============================================================================= 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 1.916 -3.804 8.595 -99.200 -91.000 TRP6 11 1.020 -0.049 -3.964 7.301 -99.200 -91.000 TYR 13 0.840 4.395 5.881 8.184 -99.200 -91.000 PHE 14 1.000 0.109 2.012 3.958 -99.200 -91.000 HIS 15 0.900 -7.872 1.779 8.610 -99.200 -91.000 HIS 23 0.900 -15.045 -11.535 -1.324 -99.200 -91.000 HIS 24 0.900 -10.003 -13.065 4.686 -99.200 -91.000 TYR 28 0.840 -7.913 -4.359 -1.625 -99.200 -91.000 TRP 52 1.040 7.821 -1.039 4.407 -99.200 -91.000 TRP6 52 1.020 8.753 0.739 5.646 -99.200 -91.000 HIS 54 0.900 0.418 4.633 -1.511 -99.200 -91.000 HIS 59 0.900 2.270 8.686 1.607 -99.200 -91.000 HIS 68 0.900 10.102 5.354 10.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA2 GLY 1 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 2djrA2 GLY 1 HA3 -0.01 -0.07 0.15 -0.51 4.01 3.57 2djrA2 SER 2 H -0.03 0.07 0.06 -0.55 8.46 8.02 2djrA2 SER 2 HA 0.01 0.02 0.36 -0.75 4.49 4.13 2djrA2 SER 2 HB2 -0.03 0.00 0.08 -0.04 3.95 3.96 2djrA2 SER 2 HB3 0.02 -0.04 -0.11 -0.04 3.93 3.75 2djrA2 SER 3 H 0.01 0.19 0.12 -0.55 8.46 8.24 2djrA2 SER 3 HA 0.00 0.07 0.74 -0.75 4.49 4.55 2djrA2 SER 3 HB2 0.01 -0.00 0.07 -0.04 3.95 3.98 2djrA2 SER 3 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.84 2djrA2 GLY 4 H 0.02 0.14 0.07 -0.55 8.43 8.11 2djrA2 GLY 4 HA2 0.04 -0.02 0.38 -0.51 4.01 3.90 2djrA2 GLY 4 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 2djrA2 SER 5 H 0.07 0.11 0.06 -0.55 8.46 8.15 2djrA2 SER 5 HA 0.06 0.24 0.91 -0.75 4.49 4.95 2djrA2 SER 5 HB2 0.10 0.06 -0.15 -0.04 3.95 3.92 2djrA2 SER 5 HB3 0.15 -0.04 -0.04 -0.04 3.93 3.96 2djrA2 SER 6 H 0.05 0.15 0.10 -0.55 8.46 8.22 2djrA2 SER 6 HA 0.03 0.06 0.49 -0.75 4.49 4.31 2djrA2 SER 6 HB2 0.01 0.06 0.08 -0.04 3.95 4.07 2djrA2 SER 6 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 2djrA2 GLY 7 H 0.01 0.16 0.18 -0.55 8.43 8.22 2djrA2 GLY 7 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2djrA2 GLY 7 HA3 -0.20 0.16 0.38 -0.51 4.01 3.83 2djrA2 SER 8 H 0.21 0.23 -0.27 -0.55 8.46 8.08 2djrA2 SER 8 HA 0.41 0.16 0.84 -0.75 4.49 5.14 2djrA2 SER 8 HB2 0.48 -0.01 0.08 -0.04 3.95 4.46 2djrA2 SER 8 HB3 0.25 0.06 -0.28 -0.04 3.93 3.92 2djrA2 GLU 9 H 0.57 0.15 -0.27 -0.55 8.60 8.50 2djrA2 GLU 9 HA 0.19 0.24 0.68 -0.75 4.29 4.66 2djrA2 GLU 9 HB2 0.13 0.09 0.08 -0.04 2.09 2.34 2djrA2 GLU 9 HB3 0.21 0.01 0.04 -0.04 1.99 2.20 2djrA2 GLU 9 HG2 0.52 -0.06 -0.03 -0.04 2.34 2.72 2djrA2 GLU 9 HG3 0.39 0.03 -0.31 -0.04 2.34 2.40 2djrA2 ALA 10 H -0.02 0.11 -0.19 -0.55 8.40 7.76 2djrA2 ALA 10 HA -0.62 0.15 0.29 -0.75 4.34 3.41 2djrA2 ALA 10 HB3 -2.43 0.02 -0.04 -0.04 1.41 -1.07 2djrA2 TRP 11 H -0.01 0.11 -0.91 -0.55 7.97 6.62 2djrA2 TRP 11 HA 0.01 0.02 0.28 -0.75 4.62 4.17 2djrA2 TRP 11 HB2 -0.02 0.11 -0.00 -0.04 3.23 3.28 2djrA2 TRP 11 HB3 -0.00 0.09 -0.02 -0.04 3.23 3.25 2djrA2 TRP 11 HD1 0.02 0.32 0.04 -0.04 7.22 7.56 2djrA2 TRP 11 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.11 2djrA2 TRP 11 HE3 0.04 0.09 -0.10 -0.04 7.59 7.59 2djrA2 TRP 11 HZ2 -0.04 0.02 -0.07 -0.04 7.44 7.30 2djrA2 TRP 11 HZ3 -0.02 -0.06 -0.18 -0.04 7.13 6.83 2djrA2 TRP 11 HH2 -0.07 0.01 -0.12 -0.04 7.19 6.97 2djrA2 GLU 12 H -0.01 0.45 -0.38 -0.55 8.60 8.12 2djrA2 GLU 12 HA -0.05 0.09 0.37 -0.75 4.29 3.94 2djrA2 GLU 12 HB2 -0.61 0.03 0.02 -0.04 2.09 1.49 2djrA2 GLU 12 HB3 -0.38 0.00 0.08 -0.04 1.99 1.66 2djrA2 GLU 12 HG2 -0.01 -0.02 0.10 -0.04 2.34 2.37 2djrA2 GLU 12 HG3 -0.06 -0.03 0.06 -0.04 2.34 2.27 2djrA2 TYR 13 H 0.07 0.34 -0.81 -0.55 8.29 7.34 2djrA2 TYR 13 HA -0.14 0.23 0.81 -0.75 4.56 4.70 2djrA2 TYR 13 HB2 -0.15 0.06 0.04 -0.04 3.06 2.97 2djrA2 TYR 13 HB3 -0.40 -0.11 0.13 -0.04 2.98 2.56 2djrA2 TYR 13 HD2 -0.21 0.06 -0.04 -0.04 7.15 6.93 2djrA2 TYR 13 HE2 -0.11 -0.01 -0.11 -0.04 6.85 6.58 2djrA2 PHE 14 H 0.23 0.77 -0.12 -0.55 8.34 8.67 2djrA2 PHE 14 HA 0.05 0.17 0.69 -0.75 4.62 4.77 2djrA2 PHE 14 HB2 0.09 -0.03 -0.09 -0.04 3.15 3.09 2djrA2 PHE 14 HB3 0.09 -0.09 -0.20 -0.04 3.06 2.80 2djrA2 PHE 14 HD2 -0.11 0.09 -0.36 -0.04 7.28 6.86 2djrA2 PHE 14 HE2 -0.18 0.01 -0.08 -0.04 7.38 7.09 2djrA2 PHE 14 HZ 0.15 0.02 -0.04 -0.04 7.32 7.41 2djrA2 HIS 15 H 0.09 0.46 0.19 -0.55 8.41 8.61 2djrA2 HIS 15 HA 0.15 0.13 0.87 -0.75 4.63 5.03 2djrA2 HIS 15 HB2 0.05 0.03 0.07 -0.04 3.26 3.37 2djrA2 HIS 15 HB3 0.06 0.02 -0.17 -0.04 3.20 3.06 2djrA2 HIS 15 HD2 0.02 0.03 -0.10 -0.04 6.97 6.87 2djrA2 HIS 15 HE1 0.03 -0.04 -0.14 -0.04 7.75 7.56 2djrA2 LEU 16 H 0.15 0.16 0.15 -0.55 8.37 8.28 2djrA2 LEU 16 HA 0.11 0.12 0.66 -0.75 4.35 4.49 2djrA2 LEU 16 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 2djrA2 LEU 16 HB3 0.02 -0.03 0.10 -0.04 1.64 1.69 2djrA2 LEU 16 HG -0.11 -0.04 0.04 -0.04 1.64 1.49 2djrA2 LEU 16 HD13 -0.23 0.01 0.01 -0.04 0.93 0.68 2djrA2 LEU 16 HD23 0.13 0.04 -0.07 -0.04 0.89 0.94 2djrA2 ALA 17 H 0.08 0.18 0.30 -0.55 8.40 8.41 2djrA2 ALA 17 HA 0.19 0.23 0.78 -0.75 4.34 4.78 2djrA2 ALA 17 HB3 0.07 0.00 0.09 -0.04 1.41 1.53 2djrA2 PRO 18 HA 0.01 0.04 0.45 -0.51 4.44 4.43 2djrA2 PRO 18 HB2 0.01 0.08 -0.10 -0.04 2.28 2.22 2djrA2 PRO 18 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2djrA2 PRO 18 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 2djrA2 PRO 18 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2djrA2 PRO 18 HD2 0.08 0.07 0.24 -0.04 3.68 4.02 2djrA2 PRO 18 HD3 0.06 0.24 0.23 -0.04 3.65 4.13 2djrA2 ALA 19 H 0.00 0.13 0.13 -0.55 8.40 8.12 2djrA2 ALA 19 HA 0.00 0.07 0.33 -0.75 4.34 3.98 2djrA2 ALA 19 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 2djrA2 ARG 20 H 0.00 0.37 0.47 -0.55 8.46 8.74 2djrA2 ARG 20 HA -0.01 0.21 0.84 -0.75 4.34 4.63 2djrA2 ARG 20 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.87 2djrA2 ARG 20 HB3 0.00 -0.03 -0.11 -0.04 1.80 1.62 2djrA2 ARG 20 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 2djrA2 ARG 20 HG3 0.00 -0.02 0.16 -0.04 1.67 1.77 2djrA2 ARG 20 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.05 2djrA2 ARG 20 HD3 -0.01 0.07 -0.61 -0.04 3.22 2.63 2djrA2 ALA 21 H -0.02 -0.00 0.13 -0.55 8.40 7.96 2djrA2 ALA 21 HA -0.04 0.13 0.53 -0.75 4.34 4.21 2djrA2 ALA 21 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.37 2djrA2 GLY 22 H -0.04 0.09 -0.19 -0.55 8.43 7.74 2djrA2 GLY 22 HA2 -0.08 0.10 0.19 -0.51 4.01 3.71 2djrA2 GLY 22 HA3 -0.23 0.01 0.42 -0.51 4.01 3.69 2djrA2 HIS 23 H -0.59 0.07 0.04 -0.55 8.41 7.39 2djrA2 HIS 23 HA 0.08 -0.01 0.34 -0.75 4.63 4.29 2djrA2 HIS 23 HB2 0.10 0.04 0.00 -0.04 3.26 3.36 2djrA2 HIS 23 HB3 0.14 0.01 0.09 -0.04 3.20 3.40 2djrA2 HIS 23 HD2 0.05 -0.01 -0.00 -0.04 6.97 6.96 2djrA2 HIS 23 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 2djrA2 HIS 24 H 0.30 0.01 0.16 -0.55 8.41 8.33 2djrA2 HIS 24 HA 0.05 0.05 0.39 -0.75 4.63 4.36 2djrA2 HIS 24 HB2 0.04 0.00 0.14 -0.04 3.26 3.40 2djrA2 HIS 24 HB3 0.05 -0.07 0.17 -0.04 3.20 3.31 2djrA2 HIS 24 HD2 0.02 -0.08 -0.04 -0.04 6.97 6.83 2djrA2 HIS 24 HE1 0.03 -0.07 -0.09 -0.04 7.75 7.58 2djrA2 PRO 25 HA -0.09 0.09 0.40 -0.51 4.44 4.33 2djrA2 PRO 25 HB2 -0.06 -0.01 0.13 -0.04 2.28 2.30 2djrA2 PRO 25 HB3 -0.03 -0.10 0.20 -0.04 2.02 2.05 2djrA2 PRO 25 HG2 -0.04 0.07 0.00 -0.04 2.03 2.01 2djrA2 PRO 25 HG3 -0.01 0.01 0.12 -0.04 2.03 2.11 2djrA2 PRO 25 HD2 0.08 0.09 0.22 -0.04 3.68 4.02 2djrA2 PRO 25 HD3 0.03 0.14 0.23 -0.04 3.65 4.00 2djrA2 ASN 26 H -0.07 0.21 0.17 -0.55 8.53 8.30 2djrA2 ASN 26 HA -0.03 -0.02 0.32 -0.75 4.76 4.27 2djrA2 ASN 26 HB2 -0.15 0.24 -0.27 -0.04 2.88 2.66 2djrA2 ASN 26 HB3 -0.03 -0.02 0.22 -0.04 2.79 2.93 2djrA2 ASN 26 HD21 -0.06 -0.03 -0.25 -0.04 7.03 6.65 2djrA2 ASN 26 HD22 -0.05 0.03 -0.05 -0.04 7.74 7.63 2djrA2 GLN 27 H 0.01 -0.03 -0.02 -0.55 8.47 7.89 2djrA2 GLN 27 HA 0.04 0.22 0.89 -0.75 4.36 4.76 2djrA2 GLN 27 HB2 0.25 -0.05 -0.04 -0.04 2.15 2.28 2djrA2 GLN 27 HB3 0.07 0.21 -0.14 -0.04 2.02 2.11 2djrA2 GLN 27 HG2 0.07 -0.05 0.02 -0.04 2.40 2.39 2djrA2 GLN 27 HG3 0.32 -0.06 -0.04 -0.04 2.39 2.56 2djrA2 GLN 27 HE21 0.25 -0.04 -0.10 -0.04 6.97 7.04 2djrA2 GLN 27 HE22 0.16 -0.03 -0.07 -0.04 7.69 7.71 2djrA2 TYR 28 H 0.19 0.03 0.18 -0.55 8.29 8.14 2djrA2 TYR 28 HA 0.03 0.18 0.84 -0.75 4.56 4.85 2djrA2 TYR 28 HB2 0.01 -0.02 -0.02 -0.04 3.06 3.00 2djrA2 TYR 28 HB3 0.01 0.02 -0.17 -0.04 2.98 2.80 2djrA2 TYR 28 HD2 0.01 -0.10 -0.40 -0.04 7.15 6.63 2djrA2 TYR 28 HE2 0.01 0.04 -0.09 -0.04 6.85 6.78 2djrA2 ALA 29 H 0.07 0.58 0.13 -0.55 8.40 8.64 2djrA2 ALA 29 HA 0.17 0.15 0.84 -0.75 4.34 4.75 2djrA2 ALA 29 HB3 0.17 0.03 -0.03 -0.04 1.41 1.55 2djrA2 THR 30 H -0.11 0.68 0.16 -0.55 8.28 8.45 2djrA2 THR 30 HA -0.04 0.17 0.70 -0.75 4.39 4.46 2djrA2 THR 30 HB -1.48 0.05 0.18 -0.04 4.32 3.02 2djrA2 THR 30 HG23 -0.02 0.03 -0.20 -0.04 1.22 0.98 2djrA2 CYS 31 H -0.03 0.71 0.24 -0.55 8.50 8.88 2djrA2 CYS 31 HA -1.02 0.28 0.71 -0.75 4.58 3.80 2djrA2 CYS 31 HB2 -0.19 0.22 0.27 -0.04 2.97 3.22 2djrA2 CYS 31 HB3 -0.13 -0.55 0.38 -0.04 2.97 2.64 2djrA2 ARG 32 H -0.32 0.53 -0.14 -0.55 8.46 7.98 2djrA2 ARG 32 HA -0.00 0.13 0.38 -0.75 4.34 4.09 2djrA2 ARG 32 HB2 -0.05 0.01 -0.08 -0.04 1.90 1.75 2djrA2 ARG 32 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 2djrA2 ARG 32 HG2 0.17 0.02 -0.16 -0.04 1.67 1.66 2djrA2 ARG 32 HG3 0.06 -0.11 -0.39 -0.04 1.67 1.19 2djrA2 ARG 32 HD2 0.12 0.04 -0.23 -0.04 3.22 3.12 2djrA2 ARG 32 HD3 0.02 0.11 -0.10 -0.04 3.22 3.21 2djrA2 LEU 33 H -0.27 -0.07 -0.51 -0.55 8.37 6.98 2djrA2 LEU 33 HA -0.09 0.23 0.72 -0.75 4.35 4.45 2djrA2 LEU 33 HB2 -0.55 -0.10 0.14 -0.04 1.64 1.08 2djrA2 LEU 33 HB3 -0.58 0.04 -0.03 -0.04 1.64 1.02 2djrA2 LEU 33 HG -0.08 -0.01 -0.03 -0.04 1.64 1.48 2djrA2 LEU 33 HD13 -1.01 -0.01 0.02 -0.04 0.93 -0.11 2djrA2 LEU 33 HD23 -0.07 0.03 0.01 -0.04 0.89 0.82 2djrA2 CYS 34 H -0.03 -0.15 0.05 -0.55 8.50 7.82 2djrA2 CYS 34 HA 0.06 0.29 0.90 -0.75 4.58 5.08 2djrA2 CYS 34 HB2 0.09 0.06 0.02 -0.04 2.97 3.11 2djrA2 CYS 34 HB3 0.23 0.02 -0.04 -0.04 2.97 3.14 2djrA2 GLY 35 H -0.02 -0.17 0.18 -0.55 8.43 7.88 2djrA2 GLY 35 HA2 -0.01 0.22 0.29 -0.51 4.01 4.00 2djrA2 GLY 35 HA3 0.02 0.20 0.82 -0.51 4.01 4.54 2djrA2 ARG 36 H 0.01 -0.12 0.17 -0.55 8.46 7.98 2djrA2 ARG 36 HA 0.01 0.19 0.69 -0.75 4.34 4.47 2djrA2 ARG 36 HB2 -0.03 -0.10 0.12 -0.04 1.90 1.84 2djrA2 ARG 36 HB3 -0.13 0.09 -0.06 -0.04 1.80 1.66 2djrA2 ARG 36 HG2 0.06 0.03 -0.15 -0.04 1.67 1.57 2djrA2 ARG 36 HG3 0.16 0.01 -0.02 -0.04 1.67 1.78 2djrA2 ARG 36 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 2djrA2 ARG 36 HD3 0.02 -0.02 0.06 -0.04 3.22 3.23 2djrA2 GLN 37 H 0.01 0.17 0.17 -0.55 8.47 8.29 2djrA2 GLN 37 HA 0.08 0.23 0.73 -0.75 4.36 4.65 2djrA2 GLN 37 HB2 0.08 0.00 0.16 -0.04 2.15 2.35 2djrA2 GLN 37 HB3 0.19 -0.04 -0.05 -0.04 2.02 2.08 2djrA2 GLN 37 HG2 0.02 0.01 -0.10 -0.04 2.40 2.29 2djrA2 GLN 37 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 2djrA2 GLN 37 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.94 2djrA2 GLN 37 HE22 -0.05 0.00 -0.02 -0.04 7.69 7.58 2djrA2 VAL 38 H 0.10 0.81 0.37 -0.55 8.24 8.96 2djrA2 VAL 38 HA -0.05 0.20 0.95 -0.75 4.13 4.48 2djrA2 VAL 38 HB -0.12 -0.05 0.08 -0.04 2.12 1.99 2djrA2 VAL 38 HG13 -0.19 -0.00 -0.27 -0.04 0.97 0.46 2djrA2 VAL 38 HG23 -0.14 0.06 -0.23 -0.04 0.95 0.60 2djrA2 SER 39 H -0.24 0.28 0.08 -0.55 8.46 8.02 2djrA2 SER 39 HA -0.41 0.09 1.00 -0.75 4.49 4.42 2djrA2 SER 39 HB2 -0.77 0.10 0.05 -0.04 3.95 3.29 2djrA2 SER 39 HB3 -2.96 -0.05 0.02 -0.04 3.93 0.90 2djrA2 ARG 40 H -0.15 0.17 0.09 -0.55 8.46 8.02 2djrA2 ARG 40 HA -0.12 0.03 0.39 -0.75 4.34 3.88 2djrA2 ARG 40 HB2 -0.03 0.06 0.00 -0.04 1.90 1.89 2djrA2 ARG 40 HB3 -0.11 -0.14 0.05 -0.04 1.80 1.56 2djrA2 ARG 40 HG2 -0.00 -0.05 0.10 -0.04 1.67 1.67 2djrA2 ARG 40 HG3 0.02 0.20 -0.02 -0.04 1.67 1.83 2djrA2 ARG 40 HD2 0.19 -0.10 -0.05 -0.04 3.22 3.21 2djrA2 ARG 40 HD3 0.21 0.06 -0.07 -0.04 3.22 3.38 2djrA2 GLY 41 H -0.08 0.05 -0.05 -0.55 8.43 7.80 2djrA2 GLY 41 HA2 -0.03 0.08 0.31 -0.51 4.01 3.86 2djrA2 GLY 41 HA3 -0.05 0.09 0.34 -0.51 4.01 3.88 2djrA2 PRO 42 HA 0.01 0.12 0.45 -0.51 4.44 4.51 2djrA2 PRO 42 HB2 -0.00 0.04 0.04 -0.04 2.28 2.32 2djrA2 PRO 42 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2djrA2 PRO 42 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 2djrA2 PRO 42 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2djrA2 PRO 42 HD2 -0.02 0.12 0.23 -0.04 3.68 3.97 2djrA2 PRO 42 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 2djrA2 GLY 43 H -0.02 0.12 -0.39 -0.55 8.43 7.60 2djrA2 GLY 43 HA2 -0.01 0.10 0.53 -0.51 4.01 4.12 2djrA2 GLY 43 HA3 -0.01 0.00 0.33 -0.51 4.01 3.81 2djrA2 VAL 44 H -0.00 0.24 -0.87 -0.55 8.24 7.06 2djrA2 VAL 44 HA -0.01 0.12 0.84 -0.75 4.13 4.33 2djrA2 VAL 44 HB -0.00 0.11 -0.04 -0.04 2.12 2.14 2djrA2 VAL 44 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 2djrA2 VAL 44 HG23 -0.04 -0.05 -0.16 -0.04 0.95 0.65 2djrA2 ASN 45 H 0.01 0.23 0.06 -0.55 8.53 8.28 2djrA2 ASN 45 HA 0.03 0.16 0.75 -0.75 4.76 4.95 2djrA2 ASN 45 HB2 0.01 0.06 -0.07 -0.04 2.88 2.84 2djrA2 ASN 45 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 2djrA2 ASN 45 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 2djrA2 ASN 45 HD22 0.01 0.11 -0.12 -0.04 7.74 7.70 2djrA2 VAL 46 H 0.03 0.14 0.10 -0.55 8.24 7.96 2djrA2 VAL 46 HA 0.04 -0.06 0.32 -0.75 4.13 3.68 2djrA2 VAL 46 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2djrA2 VAL 46 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.90 2djrA2 VAL 46 HG23 0.03 0.02 0.11 -0.04 0.95 1.07 2djrA2 GLY 47 H 0.01 0.11 0.03 -0.55 8.43 8.03 2djrA2 GLY 47 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.77 2djrA2 GLY 47 HA3 -0.03 0.20 0.72 -0.51 4.01 4.39 2djrA2 THR 48 H -0.02 0.31 -0.06 -0.55 8.28 7.97 2djrA2 THR 48 HA -0.15 0.18 0.89 -0.75 4.39 4.55 2djrA2 THR 48 HB -0.03 0.02 0.11 -0.04 4.32 4.39 2djrA2 THR 48 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 2djrA2 THR 49 H 0.23 0.28 -0.00 -0.55 8.28 8.23 2djrA2 THR 49 HA 0.01 0.07 0.31 -0.75 4.39 4.02 2djrA2 THR 49 HB -0.17 -0.21 0.07 -0.04 4.32 3.97 2djrA2 THR 49 HG23 -0.43 0.01 -0.04 -0.04 1.22 0.71 2djrA2 ALA 50 H -0.09 0.19 0.17 -0.55 8.40 8.12 2djrA2 ALA 50 HA -0.05 0.15 0.34 -0.75 4.34 4.03 2djrA2 ALA 50 HB3 -0.14 0.03 -0.01 -0.04 1.41 1.26 2djrA2 LEU 51 H -0.47 -0.03 -0.78 -0.55 8.37 6.54 2djrA2 LEU 51 HA -0.63 0.09 0.30 -0.75 4.35 3.36 2djrA2 LEU 51 HB2 -1.10 -0.06 -0.12 -0.04 1.64 0.32 2djrA2 LEU 51 HB3 -2.24 0.07 -0.13 -0.04 1.64 -0.70 2djrA2 LEU 51 HG -1.04 -0.08 -0.13 -0.04 1.64 0.35 2djrA2 LEU 51 HD13 -2.08 0.02 -0.22 -0.04 0.93 -1.39 2djrA2 LEU 51 HD23 -1.19 0.01 -0.13 -0.04 0.89 -0.45 2djrA2 TRP 52 H -0.20 0.39 -0.09 -0.55 7.97 7.52 2djrA2 TRP 52 HA -0.06 -0.02 0.34 -0.75 4.62 4.12 2djrA2 TRP 52 HB2 -0.11 0.17 -0.04 -0.04 3.23 3.21 2djrA2 TRP 52 HB3 -0.06 0.04 -0.06 -0.04 3.23 3.10 2djrA2 TRP 52 HD1 -0.17 -0.09 0.14 -0.04 7.22 7.06 2djrA2 TRP 52 HE1 -0.10 0.31 0.21 -0.04 10.20 10.57 2djrA2 TRP 52 HE3 -0.04 0.02 -0.01 -0.04 7.59 7.51 2djrA2 TRP 52 HZ2 -0.05 -0.37 -0.10 -0.04 7.44 6.87 2djrA2 TRP 52 HZ3 -0.06 0.08 -0.08 -0.04 7.13 7.02 2djrA2 TRP 52 HH2 -0.22 0.05 -0.12 -0.04 7.19 6.86 2djrA2 LYS 53 H 0.12 0.32 -0.41 -0.55 8.42 7.89 2djrA2 LYS 53 HA 0.08 0.04 0.28 -0.75 4.32 3.96 2djrA2 LYS 53 HB2 0.03 0.24 0.07 -0.04 1.87 2.17 2djrA2 LYS 53 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.78 2djrA2 LYS 53 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.41 2djrA2 LYS 53 HG3 0.04 0.03 -0.07 -0.04 1.46 1.42 2djrA2 LYS 53 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2djrA2 LYS 53 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2djrA2 LYS 53 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2djrA2 LYS 53 HE3 0.00 0.07 -0.01 -0.04 2.99 3.00 2djrA2 HIS 54 H 0.12 0.39 -0.39 -0.55 8.41 7.98 2djrA2 HIS 54 HA 0.04 0.09 0.52 -0.75 4.63 4.53 2djrA2 HIS 54 HB2 0.05 0.02 0.06 -0.04 3.26 3.35 2djrA2 HIS 54 HB3 0.17 0.14 0.15 -0.04 3.20 3.61 2djrA2 HIS 54 HD2 0.36 -0.01 -0.08 -0.04 6.97 7.19 2djrA2 HIS 54 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 2djrA2 LEU 55 H 0.14 0.51 -0.05 -0.55 8.37 8.42 2djrA2 LEU 55 HA 0.16 -0.01 0.50 -0.75 4.35 4.25 2djrA2 LEU 55 HB2 0.07 0.10 0.18 -0.04 1.64 1.94 2djrA2 LEU 55 HB3 -0.08 0.00 -0.02 -0.04 1.64 1.49 2djrA2 LEU 55 HG 0.21 0.11 -0.08 -0.04 1.64 1.84 2djrA2 LEU 55 HD13 -0.47 0.00 -0.07 -0.04 0.93 0.35 2djrA2 LEU 55 HD23 -0.28 -0.00 0.00 -0.04 0.89 0.57 2djrA2 LYS 56 H 0.11 0.79 -0.01 -0.55 8.42 8.75 2djrA2 LYS 56 HA 0.04 0.04 0.35 -0.75 4.32 3.99 2djrA2 LYS 56 HB2 0.06 0.07 -0.06 -0.04 1.87 1.90 2djrA2 LYS 56 HB3 0.05 0.01 0.07 -0.04 1.79 1.88 2djrA2 LYS 56 HG2 0.14 0.01 -0.04 -0.04 1.46 1.53 2djrA2 LYS 56 HG3 0.23 -0.03 0.02 -0.04 1.46 1.64 2djrA2 LYS 56 HD2 0.23 -0.12 -0.13 -0.04 1.69 1.63 2djrA2 LYS 56 HD3 0.10 0.02 -0.18 -0.04 1.68 1.58 2djrA2 LYS 56 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2djrA2 LYS 56 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.82 2djrA2 SER 57 H -0.03 0.05 -0.88 -0.55 8.46 7.05 2djrA2 SER 57 HA -0.03 0.11 0.61 -0.75 4.49 4.43 2djrA2 SER 57 HB2 0.00 0.11 0.15 -0.04 3.95 4.17 2djrA2 SER 57 HB3 -0.06 -0.04 0.27 -0.04 3.93 4.06 2djrA2 MET 58 H -0.23 0.21 -0.03 -0.55 8.47 7.87 2djrA2 MET 58 HA -0.17 0.23 0.92 -0.75 4.52 4.75 2djrA2 MET 58 HB2 -0.32 -0.01 0.09 -0.04 2.15 1.87 2djrA2 MET 58 HB3 -0.29 0.02 -0.06 -0.04 2.03 1.66 2djrA2 MET 58 HG2 -0.94 0.19 0.12 -0.04 2.63 1.97 2djrA2 MET 58 HG3 -1.39 0.01 -0.11 -0.04 2.56 1.04 2djrA2 MET 58 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 2djrA2 HIS 59 H -0.24 0.20 0.27 -0.55 8.41 8.09 2djrA2 HIS 59 HA -0.09 0.10 0.81 -0.75 4.63 4.69 2djrA2 HIS 59 HB2 -0.17 0.00 0.31 -0.04 3.26 3.36 2djrA2 HIS 59 HB3 -0.17 -0.11 0.25 -0.04 3.20 3.12 2djrA2 HIS 59 HD2 -0.09 0.03 0.00 -0.04 6.97 6.87 2djrA2 HIS 59 HE1 0.00 -0.10 -0.01 -0.04 7.75 7.60 2djrA2 ARG 60 H -0.05 0.15 -0.71 -0.55 8.46 7.30 2djrA2 ARG 60 HA 0.03 0.01 0.34 -0.75 4.34 3.97 2djrA2 ARG 60 HB2 -0.01 0.36 0.01 -0.04 1.90 2.22 2djrA2 ARG 60 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.66 2djrA2 ARG 60 HG2 0.00 -0.03 -0.18 -0.04 1.67 1.42 2djrA2 ARG 60 HG3 0.02 -0.05 0.08 -0.04 1.67 1.67 2djrA2 ARG 60 HD2 0.00 0.11 0.06 -0.04 3.22 3.35 2djrA2 ARG 60 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 2djrA2 GLU 61 H -0.01 0.13 -0.35 -0.55 8.60 7.83 2djrA2 GLU 61 HA 0.01 0.15 0.52 -0.75 4.29 4.21 2djrA2 GLU 61 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2djrA2 GLU 61 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 2djrA2 GLU 61 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 2djrA2 GLU 61 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.25 2djrA2 GLU 62 H 0.03 0.04 -0.20 -0.55 8.60 7.92 2djrA2 GLU 62 HA 0.02 0.07 0.40 -0.75 4.29 4.03 2djrA2 GLU 62 HB2 0.03 0.01 0.12 -0.04 2.09 2.20 2djrA2 GLU 62 HB3 -0.01 0.07 0.21 -0.04 1.99 2.22 2djrA2 GLU 62 HG2 -0.19 -0.03 -0.03 -0.04 2.34 2.05 2djrA2 GLU 62 HG3 -0.05 0.02 -0.38 -0.04 2.34 1.89 2djrA2 LEU 63 H -0.01 0.54 -0.05 -0.55 8.37 8.30 2djrA2 LEU 63 HA 0.10 -0.07 0.28 -0.75 4.35 3.92 2djrA2 LEU 63 HB2 0.08 0.09 0.03 -0.04 1.64 1.80 2djrA2 LEU 63 HB3 0.19 -0.02 -0.06 -0.04 1.64 1.72 2djrA2 LEU 63 HG -0.02 0.31 -0.04 -0.04 1.64 1.86 2djrA2 LEU 63 HD13 0.18 -0.04 -0.25 -0.04 0.93 0.78 2djrA2 LEU 63 HD23 -0.21 -0.04 -0.05 -0.04 0.89 0.55 2djrA2 GLU 64 H 0.05 0.21 -0.35 -0.55 8.60 7.97 2djrA2 GLU 64 HA 0.06 0.08 0.37 -0.75 4.29 4.04 2djrA2 GLU 64 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 2djrA2 GLU 64 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.93 2djrA2 GLU 64 HG2 0.04 -0.02 0.09 -0.04 2.34 2.40 2djrA2 GLU 64 HG3 0.03 0.18 0.14 -0.04 2.34 2.65 2djrA2 LYS 65 H 0.03 0.30 -0.25 -0.55 8.42 7.95 2djrA2 LYS 65 HA 0.01 -0.07 0.38 -0.75 4.32 3.89 2djrA2 LYS 65 HB2 0.02 0.13 0.22 -0.04 1.87 2.20 2djrA2 LYS 65 HB3 0.02 -0.11 0.05 -0.04 1.79 1.70 2djrA2 LYS 65 HG2 0.02 0.28 0.18 -0.04 1.46 1.90 2djrA2 LYS 65 HG3 0.02 -0.13 0.06 -0.04 1.46 1.36 2djrA2 LYS 65 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2djrA2 LYS 65 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 2djrA2 LYS 65 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 2djrA2 LYS 65 HE3 0.01 0.07 -0.00 -0.04 2.99 3.03 2djrA2 SER 66 H 0.03 0.31 -0.10 -0.55 8.46 8.16 2djrA2 SER 66 HA -0.04 0.01 0.43 -0.75 4.49 4.13 2djrA2 SER 66 HB2 0.05 -0.01 0.07 -0.04 3.95 4.03 2djrA2 SER 66 HB3 -0.08 0.05 0.02 -0.04 3.93 3.87 2djrA2 GLY 67 H -0.24 0.06 0.09 -0.55 8.43 7.80 2djrA2 GLY 67 HA2 -0.05 0.22 0.50 -0.51 4.01 4.17 2djrA2 GLY 67 HA3 -0.09 -0.05 0.40 -0.51 4.01 3.76 2djrA2 HIS 68 H -0.02 0.77 -0.76 -0.55 8.41 7.86 2djrA2 HIS 68 HA 0.10 0.02 0.89 -0.75 4.63 4.90 2djrA2 HIS 68 HB2 0.17 0.18 -0.01 -0.04 3.26 3.55 2djrA2 HIS 68 HB3 0.24 -0.09 -0.09 -0.04 3.20 3.21 2djrA2 HIS 68 HD2 0.16 0.11 -0.14 -0.04 6.97 7.05 2djrA2 HIS 68 HE1 0.21 0.02 -0.09 -0.04 7.75 7.85 2djrA2 GLY 69 H 0.12 -0.00 0.05 -0.55 8.43 8.06 2djrA2 GLY 69 HA2 0.06 0.20 0.66 -0.51 4.01 4.42 2djrA2 GLY 69 HA3 0.05 0.11 0.23 -0.51 4.01 3.89 2djrA2 GLN 70 H 0.04 0.09 0.09 -0.55 8.47 8.14 2djrA2 GLN 70 HA -0.02 0.25 0.58 -0.75 4.36 4.42 2djrA2 GLN 70 HB2 0.02 -0.04 0.15 -0.04 2.15 2.24 2djrA2 GLN 70 HB3 -0.01 0.03 0.18 -0.04 2.02 2.18 2djrA2 GLN 70 HG2 -0.00 0.08 -0.02 -0.04 2.40 2.42 2djrA2 GLN 70 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 2djrA2 GLN 70 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 2djrA2 GLN 70 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2djrA2 SER 71 H -0.06 0.24 -0.85 -0.55 8.46 7.25 2djrA2 SER 71 HA -0.13 -0.09 0.37 -0.75 4.49 3.88 2djrA2 SER 71 HB2 -0.64 -0.05 0.01 -0.04 3.95 3.22 2djrA2 SER 71 HB3 -0.28 -0.04 -0.02 -0.04 3.93 3.55 2djrA2 GLY 72 H -0.10 0.03 0.31 -0.55 8.43 8.13 2djrA2 GLY 72 HA2 -0.10 -0.10 0.34 -0.51 4.01 3.64 2djrA2 GLY 72 HA3 -0.11 0.30 0.87 -0.51 4.01 4.56 2djrA2 PRO 73 HA -0.02 0.03 0.46 -0.51 4.44 4.40 2djrA2 PRO 73 HB2 -0.02 -0.12 0.15 -0.04 2.28 2.26 2djrA2 PRO 73 HB3 -0.02 0.03 0.12 -0.04 2.02 2.12 2djrA2 PRO 73 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 2djrA2 PRO 73 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 2djrA2 PRO 73 HD2 -0.06 0.21 0.17 -0.04 3.68 3.96 2djrA2 PRO 73 HD3 -0.05 0.05 0.17 -0.04 3.65 3.78 2djrA2 SER 74 H -0.02 0.35 0.32 -0.55 8.46 8.57 2djrA2 SER 74 HA -0.02 0.10 0.23 -0.75 4.49 4.04 2djrA2 SER 74 HB2 -0.00 0.07 0.17 -0.04 3.95 4.14 2djrA2 SER 74 HB3 -0.00 -0.15 0.18 -0.04 3.93 3.91 2djrA2 SER 75 H -0.01 -0.03 -0.13 -0.55 8.46 7.75 2djrA2 SER 75 HA -0.01 0.06 0.37 -0.75 4.49 4.16 2djrA2 SER 75 HB2 -0.00 -0.11 0.04 -0.04 3.95 3.84 2djrA2 SER 75 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2djrA2 GLY 76 H -0.01 -0.15 -0.34 -0.55 8.43 7.38 2djrA2 GLY 76 HA2 -0.01 0.07 0.28 -0.51 4.01 3.85 2djrA2 GLY 76 HA3 -0.01 -0.06 0.16 -0.51 4.01 3.59