============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 7 0.900 3.827 -9.447 -13.611 -99.200 -91.000 PHE 18 1.000 0.496 -2.695 -9.064 -99.200 -91.000 HIS 19 0.900 1.750 4.000 -15.211 -99.200 -91.000 TRP 31 1.040 3.322 3.184 -5.694 -99.200 -91.000 TRP6 31 1.020 1.865 2.472 -7.449 -99.200 -91.000 PHE 33 1.000 4.299 -2.403 -2.962 -99.200 -91.000 HIS 49 0.900 1.520 -3.363 -5.131 -99.200 -91.000 TYR 51 0.840 0.368 -8.077 -4.621 -99.200 -91.000 TYR 57 0.840 -1.519 -10.391 -1.599 -99.200 -91.000 HIS 58 0.900 -6.932 -1.557 -1.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4rA8 ALA 8 H -0.05 0.15 0.05 -0.55 8.40 8.01 1b4rA8 ALA 8 HA -0.00 0.03 0.06 -0.75 4.34 3.67 1b4rA8 ALA 8 HB3 -0.02 -0.07 -0.26 -0.04 1.41 1.02 1b4rA8 THR 9 H 0.02 0.77 0.30 -0.55 8.28 8.82 1b4rA8 THR 9 HA 0.00 0.08 0.54 -0.75 4.39 4.26 1b4rA8 THR 9 HB 0.02 0.10 0.19 -0.04 4.32 4.59 1b4rA8 THR 9 HG23 0.03 -0.07 -0.13 -0.04 1.22 1.01 1b4rA8 LEU 10 H -0.00 0.14 0.17 -0.55 8.37 8.13 1b4rA8 LEU 10 HA 0.04 0.07 0.52 -0.75 4.35 4.22 1b4rA8 LEU 10 HB2 0.02 0.01 0.23 -0.04 1.64 1.86 1b4rA8 LEU 10 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.63 1b4rA8 LEU 10 HG 0.02 -0.11 -0.05 -0.04 1.64 1.46 1b4rA8 LEU 10 HD13 0.00 0.04 0.09 -0.04 0.93 1.02 1b4rA8 LEU 10 HD23 0.05 -0.03 -0.14 -0.04 0.89 0.73 1b4rA8 VAL 11 H -0.03 0.49 0.24 -0.55 8.24 8.40 1b4rA8 VAL 11 HA -0.16 0.11 0.96 -0.75 4.13 4.29 1b4rA8 VAL 11 HB -1.56 0.16 0.17 -0.04 2.12 0.84 1b4rA8 VAL 11 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.73 1b4rA8 VAL 11 HG23 -0.22 -0.01 -0.34 -0.04 0.95 0.34 1b4rA8 GLY 12 H -0.22 0.18 -0.04 -0.55 8.43 7.80 1b4rA8 GLY 12 HA2 -0.86 0.18 0.97 -0.51 4.01 3.79 1b4rA8 GLY 12 HA3 -1.23 -0.08 0.28 -0.51 4.01 2.47 1b4rA8 PRO 13 HA -0.09 -0.02 0.48 -0.51 4.44 4.29 1b4rA8 PRO 13 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1b4rA8 PRO 13 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1b4rA8 PRO 13 HG2 0.03 0.13 0.04 -0.04 2.03 2.19 1b4rA8 PRO 13 HG3 0.14 -0.02 -0.05 -0.04 2.03 2.06 1b4rA8 PRO 13 HD2 -0.16 0.28 0.41 -0.04 3.68 4.17 1b4rA8 PRO 13 HD3 -0.15 -0.06 -0.67 -0.04 3.65 2.73 1b4rA8 HIS 14 H -0.03 0.09 0.15 -0.55 8.41 8.07 1b4rA8 HIS 14 HA -0.05 0.03 0.38 -0.75 4.63 4.25 1b4rA8 HIS 14 HB2 -0.07 -0.06 0.54 -0.04 3.26 3.64 1b4rA8 HIS 14 HB3 -0.09 0.00 -0.25 -0.04 3.20 2.82 1b4rA8 HIS 14 HD2 -0.02 0.11 0.13 -0.04 6.97 7.14 1b4rA8 HIS 14 HE1 -0.00 0.07 -0.03 -0.04 7.75 7.75 1b4rA8 GLY 15 H 0.03 0.16 0.14 -0.55 8.43 8.21 1b4rA8 GLY 15 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.77 1b4rA8 GLY 15 HA3 -0.08 0.25 0.97 -0.51 4.01 4.64 1b4rA8 PRO 16 HA 0.05 0.08 0.50 -0.51 4.44 4.55 1b4rA8 PRO 16 HB2 0.04 0.03 -0.08 -0.04 2.28 2.23 1b4rA8 PRO 16 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1b4rA8 PRO 16 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 1b4rA8 PRO 16 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1b4rA8 PRO 16 HD2 -0.04 0.23 0.25 -0.04 3.68 4.08 1b4rA8 PRO 16 HD3 -0.02 0.08 0.23 -0.04 3.65 3.91 1b4rA8 LEU 17 H 0.04 0.19 0.09 -0.55 8.37 8.13 1b4rA8 LEU 17 HA 0.02 0.19 0.82 -0.75 4.35 4.63 1b4rA8 LEU 17 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 1b4rA8 LEU 17 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 1b4rA8 LEU 17 HG 0.04 -0.07 -0.13 -0.04 1.64 1.43 1b4rA8 LEU 17 HD13 -0.18 0.01 -0.15 -0.04 0.93 0.56 1b4rA8 LEU 17 HD23 0.03 0.06 -0.44 -0.04 0.89 0.49 1b4rA8 ALA 18 H 0.06 0.19 -0.03 -0.55 8.40 8.07 1b4rA8 ALA 18 HA 0.03 0.23 0.75 -0.75 4.34 4.60 1b4rA8 ALA 18 HB3 0.04 0.01 -0.00 -0.04 1.41 1.41 1b4rA8 SER 19 H 0.03 0.36 0.13 -0.55 8.46 8.44 1b4rA8 SER 19 HA 0.06 -0.05 -0.05 -0.75 4.49 3.69 1b4rA8 SER 19 HB2 0.05 -0.09 -0.17 -0.04 3.95 3.70 1b4rA8 SER 19 HB3 0.03 -0.12 0.12 -0.04 3.93 3.92 1b4rA8 GLY 20 H 0.04 0.03 0.06 -0.55 8.43 8.01 1b4rA8 GLY 20 HA2 0.01 -0.03 0.47 -0.51 4.01 3.95 1b4rA8 GLY 20 HA3 0.02 0.04 0.65 -0.51 4.01 4.20 1b4rA8 GLN 21 H 0.00 0.33 0.22 -0.55 8.47 8.48 1b4rA8 GLN 21 HA -0.01 0.17 0.91 -0.75 4.36 4.68 1b4rA8 GLN 21 HB2 0.01 0.15 -0.12 -0.04 2.15 2.15 1b4rA8 GLN 21 HB3 -0.07 -0.11 -0.02 -0.04 2.02 1.77 1b4rA8 GLN 21 HG2 -0.21 0.05 -0.07 -0.04 2.40 2.13 1b4rA8 GLN 21 HG3 0.00 -0.13 0.07 -0.04 2.39 2.29 1b4rA8 GLN 21 HE21 0.31 0.03 0.01 -0.04 6.97 7.28 1b4rA8 GLN 21 HE22 0.12 -0.03 -0.00 -0.04 7.69 7.73 1b4rA8 LEU 22 H -0.05 0.19 0.09 -0.55 8.37 8.05 1b4rA8 LEU 22 HA -0.17 0.26 1.05 -0.75 4.35 4.74 1b4rA8 LEU 22 HB2 -0.05 -0.04 0.01 -0.04 1.64 1.52 1b4rA8 LEU 22 HB3 -0.02 -0.02 0.20 -0.04 1.64 1.76 1b4rA8 LEU 22 HG -0.06 -0.06 -0.07 -0.04 1.64 1.42 1b4rA8 LEU 22 HD13 -0.08 0.06 -0.27 -0.04 0.93 0.61 1b4rA8 LEU 22 HD23 -0.16 -0.02 -0.23 -0.04 0.89 0.44 1b4rA8 ALA 23 H -0.19 0.30 0.17 -0.55 8.40 8.13 1b4rA8 ALA 23 HA -0.43 0.13 0.54 -0.75 4.34 3.83 1b4rA8 ALA 23 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.36 1b4rA8 ALA 24 H 0.04 0.53 0.26 -0.55 8.40 8.69 1b4rA8 ALA 24 HA 0.02 0.02 1.22 -0.75 4.34 4.84 1b4rA8 ALA 24 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1b4rA8 PHE 25 H 0.08 0.15 0.07 -0.55 8.34 8.08 1b4rA8 PHE 25 HA -0.04 0.22 0.99 -0.75 4.62 5.03 1b4rA8 PHE 25 HB2 -1.11 -0.11 -0.25 -0.04 3.15 1.64 1b4rA8 PHE 25 HB3 -0.10 -0.03 -0.06 -0.04 3.06 2.82 1b4rA8 PHE 25 HD2 0.07 -0.06 -0.36 -0.04 7.28 6.89 1b4rA8 PHE 25 HE2 -0.14 -0.04 -0.19 -0.04 7.38 6.96 1b4rA8 PHE 25 HZ -0.21 0.00 -0.18 -0.04 7.32 6.90 1b4rA8 HIS 26 H 0.48 0.47 0.29 -0.55 8.41 9.09 1b4rA8 HIS 26 HA 0.58 -0.01 0.56 -0.75 4.63 5.00 1b4rA8 HIS 26 HB2 0.18 0.07 0.25 -0.04 3.26 3.72 1b4rA8 HIS 26 HB3 0.13 0.04 -0.35 -0.04 3.20 2.97 1b4rA8 HIS 26 HD2 0.05 0.01 -0.11 -0.04 6.97 6.87 1b4rA8 HIS 26 HE1 0.06 -0.08 -0.24 -0.04 7.75 7.45 1b4rA8 ILE 27 H 0.49 0.55 0.20 -0.55 8.25 8.94 1b4rA8 ILE 27 HA 0.07 0.38 1.00 -0.75 4.18 4.88 1b4rA8 ILE 27 HB -0.00 -0.07 -0.17 -0.04 1.89 1.60 1b4rA8 ILE 27 HG12 0.25 -0.03 -0.22 -0.04 1.49 1.45 1b4rA8 ILE 27 HG13 -0.32 -0.04 -0.24 -0.04 1.21 0.58 1b4rA8 ILE 27 HG23 -0.12 -0.07 -0.32 -0.04 0.93 0.38 1b4rA8 ILE 27 HD13 -1.41 -0.00 -0.34 -0.04 0.88 -0.91 1b4rA8 ALA 28 H 0.07 0.37 0.15 -0.55 8.40 8.44 1b4rA8 ALA 28 HA 0.13 0.21 0.90 -0.75 4.34 4.83 1b4rA8 ALA 28 HB3 0.16 0.01 -0.05 -0.04 1.41 1.50 1b4rA8 ALA 29 H 0.05 0.21 -0.15 -0.55 8.40 7.97 1b4rA8 ALA 29 HA 0.02 0.05 0.39 -0.75 4.34 4.06 1b4rA8 ALA 29 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1b4rA8 PRO 30 HA 0.01 0.12 0.40 -0.51 4.44 4.46 1b4rA8 PRO 30 HB2 0.01 0.05 -0.11 -0.04 2.28 2.19 1b4rA8 PRO 30 HB3 0.00 0.04 -0.11 -0.04 2.02 1.91 1b4rA8 PRO 30 HG2 0.01 0.03 -0.12 -0.04 2.03 1.92 1b4rA8 PRO 30 HG3 -0.01 0.02 -0.19 -0.04 2.03 1.81 1b4rA8 PRO 30 HD2 0.03 0.04 -0.13 -0.04 3.68 3.57 1b4rA8 PRO 30 HD3 0.00 0.16 -0.04 -0.04 3.65 3.73 1b4rA8 LEU 31 H 0.02 0.44 0.17 -0.55 8.37 8.46 1b4rA8 LEU 31 HA 0.02 -0.02 0.28 -0.75 4.35 3.88 1b4rA8 LEU 31 HB2 0.01 -0.00 0.16 -0.04 1.64 1.77 1b4rA8 LEU 31 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 1b4rA8 LEU 31 HG 0.02 -0.03 0.06 -0.04 1.64 1.65 1b4rA8 LEU 31 HD13 0.01 0.03 0.07 -0.04 0.93 1.00 1b4rA8 LEU 31 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1b4rA8 PRO 32 HA 0.01 0.11 0.46 -0.51 4.44 4.52 1b4rA8 PRO 32 HB2 0.01 0.02 0.19 -0.04 2.28 2.46 1b4rA8 PRO 32 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1b4rA8 PRO 32 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.95 1b4rA8 PRO 32 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 1b4rA8 PRO 32 HD2 0.01 -0.08 -0.50 -0.04 3.68 3.07 1b4rA8 PRO 32 HD3 0.01 0.08 0.04 -0.04 3.65 3.74 1b4rA8 VAL 33 H 0.02 0.47 -0.05 -0.55 8.24 8.14 1b4rA8 VAL 33 HA 0.02 0.03 0.55 -0.75 4.13 3.98 1b4rA8 VAL 33 HB 0.05 0.01 -0.01 -0.04 2.12 2.13 1b4rA8 VAL 33 HG13 0.05 -0.04 -0.46 -0.04 0.97 0.48 1b4rA8 VAL 33 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1b4rA8 THR 34 H 0.03 0.07 0.21 -0.55 8.28 8.04 1b4rA8 THR 34 HA 0.03 0.19 0.99 -0.75 4.39 4.84 1b4rA8 THR 34 HB 0.02 0.05 0.00 -0.04 4.32 4.35 1b4rA8 THR 34 HG23 0.02 -0.01 0.20 -0.04 1.22 1.38 1b4rA8 ALA 35 H 0.03 0.09 0.28 -0.55 8.40 8.26 1b4rA8 ALA 35 HA 0.07 0.11 0.82 -0.75 4.34 4.58 1b4rA8 ALA 35 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 1b4rA8 THR 36 H 0.13 0.61 0.14 -0.55 8.28 8.61 1b4rA8 THR 36 HA -0.00 0.07 1.01 -0.75 4.39 4.71 1b4rA8 THR 36 HB 0.05 -0.03 -0.15 -0.04 4.32 4.14 1b4rA8 THR 36 HG23 0.51 -0.03 -0.21 -0.04 1.22 1.44 1b4rA8 ARG 37 H -0.08 0.50 0.14 -0.55 8.46 8.46 1b4rA8 ARG 37 HA 0.10 0.42 1.31 -0.75 4.34 5.42 1b4rA8 ARG 37 HB2 -0.02 0.07 0.20 -0.04 1.90 2.11 1b4rA8 ARG 37 HB3 -0.02 -0.06 0.20 -0.04 1.80 1.88 1b4rA8 ARG 37 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.56 1b4rA8 ARG 37 HG3 0.01 0.20 0.09 -0.04 1.67 1.93 1b4rA8 ARG 37 HD2 0.01 -0.04 0.00 -0.04 3.22 3.16 1b4rA8 ARG 37 HD3 0.02 -0.02 -0.19 -0.04 3.22 2.98 1b4rA8 TRP 38 H 0.42 0.32 0.18 -0.55 7.97 8.34 1b4rA8 TRP 38 HA 0.02 0.19 0.88 -0.75 4.62 4.96 1b4rA8 TRP 38 HB2 -0.01 -0.04 -0.05 -0.04 3.23 3.09 1b4rA8 TRP 38 HB3 0.20 -0.06 0.04 -0.04 3.23 3.37 1b4rA8 TRP 38 HD1 0.04 0.08 -0.23 -0.04 7.22 7.06 1b4rA8 TRP 38 HE1 0.10 0.16 -0.46 -0.04 10.20 9.95 1b4rA8 TRP 38 HE3 0.17 0.02 -0.24 -0.04 7.59 7.50 1b4rA8 TRP 38 HZ2 0.18 0.04 -0.50 -0.04 7.44 7.11 1b4rA8 TRP 38 HZ3 0.36 -0.01 -0.27 -0.04 7.13 7.17 1b4rA8 TRP 38 HH2 0.23 0.01 -0.34 -0.04 7.19 7.05 1b4rA8 ASP 39 H 0.36 0.28 0.16 -0.55 8.40 8.65 1b4rA8 ASP 39 HA -0.14 0.32 0.68 -0.75 4.63 4.74 1b4rA8 ASP 39 HB2 0.05 -0.03 -0.17 -0.04 2.71 2.52 1b4rA8 ASP 39 HB3 0.07 0.03 -0.03 -0.04 2.70 2.73 1b4rA8 PHE 40 H -0.46 0.49 0.15 -0.55 8.34 7.98 1b4rA8 PHE 40 HA 0.22 0.05 0.65 -0.75 4.62 4.78 1b4rA8 PHE 40 HB2 -0.22 0.08 0.34 -0.04 3.15 3.30 1b4rA8 PHE 40 HB3 -0.35 -0.09 0.06 -0.04 3.06 2.64 1b4rA8 PHE 40 HD2 -0.55 -0.08 -0.11 -0.04 7.28 6.50 1b4rA8 PHE 40 HE2 -0.46 -0.03 -0.05 -0.04 7.38 6.80 1b4rA8 PHE 40 HZ -0.51 -0.08 0.01 -0.04 7.32 6.70 1b4rA8 GLY 41 H 0.10 0.50 0.28 -0.55 8.43 8.77 1b4rA8 GLY 41 HA2 0.13 -0.05 0.21 -0.51 4.01 3.78 1b4rA8 GLY 41 HA3 0.24 0.22 0.70 -0.51 4.01 4.66 1b4rA8 ASP 42 H 0.17 0.03 -0.14 -0.55 8.40 7.91 1b4rA8 ASP 42 HA 0.44 0.24 0.82 -0.75 4.63 5.39 1b4rA8 ASP 42 HB2 -0.05 0.04 0.29 -0.04 2.71 2.95 1b4rA8 ASP 42 HB3 -0.14 0.03 0.01 -0.04 2.70 2.55 1b4rA8 GLY 43 H -0.00 0.24 0.22 -0.55 8.43 8.34 1b4rA8 GLY 43 HA2 0.04 0.18 0.63 -0.51 4.01 4.34 1b4rA8 GLY 43 HA3 0.01 0.05 0.35 -0.51 4.01 3.90 1b4rA8 SER 44 H 0.03 -0.05 -0.08 -0.55 8.46 7.82 1b4rA8 SER 44 HA -0.05 0.19 0.82 -0.75 4.49 4.69 1b4rA8 SER 44 HB2 -0.14 -0.05 0.08 -0.04 3.95 3.80 1b4rA8 SER 44 HB3 -0.16 0.10 0.03 -0.04 3.93 3.86 1b4rA8 ALA 45 H -0.07 0.19 0.05 -0.55 8.40 8.03 1b4rA8 ALA 45 HA -0.03 -0.07 0.60 -0.75 4.34 4.09 1b4rA8 ALA 45 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1b4rA8 GLU 46 H -0.09 0.05 0.12 -0.55 8.60 8.13 1b4rA8 GLU 46 HA -0.11 0.16 0.45 -0.75 4.29 4.03 1b4rA8 GLU 46 HB2 -0.07 0.05 0.04 -0.04 2.09 2.07 1b4rA8 GLU 46 HB3 -0.06 0.00 0.12 -0.04 1.99 2.01 1b4rA8 GLU 46 HG2 -0.07 -0.04 0.08 -0.04 2.34 2.27 1b4rA8 GLU 46 HG3 -0.12 -0.02 -0.08 -0.04 2.34 2.08 1b4rA8 VAL 47 H -0.12 0.41 0.21 -0.55 8.24 8.19 1b4rA8 VAL 47 HA -0.33 0.12 0.79 -0.75 4.13 3.96 1b4rA8 VAL 47 HB 0.02 -0.19 0.05 -0.04 2.12 1.96 1b4rA8 VAL 47 HG13 -0.19 0.01 -0.18 -0.04 0.97 0.57 1b4rA8 VAL 47 HG23 -1.61 0.01 -0.55 -0.04 0.95 -1.25 1b4rA8 ASP 48 H -0.08 0.18 0.07 -0.55 8.40 8.02 1b4rA8 ASP 48 HA 0.04 0.21 0.99 -0.75 4.63 5.11 1b4rA8 ASP 48 HB2 -0.02 -0.03 0.22 -0.04 2.71 2.84 1b4rA8 ASP 48 HB3 0.01 0.06 0.09 -0.04 2.70 2.81 1b4rA8 ALA 49 H 0.18 0.69 0.40 -0.55 8.40 9.13 1b4rA8 ALA 49 HA 0.07 0.13 0.98 -0.75 4.34 4.76 1b4rA8 ALA 49 HB3 0.25 -0.01 0.10 -0.04 1.41 1.72 1b4rA8 ALA 50 H 0.09 0.15 0.24 -0.55 8.40 8.32 1b4rA8 ALA 50 HA 0.07 0.18 0.97 -0.75 4.34 4.81 1b4rA8 ALA 50 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1b4rA8 GLY 51 H 0.06 0.54 -0.17 -0.55 8.43 8.32 1b4rA8 GLY 51 HA2 0.06 0.00 -0.21 -0.51 4.01 3.35 1b4rA8 GLY 51 HA3 0.07 0.08 0.22 -0.51 4.01 3.88 1b4rA8 PRO 52 HA 0.17 0.04 0.43 -0.51 4.44 4.57 1b4rA8 PRO 52 HB2 0.20 0.24 0.32 -0.04 2.28 3.00 1b4rA8 PRO 52 HB3 0.10 -0.06 0.02 -0.04 2.02 2.05 1b4rA8 PRO 52 HG2 0.06 0.04 0.04 -0.04 2.03 2.13 1b4rA8 PRO 52 HG3 0.06 0.07 0.06 -0.04 2.03 2.17 1b4rA8 PRO 52 HD2 0.07 0.15 0.07 -0.04 3.68 3.93 1b4rA8 PRO 52 HD3 0.06 0.12 0.12 -0.04 3.65 3.92 1b4rA8 ALA 53 H 0.27 0.65 -0.50 -0.55 8.40 8.28 1b4rA8 ALA 53 HA 0.44 0.09 0.92 -0.75 4.34 5.04 1b4rA8 ALA 53 HB3 0.12 -0.00 -0.03 -0.04 1.41 1.46 1b4rA8 ALA 54 H -0.07 0.77 0.16 -0.55 8.40 8.72 1b4rA8 ALA 54 HA -0.19 0.08 0.44 -0.75 4.34 3.92 1b4rA8 ALA 54 HB3 -1.38 -0.01 -0.14 -0.04 1.41 -0.16 1b4rA8 SER 55 H -0.37 0.22 0.12 -0.55 8.46 7.90 1b4rA8 SER 55 HA -0.13 -0.19 0.78 -0.75 4.49 4.21 1b4rA8 SER 55 HB2 -0.10 0.32 0.16 -0.04 3.95 4.29 1b4rA8 SER 55 HB3 -0.11 -0.00 -0.24 -0.04 3.93 3.53 1b4rA8 HIS 56 H -0.16 0.37 0.05 -0.55 8.41 8.13 1b4rA8 HIS 56 HA -1.97 0.09 0.77 -0.75 4.63 2.76 1b4rA8 HIS 56 HB2 -0.43 0.01 0.01 -0.04 3.26 2.81 1b4rA8 HIS 56 HB3 -1.34 -0.02 -0.14 -0.04 3.20 1.66 1b4rA8 HIS 56 HD2 -1.83 -0.08 -0.35 -0.04 6.97 4.66 1b4rA8 HIS 56 HE1 0.14 0.19 -0.08 -0.04 7.75 7.96 1b4rA8 ARG 57 H -0.78 0.10 0.10 -0.55 8.46 7.33 1b4rA8 ARG 57 HA -0.27 0.32 0.98 -0.75 4.34 4.62 1b4rA8 ARG 57 HB2 -0.13 0.04 0.02 -0.04 1.90 1.79 1b4rA8 ARG 57 HB3 -0.16 0.07 -0.04 -0.04 1.80 1.63 1b4rA8 ARG 57 HG2 -0.20 -0.12 0.27 -0.04 1.67 1.59 1b4rA8 ARG 57 HG3 -0.08 -0.07 0.14 -0.04 1.67 1.62 1b4rA8 ARG 57 HD2 0.11 -0.04 0.04 -0.04 3.22 3.30 1b4rA8 ARG 57 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.21 1b4rA8 TYR 58 H -0.22 0.57 0.16 -0.55 8.29 8.24 1b4rA8 TYR 58 HA -0.40 0.02 0.78 -0.75 4.56 4.21 1b4rA8 TYR 58 HB2 -0.21 0.08 0.08 -0.04 3.06 2.97 1b4rA8 TYR 58 HB3 -0.36 0.07 -0.05 -0.04 2.98 2.60 1b4rA8 TYR 58 HD2 -0.94 0.01 -0.07 -0.04 7.15 6.12 1b4rA8 TYR 58 HE2 -0.21 0.06 -0.18 -0.04 6.85 6.48 1b4rA8 VAL 59 H 0.04 0.05 0.20 -0.55 8.24 7.98 1b4rA8 VAL 59 HA 0.04 0.10 1.02 -0.75 4.13 4.53 1b4rA8 VAL 59 HB 0.02 0.04 -0.12 -0.04 2.12 2.02 1b4rA8 VAL 59 HG13 0.09 -0.04 0.00 -0.04 0.97 0.99 1b4rA8 VAL 59 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1b4rA8 LEU 60 H 0.28 -0.05 0.13 -0.55 8.37 8.18 1b4rA8 LEU 60 HA 0.11 0.22 0.73 -0.75 4.35 4.66 1b4rA8 LEU 60 HB2 0.24 -0.08 0.06 -0.04 1.64 1.82 1b4rA8 LEU 60 HB3 0.17 0.04 -0.16 -0.04 1.64 1.65 1b4rA8 LEU 60 HG 0.07 0.05 0.07 -0.04 1.64 1.79 1b4rA8 LEU 60 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1b4rA8 LEU 60 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1b4rA8 PRO 61 HA 0.08 0.08 0.13 -0.51 4.44 4.22 1b4rA8 PRO 61 HB2 0.03 0.06 0.07 -0.04 2.28 2.39 1b4rA8 PRO 61 HB3 0.04 -0.11 -0.05 -0.04 2.02 1.86 1b4rA8 PRO 61 HG2 0.03 0.05 0.15 -0.04 2.03 2.22 1b4rA8 PRO 61 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1b4rA8 PRO 61 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 1b4rA8 PRO 61 HD3 0.07 0.21 0.22 -0.04 3.65 4.10 1b4rA8 GLY 62 H 0.08 0.39 0.30 -0.55 8.43 8.65 1b4rA8 GLY 62 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1b4rA8 GLY 62 HA3 -0.09 0.05 0.46 -0.51 4.01 3.91 1b4rA8 ARG 63 H -0.14 0.17 0.16 -0.55 8.46 8.09 1b4rA8 ARG 63 HA -0.02 0.44 1.25 -0.75 4.34 5.26 1b4rA8 ARG 63 HB2 -0.05 -0.03 0.15 -0.04 1.90 1.93 1b4rA8 ARG 63 HB3 -0.01 0.03 0.01 -0.04 1.80 1.79 1b4rA8 ARG 63 HG2 -0.02 0.06 -0.18 -0.04 1.67 1.49 1b4rA8 ARG 63 HG3 -0.03 -0.05 -0.07 -0.04 1.67 1.47 1b4rA8 ARG 63 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.11 1b4rA8 ARG 63 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1b4rA8 TYR 64 H 0.06 0.48 0.37 -0.55 8.29 8.65 1b4rA8 TYR 64 HA 0.05 0.20 0.87 -0.75 4.56 4.92 1b4rA8 TYR 64 HB2 -0.55 -0.10 0.03 -0.04 3.06 2.41 1b4rA8 TYR 64 HB3 0.25 0.16 -0.05 -0.04 2.98 3.30 1b4rA8 TYR 64 HD2 -0.06 0.10 -0.20 -0.04 7.15 6.95 1b4rA8 TYR 64 HE2 0.06 0.18 -0.03 -0.04 6.85 7.02 1b4rA8 HIS 65 H 0.31 0.23 0.20 -0.55 8.41 8.60 1b4rA8 HIS 65 HA 0.11 0.18 1.09 -0.75 4.63 5.26 1b4rA8 HIS 65 HB2 0.06 -0.03 0.02 -0.04 3.26 3.28 1b4rA8 HIS 65 HB3 0.11 -0.02 0.16 -0.04 3.20 3.40 1b4rA8 HIS 65 HD2 0.08 -0.06 -0.14 -0.04 6.97 6.80 1b4rA8 HIS 65 HE1 0.05 -0.07 -0.03 -0.04 7.75 7.67 1b4rA8 VAL 66 H -0.21 0.77 0.23 -0.55 8.24 8.48 1b4rA8 VAL 66 HA 0.14 0.48 1.01 -0.75 4.13 5.01 1b4rA8 VAL 66 HB 0.01 -0.18 -0.10 -0.04 2.12 1.81 1b4rA8 VAL 66 HG13 0.19 -0.01 -0.19 -0.04 0.97 0.91 1b4rA8 VAL 66 HG23 -0.34 0.02 -0.28 -0.04 0.95 0.30 1b4rA8 THR 67 H 0.17 0.32 0.26 -0.55 8.28 8.47 1b4rA8 THR 67 HA -0.05 0.16 0.41 -0.75 4.39 4.15 1b4rA8 THR 67 HB 0.05 0.09 0.16 -0.04 4.32 4.58 1b4rA8 THR 67 HG23 -0.02 0.04 -0.25 -0.04 1.22 0.95 1b4rA8 ALA 68 H -0.12 0.44 0.29 -0.55 8.40 8.46 1b4rA8 ALA 68 HA -0.26 0.36 0.82 -0.75 4.34 4.50 1b4rA8 ALA 68 HB3 -1.02 -0.03 -0.31 -0.04 1.41 0.01 1b4rA8 VAL 69 H -0.26 0.33 0.11 -0.55 8.24 7.88 1b4rA8 VAL 69 HA -0.12 0.36 0.98 -0.75 4.13 4.60 1b4rA8 VAL 69 HB -0.06 0.03 -0.06 -0.04 2.12 1.99 1b4rA8 VAL 69 HG13 -0.05 0.02 0.19 -0.04 0.97 1.08 1b4rA8 VAL 69 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.80 1b4rA8 LEU 70 H -0.11 0.56 0.34 -0.55 8.37 8.61 1b4rA8 LEU 70 HA -0.05 0.15 0.99 -0.75 4.35 4.68 1b4rA8 LEU 70 HB2 -0.03 -0.05 -0.09 -0.04 1.64 1.42 1b4rA8 LEU 70 HB3 -0.02 0.09 -0.00 -0.04 1.64 1.67 1b4rA8 LEU 70 HG -0.09 0.03 0.14 -0.04 1.64 1.68 1b4rA8 LEU 70 HD13 -0.03 0.01 -0.17 -0.04 0.93 0.70 1b4rA8 LEU 70 HD23 -0.22 -0.01 -0.25 -0.04 0.89 0.36 1b4rA8 ALA 71 H -0.00 0.68 0.39 -0.55 8.40 8.92 1b4rA8 ALA 71 HA -0.01 0.16 1.07 -0.75 4.34 4.80 1b4rA8 ALA 71 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1b4rA8 LEU 72 H -0.00 0.61 0.34 -0.55 8.37 8.77 1b4rA8 LEU 72 HA 0.01 0.17 0.94 -0.75 4.35 4.71 1b4rA8 LEU 72 HB2 0.00 -0.08 0.14 -0.04 1.64 1.65 1b4rA8 LEU 72 HB3 0.01 0.07 0.14 -0.04 1.64 1.81 1b4rA8 LEU 72 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 1b4rA8 LEU 72 HD13 -0.00 -0.07 -0.40 -0.04 0.93 0.42 1b4rA8 LEU 72 HD23 0.01 0.01 -0.31 -0.04 0.89 0.55 1b4rA8 GLY 73 H -0.00 0.10 0.06 -0.55 8.43 8.04 1b4rA8 GLY 73 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1b4rA8 GLY 73 HA3 0.00 0.25 0.84 -0.51 4.01 4.59 1b4rA8 ALA 74 H 0.00 0.16 -0.40 -0.55 8.40 7.61 1b4rA8 ALA 74 HA -0.00 0.23 0.87 -0.75 4.34 4.69 1b4rA8 ALA 74 HB3 0.00 0.02 0.03 -0.04 1.41 1.41 1b4rA8 GLY 75 H -0.00 -0.06 0.04 -0.55 8.43 7.86 1b4rA8 GLY 75 HA2 -0.00 0.20 0.67 -0.51 4.01 4.37 1b4rA8 GLY 75 HA3 -0.00 0.05 0.26 -0.51 4.01 3.81 1b4rA8 SER 76 H -0.01 0.28 0.19 -0.55 8.46 8.38 1b4rA8 SER 76 HA -0.02 0.12 0.60 -0.75 4.49 4.44 1b4rA8 SER 76 HB2 -0.02 0.33 0.25 -0.04 3.95 4.47 1b4rA8 SER 76 HB3 -0.01 -0.10 -0.24 -0.04 3.93 3.54 1b4rA8 ALA 77 H -0.05 0.29 0.27 -0.55 8.40 8.37 1b4rA8 ALA 77 HA -0.03 0.18 0.81 -0.75 4.34 4.55 1b4rA8 ALA 77 HB3 -0.05 0.01 -0.09 -0.04 1.41 1.25 1b4rA8 LEU 78 H -0.05 0.18 0.18 -0.55 8.37 8.15 1b4rA8 LEU 78 HA -0.09 0.39 1.11 -0.75 4.35 5.00 1b4rA8 LEU 78 HB2 -0.03 -0.06 0.13 -0.04 1.64 1.64 1b4rA8 LEU 78 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 1b4rA8 LEU 78 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 1b4rA8 LEU 78 HD13 -0.04 -0.00 0.17 -0.04 0.93 1.02 1b4rA8 LEU 78 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 1b4rA8 LEU 79 H -0.11 0.57 0.44 -0.55 8.37 8.72 1b4rA8 LEU 79 HA -0.07 0.25 0.82 -0.75 4.35 4.60 1b4rA8 LEU 79 HB2 -0.36 -0.04 -0.26 -0.04 1.64 0.94 1b4rA8 LEU 79 HB3 -0.24 -0.08 -0.27 -0.04 1.64 1.02 1b4rA8 LEU 79 HG -0.31 -0.01 -0.27 -0.04 1.64 1.02 1b4rA8 LEU 79 HD13 0.05 -0.06 -0.19 -0.04 0.93 0.68 1b4rA8 LEU 79 HD23 -0.06 0.04 -0.12 -0.04 0.89 0.71 1b4rA8 GLY 80 H 0.01 0.14 -0.03 -0.55 8.43 8.01 1b4rA8 GLY 80 HA2 -0.03 0.39 0.81 -0.51 4.01 4.67 1b4rA8 GLY 80 HA3 0.10 0.00 0.43 -0.51 4.01 4.03 1b4rA8 THR 81 H -0.01 0.21 0.01 -0.55 8.28 7.94 1b4rA8 THR 81 HA 0.10 0.23 0.94 -0.75 4.39 4.91 1b4rA8 THR 81 HB 0.13 0.05 0.10 -0.04 4.32 4.57 1b4rA8 THR 81 HG23 0.23 -0.02 -0.20 -0.04 1.22 1.19 1b4rA8 ASP 82 H 0.10 0.25 0.22 -0.55 8.40 8.42 1b4rA8 ASP 82 HA 0.12 0.25 0.88 -0.75 4.63 5.13 1b4rA8 ASP 82 HB2 0.09 -0.07 -0.03 -0.04 2.71 2.67 1b4rA8 ASP 82 HB3 0.07 -0.01 -0.03 -0.04 2.70 2.69 1b4rA8 VAL 83 H 0.02 0.54 0.31 -0.55 8.24 8.56 1b4rA8 VAL 83 HA -0.01 0.20 1.00 -0.75 4.13 4.57 1b4rA8 VAL 83 HB 0.01 0.07 -0.02 -0.04 2.12 2.13 1b4rA8 VAL 83 HG13 -0.27 -0.03 -0.14 -0.04 0.97 0.50 1b4rA8 VAL 83 HG23 -0.39 -0.02 -0.25 -0.04 0.95 0.25 1b4rA8 GLN 84 H -0.02 0.18 0.10 -0.55 8.47 8.18 1b4rA8 GLN 84 HA -0.01 0.27 0.96 -0.75 4.36 4.82 1b4rA8 GLN 84 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 1b4rA8 GLN 84 HB3 -0.00 0.00 0.17 -0.04 2.02 2.15 1b4rA8 GLN 84 HG2 -0.01 0.07 -0.06 -0.04 2.40 2.36 1b4rA8 GLN 84 HG3 -0.00 -0.03 -0.08 -0.04 2.39 2.23 1b4rA8 GLN 84 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.89 1b4rA8 GLN 84 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1b4rA8 VAL 85 H 0.00 0.44 0.19 -0.55 8.24 8.32 1b4rA8 VAL 85 HA -0.00 0.35 0.64 -0.75 4.13 4.36 1b4rA8 VAL 85 HB 0.14 -0.01 0.13 -0.04 2.12 2.33 1b4rA8 VAL 85 HG13 0.06 -0.01 -0.68 -0.04 0.97 0.30 1b4rA8 VAL 85 HG23 -0.22 -0.04 -0.14 -0.04 0.95 0.51 1b4rA8 GLU 86 H 0.02 0.58 0.36 -0.55 8.60 9.02 1b4rA8 GLU 86 HA 0.02 0.12 0.90 -0.75 4.29 4.58 1b4rA8 GLU 86 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 1b4rA8 GLU 86 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1b4rA8 GLU 86 HG2 0.01 0.15 -0.25 -0.04 2.34 2.21 1b4rA8 GLU 86 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.21 1b4rA8 ALA 87 H 0.02 0.17 0.06 -0.55 8.40 8.11 1b4rA8 ALA 87 HA 0.03 0.07 0.40 -0.75 4.34 4.09 1b4rA8 ALA 87 HB3 0.02 0.04 0.11 -0.04 1.41 1.54