============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 -13.193 -5.062 1.654 -99.200 -91.000 TRP 22 1.040 5.197 18.070 -5.068 -99.200 -91.000 TRP6 22 1.020 2.926 17.726 -5.774 -99.200 -91.000 TRP 26 1.040 7.246 3.573 -0.409 -99.200 -91.000 TRP6 26 1.020 8.189 2.243 -2.154 -99.200 -91.000 TYR 28 0.840 -0.547 -5.200 -3.493 -99.200 -91.000 HIS 36 0.900 2.634 2.506 -7.303 -99.200 -91.000 PHE 38 1.000 0.855 7.445 -3.022 -99.200 -91.000 TYR 40 0.840 -0.608 11.943 1.285 -99.200 -91.000 PHE 50 1.000 0.277 0.311 3.021 -99.200 -91.000 HIS 51 0.900 3.910 7.323 7.035 -99.200 -91.000 HIS 65 0.900 6.982 -9.609 1.765 -99.200 -91.000 HIS 66 0.900 2.356 -11.603 5.987 -99.200 -91.000 HIS 67 0.900 -0.500 -17.677 5.446 -99.200 -91.000 HIS 68 0.900 7.623 -17.611 3.498 -99.200 -91.000 HIS 69 0.900 -0.017 -19.888 -3.222 -99.200 -91.000 HIS 70 0.900 4.589 -24.950 -4.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA11 GLU 1 HA -0.08 0.02 0.07 -0.75 4.29 3.54 2ddiA11 GLU 1 HB2 -0.03 0.03 0.06 -0.04 2.09 2.12 2ddiA11 GLU 1 HB3 -0.02 -0.18 0.14 -0.04 1.99 1.88 2ddiA11 GLU 1 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 2ddiA11 GLU 1 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 2ddiA11 ALA 2 H -0.02 0.11 0.05 -0.55 8.40 7.99 2ddiA11 ALA 2 HA 0.01 0.20 0.32 -0.75 4.34 4.10 2ddiA11 ALA 2 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 2ddiA11 GLU 3 H -0.01 0.08 -0.78 -0.55 8.60 7.35 2ddiA11 GLU 3 HA 0.00 0.03 0.53 -0.75 4.29 4.09 2ddiA11 GLU 3 HB2 -0.00 0.07 -0.09 -0.04 2.09 2.02 2ddiA11 GLU 3 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 2ddiA11 GLU 3 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2ddiA11 GLU 3 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 2ddiA11 ALA 4 H -0.00 0.48 -0.15 -0.55 8.40 8.19 2ddiA11 ALA 4 HA 0.02 0.12 0.75 -0.75 4.34 4.47 2ddiA11 ALA 4 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2ddiA11 GLU 5 H 0.05 0.11 0.13 -0.55 8.60 8.34 2ddiA11 GLU 5 HA 0.06 0.07 0.32 -0.75 4.29 3.98 2ddiA11 GLU 5 HB2 0.09 -0.02 0.08 -0.04 2.09 2.19 2ddiA11 GLU 5 HB3 0.07 -0.00 0.03 -0.04 1.99 2.05 2ddiA11 GLU 5 HG2 0.04 0.02 0.05 -0.04 2.34 2.40 2ddiA11 GLU 5 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 2ddiA11 PHE 6 H 0.11 0.22 -0.23 -0.55 8.34 7.89 2ddiA11 PHE 6 HA 0.01 0.14 0.37 -0.75 4.62 4.38 2ddiA11 PHE 6 HB2 0.01 0.12 -0.17 -0.04 3.15 3.06 2ddiA11 PHE 6 HB3 0.01 -0.05 -0.13 -0.04 3.06 2.85 2ddiA11 PHE 6 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 2ddiA11 PHE 6 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 2ddiA11 PHE 6 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2ddiA11 THR 7 H -1.77 0.20 -0.08 -0.55 8.28 6.09 2ddiA11 THR 7 HA -0.26 0.05 0.55 -0.75 4.39 3.98 2ddiA11 THR 7 HB -0.29 -0.11 0.01 -0.04 4.32 3.90 2ddiA11 THR 7 HG23 -0.13 -0.00 -0.11 -0.04 1.22 0.94 2ddiA11 ASP 8 H -0.16 0.15 0.06 -0.55 8.40 7.90 2ddiA11 ASP 8 HA -0.07 0.17 0.72 -0.75 4.63 4.69 2ddiA11 ASP 8 HB2 0.24 0.10 0.10 -0.04 2.71 3.10 2ddiA11 ASP 8 HB3 0.06 0.00 0.05 -0.04 2.70 2.76 2ddiA11 ALA 9 H 0.04 0.17 0.13 -0.55 8.40 8.19 2ddiA11 ALA 9 HA -0.01 0.09 0.36 -0.75 4.34 4.03 2ddiA11 ALA 9 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 2ddiA11 CYS 10 H 0.10 0.01 -0.29 -0.55 8.50 7.77 2ddiA11 CYS 10 HA 0.23 0.05 0.20 -0.75 4.58 4.31 2ddiA11 CYS 10 HB2 0.01 0.02 0.04 -0.04 2.97 3.00 2ddiA11 CYS 10 HB3 0.10 -0.04 0.03 -0.04 2.97 3.02 2ddiA11 VAL 11 H 0.05 0.16 -0.54 -0.55 8.24 7.36 2ddiA11 VAL 11 HA 0.13 0.04 0.56 -0.75 4.13 4.10 2ddiA11 VAL 11 HB -0.04 0.02 0.11 -0.04 2.12 2.18 2ddiA11 VAL 11 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 2ddiA11 VAL 11 HG23 0.07 -0.03 -0.01 -0.04 0.95 0.93 2ddiA11 LEU 12 H 0.00 0.25 -0.18 -0.55 8.37 7.89 2ddiA11 LEU 12 HA -0.03 0.03 0.40 -0.75 4.35 4.00 2ddiA11 LEU 12 HB2 -0.05 -0.04 0.07 -0.04 1.64 1.57 2ddiA11 LEU 12 HB3 -0.03 -0.02 0.19 -0.04 1.64 1.74 2ddiA11 LEU 12 HG -0.02 0.09 -0.07 -0.04 1.64 1.60 2ddiA11 LEU 12 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 2ddiA11 LEU 12 HD23 -0.03 -0.06 0.04 -0.04 0.89 0.80 2ddiA11 PRO 13 HA -0.05 0.12 0.45 -0.51 4.44 4.45 2ddiA11 PRO 13 HB2 -0.04 -0.06 -0.07 -0.04 2.28 2.08 2ddiA11 PRO 13 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 2ddiA11 PRO 13 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.03 2ddiA11 PRO 13 HG3 -0.03 0.07 0.12 -0.04 2.03 2.15 2ddiA11 PRO 13 HD2 -0.03 0.01 0.23 -0.04 3.68 3.85 2ddiA11 PRO 13 HD3 -0.02 0.28 0.29 -0.04 3.65 4.15 2ddiA11 ALA 14 H -0.15 0.17 0.12 -0.55 8.40 7.99 2ddiA11 ALA 14 HA -0.15 0.04 0.80 -0.75 4.34 4.27 2ddiA11 ALA 14 HB3 -0.80 0.05 0.02 -0.04 1.41 0.63 2ddiA11 VAL 15 H -0.00 0.05 0.18 -0.55 8.24 7.92 2ddiA11 VAL 15 HA 0.04 0.11 0.68 -0.75 4.13 4.20 2ddiA11 VAL 15 HB 0.09 -0.14 0.15 -0.04 2.12 2.18 2ddiA11 VAL 15 HG13 0.10 0.04 -0.05 -0.04 0.97 1.02 2ddiA11 VAL 15 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 2ddiA11 GLN 16 H 0.13 0.07 0.23 -0.55 8.47 8.35 2ddiA11 GLN 16 HA 0.42 0.17 0.79 -0.75 4.36 4.99 2ddiA11 GLN 16 HB2 0.15 -0.04 0.14 -0.04 2.15 2.35 2ddiA11 GLN 16 HB3 0.21 0.09 0.15 -0.04 2.02 2.43 2ddiA11 GLN 16 HG2 0.33 0.04 -0.07 -0.04 2.40 2.66 2ddiA11 GLN 16 HG3 0.10 -0.05 0.08 -0.04 2.39 2.47 2ddiA11 GLN 16 HE21 -0.02 0.02 0.04 -0.04 6.97 6.96 2ddiA11 GLN 16 HE22 -0.13 -0.07 0.05 -0.04 7.69 7.50 2ddiA11 GLY 17 H 0.14 -0.15 0.05 -0.55 8.43 7.92 2ddiA11 GLY 17 HA2 0.08 0.02 0.30 -0.51 4.01 3.90 2ddiA11 GLY 17 HA3 0.06 0.17 0.50 -0.51 4.01 4.23 2ddiA11 PRO 18 HA 0.04 0.13 0.55 -0.51 4.44 4.64 2ddiA11 PRO 18 HB2 -0.01 0.02 0.01 -0.04 2.28 2.25 2ddiA11 PRO 18 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2ddiA11 PRO 18 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 2ddiA11 PRO 18 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2ddiA11 PRO 18 HD2 -0.00 0.13 0.18 -0.04 3.68 3.95 2ddiA11 PRO 18 HD3 0.03 0.10 0.13 -0.04 3.65 3.86 2ddiA11 CYS 19 H -0.08 0.02 -0.01 -0.55 8.50 7.89 2ddiA11 CYS 19 HA -0.16 0.06 0.40 -0.75 4.58 4.12 2ddiA11 CYS 19 HB2 -0.24 0.19 0.12 -0.04 2.97 3.01 2ddiA11 CYS 19 HB3 -0.23 -0.08 0.19 -0.04 2.97 2.81 2ddiA11 ARG 20 H -0.37 0.06 0.18 -0.55 8.46 7.77 2ddiA11 ARG 20 HA -1.51 0.26 0.74 -0.75 4.34 3.08 2ddiA11 ARG 20 HB2 -0.30 -0.05 0.05 -0.04 1.90 1.56 2ddiA11 ARG 20 HB3 -0.34 -0.00 0.14 -0.04 1.80 1.56 2ddiA11 ARG 20 HG2 -0.14 0.00 -0.08 -0.04 1.67 1.41 2ddiA11 ARG 20 HG3 -0.07 -0.05 -0.00 -0.04 1.67 1.51 2ddiA11 ARG 20 HD2 0.08 -0.05 -0.04 -0.04 3.22 3.17 2ddiA11 ARG 20 HD3 0.22 -0.04 -0.02 -0.04 3.22 3.34 2ddiA11 GLY 21 H -0.67 0.05 -0.04 -0.55 8.43 7.22 2ddiA11 GLY 21 HA2 -0.53 0.11 0.71 -0.51 4.01 3.79 2ddiA11 GLY 21 HA3 -0.36 0.00 0.27 -0.51 4.01 3.41 2ddiA11 TRP 22 H -0.06 0.22 0.09 -0.55 7.97 7.68 2ddiA11 TRP 22 HA -0.08 0.32 0.86 -0.75 4.62 4.97 2ddiA11 TRP 22 HB2 -0.03 -0.05 0.02 -0.04 3.23 3.13 2ddiA11 TRP 22 HB3 -0.04 -0.02 -0.09 -0.04 3.23 3.04 2ddiA11 TRP 22 HD1 -0.02 -0.07 -0.05 -0.04 7.22 7.04 2ddiA11 TRP 22 HE1 -0.02 -0.06 -0.02 -0.04 10.20 10.06 2ddiA11 TRP 22 HE3 -0.06 0.04 -0.28 -0.04 7.59 7.26 2ddiA11 TRP 22 HZ2 -0.02 -0.07 -0.01 -0.04 7.44 7.30 2ddiA11 TRP 22 HZ3 -0.02 0.07 -0.16 -0.04 7.13 6.98 2ddiA11 TRP 22 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.07 2ddiA11 GLU 23 H 0.16 0.83 0.25 -0.55 8.60 9.30 2ddiA11 GLU 23 HA 0.07 0.12 0.75 -0.75 4.29 4.48 2ddiA11 GLU 23 HB2 0.03 -0.03 -0.19 -0.04 2.09 1.86 2ddiA11 GLU 23 HB3 0.04 0.02 -0.05 -0.04 1.99 1.96 2ddiA11 GLU 23 HG2 0.21 -0.06 -0.08 -0.04 2.34 2.37 2ddiA11 GLU 23 HG3 0.15 0.06 -0.24 -0.04 2.34 2.27 2ddiA11 PRO 24 HA -0.17 0.19 0.75 -0.51 4.44 4.70 2ddiA11 PRO 24 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 2ddiA11 PRO 24 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.05 2ddiA11 PRO 24 HG2 0.06 0.03 0.16 -0.04 2.03 2.24 2ddiA11 PRO 24 HG3 0.05 0.01 0.10 -0.04 2.03 2.14 2ddiA11 PRO 24 HD2 0.05 0.07 0.26 -0.04 3.68 4.03 2ddiA11 PRO 24 HD3 0.05 0.14 0.12 -0.04 3.65 3.91 2ddiA11 ARG 25 H -0.50 0.55 0.44 -0.55 8.46 8.41 2ddiA11 ARG 25 HA -0.10 0.23 0.72 -0.75 4.34 4.44 2ddiA11 ARG 25 HB2 -1.42 -0.01 -0.02 -0.04 1.90 0.41 2ddiA11 ARG 25 HB3 -0.39 -0.05 0.15 -0.04 1.80 1.47 2ddiA11 ARG 25 HG2 -0.22 0.02 -0.53 -0.04 1.67 0.90 2ddiA11 ARG 25 HG3 -0.68 -0.04 -0.12 -0.04 1.67 0.79 2ddiA11 ARG 25 HD2 -0.38 -0.06 -0.20 -0.04 3.22 2.53 2ddiA11 ARG 25 HD3 -0.29 0.14 0.11 -0.04 3.22 3.14 2ddiA11 TRP 26 H 0.25 0.44 0.29 -0.55 7.97 8.41 2ddiA11 TRP 26 HA 0.19 0.27 0.80 -0.75 4.62 5.12 2ddiA11 TRP 26 HB2 0.17 -0.09 -0.27 -0.04 3.23 3.01 2ddiA11 TRP 26 HB3 0.08 0.01 -0.27 -0.04 3.23 3.01 2ddiA11 TRP 26 HD1 0.03 0.13 -0.64 -0.04 7.22 6.70 2ddiA11 TRP 26 HE1 0.03 0.06 -0.16 -0.04 10.20 10.09 2ddiA11 TRP 26 HE3 0.02 0.04 -0.45 -0.04 7.59 7.16 2ddiA11 TRP 26 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.42 2ddiA11 TRP 26 HZ3 0.05 0.25 -0.12 -0.04 7.13 7.27 2ddiA11 TRP 26 HH2 0.04 0.03 0.00 -0.04 7.19 7.22 2ddiA11 ALA 27 H 0.04 0.72 0.23 -0.55 8.40 8.85 2ddiA11 ALA 27 HA 0.33 0.02 0.56 -0.75 4.34 4.50 2ddiA11 ALA 27 HB3 -0.30 0.09 -0.04 -0.04 1.41 1.12 2ddiA11 TYR 28 H 0.19 0.12 0.08 -0.55 8.29 8.12 2ddiA11 TYR 28 HA -0.07 0.03 0.49 -0.75 4.56 4.25 2ddiA11 TYR 28 HB2 -0.15 -0.06 0.02 -0.04 3.06 2.83 2ddiA11 TYR 28 HB3 -0.02 0.12 0.15 -0.04 2.98 3.19 2ddiA11 TYR 28 HD2 -0.05 0.05 -0.35 -0.04 7.15 6.76 2ddiA11 TYR 28 HE2 -0.02 0.02 -0.43 -0.04 6.85 6.37 2ddiA11 SER 29 H -0.68 0.51 0.10 -0.55 8.46 7.85 2ddiA11 SER 29 HA -0.16 0.28 0.61 -0.75 4.49 4.46 2ddiA11 SER 29 HB2 -0.01 0.16 0.20 -0.04 3.95 4.26 2ddiA11 SER 29 HB3 -0.06 -0.15 0.06 -0.04 3.93 3.74 2ddiA11 PRO 30 HA -0.17 0.13 0.45 -0.51 4.44 4.34 2ddiA11 PRO 30 HB2 0.04 0.04 0.02 -0.04 2.28 2.34 2ddiA11 PRO 30 HB3 0.21 0.04 0.06 -0.04 2.02 2.28 2ddiA11 PRO 30 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.08 2ddiA11 PRO 30 HG3 0.06 0.08 0.11 -0.04 2.03 2.24 2ddiA11 PRO 30 HD2 -0.06 0.16 0.19 -0.04 3.68 3.92 2ddiA11 PRO 30 HD3 0.04 0.33 -0.00 -0.04 3.65 3.98 2ddiA11 LEU 31 H -0.09 0.20 -0.08 -0.55 8.37 7.86 2ddiA11 LEU 31 HA -0.03 0.10 0.39 -0.75 4.35 4.05 2ddiA11 LEU 31 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.59 2ddiA11 LEU 31 HB3 -0.04 0.03 0.02 -0.04 1.64 1.61 2ddiA11 LEU 31 HG -0.03 -0.03 0.03 -0.04 1.64 1.57 2ddiA11 LEU 31 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2ddiA11 LEU 31 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 2ddiA11 LEU 32 H -0.15 0.12 -0.62 -0.55 8.37 7.17 2ddiA11 LEU 32 HA -0.04 0.13 0.72 -0.75 4.35 4.40 2ddiA11 LEU 32 HB2 -0.09 0.09 0.08 -0.04 1.64 1.68 2ddiA11 LEU 32 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.59 2ddiA11 LEU 32 HG -0.05 -0.07 -0.17 -0.04 1.64 1.30 2ddiA11 LEU 32 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2ddiA11 LEU 32 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 2ddiA11 GLN 33 H -0.15 0.16 -0.33 -0.55 8.47 7.61 2ddiA11 GLN 33 HA -0.04 0.02 0.36 -0.75 4.36 3.95 2ddiA11 GLN 33 HB2 0.01 0.03 -0.08 -0.04 2.15 2.06 2ddiA11 GLN 33 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 2ddiA11 GLN 33 HG2 0.14 0.12 0.21 -0.04 2.40 2.83 2ddiA11 GLN 33 HG3 0.08 0.01 0.08 -0.04 2.39 2.52 2ddiA11 GLN 33 HE21 0.03 0.06 -0.02 -0.04 6.97 7.00 2ddiA11 GLN 33 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.61 2ddiA11 GLN 34 H -0.39 0.43 -0.18 -0.55 8.47 7.79 2ddiA11 GLN 34 HA 0.20 0.11 0.43 -0.75 4.36 4.34 2ddiA11 GLN 34 HB2 0.05 0.13 -0.36 -0.04 2.15 1.92 2ddiA11 GLN 34 HB3 0.04 0.01 -0.18 -0.04 2.02 1.85 2ddiA11 GLN 34 HG2 0.10 -0.00 0.11 -0.04 2.40 2.56 2ddiA11 GLN 34 HG3 0.09 -0.02 0.13 -0.04 2.39 2.55 2ddiA11 GLN 34 HE21 0.09 -0.04 0.04 -0.04 6.97 7.02 2ddiA11 GLN 34 HE22 0.06 -0.04 0.02 -0.04 7.69 7.69 2ddiA11 CYS 35 H 0.13 0.12 0.10 -0.55 8.50 8.30 2ddiA11 CYS 35 HA 0.02 0.22 0.88 -0.75 4.58 4.95 2ddiA11 CYS 35 HB2 0.17 -0.06 -0.04 -0.04 2.97 3.00 2ddiA11 CYS 35 HB3 0.32 0.03 -0.24 -0.04 2.97 3.04 2ddiA11 HIS 36 H -0.21 0.69 0.34 -0.55 8.41 8.68 2ddiA11 HIS 36 HA 0.18 0.12 0.85 -0.75 4.63 5.02 2ddiA11 HIS 36 HB2 -0.07 0.03 0.11 -0.04 3.26 3.29 2ddiA11 HIS 36 HB3 0.01 -0.03 -0.08 -0.04 3.20 3.05 2ddiA11 HIS 36 HD2 -0.07 -0.03 -0.03 -0.04 6.97 6.80 2ddiA11 HIS 36 HE1 -0.18 -0.05 -0.06 -0.04 7.75 7.41 2ddiA11 PRO 37 HA -1.43 0.22 0.80 -0.51 4.44 3.52 2ddiA11 PRO 37 HB2 -0.55 0.02 0.05 -0.04 2.28 1.76 2ddiA11 PRO 37 HB3 -1.62 -0.01 0.11 -0.04 2.02 0.45 2ddiA11 PRO 37 HG2 -0.30 0.03 0.04 -0.04 2.03 1.76 2ddiA11 PRO 37 HG3 -0.55 -0.01 0.07 -0.04 2.03 1.50 2ddiA11 PRO 37 HD2 -0.16 0.10 0.21 -0.04 3.68 3.80 2ddiA11 PRO 37 HD3 -0.32 0.11 0.22 -0.04 3.65 3.62 2ddiA11 PHE 38 H -0.37 0.57 0.36 -0.55 8.34 8.35 2ddiA11 PHE 38 HA -0.12 0.06 0.33 -0.75 4.62 4.14 2ddiA11 PHE 38 HB2 -0.00 -0.03 0.07 -0.04 3.15 3.14 2ddiA11 PHE 38 HB3 0.05 0.14 -0.16 -0.04 3.06 3.06 2ddiA11 PHE 38 HD2 -0.04 0.06 -0.46 -0.04 7.28 6.79 2ddiA11 PHE 38 HE2 0.06 0.15 -0.29 -0.04 7.38 7.26 2ddiA11 PHE 38 HZ -0.13 0.04 -0.06 -0.04 7.32 7.13 2ddiA11 VAL 39 H 0.12 0.21 0.10 -0.55 8.24 8.12 2ddiA11 VAL 39 HA -0.10 0.11 0.80 -0.75 4.13 4.18 2ddiA11 VAL 39 HB -0.22 -0.02 0.15 -0.04 2.12 2.00 2ddiA11 VAL 39 HG13 -0.48 0.01 -0.14 -0.04 0.97 0.32 2ddiA11 VAL 39 HG23 -0.25 -0.01 -0.07 -0.04 0.95 0.57 2ddiA11 TYR 40 H -0.01 0.57 0.29 -0.55 8.29 8.60 2ddiA11 TYR 40 HA 0.15 0.21 0.93 -0.75 4.56 5.10 2ddiA11 TYR 40 HB2 -0.52 0.01 -0.04 -0.04 3.06 2.47 2ddiA11 TYR 40 HB3 -0.36 0.18 0.11 -0.04 2.98 2.87 2ddiA11 TYR 40 HD2 0.03 0.07 -0.07 -0.04 7.15 7.15 2ddiA11 TYR 40 HE2 0.02 -0.02 -0.17 -0.04 6.85 6.64 2ddiA11 GLY 41 H -0.12 0.58 0.17 -0.55 8.43 8.52 2ddiA11 GLY 41 HA2 -0.03 0.38 0.49 -0.51 4.01 4.35 2ddiA11 GLY 41 HA3 -0.14 0.02 0.30 -0.51 4.01 3.68 2ddiA11 GLY 42 H -1.63 0.15 -0.43 -0.55 8.43 5.97 2ddiA11 GLY 42 HA2 -0.37 0.01 0.25 -0.51 4.01 3.39 2ddiA11 GLY 42 HA3 -0.24 0.04 0.39 -0.51 4.01 3.69 2ddiA11 CYS 43 H -0.28 0.43 -0.69 -0.55 8.50 7.41 2ddiA11 CYS 43 HA -0.05 0.11 0.52 -0.75 4.58 4.40 2ddiA11 CYS 43 HB2 -0.05 -0.07 0.16 -0.04 2.97 2.97 2ddiA11 CYS 43 HB3 -0.11 0.04 0.10 -0.04 2.97 2.96 2ddiA11 GLU 44 H 0.00 0.04 0.09 -0.55 8.60 8.18 2ddiA11 GLU 44 HA 0.09 0.04 0.30 -0.75 4.29 3.96 2ddiA11 GLU 44 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 2ddiA11 GLU 44 HB3 0.05 0.04 -0.01 -0.04 1.99 2.03 2ddiA11 GLU 44 HG2 0.02 0.02 0.04 -0.04 2.34 2.39 2ddiA11 GLU 44 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2ddiA11 GLY 45 H 0.16 0.36 0.21 -0.55 8.43 8.61 2ddiA11 GLY 45 HA2 0.18 -0.06 0.39 -0.51 4.01 4.01 2ddiA11 GLY 45 HA3 0.40 0.19 0.18 -0.51 4.01 4.28 2ddiA11 ASN 46 H 0.11 0.15 0.17 -0.55 8.53 8.41 2ddiA11 ASN 46 HA 0.03 0.17 0.63 -0.75 4.76 4.83 2ddiA11 ASN 46 HB2 -0.01 0.14 0.13 -0.04 2.88 3.09 2ddiA11 ASN 46 HB3 0.00 -0.10 0.19 -0.04 2.79 2.84 2ddiA11 ASN 46 HD21 -0.02 0.48 0.06 -0.04 7.03 7.50 2ddiA11 ASN 46 HD22 -0.00 -0.06 -0.04 -0.04 7.74 7.59 2ddiA11 GLY 47 H -0.00 0.14 0.16 -0.55 8.43 8.19 2ddiA11 GLY 47 HA2 -0.04 0.13 0.28 -0.51 4.01 3.87 2ddiA11 GLY 47 HA3 -0.02 -0.00 0.34 -0.51 4.01 3.81 2ddiA11 ASN 48 H -0.01 0.07 -0.38 -0.55 8.53 7.66 2ddiA11 ASN 48 HA 0.08 -0.02 0.49 -0.75 4.76 4.56 2ddiA11 ASN 48 HB2 0.04 0.20 0.05 -0.04 2.88 3.13 2ddiA11 ASN 48 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 2ddiA11 ASN 48 HD21 0.04 0.71 0.02 -0.04 7.03 7.76 2ddiA11 ASN 48 HD22 0.11 0.22 0.14 -0.04 7.74 8.17 2ddiA11 ASN 49 H -0.25 0.52 -0.02 -0.55 8.53 8.24 2ddiA11 ASN 49 HA 0.14 0.16 0.79 -0.75 4.76 5.10 2ddiA11 ASN 49 HB2 -0.14 0.17 -0.28 -0.04 2.88 2.59 2ddiA11 ASN 49 HB3 -0.20 -0.03 0.05 -0.04 2.79 2.56 2ddiA11 ASN 49 HD21 -0.70 0.07 -0.12 -0.04 7.03 6.24 2ddiA11 ASN 49 HD22 -2.02 -0.04 -0.11 -0.04 7.74 5.53 2ddiA11 PHE 50 H 0.32 0.65 0.29 -0.55 8.34 9.05 2ddiA11 PHE 50 HA 0.14 0.14 0.88 -0.75 4.62 5.03 2ddiA11 PHE 50 HB2 0.26 0.06 -0.07 -0.04 3.15 3.36 2ddiA11 PHE 50 HB3 0.13 -0.09 -0.03 -0.04 3.06 3.02 2ddiA11 PHE 50 HD2 0.10 0.06 -0.20 -0.04 7.28 7.20 2ddiA11 PHE 50 HE2 0.04 -0.02 -0.05 -0.04 7.38 7.31 2ddiA11 PHE 50 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 2ddiA11 HIS 51 H 0.37 0.14 0.16 -0.55 8.41 8.53 2ddiA11 HIS 51 HA 0.17 0.25 0.58 -0.75 4.63 4.87 2ddiA11 HIS 51 HB2 0.07 -0.05 0.09 -0.04 3.26 3.34 2ddiA11 HIS 51 HB3 0.08 0.02 0.11 -0.04 3.20 3.35 2ddiA11 HIS 51 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2ddiA11 HIS 51 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2ddiA11 SER 52 H 0.20 0.13 -0.14 -0.55 8.46 8.10 2ddiA11 SER 52 HA -0.33 0.22 0.53 -0.75 4.49 4.15 2ddiA11 SER 52 HB2 -0.21 -0.15 0.02 -0.04 3.95 3.58 2ddiA11 SER 52 HB3 -0.04 0.23 -0.00 -0.04 3.93 4.08 2ddiA11 ARG 53 H -1.15 0.23 0.07 -0.55 8.46 7.05 2ddiA11 ARG 53 HA -1.34 0.15 0.33 -0.75 4.34 2.72 2ddiA11 ARG 53 HB2 -2.17 0.10 0.07 -0.04 1.90 -0.14 2ddiA11 ARG 53 HB3 -0.70 -0.07 0.15 -0.04 1.80 1.15 2ddiA11 ARG 53 HG2 -0.36 0.05 -0.01 -0.04 1.67 1.31 2ddiA11 ARG 53 HG3 -0.33 -0.03 -0.22 -0.04 1.67 1.05 2ddiA11 ARG 53 HD2 -0.31 -0.10 -0.01 -0.04 3.22 2.76 2ddiA11 ARG 53 HD3 -0.21 0.09 -0.03 -0.04 3.22 3.04 2ddiA11 GLU 54 H -0.32 0.14 -0.04 -0.55 8.60 7.84 2ddiA11 GLU 54 HA -0.11 0.14 0.22 -0.75 4.29 3.80 2ddiA11 GLU 54 HB2 -0.11 0.03 0.10 -0.04 2.09 2.07 2ddiA11 GLU 54 HB3 -0.08 -0.01 0.04 -0.04 1.99 1.91 2ddiA11 GLU 54 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.30 2ddiA11 GLU 54 HG3 0.01 0.02 -0.11 -0.04 2.34 2.22 2ddiA11 SER 55 H -0.11 0.06 -0.22 -0.55 8.46 7.64 2ddiA11 SER 55 HA -0.01 0.09 0.30 -0.75 4.49 4.11 2ddiA11 SER 55 HB2 0.15 0.05 -0.04 -0.04 3.95 4.08 2ddiA11 SER 55 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 2ddiA11 CYS 56 H -0.20 0.27 -0.66 -0.55 8.50 7.36 2ddiA11 CYS 56 HA -1.03 0.04 0.51 -0.75 4.58 3.35 2ddiA11 CYS 56 HB2 -0.12 0.10 0.00 -0.04 2.97 2.91 2ddiA11 CYS 56 HB3 -0.16 0.13 0.07 -0.04 2.97 2.97 2ddiA11 GLU 57 H -0.22 0.51 0.04 -0.55 8.60 8.38 2ddiA11 GLU 57 HA -0.21 0.25 0.45 -0.75 4.29 4.02 2ddiA11 GLU 57 HB2 -0.13 0.00 0.08 -0.04 2.09 2.01 2ddiA11 GLU 57 HB3 -0.43 -0.04 -0.02 -0.04 1.99 1.45 2ddiA11 GLU 57 HG2 -0.01 -0.04 0.11 -0.04 2.34 2.37 2ddiA11 GLU 57 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 2ddiA11 ASP 58 H -0.22 0.54 -0.29 -0.55 8.40 7.89 2ddiA11 ASP 58 HA -0.42 0.04 0.57 -0.75 4.63 4.07 2ddiA11 ASP 58 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.65 2ddiA11 ASP 58 HB3 0.00 0.00 -0.04 -0.04 2.70 2.63 2ddiA11 ALA 59 H -0.20 0.30 -0.35 -0.55 8.40 7.61 2ddiA11 ALA 59 HA -0.00 -0.00 0.53 -0.75 4.34 4.11 2ddiA11 ALA 59 HB3 -0.08 -0.02 0.15 -0.04 1.41 1.42 2ddiA11 CYS 60 H -0.38 0.67 -0.03 -0.55 8.50 8.21 2ddiA11 CYS 60 HA -0.35 0.15 0.79 -0.75 4.58 4.42 2ddiA11 CYS 60 HB2 -0.83 -0.07 0.06 -0.04 2.97 2.09 2ddiA11 CYS 60 HB3 -1.83 0.06 -0.06 -0.04 2.97 1.10 2ddiA11 PRO 61 HA -0.20 0.12 0.64 -0.51 4.44 4.49 2ddiA11 PRO 61 HB2 -0.01 -0.03 -0.07 -0.04 2.28 2.13 2ddiA11 PRO 61 HB3 -0.37 0.15 0.09 -0.04 2.02 1.85 2ddiA11 PRO 61 HG2 -0.01 0.18 -0.08 -0.04 2.03 2.08 2ddiA11 PRO 61 HG3 -0.00 -0.17 0.03 -0.04 2.03 1.85 2ddiA11 PRO 61 HD2 -0.14 0.02 0.14 -0.04 3.68 3.66 2ddiA11 PRO 61 HD3 -0.12 0.29 -0.18 -0.04 3.65 3.60 2ddiA11 VAL 62 H 0.06 0.03 0.07 -0.55 8.24 7.85 2ddiA11 VAL 62 HA 0.11 0.22 0.57 -0.75 4.13 4.28 2ddiA11 VAL 62 HB 0.11 0.04 0.19 -0.04 2.12 2.42 2ddiA11 VAL 62 HG13 0.07 -0.01 0.13 -0.04 0.97 1.11 2ddiA11 VAL 62 HG23 0.10 0.03 0.12 -0.04 0.95 1.16 2ddiA11 VAL 63 H 0.09 0.12 0.10 -0.55 8.24 7.99 2ddiA11 VAL 63 HA 0.11 0.01 0.61 -0.75 4.13 4.11 2ddiA11 VAL 63 HB 0.12 0.03 0.03 -0.04 2.12 2.25 2ddiA11 VAL 63 HG13 0.21 -0.00 -0.00 -0.04 0.97 1.13 2ddiA11 VAL 63 HG23 0.08 0.00 0.08 -0.04 0.95 1.07 2ddiA11 ASP 64 H 0.14 0.07 0.17 -0.55 8.40 8.23 2ddiA11 ASP 64 HA 0.09 0.07 0.24 -0.75 4.63 4.28 2ddiA11 ASP 64 HB2 0.17 0.09 0.10 -0.04 2.71 3.03 2ddiA11 ASP 64 HB3 0.20 -0.12 -0.02 -0.04 2.70 2.72 2ddiA11 HIS 65 H 0.04 0.17 0.08 -0.55 8.41 8.16 2ddiA11 HIS 65 HA 0.01 0.09 0.42 -0.75 4.63 4.38 2ddiA11 HIS 65 HB2 -0.60 0.04 0.09 -0.04 3.26 2.75 2ddiA11 HIS 65 HB3 -0.31 -0.02 -0.04 -0.04 3.20 2.79 2ddiA11 HIS 65 HD2 -0.13 -0.04 -0.10 -0.04 6.97 6.65 2ddiA11 HIS 65 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 2ddiA11 HIS 66 H -0.25 -0.01 -0.37 -0.55 8.41 7.23 2ddiA11 HIS 66 HA -0.13 0.14 0.42 -0.75 4.63 4.31 2ddiA11 HIS 66 HB2 -0.31 -0.13 0.14 -0.04 3.26 2.92 2ddiA11 HIS 66 HB3 -0.21 0.03 0.05 -0.04 3.20 3.04 2ddiA11 HIS 66 HD2 -0.04 -0.02 -0.05 -0.04 6.97 6.82 2ddiA11 HIS 66 HE1 -0.09 0.35 0.09 -0.04 7.75 8.05 2ddiA11 HIS 67 H -0.07 0.10 -0.04 -0.55 8.41 7.86 2ddiA11 HIS 67 HA -0.16 0.15 0.68 -0.75 4.63 4.54 2ddiA11 HIS 67 HB2 -0.01 0.05 0.04 -0.04 3.26 3.31 2ddiA11 HIS 67 HB3 -0.02 -0.00 0.06 -0.04 3.20 3.20 2ddiA11 HIS 67 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 2ddiA11 HIS 67 HE1 0.03 0.01 0.03 -0.04 7.75 7.77 2ddiA11 HIS 68 H -0.77 0.49 -0.13 -0.55 8.41 7.45 2ddiA11 HIS 68 HA 0.11 0.22 0.20 -0.75 4.63 4.40 2ddiA11 HIS 68 HB2 0.04 -0.09 0.09 -0.04 3.26 3.26 2ddiA11 HIS 68 HB3 0.03 0.02 -0.02 -0.04 3.20 3.19 2ddiA11 HIS 68 HD2 0.01 0.14 -0.02 -0.04 6.97 7.05 2ddiA11 HIS 68 HE1 0.00 -0.11 0.10 -0.04 7.75 7.70 2ddiA11 HIS 69 H 0.23 0.00 0.15 -0.55 8.41 8.25 2ddiA11 HIS 69 HA 0.06 0.09 0.57 -0.75 4.63 4.59 2ddiA11 HIS 69 HB2 0.06 0.04 0.16 -0.04 3.26 3.48 2ddiA11 HIS 69 HB3 0.08 -0.13 0.14 -0.04 3.20 3.25 2ddiA11 HIS 69 HD2 0.07 -0.04 -0.26 -0.04 6.97 6.70 2ddiA11 HIS 69 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 2ddiA11 HIS 70 H -0.80 0.43 0.08 -0.55 8.41 7.56 2ddiA11 HIS 70 HA -0.17 0.17 0.44 -0.75 4.63 4.31 2ddiA11 HIS 70 HB2 -0.09 0.10 -0.08 -0.04 3.26 3.15 2ddiA11 HIS 70 HB3 -0.17 -0.01 0.05 -0.04 3.20 3.03 2ddiA11 HIS 70 HD2 -0.04 0.01 -0.00 -0.04 6.97 6.89 2ddiA11 HIS 70 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69