============================================================================= 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 11 1.000 -21.531 14.843 -6.104 -99.200 -91.000 HIS 15 0.900 -18.033 21.293 -13.659 -99.200 -91.000 HIS 17 0.900 -24.498 24.003 -18.030 -99.200 -91.000 HIS 19 0.900 -19.774 17.406 -16.488 -99.200 -91.000 PHE 21 1.000 -19.102 16.000 -10.442 -99.200 -91.000 PHE 22 1.000 -20.151 7.307 -11.746 -99.200 -91.000 TYR 35 0.840 -18.090 -1.923 13.658 -99.200 -91.000 PHE 39 1.000 -18.781 -1.714 4.801 -99.200 -91.000 HIS 55 0.900 -30.892 17.596 -7.212 -99.200 -91.000 PHE 62 1.000 -17.307 23.885 -4.466 -99.200 -91.000 TRP 73 1.040 -17.341 22.258 -0.181 -99.200 -91.000 TRP6 73 1.020 -19.161 20.776 0.066 -99.200 -91.000 TYR 85 0.840 -10.953 6.432 19.858 -99.200 -91.000 TRP 94 1.040 -13.356 7.838 -10.312 -99.200 -91.000 TRP6 94 1.020 -11.602 7.407 -11.831 -99.200 -91.000 TRP 105 1.040 -5.697 14.384 3.394 -99.200 -91.000 TRP6 105 1.020 -7.650 13.993 2.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj6A1 MET 1 HA 0.02 -0.08 0.20 -0.75 4.52 3.90 2dj6A1 MET 1 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 2dj6A1 MET 1 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 2dj6A1 MET 1 HG2 0.02 0.09 -0.31 -0.04 2.63 2.39 2dj6A1 MET 1 HG3 0.02 -0.02 0.00 -0.04 2.56 2.52 2dj6A1 MET 1 HE3 0.01 -0.02 -0.20 -0.04 2.10 1.86 2dj6A1 LYS 2 H 0.02 0.15 0.12 -0.55 8.42 8.15 2dj6A1 LYS 2 HA 0.02 0.19 0.91 -0.75 4.32 4.68 2dj6A1 LYS 2 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 2dj6A1 LYS 2 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 2dj6A1 LYS 2 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.41 2dj6A1 LYS 2 HG3 0.02 0.13 -0.23 -0.04 1.46 1.34 2dj6A1 LYS 2 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.61 2dj6A1 LYS 2 HD3 0.03 0.02 -0.07 -0.04 1.68 1.61 2dj6A1 LYS 2 HE2 0.02 0.08 -0.13 -0.04 2.99 2.92 2dj6A1 LYS 2 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 2dj6A1 SER 3 H 0.02 0.28 0.20 -0.55 8.46 8.41 2dj6A1 SER 3 HA 0.03 0.15 0.97 -0.75 4.49 4.89 2dj6A1 SER 3 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 2dj6A1 SER 3 HB3 0.02 0.00 -0.06 -0.04 3.93 3.85 2dj6A1 ARG 4 H 0.05 0.26 0.19 -0.55 8.46 8.41 2dj6A1 ARG 4 HA 0.04 0.29 0.96 -0.75 4.34 4.88 2dj6A1 ARG 4 HB2 0.07 -0.02 -0.18 -0.04 1.90 1.74 2dj6A1 ARG 4 HB3 0.06 -0.01 -0.30 -0.04 1.80 1.51 2dj6A1 ARG 4 HG2 0.05 -0.08 -0.22 -0.04 1.67 1.39 2dj6A1 ARG 4 HG3 0.07 0.00 -0.11 -0.04 1.67 1.59 2dj6A1 ARG 4 HD2 0.06 0.01 -0.15 -0.04 3.22 3.10 2dj6A1 ARG 4 HD3 0.08 -0.04 -0.21 -0.04 3.22 3.01 2dj6A1 ILE 5 H 0.06 0.51 0.35 -0.55 8.25 8.61 2dj6A1 ILE 5 HA 0.15 0.16 0.96 -0.75 4.18 4.70 2dj6A1 ILE 5 HB 0.10 0.02 0.08 -0.04 1.89 2.06 2dj6A1 ILE 5 HG12 0.03 0.07 0.10 -0.04 1.49 1.64 2dj6A1 ILE 5 HG13 0.09 -0.06 -0.00 -0.04 1.21 1.20 2dj6A1 ILE 5 HG23 -0.12 0.02 0.03 -0.04 0.93 0.82 2dj6A1 ILE 5 HD13 0.01 0.04 -0.14 -0.04 0.88 0.75 2dj6A1 ILE 6 H 0.29 0.21 0.22 -0.55 8.25 8.42 2dj6A1 ILE 6 HA 0.14 0.45 1.20 -0.75 4.18 5.22 2dj6A1 ILE 6 HB 0.11 -0.02 0.04 -0.04 1.89 1.98 2dj6A1 ILE 6 HG12 0.11 0.02 -0.26 -0.04 1.49 1.32 2dj6A1 ILE 6 HG13 0.12 -0.04 -0.39 -0.04 1.21 0.85 2dj6A1 ILE 6 HG23 0.11 0.00 -0.21 -0.04 0.93 0.78 2dj6A1 ILE 6 HD13 0.09 0.00 -0.12 -0.04 0.88 0.81 2dj6A1 VAL 7 H 0.13 0.52 0.34 -0.55 8.24 8.67 2dj6A1 VAL 7 HA 0.06 0.17 0.96 -0.75 4.13 4.56 2dj6A1 VAL 7 HB 0.09 0.05 -0.02 -0.04 2.12 2.20 2dj6A1 VAL 7 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 2dj6A1 VAL 7 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 2dj6A1 ARG 8 H 0.05 0.20 0.20 -0.55 8.46 8.36 2dj6A1 ARG 8 HA 0.14 0.39 1.21 -0.75 4.34 5.32 2dj6A1 ARG 8 HB2 0.05 -0.05 0.15 -0.04 1.90 2.01 2dj6A1 ARG 8 HB3 0.11 0.06 0.04 -0.04 1.80 1.97 2dj6A1 ARG 8 HG2 0.12 0.04 -0.04 -0.04 1.67 1.75 2dj6A1 ARG 8 HG3 0.07 -0.09 -0.22 -0.04 1.67 1.39 2dj6A1 ARG 8 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 2dj6A1 ARG 8 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2dj6A1 THR 9 H 0.17 0.70 0.41 -0.55 8.28 9.02 2dj6A1 THR 9 HA 0.11 0.17 0.84 -0.75 4.39 4.75 2dj6A1 THR 9 HB 0.12 -0.01 -0.16 -0.04 4.32 4.23 2dj6A1 THR 9 HG23 0.20 0.01 -0.19 -0.04 1.22 1.19 2dj6A1 SER 10 H 0.13 0.28 0.25 -0.55 8.46 8.58 2dj6A1 SER 10 HA 0.01 0.24 0.90 -0.75 4.49 4.88 2dj6A1 SER 10 HB2 0.04 0.03 -0.05 -0.04 3.95 3.93 2dj6A1 SER 10 HB3 0.03 -0.07 0.00 -0.04 3.93 3.85 2dj6A1 PHE 11 H -0.32 0.55 0.42 -0.55 8.34 8.44 2dj6A1 PHE 11 HA -0.00 0.11 0.66 -0.75 4.62 4.64 2dj6A1 PHE 11 HB2 -0.03 0.03 0.14 -0.04 3.15 3.26 2dj6A1 PHE 11 HB3 0.01 0.06 -0.14 -0.04 3.06 2.94 2dj6A1 PHE 11 HD2 0.01 0.07 -0.36 -0.04 7.28 6.97 2dj6A1 PHE 11 HE2 -0.23 -0.01 -0.19 -0.04 7.38 6.91 2dj6A1 PHE 11 HZ -0.46 -0.02 -0.15 -0.04 7.32 6.65 2dj6A1 ASP 12 H 0.20 0.15 0.28 -0.55 8.40 8.48 2dj6A1 ASP 12 HA 0.03 0.38 1.23 -0.75 4.63 5.51 2dj6A1 ASP 12 HB2 0.12 -0.05 0.14 -0.04 2.71 2.88 2dj6A1 ASP 12 HB3 0.05 0.05 0.06 -0.04 2.70 2.82 2dj6A1 ALA 13 H 0.10 0.59 0.41 -0.55 8.40 8.95 2dj6A1 ALA 13 HA 0.06 0.01 0.57 -0.75 4.34 4.23 2dj6A1 ALA 13 HB3 0.13 0.09 0.05 -0.04 1.41 1.64 2dj6A1 ALA 14 H -0.04 0.62 0.38 -0.55 8.40 8.82 2dj6A1 ALA 14 HA -0.19 -0.17 1.20 -0.75 4.34 4.42 2dj6A1 ALA 14 HB3 -0.20 0.05 -0.07 -0.04 1.41 1.16 2dj6A1 HIS 15 H 0.10 0.32 0.18 -0.55 8.41 8.46 2dj6A1 HIS 15 HA 0.01 0.02 0.48 -0.75 4.63 4.38 2dj6A1 HIS 15 HB2 -0.04 -0.03 0.17 -0.04 3.26 3.33 2dj6A1 HIS 15 HB3 -0.06 0.02 -0.07 -0.04 3.20 3.04 2dj6A1 HIS 15 HD2 -0.15 0.08 0.72 -0.04 6.97 7.58 2dj6A1 HIS 15 HE1 0.05 -0.09 -0.02 -0.04 7.75 7.64 2dj6A1 ALA 16 H 0.02 0.26 0.05 -0.55 8.40 8.18 2dj6A1 ALA 16 HA 0.01 0.24 1.01 -0.75 4.34 4.84 2dj6A1 ALA 16 HB3 0.03 0.05 -0.04 -0.04 1.41 1.41 2dj6A1 HIS 27 HA 0.09 -0.09 0.34 -0.75 4.63 4.22 2dj6A1 HIS 27 HB2 0.11 -0.02 0.18 -0.04 3.26 3.49 2dj6A1 HIS 27 HB3 0.10 0.00 0.21 -0.04 3.20 3.47 2dj6A1 HIS 27 HD2 0.04 0.00 0.04 -0.04 6.97 7.01 2dj6A1 HIS 27 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.65 2dj6A1 GLY 28 H -0.13 -0.07 0.36 -0.55 8.43 8.04 2dj6A1 GLY 28 HA2 -0.04 -0.04 0.11 -0.51 4.01 3.53 2dj6A1 GLY 28 HA3 -0.02 0.17 0.84 -0.51 4.01 4.49 2dj6A1 HIS 29 H -0.09 0.60 0.45 -0.55 8.41 8.83 2dj6A1 HIS 29 HA -0.19 0.22 1.00 -0.75 4.63 4.91 2dj6A1 HIS 29 HB2 -0.80 -0.02 -0.00 -0.04 3.26 2.40 2dj6A1 HIS 29 HB3 -0.45 -0.03 0.09 -0.04 3.20 2.76 2dj6A1 HIS 29 HD2 -0.05 -0.05 -0.98 -0.04 6.97 5.85 2dj6A1 HIS 29 HE1 0.16 -0.04 -0.07 -0.04 7.75 7.76 2dj6A1 THR 30 H -0.24 0.14 0.22 -0.55 8.28 7.84 2dj6A1 THR 30 HA -0.27 0.16 0.89 -0.75 4.39 4.41 2dj6A1 THR 30 HB -0.26 -0.06 0.15 -0.04 4.32 4.11 2dj6A1 THR 30 HG23 -0.67 0.00 -0.16 -0.04 1.22 0.35 2dj6A1 PHE 31 H -0.44 0.93 0.48 -0.55 8.34 8.75 2dj6A1 PHE 31 HA -0.29 0.36 1.17 -0.75 4.62 5.10 2dj6A1 PHE 31 HB2 -1.81 0.02 0.14 -0.04 3.15 1.46 2dj6A1 PHE 31 HB3 -0.67 -0.03 -0.06 -0.04 3.06 2.26 2dj6A1 PHE 31 HD2 -0.31 0.06 -0.19 -0.04 7.28 6.80 2dj6A1 PHE 31 HE2 -0.16 -0.02 -0.12 -0.04 7.38 7.03 2dj6A1 PHE 31 HZ -0.45 -0.01 -0.12 -0.04 7.32 6.70 2dj6A1 PHE 32 H 0.23 0.66 0.40 -0.55 8.34 9.07 2dj6A1 PHE 32 HA 0.08 0.22 1.06 -0.75 4.62 5.23 2dj6A1 PHE 32 HB2 0.21 -0.05 0.24 -0.04 3.15 3.52 2dj6A1 PHE 32 HB3 0.08 0.01 0.06 -0.04 3.06 3.17 2dj6A1 PHE 32 HD2 0.01 0.15 0.02 -0.04 7.28 7.42 2dj6A1 PHE 32 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.11 2dj6A1 PHE 32 HZ -0.06 -0.03 -0.08 -0.04 7.32 7.11 2dj6A1 LEU 33 H 0.23 0.69 0.32 -0.55 8.37 9.07 2dj6A1 LEU 33 HA 0.27 0.31 1.16 -0.75 4.35 5.34 2dj6A1 LEU 33 HB2 0.30 -0.03 -0.09 -0.04 1.64 1.78 2dj6A1 LEU 33 HB3 0.25 -0.05 0.00 -0.04 1.64 1.81 2dj6A1 LEU 33 HG 0.19 -0.01 -0.37 -0.04 1.64 1.41 2dj6A1 LEU 33 HD13 0.20 0.03 -0.05 -0.04 0.93 1.06 2dj6A1 LEU 33 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.93 2dj6A1 GLU 34 H 0.22 0.67 0.42 -0.55 8.60 9.37 2dj6A1 GLU 34 HA 0.17 0.30 1.09 -0.75 4.29 5.10 2dj6A1 GLU 34 HB2 0.24 0.01 -0.07 -0.04 2.09 2.24 2dj6A1 GLU 34 HB3 0.23 -0.06 0.16 -0.04 1.99 2.28 2dj6A1 GLU 34 HG2 0.15 -0.03 -0.35 -0.04 2.34 2.06 2dj6A1 GLU 34 HG3 0.14 0.02 -0.11 -0.04 2.34 2.35 2dj6A1 VAL 35 H 0.14 0.62 0.33 -0.55 8.24 8.78 2dj6A1 VAL 35 HA 0.14 0.29 1.18 -0.75 4.13 4.99 2dj6A1 VAL 35 HB 0.11 -0.04 0.14 -0.04 2.12 2.29 2dj6A1 VAL 35 HG13 0.08 0.00 -0.16 -0.04 0.97 0.86 2dj6A1 VAL 35 HG23 0.13 -0.01 -0.16 -0.04 0.95 0.87 2dj6A1 ALA 36 H 0.14 0.66 0.36 -0.55 8.40 9.02 2dj6A1 ALA 36 HA 0.11 0.34 1.07 -0.75 4.34 5.10 2dj6A1 ALA 36 HB3 0.11 -0.03 0.00 -0.04 1.41 1.45 2dj6A1 ILE 37 H 0.08 0.66 0.33 -0.55 8.25 8.78 2dj6A1 ILE 37 HA 0.04 0.16 1.06 -0.75 4.18 4.70 2dj6A1 ILE 37 HB 0.05 -0.08 0.12 -0.04 1.89 1.94 2dj6A1 ILE 37 HG12 0.07 -0.04 -0.29 -0.04 1.49 1.19 2dj6A1 ILE 37 HG13 0.04 -0.00 -0.12 -0.04 1.21 1.08 2dj6A1 ILE 37 HG23 0.02 0.03 -0.22 -0.04 0.93 0.72 2dj6A1 ILE 37 HD13 0.01 0.03 -0.17 -0.04 0.88 0.70 2dj6A1 GLU 38 H 0.04 0.62 0.36 -0.55 8.60 9.07 2dj6A1 GLU 38 HA 0.04 0.24 0.99 -0.75 4.29 4.80 2dj6A1 GLU 38 HB2 0.06 -0.09 0.01 -0.04 2.09 2.02 2dj6A1 GLU 38 HB3 0.04 0.01 0.09 -0.04 1.99 2.08 2dj6A1 GLU 38 HG2 0.03 0.03 -0.05 -0.04 2.34 2.30 2dj6A1 GLU 38 HG3 0.04 0.07 0.06 -0.04 2.34 2.46 2dj6A1 GLY 39 H 0.02 0.65 0.45 -0.55 8.43 9.01 2dj6A1 GLY 39 HA2 0.02 0.07 0.49 -0.51 4.01 4.09 2dj6A1 GLY 39 HA3 0.02 0.13 0.48 -0.51 4.01 4.12 2dj6A1 GLU 40 H -0.00 0.22 0.21 -0.55 8.60 8.48 2dj6A1 GLU 40 HA -0.01 0.10 0.74 -0.75 4.29 4.36 2dj6A1 GLU 40 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 2dj6A1 GLU 40 HB3 -0.04 0.04 0.00 -0.04 1.99 1.95 2dj6A1 GLU 40 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2dj6A1 GLU 40 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2dj6A1 ILE 41 H -0.03 0.13 0.09 -0.55 8.25 7.89 2dj6A1 ILE 41 HA -0.08 0.11 0.22 -0.75 4.18 3.68 2dj6A1 ILE 41 HB -0.03 0.00 0.09 -0.04 1.89 1.92 2dj6A1 ILE 41 HG12 -0.01 -0.03 -0.21 -0.04 1.49 1.20 2dj6A1 ILE 41 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.10 2dj6A1 ILE 41 HG23 -0.03 -0.03 -0.37 -0.04 0.93 0.46 2dj6A1 ILE 41 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2dj6A1 LYS 42 H -0.23 0.74 0.18 -0.55 8.42 8.56 2dj6A1 LYS 42 HA -0.13 0.09 0.84 -0.75 4.32 4.37 2dj6A1 LYS 42 HB2 -0.27 0.15 0.10 -0.04 1.87 1.81 2dj6A1 LYS 42 HB3 -0.19 -0.04 -0.01 -0.04 1.79 1.50 2dj6A1 LYS 42 HG2 -0.13 -0.02 -0.54 -0.04 1.46 0.73 2dj6A1 LYS 42 HG3 -0.17 0.03 -0.07 -0.04 1.46 1.21 2dj6A1 LYS 42 HD2 -0.13 -0.03 0.01 -0.04 1.69 1.50 2dj6A1 LYS 42 HD3 -0.10 0.04 0.03 -0.04 1.68 1.61 2dj6A1 LYS 42 HE2 -0.09 -0.01 -0.07 -0.04 2.99 2.78 2dj6A1 LYS 42 HE3 -0.14 0.01 -0.03 -0.04 2.99 2.79 2dj6A1 ASN 43 H -0.10 0.18 0.12 -0.55 8.53 8.18 2dj6A1 ASN 43 HA -0.04 0.03 0.33 -0.75 4.76 4.32 2dj6A1 ASN 43 HB2 -0.11 -0.02 -0.08 -0.04 2.88 2.63 2dj6A1 ASN 43 HB3 -0.23 0.19 0.10 -0.04 2.79 2.81 2dj6A1 ASN 43 HD21 0.09 -0.01 0.04 -0.04 7.03 7.10 2dj6A1 ASN 43 HD22 0.11 0.02 0.03 -0.04 7.74 7.86 2dj6A1 GLY 44 H -0.06 0.04 -0.45 -0.55 8.43 7.41 2dj6A1 GLY 44 HA2 0.01 -0.01 0.18 -0.51 4.01 3.69 2dj6A1 GLY 44 HA3 0.07 0.11 0.38 -0.51 4.01 4.07 2dj6A1 TYR 45 H -0.24 0.61 -0.37 -0.55 8.29 7.73 2dj6A1 TYR 45 HA -0.07 0.09 0.59 -0.75 4.56 4.41 2dj6A1 TYR 45 HB2 -0.18 -0.10 -0.02 -0.04 3.06 2.72 2dj6A1 TYR 45 HB3 -0.09 0.10 -0.31 -0.04 2.98 2.64 2dj6A1 TYR 45 HD2 -0.08 0.01 -0.43 -0.04 7.15 6.61 2dj6A1 TYR 45 HE2 -0.04 -0.05 -0.07 -0.04 6.85 6.66 2dj6A1 VAL 46 H 0.02 0.10 0.05 -0.55 8.24 7.86 2dj6A1 VAL 46 HA -0.06 0.33 0.42 -0.75 4.13 4.06 2dj6A1 VAL 46 HB -0.02 -0.11 0.06 -0.04 2.12 2.01 2dj6A1 VAL 46 HG13 0.01 0.02 -0.28 -0.04 0.97 0.68 2dj6A1 VAL 46 HG23 -0.00 -0.00 -0.31 -0.04 0.95 0.59 2dj6A1 MET 47 H 0.05 0.18 0.07 -0.55 8.47 8.22 2dj6A1 MET 47 HA 0.24 0.14 0.46 -0.75 4.52 4.60 2dj6A1 MET 47 HB2 0.06 0.17 0.01 -0.04 2.15 2.35 2dj6A1 MET 47 HB3 0.03 -0.05 -0.30 -0.04 2.03 1.67 2dj6A1 MET 47 HG2 0.02 -0.07 -0.33 -0.04 2.63 2.20 2dj6A1 MET 47 HG3 0.04 -0.06 -0.10 -0.04 2.56 2.40 2dj6A1 MET 47 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.02 2dj6A1 ASP 48 H 0.08 0.20 0.08 -0.55 8.40 8.22 2dj6A1 ASP 48 HA -0.34 0.07 0.45 -0.75 4.63 4.06 2dj6A1 ASP 48 HB2 -0.15 0.14 0.14 -0.04 2.71 2.80 2dj6A1 ASP 48 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.80 2dj6A1 PHE 49 H -0.17 0.19 0.24 -0.55 8.34 8.05 2dj6A1 PHE 49 HA 0.01 0.11 0.37 -0.75 4.62 4.36 2dj6A1 PHE 49 HB2 -0.03 -0.05 0.18 -0.04 3.15 3.21 2dj6A1 PHE 49 HB3 0.00 0.05 -0.01 -0.04 3.06 3.06 2dj6A1 PHE 49 HD2 0.00 -0.01 0.06 -0.04 7.28 7.29 2dj6A1 PHE 49 HE2 0.02 -0.03 0.10 -0.04 7.38 7.43 2dj6A1 PHE 49 HZ 0.03 0.02 0.10 -0.04 7.32 7.43 2dj6A1 LEU 50 H 0.11 0.08 -0.11 -0.55 8.37 7.90 2dj6A1 LEU 50 HA 0.07 0.11 0.41 -0.75 4.35 4.19 2dj6A1 LEU 50 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 2dj6A1 LEU 50 HB3 0.03 0.07 -0.01 -0.04 1.64 1.70 2dj6A1 LEU 50 HG 0.07 -0.08 0.06 -0.04 1.64 1.65 2dj6A1 LEU 50 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2dj6A1 LEU 50 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 2dj6A1 GLU 51 H 0.02 0.02 -0.31 -0.55 8.60 7.79 2dj6A1 GLU 51 HA 0.02 0.07 0.37 -0.75 4.29 4.00 2dj6A1 GLU 51 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 2dj6A1 GLU 51 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 2dj6A1 GLU 51 HG2 0.02 0.05 0.05 -0.04 2.34 2.41 2dj6A1 GLU 51 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 2dj6A1 LEU 52 H 0.05 0.50 -0.08 -0.55 8.37 8.30 2dj6A1 LEU 52 HA 0.04 0.05 0.31 -0.75 4.35 4.00 2dj6A1 LEU 52 HB2 0.07 0.02 -0.00 -0.04 1.64 1.68 2dj6A1 LEU 52 HB3 0.12 0.09 0.03 -0.04 1.64 1.84 2dj6A1 LEU 52 HG 0.09 -0.03 -0.21 -0.04 1.64 1.44 2dj6A1 LEU 52 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2dj6A1 LEU 52 HD23 0.11 0.00 -0.15 -0.04 0.89 0.81 2dj6A1 ARG 53 H 0.09 0.50 -0.32 -0.55 8.46 8.18 2dj6A1 ARG 53 HA 0.07 -0.03 0.38 -0.75 4.34 4.00 2dj6A1 ARG 53 HB2 0.08 0.03 0.10 -0.04 1.90 2.07 2dj6A1 ARG 53 HB3 0.06 0.09 0.11 -0.04 1.80 2.02 2dj6A1 ARG 53 HG2 0.05 0.00 -0.10 -0.04 1.67 1.58 2dj6A1 ARG 53 HG3 0.06 -0.05 0.05 -0.04 1.67 1.69 2dj6A1 ARG 53 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.19 2dj6A1 ARG 53 HD3 0.04 0.00 0.02 -0.04 3.22 3.24 2dj6A1 LYS 54 H 0.04 0.58 -0.15 -0.55 8.42 8.33 2dj6A1 LYS 54 HA 0.03 -0.02 0.45 -0.75 4.32 4.02 2dj6A1 LYS 54 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 2dj6A1 LYS 54 HB3 0.02 0.16 0.23 -0.04 1.79 2.16 2dj6A1 LYS 54 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 2dj6A1 LYS 54 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 2dj6A1 LYS 54 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2dj6A1 LYS 54 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.60 2dj6A1 LYS 54 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2dj6A1 LYS 54 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2dj6A1 ILE 55 H 0.02 0.54 -0.05 -0.55 8.25 8.21 2dj6A1 ILE 55 HA -0.00 0.04 0.38 -0.75 4.18 3.84 2dj6A1 ILE 55 HB 0.02 0.09 0.16 -0.04 1.89 2.12 2dj6A1 ILE 55 HG12 -0.01 0.01 0.01 -0.04 1.49 1.47 2dj6A1 ILE 55 HG13 0.01 0.04 -0.01 -0.04 1.21 1.20 2dj6A1 ILE 55 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.68 2dj6A1 ILE 55 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 2dj6A1 VAL 56 H 0.04 0.67 -0.02 -0.55 8.24 8.37 2dj6A1 VAL 56 HA 0.03 0.01 0.36 -0.75 4.13 3.78 2dj6A1 VAL 56 HB 0.07 0.07 0.07 -0.04 2.12 2.28 2dj6A1 VAL 56 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.84 2dj6A1 VAL 56 HG23 0.06 0.05 -0.01 -0.04 0.95 1.01 2dj6A1 GLU 57 H 0.04 0.66 -0.20 -0.55 8.60 8.55 2dj6A1 GLU 57 HA 0.04 -0.05 0.46 -0.75 4.29 3.99 2dj6A1 GLU 57 HB2 0.04 0.29 0.22 -0.04 2.09 2.59 2dj6A1 GLU 57 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2dj6A1 GLU 57 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 2dj6A1 GLU 57 HG3 0.06 -0.08 0.04 -0.04 2.34 2.33 2dj6A1 GLU 58 H 0.01 0.52 -0.28 -0.55 8.60 8.31 2dj6A1 GLU 58 HA 0.01 0.01 0.46 -0.75 4.29 4.01 2dj6A1 GLU 58 HB2 -0.01 0.20 0.18 -0.04 2.09 2.43 2dj6A1 GLU 58 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 2dj6A1 GLU 58 HG2 0.00 -0.09 0.04 -0.04 2.34 2.25 2dj6A1 GLU 58 HG3 0.01 0.39 0.10 -0.04 2.34 2.81 2dj6A1 ILE 59 H 0.00 0.41 -0.18 -0.55 8.25 7.93 2dj6A1 ILE 59 HA 0.04 0.07 0.41 -0.75 4.18 3.94 2dj6A1 ILE 59 HB 0.02 0.10 0.16 -0.04 1.89 2.12 2dj6A1 ILE 59 HG12 -0.10 -0.02 -0.07 -0.04 1.49 1.25 2dj6A1 ILE 59 HG13 -0.04 0.26 0.03 -0.04 1.21 1.43 2dj6A1 ILE 59 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2dj6A1 ILE 59 HD13 -0.09 0.01 -0.28 -0.04 0.88 0.48 2dj6A1 THR 60 H -0.01 0.66 0.03 -0.55 8.28 8.40 2dj6A1 THR 60 HA -0.35 0.03 0.41 -0.75 4.39 3.73 2dj6A1 THR 60 HB -0.56 -0.08 0.00 -0.04 4.32 3.63 2dj6A1 THR 60 HG23 0.03 0.08 -0.03 -0.04 1.22 1.26 2dj6A1 LYS 61 H -0.04 0.43 -0.49 -0.55 8.42 7.77 2dj6A1 LYS 61 HA -0.08 -0.04 0.42 -0.75 4.32 3.86 2dj6A1 LYS 61 HB2 -0.01 0.37 0.27 -0.04 1.87 2.46 2dj6A1 LYS 61 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.74 2dj6A1 LYS 61 HG2 -0.00 -0.07 0.10 -0.04 1.46 1.44 2dj6A1 LYS 61 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 2dj6A1 LYS 61 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2dj6A1 LYS 61 HD3 -0.02 -0.01 0.12 -0.04 1.68 1.72 2dj6A1 LYS 61 HE2 0.04 -0.03 0.03 -0.04 2.99 2.98 2dj6A1 LYS 61 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 2dj6A1 GLU 62 H -0.02 0.36 -0.57 -0.55 8.60 7.82 2dj6A1 GLU 62 HA -0.03 0.08 0.52 -0.75 4.29 4.11 2dj6A1 GLU 62 HB2 0.21 0.22 0.08 -0.04 2.09 2.57 2dj6A1 GLU 62 HB3 0.10 -0.08 0.05 -0.04 1.99 2.02 2dj6A1 GLU 62 HG2 0.05 -0.06 0.00 -0.04 2.34 2.29 2dj6A1 GLU 62 HG3 0.05 0.16 0.04 -0.04 2.34 2.55 2dj6A1 LEU 63 H -0.25 0.35 -0.28 -0.55 8.37 7.64 2dj6A1 LEU 63 HA -0.25 0.07 0.76 -0.75 4.35 4.17 2dj6A1 LEU 63 HB2 -0.90 0.09 0.09 -0.04 1.64 0.87 2dj6A1 LEU 63 HB3 -0.46 -0.11 -0.04 -0.04 1.64 0.99 2dj6A1 LEU 63 HG -0.34 0.10 -0.07 -0.04 1.64 1.29 2dj6A1 LEU 63 HD13 -0.45 -0.03 -0.09 -0.04 0.93 0.32 2dj6A1 LEU 63 HD23 -0.73 0.01 -0.13 -0.04 0.89 0.00 2dj6A1 ASP 64 H -0.26 0.41 0.03 -0.55 8.40 8.03 2dj6A1 ASP 64 HA -0.07 -0.02 0.48 -0.75 4.63 4.26 2dj6A1 ASP 64 HB2 -0.25 0.12 0.21 -0.04 2.71 2.75 2dj6A1 ASP 64 HB3 -0.82 -0.00 0.02 -0.04 2.70 1.85 2dj6A1 HIS 65 H 0.02 0.53 0.31 -0.55 8.41 8.73 2dj6A1 HIS 65 HA 0.03 -0.12 0.23 -0.75 4.63 4.02 2dj6A1 HIS 65 HB2 0.00 -0.02 0.19 -0.04 3.26 3.40 2dj6A1 HIS 65 HB3 0.02 -0.08 0.06 -0.04 3.20 3.16 2dj6A1 HIS 65 HD2 0.03 -0.07 -0.05 -0.04 6.97 6.84 2dj6A1 HIS 65 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 2dj6A1 ARG 66 H -0.00 0.29 0.07 -0.55 8.46 8.27 2dj6A1 ARG 66 HA 0.03 0.14 0.83 -0.75 4.34 4.58 2dj6A1 ARG 66 HB2 -0.06 0.24 -0.34 -0.04 1.90 1.70 2dj6A1 ARG 66 HB3 -0.07 -0.02 -0.08 -0.04 1.80 1.59 2dj6A1 ARG 66 HG2 -0.03 -0.12 -0.05 -0.04 1.67 1.43 2dj6A1 ARG 66 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 2dj6A1 ARG 66 HD2 -0.06 0.07 -0.01 -0.04 3.22 3.18 2dj6A1 ARG 66 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2dj6A1 ASN 67 H 0.00 0.22 0.09 -0.55 8.53 8.29 2dj6A1 ASN 67 HA -0.00 0.20 0.85 -0.75 4.76 5.04 2dj6A1 ASN 67 HB2 0.01 0.05 0.09 -0.04 2.88 2.99 2dj6A1 ASN 67 HB3 0.02 -0.00 0.22 -0.04 2.79 2.99 2dj6A1 ASN 67 HD21 0.09 0.01 -0.08 -0.04 7.03 7.00 2dj6A1 ASN 67 HD22 0.04 0.03 -0.04 -0.04 7.74 7.73 2dj6A1 LEU 68 H -0.03 0.51 0.23 -0.55 8.37 8.53 2dj6A1 LEU 68 HA 0.01 0.06 0.33 -0.75 4.35 4.00 2dj6A1 LEU 68 HB2 -0.06 0.01 0.10 -0.04 1.64 1.66 2dj6A1 LEU 68 HB3 -0.28 -0.05 0.03 -0.04 1.64 1.30 2dj6A1 LEU 68 HG -0.09 0.13 0.13 -0.04 1.64 1.77 2dj6A1 LEU 68 HD13 -0.29 -0.02 -0.15 -0.04 0.93 0.44 2dj6A1 LEU 68 HD23 -0.20 0.01 -0.01 -0.04 0.89 0.64 2dj6A1 ASN 69 H 0.05 0.11 -0.32 -0.55 8.53 7.82 2dj6A1 ASN 69 HA 0.08 0.12 0.38 -0.75 4.76 4.59 2dj6A1 ASN 69 HB2 0.06 -0.06 0.03 -0.04 2.88 2.87 2dj6A1 ASN 69 HB3 0.05 0.06 -0.01 -0.04 2.79 2.84 2dj6A1 ASN 69 HD21 0.03 0.03 0.05 -0.04 7.03 7.10 2dj6A1 ASN 69 HD22 0.08 -0.04 -0.02 -0.04 7.74 7.71 2dj6A1 ASN 70 H 0.04 0.59 -0.37 -0.55 8.53 8.24 2dj6A1 ASN 70 HA 0.02 0.15 0.76 -0.75 4.76 4.94 2dj6A1 ASN 70 HB2 0.00 -0.03 0.08 -0.04 2.88 2.89 2dj6A1 ASN 70 HB3 0.01 -0.06 0.07 -0.04 2.79 2.78 2dj6A1 ASN 70 HD21 -0.01 -0.10 -0.05 -0.04 7.03 6.82 2dj6A1 ASN 70 HD22 0.01 -0.05 0.17 -0.04 7.74 7.83 2dj6A1 ILE 71 H 0.04 0.25 0.03 -0.55 8.25 8.03 2dj6A1 ILE 71 HA -0.12 0.15 0.75 -0.75 4.18 4.21 2dj6A1 ILE 71 HB -0.13 0.01 0.01 -0.04 1.89 1.74 2dj6A1 ILE 71 HG12 -1.12 -0.04 -0.11 -0.04 1.49 0.17 2dj6A1 ILE 71 HG13 -0.31 -0.01 0.11 -0.04 1.21 0.96 2dj6A1 ILE 71 HG23 0.11 0.00 0.03 -0.04 0.93 1.03 2dj6A1 ILE 71 HD13 -0.41 0.00 -0.04 -0.04 0.88 0.39 2dj6A1 PHE 72 H 0.16 0.40 -0.07 -0.55 8.34 8.28 2dj6A1 PHE 72 HA -0.04 0.18 0.89 -0.75 4.62 4.89 2dj6A1 PHE 72 HB2 -0.07 0.04 -0.15 -0.04 3.15 2.93 2dj6A1 PHE 72 HB3 -0.04 -0.20 -0.36 -0.04 3.06 2.42 2dj6A1 PHE 72 HD2 -0.14 0.04 -0.13 -0.04 7.28 7.01 2dj6A1 PHE 72 HE2 -0.40 0.07 -0.12 -0.04 7.38 6.89 2dj6A1 PHE 72 HZ -1.31 0.01 -0.06 -0.04 7.32 5.92 2dj6A1 GLU 73 H 0.09 0.15 0.06 -0.55 8.60 8.35 2dj6A1 GLU 73 HA 0.05 0.16 0.43 -0.75 4.29 4.17 2dj6A1 GLU 73 HB2 0.06 -0.05 0.06 -0.04 2.09 2.12 2dj6A1 GLU 73 HB3 0.04 0.01 0.05 -0.04 1.99 2.04 2dj6A1 GLU 73 HG2 0.02 0.01 0.00 -0.04 2.34 2.32 2dj6A1 GLU 73 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 2dj6A1 ASN 74 H 0.15 0.00 -0.36 -0.55 8.53 7.78 2dj6A1 ASN 74 HA 0.04 0.22 0.50 -0.75 4.76 4.76 2dj6A1 ASN 74 HB2 0.04 0.11 -0.23 -0.04 2.88 2.76 2dj6A1 ASN 74 HB3 0.05 -0.09 0.11 -0.04 2.79 2.83 2dj6A1 ASN 74 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2dj6A1 ASN 74 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 2dj6A1 PRO 75 HA -0.38 0.08 0.33 -0.51 4.44 3.96 2dj6A1 PRO 75 HB2 0.04 -0.03 0.11 -0.04 2.28 2.36 2dj6A1 PRO 75 HB3 -0.25 0.03 -0.03 -0.04 2.02 1.73 2dj6A1 PRO 75 HG2 0.05 -0.07 -0.31 -0.04 2.03 1.66 2dj6A1 PRO 75 HG3 0.12 0.16 -0.32 -0.04 2.03 1.95 2dj6A1 PRO 75 HD2 0.01 0.11 0.01 -0.04 3.68 3.78 2dj6A1 PRO 75 HD3 0.07 0.34 -0.33 -0.04 3.65 3.70 2dj6A1 THR 76 H -0.05 0.57 0.11 -0.55 8.28 8.37 2dj6A1 THR 76 HA -0.02 0.20 0.54 -0.75 4.39 4.36 2dj6A1 THR 76 HB -0.00 -0.05 0.11 -0.04 4.32 4.34 2dj6A1 THR 76 HG23 -0.02 0.06 -0.06 -0.04 1.22 1.16 2dj6A1 THR 77 H 0.06 0.22 0.13 -0.55 8.28 8.14 2dj6A1 THR 77 HA 0.03 0.13 0.32 -0.75 4.39 4.11 2dj6A1 THR 77 HB 0.04 -0.02 0.02 -0.04 4.32 4.33 2dj6A1 THR 77 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 2dj6A1 GLU 78 H 0.01 0.10 -0.17 -0.55 8.60 7.98 2dj6A1 GLU 78 HA -0.00 0.10 0.37 -0.75 4.29 4.01 2dj6A1 GLU 78 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 2dj6A1 GLU 78 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 2dj6A1 GLU 78 HG2 -0.02 0.08 0.02 -0.04 2.34 2.37 2dj6A1 GLU 78 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 2dj6A1 ASN 79 H 0.01 0.07 -0.29 -0.55 8.53 7.78 2dj6A1 ASN 79 HA 0.13 0.08 0.46 -0.75 4.76 4.68 2dj6A1 ASN 79 HB2 0.01 0.01 0.19 -0.04 2.88 3.05 2dj6A1 ASN 79 HB3 0.22 0.02 0.00 -0.04 2.79 3.00 2dj6A1 ASN 79 HD21 0.08 -0.01 0.04 -0.04 7.03 7.09 2dj6A1 ASN 79 HD22 0.12 0.20 0.13 -0.04 7.74 8.14 2dj6A1 ILE 80 H -0.10 0.57 -0.20 -0.55 8.25 7.97 2dj6A1 ILE 80 HA -0.20 0.07 0.40 -0.75 4.18 3.69 2dj6A1 ILE 80 HB -0.19 0.04 0.02 -0.04 1.89 1.72 2dj6A1 ILE 80 HG12 -1.05 -0.02 -0.12 -0.04 1.49 0.26 2dj6A1 ILE 80 HG13 -0.45 0.20 -0.22 -0.04 1.21 0.69 2dj6A1 ILE 80 HG23 -0.26 -0.00 -0.15 -0.04 0.93 0.47 2dj6A1 ILE 80 HD13 -0.40 -0.01 -0.22 -0.04 0.88 0.21 2dj6A1 ALA 81 H 0.05 0.50 -0.27 -0.55 8.40 8.14 2dj6A1 ALA 81 HA 0.16 0.02 0.34 -0.75 4.34 4.10 2dj6A1 ALA 81 HB3 0.07 0.03 0.02 -0.04 1.41 1.49 2dj6A1 LEU 82 H 0.16 0.46 -0.16 -0.55 8.37 8.28 2dj6A1 LEU 82 HA 0.25 0.01 0.37 -0.75 4.35 4.22 2dj6A1 LEU 82 HB2 0.20 0.07 0.16 -0.04 1.64 2.04 2dj6A1 LEU 82 HB3 0.18 -0.01 -0.04 -0.04 1.64 1.74 2dj6A1 LEU 82 HG 0.09 0.11 0.06 -0.04 1.64 1.86 2dj6A1 LEU 82 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 2dj6A1 LEU 82 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.98 2dj6A1 TRP 83 H 0.44 0.50 -0.31 -0.55 7.97 8.06 2dj6A1 TRP 83 HA 0.08 0.01 0.35 -0.75 4.62 4.30 2dj6A1 TRP 83 HB2 0.43 0.07 0.12 -0.04 3.23 3.81 2dj6A1 TRP 83 HB3 0.27 0.15 0.13 -0.04 3.23 3.74 2dj6A1 TRP 83 HD1 -0.20 -0.02 -0.01 -0.04 7.22 6.95 2dj6A1 TRP 83 HE1 -0.23 0.02 -0.03 -0.04 10.20 9.92 2dj6A1 TRP 83 HE3 0.06 0.03 -0.24 -0.04 7.59 7.40 2dj6A1 TRP 83 HZ2 -0.08 0.01 -0.05 -0.04 7.44 7.28 2dj6A1 TRP 83 HZ3 -0.09 -0.00 -0.17 -0.04 7.13 6.83 2dj6A1 TRP 83 HH2 -0.07 0.09 -0.04 -0.04 7.19 7.13 2dj6A1 ILE 84 H 0.45 0.53 -0.19 -0.55 8.25 8.50 2dj6A1 ILE 84 HA 0.05 0.03 0.34 -0.75 4.18 3.84 2dj6A1 ILE 84 HB 0.22 0.07 0.11 -0.04 1.89 2.25 2dj6A1 ILE 84 HG12 0.41 -0.03 -0.08 -0.04 1.49 1.75 2dj6A1 ILE 84 HG13 0.50 0.24 0.04 -0.04 1.21 1.95 2dj6A1 ILE 84 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.81 2dj6A1 ILE 84 HD13 0.22 -0.04 -0.14 -0.04 0.88 0.88 2dj6A1 GLY 85 H 0.17 0.67 -0.12 -0.55 8.43 8.60 2dj6A1 GLY 85 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 2dj6A1 GLY 85 HA3 0.14 0.06 0.27 -0.51 4.01 3.97 2dj6A1 GLU 86 H -0.05 0.59 -0.18 -0.55 8.60 8.42 2dj6A1 GLU 86 HA -0.17 -0.01 0.38 -0.75 4.29 3.74 2dj6A1 GLU 86 HB2 -0.24 0.17 0.12 -0.04 2.09 2.09 2dj6A1 GLU 86 HB3 -0.17 -0.05 0.01 -0.04 1.99 1.75 2dj6A1 GLU 86 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.22 2dj6A1 GLU 86 HG3 0.02 0.04 0.08 -0.04 2.34 2.45 2dj6A1 ARG 87 H -0.35 0.42 -0.25 -0.55 8.46 7.74 2dj6A1 ARG 87 HA -0.26 0.07 0.60 -0.75 4.34 3.99 2dj6A1 ARG 87 HB2 -0.56 0.09 0.09 -0.04 1.90 1.48 2dj6A1 ARG 87 HB3 -0.35 -0.03 0.01 -0.04 1.80 1.39 2dj6A1 ARG 87 HG2 -0.45 -0.03 -0.02 -0.04 1.67 1.14 2dj6A1 ARG 87 HG3 -0.73 0.00 -0.04 -0.04 1.67 0.87 2dj6A1 ARG 87 HD2 -2.58 0.02 -0.07 -0.04 3.22 0.55 2dj6A1 ARG 87 HD3 -0.75 -0.01 -0.03 -0.04 3.22 2.39 2dj6A1 ILE 88 H -0.16 0.53 -0.09 -0.55 8.25 7.98 2dj6A1 ILE 88 HA -0.08 0.03 0.38 -0.75 4.18 3.75 2dj6A1 ILE 88 HB -0.10 0.08 0.15 -0.04 1.89 1.99 2dj6A1 ILE 88 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 2dj6A1 ILE 88 HG13 -0.03 0.26 -0.02 -0.04 1.21 1.37 2dj6A1 ILE 88 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.61 2dj6A1 ILE 88 HD13 0.06 -0.04 -0.11 -0.04 0.88 0.75 2dj6A1 ARG 89 H -0.18 0.58 -0.08 -0.55 8.46 8.22 2dj6A1 ARG 89 HA -0.16 -0.03 0.34 -0.75 4.34 3.73 2dj6A1 ARG 89 HB2 -0.29 0.17 0.16 -0.04 1.90 1.90 2dj6A1 ARG 89 HB3 -0.20 0.12 0.05 -0.04 1.80 1.73 2dj6A1 ARG 89 HG2 -0.20 0.03 -0.00 -0.04 1.67 1.46 2dj6A1 ARG 89 HG3 -0.26 -0.12 0.10 -0.04 1.67 1.35 2dj6A1 ARG 89 HD2 -0.45 0.03 -0.02 -0.04 3.22 2.73 2dj6A1 ARG 89 HD3 -0.27 -0.00 -0.00 -0.04 3.22 2.90 2dj6A1 ASP 90 H -0.15 0.26 -0.39 -0.55 8.40 7.57 2dj6A1 ASP 90 HA -0.11 0.03 0.44 -0.75 4.63 4.24 2dj6A1 ASP 90 HB2 -0.14 0.10 0.08 -0.04 2.71 2.72 2dj6A1 ASP 90 HB3 -0.10 -0.06 0.06 -0.04 2.70 2.55 2dj6A1 LYS 91 H -0.10 0.38 -0.36 -0.55 8.42 7.79 2dj6A1 LYS 91 HA -0.06 0.14 0.81 -0.75 4.32 4.46 2dj6A1 LYS 91 HB2 -0.06 0.07 0.09 -0.04 1.87 1.93 2dj6A1 LYS 91 HB3 -0.04 -0.12 0.12 -0.04 1.79 1.72 2dj6A1 LYS 91 HG2 -0.06 -0.02 -0.04 -0.04 1.46 1.29 2dj6A1 LYS 91 HG3 -0.09 0.08 -0.06 -0.04 1.46 1.36 2dj6A1 LYS 91 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 2dj6A1 LYS 91 HD3 -0.04 -0.07 0.01 -0.04 1.68 1.55 2dj6A1 LYS 91 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 2dj6A1 LYS 91 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 2dj6A1 LEU 92 H -0.08 0.27 -0.29 -0.55 8.37 7.73 2dj6A1 LEU 92 HA -0.03 -0.01 0.52 -0.75 4.35 4.07 2dj6A1 LEU 92 HB2 -0.08 0.13 0.11 -0.04 1.64 1.75 2dj6A1 LEU 92 HB3 -0.05 0.08 -0.07 -0.04 1.64 1.56 2dj6A1 LEU 92 HG -0.07 0.23 -0.23 -0.04 1.64 1.53 2dj6A1 LEU 92 HD13 -0.09 -0.04 -0.17 -0.04 0.93 0.59 2dj6A1 LEU 92 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 2dj6A1 PRO 93 HA -0.02 0.08 0.43 -0.51 4.44 4.42 2dj6A1 PRO 93 HB2 0.04 0.10 0.11 -0.04 2.28 2.49 2dj6A1 PRO 93 HB3 0.02 -0.05 0.13 -0.04 2.02 2.09 2dj6A1 PRO 93 HG2 0.03 0.07 -0.03 -0.04 2.03 2.05 2dj6A1 PRO 93 HG3 0.03 -0.09 0.06 -0.04 2.03 1.99 2dj6A1 PRO 93 HD2 -0.00 0.00 0.17 -0.04 3.68 3.81 2dj6A1 PRO 93 HD3 0.00 0.13 0.19 -0.04 3.65 3.92 2dj6A1 PRO 94 HA -0.17 0.15 0.56 -0.51 4.44 4.48 2dj6A1 PRO 94 HB2 -0.48 -0.01 0.02 -0.04 2.28 1.78 2dj6A1 PRO 94 HB3 -0.40 -0.00 0.14 -0.04 2.02 1.72 2dj6A1 PRO 94 HG2 -0.07 -0.00 0.08 -0.04 2.03 2.00 2dj6A1 PRO 94 HG3 -0.11 0.10 0.07 -0.04 2.03 2.06 2dj6A1 PRO 94 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 2dj6A1 PRO 94 HD3 -0.02 0.12 0.23 -0.04 3.65 3.94 2dj6A1 TYR 95 H -0.33 0.13 0.16 -0.55 8.29 7.70 2dj6A1 TYR 95 HA -0.03 -0.03 0.36 -0.75 4.56 4.11 2dj6A1 TYR 95 HB2 -0.03 0.33 0.21 -0.04 3.06 3.53 2dj6A1 TYR 95 HB3 -0.04 -0.07 0.19 -0.04 2.98 3.02 2dj6A1 TYR 95 HD2 -0.03 0.08 -0.10 -0.04 7.15 7.07 2dj6A1 TYR 95 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 2dj6A1 VAL 96 H -0.00 0.28 -0.38 -0.55 8.24 7.59 2dj6A1 VAL 96 HA 0.03 0.23 1.07 -0.75 4.13 4.70 2dj6A1 VAL 96 HB 0.01 -0.03 -0.04 -0.04 2.12 2.03 2dj6A1 VAL 96 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.71 2dj6A1 VAL 96 HG23 0.00 0.00 -0.22 -0.04 0.95 0.70 2dj6A1 LYS 97 H 0.00 0.62 0.32 -0.55 8.42 8.80 2dj6A1 LYS 97 HA -0.07 0.22 0.91 -0.75 4.32 4.62 2dj6A1 LYS 97 HB2 -0.06 0.03 0.05 -0.04 1.87 1.85 2dj6A1 LYS 97 HB3 -0.03 0.02 -0.18 -0.04 1.79 1.56 2dj6A1 LYS 97 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 2dj6A1 LYS 97 HG3 0.02 -0.16 -0.14 -0.04 1.46 1.15 2dj6A1 LYS 97 HD2 0.04 0.15 -0.19 -0.04 1.69 1.66 2dj6A1 LYS 97 HD3 0.01 0.00 -0.07 -0.04 1.68 1.59 2dj6A1 LYS 97 HE2 0.06 -0.11 -0.09 -0.04 2.99 2.82 2dj6A1 LYS 97 HE3 0.07 0.10 -0.04 -0.04 2.99 3.08 2dj6A1 LEU 98 H -0.17 0.20 0.14 -0.55 8.37 7.99 2dj6A1 LEU 98 HA -0.04 0.07 0.61 -0.75 4.35 4.23 2dj6A1 LEU 98 HB2 -0.26 0.04 0.09 -0.04 1.64 1.47 2dj6A1 LEU 98 HB3 -0.55 0.01 0.16 -0.04 1.64 1.21 2dj6A1 LEU 98 HG -0.31 -0.04 -0.30 -0.04 1.64 0.95 2dj6A1 LEU 98 HD13 0.02 0.02 -0.01 -0.04 0.93 0.93 2dj6A1 LEU 98 HD23 -0.58 -0.01 -0.02 -0.04 0.89 0.24 2dj6A1 LYS 99 H 0.10 0.55 0.49 -0.55 8.42 9.01 2dj6A1 LYS 99 HA 0.23 0.14 0.88 -0.75 4.32 4.82 2dj6A1 LYS 99 HB2 0.10 -0.00 0.00 -0.04 1.87 1.92 2dj6A1 LYS 99 HB3 0.11 0.05 -0.01 -0.04 1.79 1.91 2dj6A1 LYS 99 HG2 0.09 -0.00 -0.12 -0.04 1.46 1.38 2dj6A1 LYS 99 HG3 0.12 -0.01 -0.28 -0.04 1.46 1.25 2dj6A1 LYS 99 HD2 0.16 -0.14 0.15 -0.04 1.69 1.82 2dj6A1 LYS 99 HD3 0.10 0.06 -0.01 -0.04 1.68 1.79 2dj6A1 LYS 99 HE2 0.06 0.03 -0.06 -0.04 2.99 2.98 2dj6A1 LYS 99 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.94 2dj6A1 ARG 100 H 0.22 0.38 0.33 -0.55 8.46 8.84 2dj6A1 ARG 100 HA 0.27 0.34 0.90 -0.75 4.34 5.09 2dj6A1 ARG 100 HB2 0.12 0.03 -0.30 -0.04 1.90 1.71 2dj6A1 ARG 100 HB3 0.13 -0.10 -0.02 -0.04 1.80 1.77 2dj6A1 ARG 100 HG2 0.08 -0.03 -0.25 -0.04 1.67 1.43 2dj6A1 ARG 100 HG3 0.03 0.14 0.00 -0.04 1.67 1.80 2dj6A1 ARG 100 HD2 0.04 -0.01 -0.13 -0.04 3.22 3.08 2dj6A1 ARG 100 HD3 0.05 -0.00 -0.11 -0.04 3.22 3.12 2dj6A1 VAL 101 H 0.13 0.64 0.36 -0.55 8.24 8.83 2dj6A1 VAL 101 HA 0.18 0.29 1.05 -0.75 4.13 4.90 2dj6A1 VAL 101 HB 0.29 -0.06 0.11 -0.04 2.12 2.43 2dj6A1 VAL 101 HG13 0.16 0.01 -0.14 -0.04 0.97 0.95 2dj6A1 VAL 101 HG23 0.30 -0.01 -0.11 -0.04 0.95 1.10 2dj6A1 VAL 102 H 0.13 0.70 0.37 -0.55 8.24 8.88 2dj6A1 VAL 102 HA -0.09 0.34 1.15 -0.75 4.13 4.77 2dj6A1 VAL 102 HB 0.20 -0.05 0.16 -0.04 2.12 2.38 2dj6A1 VAL 102 HG13 -0.23 -0.00 -0.17 -0.04 0.97 0.53 2dj6A1 VAL 102 HG23 0.08 -0.00 -0.17 -0.04 0.95 0.81 2dj6A1 LEU 103 H -0.17 0.63 0.30 -0.55 8.37 8.58 2dj6A1 LEU 103 HA 0.16 0.30 1.09 -0.75 4.35 5.15 2dj6A1 LEU 103 HB2 0.10 -0.01 -0.09 -0.04 1.64 1.59 2dj6A1 LEU 103 HB3 0.02 -0.06 0.15 -0.04 1.64 1.71 2dj6A1 LEU 103 HG 0.20 -0.02 -0.29 -0.04 1.64 1.49 2dj6A1 LEU 103 HD13 0.14 0.03 -0.15 -0.04 0.93 0.91 2dj6A1 LEU 103 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 2dj6A1 TRP 104 H 0.45 0.83 0.35 -0.55 7.97 9.05 2dj6A1 TRP 104 HA 0.12 0.11 1.03 -0.75 4.62 5.12 2dj6A1 TRP 104 HB2 0.28 -0.05 0.22 -0.04 3.23 3.64 2dj6A1 TRP 104 HB3 0.14 0.07 -0.16 -0.04 3.23 3.25 2dj6A1 TRP 104 HD1 0.14 0.20 -0.09 -0.04 7.22 7.43 2dj6A1 TRP 104 HE1 0.05 -0.01 -0.15 -0.04 10.20 10.04 2dj6A1 TRP 104 HE3 0.04 -0.16 -0.64 -0.04 7.59 6.78 2dj6A1 TRP 104 HZ2 0.01 -0.00 -0.13 -0.04 7.44 7.28 2dj6A1 TRP 104 HZ3 0.01 -0.00 -0.37 -0.04 7.13 6.73 2dj6A1 TRP 104 HH2 0.00 0.01 -0.12 -0.04 7.19 7.04 2dj6A1 GLU 105 H 0.24 0.69 0.29 -0.55 8.60 9.27 2dj6A1 GLU 105 HA -0.34 0.14 0.81 -0.75 4.29 4.14 2dj6A1 GLU 105 HB2 0.29 -0.06 0.01 -0.04 2.09 2.29 2dj6A1 GLU 105 HB3 0.14 0.00 0.22 -0.04 1.99 2.32 2dj6A1 GLU 105 HG2 0.16 0.01 -0.10 -0.04 2.34 2.38 2dj6A1 GLU 105 HG3 -0.40 0.02 -0.03 -0.04 2.34 1.89 2dj6A1 GLY 106 H -0.05 0.49 0.23 -0.55 8.43 8.56 2dj6A1 GLY 106 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 2dj6A1 GLY 106 HA3 0.04 0.12 0.90 -0.51 4.01 4.56 2dj6A1 LYS 107 H 0.04 0.10 0.15 -0.55 8.42 8.15 2dj6A1 LYS 107 HA -0.07 0.34 1.11 -0.75 4.32 4.94 2dj6A1 LYS 107 HB2 -0.05 -0.01 -0.03 -0.04 1.87 1.73 2dj6A1 LYS 107 HB3 -0.11 0.01 0.01 -0.04 1.79 1.67 2dj6A1 LYS 107 HG2 -0.27 0.00 -0.00 -0.04 1.46 1.14 2dj6A1 LYS 107 HG3 -0.36 0.01 0.06 -0.04 1.46 1.12 2dj6A1 LYS 107 HD2 -0.67 0.07 0.13 -0.04 1.69 1.18 2dj6A1 LYS 107 HD3 -0.85 -0.00 -0.03 -0.04 1.68 0.75 2dj6A1 LYS 107 HE2 -0.60 -0.01 -0.01 -0.04 2.99 2.34 2dj6A1 LYS 107 HE3 -0.64 -0.01 0.02 -0.04 2.99 2.33 2dj6A1 ASP 108 H 0.08 0.04 -0.01 -0.55 8.40 7.97 2dj6A1 ASP 108 HA 0.03 0.25 0.81 -0.75 4.63 4.97 2dj6A1 ASP 108 HB2 0.07 0.02 0.21 -0.04 2.71 2.97 2dj6A1 ASP 108 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.68 2dj6A1 ASN 109 H 0.49 0.21 -0.32 -0.55 8.53 8.36 2dj6A1 ASN 109 HA 0.19 0.14 0.72 -0.75 4.76 5.06 2dj6A1 ASN 109 HB2 0.15 0.17 0.15 -0.04 2.88 3.31 2dj6A1 ASN 109 HB3 0.10 -0.00 0.06 -0.04 2.79 2.91 2dj6A1 ASN 109 HD21 0.05 0.02 -0.06 -0.04 7.03 7.00 2dj6A1 ASN 109 HD22 0.07 0.02 -0.00 -0.04 7.74 7.79 2dj6A1 GLY 110 H -0.15 0.26 0.12 -0.55 8.43 8.11 2dj6A1 GLY 110 HA2 -0.17 0.17 0.95 -0.51 4.01 4.45 2dj6A1 GLY 110 HA3 -1.07 0.02 0.22 -0.51 4.01 2.66 2dj6A1 VAL 111 H -0.35 0.65 0.33 -0.55 8.24 8.32 2dj6A1 VAL 111 HA -0.19 0.17 0.95 -0.75 4.13 4.31 2dj6A1 VAL 111 HB -0.08 0.02 0.04 -0.04 2.12 2.06 2dj6A1 VAL 111 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.66 2dj6A1 VAL 111 HG23 -0.05 -0.03 -0.22 -0.04 0.95 0.60 2dj6A1 GLU 112 H -0.16 0.22 0.15 -0.55 8.60 8.27 2dj6A1 GLU 112 HA -0.13 0.33 1.15 -0.75 4.29 4.89 2dj6A1 GLU 112 HB2 -0.16 -0.03 -0.08 -0.04 2.09 1.79 2dj6A1 GLU 112 HB3 -0.12 -0.02 0.12 -0.04 1.99 1.93 2dj6A1 GLU 112 HG2 -0.09 -0.00 -0.34 -0.04 2.34 1.88 2dj6A1 GLU 112 HG3 -0.04 0.03 -0.08 -0.04 2.34 2.20 2dj6A1 LEU 113 H -0.11 0.77 0.37 -0.55 8.37 8.86 2dj6A1 LEU 113 HA -0.36 0.15 0.90 -0.75 4.35 4.29 2dj6A1 LEU 113 HB2 -0.29 -0.05 0.11 -0.04 1.64 1.37 2dj6A1 LEU 113 HB3 -0.91 0.05 -0.02 -0.04 1.64 0.72 2dj6A1 LEU 113 HG -0.08 -0.03 -0.19 -0.04 1.64 1.29 2dj6A1 LEU 113 HD13 0.10 0.01 -0.20 -0.04 0.93 0.80 2dj6A1 LEU 113 HD23 -0.16 0.04 -0.09 -0.04 0.89 0.63 2dj6A1 GLU 114 H -0.50 0.25 0.16 -0.55 8.60 7.96 2dj6A1 GLU 114 HA -0.11 0.31 1.09 -0.75 4.29 4.83 2dj6A1 GLU 114 HB2 -0.10 -0.03 -0.17 -0.04 2.09 1.75 2dj6A1 GLU 114 HB3 -0.15 -0.01 0.07 -0.04 1.99 1.86 2dj6A1 GLU 114 HG2 -0.01 -0.04 -0.14 -0.04 2.34 2.10 2dj6A1 GLU 114 HG3 0.03 0.12 0.08 -0.04 2.34 2.53 2dj6A1 TRP 115 H 0.31 0.69 0.18 -0.55 7.97 8.60 2dj6A1 TRP 115 HA 0.00 0.18 0.73 -0.75 4.62 4.78 2dj6A1 TRP 115 HB2 0.01 0.23 0.13 -0.04 3.23 3.56 2dj6A1 TRP 115 HB3 0.00 -0.02 0.08 -0.04 3.23 3.25 2dj6A1 TRP 115 HD1 -0.00 -0.00 -0.02 -0.04 7.22 7.16 2dj6A1 TRP 115 HE1 -0.00 -0.02 -0.07 -0.04 10.20 10.07 2dj6A1 TRP 115 HE3 0.01 0.10 -0.60 -0.04 7.59 7.06 2dj6A1 TRP 115 HZ2 0.01 -0.00 -0.10 -0.04 7.44 7.31 2dj6A1 TRP 115 HZ3 0.02 -0.05 -0.31 -0.04 7.13 6.74 2dj6A1 TRP 115 HH2 0.02 -0.02 -0.11 -0.04 7.19 7.04