============================================================================= 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 1.420 -3.848 8.364 -99.200 -91.000 TRP6 11 1.020 -0.729 -3.882 7.391 -99.200 -91.000 TYR 13 0.840 4.205 6.059 8.211 -99.200 -91.000 PHE 14 1.000 0.034 2.025 4.010 -99.200 -91.000 HIS 15 0.900 -8.073 1.494 8.414 -99.200 -91.000 HIS 23 0.900 -16.370 -7.295 0.004 -99.200 -91.000 HIS 24 0.900 -10.592 -13.406 5.494 -99.200 -91.000 TYR 28 0.840 -7.219 -4.837 -1.776 -99.200 -91.000 TRP 52 1.040 8.044 -0.703 4.670 -99.200 -91.000 TRP6 52 1.020 8.861 1.192 5.814 -99.200 -91.000 HIS 54 0.900 0.472 4.564 -1.454 -99.200 -91.000 HIS 59 0.900 2.107 8.757 1.797 -99.200 -91.000 HIS 68 0.900 10.805 4.765 9.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA11 GLY 1 HA2 -0.38 -0.11 0.20 -0.51 4.01 3.21 2djrA11 GLY 1 HA3 -0.84 -0.02 0.12 -0.51 4.01 2.76 2djrA11 SER 2 H -0.17 -0.04 0.12 -0.55 8.46 7.82 2djrA11 SER 2 HA -0.09 0.26 0.96 -0.75 4.49 4.86 2djrA11 SER 2 HB2 -0.07 -0.08 0.11 -0.04 3.95 3.87 2djrA11 SER 2 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 2djrA11 SER 3 H -0.06 -0.04 0.16 -0.55 8.46 7.98 2djrA11 SER 3 HA 0.00 0.13 0.52 -0.75 4.49 4.38 2djrA11 SER 3 HB2 0.01 0.01 0.06 -0.04 3.95 4.00 2djrA11 SER 3 HB3 -0.01 0.02 0.11 -0.04 3.93 4.00 2djrA11 GLY 4 H 0.04 0.21 0.16 -0.55 8.43 8.30 2djrA11 GLY 4 HA2 0.11 0.09 0.63 -0.51 4.01 4.33 2djrA11 GLY 4 HA3 0.10 0.13 0.13 -0.51 4.01 3.86 2djrA11 SER 5 H 0.10 0.16 -0.03 -0.55 8.46 8.15 2djrA11 SER 5 HA 0.05 0.20 0.76 -0.75 4.49 4.74 2djrA11 SER 5 HB2 0.06 -0.03 0.17 -0.04 3.95 4.11 2djrA11 SER 5 HB3 0.04 0.07 0.08 -0.04 3.93 4.07 2djrA11 SER 6 H 0.05 0.35 -0.11 -0.55 8.46 8.20 2djrA11 SER 6 HA 0.04 0.06 0.28 -0.75 4.49 4.11 2djrA11 SER 6 HB2 0.01 0.20 0.05 -0.04 3.95 4.17 2djrA11 SER 6 HB3 0.01 0.03 0.22 -0.04 3.93 4.14 2djrA11 GLY 7 H 0.10 0.07 -0.40 -0.55 8.43 7.65 2djrA11 GLY 7 HA2 0.13 0.11 0.28 -0.51 4.01 4.02 2djrA11 GLY 7 HA3 0.12 0.10 0.51 -0.51 4.01 4.23 2djrA11 SER 8 H 0.31 0.24 0.09 -0.55 8.46 8.55 2djrA11 SER 8 HA 0.34 -0.06 0.35 -0.75 4.49 4.37 2djrA11 SER 8 HB2 0.22 -0.07 -0.24 -0.04 3.95 3.82 2djrA11 SER 8 HB3 0.40 0.17 0.21 -0.04 3.93 4.67 2djrA11 GLU 9 H 0.55 -0.03 -0.54 -0.55 8.60 8.03 2djrA11 GLU 9 HA 0.17 0.29 0.70 -0.75 4.29 4.70 2djrA11 GLU 9 HB2 0.29 0.08 -0.04 -0.04 2.09 2.37 2djrA11 GLU 9 HB3 0.40 -0.03 -0.08 -0.04 1.99 2.24 2djrA11 GLU 9 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.27 2djrA11 GLU 9 HG3 0.10 0.06 0.06 -0.04 2.34 2.52 2djrA11 ALA 10 H -0.24 -0.01 -0.05 -0.55 8.40 7.55 2djrA11 ALA 10 HA -0.63 0.16 0.31 -0.75 4.34 3.43 2djrA11 ALA 10 HB3 -1.95 0.00 -0.03 -0.04 1.41 -0.61 2djrA11 TRP 11 H 0.02 0.08 -0.83 -0.55 7.97 6.70 2djrA11 TRP 11 HA 0.04 -0.04 0.20 -0.75 4.62 4.07 2djrA11 TRP 11 HB2 -0.02 0.18 -0.05 -0.04 3.23 3.30 2djrA11 TRP 11 HB3 0.00 0.14 -0.07 -0.04 3.23 3.27 2djrA11 TRP 11 HD1 0.00 0.14 0.02 -0.04 7.22 7.33 2djrA11 TRP 11 HE1 -0.02 -0.03 -0.01 -0.04 10.20 10.10 2djrA11 TRP 11 HE3 0.06 0.11 -0.14 -0.04 7.59 7.58 2djrA11 TRP 11 HZ2 -0.05 -0.00 -0.06 -0.04 7.44 7.29 2djrA11 TRP 11 HZ3 0.01 -0.09 -0.23 -0.04 7.13 6.78 2djrA11 TRP 11 HH2 -0.04 -0.01 -0.15 -0.04 7.19 6.95 2djrA11 GLU 12 H 0.07 0.42 -0.52 -0.55 8.60 8.03 2djrA11 GLU 12 HA -0.02 0.09 0.37 -0.75 4.29 3.98 2djrA11 GLU 12 HB2 -0.31 -0.02 0.07 -0.04 2.09 1.80 2djrA11 GLU 12 HB3 -0.12 0.05 0.12 -0.04 1.99 2.00 2djrA11 GLU 12 HG2 -0.27 -0.04 0.01 -0.04 2.34 2.00 2djrA11 GLU 12 HG3 -1.86 -0.02 -0.25 -0.04 2.34 0.16 2djrA11 TYR 13 H 0.14 0.58 -0.42 -0.55 8.29 8.04 2djrA11 TYR 13 HA -0.19 0.19 0.73 -0.75 4.56 4.54 2djrA11 TYR 13 HB2 -0.29 0.03 0.06 -0.04 3.06 2.81 2djrA11 TYR 13 HB3 -0.48 -0.14 0.16 -0.04 2.98 2.48 2djrA11 TYR 13 HD2 -0.24 0.07 0.02 -0.04 7.15 6.95 2djrA11 TYR 13 HE2 -0.15 0.01 -0.09 -0.04 6.85 6.58 2djrA11 PHE 14 H 0.21 0.79 -0.34 -0.55 8.34 8.45 2djrA11 PHE 14 HA 0.03 0.16 0.75 -0.75 4.62 4.81 2djrA11 PHE 14 HB2 -0.06 -0.01 -0.10 -0.04 3.15 2.93 2djrA11 PHE 14 HB3 -0.05 -0.10 -0.17 -0.04 3.06 2.69 2djrA11 PHE 14 HD2 -0.17 0.11 -0.43 -0.04 7.28 6.75 2djrA11 PHE 14 HE2 -0.21 -0.02 -0.14 -0.04 7.38 6.97 2djrA11 PHE 14 HZ 0.13 0.00 -0.04 -0.04 7.32 7.37 2djrA11 HIS 15 H 0.14 0.38 0.23 -0.55 8.41 8.61 2djrA11 HIS 15 HA 0.21 0.17 0.87 -0.75 4.63 5.12 2djrA11 HIS 15 HB2 0.07 0.03 0.08 -0.04 3.26 3.40 2djrA11 HIS 15 HB3 0.08 0.01 -0.17 -0.04 3.20 3.08 2djrA11 HIS 15 HD2 0.03 0.03 -0.10 -0.04 6.97 6.88 2djrA11 HIS 15 HE1 0.05 -0.06 -0.12 -0.04 7.75 7.58 2djrA11 LEU 16 H 0.21 0.20 0.14 -0.55 8.37 8.38 2djrA11 LEU 16 HA 0.20 0.08 0.55 -0.75 4.35 4.43 2djrA11 LEU 16 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 2djrA11 LEU 16 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 2djrA11 LEU 16 HG -0.20 0.02 0.02 -0.04 1.64 1.44 2djrA11 LEU 16 HD13 -0.22 0.02 0.02 -0.04 0.93 0.72 2djrA11 LEU 16 HD23 0.24 -0.03 -0.10 -0.04 0.89 0.96 2djrA11 ALA 17 H 0.13 0.22 0.28 -0.55 8.40 8.48 2djrA11 ALA 17 HA 0.23 0.21 0.75 -0.75 4.34 4.77 2djrA11 ALA 17 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 2djrA11 PRO 18 HA 0.01 0.03 0.42 -0.51 4.44 4.40 2djrA11 PRO 18 HB2 0.01 0.01 -0.10 -0.04 2.28 2.16 2djrA11 PRO 18 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 2djrA11 PRO 18 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 2djrA11 PRO 18 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2djrA11 PRO 18 HD2 0.10 0.07 0.23 -0.04 3.68 4.04 2djrA11 PRO 18 HD3 0.09 0.26 0.23 -0.04 3.65 4.18 2djrA11 ALA 19 H -0.01 0.12 0.12 -0.55 8.40 8.08 2djrA11 ALA 19 HA 0.03 0.32 0.64 -0.75 4.34 4.58 2djrA11 ALA 19 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2djrA11 ARG 20 H 0.04 0.34 0.03 -0.55 8.46 8.31 2djrA11 ARG 20 HA 0.01 0.09 0.37 -0.75 4.34 4.06 2djrA11 ARG 20 HB2 0.04 -0.04 0.16 -0.04 1.90 2.03 2djrA11 ARG 20 HB3 0.02 0.04 0.08 -0.04 1.80 1.90 2djrA11 ARG 20 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2djrA11 ARG 20 HG3 0.02 0.07 -0.05 -0.04 1.67 1.67 2djrA11 ARG 20 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 2djrA11 ARG 20 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.18 2djrA11 ALA 21 H 0.01 0.66 0.24 -0.55 8.40 8.76 2djrA11 ALA 21 HA 0.01 0.03 0.25 -0.75 4.34 3.87 2djrA11 ALA 21 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2djrA11 GLY 22 H 0.04 0.00 -0.85 -0.55 8.43 7.07 2djrA11 GLY 22 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 2djrA11 GLY 22 HA3 0.04 0.05 0.26 -0.51 4.01 3.85 2djrA11 HIS 23 H 0.23 0.16 -0.00 -0.55 8.41 8.25 2djrA11 HIS 23 HA 0.03 0.01 0.41 -0.75 4.63 4.33 2djrA11 HIS 23 HB2 0.00 -0.04 0.14 -0.04 3.26 3.33 2djrA11 HIS 23 HB3 0.01 0.08 0.01 -0.04 3.20 3.26 2djrA11 HIS 23 HD2 -0.00 0.00 0.05 -0.04 6.97 6.98 2djrA11 HIS 23 HE1 -0.03 0.00 -0.00 -0.04 7.75 7.67 2djrA11 HIS 24 H 0.13 0.07 0.23 -0.55 8.41 8.30 2djrA11 HIS 24 HA 0.03 0.03 0.33 -0.75 4.63 4.27 2djrA11 HIS 24 HB2 0.01 -0.02 0.15 -0.04 3.26 3.37 2djrA11 HIS 24 HB3 0.04 -0.05 0.07 -0.04 3.20 3.22 2djrA11 HIS 24 HD2 0.01 -0.04 0.03 -0.04 6.97 6.93 2djrA11 HIS 24 HE1 0.03 -0.04 -0.09 -0.04 7.75 7.60 2djrA11 PRO 25 HA -0.01 0.19 0.39 -0.51 4.44 4.49 2djrA11 PRO 25 HB2 -0.11 0.02 0.08 -0.04 2.28 2.23 2djrA11 PRO 25 HB3 -0.10 -0.07 0.17 -0.04 2.02 1.98 2djrA11 PRO 25 HG2 -0.53 0.05 -0.01 -0.04 2.03 1.49 2djrA11 PRO 25 HG3 -0.24 0.03 0.08 -0.04 2.03 1.85 2djrA11 PRO 25 HD2 -1.33 0.08 0.18 -0.04 3.68 2.57 2djrA11 PRO 25 HD3 -0.25 0.11 0.15 -0.04 3.65 3.62 2djrA11 ASN 26 H 0.03 0.22 0.15 -0.55 8.53 8.38 2djrA11 ASN 26 HA 0.09 -0.00 0.29 -0.75 4.76 4.38 2djrA11 ASN 26 HB2 0.11 0.08 -0.35 -0.04 2.88 2.68 2djrA11 ASN 26 HB3 0.11 0.00 0.20 -0.04 2.79 3.06 2djrA11 ASN 26 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.97 2djrA11 ASN 26 HD22 -0.03 -0.08 -0.08 -0.04 7.74 7.51 2djrA11 GLN 27 H 0.15 0.05 -0.31 -0.55 8.47 7.82 2djrA11 GLN 27 HA 0.22 0.15 0.66 -0.75 4.36 4.64 2djrA11 GLN 27 HB2 0.19 0.39 -0.04 -0.04 2.15 2.65 2djrA11 GLN 27 HB3 0.17 -0.18 0.12 -0.04 2.02 2.09 2djrA11 GLN 27 HG2 0.06 -0.03 -0.05 -0.04 2.40 2.34 2djrA11 GLN 27 HG3 0.35 -0.08 -0.15 -0.04 2.39 2.46 2djrA11 GLN 27 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.98 2djrA11 GLN 27 HE22 0.08 -0.03 -0.01 -0.04 7.69 7.69 2djrA11 TYR 28 H 0.26 0.14 0.12 -0.55 8.29 8.26 2djrA11 TYR 28 HA 0.04 0.13 0.86 -0.75 4.56 4.83 2djrA11 TYR 28 HB2 0.02 0.02 -0.00 -0.04 3.06 3.06 2djrA11 TYR 28 HB3 -0.00 0.03 -0.12 -0.04 2.98 2.85 2djrA11 TYR 28 HD2 0.01 -0.04 -0.50 -0.04 7.15 6.58 2djrA11 TYR 28 HE2 0.01 0.04 -0.07 -0.04 6.85 6.78 2djrA11 ALA 29 H -0.02 0.26 -0.04 -0.55 8.40 8.06 2djrA11 ALA 29 HA 0.15 0.21 0.84 -0.75 4.34 4.79 2djrA11 ALA 29 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 2djrA11 THR 30 H -0.13 0.67 0.20 -0.55 8.28 8.47 2djrA11 THR 30 HA -0.03 0.30 0.98 -0.75 4.39 4.89 2djrA11 THR 30 HB -1.17 0.03 0.13 -0.04 4.32 3.27 2djrA11 THR 30 HG23 0.00 0.02 -0.16 -0.04 1.22 1.03 2djrA11 CYS 31 H 0.00 0.73 0.28 -0.55 8.50 8.96 2djrA11 CYS 31 HA -0.86 0.28 0.69 -0.75 4.58 3.94 2djrA11 CYS 31 HB2 -0.08 0.11 0.16 -0.04 2.97 3.11 2djrA11 CYS 31 HB3 -0.07 -0.52 0.32 -0.04 2.97 2.66 2djrA11 ARG 32 H -0.34 0.66 0.02 -0.55 8.46 8.25 2djrA11 ARG 32 HA -0.01 0.14 0.43 -0.75 4.34 4.14 2djrA11 ARG 32 HB2 -0.09 -0.00 -0.06 -0.04 1.90 1.70 2djrA11 ARG 32 HB3 -0.03 0.01 0.07 -0.04 1.80 1.81 2djrA11 ARG 32 HG2 0.12 -0.02 -0.12 -0.04 1.67 1.61 2djrA11 ARG 32 HG3 0.06 -0.04 -0.29 -0.04 1.67 1.36 2djrA11 ARG 32 HD2 0.03 0.19 -0.14 -0.04 3.22 3.26 2djrA11 ARG 32 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2djrA11 LEU 33 H -0.25 -0.04 -0.31 -0.55 8.37 7.22 2djrA11 LEU 33 HA -0.08 0.22 0.68 -0.75 4.35 4.41 2djrA11 LEU 33 HB2 -0.55 -0.13 0.14 -0.04 1.64 1.06 2djrA11 LEU 33 HB3 -0.45 0.03 -0.02 -0.04 1.64 1.17 2djrA11 LEU 33 HG -0.10 -0.00 0.00 -0.04 1.64 1.49 2djrA11 LEU 33 HD13 -1.05 -0.01 0.02 -0.04 0.93 -0.15 2djrA11 LEU 33 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.85 2djrA11 CYS 34 H 0.01 -0.13 0.01 -0.55 8.50 7.84 2djrA11 CYS 34 HA 0.07 0.27 0.86 -0.75 4.58 5.03 2djrA11 CYS 34 HB2 0.09 0.06 -0.00 -0.04 2.97 3.08 2djrA11 CYS 34 HB3 0.20 0.01 -0.01 -0.04 2.97 3.13 2djrA11 GLY 35 H 0.01 -0.19 0.15 -0.55 8.43 7.85 2djrA11 GLY 35 HA2 0.01 0.28 0.32 -0.51 4.01 4.11 2djrA11 GLY 35 HA3 0.02 0.20 0.89 -0.51 4.01 4.61 2djrA11 ARG 36 H 0.03 -0.17 0.19 -0.55 8.46 7.96 2djrA11 ARG 36 HA 0.01 0.24 0.74 -0.75 4.34 4.58 2djrA11 ARG 36 HB2 0.00 -0.09 0.08 -0.04 1.90 1.85 2djrA11 ARG 36 HB3 -0.06 0.06 0.09 -0.04 1.80 1.84 2djrA11 ARG 36 HG2 0.03 0.08 -0.02 -0.04 1.67 1.72 2djrA11 ARG 36 HG3 0.07 -0.03 -0.09 -0.04 1.67 1.58 2djrA11 ARG 36 HD2 0.06 0.03 -0.01 -0.04 3.22 3.26 2djrA11 ARG 36 HD3 0.14 -0.02 -0.00 -0.04 3.22 3.29 2djrA11 GLN 37 H 0.00 0.17 0.18 -0.55 8.47 8.28 2djrA11 GLN 37 HA 0.04 0.37 1.05 -0.75 4.36 5.07 2djrA11 GLN 37 HB2 0.12 -0.02 0.13 -0.04 2.15 2.34 2djrA11 GLN 37 HB3 0.24 -0.03 -0.02 -0.04 2.02 2.17 2djrA11 GLN 37 HG2 0.03 -0.05 -0.18 -0.04 2.40 2.17 2djrA11 GLN 37 HG3 0.04 0.01 -0.01 -0.04 2.39 2.39 2djrA11 GLN 37 HE21 0.02 0.06 -0.13 -0.04 6.97 6.88 2djrA11 GLN 37 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 2djrA11 VAL 38 H -0.03 0.82 0.29 -0.55 8.24 8.77 2djrA11 VAL 38 HA -0.20 0.16 0.91 -0.75 4.13 4.25 2djrA11 VAL 38 HB -0.30 -0.05 0.03 -0.04 2.12 1.75 2djrA11 VAL 38 HG13 -0.29 0.03 -0.22 -0.04 0.97 0.44 2djrA11 VAL 38 HG23 -0.28 0.04 -0.26 -0.04 0.95 0.40 2djrA11 SER 39 H -0.50 0.20 0.11 -0.55 8.46 7.72 2djrA11 SER 39 HA -0.46 0.09 0.79 -0.75 4.49 4.15 2djrA11 SER 39 HB2 -0.68 0.09 0.08 -0.04 3.95 3.40 2djrA11 SER 39 HB3 -3.01 -0.02 0.04 -0.04 3.93 0.91 2djrA11 ARG 40 H -0.15 0.20 0.20 -0.55 8.46 8.16 2djrA11 ARG 40 HA -0.14 0.14 0.95 -0.75 4.34 4.53 2djrA11 ARG 40 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 2djrA11 ARG 40 HB3 -0.17 -0.08 -0.02 -0.04 1.80 1.50 2djrA11 ARG 40 HG2 0.05 0.00 0.10 -0.04 1.67 1.78 2djrA11 ARG 40 HG3 0.05 0.22 0.09 -0.04 1.67 2.00 2djrA11 ARG 40 HD2 0.22 -0.13 -0.04 -0.04 3.22 3.24 2djrA11 ARG 40 HD3 0.38 0.05 -0.04 -0.04 3.22 3.57 2djrA11 GLY 41 H -0.01 0.10 0.16 -0.55 8.43 8.14 2djrA11 GLY 41 HA2 0.01 0.10 0.35 -0.51 4.01 3.97 2djrA11 GLY 41 HA3 -0.00 0.15 0.92 -0.51 4.01 4.57 2djrA11 PRO 42 HA 0.03 0.16 0.42 -0.51 4.44 4.54 2djrA11 PRO 42 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 2djrA11 PRO 42 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2djrA11 PRO 42 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2djrA11 PRO 42 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2djrA11 PRO 42 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2djrA11 PRO 42 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 2djrA11 GLY 43 H 0.02 -0.06 -0.83 -0.55 8.43 7.02 2djrA11 GLY 43 HA2 0.03 0.24 0.76 -0.51 4.01 4.53 2djrA11 GLY 43 HA3 0.02 -0.02 0.25 -0.51 4.01 3.75 2djrA11 VAL 44 H 0.01 0.13 0.04 -0.55 8.24 7.88 2djrA11 VAL 44 HA 0.00 0.06 0.28 -0.75 4.13 3.71 2djrA11 VAL 44 HB -0.01 0.27 -0.18 -0.04 2.12 2.17 2djrA11 VAL 44 HG13 0.04 0.02 -0.25 -0.04 0.97 0.73 2djrA11 VAL 44 HG23 -0.02 -0.04 0.15 -0.04 0.95 1.00 2djrA11 ASN 45 H 0.02 0.01 -0.66 -0.55 8.53 7.35 2djrA11 ASN 45 HA 0.03 0.09 0.54 -0.75 4.76 4.67 2djrA11 ASN 45 HB2 0.02 0.04 -0.01 -0.04 2.88 2.88 2djrA11 ASN 45 HB3 0.01 -0.00 0.15 -0.04 2.79 2.91 2djrA11 ASN 45 HD21 0.04 0.06 -0.04 -0.04 7.03 7.05 2djrA11 ASN 45 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 2djrA11 VAL 46 H 0.02 0.25 0.07 -0.55 8.24 8.03 2djrA11 VAL 46 HA 0.00 0.25 0.88 -0.75 4.13 4.50 2djrA11 VAL 46 HB -0.00 0.02 -0.04 -0.04 2.12 2.06 2djrA11 VAL 46 HG13 -0.00 0.03 -0.34 -0.04 0.97 0.62 2djrA11 VAL 46 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 2djrA11 GLY 47 H 0.01 0.07 0.00 -0.55 8.43 7.97 2djrA11 GLY 47 HA2 0.00 0.11 0.37 -0.51 4.01 3.99 2djrA11 GLY 47 HA3 -0.02 0.19 0.72 -0.51 4.01 4.38 2djrA11 THR 48 H -0.02 0.21 -0.04 -0.55 8.28 7.88 2djrA11 THR 48 HA -0.08 0.10 0.63 -0.75 4.39 4.29 2djrA11 THR 48 HB -0.00 0.02 0.16 -0.04 4.32 4.46 2djrA11 THR 48 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 2djrA11 THR 49 H 0.22 0.33 0.21 -0.55 8.28 8.49 2djrA11 THR 49 HA 0.02 0.11 0.36 -0.75 4.39 4.13 2djrA11 THR 49 HB 0.01 -0.19 0.11 -0.04 4.32 4.20 2djrA11 THR 49 HG23 -0.27 0.03 0.03 -0.04 1.22 0.97 2djrA11 ALA 50 H -0.09 0.20 0.20 -0.55 8.40 8.16 2djrA11 ALA 50 HA -0.07 0.10 0.39 -0.75 4.34 4.01 2djrA11 ALA 50 HB3 -0.18 0.03 0.08 -0.04 1.41 1.29 2djrA11 LEU 51 H -0.46 -0.02 -0.69 -0.55 8.37 6.65 2djrA11 LEU 51 HA -0.75 0.09 0.28 -0.75 4.35 3.21 2djrA11 LEU 51 HB2 -0.89 -0.13 -0.09 -0.04 1.64 0.49 2djrA11 LEU 51 HB3 -1.71 0.09 -0.18 -0.04 1.64 -0.20 2djrA11 LEU 51 HG -1.03 -0.08 -0.12 -0.04 1.64 0.36 2djrA11 LEU 51 HD13 -2.07 0.02 -0.24 -0.04 0.93 -1.41 2djrA11 LEU 51 HD23 -1.78 0.03 -0.16 -0.04 0.89 -1.06 2djrA11 TRP 52 H -0.16 0.21 -0.10 -0.55 7.97 7.37 2djrA11 TRP 52 HA -0.03 0.00 0.34 -0.75 4.62 4.18 2djrA11 TRP 52 HB2 -0.08 0.14 -0.03 -0.04 3.23 3.22 2djrA11 TRP 52 HB3 -0.04 0.06 -0.04 -0.04 3.23 3.17 2djrA11 TRP 52 HD1 -0.09 -0.05 0.13 -0.04 7.22 7.16 2djrA11 TRP 52 HE1 -0.02 -0.21 0.10 -0.04 10.20 10.03 2djrA11 TRP 52 HE3 -0.02 0.00 0.03 -0.04 7.59 7.57 2djrA11 TRP 52 HZ2 -0.04 -0.08 -0.03 -0.04 7.44 7.25 2djrA11 TRP 52 HZ3 0.05 0.14 0.03 -0.04 7.13 7.32 2djrA11 TRP 52 HH2 -0.22 0.08 -0.07 -0.04 7.19 6.95 2djrA11 LYS 53 H 0.14 0.33 -0.33 -0.55 8.42 8.01 2djrA11 LYS 53 HA 0.09 0.02 0.29 -0.75 4.32 3.96 2djrA11 LYS 53 HB2 0.03 0.22 0.11 -0.04 1.87 2.18 2djrA11 LYS 53 HB3 0.04 0.00 -0.03 -0.04 1.79 1.76 2djrA11 LYS 53 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 2djrA11 LYS 53 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.43 2djrA11 LYS 53 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2djrA11 LYS 53 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2djrA11 LYS 53 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 2djrA11 LYS 53 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2djrA11 HIS 54 H 0.11 0.43 -0.32 -0.55 8.41 8.09 2djrA11 HIS 54 HA 0.03 0.05 0.48 -0.75 4.63 4.43 2djrA11 HIS 54 HB2 0.02 0.02 0.09 -0.04 3.26 3.35 2djrA11 HIS 54 HB3 0.14 0.16 0.17 -0.04 3.20 3.62 2djrA11 HIS 54 HD2 0.36 0.00 -0.09 -0.04 6.97 7.20 2djrA11 HIS 54 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 2djrA11 LEU 55 H 0.15 0.61 0.02 -0.55 8.37 8.60 2djrA11 LEU 55 HA 0.13 -0.04 0.45 -0.75 4.35 4.14 2djrA11 LEU 55 HB2 0.06 0.11 0.17 -0.04 1.64 1.93 2djrA11 LEU 55 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 2djrA11 LEU 55 HG 0.24 0.09 -0.05 -0.04 1.64 1.88 2djrA11 LEU 55 HD13 -0.49 -0.00 -0.09 -0.04 0.93 0.31 2djrA11 LEU 55 HD23 -0.39 -0.00 0.01 -0.04 0.89 0.46 2djrA11 LYS 56 H 0.11 0.85 -0.06 -0.55 8.42 8.76 2djrA11 LYS 56 HA 0.05 -0.01 0.38 -0.75 4.32 3.99 2djrA11 LYS 56 HB2 0.07 0.08 -0.02 -0.04 1.87 1.95 2djrA11 LYS 56 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 2djrA11 LYS 56 HG2 0.15 0.03 0.03 -0.04 1.46 1.63 2djrA11 LYS 56 HG3 0.26 -0.03 0.01 -0.04 1.46 1.65 2djrA11 LYS 56 HD2 0.26 -0.13 -0.11 -0.04 1.69 1.67 2djrA11 LYS 56 HD3 0.12 0.00 -0.19 -0.04 1.68 1.57 2djrA11 LYS 56 HE2 0.02 0.02 0.04 -0.04 2.99 3.02 2djrA11 LYS 56 HE3 -0.03 0.14 0.10 -0.04 2.99 3.16 2djrA11 SER 57 H -0.04 0.13 -0.79 -0.55 8.46 7.22 2djrA11 SER 57 HA -0.03 0.09 0.64 -0.75 4.49 4.44 2djrA11 SER 57 HB2 -0.00 0.17 0.16 -0.04 3.95 4.23 2djrA11 SER 57 HB3 -0.10 0.05 0.27 -0.04 3.93 4.11 2djrA11 MET 58 H -0.25 0.30 0.07 -0.55 8.47 8.04 2djrA11 MET 58 HA -0.17 0.23 0.95 -0.75 4.52 4.77 2djrA11 MET 58 HB2 -0.33 -0.01 0.08 -0.04 2.15 1.84 2djrA11 MET 58 HB3 -0.27 0.03 -0.04 -0.04 2.03 1.70 2djrA11 MET 58 HG2 -0.90 0.15 0.10 -0.04 2.63 1.94 2djrA11 MET 58 HG3 -1.27 -0.01 -0.01 -0.04 2.56 1.24 2djrA11 MET 58 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 2djrA11 HIS 59 H -0.26 0.19 0.29 -0.55 8.41 8.08 2djrA11 HIS 59 HA -0.09 0.10 0.76 -0.75 4.63 4.65 2djrA11 HIS 59 HB2 -0.18 0.00 0.27 -0.04 3.26 3.31 2djrA11 HIS 59 HB3 -0.17 -0.09 0.21 -0.04 3.20 3.11 2djrA11 HIS 59 HD2 -0.08 0.03 -0.01 -0.04 6.97 6.87 2djrA11 HIS 59 HE1 -0.02 -0.11 -0.00 -0.04 7.75 7.57 2djrA11 ARG 60 H -0.05 0.14 -0.71 -0.55 8.46 7.29 2djrA11 ARG 60 HA 0.03 0.01 0.32 -0.75 4.34 3.95 2djrA11 ARG 60 HB2 -0.01 0.40 0.02 -0.04 1.90 2.27 2djrA11 ARG 60 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 2djrA11 ARG 60 HG2 0.01 -0.08 -0.23 -0.04 1.67 1.32 2djrA11 ARG 60 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 2djrA11 ARG 60 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2djrA11 ARG 60 HD3 -0.01 0.11 0.00 -0.04 3.22 3.28 2djrA11 GLU 61 H 0.00 0.18 -0.41 -0.55 8.60 7.82 2djrA11 GLU 61 HA 0.01 0.08 0.47 -0.75 4.29 4.10 2djrA11 GLU 61 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2djrA11 GLU 61 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 2djrA11 GLU 61 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.23 2djrA11 GLU 61 HG3 -0.00 0.06 0.01 -0.04 2.34 2.36 2djrA11 GLU 62 H 0.04 0.10 -0.12 -0.55 8.60 8.07 2djrA11 GLU 62 HA 0.04 0.06 0.33 -0.75 4.29 3.96 2djrA11 GLU 62 HB2 0.02 0.05 0.18 -0.04 2.09 2.30 2djrA11 GLU 62 HB3 -0.05 0.01 -0.03 -0.04 1.99 1.88 2djrA11 GLU 62 HG2 0.03 0.00 0.04 -0.04 2.34 2.38 2djrA11 GLU 62 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 2djrA11 LEU 63 H 0.03 0.44 -0.52 -0.55 8.37 7.77 2djrA11 LEU 63 HA 0.13 0.06 0.46 -0.75 4.35 4.24 2djrA11 LEU 63 HB2 0.09 0.12 0.00 -0.04 1.64 1.81 2djrA11 LEU 63 HB3 0.23 -0.00 -0.22 -0.04 1.64 1.60 2djrA11 LEU 63 HG -0.00 0.25 -0.20 -0.04 1.64 1.65 2djrA11 LEU 63 HD13 0.20 -0.01 -0.36 -0.04 0.93 0.72 2djrA11 LEU 63 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.64 2djrA11 GLU 64 H 0.05 0.56 -0.01 -0.55 8.60 8.65 2djrA11 GLU 64 HA 0.03 -0.09 0.33 -0.75 4.29 3.81 2djrA11 GLU 64 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 2djrA11 GLU 64 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 2djrA11 GLU 64 HG2 0.03 0.12 0.15 -0.04 2.34 2.61 2djrA11 GLU 64 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 2djrA11 LYS 65 H 0.02 0.66 -0.09 -0.55 8.42 8.45 2djrA11 LYS 65 HA 0.01 -0.02 0.28 -0.75 4.32 3.84 2djrA11 LYS 65 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 2djrA11 LYS 65 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 2djrA11 LYS 65 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 2djrA11 LYS 65 HG3 0.04 0.08 -0.28 -0.04 1.46 1.26 2djrA11 LYS 65 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 2djrA11 LYS 65 HD3 0.03 -0.09 -0.09 -0.04 1.68 1.49 2djrA11 LYS 65 HE2 0.06 -0.02 0.06 -0.04 2.99 3.05 2djrA11 LYS 65 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 2djrA11 SER 66 H 0.03 0.13 -0.85 -0.55 8.46 7.22 2djrA11 SER 66 HA 0.00 0.09 0.69 -0.75 4.49 4.52 2djrA11 SER 66 HB2 0.10 0.15 0.12 -0.04 3.95 4.27 2djrA11 SER 66 HB3 0.00 -0.17 0.16 -0.04 3.93 3.88 2djrA11 GLY 67 H -0.07 0.35 0.24 -0.55 8.43 8.40 2djrA11 GLY 67 HA2 -0.06 0.02 0.29 -0.51 4.01 3.76 2djrA11 GLY 67 HA3 -0.15 0.16 0.74 -0.51 4.01 4.25 2djrA11 HIS 68 H 0.05 0.37 0.05 -0.55 8.41 8.33 2djrA11 HIS 68 HA 0.08 0.27 0.78 -0.75 4.63 5.00 2djrA11 HIS 68 HB2 0.34 -0.01 0.07 -0.04 3.26 3.62 2djrA11 HIS 68 HB3 0.63 -0.06 0.10 -0.04 3.20 3.83 2djrA11 HIS 68 HD2 0.28 0.02 -0.06 -0.04 6.97 7.17 2djrA11 HIS 68 HE1 0.16 0.02 -0.10 -0.04 7.75 7.79 2djrA11 GLY 69 H 0.04 0.17 -0.32 -0.55 8.43 7.77 2djrA11 GLY 69 HA2 0.06 0.11 0.54 -0.51 4.01 4.21 2djrA11 GLY 69 HA3 0.02 0.06 0.24 -0.51 4.01 3.81 2djrA11 GLN 70 H -0.02 0.11 -0.07 -0.55 8.47 7.94 2djrA11 GLN 70 HA -0.08 0.13 0.62 -0.75 4.36 4.28 2djrA11 GLN 70 HB2 -0.04 0.01 0.16 -0.04 2.15 2.24 2djrA11 GLN 70 HB3 -0.05 0.09 0.03 -0.04 2.02 2.05 2djrA11 GLN 70 HG2 -0.03 -0.12 -0.07 -0.04 2.40 2.14 2djrA11 GLN 70 HG3 -0.02 0.02 0.00 -0.04 2.39 2.36 2djrA11 GLN 70 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.83 2djrA11 GLN 70 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2djrA11 SER 71 H -0.23 0.27 -0.00 -0.55 8.46 7.96 2djrA11 SER 71 HA -0.23 0.22 0.77 -0.75 4.49 4.50 2djrA11 SER 71 HB2 -0.80 -0.04 0.00 -0.04 3.95 3.06 2djrA11 SER 71 HB3 -0.78 0.04 -0.16 -0.04 3.93 2.99 2djrA11 GLY 72 H -0.25 0.01 0.10 -0.55 8.43 7.74 2djrA11 GLY 72 HA2 -0.16 0.07 0.47 -0.51 4.01 3.88 2djrA11 GLY 72 HA3 -0.14 -0.01 0.31 -0.51 4.01 3.67 2djrA11 PRO 73 HA -0.05 0.11 0.39 -0.51 4.44 4.38 2djrA11 PRO 73 HB2 -0.03 -0.00 -0.00 -0.04 2.28 2.20 2djrA11 PRO 73 HB3 -0.04 0.07 0.12 -0.04 2.02 2.12 2djrA11 PRO 73 HG2 -0.04 -0.10 0.17 -0.04 2.03 2.03 2djrA11 PRO 73 HG3 -0.04 0.08 0.13 -0.04 2.03 2.17 2djrA11 PRO 73 HD2 -0.08 -0.03 0.26 -0.04 3.68 3.78 2djrA11 PRO 73 HD3 -0.09 0.33 0.30 -0.04 3.65 4.15 2djrA11 SER 74 H -0.04 0.06 0.01 -0.55 8.46 7.93 2djrA11 SER 74 HA -0.02 0.12 0.52 -0.75 4.49 4.35 2djrA11 SER 74 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2djrA11 SER 74 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.88 2djrA11 SER 75 H -0.02 0.16 0.03 -0.55 8.46 8.09 2djrA11 SER 75 HA -0.03 0.19 0.87 -0.75 4.49 4.77 2djrA11 SER 75 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 2djrA11 SER 75 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.94 2djrA11 GLY 76 H -0.02 0.22 -0.15 -0.55 8.43 7.93 2djrA11 GLY 76 HA2 -0.01 0.08 0.12 -0.51 4.01 3.69 2djrA11 GLY 76 HA3 -0.01 0.20 0.48 -0.51 4.01 4.16