============================================================================= 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 -9.277 5.977 -0.698 -99.200 -91.000 TYR 4 0.840 -8.181 10.694 -4.400 -99.200 -91.000 TYR 21 0.840 -3.783 -7.106 1.342 -99.200 -91.000 PHE 32 1.000 3.532 4.460 -5.398 -99.200 -91.000 PHE 45 1.000 10.426 -1.390 4.055 -99.200 -91.000 TRP 46 1.040 2.490 -3.157 3.442 -99.200 -91.000 TRP6 46 1.020 0.792 -1.615 3.995 -99.200 -91.000 TYR 53 0.840 1.728 -9.598 0.712 -99.200 -91.000 TRP 54 1.040 3.367 -8.712 -5.056 -99.200 -91.000 TRP6 54 1.020 4.479 -10.321 -3.738 -99.200 -91.000 HIS 56 0.900 -7.820 -3.493 -5.616 -99.200 -91.000 TRP 57 1.040 -3.855 0.337 -7.513 -99.200 -91.000 TRP6 57 1.020 -1.973 1.702 -7.083 -99.200 -91.000 HIS 58 0.900 -12.291 0.815 -2.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jufA12 TYR 14 H 0.35 0.21 0.13 -0.55 8.29 8.43 2jufA12 TYR 14 HA 0.20 0.00 0.21 -0.75 4.56 4.22 2jufA12 TYR 14 HB2 0.15 0.03 0.08 -0.04 3.06 3.28 2jufA12 TYR 14 HB3 0.34 0.01 0.06 -0.04 2.98 3.35 2jufA12 TYR 14 HD2 0.05 0.04 0.00 -0.04 7.15 7.20 2jufA12 TYR 14 HE2 0.14 0.08 -0.01 -0.04 6.85 7.02 2jufA12 GLY 15 H 0.37 0.17 0.12 -0.55 8.43 8.54 2jufA12 GLY 15 HA2 0.14 0.29 0.09 -0.51 4.01 4.02 2jufA12 GLY 15 HA3 0.24 -0.02 0.24 -0.51 4.01 3.96 2jufA12 GLU 16 H 0.03 0.09 -0.02 -0.55 8.60 8.16 2jufA12 GLU 16 HA -0.31 0.15 0.49 -0.75 4.29 3.87 2jufA12 GLU 16 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.08 2jufA12 GLU 16 HB3 -0.08 0.09 0.00 -0.04 1.99 1.96 2jufA12 GLU 16 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 2jufA12 GLU 16 HG3 -0.09 0.08 0.04 -0.04 2.34 2.32 2jufA12 TYR 17 H 0.05 -0.03 -0.47 -0.55 8.29 7.28 2jufA12 TYR 17 HA -0.12 0.09 0.32 -0.75 4.56 4.09 2jufA12 TYR 17 HB2 -0.02 -0.01 0.04 -0.04 3.06 3.02 2jufA12 TYR 17 HB3 -0.10 0.06 0.09 -0.04 2.98 2.98 2jufA12 TYR 17 HD2 -0.10 0.01 -0.01 -0.04 7.15 7.00 2jufA12 TYR 17 HE2 0.05 0.02 -0.04 -0.04 6.85 6.84 2jufA12 VAL 18 H -0.28 0.55 -0.11 -0.55 8.24 7.85 2jufA12 VAL 18 HA -0.53 0.02 0.32 -0.75 4.13 3.19 2jufA12 VAL 18 HB -0.15 -0.05 -0.02 -0.04 2.12 1.86 2jufA12 VAL 18 HG13 -0.63 0.10 0.07 -0.04 0.97 0.46 2jufA12 VAL 18 HG23 0.05 0.06 0.12 -0.04 0.95 1.14 2jufA12 GLN 19 H -0.52 0.29 -0.38 -0.55 8.47 7.32 2jufA12 GLN 19 HA -1.08 0.00 0.23 -0.75 4.36 2.76 2jufA12 GLN 19 HB2 -1.99 -0.00 0.14 -0.04 2.15 0.25 2jufA12 GLN 19 HB3 -0.74 0.20 0.12 -0.04 2.02 1.56 2jufA12 GLN 19 HG2 -0.55 0.03 -0.15 -0.04 2.40 1.69 2jufA12 GLN 19 HG3 -1.25 -0.05 0.02 -0.04 2.39 1.07 2jufA12 GLN 19 HE21 -0.23 -0.01 -0.03 -0.04 6.97 6.66 2jufA12 GLN 19 HE22 -0.18 0.04 0.03 -0.04 7.69 7.54 2jufA12 GLN 20 H -0.40 0.28 -0.52 -0.55 8.47 7.28 2jufA12 GLN 20 HA -0.22 0.05 0.34 -0.75 4.36 3.78 2jufA12 GLN 20 HB2 -0.21 0.08 0.08 -0.04 2.15 2.06 2jufA12 GLN 20 HB3 -0.13 -0.06 0.04 -0.04 2.02 1.83 2jufA12 GLN 20 HG2 -0.21 0.35 0.15 -0.04 2.40 2.65 2jufA12 GLN 20 HG3 -0.10 -0.10 -0.01 -0.04 2.39 2.14 2jufA12 GLN 20 HE21 -0.24 0.17 0.06 -0.04 6.97 6.92 2jufA12 GLN 20 HE22 -0.23 -0.06 -0.03 -0.04 7.69 7.34 2jufA12 THR 21 H -0.40 0.31 -0.07 -0.55 8.28 7.57 2jufA12 THR 21 HA -0.17 0.14 0.63 -0.75 4.39 4.24 2jufA12 THR 21 HB -0.28 -0.04 -0.03 -0.04 4.32 3.93 2jufA12 THR 21 HG23 -0.76 0.07 -0.07 -0.04 1.22 0.42 2jufA12 LEU 22 H -0.31 0.28 -0.25 -0.55 8.37 7.55 2jufA12 LEU 22 HA -0.19 -0.00 0.60 -0.75 4.35 4.01 2jufA12 LEU 22 HB2 -0.29 0.05 0.00 -0.04 1.64 1.36 2jufA12 LEU 22 HB3 -0.55 0.03 0.02 -0.04 1.64 1.10 2jufA12 LEU 22 HG -1.10 -0.01 -0.29 -0.04 1.64 0.21 2jufA12 LEU 22 HD13 -0.11 -0.04 -0.06 -0.04 0.93 0.68 2jufA12 LEU 22 HD23 -0.23 -0.03 -0.17 -0.04 0.89 0.42 2jufA12 GLN 23 H -0.05 0.11 0.16 -0.55 8.47 8.14 2jufA12 GLN 23 HA 0.08 0.20 0.47 -0.75 4.36 4.35 2jufA12 GLN 23 HB2 0.02 -0.11 0.08 -0.04 2.15 2.10 2jufA12 GLN 23 HB3 0.04 0.05 -0.05 -0.04 2.02 2.01 2jufA12 GLN 23 HG2 -0.03 0.15 -0.06 -0.04 2.40 2.42 2jufA12 GLN 23 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.31 2jufA12 GLN 23 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2jufA12 GLN 23 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.61 2jufA12 PRO 24 HA 0.06 0.13 0.39 -0.51 4.44 4.51 2jufA12 PRO 24 HB2 -0.04 -0.02 0.22 -0.04 2.28 2.40 2jufA12 PRO 24 HB3 -0.19 0.17 0.05 -0.04 2.02 2.01 2jufA12 PRO 24 HG2 0.05 0.00 0.10 -0.04 2.03 2.13 2jufA12 PRO 24 HG3 0.20 0.03 0.02 -0.04 2.03 2.24 2jufA12 PRO 24 HD2 0.08 0.07 0.15 -0.04 3.68 3.93 2jufA12 PRO 24 HD3 0.18 0.21 0.22 -0.04 3.65 4.22 2jufA12 GLY 25 H 0.08 0.34 0.44 -0.55 8.43 8.75 2jufA12 GLY 25 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.76 2jufA12 GLY 25 HA3 -0.02 0.13 0.78 -0.51 4.01 4.40 2jufA12 MET 26 H 0.07 0.37 0.14 -0.55 8.47 8.51 2jufA12 MET 26 HA 0.01 0.16 0.88 -0.75 4.52 4.81 2jufA12 MET 26 HB2 0.01 -0.15 0.22 -0.04 2.15 2.19 2jufA12 MET 26 HB3 0.01 0.03 0.10 -0.04 2.03 2.13 2jufA12 MET 26 HG2 0.04 0.15 0.22 -0.04 2.63 3.00 2jufA12 MET 26 HG3 0.01 0.03 -0.14 -0.04 2.56 2.42 2jufA12 MET 26 HE3 -0.01 -0.01 0.06 -0.04 2.10 2.10 2jufA12 ARG 27 H 0.00 0.05 0.22 -0.55 8.46 8.18 2jufA12 ARG 27 HA -0.04 0.21 0.60 -0.75 4.34 4.35 2jufA12 ARG 27 HB2 -0.01 0.11 0.21 -0.04 1.90 2.17 2jufA12 ARG 27 HB3 -0.00 0.02 0.13 -0.04 1.80 1.90 2jufA12 ARG 27 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 2jufA12 ARG 27 HG3 0.01 -0.17 -0.34 -0.04 1.67 1.13 2jufA12 ARG 27 HD2 0.03 0.03 -0.10 -0.04 3.22 3.13 2jufA12 ARG 27 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2jufA12 VAL 28 H -0.10 0.48 0.17 -0.55 8.24 8.25 2jufA12 VAL 28 HA -0.01 0.13 0.87 -0.75 4.13 4.37 2jufA12 VAL 28 HB -0.05 0.11 0.09 -0.04 2.12 2.23 2jufA12 VAL 28 HG13 -0.08 0.01 -0.30 -0.04 0.97 0.56 2jufA12 VAL 28 HG23 -0.57 -0.04 -0.30 -0.04 0.95 -0.00 2jufA12 ARG 29 H 0.12 0.55 0.33 -0.55 8.46 8.91 2jufA12 ARG 29 HA 0.25 0.19 0.86 -0.75 4.34 4.88 2jufA12 ARG 29 HB2 0.10 -0.08 -0.36 -0.04 1.90 1.52 2jufA12 ARG 29 HB3 0.14 -0.07 -0.13 -0.04 1.80 1.70 2jufA12 ARG 29 HG2 0.11 0.05 -0.08 -0.04 1.67 1.71 2jufA12 ARG 29 HG3 0.09 -0.01 -0.14 -0.04 1.67 1.57 2jufA12 ARG 29 HD2 0.12 -0.05 -0.34 -0.04 3.22 2.90 2jufA12 ARG 29 HD3 0.12 -0.00 -0.04 -0.04 3.22 3.26 2jufA12 MET 30 H 0.28 0.63 0.23 -0.55 8.47 9.06 2jufA12 MET 30 HA 0.21 0.16 0.90 -0.75 4.52 5.04 2jufA12 MET 30 HB2 -0.37 -0.03 0.01 -0.04 2.15 1.71 2jufA12 MET 30 HB3 -0.06 -0.08 0.21 -0.04 2.03 2.05 2jufA12 MET 30 HG2 -0.25 -0.06 -0.30 -0.04 2.63 1.98 2jufA12 MET 30 HG3 -0.02 0.12 -0.09 -0.04 2.56 2.53 2jufA12 MET 30 HE3 0.12 0.00 -0.01 -0.04 2.10 2.18 2jufA12 LEU 31 H 0.13 0.55 0.27 -0.55 8.37 8.78 2jufA12 LEU 31 HA 0.06 0.07 0.44 -0.75 4.35 4.17 2jufA12 LEU 31 HB2 0.09 0.04 0.19 -0.04 1.64 1.93 2jufA12 LEU 31 HB3 0.04 -0.02 0.01 -0.04 1.64 1.62 2jufA12 LEU 31 HG 0.13 -0.01 -0.21 -0.04 1.64 1.51 2jufA12 LEU 31 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 2jufA12 LEU 31 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2jufA12 ASP 32 H 0.09 0.14 0.06 -0.55 8.40 8.14 2jufA12 ASP 32 HA 0.01 0.20 0.81 -0.75 4.63 4.90 2jufA12 ASP 32 HB2 0.03 0.02 -0.11 -0.04 2.71 2.61 2jufA12 ASP 32 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.66 2jufA12 ASP 33 H -0.02 0.15 0.12 -0.55 8.40 8.11 2jufA12 ASP 33 HA -0.04 -0.07 0.40 -0.75 4.63 4.15 2jufA12 ASP 33 HB2 -0.05 0.16 0.11 -0.04 2.71 2.89 2jufA12 ASP 33 HB3 -0.03 -0.07 0.18 -0.04 2.70 2.74 2jufA12 TYR 34 H -0.03 0.31 0.18 -0.55 8.29 8.20 2jufA12 TYR 34 HA -0.05 0.16 0.79 -0.75 4.56 4.71 2jufA12 TYR 34 HB2 -0.26 0.07 0.05 -0.04 3.06 2.87 2jufA12 TYR 34 HB3 -0.24 -0.17 0.06 -0.04 2.98 2.59 2jufA12 TYR 34 HD2 0.11 -0.02 0.02 -0.04 7.15 7.21 2jufA12 TYR 34 HE2 0.17 0.05 0.08 -0.04 6.85 7.10 2jufA12 GLU 35 H 0.15 0.13 0.14 -0.55 8.60 8.47 2jufA12 GLU 35 HA -0.05 0.10 0.32 -0.75 4.29 3.91 2jufA12 GLU 35 HB2 -0.11 -0.07 0.11 -0.04 2.09 1.99 2jufA12 GLU 35 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 2jufA12 GLU 35 HG2 0.21 -0.06 0.15 -0.04 2.34 2.61 2jufA12 GLU 35 HG3 0.36 0.04 0.07 -0.04 2.34 2.76 2jufA12 GLU 36 H -0.32 -0.03 -0.15 -0.55 8.60 7.55 2jufA12 GLU 36 HA -0.16 0.25 0.71 -0.75 4.29 4.34 2jufA12 GLU 36 HB2 -0.20 0.04 0.09 -0.04 2.09 1.97 2jufA12 GLU 36 HB3 -0.23 0.06 -0.08 -0.04 1.99 1.70 2jufA12 GLU 36 HG2 -1.05 -0.10 -0.06 -0.04 2.34 1.09 2jufA12 GLU 36 HG3 -0.50 -0.03 -0.19 -0.04 2.34 1.58 2jufA12 ILE 37 H -0.22 0.05 -0.29 -0.55 8.25 7.24 2jufA12 ILE 37 HA -0.28 0.15 0.77 -0.75 4.18 4.07 2jufA12 ILE 37 HB -0.59 -0.06 -0.02 -0.04 1.89 1.18 2jufA12 ILE 37 HG12 -2.36 0.03 -0.10 -0.04 1.49 -0.98 2jufA12 ILE 37 HG13 -0.63 0.08 -0.27 -0.04 1.21 0.35 2jufA12 ILE 37 HG23 -0.90 0.06 -0.05 -0.04 0.93 0.00 2jufA12 ILE 37 HD13 -0.54 -0.06 -0.14 -0.04 0.88 0.10 2jufA12 SER 38 H -0.15 0.13 0.09 -0.55 8.46 7.98 2jufA12 SER 38 HA -0.08 0.14 0.85 -0.75 4.49 4.65 2jufA12 SER 38 HB2 -0.05 -0.01 -0.01 -0.04 3.95 3.83 2jufA12 SER 38 HB3 -0.04 0.07 0.04 -0.04 3.93 3.95 2jufA12 ALA 39 H -0.04 0.10 0.01 -0.55 8.40 7.93 2jufA12 ALA 39 HA -0.02 0.11 0.13 -0.75 4.34 3.81 2jufA12 ALA 39 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 2jufA12 GLY 40 H 0.03 0.48 0.28 -0.55 8.43 8.67 2jufA12 GLY 40 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 2jufA12 GLY 40 HA3 0.02 0.14 0.75 -0.51 4.01 4.42 2jufA12 ASP 41 H 0.01 0.35 -0.01 -0.55 8.40 8.21 2jufA12 ASP 41 HA 0.09 0.14 0.71 -0.75 4.63 4.81 2jufA12 ASP 41 HB2 -0.05 0.07 0.15 -0.04 2.71 2.84 2jufA12 ASP 41 HB3 0.13 -0.08 0.14 -0.04 2.70 2.85 2jufA12 GLU 42 H 0.20 0.12 0.25 -0.55 8.60 8.63 2jufA12 GLU 42 HA 0.28 0.18 0.93 -0.75 4.29 4.92 2jufA12 GLU 42 HB2 0.09 -0.05 0.13 -0.04 2.09 2.21 2jufA12 GLU 42 HB3 0.06 0.12 0.21 -0.04 1.99 2.34 2jufA12 GLU 42 HG2 0.10 0.04 -0.01 -0.04 2.34 2.43 2jufA12 GLU 42 HG3 0.10 0.01 -0.19 -0.04 2.34 2.22 2jufA12 GLY 43 H -0.13 0.51 0.19 -0.55 8.43 8.46 2jufA12 GLY 43 HA2 -0.25 0.23 0.85 -0.51 4.01 4.33 2jufA12 GLY 43 HA3 -1.04 -0.04 0.11 -0.51 4.01 2.53 2jufA12 GLU 44 H -0.29 0.32 0.17 -0.55 8.60 8.25 2jufA12 GLU 44 HA -0.08 0.15 0.58 -0.75 4.29 4.19 2jufA12 GLU 44 HB2 -0.03 0.03 -0.09 -0.04 2.09 1.96 2jufA12 GLU 44 HB3 -0.04 -0.08 -0.01 -0.04 1.99 1.82 2jufA12 GLU 44 HG2 -0.05 0.10 -0.26 -0.04 2.34 2.09 2jufA12 GLU 44 HG3 -0.02 0.10 -0.35 -0.04 2.34 2.03 2jufA12 PHE 45 H 0.07 0.64 0.18 -0.55 8.34 8.67 2jufA12 PHE 45 HA -0.15 0.05 0.65 -0.75 4.62 4.41 2jufA12 PHE 45 HB2 -0.07 -0.03 -0.06 -0.04 3.15 2.95 2jufA12 PHE 45 HB3 -0.05 0.14 0.11 -0.04 3.06 3.22 2jufA12 PHE 45 HD2 -0.04 -0.01 -0.61 -0.04 7.28 6.58 2jufA12 PHE 45 HE2 0.08 0.03 -0.28 -0.04 7.38 7.17 2jufA12 PHE 45 HZ 0.14 -0.05 -0.17 -0.04 7.32 7.20 2jufA12 ARG 46 H -0.36 0.25 0.29 -0.55 8.46 8.08 2jufA12 ARG 46 HA -0.29 0.17 0.82 -0.75 4.34 4.28 2jufA12 ARG 46 HB2 -0.22 0.02 0.04 -0.04 1.90 1.71 2jufA12 ARG 46 HB3 -0.19 0.02 0.03 -0.04 1.80 1.62 2jufA12 ARG 46 HG2 -0.16 0.02 0.05 -0.04 1.67 1.54 2jufA12 ARG 46 HG3 -0.12 -0.02 -0.05 -0.04 1.67 1.43 2jufA12 ARG 46 HD2 -0.14 -0.05 -0.77 -0.04 3.22 2.22 2jufA12 ARG 46 HD3 -0.07 -0.08 -0.08 -0.04 3.22 2.94 2jufA12 GLN 47 H -0.49 0.26 0.27 -0.55 8.47 7.96 2jufA12 GLN 47 HA -0.40 0.13 0.67 -0.75 4.36 4.01 2jufA12 GLN 47 HB2 -0.09 0.05 0.09 -0.04 2.15 2.15 2jufA12 GLN 47 HB3 -0.17 0.07 -0.17 -0.04 2.02 1.71 2jufA12 GLN 47 HG2 -0.09 -0.02 -0.18 -0.04 2.40 2.07 2jufA12 GLN 47 HG3 -0.07 0.02 -0.07 -0.04 2.39 2.22 2jufA12 GLN 47 HE21 -0.13 -0.02 -0.07 -0.04 6.97 6.71 2jufA12 GLN 47 HE22 -0.10 0.05 -0.08 -0.04 7.69 7.52 2jufA12 SER 48 H 0.06 0.19 0.18 -0.55 8.46 8.34 2jufA12 SER 48 HA 0.28 0.10 0.86 -0.75 4.49 4.98 2jufA12 SER 48 HB2 0.69 0.04 -0.06 -0.04 3.95 4.58 2jufA12 SER 48 HB3 0.96 0.06 -0.06 -0.04 3.93 4.85 2jufA12 ASN 49 H 0.28 0.29 0.12 -0.55 8.53 8.67 2jufA12 ASN 49 HA 0.15 0.07 0.50 -0.75 4.76 4.72 2jufA12 ASN 49 HB2 0.16 0.47 0.20 -0.04 2.88 3.67 2jufA12 ASN 49 HB3 0.12 -0.15 0.14 -0.04 2.79 2.86 2jufA12 ASN 49 HD21 0.08 -0.00 -0.05 -0.04 7.03 7.02 2jufA12 ASN 49 HD22 0.08 -0.03 0.08 -0.04 7.74 7.83 2jufA12 ASN 50 H 0.14 0.15 0.06 -0.55 8.53 8.33 2jufA12 ASN 50 HA 0.15 0.19 0.49 -0.75 4.76 4.83 2jufA12 ASN 50 HB2 0.05 -0.02 0.04 -0.04 2.88 2.91 2jufA12 ASN 50 HB3 -0.00 0.05 0.03 -0.04 2.79 2.82 2jufA12 ASN 50 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 2jufA12 ASN 50 HD22 0.06 0.06 -0.04 -0.04 7.74 7.77 2jufA12 GLY 51 H 0.10 -0.03 0.01 -0.55 8.43 7.96 2jufA12 GLY 51 HA2 0.07 0.16 0.65 -0.51 4.01 4.37 2jufA12 GLY 51 HA3 0.07 0.02 0.27 -0.51 4.01 3.85 2jufA12 ILE 52 H 0.14 -0.05 -0.39 -0.55 8.25 7.40 2jufA12 ILE 52 HA 0.11 0.20 0.77 -0.75 4.18 4.51 2jufA12 ILE 52 HB 0.11 -0.01 0.12 -0.04 1.89 2.06 2jufA12 ILE 52 HG12 0.05 0.03 -0.03 -0.04 1.49 1.50 2jufA12 ILE 52 HG13 0.06 0.07 -0.20 -0.04 1.21 1.11 2jufA12 ILE 52 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 2jufA12 ILE 52 HD13 0.07 -0.05 -0.03 -0.04 0.88 0.82 2jufA12 PRO 53 HA 0.56 0.11 0.15 -0.51 4.44 4.75 2jufA12 PRO 53 HB2 0.38 -0.13 0.01 -0.04 2.28 2.50 2jufA12 PRO 53 HB3 0.37 0.03 0.05 -0.04 2.02 2.43 2jufA12 PRO 53 HG2 0.23 0.02 0.03 -0.04 2.03 2.27 2jufA12 PRO 53 HG3 0.23 0.02 0.04 -0.04 2.03 2.28 2jufA12 PRO 53 HD2 0.13 0.08 0.17 -0.04 3.68 4.01 2jufA12 PRO 53 HD3 0.17 0.23 0.00 -0.04 3.65 4.01 2jufA12 PRO 54 HA -0.08 0.14 0.46 -0.51 4.44 4.45 2jufA12 PRO 54 HB2 0.18 -0.02 -0.06 -0.04 2.28 2.34 2jufA12 PRO 54 HB3 0.11 -0.03 -0.12 -0.04 2.02 1.94 2jufA12 PRO 54 HG2 0.08 0.05 -0.01 -0.04 2.03 2.10 2jufA12 PRO 54 HG3 0.03 0.02 -0.03 -0.04 2.03 2.02 2jufA12 PRO 54 HD2 0.10 0.00 -0.34 -0.04 3.68 3.40 2jufA12 PRO 54 HD3 0.14 0.05 -0.04 -0.04 3.65 3.76 2jufA12 VAL 55 H -0.55 0.49 0.38 -0.55 8.24 8.01 2jufA12 VAL 55 HA -0.19 0.04 0.76 -0.75 4.13 3.99 2jufA12 VAL 55 HB -1.58 0.02 0.12 -0.04 2.12 0.65 2jufA12 VAL 55 HG13 -0.82 0.02 -0.01 -0.04 0.97 0.12 2jufA12 VAL 55 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 2jufA12 GLN 56 H -0.11 0.24 0.18 -0.55 8.47 8.23 2jufA12 GLN 56 HA -0.27 0.28 0.66 -0.75 4.36 4.29 2jufA12 GLN 56 HB2 -0.16 0.03 0.11 -0.04 2.15 2.09 2jufA12 GLN 56 HB3 -0.26 -0.05 -0.11 -0.04 2.02 1.56 2jufA12 GLN 56 HG2 -0.24 0.00 -0.11 -0.04 2.40 2.01 2jufA12 GLN 56 HG3 -0.74 -0.02 -0.27 -0.04 2.39 1.32 2jufA12 GLN 56 HE21 0.10 0.04 -0.07 -0.04 6.97 7.00 2jufA12 GLN 56 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.56 2jufA12 VAL 57 H -0.16 0.46 0.29 -0.55 8.24 8.28 2jufA12 VAL 57 HA -0.22 0.18 0.88 -0.75 4.13 4.22 2jufA12 VAL 57 HB -0.92 -0.09 -0.20 -0.04 2.12 0.87 2jufA12 VAL 57 HG13 -0.13 0.03 -0.34 -0.04 0.97 0.49 2jufA12 VAL 57 HG23 -0.14 0.02 -0.09 -0.04 0.95 0.69 2jufA12 PHE 58 H -0.15 0.56 0.22 -0.55 8.34 8.43 2jufA12 PHE 58 HA -0.16 0.09 0.28 -0.75 4.62 4.08 2jufA12 PHE 58 HB2 -0.15 0.01 -0.01 -0.04 3.15 2.96 2jufA12 PHE 58 HB3 -0.17 -0.01 0.12 -0.04 3.06 2.96 2jufA12 PHE 58 HD2 -0.08 -0.08 -0.20 -0.04 7.28 6.88 2jufA12 PHE 58 HE2 -0.03 0.04 -0.13 -0.04 7.38 7.23 2jufA12 PHE 58 HZ -0.02 0.05 -0.11 -0.04 7.32 7.21 2jufA12 TRP 59 H -0.19 0.66 0.30 -0.55 7.97 8.20 2jufA12 TRP 59 HA -0.12 0.19 0.77 -0.75 4.62 4.70 2jufA12 TRP 59 HB2 -0.20 0.03 0.18 -0.04 3.23 3.20 2jufA12 TRP 59 HB3 -0.13 -0.12 0.06 -0.04 3.23 3.00 2jufA12 TRP 59 HD1 -0.09 0.04 0.14 -0.04 7.22 7.27 2jufA12 TRP 59 HE1 -0.11 0.07 -0.05 -0.04 10.20 10.07 2jufA12 TRP 59 HE3 -0.05 0.10 -0.44 -0.04 7.59 7.16 2jufA12 TRP 59 HZ2 -0.13 0.03 -0.16 -0.04 7.44 7.14 2jufA12 TRP 59 HZ3 -0.01 0.15 -0.42 -0.04 7.13 6.81 2jufA12 TRP 59 HH2 -0.02 0.10 -0.45 -0.04 7.19 6.77 2jufA12 GLN 60 H 0.08 0.52 0.32 -0.55 8.47 8.84 2jufA12 GLN 60 HA -0.06 0.11 0.53 -0.75 4.36 4.19 2jufA12 GLN 60 HB2 0.04 0.04 0.08 -0.04 2.15 2.27 2jufA12 GLN 60 HB3 0.06 0.04 0.12 -0.04 2.02 2.21 2jufA12 GLN 60 HG2 0.14 0.32 0.28 -0.04 2.40 3.10 2jufA12 GLN 60 HG3 0.08 -0.01 -0.04 -0.04 2.39 2.38 2jufA12 GLN 60 HE21 0.04 0.02 -0.03 -0.04 6.97 6.96 2jufA12 GLN 60 HE22 0.04 0.03 0.02 -0.04 7.69 7.75 2jufA12 SER 61 H 0.13 0.05 -0.16 -0.55 8.46 7.94 2jufA12 SER 61 HA -0.01 0.10 0.35 -0.75 4.49 4.18 2jufA12 SER 61 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.01 2jufA12 SER 61 HB3 -0.07 -0.03 0.12 -0.04 3.93 3.90 2jufA12 THR 62 H -0.03 -0.01 -0.21 -0.55 8.28 7.49 2jufA12 THR 62 HA -0.07 0.23 0.73 -0.75 4.39 4.53 2jufA12 THR 62 HB -0.14 0.21 -0.04 -0.04 4.32 4.31 2jufA12 THR 62 HG23 -0.04 -0.09 -0.06 -0.04 1.22 0.99 2jufA12 GLY 63 H -0.15 0.13 -0.15 -0.55 8.43 7.71 2jufA12 GLY 63 HA2 -0.25 0.01 0.30 -0.51 4.01 3.57 2jufA12 GLY 63 HA3 -0.09 0.09 0.45 -0.51 4.01 3.96 2jufA12 ARG 64 H -0.30 0.13 -0.09 -0.55 8.46 7.65 2jufA12 ARG 64 HA -0.05 0.13 0.65 -0.75 4.34 4.32 2jufA12 ARG 64 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.85 2jufA12 ARG 64 HB3 -0.01 0.14 -0.23 -0.04 1.80 1.66 2jufA12 ARG 64 HG2 -0.06 0.03 -0.35 -0.04 1.67 1.25 2jufA12 ARG 64 HG3 -0.01 -0.04 -0.37 -0.04 1.67 1.20 2jufA12 ARG 64 HD2 0.00 0.06 -0.10 -0.04 3.22 3.14 2jufA12 ARG 64 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.05 2jufA12 THR 65 H 0.01 0.18 0.10 -0.55 8.28 8.03 2jufA12 THR 65 HA -0.05 0.23 0.42 -0.75 4.39 4.23 2jufA12 THR 65 HB -0.20 0.03 -0.05 -0.04 4.32 4.06 2jufA12 THR 65 HG23 -0.12 -0.03 -0.32 -0.04 1.22 0.72 2jufA12 TYR 66 H 0.09 0.51 0.34 -0.55 8.29 8.68 2jufA12 TYR 66 HA -0.59 0.17 0.83 -0.75 4.56 4.22 2jufA12 TYR 66 HB2 0.01 0.03 -0.17 -0.04 3.06 2.89 2jufA12 TYR 66 HB3 0.10 -0.02 -0.06 -0.04 2.98 2.96 2jufA12 TYR 66 HD2 -0.05 0.04 -0.09 -0.04 7.15 7.01 2jufA12 TYR 66 HE2 0.44 -0.01 0.03 -0.04 6.85 7.28 2jufA12 TRP 67 H -0.87 0.13 0.09 -0.55 7.97 6.78 2jufA12 TRP 67 HA -0.19 0.25 0.34 -0.75 4.62 4.27 2jufA12 TRP 67 HB2 -0.42 -0.04 0.14 -0.04 3.23 2.87 2jufA12 TRP 67 HB3 -0.18 0.04 -0.05 -0.04 3.23 3.00 2jufA12 TRP 67 HD1 -0.10 0.13 -0.13 -0.04 7.22 7.08 2jufA12 TRP 67 HE1 -0.05 0.01 -0.07 -0.04 10.20 10.06 2jufA12 TRP 67 HE3 -0.97 -0.06 0.09 -0.04 7.59 6.61 2jufA12 TRP 67 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 2jufA12 TRP 67 HZ3 0.12 0.00 0.02 -0.04 7.13 7.23 2jufA12 TRP 67 HH2 0.03 0.01 0.00 -0.04 7.19 7.20 2jufA12 VAL 68 H -0.07 0.75 0.33 -0.55 8.24 8.70 2jufA12 VAL 68 HA -0.18 0.09 0.81 -0.75 4.13 4.09 2jufA12 VAL 68 HB -0.37 -0.03 0.02 -0.04 2.12 1.70 2jufA12 VAL 68 HG13 -0.35 0.01 -0.24 -0.04 0.97 0.35 2jufA12 VAL 68 HG23 0.11 0.04 -0.14 -0.04 0.95 0.92 2jufA12 HIS 69 H 0.32 0.11 0.12 -0.55 8.41 8.42 2jufA12 HIS 69 HA -0.06 0.26 0.59 -0.75 4.63 4.66 2jufA12 HIS 69 HB2 0.18 0.08 0.06 -0.04 3.26 3.54 2jufA12 HIS 69 HB3 0.21 -0.07 0.05 -0.04 3.20 3.35 2jufA12 HIS 69 HD2 0.13 0.07 -0.10 -0.04 6.97 7.03 2jufA12 HIS 69 HE1 0.21 0.01 0.04 -0.04 7.75 7.96 2jufA12 TRP 70 H -0.62 0.29 0.23 -0.55 7.97 7.31 2jufA12 TRP 70 HA -0.09 0.14 0.37 -0.75 4.62 4.28 2jufA12 TRP 70 HB2 -0.31 -0.17 0.16 -0.04 3.23 2.87 2jufA12 TRP 70 HB3 -0.14 0.25 0.19 -0.04 3.23 3.48 2jufA12 TRP 70 HD1 -0.22 -0.13 0.12 -0.04 7.22 6.95 2jufA12 TRP 70 HE1 -0.02 0.09 0.04 -0.04 10.20 10.27 2jufA12 TRP 70 HE3 -0.17 -0.04 -0.02 -0.04 7.59 7.32 2jufA12 TRP 70 HZ2 0.03 0.02 -0.06 -0.04 7.44 7.39 2jufA12 TRP 70 HZ3 -0.38 0.03 -0.13 -0.04 7.13 6.61 2jufA12 TRP 70 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.10 2jufA12 HIS 71 H 0.26 0.08 -0.08 -0.55 8.41 8.12 2jufA12 HIS 71 HA 0.29 0.10 0.31 -0.75 4.63 4.58 2jufA12 HIS 71 HB2 0.32 -0.09 0.14 -0.04 3.26 3.58 2jufA12 HIS 71 HB3 0.41 0.04 0.03 -0.04 3.20 3.63 2jufA12 HIS 71 HD2 0.17 0.03 -0.09 -0.04 6.97 7.03 2jufA12 HIS 71 HE1 0.14 0.02 0.04 -0.04 7.75 7.90 2jufA12 MET 72 H 0.35 0.09 -0.37 -0.55 8.47 7.99 2jufA12 MET 72 HA 0.13 0.14 0.71 -0.75 4.52 4.75 2jufA12 MET 72 HB2 0.35 0.01 0.05 -0.04 2.15 2.52 2jufA12 MET 72 HB3 0.27 -0.06 0.11 -0.04 2.03 2.31 2jufA12 MET 72 HG2 0.15 0.03 -0.01 -0.04 2.63 2.76 2jufA12 MET 72 HG3 0.26 -0.06 -0.10 -0.04 2.56 2.61 2jufA12 MET 72 HE3 0.24 -0.02 0.01 -0.04 2.10 2.29 2jufA12 LEU 73 H 0.20 0.17 -0.36 -0.55 8.37 7.84 2jufA12 LEU 73 HA 0.23 0.14 0.90 -0.75 4.35 4.87 2jufA12 LEU 73 HB2 0.08 -0.01 -0.05 -0.04 1.64 1.62 2jufA12 LEU 73 HB3 0.12 0.10 0.16 -0.04 1.64 1.97 2jufA12 LEU 73 HG 0.09 -0.02 -0.02 -0.04 1.64 1.65 2jufA12 LEU 73 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 2jufA12 LEU 73 HD23 0.04 -0.01 -0.36 -0.04 0.89 0.51 2jufA12 GLU 74 H 0.21 0.61 0.25 -0.55 8.60 9.12 2jufA12 GLU 74 HA 0.41 0.16 0.77 -0.75 4.29 4.87 2jufA12 GLU 74 HB2 0.18 0.02 -0.11 -0.04 2.09 2.14 2jufA12 GLU 74 HB3 0.16 -0.05 -0.10 -0.04 1.99 1.96 2jufA12 GLU 74 HG2 0.15 -0.01 -0.44 -0.04 2.34 1.99 2jufA12 GLU 74 HG3 0.22 0.01 -0.04 -0.04 2.34 2.49 2jufA12 ILE 75 H 0.24 0.21 0.08 -0.55 8.25 8.23 2jufA12 ILE 75 HA 0.04 0.11 0.95 -0.75 4.18 4.52 2jufA12 ILE 75 HB -0.02 0.06 0.05 -0.04 1.89 1.93 2jufA12 ILE 75 HG12 0.06 -0.04 0.10 -0.04 1.49 1.57 2jufA12 ILE 75 HG13 0.10 0.02 0.10 -0.04 1.21 1.39 2jufA12 ILE 75 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.71 2jufA12 ILE 75 HD13 -0.16 0.02 -0.06 -0.04 0.88 0.64 2jufA12 LEU 76 H 0.04 0.20 -0.04 -0.55 8.37 8.03 2jufA12 LEU 76 HA 0.06 0.21 0.69 -0.75 4.35 4.56 2jufA12 LEU 76 HB2 0.05 0.00 -0.12 -0.04 1.64 1.53 2jufA12 LEU 76 HB3 0.04 0.01 0.09 -0.04 1.64 1.74 2jufA12 LEU 76 HG 0.08 -0.06 -0.33 -0.04 1.64 1.28 2jufA12 LEU 76 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 2jufA12 LEU 76 HD23 0.07 0.06 -0.10 -0.04 0.89 0.87 2jufA12 GLY 77 H 0.02 0.11 -0.06 -0.55 8.43 7.94 2jufA12 GLY 77 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 2jufA12 GLY 77 HA3 0.00 0.04 0.26 -0.51 4.01 3.80