============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 13 1.000 -9.926 4.295 -15.599 -99.200 -91.000 PHE 32 1.000 -2.363 12.666 -17.931 -99.200 -91.000 HIS 43 0.900 -5.358 17.447 -4.081 -99.200 -91.000 TYR 44 0.840 -4.773 11.490 -3.898 -99.200 -91.000 HIS 46 0.900 0.424 17.742 4.280 -99.200 -91.000 HIS 47 0.900 -6.015 16.306 2.842 -99.200 -91.000 TRP 48 1.040 -2.137 7.049 1.696 -99.200 -91.000 TRP6 48 1.020 -3.351 6.701 -0.313 -99.200 -91.000 PHE 49 1.000 -5.740 10.852 7.288 -99.200 -91.000 TYR 59 0.840 -7.762 16.515 -0.267 -99.200 -91.000 HIS 66 0.900 -21.011 21.607 -14.257 -99.200 -91.000 HIS 87 0.900 -14.861 18.771 -19.986 -99.200 -91.000 TRP 97 1.040 -15.076 7.063 -5.244 -99.200 -91.000 TRP6 97 1.020 -16.547 5.970 -6.737 -99.200 -91.000 TYR 101 0.840 -3.774 -1.051 2.475 -99.200 -91.000 TYR 105 0.840 -13.247 2.274 -13.931 -99.200 -91.000 TYR 117 0.840 -3.327 -1.400 -5.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djuB1 THR 7 HA 0.16 -0.02 0.14 -0.75 4.39 3.92 3djuB1 THR 7 HB 0.21 -0.01 0.09 -0.04 4.32 4.57 3djuB1 THR 7 HG23 0.13 -0.01 0.03 -0.04 1.22 1.33 3djuB1 ASP 8 H 0.06 0.16 0.09 -0.55 8.40 8.16 3djuB1 ASP 8 HA -0.01 0.11 0.28 -0.75 4.63 4.26 3djuB1 ASP 8 HB2 -0.07 0.01 0.14 -0.04 2.71 2.76 3djuB1 ASP 8 HB3 -0.00 0.08 0.14 -0.04 2.70 2.88 3djuB1 MET 9 H -0.33 0.14 0.14 -0.55 8.47 7.87 3djuB1 MET 9 HA -0.38 0.26 0.53 -0.75 4.52 4.17 3djuB1 MET 9 HB2 -1.00 -0.01 0.03 -0.04 2.15 1.12 3djuB1 MET 9 HB3 -3.09 0.09 -0.00 -0.04 2.03 -1.01 3djuB1 MET 9 HG2 -0.87 0.00 0.04 -0.04 2.63 1.76 3djuB1 MET 9 HG3 -0.52 -0.06 0.05 -0.04 2.56 1.99 3djuB1 MET 9 HE3 -0.23 0.04 -0.01 -0.04 2.10 1.85 3djuB1 LEU 10 H -0.16 0.07 -0.21 -0.55 8.37 7.51 3djuB1 LEU 10 HA -0.17 0.06 0.27 -0.75 4.35 3.76 3djuB1 LEU 10 HB2 -0.10 -0.02 0.07 -0.04 1.64 1.55 3djuB1 LEU 10 HB3 -0.07 0.07 -0.01 -0.04 1.64 1.59 3djuB1 LEU 10 HG -0.09 0.02 -0.01 -0.04 1.64 1.51 3djuB1 LEU 10 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 3djuB1 LEU 10 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 3djuB1 PRO 11 HA -0.08 0.06 0.23 -0.51 4.44 4.14 3djuB1 PRO 11 HB2 -0.09 0.04 -0.04 -0.04 2.28 2.15 3djuB1 PRO 11 HB3 0.08 0.05 -0.01 -0.04 2.02 2.11 3djuB1 PRO 11 HG2 0.09 0.12 -0.03 -0.04 2.03 2.16 3djuB1 PRO 11 HG3 0.03 0.02 -0.01 -0.04 2.03 2.03 3djuB1 PRO 11 HD2 -0.03 0.29 -0.20 -0.04 3.68 3.70 3djuB1 PRO 11 HD3 -0.04 -0.04 -0.06 -0.04 3.65 3.46 3djuB1 GLU 12 H -0.17 0.20 -0.26 -0.55 8.60 7.82 3djuB1 GLU 12 HA -0.48 0.02 0.36 -0.75 4.29 3.43 3djuB1 GLU 12 HB2 0.21 0.10 -0.04 -0.04 2.09 2.32 3djuB1 GLU 12 HB3 0.20 0.06 -0.15 -0.04 1.99 2.06 3djuB1 GLU 12 HG2 0.20 0.25 -0.06 -0.04 2.34 2.69 3djuB1 GLU 12 HG3 -0.30 -0.06 -0.14 -0.04 2.34 1.80 3djuB1 ILE 13 H -0.12 0.48 -0.18 -0.55 8.25 7.88 3djuB1 ILE 13 HA 0.01 0.03 0.35 -0.75 4.18 3.82 3djuB1 ILE 13 HB -0.17 0.05 0.11 -0.04 1.89 1.84 3djuB1 ILE 13 HG12 -0.09 -0.00 -0.06 -0.04 1.49 1.29 3djuB1 ILE 13 HG13 -0.10 0.03 -0.02 -0.04 1.21 1.08 3djuB1 ILE 13 HG23 -0.17 0.00 -0.13 -0.04 0.93 0.59 3djuB1 ILE 13 HD13 -0.30 -0.01 -0.21 -0.04 0.88 0.32 3djuB1 ALA 14 H -0.10 0.79 0.02 -0.55 8.40 8.56 3djuB1 ALA 14 HA -0.05 -0.03 0.42 -0.75 4.34 3.93 3djuB1 ALA 14 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 3djuB1 ALA 15 H -0.10 0.56 -0.29 -0.55 8.40 8.03 3djuB1 ALA 15 HA 0.06 0.02 0.54 -0.75 4.34 4.20 3djuB1 ALA 15 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3djuB1 ALA 16 H 0.03 0.63 -0.01 -0.55 8.40 8.51 3djuB1 ALA 16 HA 0.14 -0.01 0.37 -0.75 4.34 4.08 3djuB1 ALA 16 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 3djuB1 VAL 17 H 0.01 0.73 -0.06 -0.55 8.24 8.37 3djuB1 VAL 17 HA 0.02 -0.02 0.34 -0.75 4.13 3.71 3djuB1 VAL 17 HB -0.04 0.06 0.09 -0.04 2.12 2.19 3djuB1 VAL 17 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 3djuB1 VAL 17 HG23 -0.12 0.03 -0.11 -0.04 0.95 0.71 3djuB1 GLY 18 H 0.05 0.59 -0.30 -0.55 8.43 8.23 3djuB1 GLY 18 HA2 0.05 -0.06 0.44 -0.51 4.01 3.94 3djuB1 GLY 18 HA3 0.07 0.09 0.33 -0.51 4.01 3.99 3djuB1 PHE 19 H 0.20 0.63 -0.16 -0.55 8.34 8.46 3djuB1 PHE 19 HA -0.04 0.01 0.50 -0.75 4.62 4.34 3djuB1 PHE 19 HB2 -0.03 -0.01 0.07 -0.04 3.15 3.14 3djuB1 PHE 19 HB3 -0.04 0.23 0.18 -0.04 3.06 3.39 3djuB1 PHE 19 HD2 -0.15 0.01 -0.04 -0.04 7.28 7.07 3djuB1 PHE 19 HE2 -0.37 -0.01 -0.09 -0.04 7.38 6.88 3djuB1 PHE 19 HZ -0.73 -0.00 -0.09 -0.04 7.32 6.45 3djuB1 LEU 20 H 0.03 0.50 -0.07 -0.55 8.37 8.28 3djuB1 LEU 20 HA -0.41 0.06 0.46 -0.75 4.35 3.71 3djuB1 LEU 20 HB2 0.13 0.08 0.09 -0.04 1.64 1.89 3djuB1 LEU 20 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.58 3djuB1 LEU 20 HG 0.05 0.08 -0.00 -0.04 1.64 1.73 3djuB1 LEU 20 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3djuB1 LEU 20 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.67 3djuB1 SER 21 H 0.06 0.68 -0.10 -0.55 8.46 8.55 3djuB1 SER 21 HA -0.07 -0.01 0.42 -0.75 4.49 4.07 3djuB1 SER 21 HB2 0.03 0.07 0.11 -0.04 3.95 4.12 3djuB1 SER 21 HB3 0.04 -0.08 0.01 -0.04 3.93 3.86 3djuB1 SER 22 H -0.05 0.67 -0.14 -0.55 8.46 8.39 3djuB1 SER 22 HA -0.05 -0.04 0.37 -0.75 4.49 4.01 3djuB1 SER 22 HB2 -0.02 -0.07 0.05 -0.04 3.95 3.87 3djuB1 SER 22 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 3djuB1 LEU 23 H -0.26 0.41 -0.37 -0.55 8.37 7.60 3djuB1 LEU 23 HA -0.16 0.02 0.50 -0.75 4.35 3.96 3djuB1 LEU 23 HB2 -0.32 0.13 0.11 -0.04 1.64 1.53 3djuB1 LEU 23 HB3 -0.22 0.06 0.03 -0.04 1.64 1.46 3djuB1 LEU 23 HG -0.63 0.11 0.07 -0.04 1.64 1.15 3djuB1 LEU 23 HD13 -0.80 -0.03 -0.02 -0.04 0.93 0.04 3djuB1 LEU 23 HD23 -0.19 -0.01 0.03 -0.04 0.89 0.68 3djuB1 LEU 24 H -0.20 0.42 -0.13 -0.55 8.37 7.91 3djuB1 LEU 24 HA -0.17 0.05 0.45 -0.75 4.35 3.91 3djuB1 LEU 24 HB2 -0.27 0.15 0.21 -0.04 1.64 1.69 3djuB1 LEU 24 HB3 -0.23 -0.09 -0.07 -0.04 1.64 1.20 3djuB1 LEU 24 HG -0.40 -0.07 -0.06 -0.04 1.64 1.07 3djuB1 LEU 24 HD13 -0.25 -0.00 -0.11 -0.04 0.93 0.52 3djuB1 LEU 24 HD23 -0.87 0.04 -0.09 -0.04 0.89 -0.07 3djuB1 ARG 25 H -0.11 0.60 -0.11 -0.55 8.46 8.28 3djuB1 ARG 25 HA -0.07 -0.02 0.33 -0.75 4.34 3.82 3djuB1 ARG 25 HB2 -0.05 -0.08 0.02 -0.04 1.90 1.75 3djuB1 ARG 25 HB3 -0.05 0.11 0.14 -0.04 1.80 1.95 3djuB1 ARG 25 HG2 -0.03 0.07 -0.28 -0.04 1.67 1.38 3djuB1 ARG 25 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.55 3djuB1 ARG 25 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.16 3djuB1 ARG 25 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.10 3djuB1 THR 26 H -0.08 0.46 -0.17 -0.55 8.28 7.94 3djuB1 THR 26 HA -0.03 0.00 0.41 -0.75 4.39 4.01 3djuB1 THR 26 HB -0.07 0.08 0.24 -0.04 4.32 4.53 3djuB1 THR 26 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 3djuB1 ARG 27 H -0.08 0.52 -0.02 -0.55 8.46 8.33 3djuB1 ARG 27 HA -0.04 0.04 0.46 -0.75 4.34 4.05 3djuB1 ARG 27 HB2 -0.08 0.14 0.15 -0.04 1.90 2.08 3djuB1 ARG 27 HB3 -0.05 -0.06 0.17 -0.04 1.80 1.82 3djuB1 ARG 27 HG2 -0.04 -0.10 -0.02 -0.04 1.67 1.46 3djuB1 ARG 27 HG3 -0.07 -0.01 0.13 -0.04 1.67 1.68 3djuB1 ARG 27 HD2 -0.07 0.49 0.14 -0.04 3.22 3.74 3djuB1 ARG 27 HD3 -0.03 -0.07 0.03 -0.04 3.22 3.10 3djuB1 GLY 28 H -0.07 0.21 -0.43 -0.55 8.43 7.60 3djuB1 GLY 28 HA2 -0.06 0.11 0.70 -0.51 4.01 4.26 3djuB1 GLY 28 HA3 -0.08 -0.01 0.30 -0.51 4.01 3.71 3djuB1 CYS 29 H -0.05 0.12 -0.02 -0.55 8.50 8.00 3djuB1 CYS 29 HA -0.04 0.22 0.66 -0.75 4.58 4.67 3djuB1 CYS 29 HB2 -0.03 0.04 -0.05 -0.04 2.97 2.88 3djuB1 CYS 29 HB3 -0.03 -0.05 0.22 -0.04 2.97 3.07 3djuB1 VAL 30 H -0.05 0.36 -0.12 -0.55 8.24 7.87 3djuB1 VAL 30 HA -0.05 0.14 0.87 -0.75 4.13 4.33 3djuB1 VAL 30 HB -0.09 0.03 -0.07 -0.04 2.12 1.95 3djuB1 VAL 30 HG13 -0.08 0.04 -0.10 -0.04 0.97 0.79 3djuB1 VAL 30 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.64 3djuB1 SER 31 H -0.03 0.16 0.13 -0.55 8.46 8.17 3djuB1 SER 31 HA -0.02 0.15 0.54 -0.75 4.49 4.40 3djuB1 SER 31 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 3djuB1 SER 31 HB3 -0.02 0.14 0.15 -0.04 3.93 4.17 3djuB1 GLU 32 H -0.01 0.21 0.18 -0.55 8.60 8.43 3djuB1 GLU 32 HA -0.01 0.13 0.45 -0.75 4.29 4.10 3djuB1 GLU 32 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 3djuB1 GLU 32 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 3djuB1 GLU 32 HG2 -0.01 0.01 0.10 -0.04 2.34 2.40 3djuB1 GLU 32 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 3djuB1 GLN 33 H -0.01 0.08 -0.17 -0.55 8.47 7.83 3djuB1 GLN 33 HA -0.00 0.10 0.42 -0.75 4.36 4.12 3djuB1 GLN 33 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 3djuB1 GLN 33 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 3djuB1 GLN 33 HG2 -0.00 -0.00 0.03 -0.04 2.40 2.38 3djuB1 GLN 33 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.37 3djuB1 GLN 33 HE21 -0.00 0.06 -0.08 -0.04 6.97 6.92 3djuB1 GLN 33 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 3djuB1 ARG 34 H -0.01 0.13 -0.33 -0.55 8.46 7.70 3djuB1 ARG 34 HA 0.01 0.08 0.41 -0.75 4.34 4.09 3djuB1 ARG 34 HB2 -0.02 0.08 0.11 -0.04 1.90 2.03 3djuB1 ARG 34 HB3 -0.01 0.08 0.03 -0.04 1.80 1.85 3djuB1 ARG 34 HG2 -0.01 0.10 0.07 -0.04 1.67 1.79 3djuB1 ARG 34 HG3 -0.01 -0.15 0.03 -0.04 1.67 1.50 3djuB1 ARG 34 HD2 -0.02 -0.01 0.07 -0.04 3.22 3.22 3djuB1 ARG 34 HD3 -0.03 -0.20 0.13 -0.04 3.22 3.08 3djuB1 LEU 35 H -0.01 0.50 -0.08 -0.55 8.37 8.23 3djuB1 LEU 35 HA 0.03 0.04 0.37 -0.75 4.35 4.03 3djuB1 LEU 35 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 3djuB1 LEU 35 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 3djuB1 LEU 35 HG -0.05 0.08 -0.18 -0.04 1.64 1.45 3djuB1 LEU 35 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3djuB1 LEU 35 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.63 3djuB1 LYS 36 H 0.02 0.61 -0.31 -0.55 8.42 8.19 3djuB1 LYS 36 HA 0.03 0.01 0.58 -0.75 4.32 4.18 3djuB1 LYS 36 HB2 0.01 0.01 0.08 -0.04 1.87 1.92 3djuB1 LYS 36 HB3 0.01 0.14 0.14 -0.04 1.79 2.03 3djuB1 LYS 36 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 3djuB1 LYS 36 HG3 -0.00 -0.06 -0.09 -0.04 1.46 1.27 3djuB1 LYS 36 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3djuB1 LYS 36 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3djuB1 LYS 36 HE2 -0.01 -0.07 0.05 -0.04 2.99 2.92 3djuB1 LYS 36 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 3djuB1 VAL 37 H 0.03 0.50 -0.03 -0.55 8.24 8.19 3djuB1 VAL 37 HA -0.00 -0.01 0.53 -0.75 4.13 3.90 3djuB1 VAL 37 HB 0.03 0.10 0.19 -0.04 2.12 2.40 3djuB1 VAL 37 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 3djuB1 VAL 37 HG23 0.00 0.04 0.06 -0.04 0.95 1.02 3djuB1 PHE 38 H 0.15 0.73 -0.10 -0.55 8.34 8.56 3djuB1 PHE 38 HA -0.05 0.02 0.26 -0.75 4.62 4.09 3djuB1 PHE 38 HB2 -0.05 0.03 0.01 -0.04 3.15 3.10 3djuB1 PHE 38 HB3 -0.05 0.07 0.10 -0.04 3.06 3.14 3djuB1 PHE 38 HD2 -0.06 0.05 -0.20 -0.04 7.28 7.03 3djuB1 PHE 38 HE2 -0.08 0.01 -0.13 -0.04 7.38 7.13 3djuB1 PHE 38 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 3djuB1 SER 39 H 0.12 0.56 -0.18 -0.55 8.46 8.41 3djuB1 SER 39 HA -0.13 0.00 0.38 -0.75 4.49 3.99 3djuB1 SER 39 HB2 0.01 0.04 0.18 -0.04 3.95 4.14 3djuB1 SER 39 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 3djuB1 GLY 40 H -0.05 0.59 -0.06 -0.55 8.43 8.36 3djuB1 GLY 40 HA2 -0.08 -0.01 0.42 -0.51 4.01 3.83 3djuB1 GLY 40 HA3 -0.06 0.08 0.32 -0.51 4.01 3.84 3djuB1 ALA 41 H -0.10 0.68 -0.02 -0.55 8.40 8.42 3djuB1 ALA 41 HA -0.11 -0.04 0.45 -0.75 4.34 3.88 3djuB1 ALA 41 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 3djuB1 LEU 42 H -0.35 0.70 -0.23 -0.55 8.37 7.94 3djuB1 LEU 42 HA -0.31 -0.01 0.51 -0.75 4.35 3.79 3djuB1 LEU 42 HB2 -0.93 0.08 0.06 -0.04 1.64 0.81 3djuB1 LEU 42 HB3 -0.46 0.06 0.06 -0.04 1.64 1.26 3djuB1 LEU 42 HG -0.26 -0.02 -0.12 -0.04 1.64 1.19 3djuB1 LEU 42 HD13 -0.27 -0.02 -0.08 -0.04 0.93 0.51 3djuB1 LEU 42 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.48 3djuB1 GLN 43 H -0.20 0.68 -0.06 -0.55 8.47 8.35 3djuB1 GLN 43 HA -0.18 -0.02 0.42 -0.75 4.36 3.84 3djuB1 GLN 43 HB2 -0.12 0.14 0.22 -0.04 2.15 2.36 3djuB1 GLN 43 HB3 -0.12 -0.09 0.00 -0.04 2.02 1.77 3djuB1 GLN 43 HG2 -0.11 -0.09 -0.11 -0.04 2.40 2.05 3djuB1 GLN 43 HG3 -0.11 0.16 0.04 -0.04 2.39 2.43 3djuB1 GLN 43 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 3djuB1 GLN 43 HE22 -0.05 0.02 -0.07 -0.04 7.69 7.55 3djuB1 GLU 44 H -0.14 0.66 -0.08 -0.55 8.60 8.49 3djuB1 GLU 44 HA -0.12 -0.03 0.38 -0.75 4.29 3.77 3djuB1 GLU 44 HB2 -0.10 0.10 0.15 -0.04 2.09 2.19 3djuB1 GLU 44 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.84 3djuB1 GLU 44 HG2 -0.08 -0.05 0.01 -0.04 2.34 2.18 3djuB1 GLU 44 HG3 -0.09 0.04 0.04 -0.04 2.34 2.29 3djuB1 ALA 45 H -0.16 0.74 -0.03 -0.55 8.40 8.40 3djuB1 ALA 45 HA -0.12 -0.03 0.39 -0.75 4.34 3.83 3djuB1 ALA 45 HB3 -0.17 0.01 0.12 -0.04 1.41 1.32 3djuB1 LEU 46 H -0.24 0.63 -0.29 -0.55 8.37 7.93 3djuB1 LEU 46 HA -0.37 0.02 0.37 -0.75 4.35 3.61 3djuB1 LEU 46 HB2 -0.34 0.11 0.10 -0.04 1.64 1.47 3djuB1 LEU 46 HB3 -0.81 -0.03 0.02 -0.04 1.64 0.79 3djuB1 LEU 46 HG -0.26 0.07 0.01 -0.04 1.64 1.43 3djuB1 LEU 46 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.67 3djuB1 LEU 46 HD23 -0.26 -0.01 -0.03 -0.04 0.89 0.54 3djuB1 THR 47 H -0.23 0.59 -0.02 -0.55 8.28 8.07 3djuB1 THR 47 HA -0.26 0.08 0.65 -0.75 4.39 4.11 3djuB1 THR 47 HB -0.24 -0.08 0.03 -0.04 4.32 3.98 3djuB1 THR 47 HG23 -0.17 0.02 0.04 -0.04 1.22 1.07 3djuB1 GLU 48 H -0.12 0.64 -0.07 -0.55 8.60 8.50 3djuB1 GLU 48 HA -0.09 -0.01 0.52 -0.75 4.29 3.95 3djuB1 GLU 48 HB2 -0.05 0.21 0.15 -0.04 2.09 2.35 3djuB1 GLU 48 HB3 -0.03 -0.07 0.01 -0.04 1.99 1.86 3djuB1 GLU 48 HG2 -0.06 -0.08 0.04 -0.04 2.34 2.20 3djuB1 GLU 48 HG3 -0.08 0.24 0.07 -0.04 2.34 2.53 3djuB1 HIS 49 H -0.01 0.41 -0.17 -0.55 8.41 8.09 3djuB1 HIS 49 HA 0.08 -0.01 0.38 -0.75 4.63 4.33 3djuB1 HIS 49 HB2 -0.10 0.08 0.15 -0.04 3.26 3.35 3djuB1 HIS 49 HB3 -0.20 0.08 0.13 -0.04 3.20 3.17 3djuB1 HIS 49 HD2 0.13 0.07 -0.02 -0.04 6.97 7.10 3djuB1 HIS 49 HE1 -0.12 -0.06 0.03 -0.04 7.75 7.56 3djuB1 TYR 50 H 0.05 0.43 -0.29 -0.55 8.29 7.93 3djuB1 TYR 50 HA 0.19 0.15 0.55 -0.75 4.56 4.69 3djuB1 TYR 50 HB2 -0.12 0.03 0.05 -0.04 3.06 2.98 3djuB1 TYR 50 HB3 0.15 -0.04 0.01 -0.04 2.98 3.05 3djuB1 TYR 50 HD2 0.02 -0.06 -0.22 -0.04 7.15 6.84 3djuB1 TYR 50 HE2 0.17 -0.02 0.00 -0.04 6.85 6.96 3djuB1 LYS 51 H -0.02 0.34 -0.38 -0.55 8.42 7.80 3djuB1 LYS 51 HA -0.11 -0.01 0.29 -0.75 4.32 3.73 3djuB1 LYS 51 HB2 -0.21 0.19 0.21 -0.04 1.87 2.03 3djuB1 LYS 51 HB3 -0.63 -0.05 0.11 -0.04 1.79 1.17 3djuB1 LYS 51 HG2 -0.13 -0.03 -0.03 -0.04 1.46 1.23 3djuB1 LYS 51 HG3 -0.14 -0.03 0.06 -0.04 1.46 1.31 3djuB1 LYS 51 HD2 -0.19 0.03 0.04 -0.04 1.69 1.54 3djuB1 LYS 51 HD3 -0.25 -0.02 -0.01 -0.04 1.68 1.36 3djuB1 LYS 51 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 3djuB1 LYS 51 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.86 3djuB1 HIS 52 H -0.10 0.19 -0.23 -0.55 8.41 7.72 3djuB1 HIS 52 HA -0.16 0.13 0.52 -0.75 4.63 4.36 3djuB1 HIS 52 HB2 -0.23 0.04 0.03 -0.04 3.26 3.06 3djuB1 HIS 52 HB3 -0.24 -0.03 0.15 -0.04 3.20 3.04 3djuB1 HIS 52 HD2 -0.06 0.07 -0.17 -0.04 6.97 6.77 3djuB1 HIS 52 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 3djuB1 HIS 53 H 0.06 0.63 -0.59 -0.55 8.41 7.95 3djuB1 HIS 53 HA -0.09 0.10 0.83 -0.75 4.63 4.71 3djuB1 HIS 53 HB2 -0.07 0.08 0.12 -0.04 3.26 3.36 3djuB1 HIS 53 HB3 -0.15 -0.06 0.21 -0.04 3.20 3.14 3djuB1 HIS 53 HD2 -0.18 0.01 -0.12 -0.04 6.97 6.63 3djuB1 HIS 53 HE1 -0.32 -0.06 -0.01 -0.04 7.75 7.32 3djuB1 TRP 54 H -0.62 0.26 -0.16 -0.55 7.97 6.90 3djuB1 TRP 54 HA -0.15 0.15 0.82 -0.75 4.62 4.69 3djuB1 TRP 54 HB2 -0.10 0.19 -0.14 -0.04 3.23 3.14 3djuB1 TRP 54 HB3 -0.20 0.01 0.11 -0.04 3.23 3.10 3djuB1 TRP 54 HD1 -0.09 -0.03 -0.14 -0.04 7.22 6.91 3djuB1 TRP 54 HE1 -0.11 0.25 -0.09 -0.04 10.20 10.21 3djuB1 TRP 54 HE3 -0.11 0.14 0.01 -0.04 7.59 7.59 3djuB1 TRP 54 HZ2 -0.13 -0.04 -0.10 -0.04 7.44 7.13 3djuB1 TRP 54 HZ3 -0.07 0.19 -0.13 -0.04 7.13 7.07 3djuB1 TRP 54 HH2 -0.02 -0.04 -0.40 -0.04 7.19 6.69 3djuB1 PHE 55 H -0.29 0.33 -0.06 -0.55 8.34 7.77 3djuB1 PHE 55 HA -0.03 0.18 0.86 -0.75 4.62 4.88 3djuB1 PHE 55 HB2 -0.10 0.12 0.15 -0.04 3.15 3.27 3djuB1 PHE 55 HB3 -0.05 -0.08 0.06 -0.04 3.06 2.95 3djuB1 PHE 55 HD2 -0.04 0.12 -0.15 -0.04 7.28 7.17 3djuB1 PHE 55 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 3djuB1 PHE 55 HZ -0.11 0.09 0.03 -0.04 7.32 7.30 3djuB1 PRO 56 HA -0.26 0.08 0.32 -0.51 4.44 4.07 3djuB1 PRO 56 HB2 0.12 -0.02 0.02 -0.04 2.28 2.35 3djuB1 PRO 56 HB3 0.07 0.06 0.08 -0.04 2.02 2.20 3djuB1 PRO 56 HG2 0.14 0.02 0.03 -0.04 2.03 2.18 3djuB1 PRO 56 HG3 0.18 0.16 0.02 -0.04 2.03 2.34 3djuB1 PRO 56 HD2 0.08 0.07 0.16 -0.04 3.68 3.94 3djuB1 PRO 56 HD3 0.04 0.26 -0.18 -0.04 3.65 3.73 3djuB1 GLU 57 H 0.07 0.06 -0.33 -0.55 8.60 7.85 3djuB1 GLU 57 HA 0.07 0.13 0.42 -0.75 4.29 4.15 3djuB1 GLU 57 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 3djuB1 GLU 57 HB3 0.03 0.01 0.08 -0.04 1.99 2.06 3djuB1 GLU 57 HG2 0.05 0.03 -0.00 -0.04 2.34 2.37 3djuB1 GLU 57 HG3 0.08 -0.06 -0.06 -0.04 2.34 2.26 3djuB1 LYS 58 H 0.02 0.26 -0.32 -0.55 8.42 7.83 3djuB1 LYS 58 HA -0.02 0.17 0.82 -0.75 4.32 4.53 3djuB1 LYS 58 HB2 -0.06 0.02 0.19 -0.04 1.87 1.98 3djuB1 LYS 58 HB3 -0.07 -0.09 0.12 -0.04 1.79 1.71 3djuB1 LYS 58 HG2 -0.04 0.05 -0.04 -0.04 1.46 1.38 3djuB1 LYS 58 HG3 -0.02 -0.08 -0.40 -0.04 1.46 0.92 3djuB1 LYS 58 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.53 3djuB1 LYS 58 HD3 -0.11 -0.02 0.00 -0.04 1.68 1.51 3djuB1 LYS 58 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 3djuB1 LYS 58 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3djuB1 PRO 59 HA -0.18 0.15 0.31 -0.51 4.44 4.21 3djuB1 PRO 59 HB2 -0.03 -0.05 0.05 -0.04 2.28 2.20 3djuB1 PRO 59 HB3 -0.08 0.17 0.13 -0.04 2.02 2.20 3djuB1 PRO 59 HG2 0.07 0.01 0.04 -0.04 2.03 2.11 3djuB1 PRO 59 HG3 0.09 0.24 0.02 -0.04 2.03 2.34 3djuB1 PRO 59 HD2 -0.02 -0.00 0.12 -0.04 3.68 3.74 3djuB1 PRO 59 HD3 0.01 0.27 -0.23 -0.04 3.65 3.65 3djuB1 SER 60 H -0.05 0.08 -0.17 -0.55 8.46 7.77 3djuB1 SER 60 HA -0.05 0.10 0.45 -0.75 4.49 4.25 3djuB1 SER 60 HB2 -0.06 -0.02 0.08 -0.04 3.95 3.91 3djuB1 SER 60 HB3 -0.06 0.02 0.06 -0.04 3.93 3.92 3djuB1 LYS 61 H -0.05 0.32 -0.28 -0.55 8.42 7.85 3djuB1 LYS 61 HA -0.06 -0.06 0.60 -0.75 4.32 4.05 3djuB1 LYS 61 HB2 -0.15 -0.08 0.12 -0.04 1.87 1.72 3djuB1 LYS 61 HB3 -0.12 0.26 0.19 -0.04 1.79 2.08 3djuB1 LYS 61 HG2 -0.51 0.04 -0.22 -0.04 1.46 0.73 3djuB1 LYS 61 HG3 -0.26 -0.07 0.04 -0.04 1.46 1.12 3djuB1 LYS 61 HD2 -0.36 -0.03 0.01 -0.04 1.69 1.27 3djuB1 LYS 61 HD3 -0.66 0.01 0.01 -0.04 1.68 1.00 3djuB1 LYS 61 HE2 -1.19 -0.00 -0.02 -0.04 2.99 1.73 3djuB1 LYS 61 HE3 -1.46 0.03 -0.05 -0.04 2.99 1.47 3djuB1 GLY 62 H 0.03 0.07 0.23 -0.55 8.43 8.21 3djuB1 GLY 62 HA2 0.15 -0.07 0.39 -0.51 4.01 3.97 3djuB1 GLY 62 HA3 0.23 0.29 0.62 -0.51 4.01 4.63 3djuB1 SER 63 H 0.04 0.51 -0.27 -0.55 8.46 8.20 3djuB1 SER 63 HA 0.07 0.16 0.31 -0.75 4.49 4.27 3djuB1 SER 63 HB2 0.01 0.09 0.15 -0.04 3.95 4.15 3djuB1 SER 63 HB3 0.04 -0.05 0.13 -0.04 3.93 4.01 3djuB1 GLY 64 H 0.11 0.06 -0.12 -0.55 8.43 7.93 3djuB1 GLY 64 HA2 0.17 0.10 0.40 -0.51 4.01 4.17 3djuB1 GLY 64 HA3 0.12 0.01 0.27 -0.51 4.01 3.90 3djuB1 TYR 65 H 0.22 0.04 -0.24 -0.55 8.29 7.75 3djuB1 TYR 65 HA 0.03 0.04 0.47 -0.75 4.56 4.34 3djuB1 TYR 65 HB2 -0.01 -0.10 0.10 -0.04 3.06 3.01 3djuB1 TYR 65 HB3 -0.01 0.13 0.16 -0.04 2.98 3.22 3djuB1 TYR 65 HD2 -0.16 0.02 -0.08 -0.04 7.15 6.89 3djuB1 TYR 65 HE2 -0.34 0.05 -0.03 -0.04 6.85 6.49 3djuB1 ARG 66 H 0.13 0.25 -0.21 -0.55 8.46 8.09 3djuB1 ARG 66 HA 0.01 0.05 0.45 -0.75 4.34 4.10 3djuB1 ARG 66 HB2 -0.04 0.01 0.12 -0.04 1.90 1.95 3djuB1 ARG 66 HB3 -0.44 -0.04 0.07 -0.04 1.80 1.35 3djuB1 ARG 66 HG2 -0.56 -0.09 0.04 -0.04 1.67 1.02 3djuB1 ARG 66 HG3 0.06 0.14 0.13 -0.04 1.67 1.96 3djuB1 ARG 66 HD2 -0.52 -0.10 0.08 -0.04 3.22 2.64 3djuB1 ARG 66 HD3 0.12 0.20 0.15 -0.04 3.22 3.64 3djuB1 CYS 67 H 0.10 0.24 -0.16 -0.55 8.50 8.14 3djuB1 CYS 67 HA 0.02 0.06 0.58 -0.75 4.58 4.49 3djuB1 CYS 67 HB2 0.20 0.08 0.17 -0.04 2.97 3.37 3djuB1 CYS 67 HB3 0.05 0.10 0.04 -0.04 2.97 3.12 3djuB1 ILE 68 H -0.09 0.76 0.42 -0.55 8.25 8.78 3djuB1 ILE 68 HA -0.04 0.14 1.04 -0.75 4.18 4.58 3djuB1 ILE 68 HB -0.02 -0.02 0.21 -0.04 1.89 2.02 3djuB1 ILE 68 HG12 -0.01 -0.13 0.03 -0.04 1.49 1.34 3djuB1 ILE 68 HG13 0.08 0.28 -0.11 -0.04 1.21 1.42 3djuB1 ILE 68 HG23 -0.04 -0.04 -0.13 -0.04 0.93 0.69 3djuB1 ILE 68 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.88 3djuB1 ARG 69 H -0.07 0.18 0.18 -0.55 8.46 8.20 3djuB1 ARG 69 HA -0.11 0.35 1.01 -0.75 4.34 4.83 3djuB1 ARG 69 HB2 -0.06 0.03 0.05 -0.04 1.90 1.88 3djuB1 ARG 69 HB3 -0.06 -0.07 -0.11 -0.04 1.80 1.52 3djuB1 ARG 69 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 3djuB1 ARG 69 HG3 -0.10 0.02 -0.07 -0.04 1.67 1.48 3djuB1 ARG 69 HD2 -0.02 0.06 -0.07 -0.04 3.22 3.15 3djuB1 ARG 69 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.06 3djuB1 ILE 70 H -0.06 0.78 0.28 -0.55 8.25 8.70 3djuB1 ILE 70 HA -0.04 0.13 0.72 -0.75 4.18 4.24 3djuB1 ILE 70 HB -0.02 -0.08 0.21 -0.04 1.89 1.96 3djuB1 ILE 70 HG12 -0.07 -0.13 0.05 -0.04 1.49 1.29 3djuB1 ILE 70 HG13 -0.05 -0.05 -0.43 -0.04 1.21 0.64 3djuB1 ILE 70 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 3djuB1 ILE 70 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 3djuB1 ASN 71 H -0.03 0.42 -0.03 -0.55 8.53 8.34 3djuB1 ASN 71 HA 0.01 0.12 0.88 -0.75 4.76 5.01 3djuB1 ASN 71 HB2 -0.11 -0.10 0.21 -0.04 2.88 2.84 3djuB1 ASN 71 HB3 -0.04 0.07 0.04 -0.04 2.79 2.82 3djuB1 ASN 71 HD21 -0.10 0.05 -0.05 -0.04 7.03 6.89 3djuB1 ASN 71 HD22 -0.07 0.04 -0.06 -0.04 7.74 7.61 3djuB1 HIS 72 H -0.34 0.08 0.16 -0.55 8.41 7.76 3djuB1 HIS 72 HA -0.02 0.26 0.94 -0.75 4.63 5.06 3djuB1 HIS 72 HB2 -0.04 0.03 0.09 -0.04 3.26 3.31 3djuB1 HIS 72 HB3 -0.02 0.02 0.07 -0.04 3.20 3.23 3djuB1 HIS 72 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 3djuB1 HIS 72 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 3djuB1 LYS 73 H -0.31 -0.01 0.07 -0.55 8.42 7.61 3djuB1 LYS 73 HA 0.13 0.21 0.85 -0.75 4.32 4.75 3djuB1 LYS 73 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 3djuB1 LYS 73 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 3djuB1 LYS 73 HG2 -0.17 -0.09 0.02 -0.04 1.46 1.18 3djuB1 LYS 73 HG3 -0.07 0.03 -0.23 -0.04 1.46 1.15 3djuB1 LYS 73 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 3djuB1 LYS 73 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 3djuB1 LYS 73 HE2 -0.03 0.07 -0.07 -0.04 2.99 2.91 3djuB1 LYS 73 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 3djuB1 MET 74 H 0.09 0.12 0.04 -0.55 8.47 8.17 3djuB1 MET 74 HA -0.09 0.10 0.67 -0.75 4.52 4.45 3djuB1 MET 74 HB2 -0.38 0.02 0.04 -0.04 2.15 1.79 3djuB1 MET 74 HB3 -0.09 -0.05 0.03 -0.04 2.03 1.88 3djuB1 MET 74 HG2 -0.20 -0.04 -0.06 -0.04 2.63 2.30 3djuB1 MET 74 HG3 -0.11 0.09 -0.08 -0.04 2.56 2.42 3djuB1 MET 74 HE3 -0.52 0.04 -0.20 -0.04 2.10 1.37 3djuB1 ASP 75 H -0.07 0.25 0.24 -0.55 8.40 8.27 3djuB1 ASP 75 HA -0.07 0.13 0.57 -0.75 4.63 4.51 3djuB1 ASP 75 HB2 -0.06 0.26 0.21 -0.04 2.71 3.08 3djuB1 ASP 75 HB3 -0.07 -0.14 0.13 -0.04 2.70 2.58 3djuB1 PRO 76 HA -0.05 0.09 0.43 -0.51 4.44 4.40 3djuB1 PRO 76 HB2 -0.07 0.03 0.05 -0.04 2.28 2.25 3djuB1 PRO 76 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 3djuB1 PRO 76 HG2 -0.11 0.05 0.10 -0.04 2.03 2.03 3djuB1 PRO 76 HG3 -0.06 0.07 0.11 -0.04 2.03 2.11 3djuB1 PRO 76 HD2 -0.10 0.10 0.27 -0.04 3.68 3.92 3djuB1 PRO 76 HD3 -0.06 0.19 0.27 -0.04 3.65 4.01 3djuB1 ILE 77 H -0.14 0.15 -0.15 -0.55 8.25 7.57 3djuB1 ILE 77 HA -0.13 0.12 0.55 -0.75 4.18 3.97 3djuB1 ILE 77 HB -0.19 -0.01 0.03 -0.04 1.89 1.69 3djuB1 ILE 77 HG12 -0.28 0.00 -0.04 -0.04 1.49 1.14 3djuB1 ILE 77 HG13 -0.31 -0.02 0.05 -0.04 1.21 0.89 3djuB1 ILE 77 HG23 -0.20 0.02 -0.12 -0.04 0.93 0.59 3djuB1 ILE 77 HD13 -0.73 0.04 -0.02 -0.04 0.88 0.13 3djuB1 ILE 78 H -0.09 0.09 -0.15 -0.55 8.25 7.55 3djuB1 ILE 78 HA -0.02 0.07 0.42 -0.75 4.18 3.91 3djuB1 ILE 78 HB -0.05 0.08 0.05 -0.04 1.89 1.94 3djuB1 ILE 78 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 3djuB1 ILE 78 HG13 -0.05 -0.06 0.02 -0.04 1.21 1.08 3djuB1 ILE 78 HG23 0.05 0.01 -0.19 -0.04 0.93 0.77 3djuB1 ILE 78 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.78 3djuB1 SER 79 H -0.05 0.56 -0.24 -0.55 8.46 8.18 3djuB1 SER 79 HA -0.03 0.01 0.21 -0.75 4.49 3.93 3djuB1 SER 79 HB2 -0.04 0.10 0.06 -0.04 3.95 4.03 3djuB1 SER 79 HB3 -0.03 -0.07 -0.03 -0.04 3.93 3.76 3djuB1 ARG 80 H -0.05 0.40 -0.25 -0.55 8.46 8.01 3djuB1 ARG 80 HA -0.02 0.03 0.42 -0.75 4.34 4.02 3djuB1 ARG 80 HB2 -0.03 -0.03 0.04 -0.04 1.90 1.84 3djuB1 ARG 80 HB3 -0.04 0.01 0.11 -0.04 1.80 1.84 3djuB1 ARG 80 HG2 -0.07 0.14 0.27 -0.04 1.67 1.96 3djuB1 ARG 80 HG3 -0.07 -0.00 -0.01 -0.04 1.67 1.55 3djuB1 ARG 80 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 3djuB1 ARG 80 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.14 3djuB1 VAL 81 H -0.06 0.57 -0.04 -0.55 8.24 8.17 3djuB1 VAL 81 HA -0.05 0.02 0.54 -0.75 4.13 3.89 3djuB1 VAL 81 HB -0.14 0.08 0.10 -0.04 2.12 2.13 3djuB1 VAL 81 HG13 -0.28 -0.02 -0.17 -0.04 0.97 0.45 3djuB1 VAL 81 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.75 3djuB1 ALA 82 H 0.10 0.80 -0.15 -0.55 8.40 8.60 3djuB1 ALA 82 HA 0.27 -0.02 0.33 -0.75 4.34 4.16 3djuB1 ALA 82 HB3 0.06 0.00 0.00 -0.04 1.41 1.44 3djuB1 SER 83 H 0.02 0.57 -0.14 -0.55 8.46 8.36 3djuB1 SER 83 HA -0.00 0.02 0.41 -0.75 4.49 4.17 3djuB1 SER 83 HB2 -0.01 0.13 0.25 -0.04 3.95 4.28 3djuB1 SER 83 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.88 3djuB1 GLN 84 H 0.01 0.42 -0.35 -0.55 8.47 8.01 3djuB1 GLN 84 HA -0.00 -0.02 0.34 -0.75 4.36 3.93 3djuB1 GLN 84 HB2 0.01 0.30 0.15 -0.04 2.15 2.57 3djuB1 GLN 84 HB3 -0.00 -0.09 0.07 -0.04 2.02 1.96 3djuB1 GLN 84 HG2 -0.02 -0.07 0.06 -0.04 2.40 2.33 3djuB1 GLN 84 HG3 -0.02 0.23 0.13 -0.04 2.39 2.69 3djuB1 GLN 84 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 3djuB1 GLN 84 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 3djuB1 ILE 85 H 0.04 0.49 -0.53 -0.55 8.25 7.70 3djuB1 ILE 85 HA 0.01 0.17 0.96 -0.75 4.18 4.57 3djuB1 ILE 85 HB 0.01 -0.13 0.17 -0.04 1.89 1.90 3djuB1 ILE 85 HG12 0.11 0.02 0.01 -0.04 1.49 1.60 3djuB1 ILE 85 HG13 -0.01 0.08 -0.14 -0.04 1.21 1.09 3djuB1 ILE 85 HG23 0.08 0.03 -0.11 -0.04 0.93 0.89 3djuB1 ILE 85 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 3djuB1 GLY 86 H 0.00 0.67 -0.16 -0.55 8.43 8.39 3djuB1 GLY 86 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 3djuB1 GLY 86 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 3djuB1 LEU 87 H -0.02 0.49 -0.14 -0.55 8.37 8.16 3djuB1 LEU 87 HA -0.04 0.11 0.84 -0.75 4.35 4.51 3djuB1 LEU 87 HB2 -0.06 0.03 -0.07 -0.04 1.64 1.51 3djuB1 LEU 87 HB3 -0.08 -0.00 -0.16 -0.04 1.64 1.36 3djuB1 LEU 87 HG -0.09 0.05 -0.19 -0.04 1.64 1.37 3djuB1 LEU 87 HD13 -0.22 -0.01 -0.11 -0.04 0.93 0.55 3djuB1 LEU 87 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 3djuB1 SER 88 H -0.02 0.13 0.07 -0.55 8.46 8.09 3djuB1 SER 88 HA -0.01 0.15 0.49 -0.75 4.49 4.37 3djuB1 SER 88 HB2 0.00 0.00 0.12 -0.04 3.95 4.03 3djuB1 SER 88 HB3 -0.01 0.10 0.08 -0.04 3.93 4.06 3djuB1 GLN 89 H 0.00 0.16 0.15 -0.55 8.47 8.24 3djuB1 GLN 89 HA -0.07 0.09 0.36 -0.75 4.36 4.00 3djuB1 GLN 89 HB2 0.04 0.02 0.16 -0.04 2.15 2.33 3djuB1 GLN 89 HB3 0.06 0.01 0.00 -0.04 2.02 2.05 3djuB1 GLN 89 HG2 -0.05 -0.00 0.04 -0.04 2.40 2.34 3djuB1 GLN 89 HG3 -0.01 0.03 0.07 -0.04 2.39 2.44 3djuB1 GLN 89 HE21 0.06 0.02 0.04 -0.04 6.97 7.05 3djuB1 GLN 89 HE22 0.06 -0.05 0.03 -0.04 7.69 7.68 3djuB1 PRO 90 HA 0.18 0.11 0.49 -0.51 4.44 4.71 3djuB1 PRO 90 HB2 0.02 0.00 -0.00 -0.04 2.28 2.27 3djuB1 PRO 90 HB3 0.03 0.08 0.04 -0.04 2.02 2.14 3djuB1 PRO 90 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 3djuB1 PRO 90 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 3djuB1 PRO 90 HD2 0.02 0.01 0.01 -0.04 3.68 3.68 3djuB1 PRO 90 HD3 0.05 0.08 0.14 -0.04 3.65 3.88 3djuB1 GLN 91 H 0.00 0.07 -0.29 -0.55 8.47 7.71 3djuB1 GLN 91 HA -0.01 0.09 0.47 -0.75 4.36 4.16 3djuB1 GLN 91 HB2 -0.04 0.07 0.06 -0.04 2.15 2.20 3djuB1 GLN 91 HB3 -0.04 0.05 -0.02 -0.04 2.02 1.97 3djuB1 GLN 91 HG2 -0.02 0.05 0.03 -0.04 2.40 2.43 3djuB1 GLN 91 HG3 -0.01 -0.09 0.04 -0.04 2.39 2.29 3djuB1 GLN 91 HE21 -0.03 0.08 0.06 -0.04 6.97 7.04 3djuB1 GLN 91 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 3djuB1 LEU 92 H -0.06 0.46 -0.19 -0.55 8.37 8.03 3djuB1 LEU 92 HA -0.11 0.01 0.34 -0.75 4.35 3.84 3djuB1 LEU 92 HB2 -0.19 0.12 0.12 -0.04 1.64 1.66 3djuB1 LEU 92 HB3 -0.18 -0.02 -0.15 -0.04 1.64 1.25 3djuB1 LEU 92 HG -0.09 0.07 -0.19 -0.04 1.64 1.39 3djuB1 LEU 92 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.60 3djuB1 LEU 92 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 3djuB1 HIS 93 H -0.06 0.57 -0.13 -0.55 8.41 8.24 3djuB1 HIS 93 HA -0.03 0.02 0.35 -0.75 4.63 4.22 3djuB1 HIS 93 HB2 -0.02 0.09 0.18 -0.04 3.26 3.48 3djuB1 HIS 93 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.11 3djuB1 HIS 93 HD2 -0.01 -0.10 -0.35 -0.04 6.97 6.47 3djuB1 HIS 93 HE1 -0.00 -0.10 -0.61 -0.04 7.75 7.00 3djuB1 GLN 94 H 0.05 0.29 -0.31 -0.55 8.47 7.95 3djuB1 GLN 94 HA 0.02 0.00 0.36 -0.75 4.36 3.99 3djuB1 GLN 94 HB2 -0.00 0.06 0.18 -0.04 2.15 2.35 3djuB1 GLN 94 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 3djuB1 GLN 94 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 3djuB1 GLN 94 HG3 0.03 0.03 0.02 -0.04 2.39 2.43 3djuB1 GLN 94 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.80 3djuB1 GLN 94 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.57 3djuB1 LEU 95 H -0.04 0.49 -0.03 -0.55 8.37 8.24 3djuB1 LEU 95 HA -0.05 0.05 0.39 -0.75 4.35 3.99 3djuB1 LEU 95 HB2 -0.11 -0.04 0.03 -0.04 1.64 1.48 3djuB1 LEU 95 HB3 -0.11 -0.04 -0.09 -0.04 1.64 1.36 3djuB1 LEU 95 HG -0.06 0.11 0.02 -0.04 1.64 1.67 3djuB1 LEU 95 HD13 -0.10 -0.05 -0.13 -0.04 0.93 0.61 3djuB1 LEU 95 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 3djuB1 LEU 96 H -0.07 0.70 -0.06 -0.55 8.37 8.39 3djuB1 LEU 96 HA -0.12 0.08 0.64 -0.75 4.35 4.20 3djuB1 LEU 96 HB2 -0.09 0.06 -0.02 -0.04 1.64 1.54 3djuB1 LEU 96 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.49 3djuB1 LEU 96 HG -0.14 -0.03 -0.07 -0.04 1.64 1.35 3djuB1 LEU 96 HD13 -0.11 -0.04 -0.09 -0.04 0.93 0.65 3djuB1 LEU 96 HD23 -0.20 0.00 -0.10 -0.04 0.89 0.55 3djuB1 PRO 97 HA 0.00 0.03 0.40 -0.51 4.44 4.37 3djuB1 PRO 97 HB2 0.03 -0.01 -0.05 -0.04 2.28 2.21 3djuB1 PRO 97 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 3djuB1 PRO 97 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 3djuB1 PRO 97 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 3djuB1 PRO 97 HD2 -0.10 0.02 0.14 -0.04 3.68 3.69 3djuB1 PRO 97 HD3 -0.13 0.16 0.21 -0.04 3.65 3.84 3djuB1 SER 98 H 0.03 0.06 0.16 -0.55 8.46 8.16 3djuB1 SER 98 HA 0.05 0.15 0.64 -0.75 4.49 4.57 3djuB1 SER 98 HB2 0.03 -0.04 0.12 -0.04 3.95 4.02 3djuB1 SER 98 HB3 0.04 -0.06 -0.01 -0.04 3.93 3.86 3djuB1 GLU 99 H 0.04 0.22 0.16 -0.55 8.60 8.47 3djuB1 GLU 99 HA 0.02 0.18 0.51 -0.75 4.29 4.24 3djuB1 GLU 99 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 3djuB1 GLU 99 HB3 0.03 -0.06 0.16 -0.04 1.99 2.08 3djuB1 GLU 99 HG2 0.04 0.04 0.04 -0.04 2.34 2.43 3djuB1 GLU 99 HG3 0.04 -0.03 -0.23 -0.04 2.34 2.07 3djuB1 LEU 100 H 0.00 0.21 -0.03 -0.55 8.37 8.01 3djuB1 LEU 100 HA 0.03 0.31 1.03 -0.75 4.35 4.96 3djuB1 LEU 100 HB2 0.03 0.05 -0.06 -0.04 1.64 1.62 3djuB1 LEU 100 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 3djuB1 LEU 100 HG -0.01 -0.02 -0.43 -0.04 1.64 1.14 3djuB1 LEU 100 HD13 0.19 0.03 -0.10 -0.04 0.93 1.01 3djuB1 LEU 100 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 3djuB1 THR 101 H -0.10 0.76 0.38 -0.55 8.28 8.77 3djuB1 THR 101 HA -0.31 0.26 0.91 -0.75 4.39 4.49 3djuB1 THR 101 HB -0.85 -0.05 0.06 -0.04 4.32 3.43 3djuB1 THR 101 HG23 -0.60 -0.01 -0.10 -0.04 1.22 0.46 3djuB1 LEU 102 H -0.43 0.52 0.19 -0.55 8.37 8.10 3djuB1 LEU 102 HA -0.16 0.22 1.04 -0.75 4.35 4.69 3djuB1 LEU 102 HB2 -0.04 0.03 -0.01 -0.04 1.64 1.58 3djuB1 LEU 102 HB3 -0.03 -0.11 0.21 -0.04 1.64 1.67 3djuB1 LEU 102 HG 0.14 -0.00 -0.06 -0.04 1.64 1.68 3djuB1 LEU 102 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 3djuB1 LEU 102 HD23 0.09 0.04 -0.09 -0.04 0.89 0.89 3djuB1 TRP 103 H 0.11 0.59 0.27 -0.55 7.97 8.39 3djuB1 TRP 103 HA 0.06 0.09 0.83 -0.75 4.62 4.85 3djuB1 TRP 103 HB2 0.04 -0.05 0.13 -0.04 3.23 3.32 3djuB1 TRP 103 HB3 0.03 0.04 -0.00 -0.04 3.23 3.26 3djuB1 TRP 103 HD1 0.03 0.10 -0.04 -0.04 7.22 7.27 3djuB1 TRP 103 HE1 0.03 -0.00 -0.10 -0.04 10.20 10.08 3djuB1 TRP 103 HE3 0.03 -0.02 -0.34 -0.04 7.59 7.21 3djuB1 TRP 103 HZ2 0.02 0.00 -0.10 -0.04 7.44 7.32 3djuB1 TRP 103 HZ3 -0.01 0.03 -0.32 -0.04 7.13 6.79 3djuB1 TRP 103 HH2 0.02 0.06 -0.12 -0.04 7.19 7.10 3djuB1 VAL 104 H 0.20 0.24 -0.01 -0.55 8.24 8.12 3djuB1 VAL 104 HA 0.22 0.12 0.95 -0.75 4.13 4.67 3djuB1 VAL 104 HB 0.32 0.06 0.12 -0.04 2.12 2.58 3djuB1 VAL 104 HG13 0.32 -0.01 -0.19 -0.04 0.97 1.05 3djuB1 VAL 104 HG23 0.20 0.01 -0.20 -0.04 0.95 0.92 3djuB1 ASP 105 H 0.15 0.51 0.13 -0.55 8.40 8.64 3djuB1 ASP 105 HA -0.20 0.23 0.81 -0.75 4.63 4.71 3djuB1 ASP 105 HB2 0.00 0.03 -0.05 -0.04 2.71 2.65 3djuB1 ASP 105 HB3 -0.13 0.16 0.05 -0.04 2.70 2.74 3djuB1 PRO 106 HA -0.30 -0.03 0.51 -0.51 4.44 4.10 3djuB1 PRO 106 HB2 -0.31 0.07 0.09 -0.04 2.28 2.10 3djuB1 PRO 106 HB3 -0.70 0.03 0.08 -0.04 2.02 1.39 3djuB1 PRO 106 HG2 -0.78 0.09 -0.24 -0.04 2.03 1.06 3djuB1 PRO 106 HG3 -2.47 0.01 -0.05 -0.04 2.03 -0.51 3djuB1 PRO 106 HD2 -0.47 0.17 0.27 -0.04 3.68 3.62 3djuB1 PRO 106 HD3 -1.16 0.19 0.20 -0.04 3.65 2.84 3djuB1 TYR 107 H -0.08 0.09 0.13 -0.55 8.29 7.89 3djuB1 TYR 107 HA 0.29 -0.06 0.30 -0.75 4.56 4.34 3djuB1 TYR 107 HB2 0.03 0.18 0.02 -0.04 3.06 3.25 3djuB1 TYR 107 HB3 0.06 0.22 0.21 -0.04 2.98 3.43 3djuB1 TYR 107 HD2 0.05 0.07 -0.21 -0.04 7.15 7.03 3djuB1 TYR 107 HE2 0.05 0.11 -0.04 -0.04 6.85 6.93 3djuB1 GLU 108 H 0.18 0.42 -0.72 -0.55 8.60 7.94 3djuB1 GLU 108 HA 0.27 0.26 0.78 -0.75 4.29 4.84 3djuB1 GLU 108 HB2 0.12 0.02 -0.26 -0.04 2.09 1.93 3djuB1 GLU 108 HB3 0.10 -0.05 -0.02 -0.04 1.99 1.97 3djuB1 GLU 108 HG2 0.12 0.06 -0.12 -0.04 2.34 2.36 3djuB1 GLU 108 HG3 0.07 0.00 0.08 -0.04 2.34 2.45 3djuB1 VAL 109 H 0.33 0.39 0.25 -0.55 8.24 8.66 3djuB1 VAL 109 HA 0.21 0.31 1.10 -0.75 4.13 5.00 3djuB1 VAL 109 HB 0.20 -0.15 0.16 -0.04 2.12 2.29 3djuB1 VAL 109 HG13 0.13 0.02 -0.02 -0.04 0.97 1.06 3djuB1 VAL 109 HG23 0.08 0.02 0.02 -0.04 0.95 1.03 3djuB1 SER 110 H 0.28 0.63 0.38 -0.55 8.46 9.21 3djuB1 SER 110 HA 0.15 0.06 1.02 -0.75 4.49 4.97 3djuB1 SER 110 HB2 0.17 0.09 0.09 -0.04 3.95 4.27 3djuB1 SER 110 HB3 0.11 -0.03 -0.08 -0.04 3.93 3.89 3djuB1 TYR 111 H -0.05 0.64 0.42 -0.55 8.29 8.75 3djuB1 TYR 111 HA -0.11 0.17 0.89 -0.75 4.56 4.76 3djuB1 TYR 111 HB2 -0.11 0.11 0.13 -0.04 3.06 3.14 3djuB1 TYR 111 HB3 -0.22 -0.03 -0.14 -0.04 2.98 2.54 3djuB1 TYR 111 HD2 -0.19 -0.03 -0.29 -0.04 7.15 6.60 3djuB1 TYR 111 HE2 -0.10 0.00 -0.13 -0.04 6.85 6.58 3djuB1 ARG 112 H -0.06 0.67 0.40 -0.55 8.46 8.92 3djuB1 ARG 112 HA 0.04 0.28 0.75 -0.75 4.34 4.65 3djuB1 ARG 112 HB2 0.32 -0.05 -0.12 -0.04 1.90 2.00 3djuB1 ARG 112 HB3 0.13 -0.11 0.05 -0.04 1.80 1.83 3djuB1 ARG 112 HG2 0.10 0.13 -0.41 -0.04 1.67 1.46 3djuB1 ARG 112 HG3 0.10 0.08 -0.39 -0.04 1.67 1.41 3djuB1 ARG 112 HD2 0.11 0.08 -0.25 -0.04 3.22 3.12 3djuB1 ARG 112 HD3 0.20 -0.11 -0.16 -0.04 3.22 3.12 3djuB1 ILE 113 H 0.15 0.18 0.13 -0.55 8.25 8.16 3djuB1 ILE 113 HA 0.12 0.19 0.93 -0.75 4.18 4.67 3djuB1 ILE 113 HB 0.15 -0.06 0.19 -0.04 1.89 2.13 3djuB1 ILE 113 HG12 0.19 0.05 0.01 -0.04 1.49 1.70 3djuB1 ILE 113 HG13 0.42 -0.08 -0.10 -0.04 1.21 1.41 3djuB1 ILE 113 HG23 0.08 0.02 -0.05 -0.04 0.93 0.93 3djuB1 ILE 113 HD13 0.25 -0.00 0.01 -0.04 0.88 1.09 3djuB1 GLY 114 H 0.06 0.99 0.23 -0.55 8.43 9.16 3djuB1 GLY 114 HA2 0.05 -0.06 0.43 -0.51 4.01 3.92 3djuB1 GLY 114 HA3 0.05 0.03 0.55 -0.51 4.01 4.13 3djuB1 GLU 115 H 0.05 0.10 0.13 -0.55 8.60 8.33 3djuB1 GLU 115 HA 0.07 0.08 0.44 -0.75 4.29 4.12 3djuB1 GLU 115 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 3djuB1 GLU 115 HB3 0.05 0.04 -0.02 -0.04 1.99 2.01 3djuB1 GLU 115 HG2 0.05 0.03 0.07 -0.04 2.34 2.45 3djuB1 GLU 115 HG3 0.04 -0.03 0.11 -0.04 2.34 2.41 3djuB1 ASP 116 H 0.05 -0.03 -0.43 -0.55 8.40 7.44 3djuB1 ASP 116 HA 0.05 0.26 0.91 -0.75 4.63 5.10 3djuB1 ASP 116 HB2 0.03 -0.05 -0.01 -0.04 2.71 2.65 3djuB1 ASP 116 HB3 0.03 0.00 0.13 -0.04 2.70 2.82 3djuB1 GLY 117 H 0.06 0.38 -0.14 -0.55 8.43 8.19 3djuB1 GLY 117 HA2 0.04 -0.04 0.57 -0.51 4.01 4.07 3djuB1 GLY 117 HA3 0.06 0.33 0.46 -0.51 4.01 4.34 3djuB1 SER 118 H 0.02 0.04 0.18 -0.55 8.46 8.15 3djuB1 SER 118 HA 0.01 0.08 0.64 -0.75 4.49 4.46 3djuB1 SER 118 HB2 -0.03 0.10 -0.04 -0.04 3.95 3.95 3djuB1 SER 118 HB3 -0.00 -0.00 0.11 -0.04 3.93 4.00 3djuB1 ILE 119 H -0.01 0.09 0.15 -0.55 8.25 7.93 3djuB1 ILE 119 HA 0.04 0.25 0.73 -0.75 4.18 4.44 3djuB1 ILE 119 HB -0.03 -0.06 0.15 -0.04 1.89 1.90 3djuB1 ILE 119 HG12 0.00 -0.02 0.09 -0.04 1.49 1.52 3djuB1 ILE 119 HG13 -0.06 -0.03 0.01 -0.04 1.21 1.09 3djuB1 ILE 119 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3djuB1 ILE 119 HD13 0.10 0.02 -0.11 -0.04 0.88 0.86 3djuB1 CYS 120 H -0.42 0.70 0.35 -0.55 8.50 8.58 3djuB1 CYS 120 HA -0.15 0.15 0.96 -0.75 4.58 4.79 3djuB1 CYS 120 HB2 -1.10 -0.04 0.00 -0.04 2.97 1.79 3djuB1 CYS 120 HB3 -0.20 0.03 0.04 -0.04 2.97 2.80 3djuB1 VAL 121 H -0.05 0.17 0.12 -0.55 8.24 7.93 3djuB1 VAL 121 HA 0.04 0.16 0.96 -0.75 4.13 4.53 3djuB1 VAL 121 HB 0.01 -0.02 0.10 -0.04 2.12 2.16 3djuB1 VAL 121 HG13 0.05 0.03 -0.27 -0.04 0.97 0.74 3djuB1 VAL 121 HG23 0.00 0.00 -0.07 -0.04 0.95 0.84 3djuB1 LEU 122 H 0.12 0.60 0.29 -0.55 8.37 8.83 3djuB1 LEU 122 HA 0.11 0.12 0.77 -0.75 4.35 4.60 3djuB1 LEU 122 HB2 0.13 0.01 -0.00 -0.04 1.64 1.74 3djuB1 LEU 122 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.62 3djuB1 LEU 122 HG 0.16 -0.03 -0.20 -0.04 1.64 1.53 3djuB1 LEU 122 HD13 -0.36 0.01 -0.17 -0.04 0.93 0.36 3djuB1 LEU 122 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.70 3djuB1 TYR 123 H 0.20 0.44 0.21 -0.55 8.29 8.59 3djuB1 TYR 123 HA 0.07 0.16 0.79 -0.75 4.56 4.82 3djuB1 TYR 123 HB2 0.08 0.06 -0.23 -0.04 3.06 2.93 3djuB1 TYR 123 HB3 0.10 -0.12 0.06 -0.04 2.98 2.97 3djuB1 TYR 123 HD2 0.09 -0.03 -0.30 -0.04 7.15 6.87 3djuB1 TYR 123 HE2 0.11 -0.03 -0.18 -0.04 6.85 6.70 3djuB1 GLU 124 H -0.26 0.30 0.16 -0.55 8.60 8.26 3djuB1 GLU 124 HA -0.03 0.39 0.44 -0.75 4.29 4.34 3djuB1 GLU 124 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 3djuB1 GLU 124 HB3 0.00 0.01 0.06 -0.04 1.99 2.03 3djuB1 GLU 124 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.22 3djuB1 GLU 124 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.10 3djuB1 GLU 125 H 0.01 0.66 0.27 -0.55 8.60 8.99 3djuB1 GLU 125 HA -0.10 0.07 0.62 -0.75 4.29 4.13 3djuB1 GLU 125 HB2 -0.36 -0.02 -0.17 -0.04 2.09 1.51 3djuB1 GLU 125 HB3 0.20 -0.03 -0.04 -0.04 1.99 2.08 3djuB1 GLU 125 HG2 0.11 -0.05 0.00 -0.04 2.34 2.36 3djuB1 GLU 125 HG3 0.10 0.20 0.01 -0.04 2.34 2.62 3djuB1 ALA 126 H -0.02 0.09 0.13 -0.55 8.40 8.06 3djuB1 ALA 126 HA -0.13 0.15 0.64 -0.75 4.34 4.25 3djuB1 ALA 126 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 3djuB1 PRO 127 HA -0.29 0.13 0.28 -0.51 4.44 4.05 3djuB1 PRO 127 HB2 -0.24 -0.01 0.07 -0.04 2.28 2.06 3djuB1 PRO 127 HB3 -0.48 0.06 0.06 -0.04 2.02 1.61 3djuB1 PRO 127 HG2 -0.41 0.03 0.07 -0.04 2.03 1.68 3djuB1 PRO 127 HG3 -1.50 0.11 0.05 -0.04 2.03 0.64 3djuB1 PRO 127 HD2 -0.24 0.06 0.16 -0.04 3.68 3.62 3djuB1 PRO 127 HD3 -0.35 0.19 0.27 -0.04 3.65 3.72