============================================================================= 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 -9.980 4.897 -0.817 -99.200 -91.000 TYR 4 0.840 -8.050 10.724 -4.380 -99.200 -91.000 TYR 21 0.840 -3.750 -6.714 1.844 -99.200 -91.000 PHE 32 1.000 3.182 4.347 -5.062 -99.200 -91.000 PHE 45 1.000 10.480 -1.628 3.968 -99.200 -91.000 TRP 46 1.040 2.609 -3.104 3.620 -99.200 -91.000 TRP6 46 1.020 1.020 -1.470 4.225 -99.200 -91.000 TYR 53 0.840 2.166 -9.662 0.897 -99.200 -91.000 TRP 54 1.040 3.277 -8.339 -4.946 -99.200 -91.000 TRP6 54 1.020 4.690 -9.660 -3.590 -99.200 -91.000 HIS 56 0.900 -8.229 -3.417 -5.130 -99.200 -91.000 TRP 57 1.040 -4.307 0.096 -7.816 -99.200 -91.000 TRP6 57 1.020 -2.316 1.362 -7.742 -99.200 -91.000 HIS 58 0.900 -12.629 0.468 -2.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jufA16 TYR 14 H 0.33 0.21 0.12 -0.55 8.29 8.40 2jufA16 TYR 14 HA 0.13 0.02 0.22 -0.75 4.56 4.18 2jufA16 TYR 14 HB2 0.04 0.05 0.07 -0.04 3.06 3.18 2jufA16 TYR 14 HB3 0.09 -0.03 0.08 -0.04 2.98 3.09 2jufA16 TYR 14 HD2 -0.24 -0.03 0.01 -0.04 7.15 6.86 2jufA16 TYR 14 HE2 0.00 0.01 -0.14 -0.04 6.85 6.68 2jufA16 GLY 15 H 0.37 0.18 0.12 -0.55 8.43 8.56 2jufA16 GLY 15 HA2 0.03 0.19 0.19 -0.51 4.01 3.91 2jufA16 GLY 15 HA3 0.16 0.03 0.28 -0.51 4.01 3.97 2jufA16 GLU 16 H 0.06 0.11 -0.02 -0.55 8.60 8.20 2jufA16 GLU 16 HA -0.21 0.16 0.46 -0.75 4.29 3.94 2jufA16 GLU 16 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 2jufA16 GLU 16 HB3 -0.05 0.09 0.01 -0.04 1.99 2.00 2jufA16 GLU 16 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 2jufA16 GLU 16 HG3 -0.07 0.07 0.01 -0.04 2.34 2.31 2jufA16 TYR 17 H 0.08 -0.00 -0.56 -0.55 8.29 7.25 2jufA16 TYR 17 HA -0.08 0.13 0.45 -0.75 4.56 4.30 2jufA16 TYR 17 HB2 -0.01 0.00 0.03 -0.04 3.06 3.04 2jufA16 TYR 17 HB3 -0.06 0.06 0.08 -0.04 2.98 3.03 2jufA16 TYR 17 HD2 -0.07 0.03 -0.00 -0.04 7.15 7.07 2jufA16 TYR 17 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2jufA16 VAL 18 H -0.15 0.44 -0.07 -0.55 8.24 7.91 2jufA16 VAL 18 HA -0.47 0.02 0.37 -0.75 4.13 3.30 2jufA16 VAL 18 HB -0.10 -0.04 0.04 -0.04 2.12 1.99 2jufA16 VAL 18 HG13 -0.36 0.10 0.11 -0.04 0.97 0.78 2jufA16 VAL 18 HG23 0.04 0.08 0.11 -0.04 0.95 1.15 2jufA16 GLN 19 H -0.30 0.28 -0.37 -0.55 8.47 7.53 2jufA16 GLN 19 HA -0.82 0.01 0.28 -0.75 4.36 3.08 2jufA16 GLN 19 HB2 -0.95 0.13 0.15 -0.04 2.15 1.44 2jufA16 GLN 19 HB3 -0.53 0.13 -0.00 -0.04 2.02 1.58 2jufA16 GLN 19 HG2 -2.46 -0.02 0.04 -0.04 2.40 -0.09 2jufA16 GLN 19 HG3 -1.10 -0.05 -0.02 -0.04 2.39 1.18 2jufA16 GLN 19 HE21 -0.18 -0.02 -0.04 -0.04 6.97 6.69 2jufA16 GLN 19 HE22 -0.34 0.04 -0.03 -0.04 7.69 7.31 2jufA16 GLN 20 H -0.31 0.22 -0.65 -0.55 8.47 7.17 2jufA16 GLN 20 HA -0.19 0.10 0.49 -0.75 4.36 4.01 2jufA16 GLN 20 HB2 -0.19 0.06 0.10 -0.04 2.15 2.07 2jufA16 GLN 20 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.83 2jufA16 GLN 20 HG2 -0.17 0.30 0.17 -0.04 2.40 2.66 2jufA16 GLN 20 HG3 -0.09 -0.09 0.03 -0.04 2.39 2.21 2jufA16 GLN 20 HE21 -0.16 0.20 0.05 -0.04 6.97 7.02 2jufA16 GLN 20 HE22 -0.16 -0.05 -0.04 -0.04 7.69 7.40 2jufA16 THR 21 H -0.37 0.28 0.01 -0.55 8.28 7.64 2jufA16 THR 21 HA -0.20 0.09 0.34 -0.75 4.39 3.87 2jufA16 THR 21 HB -0.37 -0.02 0.04 -0.04 4.32 3.93 2jufA16 THR 21 HG23 -0.65 0.04 -0.02 -0.04 1.22 0.55 2jufA16 LEU 22 H -0.31 0.39 -0.27 -0.55 8.37 7.63 2jufA16 LEU 22 HA -0.40 -0.11 0.33 -0.75 4.35 3.43 2jufA16 LEU 22 HB2 -0.37 0.16 0.01 -0.04 1.64 1.41 2jufA16 LEU 22 HB3 -1.73 -0.07 -0.16 -0.04 1.64 -0.36 2jufA16 LEU 22 HG -0.19 -0.01 -0.04 -0.04 1.64 1.36 2jufA16 LEU 22 HD13 0.27 -0.02 -0.20 -0.04 0.93 0.94 2jufA16 LEU 22 HD23 -0.19 -0.03 -0.12 -0.04 0.89 0.50 2jufA16 GLN 23 H -0.31 0.03 0.20 -0.55 8.47 7.85 2jufA16 GLN 23 HA -0.09 0.25 0.69 -0.75 4.36 4.45 2jufA16 GLN 23 HB2 -0.07 -0.13 0.06 -0.04 2.15 1.97 2jufA16 GLN 23 HB3 -0.03 0.05 -0.06 -0.04 2.02 1.94 2jufA16 GLN 23 HG2 -0.08 0.04 -0.10 -0.04 2.40 2.23 2jufA16 GLN 23 HG3 -0.13 0.28 -0.07 -0.04 2.39 2.43 2jufA16 GLN 23 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2jufA16 GLN 23 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.56 2jufA16 PRO 24 HA 0.36 0.07 0.17 -0.51 4.44 4.53 2jufA16 PRO 24 HB2 0.04 0.04 0.19 -0.04 2.28 2.51 2jufA16 PRO 24 HB3 0.12 0.06 0.04 -0.04 2.02 2.20 2jufA16 PRO 24 HG2 0.05 0.01 0.13 -0.04 2.03 2.19 2jufA16 PRO 24 HG3 0.08 0.02 0.09 -0.04 2.03 2.18 2jufA16 PRO 24 HD2 0.05 0.08 0.14 -0.04 3.68 3.90 2jufA16 PRO 24 HD3 0.15 0.17 0.14 -0.04 3.65 4.07 2jufA16 GLY 25 H 0.16 0.23 0.53 -0.55 8.43 8.81 2jufA16 GLY 25 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 2jufA16 GLY 25 HA3 0.00 0.12 0.79 -0.51 4.01 4.41 2jufA16 MET 26 H 0.07 0.33 0.31 -0.55 8.47 8.63 2jufA16 MET 26 HA -0.01 0.19 0.72 -0.75 4.52 4.66 2jufA16 MET 26 HB2 -0.03 -0.13 0.18 -0.04 2.15 2.13 2jufA16 MET 26 HB3 -0.04 0.07 0.13 -0.04 2.03 2.15 2jufA16 MET 26 HG2 -0.10 0.21 0.20 -0.04 2.63 2.89 2jufA16 MET 26 HG3 -0.02 -0.09 -0.25 -0.04 2.56 2.16 2jufA16 MET 26 HE3 -0.12 0.02 0.08 -0.04 2.10 2.04 2jufA16 ARG 27 H -0.01 0.07 0.24 -0.55 8.46 8.21 2jufA16 ARG 27 HA -0.03 0.24 0.59 -0.75 4.34 4.39 2jufA16 ARG 27 HB2 -0.01 0.08 0.08 -0.04 1.90 2.01 2jufA16 ARG 27 HB3 -0.00 -0.09 0.08 -0.04 1.80 1.75 2jufA16 ARG 27 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 2jufA16 ARG 27 HG3 0.01 -0.05 -0.17 -0.04 1.67 1.42 2jufA16 ARG 27 HD2 -0.01 0.23 0.20 -0.04 3.22 3.60 2jufA16 ARG 27 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 2jufA16 VAL 28 H -0.06 0.64 0.30 -0.55 8.24 8.57 2jufA16 VAL 28 HA 0.02 0.14 1.02 -0.75 4.13 4.55 2jufA16 VAL 28 HB 0.01 0.09 0.05 -0.04 2.12 2.22 2jufA16 VAL 28 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 2jufA16 VAL 28 HG23 -0.40 -0.03 -0.41 -0.04 0.95 0.07 2jufA16 ARG 29 H 0.13 0.53 0.32 -0.55 8.46 8.89 2jufA16 ARG 29 HA 0.25 0.11 0.85 -0.75 4.34 4.79 2jufA16 ARG 29 HB2 0.10 -0.03 -0.37 -0.04 1.90 1.55 2jufA16 ARG 29 HB3 0.13 -0.07 -0.11 -0.04 1.80 1.70 2jufA16 ARG 29 HG2 0.11 0.06 -0.06 -0.04 1.67 1.73 2jufA16 ARG 29 HG3 0.08 -0.01 -0.14 -0.04 1.67 1.56 2jufA16 ARG 29 HD2 0.11 -0.11 -0.48 -0.04 3.22 2.69 2jufA16 ARG 29 HD3 0.11 0.07 -0.06 -0.04 3.22 3.30 2jufA16 MET 30 H 0.26 0.72 0.30 -0.55 8.47 9.20 2jufA16 MET 30 HA 0.16 0.12 0.87 -0.75 4.52 4.91 2jufA16 MET 30 HB2 -0.66 -0.06 0.02 -0.04 2.15 1.41 2jufA16 MET 30 HB3 -0.16 0.05 0.29 -0.04 2.03 2.18 2jufA16 MET 30 HG2 -0.35 0.02 -0.27 -0.04 2.63 1.98 2jufA16 MET 30 HG3 -0.07 -0.13 -0.07 -0.04 2.56 2.25 2jufA16 MET 30 HE3 0.03 -0.00 0.06 -0.04 2.10 2.14 2jufA16 LEU 31 H 0.13 0.35 0.19 -0.55 8.37 8.49 2jufA16 LEU 31 HA 0.06 0.15 0.74 -0.75 4.35 4.54 2jufA16 LEU 31 HB2 0.05 0.01 0.11 -0.04 1.64 1.77 2jufA16 LEU 31 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.62 2jufA16 LEU 31 HG 0.16 0.11 -0.20 -0.04 1.64 1.66 2jufA16 LEU 31 HD13 0.11 0.00 -0.15 -0.04 0.93 0.85 2jufA16 LEU 31 HD23 0.12 -0.00 -0.20 -0.04 0.89 0.77 2jufA16 ASP 32 H 0.08 0.10 -0.18 -0.55 8.40 7.85 2jufA16 ASP 32 HA 0.07 0.20 0.81 -0.75 4.63 4.95 2jufA16 ASP 32 HB2 0.18 0.01 -0.11 -0.04 2.71 2.75 2jufA16 ASP 32 HB3 0.35 0.00 -0.06 -0.04 2.70 2.95 2jufA16 ASP 33 H 0.01 0.16 0.13 -0.55 8.40 8.16 2jufA16 ASP 33 HA 0.00 0.02 0.74 -0.75 4.63 4.64 2jufA16 ASP 33 HB2 -0.03 0.09 0.07 -0.04 2.71 2.80 2jufA16 ASP 33 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.74 2jufA16 TYR 34 H 0.02 0.47 0.29 -0.55 8.29 8.52 2jufA16 TYR 34 HA -0.04 0.17 0.85 -0.75 4.56 4.79 2jufA16 TYR 34 HB2 -0.26 0.07 -0.02 -0.04 3.06 2.81 2jufA16 TYR 34 HB3 -0.18 -0.20 0.09 -0.04 2.98 2.65 2jufA16 TYR 34 HD2 0.08 -0.02 -0.24 -0.04 7.15 6.93 2jufA16 TYR 34 HE2 0.12 0.09 0.04 -0.04 6.85 7.06 2jufA16 GLU 35 H 0.10 0.14 0.16 -0.55 8.60 8.45 2jufA16 GLU 35 HA -0.04 0.10 0.35 -0.75 4.29 3.95 2jufA16 GLU 35 HB2 -0.16 -0.07 0.13 -0.04 2.09 1.94 2jufA16 GLU 35 HB3 0.00 0.06 0.05 -0.04 1.99 2.07 2jufA16 GLU 35 HG2 0.20 -0.05 0.15 -0.04 2.34 2.60 2jufA16 GLU 35 HG3 0.29 0.03 0.07 -0.04 2.34 2.69 2jufA16 GLU 36 H -0.30 -0.06 -0.08 -0.55 8.60 7.62 2jufA16 GLU 36 HA -0.14 0.25 0.75 -0.75 4.29 4.40 2jufA16 GLU 36 HB2 -0.18 0.04 0.08 -0.04 2.09 1.98 2jufA16 GLU 36 HB3 -0.19 0.06 -0.09 -0.04 1.99 1.74 2jufA16 GLU 36 HG2 -0.88 -0.10 -0.04 -0.04 2.34 1.29 2jufA16 GLU 36 HG3 -0.55 -0.02 -0.17 -0.04 2.34 1.57 2jufA16 ILE 37 H -0.21 -0.05 -0.20 -0.55 8.25 7.24 2jufA16 ILE 37 HA -0.27 0.17 0.79 -0.75 4.18 4.11 2jufA16 ILE 37 HB -0.63 -0.03 -0.04 -0.04 1.89 1.15 2jufA16 ILE 37 HG12 -1.92 0.03 -0.09 -0.04 1.49 -0.53 2jufA16 ILE 37 HG13 -0.53 0.08 -0.27 -0.04 1.21 0.45 2jufA16 ILE 37 HG23 -1.05 0.05 -0.02 -0.04 0.93 -0.13 2jufA16 ILE 37 HD13 -0.50 -0.05 -0.11 -0.04 0.88 0.17 2jufA16 SER 38 H -0.18 0.13 0.13 -0.55 8.46 7.99 2jufA16 SER 38 HA -0.07 0.12 0.91 -0.75 4.49 4.69 2jufA16 SER 38 HB2 -0.06 -0.02 -0.03 -0.04 3.95 3.80 2jufA16 SER 38 HB3 -0.04 0.07 0.05 -0.04 3.93 3.96 2jufA16 ALA 39 H -0.03 0.09 0.03 -0.55 8.40 7.95 2jufA16 ALA 39 HA -0.02 0.15 0.48 -0.75 4.34 4.20 2jufA16 ALA 39 HB3 0.01 -0.01 -0.19 -0.04 1.41 1.18 2jufA16 GLY 40 H 0.01 0.54 0.34 -0.55 8.43 8.78 2jufA16 GLY 40 HA2 0.03 -0.00 0.37 -0.51 4.01 3.90 2jufA16 GLY 40 HA3 0.01 0.14 0.69 -0.51 4.01 4.34 2jufA16 ASP 41 H -0.02 0.39 0.04 -0.55 8.40 8.26 2jufA16 ASP 41 HA 0.07 0.12 0.69 -0.75 4.63 4.76 2jufA16 ASP 41 HB2 -0.15 0.10 0.20 -0.04 2.71 2.83 2jufA16 ASP 41 HB3 0.07 -0.09 0.15 -0.04 2.70 2.80 2jufA16 GLU 42 H 0.23 0.16 0.28 -0.55 8.60 8.73 2jufA16 GLU 42 HA 0.39 0.05 0.89 -0.75 4.29 4.87 2jufA16 GLU 42 HB2 0.11 -0.04 0.11 -0.04 2.09 2.23 2jufA16 GLU 42 HB3 0.09 0.19 0.20 -0.04 1.99 2.43 2jufA16 GLU 42 HG2 0.13 -0.04 -0.04 -0.04 2.34 2.35 2jufA16 GLU 42 HG3 0.11 0.06 -0.35 -0.04 2.34 2.13 2jufA16 GLY 43 H -0.05 0.51 0.11 -0.55 8.43 8.44 2jufA16 GLY 43 HA2 -0.17 0.17 0.89 -0.51 4.01 4.39 2jufA16 GLY 43 HA3 -0.93 -0.04 0.10 -0.51 4.01 2.64 2jufA16 GLU 44 H -0.33 0.35 0.19 -0.55 8.60 8.27 2jufA16 GLU 44 HA -0.09 0.23 0.90 -0.75 4.29 4.57 2jufA16 GLU 44 HB2 -0.06 0.01 -0.09 -0.04 2.09 1.91 2jufA16 GLU 44 HB3 -0.08 -0.08 0.04 -0.04 1.99 1.84 2jufA16 GLU 44 HG2 -0.05 0.09 -0.20 -0.04 2.34 2.13 2jufA16 GLU 44 HG3 -0.03 0.18 -0.20 -0.04 2.34 2.25 2jufA16 PHE 45 H 0.05 0.58 0.20 -0.55 8.34 8.62 2jufA16 PHE 45 HA -0.17 0.04 0.60 -0.75 4.62 4.33 2jufA16 PHE 45 HB2 -0.09 -0.03 -0.01 -0.04 3.15 2.98 2jufA16 PHE 45 HB3 -0.07 0.04 0.17 -0.04 3.06 3.16 2jufA16 PHE 45 HD2 -0.04 -0.06 -0.54 -0.04 7.28 6.60 2jufA16 PHE 45 HE2 0.08 0.01 -0.27 -0.04 7.38 7.15 2jufA16 PHE 45 HZ 0.15 -0.01 -0.28 -0.04 7.32 7.14 2jufA16 ARG 46 H -0.62 0.27 0.31 -0.55 8.46 7.87 2jufA16 ARG 46 HA -0.18 0.16 0.72 -0.75 4.34 4.29 2jufA16 ARG 46 HB2 -0.29 0.04 0.06 -0.04 1.90 1.67 2jufA16 ARG 46 HB3 -0.18 0.01 -0.00 -0.04 1.80 1.58 2jufA16 ARG 46 HG2 -0.23 0.03 0.12 -0.04 1.67 1.55 2jufA16 ARG 46 HG3 -0.12 -0.06 -0.08 -0.04 1.67 1.37 2jufA16 ARG 46 HD2 -0.14 0.10 -0.40 -0.04 3.22 2.74 2jufA16 ARG 46 HD3 -0.09 -0.05 -0.07 -0.04 3.22 2.97 2jufA16 GLN 47 H -0.71 0.33 0.28 -0.55 8.47 7.83 2jufA16 GLN 47 HA -0.28 0.13 0.51 -0.75 4.36 3.97 2jufA16 GLN 47 HB2 -0.09 0.00 0.13 -0.04 2.15 2.15 2jufA16 GLN 47 HB3 -0.15 0.13 -0.16 -0.04 2.02 1.79 2jufA16 GLN 47 HG2 -0.17 -0.00 -0.29 -0.04 2.40 1.90 2jufA16 GLN 47 HG3 -0.11 0.02 -0.09 -0.04 2.39 2.17 2jufA16 GLN 47 HE21 -0.17 -0.03 -0.12 -0.04 6.97 6.60 2jufA16 GLN 47 HE22 -0.13 0.06 -0.12 -0.04 7.69 7.46 2jufA16 SER 48 H -0.01 0.23 0.19 -0.55 8.46 8.33 2jufA16 SER 48 HA 0.04 0.08 0.87 -0.75 4.49 4.73 2jufA16 SER 48 HB2 0.66 0.09 -0.01 -0.04 3.95 4.65 2jufA16 SER 48 HB3 0.77 0.04 -0.18 -0.04 3.93 4.53 2jufA16 ASN 49 H 0.32 0.25 0.18 -0.55 8.53 8.73 2jufA16 ASN 49 HA 0.14 0.14 0.92 -0.75 4.76 5.21 2jufA16 ASN 49 HB2 0.22 0.42 0.18 -0.04 2.88 3.67 2jufA16 ASN 49 HB3 0.16 -0.25 0.15 -0.04 2.79 2.81 2jufA16 ASN 49 HD21 0.10 0.01 -0.02 -0.04 7.03 7.08 2jufA16 ASN 49 HD22 0.09 -0.06 0.07 -0.04 7.74 7.81 2jufA16 ASN 50 H 0.12 0.18 0.14 -0.55 8.53 8.42 2jufA16 ASN 50 HA 0.09 0.18 0.35 -0.75 4.76 4.62 2jufA16 ASN 50 HB2 0.06 -0.02 0.06 -0.04 2.88 2.94 2jufA16 ASN 50 HB3 0.04 0.05 0.11 -0.04 2.79 2.94 2jufA16 ASN 50 HD21 0.05 -0.01 0.03 -0.04 7.03 7.05 2jufA16 ASN 50 HD22 0.05 0.04 0.00 -0.04 7.74 7.79 2jufA16 GLY 51 H 0.14 -0.18 -0.25 -0.55 8.43 7.59 2jufA16 GLY 51 HA2 0.08 0.19 0.66 -0.51 4.01 4.43 2jufA16 GLY 51 HA3 0.08 0.01 0.24 -0.51 4.01 3.83 2jufA16 ILE 52 H 0.18 -0.17 -0.07 -0.55 8.25 7.63 2jufA16 ILE 52 HA 0.14 0.19 0.61 -0.75 4.18 4.37 2jufA16 ILE 52 HB 0.14 0.04 0.10 -0.04 1.89 2.13 2jufA16 ILE 52 HG12 0.10 -0.18 0.05 -0.04 1.49 1.42 2jufA16 ILE 52 HG13 0.08 0.05 0.02 -0.04 1.21 1.32 2jufA16 ILE 52 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 2jufA16 ILE 52 HD13 0.06 0.02 -0.13 -0.04 0.88 0.79 2jufA16 PRO 53 HA 0.73 0.05 0.26 -0.51 4.44 4.97 2jufA16 PRO 53 HB2 0.42 -0.07 -0.01 -0.04 2.28 2.57 2jufA16 PRO 53 HB3 0.46 0.00 0.08 -0.04 2.02 2.52 2jufA16 PRO 53 HG2 0.12 0.03 0.06 -0.04 2.03 2.20 2jufA16 PRO 53 HG3 0.15 0.03 0.07 -0.04 2.03 2.24 2jufA16 PRO 53 HD2 0.13 0.06 0.23 -0.04 3.68 4.06 2jufA16 PRO 53 HD3 0.18 0.26 0.22 -0.04 3.65 4.27 2jufA16 PRO 54 HA -0.02 0.21 0.44 -0.51 4.44 4.57 2jufA16 PRO 54 HB2 0.25 -0.02 -0.07 -0.04 2.28 2.39 2jufA16 PRO 54 HB3 0.12 -0.00 -0.12 -0.04 2.02 1.98 2jufA16 PRO 54 HG2 0.11 0.03 0.01 -0.04 2.03 2.14 2jufA16 PRO 54 HG3 0.03 0.04 -0.02 -0.04 2.03 2.04 2jufA16 PRO 54 HD2 0.11 -0.01 -0.20 -0.04 3.68 3.55 2jufA16 PRO 54 HD3 0.08 0.08 -0.01 -0.04 3.65 3.77 2jufA16 VAL 55 H -0.50 0.55 0.36 -0.55 8.24 8.10 2jufA16 VAL 55 HA -0.26 0.05 0.82 -0.75 4.13 3.99 2jufA16 VAL 55 HB -1.58 0.01 0.11 -0.04 2.12 0.62 2jufA16 VAL 55 HG13 -0.66 0.01 -0.05 -0.04 0.97 0.23 2jufA16 VAL 55 HG23 -0.11 0.01 0.01 -0.04 0.95 0.81 2jufA16 GLN 56 H -0.27 0.22 0.14 -0.55 8.47 8.01 2jufA16 GLN 56 HA -0.35 0.30 0.51 -0.75 4.36 4.07 2jufA16 GLN 56 HB2 -0.33 0.01 0.01 -0.04 2.15 1.79 2jufA16 GLN 56 HB3 -0.45 -0.03 -0.21 -0.04 2.02 1.29 2jufA16 GLN 56 HG2 -0.55 0.02 -0.15 -0.04 2.40 1.68 2jufA16 GLN 56 HG3 -1.23 -0.02 -0.33 -0.04 2.39 0.76 2jufA16 GLN 56 HE21 0.02 0.03 -0.10 -0.04 6.97 6.88 2jufA16 GLN 56 HE22 -0.10 -0.00 -0.12 -0.04 7.69 7.43 2jufA16 VAL 57 H -0.25 0.48 0.27 -0.55 8.24 8.19 2jufA16 VAL 57 HA -0.36 0.13 0.84 -0.75 4.13 3.98 2jufA16 VAL 57 HB -1.08 -0.07 -0.25 -0.04 2.12 0.69 2jufA16 VAL 57 HG13 -0.21 0.03 -0.35 -0.04 0.97 0.39 2jufA16 VAL 57 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.77 2jufA16 PHE 58 H -0.23 0.57 0.22 -0.55 8.34 8.35 2jufA16 PHE 58 HA -0.22 0.06 0.35 -0.75 4.62 4.06 2jufA16 PHE 58 HB2 -0.19 0.02 0.00 -0.04 3.15 2.94 2jufA16 PHE 58 HB3 -0.20 0.00 0.13 -0.04 3.06 2.94 2jufA16 PHE 58 HD2 -0.09 -0.07 -0.22 -0.04 7.28 6.86 2jufA16 PHE 58 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.20 2jufA16 PHE 58 HZ -0.02 0.09 -0.14 -0.04 7.32 7.22 2jufA16 TRP 59 H -0.29 0.62 0.28 -0.55 7.97 8.04 2jufA16 TRP 59 HA -0.10 0.16 0.79 -0.75 4.62 4.71 2jufA16 TRP 59 HB2 -0.21 0.06 0.21 -0.04 3.23 3.25 2jufA16 TRP 59 HB3 -0.13 -0.09 0.06 -0.04 3.23 3.03 2jufA16 TRP 59 HD1 -0.10 0.02 0.15 -0.04 7.22 7.24 2jufA16 TRP 59 HE1 -0.13 0.09 -0.08 -0.04 10.20 10.05 2jufA16 TRP 59 HE3 -0.05 0.07 -0.40 -0.04 7.59 7.16 2jufA16 TRP 59 HZ2 -0.16 0.04 -0.16 -0.04 7.44 7.12 2jufA16 TRP 59 HZ3 -0.02 0.04 -0.32 -0.04 7.13 6.78 2jufA16 TRP 59 HH2 -0.05 0.04 -0.42 -0.04 7.19 6.72 2jufA16 GLN 60 H 0.09 0.41 0.27 -0.55 8.47 8.70 2jufA16 GLN 60 HA 0.02 0.10 0.46 -0.75 4.36 4.18 2jufA16 GLN 60 HB2 0.08 0.05 0.08 -0.04 2.15 2.31 2jufA16 GLN 60 HB3 0.13 0.04 0.12 -0.04 2.02 2.27 2jufA16 GLN 60 HG2 0.12 0.27 0.26 -0.04 2.40 3.01 2jufA16 GLN 60 HG3 0.09 -0.04 -0.01 -0.04 2.39 2.39 2jufA16 GLN 60 HE21 0.05 -0.00 -0.04 -0.04 6.97 6.94 2jufA16 GLN 60 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 2jufA16 SER 61 H 0.12 0.04 -0.20 -0.55 8.46 7.88 2jufA16 SER 61 HA 0.02 0.11 0.38 -0.75 4.49 4.24 2jufA16 SER 61 HB2 0.04 -0.05 0.16 -0.04 3.95 4.05 2jufA16 SER 61 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.93 2jufA16 THR 62 H -0.01 0.02 -0.19 -0.55 8.28 7.55 2jufA16 THR 62 HA -0.05 0.22 0.73 -0.75 4.39 4.53 2jufA16 THR 62 HB -0.12 0.19 -0.01 -0.04 4.32 4.34 2jufA16 THR 62 HG23 -0.05 -0.08 -0.04 -0.04 1.22 1.01 2jufA16 GLY 63 H -0.13 0.10 -0.20 -0.55 8.43 7.65 2jufA16 GLY 63 HA2 -0.16 -0.00 0.29 -0.51 4.01 3.62 2jufA16 GLY 63 HA3 -0.05 0.09 0.40 -0.51 4.01 3.94 2jufA16 ARG 64 H -0.37 0.23 -0.05 -0.55 8.46 7.71 2jufA16 ARG 64 HA -0.25 0.12 0.67 -0.75 4.34 4.12 2jufA16 ARG 64 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 2jufA16 ARG 64 HB3 -0.03 0.15 -0.27 -0.04 1.80 1.60 2jufA16 ARG 64 HG2 -0.06 -0.00 -0.32 -0.04 1.67 1.24 2jufA16 ARG 64 HG3 0.03 -0.06 -0.34 -0.04 1.67 1.25 2jufA16 ARG 64 HD2 0.02 0.09 -0.10 -0.04 3.22 3.19 2jufA16 ARG 64 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.07 2jufA16 THR 65 H -0.06 0.20 0.09 -0.55 8.28 7.96 2jufA16 THR 65 HA -0.16 0.19 0.47 -0.75 4.39 4.15 2jufA16 THR 65 HB -0.20 0.03 0.03 -0.04 4.32 4.14 2jufA16 THR 65 HG23 -0.23 -0.03 -0.35 -0.04 1.22 0.57 2jufA16 TYR 66 H 0.06 0.54 0.35 -0.55 8.29 8.69 2jufA16 TYR 66 HA -0.52 0.19 0.85 -0.75 4.56 4.32 2jufA16 TYR 66 HB2 0.10 0.03 -0.19 -0.04 3.06 2.96 2jufA16 TYR 66 HB3 0.17 -0.00 -0.07 -0.04 2.98 3.03 2jufA16 TYR 66 HD2 0.18 0.08 -0.10 -0.04 7.15 7.27 2jufA16 TYR 66 HE2 0.33 0.01 0.03 -0.04 6.85 7.19 2jufA16 TRP 67 H -0.34 0.13 0.10 -0.55 7.97 7.31 2jufA16 TRP 67 HA -0.11 0.17 0.18 -0.75 4.62 4.10 2jufA16 TRP 67 HB2 -0.34 -0.03 0.12 -0.04 3.23 2.94 2jufA16 TRP 67 HB3 -0.13 0.03 -0.07 -0.04 3.23 3.01 2jufA16 TRP 67 HD1 -0.10 0.11 -0.13 -0.04 7.22 7.07 2jufA16 TRP 67 HE1 -0.07 0.01 -0.07 -0.04 10.20 10.03 2jufA16 TRP 67 HE3 -1.37 -0.08 0.11 -0.04 7.59 6.21 2jufA16 TRP 67 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.33 2jufA16 TRP 67 HZ3 -0.06 0.00 0.02 -0.04 7.13 7.06 2jufA16 TRP 67 HH2 -0.01 0.02 0.00 -0.04 7.19 7.15 2jufA16 VAL 68 H 0.01 0.76 0.32 -0.55 8.24 8.79 2jufA16 VAL 68 HA 0.23 0.10 0.76 -0.75 4.13 4.46 2jufA16 VAL 68 HB -0.17 -0.03 0.01 -0.04 2.12 1.89 2jufA16 VAL 68 HG13 -0.14 0.02 -0.26 -0.04 0.97 0.55 2jufA16 VAL 68 HG23 0.08 0.06 -0.19 -0.04 0.95 0.86 2jufA16 HIS 69 H 0.39 0.12 0.08 -0.55 8.41 8.46 2jufA16 HIS 69 HA -0.07 0.29 0.53 -0.75 4.63 4.62 2jufA16 HIS 69 HB2 0.16 0.07 -0.00 -0.04 3.26 3.45 2jufA16 HIS 69 HB3 0.22 -0.02 0.01 -0.04 3.20 3.37 2jufA16 HIS 69 HD2 0.18 0.13 0.00 -0.04 6.97 7.24 2jufA16 HIS 69 HE1 0.17 0.05 0.00 -0.04 7.75 7.93 2jufA16 TRP 70 H -0.31 0.30 0.22 -0.55 7.97 7.63 2jufA16 TRP 70 HA -0.05 0.14 0.39 -0.75 4.62 4.34 2jufA16 TRP 70 HB2 -0.22 -0.17 0.19 -0.04 3.23 2.99 2jufA16 TRP 70 HB3 -0.12 0.17 0.18 -0.04 3.23 3.43 2jufA16 TRP 70 HD1 0.07 -0.13 0.11 -0.04 7.22 7.23 2jufA16 TRP 70 HE1 0.09 0.02 -0.08 -0.04 10.20 10.19 2jufA16 TRP 70 HE3 -0.04 -0.06 -0.09 -0.04 7.59 7.37 2jufA16 TRP 70 HZ2 0.08 0.23 0.07 -0.04 7.44 7.78 2jufA16 TRP 70 HZ3 0.09 0.04 -0.09 -0.04 7.13 7.12 2jufA16 TRP 70 HH2 0.17 -0.05 0.01 -0.04 7.19 7.27 2jufA16 HIS 71 H -0.47 0.11 -0.04 -0.55 8.41 7.46 2jufA16 HIS 71 HA 0.20 0.08 0.23 -0.75 4.63 4.38 2jufA16 HIS 71 HB2 0.10 -0.09 0.14 -0.04 3.26 3.37 2jufA16 HIS 71 HB3 0.22 0.06 0.02 -0.04 3.20 3.45 2jufA16 HIS 71 HD2 0.27 -0.32 0.12 -0.04 6.97 6.99 2jufA16 HIS 71 HE1 0.10 0.05 0.02 -0.04 7.75 7.88 2jufA16 MET 72 H 0.15 0.23 -0.96 -0.55 8.47 7.34 2jufA16 MET 72 HA 0.23 0.18 0.69 -0.75 4.52 4.87 2jufA16 MET 72 HB2 0.36 -0.02 -0.00 -0.04 2.15 2.45 2jufA16 MET 72 HB3 0.33 -0.04 0.10 -0.04 2.03 2.37 2jufA16 MET 72 HG2 0.27 0.06 -0.09 -0.04 2.63 2.83 2jufA16 MET 72 HG3 0.45 -0.07 -0.50 -0.04 2.56 2.40 2jufA16 MET 72 HE3 0.18 0.00 -0.01 -0.04 2.10 2.23 2jufA16 LEU 73 H 0.16 0.38 -0.13 -0.55 8.37 8.24 2jufA16 LEU 73 HA 0.19 0.11 0.95 -0.75 4.35 4.86 2jufA16 LEU 73 HB2 0.10 0.05 -0.13 -0.04 1.64 1.62 2jufA16 LEU 73 HB3 0.09 0.05 0.11 -0.04 1.64 1.85 2jufA16 LEU 73 HG 0.09 0.02 -0.24 -0.04 1.64 1.47 2jufA16 LEU 73 HD13 0.24 0.02 -0.06 -0.04 0.93 1.08 2jufA16 LEU 73 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 2jufA16 GLU 74 H 0.18 0.55 0.29 -0.55 8.60 9.08 2jufA16 GLU 74 HA 0.23 0.14 0.77 -0.75 4.29 4.68 2jufA16 GLU 74 HB2 0.19 -0.00 -0.08 -0.04 2.09 2.16 2jufA16 GLU 74 HB3 0.15 -0.02 -0.02 -0.04 1.99 2.05 2jufA16 GLU 74 HG2 0.10 0.01 -0.12 -0.04 2.34 2.29 2jufA16 GLU 74 HG3 0.11 0.02 -0.30 -0.04 2.34 2.14 2jufA16 ILE 75 H 0.11 0.21 0.15 -0.55 8.25 8.17 2jufA16 ILE 75 HA 0.04 0.14 1.07 -0.75 4.18 4.67 2jufA16 ILE 75 HB -0.02 -0.04 0.06 -0.04 1.89 1.85 2jufA16 ILE 75 HG12 0.04 -0.02 0.10 -0.04 1.49 1.57 2jufA16 ILE 75 HG13 0.04 0.02 0.05 -0.04 1.21 1.29 2jufA16 ILE 75 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 2jufA16 ILE 75 HD13 -0.11 0.01 -0.06 -0.04 0.88 0.68 2jufA16 LEU 76 H 0.03 0.38 0.14 -0.55 8.37 8.38 2jufA16 LEU 76 HA 0.04 0.18 0.72 -0.75 4.35 4.53 2jufA16 LEU 76 HB2 0.04 0.01 -0.07 -0.04 1.64 1.58 2jufA16 LEU 76 HB3 0.03 0.03 0.11 -0.04 1.64 1.77 2jufA16 LEU 76 HG 0.04 0.01 -0.07 -0.04 1.64 1.59 2jufA16 LEU 76 HD13 0.04 0.03 0.02 -0.04 0.93 0.98 2jufA16 LEU 76 HD23 0.07 -0.02 -0.42 -0.04 0.89 0.48 2jufA16 GLY 77 H 0.01 0.22 0.10 -0.55 8.43 8.21 2jufA16 GLY 77 HA2 -0.00 0.13 0.40 -0.51 4.01 4.03 2jufA16 GLY 77 HA3 -0.01 -0.16 0.33 -0.51 4.01 3.66