============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 11 1.040 1.446 -3.866 8.623 -99.200 -91.000 TRP6 11 1.020 -0.588 -3.846 7.429 -99.200 -91.000 TYR 13 0.840 4.484 5.876 7.954 -99.200 -91.000 PHE 14 1.000 -0.027 2.072 3.899 -99.200 -91.000 HIS 15 0.900 -8.012 1.705 8.494 -99.200 -91.000 HIS 23 0.900 -13.907 -13.655 1.916 -99.200 -91.000 HIS 24 0.900 -7.818 -13.069 5.785 -99.200 -91.000 TYR 28 0.840 -7.553 -4.850 -1.280 -99.200 -91.000 TRP 52 1.040 8.149 -0.597 4.492 -99.200 -91.000 TRP6 52 1.020 9.064 1.324 5.510 -99.200 -91.000 HIS 54 0.900 0.477 4.555 -1.642 -99.200 -91.000 HIS 59 0.900 2.150 8.790 1.521 -99.200 -91.000 HIS 68 0.900 11.484 5.045 8.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA9 GLY 1 HA2 -0.10 -0.03 0.23 -0.51 4.01 3.59 2djrA9 GLY 1 HA3 -0.13 -0.01 0.18 -0.51 4.01 3.54 2djrA9 SER 2 H -0.02 0.12 0.12 -0.55 8.46 8.13 2djrA9 SER 2 HA -0.02 0.18 0.87 -0.75 4.49 4.76 2djrA9 SER 2 HB2 0.04 -0.02 0.05 -0.04 3.95 3.97 2djrA9 SER 2 HB3 0.02 0.01 -0.08 -0.04 3.93 3.84 2djrA9 SER 3 H 0.00 0.15 0.10 -0.55 8.46 8.16 2djrA9 SER 3 HA 0.01 0.09 0.43 -0.75 4.49 4.27 2djrA9 SER 3 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2djrA9 SER 3 HB3 0.01 -0.01 0.24 -0.04 3.93 4.13 2djrA9 GLY 4 H 0.03 0.56 0.40 -0.55 8.43 8.88 2djrA9 GLY 4 HA2 0.03 0.06 0.48 -0.51 4.01 4.07 2djrA9 GLY 4 HA3 0.04 0.01 0.18 -0.51 4.01 3.73 2djrA9 SER 5 H 0.03 0.17 0.04 -0.55 8.46 8.16 2djrA9 SER 5 HA 0.05 0.22 0.89 -0.75 4.49 4.90 2djrA9 SER 5 HB2 0.03 0.02 0.00 -0.04 3.95 3.97 2djrA9 SER 5 HB3 0.03 -0.01 0.20 -0.04 3.93 4.11 2djrA9 SER 6 H 0.07 0.36 -0.21 -0.55 8.46 8.13 2djrA9 SER 6 HA 0.04 0.06 0.54 -0.75 4.49 4.38 2djrA9 SER 6 HB2 0.04 0.15 -0.10 -0.04 3.95 4.00 2djrA9 SER 6 HB3 0.06 -0.03 -0.12 -0.04 3.93 3.80 2djrA9 GLY 7 H 0.06 0.18 0.06 -0.55 8.43 8.18 2djrA9 GLY 7 HA2 0.14 0.08 0.39 -0.51 4.01 4.12 2djrA9 GLY 7 HA3 0.13 -0.01 0.42 -0.51 4.01 4.04 2djrA9 SER 8 H 0.25 0.10 0.30 -0.55 8.46 8.56 2djrA9 SER 8 HA 0.30 -0.10 0.41 -0.75 4.49 4.35 2djrA9 SER 8 HB2 0.33 -0.04 0.25 -0.04 3.95 4.45 2djrA9 SER 8 HB3 0.22 0.05 0.12 -0.04 3.93 4.27 2djrA9 GLU 9 H 0.42 -0.10 -0.64 -0.55 8.60 7.74 2djrA9 GLU 9 HA 0.21 0.27 0.74 -0.75 4.29 4.75 2djrA9 GLU 9 HB2 0.34 0.09 0.01 -0.04 2.09 2.49 2djrA9 GLU 9 HB3 0.47 -0.05 -0.03 -0.04 1.99 2.34 2djrA9 GLU 9 HG2 0.30 -0.01 -0.03 -0.04 2.34 2.55 2djrA9 GLU 9 HG3 0.20 0.05 0.08 -0.04 2.34 2.63 2djrA9 ALA 10 H -0.06 0.02 0.01 -0.55 8.40 7.82 2djrA9 ALA 10 HA -0.64 0.14 0.29 -0.75 4.34 3.37 2djrA9 ALA 10 HB3 -1.73 0.00 -0.01 -0.04 1.41 -0.37 2djrA9 TRP 11 H 0.03 0.05 -0.77 -0.55 7.97 6.74 2djrA9 TRP 11 HA 0.04 -0.02 0.24 -0.75 4.62 4.14 2djrA9 TRP 11 HB2 0.02 0.18 -0.02 -0.04 3.23 3.36 2djrA9 TRP 11 HB3 0.02 0.11 -0.04 -0.04 3.23 3.29 2djrA9 TRP 11 HD1 0.02 0.06 0.05 -0.04 7.22 7.30 2djrA9 TRP 11 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.13 2djrA9 TRP 11 HE3 0.06 0.09 -0.11 -0.04 7.59 7.59 2djrA9 TRP 11 HZ2 -0.06 -0.01 -0.05 -0.04 7.44 7.28 2djrA9 TRP 11 HZ3 -0.00 -0.06 -0.21 -0.04 7.13 6.81 2djrA9 TRP 11 HH2 -0.07 0.03 -0.15 -0.04 7.19 6.96 2djrA9 GLU 12 H 0.16 0.60 -0.37 -0.55 8.60 8.45 2djrA9 GLU 12 HA 0.02 0.07 0.40 -0.75 4.29 4.02 2djrA9 GLU 12 HB2 -0.35 0.01 0.04 -0.04 2.09 1.75 2djrA9 GLU 12 HB3 -0.29 -0.03 0.08 -0.04 1.99 1.72 2djrA9 GLU 12 HG2 0.01 -0.02 0.09 -0.04 2.34 2.37 2djrA9 GLU 12 HG3 0.08 0.08 0.19 -0.04 2.34 2.65 2djrA9 TYR 13 H 0.26 0.56 -0.52 -0.55 8.29 8.05 2djrA9 TYR 13 HA -0.14 0.19 0.77 -0.75 4.56 4.62 2djrA9 TYR 13 HB2 -0.06 0.04 0.07 -0.04 3.06 3.07 2djrA9 TYR 13 HB3 -0.39 -0.14 0.16 -0.04 2.98 2.57 2djrA9 TYR 13 HD2 -0.21 0.06 0.00 -0.04 7.15 6.96 2djrA9 TYR 13 HE2 -0.09 0.00 -0.13 -0.04 6.85 6.59 2djrA9 PHE 14 H 0.28 0.79 -0.24 -0.55 8.34 8.62 2djrA9 PHE 14 HA 0.07 0.12 0.76 -0.75 4.62 4.81 2djrA9 PHE 14 HB2 0.12 -0.03 -0.11 -0.04 3.15 3.09 2djrA9 PHE 14 HB3 0.09 -0.09 -0.22 -0.04 3.06 2.80 2djrA9 PHE 14 HD2 -0.08 0.12 -0.43 -0.04 7.28 6.85 2djrA9 PHE 14 HE2 -0.18 -0.01 -0.07 -0.04 7.38 7.09 2djrA9 PHE 14 HZ 0.15 -0.02 -0.02 -0.04 7.32 7.39 2djrA9 HIS 15 H 0.13 0.51 0.22 -0.55 8.41 8.74 2djrA9 HIS 15 HA 0.16 0.16 0.91 -0.75 4.63 5.10 2djrA9 HIS 15 HB2 0.05 0.04 0.07 -0.04 3.26 3.38 2djrA9 HIS 15 HB3 0.07 -0.00 -0.15 -0.04 3.20 3.08 2djrA9 HIS 15 HD2 0.03 0.02 -0.11 -0.04 6.97 6.87 2djrA9 HIS 15 HE1 0.04 -0.05 -0.16 -0.04 7.75 7.54 2djrA9 LEU 16 H 0.13 0.16 0.15 -0.55 8.37 8.26 2djrA9 LEU 16 HA 0.13 0.12 0.66 -0.75 4.35 4.51 2djrA9 LEU 16 HB2 -0.05 -0.04 0.11 -0.04 1.64 1.62 2djrA9 LEU 16 HB3 -0.00 0.25 0.06 -0.04 1.64 1.91 2djrA9 LEU 16 HG -0.36 -0.07 0.00 -0.04 1.64 1.17 2djrA9 LEU 16 HD13 -0.33 0.00 -0.05 -0.04 0.93 0.50 2djrA9 LEU 16 HD23 0.15 0.00 -0.02 -0.04 0.89 0.98 2djrA9 ALA 17 H 0.10 0.19 0.28 -0.55 8.40 8.42 2djrA9 ALA 17 HA 0.20 0.16 0.72 -0.75 4.34 4.67 2djrA9 ALA 17 HB3 0.09 -0.03 0.06 -0.04 1.41 1.49 2djrA9 PRO 18 HA 0.02 0.04 0.46 -0.51 4.44 4.45 2djrA9 PRO 18 HB2 0.01 0.07 -0.10 -0.04 2.28 2.23 2djrA9 PRO 18 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2djrA9 PRO 18 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 2djrA9 PRO 18 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2djrA9 PRO 18 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 2djrA9 PRO 18 HD3 0.07 0.19 0.20 -0.04 3.65 4.07 2djrA9 ALA 19 H 0.02 0.11 0.16 -0.55 8.40 8.14 2djrA9 ALA 19 HA 0.03 0.05 0.37 -0.75 4.34 4.04 2djrA9 ALA 19 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.33 2djrA9 ARG 20 H -0.00 0.10 0.16 -0.55 8.46 8.17 2djrA9 ARG 20 HA -0.01 0.23 0.89 -0.75 4.34 4.69 2djrA9 ARG 20 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 2djrA9 ARG 20 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.73 2djrA9 ARG 20 HG2 0.00 0.12 -0.33 -0.04 1.67 1.42 2djrA9 ARG 20 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.58 2djrA9 ARG 20 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2djrA9 ARG 20 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2djrA9 ALA 21 H -0.07 0.09 0.07 -0.55 8.40 7.95 2djrA9 ALA 21 HA -0.12 0.19 0.57 -0.75 4.34 4.22 2djrA9 ALA 21 HB3 -0.25 0.00 0.17 -0.04 1.41 1.29 2djrA9 GLY 22 H -0.07 0.32 -1.09 -0.55 8.43 7.04 2djrA9 GLY 22 HA2 -0.02 0.05 0.21 -0.51 4.01 3.74 2djrA9 GLY 22 HA3 -0.06 0.07 0.39 -0.51 4.01 3.90 2djrA9 HIS 23 H -0.37 0.62 -0.08 -0.55 8.41 8.02 2djrA9 HIS 23 HA 0.05 -0.05 0.32 -0.75 4.63 4.19 2djrA9 HIS 23 HB2 0.11 -0.04 -0.06 -0.04 3.26 3.24 2djrA9 HIS 23 HB3 0.19 -0.00 0.03 -0.04 3.20 3.37 2djrA9 HIS 23 HD2 0.05 -0.05 0.01 -0.04 6.97 6.93 2djrA9 HIS 23 HE1 0.01 -0.03 0.06 -0.04 7.75 7.75 2djrA9 HIS 24 H 0.19 0.03 0.13 -0.55 8.41 8.22 2djrA9 HIS 24 HA 0.04 0.14 0.39 -0.75 4.63 4.44 2djrA9 HIS 24 HB2 0.03 -0.02 0.09 -0.04 3.26 3.33 2djrA9 HIS 24 HB3 0.04 0.05 0.15 -0.04 3.20 3.39 2djrA9 HIS 24 HD2 0.03 0.03 0.00 -0.04 6.97 6.98 2djrA9 HIS 24 HE1 0.03 0.01 -0.08 -0.04 7.75 7.67 2djrA9 PRO 25 HA 0.03 0.11 0.35 -0.51 4.44 4.42 2djrA9 PRO 25 HB2 -0.00 0.12 0.08 -0.04 2.28 2.43 2djrA9 PRO 25 HB3 0.02 -0.22 0.24 -0.04 2.02 2.02 2djrA9 PRO 25 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 2djrA9 PRO 25 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2djrA9 PRO 25 HD2 0.10 0.07 0.23 -0.04 3.68 4.03 2djrA9 PRO 25 HD3 0.07 0.17 0.21 -0.04 3.65 4.06 2djrA9 ASN 26 H -0.25 0.01 -0.76 -0.55 8.53 6.98 2djrA9 ASN 26 HA -0.10 0.16 0.55 -0.75 4.76 4.62 2djrA9 ASN 26 HB2 -0.49 -0.03 0.03 -0.04 2.88 2.35 2djrA9 ASN 26 HB3 -0.16 0.00 0.15 -0.04 2.79 2.74 2djrA9 ASN 26 HD21 -0.04 -0.08 -0.03 -0.04 7.03 6.85 2djrA9 ASN 26 HD22 -0.05 0.06 -0.05 -0.04 7.74 7.65 2djrA9 GLN 27 H -0.03 0.31 -0.79 -0.55 8.47 7.41 2djrA9 GLN 27 HA 0.06 0.08 0.51 -0.75 4.36 4.26 2djrA9 GLN 27 HB2 0.10 0.14 -0.03 -0.04 2.15 2.32 2djrA9 GLN 27 HB3 0.11 -0.10 0.11 -0.04 2.02 2.10 2djrA9 GLN 27 HG2 0.13 -0.05 -0.15 -0.04 2.40 2.29 2djrA9 GLN 27 HG3 0.25 -0.02 -0.08 -0.04 2.39 2.50 2djrA9 GLN 27 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 2djrA9 GLN 27 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 2djrA9 TYR 28 H 0.22 0.14 0.09 -0.55 8.29 8.19 2djrA9 TYR 28 HA 0.02 0.15 0.84 -0.75 4.56 4.82 2djrA9 TYR 28 HB2 0.02 0.02 -0.03 -0.04 3.06 3.03 2djrA9 TYR 28 HB3 0.01 -0.04 -0.10 -0.04 2.98 2.81 2djrA9 TYR 28 HD2 0.01 -0.07 -0.52 -0.04 7.15 6.52 2djrA9 TYR 28 HE2 0.01 0.04 -0.09 -0.04 6.85 6.76 2djrA9 ALA 29 H 0.06 0.20 -0.04 -0.55 8.40 8.06 2djrA9 ALA 29 HA 0.19 0.23 0.83 -0.75 4.34 4.84 2djrA9 ALA 29 HB3 0.14 0.04 -0.05 -0.04 1.41 1.49 2djrA9 THR 30 H -0.15 0.79 0.19 -0.55 8.28 8.56 2djrA9 THR 30 HA -0.01 0.09 0.62 -0.75 4.39 4.33 2djrA9 THR 30 HB -1.22 0.06 0.12 -0.04 4.32 3.24 2djrA9 THR 30 HG23 0.00 0.01 -0.20 -0.04 1.22 0.98 2djrA9 CYS 31 H -0.00 0.66 0.25 -0.55 8.50 8.86 2djrA9 CYS 31 HA -1.02 0.26 0.70 -0.75 4.58 3.76 2djrA9 CYS 31 HB2 -0.12 0.25 0.29 -0.04 2.97 3.35 2djrA9 CYS 31 HB3 -0.10 -0.57 0.38 -0.04 2.97 2.64 2djrA9 ARG 32 H -0.36 0.62 0.03 -0.55 8.46 8.19 2djrA9 ARG 32 HA -0.02 0.13 0.40 -0.75 4.34 4.09 2djrA9 ARG 32 HB2 -0.09 0.02 -0.09 -0.04 1.90 1.70 2djrA9 ARG 32 HB3 -0.03 0.01 0.07 -0.04 1.80 1.81 2djrA9 ARG 32 HG2 0.13 -0.01 -0.15 -0.04 1.67 1.59 2djrA9 ARG 32 HG3 0.05 -0.05 -0.25 -0.04 1.67 1.37 2djrA9 ARG 32 HD2 0.13 0.05 -0.31 -0.04 3.22 3.05 2djrA9 ARG 32 HD3 0.03 0.09 -0.24 -0.04 3.22 3.06 2djrA9 LEU 33 H -0.28 -0.06 -0.42 -0.55 8.37 7.07 2djrA9 LEU 33 HA -0.11 0.22 0.71 -0.75 4.35 4.42 2djrA9 LEU 33 HB2 -0.56 -0.11 0.14 -0.04 1.64 1.06 2djrA9 LEU 33 HB3 -0.62 0.03 -0.02 -0.04 1.64 0.98 2djrA9 LEU 33 HG -0.16 0.01 0.01 -0.04 1.64 1.46 2djrA9 LEU 33 HD13 -0.90 -0.02 0.03 -0.04 0.93 -0.00 2djrA9 LEU 33 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 2djrA9 CYS 34 H -0.02 -0.14 0.03 -0.55 8.50 7.82 2djrA9 CYS 34 HA 0.07 0.28 0.90 -0.75 4.58 5.08 2djrA9 CYS 34 HB2 0.09 0.06 0.00 -0.04 2.97 3.08 2djrA9 CYS 34 HB3 0.21 0.02 -0.04 -0.04 2.97 3.12 2djrA9 GLY 35 H -0.00 -0.18 0.18 -0.55 8.43 7.88 2djrA9 GLY 35 HA2 0.00 0.24 0.30 -0.51 4.01 4.05 2djrA9 GLY 35 HA3 0.02 0.21 0.87 -0.51 4.01 4.60 2djrA9 ARG 36 H 0.02 -0.11 0.21 -0.55 8.46 8.03 2djrA9 ARG 36 HA 0.02 0.21 0.84 -0.75 4.34 4.65 2djrA9 ARG 36 HB2 0.04 -0.10 0.11 -0.04 1.90 1.91 2djrA9 ARG 36 HB3 -0.07 0.10 -0.05 -0.04 1.80 1.75 2djrA9 ARG 36 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 2djrA9 ARG 36 HG3 0.06 -0.00 -0.13 -0.04 1.67 1.56 2djrA9 ARG 36 HD2 0.15 -0.03 -0.02 -0.04 3.22 3.28 2djrA9 ARG 36 HD3 0.04 0.03 -0.00 -0.04 3.22 3.24 2djrA9 GLN 37 H 0.03 0.17 0.18 -0.55 8.47 8.30 2djrA9 GLN 37 HA 0.07 0.19 0.64 -0.75 4.36 4.51 2djrA9 GLN 37 HB2 0.13 0.00 0.13 -0.04 2.15 2.37 2djrA9 GLN 37 HB3 0.27 -0.04 -0.05 -0.04 2.02 2.17 2djrA9 GLN 37 HG2 0.04 0.02 -0.01 -0.04 2.40 2.41 2djrA9 GLN 37 HG3 0.05 0.02 -0.09 -0.04 2.39 2.33 2djrA9 GLN 37 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.88 2djrA9 GLN 37 HE22 0.03 0.17 0.10 -0.04 7.69 7.95 2djrA9 VAL 38 H 0.04 0.75 0.33 -0.55 8.24 8.82 2djrA9 VAL 38 HA -0.14 0.15 0.91 -0.75 4.13 4.29 2djrA9 VAL 38 HB -0.17 -0.02 0.11 -0.04 2.12 2.00 2djrA9 VAL 38 HG13 -0.26 0.01 -0.20 -0.04 0.97 0.47 2djrA9 VAL 38 HG23 -0.21 0.07 -0.25 -0.04 0.95 0.52 2djrA9 SER 39 H -0.42 0.21 0.10 -0.55 8.46 7.80 2djrA9 SER 39 HA -0.46 0.11 0.85 -0.75 4.49 4.23 2djrA9 SER 39 HB2 -0.81 0.11 0.06 -0.04 3.95 3.27 2djrA9 SER 39 HB3 -3.19 -0.04 0.01 -0.04 3.93 0.67 2djrA9 ARG 40 H -0.19 0.22 0.19 -0.55 8.46 8.13 2djrA9 ARG 40 HA -0.16 0.12 0.77 -0.75 4.34 4.33 2djrA9 ARG 40 HB2 -0.04 0.09 0.20 -0.04 1.90 2.11 2djrA9 ARG 40 HB3 -0.07 -0.09 0.09 -0.04 1.80 1.69 2djrA9 ARG 40 HG2 -0.25 -0.19 -0.00 -0.04 1.67 1.18 2djrA9 ARG 40 HG3 -0.24 0.04 -0.08 -0.04 1.67 1.35 2djrA9 ARG 40 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 2djrA9 ARG 40 HD3 -0.24 0.00 -0.04 -0.04 3.22 2.89 2djrA9 GLY 41 H -0.05 0.19 0.20 -0.55 8.43 8.22 2djrA9 GLY 41 HA2 -0.02 0.09 0.26 -0.51 4.01 3.83 2djrA9 GLY 41 HA3 -0.02 0.19 0.72 -0.51 4.01 4.39 2djrA9 PRO 42 HA 0.07 0.12 0.43 -0.51 4.44 4.55 2djrA9 PRO 42 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 2djrA9 PRO 42 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 2djrA9 PRO 42 HG2 0.01 0.06 -0.04 -0.04 2.03 2.03 2djrA9 PRO 42 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2djrA9 PRO 42 HD2 0.00 0.13 0.17 -0.04 3.68 3.95 2djrA9 PRO 42 HD3 0.02 0.13 0.15 -0.04 3.65 3.91 2djrA9 GLY 43 H 0.02 -0.06 -1.00 -0.55 8.43 6.84 2djrA9 GLY 43 HA2 0.04 0.09 0.30 -0.51 4.01 3.94 2djrA9 GLY 43 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 2djrA9 VAL 44 H 0.04 0.18 -0.05 -0.55 8.24 7.85 2djrA9 VAL 44 HA -0.00 0.00 0.27 -0.75 4.13 3.65 2djrA9 VAL 44 HB 0.01 -0.03 0.07 -0.04 2.12 2.14 2djrA9 VAL 44 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2djrA9 VAL 44 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.89 2djrA9 ASN 45 H -0.00 0.04 0.13 -0.55 8.53 8.15 2djrA9 ASN 45 HA 0.01 0.15 0.45 -0.75 4.76 4.61 2djrA9 ASN 45 HB2 -0.00 0.01 -0.11 -0.04 2.88 2.74 2djrA9 ASN 45 HB3 -0.00 0.08 0.06 -0.04 2.79 2.89 2djrA9 ASN 45 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 2djrA9 ASN 45 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 2djrA9 VAL 46 H 0.01 0.17 0.08 -0.55 8.24 7.96 2djrA9 VAL 46 HA 0.03 0.09 0.50 -0.75 4.13 4.00 2djrA9 VAL 46 HB 0.01 -0.01 0.21 -0.04 2.12 2.29 2djrA9 VAL 46 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 2djrA9 VAL 46 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 2djrA9 GLY 47 H 0.02 0.31 0.02 -0.55 8.43 8.24 2djrA9 GLY 47 HA2 -0.03 0.09 0.33 -0.51 4.01 3.88 2djrA9 GLY 47 HA3 -0.03 0.02 0.35 -0.51 4.01 3.84 2djrA9 THR 48 H -0.05 0.19 -0.00 -0.55 8.28 7.87 2djrA9 THR 48 HA -0.15 0.11 0.59 -0.75 4.39 4.19 2djrA9 THR 48 HB -0.04 0.01 0.15 -0.04 4.32 4.40 2djrA9 THR 48 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 2djrA9 THR 49 H 0.18 0.36 0.21 -0.55 8.28 8.47 2djrA9 THR 49 HA -0.02 0.09 0.32 -0.75 4.39 4.02 2djrA9 THR 49 HB -0.08 -0.19 0.09 -0.04 4.32 4.10 2djrA9 THR 49 HG23 -0.36 0.02 0.02 -0.04 1.22 0.85 2djrA9 ALA 50 H -0.11 0.16 0.18 -0.55 8.40 8.09 2djrA9 ALA 50 HA -0.07 0.12 0.37 -0.75 4.34 4.01 2djrA9 ALA 50 HB3 -0.17 0.03 0.05 -0.04 1.41 1.29 2djrA9 LEU 51 H -0.45 -0.00 -0.63 -0.55 8.37 6.74 2djrA9 LEU 51 HA -0.62 0.10 0.29 -0.75 4.35 3.36 2djrA9 LEU 51 HB2 -0.87 -0.11 -0.09 -0.04 1.64 0.53 2djrA9 LEU 51 HB3 -1.67 0.09 -0.14 -0.04 1.64 -0.11 2djrA9 LEU 51 HG -0.99 -0.10 -0.10 -0.04 1.64 0.41 2djrA9 LEU 51 HD13 -1.79 0.00 -0.25 -0.04 0.93 -1.15 2djrA9 LEU 51 HD23 -1.50 0.03 -0.13 -0.04 0.89 -0.75 2djrA9 TRP 52 H -0.14 0.33 -0.13 -0.55 7.97 7.48 2djrA9 TRP 52 HA -0.10 -0.02 0.34 -0.75 4.62 4.09 2djrA9 TRP 52 HB2 -0.12 0.19 -0.04 -0.04 3.23 3.22 2djrA9 TRP 52 HB3 -0.09 0.04 -0.09 -0.04 3.23 3.05 2djrA9 TRP 52 HD1 -0.15 -0.05 0.15 -0.04 7.22 7.13 2djrA9 TRP 52 HE1 -0.07 -0.16 0.13 -0.04 10.20 10.05 2djrA9 TRP 52 HE3 -0.13 -0.01 -0.02 -0.04 7.59 7.38 2djrA9 TRP 52 HZ2 -0.09 -0.09 0.01 -0.04 7.44 7.24 2djrA9 TRP 52 HZ3 -0.30 0.06 -0.07 -0.04 7.13 6.78 2djrA9 TRP 52 HH2 -0.70 0.11 -0.06 -0.04 7.19 6.51 2djrA9 LYS 53 H 0.10 0.31 -0.38 -0.55 8.42 7.91 2djrA9 LYS 53 HA 0.07 0.03 0.28 -0.75 4.32 3.94 2djrA9 LYS 53 HB2 0.01 0.28 0.12 -0.04 1.87 2.24 2djrA9 LYS 53 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 2djrA9 LYS 53 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 2djrA9 LYS 53 HG3 0.04 -0.03 -0.04 -0.04 1.46 1.39 2djrA9 LYS 53 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 2djrA9 LYS 53 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2djrA9 LYS 53 HE2 -0.01 0.07 -0.02 -0.04 2.99 3.00 2djrA9 LYS 53 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 2djrA9 HIS 54 H 0.10 0.41 -0.33 -0.55 8.41 8.04 2djrA9 HIS 54 HA 0.02 0.08 0.52 -0.75 4.63 4.50 2djrA9 HIS 54 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 2djrA9 HIS 54 HB3 0.14 0.14 0.17 -0.04 3.20 3.60 2djrA9 HIS 54 HD2 0.36 -0.00 -0.06 -0.04 6.97 7.22 2djrA9 HIS 54 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 2djrA9 LEU 55 H 0.11 0.57 0.02 -0.55 8.37 8.53 2djrA9 LEU 55 HA 0.12 -0.02 0.45 -0.75 4.35 4.15 2djrA9 LEU 55 HB2 -0.05 0.07 0.16 -0.04 1.64 1.78 2djrA9 LEU 55 HB3 -0.20 0.01 -0.03 -0.04 1.64 1.38 2djrA9 LEU 55 HG 0.16 0.08 -0.03 -0.04 1.64 1.81 2djrA9 LEU 55 HD13 -0.74 -0.02 -0.09 -0.04 0.93 0.04 2djrA9 LEU 55 HD23 -0.42 0.00 0.02 -0.04 0.89 0.45 2djrA9 LYS 56 H 0.08 0.83 -0.06 -0.55 8.42 8.72 2djrA9 LYS 56 HA 0.03 0.01 0.32 -0.75 4.32 3.93 2djrA9 LYS 56 HB2 0.06 0.09 -0.07 -0.04 1.87 1.91 2djrA9 LYS 56 HB3 0.04 -0.00 0.06 -0.04 1.79 1.84 2djrA9 LYS 56 HG2 0.12 -0.01 -0.05 -0.04 1.46 1.48 2djrA9 LYS 56 HG3 0.24 -0.06 -0.02 -0.04 1.46 1.58 2djrA9 LYS 56 HD2 0.23 -0.10 -0.14 -0.04 1.69 1.63 2djrA9 LYS 56 HD3 0.12 0.04 -0.28 -0.04 1.68 1.52 2djrA9 LYS 56 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.83 2djrA9 LYS 56 HE3 -0.09 -0.04 -0.17 -0.04 2.99 2.65 2djrA9 SER 57 H -0.05 0.08 -0.94 -0.55 8.46 7.02 2djrA9 SER 57 HA -0.04 0.10 0.61 -0.75 4.49 4.41 2djrA9 SER 57 HB2 -0.00 0.15 0.17 -0.04 3.95 4.23 2djrA9 SER 57 HB3 -0.09 0.04 0.29 -0.04 3.93 4.14 2djrA9 MET 58 H -0.26 0.30 0.06 -0.55 8.47 8.02 2djrA9 MET 58 HA -0.17 0.23 0.95 -0.75 4.52 4.77 2djrA9 MET 58 HB2 -0.34 -0.01 0.08 -0.04 2.15 1.84 2djrA9 MET 58 HB3 -0.28 0.02 -0.04 -0.04 2.03 1.69 2djrA9 MET 58 HG2 -0.90 0.14 0.10 -0.04 2.63 1.93 2djrA9 MET 58 HG3 -1.39 0.00 -0.02 -0.04 2.56 1.11 2djrA9 MET 58 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.00 2djrA9 HIS 59 H -0.27 0.21 0.28 -0.55 8.41 8.09 2djrA9 HIS 59 HA -0.07 0.10 0.80 -0.75 4.63 4.70 2djrA9 HIS 59 HB2 -0.18 -0.01 0.28 -0.04 3.26 3.31 2djrA9 HIS 59 HB3 -0.13 -0.09 0.23 -0.04 3.20 3.17 2djrA9 HIS 59 HD2 -0.06 0.04 -0.01 -0.04 6.97 6.89 2djrA9 HIS 59 HE1 -0.02 -0.09 -0.01 -0.04 7.75 7.58 2djrA9 ARG 60 H -0.05 0.17 -0.73 -0.55 8.46 7.30 2djrA9 ARG 60 HA 0.03 0.00 0.32 -0.75 4.34 3.94 2djrA9 ARG 60 HB2 -0.01 0.39 0.02 -0.04 1.90 2.25 2djrA9 ARG 60 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.67 2djrA9 ARG 60 HG2 0.02 -0.05 -0.23 -0.04 1.67 1.36 2djrA9 ARG 60 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 2djrA9 ARG 60 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2djrA9 ARG 60 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2djrA9 GLU 61 H 0.01 0.15 -0.37 -0.55 8.60 7.84 2djrA9 GLU 61 HA 0.03 0.12 0.50 -0.75 4.29 4.18 2djrA9 GLU 61 HB2 0.02 0.00 0.07 -0.04 2.09 2.15 2djrA9 GLU 61 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 2djrA9 GLU 61 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.25 2djrA9 GLU 61 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 2djrA9 GLU 62 H 0.05 0.06 -0.15 -0.55 8.60 8.02 2djrA9 GLU 62 HA 0.06 0.06 0.35 -0.75 4.29 4.00 2djrA9 GLU 62 HB2 0.06 0.04 0.20 -0.04 2.09 2.35 2djrA9 GLU 62 HB3 0.04 0.03 -0.04 -0.04 1.99 1.97 2djrA9 GLU 62 HG2 0.06 0.01 0.05 -0.04 2.34 2.42 2djrA9 GLU 62 HG3 0.06 0.04 0.04 -0.04 2.34 2.43 2djrA9 LEU 63 H 0.04 0.53 -0.23 -0.55 8.37 8.17 2djrA9 LEU 63 HA 0.19 0.03 0.30 -0.75 4.35 4.10 2djrA9 LEU 63 HB2 0.11 0.11 0.05 -0.04 1.64 1.87 2djrA9 LEU 63 HB3 0.24 -0.03 -0.06 -0.04 1.64 1.76 2djrA9 LEU 63 HG -0.04 0.25 -0.09 -0.04 1.64 1.72 2djrA9 LEU 63 HD13 0.17 -0.05 -0.22 -0.04 0.93 0.80 2djrA9 LEU 63 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.45 2djrA9 GLU 64 H 0.09 0.35 -0.17 -0.55 8.60 8.32 2djrA9 GLU 64 HA 0.09 0.07 0.35 -0.75 4.29 4.05 2djrA9 GLU 64 HB2 0.04 0.10 0.15 -0.04 2.09 2.35 2djrA9 GLU 64 HB3 0.04 -0.06 0.02 -0.04 1.99 1.96 2djrA9 GLU 64 HG2 0.06 0.12 0.20 -0.04 2.34 2.67 2djrA9 GLU 64 HG3 0.03 -0.05 0.08 -0.04 2.34 2.37 2djrA9 LYS 65 H 0.06 0.50 -0.28 -0.55 8.42 8.14 2djrA9 LYS 65 HA 0.03 -0.03 0.38 -0.75 4.32 3.95 2djrA9 LYS 65 HB2 0.05 0.25 0.15 -0.04 1.87 2.28 2djrA9 LYS 65 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 2djrA9 LYS 65 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 2djrA9 LYS 65 HG3 0.04 0.18 -0.00 -0.04 1.46 1.63 2djrA9 LYS 65 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2djrA9 LYS 65 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2djrA9 LYS 65 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 2djrA9 LYS 65 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2djrA9 SER 66 H 0.08 0.47 -0.40 -0.55 8.46 8.07 2djrA9 SER 66 HA -0.01 0.06 0.56 -0.75 4.49 4.35 2djrA9 SER 66 HB2 0.17 0.09 0.13 -0.04 3.95 4.31 2djrA9 SER 66 HB3 -0.04 -0.08 0.16 -0.04 3.93 3.93 2djrA9 GLY 67 H -0.01 0.37 -0.83 -0.55 8.43 7.41 2djrA9 GLY 67 HA2 -0.01 0.01 0.28 -0.51 4.01 3.79 2djrA9 GLY 67 HA3 -0.06 -0.04 0.35 -0.51 4.01 3.75 2djrA9 HIS 68 H 0.08 0.30 -0.24 -0.55 8.41 8.01 2djrA9 HIS 68 HA 0.07 0.16 0.88 -0.75 4.63 4.98 2djrA9 HIS 68 HB2 0.14 0.13 -0.25 -0.04 3.26 3.24 2djrA9 HIS 68 HB3 0.16 -0.14 -0.14 -0.04 3.20 3.04 2djrA9 HIS 68 HD2 0.24 -0.05 -0.04 -0.04 6.97 7.07 2djrA9 HIS 68 HE1 0.23 -0.05 -0.02 -0.04 7.75 7.87 2djrA9 GLY 69 H 0.11 0.33 0.02 -0.55 8.43 8.34 2djrA9 GLY 69 HA2 0.03 0.11 0.79 -0.51 4.01 4.44 2djrA9 GLY 69 HA3 0.03 0.08 0.20 -0.51 4.01 3.81 2djrA9 GLN 70 H -0.02 0.19 0.09 -0.55 8.47 8.19 2djrA9 GLN 70 HA -0.06 0.08 0.30 -0.75 4.36 3.93 2djrA9 GLN 70 HB2 -0.02 0.24 -0.22 -0.04 2.15 2.12 2djrA9 GLN 70 HB3 -0.04 -0.03 0.23 -0.04 2.02 2.14 2djrA9 GLN 70 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.26 2djrA9 GLN 70 HG3 -0.02 0.03 -0.06 -0.04 2.39 2.31 2djrA9 GLN 70 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2djrA9 GLN 70 HE22 -0.03 0.02 0.00 -0.04 7.69 7.64 2djrA9 SER 71 H -0.13 0.08 -0.32 -0.55 8.46 7.54 2djrA9 SER 71 HA -0.18 0.19 0.47 -0.75 4.49 4.22 2djrA9 SER 71 HB2 -0.60 -0.02 -0.00 -0.04 3.95 3.29 2djrA9 SER 71 HB3 -0.59 -0.03 0.11 -0.04 3.93 3.38 2djrA9 GLY 72 H -0.14 0.31 -1.06 -0.55 8.43 6.99 2djrA9 GLY 72 HA2 -0.16 0.08 0.29 -0.51 4.01 3.71 2djrA9 GLY 72 HA3 -0.22 0.08 0.45 -0.51 4.01 3.80 2djrA9 PRO 73 HA -0.05 0.13 0.40 -0.51 4.44 4.41 2djrA9 PRO 73 HB2 -0.04 0.04 0.05 -0.04 2.28 2.29 2djrA9 PRO 73 HB3 -0.04 0.07 0.11 -0.04 2.02 2.11 2djrA9 PRO 73 HG2 -0.06 0.03 -0.01 -0.04 2.03 1.95 2djrA9 PRO 73 HG3 -0.05 0.08 0.05 -0.04 2.03 2.07 2djrA9 PRO 73 HD2 -0.10 0.08 0.16 -0.04 3.68 3.78 2djrA9 PRO 73 HD3 -0.08 0.18 0.12 -0.04 3.65 3.83 2djrA9 SER 74 H -0.08 0.03 -0.70 -0.55 8.46 7.16 2djrA9 SER 74 HA -0.04 0.15 0.57 -0.75 4.49 4.42 2djrA9 SER 74 HB2 -0.04 0.03 0.14 -0.04 3.95 4.04 2djrA9 SER 74 HB3 -0.05 -0.01 0.02 -0.04 3.93 3.85 2djrA9 SER 75 H -0.04 0.36 -0.80 -0.55 8.46 7.43 2djrA9 SER 75 HA -0.04 0.19 0.74 -0.75 4.49 4.63 2djrA9 SER 75 HB2 -0.05 0.05 -0.05 -0.04 3.95 3.86 2djrA9 SER 75 HB3 -0.03 0.01 0.08 -0.04 3.93 3.94 2djrA9 GLY 76 H -0.03 0.07 -0.56 -0.55 8.43 7.38 2djrA9 GLY 76 HA2 -0.02 0.15 0.31 -0.51 4.01 3.94 2djrA9 GLY 76 HA3 -0.02 0.03 0.12 -0.51 4.01 3.64