============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 11 0.840 29.256 4.205 -9.088 -99.200 -91.000 TYR 25 0.840 42.388 8.275 -1.753 -99.200 -91.000 TRP 44 1.040 41.933 -5.349 6.005 -99.200 -91.000 TRP6 44 1.020 42.943 -7.030 7.344 -99.200 -91.000 TRP 53 1.040 49.557 7.687 2.841 -99.200 -91.000 TRP6 53 1.020 49.102 7.177 0.591 -99.200 -91.000 TYR 57 0.840 35.955 6.108 7.234 -99.200 -91.000 PHE 60 1.000 30.782 0.763 -2.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbsA1 ARG 7 HA -0.03 -0.01 0.23 -0.75 4.34 3.77 2dbsA1 ARG 7 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 2dbsA1 ARG 7 HB3 -0.06 -0.00 0.04 -0.04 1.80 1.74 2dbsA1 ARG 7 HG2 -0.07 0.01 -0.33 -0.04 1.67 1.24 2dbsA1 ARG 7 HG3 -0.03 -0.07 -0.00 -0.04 1.67 1.52 2dbsA1 ARG 7 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 2dbsA1 ARG 7 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2dbsA1 LEU 8 H -0.07 0.28 0.11 -0.55 8.37 8.15 2dbsA1 LEU 8 HA -0.12 0.02 0.32 -0.75 4.35 3.81 2dbsA1 LEU 8 HB2 -0.04 0.02 0.07 -0.04 1.64 1.65 2dbsA1 LEU 8 HB3 -0.05 0.05 0.06 -0.04 1.64 1.66 2dbsA1 LEU 8 HG -0.10 -0.00 0.13 -0.04 1.64 1.63 2dbsA1 LEU 8 HD13 -0.05 0.02 0.07 -0.04 0.93 0.92 2dbsA1 LEU 8 HD23 -0.11 0.01 0.03 -0.04 0.89 0.77 2dbsA1 ALA 9 H -0.02 0.13 -0.39 -0.55 8.40 7.56 2dbsA1 ALA 9 HA 0.00 0.10 0.36 -0.75 4.34 4.05 2dbsA1 ALA 9 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 2dbsA1 GLU 10 H -0.01 0.19 -0.11 -0.55 8.60 8.12 2dbsA1 GLU 10 HA 0.02 0.06 0.47 -0.75 4.29 4.09 2dbsA1 GLU 10 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2dbsA1 GLU 10 HB3 -0.01 0.11 0.17 -0.04 1.99 2.22 2dbsA1 GLU 10 HG2 0.03 0.01 -0.17 -0.04 2.34 2.18 2dbsA1 GLU 10 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 2dbsA1 LEU 11 H -0.05 0.53 -0.07 -0.55 8.37 8.23 2dbsA1 LEU 11 HA 0.03 0.07 0.33 -0.75 4.35 4.03 2dbsA1 LEU 11 HB2 -0.25 0.05 -0.01 -0.04 1.64 1.39 2dbsA1 LEU 11 HB3 -0.70 -0.02 -0.11 -0.04 1.64 0.76 2dbsA1 LEU 11 HG -0.09 0.03 -0.12 -0.04 1.64 1.43 2dbsA1 LEU 11 HD13 -0.27 -0.03 -0.16 -0.04 0.93 0.43 2dbsA1 LEU 11 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 2dbsA1 ASP 12 H -0.04 0.46 -0.52 -0.55 8.40 7.75 2dbsA1 ASP 12 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 2dbsA1 ASP 12 HB2 -0.01 0.22 0.17 -0.04 2.71 3.05 2dbsA1 ASP 12 HB3 0.02 0.11 0.07 -0.04 2.70 2.85 2dbsA1 GLY 13 H 0.04 0.34 -0.22 -0.55 8.43 8.04 2dbsA1 GLY 13 HA2 0.07 0.02 0.47 -0.51 4.01 4.05 2dbsA1 GLY 13 HA3 0.06 -0.00 0.35 -0.51 4.01 3.91 2dbsA1 VAL 14 H 0.12 0.38 -0.07 -0.55 8.24 8.11 2dbsA1 VAL 14 HA 0.19 -0.00 0.39 -0.75 4.13 3.95 2dbsA1 VAL 14 HB 0.29 0.07 0.11 -0.04 2.12 2.54 2dbsA1 VAL 14 HG13 0.19 0.03 0.00 -0.04 0.97 1.15 2dbsA1 VAL 14 HG23 0.13 0.03 0.04 -0.04 0.95 1.11 2dbsA1 LEU 15 H 0.23 0.38 -0.48 -0.55 8.37 7.95 2dbsA1 LEU 15 HA 0.15 -0.01 0.26 -0.75 4.35 4.00 2dbsA1 LEU 15 HB2 0.46 -0.02 0.02 -0.04 1.64 2.07 2dbsA1 LEU 15 HB3 0.19 0.22 0.12 -0.04 1.64 2.12 2dbsA1 LEU 15 HG 0.15 -0.04 0.03 -0.04 1.64 1.75 2dbsA1 LEU 15 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 2dbsA1 LEU 15 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 2dbsA1 GLN 17 HA 0.04 -0.13 0.32 -0.75 4.36 3.83 2dbsA1 GLN 17 HB2 0.11 0.15 -0.01 -0.04 2.15 2.36 2dbsA1 GLN 17 HB3 -0.04 -0.07 -0.04 -0.04 2.02 1.84 2dbsA1 GLN 17 HG2 0.04 -0.08 0.07 -0.04 2.40 2.39 2dbsA1 GLN 17 HG3 0.10 0.21 0.07 -0.04 2.39 2.73 2dbsA1 GLN 17 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2dbsA1 GLN 17 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 2dbsA1 TYR 18 H 0.33 0.47 -1.23 -0.55 8.29 7.31 2dbsA1 TYR 18 HA 0.01 0.03 0.26 -0.75 4.56 4.09 2dbsA1 TYR 18 HB2 0.02 0.23 0.16 -0.04 3.06 3.42 2dbsA1 TYR 18 HB3 -0.01 -0.08 -0.09 -0.04 2.98 2.76 2dbsA1 TYR 18 HD2 -0.01 0.35 0.02 -0.04 7.15 7.47 2dbsA1 TYR 18 HE2 -0.03 -0.03 -0.01 -0.04 6.85 6.74 2dbsA1 LEU 19 H 0.17 0.77 0.19 -0.55 8.37 8.95 2dbsA1 LEU 19 HA 0.07 -0.06 0.35 -0.75 4.35 3.97 2dbsA1 LEU 19 HB2 0.11 0.11 -0.03 -0.04 1.64 1.79 2dbsA1 LEU 19 HB3 0.08 -0.06 -0.10 -0.04 1.64 1.51 2dbsA1 LEU 19 HG 0.10 0.02 -0.08 -0.04 1.64 1.65 2dbsA1 LEU 19 HD13 0.03 -0.04 -0.25 -0.04 0.93 0.64 2dbsA1 LEU 19 HD23 0.11 0.06 -0.05 -0.04 0.89 0.97 2dbsA1 LEU 20 H 0.06 0.20 -0.48 -0.55 8.37 7.60 2dbsA1 LEU 20 HA 0.03 0.04 0.57 -0.75 4.35 4.24 2dbsA1 LEU 20 HB2 0.02 -0.06 0.21 -0.04 1.64 1.77 2dbsA1 LEU 20 HB3 0.02 -0.01 0.06 -0.04 1.64 1.68 2dbsA1 LEU 20 HG 0.06 -0.01 -0.09 -0.04 1.64 1.55 2dbsA1 LEU 20 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2dbsA1 LEU 20 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 2dbsA1 GLU 21 H -0.00 0.25 0.15 -0.55 8.60 8.45 2dbsA1 GLU 21 HA -0.02 -0.03 0.37 -0.75 4.29 3.85 2dbsA1 GLU 21 HB2 -0.08 0.13 0.12 -0.04 2.09 2.22 2dbsA1 GLU 21 HB3 -0.05 -0.07 0.20 -0.04 1.99 2.03 2dbsA1 GLU 21 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 2dbsA1 GLU 21 HG3 -0.01 -0.03 0.21 -0.04 2.34 2.47 2dbsA1 ALA 22 H -0.01 0.38 -0.71 -0.55 8.40 7.51 2dbsA1 ALA 22 HA -0.04 -0.01 0.48 -0.75 4.34 4.02 2dbsA1 ALA 22 HB3 -0.06 0.14 -0.00 -0.04 1.41 1.45 2dbsA1 ASP 23 H -0.00 0.46 0.26 -0.55 8.40 8.57 2dbsA1 ASP 23 HA 0.01 0.02 0.51 -0.75 4.63 4.41 2dbsA1 ASP 23 HB2 -0.00 -0.04 -0.07 -0.04 2.71 2.56 2dbsA1 ASP 23 HB3 0.00 0.09 0.10 -0.04 2.70 2.85 2dbsA1 LEU 24 H 0.03 0.61 0.25 -0.55 8.37 8.71 2dbsA1 LEU 24 HA 0.01 0.23 1.05 -0.75 4.35 4.89 2dbsA1 LEU 24 HB2 0.06 0.05 -0.08 -0.04 1.64 1.62 2dbsA1 LEU 24 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.48 2dbsA1 LEU 24 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 2dbsA1 LEU 24 HD13 0.04 0.05 -0.31 -0.04 0.93 0.67 2dbsA1 LEU 24 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 2dbsA1 LEU 25 H 0.03 0.38 0.21 -0.55 8.37 8.44 2dbsA1 LEU 25 HA 0.02 0.04 0.29 -0.75 4.35 3.94 2dbsA1 LEU 25 HB2 0.03 -0.01 0.09 -0.04 1.64 1.70 2dbsA1 LEU 25 HB3 0.03 0.06 -0.11 -0.04 1.64 1.58 2dbsA1 LEU 25 HG 0.06 -0.06 -0.13 -0.04 1.64 1.46 2dbsA1 LEU 25 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2dbsA1 LEU 25 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 2dbsA1 ARG 26 H 0.01 0.02 -0.59 -0.55 8.46 7.34 2dbsA1 ARG 26 HA -0.00 0.01 0.29 -0.75 4.34 3.88 2dbsA1 ARG 26 HB2 -0.00 0.04 -0.02 -0.04 1.90 1.88 2dbsA1 ARG 26 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 2dbsA1 ARG 26 HG2 0.00 -0.13 -0.07 -0.04 1.67 1.44 2dbsA1 ARG 26 HG3 0.00 0.15 -0.02 -0.04 1.67 1.76 2dbsA1 ARG 26 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2dbsA1 ARG 26 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 2dbsA1 GLU 27 H -0.02 0.34 -0.18 -0.55 8.60 8.20 2dbsA1 GLU 27 HA -0.03 0.12 0.60 -0.75 4.29 4.22 2dbsA1 GLU 27 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 2dbsA1 GLU 27 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.92 2dbsA1 GLU 27 HG2 -0.02 0.34 0.09 -0.04 2.34 2.70 2dbsA1 GLU 27 HG3 -0.02 -0.09 -0.00 -0.04 2.34 2.20 2dbsA1 LEU 28 H -0.07 0.40 -0.28 -0.55 8.37 7.87 2dbsA1 LEU 28 HA -0.24 0.07 0.65 -0.75 4.35 4.08 2dbsA1 LEU 28 HB2 -0.15 0.05 0.03 -0.04 1.64 1.52 2dbsA1 LEU 28 HB3 -0.74 0.07 -0.06 -0.04 1.64 0.87 2dbsA1 LEU 28 HG -0.09 -0.02 -0.16 -0.04 1.64 1.33 2dbsA1 LEU 28 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.54 2dbsA1 LEU 28 HD23 -0.19 -0.01 -0.20 -0.04 0.89 0.45 2dbsA1 PRO 29 HA -0.06 0.12 0.51 -0.51 4.44 4.50 2dbsA1 PRO 29 HB2 -0.01 0.13 -0.05 -0.04 2.28 2.31 2dbsA1 PRO 29 HB3 -0.06 -0.03 0.12 -0.04 2.02 2.01 2dbsA1 PRO 29 HG2 -0.07 0.02 0.03 -0.04 2.03 1.97 2dbsA1 PRO 29 HG3 -0.08 0.05 -0.01 -0.04 2.03 1.95 2dbsA1 PRO 29 HD2 -0.38 0.04 0.08 -0.04 3.68 3.38 2dbsA1 PRO 29 HD3 -0.19 0.20 0.19 -0.04 3.65 3.81 2dbsA1 PRO 30 HA 0.05 0.07 0.39 -0.51 4.44 4.44 2dbsA1 PRO 30 HB2 -0.07 -0.01 0.01 -0.04 2.28 2.17 2dbsA1 PRO 30 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 2dbsA1 PRO 30 HG2 -0.16 -0.09 0.15 -0.04 2.03 1.89 2dbsA1 PRO 30 HG3 -0.08 0.02 0.10 -0.04 2.03 2.03 2dbsA1 PRO 30 HD2 -0.06 0.11 0.22 -0.04 3.68 3.91 2dbsA1 PRO 30 HD3 -0.04 0.14 0.20 -0.04 3.65 3.91 2dbsA1 THR 31 H -0.21 0.15 -0.10 -0.55 8.28 7.58 2dbsA1 THR 31 HA -0.68 0.16 0.84 -0.75 4.39 3.96 2dbsA1 THR 31 HB -3.37 0.01 -0.00 -0.04 4.32 0.92 2dbsA1 THR 31 HG23 -0.48 -0.02 -0.10 -0.04 1.22 0.58 2dbsA1 TYR 32 H -0.16 0.29 0.15 -0.55 8.29 8.02 2dbsA1 TYR 32 HA 0.08 0.06 0.24 -0.75 4.56 4.19 2dbsA1 TYR 32 HB2 0.03 0.07 -0.04 -0.04 3.06 3.08 2dbsA1 TYR 32 HB3 -0.05 0.10 -0.10 -0.04 2.98 2.89 2dbsA1 TYR 32 HD2 -0.02 -0.05 -0.67 -0.04 7.15 6.37 2dbsA1 TYR 32 HE2 0.03 0.05 -0.16 -0.04 6.85 6.73 2dbsA1 ARG 33 H 0.26 0.79 0.14 -0.55 8.46 9.09 2dbsA1 ARG 33 HA 0.06 0.08 0.83 -0.75 4.34 4.55 2dbsA1 ARG 33 HB2 0.11 0.14 0.01 -0.04 1.90 2.12 2dbsA1 ARG 33 HB3 0.02 0.01 -0.07 -0.04 1.80 1.71 2dbsA1 ARG 33 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.55 2dbsA1 ARG 33 HG3 0.09 -0.03 -0.20 -0.04 1.67 1.49 2dbsA1 ARG 33 HD2 0.09 0.07 -0.01 -0.04 3.22 3.33 2dbsA1 ARG 33 HD3 -0.03 0.07 -0.03 -0.04 3.22 3.19 2dbsA1 LEU 34 H 0.06 0.15 0.08 -0.55 8.37 8.11 2dbsA1 LEU 34 HA 0.08 0.19 0.83 -0.75 4.35 4.69 2dbsA1 LEU 34 HB2 0.23 0.02 0.00 -0.04 1.64 1.85 2dbsA1 LEU 34 HB3 0.08 -0.03 0.10 -0.04 1.64 1.75 2dbsA1 LEU 34 HG 0.06 0.09 -0.33 -0.04 1.64 1.42 2dbsA1 LEU 34 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2dbsA1 LEU 34 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.75 2dbsA1 VAL 35 H -0.16 0.87 0.43 -0.55 8.24 8.82 2dbsA1 VAL 35 HA -0.00 0.16 0.78 -0.75 4.13 4.31 2dbsA1 VAL 35 HB -0.62 -0.09 0.15 -0.04 2.12 1.52 2dbsA1 VAL 35 HG13 0.23 0.00 -0.20 -0.04 0.97 0.97 2dbsA1 VAL 35 HG23 -0.30 0.04 -0.08 -0.04 0.95 0.56 2dbsA1 LEU 36 H 0.02 0.24 0.08 -0.55 8.37 8.16 2dbsA1 LEU 36 HA 0.02 0.10 0.79 -0.75 4.35 4.50 2dbsA1 LEU 36 HB2 -0.06 0.05 -0.00 -0.04 1.64 1.58 2dbsA1 LEU 36 HB3 -0.12 -0.05 0.16 -0.04 1.64 1.59 2dbsA1 LEU 36 HG -0.37 -0.03 -0.13 -0.04 1.64 1.07 2dbsA1 LEU 36 HD13 -0.90 0.01 -0.25 -0.04 0.93 -0.25 2dbsA1 LEU 36 HD23 -0.23 0.03 -0.13 -0.04 0.89 0.52 2dbsA1 LEU 37 H 0.12 0.58 0.17 -0.55 8.37 8.69 2dbsA1 LEU 37 HA 0.03 0.29 1.10 -0.75 4.35 5.01 2dbsA1 LEU 37 HB2 0.13 -0.03 0.06 -0.04 1.64 1.76 2dbsA1 LEU 37 HB3 0.07 -0.03 -0.07 -0.04 1.64 1.58 2dbsA1 LEU 37 HG 0.22 -0.01 -0.39 -0.04 1.64 1.42 2dbsA1 LEU 37 HD13 0.12 -0.00 -0.10 -0.04 0.93 0.91 2dbsA1 LEU 37 HD23 0.09 0.03 -0.13 -0.04 0.89 0.84 2dbsA1 PRO 38 HA 0.12 0.08 0.51 -0.51 4.44 4.65 2dbsA1 PRO 38 HB2 -0.00 -0.08 0.23 -0.04 2.28 2.38 2dbsA1 PRO 38 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2dbsA1 PRO 38 HG2 -0.07 -0.01 -0.05 -0.04 2.03 1.87 2dbsA1 PRO 38 HG3 -0.15 0.07 -0.11 -0.04 2.03 1.80 2dbsA1 PRO 38 HD2 -0.02 0.00 0.10 -0.04 3.68 3.72 2dbsA1 PRO 38 HD3 -0.06 0.49 0.06 -0.04 3.65 4.10 2dbsA1 LEU 39 H 0.08 0.51 0.37 -0.55 8.37 8.78 2dbsA1 LEU 39 HA 0.03 0.06 0.31 -0.75 4.35 3.99 2dbsA1 LEU 39 HB2 0.04 0.16 0.20 -0.04 1.64 2.01 2dbsA1 LEU 39 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 2dbsA1 LEU 39 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 2dbsA1 LEU 39 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 2dbsA1 LEU 39 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2dbsA1 ASP 40 H 0.04 0.01 -0.47 -0.55 8.40 7.43 2dbsA1 ASP 40 HA 0.01 0.25 0.86 -0.75 4.63 5.00 2dbsA1 ASP 40 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 2dbsA1 ASP 40 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 2dbsA1 GLU 41 H 0.01 0.52 -0.24 -0.55 8.60 8.35 2dbsA1 GLU 41 HA -0.00 0.22 0.87 -0.75 4.29 4.62 2dbsA1 GLU 41 HB2 -0.02 -0.10 0.24 -0.04 2.09 2.17 2dbsA1 GLU 41 HB3 -0.01 0.05 0.09 -0.04 1.99 2.09 2dbsA1 GLU 41 HG2 0.02 0.00 -0.36 -0.04 2.34 1.96 2dbsA1 GLU 41 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.24 2dbsA1 PRO 42 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2dbsA1 PRO 42 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.26 2dbsA1 PRO 42 HB3 -0.00 0.10 0.07 -0.04 2.02 2.14 2dbsA1 PRO 42 HG2 -0.01 -0.13 0.11 -0.04 2.03 1.96 2dbsA1 PRO 42 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 2dbsA1 PRO 42 HD2 -0.00 0.17 0.15 -0.04 3.68 3.96 2dbsA1 PRO 42 HD3 -0.00 0.22 -0.13 -0.04 3.65 3.70 2dbsA1 GLU 43 H -0.02 0.15 -0.11 -0.55 8.60 8.08 2dbsA1 GLU 43 HA -0.03 0.09 0.39 -0.75 4.29 3.98 2dbsA1 GLU 43 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 2dbsA1 GLU 43 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 2dbsA1 GLU 43 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2dbsA1 GLU 43 HG3 -0.05 0.02 -0.12 -0.04 2.34 2.14 2dbsA1 VAL 44 H -0.04 0.13 -0.27 -0.55 8.24 7.51 2dbsA1 VAL 44 HA -0.08 0.12 0.66 -0.75 4.13 4.07 2dbsA1 VAL 44 HB -0.04 0.08 0.14 -0.04 2.12 2.25 2dbsA1 VAL 44 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.84 2dbsA1 VAL 44 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 2dbsA1 ALA 45 H -0.03 0.64 0.14 -0.55 8.40 8.61 2dbsA1 ALA 45 HA -0.02 0.08 0.51 -0.75 4.34 4.16 2dbsA1 ALA 45 HB3 0.01 0.05 -0.04 -0.04 1.41 1.38 2dbsA1 ALA 46 H -0.03 0.54 -0.12 -0.55 8.40 8.25 2dbsA1 ALA 46 HA -0.00 0.04 0.42 -0.75 4.34 4.04 2dbsA1 ALA 46 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2dbsA1 GLN 47 H -0.08 0.27 -0.22 -0.55 8.47 7.89 2dbsA1 GLN 47 HA -0.14 0.05 0.49 -0.75 4.36 4.00 2dbsA1 GLN 47 HB2 -0.19 0.08 0.20 -0.04 2.15 2.21 2dbsA1 GLN 47 HB3 -0.39 -0.02 0.05 -0.04 2.02 1.62 2dbsA1 GLN 47 HG2 -0.13 0.08 0.13 -0.04 2.40 2.44 2dbsA1 GLN 47 HG3 -0.19 -0.03 0.09 -0.04 2.39 2.23 2dbsA1 GLN 47 HE21 -0.21 -0.00 0.02 -0.04 6.97 6.74 2dbsA1 GLN 47 HE22 -0.23 -0.01 0.04 -0.04 7.69 7.44 2dbsA1 ALA 48 H -0.07 0.42 -0.16 -0.55 8.40 8.04 2dbsA1 ALA 48 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 2dbsA1 ALA 48 HB3 0.01 0.00 0.17 -0.04 1.41 1.55 2dbsA1 LEU 49 H 0.03 0.39 -0.27 -0.55 8.37 7.97 2dbsA1 LEU 49 HA 0.13 0.01 0.43 -0.75 4.35 4.16 2dbsA1 LEU 49 HB2 0.07 -0.03 0.06 -0.04 1.64 1.69 2dbsA1 LEU 49 HB3 0.04 0.12 0.15 -0.04 1.64 1.91 2dbsA1 LEU 49 HG 0.06 0.05 -0.21 -0.04 1.64 1.50 2dbsA1 LEU 49 HD13 0.09 -0.01 0.01 -0.04 0.93 0.97 2dbsA1 LEU 49 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2dbsA1 ALA 50 H 0.04 0.38 -0.11 -0.55 8.40 8.16 2dbsA1 ALA 50 HA 0.10 0.00 0.39 -0.75 4.34 4.08 2dbsA1 ALA 50 HB3 0.04 0.00 0.15 -0.04 1.41 1.56 2dbsA1 TRP 51 H 0.28 0.46 -0.15 -0.55 7.97 8.00 2dbsA1 TRP 51 HA -0.01 -0.06 0.37 -0.75 4.62 4.17 2dbsA1 TRP 51 HB2 -0.01 0.10 0.19 -0.04 3.23 3.47 2dbsA1 TRP 51 HB3 -0.01 0.02 -0.06 -0.04 3.23 3.13 2dbsA1 TRP 51 HD1 -0.03 -0.01 0.01 -0.04 7.22 7.15 2dbsA1 TRP 51 HE1 -0.03 -0.06 0.00 -0.04 10.20 10.07 2dbsA1 TRP 51 HE3 -0.01 0.07 -0.09 -0.04 7.59 7.53 2dbsA1 TRP 51 HZ2 -0.02 -0.05 0.01 -0.04 7.44 7.34 2dbsA1 TRP 51 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 2dbsA1 TRP 51 HH2 -0.02 -0.04 0.01 -0.04 7.19 7.10 2dbsA1 ALA 52 H 0.22 0.25 -0.34 -0.55 8.40 7.98 2dbsA1 ALA 52 HA 0.07 0.02 0.21 -0.75 4.34 3.88 2dbsA1 ALA 52 HB3 0.12 -0.03 0.08 -0.04 1.41 1.54 2dbsA1 GLU 54 HA 0.02 -0.17 0.26 -0.75 4.29 3.64 2dbsA1 GLU 54 HB2 -0.11 0.35 0.07 -0.04 2.09 2.36 2dbsA1 GLU 54 HB3 -0.11 -0.34 0.21 -0.04 1.99 1.70 2dbsA1 GLU 54 HG2 0.04 -0.12 0.09 -0.04 2.34 2.32 2dbsA1 GLU 54 HG3 0.15 0.20 0.12 -0.04 2.34 2.77 2dbsA1 ALA 55 H -0.07 -0.03 0.12 -0.55 8.40 7.87 2dbsA1 ALA 55 HA -0.02 0.25 0.72 -0.75 4.34 4.53 2dbsA1 ALA 55 HB3 -0.05 -0.04 0.10 -0.04 1.41 1.38 2dbsA1 PRO 56 HA -0.02 -0.01 0.41 -0.51 4.44 4.31 2dbsA1 PRO 56 HB2 0.03 0.00 0.05 -0.04 2.28 2.32 2dbsA1 PRO 56 HB3 -0.00 0.16 -0.05 -0.04 2.02 2.08 2dbsA1 PRO 56 HG2 0.02 -0.10 -0.17 -0.04 2.03 1.74 2dbsA1 PRO 56 HG3 0.02 0.17 -0.05 -0.04 2.03 2.14 2dbsA1 PRO 56 HD2 0.00 -0.03 0.36 -0.04 3.68 3.98 2dbsA1 PRO 56 HD3 -0.01 0.91 0.44 -0.04 3.65 4.95 2dbsA1 ASN 57 H 0.03 0.22 0.09 -0.55 8.53 8.33 2dbsA1 ASN 57 HA 0.02 0.43 1.23 -0.75 4.76 5.68 2dbsA1 ASN 57 HB2 0.02 -0.05 0.02 -0.04 2.88 2.82 2dbsA1 ASN 57 HB3 0.02 -0.04 0.01 -0.04 2.79 2.73 2dbsA1 ASN 57 HD21 -0.01 -0.02 -0.12 -0.04 7.03 6.83 2dbsA1 ASN 57 HD22 -0.01 -0.11 -0.37 -0.04 7.74 7.20 2dbsA1 PRO 58 HA 0.03 0.04 0.31 -0.51 4.44 4.30 2dbsA1 PRO 58 HB2 0.02 0.07 0.03 -0.04 2.28 2.37 2dbsA1 PRO 58 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 2dbsA1 PRO 58 HG2 0.02 0.04 -0.25 -0.04 2.03 1.80 2dbsA1 PRO 58 HG3 0.02 0.04 -0.00 -0.04 2.03 2.04 2dbsA1 PRO 58 HD2 0.02 0.15 0.21 -0.04 3.68 4.01 2dbsA1 PRO 58 HD3 0.02 0.20 0.15 -0.04 3.65 3.97 2dbsA1 GLU 59 H 0.04 0.43 -2.54 -0.55 8.60 5.99 2dbsA1 GLU 59 HA 0.05 0.10 0.37 -0.75 4.29 4.06 2dbsA1 GLU 59 HB2 0.04 0.06 0.08 -0.04 2.09 2.22 2dbsA1 GLU 59 HB3 0.04 -0.07 0.12 -0.04 1.99 2.04 2dbsA1 GLU 59 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 2dbsA1 GLU 59 HG3 0.03 0.26 -0.07 -0.04 2.34 2.51 2dbsA1 GLY 60 H 0.07 0.17 0.05 -0.55 8.43 8.17 2dbsA1 GLY 60 HA2 0.16 0.01 0.37 -0.51 4.01 4.04 2dbsA1 GLY 60 HA3 0.18 0.08 0.82 -0.51 4.01 4.58 2dbsA1 TRP 61 H 0.32 0.27 -0.03 -0.55 7.97 7.97 2dbsA1 TRP 61 HA 0.01 0.24 0.81 -0.75 4.62 4.93 2dbsA1 TRP 61 HB2 -0.03 -0.01 0.03 -0.04 3.23 3.18 2dbsA1 TRP 61 HB3 -0.02 -0.00 -0.25 -0.04 3.23 2.91 2dbsA1 TRP 61 HD1 -0.02 -0.17 -0.55 -0.04 7.22 6.44 2dbsA1 TRP 61 HE1 -0.02 -0.03 -0.08 -0.04 10.20 10.03 2dbsA1 TRP 61 HE3 -0.14 0.26 -0.13 -0.04 7.59 7.54 2dbsA1 TRP 61 HZ2 -0.04 -0.03 -0.02 -0.04 7.44 7.32 2dbsA1 TRP 61 HZ3 -0.23 0.08 0.14 -0.04 7.13 7.08 2dbsA1 TRP 61 HH2 -0.08 0.01 0.03 -0.04 7.19 7.12 2dbsA1 PRO 62 HA 0.08 -0.02 0.32 -0.51 4.44 4.30 2dbsA1 PRO 62 HB2 0.04 0.09 -0.01 -0.04 2.28 2.35 2dbsA1 PRO 62 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2dbsA1 PRO 62 HG2 0.03 0.12 0.22 -0.04 2.03 2.36 2dbsA1 PRO 62 HG3 -0.06 0.01 0.12 -0.04 2.03 2.06 2dbsA1 PRO 62 HD2 -0.23 0.10 0.12 -0.04 3.68 3.63 2dbsA1 PRO 62 HD3 -0.06 0.11 0.05 -0.04 3.65 3.70 2dbsA1 SER 63 H 0.07 0.06 0.15 -0.55 8.46 8.20 2dbsA1 SER 63 HA 0.02 0.33 0.85 -0.75 4.49 4.93 2dbsA1 SER 63 HB2 0.09 -0.10 0.09 -0.04 3.95 3.98 2dbsA1 SER 63 HB3 -0.48 -0.03 -0.04 -0.04 3.93 3.35 2dbsA1 VAL 64 H -0.08 0.59 0.35 -0.55 8.24 8.54 2dbsA1 VAL 64 HA 0.02 0.25 0.97 -0.75 4.13 4.61 2dbsA1 VAL 64 HB 0.08 -0.06 -0.01 -0.04 2.12 2.09 2dbsA1 VAL 64 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.65 2dbsA1 VAL 64 HG23 -0.23 0.02 -0.15 -0.04 0.95 0.55 2dbsA1 TYR 65 H 0.23 0.47 0.29 -0.55 8.29 8.73 2dbsA1 TYR 65 HA 0.07 0.39 1.15 -0.75 4.56 5.42 2dbsA1 TYR 65 HB2 0.04 -0.07 0.19 -0.04 3.06 3.18 2dbsA1 TYR 65 HB3 0.05 -0.01 0.01 -0.04 2.98 2.99 2dbsA1 TYR 65 HD2 0.04 0.04 -0.07 -0.04 7.15 7.12 2dbsA1 TYR 65 HE2 0.05 0.02 -0.08 -0.04 6.85 6.79 2dbsA1 ALA 66 H 0.16 0.71 0.36 -0.55 8.40 9.08 2dbsA1 ALA 66 HA 0.15 0.22 0.93 -0.75 4.34 4.89 2dbsA1 ALA 66 HB3 0.33 -0.01 0.02 -0.04 1.41 1.71 2dbsA1 LEU 67 H 0.11 0.74 0.29 -0.55 8.37 8.96 2dbsA1 LEU 67 HA 0.17 0.15 0.73 -0.75 4.35 4.65 2dbsA1 LEU 67 HB2 0.02 -0.11 0.18 -0.04 1.64 1.69 2dbsA1 LEU 67 HB3 0.05 0.01 0.08 -0.04 1.64 1.75 2dbsA1 LEU 67 HG 0.07 0.18 -0.02 -0.04 1.64 1.83 2dbsA1 LEU 67 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2dbsA1 LEU 67 HD23 0.09 -0.03 -0.14 -0.04 0.89 0.76 2dbsA1 PHE 68 H 0.28 0.60 0.34 -0.55 8.34 9.00 2dbsA1 PHE 68 HA -0.04 0.28 1.02 -0.75 4.62 5.12 2dbsA1 PHE 68 HB2 -0.01 -0.07 -0.20 -0.04 3.15 2.83 2dbsA1 PHE 68 HB3 -0.02 -0.11 -0.22 -0.04 3.06 2.66 2dbsA1 PHE 68 HD2 -0.02 0.01 -0.66 -0.04 7.28 6.56 2dbsA1 PHE 68 HE2 -0.04 0.05 -0.19 -0.04 7.38 7.16 2dbsA1 PHE 68 HZ -0.05 0.06 -0.12 -0.04 7.32 7.18 2dbsA1 LEU 69 H -0.03 0.90 0.26 -0.55 8.37 8.94 2dbsA1 LEU 69 HA 0.05 -0.05 0.61 -0.75 4.35 4.20 2dbsA1 LEU 69 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.61 2dbsA1 LEU 69 HB3 0.00 0.02 -0.03 -0.04 1.64 1.59 2dbsA1 LEU 69 HG 0.02 0.17 -0.31 -0.04 1.64 1.48 2dbsA1 LEU 69 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 2dbsA1 LEU 69 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 2dbsA1 GLN 70 H 0.03 0.13 0.09 -0.55 8.47 8.18 2dbsA1 GLN 70 HA 0.03 0.02 0.32 -0.75 4.36 3.98 2dbsA1 GLN 70 HB2 0.01 0.07 -0.24 -0.04 2.15 1.95 2dbsA1 GLN 70 HB3 0.02 0.06 0.22 -0.04 2.02 2.28 2dbsA1 GLN 70 HG2 0.01 -0.04 0.01 -0.04 2.40 2.35 2dbsA1 GLN 70 HG3 0.01 0.04 0.01 -0.04 2.39 2.41 2dbsA1 GLN 70 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2dbsA1 GLN 70 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 2dbsA1 GLY 71 H 0.10 -0.06 -0.41 -0.55 8.43 7.51 2dbsA1 GLY 71 HA2 0.16 -0.07 0.18 -0.51 4.01 3.77 2dbsA1 GLY 71 HA3 0.09 0.09 0.29 -0.51 4.01 3.97 2dbsA1 ARG 72 H 0.01 0.62 -0.25 -0.55 8.46 8.29 2dbsA1 ARG 72 HA -0.14 0.21 0.79 -0.75 4.34 4.44 2dbsA1 ARG 72 HB2 -0.14 0.04 0.07 -0.04 1.90 1.82 2dbsA1 ARG 72 HB3 -0.01 -0.00 -0.17 -0.04 1.80 1.58 2dbsA1 ARG 72 HG2 -0.28 0.20 -0.41 -0.04 1.67 1.14 2dbsA1 ARG 72 HG3 -0.04 -0.04 -0.08 -0.04 1.67 1.48 2dbsA1 ARG 72 HD2 -0.09 0.31 0.08 -0.04 3.22 3.48 2dbsA1 ARG 72 HD3 -0.07 -0.10 -0.12 -0.04 3.22 2.89 2dbsA1 PRO 73 HA -1.36 0.06 0.52 -0.51 4.44 3.16 2dbsA1 PRO 73 HB2 -0.51 0.02 -0.14 -0.04 2.28 1.62 2dbsA1 PRO 73 HB3 -0.97 -0.01 -0.07 -0.04 2.02 0.93 2dbsA1 PRO 73 HG2 -1.36 0.05 0.02 -0.04 2.03 0.70 2dbsA1 PRO 73 HG3 -0.68 0.06 -0.05 -0.04 2.03 1.32 2dbsA1 PRO 73 HD2 -1.07 0.14 0.12 -0.04 3.68 2.82 2dbsA1 PRO 73 HD3 -0.74 0.12 -0.07 -0.04 3.65 2.91 2dbsA1 ILE 74 H -0.29 0.70 0.42 -0.55 8.25 8.53 2dbsA1 ILE 74 HA -0.15 0.17 0.81 -0.75 4.18 4.25 2dbsA1 ILE 74 HB -0.09 0.03 -0.01 -0.04 1.89 1.77 2dbsA1 ILE 74 HG12 -0.13 0.07 -0.24 -0.04 1.49 1.15 2dbsA1 ILE 74 HG13 -0.05 -0.09 -0.09 -0.04 1.21 0.93 2dbsA1 ILE 74 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.68 2dbsA1 ILE 74 HD13 -0.06 0.01 0.01 -0.04 0.88 0.80 2dbsA1 ARG 75 H -0.10 0.26 0.28 -0.55 8.46 8.35 2dbsA1 ARG 75 HA -0.04 0.13 0.50 -0.75 4.34 4.18 2dbsA1 ARG 75 HB2 -0.02 0.17 0.02 -0.04 1.90 2.03 2dbsA1 ARG 75 HB3 -0.01 -0.10 -0.12 -0.04 1.80 1.52 2dbsA1 ARG 75 HG2 0.01 -0.09 -0.41 -0.04 1.67 1.15 2dbsA1 ARG 75 HG3 0.00 0.04 0.01 -0.04 1.67 1.68 2dbsA1 ARG 75 HD2 -0.00 -0.06 -0.08 -0.04 3.22 3.04 2dbsA1 ARG 75 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2dbsA1 LEU 76 H -0.00 0.24 0.17 -0.55 8.37 8.23 2dbsA1 LEU 76 HA 0.06 0.36 1.07 -0.75 4.35 5.08 2dbsA1 LEU 76 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 2dbsA1 LEU 76 HB3 0.01 0.03 -0.12 -0.04 1.64 1.51 2dbsA1 LEU 76 HG 0.02 0.03 -0.14 -0.04 1.64 1.51 2dbsA1 LEU 76 HD13 0.04 0.00 -0.12 -0.04 0.93 0.82 2dbsA1 LEU 76 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.72 2dbsA1 LEU 77 H 0.12 0.53 0.31 -0.55 8.37 8.78 2dbsA1 LEU 77 HA 0.04 0.16 0.89 -0.75 4.35 4.69 2dbsA1 LEU 77 HB2 0.17 -0.08 0.14 -0.04 1.64 1.83 2dbsA1 LEU 77 HB3 0.04 0.04 0.01 -0.04 1.64 1.69 2dbsA1 LEU 77 HG 0.09 0.01 -0.03 -0.04 1.64 1.66 2dbsA1 LEU 77 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.79 2dbsA1 LEU 77 HD23 0.02 -0.01 -0.35 -0.04 0.89 0.51 2dbsA1 LEU 78 H 0.03 0.20 0.10 -0.55 8.37 8.15 2dbsA1 LEU 78 HA 0.02 0.13 0.83 -0.75 4.35 4.58 2dbsA1 LEU 78 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.65 2dbsA1 LEU 78 HB3 -0.00 -0.01 0.11 -0.04 1.64 1.70 2dbsA1 LEU 78 HG -0.05 0.10 0.05 -0.04 1.64 1.70 2dbsA1 LEU 78 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2dbsA1 LEU 78 HD23 -0.10 -0.01 0.01 -0.04 0.89 0.75 2dbsA1 LEU 79 H 0.08 0.42 0.23 -0.55 8.37 8.56 2dbsA1 LEU 79 HA 0.08 -0.06 0.29 -0.75 4.35 3.91 2dbsA1 LEU 79 HB2 0.13 0.41 0.22 -0.04 1.64 2.35 2dbsA1 LEU 79 HB3 0.09 -0.01 -0.14 -0.04 1.64 1.54 2dbsA1 LEU 79 HG 0.12 -0.01 -0.17 -0.04 1.64 1.55 2dbsA1 LEU 79 HD13 0.27 -0.00 -0.11 -0.04 0.93 1.05 2dbsA1 LEU 79 HD23 0.25 -0.02 -0.08 -0.04 0.89 1.01 2dbsA1 GLY 80 H 0.04 0.03 0.18 -0.55 8.43 8.14 2dbsA1 GLY 80 HA2 0.02 0.18 0.83 -0.51 4.01 4.53 2dbsA1 GLY 80 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 2dbsA1 LYS 81 H 0.03 0.15 0.25 -0.55 8.42 8.29 2dbsA1 LYS 81 HA 0.04 0.21 0.75 -0.75 4.32 4.56 2dbsA1 LYS 81 HB2 0.02 -0.09 -0.10 -0.04 1.87 1.66 2dbsA1 LYS 81 HB3 0.02 0.06 -0.05 -0.04 1.79 1.78 2dbsA1 LYS 81 HG2 0.02 0.23 0.09 -0.04 1.46 1.76 2dbsA1 LYS 81 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 2dbsA1 LYS 81 HD2 0.02 0.01 0.10 -0.04 1.69 1.78 2dbsA1 LYS 81 HD3 0.02 0.01 0.08 -0.04 1.68 1.75 2dbsA1 LYS 81 HE2 0.03 0.12 0.16 -0.04 2.99 3.26 2dbsA1 LYS 81 HE3 0.04 -1.11 0.39 -0.04 2.99 2.27 2dbsA1 GLU 82 H 0.04 0.27 0.20 -0.55 8.60 8.57 2dbsA1 GLU 82 HA 0.04 0.14 0.85 -0.75 4.29 4.57 2dbsA1 GLU 82 HB2 0.07 0.04 0.01 -0.04 2.09 2.17 2dbsA1 GLU 82 HB3 0.07 0.03 -0.01 -0.04 1.99 2.04 2dbsA1 GLU 82 HG2 0.15 0.02 -0.07 -0.04 2.34 2.41 2dbsA1 GLU 82 HG3 0.11 -0.11 -0.37 -0.04 2.34 1.93 2dbsA1 VAL 83 H 0.02 0.26 0.10 -0.55 8.24 8.06 2dbsA1 VAL 83 HA 0.02 0.14 0.85 -0.75 4.13 4.39 2dbsA1 VAL 83 HB 0.01 -0.03 0.04 -0.04 2.12 2.09 2dbsA1 VAL 83 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 2dbsA1 VAL 83 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.61 2dbsA1 GLU 84 H 0.02 0.15 0.11 -0.55 8.60 8.33 2dbsA1 GLU 84 HA 0.02 0.12 0.67 -0.75 4.29 4.35 2dbsA1 GLU 84 HB2 0.03 0.04 0.03 -0.04 2.09 2.15 2dbsA1 GLU 84 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 2dbsA1 GLU 84 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 2dbsA1 GLU 84 HG3 0.02 0.01 -0.25 -0.04 2.34 2.07 2dbsA1 VAL 85 H 0.02 0.27 0.22 -0.55 8.24 8.19 2dbsA1 VAL 85 HA 0.01 0.14 0.77 -0.75 4.13 4.29 2dbsA1 VAL 85 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 2dbsA1 VAL 85 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 2dbsA1 VAL 85 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 2dbsA1 ALA 86 H 0.01 0.11 0.02 -0.55 8.40 7.99 2dbsA1 ALA 86 HA 0.01 0.10 0.20 -0.75 4.34 3.89 2dbsA1 ALA 86 HB3 0.01 0.09 -0.07 -0.04 1.41 1.40