============================================================================= 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 -11.641 -10.326 -3.716 -99.200 -91.000 TRP 22 1.040 5.600 17.334 -5.644 -99.200 -91.000 TRP6 22 1.020 3.249 16.913 -5.932 -99.200 -91.000 TRP 26 1.040 7.206 3.726 -0.758 -99.200 -91.000 TRP6 26 1.020 8.259 2.202 -2.265 -99.200 -91.000 TYR 28 0.840 -0.397 -5.182 -3.681 -99.200 -91.000 HIS 36 0.900 3.048 2.165 -7.726 -99.200 -91.000 PHE 38 1.000 1.102 7.701 -3.652 -99.200 -91.000 TYR 40 0.840 -0.018 12.022 1.021 -99.200 -91.000 PHE 50 1.000 -0.127 1.044 2.595 -99.200 -91.000 HIS 51 0.900 4.137 8.070 6.386 -99.200 -91.000 HIS 65 0.900 5.125 -10.046 3.998 -99.200 -91.000 HIS 66 0.900 0.552 -9.459 7.580 -99.200 -91.000 HIS 67 0.900 -4.307 -14.464 5.215 -99.200 -91.000 HIS 68 0.900 -4.937 -8.068 4.481 -99.200 -91.000 HIS 69 0.900 -10.176 -12.378 10.224 -99.200 -91.000 HIS 70 0.900 -6.619 -12.449 17.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA12 GLU 1 HA -0.03 -0.07 0.24 -0.75 4.29 3.67 2ddiA12 GLU 1 HB2 0.07 0.21 -0.09 -0.04 2.09 2.24 2ddiA12 GLU 1 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 2ddiA12 GLU 1 HG2 -0.13 -0.09 -0.19 -0.04 2.34 1.89 2ddiA12 GLU 1 HG3 -0.12 -0.00 0.00 -0.04 2.34 2.18 2ddiA12 ALA 2 H -0.14 0.42 0.09 -0.55 8.40 8.23 2ddiA12 ALA 2 HA -0.64 0.01 0.37 -0.75 4.34 3.32 2ddiA12 ALA 2 HB3 -0.52 -0.01 0.21 -0.04 1.41 1.04 2ddiA12 GLU 3 H -0.14 0.05 0.26 -0.55 8.60 8.22 2ddiA12 GLU 3 HA -0.05 0.08 0.54 -0.75 4.29 4.11 2ddiA12 GLU 3 HB2 -0.06 -0.00 0.07 -0.04 2.09 2.05 2ddiA12 GLU 3 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 2ddiA12 GLU 3 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 2ddiA12 GLU 3 HG3 -0.03 0.06 0.10 -0.04 2.34 2.43 2ddiA12 ALA 4 H -0.09 0.29 -0.12 -0.55 8.40 7.93 2ddiA12 ALA 4 HA -0.01 0.21 0.70 -0.75 4.34 4.49 2ddiA12 ALA 4 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.25 2ddiA12 GLU 5 H 0.03 0.12 0.07 -0.55 8.60 8.28 2ddiA12 GLU 5 HA 0.02 0.20 0.61 -0.75 4.29 4.36 2ddiA12 GLU 5 HB2 0.06 -0.06 0.12 -0.04 2.09 2.16 2ddiA12 GLU 5 HB3 0.05 0.06 0.07 -0.04 1.99 2.14 2ddiA12 GLU 5 HG2 0.07 -0.05 0.03 -0.04 2.34 2.35 2ddiA12 GLU 5 HG3 0.04 -0.02 0.04 -0.04 2.34 2.37 2ddiA12 PHE 6 H 0.09 0.00 -0.37 -0.55 8.34 7.51 2ddiA12 PHE 6 HA -0.05 0.21 0.48 -0.75 4.62 4.50 2ddiA12 PHE 6 HB2 -0.02 0.11 -0.18 -0.04 3.15 3.02 2ddiA12 PHE 6 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.02 2ddiA12 PHE 6 HD2 -0.01 0.05 -0.00 -0.04 7.28 7.28 2ddiA12 PHE 6 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 2ddiA12 PHE 6 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 2ddiA12 THR 7 H -0.28 0.37 -0.25 -0.55 8.28 7.57 2ddiA12 THR 7 HA -0.32 0.04 0.25 -0.75 4.39 3.61 2ddiA12 THR 7 HB -0.07 -0.10 -0.04 -0.04 4.32 4.07 2ddiA12 THR 7 HG23 -0.08 -0.02 -0.17 -0.04 1.22 0.91 2ddiA12 ASP 8 H -0.20 0.37 0.14 -0.55 8.40 8.16 2ddiA12 ASP 8 HA -0.14 0.05 0.76 -0.75 4.63 4.55 2ddiA12 ASP 8 HB2 -0.25 0.18 -0.04 -0.04 2.71 2.55 2ddiA12 ASP 8 HB3 -0.14 0.00 0.08 -0.04 2.70 2.61 2ddiA12 ALA 9 H -0.03 0.22 0.13 -0.55 8.40 8.17 2ddiA12 ALA 9 HA -0.01 0.09 0.47 -0.75 4.34 4.13 2ddiA12 ALA 9 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2ddiA12 CYS 10 H 0.02 -0.01 -0.57 -0.55 8.50 7.40 2ddiA12 CYS 10 HA 0.16 0.09 0.26 -0.75 4.58 4.34 2ddiA12 CYS 10 HB2 0.08 0.00 0.06 -0.04 2.97 3.07 2ddiA12 CYS 10 HB3 0.05 -0.03 -0.00 -0.04 2.97 2.94 2ddiA12 VAL 11 H 0.01 0.33 -0.40 -0.55 8.24 7.63 2ddiA12 VAL 11 HA 0.09 0.08 0.64 -0.75 4.13 4.19 2ddiA12 VAL 11 HB -0.05 0.04 0.10 -0.04 2.12 2.18 2ddiA12 VAL 11 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 2ddiA12 VAL 11 HG23 -0.06 -0.03 0.00 -0.04 0.95 0.82 2ddiA12 LEU 12 H 0.02 0.31 -0.16 -0.55 8.37 7.99 2ddiA12 LEU 12 HA -0.00 0.04 0.59 -0.75 4.35 4.22 2ddiA12 LEU 12 HB2 -0.01 -0.08 0.13 -0.04 1.64 1.64 2ddiA12 LEU 12 HB3 -0.01 -0.00 0.28 -0.04 1.64 1.87 2ddiA12 LEU 12 HG -0.02 0.17 -0.09 -0.04 1.64 1.66 2ddiA12 LEU 12 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 2ddiA12 LEU 12 HD23 -0.01 -0.07 0.07 -0.04 0.89 0.84 2ddiA12 PRO 13 HA -0.05 0.08 0.45 -0.51 4.44 4.41 2ddiA12 PRO 13 HB2 -0.04 0.02 0.00 -0.04 2.28 2.22 2ddiA12 PRO 13 HB3 -0.05 0.01 0.14 -0.04 2.02 2.08 2ddiA12 PRO 13 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.06 2ddiA12 PRO 13 HG3 -0.01 0.05 0.13 -0.04 2.03 2.15 2ddiA12 PRO 13 HD2 -0.01 0.01 0.25 -0.04 3.68 3.89 2ddiA12 PRO 13 HD3 -0.00 0.25 0.31 -0.04 3.65 4.17 2ddiA12 ALA 14 H -0.19 0.07 0.17 -0.55 8.40 7.91 2ddiA12 ALA 14 HA -0.22 0.13 0.61 -0.75 4.34 4.11 2ddiA12 ALA 14 HB3 -0.99 0.01 0.04 -0.04 1.41 0.43 2ddiA12 VAL 15 H -0.02 0.31 0.24 -0.55 8.24 8.23 2ddiA12 VAL 15 HA 0.05 0.15 0.72 -0.75 4.13 4.30 2ddiA12 VAL 15 HB 0.07 -0.17 0.07 -0.04 2.12 2.05 2ddiA12 VAL 15 HG13 0.09 0.05 -0.05 -0.04 0.97 1.01 2ddiA12 VAL 15 HG23 0.01 0.04 -0.22 -0.04 0.95 0.74 2ddiA12 GLN 16 H 0.17 0.09 0.19 -0.55 8.47 8.37 2ddiA12 GLN 16 HA 0.47 0.07 0.83 -0.75 4.36 4.99 2ddiA12 GLN 16 HB2 0.23 0.16 0.05 -0.04 2.15 2.54 2ddiA12 GLN 16 HB3 0.38 -0.02 0.12 -0.04 2.02 2.46 2ddiA12 GLN 16 HG2 0.27 0.15 0.06 -0.04 2.40 2.85 2ddiA12 GLN 16 HG3 0.16 -0.10 0.06 -0.04 2.39 2.47 2ddiA12 GLN 16 HE21 -0.16 0.47 0.06 -0.04 6.97 7.30 2ddiA12 GLN 16 HE22 -0.61 -0.07 -0.05 -0.04 7.69 6.91 2ddiA12 GLY 17 H 0.12 -0.15 0.08 -0.55 8.43 7.93 2ddiA12 GLY 17 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 2ddiA12 GLY 17 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 2ddiA12 PRO 18 HA 0.01 0.10 0.35 -0.51 4.44 4.38 2ddiA12 PRO 18 HB2 -0.03 0.03 0.02 -0.04 2.28 2.27 2ddiA12 PRO 18 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2ddiA12 PRO 18 HG2 -0.03 0.01 0.11 -0.04 2.03 2.07 2ddiA12 PRO 18 HG3 -0.01 0.04 0.10 -0.04 2.03 2.11 2ddiA12 PRO 18 HD2 -0.02 0.03 0.23 -0.04 3.68 3.87 2ddiA12 PRO 18 HD3 0.01 0.12 0.18 -0.04 3.65 3.91 2ddiA12 CYS 19 H -0.08 -0.01 -0.21 -0.55 8.50 7.65 2ddiA12 CYS 19 HA -0.14 0.02 0.38 -0.75 4.58 4.08 2ddiA12 CYS 19 HB2 -0.20 0.13 0.05 -0.04 2.97 2.91 2ddiA12 CYS 19 HB3 -0.19 -0.09 0.17 -0.04 2.97 2.82 2ddiA12 ARG 20 H -0.32 0.03 0.18 -0.55 8.46 7.80 2ddiA12 ARG 20 HA -1.28 0.26 0.74 -0.75 4.34 3.30 2ddiA12 ARG 20 HB2 -0.34 -0.06 0.07 -0.04 1.90 1.53 2ddiA12 ARG 20 HB3 -0.61 -0.02 0.12 -0.04 1.80 1.25 2ddiA12 ARG 20 HG2 -0.10 -0.05 -0.00 -0.04 1.67 1.48 2ddiA12 ARG 20 HG3 -0.08 0.02 0.01 -0.04 1.67 1.58 2ddiA12 ARG 20 HD2 -0.11 -0.03 -0.08 -0.04 3.22 2.96 2ddiA12 ARG 20 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.06 2ddiA12 GLY 21 H -0.47 -0.03 -0.02 -0.55 8.43 7.36 2ddiA12 GLY 21 HA2 -0.45 0.08 0.63 -0.51 4.01 3.77 2ddiA12 GLY 21 HA3 -0.26 0.01 0.27 -0.51 4.01 3.51 2ddiA12 TRP 22 H 0.02 0.12 0.06 -0.55 7.97 7.63 2ddiA12 TRP 22 HA -0.03 0.38 0.89 -0.75 4.62 5.11 2ddiA12 TRP 22 HB2 -0.01 -0.06 0.10 -0.04 3.23 3.21 2ddiA12 TRP 22 HB3 -0.02 -0.02 -0.09 -0.04 3.23 3.06 2ddiA12 TRP 22 HD1 -0.01 -0.07 -0.03 -0.04 7.22 7.07 2ddiA12 TRP 22 HE1 -0.01 -0.07 -0.03 -0.04 10.20 10.06 2ddiA12 TRP 22 HE3 -0.03 0.14 -0.34 -0.04 7.59 7.32 2ddiA12 TRP 22 HZ2 -0.00 -0.07 -0.02 -0.04 7.44 7.31 2ddiA12 TRP 22 HZ3 -0.01 0.02 -0.18 -0.04 7.13 6.92 2ddiA12 TRP 22 HH2 0.00 -0.02 -0.04 -0.04 7.19 7.10 2ddiA12 GLU 23 H 0.26 0.84 0.31 -0.55 8.60 9.46 2ddiA12 GLU 23 HA 0.13 0.15 0.80 -0.75 4.29 4.62 2ddiA12 GLU 23 HB2 0.16 -0.04 -0.03 -0.04 2.09 2.13 2ddiA12 GLU 23 HB3 0.31 -0.03 0.00 -0.04 1.99 2.23 2ddiA12 GLU 23 HG2 0.14 0.10 -0.40 -0.04 2.34 2.14 2ddiA12 GLU 23 HG3 0.16 0.01 0.02 -0.04 2.34 2.49 2ddiA12 PRO 24 HA -0.17 0.21 0.81 -0.51 4.44 4.79 2ddiA12 PRO 24 HB2 -0.01 0.01 0.08 -0.04 2.28 2.33 2ddiA12 PRO 24 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.05 2ddiA12 PRO 24 HG2 0.12 0.03 0.20 -0.04 2.03 2.33 2ddiA12 PRO 24 HG3 0.07 0.01 0.12 -0.04 2.03 2.18 2ddiA12 PRO 24 HD2 0.10 0.06 0.26 -0.04 3.68 4.06 2ddiA12 PRO 24 HD3 0.08 0.18 0.15 -0.04 3.65 4.01 2ddiA12 ARG 25 H -0.53 0.52 0.35 -0.55 8.46 8.25 2ddiA12 ARG 25 HA -0.01 0.23 0.85 -0.75 4.34 4.65 2ddiA12 ARG 25 HB2 -1.35 -0.03 -0.04 -0.04 1.90 0.44 2ddiA12 ARG 25 HB3 -0.40 -0.04 0.14 -0.04 1.80 1.46 2ddiA12 ARG 25 HG2 -0.24 -0.02 -0.31 -0.04 1.67 1.06 2ddiA12 ARG 25 HG3 -1.14 -0.03 -0.09 -0.04 1.67 0.37 2ddiA12 ARG 25 HD2 -0.51 -0.02 -0.27 -0.04 3.22 2.38 2ddiA12 ARG 25 HD3 -0.19 0.08 -0.04 -0.04 3.22 3.03 2ddiA12 TRP 26 H 0.25 0.49 0.28 -0.55 7.97 8.44 2ddiA12 TRP 26 HA 0.21 0.26 0.81 -0.75 4.62 5.15 2ddiA12 TRP 26 HB2 0.19 -0.14 -0.26 -0.04 3.23 2.98 2ddiA12 TRP 26 HB3 0.15 0.01 -0.24 -0.04 3.23 3.11 2ddiA12 TRP 26 HD1 0.04 0.13 -0.77 -0.04 7.22 6.58 2ddiA12 TRP 26 HE1 0.04 0.09 -0.18 -0.04 10.20 10.11 2ddiA12 TRP 26 HE3 0.06 0.03 -0.42 -0.04 7.59 7.22 2ddiA12 TRP 26 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 2ddiA12 TRP 26 HZ3 0.06 0.22 -0.19 -0.04 7.13 7.19 2ddiA12 TRP 26 HH2 0.05 0.03 -0.01 -0.04 7.19 7.21 2ddiA12 ALA 27 H 0.10 0.75 0.25 -0.55 8.40 8.95 2ddiA12 ALA 27 HA 0.38 -0.00 0.47 -0.75 4.34 4.43 2ddiA12 ALA 27 HB3 -0.21 0.08 -0.03 -0.04 1.41 1.21 2ddiA12 TYR 28 H 0.28 0.10 0.11 -0.55 8.29 8.23 2ddiA12 TYR 28 HA -0.00 0.07 0.48 -0.75 4.56 4.35 2ddiA12 TYR 28 HB2 0.01 -0.05 0.04 -0.04 3.06 3.02 2ddiA12 TYR 28 HB3 0.04 0.12 0.12 -0.04 2.98 3.22 2ddiA12 TYR 28 HD2 0.00 0.04 -0.31 -0.04 7.15 6.85 2ddiA12 TYR 28 HE2 0.01 0.03 -0.32 -0.04 6.85 6.53 2ddiA12 SER 29 H -0.61 0.65 0.21 -0.55 8.46 8.16 2ddiA12 SER 29 HA -0.07 0.25 0.68 -0.75 4.49 4.60 2ddiA12 SER 29 HB2 -0.00 0.15 0.17 -0.04 3.95 4.23 2ddiA12 SER 29 HB3 -0.01 -0.12 0.03 -0.04 3.93 3.79 2ddiA12 PRO 30 HA -0.06 0.14 0.50 -0.51 4.44 4.51 2ddiA12 PRO 30 HB2 0.09 0.04 0.02 -0.04 2.28 2.39 2ddiA12 PRO 30 HB3 0.24 0.05 0.06 -0.04 2.02 2.32 2ddiA12 PRO 30 HG2 0.04 -0.01 0.13 -0.04 2.03 2.14 2ddiA12 PRO 30 HG3 0.09 0.05 0.11 -0.04 2.03 2.24 2ddiA12 PRO 30 HD2 0.01 0.14 0.21 -0.04 3.68 4.00 2ddiA12 PRO 30 HD3 0.16 0.37 0.01 -0.04 3.65 4.14 2ddiA12 LEU 31 H -0.03 0.19 -0.08 -0.55 8.37 7.90 2ddiA12 LEU 31 HA -0.00 0.10 0.41 -0.75 4.35 4.10 2ddiA12 LEU 31 HB2 -0.02 -0.00 0.04 -0.04 1.64 1.62 2ddiA12 LEU 31 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 2ddiA12 LEU 31 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 2ddiA12 LEU 31 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2ddiA12 LEU 31 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 2ddiA12 LEU 32 H -0.12 0.14 -0.70 -0.55 8.37 7.14 2ddiA12 LEU 32 HA -0.03 0.14 0.70 -0.75 4.35 4.41 2ddiA12 LEU 32 HB2 -0.07 0.07 0.05 -0.04 1.64 1.64 2ddiA12 LEU 32 HB3 -0.03 0.00 0.00 -0.04 1.64 1.58 2ddiA12 LEU 32 HG -0.03 -0.06 -0.25 -0.04 1.64 1.26 2ddiA12 LEU 32 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2ddiA12 LEU 32 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2ddiA12 GLN 33 H -0.14 0.11 -0.22 -0.55 8.47 7.67 2ddiA12 GLN 33 HA -0.07 -0.01 0.38 -0.75 4.36 3.91 2ddiA12 GLN 33 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 2ddiA12 GLN 33 HB3 0.02 0.03 0.06 -0.04 2.02 2.10 2ddiA12 GLN 33 HG2 0.17 0.10 0.14 -0.04 2.40 2.77 2ddiA12 GLN 33 HG3 0.09 -0.04 0.07 -0.04 2.39 2.47 2ddiA12 GLN 33 HE21 0.09 0.10 0.27 -0.04 6.97 7.39 2ddiA12 GLN 33 HE22 0.07 -0.13 0.09 -0.04 7.69 7.68 2ddiA12 GLN 34 H -0.53 0.42 -0.10 -0.55 8.47 7.72 2ddiA12 GLN 34 HA 0.12 0.12 0.51 -0.75 4.36 4.37 2ddiA12 GLN 34 HB2 0.01 0.21 -0.48 -0.04 2.15 1.85 2ddiA12 GLN 34 HB3 0.01 -0.04 -0.24 -0.04 2.02 1.72 2ddiA12 GLN 34 HG2 0.11 0.00 0.08 -0.04 2.40 2.55 2ddiA12 GLN 34 HG3 0.08 -0.01 0.09 -0.04 2.39 2.52 2ddiA12 GLN 34 HE21 0.04 0.13 -0.04 -0.04 6.97 7.06 2ddiA12 GLN 34 HE22 0.04 -0.07 -0.01 -0.04 7.69 7.60 2ddiA12 CYS 35 H 0.15 0.14 0.10 -0.55 8.50 8.35 2ddiA12 CYS 35 HA 0.07 0.20 0.83 -0.75 4.58 4.93 2ddiA12 CYS 35 HB2 0.23 -0.03 -0.02 -0.04 2.97 3.11 2ddiA12 CYS 35 HB3 0.46 -0.01 -0.20 -0.04 2.97 3.18 2ddiA12 HIS 36 H -0.13 0.68 0.33 -0.55 8.41 8.74 2ddiA12 HIS 36 HA 0.13 0.11 0.81 -0.75 4.63 4.94 2ddiA12 HIS 36 HB2 -0.09 0.03 0.09 -0.04 3.26 3.26 2ddiA12 HIS 36 HB3 0.01 -0.02 -0.14 -0.04 3.20 3.01 2ddiA12 HIS 36 HD2 -0.05 -0.03 -0.07 -0.04 6.97 6.77 2ddiA12 HIS 36 HE1 -0.12 -0.08 -0.09 -0.04 7.75 7.42 2ddiA12 PRO 37 HA -1.49 0.18 0.70 -0.51 4.44 3.33 2ddiA12 PRO 37 HB2 -0.57 0.03 0.04 -0.04 2.28 1.74 2ddiA12 PRO 37 HB3 -1.62 -0.00 0.07 -0.04 2.02 0.42 2ddiA12 PRO 37 HG2 -0.34 0.03 0.03 -0.04 2.03 1.71 2ddiA12 PRO 37 HG3 -0.67 -0.01 0.05 -0.04 2.03 1.37 2ddiA12 PRO 37 HD2 -0.21 0.11 0.19 -0.04 3.68 3.73 2ddiA12 PRO 37 HD3 -0.44 0.11 0.21 -0.04 3.65 3.48 2ddiA12 PHE 38 H -0.42 0.68 0.36 -0.55 8.34 8.41 2ddiA12 PHE 38 HA -0.16 0.05 0.29 -0.75 4.62 4.04 2ddiA12 PHE 38 HB2 -0.06 -0.05 0.10 -0.04 3.15 3.11 2ddiA12 PHE 38 HB3 0.01 0.14 -0.15 -0.04 3.06 3.02 2ddiA12 PHE 38 HD2 -0.06 0.04 -0.39 -0.04 7.28 6.83 2ddiA12 PHE 38 HE2 0.02 0.13 -0.28 -0.04 7.38 7.21 2ddiA12 PHE 38 HZ -0.15 0.03 -0.01 -0.04 7.32 7.15 2ddiA12 VAL 39 H 0.02 0.21 0.12 -0.55 8.24 8.03 2ddiA12 VAL 39 HA -0.26 0.18 0.93 -0.75 4.13 4.24 2ddiA12 VAL 39 HB -0.66 0.00 0.08 -0.04 2.12 1.50 2ddiA12 VAL 39 HG13 -0.70 0.03 -0.11 -0.04 0.97 0.16 2ddiA12 VAL 39 HG23 -0.33 0.00 -0.13 -0.04 0.95 0.45 2ddiA12 TYR 40 H 0.06 0.58 0.36 -0.55 8.29 8.74 2ddiA12 TYR 40 HA 0.19 0.12 0.87 -0.75 4.56 4.99 2ddiA12 TYR 40 HB2 -0.24 0.05 -0.07 -0.04 3.06 2.75 2ddiA12 TYR 40 HB3 -0.34 0.07 0.06 -0.04 2.98 2.73 2ddiA12 TYR 40 HD2 0.07 0.10 -0.04 -0.04 7.15 7.24 2ddiA12 TYR 40 HE2 0.02 0.03 -0.18 -0.04 6.85 6.68 2ddiA12 GLY 41 H -0.44 0.68 0.26 -0.55 8.43 8.39 2ddiA12 GLY 41 HA2 -0.09 0.27 0.66 -0.51 4.01 4.33 2ddiA12 GLY 41 HA3 -0.18 0.06 0.20 -0.51 4.01 3.58 2ddiA12 GLY 42 H -1.78 0.18 -0.12 -0.55 8.43 6.17 2ddiA12 GLY 42 HA2 0.01 0.01 0.31 -0.51 4.01 3.84 2ddiA12 GLY 42 HA3 -0.12 0.06 0.41 -0.51 4.01 3.85 2ddiA12 CYS 43 H -0.25 0.30 -0.50 -0.55 8.50 7.51 2ddiA12 CYS 43 HA -0.03 0.08 0.46 -0.75 4.58 4.34 2ddiA12 CYS 43 HB2 -0.04 -0.12 0.21 -0.04 2.97 2.98 2ddiA12 CYS 43 HB3 -0.06 0.03 0.13 -0.04 2.97 3.03 2ddiA12 GLU 44 H 0.01 0.03 0.12 -0.55 8.60 8.21 2ddiA12 GLU 44 HA 0.07 0.04 0.31 -0.75 4.29 3.96 2ddiA12 GLU 44 HB2 0.03 -0.09 0.08 -0.04 2.09 2.08 2ddiA12 GLU 44 HB3 0.04 0.05 -0.03 -0.04 1.99 2.02 2ddiA12 GLU 44 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 2ddiA12 GLU 44 HG3 0.02 0.05 0.09 -0.04 2.34 2.47 2ddiA12 GLY 45 H 0.11 0.31 0.19 -0.55 8.43 8.49 2ddiA12 GLY 45 HA2 0.15 -0.03 0.40 -0.51 4.01 4.02 2ddiA12 GLY 45 HA3 0.24 0.17 0.24 -0.51 4.01 4.15 2ddiA12 ASN 46 H 0.03 0.12 0.10 -0.55 8.53 8.23 2ddiA12 ASN 46 HA -0.00 0.15 0.62 -0.75 4.76 4.77 2ddiA12 ASN 46 HB2 -0.04 0.11 0.02 -0.04 2.88 2.94 2ddiA12 ASN 46 HB3 -0.02 -0.13 0.17 -0.04 2.79 2.77 2ddiA12 ASN 46 HD21 -0.03 0.54 0.01 -0.04 7.03 7.51 2ddiA12 ASN 46 HD22 -0.01 -0.07 -0.11 -0.04 7.74 7.51 2ddiA12 GLY 47 H -0.03 0.12 0.14 -0.55 8.43 8.12 2ddiA12 GLY 47 HA2 -0.10 0.15 0.37 -0.51 4.01 3.92 2ddiA12 GLY 47 HA3 -0.04 -0.04 0.34 -0.51 4.01 3.76 2ddiA12 ASN 48 H -0.05 0.07 -0.35 -0.55 8.53 7.65 2ddiA12 ASN 48 HA 0.09 0.02 0.52 -0.75 4.76 4.63 2ddiA12 ASN 48 HB2 0.05 0.15 -0.12 -0.04 2.88 2.92 2ddiA12 ASN 48 HB3 -0.03 0.07 0.03 -0.04 2.79 2.81 2ddiA12 ASN 48 HD21 0.03 0.67 0.04 -0.04 7.03 7.74 2ddiA12 ASN 48 HD22 0.11 0.35 0.16 -0.04 7.74 8.32 2ddiA12 ASN 49 H -0.90 0.53 -0.12 -0.55 8.53 7.49 2ddiA12 ASN 49 HA -0.04 0.16 0.69 -0.75 4.76 4.82 2ddiA12 ASN 49 HB2 -0.14 0.02 -0.34 -0.04 2.88 2.38 2ddiA12 ASN 49 HB3 -0.32 0.03 -0.01 -0.04 2.79 2.46 2ddiA12 ASN 49 HD21 -0.15 -0.02 -0.11 -0.04 7.03 6.71 2ddiA12 ASN 49 HD22 -1.25 -0.01 -0.10 -0.04 7.74 6.34 2ddiA12 PHE 50 H 0.08 0.65 0.31 -0.55 8.34 8.82 2ddiA12 PHE 50 HA 0.00 0.17 0.80 -0.75 4.62 4.84 2ddiA12 PHE 50 HB2 0.23 0.07 -0.06 -0.04 3.15 3.35 2ddiA12 PHE 50 HB3 0.09 -0.16 -0.04 -0.04 3.06 2.91 2ddiA12 PHE 50 HD2 0.09 0.02 -0.20 -0.04 7.28 7.15 2ddiA12 PHE 50 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.34 2ddiA12 PHE 50 HZ 0.02 -0.03 0.00 -0.04 7.32 7.26 2ddiA12 HIS 51 H 0.27 0.10 0.17 -0.55 8.41 8.40 2ddiA12 HIS 51 HA 0.13 0.25 0.64 -0.75 4.63 4.90 2ddiA12 HIS 51 HB2 0.06 -0.07 0.10 -0.04 3.26 3.31 2ddiA12 HIS 51 HB3 0.07 0.03 0.12 -0.04 3.20 3.37 2ddiA12 HIS 51 HD2 0.04 -0.02 0.02 -0.04 6.97 6.96 2ddiA12 HIS 51 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 2ddiA12 SER 52 H 0.13 0.08 -0.10 -0.55 8.46 8.02 2ddiA12 SER 52 HA -0.45 0.28 0.65 -0.75 4.49 4.22 2ddiA12 SER 52 HB2 -0.26 -0.13 0.06 -0.04 3.95 3.58 2ddiA12 SER 52 HB3 -0.07 0.26 -0.16 -0.04 3.93 3.92 2ddiA12 ARG 53 H -1.16 0.23 0.08 -0.55 8.46 7.06 2ddiA12 ARG 53 HA -1.23 0.14 0.39 -0.75 4.34 2.90 2ddiA12 ARG 53 HB2 -1.84 0.08 0.06 -0.04 1.90 0.17 2ddiA12 ARG 53 HB3 -0.65 -0.05 0.11 -0.04 1.80 1.17 2ddiA12 ARG 53 HG2 -0.29 0.04 -0.03 -0.04 1.67 1.36 2ddiA12 ARG 53 HG3 -0.30 -0.00 -0.21 -0.04 1.67 1.11 2ddiA12 ARG 53 HD2 -0.17 -0.09 -0.02 -0.04 3.22 2.90 2ddiA12 ARG 53 HD3 0.01 0.08 -0.05 -0.04 3.22 3.21 2ddiA12 GLU 54 H -0.38 0.07 -0.11 -0.55 8.60 7.62 2ddiA12 GLU 54 HA -0.17 0.15 0.31 -0.75 4.29 3.82 2ddiA12 GLU 54 HB2 -0.15 0.10 0.07 -0.04 2.09 2.06 2ddiA12 GLU 54 HB3 -0.18 -0.08 0.07 -0.04 1.99 1.76 2ddiA12 GLU 54 HG2 -0.08 0.07 -0.17 -0.04 2.34 2.11 2ddiA12 GLU 54 HG3 -0.08 0.07 -0.03 -0.04 2.34 2.26 2ddiA12 SER 55 H -0.11 0.07 -0.18 -0.55 8.46 7.70 2ddiA12 SER 55 HA -0.04 0.12 0.16 -0.75 4.49 3.98 2ddiA12 SER 55 HB2 0.21 0.10 0.04 -0.04 3.95 4.25 2ddiA12 SER 55 HB3 0.07 0.06 0.07 -0.04 3.93 4.09 2ddiA12 CYS 56 H -0.14 0.33 -0.43 -0.55 8.50 7.71 2ddiA12 CYS 56 HA -1.31 0.03 0.43 -0.75 4.58 2.97 2ddiA12 CYS 56 HB2 0.18 0.06 -0.02 -0.04 2.97 3.14 2ddiA12 CYS 56 HB3 -0.00 0.14 0.02 -0.04 2.97 3.09 2ddiA12 GLU 57 H -0.15 0.59 -0.07 -0.55 8.60 8.43 2ddiA12 GLU 57 HA -0.00 0.20 0.36 -0.75 4.29 4.09 2ddiA12 GLU 57 HB2 -0.07 0.02 -0.01 -0.04 2.09 1.99 2ddiA12 GLU 57 HB3 0.05 -0.06 -0.03 -0.04 1.99 1.91 2ddiA12 GLU 57 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 2ddiA12 GLU 57 HG3 -0.08 -0.08 -0.07 -0.04 2.34 2.07 2ddiA12 ASP 58 H -0.11 0.35 -0.39 -0.55 8.40 7.71 2ddiA12 ASP 58 HA -0.01 0.06 0.67 -0.75 4.63 4.59 2ddiA12 ASP 58 HB2 -0.02 -0.04 -0.00 -0.04 2.71 2.60 2ddiA12 ASP 58 HB3 -0.03 0.04 -0.00 -0.04 2.70 2.66 2ddiA12 ALA 59 H -0.32 0.34 -0.20 -0.55 8.40 7.68 2ddiA12 ALA 59 HA -0.13 -0.02 0.31 -0.75 4.34 3.74 2ddiA12 ALA 59 HB3 -0.50 -0.02 0.13 -0.04 1.41 0.97 2ddiA12 CYS 60 H -0.38 0.66 -0.03 -0.55 8.50 8.20 2ddiA12 CYS 60 HA -0.38 0.19 0.79 -0.75 4.58 4.42 2ddiA12 CYS 60 HB2 -0.81 -0.10 0.06 -0.04 2.97 2.07 2ddiA12 CYS 60 HB3 -2.03 0.07 -0.05 -0.04 2.97 0.91 2ddiA12 PRO 61 HA -0.03 0.17 0.56 -0.51 4.44 4.64 2ddiA12 PRO 61 HB2 -0.36 -0.02 -0.08 -0.04 2.28 1.77 2ddiA12 PRO 61 HB3 -0.69 0.18 0.03 -0.04 2.02 1.50 2ddiA12 PRO 61 HG2 -0.15 0.19 -0.12 -0.04 2.03 1.91 2ddiA12 PRO 61 HG3 -0.32 -0.15 -0.01 -0.04 2.03 1.51 2ddiA12 PRO 61 HD2 -0.23 0.03 0.11 -0.04 3.68 3.55 2ddiA12 PRO 61 HD3 -0.30 0.29 -0.20 -0.04 3.65 3.39 2ddiA12 VAL 62 H 0.06 0.12 0.05 -0.55 8.24 7.91 2ddiA12 VAL 62 HA 0.09 0.15 0.44 -0.75 4.13 4.06 2ddiA12 VAL 62 HB 0.11 0.05 0.17 -0.04 2.12 2.41 2ddiA12 VAL 62 HG13 0.06 -0.04 0.13 -0.04 0.97 1.07 2ddiA12 VAL 62 HG23 0.10 0.05 0.05 -0.04 0.95 1.10 2ddiA12 VAL 63 H 0.06 0.08 0.10 -0.55 8.24 7.92 2ddiA12 VAL 63 HA 0.03 0.03 0.61 -0.75 4.13 4.05 2ddiA12 VAL 63 HB 0.05 0.02 0.03 -0.04 2.12 2.18 2ddiA12 VAL 63 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 2ddiA12 VAL 63 HG23 0.03 -0.00 0.10 -0.04 0.95 1.04 2ddiA12 ASP 64 H 0.01 0.04 0.18 -0.55 8.40 8.08 2ddiA12 ASP 64 HA -0.27 0.06 0.36 -0.75 4.63 4.03 2ddiA12 ASP 64 HB2 0.05 0.04 0.14 -0.04 2.71 2.91 2ddiA12 ASP 64 HB3 0.07 0.04 0.12 -0.04 2.70 2.89 2ddiA12 HIS 65 H -0.61 0.16 0.17 -0.55 8.41 7.58 2ddiA12 HIS 65 HA -0.09 0.11 0.59 -0.75 4.63 4.48 2ddiA12 HIS 65 HB2 -0.58 0.01 -0.04 -0.04 3.26 2.60 2ddiA12 HIS 65 HB3 -0.21 -0.04 0.09 -0.04 3.20 3.00 2ddiA12 HIS 65 HD2 -0.35 -0.06 0.02 -0.04 6.97 6.54 2ddiA12 HIS 65 HE1 -0.07 -0.13 -0.00 -0.04 7.75 7.50 2ddiA12 HIS 66 H 0.05 0.02 -0.20 -0.55 8.41 7.73 2ddiA12 HIS 66 HA 0.02 0.11 0.45 -0.75 4.63 4.45 2ddiA12 HIS 66 HB2 0.00 0.03 0.19 -0.04 3.26 3.44 2ddiA12 HIS 66 HB3 0.01 0.11 -0.10 -0.04 3.20 3.17 2ddiA12 HIS 66 HD2 -0.02 -0.03 -0.05 -0.04 6.97 6.83 2ddiA12 HIS 66 HE1 -0.37 0.36 0.01 -0.04 7.75 7.70 2ddiA12 HIS 67 H -0.07 0.38 0.20 -0.55 8.41 8.37 2ddiA12 HIS 67 HA -0.04 0.09 0.28 -0.75 4.63 4.20 2ddiA12 HIS 67 HB2 0.01 0.01 -0.19 -0.04 3.26 3.05 2ddiA12 HIS 67 HB3 0.01 -0.04 -0.10 -0.04 3.20 3.03 2ddiA12 HIS 67 HD2 -0.04 -0.04 -0.03 -0.04 6.97 6.82 2ddiA12 HIS 67 HE1 0.04 -0.00 0.06 -0.04 7.75 7.81 2ddiA12 HIS 68 H -0.12 0.26 0.01 -0.55 8.41 8.01 2ddiA12 HIS 68 HA -0.22 0.09 0.46 -0.75 4.63 4.21 2ddiA12 HIS 68 HB2 -0.11 0.02 -0.18 -0.04 3.26 2.96 2ddiA12 HIS 68 HB3 -0.09 -0.05 0.10 -0.04 3.20 3.11 2ddiA12 HIS 68 HD2 -0.10 -0.12 0.07 -0.04 6.97 6.78 2ddiA12 HIS 68 HE1 -0.17 -0.04 0.13 -0.04 7.75 7.63 2ddiA12 HIS 69 H 0.05 0.62 -0.08 -0.55 8.41 8.45 2ddiA12 HIS 69 HA 0.03 0.12 0.51 -0.75 4.63 4.54 2ddiA12 HIS 69 HB2 0.04 0.00 -0.49 -0.04 3.26 2.77 2ddiA12 HIS 69 HB3 0.07 -0.02 -0.16 -0.04 3.20 3.04 2ddiA12 HIS 69 HD2 -0.01 0.20 0.04 -0.04 6.97 7.16 2ddiA12 HIS 69 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2ddiA12 HIS 70 H 0.22 0.09 0.03 -0.55 8.41 8.20 2ddiA12 HIS 70 HA 0.07 0.17 0.36 -0.75 4.63 4.48 2ddiA12 HIS 70 HB2 -0.00 0.06 -0.11 -0.04 3.26 3.17 2ddiA12 HIS 70 HB3 -0.02 0.00 0.03 -0.04 3.20 3.17 2ddiA12 HIS 70 HD2 0.00 0.01 -0.00 -0.04 6.97 6.93 2ddiA12 HIS 70 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73