============================================================================= 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 -12.624 -6.637 1.975 -99.200 -91.000 TRP 22 1.040 4.617 18.218 -5.805 -99.200 -91.000 TRP6 22 1.020 2.227 17.970 -5.898 -99.200 -91.000 TRP 26 1.040 7.624 3.308 -0.544 -99.200 -91.000 TRP6 26 1.020 8.515 1.826 -2.196 -99.200 -91.000 TYR 28 0.840 -0.418 -5.011 -3.567 -99.200 -91.000 HIS 36 0.900 3.232 2.421 -7.523 -99.200 -91.000 PHE 38 1.000 1.248 7.420 -3.275 -99.200 -91.000 TYR 40 0.840 -0.362 11.962 0.991 -99.200 -91.000 PHE 50 1.000 0.169 0.578 2.625 -99.200 -91.000 HIS 51 0.900 3.326 4.612 7.356 -99.200 -91.000 HIS 65 0.900 0.604 -15.894 -6.693 -99.200 -91.000 HIS 66 0.900 -0.315 -22.386 -0.851 -99.200 -91.000 HIS 67 0.900 -5.627 -22.679 -8.339 -99.200 -91.000 HIS 68 0.900 -8.223 -16.928 -2.480 -99.200 -91.000 HIS 69 0.900 -6.607 -16.991 -7.993 -99.200 -91.000 HIS 70 0.900 -10.318 -19.830 -13.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA1 GLU 1 HA -0.19 -0.05 0.11 -0.75 4.29 3.40 2ddiA1 GLU 1 HB2 -0.10 0.09 0.07 -0.04 2.09 2.11 2ddiA1 GLU 1 HB3 -0.09 -0.08 0.12 -0.04 1.99 1.90 2ddiA1 GLU 1 HG2 -0.05 -0.01 0.04 -0.04 2.34 2.27 2ddiA1 GLU 1 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.28 2ddiA1 ALA 2 H -0.13 0.07 0.07 -0.55 8.40 7.86 2ddiA1 ALA 2 HA -0.22 0.10 0.63 -0.75 4.34 4.09 2ddiA1 ALA 2 HB3 -0.03 0.04 0.16 -0.04 1.41 1.54 2ddiA1 GLU 3 H -0.20 0.13 0.08 -0.55 8.60 8.07 2ddiA1 GLU 3 HA -0.22 0.15 0.64 -0.75 4.29 4.10 2ddiA1 GLU 3 HB2 -0.03 0.03 0.01 -0.04 2.09 2.06 2ddiA1 GLU 3 HB3 0.09 0.00 0.06 -0.04 1.99 2.10 2ddiA1 GLU 3 HG2 -0.32 0.00 -0.02 -0.04 2.34 1.96 2ddiA1 GLU 3 HG3 -0.05 0.02 -0.07 -0.04 2.34 2.21 2ddiA1 ALA 4 H -0.02 0.04 -0.24 -0.55 8.40 7.63 2ddiA1 ALA 4 HA 0.07 0.06 0.72 -0.75 4.34 4.43 2ddiA1 ALA 4 HB3 -0.03 0.02 0.06 -0.04 1.41 1.43 2ddiA1 GLU 5 H 0.13 0.12 0.08 -0.55 8.60 8.38 2ddiA1 GLU 5 HA 0.03 0.18 0.70 -0.75 4.29 4.45 2ddiA1 GLU 5 HB2 0.17 -0.03 -0.04 -0.04 2.09 2.16 2ddiA1 GLU 5 HB3 0.08 -0.03 -0.00 -0.04 1.99 2.00 2ddiA1 GLU 5 HG2 -0.01 0.04 -0.23 -0.04 2.34 2.11 2ddiA1 GLU 5 HG3 0.17 0.01 -0.55 -0.04 2.34 1.93 2ddiA1 PHE 6 H 0.19 -0.01 0.11 -0.55 8.34 8.08 2ddiA1 PHE 6 HA 0.00 0.11 0.62 -0.75 4.62 4.60 2ddiA1 PHE 6 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 2ddiA1 PHE 6 HB3 -0.01 -0.03 0.08 -0.04 3.06 3.06 2ddiA1 PHE 6 HD2 -0.01 -0.04 -0.22 -0.04 7.28 6.96 2ddiA1 PHE 6 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.24 2ddiA1 PHE 6 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2ddiA1 THR 7 H -0.76 0.14 0.07 -0.55 8.28 7.17 2ddiA1 THR 7 HA -0.12 0.10 0.55 -0.75 4.39 4.17 2ddiA1 THR 7 HB -0.33 -0.04 0.17 -0.04 4.32 4.08 2ddiA1 THR 7 HG23 -0.09 0.01 -0.13 -0.04 1.22 0.97 2ddiA1 ASP 8 H 0.03 0.31 0.14 -0.55 8.40 8.33 2ddiA1 ASP 8 HA 0.21 0.18 0.65 -0.75 4.63 4.91 2ddiA1 ASP 8 HB2 0.22 0.10 0.04 -0.04 2.71 3.03 2ddiA1 ASP 8 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 2ddiA1 ALA 9 H 0.08 0.18 0.10 -0.55 8.40 8.22 2ddiA1 ALA 9 HA 0.02 0.10 0.40 -0.75 4.34 4.10 2ddiA1 ALA 9 HB3 0.03 0.00 -0.06 -0.04 1.41 1.35 2ddiA1 CYS 10 H 0.08 0.01 -0.42 -0.55 8.50 7.62 2ddiA1 CYS 10 HA 0.21 0.05 0.21 -0.75 4.58 4.29 2ddiA1 CYS 10 HB2 -0.08 0.00 0.02 -0.04 2.97 2.86 2ddiA1 CYS 10 HB3 0.03 -0.03 -0.00 -0.04 2.97 2.93 2ddiA1 VAL 11 H 0.04 0.27 -0.50 -0.55 8.24 7.50 2ddiA1 VAL 11 HA 0.13 0.03 0.46 -0.75 4.13 4.00 2ddiA1 VAL 11 HB -0.01 0.10 0.04 -0.04 2.12 2.21 2ddiA1 VAL 11 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2ddiA1 VAL 11 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 2ddiA1 LEU 12 H 0.03 0.33 -0.31 -0.55 8.37 7.88 2ddiA1 LEU 12 HA -0.00 0.03 0.55 -0.75 4.35 4.17 2ddiA1 LEU 12 HB2 -0.01 -0.07 0.06 -0.04 1.64 1.58 2ddiA1 LEU 12 HB3 0.00 0.00 0.19 -0.04 1.64 1.80 2ddiA1 LEU 12 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 2ddiA1 LEU 12 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2ddiA1 LEU 12 HD23 -0.01 -0.07 0.03 -0.04 0.89 0.81 2ddiA1 PRO 13 HA -0.03 0.08 0.46 -0.51 4.44 4.44 2ddiA1 PRO 13 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 2ddiA1 PRO 13 HB3 -0.02 0.01 0.14 -0.04 2.02 2.10 2ddiA1 PRO 13 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 2ddiA1 PRO 13 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 2ddiA1 PRO 13 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 2ddiA1 PRO 13 HD3 -0.00 0.26 0.32 -0.04 3.65 4.19 2ddiA1 ALA 14 H -0.14 0.08 0.18 -0.55 8.40 7.97 2ddiA1 ALA 14 HA -0.15 0.08 0.64 -0.75 4.34 4.16 2ddiA1 ALA 14 HB3 -0.82 0.02 0.06 -0.04 1.41 0.63 2ddiA1 VAL 15 H 0.11 0.28 0.22 -0.55 8.24 8.30 2ddiA1 VAL 15 HA 0.11 0.15 0.80 -0.75 4.13 4.44 2ddiA1 VAL 15 HB 0.11 -0.18 0.07 -0.04 2.12 2.08 2ddiA1 VAL 15 HG13 0.11 0.02 -0.08 -0.04 0.97 0.99 2ddiA1 VAL 15 HG23 0.04 0.04 -0.25 -0.04 0.95 0.73 2ddiA1 GLN 16 H 0.17 0.10 0.17 -0.55 8.47 8.37 2ddiA1 GLN 16 HA 0.33 0.07 0.73 -0.75 4.36 4.73 2ddiA1 GLN 16 HB2 0.15 -0.04 0.16 -0.04 2.15 2.38 2ddiA1 GLN 16 HB3 0.34 0.09 -0.10 -0.04 2.02 2.31 2ddiA1 GLN 16 HG2 0.14 0.01 -0.30 -0.04 2.40 2.21 2ddiA1 GLN 16 HG3 0.16 0.00 -0.01 -0.04 2.39 2.50 2ddiA1 GLN 16 HE21 -0.99 0.03 -0.16 -0.04 6.97 5.81 2ddiA1 GLN 16 HE22 -0.86 -0.03 -0.07 -0.04 7.69 6.70 2ddiA1 GLY 17 H 0.15 0.04 0.12 -0.55 8.43 8.19 2ddiA1 GLY 17 HA2 0.10 0.06 0.32 -0.51 4.01 3.99 2ddiA1 GLY 17 HA3 0.08 0.20 0.72 -0.51 4.01 4.50 2ddiA1 PRO 18 HA 0.06 0.12 0.43 -0.51 4.44 4.54 2ddiA1 PRO 18 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 2ddiA1 PRO 18 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 2ddiA1 PRO 18 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 2ddiA1 PRO 18 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2ddiA1 PRO 18 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 2ddiA1 PRO 18 HD3 0.05 0.12 0.14 -0.04 3.65 3.92 2ddiA1 CYS 19 H -0.03 -0.01 -0.51 -0.55 8.50 7.41 2ddiA1 CYS 19 HA -0.13 0.08 0.44 -0.75 4.58 4.22 2ddiA1 CYS 19 HB2 -0.21 0.06 0.07 -0.04 2.97 2.85 2ddiA1 CYS 19 HB3 -0.29 -0.14 0.23 -0.04 2.97 2.73 2ddiA1 ARG 20 H -0.40 0.07 0.19 -0.55 8.46 7.77 2ddiA1 ARG 20 HA -0.88 0.21 0.73 -0.75 4.34 3.66 2ddiA1 ARG 20 HB2 -0.24 -0.04 0.03 -0.04 1.90 1.60 2ddiA1 ARG 20 HB3 -0.25 -0.01 0.14 -0.04 1.80 1.63 2ddiA1 ARG 20 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.53 2ddiA1 ARG 20 HG3 0.02 0.07 -0.02 -0.04 1.67 1.70 2ddiA1 ARG 20 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2ddiA1 ARG 20 HD3 -0.06 0.17 -0.48 -0.04 3.22 2.80 2ddiA1 GLY 21 H -0.80 0.12 0.13 -0.55 8.43 7.34 2ddiA1 GLY 21 HA2 -0.68 0.14 0.77 -0.51 4.01 3.74 2ddiA1 GLY 21 HA3 -0.44 0.02 0.27 -0.51 4.01 3.35 2ddiA1 TRP 22 H -0.21 0.18 0.04 -0.55 7.97 7.43 2ddiA1 TRP 22 HA -0.10 0.36 0.94 -0.75 4.62 5.06 2ddiA1 TRP 22 HB2 -0.05 -0.03 0.11 -0.04 3.23 3.22 2ddiA1 TRP 22 HB3 -0.06 -0.01 -0.03 -0.04 3.23 3.10 2ddiA1 TRP 22 HD1 -0.03 -0.04 -0.04 -0.04 7.22 7.07 2ddiA1 TRP 22 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.07 2ddiA1 TRP 22 HE3 -0.08 0.15 -0.17 -0.04 7.59 7.44 2ddiA1 TRP 22 HZ2 -0.02 -0.03 -0.02 -0.04 7.44 7.32 2ddiA1 TRP 22 HZ3 -0.05 -0.04 -0.25 -0.04 7.13 6.74 2ddiA1 TRP 22 HH2 -0.02 0.12 -0.02 -0.04 7.19 7.23 2ddiA1 GLU 23 H 0.07 0.75 0.18 -0.55 8.60 9.05 2ddiA1 GLU 23 HA 0.03 0.14 0.64 -0.75 4.29 4.35 2ddiA1 GLU 23 HB2 -0.06 -0.01 -0.19 -0.04 2.09 1.79 2ddiA1 GLU 23 HB3 -0.08 -0.11 -0.18 -0.04 1.99 1.58 2ddiA1 GLU 23 HG2 0.19 -0.06 -0.10 -0.04 2.34 2.33 2ddiA1 GLU 23 HG3 0.19 0.07 -0.27 -0.04 2.34 2.29 2ddiA1 PRO 24 HA -0.14 0.21 0.73 -0.51 4.44 4.72 2ddiA1 PRO 24 HB2 -0.02 0.01 0.02 -0.04 2.28 2.24 2ddiA1 PRO 24 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.03 2ddiA1 PRO 24 HG2 0.05 0.01 0.16 -0.04 2.03 2.21 2ddiA1 PRO 24 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 2ddiA1 PRO 24 HD2 0.04 0.05 0.28 -0.04 3.68 4.01 2ddiA1 PRO 24 HD3 0.04 0.22 0.16 -0.04 3.65 4.03 2ddiA1 ARG 25 H -0.41 0.59 0.40 -0.55 8.46 8.49 2ddiA1 ARG 25 HA 0.08 0.18 0.67 -0.75 4.34 4.53 2ddiA1 ARG 25 HB2 -0.81 0.00 -0.03 -0.04 1.90 1.03 2ddiA1 ARG 25 HB3 -0.00 -0.04 0.17 -0.04 1.80 1.89 2ddiA1 ARG 25 HG2 0.04 -0.01 -0.57 -0.04 1.67 1.08 2ddiA1 ARG 25 HG3 -0.22 -0.06 -0.10 -0.04 1.67 1.24 2ddiA1 ARG 25 HD2 -0.06 0.02 -0.11 -0.04 3.22 3.04 2ddiA1 ARG 25 HD3 0.08 0.11 0.15 -0.04 3.22 3.52 2ddiA1 TRP 26 H 0.40 0.47 0.23 -0.55 7.97 8.52 2ddiA1 TRP 26 HA 0.25 0.27 0.81 -0.75 4.62 5.19 2ddiA1 TRP 26 HB2 0.19 -0.13 -0.27 -0.04 3.23 2.97 2ddiA1 TRP 26 HB3 0.13 0.02 -0.25 -0.04 3.23 3.08 2ddiA1 TRP 26 HD1 0.08 0.12 -0.58 -0.04 7.22 6.80 2ddiA1 TRP 26 HE1 0.06 0.06 -0.15 -0.04 10.20 10.14 2ddiA1 TRP 26 HE3 0.03 0.03 -0.41 -0.04 7.59 7.20 2ddiA1 TRP 26 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 2ddiA1 TRP 26 HZ3 0.05 0.26 -0.22 -0.04 7.13 7.18 2ddiA1 TRP 26 HH2 0.05 0.04 -0.01 -0.04 7.19 7.22 2ddiA1 ALA 27 H 0.05 0.74 0.23 -0.55 8.40 8.87 2ddiA1 ALA 27 HA 0.29 0.01 0.52 -0.75 4.34 4.41 2ddiA1 ALA 27 HB3 -0.52 0.09 -0.05 -0.04 1.41 0.88 2ddiA1 TYR 28 H 0.23 0.12 0.08 -0.55 8.29 8.17 2ddiA1 TYR 28 HA -0.05 0.03 0.54 -0.75 4.56 4.33 2ddiA1 TYR 28 HB2 -0.12 -0.06 0.00 -0.04 3.06 2.85 2ddiA1 TYR 28 HB3 0.01 0.13 0.13 -0.04 2.98 3.20 2ddiA1 TYR 28 HD2 -0.05 0.10 -0.31 -0.04 7.15 6.86 2ddiA1 TYR 28 HE2 -0.02 0.04 -0.17 -0.04 6.85 6.66 2ddiA1 SER 29 H -0.61 0.60 0.20 -0.55 8.46 8.10 2ddiA1 SER 29 HA -0.02 0.28 0.67 -0.75 4.49 4.66 2ddiA1 SER 29 HB2 0.03 0.15 0.17 -0.04 3.95 4.26 2ddiA1 SER 29 HB3 0.00 -0.14 0.04 -0.04 3.93 3.79 2ddiA1 PRO 30 HA 0.11 0.09 0.51 -0.51 4.44 4.64 2ddiA1 PRO 30 HB2 0.07 0.04 0.05 -0.04 2.28 2.40 2ddiA1 PRO 30 HB3 0.22 0.04 0.08 -0.04 2.02 2.33 2ddiA1 PRO 30 HG2 0.04 -0.04 0.14 -0.04 2.03 2.12 2ddiA1 PRO 30 HG3 0.08 0.16 0.17 -0.04 2.03 2.39 2ddiA1 PRO 30 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 2ddiA1 PRO 30 HD3 0.22 0.36 0.03 -0.04 3.65 4.22 2ddiA1 LEU 31 H -0.01 0.21 -0.06 -0.55 8.37 7.97 2ddiA1 LEU 31 HA -0.01 0.10 0.40 -0.75 4.35 4.09 2ddiA1 LEU 31 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 2ddiA1 LEU 31 HB3 -0.02 0.03 0.02 -0.04 1.64 1.64 2ddiA1 LEU 31 HG -0.01 -0.02 0.04 -0.04 1.64 1.62 2ddiA1 LEU 31 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2ddiA1 LEU 31 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2ddiA1 LEU 32 H -0.08 0.10 -0.64 -0.55 8.37 7.21 2ddiA1 LEU 32 HA -0.03 0.15 0.72 -0.75 4.35 4.43 2ddiA1 LEU 32 HB2 -0.05 0.06 0.05 -0.04 1.64 1.66 2ddiA1 LEU 32 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 2ddiA1 LEU 32 HG -0.04 -0.06 -0.22 -0.04 1.64 1.29 2ddiA1 LEU 32 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2ddiA1 LEU 32 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2ddiA1 GLN 33 H -0.10 0.11 -0.27 -0.55 8.47 7.66 2ddiA1 GLN 33 HA -0.07 -0.03 0.40 -0.75 4.36 3.91 2ddiA1 GLN 33 HB2 0.03 0.07 -0.01 -0.04 2.15 2.20 2ddiA1 GLN 33 HB3 0.03 0.05 0.07 -0.04 2.02 2.14 2ddiA1 GLN 33 HG2 0.15 -0.00 0.14 -0.04 2.40 2.65 2ddiA1 GLN 33 HG3 0.09 -0.03 0.11 -0.04 2.39 2.52 2ddiA1 GLN 33 HE21 0.09 0.07 0.26 -0.04 6.97 7.35 2ddiA1 GLN 33 HE22 0.13 -0.05 0.09 -0.04 7.69 7.81 2ddiA1 GLN 34 H -0.47 0.46 -0.07 -0.55 8.47 7.84 2ddiA1 GLN 34 HA -0.10 0.08 0.60 -0.75 4.36 4.19 2ddiA1 GLN 34 HB2 -0.04 0.23 -0.41 -0.04 2.15 1.89 2ddiA1 GLN 34 HB3 -0.03 -0.03 -0.22 -0.04 2.02 1.70 2ddiA1 GLN 34 HG2 0.05 -0.00 0.10 -0.04 2.40 2.51 2ddiA1 GLN 34 HG3 0.02 -0.01 0.12 -0.04 2.39 2.48 2ddiA1 GLN 34 HE21 0.01 0.16 -0.04 -0.04 6.97 7.06 2ddiA1 GLN 34 HE22 0.02 -0.07 -0.01 -0.04 7.69 7.60 2ddiA1 CYS 35 H 0.02 0.14 0.14 -0.55 8.50 8.25 2ddiA1 CYS 35 HA -0.05 0.24 0.89 -0.75 4.58 4.91 2ddiA1 CYS 35 HB2 0.12 -0.03 0.02 -0.04 2.97 3.04 2ddiA1 CYS 35 HB3 0.37 -0.00 -0.18 -0.04 2.97 3.12 2ddiA1 HIS 36 H -0.12 0.68 0.31 -0.55 8.41 8.73 2ddiA1 HIS 36 HA 0.14 0.11 0.81 -0.75 4.63 4.93 2ddiA1 HIS 36 HB2 -0.08 0.04 0.09 -0.04 3.26 3.27 2ddiA1 HIS 36 HB3 0.01 -0.01 -0.18 -0.04 3.20 2.97 2ddiA1 HIS 36 HD2 -0.06 -0.02 -0.08 -0.04 6.97 6.76 2ddiA1 HIS 36 HE1 -0.11 -0.07 -0.09 -0.04 7.75 7.44 2ddiA1 PRO 37 HA -1.23 0.18 0.67 -0.51 4.44 3.55 2ddiA1 PRO 37 HB2 -0.38 0.01 -0.05 -0.04 2.28 1.81 2ddiA1 PRO 37 HB3 -0.88 0.03 0.09 -0.04 2.02 1.21 2ddiA1 PRO 37 HG2 -0.33 0.03 0.05 -0.04 2.03 1.74 2ddiA1 PRO 37 HG3 -1.13 -0.02 0.05 -0.04 2.03 0.89 2ddiA1 PRO 37 HD2 -0.22 0.12 0.20 -0.04 3.68 3.74 2ddiA1 PRO 37 HD3 -0.54 0.11 0.21 -0.04 3.65 3.39 2ddiA1 PHE 38 H -0.22 0.59 0.36 -0.55 8.34 8.52 2ddiA1 PHE 38 HA -0.06 0.06 0.39 -0.75 4.62 4.26 2ddiA1 PHE 38 HB2 0.04 -0.04 0.05 -0.04 3.15 3.17 2ddiA1 PHE 38 HB3 0.10 0.13 -0.28 -0.04 3.06 2.96 2ddiA1 PHE 38 HD2 -0.01 0.04 -0.43 -0.04 7.28 6.84 2ddiA1 PHE 38 HE2 0.06 0.10 -0.22 -0.04 7.38 7.28 2ddiA1 PHE 38 HZ -0.13 0.02 0.01 -0.04 7.32 7.17 2ddiA1 VAL 39 H 0.08 0.17 0.10 -0.55 8.24 8.04 2ddiA1 VAL 39 HA -0.12 0.12 0.75 -0.75 4.13 4.12 2ddiA1 VAL 39 HB -0.14 -0.02 0.09 -0.04 2.12 2.01 2ddiA1 VAL 39 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.69 2ddiA1 VAL 39 HG23 -0.15 -0.00 -0.05 -0.04 0.95 0.71 2ddiA1 TYR 40 H -0.06 0.58 0.31 -0.55 8.29 8.57 2ddiA1 TYR 40 HA 0.06 0.17 0.82 -0.75 4.56 4.87 2ddiA1 TYR 40 HB2 -0.61 0.02 -0.01 -0.04 3.06 2.42 2ddiA1 TYR 40 HB3 -0.36 0.18 0.08 -0.04 2.98 2.83 2ddiA1 TYR 40 HD2 0.05 0.18 0.09 -0.04 7.15 7.42 2ddiA1 TYR 40 HE2 0.04 0.10 -0.07 -0.04 6.85 6.88 2ddiA1 GLY 41 H -0.77 0.52 0.32 -0.55 8.43 7.95 2ddiA1 GLY 41 HA2 -0.18 0.39 0.90 -0.51 4.01 4.61 2ddiA1 GLY 41 HA3 -0.17 0.01 0.23 -0.51 4.01 3.57 2ddiA1 GLY 42 H -2.11 0.15 0.06 -0.55 8.43 5.98 2ddiA1 GLY 42 HA2 -0.16 0.03 0.29 -0.51 4.01 3.66 2ddiA1 GLY 42 HA3 -0.21 0.06 0.33 -0.51 4.01 3.68 2ddiA1 CYS 43 H -0.28 0.07 -0.56 -0.55 8.50 7.19 2ddiA1 CYS 43 HA 0.02 0.17 0.64 -0.75 4.58 4.65 2ddiA1 CYS 43 HB2 -0.01 -0.09 0.18 -0.04 2.97 3.00 2ddiA1 CYS 43 HB3 -0.06 0.06 -0.02 -0.04 2.97 2.91 2ddiA1 GLU 44 H 0.04 0.07 0.11 -0.55 8.60 8.28 2ddiA1 GLU 44 HA 0.09 0.03 0.37 -0.75 4.29 4.03 2ddiA1 GLU 44 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 2ddiA1 GLU 44 HB3 0.06 0.05 0.01 -0.04 1.99 2.08 2ddiA1 GLU 44 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddiA1 GLU 44 HG3 0.04 0.03 0.10 -0.04 2.34 2.47 2ddiA1 GLY 45 H 0.11 0.31 0.23 -0.55 8.43 8.53 2ddiA1 GLY 45 HA2 0.16 0.00 0.45 -0.51 4.01 4.11 2ddiA1 GLY 45 HA3 0.27 0.17 0.18 -0.51 4.01 4.12 2ddiA1 ASN 46 H 0.07 0.13 0.13 -0.55 8.53 8.31 2ddiA1 ASN 46 HA 0.01 0.17 0.73 -0.75 4.76 4.92 2ddiA1 ASN 46 HB2 -0.02 0.07 0.02 -0.04 2.88 2.91 2ddiA1 ASN 46 HB3 -0.01 -0.10 0.16 -0.04 2.79 2.80 2ddiA1 ASN 46 HD21 -0.01 0.55 0.04 -0.04 7.03 7.56 2ddiA1 ASN 46 HD22 0.01 -0.07 -0.09 -0.04 7.74 7.55 2ddiA1 GLY 47 H -0.02 0.15 0.14 -0.55 8.43 8.16 2ddiA1 GLY 47 HA2 -0.10 0.14 0.27 -0.51 4.01 3.80 2ddiA1 GLY 47 HA3 -0.05 -0.01 0.32 -0.51 4.01 3.76 2ddiA1 ASN 48 H -0.06 0.07 -0.45 -0.55 8.53 7.54 2ddiA1 ASN 48 HA -0.03 0.00 0.53 -0.75 4.76 4.51 2ddiA1 ASN 48 HB2 0.02 0.25 -0.04 -0.04 2.88 3.07 2ddiA1 ASN 48 HB3 -0.08 -0.00 0.01 -0.04 2.79 2.68 2ddiA1 ASN 48 HD21 0.02 0.71 0.06 -0.04 7.03 7.78 2ddiA1 ASN 48 HD22 0.10 0.34 0.17 -0.04 7.74 8.30 2ddiA1 ASN 49 H -0.60 0.52 -0.04 -0.55 8.53 7.87 2ddiA1 ASN 49 HA 0.07 0.16 0.70 -0.75 4.76 4.94 2ddiA1 ASN 49 HB2 -0.20 0.12 -0.27 -0.04 2.88 2.48 2ddiA1 ASN 49 HB3 -0.32 -0.02 0.02 -0.04 2.79 2.43 2ddiA1 ASN 49 HD21 -0.94 0.05 -0.04 -0.04 7.03 6.06 2ddiA1 ASN 49 HD22 -1.97 -0.07 -0.05 -0.04 7.74 5.61 2ddiA1 PHE 50 H 0.19 0.70 0.30 -0.55 8.34 8.97 2ddiA1 PHE 50 HA -0.36 0.18 0.86 -0.75 4.62 4.54 2ddiA1 PHE 50 HB2 0.19 0.06 -0.12 -0.04 3.15 3.24 2ddiA1 PHE 50 HB3 0.03 -0.17 -0.04 -0.04 3.06 2.83 2ddiA1 PHE 50 HD2 0.04 0.00 -0.21 -0.04 7.28 7.07 2ddiA1 PHE 50 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 2ddiA1 PHE 50 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 2ddiA1 HIS 51 H -0.04 0.10 0.15 -0.55 8.41 8.08 2ddiA1 HIS 51 HA 0.16 0.21 0.40 -0.75 4.63 4.65 2ddiA1 HIS 51 HB2 0.08 -0.08 0.03 -0.04 3.26 3.25 2ddiA1 HIS 51 HB3 0.08 0.05 0.10 -0.04 3.20 3.39 2ddiA1 HIS 51 HD2 0.14 -0.07 0.07 -0.04 6.97 7.06 2ddiA1 HIS 51 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 2ddiA1 SER 52 H 0.13 0.11 -0.06 -0.55 8.46 8.09 2ddiA1 SER 52 HA -0.37 0.24 0.55 -0.75 4.49 4.15 2ddiA1 SER 52 HB2 -0.24 -0.15 0.05 -0.04 3.95 3.57 2ddiA1 SER 52 HB3 -0.03 0.27 -0.13 -0.04 3.93 4.00 2ddiA1 ARG 53 H -1.13 0.22 0.08 -0.55 8.46 7.07 2ddiA1 ARG 53 HA -1.26 0.14 0.41 -0.75 4.34 2.88 2ddiA1 ARG 53 HB2 -1.90 0.09 0.06 -0.04 1.90 0.10 2ddiA1 ARG 53 HB3 -0.65 -0.06 0.11 -0.04 1.80 1.16 2ddiA1 ARG 53 HG2 -0.29 0.05 -0.03 -0.04 1.67 1.37 2ddiA1 ARG 53 HG3 -0.31 -0.01 -0.23 -0.04 1.67 1.07 2ddiA1 ARG 53 HD2 -0.26 -0.10 -0.00 -0.04 3.22 2.82 2ddiA1 ARG 53 HD3 -0.06 0.10 -0.05 -0.04 3.22 3.17 2ddiA1 GLU 54 H -0.37 0.07 -0.09 -0.55 8.60 7.66 2ddiA1 GLU 54 HA -0.15 0.15 0.35 -0.75 4.29 3.89 2ddiA1 GLU 54 HB2 -0.13 0.10 0.09 -0.04 2.09 2.11 2ddiA1 GLU 54 HB3 -0.15 -0.07 0.10 -0.04 1.99 1.83 2ddiA1 GLU 54 HG2 -0.05 0.04 -0.17 -0.04 2.34 2.12 2ddiA1 GLU 54 HG3 -0.06 0.09 -0.01 -0.04 2.34 2.32 2ddiA1 SER 55 H -0.07 0.11 -0.13 -0.55 8.46 7.83 2ddiA1 SER 55 HA 0.01 0.11 0.14 -0.75 4.49 4.00 2ddiA1 SER 55 HB2 0.32 0.11 0.03 -0.04 3.95 4.37 2ddiA1 SER 55 HB3 0.16 0.06 0.06 -0.04 3.93 4.16 2ddiA1 CYS 56 H -0.18 0.24 -0.68 -0.55 8.50 7.33 2ddiA1 CYS 56 HA -1.51 0.07 0.56 -0.75 4.58 2.95 2ddiA1 CYS 56 HB2 -0.01 0.08 -0.02 -0.04 2.97 2.97 2ddiA1 CYS 56 HB3 -0.14 0.17 0.04 -0.04 2.97 3.00 2ddiA1 GLU 57 H -0.18 0.53 0.03 -0.55 8.60 8.44 2ddiA1 GLU 57 HA -0.04 0.20 0.57 -0.75 4.29 4.27 2ddiA1 GLU 57 HB2 -0.08 0.04 0.09 -0.04 2.09 2.10 2ddiA1 GLU 57 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 2ddiA1 GLU 57 HG2 0.12 0.14 0.04 -0.04 2.34 2.60 2ddiA1 GLU 57 HG3 0.03 -0.08 -0.04 -0.04 2.34 2.21 2ddiA1 ASP 58 H -0.12 0.56 -0.19 -0.55 8.40 8.11 2ddiA1 ASP 58 HA -0.06 0.03 0.39 -0.75 4.63 4.24 2ddiA1 ASP 58 HB2 -0.05 -0.06 -0.06 -0.04 2.71 2.50 2ddiA1 ASP 58 HB3 -0.05 0.01 0.00 -0.04 2.70 2.62 2ddiA1 ALA 59 H -0.22 0.29 -0.39 -0.55 8.40 7.53 2ddiA1 ALA 59 HA -0.04 0.00 0.39 -0.75 4.34 3.94 2ddiA1 ALA 59 HB3 -0.16 -0.01 0.11 -0.04 1.41 1.31 2ddiA1 CYS 60 H -0.26 0.42 -0.24 -0.55 8.50 7.87 2ddiA1 CYS 60 HA -0.22 0.15 0.75 -0.75 4.58 4.51 2ddiA1 CYS 60 HB2 -0.82 -0.03 0.05 -0.04 2.97 2.13 2ddiA1 CYS 60 HB3 -1.04 -0.01 0.03 -0.04 2.97 1.91 2ddiA1 PRO 61 HA -0.01 0.07 0.41 -0.51 4.44 4.39 2ddiA1 PRO 61 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 2ddiA1 PRO 61 HB3 -0.04 0.07 0.04 -0.04 2.02 2.06 2ddiA1 PRO 61 HG2 -0.03 -0.07 -0.08 -0.04 2.03 1.81 2ddiA1 PRO 61 HG3 -0.04 0.02 -0.01 -0.04 2.03 1.96 2ddiA1 PRO 61 HD2 -0.08 0.01 0.03 -0.04 3.68 3.60 2ddiA1 PRO 61 HD3 -0.09 0.32 -0.43 -0.04 3.65 3.41 2ddiA1 VAL 62 H 0.03 0.13 0.19 -0.55 8.24 8.05 2ddiA1 VAL 62 HA 0.08 0.18 0.91 -0.75 4.13 4.55 2ddiA1 VAL 62 HB 0.07 -0.05 0.02 -0.04 2.12 2.12 2ddiA1 VAL 62 HG13 0.20 0.03 0.07 -0.04 0.97 1.23 2ddiA1 VAL 62 HG23 0.10 0.02 0.07 -0.04 0.95 1.10 2ddiA1 VAL 63 H 0.11 0.31 0.19 -0.55 8.24 8.30 2ddiA1 VAL 63 HA 0.00 0.13 0.66 -0.75 4.13 4.16 2ddiA1 VAL 63 HB -0.03 0.03 -0.01 -0.04 2.12 2.07 2ddiA1 VAL 63 HG13 -0.14 0.02 0.09 -0.04 0.97 0.89 2ddiA1 VAL 63 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.67 2ddiA1 ASP 64 H -0.07 0.12 0.12 -0.55 8.40 8.02 2ddiA1 ASP 64 HA 0.05 0.09 0.54 -0.75 4.63 4.55 2ddiA1 ASP 64 HB2 0.04 0.03 0.11 -0.04 2.71 2.84 2ddiA1 ASP 64 HB3 -0.07 -0.00 0.10 -0.04 2.70 2.69 2ddiA1 HIS 65 H 0.18 0.13 0.12 -0.55 8.41 8.29 2ddiA1 HIS 65 HA 0.07 0.12 0.34 -0.75 4.63 4.41 2ddiA1 HIS 65 HB2 0.07 -0.02 0.22 -0.04 3.26 3.49 2ddiA1 HIS 65 HB3 0.11 0.04 0.13 -0.04 3.20 3.44 2ddiA1 HIS 65 HD2 0.07 0.04 0.04 -0.04 6.97 7.08 2ddiA1 HIS 65 HE1 0.03 -0.01 0.08 -0.04 7.75 7.81 2ddiA1 HIS 66 H 0.15 0.65 0.17 -0.55 8.41 8.84 2ddiA1 HIS 66 HA 0.09 0.07 0.51 -0.75 4.63 4.55 2ddiA1 HIS 66 HB2 0.07 0.01 0.19 -0.04 3.26 3.49 2ddiA1 HIS 66 HB3 0.04 0.02 0.09 -0.04 3.20 3.30 2ddiA1 HIS 66 HD2 0.04 -0.00 0.02 -0.04 6.97 6.98 2ddiA1 HIS 66 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 2ddiA1 HIS 67 H 0.27 0.59 -0.10 -0.55 8.41 8.62 2ddiA1 HIS 67 HA -0.31 -0.07 0.21 -0.75 4.63 3.71 2ddiA1 HIS 67 HB2 -1.02 0.13 -0.00 -0.04 3.26 2.32 2ddiA1 HIS 67 HB3 -0.25 0.02 0.07 -0.04 3.20 3.00 2ddiA1 HIS 67 HD2 -0.04 0.00 0.13 -0.04 6.97 7.02 2ddiA1 HIS 67 HE1 -0.10 -0.06 0.03 -0.04 7.75 7.57 2ddiA1 HIS 68 H -0.29 0.16 0.31 -0.55 8.41 8.04 2ddiA1 HIS 68 HA -0.09 0.09 0.72 -0.75 4.63 4.59 2ddiA1 HIS 68 HB2 0.02 -0.04 0.06 -0.04 3.26 3.26 2ddiA1 HIS 68 HB3 0.01 0.00 0.14 -0.04 3.20 3.32 2ddiA1 HIS 68 HD2 0.06 0.03 0.10 -0.04 6.97 7.12 2ddiA1 HIS 68 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.75 2ddiA1 HIS 69 H -0.16 -0.02 -0.07 -0.55 8.41 7.62 2ddiA1 HIS 69 HA 0.12 0.05 0.53 -0.75 4.63 4.57 2ddiA1 HIS 69 HB2 0.06 0.03 0.05 -0.04 3.26 3.37 2ddiA1 HIS 69 HB3 -0.02 -0.02 0.03 -0.04 3.20 3.16 2ddiA1 HIS 69 HD2 0.11 0.12 -0.22 -0.04 6.97 6.93 2ddiA1 HIS 69 HE1 -0.09 -0.18 -0.11 -0.04 7.75 7.33 2ddiA1 HIS 70 H 0.31 0.11 0.02 -0.55 8.41 8.30 2ddiA1 HIS 70 HA 0.09 0.09 0.14 -0.75 4.63 4.20 2ddiA1 HIS 70 HB2 0.08 -0.00 0.07 -0.04 3.26 3.37 2ddiA1 HIS 70 HB3 0.14 0.04 0.07 -0.04 3.20 3.41 2ddiA1 HIS 70 HD2 0.05 -0.01 0.02 -0.04 6.97 6.97 2ddiA1 HIS 70 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73