============================================================================= 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 -9.766 5.590 -1.332 -99.200 -91.000 TYR 4 0.840 -7.994 10.797 -4.461 -99.200 -91.000 TYR 21 0.840 -3.716 -7.018 1.825 -99.200 -91.000 PHE 32 1.000 3.547 4.551 -5.373 -99.200 -91.000 PHE 45 1.000 10.681 -1.560 3.768 -99.200 -91.000 TRP 46 1.040 2.528 -3.023 3.502 -99.200 -91.000 TRP6 46 1.020 0.770 -1.536 3.990 -99.200 -91.000 TYR 53 0.840 2.632 -9.654 1.301 -99.200 -91.000 TRP 54 1.040 3.241 -8.638 -4.773 -99.200 -91.000 TRP6 54 1.020 4.618 -9.915 -3.344 -99.200 -91.000 HIS 56 0.900 -7.895 -3.486 -5.371 -99.200 -91.000 TRP 57 1.040 -3.668 0.245 -7.556 -99.200 -91.000 TRP6 57 1.020 -1.921 1.773 -7.128 -99.200 -91.000 HIS 58 0.900 -12.536 0.441 -3.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jufA6 TYR 14 H 0.42 0.21 0.14 -0.55 8.29 8.52 2jufA6 TYR 14 HA 0.14 -0.00 0.23 -0.75 4.56 4.17 2jufA6 TYR 14 HB2 0.09 0.04 0.09 -0.04 3.06 3.23 2jufA6 TYR 14 HB3 0.14 -0.01 0.09 -0.04 2.98 3.16 2jufA6 TYR 14 HD2 -0.06 0.03 0.04 -0.04 7.15 7.12 2jufA6 TYR 14 HE2 0.08 0.08 -0.05 -0.04 6.85 6.92 2jufA6 GLY 15 H 0.33 0.16 0.11 -0.55 8.43 8.49 2jufA6 GLY 15 HA2 0.03 0.26 0.13 -0.51 4.01 3.92 2jufA6 GLY 15 HA3 0.13 -0.02 0.21 -0.51 4.01 3.83 2jufA6 GLU 16 H 0.02 0.10 -0.15 -0.55 8.60 8.03 2jufA6 GLU 16 HA -0.24 0.17 0.55 -0.75 4.29 4.00 2jufA6 GLU 16 HB2 -0.03 0.01 0.08 -0.04 2.09 2.10 2jufA6 GLU 16 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 2jufA6 GLU 16 HG2 -0.10 0.02 -0.10 -0.04 2.34 2.12 2jufA6 GLU 16 HG3 -0.10 0.03 0.02 -0.04 2.34 2.25 2jufA6 TYR 17 H 0.05 0.03 -0.30 -0.55 8.29 7.52 2jufA6 TYR 17 HA -0.10 0.08 0.35 -0.75 4.56 4.13 2jufA6 TYR 17 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 2jufA6 TYR 17 HB3 -0.12 0.14 0.16 -0.04 2.98 3.12 2jufA6 TYR 17 HD2 -0.10 0.02 -0.00 -0.04 7.15 7.02 2jufA6 TYR 17 HE2 0.02 0.02 -0.02 -0.04 6.85 6.82 2jufA6 VAL 18 H -0.25 0.50 -0.10 -0.55 8.24 7.84 2jufA6 VAL 18 HA -0.47 0.03 0.39 -0.75 4.13 3.32 2jufA6 VAL 18 HB -0.07 -0.04 0.01 -0.04 2.12 1.97 2jufA6 VAL 18 HG13 -0.48 0.08 0.07 -0.04 0.97 0.59 2jufA6 VAL 18 HG23 0.08 0.07 0.08 -0.04 0.95 1.14 2jufA6 GLN 19 H -0.38 0.26 -0.43 -0.55 8.47 7.37 2jufA6 GLN 19 HA -1.13 -0.01 0.28 -0.75 4.36 2.74 2jufA6 GLN 19 HB2 -1.41 0.09 0.19 -0.04 2.15 0.98 2jufA6 GLN 19 HB3 -0.58 0.17 0.17 -0.04 2.02 1.74 2jufA6 GLN 19 HG2 -0.99 -0.04 0.04 -0.04 2.40 1.37 2jufA6 GLN 19 HG3 -0.97 -0.01 0.05 -0.04 2.39 1.43 2jufA6 GLN 19 HE21 -0.19 -0.03 -0.12 -0.04 6.97 6.58 2jufA6 GLN 19 HE22 -0.29 0.05 -0.20 -0.04 7.69 7.21 2jufA6 GLN 20 H -0.35 0.26 -0.54 -0.55 8.47 7.30 2jufA6 GLN 20 HA -0.20 0.06 0.55 -0.75 4.36 4.01 2jufA6 GLN 20 HB2 -0.23 0.07 0.12 -0.04 2.15 2.07 2jufA6 GLN 20 HB3 -0.14 -0.05 0.03 -0.04 2.02 1.82 2jufA6 GLN 20 HG2 -0.18 0.26 0.13 -0.04 2.40 2.56 2jufA6 GLN 20 HG3 -0.09 -0.09 0.00 -0.04 2.39 2.17 2jufA6 GLN 20 HE21 -0.12 -0.04 -0.05 -0.04 6.97 6.72 2jufA6 GLN 20 HE22 -0.11 0.02 0.00 -0.04 7.69 7.55 2jufA6 THR 21 H -0.40 0.34 0.01 -0.55 8.28 7.68 2jufA6 THR 21 HA -0.20 0.06 0.17 -0.75 4.39 3.67 2jufA6 THR 21 HB -0.41 -0.02 0.05 -0.04 4.32 3.90 2jufA6 THR 21 HG23 -0.60 0.03 -0.03 -0.04 1.22 0.57 2jufA6 LEU 22 H -0.32 0.39 -0.40 -0.55 8.37 7.50 2jufA6 LEU 22 HA -0.34 -0.07 0.48 -0.75 4.35 3.67 2jufA6 LEU 22 HB2 -0.38 0.17 -0.01 -0.04 1.64 1.38 2jufA6 LEU 22 HB3 -1.82 -0.06 -0.13 -0.04 1.64 -0.40 2jufA6 LEU 22 HG -0.16 -0.06 -0.15 -0.04 1.64 1.23 2jufA6 LEU 22 HD13 -0.21 -0.02 -0.13 -0.04 0.93 0.53 2jufA6 LEU 22 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.64 2jufA6 GLN 23 H -0.19 0.11 0.21 -0.55 8.47 8.05 2jufA6 GLN 23 HA -0.04 0.21 0.62 -0.75 4.36 4.39 2jufA6 GLN 23 HB2 -0.06 0.07 0.04 -0.04 2.15 2.16 2jufA6 GLN 23 HB3 -0.04 -0.12 0.09 -0.04 2.02 1.92 2jufA6 GLN 23 HG2 0.02 0.02 -0.47 -0.04 2.40 1.93 2jufA6 GLN 23 HG3 0.00 0.04 -0.03 -0.04 2.39 2.35 2jufA6 GLN 23 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.91 2jufA6 GLN 23 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 2jufA6 PRO 24 HA 0.33 0.13 0.40 -0.51 4.44 4.79 2jufA6 PRO 24 HB2 0.05 -0.02 0.21 -0.04 2.28 2.48 2jufA6 PRO 24 HB3 0.03 0.12 0.09 -0.04 2.02 2.22 2jufA6 PRO 24 HG2 0.10 0.01 0.08 -0.04 2.03 2.18 2jufA6 PRO 24 HG3 0.30 0.03 -0.00 -0.04 2.03 2.31 2jufA6 PRO 24 HD2 0.08 0.06 0.16 -0.04 3.68 3.95 2jufA6 PRO 24 HD3 0.16 0.27 0.19 -0.04 3.65 4.22 2jufA6 GLY 25 H 0.14 0.26 0.46 -0.55 8.43 8.74 2jufA6 GLY 25 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 2jufA6 GLY 25 HA3 0.00 0.14 0.78 -0.51 4.01 4.42 2jufA6 MET 26 H 0.06 0.41 0.23 -0.55 8.47 8.62 2jufA6 MET 26 HA -0.01 0.18 0.79 -0.75 4.52 4.73 2jufA6 MET 26 HB2 -0.02 -0.10 0.18 -0.04 2.15 2.17 2jufA6 MET 26 HB3 -0.02 0.04 0.11 -0.04 2.03 2.12 2jufA6 MET 26 HG2 -0.06 0.22 0.21 -0.04 2.63 2.95 2jufA6 MET 26 HG3 -0.03 -0.08 -0.23 -0.04 2.56 2.18 2jufA6 MET 26 HE3 -0.07 0.01 0.10 -0.04 2.10 2.09 2jufA6 ARG 27 H -0.02 0.10 0.24 -0.55 8.46 8.23 2jufA6 ARG 27 HA -0.05 0.28 0.72 -0.75 4.34 4.54 2jufA6 ARG 27 HB2 -0.01 0.06 0.10 -0.04 1.90 2.00 2jufA6 ARG 27 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.84 2jufA6 ARG 27 HG2 -0.02 0.14 0.12 -0.04 1.67 1.87 2jufA6 ARG 27 HG3 0.00 -0.00 0.03 -0.04 1.67 1.65 2jufA6 ARG 27 HD2 0.01 -0.26 -0.38 -0.04 3.22 2.55 2jufA6 ARG 27 HD3 0.03 0.03 -0.10 -0.04 3.22 3.13 2jufA6 VAL 28 H -0.13 0.52 0.15 -0.55 8.24 8.23 2jufA6 VAL 28 HA -0.02 0.09 0.92 -0.75 4.13 4.37 2jufA6 VAL 28 HB -0.07 0.08 -0.00 -0.04 2.12 2.09 2jufA6 VAL 28 HG13 -0.08 0.02 -0.31 -0.04 0.97 0.56 2jufA6 VAL 28 HG23 -0.64 -0.03 -0.29 -0.04 0.95 -0.05 2jufA6 ARG 29 H 0.10 0.59 0.36 -0.55 8.46 8.96 2jufA6 ARG 29 HA 0.26 0.19 0.85 -0.75 4.34 4.88 2jufA6 ARG 29 HB2 0.10 -0.02 -0.12 -0.04 1.90 1.81 2jufA6 ARG 29 HB3 0.11 0.04 -0.10 -0.04 1.80 1.81 2jufA6 ARG 29 HG2 0.08 -0.04 -0.12 -0.04 1.67 1.55 2jufA6 ARG 29 HG3 0.12 0.05 -0.29 -0.04 1.67 1.51 2jufA6 ARG 29 HD2 0.09 -0.05 0.02 -0.04 3.22 3.23 2jufA6 ARG 29 HD3 0.15 0.13 -0.06 -0.04 3.22 3.39 2jufA6 MET 30 H 0.29 0.58 0.25 -0.55 8.47 9.05 2jufA6 MET 30 HA 0.20 0.17 0.97 -0.75 4.52 5.10 2jufA6 MET 30 HB2 -0.45 -0.03 -0.01 -0.04 2.15 1.62 2jufA6 MET 30 HB3 -0.12 0.08 0.13 -0.04 2.03 2.08 2jufA6 MET 30 HG2 -0.30 -0.06 -0.22 -0.04 2.63 2.01 2jufA6 MET 30 HG3 -0.02 0.16 -0.26 -0.04 2.56 2.40 2jufA6 MET 30 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.93 2jufA6 LEU 31 H 0.12 0.30 0.23 -0.55 8.37 8.47 2jufA6 LEU 31 HA 0.05 0.16 0.80 -0.75 4.35 4.62 2jufA6 LEU 31 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 2jufA6 LEU 31 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 2jufA6 LEU 31 HG 0.12 0.15 -0.06 -0.04 1.64 1.81 2jufA6 LEU 31 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.82 2jufA6 LEU 31 HD23 0.05 0.02 -0.17 -0.04 0.89 0.76 2jufA6 ASP 32 H 0.10 0.04 0.08 -0.55 8.40 8.07 2jufA6 ASP 32 HA 0.04 0.20 0.79 -0.75 4.63 4.91 2jufA6 ASP 32 HB2 0.11 0.01 -0.06 -0.04 2.71 2.73 2jufA6 ASP 32 HB3 0.19 0.00 0.03 -0.04 2.70 2.88 2jufA6 ASP 33 H -0.01 0.15 0.16 -0.55 8.40 8.16 2jufA6 ASP 33 HA 0.00 0.06 0.91 -0.75 4.63 4.85 2jufA6 ASP 33 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 2jufA6 ASP 33 HB3 -0.05 -0.01 0.11 -0.04 2.70 2.72 2jufA6 TYR 34 H 0.01 0.60 0.34 -0.55 8.29 8.69 2jufA6 TYR 34 HA -0.03 0.15 0.77 -0.75 4.56 4.70 2jufA6 TYR 34 HB2 -0.25 0.03 -0.03 -0.04 3.06 2.77 2jufA6 TYR 34 HB3 -0.15 -0.18 0.11 -0.04 2.98 2.72 2jufA6 TYR 34 HD2 0.05 -0.04 -0.22 -0.04 7.15 6.90 2jufA6 TYR 34 HE2 0.11 0.07 0.05 -0.04 6.85 7.03 2jufA6 GLU 35 H 0.16 0.15 0.16 -0.55 8.60 8.52 2jufA6 GLU 35 HA -0.00 0.09 0.38 -0.75 4.29 4.00 2jufA6 GLU 35 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 2jufA6 GLU 35 HB3 0.06 0.07 0.06 -0.04 1.99 2.13 2jufA6 GLU 35 HG2 0.27 -0.05 0.15 -0.04 2.34 2.67 2jufA6 GLU 35 HG3 0.34 0.04 0.07 -0.04 2.34 2.74 2jufA6 GLU 36 H -0.24 -0.13 -0.16 -0.55 8.60 7.53 2jufA6 GLU 36 HA -0.13 0.24 0.71 -0.75 4.29 4.34 2jufA6 GLU 36 HB2 -0.20 0.03 0.07 -0.04 2.09 1.95 2jufA6 GLU 36 HB3 -0.17 0.08 -0.14 -0.04 1.99 1.72 2jufA6 GLU 36 HG2 -0.78 -0.12 -0.06 -0.04 2.34 1.33 2jufA6 GLU 36 HG3 -0.62 -0.02 -0.19 -0.04 2.34 1.48 2jufA6 ILE 37 H -0.22 -0.13 -0.12 -0.55 8.25 7.24 2jufA6 ILE 37 HA -0.31 0.16 0.79 -0.75 4.18 4.06 2jufA6 ILE 37 HB -0.63 -0.05 -0.02 -0.04 1.89 1.16 2jufA6 ILE 37 HG12 -2.18 0.03 -0.09 -0.04 1.49 -0.78 2jufA6 ILE 37 HG13 -0.64 0.06 -0.17 -0.04 1.21 0.42 2jufA6 ILE 37 HG23 -1.16 0.02 -0.06 -0.04 0.93 -0.32 2jufA6 ILE 37 HD13 -0.63 -0.04 -0.14 -0.04 0.88 0.03 2jufA6 SER 38 H -0.19 0.16 0.14 -0.55 8.46 8.02 2jufA6 SER 38 HA -0.06 0.10 0.70 -0.75 4.49 4.48 2jufA6 SER 38 HB2 -0.06 0.00 -0.03 -0.04 3.95 3.82 2jufA6 SER 38 HB3 -0.04 0.03 0.08 -0.04 3.93 3.97 2jufA6 ALA 39 H -0.02 0.10 -0.06 -0.55 8.40 7.88 2jufA6 ALA 39 HA 0.00 0.03 0.15 -0.75 4.34 3.76 2jufA6 ALA 39 HB3 0.01 0.01 -0.19 -0.04 1.41 1.20 2jufA6 GLY 40 H 0.04 0.39 0.30 -0.55 8.43 8.62 2jufA6 GLY 40 HA2 0.04 0.01 0.40 -0.51 4.01 3.95 2jufA6 GLY 40 HA3 0.02 0.14 0.70 -0.51 4.01 4.37 2jufA6 ASP 41 H -0.00 0.44 0.06 -0.55 8.40 8.35 2jufA6 ASP 41 HA 0.09 0.07 0.54 -0.75 4.63 4.58 2jufA6 ASP 41 HB2 -0.05 0.01 0.18 -0.04 2.71 2.82 2jufA6 ASP 41 HB3 -0.16 0.02 0.18 -0.04 2.70 2.70 2jufA6 GLU 42 H 0.22 0.11 0.30 -0.55 8.60 8.68 2jufA6 GLU 42 HA 0.28 0.17 0.96 -0.75 4.29 4.95 2jufA6 GLU 42 HB2 0.09 -0.07 0.16 -0.04 2.09 2.23 2jufA6 GLU 42 HB3 0.05 0.16 0.21 -0.04 1.99 2.37 2jufA6 GLU 42 HG2 0.12 0.01 -0.03 -0.04 2.34 2.40 2jufA6 GLU 42 HG3 0.10 0.04 0.00 -0.04 2.34 2.44 2jufA6 GLY 43 H -0.23 0.36 0.08 -0.55 8.43 8.09 2jufA6 GLY 43 HA2 -0.28 0.29 0.87 -0.51 4.01 4.37 2jufA6 GLY 43 HA3 -1.12 -0.05 0.06 -0.51 4.01 2.39 2jufA6 GLU 44 H -0.31 0.23 0.13 -0.55 8.60 8.10 2jufA6 GLU 44 HA -0.10 0.25 0.73 -0.75 4.29 4.42 2jufA6 GLU 44 HB2 -0.05 0.03 -0.10 -0.04 2.09 1.93 2jufA6 GLU 44 HB3 -0.08 -0.08 -0.01 -0.04 1.99 1.78 2jufA6 GLU 44 HG2 -0.03 0.04 -0.13 -0.04 2.34 2.18 2jufA6 GLU 44 HG3 -0.04 0.09 -0.26 -0.04 2.34 2.09 2jufA6 PHE 45 H 0.06 0.69 0.20 -0.55 8.34 8.73 2jufA6 PHE 45 HA -0.16 0.03 0.56 -0.75 4.62 4.30 2jufA6 PHE 45 HB2 -0.08 -0.03 -0.03 -0.04 3.15 2.97 2jufA6 PHE 45 HB3 -0.06 0.06 0.16 -0.04 3.06 3.18 2jufA6 PHE 45 HD2 -0.05 -0.07 -0.50 -0.04 7.28 6.62 2jufA6 PHE 45 HE2 0.12 -0.00 -0.22 -0.04 7.38 7.24 2jufA6 PHE 45 HZ 0.18 -0.04 -0.20 -0.04 7.32 7.22 2jufA6 ARG 46 H -0.51 0.25 0.33 -0.55 8.46 7.98 2jufA6 ARG 46 HA -0.23 0.15 0.71 -0.75 4.34 4.22 2jufA6 ARG 46 HB2 -0.25 0.05 0.10 -0.04 1.90 1.75 2jufA6 ARG 46 HB3 -0.18 0.00 0.01 -0.04 1.80 1.59 2jufA6 ARG 46 HG2 -0.19 0.09 0.16 -0.04 1.67 1.68 2jufA6 ARG 46 HG3 -0.10 -0.07 -0.06 -0.04 1.67 1.40 2jufA6 ARG 46 HD2 -0.15 0.09 -0.41 -0.04 3.22 2.70 2jufA6 ARG 46 HD3 -0.09 -0.06 -0.10 -0.04 3.22 2.94 2jufA6 GLN 47 H -0.58 0.33 0.32 -0.55 8.47 7.99 2jufA6 GLN 47 HA -0.41 0.12 0.47 -0.75 4.36 3.79 2jufA6 GLN 47 HB2 -0.11 0.01 0.15 -0.04 2.15 2.16 2jufA6 GLN 47 HB3 -0.17 0.12 -0.08 -0.04 2.02 1.85 2jufA6 GLN 47 HG2 -0.14 -0.01 -0.24 -0.04 2.40 1.97 2jufA6 GLN 47 HG3 -0.10 0.02 -0.07 -0.04 2.39 2.20 2jufA6 GLN 47 HE21 -0.15 -0.03 -0.11 -0.04 6.97 6.64 2jufA6 GLN 47 HE22 -0.11 0.05 -0.10 -0.04 7.69 7.48 2jufA6 SER 48 H -0.02 0.21 0.19 -0.55 8.46 8.30 2jufA6 SER 48 HA 0.15 0.10 0.88 -0.75 4.49 4.87 2jufA6 SER 48 HB2 0.77 0.02 -0.03 -0.04 3.95 4.67 2jufA6 SER 48 HB3 0.97 0.06 -0.13 -0.04 3.93 4.79 2jufA6 ASN 49 H 0.45 0.31 0.12 -0.55 8.53 8.87 2jufA6 ASN 49 HA 0.18 0.06 0.46 -0.75 4.76 4.70 2jufA6 ASN 49 HB2 0.23 0.38 0.18 -0.04 2.88 3.62 2jufA6 ASN 49 HB3 0.16 -0.15 0.13 -0.04 2.79 2.88 2jufA6 ASN 49 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.04 2jufA6 ASN 49 HD22 0.09 -0.05 0.11 -0.04 7.74 7.86 2jufA6 ASN 50 H 0.14 0.16 0.07 -0.55 8.53 8.36 2jufA6 ASN 50 HA -0.01 0.16 0.46 -0.75 4.76 4.62 2jufA6 ASN 50 HB2 0.02 -0.03 0.07 -0.04 2.88 2.90 2jufA6 ASN 50 HB3 -0.07 0.04 0.03 -0.04 2.79 2.75 2jufA6 ASN 50 HD21 0.05 -0.06 0.06 -0.04 7.03 7.04 2jufA6 ASN 50 HD22 0.04 0.08 -0.01 -0.04 7.74 7.80 2jufA6 GLY 51 H 0.11 -0.00 -0.04 -0.55 8.43 7.95 2jufA6 GLY 51 HA2 0.08 0.14 0.48 -0.51 4.01 4.21 2jufA6 GLY 51 HA3 0.07 0.01 0.23 -0.51 4.01 3.82 2jufA6 ILE 52 H 0.18 -0.05 -0.37 -0.55 8.25 7.47 2jufA6 ILE 52 HA 0.13 0.20 0.81 -0.75 4.18 4.57 2jufA6 ILE 52 HB 0.16 0.01 0.13 -0.04 1.89 2.15 2jufA6 ILE 52 HG12 0.10 -0.15 -0.07 -0.04 1.49 1.33 2jufA6 ILE 52 HG13 0.09 0.03 -0.00 -0.04 1.21 1.29 2jufA6 ILE 52 HG23 0.11 0.01 -0.03 -0.04 0.93 0.98 2jufA6 ILE 52 HD13 0.07 0.04 -0.11 -0.04 0.88 0.83 2jufA6 PRO 53 HA 0.68 0.10 0.16 -0.51 4.44 4.88 2jufA6 PRO 53 HB2 0.39 -0.12 -0.01 -0.04 2.28 2.50 2jufA6 PRO 53 HB3 0.41 0.02 0.06 -0.04 2.02 2.47 2jufA6 PRO 53 HG2 0.09 0.02 0.01 -0.04 2.03 2.11 2jufA6 PRO 53 HG3 0.10 0.02 0.04 -0.04 2.03 2.15 2jufA6 PRO 53 HD2 0.12 0.07 0.17 -0.04 3.68 4.00 2jufA6 PRO 53 HD3 0.16 0.26 -0.03 -0.04 3.65 4.00 2jufA6 PRO 54 HA 0.03 0.20 0.46 -0.51 4.44 4.62 2jufA6 PRO 54 HB2 0.29 -0.03 -0.11 -0.04 2.28 2.39 2jufA6 PRO 54 HB3 0.18 -0.02 -0.17 -0.04 2.02 1.97 2jufA6 PRO 54 HG2 0.17 0.04 -0.02 -0.04 2.03 2.18 2jufA6 PRO 54 HG3 0.08 0.03 -0.05 -0.04 2.03 2.05 2jufA6 PRO 54 HD2 0.14 -0.00 -0.34 -0.04 3.68 3.43 2jufA6 PRO 54 HD3 0.10 0.06 -0.08 -0.04 3.65 3.70 2jufA6 VAL 55 H -0.48 0.51 0.25 -0.55 8.24 7.97 2jufA6 VAL 55 HA -0.21 0.05 0.78 -0.75 4.13 4.00 2jufA6 VAL 55 HB -1.72 0.00 0.10 -0.04 2.12 0.47 2jufA6 VAL 55 HG13 -0.74 0.01 -0.04 -0.04 0.97 0.17 2jufA6 VAL 55 HG23 -0.14 0.01 -0.03 -0.04 0.95 0.75 2jufA6 GLN 56 H -0.20 0.22 0.11 -0.55 8.47 8.05 2jufA6 GLN 56 HA -0.33 0.32 0.67 -0.75 4.36 4.26 2jufA6 GLN 56 HB2 -0.27 0.01 0.05 -0.04 2.15 1.91 2jufA6 GLN 56 HB3 -0.39 -0.04 -0.15 -0.04 2.02 1.40 2jufA6 GLN 56 HG2 -0.43 0.01 -0.14 -0.04 2.40 1.81 2jufA6 GLN 56 HG3 -1.09 -0.03 -0.30 -0.04 2.39 0.93 2jufA6 GLN 56 HE21 0.06 0.05 -0.09 -0.04 6.97 6.95 2jufA6 GLN 56 HE22 -0.05 -0.02 -0.10 -0.04 7.69 7.48 2jufA6 VAL 57 H -0.20 0.47 0.30 -0.55 8.24 8.26 2jufA6 VAL 57 HA -0.28 0.18 0.89 -0.75 4.13 4.16 2jufA6 VAL 57 HB -0.86 -0.11 -0.20 -0.04 2.12 0.91 2jufA6 VAL 57 HG13 -0.18 0.03 -0.34 -0.04 0.97 0.44 2jufA6 VAL 57 HG23 -0.23 0.02 -0.10 -0.04 0.95 0.59 2jufA6 PHE 58 H -0.16 0.54 0.22 -0.55 8.34 8.39 2jufA6 PHE 58 HA -0.15 0.11 0.22 -0.75 4.62 4.05 2jufA6 PHE 58 HB2 -0.16 0.01 -0.02 -0.04 3.15 2.94 2jufA6 PHE 58 HB3 -0.17 -0.00 0.11 -0.04 3.06 2.96 2jufA6 PHE 58 HD2 -0.08 -0.07 -0.23 -0.04 7.28 6.87 2jufA6 PHE 58 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 2jufA6 PHE 58 HZ -0.01 0.07 -0.10 -0.04 7.32 7.24 2jufA6 TRP 59 H -0.11 0.64 0.30 -0.55 7.97 8.25 2jufA6 TRP 59 HA -0.06 0.15 0.60 -0.75 4.62 4.56 2jufA6 TRP 59 HB2 -0.19 0.02 0.16 -0.04 3.23 3.18 2jufA6 TRP 59 HB3 -0.12 -0.10 0.01 -0.04 3.23 2.99 2jufA6 TRP 59 HD1 -0.10 0.09 0.14 -0.04 7.22 7.30 2jufA6 TRP 59 HE1 -0.12 0.09 -0.08 -0.04 10.20 10.04 2jufA6 TRP 59 HE3 -0.05 -0.01 -0.59 -0.04 7.59 6.90 2jufA6 TRP 59 HZ2 -0.17 0.04 -0.17 -0.04 7.44 7.11 2jufA6 TRP 59 HZ3 -0.02 0.22 -0.32 -0.04 7.13 6.96 2jufA6 TRP 59 HH2 -0.05 0.07 -0.40 -0.04 7.19 6.77 2jufA6 GLN 60 H 0.15 0.64 0.39 -0.55 8.47 9.10 2jufA6 GLN 60 HA 0.05 0.11 0.32 -0.75 4.36 4.09 2jufA6 GLN 60 HB2 0.08 0.03 0.09 -0.04 2.15 2.31 2jufA6 GLN 60 HB3 0.11 0.05 0.09 -0.04 2.02 2.22 2jufA6 GLN 60 HG2 0.07 0.02 0.07 -0.04 2.40 2.52 2jufA6 GLN 60 HG3 0.12 0.16 0.29 -0.04 2.39 2.92 2jufA6 GLN 60 HE21 0.09 -0.22 0.10 -0.04 6.97 6.90 2jufA6 GLN 60 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 2jufA6 SER 61 H 0.10 0.00 -0.11 -0.55 8.46 7.91 2jufA6 SER 61 HA 0.01 0.17 0.54 -0.75 4.49 4.45 2jufA6 SER 61 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 2jufA6 SER 61 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.93 2jufA6 THR 62 H -0.02 -0.04 -0.07 -0.55 8.28 7.60 2jufA6 THR 62 HA -0.07 0.19 0.66 -0.75 4.39 4.42 2jufA6 THR 62 HB -0.15 0.16 0.03 -0.04 4.32 4.31 2jufA6 THR 62 HG23 -0.09 -0.08 -0.06 -0.04 1.22 0.96 2jufA6 GLY 63 H -0.12 0.12 -0.26 -0.55 8.43 7.63 2jufA6 GLY 63 HA2 -0.24 0.03 0.22 -0.51 4.01 3.51 2jufA6 GLY 63 HA3 -0.10 0.08 0.29 -0.51 4.01 3.77 2jufA6 ARG 64 H -0.40 0.18 -0.05 -0.55 8.46 7.64 2jufA6 ARG 64 HA -0.49 0.13 0.64 -0.75 4.34 3.87 2jufA6 ARG 64 HB2 -0.05 -0.04 0.02 -0.04 1.90 1.80 2jufA6 ARG 64 HB3 -0.08 0.16 -0.25 -0.04 1.80 1.59 2jufA6 ARG 64 HG2 -0.10 -0.03 -0.37 -0.04 1.67 1.14 2jufA6 ARG 64 HG3 0.01 -0.04 -0.34 -0.04 1.67 1.26 2jufA6 ARG 64 HD2 -0.00 0.09 -0.11 -0.04 3.22 3.15 2jufA6 ARG 64 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.03 2jufA6 THR 65 H -0.07 0.19 0.09 -0.55 8.28 7.94 2jufA6 THR 65 HA -0.10 0.19 0.30 -0.75 4.39 4.02 2jufA6 THR 65 HB -0.22 0.03 -0.02 -0.04 4.32 4.06 2jufA6 THR 65 HG23 -0.17 -0.03 -0.31 -0.04 1.22 0.67 2jufA6 TYR 66 H 0.03 0.51 0.35 -0.55 8.29 8.63 2jufA6 TYR 66 HA -0.58 0.18 0.86 -0.75 4.56 4.27 2jufA6 TYR 66 HB2 0.09 0.04 -0.22 -0.04 3.06 2.92 2jufA6 TYR 66 HB3 0.11 -0.01 -0.12 -0.04 2.98 2.93 2jufA6 TYR 66 HD2 0.08 0.10 -0.10 -0.04 7.15 7.20 2jufA6 TYR 66 HE2 0.30 0.00 0.02 -0.04 6.85 7.13 2jufA6 TRP 67 H -0.19 0.13 0.10 -0.55 7.97 7.46 2jufA6 TRP 67 HA -0.07 0.22 0.26 -0.75 4.62 4.28 2jufA6 TRP 67 HB2 -0.21 -0.04 0.15 -0.04 3.23 3.08 2jufA6 TRP 67 HB3 -0.07 0.03 -0.05 -0.04 3.23 3.10 2jufA6 TRP 67 HD1 -0.07 0.10 -0.13 -0.04 7.22 7.09 2jufA6 TRP 67 HE1 -0.06 0.02 -0.07 -0.04 10.20 10.04 2jufA6 TRP 67 HE3 -1.35 -0.08 0.12 -0.04 7.59 6.24 2jufA6 TRP 67 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.32 2jufA6 TRP 67 HZ3 -0.33 0.00 0.03 -0.04 7.13 6.80 2jufA6 TRP 67 HH2 -0.05 0.02 0.00 -0.04 7.19 7.11 2jufA6 VAL 68 H 0.04 0.75 0.33 -0.55 8.24 8.81 2jufA6 VAL 68 HA 0.16 0.09 0.76 -0.75 4.13 4.39 2jufA6 VAL 68 HB -0.15 -0.02 -0.00 -0.04 2.12 1.90 2jufA6 VAL 68 HG13 -0.33 0.00 -0.29 -0.04 0.97 0.32 2jufA6 VAL 68 HG23 0.17 0.05 -0.16 -0.04 0.95 0.97 2jufA6 HIS 69 H 0.41 0.11 0.09 -0.55 8.41 8.48 2jufA6 HIS 69 HA 0.02 0.37 0.49 -0.75 4.63 4.75 2jufA6 HIS 69 HB2 0.19 0.08 0.03 -0.04 3.26 3.52 2jufA6 HIS 69 HB3 0.23 -0.06 0.06 -0.04 3.20 3.38 2jufA6 HIS 69 HD2 0.23 0.06 -0.03 -0.04 6.97 7.18 2jufA6 HIS 69 HE1 0.23 0.09 0.05 -0.04 7.75 8.08 2jufA6 TRP 70 H 0.06 0.38 0.29 -0.55 7.97 8.15 2jufA6 TRP 70 HA -0.02 0.14 0.39 -0.75 4.62 4.37 2jufA6 TRP 70 HB2 -0.13 -0.15 0.21 -0.04 3.23 3.12 2jufA6 TRP 70 HB3 -0.09 0.14 0.18 -0.04 3.23 3.41 2jufA6 TRP 70 HD1 0.16 -0.12 0.15 -0.04 7.22 7.37 2jufA6 TRP 70 HE1 0.10 0.32 -0.02 -0.04 10.20 10.57 2jufA6 TRP 70 HE3 -0.07 -0.06 -0.07 -0.04 7.59 7.34 2jufA6 TRP 70 HZ2 0.11 -0.12 -0.07 -0.04 7.44 7.33 2jufA6 TRP 70 HZ3 -0.12 0.04 -0.17 -0.04 7.13 6.84 2jufA6 TRP 70 HH2 0.26 0.00 -0.06 -0.04 7.19 7.36 2jufA6 HIS 71 H -0.62 0.11 -0.00 -0.55 8.41 7.36 2jufA6 HIS 71 HA 0.16 0.05 0.37 -0.75 4.63 4.46 2jufA6 HIS 71 HB2 0.01 -0.07 0.15 -0.04 3.26 3.32 2jufA6 HIS 71 HB3 0.01 0.04 0.04 -0.04 3.20 3.26 2jufA6 HIS 71 HD2 0.18 0.03 -0.13 -0.04 6.97 7.01 2jufA6 HIS 71 HE1 0.11 0.03 0.04 -0.04 7.75 7.88 2jufA6 MET 72 H 0.05 0.02 -0.54 -0.55 8.47 7.45 2jufA6 MET 72 HA 0.15 0.13 0.51 -0.75 4.52 4.56 2jufA6 MET 72 HB2 0.34 -0.01 0.03 -0.04 2.15 2.46 2jufA6 MET 72 HB3 0.29 -0.04 0.12 -0.04 2.03 2.36 2jufA6 MET 72 HG2 0.24 0.05 -0.04 -0.04 2.63 2.84 2jufA6 MET 72 HG3 0.42 -0.09 -0.16 -0.04 2.56 2.68 2jufA6 MET 72 HE3 0.17 0.00 0.02 -0.04 2.10 2.25 2jufA6 LEU 73 H 0.15 0.27 -0.66 -0.55 8.37 7.59 2jufA6 LEU 73 HA 0.19 0.09 0.91 -0.75 4.35 4.79 2jufA6 LEU 73 HB2 0.07 0.09 -0.10 -0.04 1.64 1.66 2jufA6 LEU 73 HB3 0.10 0.07 0.13 -0.04 1.64 1.90 2jufA6 LEU 73 HG 0.08 -0.01 -0.28 -0.04 1.64 1.38 2jufA6 LEU 73 HD13 0.19 0.02 -0.08 -0.04 0.93 1.03 2jufA6 LEU 73 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 2jufA6 GLU 74 H 0.19 0.45 0.20 -0.55 8.60 8.89 2jufA6 GLU 74 HA 0.32 0.14 0.78 -0.75 4.29 4.78 2jufA6 GLU 74 HB2 0.15 0.02 -0.09 -0.04 2.09 2.12 2jufA6 GLU 74 HB3 0.14 0.01 -0.08 -0.04 1.99 2.01 2jufA6 GLU 74 HG2 0.11 -0.03 -0.40 -0.04 2.34 1.98 2jufA6 GLU 74 HG3 0.15 0.01 -0.06 -0.04 2.34 2.41 2jufA6 ILE 75 H 0.16 0.22 0.08 -0.55 8.25 8.16 2jufA6 ILE 75 HA 0.05 0.01 1.04 -0.75 4.18 4.53 2jufA6 ILE 75 HB -0.00 0.05 0.07 -0.04 1.89 1.96 2jufA6 ILE 75 HG12 0.04 -0.02 0.08 -0.04 1.49 1.55 2jufA6 ILE 75 HG13 0.05 0.01 0.09 -0.04 1.21 1.32 2jufA6 ILE 75 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.70 2jufA6 ILE 75 HD13 -0.11 0.02 -0.08 -0.04 0.88 0.66 2jufA6 LEU 76 H 0.05 0.17 -0.04 -0.55 8.37 8.00 2jufA6 LEU 76 HA 0.05 0.17 0.71 -0.75 4.35 4.53 2jufA6 LEU 76 HB2 0.05 0.00 -0.07 -0.04 1.64 1.58 2jufA6 LEU 76 HB3 0.03 0.04 0.05 -0.04 1.64 1.72 2jufA6 LEU 76 HG 0.04 0.03 -0.01 -0.04 1.64 1.66 2jufA6 LEU 76 HD13 0.07 0.01 -0.32 -0.04 0.93 0.65 2jufA6 LEU 76 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2jufA6 GLY 77 H 0.01 0.16 -0.11 -0.55 8.43 7.95 2jufA6 GLY 77 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2jufA6 GLY 77 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79