============================================================================= 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 1.388 -3.912 8.577 -99.200 -91.000 TRP6 11 1.020 -0.655 -3.899 7.396 -99.200 -91.000 TYR 13 0.840 4.435 5.877 8.039 -99.200 -91.000 PHE 14 1.000 0.046 2.043 3.943 -99.200 -91.000 HIS 15 0.900 -8.023 1.903 8.493 -99.200 -91.000 HIS 23 0.900 -15.105 -13.025 2.554 -99.200 -91.000 HIS 24 0.900 -8.061 -13.224 5.606 -99.200 -91.000 TYR 28 0.840 -8.330 -5.101 -1.161 -99.200 -91.000 TRP 52 1.040 8.171 -0.650 4.504 -99.200 -91.000 TRP6 52 1.020 9.059 1.229 5.619 -99.200 -91.000 HIS 54 0.900 0.432 4.576 -1.402 -99.200 -91.000 HIS 59 0.900 2.164 8.796 1.772 -99.200 -91.000 HIS 68 0.900 10.053 4.986 8.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA7 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.63 2djrA7 GLY 1 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.61 2djrA7 SER 2 H -0.00 0.15 0.03 -0.55 8.46 8.09 2djrA7 SER 2 HA 0.00 0.05 0.45 -0.75 4.49 4.23 2djrA7 SER 2 HB2 -0.00 0.21 0.01 -0.04 3.95 4.13 2djrA7 SER 2 HB3 -0.00 -0.06 -0.13 -0.04 3.93 3.69 2djrA7 SER 3 H 0.00 0.16 0.06 -0.55 8.46 8.14 2djrA7 SER 3 HA 0.00 0.05 0.43 -0.75 4.49 4.22 2djrA7 SER 3 HB2 0.01 0.05 0.03 -0.04 3.95 3.99 2djrA7 SER 3 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2djrA7 GLY 4 H 0.00 0.23 0.36 -0.55 8.43 8.48 2djrA7 GLY 4 HA2 0.00 -0.02 0.42 -0.51 4.01 3.90 2djrA7 GLY 4 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2djrA7 SER 5 H 0.01 0.07 0.20 -0.55 8.46 8.19 2djrA7 SER 5 HA 0.02 0.10 0.51 -0.75 4.49 4.37 2djrA7 SER 5 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 2djrA7 SER 5 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 2djrA7 SER 6 H 0.04 0.12 0.18 -0.55 8.46 8.26 2djrA7 SER 6 HA 0.05 0.22 0.82 -0.75 4.49 4.82 2djrA7 SER 6 HB2 0.07 0.00 0.14 -0.04 3.95 4.12 2djrA7 SER 6 HB3 0.10 -0.06 0.00 -0.04 3.93 3.93 2djrA7 GLY 7 H 0.08 0.26 0.13 -0.55 8.43 8.35 2djrA7 GLY 7 HA2 0.14 0.19 0.72 -0.51 4.01 4.55 2djrA7 GLY 7 HA3 0.11 0.12 0.47 -0.51 4.01 4.20 2djrA7 SER 8 H 0.18 0.42 -0.47 -0.55 8.46 8.04 2djrA7 SER 8 HA 0.32 0.08 0.59 -0.75 4.49 4.73 2djrA7 SER 8 HB2 0.43 0.01 0.18 -0.04 3.95 4.53 2djrA7 SER 8 HB3 0.27 0.02 0.03 -0.04 3.93 4.21 2djrA7 GLU 9 H 0.36 0.24 -0.82 -0.55 8.60 7.83 2djrA7 GLU 9 HA 0.19 0.20 0.58 -0.75 4.29 4.51 2djrA7 GLU 9 HB2 0.26 0.02 0.02 -0.04 2.09 2.35 2djrA7 GLU 9 HB3 0.49 0.00 -0.00 -0.04 1.99 2.44 2djrA7 GLU 9 HG2 0.37 -0.00 -0.09 -0.04 2.34 2.58 2djrA7 GLU 9 HG3 0.20 0.03 0.04 -0.04 2.34 2.57 2djrA7 ALA 10 H -0.05 0.20 0.01 -0.55 8.40 8.01 2djrA7 ALA 10 HA -0.51 0.13 0.30 -0.75 4.34 3.51 2djrA7 ALA 10 HB3 -1.67 0.01 0.03 -0.04 1.41 -0.25 2djrA7 TRP 11 H 0.06 0.09 -0.72 -0.55 7.97 6.85 2djrA7 TRP 11 HA 0.06 -0.01 0.25 -0.75 4.62 4.16 2djrA7 TRP 11 HB2 0.02 0.24 -0.00 -0.04 3.23 3.44 2djrA7 TRP 11 HB3 0.03 0.08 -0.04 -0.04 3.23 3.26 2djrA7 TRP 11 HD1 0.02 -0.00 0.04 -0.04 7.22 7.23 2djrA7 TRP 11 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 2djrA7 TRP 11 HE3 0.08 0.09 -0.11 -0.04 7.59 7.61 2djrA7 TRP 11 HZ2 -0.04 0.03 -0.05 -0.04 7.44 7.34 2djrA7 TRP 11 HZ3 0.03 -0.06 -0.18 -0.04 7.13 6.88 2djrA7 TRP 11 HH2 -0.03 0.02 -0.12 -0.04 7.19 7.01 2djrA7 GLU 12 H 0.15 0.54 -0.43 -0.55 8.60 8.32 2djrA7 GLU 12 HA 0.02 0.06 0.39 -0.75 4.29 4.01 2djrA7 GLU 12 HB2 -0.36 0.05 0.05 -0.04 2.09 1.78 2djrA7 GLU 12 HB3 -0.29 -0.03 0.09 -0.04 1.99 1.73 2djrA7 GLU 12 HG2 0.08 -0.01 0.15 -0.04 2.34 2.52 2djrA7 GLU 12 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 2djrA7 TYR 13 H 0.25 0.56 -0.56 -0.55 8.29 7.99 2djrA7 TYR 13 HA -0.14 0.19 0.79 -0.75 4.56 4.66 2djrA7 TYR 13 HB2 -0.01 0.06 0.07 -0.04 3.06 3.14 2djrA7 TYR 13 HB3 -0.40 -0.14 0.17 -0.04 2.98 2.56 2djrA7 TYR 13 HD2 -0.20 0.04 0.00 -0.04 7.15 6.95 2djrA7 TYR 13 HE2 -0.04 -0.00 -0.13 -0.04 6.85 6.64 2djrA7 PHE 14 H 0.30 0.77 -0.21 -0.55 8.34 8.65 2djrA7 PHE 14 HA 0.08 0.12 0.66 -0.75 4.62 4.73 2djrA7 PHE 14 HB2 0.12 -0.02 -0.12 -0.04 3.15 3.09 2djrA7 PHE 14 HB3 0.09 -0.11 -0.22 -0.04 3.06 2.77 2djrA7 PHE 14 HD2 -0.07 0.09 -0.39 -0.04 7.28 6.88 2djrA7 PHE 14 HE2 -0.16 0.01 -0.08 -0.04 7.38 7.10 2djrA7 PHE 14 HZ 0.17 -0.01 -0.05 -0.04 7.32 7.40 2djrA7 HIS 15 H 0.15 0.39 0.18 -0.55 8.41 8.59 2djrA7 HIS 15 HA 0.19 0.11 0.84 -0.75 4.63 5.02 2djrA7 HIS 15 HB2 0.06 0.02 0.08 -0.04 3.26 3.38 2djrA7 HIS 15 HB3 0.08 0.01 -0.19 -0.04 3.20 3.05 2djrA7 HIS 15 HD2 0.03 0.03 -0.12 -0.04 6.97 6.87 2djrA7 HIS 15 HE1 0.05 -0.04 -0.13 -0.04 7.75 7.58 2djrA7 LEU 16 H 0.17 0.13 0.16 -0.55 8.37 8.28 2djrA7 LEU 16 HA 0.17 0.12 0.67 -0.75 4.35 4.56 2djrA7 LEU 16 HB2 0.03 -0.07 0.14 -0.04 1.64 1.70 2djrA7 LEU 16 HB3 0.08 0.30 0.17 -0.04 1.64 2.15 2djrA7 LEU 16 HG -0.20 -0.10 0.06 -0.04 1.64 1.36 2djrA7 LEU 16 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.57 2djrA7 LEU 16 HD23 0.22 0.05 0.09 -0.04 0.89 1.21 2djrA7 ALA 17 H 0.13 0.19 0.27 -0.55 8.40 8.45 2djrA7 ALA 17 HA 0.23 0.17 0.71 -0.75 4.34 4.69 2djrA7 ALA 17 HB3 0.10 -0.00 0.04 -0.04 1.41 1.50 2djrA7 PRO 18 HA 0.06 0.03 0.46 -0.51 4.44 4.47 2djrA7 PRO 18 HB2 0.04 0.06 -0.04 -0.04 2.28 2.30 2djrA7 PRO 18 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 2djrA7 PRO 18 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 2djrA7 PRO 18 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 2djrA7 PRO 18 HD2 0.10 0.06 0.22 -0.04 3.68 4.01 2djrA7 PRO 18 HD3 0.10 0.18 0.20 -0.04 3.65 4.09 2djrA7 ALA 19 H 0.05 0.12 0.17 -0.55 8.40 8.20 2djrA7 ALA 19 HA 0.06 0.18 0.85 -0.75 4.34 4.67 2djrA7 ALA 19 HB3 0.08 0.02 -0.19 -0.04 1.41 1.28 2djrA7 ARG 20 H 0.09 0.13 0.10 -0.55 8.46 8.23 2djrA7 ARG 20 HA 0.03 0.16 0.84 -0.75 4.34 4.62 2djrA7 ARG 20 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 2djrA7 ARG 20 HB3 0.04 0.02 -0.01 -0.04 1.80 1.82 2djrA7 ARG 20 HG2 0.14 -0.05 0.08 -0.04 1.67 1.79 2djrA7 ARG 20 HG3 0.10 0.05 -0.16 -0.04 1.67 1.62 2djrA7 ARG 20 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2djrA7 ARG 20 HD3 0.10 -0.01 -0.01 -0.04 3.22 3.26 2djrA7 ALA 21 H 0.01 0.12 0.11 -0.55 8.40 8.09 2djrA7 ALA 21 HA -0.01 -0.00 0.31 -0.75 4.34 3.88 2djrA7 ALA 21 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 2djrA7 GLY 22 H -0.04 0.11 0.04 -0.55 8.43 7.99 2djrA7 GLY 22 HA2 -0.13 -0.04 0.36 -0.51 4.01 3.69 2djrA7 GLY 22 HA3 -0.28 0.15 0.85 -0.51 4.01 4.22 2djrA7 HIS 23 H -0.23 0.28 0.04 -0.55 8.41 7.95 2djrA7 HIS 23 HA -0.20 0.06 0.66 -0.75 4.63 4.40 2djrA7 HIS 23 HB2 -0.06 -0.03 0.06 -0.04 3.26 3.19 2djrA7 HIS 23 HB3 -0.19 0.02 0.07 -0.04 3.20 3.05 2djrA7 HIS 23 HD2 -0.09 0.01 -0.01 -0.04 6.97 6.83 2djrA7 HIS 23 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2djrA7 HIS 24 H -0.64 0.09 0.16 -0.55 8.41 7.48 2djrA7 HIS 24 HA 0.04 0.18 0.50 -0.75 4.63 4.59 2djrA7 HIS 24 HB2 0.02 -0.04 0.07 -0.04 3.26 3.27 2djrA7 HIS 24 HB3 0.02 0.07 0.10 -0.04 3.20 3.34 2djrA7 HIS 24 HD2 0.03 0.06 0.07 -0.04 6.97 7.07 2djrA7 HIS 24 HE1 0.02 0.08 -0.07 -0.04 7.75 7.74 2djrA7 PRO 25 HA 0.10 0.19 0.38 -0.51 4.44 4.60 2djrA7 PRO 25 HB2 0.05 0.02 0.08 -0.04 2.28 2.38 2djrA7 PRO 25 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 2djrA7 PRO 25 HG2 0.03 0.02 -0.01 -0.04 2.03 2.02 2djrA7 PRO 25 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2djrA7 PRO 25 HD2 0.13 0.07 0.19 -0.04 3.68 4.03 2djrA7 PRO 25 HD3 0.08 0.17 0.17 -0.04 3.65 4.04 2djrA7 ASN 26 H 0.31 0.01 -0.95 -0.55 8.53 7.36 2djrA7 ASN 26 HA 0.11 0.18 0.67 -0.75 4.76 4.96 2djrA7 ASN 26 HB2 -0.07 0.00 0.07 -0.04 2.88 2.84 2djrA7 ASN 26 HB3 0.02 0.03 0.10 -0.04 2.79 2.90 2djrA7 ASN 26 HD21 -0.09 0.03 -0.01 -0.04 7.03 6.92 2djrA7 ASN 26 HD22 -0.33 -0.01 -0.00 -0.04 7.74 7.37 2djrA7 GLN 27 H 0.16 0.26 -0.57 -0.55 8.47 7.78 2djrA7 GLN 27 HA 0.02 0.13 0.76 -0.75 4.36 4.52 2djrA7 GLN 27 HB2 0.16 -0.03 0.01 -0.04 2.15 2.25 2djrA7 GLN 27 HB3 0.07 0.08 -0.02 -0.04 2.02 2.10 2djrA7 GLN 27 HG2 0.33 -0.02 -0.10 -0.04 2.40 2.57 2djrA7 GLN 27 HG3 0.19 -0.00 -0.09 -0.04 2.39 2.45 2djrA7 GLN 27 HE21 0.07 -0.11 -0.10 -0.04 6.97 6.78 2djrA7 GLN 27 HE22 0.10 -0.08 -0.24 -0.04 7.69 7.43 2djrA7 TYR 28 H 0.19 0.24 0.10 -0.55 8.29 8.27 2djrA7 TYR 28 HA 0.05 0.06 0.49 -0.75 4.56 4.41 2djrA7 TYR 28 HB2 0.03 0.00 -0.14 -0.04 3.06 2.91 2djrA7 TYR 28 HB3 0.02 -0.02 -0.09 -0.04 2.98 2.85 2djrA7 TYR 28 HD2 0.00 -0.12 -0.31 -0.04 7.15 6.68 2djrA7 TYR 28 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.73 2djrA7 ALA 29 H 0.18 0.22 -0.01 -0.55 8.40 8.23 2djrA7 ALA 29 HA 0.23 0.21 0.84 -0.75 4.34 4.86 2djrA7 ALA 29 HB3 0.17 0.02 -0.05 -0.04 1.41 1.51 2djrA7 THR 30 H -0.07 0.67 0.11 -0.55 8.28 8.45 2djrA7 THR 30 HA -0.03 0.14 0.74 -0.75 4.39 4.48 2djrA7 THR 30 HB -1.31 0.05 0.14 -0.04 4.32 3.15 2djrA7 THR 30 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 2djrA7 CYS 31 H -0.01 0.57 0.14 -0.55 8.50 8.65 2djrA7 CYS 31 HA -0.97 0.29 0.72 -0.75 4.58 3.86 2djrA7 CYS 31 HB2 -0.26 0.24 0.27 -0.04 2.97 3.17 2djrA7 CYS 31 HB3 -0.12 -0.57 0.35 -0.04 2.97 2.60 2djrA7 ARG 32 H -0.32 0.61 -0.14 -0.55 8.46 8.06 2djrA7 ARG 32 HA -0.00 0.15 0.45 -0.75 4.34 4.18 2djrA7 ARG 32 HB2 -0.07 0.02 -0.05 -0.04 1.90 1.75 2djrA7 ARG 32 HB3 -0.02 0.01 0.08 -0.04 1.80 1.83 2djrA7 ARG 32 HG2 0.14 -0.00 -0.15 -0.04 1.67 1.61 2djrA7 ARG 32 HG3 0.07 -0.09 -0.33 -0.04 1.67 1.29 2djrA7 ARG 32 HD2 0.07 0.09 -0.22 -0.04 3.22 3.12 2djrA7 ARG 32 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.15 2djrA7 LEU 33 H -0.24 -0.06 -0.37 -0.55 8.37 7.15 2djrA7 LEU 33 HA -0.09 0.23 0.74 -0.75 4.35 4.48 2djrA7 LEU 33 HB2 -0.54 -0.13 0.13 -0.04 1.64 1.06 2djrA7 LEU 33 HB3 -0.47 0.03 0.00 -0.04 1.64 1.16 2djrA7 LEU 33 HG -0.16 -0.01 0.01 -0.04 1.64 1.43 2djrA7 LEU 33 HD13 -0.95 -0.01 0.03 -0.04 0.93 -0.04 2djrA7 LEU 33 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.83 2djrA7 CYS 34 H 0.01 -0.17 0.03 -0.55 8.50 7.83 2djrA7 CYS 34 HA 0.07 0.29 0.90 -0.75 4.58 5.08 2djrA7 CYS 34 HB2 0.08 0.06 0.01 -0.04 2.97 3.08 2djrA7 CYS 34 HB3 0.18 0.02 -0.05 -0.04 2.97 3.08 2djrA7 GLY 35 H -0.00 -0.22 0.15 -0.55 8.43 7.81 2djrA7 GLY 35 HA2 -0.01 0.28 0.30 -0.51 4.01 4.07 2djrA7 GLY 35 HA3 0.02 0.22 0.86 -0.51 4.01 4.59 2djrA7 ARG 36 H 0.02 -0.12 0.18 -0.55 8.46 7.98 2djrA7 ARG 36 HA -0.01 0.18 0.74 -0.75 4.34 4.50 2djrA7 ARG 36 HB2 -0.09 -0.09 0.11 -0.04 1.90 1.79 2djrA7 ARG 36 HB3 -0.09 0.11 -0.02 -0.04 1.80 1.76 2djrA7 ARG 36 HG2 0.06 -0.01 -0.19 -0.04 1.67 1.50 2djrA7 ARG 36 HG3 0.19 -0.00 -0.02 -0.04 1.67 1.79 2djrA7 ARG 36 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 2djrA7 ARG 36 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 2djrA7 GLN 37 H -0.02 0.16 0.20 -0.55 8.47 8.26 2djrA7 GLN 37 HA 0.05 0.33 0.72 -0.75 4.36 4.70 2djrA7 GLN 37 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.23 2djrA7 GLN 37 HB3 0.04 -0.04 -0.02 -0.04 2.02 1.96 2djrA7 GLN 37 HG2 -0.03 0.03 -0.07 -0.04 2.40 2.30 2djrA7 GLN 37 HG3 -0.03 0.02 0.10 -0.04 2.39 2.43 2djrA7 GLN 37 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.88 2djrA7 GLN 37 HE22 -0.10 -0.00 -0.03 -0.04 7.69 7.52 2djrA7 VAL 38 H 0.10 0.75 0.37 -0.55 8.24 8.91 2djrA7 VAL 38 HA -0.00 0.18 0.95 -0.75 4.13 4.50 2djrA7 VAL 38 HB -0.17 -0.06 0.08 -0.04 2.12 1.92 2djrA7 VAL 38 HG13 -0.18 0.01 -0.29 -0.04 0.97 0.46 2djrA7 VAL 38 HG23 -0.13 0.05 -0.21 -0.04 0.95 0.62 2djrA7 SER 39 H 0.03 0.22 0.09 -0.55 8.46 8.25 2djrA7 SER 39 HA -0.17 0.03 0.67 -0.75 4.49 4.27 2djrA7 SER 39 HB2 -0.47 0.06 0.03 -0.04 3.95 3.54 2djrA7 SER 39 HB3 -0.60 0.02 0.09 -0.04 3.93 3.40 2djrA7 ARG 40 H -0.11 0.10 0.09 -0.55 8.46 7.99 2djrA7 ARG 40 HA -0.09 0.17 0.87 -0.75 4.34 4.54 2djrA7 ARG 40 HB2 -0.05 -0.01 -0.01 -0.04 1.90 1.79 2djrA7 ARG 40 HB3 -0.16 -0.08 -0.08 -0.04 1.80 1.45 2djrA7 ARG 40 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.64 2djrA7 ARG 40 HG3 0.03 0.20 0.04 -0.04 1.67 1.90 2djrA7 ARG 40 HD2 0.11 -0.13 -0.04 -0.04 3.22 3.11 2djrA7 ARG 40 HD3 0.44 -0.00 -0.05 -0.04 3.22 3.57 2djrA7 GLY 41 H -0.06 -0.02 0.06 -0.55 8.43 7.87 2djrA7 GLY 41 HA2 -0.05 0.06 0.31 -0.51 4.01 3.82 2djrA7 GLY 41 HA3 -0.03 0.22 0.78 -0.51 4.01 4.48 2djrA7 PRO 42 HA -0.02 0.12 0.48 -0.51 4.44 4.51 2djrA7 PRO 42 HB2 0.02 0.05 0.01 -0.04 2.28 2.31 2djrA7 PRO 42 HB3 0.07 0.04 0.12 -0.04 2.02 2.21 2djrA7 PRO 42 HG2 0.02 -0.04 0.15 -0.04 2.03 2.11 2djrA7 PRO 42 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 2djrA7 PRO 42 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 2djrA7 PRO 42 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 2djrA7 GLY 43 H 0.01 0.14 -0.06 -0.55 8.43 7.98 2djrA7 GLY 43 HA2 0.00 0.19 0.80 -0.51 4.01 4.49 2djrA7 GLY 43 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2djrA7 VAL 44 H 0.01 0.35 -0.19 -0.55 8.24 7.87 2djrA7 VAL 44 HA 0.01 0.16 0.85 -0.75 4.13 4.40 2djrA7 VAL 44 HB 0.03 0.02 -0.02 -0.04 2.12 2.11 2djrA7 VAL 44 HG13 0.00 -0.03 -0.15 -0.04 0.97 0.75 2djrA7 VAL 44 HG23 -0.01 -0.01 -0.51 -0.04 0.95 0.38 2djrA7 ASN 45 H 0.01 0.23 -0.08 -0.55 8.53 8.15 2djrA7 ASN 45 HA 0.03 0.21 0.92 -0.75 4.76 5.16 2djrA7 ASN 45 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 2djrA7 ASN 45 HB3 0.01 0.01 -0.08 -0.04 2.79 2.69 2djrA7 ASN 45 HD21 0.01 -0.08 -0.15 -0.04 7.03 6.77 2djrA7 ASN 45 HD22 0.00 0.04 -0.01 -0.04 7.74 7.72 2djrA7 VAL 46 H 0.02 0.23 -0.10 -0.55 8.24 7.84 2djrA7 VAL 46 HA 0.00 0.25 0.83 -0.75 4.13 4.46 2djrA7 VAL 46 HB -0.01 -0.11 0.08 -0.04 2.12 2.04 2djrA7 VAL 46 HG13 -0.00 0.00 -0.23 -0.04 0.97 0.70 2djrA7 VAL 46 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.57 2djrA7 GLY 47 H -0.02 0.16 0.11 -0.55 8.43 8.14 2djrA7 GLY 47 HA2 -0.02 0.13 0.59 -0.51 4.01 4.20 2djrA7 GLY 47 HA3 -0.05 0.08 0.32 -0.51 4.01 3.85 2djrA7 THR 48 H -0.04 0.06 -0.06 -0.55 8.28 7.70 2djrA7 THR 48 HA -0.17 0.18 0.84 -0.75 4.39 4.48 2djrA7 THR 48 HB -0.04 -0.03 0.11 -0.04 4.32 4.32 2djrA7 THR 48 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 2djrA7 THR 49 H 0.32 0.27 0.04 -0.55 8.28 8.36 2djrA7 THR 49 HA 0.03 0.08 0.28 -0.75 4.39 4.02 2djrA7 THR 49 HB -0.07 -0.20 0.09 -0.04 4.32 4.10 2djrA7 THR 49 HG23 -0.35 -0.00 -0.03 -0.04 1.22 0.80 2djrA7 ALA 50 H -0.07 0.20 0.14 -0.55 8.40 8.12 2djrA7 ALA 50 HA -0.03 0.11 0.31 -0.75 4.34 3.98 2djrA7 ALA 50 HB3 -0.12 0.03 0.04 -0.04 1.41 1.33 2djrA7 LEU 51 H -0.39 -0.03 -0.76 -0.55 8.37 6.65 2djrA7 LEU 51 HA -0.53 0.09 0.29 -0.75 4.35 3.45 2djrA7 LEU 51 HB2 -0.84 -0.09 -0.08 -0.04 1.64 0.59 2djrA7 LEU 51 HB3 -1.74 0.07 -0.14 -0.04 1.64 -0.21 2djrA7 LEU 51 HG -0.94 -0.08 -0.13 -0.04 1.64 0.46 2djrA7 LEU 51 HD13 -1.84 0.02 -0.25 -0.04 0.93 -1.18 2djrA7 LEU 51 HD23 -1.31 0.03 -0.14 -0.04 0.89 -0.57 2djrA7 TRP 52 H -0.14 0.25 -0.08 -0.55 7.97 7.46 2djrA7 TRP 52 HA -0.01 -0.02 0.33 -0.75 4.62 4.16 2djrA7 TRP 52 HB2 -0.07 0.15 -0.02 -0.04 3.23 3.24 2djrA7 TRP 52 HB3 -0.03 0.08 -0.05 -0.04 3.23 3.18 2djrA7 TRP 52 HD1 -0.11 -0.12 0.18 -0.04 7.22 7.14 2djrA7 TRP 52 HE1 -0.04 0.27 0.25 -0.04 10.20 10.64 2djrA7 TRP 52 HE3 0.01 0.00 -0.00 -0.04 7.59 7.56 2djrA7 TRP 52 HZ2 -0.05 -0.09 0.03 -0.04 7.44 7.28 2djrA7 TRP 52 HZ3 0.16 0.07 -0.07 -0.04 7.13 7.25 2djrA7 TRP 52 HH2 -0.58 0.06 -0.07 -0.04 7.19 6.56 2djrA7 LYS 53 H 0.16 0.28 -0.43 -0.55 8.42 7.87 2djrA7 LYS 53 HA 0.10 0.03 0.27 -0.75 4.32 3.96 2djrA7 LYS 53 HB2 0.05 0.30 0.09 -0.04 1.87 2.27 2djrA7 LYS 53 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 2djrA7 LYS 53 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 2djrA7 LYS 53 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.45 2djrA7 LYS 53 HD2 0.09 -0.08 -0.13 -0.04 1.69 1.52 2djrA7 LYS 53 HD3 0.05 0.05 -0.15 -0.04 1.68 1.59 2djrA7 LYS 53 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2djrA7 LYS 53 HE3 0.02 0.16 -0.09 -0.04 2.99 3.04 2djrA7 HIS 54 H 0.15 0.46 -0.26 -0.55 8.41 8.22 2djrA7 HIS 54 HA 0.06 0.05 0.49 -0.75 4.63 4.47 2djrA7 HIS 54 HB2 0.07 0.01 0.09 -0.04 3.26 3.40 2djrA7 HIS 54 HB3 0.20 0.13 0.16 -0.04 3.20 3.65 2djrA7 HIS 54 HD2 0.35 -0.00 -0.08 -0.04 6.97 7.20 2djrA7 HIS 54 HE1 0.02 0.03 -0.01 -0.04 7.75 7.75 2djrA7 LEU 55 H 0.17 0.51 -0.04 -0.55 8.37 8.47 2djrA7 LEU 55 HA 0.15 -0.04 0.46 -0.75 4.35 4.16 2djrA7 LEU 55 HB2 0.06 0.13 0.16 -0.04 1.64 1.95 2djrA7 LEU 55 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.45 2djrA7 LEU 55 HG 0.24 0.03 -0.07 -0.04 1.64 1.80 2djrA7 LEU 55 HD13 -0.58 -0.01 -0.06 -0.04 0.93 0.24 2djrA7 LEU 55 HD23 -0.41 -0.00 0.02 -0.04 0.89 0.46 2djrA7 LYS 56 H 0.12 0.83 -0.07 -0.55 8.42 8.75 2djrA7 LYS 56 HA 0.05 0.01 0.36 -0.75 4.32 3.99 2djrA7 LYS 56 HB2 0.08 0.07 -0.05 -0.04 1.87 1.93 2djrA7 LYS 56 HB3 0.06 -0.00 0.07 -0.04 1.79 1.88 2djrA7 LYS 56 HG2 0.16 0.03 -0.03 -0.04 1.46 1.59 2djrA7 LYS 56 HG3 0.27 -0.06 -0.02 -0.04 1.46 1.61 2djrA7 LYS 56 HD2 0.26 -0.10 -0.14 -0.04 1.69 1.67 2djrA7 LYS 56 HD3 0.12 -0.01 -0.21 -0.04 1.68 1.54 2djrA7 LYS 56 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2djrA7 LYS 56 HE3 -0.06 0.09 -0.03 -0.04 2.99 2.95 2djrA7 SER 57 H -0.02 0.11 -0.80 -0.55 8.46 7.20 2djrA7 SER 57 HA -0.03 0.09 0.62 -0.75 4.49 4.42 2djrA7 SER 57 HB2 0.01 0.18 0.15 -0.04 3.95 4.25 2djrA7 SER 57 HB3 -0.09 0.04 0.26 -0.04 3.93 4.10 2djrA7 MET 58 H -0.25 0.31 0.06 -0.55 8.47 8.05 2djrA7 MET 58 HA -0.17 0.23 0.96 -0.75 4.52 4.78 2djrA7 MET 58 HB2 -0.33 -0.01 0.08 -0.04 2.15 1.86 2djrA7 MET 58 HB3 -0.28 0.02 -0.03 -0.04 2.03 1.70 2djrA7 MET 58 HG2 -0.90 0.15 0.11 -0.04 2.63 1.95 2djrA7 MET 58 HG3 -1.37 0.01 -0.06 -0.04 2.56 1.10 2djrA7 MET 58 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 2djrA7 HIS 59 H -0.25 0.20 0.25 -0.55 8.41 8.07 2djrA7 HIS 59 HA -0.08 0.09 0.78 -0.75 4.63 4.67 2djrA7 HIS 59 HB2 -0.17 0.03 0.30 -0.04 3.26 3.38 2djrA7 HIS 59 HB3 -0.15 -0.11 0.24 -0.04 3.20 3.14 2djrA7 HIS 59 HD2 -0.07 0.03 -0.00 -0.04 6.97 6.88 2djrA7 HIS 59 HE1 -0.01 -0.11 -0.00 -0.04 7.75 7.58 2djrA7 ARG 60 H -0.05 0.16 -0.76 -0.55 8.46 7.25 2djrA7 ARG 60 HA 0.03 0.02 0.34 -0.75 4.34 3.98 2djrA7 ARG 60 HB2 -0.00 0.40 0.02 -0.04 1.90 2.27 2djrA7 ARG 60 HB3 -0.02 -0.02 -0.07 -0.04 1.80 1.66 2djrA7 ARG 60 HG2 0.01 -0.05 -0.25 -0.04 1.67 1.34 2djrA7 ARG 60 HG3 0.02 -0.05 0.06 -0.04 1.67 1.66 2djrA7 ARG 60 HD2 0.00 0.16 0.04 -0.04 3.22 3.38 2djrA7 ARG 60 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2djrA7 GLU 61 H -0.00 0.14 -0.40 -0.55 8.60 7.80 2djrA7 GLU 61 HA 0.01 0.12 0.48 -0.75 4.29 4.14 2djrA7 GLU 61 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 2djrA7 GLU 61 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 2djrA7 GLU 61 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2djrA7 GLU 61 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2djrA7 GLU 62 H 0.03 0.06 -0.14 -0.55 8.60 8.01 2djrA7 GLU 62 HA 0.01 0.06 0.35 -0.75 4.29 3.95 2djrA7 GLU 62 HB2 0.02 0.04 0.21 -0.04 2.09 2.31 2djrA7 GLU 62 HB3 -0.06 0.02 -0.03 -0.04 1.99 1.88 2djrA7 GLU 62 HG2 0.03 0.01 0.05 -0.04 2.34 2.38 2djrA7 GLU 62 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2djrA7 LEU 63 H -0.02 0.59 -0.16 -0.55 8.37 8.24 2djrA7 LEU 63 HA -0.12 0.02 0.27 -0.75 4.35 3.76 2djrA7 LEU 63 HB2 0.09 0.07 0.07 -0.04 1.64 1.83 2djrA7 LEU 63 HB3 0.26 0.05 -0.01 -0.04 1.64 1.91 2djrA7 LEU 63 HG -0.03 0.26 -0.10 -0.04 1.64 1.73 2djrA7 LEU 63 HD13 0.25 -0.03 -0.30 -0.04 0.93 0.80 2djrA7 LEU 63 HD23 -0.25 -0.03 -0.06 -0.04 0.89 0.52 2djrA7 GLU 64 H 0.05 0.41 -0.16 -0.55 8.60 8.35 2djrA7 GLU 64 HA 0.07 -0.12 0.29 -0.75 4.29 3.77 2djrA7 GLU 64 HB2 0.03 0.11 0.13 -0.04 2.09 2.32 2djrA7 GLU 64 HB3 0.03 -0.04 0.01 -0.04 1.99 1.94 2djrA7 GLU 64 HG2 0.04 -0.07 0.03 -0.04 2.34 2.29 2djrA7 GLU 64 HG3 0.04 0.28 0.17 -0.04 2.34 2.80 2djrA7 LYS 65 H 0.02 0.52 -0.37 -0.55 8.42 8.03 2djrA7 LYS 65 HA 0.02 -0.03 0.38 -0.75 4.32 3.94 2djrA7 LYS 65 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 2djrA7 LYS 65 HB3 0.00 0.23 0.17 -0.04 1.79 2.15 2djrA7 LYS 65 HG2 0.01 0.00 -0.14 -0.04 1.46 1.29 2djrA7 LYS 65 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2djrA7 LYS 65 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2djrA7 LYS 65 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2djrA7 LYS 65 HE2 0.01 0.07 0.01 -0.04 2.99 3.04 2djrA7 LYS 65 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2djrA7 SER 66 H -0.02 0.53 -0.16 -0.55 8.46 8.26 2djrA7 SER 66 HA 0.01 0.07 0.61 -0.75 4.49 4.44 2djrA7 SER 66 HB2 -0.19 0.05 0.05 -0.04 3.95 3.82 2djrA7 SER 66 HB3 -0.08 -0.06 0.13 -0.04 3.93 3.87 2djrA7 GLY 67 H 0.05 0.50 -0.79 -0.55 8.43 7.64 2djrA7 GLY 67 HA2 0.09 0.02 0.32 -0.51 4.01 3.92 2djrA7 GLY 67 HA3 0.11 -0.01 0.38 -0.51 4.01 3.98 2djrA7 HIS 68 H 0.19 0.22 -0.33 -0.55 8.41 7.95 2djrA7 HIS 68 HA 0.12 0.14 0.84 -0.75 4.63 4.98 2djrA7 HIS 68 HB2 0.19 -0.01 -0.12 -0.04 3.26 3.28 2djrA7 HIS 68 HB3 0.40 -0.05 0.00 -0.04 3.20 3.51 2djrA7 HIS 68 HD2 0.18 0.44 -0.42 -0.04 6.97 7.12 2djrA7 HIS 68 HE1 0.41 -0.04 -0.14 -0.04 7.75 7.93 2djrA7 GLY 69 H 0.04 0.08 -0.07 -0.55 8.43 7.93 2djrA7 GLY 69 HA2 -0.02 0.28 0.80 -0.51 4.01 4.55 2djrA7 GLY 69 HA3 -0.00 0.08 0.17 -0.51 4.01 3.74 2djrA7 GLN 70 H -0.04 0.05 0.07 -0.55 8.47 8.00 2djrA7 GLN 70 HA -0.07 0.10 0.29 -0.75 4.36 3.92 2djrA7 GLN 70 HB2 -0.07 -0.02 0.08 -0.04 2.15 2.10 2djrA7 GLN 70 HB3 -0.08 0.03 -0.02 -0.04 2.02 1.91 2djrA7 GLN 70 HG2 -0.02 -0.02 0.06 -0.04 2.40 2.38 2djrA7 GLN 70 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 2djrA7 GLN 70 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2djrA7 GLN 70 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 2djrA7 SER 71 H -0.27 -0.07 -0.93 -0.55 8.46 6.64 2djrA7 SER 71 HA -0.33 0.08 0.47 -0.75 4.49 3.97 2djrA7 SER 71 HB2 -1.08 -0.01 0.11 -0.04 3.95 2.93 2djrA7 SER 71 HB3 -0.74 -0.05 0.00 -0.04 3.93 3.09 2djrA7 GLY 72 H -0.17 0.52 -0.29 -0.55 8.43 7.95 2djrA7 GLY 72 HA2 -0.16 0.02 0.40 -0.51 4.01 3.76 2djrA7 GLY 72 HA3 -0.12 0.05 0.26 -0.51 4.01 3.69 2djrA7 PRO 73 HA -0.06 0.07 0.48 -0.51 4.44 4.42 2djrA7 PRO 73 HB2 -0.05 0.01 0.08 -0.04 2.28 2.28 2djrA7 PRO 73 HB3 -0.06 0.04 0.12 -0.04 2.02 2.07 2djrA7 PRO 73 HG2 -0.07 -0.00 0.12 -0.04 2.03 2.04 2djrA7 PRO 73 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 2djrA7 PRO 73 HD2 -0.14 0.09 -0.02 -0.04 3.68 3.57 2djrA7 PRO 73 HD3 -0.14 0.11 0.13 -0.04 3.65 3.70 2djrA7 SER 74 H -0.04 0.37 0.30 -0.55 8.46 8.54 2djrA7 SER 74 HA -0.03 0.04 0.50 -0.75 4.49 4.25 2djrA7 SER 74 HB2 -0.03 0.08 -0.20 -0.04 3.95 3.76 2djrA7 SER 74 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 2djrA7 SER 75 H -0.02 0.12 0.10 -0.55 8.46 8.11 2djrA7 SER 75 HA -0.02 0.00 0.41 -0.75 4.49 4.13 2djrA7 SER 75 HB2 -0.01 0.00 0.13 -0.04 3.95 4.03 2djrA7 SER 75 HB3 -0.01 0.00 0.18 -0.04 3.93 4.06 2djrA7 GLY 76 H -0.02 0.12 0.21 -0.55 8.43 8.20 2djrA7 GLY 76 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 2djrA7 GLY 76 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86