============================================================================= 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 -11.963 -10.442 3.525 -99.200 -91.000 TRP 22 1.040 4.617 18.300 -5.842 -99.200 -91.000 TRP6 22 1.020 2.291 17.770 -6.156 -99.200 -91.000 TRP 26 1.040 7.503 3.305 -0.279 -99.200 -91.000 TRP6 26 1.020 8.499 1.824 -1.873 -99.200 -91.000 TYR 28 0.840 -0.402 -4.836 -3.945 -99.200 -91.000 HIS 36 0.900 3.727 2.514 -7.948 -99.200 -91.000 PHE 38 1.000 1.344 7.660 -3.452 -99.200 -91.000 TYR 40 0.840 -0.119 12.142 1.152 -99.200 -91.000 PHE 50 1.000 -0.061 0.377 1.796 -99.200 -91.000 HIS 51 0.900 1.917 4.667 6.690 -99.200 -91.000 HIS 65 0.900 5.234 -10.203 4.015 -99.200 -91.000 HIS 66 0.900 1.295 -10.839 8.353 -99.200 -91.000 HIS 67 0.900 -2.480 -16.953 10.386 -99.200 -91.000 HIS 68 0.900 -2.388 -9.913 5.336 -99.200 -91.000 HIS 69 0.900 -8.657 -11.494 1.205 -99.200 -91.000 HIS 70 0.900 -2.454 -11.174 -2.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA8 GLU 1 HA 0.03 -0.05 0.23 -0.75 4.29 3.76 2ddiA8 GLU 1 HB2 -0.11 0.08 0.16 -0.04 2.09 2.18 2ddiA8 GLU 1 HB3 -0.03 0.05 0.06 -0.04 1.99 2.03 2ddiA8 GLU 1 HG2 0.02 0.01 0.07 -0.04 2.34 2.41 2ddiA8 GLU 1 HG3 0.04 -0.05 0.10 -0.04 2.34 2.39 2ddiA8 ALA 2 H -0.01 0.11 0.15 -0.55 8.40 8.09 2ddiA8 ALA 2 HA -0.02 0.04 0.73 -0.75 4.34 4.34 2ddiA8 ALA 2 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2ddiA8 GLU 3 H -0.01 0.17 0.32 -0.55 8.60 8.54 2ddiA8 GLU 3 HA -0.00 0.16 0.73 -0.75 4.29 4.42 2ddiA8 GLU 3 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.04 2ddiA8 GLU 3 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 2ddiA8 GLU 3 HG2 -0.01 0.05 0.09 -0.04 2.34 2.42 2ddiA8 GLU 3 HG3 -0.03 0.12 -0.29 -0.04 2.34 2.09 2ddiA8 ALA 4 H 0.01 0.17 0.23 -0.55 8.40 8.26 2ddiA8 ALA 4 HA 0.02 0.21 0.80 -0.75 4.34 4.62 2ddiA8 ALA 4 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 2ddiA8 GLU 5 H 0.04 0.16 0.09 -0.55 8.60 8.35 2ddiA8 GLU 5 HA 0.05 0.08 0.24 -0.75 4.29 3.91 2ddiA8 GLU 5 HB2 0.06 -0.03 0.11 -0.04 2.09 2.19 2ddiA8 GLU 5 HB3 0.05 0.05 0.03 -0.04 1.99 2.07 2ddiA8 GLU 5 HG2 0.02 0.03 0.05 -0.04 2.34 2.41 2ddiA8 GLU 5 HG3 0.03 -0.04 0.11 -0.04 2.34 2.40 2ddiA8 PHE 6 H 0.16 0.06 -0.29 -0.55 8.34 7.72 2ddiA8 PHE 6 HA 0.01 0.16 0.60 -0.75 4.62 4.63 2ddiA8 PHE 6 HB2 -0.02 0.06 -0.15 -0.04 3.15 3.00 2ddiA8 PHE 6 HB3 -0.03 -0.04 0.11 -0.04 3.06 3.06 2ddiA8 PHE 6 HD2 -0.06 0.02 0.04 -0.04 7.28 7.24 2ddiA8 PHE 6 HE2 -0.30 -0.00 0.01 -0.04 7.38 7.05 2ddiA8 PHE 6 HZ -0.40 -0.01 0.01 -0.04 7.32 6.88 2ddiA8 THR 7 H -0.01 0.42 -0.05 -0.55 8.28 8.09 2ddiA8 THR 7 HA -0.08 0.05 0.33 -0.75 4.39 3.95 2ddiA8 THR 7 HB 0.04 -0.14 -0.19 -0.04 4.32 3.99 2ddiA8 THR 7 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2ddiA8 ASP 8 H -0.06 0.24 0.15 -0.55 8.40 8.18 2ddiA8 ASP 8 HA -0.03 0.15 0.82 -0.75 4.63 4.81 2ddiA8 ASP 8 HB2 -0.11 0.06 -0.02 -0.04 2.71 2.60 2ddiA8 ASP 8 HB3 -0.09 -0.01 0.01 -0.04 2.70 2.57 2ddiA8 ALA 9 H -0.02 0.91 0.23 -0.55 8.40 8.97 2ddiA8 ALA 9 HA -0.01 -0.03 0.37 -0.75 4.34 3.91 2ddiA8 ALA 9 HB3 -0.08 0.07 -0.16 -0.04 1.41 1.20 2ddiA8 CYS 10 H 0.07 0.08 -0.56 -0.55 8.50 7.53 2ddiA8 CYS 10 HA 0.23 0.04 0.39 -0.75 4.58 4.48 2ddiA8 CYS 10 HB2 -0.19 -0.00 0.02 -0.04 2.97 2.75 2ddiA8 CYS 10 HB3 0.05 0.00 -0.01 -0.04 2.97 2.97 2ddiA8 VAL 11 H 0.04 0.36 -0.38 -0.55 8.24 7.72 2ddiA8 VAL 11 HA 0.12 0.04 0.58 -0.75 4.13 4.11 2ddiA8 VAL 11 HB 0.04 0.00 0.04 -0.04 2.12 2.16 2ddiA8 VAL 11 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 2ddiA8 VAL 11 HG23 0.05 -0.00 0.02 -0.04 0.95 0.97 2ddiA8 LEU 12 H 0.03 0.51 -0.10 -0.55 8.37 8.26 2ddiA8 LEU 12 HA 0.02 0.01 0.55 -0.75 4.35 4.17 2ddiA8 LEU 12 HB2 0.01 -0.11 0.11 -0.04 1.64 1.61 2ddiA8 LEU 12 HB3 -0.00 0.04 0.23 -0.04 1.64 1.87 2ddiA8 LEU 12 HG -0.02 0.32 -0.04 -0.04 1.64 1.85 2ddiA8 LEU 12 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 2ddiA8 LEU 12 HD23 -0.03 -0.05 0.04 -0.04 0.89 0.81 2ddiA8 PRO 13 HA -0.03 0.18 0.53 -0.51 4.44 4.61 2ddiA8 PRO 13 HB2 -0.04 0.07 0.00 -0.04 2.28 2.27 2ddiA8 PRO 13 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 2ddiA8 PRO 13 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 2ddiA8 PRO 13 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2ddiA8 PRO 13 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 2ddiA8 PRO 13 HD3 0.01 0.15 0.21 -0.04 3.65 3.97 2ddiA8 ALA 14 H -0.14 0.10 0.11 -0.55 8.40 7.91 2ddiA8 ALA 14 HA -0.48 0.21 0.57 -0.75 4.34 3.89 2ddiA8 ALA 14 HB3 -1.00 0.01 0.02 -0.04 1.41 0.40 2ddiA8 VAL 15 H -0.13 0.24 0.13 -0.55 8.24 7.93 2ddiA8 VAL 15 HA 0.04 0.09 0.77 -0.75 4.13 4.28 2ddiA8 VAL 15 HB 0.07 -0.15 0.15 -0.04 2.12 2.15 2ddiA8 VAL 15 HG13 0.09 0.01 -0.01 -0.04 0.97 1.02 2ddiA8 VAL 15 HG23 -0.00 0.06 -0.03 -0.04 0.95 0.94 2ddiA8 GLN 16 H 0.16 0.13 0.19 -0.55 8.47 8.41 2ddiA8 GLN 16 HA 0.55 0.11 0.63 -0.75 4.36 4.89 2ddiA8 GLN 16 HB2 0.20 0.02 0.14 -0.04 2.15 2.48 2ddiA8 GLN 16 HB3 0.31 0.04 0.07 -0.04 2.02 2.40 2ddiA8 GLN 16 HG2 0.35 0.10 0.01 -0.04 2.40 2.82 2ddiA8 GLN 16 HG3 0.14 -0.02 0.08 -0.04 2.39 2.55 2ddiA8 GLN 16 HE21 0.08 0.49 0.11 -0.04 6.97 7.60 2ddiA8 GLN 16 HE22 -0.21 -0.09 0.01 -0.04 7.69 7.35 2ddiA8 GLY 17 H 0.17 -0.06 0.04 -0.55 8.43 8.04 2ddiA8 GLY 17 HA2 0.12 0.02 0.37 -0.51 4.01 4.01 2ddiA8 GLY 17 HA3 0.13 0.23 0.73 -0.51 4.01 4.58 2ddiA8 PRO 18 HA 0.05 0.12 0.43 -0.51 4.44 4.53 2ddiA8 PRO 18 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2ddiA8 PRO 18 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 2ddiA8 PRO 18 HG2 -0.01 -0.00 -0.01 -0.04 2.03 1.97 2ddiA8 PRO 18 HG3 0.02 0.01 0.04 -0.04 2.03 2.05 2ddiA8 PRO 18 HD2 0.03 0.17 0.15 -0.04 3.68 3.98 2ddiA8 PRO 18 HD3 0.05 0.09 0.14 -0.04 3.65 3.89 2ddiA8 CYS 19 H -0.05 0.02 -0.31 -0.55 8.50 7.62 2ddiA8 CYS 19 HA -0.13 0.09 0.45 -0.75 4.58 4.24 2ddiA8 CYS 19 HB2 -0.22 0.06 0.08 -0.04 2.97 2.85 2ddiA8 CYS 19 HB3 -0.28 -0.14 0.23 -0.04 2.97 2.74 2ddiA8 ARG 20 H -0.41 0.06 0.18 -0.55 8.46 7.74 2ddiA8 ARG 20 HA -1.30 0.22 0.70 -0.75 4.34 3.19 2ddiA8 ARG 20 HB2 -0.25 -0.05 0.02 -0.04 1.90 1.57 2ddiA8 ARG 20 HB3 -0.29 -0.02 0.13 -0.04 1.80 1.58 2ddiA8 ARG 20 HG2 0.04 -0.05 0.01 -0.04 1.67 1.64 2ddiA8 ARG 20 HG3 -0.01 0.24 -0.08 -0.04 1.67 1.77 2ddiA8 ARG 20 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2ddiA8 ARG 20 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2ddiA8 GLY 21 H -0.76 0.11 0.15 -0.55 8.43 7.39 2ddiA8 GLY 21 HA2 -0.63 0.13 0.73 -0.51 4.01 3.74 2ddiA8 GLY 21 HA3 -0.41 0.03 0.27 -0.51 4.01 3.39 2ddiA8 TRP 22 H -0.14 0.19 0.05 -0.55 7.97 7.53 2ddiA8 TRP 22 HA -0.09 0.36 0.92 -0.75 4.62 5.05 2ddiA8 TRP 22 HB2 -0.04 -0.05 0.06 -0.04 3.23 3.16 2ddiA8 TRP 22 HB3 -0.05 -0.01 -0.07 -0.04 3.23 3.06 2ddiA8 TRP 22 HD1 -0.03 -0.05 -0.06 -0.04 7.22 7.05 2ddiA8 TRP 22 HE1 -0.02 -0.04 -0.04 -0.04 10.20 10.06 2ddiA8 TRP 22 HE3 -0.06 0.11 -0.25 -0.04 7.59 7.34 2ddiA8 TRP 22 HZ2 -0.01 -0.05 -0.01 -0.04 7.44 7.33 2ddiA8 TRP 22 HZ3 -0.02 0.01 -0.23 -0.04 7.13 6.85 2ddiA8 TRP 22 HH2 -0.01 0.05 -0.00 -0.04 7.19 7.19 2ddiA8 GLU 23 H 0.11 0.83 0.20 -0.55 8.60 9.19 2ddiA8 GLU 23 HA 0.05 0.15 0.72 -0.75 4.29 4.46 2ddiA8 GLU 23 HB2 -0.02 -0.01 -0.22 -0.04 2.09 1.80 2ddiA8 GLU 23 HB3 -0.05 -0.07 -0.15 -0.04 1.99 1.69 2ddiA8 GLU 23 HG2 0.21 -0.06 -0.10 -0.04 2.34 2.35 2ddiA8 GLU 23 HG3 0.22 0.04 -0.26 -0.04 2.34 2.30 2ddiA8 PRO 24 HA -0.15 0.22 0.72 -0.51 4.44 4.72 2ddiA8 PRO 24 HB2 -0.07 0.01 0.03 -0.04 2.28 2.20 2ddiA8 PRO 24 HB3 -0.06 -0.00 0.09 -0.04 2.02 2.01 2ddiA8 PRO 24 HG2 0.03 0.02 0.16 -0.04 2.03 2.19 2ddiA8 PRO 24 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 2ddiA8 PRO 24 HD2 0.04 0.07 0.26 -0.04 3.68 4.01 2ddiA8 PRO 24 HD3 0.03 0.16 0.11 -0.04 3.65 3.91 2ddiA8 ARG 25 H -0.45 0.60 0.44 -0.55 8.46 8.50 2ddiA8 ARG 25 HA 0.02 0.17 0.69 -0.75 4.34 4.47 2ddiA8 ARG 25 HB2 -0.87 -0.01 -0.00 -0.04 1.90 0.98 2ddiA8 ARG 25 HB3 -0.11 -0.00 0.15 -0.04 1.80 1.80 2ddiA8 ARG 25 HG2 0.02 -0.01 -0.57 -0.04 1.67 1.07 2ddiA8 ARG 25 HG3 -0.30 -0.05 -0.11 -0.04 1.67 1.17 2ddiA8 ARG 25 HD2 -0.00 0.05 -0.09 -0.04 3.22 3.14 2ddiA8 ARG 25 HD3 0.08 0.10 0.13 -0.04 3.22 3.50 2ddiA8 TRP 26 H 0.33 0.52 0.21 -0.55 7.97 8.48 2ddiA8 TRP 26 HA 0.22 0.24 0.82 -0.75 4.62 5.14 2ddiA8 TRP 26 HB2 0.13 -0.08 -0.24 -0.04 3.23 3.01 2ddiA8 TRP 26 HB3 0.12 0.02 -0.25 -0.04 3.23 3.08 2ddiA8 TRP 26 HD1 0.04 0.12 -0.46 -0.04 7.22 6.87 2ddiA8 TRP 26 HE1 0.04 0.05 -0.14 -0.04 10.20 10.11 2ddiA8 TRP 26 HE3 0.04 0.03 -0.38 -0.04 7.59 7.24 2ddiA8 TRP 26 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 2ddiA8 TRP 26 HZ3 0.05 0.26 -0.23 -0.04 7.13 7.17 2ddiA8 TRP 26 HH2 0.04 0.03 -0.02 -0.04 7.19 7.20 2ddiA8 ALA 27 H 0.16 0.73 0.25 -0.55 8.40 8.98 2ddiA8 ALA 27 HA 0.35 0.05 0.57 -0.75 4.34 4.55 2ddiA8 ALA 27 HB3 -0.42 0.08 -0.03 -0.04 1.41 1.00 2ddiA8 TYR 28 H 0.37 0.14 0.09 -0.55 8.29 8.34 2ddiA8 TYR 28 HA 0.01 0.07 0.55 -0.75 4.56 4.43 2ddiA8 TYR 28 HB2 0.04 -0.06 0.03 -0.04 3.06 3.03 2ddiA8 TYR 28 HB3 0.09 0.08 0.13 -0.04 2.98 3.24 2ddiA8 TYR 28 HD2 -0.03 0.11 -0.26 -0.04 7.15 6.93 2ddiA8 TYR 28 HE2 -0.01 0.05 -0.24 -0.04 6.85 6.61 2ddiA8 SER 29 H -0.53 0.65 0.21 -0.55 8.46 8.25 2ddiA8 SER 29 HA -0.04 0.25 0.73 -0.75 4.49 4.68 2ddiA8 SER 29 HB2 -0.01 0.17 0.19 -0.04 3.95 4.26 2ddiA8 SER 29 HB3 0.01 -0.12 0.05 -0.04 3.93 3.82 2ddiA8 PRO 30 HA -0.02 0.11 0.48 -0.51 4.44 4.51 2ddiA8 PRO 30 HB2 0.11 0.01 0.04 -0.04 2.28 2.40 2ddiA8 PRO 30 HB3 0.28 0.05 0.06 -0.04 2.02 2.36 2ddiA8 PRO 30 HG2 0.06 -0.05 0.12 -0.04 2.03 2.12 2ddiA8 PRO 30 HG3 0.12 0.16 0.15 -0.04 2.03 2.42 2ddiA8 PRO 30 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 2ddiA8 PRO 30 HD3 0.17 0.54 0.04 -0.04 3.65 4.36 2ddiA8 LEU 31 H -0.02 0.20 -0.06 -0.55 8.37 7.94 2ddiA8 LEU 31 HA -0.00 0.10 0.41 -0.75 4.35 4.11 2ddiA8 LEU 31 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.63 2ddiA8 LEU 31 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 2ddiA8 LEU 31 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2ddiA8 LEU 31 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2ddiA8 LEU 31 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 2ddiA8 LEU 32 H -0.11 0.14 -0.65 -0.55 8.37 7.20 2ddiA8 LEU 32 HA -0.03 0.15 0.72 -0.75 4.35 4.43 2ddiA8 LEU 32 HB2 -0.07 0.06 0.05 -0.04 1.64 1.64 2ddiA8 LEU 32 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.58 2ddiA8 LEU 32 HG -0.02 -0.06 -0.24 -0.04 1.64 1.27 2ddiA8 LEU 32 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2ddiA8 LEU 32 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2ddiA8 GLN 33 H -0.14 0.10 -0.27 -0.55 8.47 7.62 2ddiA8 GLN 33 HA -0.12 -0.02 0.37 -0.75 4.36 3.84 2ddiA8 GLN 33 HB2 0.03 0.03 -0.01 -0.04 2.15 2.16 2ddiA8 GLN 33 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2ddiA8 GLN 33 HG2 0.28 0.00 0.10 -0.04 2.40 2.75 2ddiA8 GLN 33 HG3 0.10 -0.07 0.05 -0.04 2.39 2.43 2ddiA8 GLN 33 HE21 0.08 0.08 0.18 -0.04 6.97 7.26 2ddiA8 GLN 33 HE22 0.10 -0.14 0.13 -0.04 7.69 7.74 2ddiA8 GLN 34 H -0.56 0.41 -0.12 -0.55 8.47 7.66 2ddiA8 GLN 34 HA 0.02 0.13 0.56 -0.75 4.36 4.31 2ddiA8 GLN 34 HB2 -0.01 0.19 -0.37 -0.04 2.15 1.91 2ddiA8 GLN 34 HB3 -0.02 -0.03 -0.18 -0.04 2.02 1.76 2ddiA8 GLN 34 HG2 0.04 -0.02 0.01 -0.04 2.40 2.39 2ddiA8 GLN 34 HG3 0.08 0.10 0.05 -0.04 2.39 2.58 2ddiA8 GLN 34 HE21 0.04 0.03 0.06 -0.04 6.97 7.07 2ddiA8 GLN 34 HE22 0.05 -0.06 0.06 -0.04 7.69 7.69 2ddiA8 CYS 35 H 0.09 0.15 0.14 -0.55 8.50 8.33 2ddiA8 CYS 35 HA 0.09 0.22 0.72 -0.75 4.58 4.85 2ddiA8 CYS 35 HB2 0.17 -0.04 0.03 -0.04 2.97 3.09 2ddiA8 CYS 35 HB3 0.40 -0.02 -0.16 -0.04 2.97 3.15 2ddiA8 HIS 36 H -0.03 0.70 0.35 -0.55 8.41 8.90 2ddiA8 HIS 36 HA 0.14 0.11 0.80 -0.75 4.63 4.93 2ddiA8 HIS 36 HB2 -0.05 0.02 0.11 -0.04 3.26 3.30 2ddiA8 HIS 36 HB3 0.03 -0.01 -0.14 -0.04 3.20 3.03 2ddiA8 HIS 36 HD2 -0.03 -0.02 -0.07 -0.04 6.97 6.80 2ddiA8 HIS 36 HE1 -0.06 -0.07 -0.05 -0.04 7.75 7.53 2ddiA8 PRO 37 HA -1.05 0.18 0.66 -0.51 4.44 3.73 2ddiA8 PRO 37 HB2 -0.33 -0.01 -0.05 -0.04 2.28 1.86 2ddiA8 PRO 37 HB3 -0.71 0.04 0.10 -0.04 2.02 1.41 2ddiA8 PRO 37 HG2 -0.38 0.02 0.06 -0.04 2.03 1.69 2ddiA8 PRO 37 HG3 -1.51 -0.01 0.04 -0.04 2.03 0.51 2ddiA8 PRO 37 HD2 -0.21 0.11 0.21 -0.04 3.68 3.75 2ddiA8 PRO 37 HD3 -0.59 0.11 0.19 -0.04 3.65 3.32 2ddiA8 PHE 38 H -0.21 0.60 0.39 -0.55 8.34 8.57 2ddiA8 PHE 38 HA -0.05 0.07 0.41 -0.75 4.62 4.29 2ddiA8 PHE 38 HB2 0.03 -0.03 0.06 -0.04 3.15 3.17 2ddiA8 PHE 38 HB3 0.04 0.12 -0.27 -0.04 3.06 2.91 2ddiA8 PHE 38 HD2 0.00 0.04 -0.48 -0.04 7.28 6.80 2ddiA8 PHE 38 HE2 0.07 0.10 -0.36 -0.04 7.38 7.14 2ddiA8 PHE 38 HZ -0.07 0.05 -0.04 -0.04 7.32 7.23 2ddiA8 VAL 39 H 0.15 0.20 0.09 -0.55 8.24 8.12 2ddiA8 VAL 39 HA -0.11 0.11 0.79 -0.75 4.13 4.17 2ddiA8 VAL 39 HB -0.14 -0.02 0.13 -0.04 2.12 2.05 2ddiA8 VAL 39 HG13 -0.14 0.00 -0.14 -0.04 0.97 0.65 2ddiA8 VAL 39 HG23 -0.13 -0.01 -0.11 -0.04 0.95 0.66 2ddiA8 TYR 40 H -0.09 0.63 0.31 -0.55 8.29 8.60 2ddiA8 TYR 40 HA 0.14 0.17 0.85 -0.75 4.56 4.96 2ddiA8 TYR 40 HB2 -0.51 0.03 0.02 -0.04 3.06 2.56 2ddiA8 TYR 40 HB3 -0.35 0.16 0.11 -0.04 2.98 2.87 2ddiA8 TYR 40 HD2 0.06 0.13 -0.02 -0.04 7.15 7.28 2ddiA8 TYR 40 HE2 0.04 0.08 -0.11 -0.04 6.85 6.82 2ddiA8 GLY 41 H -0.40 0.67 0.30 -0.55 8.43 8.46 2ddiA8 GLY 41 HA2 -0.15 0.45 0.71 -0.51 4.01 4.50 2ddiA8 GLY 41 HA3 -0.20 -0.01 0.24 -0.51 4.01 3.53 2ddiA8 GLY 42 H -2.07 0.16 -0.09 -0.55 8.43 5.89 2ddiA8 GLY 42 HA2 -0.25 0.03 0.23 -0.51 4.01 3.52 2ddiA8 GLY 42 HA3 -0.24 0.05 0.22 -0.51 4.01 3.53 2ddiA8 CYS 43 H -0.35 0.06 -0.50 -0.55 8.50 7.17 2ddiA8 CYS 43 HA 0.00 0.17 0.60 -0.75 4.58 4.59 2ddiA8 CYS 43 HB2 -0.03 -0.05 0.16 -0.04 2.97 3.01 2ddiA8 CYS 43 HB3 -0.09 0.07 -0.07 -0.04 2.97 2.83 2ddiA8 GLU 44 H 0.03 0.07 0.11 -0.55 8.60 8.27 2ddiA8 GLU 44 HA 0.08 0.04 0.37 -0.75 4.29 4.03 2ddiA8 GLU 44 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 2ddiA8 GLU 44 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 2ddiA8 GLU 44 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2ddiA8 GLU 44 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 2ddiA8 GLY 45 H 0.11 0.32 0.26 -0.55 8.43 8.57 2ddiA8 GLY 45 HA2 0.14 -0.02 0.53 -0.51 4.01 4.15 2ddiA8 GLY 45 HA3 0.25 0.17 0.19 -0.51 4.01 4.11 2ddiA8 ASN 46 H 0.06 0.11 0.09 -0.55 8.53 8.24 2ddiA8 ASN 46 HA 0.00 0.19 0.65 -0.75 4.76 4.85 2ddiA8 ASN 46 HB2 -0.02 0.04 0.07 -0.04 2.88 2.94 2ddiA8 ASN 46 HB3 -0.02 -0.15 0.19 -0.04 2.79 2.76 2ddiA8 ASN 46 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 2ddiA8 ASN 46 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2ddiA8 GLY 47 H -0.05 0.11 0.13 -0.55 8.43 8.08 2ddiA8 GLY 47 HA2 -0.13 0.14 0.35 -0.51 4.01 3.86 2ddiA8 GLY 47 HA3 -0.10 0.09 0.27 -0.51 4.01 3.76 2ddiA8 ASN 48 H -0.12 -0.01 -0.36 -0.55 8.53 7.49 2ddiA8 ASN 48 HA -0.42 0.14 0.67 -0.75 4.76 4.40 2ddiA8 ASN 48 HB2 -0.07 0.10 -0.15 -0.04 2.88 2.73 2ddiA8 ASN 48 HB3 -0.13 0.06 0.04 -0.04 2.79 2.73 2ddiA8 ASN 48 HD21 -0.00 0.66 -0.05 -0.04 7.03 7.60 2ddiA8 ASN 48 HD22 0.09 0.22 0.13 -0.04 7.74 8.15 2ddiA8 ASN 49 H -0.52 0.58 -0.81 -0.55 8.53 7.23 2ddiA8 ASN 49 HA 0.11 0.15 0.62 -0.75 4.76 4.89 2ddiA8 ASN 49 HB2 -0.13 0.04 -0.10 -0.04 2.88 2.65 2ddiA8 ASN 49 HB3 -0.22 0.03 0.07 -0.04 2.79 2.63 2ddiA8 ASN 49 HD21 -1.17 0.03 -0.06 -0.04 7.03 5.79 2ddiA8 ASN 49 HD22 -1.88 -0.06 -0.08 -0.04 7.74 5.68 2ddiA8 PHE 50 H 0.12 0.78 0.25 -0.55 8.34 8.93 2ddiA8 PHE 50 HA -0.63 0.18 0.85 -0.75 4.62 4.27 2ddiA8 PHE 50 HB2 0.13 0.03 -0.10 -0.04 3.15 3.17 2ddiA8 PHE 50 HB3 -0.11 -0.17 0.00 -0.04 3.06 2.74 2ddiA8 PHE 50 HD2 -0.01 -0.04 -0.22 -0.04 7.28 6.97 2ddiA8 PHE 50 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.28 2ddiA8 PHE 50 HZ -0.08 -0.07 -0.01 -0.04 7.32 7.12 2ddiA8 HIS 51 H -0.56 0.13 0.17 -0.55 8.41 7.61 2ddiA8 HIS 51 HA 0.13 0.21 0.32 -0.75 4.63 4.53 2ddiA8 HIS 51 HB2 0.06 -0.07 0.06 -0.04 3.26 3.27 2ddiA8 HIS 51 HB3 0.06 0.05 0.11 -0.04 3.20 3.38 2ddiA8 HIS 51 HD2 0.10 -0.07 0.08 -0.04 6.97 7.03 2ddiA8 HIS 51 HE1 -0.06 0.14 0.00 -0.04 7.75 7.78 2ddiA8 SER 52 H 0.01 0.11 -0.04 -0.55 8.46 7.99 2ddiA8 SER 52 HA -0.26 0.23 0.53 -0.75 4.49 4.24 2ddiA8 SER 52 HB2 -0.24 -0.14 0.09 -0.04 3.95 3.63 2ddiA8 SER 52 HB3 -0.04 0.29 -0.10 -0.04 3.93 4.04 2ddiA8 ARG 53 H -0.99 0.22 0.10 -0.55 8.46 7.24 2ddiA8 ARG 53 HA -1.33 0.15 0.44 -0.75 4.34 2.85 2ddiA8 ARG 53 HB2 -2.09 0.08 0.06 -0.04 1.90 -0.09 2ddiA8 ARG 53 HB3 -0.69 -0.04 0.11 -0.04 1.80 1.13 2ddiA8 ARG 53 HG2 -0.38 0.05 -0.02 -0.04 1.67 1.28 2ddiA8 ARG 53 HG3 -0.38 -0.00 -0.22 -0.04 1.67 1.03 2ddiA8 ARG 53 HD2 -0.42 -0.08 0.03 -0.04 3.22 2.70 2ddiA8 ARG 53 HD3 -0.30 0.09 -0.04 -0.04 3.22 2.93 2ddiA8 GLU 54 H -0.40 0.05 -0.10 -0.55 8.60 7.61 2ddiA8 GLU 54 HA -0.24 0.15 0.35 -0.75 4.29 3.80 2ddiA8 GLU 54 HB2 -0.18 0.09 0.08 -0.04 2.09 2.04 2ddiA8 GLU 54 HB3 -0.19 -0.08 0.09 -0.04 1.99 1.77 2ddiA8 GLU 54 HG2 -0.14 0.06 -0.16 -0.04 2.34 2.06 2ddiA8 GLU 54 HG3 -0.11 0.07 -0.03 -0.04 2.34 2.24 2ddiA8 SER 55 H -0.15 0.07 -0.17 -0.55 8.46 7.67 2ddiA8 SER 55 HA -0.07 0.11 0.16 -0.75 4.49 3.94 2ddiA8 SER 55 HB2 0.19 0.12 0.05 -0.04 3.95 4.26 2ddiA8 SER 55 HB3 0.09 0.06 0.06 -0.04 3.93 4.10 2ddiA8 CYS 56 H -0.31 0.26 -0.49 -0.55 8.50 7.41 2ddiA8 CYS 56 HA -1.83 0.05 0.44 -0.75 4.58 2.49 2ddiA8 CYS 56 HB2 -0.24 0.02 -0.01 -0.04 2.97 2.71 2ddiA8 CYS 56 HB3 -0.29 0.14 0.07 -0.04 2.97 2.85 2ddiA8 GLU 57 H -0.28 0.56 -0.04 -0.55 8.60 8.30 2ddiA8 GLU 57 HA -0.06 0.24 0.42 -0.75 4.29 4.13 2ddiA8 GLU 57 HB2 -0.14 0.02 0.08 -0.04 2.09 2.01 2ddiA8 GLU 57 HB3 0.07 -0.06 -0.04 -0.04 1.99 1.92 2ddiA8 GLU 57 HG2 0.02 0.05 0.07 -0.04 2.34 2.43 2ddiA8 GLU 57 HG3 -0.10 0.03 0.05 -0.04 2.34 2.28 2ddiA8 ASP 58 H -0.20 0.45 -0.37 -0.55 8.40 7.74 2ddiA8 ASP 58 HA 0.03 0.03 0.61 -0.75 4.63 4.55 2ddiA8 ASP 58 HB2 -0.23 -0.03 -0.02 -0.04 2.71 2.38 2ddiA8 ASP 58 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.62 2ddiA8 ALA 59 H -0.22 0.34 -0.22 -0.55 8.40 7.75 2ddiA8 ALA 59 HA -0.03 -0.02 0.48 -0.75 4.34 4.02 2ddiA8 ALA 59 HB3 -0.13 -0.02 0.14 -0.04 1.41 1.35 2ddiA8 CYS 60 H -0.39 0.63 0.01 -0.55 8.50 8.19 2ddiA8 CYS 60 HA -0.44 0.16 0.84 -0.75 4.58 4.38 2ddiA8 CYS 60 HB2 -1.07 -0.07 0.07 -0.04 2.97 1.87 2ddiA8 CYS 60 HB3 -1.63 0.04 -0.02 -0.04 2.97 1.32 2ddiA8 PRO 61 HA -0.04 0.14 0.55 -0.51 4.44 4.58 2ddiA8 PRO 61 HB2 -0.38 -0.07 -0.07 -0.04 2.28 1.72 2ddiA8 PRO 61 HB3 -0.12 0.17 0.05 -0.04 2.02 2.08 2ddiA8 PRO 61 HG2 -0.24 0.17 -0.12 -0.04 2.03 1.80 2ddiA8 PRO 61 HG3 -0.27 -0.12 -0.02 -0.04 2.03 1.57 2ddiA8 PRO 61 HD2 -0.52 -0.01 0.15 -0.04 3.68 3.26 2ddiA8 PRO 61 HD3 -0.03 0.31 -0.28 -0.04 3.65 3.61 2ddiA8 VAL 62 H -0.15 0.11 0.06 -0.55 8.24 7.71 2ddiA8 VAL 62 HA 0.10 0.11 0.40 -0.75 4.13 3.99 2ddiA8 VAL 62 HB -0.07 0.06 0.19 -0.04 2.12 2.25 2ddiA8 VAL 62 HG13 0.01 -0.04 0.11 -0.04 0.97 1.01 2ddiA8 VAL 62 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 2ddiA8 VAL 63 H -0.04 0.08 0.10 -0.55 8.24 7.83 2ddiA8 VAL 63 HA -0.03 0.06 0.64 -0.75 4.13 4.05 2ddiA8 VAL 63 HB -0.09 0.01 -0.00 -0.04 2.12 2.00 2ddiA8 VAL 63 HG13 -0.04 0.02 0.02 -0.04 0.97 0.93 2ddiA8 VAL 63 HG23 -0.03 0.00 0.08 -0.04 0.95 0.96 2ddiA8 ASP 64 H -0.08 0.08 0.10 -0.55 8.40 7.96 2ddiA8 ASP 64 HA -0.39 0.12 0.38 -0.75 4.63 3.98 2ddiA8 ASP 64 HB2 -0.17 0.20 0.06 -0.04 2.71 2.75 2ddiA8 ASP 64 HB3 -0.09 -0.03 0.05 -0.04 2.70 2.59 2ddiA8 HIS 65 H -0.54 0.23 0.15 -0.55 8.41 7.70 2ddiA8 HIS 65 HA -0.20 0.09 0.25 -0.75 4.63 4.01 2ddiA8 HIS 65 HB2 -0.88 0.00 -0.01 -0.04 3.26 2.34 2ddiA8 HIS 65 HB3 -0.34 -0.01 0.12 -0.04 3.20 2.92 2ddiA8 HIS 65 HD2 -0.22 0.07 0.09 -0.04 6.97 6.87 2ddiA8 HIS 65 HE1 -0.11 -0.05 -0.06 -0.04 7.75 7.49 2ddiA8 HIS 66 H -0.09 -0.02 -0.79 -0.55 8.41 6.96 2ddiA8 HIS 66 HA -0.04 0.18 0.70 -0.75 4.63 4.72 2ddiA8 HIS 66 HB2 -0.24 0.00 -0.01 -0.04 3.26 2.97 2ddiA8 HIS 66 HB3 -0.11 0.06 0.03 -0.04 3.20 3.14 2ddiA8 HIS 66 HD2 -0.03 0.01 -0.08 -0.04 6.97 6.83 2ddiA8 HIS 66 HE1 0.03 0.28 0.05 -0.04 7.75 8.07 2ddiA8 HIS 67 H 0.05 -0.06 0.10 -0.55 8.41 7.96 2ddiA8 HIS 67 HA 0.03 0.07 0.17 -0.75 4.63 4.14 2ddiA8 HIS 67 HB2 0.05 -0.03 0.21 -0.04 3.26 3.45 2ddiA8 HIS 67 HB3 0.04 0.18 0.41 -0.04 3.20 3.78 2ddiA8 HIS 67 HD2 0.05 0.15 -0.09 -0.04 6.97 7.03 2ddiA8 HIS 67 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 2ddiA8 HIS 68 H -0.04 -0.01 0.16 -0.55 8.41 7.97 2ddiA8 HIS 68 HA 0.07 0.15 0.89 -0.75 4.63 4.99 2ddiA8 HIS 68 HB2 -0.04 -0.01 0.17 -0.04 3.26 3.34 2ddiA8 HIS 68 HB3 -0.16 -0.05 0.11 -0.04 3.20 3.06 2ddiA8 HIS 68 HD2 -0.42 -0.09 0.04 -0.04 6.97 6.47 2ddiA8 HIS 68 HE1 -0.15 0.17 0.09 -0.04 7.75 7.81 2ddiA8 HIS 69 H 0.26 0.06 0.13 -0.55 8.41 8.32 2ddiA8 HIS 69 HA 0.15 0.06 0.40 -0.75 4.63 4.48 2ddiA8 HIS 69 HB2 0.26 0.01 0.11 -0.04 3.26 3.60 2ddiA8 HIS 69 HB3 -0.11 -0.03 0.11 -0.04 3.20 3.12 2ddiA8 HIS 69 HD2 0.14 0.02 0.06 -0.04 6.97 7.14 2ddiA8 HIS 69 HE1 -0.19 -0.03 -0.08 -0.04 7.75 7.41 2ddiA8 HIS 70 H -0.29 0.39 0.07 -0.55 8.41 8.04 2ddiA8 HIS 70 HA -0.37 0.21 0.43 -0.75 4.63 4.15 2ddiA8 HIS 70 HB2 -0.10 0.09 -0.06 -0.04 3.26 3.15 2ddiA8 HIS 70 HB3 -0.09 -0.06 0.05 -0.04 3.20 3.05 2ddiA8 HIS 70 HD2 -0.07 0.15 -0.17 -0.04 6.97 6.84 2ddiA8 HIS 70 HE1 0.07 -0.05 -0.01 -0.04 7.75 7.72