============================================================================= 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 -9.737 5.509 -0.611 -99.200 -91.000 TYR 4 0.840 -7.876 10.230 -3.172 -99.200 -91.000 TYR 21 0.840 -3.639 -6.837 1.443 -99.200 -91.000 PHE 32 1.000 3.754 4.316 -5.451 -99.200 -91.000 PHE 45 1.000 10.532 -1.706 4.352 -99.200 -91.000 TRP 46 1.040 2.478 -3.007 3.513 -99.200 -91.000 TRP6 46 1.020 0.857 -1.347 3.928 -99.200 -91.000 TYR 53 0.840 2.207 -9.687 0.891 -99.200 -91.000 TRP 54 1.040 3.570 -8.713 -4.929 -99.200 -91.000 TRP6 54 1.020 4.677 -10.351 -3.641 -99.200 -91.000 HIS 56 0.900 -7.778 -4.002 -5.422 -99.200 -91.000 TRP 57 1.040 -3.812 0.477 -7.451 -99.200 -91.000 TRP6 57 1.020 -2.073 1.957 -6.848 -99.200 -91.000 HIS 58 0.900 -12.555 0.014 -2.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jufA1 TYR 14 H 0.02 0.20 0.14 -0.55 8.29 8.09 2jufA1 TYR 14 HA 0.12 -0.01 0.23 -0.75 4.56 4.14 2jufA1 TYR 14 HB2 0.17 0.03 0.08 -0.04 3.06 3.30 2jufA1 TYR 14 HB3 0.37 0.02 0.07 -0.04 2.98 3.40 2jufA1 TYR 14 HD2 0.21 0.06 -0.01 -0.04 7.15 7.36 2jufA1 TYR 14 HE2 0.17 0.09 -0.02 -0.04 6.85 7.04 2jufA1 GLY 15 H -0.08 0.15 0.10 -0.55 8.43 8.05 2jufA1 GLY 15 HA2 0.12 0.25 0.10 -0.51 4.01 3.98 2jufA1 GLY 15 HA3 0.07 -0.01 0.20 -0.51 4.01 3.75 2jufA1 GLU 16 H -0.07 0.09 -0.17 -0.55 8.60 7.90 2jufA1 GLU 16 HA -0.21 0.14 0.46 -0.75 4.29 3.93 2jufA1 GLU 16 HB2 -0.07 0.01 0.08 -0.04 2.09 2.06 2jufA1 GLU 16 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.93 2jufA1 GLU 16 HG2 -0.07 0.03 -0.22 -0.04 2.34 2.04 2jufA1 GLU 16 HG3 -0.10 0.04 0.00 -0.04 2.34 2.24 2jufA1 TYR 17 H -0.01 0.05 -0.30 -0.55 8.29 7.49 2jufA1 TYR 17 HA -0.13 0.06 0.24 -0.75 4.56 3.98 2jufA1 TYR 17 HB2 -0.07 -0.02 0.08 -0.04 3.06 3.02 2jufA1 TYR 17 HB3 -0.23 0.12 0.16 -0.04 2.98 3.00 2jufA1 TYR 17 HD2 -0.31 0.02 0.01 -0.04 7.15 6.82 2jufA1 TYR 17 HE2 0.02 0.00 -0.02 -0.04 6.85 6.82 2jufA1 VAL 18 H -0.31 0.45 -0.13 -0.55 8.24 7.69 2jufA1 VAL 18 HA -0.61 0.02 0.32 -0.75 4.13 3.10 2jufA1 VAL 18 HB 0.05 -0.06 -0.04 -0.04 2.12 2.04 2jufA1 VAL 18 HG13 -0.33 0.07 0.04 -0.04 0.97 0.71 2jufA1 VAL 18 HG23 0.13 0.11 0.11 -0.04 0.95 1.26 2jufA1 GLN 19 H -0.43 0.35 -0.27 -0.55 8.47 7.58 2jufA1 GLN 19 HA -1.65 -0.00 0.33 -0.75 4.36 2.28 2jufA1 GLN 19 HB2 -1.42 0.01 0.18 -0.04 2.15 0.88 2jufA1 GLN 19 HB3 -0.61 0.11 0.16 -0.04 2.02 1.63 2jufA1 GLN 19 HG2 -0.61 0.01 -0.08 -0.04 2.40 1.69 2jufA1 GLN 19 HG3 -1.44 -0.01 0.07 -0.04 2.39 0.97 2jufA1 GLN 19 HE21 -0.25 -0.02 -0.01 -0.04 6.97 6.66 2jufA1 GLN 19 HE22 -0.17 -0.02 0.01 -0.04 7.69 7.47 2jufA1 GLN 20 H -0.38 0.28 -0.51 -0.55 8.47 7.31 2jufA1 GLN 20 HA -0.23 0.06 0.47 -0.75 4.36 3.91 2jufA1 GLN 20 HB2 -0.19 0.11 0.10 -0.04 2.15 2.13 2jufA1 GLN 20 HB3 -0.14 -0.06 0.01 -0.04 2.02 1.79 2jufA1 GLN 20 HG2 -0.19 0.35 -0.00 -0.04 2.40 2.52 2jufA1 GLN 20 HG3 -0.10 -0.09 -0.05 -0.04 2.39 2.11 2jufA1 GLN 20 HE21 -0.30 0.02 -0.18 -0.04 6.97 6.46 2jufA1 GLN 20 HE22 -0.20 -0.02 -0.10 -0.04 7.69 7.33 2jufA1 THR 21 H -0.37 0.30 -0.05 -0.55 8.28 7.61 2jufA1 THR 21 HA -0.18 0.12 0.45 -0.75 4.39 4.02 2jufA1 THR 21 HB -0.26 -0.02 0.01 -0.04 4.32 4.01 2jufA1 THR 21 HG23 -0.69 0.05 -0.06 -0.04 1.22 0.48 2jufA1 LEU 22 H -0.27 0.37 -0.21 -0.55 8.37 7.71 2jufA1 LEU 22 HA -0.21 -0.08 0.46 -0.75 4.35 3.77 2jufA1 LEU 22 HB2 -0.00 0.21 0.05 -0.04 1.64 1.86 2jufA1 LEU 22 HB3 -0.40 -0.06 -0.08 -0.04 1.64 1.06 2jufA1 LEU 22 HG 0.53 -0.05 -0.13 -0.04 1.64 1.95 2jufA1 LEU 22 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.83 2jufA1 LEU 22 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 2jufA1 GLN 23 H -0.26 0.07 0.23 -0.55 8.47 7.97 2jufA1 GLN 23 HA -0.27 0.20 0.50 -0.75 4.36 4.04 2jufA1 GLN 23 HB2 -0.12 -0.13 0.05 -0.04 2.15 1.91 2jufA1 GLN 23 HB3 -0.11 0.06 -0.05 -0.04 2.02 1.87 2jufA1 GLN 23 HG2 -0.12 0.04 -0.05 -0.04 2.40 2.22 2jufA1 GLN 23 HG3 -0.13 0.19 0.07 -0.04 2.39 2.48 2jufA1 GLN 23 HE21 -0.06 0.03 -0.02 -0.04 6.97 6.87 2jufA1 GLN 23 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 2jufA1 PRO 24 HA 0.39 0.04 0.30 -0.51 4.44 4.66 2jufA1 PRO 24 HB2 0.04 0.01 0.21 -0.04 2.28 2.50 2jufA1 PRO 24 HB3 0.16 0.06 0.08 -0.04 2.02 2.28 2jufA1 PRO 24 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2jufA1 PRO 24 HG3 0.07 0.04 0.04 -0.04 2.03 2.14 2jufA1 PRO 24 HD2 -0.08 0.08 0.13 -0.04 3.68 3.77 2jufA1 PRO 24 HD3 -0.18 0.22 0.20 -0.04 3.65 3.85 2jufA1 GLY 25 H 0.13 0.21 0.43 -0.55 8.43 8.66 2jufA1 GLY 25 HA2 0.05 0.14 0.32 -0.51 4.01 4.00 2jufA1 GLY 25 HA3 0.02 0.13 0.84 -0.51 4.01 4.49 2jufA1 MET 26 H 0.02 0.19 0.25 -0.55 8.47 8.38 2jufA1 MET 26 HA -0.01 0.21 0.78 -0.75 4.52 4.74 2jufA1 MET 26 HB2 -0.02 -0.09 0.18 -0.04 2.15 2.18 2jufA1 MET 26 HB3 -0.05 0.05 0.08 -0.04 2.03 2.06 2jufA1 MET 26 HG2 -0.14 0.16 0.18 -0.04 2.63 2.78 2jufA1 MET 26 HG3 -0.01 -0.08 -0.18 -0.04 2.56 2.24 2jufA1 MET 26 HE3 -0.08 0.01 0.09 -0.04 2.10 2.08 2jufA1 ARG 27 H -0.00 0.12 0.22 -0.55 8.46 8.24 2jufA1 ARG 27 HA -0.02 0.31 0.72 -0.75 4.34 4.59 2jufA1 ARG 27 HB2 0.00 0.07 0.12 -0.04 1.90 2.05 2jufA1 ARG 27 HB3 0.01 -0.16 0.24 -0.04 1.80 1.85 2jufA1 ARG 27 HG2 0.02 0.02 -0.00 -0.04 1.67 1.67 2jufA1 ARG 27 HG3 0.03 -0.04 -0.16 -0.04 1.67 1.47 2jufA1 ARG 27 HD2 -0.01 0.25 0.21 -0.04 3.22 3.63 2jufA1 ARG 27 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 2jufA1 VAL 28 H -0.07 0.56 0.24 -0.55 8.24 8.42 2jufA1 VAL 28 HA 0.06 0.17 0.93 -0.75 4.13 4.53 2jufA1 VAL 28 HB 0.03 0.09 0.06 -0.04 2.12 2.27 2jufA1 VAL 28 HG13 0.01 0.02 -0.27 -0.04 0.97 0.69 2jufA1 VAL 28 HG23 -0.54 -0.03 -0.36 -0.04 0.95 -0.02 2jufA1 ARG 29 H 0.20 0.60 0.35 -0.55 8.46 9.05 2jufA1 ARG 29 HA 0.29 0.22 0.87 -0.75 4.34 4.97 2jufA1 ARG 29 HB2 0.14 -0.06 -0.30 -0.04 1.90 1.64 2jufA1 ARG 29 HB3 0.18 -0.07 -0.22 -0.04 1.80 1.65 2jufA1 ARG 29 HG2 0.11 -0.01 -0.20 -0.04 1.67 1.53 2jufA1 ARG 29 HG3 0.14 0.02 -0.36 -0.04 1.67 1.43 2jufA1 ARG 29 HD2 0.15 0.14 -0.15 -0.04 3.22 3.31 2jufA1 ARG 29 HD3 0.11 -0.03 -0.12 -0.04 3.22 3.14 2jufA1 MET 30 H 0.26 0.68 0.25 -0.55 8.47 9.11 2jufA1 MET 30 HA 0.13 0.20 0.96 -0.75 4.52 5.05 2jufA1 MET 30 HB2 -0.70 -0.06 0.04 -0.04 2.15 1.39 2jufA1 MET 30 HB3 -0.17 -0.00 0.35 -0.04 2.03 2.16 2jufA1 MET 30 HG2 -0.38 -0.03 -0.10 -0.04 2.63 2.08 2jufA1 MET 30 HG3 -0.10 0.08 0.06 -0.04 2.56 2.57 2jufA1 MET 30 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2jufA1 LEU 31 H 0.12 0.54 0.23 -0.55 8.37 8.72 2jufA1 LEU 31 HA 0.05 0.11 0.63 -0.75 4.35 4.39 2jufA1 LEU 31 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 2jufA1 LEU 31 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.61 2jufA1 LEU 31 HG 0.15 0.20 0.03 -0.04 1.64 1.98 2jufA1 LEU 31 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.76 2jufA1 LEU 31 HD23 0.15 0.06 -0.18 -0.04 0.89 0.88 2jufA1 ASP 32 H 0.06 0.16 -0.13 -0.55 8.40 7.94 2jufA1 ASP 32 HA 0.01 0.16 0.71 -0.75 4.63 4.76 2jufA1 ASP 32 HB2 0.05 0.02 -0.16 -0.04 2.71 2.57 2jufA1 ASP 32 HB3 0.11 -0.02 -0.08 -0.04 2.70 2.67 2jufA1 ASP 33 H -0.02 0.15 0.11 -0.55 8.40 8.10 2jufA1 ASP 33 HA -0.03 -0.00 0.43 -0.75 4.63 4.27 2jufA1 ASP 33 HB2 -0.05 0.15 0.07 -0.04 2.71 2.84 2jufA1 ASP 33 HB3 -0.04 -0.07 0.14 -0.04 2.70 2.69 2jufA1 TYR 34 H -0.02 0.44 0.18 -0.55 8.29 8.34 2jufA1 TYR 34 HA -0.07 0.20 0.81 -0.75 4.56 4.74 2jufA1 TYR 34 HB2 -0.30 0.06 0.04 -0.04 3.06 2.81 2jufA1 TYR 34 HB3 -0.21 -0.15 0.08 -0.04 2.98 2.66 2jufA1 TYR 34 HD2 0.08 0.03 -0.09 -0.04 7.15 7.12 2jufA1 TYR 34 HE2 0.11 0.09 0.06 -0.04 6.85 7.06 2jufA1 GLU 35 H 0.07 0.15 0.15 -0.55 8.60 8.43 2jufA1 GLU 35 HA -0.05 0.10 0.28 -0.75 4.29 3.86 2jufA1 GLU 35 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.01 2jufA1 GLU 35 HB3 0.03 0.06 0.07 -0.04 1.99 2.10 2jufA1 GLU 35 HG2 0.17 -0.06 0.16 -0.04 2.34 2.56 2jufA1 GLU 35 HG3 0.32 0.04 0.07 -0.04 2.34 2.72 2jufA1 GLU 36 H -0.23 -0.09 -0.25 -0.55 8.60 7.48 2jufA1 GLU 36 HA -0.14 0.23 0.67 -0.75 4.29 4.30 2jufA1 GLU 36 HB2 -0.19 0.03 0.09 -0.04 2.09 1.99 2jufA1 GLU 36 HB3 -0.22 0.07 -0.11 -0.04 1.99 1.69 2jufA1 GLU 36 HG2 -0.87 -0.11 -0.08 -0.04 2.34 1.23 2jufA1 GLU 36 HG3 -0.45 -0.03 -0.21 -0.04 2.34 1.61 2jufA1 ILE 37 H -0.18 0.09 -0.23 -0.55 8.25 7.39 2jufA1 ILE 37 HA -0.24 0.11 0.76 -0.75 4.18 4.07 2jufA1 ILE 37 HB -0.43 -0.07 0.03 -0.04 1.89 1.38 2jufA1 ILE 37 HG12 -0.75 0.01 -0.09 -0.04 1.49 0.63 2jufA1 ILE 37 HG13 -0.43 -0.09 -0.39 -0.04 1.21 0.26 2jufA1 ILE 37 HG23 -1.07 0.06 -0.04 -0.04 0.93 -0.16 2jufA1 ILE 37 HD13 -0.64 0.00 -0.09 -0.04 0.88 0.11 2jufA1 SER 38 H -0.16 0.07 0.15 -0.55 8.46 7.98 2jufA1 SER 38 HA -0.08 0.15 0.69 -0.75 4.49 4.50 2jufA1 SER 38 HB2 -0.05 -0.07 -0.02 -0.04 3.95 3.77 2jufA1 SER 38 HB3 -0.04 0.13 -0.02 -0.04 3.93 3.97 2jufA1 ALA 39 H -0.04 0.14 0.06 -0.55 8.40 8.01 2jufA1 ALA 39 HA -0.03 0.18 0.48 -0.75 4.34 4.21 2jufA1 ALA 39 HB3 -0.01 0.00 -0.13 -0.04 1.41 1.23 2jufA1 GLY 40 H 0.01 0.64 0.28 -0.55 8.43 8.82 2jufA1 GLY 40 HA2 0.04 0.02 0.33 -0.51 4.01 3.89 2jufA1 GLY 40 HA3 0.02 0.15 0.74 -0.51 4.01 4.42 2jufA1 ASP 41 H -0.01 0.31 -0.09 -0.55 8.40 8.06 2jufA1 ASP 41 HA 0.09 0.13 0.64 -0.75 4.63 4.74 2jufA1 ASP 41 HB2 -0.03 -0.05 0.13 -0.04 2.71 2.72 2jufA1 ASP 41 HB3 -0.13 0.09 0.15 -0.04 2.70 2.77 2jufA1 GLU 42 H 0.23 0.12 0.27 -0.55 8.60 8.68 2jufA1 GLU 42 HA 0.36 0.17 0.92 -0.75 4.29 4.99 2jufA1 GLU 42 HB2 0.11 -0.05 0.10 -0.04 2.09 2.21 2jufA1 GLU 42 HB3 0.08 0.11 0.17 -0.04 1.99 2.31 2jufA1 GLU 42 HG2 0.14 0.03 0.02 -0.04 2.34 2.49 2jufA1 GLU 42 HG3 0.13 0.02 -0.33 -0.04 2.34 2.12 2jufA1 GLY 43 H -0.10 0.48 0.19 -0.55 8.43 8.45 2jufA1 GLY 43 HA2 -0.20 0.31 0.83 -0.51 4.01 4.44 2jufA1 GLY 43 HA3 -0.95 -0.06 0.03 -0.51 4.01 2.52 2jufA1 GLU 44 H -0.31 0.24 0.16 -0.55 8.60 8.15 2jufA1 GLU 44 HA -0.08 0.32 0.88 -0.75 4.29 4.66 2jufA1 GLU 44 HB2 -0.05 0.02 -0.10 -0.04 2.09 1.93 2jufA1 GLU 44 HB3 -0.06 -0.08 0.02 -0.04 1.99 1.82 2jufA1 GLU 44 HG2 -0.02 0.12 -0.29 -0.04 2.34 2.11 2jufA1 GLU 44 HG3 -0.02 0.11 -0.23 -0.04 2.34 2.16 2jufA1 PHE 45 H 0.07 0.62 0.19 -0.55 8.34 8.67 2jufA1 PHE 45 HA -0.14 0.03 0.55 -0.75 4.62 4.30 2jufA1 PHE 45 HB2 -0.05 -0.01 0.02 -0.04 3.15 3.07 2jufA1 PHE 45 HB3 -0.04 -0.17 0.28 -0.04 3.06 3.08 2jufA1 PHE 45 HD2 0.01 -0.07 -0.27 -0.04 7.28 6.92 2jufA1 PHE 45 HE2 0.24 0.02 -0.19 -0.04 7.38 7.40 2jufA1 PHE 45 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.26 2jufA1 ARG 46 H -0.45 0.28 0.36 -0.55 8.46 8.10 2jufA1 ARG 46 HA -0.08 0.15 0.72 -0.75 4.34 4.37 2jufA1 ARG 46 HB2 -0.22 0.09 0.10 -0.04 1.90 1.83 2jufA1 ARG 46 HB3 -0.13 -0.01 0.02 -0.04 1.80 1.64 2jufA1 ARG 46 HG2 -0.19 0.08 0.18 -0.04 1.67 1.70 2jufA1 ARG 46 HG3 -0.10 -0.08 -0.08 -0.04 1.67 1.37 2jufA1 ARG 46 HD2 -0.10 0.09 -0.28 -0.04 3.22 2.89 2jufA1 ARG 46 HD3 -0.07 -0.08 -0.05 -0.04 3.22 2.99 2jufA1 GLN 47 H -0.58 0.36 0.30 -0.55 8.47 8.00 2jufA1 GLN 47 HA -0.21 0.06 0.35 -0.75 4.36 3.80 2jufA1 GLN 47 HB2 -0.05 0.03 0.15 -0.04 2.15 2.24 2jufA1 GLN 47 HB3 -0.08 0.17 0.04 -0.04 2.02 2.10 2jufA1 GLN 47 HG2 -0.13 -0.02 -0.24 -0.04 2.40 1.96 2jufA1 GLN 47 HG3 -0.07 0.01 -0.08 -0.04 2.39 2.22 2jufA1 GLN 47 HE21 -0.12 -0.03 -0.12 -0.04 6.97 6.67 2jufA1 GLN 47 HE22 -0.08 0.05 -0.11 -0.04 7.69 7.51 2jufA1 SER 48 H 0.01 0.19 0.15 -0.55 8.46 8.27 2jufA1 SER 48 HA -0.10 0.08 0.89 -0.75 4.49 4.60 2jufA1 SER 48 HB2 0.60 0.11 0.10 -0.04 3.95 4.71 2jufA1 SER 48 HB3 0.41 -0.01 -0.07 -0.04 3.93 4.22 2jufA1 ASN 49 H 0.19 0.32 0.13 -0.55 8.53 8.63 2jufA1 ASN 49 HA 0.11 0.11 0.81 -0.75 4.76 5.03 2jufA1 ASN 49 HB2 0.13 0.43 0.15 -0.04 2.88 3.56 2jufA1 ASN 49 HB3 0.10 -0.18 0.11 -0.04 2.79 2.78 2jufA1 ASN 49 HD21 0.07 0.37 0.05 -0.04 7.03 7.47 2jufA1 ASN 49 HD22 0.09 -0.07 -0.08 -0.04 7.74 7.64 2jufA1 ASN 50 H 0.10 0.13 0.11 -0.55 8.53 8.32 2jufA1 ASN 50 HA 0.09 0.15 0.36 -0.75 4.76 4.61 2jufA1 ASN 50 HB2 0.05 -0.09 0.14 -0.04 2.88 2.94 2jufA1 ASN 50 HB3 0.03 0.05 0.00 -0.04 2.79 2.83 2jufA1 ASN 50 HD21 0.06 -0.07 0.10 -0.04 7.03 7.08 2jufA1 ASN 50 HD22 0.05 0.05 0.02 -0.04 7.74 7.83 2jufA1 GLY 51 H 0.08 0.01 0.01 -0.55 8.43 7.98 2jufA1 GLY 51 HA2 0.06 0.16 0.52 -0.51 4.01 4.24 2jufA1 GLY 51 HA3 0.06 -0.00 0.25 -0.51 4.01 3.80 2jufA1 ILE 52 H 0.12 -0.06 -0.32 -0.55 8.25 7.44 2jufA1 ILE 52 HA 0.11 0.19 0.74 -0.75 4.18 4.46 2jufA1 ILE 52 HB 0.10 0.02 0.08 -0.04 1.89 2.04 2jufA1 ILE 52 HG12 0.07 -0.16 -0.01 -0.04 1.49 1.36 2jufA1 ILE 52 HG13 0.05 0.04 -0.01 -0.04 1.21 1.25 2jufA1 ILE 52 HG23 0.06 0.01 -0.02 -0.04 0.93 0.93 2jufA1 ILE 52 HD13 0.05 0.03 -0.16 -0.04 0.88 0.75 2jufA1 PRO 53 HA 0.55 0.12 0.25 -0.51 4.44 4.85 2jufA1 PRO 53 HB2 0.27 -0.14 0.01 -0.04 2.28 2.37 2jufA1 PRO 53 HB3 0.33 0.01 0.09 -0.04 2.02 2.41 2jufA1 PRO 53 HG2 0.23 0.02 0.07 -0.04 2.03 2.30 2jufA1 PRO 53 HG3 0.25 0.02 0.07 -0.04 2.03 2.33 2jufA1 PRO 53 HD2 0.13 0.05 0.23 -0.04 3.68 4.06 2jufA1 PRO 53 HD3 0.17 0.26 0.14 -0.04 3.65 4.18 2jufA1 PRO 54 HA -0.06 0.24 0.41 -0.51 4.44 4.52 2jufA1 PRO 54 HB2 0.22 -0.01 -0.04 -0.04 2.28 2.40 2jufA1 PRO 54 HB3 0.12 -0.02 -0.10 -0.04 2.02 1.98 2jufA1 PRO 54 HG2 0.09 0.04 -0.02 -0.04 2.03 2.09 2jufA1 PRO 54 HG3 0.03 0.03 -0.02 -0.04 2.03 2.03 2jufA1 PRO 54 HD2 0.11 0.01 -0.21 -0.04 3.68 3.54 2jufA1 PRO 54 HD3 0.13 0.06 -0.00 -0.04 3.65 3.80 2jufA1 VAL 55 H -0.52 0.50 0.45 -0.55 8.24 8.12 2jufA1 VAL 55 HA -0.25 0.05 0.89 -0.75 4.13 4.07 2jufA1 VAL 55 HB -0.99 0.02 0.13 -0.04 2.12 1.24 2jufA1 VAL 55 HG13 -0.92 0.00 0.03 -0.04 0.97 0.05 2jufA1 VAL 55 HG23 -0.46 0.04 -0.17 -0.04 0.95 0.32 2jufA1 GLN 56 H -0.27 0.33 0.20 -0.55 8.47 8.18 2jufA1 GLN 56 HA -0.30 0.30 0.66 -0.75 4.36 4.26 2jufA1 GLN 56 HB2 -0.27 0.04 0.08 -0.04 2.15 1.96 2jufA1 GLN 56 HB3 -0.35 -0.04 -0.17 -0.04 2.02 1.42 2jufA1 GLN 56 HG2 -0.36 0.01 -0.13 -0.04 2.40 1.89 2jufA1 GLN 56 HG3 -0.89 -0.04 -0.29 -0.04 2.39 1.12 2jufA1 GLN 56 HE21 -0.02 -0.10 -0.60 -0.04 6.97 6.20 2jufA1 GLN 56 HE22 0.14 0.46 -0.24 -0.04 7.69 8.02 2jufA1 VAL 57 H -0.22 0.44 0.27 -0.55 8.24 8.19 2jufA1 VAL 57 HA -0.34 0.19 0.91 -0.75 4.13 4.14 2jufA1 VAL 57 HB -1.02 -0.09 -0.23 -0.04 2.12 0.75 2jufA1 VAL 57 HG13 -0.29 0.03 -0.38 -0.04 0.97 0.28 2jufA1 VAL 57 HG23 -0.11 0.03 -0.10 -0.04 0.95 0.73 2jufA1 PHE 58 H -0.20 0.52 0.22 -0.55 8.34 8.33 2jufA1 PHE 58 HA -0.18 0.08 0.24 -0.75 4.62 4.00 2jufA1 PHE 58 HB2 -0.17 0.02 0.00 -0.04 3.15 2.97 2jufA1 PHE 58 HB3 -0.18 -0.01 0.13 -0.04 3.06 2.96 2jufA1 PHE 58 HD2 -0.08 -0.07 -0.19 -0.04 7.28 6.89 2jufA1 PHE 58 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 2jufA1 PHE 58 HZ -0.02 0.08 -0.10 -0.04 7.32 7.24 2jufA1 TRP 59 H -0.21 0.63 0.28 -0.55 7.97 8.12 2jufA1 TRP 59 HA -0.08 0.18 0.59 -0.75 4.62 4.55 2jufA1 TRP 59 HB2 -0.19 0.05 0.17 -0.04 3.23 3.22 2jufA1 TRP 59 HB3 -0.12 -0.13 0.03 -0.04 3.23 2.98 2jufA1 TRP 59 HD1 -0.10 0.04 0.15 -0.04 7.22 7.28 2jufA1 TRP 59 HE1 -0.14 0.09 -0.05 -0.04 10.20 10.06 2jufA1 TRP 59 HE3 -0.04 0.03 -0.44 -0.04 7.59 7.09 2jufA1 TRP 59 HZ2 -0.16 0.04 -0.15 -0.04 7.44 7.12 2jufA1 TRP 59 HZ3 -0.01 0.13 -0.40 -0.04 7.13 6.81 2jufA1 TRP 59 HH2 -0.03 0.08 -0.46 -0.04 7.19 6.74 2jufA1 GLN 60 H 0.16 0.56 0.37 -0.55 8.47 9.02 2jufA1 GLN 60 HA 0.01 0.12 0.34 -0.75 4.36 4.08 2jufA1 GLN 60 HB2 0.07 0.04 0.08 -0.04 2.15 2.29 2jufA1 GLN 60 HB3 0.09 0.06 0.12 -0.04 2.02 2.25 2jufA1 GLN 60 HG2 0.13 0.23 0.29 -0.04 2.40 3.00 2jufA1 GLN 60 HG3 0.08 -0.05 0.04 -0.04 2.39 2.42 2jufA1 GLN 60 HE21 0.05 0.00 -0.04 -0.04 6.97 6.94 2jufA1 GLN 60 HE22 0.05 0.03 0.00 -0.04 7.69 7.73 2jufA1 SER 61 H 0.09 0.01 -0.04 -0.55 8.46 7.97 2jufA1 SER 61 HA 0.01 0.15 0.44 -0.75 4.49 4.34 2jufA1 SER 61 HB2 0.01 -0.03 0.14 -0.04 3.95 4.04 2jufA1 SER 61 HB3 -0.03 -0.10 0.16 -0.04 3.93 3.92 2jufA1 THR 62 H -0.02 -0.05 -0.11 -0.55 8.28 7.55 2jufA1 THR 62 HA -0.07 0.19 0.61 -0.75 4.39 4.37 2jufA1 THR 62 HB -0.13 0.22 0.02 -0.04 4.32 4.39 2jufA1 THR 62 HG23 -0.06 -0.09 -0.05 -0.04 1.22 0.99 2jufA1 GLY 63 H -0.13 0.10 -0.32 -0.55 8.43 7.53 2jufA1 GLY 63 HA2 -0.24 0.03 0.25 -0.51 4.01 3.54 2jufA1 GLY 63 HA3 -0.10 0.08 0.37 -0.51 4.01 3.85 2jufA1 ARG 64 H -0.39 0.18 -0.07 -0.55 8.46 7.63 2jufA1 ARG 64 HA -0.36 0.13 0.67 -0.75 4.34 4.02 2jufA1 ARG 64 HB2 -0.06 -0.02 0.00 -0.04 1.90 1.78 2jufA1 ARG 64 HB3 -0.08 0.16 -0.28 -0.04 1.80 1.56 2jufA1 ARG 64 HG2 -0.11 -0.02 -0.34 -0.04 1.67 1.16 2jufA1 ARG 64 HG3 -0.04 -0.06 -0.35 -0.04 1.67 1.18 2jufA1 ARG 64 HD2 -0.03 0.10 -0.11 -0.04 3.22 3.14 2jufA1 ARG 64 HD3 -0.04 -0.05 -0.10 -0.04 3.22 2.99 2jufA1 THR 65 H -0.04 0.19 0.09 -0.55 8.28 7.98 2jufA1 THR 65 HA -0.11 0.22 0.37 -0.75 4.39 4.12 2jufA1 THR 65 HB -0.15 0.03 0.02 -0.04 4.32 4.18 2jufA1 THR 65 HG23 -0.18 -0.03 -0.36 -0.04 1.22 0.61 2jufA1 TYR 66 H 0.07 0.49 0.34 -0.55 8.29 8.64 2jufA1 TYR 66 HA -0.58 0.18 0.85 -0.75 4.56 4.26 2jufA1 TYR 66 HB2 0.02 0.04 -0.22 -0.04 3.06 2.85 2jufA1 TYR 66 HB3 0.12 -0.01 -0.06 -0.04 2.98 2.99 2jufA1 TYR 66 HD2 0.04 0.05 -0.09 -0.04 7.15 7.11 2jufA1 TYR 66 HE2 0.38 -0.00 0.03 -0.04 6.85 7.21 2jufA1 TRP 67 H -0.76 0.13 0.10 -0.55 7.97 6.90 2jufA1 TRP 67 HA -0.16 0.17 0.30 -0.75 4.62 4.18 2jufA1 TRP 67 HB2 -0.38 -0.03 0.14 -0.04 3.23 2.92 2jufA1 TRP 67 HB3 -0.15 0.02 -0.04 -0.04 3.23 3.02 2jufA1 TRP 67 HD1 -0.11 0.08 -0.13 -0.04 7.22 7.03 2jufA1 TRP 67 HE1 -0.07 0.02 -0.06 -0.04 10.20 10.05 2jufA1 TRP 67 HE3 -1.13 -0.06 0.09 -0.04 7.59 6.45 2jufA1 TRP 67 HZ2 -0.04 0.02 -0.02 -0.04 7.44 7.35 2jufA1 TRP 67 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 2jufA1 TRP 67 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 2jufA1 VAL 68 H -0.03 0.69 0.34 -0.55 8.24 8.69 2jufA1 VAL 68 HA 0.00 0.10 0.78 -0.75 4.13 4.25 2jufA1 VAL 68 HB -0.41 -0.04 0.02 -0.04 2.12 1.64 2jufA1 VAL 68 HG13 -0.28 0.02 -0.24 -0.04 0.97 0.43 2jufA1 VAL 68 HG23 0.07 0.06 -0.13 -0.04 0.95 0.90 2jufA1 HIS 69 H 0.32 0.12 0.10 -0.55 8.41 8.41 2jufA1 HIS 69 HA -0.05 0.21 0.44 -0.75 4.63 4.48 2jufA1 HIS 69 HB2 0.18 0.08 0.02 -0.04 3.26 3.51 2jufA1 HIS 69 HB3 0.22 -0.06 0.04 -0.04 3.20 3.36 2jufA1 HIS 69 HD2 0.13 0.07 -0.05 -0.04 6.97 7.07 2jufA1 HIS 69 HE1 0.24 0.04 0.03 -0.04 7.75 8.01 2jufA1 TRP 70 H -0.45 0.24 0.18 -0.55 7.97 7.40 2jufA1 TRP 70 HA 0.02 0.14 0.34 -0.75 4.62 4.36 2jufA1 TRP 70 HB2 -0.22 -0.12 0.18 -0.04 3.23 3.03 2jufA1 TRP 70 HB3 -0.08 0.14 0.17 -0.04 3.23 3.42 2jufA1 TRP 70 HD1 -0.13 -0.14 0.13 -0.04 7.22 7.03 2jufA1 TRP 70 HE1 0.01 0.10 0.04 -0.04 10.20 10.31 2jufA1 TRP 70 HE3 -0.01 -0.07 -0.08 -0.04 7.59 7.38 2jufA1 TRP 70 HZ2 0.08 0.03 0.01 -0.04 7.44 7.53 2jufA1 TRP 70 HZ3 0.11 -0.01 -0.15 -0.04 7.13 7.04 2jufA1 TRP 70 HH2 0.38 -0.00 -0.05 -0.04 7.19 7.48 2jufA1 HIS 71 H 0.12 0.08 -0.07 -0.55 8.41 8.00 2jufA1 HIS 71 HA 0.33 0.03 0.34 -0.75 4.63 4.57 2jufA1 HIS 71 HB2 0.33 -0.04 0.12 -0.04 3.26 3.64 2jufA1 HIS 71 HB3 0.42 0.05 -0.01 -0.04 3.20 3.62 2jufA1 HIS 71 HD2 0.19 0.04 0.01 -0.04 6.97 7.16 2jufA1 HIS 71 HE1 0.15 0.04 0.05 -0.04 7.75 7.94 2jufA1 MET 72 H 0.39 0.09 -0.45 -0.55 8.47 7.95 2jufA1 MET 72 HA 0.20 0.17 0.71 -0.75 4.52 4.85 2jufA1 MET 72 HB2 0.36 -0.02 0.03 -0.04 2.15 2.48 2jufA1 MET 72 HB3 0.27 -0.05 0.09 -0.04 2.03 2.29 2jufA1 MET 72 HG2 0.09 0.06 -0.08 -0.04 2.63 2.66 2jufA1 MET 72 HG3 0.19 -0.08 -0.18 -0.04 2.56 2.44 2jufA1 MET 72 HE3 0.18 -0.02 -0.01 -0.04 2.10 2.21 2jufA1 LEU 73 H 0.29 0.17 -0.33 -0.55 8.37 7.96 2jufA1 LEU 73 HA 0.26 0.11 0.88 -0.75 4.35 4.84 2jufA1 LEU 73 HB2 0.08 0.04 -0.09 -0.04 1.64 1.64 2jufA1 LEU 73 HB3 0.24 0.03 0.13 -0.04 1.64 2.00 2jufA1 LEU 73 HG 0.01 -0.02 -0.13 -0.04 1.64 1.46 2jufA1 LEU 73 HD13 0.20 0.02 -0.27 -0.04 0.93 0.83 2jufA1 LEU 73 HD23 0.22 0.01 -0.05 -0.04 0.89 1.02 2jufA1 GLU 74 H 0.28 0.63 0.32 -0.55 8.60 9.27 2jufA1 GLU 74 HA 0.49 0.16 0.75 -0.75 4.29 4.94 2jufA1 GLU 74 HB2 0.27 0.03 -0.13 -0.04 2.09 2.22 2jufA1 GLU 74 HB3 0.22 -0.02 -0.10 -0.04 1.99 2.04 2jufA1 GLU 74 HG2 0.20 -0.04 -0.36 -0.04 2.34 2.10 2jufA1 GLU 74 HG3 0.33 0.01 -0.01 -0.04 2.34 2.63 2jufA1 ILE 75 H 0.29 0.22 0.10 -0.55 8.25 8.31 2jufA1 ILE 75 HA 0.12 0.08 0.85 -0.75 4.18 4.48 2jufA1 ILE 75 HB 0.07 -0.01 0.05 -0.04 1.89 1.96 2jufA1 ILE 75 HG12 0.10 -0.04 0.04 -0.04 1.49 1.56 2jufA1 ILE 75 HG13 0.18 0.01 0.10 -0.04 1.21 1.46 2jufA1 ILE 75 HG23 0.05 0.03 -0.08 -0.04 0.93 0.88 2jufA1 ILE 75 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.71 2jufA1 LEU 76 H 0.10 0.17 -0.04 -0.55 8.37 8.05 2jufA1 LEU 76 HA 0.09 0.20 0.68 -0.75 4.35 4.57 2jufA1 LEU 76 HB2 0.08 0.01 -0.10 -0.04 1.64 1.59 2jufA1 LEU 76 HB3 0.07 0.04 0.09 -0.04 1.64 1.80 2jufA1 LEU 76 HG 0.11 -0.10 -0.36 -0.04 1.64 1.26 2jufA1 LEU 76 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 2jufA1 LEU 76 HD23 0.09 0.06 -0.03 -0.04 0.89 0.97 2jufA1 GLY 77 H 0.06 0.08 -0.01 -0.55 8.43 8.01 2jufA1 GLY 77 HA2 0.03 0.13 0.33 -0.51 4.01 3.99 2jufA1 GLY 77 HA3 0.03 0.04 0.26 -0.51 4.01 3.82