvA6 ARG 52 HG3 0.20 0.08 0.25 -0.04 1.67 2.16 1xpvA6 ARG 52 HD2 0.23 -0.01 -0.06 -0.04 3.22 3.34 1xpvA6 ARG 52 HD3 0.36 -0.05 -0.04 -0.04 3.22 3.45 1xpvA6 ASP 53 H 0.24 0.43 0.33 -0.55 8.40 8.85 1xpvA6 ASP 53 HA 0.13 0.29 1.04 -0.75 4.63 5.34 1xpvA6 ASP 53 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.65 1xpvA6 ASP 53 HB3 0.05 0.11 -0.02 -0.04 2.70 2.79 1xpvA6 PRO 54 HA 0.06 0.09 0.49 -0.51 4.44 4.57 1xpvA6 PRO 54 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 1xpvA6 PRO 54 HB3 0.06 -0.00 0.08 -0.04 2.02 2.11 1xpvA6 PRO 54 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1xpvA6 PRO 54 HG3 0.03 0.22 -0.03 -0.04 2.03 2.21 1xpvA6 PRO 54 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 1xpvA6 PRO 54 HD3 0.05 0.29 0.23 -0.04 3.65 4.18 1xpvA6 MET 55 H 0.00 0.05 -0.21 -0.55 8.47 7.76 1xpvA6 MET 55 HA -0.00 0.15 0.41 -0.75 4.52 4.33 1xpvA6 MET 55 HB2 -0.05 -0.16 -0.04 -0.04 2.15 1.86 1xpvA6 MET 55 HB3 -0.03 0.10 -0.20 -0.04 2.03 1.86 1xpvA6 MET 55 HG2 -0.07 0.14 -0.02 -0.04 2.63 2.65 1xpvA6 MET 55 HG3 -0.05 -0.08 -0.01 -0.04 2.56 2.37 1xpvA6 MET 55 HE3 -0.12 0.01 0.02 -0.04 2.10 1.97 1xpvA6 GLY 56 H 0.07 -0.08 -0.25 -0.55 8.43 7.63 1xpvA6 GLY 56 HA2 0.09 0.05 0.20 -0.51 4.01 3.84 1xpvA6 GLY 56 HA3 0.07 0.19 0.87 -0.51 4.01 4.62 1xpvA6 ARG 57 H 0.16 0.05 0.18 -0.55 8.46 8.30 1xpvA6 ARG 57 HA 0.18 0.23 0.85 -0.75 4.34 4.84 1xpvA6 ARG 57 HB2 0.34 -0.01 -0.09 -0.04 1.90 2.10 1xpvA6 ARG 57 HB3 0.40 0.02 0.07 -0.04 1.80 2.25 1xpvA6 ARG 57 HG2 0.11 0.18 -0.88 -0.04 1.67 1.05 1xpvA6 ARG 57 HG3 0.04 0.02 -0.33 -0.04 1.67 1.36 1xpvA6 ARG 57 HD2 0.09 0.02 -0.10 -0.04 3.22 3.19 1xpvA6 ARG 57 HD3 0.20 0.01 -0.02 -0.04 3.22 3.38 1xpvA6 GLU 58 H 0.27 0.25 0.18 -0.55 8.60 8.76 1xpvA6 GLU 58 HA 0.20 0.34 1.00 -0.75 4.29 5.07 1xpvA6 GLU 58 HB2 0.11 -0.06 -0.02 -0.04 2.09 2.08 1xpvA6 GLU 58 HB3 0.09 0.06 -0.06 -0.04 1.99 2.05 1xpvA6 GLU 58 HG2 0.20 0.15 -0.01 -0.04 2.34 2.64 1xpvA6 GLU 58 HG3 0.17 -0.07 -0.35 -0.04 2.34 2.04 1xpvA6 LEU 59 H -0.24 0.61 0.30 -0.55 8.37 8.50 1xpvA6 LEU 59 HA -0.60 0.13 0.94 -0.75 4.35 4.06 1xpvA6 LEU 59 HB2 -1.84 0.01 0.02 -0.04 1.64 -0.22 1xpvA6 LEU 59 HB3 -0.45 0.05 -0.01 -0.04 1.64 1.19 1xpvA6 LEU 59 HG -2.84 0.01 -0.02 -0.04 1.64 -1.25 1xpvA6 LEU 59 HD13 -0.40 0.00 -0.00 -0.04 0.93 0.49 1xpvA6 LEU 59 HD23 -0.33 0.05 0.07 -0.04 0.89 0.63 1xpvA6 ASP 60 H -0.22 0.09 0.12 -0.55 8.40 7.85 1xpvA6 ASP 60 HA -0.08 0.03 0.38 -0.75 4.63 4.21 1xpvA6 ASP 60 HB2 -0.14 -0.03 0.14 -0.04 2.71 2.65 1xpvA6 ASP 60 HB3 -0.23 0.21 -0.07 -0.04 2.70 2.56 1xpvA6 TRP 61 H 0.00 0.04 0.18 -0.55 7.97 7.64 1xpvA6 TRP 61 HA -0.49 0.24 0.48 -0.75 4.62 4.09 1xpvA6 TRP 61 HB2 -0.20 0.20 0.16 -0.04 3.23 3.34 1xpvA6 TRP 61 HB3 -0.21 -0.10 0.19 -0.04 3.23 3.08 1xpvA6 TRP 61 HD1 -0.13 -0.01 0.02 -0.04 7.22 7.06 1xpvA6 TRP 61 HE1 -0.10 -0.04 -0.01 -0.04 10.20 10.01 1xpvA6 TRP 61 HE3 -0.42 0.11 0.12 -0.04 7.59 7.36 1xpvA6 TRP 61 HZ2 -0.05 -0.06 0.00 -0.04 7.44 7.29 1xpvA6 TRP 61 HZ3 0.14 -0.10 -0.08 -0.04 7.13 7.05 1xpvA6 TRP 61 HH2 0.02 -0.11 -0.03 -0.04 7.19 7.03 1xpvA6 PRO 62 HA -1.67 0.06 0.56 -0.51 4.44 2.88 1xpvA6 PRO 62 HB2 -0.48 0.02 0.02 -0.04 2.28 1.81 1xpvA6 PRO 62 HB3 -0.82 0.00 0.07 -0.04 2.02 1.24 1xpvA6 PRO 62 HG2 -0.31 0.03 0.08 -0.04 2.03 1.79 1xpvA6 PRO 62 HG3 -0.34 0.03 0.07 -0.04 2.03 1.74 1xpvA6 PRO 62 HD2 -0.31 -0.04 0.02 -0.04 3.68 3.30 1xpvA6 PRO 62 HD3 -0.24 0.08 0.18 -0.04 3.65 3.63 1xpvA6 PHE 63 H -0.55 0.25 0.26 -0.55 8.34 7.74 1xpvA6 PHE 63 HA -0.20 0.09 0.56 -0.75 4.62 4.32 1xpvA6 PHE 63 HB2 -0.14 -0.14 0.07 -0.04 3.15 2.91 1xpvA6 PHE 63 HB3 -0.21 0.09 -0.13 -0.04 3.06 2.77 1xpvA6 PHE 63 HD2 -0.23 -0.11 -0.12 -0.04 7.28 6.78 1xpvA6 PHE 63 HE2 0.03 -0.14 -0.03 -0.04 7.38 7.21 1xpvA6 PHE 63 HZ 0.26 -0.18 0.04 -0.04 7.32 7.39 1xpvA6 ASP 64 H 0.07 0.09 0.12 -0.55 8.40 8.13 1xpvA6 ASP 64 HA 0.02 0.32 0.97 -0.75 4.63 5.19 1xpvA6 ASP 64 HB2 0.00 -0.25 0.07 -0.04 2.71 2.49 1xpvA6 ASP 64 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.86 1xpvA6 ALA 65 H -0.01 0.19 0.20 -0.55 8.40 8.23 1xpvA6 ALA 65 HA -0.06 0.27 0.62 -0.75 4.34 4.41 1xpvA6 ALA 65 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1xpvA6 PRO 66 HA 0.01 0.20 0.56 -0.51 4.44 4.70 1xpvA6 PRO 66 HB2 0.01 0.07 -0.01 -0.04 2.28 2.31 1xpvA6 PRO 66 HB3 0.01 0.11 0.10 -0.04 2.02 2.19 1xpvA6 PRO 66 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1xpvA6 PRO 66 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 1xpvA6 PRO 66 HD2 -0.00 -0.09 0.20 -0.04 3.68 3.75 1xpvA6 PRO 66 HD3 -0.00 0.18 0.24 -0.04 3.65 4.03 1xpvA6 ARG 67 H 0.01 0.02 -0.38 -0.55 8.46 7.55 1xpvA6 ARG 67 HA 0.05 0.19 0.50 -0.75 4.34 4.33 1xpvA6 ARG 67 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 1xpvA6 ARG 67 HB3 0.03 -0.10 -0.01 -0.04 1.80 1.69 1xpvA6 ARG 67 HG2 0.02 0.07 0.01 -0.04 1.67 1.73 1xpvA6 ARG 67 HG3 0.04 0.04 0.06 -0.04 1.67 1.76 1xpvA6 ARG 67 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1xpvA6 ARG 67 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.21 1xpvA6 LEU 68 H -0.02 0.22 -0.40 -0.55 8.37 7.62 1xpvA6 LEU 68 HA 0.04 0.11 0.55 -0.75 4.35 4.29 1xpvA6 LEU 68 HB2 -0.32 0.09 0.12 -0.04 1.64 1.49 1xpvA6 LEU 68 HB3 -0.13 0.10 0.13 -0.04 1.64 1.69 1xpvA6 LEU 68 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 1xpvA6 LEU 68 HD13 -0.93 -0.01 -0.06 -0.04 0.93 -0.12 1xpvA6 LEU 68 HD23 -0.17 0.01 -0.19 -0.04 0.89 0.50 1xpvA6 ARG 69 H 0.03 0.41 -0.09 -0.55 8.46 8.26 1xpvA6 ARG 69 HA 0.06 0.14 0.49 -0.75 4.34 4.27 1xpvA6 ARG 69 HB2 0.01 0.15 0.22 -0.04 1.90 2.24 1xpvA6 ARG 69 HB3 0.02 -0.10 0.21 -0.04 1.80 1.89 1xpvA6 ARG 69 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 1xpvA6 ARG 69 HG3 0.01 -0.10 -0.26 -0.04 1.67 1.28 1xpvA6 ARG 69 HD2 0.01 -0.12 0.06 -0.04 3.22 3.12 1xpvA6 ARG 69 HD3 0.01 0.25 0.07 -0.04 3.22 3.51 1xpvA6 ALA 70 H 0.06 0.46 -0.17 -0.55 8.40 8.21 1xpvA6 ALA 70 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1xpvA6 ALA 70 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 1xpvA6 TRP 71 H 0.26 0.16 -0.85 -0.55 7.97 6.99 1xpvA6 TRP 71 HA 0.01 0.03 0.41 -0.75 4.62 4.31 1xpvA6 TRP 71 HB2 0.02 0.03 0.10 -0.04 3.23 3.33 1xpvA6 TRP 71 HB3 -0.00 0.17 0.11 -0.04 3.23 3.47 1xpvA6 TRP 71 HD1 0.03 -0.02 -0.00 -0.04 7.22 7.18 1xpvA6 TRP 71 HE1 0.04 -0.03 -0.10 -0.04 10.20 10.07 1xpvA6 TRP 71 HE3 -0.02 0.20 -0.07 -0.04 7.59 7.66 1xpvA6 TRP 71 HZ2 0.05 -0.13 -0.42 -0.04 7.44 6.90 1xpvA6 TRP 71 HZ3 -0.01 -0.01 -0.17 -0.04 7.13 6.90 1xpvA6 TRP 71 HH2 0.03 -0.01 -0.36 -0.04 7.19 6.81 1xpvA6 LEU 72 H 0.14 0.30 -0.21 -0.55 8.37 8.06 1xpvA6 LEU 72 HA -0.46 0.00 0.42 -0.75 4.35 3.56 1xpvA6 LEU 72 HB2 0.00 0.10 0.25 -0.04 1.64 1.95 1xpvA6 LEU 72 HB3 -0.07 -0.00 0.04 -0.04 1.64 1.56 1xpvA6 LEU 72 HG 0.30 0.22 0.10 -0.04 1.64 2.23 1xpvA6 LEU 72 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1xpvA6 LEU 72 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1xpvA6 ASP 73 H -0.04 0.66 0.01 -0.55 8.40 8.48 1xpvA6 ASP 73 HA -0.07 0.05 0.37 -0.75 4.63 4.22 1xpvA6 ASP 73 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1xpvA6 ASP 73 HB3 -0.02 0.02 -0.09 -0.04 2.70 2.56 1xpvA6 ALA 74 H -0.07 0.40 -0.46 -0.55 8.40 7.73 1xpvA6 ALA 74 HA -0.04 -0.09 0.27 -0.75 4.34 3.73 1xpvA6 ALA 74 HB3 -0.06 -0.05 0.07 -0.04 1.41 1.33 1xpvA6 ALA 75 H -0.23 0.29 -0.83 -0.55 8.40 7.08 1xpvA6 ALA 75 HA -0.21 -0.01 0.33 -0.75 4.34 3.69 1xpvA6 ALA 75 HB3 -0.11 0.04 0.05 -0.04 1.41 1.34 1xpvA6 PRO 76 HA -0.01 0.12 0.44 -0.51 4.44 4.49 1xpvA6 PRO 76 HB2 0.02 -0.09 -0.10 -0.04 2.28 2.06 1xpvA6 PRO 76 HB3 0.00 0.01 -0.00 -0.04 2.02 1.99 1xpvA6 PRO 76 HG2 -0.12 -0.04 -0.15 -0.04 2.03 1.67 1xpvA6 PRO 76 HG3 -0.22 0.02 -0.07 -0.04 2.03 1.72 1xpvA6 PRO 76 HD2 -0.26 0.08 0.08 -0.04 3.68 3.53 1xpvA6 PRO 76 HD3 -0.41 0.21 0.02 -0.04 3.65 3.44 1xpvA6 HIS 77 H 0.15 0.01 0.10 -0.55 8.41 8.13 1xpvA6 HIS 77 HA -0.02 0.18 0.50 -0.75 4.63 4.54 1xpvA6 HIS 77 HB2 0.00 -0.07 0.18 -0.04 3.26 3.33 1xpvA6 HIS 77 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 1xpvA6 HIS 77 HD2 -0.01 0.03 0.02 -0.04 6.97 6.96 1xpvA6 HIS 77 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 1xpvA6 ALA 78 H 0.11 -0.02 -0.05 -0.55 8.40 7.90 1xpvA6 ALA 78 HA 0.06 0.01 0.12 -0.75 4.34 3.78 1xpvA6 ALA 78 HB3 0.03 0.12 -0.38 -0.04 1.41 1.14