============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 1 0.840 -9.952 5.184 -1.025 -99.200 -91.000 TYR 4 0.840 -8.434 10.124 -4.414 -99.200 -91.000 TYR 21 0.840 -3.724 -7.003 1.391 -99.200 -91.000 PHE 32 1.000 3.508 4.441 -5.144 -99.200 -91.000 PHE 45 1.000 10.441 -1.613 4.468 -99.200 -91.000 TRP 46 1.040 2.522 -3.123 3.535 -99.200 -91.000 TRP6 46 1.020 0.879 -1.483 3.949 -99.200 -91.000 TYR 53 0.840 1.886 -9.502 0.950 -99.200 -91.000 TRP 54 1.040 3.814 -8.709 -4.810 -99.200 -91.000 TRP6 54 1.020 5.028 -10.036 -3.277 -99.200 -91.000 HIS 56 0.900 -7.569 -3.957 -5.595 -99.200 -91.000 TRP 57 1.040 -3.724 0.437 -7.341 -99.200 -91.000 TRP6 57 1.020 -1.886 1.747 -6.668 -99.200 -91.000 HIS 58 0.900 -12.340 -0.139 -2.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jufA4 TYR 14 H 0.39 0.20 0.13 -0.55 8.29 8.46 2jufA4 TYR 14 HA 0.18 0.02 0.22 -0.75 4.56 4.23 2jufA4 TYR 14 HB2 0.13 0.04 0.08 -0.04 3.06 3.27 2jufA4 TYR 14 HB3 0.25 -0.02 0.08 -0.04 2.98 3.24 2jufA4 TYR 14 HD2 -0.00 -0.00 0.01 -0.04 7.15 7.12 2jufA4 TYR 14 HE2 0.10 0.07 -0.06 -0.04 6.85 6.93 2jufA4 GLY 15 H 0.40 0.16 0.12 -0.55 8.43 8.57 2jufA4 GLY 15 HA2 0.22 0.23 0.13 -0.51 4.01 4.07 2jufA4 GLY 15 HA3 0.36 -0.01 0.28 -0.51 4.01 4.13 2jufA4 GLU 16 H 0.09 0.10 -0.03 -0.55 8.60 8.22 2jufA4 GLU 16 HA -0.21 0.16 0.48 -0.75 4.29 3.96 2jufA4 GLU 16 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 2jufA4 GLU 16 HB3 -0.04 0.08 0.01 -0.04 1.99 2.00 2jufA4 GLU 16 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 2jufA4 GLU 16 HG3 -0.06 0.09 0.02 -0.04 2.34 2.36 2jufA4 TYR 17 H 0.05 -0.01 -0.55 -0.55 8.29 7.23 2jufA4 TYR 17 HA -0.12 0.13 0.60 -0.75 4.56 4.42 2jufA4 TYR 17 HB2 -0.04 -0.02 0.05 -0.04 3.06 3.01 2jufA4 TYR 17 HB3 -0.14 0.09 0.10 -0.04 2.98 2.99 2jufA4 TYR 17 HD2 -0.21 0.03 0.01 -0.04 7.15 6.93 2jufA4 TYR 17 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 2jufA4 VAL 18 H -0.31 0.42 -0.10 -0.55 8.24 7.70 2jufA4 VAL 18 HA -0.75 0.03 0.18 -0.75 4.13 2.84 2jufA4 VAL 18 HB -0.16 -0.05 -0.01 -0.04 2.12 1.86 2jufA4 VAL 18 HG13 -0.54 0.09 0.09 -0.04 0.97 0.58 2jufA4 VAL 18 HG23 0.05 0.08 0.16 -0.04 0.95 1.20 2jufA4 GLN 19 H -0.65 0.40 -0.12 -0.55 8.47 7.56 2jufA4 GLN 19 HA -1.35 0.02 0.24 -0.75 4.36 2.51 2jufA4 GLN 19 HB2 -1.20 -0.04 0.01 -0.04 2.15 0.88 2jufA4 GLN 19 HB3 -3.12 -0.01 0.10 -0.04 2.02 -1.05 2jufA4 GLN 19 HG2 -0.67 0.06 0.12 -0.04 2.40 1.87 2jufA4 GLN 19 HG3 -0.52 0.07 -0.09 -0.04 2.39 1.81 2jufA4 GLN 19 HE21 -0.22 0.11 0.01 -0.04 6.97 6.83 2jufA4 GLN 19 HE22 -0.62 -0.04 -0.19 -0.04 7.69 6.80 2jufA4 GLN 20 H -0.45 0.22 -0.59 -0.55 8.47 7.10 2jufA4 GLN 20 HA -0.24 0.06 0.50 -0.75 4.36 3.93 2jufA4 GLN 20 HB2 -0.22 0.11 0.06 -0.04 2.15 2.06 2jufA4 GLN 20 HB3 -0.15 -0.05 0.05 -0.04 2.02 1.83 2jufA4 GLN 20 HG2 -0.24 0.27 0.08 -0.04 2.40 2.47 2jufA4 GLN 20 HG3 -0.12 -0.06 0.05 -0.04 2.39 2.22 2jufA4 GLN 20 HE21 -0.12 -0.05 -0.04 -0.04 6.97 6.71 2jufA4 GLN 20 HE22 -0.13 0.03 0.02 -0.04 7.69 7.57 2jufA4 THR 21 H -0.43 0.28 -0.10 -0.55 8.28 7.48 2jufA4 THR 21 HA -0.19 0.12 0.57 -0.75 4.39 4.14 2jufA4 THR 21 HB -0.29 -0.03 0.02 -0.04 4.32 3.98 2jufA4 THR 21 HG23 -0.68 0.03 -0.04 -0.04 1.22 0.49 2jufA4 LEU 22 H -0.38 0.23 -0.38 -0.55 8.37 7.29 2jufA4 LEU 22 HA -0.36 -0.05 0.49 -0.75 4.35 3.68 2jufA4 LEU 22 HB2 -0.50 0.09 -0.00 -0.04 1.64 1.19 2jufA4 LEU 22 HB3 -1.46 -0.04 -0.15 -0.04 1.64 -0.05 2jufA4 LEU 22 HG -0.14 -0.06 -0.15 -0.04 1.64 1.25 2jufA4 LEU 22 HD13 -0.41 -0.02 -0.10 -0.04 0.93 0.36 2jufA4 LEU 22 HD23 -0.08 -0.03 -0.27 -0.04 0.89 0.47 2jufA4 GLN 23 H -0.21 0.08 0.17 -0.55 8.47 7.96 2jufA4 GLN 23 HA -0.03 0.23 0.65 -0.75 4.36 4.45 2jufA4 GLN 23 HB2 -0.03 -0.12 0.06 -0.04 2.15 2.02 2jufA4 GLN 23 HB3 -0.00 0.06 -0.07 -0.04 2.02 1.96 2jufA4 GLN 23 HG2 -0.05 0.04 -0.08 -0.04 2.40 2.27 2jufA4 GLN 23 HG3 -0.09 0.15 -0.05 -0.04 2.39 2.36 2jufA4 GLN 23 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.90 2jufA4 GLN 23 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.59 2jufA4 PRO 24 HA 0.38 0.05 0.26 -0.51 4.44 4.62 2jufA4 PRO 24 HB2 0.05 0.00 0.22 -0.04 2.28 2.51 2jufA4 PRO 24 HB3 0.04 0.09 0.08 -0.04 2.02 2.19 2jufA4 PRO 24 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 2jufA4 PRO 24 HG3 0.22 0.04 0.02 -0.04 2.03 2.27 2jufA4 PRO 24 HD2 0.06 0.08 0.12 -0.04 3.68 3.90 2jufA4 PRO 24 HD3 0.09 0.22 0.21 -0.04 3.65 4.13 2jufA4 GLY 25 H 0.22 0.19 0.51 -0.55 8.43 8.80 2jufA4 GLY 25 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2jufA4 GLY 25 HA3 0.02 0.14 0.84 -0.51 4.01 4.49 2jufA4 MET 26 H 0.10 0.27 0.29 -0.55 8.47 8.59 2jufA4 MET 26 HA 0.01 0.20 0.82 -0.75 4.52 4.79 2jufA4 MET 26 HB2 -0.02 -0.08 0.16 -0.04 2.15 2.17 2jufA4 MET 26 HB3 -0.01 0.04 0.10 -0.04 2.03 2.12 2jufA4 MET 26 HG2 -0.08 0.15 0.20 -0.04 2.63 2.86 2jufA4 MET 26 HG3 -0.02 -0.09 -0.22 -0.04 2.56 2.19 2jufA4 MET 26 HE3 -0.08 -0.00 0.10 -0.04 2.10 2.08 2jufA4 ARG 27 H -0.00 0.11 0.22 -0.55 8.46 8.24 2jufA4 ARG 27 HA -0.02 0.23 0.63 -0.75 4.34 4.43 2jufA4 ARG 27 HB2 0.00 0.05 0.11 -0.04 1.90 2.03 2jufA4 ARG 27 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 2jufA4 ARG 27 HG2 0.02 0.02 -0.07 -0.04 1.67 1.60 2jufA4 ARG 27 HG3 0.02 -0.01 -0.18 -0.04 1.67 1.46 2jufA4 ARG 27 HD2 -0.01 0.35 0.19 -0.04 3.22 3.71 2jufA4 ARG 27 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2jufA4 VAL 28 H -0.08 0.59 0.21 -0.55 8.24 8.41 2jufA4 VAL 28 HA 0.02 0.12 1.00 -0.75 4.13 4.52 2jufA4 VAL 28 HB 0.01 0.10 0.07 -0.04 2.12 2.27 2jufA4 VAL 28 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.70 2jufA4 VAL 28 HG23 -0.47 -0.03 -0.35 -0.04 0.95 0.06 2jufA4 ARG 29 H 0.15 0.63 0.34 -0.55 8.46 9.03 2jufA4 ARG 29 HA 0.25 0.18 0.82 -0.75 4.34 4.85 2jufA4 ARG 29 HB2 0.11 -0.06 -0.32 -0.04 1.90 1.59 2jufA4 ARG 29 HB3 0.14 -0.06 -0.21 -0.04 1.80 1.64 2jufA4 ARG 29 HG2 0.10 -0.01 -0.19 -0.04 1.67 1.52 2jufA4 ARG 29 HG3 0.13 0.05 -0.35 -0.04 1.67 1.46 2jufA4 ARG 29 HD2 0.14 0.05 -0.22 -0.04 3.22 3.15 2jufA4 ARG 29 HD3 0.10 -0.03 -0.11 -0.04 3.22 3.14 2jufA4 MET 30 H 0.28 0.62 0.19 -0.55 8.47 9.01 2jufA4 MET 30 HA 0.18 0.15 0.83 -0.75 4.52 4.94 2jufA4 MET 30 HB2 -0.45 0.01 0.07 -0.04 2.15 1.74 2jufA4 MET 30 HB3 -0.07 -0.22 0.32 -0.04 2.03 2.02 2jufA4 MET 30 HG2 -0.25 -0.06 -0.53 -0.04 2.63 1.74 2jufA4 MET 30 HG3 -0.06 0.13 -0.20 -0.04 2.56 2.39 2jufA4 MET 30 HE3 -0.02 0.00 0.07 -0.04 2.10 2.12 2jufA4 LEU 31 H 0.15 0.61 0.27 -0.55 8.37 8.86 2jufA4 LEU 31 HA 0.07 0.08 0.43 -0.75 4.35 4.17 2jufA4 LEU 31 HB2 0.15 -0.06 -0.24 -0.04 1.64 1.45 2jufA4 LEU 31 HB3 0.12 -0.00 -0.10 -0.04 1.64 1.62 2jufA4 LEU 31 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 2jufA4 LEU 31 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2jufA4 LEU 31 HD23 -0.10 0.06 -0.07 -0.04 0.89 0.74 2jufA4 ASP 32 H 0.10 0.25 0.06 -0.55 8.40 8.27 2jufA4 ASP 32 HA 0.02 0.14 0.75 -0.75 4.63 4.79 2jufA4 ASP 32 HB2 0.06 0.02 -0.17 -0.04 2.71 2.57 2jufA4 ASP 32 HB3 0.08 -0.00 -0.01 -0.04 2.70 2.73 2jufA4 ASP 33 H -0.01 0.12 0.14 -0.55 8.40 8.10 2jufA4 ASP 33 HA -0.03 -0.05 0.13 -0.75 4.63 3.92 2jufA4 ASP 33 HB2 -0.05 0.10 0.15 -0.04 2.71 2.87 2jufA4 ASP 33 HB3 -0.03 -0.03 0.17 -0.04 2.70 2.76 2jufA4 TYR 34 H -0.03 0.55 0.29 -0.55 8.29 8.55 2jufA4 TYR 34 HA -0.06 0.19 0.85 -0.75 4.56 4.79 2jufA4 TYR 34 HB2 -0.29 0.03 -0.03 -0.04 3.06 2.73 2jufA4 TYR 34 HB3 -0.25 -0.19 0.08 -0.04 2.98 2.57 2jufA4 TYR 34 HD2 0.08 0.05 -0.04 -0.04 7.15 7.20 2jufA4 TYR 34 HE2 0.15 0.05 0.08 -0.04 6.85 7.09 2jufA4 GLU 35 H 0.13 0.15 0.16 -0.55 8.60 8.50 2jufA4 GLU 35 HA -0.04 0.10 0.33 -0.75 4.29 3.93 2jufA4 GLU 35 HB2 -0.11 -0.06 0.12 -0.04 2.09 1.99 2jufA4 GLU 35 HB3 0.03 0.07 0.06 -0.04 1.99 2.10 2jufA4 GLU 35 HG2 0.24 -0.06 0.16 -0.04 2.34 2.65 2jufA4 GLU 35 HG3 0.34 0.04 0.07 -0.04 2.34 2.76 2jufA4 GLU 36 H -0.29 -0.06 -0.13 -0.55 8.60 7.57 2jufA4 GLU 36 HA -0.13 0.25 0.73 -0.75 4.29 4.38 2jufA4 GLU 36 HB2 -0.16 0.04 0.07 -0.04 2.09 2.00 2jufA4 GLU 36 HB3 -0.16 0.06 -0.10 -0.04 1.99 1.75 2jufA4 GLU 36 HG2 -0.82 -0.10 -0.04 -0.04 2.34 1.33 2jufA4 GLU 36 HG3 -0.53 -0.02 -0.21 -0.04 2.34 1.55 2jufA4 ILE 37 H -0.22 -0.02 -0.24 -0.55 8.25 7.22 2jufA4 ILE 37 HA -0.25 0.15 0.79 -0.75 4.18 4.11 2jufA4 ILE 37 HB -0.60 -0.02 -0.04 -0.04 1.89 1.18 2jufA4 ILE 37 HG12 -1.81 0.04 -0.09 -0.04 1.49 -0.41 2jufA4 ILE 37 HG13 -0.49 0.07 -0.27 -0.04 1.21 0.47 2jufA4 ILE 37 HG23 -0.93 0.05 -0.06 -0.04 0.93 -0.05 2jufA4 ILE 37 HD13 -0.61 -0.05 -0.12 -0.04 0.88 0.06 2jufA4 SER 38 H -0.15 0.12 0.10 -0.55 8.46 7.98 2jufA4 SER 38 HA -0.08 0.13 0.81 -0.75 4.49 4.59 2jufA4 SER 38 HB2 -0.05 -0.03 0.01 -0.04 3.95 3.83 2jufA4 SER 38 HB3 -0.04 0.10 0.01 -0.04 3.93 3.95 2jufA4 ALA 39 H -0.04 0.12 0.06 -0.55 8.40 7.99 2jufA4 ALA 39 HA -0.03 0.07 0.23 -0.75 4.34 3.86 2jufA4 ALA 39 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 2jufA4 GLY 40 H 0.02 0.42 0.30 -0.55 8.43 8.63 2jufA4 GLY 40 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 2jufA4 GLY 40 HA3 0.02 0.15 0.74 -0.51 4.01 4.41 2jufA4 ASP 41 H -0.00 0.41 -0.04 -0.55 8.40 8.21 2jufA4 ASP 41 HA 0.08 0.12 0.65 -0.75 4.63 4.74 2jufA4 ASP 41 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 2jufA4 ASP 41 HB3 -0.07 0.02 0.13 -0.04 2.70 2.74 2jufA4 GLU 42 H 0.19 0.14 0.26 -0.55 8.60 8.63 2jufA4 GLU 42 HA 0.30 0.13 0.96 -0.75 4.29 4.93 2jufA4 GLU 42 HB2 0.08 -0.06 0.14 -0.04 2.09 2.21 2jufA4 GLU 42 HB3 0.06 0.19 0.18 -0.04 1.99 2.39 2jufA4 GLU 42 HG2 0.12 -0.01 -0.09 -0.04 2.34 2.32 2jufA4 GLU 42 HG3 0.10 0.02 -0.04 -0.04 2.34 2.38 2jufA4 GLY 43 H -0.17 0.34 0.02 -0.55 8.43 8.08 2jufA4 GLY 43 HA2 -0.27 0.30 0.86 -0.51 4.01 4.40 2jufA4 GLY 43 HA3 -1.08 -0.06 0.08 -0.51 4.01 2.44 2jufA4 GLU 44 H -0.30 0.25 0.18 -0.55 8.60 8.19 2jufA4 GLU 44 HA -0.08 0.22 0.73 -0.75 4.29 4.41 2jufA4 GLU 44 HB2 -0.02 0.03 -0.09 -0.04 2.09 1.96 2jufA4 GLU 44 HB3 -0.04 -0.07 -0.00 -0.04 1.99 1.85 2jufA4 GLU 44 HG2 -0.02 0.06 -0.18 -0.04 2.34 2.16 2jufA4 GLU 44 HG3 -0.01 0.12 -0.29 -0.04 2.34 2.12 2jufA4 PHE 45 H 0.08 0.63 0.20 -0.55 8.34 8.70 2jufA4 PHE 45 HA -0.14 0.03 0.55 -0.75 4.62 4.31 2jufA4 PHE 45 HB2 -0.04 -0.01 0.02 -0.04 3.15 3.07 2jufA4 PHE 45 HB3 -0.04 -0.06 0.25 -0.04 3.06 3.16 2jufA4 PHE 45 HD2 -0.01 -0.05 -0.39 -0.04 7.28 6.80 2jufA4 PHE 45 HE2 0.18 0.02 -0.27 -0.04 7.38 7.27 2jufA4 PHE 45 HZ 0.18 -0.00 -0.22 -0.04 7.32 7.23 2jufA4 ARG 46 H -0.44 0.25 0.34 -0.55 8.46 8.06 2jufA4 ARG 46 HA -0.22 0.17 0.77 -0.75 4.34 4.31 2jufA4 ARG 46 HB2 -0.25 0.04 0.08 -0.04 1.90 1.74 2jufA4 ARG 46 HB3 -0.19 0.00 0.02 -0.04 1.80 1.60 2jufA4 ARG 46 HG2 -0.19 0.00 0.13 -0.04 1.67 1.56 2jufA4 ARG 46 HG3 -0.13 -0.04 -0.06 -0.04 1.67 1.40 2jufA4 ARG 46 HD2 -0.13 -0.02 -0.72 -0.04 3.22 2.30 2jufA4 ARG 46 HD3 -0.08 -0.09 -0.06 -0.04 3.22 2.96 2jufA4 GLN 47 H -0.54 0.35 0.32 -0.55 8.47 8.05 2jufA4 GLN 47 HA -0.41 0.11 0.48 -0.75 4.36 3.78 2jufA4 GLN 47 HB2 -0.12 0.01 0.14 -0.04 2.15 2.13 2jufA4 GLN 47 HB3 -0.18 0.13 -0.10 -0.04 2.02 1.83 2jufA4 GLN 47 HG2 -0.15 -0.02 -0.23 -0.04 2.40 1.96 2jufA4 GLN 47 HG3 -0.10 0.02 -0.08 -0.04 2.39 2.19 2jufA4 GLN 47 HE21 -0.16 -0.03 -0.10 -0.04 6.97 6.65 2jufA4 GLN 47 HE22 -0.12 0.05 -0.10 -0.04 7.69 7.48 2jufA4 SER 48 H -0.05 0.28 0.20 -0.55 8.46 8.35 2jufA4 SER 48 HA 0.01 0.07 0.70 -0.75 4.49 4.52 2jufA4 SER 48 HB2 0.62 0.05 0.04 -0.04 3.95 4.63 2jufA4 SER 48 HB3 0.45 0.05 -0.28 -0.04 3.93 4.11 2jufA4 ASN 49 H 0.26 0.37 0.11 -0.55 8.53 8.73 2jufA4 ASN 49 HA 0.16 0.07 0.56 -0.75 4.76 4.79 2jufA4 ASN 49 HB2 0.15 0.36 0.18 -0.04 2.88 3.52 2jufA4 ASN 49 HB3 0.11 -0.13 0.15 -0.04 2.79 2.87 2jufA4 ASN 49 HD21 0.08 0.29 0.03 -0.04 7.03 7.39 2jufA4 ASN 49 HD22 0.07 -0.03 -0.09 -0.04 7.74 7.65 2jufA4 ASN 50 H 0.12 0.15 0.07 -0.55 8.53 8.34 2jufA4 ASN 50 HA 0.02 0.15 0.46 -0.75 4.76 4.64 2jufA4 ASN 50 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.87 2jufA4 ASN 50 HB3 -0.12 0.03 -0.02 -0.04 2.79 2.63 2jufA4 ASN 50 HD21 0.04 -0.08 0.00 -0.04 7.03 6.95 2jufA4 ASN 50 HD22 0.02 0.12 -0.06 -0.04 7.74 7.78 2jufA4 GLY 51 H 0.09 -0.01 -0.05 -0.55 8.43 7.91 2jufA4 GLY 51 HA2 0.06 0.14 0.56 -0.51 4.01 4.25 2jufA4 GLY 51 HA3 0.06 0.02 0.24 -0.51 4.01 3.81 2jufA4 ILE 52 H 0.13 -0.06 -0.25 -0.55 8.25 7.52 2jufA4 ILE 52 HA 0.09 0.19 0.77 -0.75 4.18 4.47 2jufA4 ILE 52 HB 0.09 -0.03 0.14 -0.04 1.89 2.06 2jufA4 ILE 52 HG12 0.07 -0.13 -0.05 -0.04 1.49 1.34 2jufA4 ILE 52 HG13 0.05 0.03 0.00 -0.04 1.21 1.25 2jufA4 ILE 52 HG23 0.06 0.01 -0.04 -0.04 0.93 0.92 2jufA4 ILE 52 HD13 0.05 0.04 -0.09 -0.04 0.88 0.83 2jufA4 PRO 53 HA 0.40 0.12 0.02 -0.51 4.44 4.47 2jufA4 PRO 53 HB2 -0.62 -0.16 0.03 -0.04 2.28 1.49 2jufA4 PRO 53 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 2jufA4 PRO 53 HG2 0.06 0.03 0.02 -0.04 2.03 2.11 2jufA4 PRO 53 HG3 0.14 0.01 0.05 -0.04 2.03 2.18 2jufA4 PRO 53 HD2 0.09 0.06 0.16 -0.04 3.68 3.94 2jufA4 PRO 53 HD3 0.12 0.31 0.07 -0.04 3.65 4.11 2jufA4 PRO 54 HA -0.10 0.23 0.51 -0.51 4.44 4.57 2jufA4 PRO 54 HB2 0.19 -0.01 -0.01 -0.04 2.28 2.41 2jufA4 PRO 54 HB3 0.09 -0.00 -0.04 -0.04 2.02 2.02 2jufA4 PRO 54 HG2 0.07 0.05 -0.01 -0.04 2.03 2.09 2jufA4 PRO 54 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 2jufA4 PRO 54 HD2 0.05 -0.03 -0.49 -0.04 3.68 3.17 2jufA4 PRO 54 HD3 0.04 0.05 -0.05 -0.04 3.65 3.66 2jufA4 VAL 55 H -0.52 0.59 0.44 -0.55 8.24 8.20 2jufA4 VAL 55 HA -0.21 0.03 0.90 -0.75 4.13 4.10 2jufA4 VAL 55 HB -1.19 -0.00 0.10 -0.04 2.12 0.98 2jufA4 VAL 55 HG13 -0.83 0.01 0.01 -0.04 0.97 0.13 2jufA4 VAL 55 HG23 -0.03 0.04 -0.16 -0.04 0.95 0.76 2jufA4 GLN 56 H -0.21 0.27 0.17 -0.55 8.47 8.16 2jufA4 GLN 56 HA -0.34 0.32 0.71 -0.75 4.36 4.30 2jufA4 GLN 56 HB2 -0.27 0.02 0.07 -0.04 2.15 1.93 2jufA4 GLN 56 HB3 -0.39 -0.05 -0.13 -0.04 2.02 1.41 2jufA4 GLN 56 HG2 -0.42 0.01 -0.13 -0.04 2.40 1.82 2jufA4 GLN 56 HG3 -1.12 -0.03 -0.29 -0.04 2.39 0.91 2jufA4 GLN 56 HE21 -0.13 -0.07 -0.65 -0.04 6.97 6.07 2jufA4 GLN 56 HE22 0.10 0.45 -0.29 -0.04 7.69 7.91 2jufA4 VAL 57 H -0.20 0.45 0.31 -0.55 8.24 8.24 2jufA4 VAL 57 HA -0.29 0.18 0.92 -0.75 4.13 4.18 2jufA4 VAL 57 HB -1.00 -0.08 -0.19 -0.04 2.12 0.80 2jufA4 VAL 57 HG13 -0.14 0.04 -0.32 -0.04 0.97 0.51 2jufA4 VAL 57 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.81 2jufA4 PHE 58 H -0.19 0.51 0.23 -0.55 8.34 8.34 2jufA4 PHE 58 HA -0.19 0.09 0.29 -0.75 4.62 4.06 2jufA4 PHE 58 HB2 -0.17 0.01 -0.01 -0.04 3.15 2.94 2jufA4 PHE 58 HB3 -0.19 -0.00 0.14 -0.04 3.06 2.96 2jufA4 PHE 58 HD2 -0.08 -0.08 -0.19 -0.04 7.28 6.88 2jufA4 PHE 58 HE2 -0.03 0.07 -0.15 -0.04 7.38 7.23 2jufA4 PHE 58 HZ -0.01 0.06 -0.12 -0.04 7.32 7.20 2jufA4 TRP 59 H -0.21 0.63 0.31 -0.55 7.97 8.16 2jufA4 TRP 59 HA -0.15 0.17 0.63 -0.75 4.62 4.51 2jufA4 TRP 59 HB2 -0.20 0.02 0.15 -0.04 3.23 3.16 2jufA4 TRP 59 HB3 -0.14 -0.11 0.01 -0.04 3.23 2.95 2jufA4 TRP 59 HD1 -0.08 0.05 0.13 -0.04 7.22 7.27 2jufA4 TRP 59 HE1 -0.11 0.07 -0.03 -0.04 10.20 10.10 2jufA4 TRP 59 HE3 -0.05 -0.00 -0.56 -0.04 7.59 6.94 2jufA4 TRP 59 HZ2 -0.12 0.04 -0.13 -0.04 7.44 7.19 2jufA4 TRP 59 HZ3 -0.01 0.19 -0.27 -0.04 7.13 7.00 2jufA4 TRP 59 HH2 -0.01 0.10 -0.41 -0.04 7.19 6.83 2jufA4 GLN 60 H 0.06 0.48 0.30 -0.55 8.47 8.77 2jufA4 GLN 60 HA -0.16 0.12 0.49 -0.75 4.36 4.06 2jufA4 GLN 60 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 2jufA4 GLN 60 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2jufA4 GLN 60 HG2 0.08 0.31 0.27 -0.04 2.40 3.01 2jufA4 GLN 60 HG3 0.05 -0.08 0.03 -0.04 2.39 2.36 2jufA4 GLN 60 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2jufA4 GLN 60 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2jufA4 SER 61 H 0.07 0.02 -0.10 -0.55 8.46 7.90 2jufA4 SER 61 HA -0.01 0.12 0.43 -0.75 4.49 4.27 2jufA4 SER 61 HB2 -0.06 0.12 0.06 -0.04 3.95 4.03 2jufA4 SER 61 HB3 -0.02 -0.04 0.15 -0.04 3.93 3.98 2jufA4 THR 62 H -0.03 -0.04 -0.19 -0.55 8.28 7.46 2jufA4 THR 62 HA -0.05 0.21 0.67 -0.75 4.39 4.47 2jufA4 THR 62 HB -0.12 0.18 -0.02 -0.04 4.32 4.32 2jufA4 THR 62 HG23 -0.03 -0.09 -0.06 -0.04 1.22 1.00 2jufA4 GLY 63 H -0.14 0.11 -0.17 -0.55 8.43 7.67 2jufA4 GLY 63 HA2 -0.24 0.01 0.29 -0.51 4.01 3.55 2jufA4 GLY 63 HA3 -0.06 0.10 0.43 -0.51 4.01 3.97 2jufA4 ARG 64 H -0.26 0.17 -0.04 -0.55 8.46 7.78 2jufA4 ARG 64 HA 0.10 0.13 0.63 -0.75 4.34 4.44 2jufA4 ARG 64 HB2 0.05 -0.03 0.05 -0.04 1.90 1.92 2jufA4 ARG 64 HB3 0.04 0.15 -0.25 -0.04 1.80 1.69 2jufA4 ARG 64 HG2 -0.01 -0.04 -0.33 -0.04 1.67 1.25 2jufA4 ARG 64 HG3 0.06 -0.02 -0.38 -0.04 1.67 1.30 2jufA4 ARG 64 HD2 0.05 0.08 -0.11 -0.04 3.22 3.20 2jufA4 ARG 64 HD3 0.07 -0.05 -0.10 -0.04 3.22 3.10 2jufA4 THR 65 H 0.06 0.18 0.10 -0.55 8.28 8.07 2jufA4 THR 65 HA -0.06 0.20 0.40 -0.75 4.39 4.18 2jufA4 THR 65 HB -0.21 0.03 0.00 -0.04 4.32 4.11 2jufA4 THR 65 HG23 -0.19 -0.03 -0.32 -0.04 1.22 0.64 2jufA4 TYR 66 H 0.03 0.51 0.35 -0.55 8.29 8.63 2jufA4 TYR 66 HA -0.56 0.18 0.86 -0.75 4.56 4.29 2jufA4 TYR 66 HB2 0.09 0.04 -0.20 -0.04 3.06 2.95 2jufA4 TYR 66 HB3 0.17 -0.01 -0.06 -0.04 2.98 3.03 2jufA4 TYR 66 HD2 0.05 0.05 -0.13 -0.04 7.15 7.08 2jufA4 TYR 66 HE2 0.38 0.02 0.03 -0.04 6.85 7.23 2jufA4 TRP 67 H -0.58 0.14 0.09 -0.55 7.97 7.08 2jufA4 TRP 67 HA -0.17 0.21 0.33 -0.75 4.62 4.25 2jufA4 TRP 67 HB2 -0.40 -0.03 0.18 -0.04 3.23 2.93 2jufA4 TRP 67 HB3 -0.17 0.03 -0.01 -0.04 3.23 3.04 2jufA4 TRP 67 HD1 -0.11 0.07 -0.12 -0.04 7.22 7.03 2jufA4 TRP 67 HE1 -0.07 0.02 -0.07 -0.04 10.20 10.04 2jufA4 TRP 67 HE3 -1.13 -0.07 0.11 -0.04 7.59 6.46 2jufA4 TRP 67 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 2jufA4 TRP 67 HZ3 0.06 0.00 0.03 -0.04 7.13 7.18 2jufA4 TRP 67 HH2 0.02 0.02 0.00 -0.04 7.19 7.19 2jufA4 VAL 68 H -0.06 0.75 0.40 -0.55 8.24 8.78 2jufA4 VAL 68 HA -0.12 0.12 0.86 -0.75 4.13 4.24 2jufA4 VAL 68 HB -0.36 -0.03 0.06 -0.04 2.12 1.75 2jufA4 VAL 68 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.41 2jufA4 VAL 68 HG23 0.14 0.05 -0.14 -0.04 0.95 0.96 2jufA4 HIS 69 H 0.33 0.12 0.12 -0.55 8.41 8.44 2jufA4 HIS 69 HA -0.07 0.29 0.62 -0.75 4.63 4.72 2jufA4 HIS 69 HB2 0.20 0.08 0.03 -0.04 3.26 3.53 2jufA4 HIS 69 HB3 0.24 -0.07 0.04 -0.04 3.20 3.37 2jufA4 HIS 69 HD2 0.11 0.06 -0.05 -0.04 6.97 7.06 2jufA4 HIS 69 HE1 0.20 0.01 0.05 -0.04 7.75 7.96 2jufA4 TRP 70 H -0.30 0.26 0.21 -0.55 7.97 7.59 2jufA4 TRP 70 HA 0.08 0.14 0.38 -0.75 4.62 4.46 2jufA4 TRP 70 HB2 0.02 -0.16 0.18 -0.04 3.23 3.23 2jufA4 TRP 70 HB3 -0.00 0.15 0.19 -0.04 3.23 3.53 2jufA4 TRP 70 HD1 -0.16 -0.10 0.07 -0.04 7.22 6.99 2jufA4 TRP 70 HE1 -0.02 0.23 -0.04 -0.04 10.20 10.32 2jufA4 TRP 70 HE3 -0.05 -0.03 -0.02 -0.04 7.59 7.45 2jufA4 TRP 70 HZ2 0.07 -0.00 -0.21 -0.04 7.44 7.26 2jufA4 TRP 70 HZ3 -0.12 -0.01 -0.14 -0.04 7.13 6.82 2jufA4 TRP 70 HH2 0.28 -0.00 -0.11 -0.04 7.19 7.32 2jufA4 HIS 71 H 0.83 0.09 -0.03 -0.55 8.41 8.76 2jufA4 HIS 71 HA 0.47 0.08 0.36 -0.75 4.63 4.79 2jufA4 HIS 71 HB2 0.36 -0.10 0.15 -0.04 3.26 3.63 2jufA4 HIS 71 HB3 0.28 0.04 0.02 -0.04 3.20 3.50 2jufA4 HIS 71 HD2 0.10 0.03 -0.17 -0.04 6.97 6.89 2jufA4 HIS 71 HE1 0.09 0.03 0.03 -0.04 7.75 7.85 2jufA4 MET 72 H 0.42 0.10 -0.52 -0.55 8.47 7.93 2jufA4 MET 72 HA 0.17 0.16 0.70 -0.75 4.52 4.80 2jufA4 MET 72 HB2 0.39 -0.02 0.06 -0.04 2.15 2.54 2jufA4 MET 72 HB3 0.30 -0.01 0.17 -0.04 2.03 2.45 2jufA4 MET 72 HG2 0.16 0.05 -0.06 -0.04 2.63 2.73 2jufA4 MET 72 HG3 0.24 -0.09 -0.17 -0.04 2.56 2.50 2jufA4 MET 72 HE3 0.14 -0.03 0.01 -0.04 2.10 2.18 2jufA4 LEU 73 H 0.31 0.32 -0.40 -0.55 8.37 8.05 2jufA4 LEU 73 HA 0.27 0.14 0.99 -0.75 4.35 5.00 2jufA4 LEU 73 HB2 0.17 0.02 -0.06 -0.04 1.64 1.73 2jufA4 LEU 73 HB3 0.27 0.03 0.16 -0.04 1.64 2.06 2jufA4 LEU 73 HG 0.21 0.00 -0.00 -0.04 1.64 1.81 2jufA4 LEU 73 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 2jufA4 LEU 73 HD23 0.14 -0.00 -0.34 -0.04 0.89 0.65 2jufA4 GLU 74 H 0.23 0.51 0.21 -0.55 8.60 9.01 2jufA4 GLU 74 HA 0.30 0.17 0.75 -0.75 4.29 4.76 2jufA4 GLU 74 HB2 0.20 0.03 -0.08 -0.04 2.09 2.20 2jufA4 GLU 74 HB3 0.16 -0.03 -0.12 -0.04 1.99 1.96 2jufA4 GLU 74 HG2 0.14 -0.03 -0.34 -0.04 2.34 2.07 2jufA4 GLU 74 HG3 0.22 0.01 -0.01 -0.04 2.34 2.52 2jufA4 ILE 75 H 0.14 0.22 0.08 -0.55 8.25 8.14 2jufA4 ILE 75 HA 0.06 0.09 0.98 -0.75 4.18 4.56 2jufA4 ILE 75 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 2jufA4 ILE 75 HG12 0.01 -0.03 0.06 -0.04 1.49 1.48 2jufA4 ILE 75 HG13 0.03 0.01 0.11 -0.04 1.21 1.32 2jufA4 ILE 75 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.74 2jufA4 ILE 75 HD13 -0.13 0.02 -0.08 -0.04 0.88 0.65 2jufA4 LEU 76 H 0.06 0.20 -0.12 -0.55 8.37 7.96 2jufA4 LEU 76 HA 0.05 0.19 0.71 -0.75 4.35 4.54 2jufA4 LEU 76 HB2 0.05 0.03 -0.09 -0.04 1.64 1.59 2jufA4 LEU 76 HB3 0.04 0.04 0.11 -0.04 1.64 1.78 2jufA4 LEU 76 HG 0.08 -0.08 -0.26 -0.04 1.64 1.34 2jufA4 LEU 76 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2jufA4 LEU 76 HD23 0.06 0.04 -0.10 -0.04 0.89 0.84 2jufA4 GLY 77 H 0.02 0.14 -0.14 -0.55 8.43 7.91 2jufA4 GLY 77 HA2 0.01 0.08 0.39 -0.51 4.01 3.97 2jufA4 GLY 77 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77