============================================================================= 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 -15.272 -4.417 -2.116 -99.200 -91.000 TRP 22 1.040 4.599 18.356 -5.465 -99.200 -91.000 TRP6 22 1.020 2.256 17.972 -5.844 -99.200 -91.000 TRP 26 1.040 7.521 3.542 -0.453 -99.200 -91.000 TRP6 26 1.020 8.454 2.217 -2.213 -99.200 -91.000 TYR 28 0.840 -0.494 -4.930 -3.323 -99.200 -91.000 HIS 36 0.900 3.041 2.753 -7.525 -99.200 -91.000 PHE 38 1.000 1.085 7.584 -3.129 -99.200 -91.000 TYR 40 0.840 -0.439 12.025 1.149 -99.200 -91.000 PHE 50 1.000 0.191 0.320 2.604 -99.200 -91.000 HIS 51 0.900 3.005 3.930 7.273 -99.200 -91.000 HIS 65 0.900 5.570 -9.679 -3.642 -99.200 -91.000 HIS 66 0.900 13.628 -15.255 0.370 -99.200 -91.000 HIS 67 0.900 8.208 -9.721 3.516 -99.200 -91.000 HIS 68 0.900 7.279 -14.460 8.527 -99.200 -91.000 HIS 69 0.900 1.680 -10.904 5.964 -99.200 -91.000 HIS 70 0.900 3.266 -9.732 12.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA13 GLU 1 HA 0.02 -0.14 0.22 -0.75 4.29 3.64 2ddiA13 GLU 1 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 2ddiA13 GLU 1 HB3 0.02 -0.00 0.13 -0.04 1.99 2.10 2ddiA13 GLU 1 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 2ddiA13 GLU 1 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 2ddiA13 ALA 2 H 0.03 0.04 0.15 -0.55 8.40 8.07 2ddiA13 ALA 2 HA 0.03 0.04 0.25 -0.75 4.34 3.92 2ddiA13 ALA 2 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 2ddiA13 GLU 3 H 0.04 -0.18 0.23 -0.55 8.60 8.15 2ddiA13 GLU 3 HA 0.05 0.26 0.82 -0.75 4.29 4.66 2ddiA13 GLU 3 HB2 0.04 -0.02 -0.09 -0.04 2.09 1.98 2ddiA13 GLU 3 HB3 0.05 0.07 -0.00 -0.04 1.99 2.06 2ddiA13 GLU 3 HG2 0.03 0.07 -0.10 -0.04 2.34 2.31 2ddiA13 GLU 3 HG3 0.03 0.14 -0.31 -0.04 2.34 2.16 2ddiA13 ALA 4 H 0.05 -0.23 0.20 -0.55 8.40 7.87 2ddiA13 ALA 4 HA 0.06 0.33 0.72 -0.75 4.34 4.70 2ddiA13 ALA 4 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2ddiA13 GLU 5 H 0.06 -0.19 -0.01 -0.55 8.60 7.92 2ddiA13 GLU 5 HA 0.07 0.11 0.30 -0.75 4.29 4.01 2ddiA13 GLU 5 HB2 0.08 -0.02 -0.01 -0.04 2.09 2.10 2ddiA13 GLU 5 HB3 0.08 0.06 -0.05 -0.04 1.99 2.05 2ddiA13 GLU 5 HG2 0.04 0.12 -0.08 -0.04 2.34 2.37 2ddiA13 GLU 5 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 2ddiA13 PHE 6 H 0.13 0.11 -0.27 -0.55 8.34 7.76 2ddiA13 PHE 6 HA 0.01 0.15 0.67 -0.75 4.62 4.69 2ddiA13 PHE 6 HB2 0.01 0.08 -0.28 -0.04 3.15 2.92 2ddiA13 PHE 6 HB3 0.00 -0.05 -0.05 -0.04 3.06 2.93 2ddiA13 PHE 6 HD2 0.00 0.02 -0.08 -0.04 7.28 7.19 2ddiA13 PHE 6 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 2ddiA13 PHE 6 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.20 2ddiA13 THR 7 H -0.48 0.51 0.16 -0.55 8.28 7.91 2ddiA13 THR 7 HA -0.50 0.03 0.19 -0.75 4.39 3.35 2ddiA13 THR 7 HB -0.11 0.03 -0.12 -0.04 4.32 4.09 2ddiA13 THR 7 HG23 -0.12 0.02 0.10 -0.04 1.22 1.17 2ddiA13 ASP 8 H -0.18 0.14 0.11 -0.55 8.40 7.92 2ddiA13 ASP 8 HA -0.13 0.10 0.52 -0.75 4.63 4.37 2ddiA13 ASP 8 HB2 -0.09 0.09 0.14 -0.04 2.71 2.81 2ddiA13 ASP 8 HB3 -0.11 0.03 0.07 -0.04 2.70 2.64 2ddiA13 ALA 9 H -0.05 0.16 0.14 -0.55 8.40 8.11 2ddiA13 ALA 9 HA -0.03 0.10 0.32 -0.75 4.34 3.98 2ddiA13 ALA 9 HB3 -0.02 0.00 -0.11 -0.04 1.41 1.24 2ddiA13 CYS 10 H 0.02 -0.01 -0.44 -0.55 8.50 7.52 2ddiA13 CYS 10 HA 0.22 0.01 0.31 -0.75 4.58 4.37 2ddiA13 CYS 10 HB2 -0.32 0.02 0.02 -0.04 2.97 2.65 2ddiA13 CYS 10 HB3 0.03 -0.04 0.03 -0.04 2.97 2.95 2ddiA13 VAL 11 H -0.06 0.39 -0.43 -0.55 8.24 7.59 2ddiA13 VAL 11 HA 0.12 0.03 0.48 -0.75 4.13 4.00 2ddiA13 VAL 11 HB -0.07 0.07 -0.12 -0.04 2.12 1.97 2ddiA13 VAL 11 HG13 0.02 0.09 -0.30 -0.04 0.97 0.73 2ddiA13 VAL 11 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.76 2ddiA13 LEU 12 H 0.00 0.18 -0.27 -0.55 8.37 7.73 2ddiA13 LEU 12 HA 0.02 0.19 0.37 -0.75 4.35 4.18 2ddiA13 LEU 12 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 2ddiA13 LEU 12 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.73 2ddiA13 LEU 12 HG -0.00 0.10 -0.12 -0.04 1.64 1.57 2ddiA13 LEU 12 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2ddiA13 LEU 12 HD23 0.00 -0.07 0.05 -0.04 0.89 0.83 2ddiA13 PRO 13 HA -0.00 0.06 0.46 -0.51 4.44 4.45 2ddiA13 PRO 13 HB2 0.00 0.00 -0.00 -0.04 2.28 2.24 2ddiA13 PRO 13 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 2ddiA13 PRO 13 HG2 0.02 -0.02 0.07 -0.04 2.03 2.05 2ddiA13 PRO 13 HG3 0.02 -0.02 0.12 -0.04 2.03 2.12 2ddiA13 PRO 13 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2ddiA13 PRO 13 HD3 0.03 0.38 0.30 -0.04 3.65 4.31 2ddiA13 ALA 14 H -0.08 0.07 0.19 -0.55 8.40 8.03 2ddiA13 ALA 14 HA -0.20 0.11 0.58 -0.75 4.34 4.07 2ddiA13 ALA 14 HB3 -0.72 0.02 0.01 -0.04 1.41 0.67 2ddiA13 VAL 15 H -0.01 0.30 0.22 -0.55 8.24 8.20 2ddiA13 VAL 15 HA 0.08 0.14 0.77 -0.75 4.13 4.35 2ddiA13 VAL 15 HB 0.10 -0.15 0.08 -0.04 2.12 2.11 2ddiA13 VAL 15 HG13 0.12 0.01 -0.12 -0.04 0.97 0.94 2ddiA13 VAL 15 HG23 0.04 0.04 -0.20 -0.04 0.95 0.78 2ddiA13 GLN 16 H 0.17 0.11 0.15 -0.55 8.47 8.35 2ddiA13 GLN 16 HA 0.45 0.18 0.73 -0.75 4.36 4.97 2ddiA13 GLN 16 HB2 0.20 -0.00 0.17 -0.04 2.15 2.48 2ddiA13 GLN 16 HB3 0.26 0.03 -0.02 -0.04 2.02 2.25 2ddiA13 GLN 16 HG2 0.25 0.04 0.04 -0.04 2.40 2.69 2ddiA13 GLN 16 HG3 0.10 -0.06 0.09 -0.04 2.39 2.48 2ddiA13 GLN 16 HE21 -0.17 0.05 -0.03 -0.04 6.97 6.78 2ddiA13 GLN 16 HE22 -0.48 -0.05 -0.02 -0.04 7.69 7.10 2ddiA13 GLY 17 H 0.18 0.11 0.15 -0.55 8.43 8.32 2ddiA13 GLY 17 HA2 0.13 0.09 0.32 -0.51 4.01 4.03 2ddiA13 GLY 17 HA3 0.09 0.16 0.74 -0.51 4.01 4.50 2ddiA13 PRO 18 HA 0.06 0.12 0.52 -0.51 4.44 4.64 2ddiA13 PRO 18 HB2 0.01 0.02 0.04 -0.04 2.28 2.32 2ddiA13 PRO 18 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2ddiA13 PRO 18 HG2 -0.00 -0.01 0.01 -0.04 2.03 2.00 2ddiA13 PRO 18 HG3 0.02 0.01 0.05 -0.04 2.03 2.08 2ddiA13 PRO 18 HD2 0.03 0.15 0.17 -0.04 3.68 4.00 2ddiA13 PRO 18 HD3 0.06 0.12 0.13 -0.04 3.65 3.91 2ddiA13 CYS 19 H -0.04 0.01 -0.27 -0.55 8.50 7.65 2ddiA13 CYS 19 HA -0.14 0.09 0.49 -0.75 4.58 4.27 2ddiA13 CYS 19 HB2 -0.22 0.11 0.11 -0.04 2.97 2.92 2ddiA13 CYS 19 HB3 -0.28 -0.13 0.22 -0.04 2.97 2.73 2ddiA13 ARG 20 H -0.40 0.07 0.17 -0.55 8.46 7.76 2ddiA13 ARG 20 HA -0.97 0.22 0.75 -0.75 4.34 3.59 2ddiA13 ARG 20 HB2 -0.25 -0.04 0.03 -0.04 1.90 1.61 2ddiA13 ARG 20 HB3 -0.25 -0.01 0.14 -0.04 1.80 1.64 2ddiA13 ARG 20 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.53 2ddiA13 ARG 20 HG3 0.01 0.07 -0.04 -0.04 1.67 1.67 2ddiA13 ARG 20 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2ddiA13 ARG 20 HD3 -0.08 0.17 -0.46 -0.04 3.22 2.81 2ddiA13 GLY 21 H -0.82 0.13 0.08 -0.55 8.43 7.28 2ddiA13 GLY 21 HA2 -0.64 0.14 0.74 -0.51 4.01 3.75 2ddiA13 GLY 21 HA3 -0.43 0.02 0.26 -0.51 4.01 3.35 2ddiA13 TRP 22 H -0.16 0.22 0.06 -0.55 7.97 7.54 2ddiA13 TRP 22 HA -0.10 0.34 0.89 -0.75 4.62 5.00 2ddiA13 TRP 22 HB2 -0.04 -0.03 0.06 -0.04 3.23 3.17 2ddiA13 TRP 22 HB3 -0.05 -0.01 -0.07 -0.04 3.23 3.06 2ddiA13 TRP 22 HD1 -0.03 -0.04 -0.06 -0.04 7.22 7.06 2ddiA13 TRP 22 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.06 2ddiA13 TRP 22 HE3 -0.07 0.08 -0.27 -0.04 7.59 7.29 2ddiA13 TRP 22 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.32 2ddiA13 TRP 22 HZ3 -0.03 -0.04 -0.25 -0.04 7.13 6.77 2ddiA13 TRP 22 HH2 -0.01 0.08 -0.01 -0.04 7.19 7.20 2ddiA13 GLU 23 H 0.09 0.84 0.22 -0.55 8.60 9.21 2ddiA13 GLU 23 HA 0.05 0.15 0.73 -0.75 4.29 4.46 2ddiA13 GLU 23 HB2 -0.03 -0.01 -0.20 -0.04 2.09 1.80 2ddiA13 GLU 23 HB3 -0.06 -0.07 -0.11 -0.04 1.99 1.70 2ddiA13 GLU 23 HG2 0.18 -0.05 -0.09 -0.04 2.34 2.35 2ddiA13 GLU 23 HG3 0.20 0.05 -0.25 -0.04 2.34 2.29 2ddiA13 PRO 24 HA -0.14 0.20 0.73 -0.51 4.44 4.72 2ddiA13 PRO 24 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 2ddiA13 PRO 24 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.03 2ddiA13 PRO 24 HG2 0.05 0.02 0.16 -0.04 2.03 2.23 2ddiA13 PRO 24 HG3 0.04 0.02 0.09 -0.04 2.03 2.13 2ddiA13 PRO 24 HD2 0.05 0.08 0.26 -0.04 3.68 4.02 2ddiA13 PRO 24 HD3 0.04 0.16 0.10 -0.04 3.65 3.92 2ddiA13 ARG 25 H -0.43 0.58 0.44 -0.55 8.46 8.49 2ddiA13 ARG 25 HA 0.03 0.19 0.72 -0.75 4.34 4.53 2ddiA13 ARG 25 HB2 -0.92 -0.01 0.03 -0.04 1.90 0.96 2ddiA13 ARG 25 HB3 -0.12 -0.02 0.18 -0.04 1.80 1.80 2ddiA13 ARG 25 HG2 0.02 -0.02 -0.50 -0.04 1.67 1.13 2ddiA13 ARG 25 HG3 -0.27 -0.05 -0.08 -0.04 1.67 1.24 2ddiA13 ARG 25 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 2ddiA13 ARG 25 HD3 0.09 0.12 0.16 -0.04 3.22 3.55 2ddiA13 TRP 26 H 0.31 0.50 0.24 -0.55 7.97 8.48 2ddiA13 TRP 26 HA 0.21 0.26 0.85 -0.75 4.62 5.18 2ddiA13 TRP 26 HB2 0.14 -0.13 -0.30 -0.04 3.23 2.90 2ddiA13 TRP 26 HB3 0.09 0.03 -0.29 -0.04 3.23 3.02 2ddiA13 TRP 26 HD1 0.05 0.13 -0.55 -0.04 7.22 6.81 2ddiA13 TRP 26 HE1 0.04 0.07 -0.14 -0.04 10.20 10.12 2ddiA13 TRP 26 HE3 0.01 0.04 -0.45 -0.04 7.59 7.16 2ddiA13 TRP 26 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 2ddiA13 TRP 26 HZ3 0.03 0.26 -0.18 -0.04 7.13 7.21 2ddiA13 TRP 26 HH2 0.03 0.04 -0.01 -0.04 7.19 7.21 2ddiA13 ALA 27 H 0.05 0.77 0.25 -0.55 8.40 8.91 2ddiA13 ALA 27 HA 0.32 0.04 0.59 -0.75 4.34 4.54 2ddiA13 ALA 27 HB3 -0.44 0.09 -0.03 -0.04 1.41 0.98 2ddiA13 TYR 28 H 0.23 0.17 0.10 -0.55 8.29 8.23 2ddiA13 TYR 28 HA -0.04 0.03 0.62 -0.75 4.56 4.41 2ddiA13 TYR 28 HB2 -0.21 -0.10 0.00 -0.04 3.06 2.71 2ddiA13 TYR 28 HB3 -0.02 0.15 0.18 -0.04 2.98 3.25 2ddiA13 TYR 28 HD2 -0.08 0.11 -0.32 -0.04 7.15 6.82 2ddiA13 TYR 28 HE2 -0.03 0.07 -0.18 -0.04 6.85 6.68 2ddiA13 SER 29 H -0.42 0.61 0.18 -0.55 8.46 8.28 2ddiA13 SER 29 HA 0.06 0.28 0.64 -0.75 4.49 4.72 2ddiA13 SER 29 HB2 0.09 0.13 0.16 -0.04 3.95 4.29 2ddiA13 SER 29 HB3 0.05 -0.15 0.04 -0.04 3.93 3.83 2ddiA13 PRO 30 HA 0.13 0.10 0.47 -0.51 4.44 4.63 2ddiA13 PRO 30 HB2 0.11 0.03 0.03 -0.04 2.28 2.40 2ddiA13 PRO 30 HB3 0.26 0.04 0.09 -0.04 2.02 2.37 2ddiA13 PRO 30 HG2 0.08 -0.18 -0.08 -0.04 2.03 1.81 2ddiA13 PRO 30 HG3 0.12 0.18 0.19 -0.04 2.03 2.47 2ddiA13 PRO 30 HD2 0.09 0.09 0.19 -0.04 3.68 4.01 2ddiA13 PRO 30 HD3 0.27 0.35 0.05 -0.04 3.65 4.27 2ddiA13 LEU 31 H 0.03 0.20 -0.09 -0.55 8.37 7.97 2ddiA13 LEU 31 HA 0.01 0.09 0.34 -0.75 4.35 4.04 2ddiA13 LEU 31 HB2 0.01 -0.00 0.04 -0.04 1.64 1.65 2ddiA13 LEU 31 HB3 0.00 0.05 -0.00 -0.04 1.64 1.65 2ddiA13 LEU 31 HG 0.03 -0.09 -0.01 -0.04 1.64 1.53 2ddiA13 LEU 31 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 2ddiA13 LEU 31 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 2ddiA13 LEU 32 H -0.04 0.10 -0.67 -0.55 8.37 7.22 2ddiA13 LEU 32 HA -0.03 0.15 0.73 -0.75 4.35 4.45 2ddiA13 LEU 32 HB2 -0.02 0.06 0.04 -0.04 1.64 1.68 2ddiA13 LEU 32 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 2ddiA13 LEU 32 HG -0.03 -0.07 -0.20 -0.04 1.64 1.30 2ddiA13 LEU 32 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2ddiA13 LEU 32 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.82 2ddiA13 GLN 33 H -0.06 0.17 -0.37 -0.55 8.47 7.67 2ddiA13 GLN 33 HA -0.06 0.00 0.38 -0.75 4.36 3.92 2ddiA13 GLN 33 HB2 0.02 0.04 -0.03 -0.04 2.15 2.14 2ddiA13 GLN 33 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 2ddiA13 GLN 33 HG2 0.13 0.01 0.12 -0.04 2.40 2.62 2ddiA13 GLN 33 HG3 0.08 -0.02 0.08 -0.04 2.39 2.49 2ddiA13 GLN 33 HE21 0.04 0.03 0.02 -0.04 6.97 7.01 2ddiA13 GLN 33 HE22 0.06 -0.05 0.03 -0.04 7.69 7.69 2ddiA13 GLN 34 H -0.33 0.46 -0.13 -0.55 8.47 7.93 2ddiA13 GLN 34 HA -0.05 0.08 0.60 -0.75 4.36 4.23 2ddiA13 GLN 34 HB2 -0.08 0.21 -0.46 -0.04 2.15 1.78 2ddiA13 GLN 34 HB3 -0.03 -0.03 -0.22 -0.04 2.02 1.70 2ddiA13 GLN 34 HG2 0.03 -0.03 0.10 -0.04 2.40 2.45 2ddiA13 GLN 34 HG3 -0.07 -0.00 0.11 -0.04 2.39 2.39 2ddiA13 GLN 34 HE21 -0.07 0.17 -0.05 -0.04 6.97 6.98 2ddiA13 GLN 34 HE22 -0.04 -0.07 -0.01 -0.04 7.69 7.52 2ddiA13 CYS 35 H 0.01 0.15 0.15 -0.55 8.50 8.27 2ddiA13 CYS 35 HA -0.04 0.23 0.98 -0.75 4.58 5.00 2ddiA13 CYS 35 HB2 0.11 -0.04 0.03 -0.04 2.97 3.03 2ddiA13 CYS 35 HB3 0.30 0.02 -0.17 -0.04 2.97 3.09 2ddiA13 HIS 36 H -0.12 0.73 0.35 -0.55 8.41 8.83 2ddiA13 HIS 36 HA 0.16 0.12 0.84 -0.75 4.63 5.00 2ddiA13 HIS 36 HB2 -0.07 0.04 0.10 -0.04 3.26 3.29 2ddiA13 HIS 36 HB3 0.01 -0.02 -0.14 -0.04 3.20 3.00 2ddiA13 HIS 36 HD2 -0.04 -0.02 -0.07 -0.04 6.97 6.80 2ddiA13 HIS 36 HE1 -0.13 -0.07 -0.08 -0.04 7.75 7.43 2ddiA13 PRO 37 HA -1.26 0.20 0.78 -0.51 4.44 3.64 2ddiA13 PRO 37 HB2 -0.47 0.02 -0.00 -0.04 2.28 1.78 2ddiA13 PRO 37 HB3 -1.35 -0.00 0.08 -0.04 2.02 0.71 2ddiA13 PRO 37 HG2 -0.30 0.03 0.04 -0.04 2.03 1.75 2ddiA13 PRO 37 HG3 -0.70 -0.00 0.06 -0.04 2.03 1.34 2ddiA13 PRO 37 HD2 -0.17 0.11 0.20 -0.04 3.68 3.78 2ddiA13 PRO 37 HD3 -0.37 0.12 0.22 -0.04 3.65 3.57 2ddiA13 PHE 38 H -0.27 0.60 0.36 -0.55 8.34 8.47 2ddiA13 PHE 38 HA -0.07 0.06 0.37 -0.75 4.62 4.24 2ddiA13 PHE 38 HB2 0.03 -0.04 0.02 -0.04 3.15 3.13 2ddiA13 PHE 38 HB3 0.07 0.13 -0.24 -0.04 3.06 2.97 2ddiA13 PHE 38 HD2 -0.02 0.05 -0.46 -0.04 7.28 6.82 2ddiA13 PHE 38 HE2 0.09 0.16 -0.23 -0.04 7.38 7.36 2ddiA13 PHE 38 HZ -0.10 0.05 -0.00 -0.04 7.32 7.23 2ddiA13 VAL 39 H 0.11 0.18 0.08 -0.55 8.24 8.06 2ddiA13 VAL 39 HA -0.07 0.11 0.74 -0.75 4.13 4.15 2ddiA13 VAL 39 HB -0.14 -0.03 0.14 -0.04 2.12 2.05 2ddiA13 VAL 39 HG13 -0.23 0.00 -0.13 -0.04 0.97 0.57 2ddiA13 VAL 39 HG23 -0.15 -0.00 -0.07 -0.04 0.95 0.69 2ddiA13 TYR 40 H -0.06 0.61 0.32 -0.55 8.29 8.61 2ddiA13 TYR 40 HA 0.11 0.20 0.93 -0.75 4.56 5.05 2ddiA13 TYR 40 HB2 -0.74 0.01 0.05 -0.04 3.06 2.33 2ddiA13 TYR 40 HB3 -0.36 0.19 0.15 -0.04 2.98 2.91 2ddiA13 TYR 40 HD2 0.06 0.15 0.08 -0.04 7.15 7.40 2ddiA13 TYR 40 HE2 0.05 0.07 -0.07 -0.04 6.85 6.85 2ddiA13 GLY 41 H -0.44 0.74 0.26 -0.55 8.43 8.44 2ddiA13 GLY 41 HA2 -0.12 0.41 0.66 -0.51 4.01 4.45 2ddiA13 GLY 41 HA3 -0.16 -0.03 0.17 -0.51 4.01 3.48 2ddiA13 GLY 42 H -1.94 0.16 -0.11 -0.55 8.43 5.99 2ddiA13 GLY 42 HA2 -0.24 0.03 0.25 -0.51 4.01 3.54 2ddiA13 GLY 42 HA3 -0.23 0.05 0.27 -0.51 4.01 3.58 2ddiA13 CYS 43 H -0.31 0.06 -0.78 -0.55 8.50 6.92 2ddiA13 CYS 43 HA 0.01 0.16 0.60 -0.75 4.58 4.60 2ddiA13 CYS 43 HB2 -0.03 -0.05 0.16 -0.04 2.97 3.01 2ddiA13 CYS 43 HB3 -0.08 0.05 -0.04 -0.04 2.97 2.86 2ddiA13 GLU 44 H 0.03 0.07 0.11 -0.55 8.60 8.26 2ddiA13 GLU 44 HA 0.10 0.04 0.38 -0.75 4.29 4.05 2ddiA13 GLU 44 HB2 0.05 -0.04 0.08 -0.04 2.09 2.14 2ddiA13 GLU 44 HB3 0.06 0.05 0.03 -0.04 1.99 2.10 2ddiA13 GLU 44 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddiA13 GLU 44 HG3 0.04 0.03 0.10 -0.04 2.34 2.47 2ddiA13 GLY 45 H 0.13 0.33 0.25 -0.55 8.43 8.59 2ddiA13 GLY 45 HA2 0.18 -0.01 0.41 -0.51 4.01 4.07 2ddiA13 GLY 45 HA3 0.34 0.18 0.21 -0.51 4.01 4.24 2ddiA13 ASN 46 H 0.11 0.18 0.14 -0.55 8.53 8.42 2ddiA13 ASN 46 HA 0.03 0.16 0.65 -0.75 4.76 4.85 2ddiA13 ASN 46 HB2 -0.00 0.07 0.05 -0.04 2.88 2.95 2ddiA13 ASN 46 HB3 0.00 -0.11 0.17 -0.04 2.79 2.81 2ddiA13 ASN 46 HD21 -0.00 0.47 0.02 -0.04 7.03 7.48 2ddiA13 ASN 46 HD22 0.02 -0.07 -0.10 -0.04 7.74 7.55 2ddiA13 GLY 47 H -0.01 0.16 0.16 -0.55 8.43 8.19 2ddiA13 GLY 47 HA2 -0.07 0.14 0.31 -0.51 4.01 3.88 2ddiA13 GLY 47 HA3 -0.05 -0.01 0.33 -0.51 4.01 3.77 2ddiA13 ASN 48 H -0.04 0.06 -0.40 -0.55 8.53 7.61 2ddiA13 ASN 48 HA -0.02 -0.02 0.47 -0.75 4.76 4.44 2ddiA13 ASN 48 HB2 0.01 0.25 0.06 -0.04 2.88 3.16 2ddiA13 ASN 48 HB3 -0.06 -0.04 0.07 -0.04 2.79 2.71 2ddiA13 ASN 48 HD21 0.04 0.72 0.02 -0.04 7.03 7.76 2ddiA13 ASN 48 HD22 0.14 0.31 0.19 -0.04 7.74 8.33 2ddiA13 ASN 49 H -0.43 0.53 -0.02 -0.55 8.53 8.06 2ddiA13 ASN 49 HA 0.10 0.18 0.80 -0.75 4.76 5.08 2ddiA13 ASN 49 HB2 -0.16 0.13 -0.27 -0.04 2.88 2.54 2ddiA13 ASN 49 HB3 -0.24 -0.03 0.05 -0.04 2.79 2.53 2ddiA13 ASN 49 HD21 -0.85 0.07 -0.06 -0.04 7.03 6.15 2ddiA13 ASN 49 HD22 -1.55 -0.06 -0.05 -0.04 7.74 6.04 2ddiA13 PHE 50 H 0.18 0.76 0.30 -0.55 8.34 9.03 2ddiA13 PHE 50 HA -0.57 0.16 0.88 -0.75 4.62 4.34 2ddiA13 PHE 50 HB2 0.14 0.06 -0.13 -0.04 3.15 3.19 2ddiA13 PHE 50 HB3 -0.08 -0.15 -0.01 -0.04 3.06 2.78 2ddiA13 PHE 50 HD2 -0.03 0.02 -0.21 -0.04 7.28 7.03 2ddiA13 PHE 50 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.30 2ddiA13 PHE 50 HZ -0.04 -0.07 -0.02 -0.04 7.32 7.15 2ddiA13 HIS 51 H -0.54 0.12 0.17 -0.55 8.41 7.61 2ddiA13 HIS 51 HA 0.14 0.21 0.42 -0.75 4.63 4.64 2ddiA13 HIS 51 HB2 0.07 -0.07 0.03 -0.04 3.26 3.25 2ddiA13 HIS 51 HB3 0.06 0.06 0.10 -0.04 3.20 3.37 2ddiA13 HIS 51 HD2 0.01 0.07 -0.16 -0.04 6.97 6.84 2ddiA13 HIS 51 HE1 -0.01 0.03 0.05 -0.04 7.75 7.78 2ddiA13 SER 52 H 0.05 0.11 -0.04 -0.55 8.46 8.04 2ddiA13 SER 52 HA -0.42 0.23 0.55 -0.75 4.49 4.09 2ddiA13 SER 52 HB2 -0.25 -0.14 0.04 -0.04 3.95 3.55 2ddiA13 SER 52 HB3 -0.06 0.28 -0.08 -0.04 3.93 4.03 2ddiA13 ARG 53 H -1.25 0.23 0.08 -0.55 8.46 6.97 2ddiA13 ARG 53 HA -1.08 0.14 0.38 -0.75 4.34 3.02 2ddiA13 ARG 53 HB2 -2.21 0.08 0.06 -0.04 1.90 -0.21 2ddiA13 ARG 53 HB3 -0.74 -0.05 0.11 -0.04 1.80 1.08 2ddiA13 ARG 53 HG2 -0.37 0.05 -0.03 -0.04 1.67 1.28 2ddiA13 ARG 53 HG3 -0.37 -0.00 -0.24 -0.04 1.67 1.02 2ddiA13 ARG 53 HD2 -0.28 -0.10 -0.01 -0.04 3.22 2.80 2ddiA13 ARG 53 HD3 -0.09 0.10 -0.04 -0.04 3.22 3.15 2ddiA13 GLU 54 H -0.41 0.08 -0.10 -0.55 8.60 7.62 2ddiA13 GLU 54 HA -0.26 0.15 0.36 -0.75 4.29 3.79 2ddiA13 GLU 54 HB2 -0.17 0.11 0.07 -0.04 2.09 2.06 2ddiA13 GLU 54 HB3 -0.18 -0.06 0.08 -0.04 1.99 1.79 2ddiA13 GLU 54 HG2 -0.09 0.05 -0.14 -0.04 2.34 2.13 2ddiA13 GLU 54 HG3 -0.07 0.08 -0.03 -0.04 2.34 2.28 2ddiA13 SER 55 H -0.11 0.08 -0.17 -0.55 8.46 7.72 2ddiA13 SER 55 HA -0.01 0.11 0.15 -0.75 4.49 3.98 2ddiA13 SER 55 HB2 0.21 0.09 0.04 -0.04 3.95 4.25 2ddiA13 SER 55 HB3 0.11 0.05 0.05 -0.04 3.93 4.09 2ddiA13 CYS 56 H -0.19 0.31 -0.52 -0.55 8.50 7.55 2ddiA13 CYS 56 HA -1.21 0.04 0.52 -0.75 4.58 3.18 2ddiA13 CYS 56 HB2 -0.10 0.05 -0.01 -0.04 2.97 2.87 2ddiA13 CYS 56 HB3 -0.18 0.16 0.08 -0.04 2.97 2.98 2ddiA13 GLU 57 H -0.21 0.56 0.01 -0.55 8.60 8.41 2ddiA13 GLU 57 HA -0.02 0.14 0.46 -0.75 4.29 4.11 2ddiA13 GLU 57 HB2 -0.24 0.03 0.06 -0.04 2.09 1.89 2ddiA13 GLU 57 HB3 -0.11 -0.02 0.00 -0.04 1.99 1.82 2ddiA13 GLU 57 HG2 0.05 -0.02 0.03 -0.04 2.34 2.35 2ddiA13 GLU 57 HG3 -0.09 0.08 0.07 -0.04 2.34 2.35 2ddiA13 ASP 58 H -0.16 0.49 -0.26 -0.55 8.40 7.92 2ddiA13 ASP 58 HA 0.04 0.04 0.67 -0.75 4.63 4.63 2ddiA13 ASP 58 HB2 -0.03 -0.01 -0.00 -0.04 2.71 2.63 2ddiA13 ASP 58 HB3 -0.04 0.01 -0.05 -0.04 2.70 2.57 2ddiA13 ALA 59 H -0.14 0.25 -0.37 -0.55 8.40 7.60 2ddiA13 ALA 59 HA 0.05 -0.01 0.52 -0.75 4.34 4.14 2ddiA13 ALA 59 HB3 -0.07 -0.01 0.17 -0.04 1.41 1.46 2ddiA13 CYS 60 H -0.20 0.48 -0.01 -0.55 8.50 8.22 2ddiA13 CYS 60 HA -0.17 0.14 0.67 -0.75 4.58 4.47 2ddiA13 CYS 60 HB2 -0.74 -0.02 0.08 -0.04 2.97 2.25 2ddiA13 CYS 60 HB3 -0.73 0.07 -0.03 -0.04 2.97 2.24 2ddiA13 PRO 61 HA -0.08 0.14 0.55 -0.51 4.44 4.54 2ddiA13 PRO 61 HB2 -0.17 0.10 0.07 -0.04 2.28 2.24 2ddiA13 PRO 61 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 2ddiA13 PRO 61 HG2 -0.25 -0.02 -0.03 -0.04 2.03 1.69 2ddiA13 PRO 61 HG3 -0.74 -0.00 0.04 -0.04 2.03 1.29 2ddiA13 PRO 61 HD2 -0.18 -0.00 0.26 -0.04 3.68 3.71 2ddiA13 PRO 61 HD3 -0.09 0.38 0.07 -0.04 3.65 3.97 2ddiA13 VAL 62 H -0.13 0.31 0.10 -0.55 8.24 7.97 2ddiA13 VAL 62 HA -0.02 0.05 0.31 -0.75 4.13 3.71 2ddiA13 VAL 62 HB 0.04 0.13 0.10 -0.04 2.12 2.35 2ddiA13 VAL 62 HG13 0.08 -0.04 0.12 -0.04 0.97 1.09 2ddiA13 VAL 62 HG23 0.11 0.05 -0.21 -0.04 0.95 0.86 2ddiA13 VAL 63 H 0.05 0.14 0.11 -0.55 8.24 7.99 2ddiA13 VAL 63 HA 0.01 0.05 0.60 -0.75 4.13 4.04 2ddiA13 VAL 63 HB 0.10 0.04 -0.01 -0.04 2.12 2.22 2ddiA13 VAL 63 HG13 0.05 0.01 0.04 -0.04 0.97 1.02 2ddiA13 VAL 63 HG23 0.05 0.01 0.08 -0.04 0.95 1.05 2ddiA13 ASP 64 H 0.03 0.08 0.14 -0.55 8.40 8.10 2ddiA13 ASP 64 HA 0.01 0.04 0.24 -0.75 4.63 4.17 2ddiA13 ASP 64 HB2 -0.03 0.04 0.12 -0.04 2.71 2.80 2ddiA13 ASP 64 HB3 0.03 0.00 0.07 -0.04 2.70 2.76 2ddiA13 HIS 65 H 0.06 0.18 0.14 -0.55 8.41 8.25 2ddiA13 HIS 65 HA 0.09 0.08 0.63 -0.75 4.63 4.68 2ddiA13 HIS 65 HB2 0.06 -0.04 0.13 -0.04 3.26 3.38 2ddiA13 HIS 65 HB3 0.04 0.01 0.03 -0.04 3.20 3.24 2ddiA13 HIS 65 HD2 0.05 0.07 -0.08 -0.04 6.97 6.97 2ddiA13 HIS 65 HE1 -0.00 0.23 0.13 -0.04 7.75 8.06 2ddiA13 HIS 66 H 0.25 0.26 0.15 -0.55 8.41 8.53 2ddiA13 HIS 66 HA 0.09 -0.02 0.06 -0.75 4.63 4.01 2ddiA13 HIS 66 HB2 0.06 0.03 0.13 -0.04 3.26 3.44 2ddiA13 HIS 66 HB3 0.06 -0.02 0.15 -0.04 3.20 3.35 2ddiA13 HIS 66 HD2 0.04 -0.02 -0.02 -0.04 6.97 6.93 2ddiA13 HIS 66 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2ddiA13 HIS 67 H -0.05 0.02 -0.27 -0.55 8.41 7.56 2ddiA13 HIS 67 HA -0.14 0.08 0.48 -0.75 4.63 4.29 2ddiA13 HIS 67 HB2 -0.04 -0.02 0.06 -0.04 3.26 3.23 2ddiA13 HIS 67 HB3 -0.02 0.10 -0.10 -0.04 3.20 3.14 2ddiA13 HIS 67 HD2 -0.05 0.01 -0.07 -0.04 6.97 6.82 2ddiA13 HIS 67 HE1 -0.05 0.09 -0.15 -0.04 7.75 7.60 2ddiA13 HIS 68 H -1.76 0.17 -0.20 -0.55 8.41 6.08 2ddiA13 HIS 68 HA -0.29 -0.02 0.31 -0.75 4.63 3.88 2ddiA13 HIS 68 HB2 -0.17 0.11 0.22 -0.04 3.26 3.38 2ddiA13 HIS 68 HB3 -0.21 -0.07 -0.09 -0.04 3.20 2.79 2ddiA13 HIS 68 HD2 -0.11 -0.15 -0.25 -0.04 6.97 6.42 2ddiA13 HIS 68 HE1 0.01 -0.07 0.02 -0.04 7.75 7.66 2ddiA13 HIS 69 H -0.44 0.06 0.09 -0.55 8.41 7.57 2ddiA13 HIS 69 HA -0.17 0.07 0.61 -0.75 4.63 4.38 2ddiA13 HIS 69 HB2 -0.14 0.02 0.14 -0.04 3.26 3.24 2ddiA13 HIS 69 HB3 -0.26 -0.04 0.12 -0.04 3.20 2.98 2ddiA13 HIS 69 HD2 -0.04 0.06 -0.09 -0.04 6.97 6.85 2ddiA13 HIS 69 HE1 -0.12 -0.07 -0.01 -0.04 7.75 7.50 2ddiA13 HIS 70 H -0.49 0.15 0.13 -0.55 8.41 7.65 2ddiA13 HIS 70 HA -0.01 0.08 0.11 -0.75 4.63 4.04 2ddiA13 HIS 70 HB2 -0.14 -0.01 0.09 -0.04 3.26 3.16 2ddiA13 HIS 70 HB3 -0.31 0.07 0.07 -0.04 3.20 2.99 2ddiA13 HIS 70 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.90 2ddiA13 HIS 70 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73